NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage position program type
586247 2mi9 18998 cing 1-original 3 XEASY peak


# Number of dimensions 2
#INAME 1 H
#INAME 2 H
   1   9.629   0.911 0 U         2.069e+002 0.00e+000 -   0  301  190 0
# H N13/HD1 I11
   2   0.911   9.629 0 U         -1.231e+002 0.00e+000 -   0  190  301 0
# HD1 I11/H N13
   3   2.746   3.725 0 U         8.739e+002 0.00e+000 -   0  222  302 0
# HB2 C21/HA N13
   4   3.725   2.746 0 U         8.198e+002 0.00e+000 -   0  302  222 0
# HA N13/HB2 C21
   5   8.123   4.176 0 U         2.160e+002 0.00e+000 -   0  232  207 0
# H I12/HA I11
   6   4.176   8.123 0 U         4.849e+000 0.00e+000 -   0  207  232 0
# HA I11/H I12
   7   3.849   8.009 0 U         4.881e+001 0.00e+000 -   0  273  315 0
# HD2 P24/H I25
   8   8.009   3.849 0 U         2.524e+002 0.00e+000 -   0  315  273 0
# H I25/HD2 P24
   9   7.774   8.009 0 U         7.475e+002 0.00e+000 -   0  317  315 0
# H I26/H I25
  10   8.009   7.774 0 U         8.915e+002 0.00e+000 -   0  315  317 0
# H I25/H I26
  11   7.774   4.094 0 U         2.328e+002 0.00e+000 -   0  317  320 0
# H I26/HA G27
  12   4.094   7.774 0 U         8.539e+001 0.00e+000 -   0  320  317 0
# HA G27/H I26
  13   9.261   3.230 0 U         7.069e+002 0.00e+000 -   0  234  247 0
# H I2/HB2 C8
  14   3.230   9.261 0 U         4.943e+002 0.00e+000 -   0  247  234 0
# HB2 C8/H I2
  15   4.305   8.163 0 U         1.715e+002 0.00e+000 -   0  173   78 0
# HB T22/H F28
  16   8.163   4.305 0 U         4.269e+002 0.00e+000 -   0   78  173 0
# H F28/HB T22
  17   7.304   8.676 0 U         1.138e+002 0.00e+000 -   0  356  220 0
# HD F28/H C21
  18   8.676   7.304 0 U         1.890e+002 0.00e+000 -   0  220  356 0
# H C21/HD F28
  19   2.286   8.047 0 U         3.272e+002 0.00e+000 -   0  287  180 0
# HG3 Q14/H C15
  20   8.047   2.286 0 U         2.413e+002 0.00e+000 -   0  180  287 0
# H C15/HG3 Q14
  21   4.557   8.010 0 U         -4.115e+002 0.00e+000 -   0  241  331 0
# HA L30/H Y5
  22   8.010   4.557 0 U         4.589e+002 0.00e+000 -   0  331  241 0
# H Y5/HA L30
  23   8.713   2.984 0 U         3.772e+002 0.00e+000 -   0  240  183 0
# H L30/HB3 C15
  24   2.984   8.713 0 U         2.736e+002 0.00e+000 -   0  183  240 0
# HB3 C15/H L30
  25   8.713   3.203 0 U         2.840e+002 0.00e+000 -   0  240  182 0
# H L30/HB2 C15
  26   3.203   8.713 0 U         1.648e+002 0.00e+000 -   0  182  240 0
# HB2 C15/H L30
  27   8.713   3.044 0 U         5.169e+002 0.00e+000 -   0  240  186 0
# H L30/HB2 C29
  28   3.044   8.713 0 U         3.567e+002 0.00e+000 -   0  186  240 0
# HB2 C29/H L30
  29   8.713   2.739 0 U         6.919e+002 0.00e+000 -   0  240  187 0
# H L30/HB3 C29
  30   2.739   8.713 0 U         4.968e+002 0.00e+000 -   0  187  240 0
# HB3 C29/H L30
  31   2.035   8.009 0 U         3.010e+002 0.00e+000 -   0  276  315 0
# HB3 P24/H I25
  32   8.009   2.035 0 U         3.168e+002 0.00e+000 -   0  315  276 0
# H I25/HB3 P24
  33   4.819   8.713 0 U         -1.071e+004 0.00e+000 -   0  332  240 0
# HA Y5/H L30
  34   8.713   4.819 0 U         1.827e+003 0.00e+000 -   0  240  332 0
# H L30/HA Y5
  35   8.010   4.199 0 U         2.260e+001 0.00e+000 -   0  331  282 0
# H Y5/HA2 G6
  36   4.199   8.010 0 U         5.809e+001 0.00e+000 -   0  282  331 0
# HA2 G6/H Y5
  37   8.787   4.065 0 U         -7.746e+002 0.00e+000 -   0  176  235 0
# H C16/HA I2
  38   4.065   8.787 0 U         -4.758e+002 0.00e+000 -   0  235  176 0
# HA I2/H C16
  39   8.787   8.047 0 U         1.942e+002 0.00e+000 -   0  176  180 0
# H C16/H C15
  40   8.047   8.787 0 U         1.435e+001 0.00e+000 -   0  180  176 0
# H C15/H C16
  41   8.434   8.787 0 U         5.050e+002 0.00e+000 -   0  339  176 0
# H D17/H C16
  42   8.787   8.434 0 U         9.015e+002 0.00e+000 -   0  176  339 0
# H C16/H D17
  43   8.397   8.438 0 U         -1.752e+004 0.00e+000 -   0  345  109 0
# H D9/H G10
  44   8.438   8.397 0 U         7.678e+002 0.00e+000 -   0  109  345 0
# H G10/H D9
  45   8.502   7.304 0 U         3.066e+002 0.00e+000 -   0  245  356 0
# H C8/HD F28
  46   7.304   8.502 0 U         2.285e+002 0.00e+000 -   0  356  245 0
# HD F28/H C8
  47   7.774   7.701 0 U         6.058e+003 0.00e+000 -   0  317  319 0
# H I26/H G27
  48   7.701   7.774 0 U         2.946e+002 0.00e+000 -   0  319  317 0
# H G27/H I26
  49   7.388   9.429 0 U         2.486e+002 0.00e+000 -   0  379    9 0
# HE3 W19/H L20
  50   9.429   7.388 0 U         7.439e+001 0.00e+000 -   0    9  379 0
# H L20/HE3 W19
  51   8.781   1.453 0 U         2.030e+002 0.00e+000 -   0  311  261 0
# H W19/HG L20
  52   1.453   8.781 0 U         7.960e+000 0.00e+000 -   0  261  311 0
# HG L20/H W19
  53   8.713   1.576 0 U         4.910e+002 0.00e+000 -   0  240  103 0
# H L30/HB L20
  54   1.576   8.713 0 U         1.099e+002 0.00e+000 -   0  103  240 0
# HB L20/H L30
  55   0.887   8.713 0 U         4.454e+002 0.00e+000 -   0  105  240 0
# HD1 L20/H L30
  56   8.713   0.887 0 U         2.039e+002 0.00e+000 -   0  240  105 0
# H L30/HD1 L20
  57   8.713   8.950 0 U         3.256e+002 0.00e+000 -   0  240  184 0
# H L30/H C29
  58   8.950   8.713 0 U         1.301e+003 0.00e+000 -   0  184  240 0
# H C29/H L30
  59   7.304   8.950 0 U         2.814e+002 0.00e+000 -   0  356  184 0
# HD F28/H C29
  60   8.950   7.304 0 U         5.228e+002 0.00e+000 -   0  184  356 0
# H C29/HD F28
  61   8.713   9.429 0 U         5.250e+002 0.00e+000 -   0  240    9 0
# H L30/H L20
  62   9.429   8.713 0 U         8.081e+002 0.00e+000 -   0    9  240 0
# H L20/H L30
  63   8.713   8.676 0 U         5.120e+004 0.00e+000 -   0  240  220 0
# H L30/H C21
  64   8.676   8.713 0 U         8.815e+003 0.00e+000 -   0  220  240 0
# H C21/H L30
  65   1.148   1.055 0 U         -6.589e+003 0.00e+000 -   0  205  329 0
# HG2 I11/HG2 I25
  66   1.055   1.148 0 U         -8.401e+003 0.00e+000 -   0  329  205 0
# HG2 I25/HG2 I11
  67   1.900   4.111 0 U         9.385e+002 0.00e+000 -   0  249  181 0
# HB I2/HA C15
  68   4.111   1.900 0 U         1.024e+002 0.00e+000 -   0  181  249 0
# HA C15/HB I2
  69   4.305   9.429 0 U         -1.015e+002 0.00e+000 -   0  173    9 0
# HB T22/H L20
  70   9.429   4.305 0 U         2.987e+002 0.00e+000 -   0    9  173 0
# H L20/HB T22
  71   4.305   8.713 0 U         5.422e+001 0.00e+000 -   0  173  240 0
# HB T22/H L30
  72   8.713   4.305 0 U         2.637e+002 0.00e+000 -   0  240  173 0
# H L30/HB T22
  73   3.976   8.009 0 U         2.917e+003 0.00e+000 -   0  272  315 0
# HA P24/H I25
  74   8.009   3.976 0 U         2.713e+003 0.00e+000 -   0  315  272 0
# H I25/HA P24
  75   2.725   8.950 0 U         6.233e+001 0.00e+000 -   0   89  184 0
# HB2 F28/H C29
  76   8.950   2.725 0 U         1.960e+003 0.00e+000 -   0  184   89 0
# H C29/HB2 F28
  77   2.739   8.676 0 U         -2.828e+002 0.00e+000 -   0  187  220 0
# HB3 C29/H C21
  78   8.676   2.739 0 U         1.659e+002 0.00e+000 -   0  220  187 0
# H C21/HB3 C29
  79   8.676   3.044 0 U         4.283e+002 0.00e+000 -   0  220  186 0
# H C21/HB2 C29
  80   3.044   8.676 0 U         1.436e+002 0.00e+000 -   0  186  220 0
# HB2 C29/H C21
  81   8.676   1.576 0 U         1.029e+002 0.00e+000 -   0  220  103 0
# H C21/HB L20
  82   1.576   8.676 0 U         4.605e+001 0.00e+000 -   0  103  220 0
# HB L20/H C21
  83   7.826   4.664 0 U         3.662e+002 0.00e+000 -   0  366  290 0
# HE1 Y5/HA H4
  84   4.664   7.826 0 U         4.029e+002 0.00e+000 -   0  290  366 0
# HA H4/HE1 Y5
  85   3.571   1.106 0 U         1.881e+003 0.00e+000 -   0  281  251 0
# HA3 G6/HG2 I2
  86   1.106   3.571 0 U         3.587e+003 0.00e+000 -   0  251  281 0
# HG2 I2/HA3 G6
  87   3.849   4.094 0 U         9.577e+002 0.00e+000 -   0  273  320 0
# HD2 P24/HA G27
  88   4.094   3.849 0 U         4.137e+002 0.00e+000 -   0  320  273 0
# HA G27/HD2 P24
  89   7.304   4.094 0 U         1.832e+003 0.00e+000 -   0  356  320 0
# HD F28/HA G27
  90   4.094   7.304 0 U         3.528e+002 0.00e+000 -   0  320  356 0
# HA G27/HD F28
  91   7.373   4.094 0 U         5.793e+002 0.00e+000 -   0  357  320 0
# HZ F28/HA G27
  92   4.094   7.373 0 U         6.024e+001 0.00e+000 -   0  320  357 0
# HA G27/HZ F28
  93   8.787   9.261 0 U         1.305e+002 0.00e+000 -   0  176  234 0
# H C16/H I2
  94   9.261   8.787 0 U         8.301e+001 0.00e+000 -   0  234  176 0
# H I2/H C16
  95   8.010   3.434 0 U         -5.438e+002 0.00e+000 -   0  331  291 0
# H Y5/HB2 H4
  96   3.434   8.010 0 U         2.570e+001 0.00e+000 -   0  291  331 0
# HB2 H4/H Y5
  97   1.810   1.046 0 U         -2.315e+002 0.00e+000 -   0  327  325 0
# HB I25/HG2 I26
  98   1.046   1.810 0 U         4.659e+003 0.00e+000 -   0  325  327 0
# HG2 I26/HB I25
  99   1.882   1.810 0 U         5.914e+004 0.00e+000 -   0  323  327 0
# HB I26/HB I25
 100   1.810   1.882 0 U         3.440e+004 0.00e+000 -   0  327  323 0
# HB I25/HB I26
 101   1.436   7.774 0 U         1.648e+002 0.00e+000 -   0  328  317 0
# HG1 I25/H I26
 102   7.774   1.436 0 U         2.113e+002 0.00e+000 -   0  317  328 0
# H I26/HG1 I25
 103   1.882   7.701 0 U         4.607e+000 0.00e+000 -   0  323  319 0
# HB I26/H G27
 104   7.701   1.882 0 U         2.207e+002 0.00e+000 -   0  319  323 0
# H G27/HB I26
 105   7.701   1.046 0 U         3.152e+002 0.00e+000 -   0  319  325 0
# H G27/HG2 I26
 106   1.046   7.701 0 U         2.466e+001 0.00e+000 -   0  325  319 0
# HG2 I26/H G27
 107   0.855   7.701 0 U         1.008e+003 0.00e+000 -   0  326  319 0
# HD1 I26/H G27
 108   7.701   0.855 0 U         1.028e+003 0.00e+000 -   0  319  326 0
# H G27/HD1 I26
 109   7.701   1.406 0 U         2.955e+002 0.00e+000 -   0  319  199 0
# H G27/HG2 K7
 110   1.406   7.701 0 U         1.616e+002 0.00e+000 -   0  199  319 0
# HG2 K7/H G27
 111   1.030   1.576 0 U         2.186e+003 0.00e+000 -   0  244  103 0
# HD L30/HB L20
 112   1.576   1.030 0 U         1.056e+003 0.00e+000 -   0  103  244 0
# HB L20/HD L30
 113   7.011   2.837 0 U         1.978e+002 0.00e+000 -   0  367  178 0
# HE2 Y5/HB2 C16
 114   2.837   7.011 0 U         7.426e+002 0.00e+000 -   0  178  367 0
# HB2 C16/HE2 Y5
 115   2.707   7.011 0 U         6.884e+002 0.00e+000 -   0  179  367 0
# HB3 C16/HE2 Y5
 116   7.011   2.707 0 U         2.318e+002 0.00e+000 -   0  367  179 0
# HE2 Y5/HB3 C16
 117   7.011   0.875 0 U         1.581e+002 0.00e+000 -   0  367  298 0
# HE2 Y5/HD1 I12
 118   0.875   7.011 0 U         2.459e+002 0.00e+000 -   0  298  367 0
# HD1 I12/HE2 Y5
 119   0.917   6.260 0 U         4.607e+002 0.00e+000 -   0  250  310 0
# HD1 I2/HD22 N13
 120   6.260   0.917 0 U         1.237e+003 0.00e+000 -   0  310  250 0
# HD22 N13/HD1 I2
 121   0.917   6.624 0 U         6.299e+001 0.00e+000 -   0  250  307 0
# HD1 I2/HD21 N13
 122   6.624   0.917 0 U         4.643e+003 0.00e+000 -   0  307  250 0
# HD21 N13/HD1 I2
 123   8.502   1.572 0 U         1.833e+002 0.00e+000 -   0  245  202 0
# H C8/HD K7
 124   1.572   8.502 0 U         -4.870e+001 0.00e+000 -   0  202  245 0
# HD K7/H C8
 125   8.502   1.406 0 U         8.159e+001 0.00e+000 -   0  245  199 0
# H C8/HG2 K7
 126   1.406   8.502 0 U         3.249e+001 0.00e+000 -   0  199  245 0
# HG2 K7/H C8
 127   8.502   2.948 0 U         1.007e+002 0.00e+000 -   0  245  197 0
# H C8/HE2 K7
 128   2.948   8.502 0 U         7.407e+001 0.00e+000 -   0  197  245 0
# HE2 K7/H C8
 129   2.750   8.502 0 U         7.156e+002 0.00e+000 -   0  198  245 0
# HE3 K7/H C8
 130   8.502   2.750 0 U         1.833e+003 0.00e+000 -   0  245  198 0
# H C8/HE3 K7
 131   8.502   1.725 0 U         4.895e+002 0.00e+000 -   0  245  201 0
# H C8/HB2 K7
 132   1.725   8.502 0 U         9.494e+001 0.00e+000 -   0  201  245 0
# HB2 K7/H C8
 133   8.502   1.250 0 U         4.881e+002 0.00e+000 -   0  245  200 0
# H C8/HG3 K7
 134   1.250   8.502 0 U         2.931e+002 0.00e+000 -   0  200  245 0
# HG3 K7/H C8
 135   8.343   1.106 0 U         1.847e+003 0.00e+000 -   0  191  251 0
# H K7/HG2 I2
 136   1.106   8.343 0 U         9.637e+002 0.00e+000 -   0  251  191 0
# HG2 I2/H K7
 137   0.917   8.343 0 U         4.775e+002 0.00e+000 -   0  250  191 0
# HD1 I2/H K7
 138   8.343   0.917 0 U         1.275e+003 0.00e+000 -   0  191  250 0
# H K7/HD1 I2
 139   8.950   1.106 0 U         4.160e+001 0.00e+000 -   0  184  251 0
# H C29/HG2 I2
 140   1.106   8.950 0 U         -1.856e+002 0.00e+000 -   0  251  184 0
# HG2 I2/H C29
 141   8.838   1.106 0 U         -4.931e+001 0.00e+000 -   0  279  251 0
# H G6/HG2 I2
 142   1.106   8.838 0 U         5.097e+001 0.00e+000 -   0  251  279 0
# HG2 I2/H G6
 143   1.900   8.838 0 U         -2.731e+001 0.00e+000 -   0  249  279 0
# HB I2/H G6
 144   8.838   1.900 0 U         2.344e+002 0.00e+000 -   0  279  249 0
# H G6/HB I2
 145   8.376   1.055 0 U         3.052e+002 0.00e+000 -   0  188  329 0
# H I11/HG2 I25
 146   1.055   8.376 0 U         1.976e+002 0.00e+000 -   0  329  188 0
# HG2 I25/H I11
 147   8.376   1.436 0 U         8.335e+002 0.00e+000 -   0  188  328 0
# H I11/HG1 I25
 148   1.436   8.376 0 U         4.121e+002 0.00e+000 -   0  328  188 0
# HG1 I25/H I11
 149   7.011   8.085 0 U         4.116e+002 0.00e+000 -   0  367  381 0
# HE2 Y5/HD2 H4
 150   8.085   7.011 0 U         6.079e+002 0.00e+000 -   0  381  367 0
# HD2 H4/HE2 Y5
 151   2.325   8.085 0 U         5.457e+002 0.00e+000 -   0  348  381 0
# HB2 W19/HD2 H4
 152   8.085   2.325 0 U         7.853e+002 0.00e+000 -   0  381  348 0
# HD2 H4/HB2 W19
 153   6.957   6.957 0 U         2.481e+004 0.00e+000 -   0  382  382 0
# HE1/HE1 H4
 154   6.957   2.614 0 U         4.139e+002 0.00e+000 -   0  382  292 0
# HE1/HB3 H4
 155   6.957   3.434 0 U         1.551e+002 0.00e+000 -   0  382  291 0
# HE1/HB2 H4
 156   6.957   4.664 0 U         1.320e+002 0.00e+000 -   0  382  290 0
# HE1/HA H4
 157   6.957  10.038 0 U         9.475e+001 0.00e+000 -   0  382  289 0
# HE1/H H4
 158   6.957   8.085 0 U         1.016e+003 0.00e+000 -   0  382  381 0
# HE1/HD2 H4
 159   2.614   6.957 0 U         2.317e+002 0.00e+000 -   0  292  382 0
# HB3/HE1 H4
 160   3.434   6.957 0 U         2.885e+001 0.00e+000 -   0  291  382 0
# HB2/HE1 H4
 161   4.664   6.957 0 U         6.362e+002 0.00e+000 -   0  290  382 0
# HA/HE1 H4
 162  10.038   6.957 0 U         1.685e+002 0.00e+000 -   0  289  382 0
# H/HE1 H4
 163   8.085   6.957 0 U         1.760e+003 0.00e+000 -   0  381  382 0
# HD2/HE1 H4
 164   2.614   8.085 0 U         7.821e+001 0.00e+000 -   0  292  381 0
# HB3/HD2 H4
 165   3.434   8.085 0 U         2.062e+001 0.00e+000 -   0  291  381 0
# HB2/HD2 H4
 166   4.664   8.085 0 U         -8.224e+002 0.00e+000 -   0  290  381 0
# HA/HD2 H4
 167  10.038   8.085 0 U         -2.234e+001 0.00e+000 -   0  289  381 0
# H/HD2 H4
 168   8.085   2.614 0 U         6.917e+001 0.00e+000 -   0  381  292 0
# HD2/HB3 H4
 169   8.085   3.434 0 U         -9.830e+000 0.00e+000 -   0  381  291 0
# HD2/HB2 H4
 170   8.085   4.664 0 U         -1.100e+002 0.00e+000 -   0  381  290 0
# HD2/HA H4
 171   8.085  10.038 0 U         2.760e+000 0.00e+000 -   0  381  289 0
# HD2/H H4
 172   8.085   8.085 0 U         1.692e+004 0.00e+000 -   0  381  381 0
# HD2/HD2 H4
 173   8.123   1.148 0 U         2.217e+001 0.00e+000 -   0  232  205 0
# H I12/HG2 I11
 174   1.148   8.123 0 U         -1.067e+002 0.00e+000 -   0  205  232 0
# HG2 I11/H I12
 175   1.900   8.787 0 U         6.805e+002 0.00e+000 -   0  249  176 0
# HB I2/H C16
 176   8.787   1.900 0 U         -1.830e+001 0.00e+000 -   0  176  249 0
# H C16/HB I2
 177   8.009   2.335 0 U         6.952e+002 0.00e+000 -   0  315  275 0
# H I25/HB2 P24
 178   2.335   8.009 0 U         1.581e+002 0.00e+000 -   0  275  315 0
# HB2 P24/H I25
 179  10.038   6.914 0 U         1.346e+002 0.00e+000 -   0  289  353 0
# H H4/HD1 W19
 180   6.914  10.038 0 U         -1.497e+001 0.00e+000 -   0  353  289 0
# HD1 W19/H H4
 181   2.837   8.047 0 U         -2.698e+001 0.00e+000 -   0  178  180 0
# HB2 C16/H C15
 182   8.047   2.837 0 U         7.373e+001 0.00e+000 -   0  180  178 0
# H C15/HB2 C16
 183   8.010   3.044 0 U         1.382e+002 0.00e+000 -   0  331  186 0
# H Y5/HB2 C29
 184   3.044   8.010 0 U         -1.379e+001 0.00e+000 -   0  186  331 0
# HB2 C29/H Y5
 185   8.438   1.865 0 U         3.421e+002 0.00e+000 -   0  109  203 0
# H G10/HB I11
 186   1.865   8.438 0 U         2.533e+001 0.00e+000 -   0  203  109 0
# HB I11/H G10
 187   2.797   8.438 0 U         8.593e+002 0.00e+000 -   0  347  109 0
# HB D9/H G10
 188   8.438   2.797 0 U         4.490e+003 0.00e+000 -   0  109  347 0
# H G10/HB D9
 189   8.713   1.875 0 U         6.874e+002 0.00e+000 -   0  240  358 0
# H L30/HB3 W19
 190   1.875   8.713 0 U         5.613e+002 0.00e+000 -   0  358  240 0
# HB3 W19/H L30
 191   6.819   2.340 0 U         -1.326e+002 0.00e+000 -   0  380  374 0
# HZ3 W19/HD P18
 192   2.340   6.819 0 U         1.269e+002 0.00e+000 -   0  374  380 0
# HD P18/HZ3 W19
 193   8.397   3.230 0 U         4.796e+002 0.00e+000 -   0  345  247 0
# H D9/HB2 C8
 194   3.230   8.397 0 U         6.967e+002 0.00e+000 -   0  247  345 0
# HB2 C8/H D9
 195   8.397   2.856 0 U         1.638e+003 0.00e+000 -   0  345  248 0
# H D9/HB3 C8
 196   2.856   8.397 0 U         2.023e+003 0.00e+000 -   0  248  345 0
# HB3 C8/H D9
 197   2.837   6.914 0 U         1.024e+002 0.00e+000 -   0  178  353 0
# HB2 C16/HD1 W19
 198   6.914   2.837 0 U         1.506e+001 0.00e+000 -   0  353  178 0
# HD1 W19/HB2 C16
 199   2.707   6.914 0 U         8.386e+001 0.00e+000 -   0  179  353 0
# HB3 C16/HD1 W19
 200   6.914   2.707 0 U         1.930e+002 0.00e+000 -   0  353  179 0
# HD1 W19/HB3 C16
 201   8.434   2.837 0 U         4.079e+003 0.00e+000 -   0  339  178 0
# H D17/HB2 C16
 202   2.837   8.434 0 U         1.644e+003 0.00e+000 -   0  178  339 0
# HB2 C16/H D17
 203   2.707   8.434 0 U         2.376e+002 0.00e+000 -   0  179  339 0
# HB3 C16/H D17
 204   8.434   2.707 0 U         4.598e+002 0.00e+000 -   0  339  179 0
# H D17/HB3 C16
 205   9.384   1.576 0 U         9.743e+002 0.00e+000 -   0  171  103 0
# H T22/HB L20
 206   1.576   9.384 0 U         8.751e+002 0.00e+000 -   0  103  171 0
# HB L20/H T22
 207   9.384   1.453 0 U         2.769e+002 0.00e+000 -   0  171  261 0
# H T22/HG L20
 208   1.453   9.384 0 U         4.050e+002 0.00e+000 -   0  261  171 0
# HG L20/H T22
 209   9.384   4.695 0 U         4.321e+002 0.00e+000 -   0  171   51 0
# H T22/HA L20
 210   4.695   9.384 0 U         5.800e+002 0.00e+000 -   0   51  171 0
# HA L20/H T22
 211   8.009   3.924 0 U         2.200e+003 0.00e+000 -   0  315  219 0
# H I25/HA3 G10
 212   3.924   8.009 0 U         5.164e+001 0.00e+000 -   0  219  315 0
# HA3 G10/H I25
 213   4.259   8.950 0 U         6.280e+001 0.00e+000 -   0  229  184 0
# HA K7/H C29
 214   8.950   4.259 0 U         3.698e+002 0.00e+000 -   0  184  229 0
# H C29/HA K7
 215   7.304   1.250 0 U         1.302e+003 0.00e+000 -   0  356  200 0
# HD F28/HG3 K7
 216   1.250   7.304 0 U         1.961e+002 0.00e+000 -   0  200  356 0
# HG3 K7/HD F28
 217   7.373   1.250 0 U         1.888e+003 0.00e+000 -   0  357  200 0
# HZ F28/HG3 K7
 218   1.250   7.373 0 U         4.318e+002 0.00e+000 -   0  200  357 0
# HG3 K7/HZ F28
 219   7.304   1.406 0 U         3.972e+002 0.00e+000 -   0  356  199 0
# HD F28/HG2 K7
 220   1.406   7.304 0 U         8.957e-001 0.00e+000 -   0  199  356 0
# HG2 K7/HD F28
 221   7.373   1.406 0 U         6.075e+002 0.00e+000 -   0  357  199 0
# HZ F28/HG2 K7
 222   1.406   7.373 0 U         1.194e+002 0.00e+000 -   0  199  357 0
# HG2 K7/HZ F28
 223   1.572   7.304 0 U         1.860e+002 0.00e+000 -   0  202  356 0
# HD K7/HD F28
 224   7.304   1.572 0 U         9.020e+002 0.00e+000 -   0  356  202 0
# HD F28/HD K7
 225   7.373   1.572 0 U         9.185e+002 0.00e+000 -   0  357  202 0
# HZ F28/HD K7
 226   1.572   7.373 0 U         3.045e+002 0.00e+000 -   0  202  357 0
# HD K7/HZ F28
 227   7.304   1.725 0 U         3.541e+002 0.00e+000 -   0  356  201 0
# HD F28/HB2 K7
 228   1.725   7.304 0 U         6.233e+001 0.00e+000 -   0  201  356 0
# HB2 K7/HD F28
 229   7.373   1.725 0 U         4.395e+002 0.00e+000 -   0  357  201 0
# HZ F28/HB2 K7
 230   1.725   7.373 0 U         1.039e+002 0.00e+000 -   0  201  357 0
# HB2 K7/HZ F28
 231   7.304   4.259 0 U         3.636e+003 0.00e+000 -   0  356  229 0
# HD F28/HA K7
 232   4.259   7.304 0 U         3.586e+002 0.00e+000 -   0  229  356 0
# HA K7/HD F28
 233   7.373   4.259 0 U         8.882e+002 0.00e+000 -   0  357  229 0
# HZ F28/HA K7
 234   4.259   7.373 0 U         -1.233e+001 0.00e+000 -   0  229  357 0
# HA K7/HZ F28
 235   3.504   8.009 0 U         3.516e+003 0.00e+000 -   0  372  315 0
# HA P18/H I25
 236   8.009   3.504 0 U         -2.089e+003 0.00e+000 -   0  315  372 0
# H I25/HA P18
 237   9.384   4.094 0 U         1.129e+003 0.00e+000 -   0  171  320 0
# H T22/HA G27
 238   4.094   9.384 0 U         7.148e+001 0.00e+000 -   0  320  171 0
# HA G27/H T22
 239   4.982   8.009 0 U         8.831e+002 0.00e+000 -   0  246  315 0
# HA C8/H I25
 240   8.009   4.982 0 U         5.494e+001 0.00e+000 -   0  315  246 0
# H I25/HA C8
 241   4.982   7.701 0 U         -5.676e+002 0.00e+000 -   0  246  319 0
# HA C8/H G27
 242   7.701   4.982 0 U         2.867e+002 0.00e+000 -   0  319  246 0
# H G27/HA C8
 243   9.384   5.472 0 U         1.399e+002 0.00e+000 -   0  171   79 0
# H T22/HA F28
 244   5.472   9.384 0 U         -3.129e+001 0.00e+000 -   0   79  171 0
# HA F28/H T22
 245   9.384   5.534 0 U         -9.937e-001 0.00e+000 -   0  171  338 0
# H T22/HA C21
 246   5.534   9.384 0 U         -3.273e+001 0.00e+000 -   0  338  171 0
# HA C21/H T22
 247   8.787   4.882 0 U         8.357e+000 0.00e+000 -   0  176  369 0
# H C16/HA A3
 248   4.882   8.787 0 U         1.447e+003 0.00e+000 -   0  369  176 0
# HA A3/H C16
 249   3.941   8.438 0 U         1.944e+002 0.00e+000 -   0  346  109 0
# HA D9/H G10
 250   8.438   3.941 0 U         1.897e+003 0.00e+000 -   0  109  346 0
# H G10/HA D9
 251   8.644   3.293 0 U         1.474e+002 0.00e+000 -   0  283  303 0
# H Q14/HB2 N13
 252   3.293   8.644 0 U         1.279e+002 0.00e+000 -   0  303  283 0
# HB2 N13/H Q14
 253   8.644   3.048 0 U         2.446e+002 0.00e+000 -   0  283  304 0
# H Q14/HB3 N13
 254   3.048   8.644 0 U         2.812e+002 0.00e+000 -   0  304  283 0
# HB3 N13/H Q14
 255   9.261   4.882 0 U         1.552e+003 0.00e+000 -   0  234  369 0
# H I2/HA A3
 256   4.882   9.261 0 U         2.101e+003 0.00e+000 -   0  369  234 0
# HA A3/H I2
 257   6.819   6.819 0 U         -2.642e+005 0.00e+000 -   0  380  380 0
# HZ3/HZ3 W19
 258   6.819   8.781 0 U         -1.275e+001 0.00e+000 -   0  380  311 0
# HZ3/H W19
 259   6.819   9.725 0 U         -2.800e+001 0.00e+000 -   0  380  352 0
# HZ3/HE1 W19
 260   6.819   7.070 0 U         3.023e+003 0.00e+000 -   0  380  378 0
# HZ3/HZ2 W19
 261   6.819   7.388 0 U         8.018e+002 0.00e+000 -   0  380  379 0
# HZ3/HE3 W19
 262   6.819   2.325 0 U         1.913e+002 0.00e+000 -   0  380  348 0
# HZ3/HB2 W19
 263   6.819   1.875 0 U         1.374e+001 0.00e+000 -   0  380  358 0
# HZ3/HB3 W19
 264   6.819   6.914 0 U         4.967e+003 0.00e+000 -   0  380  353 0
# HZ3/HD1 W19
 265   6.819   4.747 0 U         -6.470e+000 0.00e+000 -   0  380  312 0
# HZ3/HA W19
 266   8.781   6.819 0 U         5.800e+001 0.00e+000 -   0  311  380 0
# H/HZ3 W19
 267   9.725   6.819 0 U         1.104e+002 0.00e+000 -   0  352  380 0
# HE1/HZ3 W19
 268   7.070   6.819 0 U         4.889e+003 0.00e+000 -   0  378  380 0
# HZ2/HZ3 W19
 269   7.388   6.819 0 U         1.764e+003 0.00e+000 -   0  379  380 0
# HE3/HZ3 W19
 270   2.325   6.819 0 U         2.109e+002 0.00e+000 -   0  348  380 0
# HB2/HZ3 W19
 271   1.875   6.819 0 U         4.969e+001 0.00e+000 -   0  358  380 0
# HB3/HZ3 W19
 272   6.914   6.819 0 U         7.018e+003 0.00e+000 -   0  353  380 0
# HD1/HZ3 W19
 273   4.747   6.819 0 U         1.704e+003 0.00e+000 -   0  312  380 0
# HA/HZ3 W19
 274   8.781   7.388 0 U         -7.919e+001 0.00e+000 -   0  311  379 0
# H/HE3 W19
 275   9.725   7.388 0 U         -1.360e+000 0.00e+000 -   0  352  379 0
# HE1/HE3 W19
 276   7.070   7.388 0 U         -1.452e+002 0.00e+000 -   0  378  379 0
# HZ2/HE3 W19
 277   7.388   8.781 0 U         -6.017e+001 0.00e+000 -   0  379  311 0
# HE3/H W19
 278   7.388   9.725 0 U         6.594e+001 0.00e+000 -   0  379  352 0
# HE3/HE1 W19
 279   7.388   7.070 0 U         2.308e+002 0.00e+000 -   0  379  378 0
# HE3/HZ2 W19
 280   7.388   7.388 0 U         -9.148e+004 0.00e+000 -   0  379  379 0
# HE3/HE3 W19
 281   7.388   2.325 0 U         -1.028e+001 0.00e+000 -   0  379  348 0
# HE3/HB2 W19
 282   7.388   1.875 0 U         -6.361e+001 0.00e+000 -   0  379  358 0
# HE3/HB3 W19
 283   7.388   6.914 0 U         5.300e+002 0.00e+000 -   0  379  353 0
# HE3/HD1 W19
 284   7.388   4.747 0 U         1.112e+003 0.00e+000 -   0  379  312 0
# HE3/HA W19
 285   2.325   7.388 0 U         -5.496e+001 0.00e+000 -   0  348  379 0
# HB2/HE3 W19
 286   1.875   7.388 0 U         -7.854e+000 0.00e+000 -   0  358  379 0
# HB3/HE3 W19
 287   6.914   7.388 0 U         2.736e+002 0.00e+000 -   0  353  379 0
# HD1/HE3 W19
 288   4.747   7.388 0 U         3.864e+002 0.00e+000 -   0  312  379 0
# HA/HE3 W19
 289   8.781   7.070 0 U         -1.097e+002 0.00e+000 -   0  311  378 0
# H/HZ2 W19
 290   9.725   7.070 0 U         9.573e+002 0.00e+000 -   0  352  378 0
# HE1/HZ2 W19
 291   7.070   8.781 0 U         5.071e+001 0.00e+000 -   0  378  311 0
# HZ2/H W19
 292   7.070   9.725 0 U         1.070e+003 0.00e+000 -   0  378  352 0
# HZ2/HE1 W19
 293   7.070   7.070 0 U         5.550e+004 0.00e+000 -   0  378  378 0
# HZ2/HZ2 W19
 294   7.070   2.325 0 U         1.440e+002 0.00e+000 -   0  378  348 0
# HZ2/HB2 W19
 295   7.070   1.875 0 U         -4.517e+001 0.00e+000 -   0  378  358 0
# HZ2/HB3 W19
 296   7.070   6.914 0 U         3.817e+003 0.00e+000 -   0  378  353 0
# HZ2/HD1 W19
 297   7.070   4.747 0 U         4.904e+001 0.00e+000 -   0  378  312 0
# HZ2/HA W19
 298   2.325   7.070 0 U         1.224e+001 0.00e+000 -   0  348  378 0
# HB2/HZ2 W19
 299   1.875   7.070 0 U         -9.482e+001 0.00e+000 -   0  358  378 0
# HB3/HZ2 W19
 300   6.914   7.070 0 U         1.540e+003 0.00e+000 -   0  353  378 0
# HD1/HZ2 W19
 301   4.747   7.070 0 U         2.007e+002 0.00e+000 -   0  312  378 0
# HA/HZ2 W19
 302   8.781   6.914 0 U         -1.099e+002 0.00e+000 -   0  311  353 0
# H/HD1 W19
 303   9.725   6.914 0 U         2.576e+003 0.00e+000 -   0  352  353 0
# HE1/HD1 W19
 304   2.325   6.914 0 U         1.486e+002 0.00e+000 -   0  348  353 0
# HB2/HD1 W19
 305   1.875   6.914 0 U         -4.816e+001 0.00e+000 -   0  358  353 0
# HB3/HD1 W19
 306   6.914   8.781 0 U         7.086e+001 0.00e+000 -   0  353  311 0
# HD1/H W19
 307   6.914   9.725 0 U         1.706e+003 0.00e+000 -   0  353  352 0
# HD1/HE1 W19
 308   6.914   2.325 0 U         1.144e+002 0.00e+000 -   0  353  348 0
# HD1/HB2 W19
 309   6.914   1.875 0 U         -5.970e+000 0.00e+000 -   0  353  358 0
# HD1/HB3 W19
 310   6.914   6.914 0 U         5.858e+004 0.00e+000 -   0  353  353 0
# HD1/HD1 W19
 311   6.914   4.747 0 U         1.228e+002 0.00e+000 -   0  353  312 0
# HD1/HA W19
 312   4.747   6.914 0 U         -1.391e+003 0.00e+000 -   0  312  353 0
# HA/HD1 W19
 313   8.773   8.773 0 U         -9.354e+004 0.00e+000 -   0  368  368 0
# H/H A3
 314   8.773   4.065 0 U         6.637e+002 0.00e+000 -   0  368  235 0
# H A3/HA I2
 315   8.773   1.366 0 U         -1.007e+000 0.00e+000 -   0  368  370 0
# H/HB A3
 316   8.773   4.882 0 U         1.868e+002 0.00e+000 -   0  368  369 0
# H/HA A3
 317   4.305   4.305 0 U         1.793e+004 0.00e+000 -   0  173  173 0
# HB/HB T22
 318   4.305   4.434 0 U         3.377e+002 0.00e+000 -   0  173  172 0
# HB/HA T22
 319   4.305   9.384 0 U         3.306e+002 0.00e+000 -   0  173  171 0
# HB/H T22
 320   4.305   1.258 0 U         1.249e+003 0.00e+000 -   0  173  174 0
# HB/HG1 T22
 321   3.488   3.488 0 U         4.914e+004 0.00e+000 -   0  333  333 0
# HB2/HB2 Y5
 322   3.488   8.434 0 U         9.286e+001 0.00e+000 -   0  333  339 0
# HB2 Y5/H D17
 323   3.488   4.819 0 U         1.698e+001 0.00e+000 -   0  333  332 0
# HB2/HA Y5
 324   3.488   7.011 0 U         2.640e+001 0.00e+000 -   0  333  367 0
# HB2/HE2 Y5
 325   3.488   8.010 0 U         7.619e+002 0.00e+000 -   0  333  331 0
# HB2/H Y5
 326   3.488   8.397 0 U         2.462e+002 0.00e+000 -   0  333  345 0
# HB2 Y5/H D9
 327   3.488   7.826 0 U         2.289e+002 0.00e+000 -   0  333  366 0
# HB2/HE1 Y5
 328   3.488   2.345 0 U         -1.326e+003 0.00e+000 -   0  333  334 0
# HB2/HB3 Y5
 329   1.430   1.430 0 U         1.545e+006 0.00e+000 -   0  324  324 0
# HG1/HG1 I26
 330   1.430   4.389 0 U         6.975e+002 0.00e+000 -   0  324  318 0
# HG1/HA I26
 331   1.430   7.774 0 U         1.327e+002 0.00e+000 -   0  324  317 0
# HG1/H I26
 332   1.430   1.882 0 U         3.132e+003 0.00e+000 -   0  324  323 0
# HG1/HB I26
 333   1.430   0.855 0 U         1.345e+003 0.00e+000 -   0  324  326 0
# HG1/HD1 I26
 334   1.430   1.046 0 U         3.450e+004 0.00e+000 -   0  324  325 0
# HG1/HG2 I26
 335   4.534   4.534 0 U         1.007e+004 0.00e+000 -   0  284  284 0
# HA/HA Q14
 336   4.534   6.823 0 U         4.096e+002 0.00e+000 -   0  284  362 0
# HA/HE22 Q14
 337   4.534   8.644 0 U         4.802e+002 0.00e+000 -   0  284  283 0
# HA/H Q14
 338   4.534   2.146 0 U         7.412e+001 0.00e+000 -   0  284  288 0
# HA/HB2 Q14
 339   4.534   7.489 0 U         8.417e+002 0.00e+000 -   0  284  361 0
# HA/HE21 Q14
 340   4.534   2.286 0 U         3.044e+002 0.00e+000 -   0  284  287 0
# HA/HG3 Q14
 341   4.534   8.787 0 U         -4.062e+002 0.00e+000 -   0  284  176 0
# HA Q14/H C16
 342   4.534   2.862 0 U         4.911e+002 0.00e+000 -   0  284  286 0
# HA/HG2 Q14
 343   4.534   8.047 0 U         -1.017e+003 0.00e+000 -   0  284  180 0
# HA Q14/H C15
 344   4.534   9.629 0 U         2.069e+002 0.00e+000 -   0  284  301 0
# HA Q14/H N13
 345   4.534   1.907 0 U         6.208e+001 0.00e+000 -   0  284  285 0
# HA/HB3 Q14
 346   3.585   3.585 0 U         1.216e+005 0.00e+000 -   0  274  274 0
# HD3/HD3 P24
 347   3.585   3.849 0 U         2.104e+004 0.00e+000 -   0  274  273 0
# HD3/HD2 P24
 348   3.585   2.243 0 U         2.965e+003 0.00e+000 -   0  274  267 0
# HD3 P24/HB3 P23
 349   3.585   1.817 0 U         1.222e+003 0.00e+000 -   0  274  277 0
# HD3/HG P24
 350   3.585   3.976 0 U         4.064e+002 0.00e+000 -   0  274  272 0
# HD3/HA P24
 351   3.585   2.587 0 U         1.665e+003 0.00e+000 -   0  274  266 0
# HD3 P24/HB2 P23
 352   3.585   2.035 0 U         3.964e+003 0.00e+000 -   0  274  276 0
# HD3/HB3 P24
 353   3.585   2.335 0 U         5.421e+002 0.00e+000 -   0  274  275 0
# HD3/HB2 P24
 354   3.585   5.142 0 U         2.829e+003 0.00e+000 -   0  274  263 0
# HD3 P24/HA P23
 355   4.662   4.662 0 U         -2.605e+001 0.00e+000 -   0  233  233 0
# HA/HA I12
 356   4.662   8.123 0 U         1.020e+002 0.00e+000 -   0  233  232 0
# HA/H I12
 357   4.662   1.731 0 U         -3.876e+002 0.00e+000 -   0  233  299 0
# HA/HG1 I12
 358   4.662   0.875 0 U         3.496e+003 0.00e+000 -   0  233  298 0
# HA/HD1 I12
 359   4.662   1.866 0 U         2.864e+002 0.00e+000 -   0  233  297 0
# HA/HB I12
 360   4.662   9.261 0 U         -9.376e+002 0.00e+000 -   0  233  234 0
# HA I12/H I2
 361   4.295   4.295 0 U         9.250e+003 0.00e+000 -   0  218  218 0
# HA2/HA2 G10
 362   4.295   8.376 0 U         -2.557e+002 0.00e+000 -   0  218  188 0
# HA2 G10/H I11
 363   4.295   3.924 0 U         7.498e+002 0.00e+000 -   0  218  219 0
# HA2/HA3 G10
 364   4.295   8.438 0 U         8.746e+002 0.00e+000 -   0  218  109 0
# HA2/H G10
 365   8.376   4.295 0 U         5.662e+002 0.00e+000 -   0  188  218 0
# H I11/HA2 G10
 366   8.376   8.376 0 U         4.731e+004 0.00e+000 -   0  188  188 0
# H/H I11
 367   8.376   4.176 0 U         4.065e+003 0.00e+000 -   0  188  207 0
# H/HA I11
 368   8.376   1.148 0 U         1.376e+003 0.00e+000 -   0  188  205 0
# H/HG2 I11
 369   8.376   1.637 0 U         7.986e+002 0.00e+000 -   0  188  204 0
# H/HG1 I11
 370   8.376   3.924 0 U         1.612e+003 0.00e+000 -   0  188  219 0
# H I11/HA3 G10
 371   8.376   0.911 0 U         1.083e+003 0.00e+000 -   0  188  190 0
# H/HD1 I11
 372   8.376   1.865 0 U         1.308e+003 0.00e+000 -   0  188  203 0
# H/HB I11
 373   2.797   2.797 0 U         8.419e+004 0.00e+000 -   0  347  347 0
# HB/HB D9
 374   2.797   3.941 0 U         -3.145e+001 0.00e+000 -   0  347  346 0
# HB/HA D9
 375   2.797   8.397 0 U         7.677e+002 0.00e+000 -   0  347  345 0
# HB/H D9
 376   5.022   5.022 0 U         3.137e+003 0.00e+000 -   0  340  340 0
# HA/HA D17
 377   5.022   8.434 0 U         1.319e+002 0.00e+000 -   0  340  339 0
# HA/H D17
 378   5.022   3.504 0 U         -1.015e+002 0.00e+000 -   0  340  372 0
# HA D17/HA P18
 379   5.022   2.811 0 U         5.351e+002 0.00e+000 -   0  340  341 0
# HA/HB D17
 380   8.781   8.781 0 U         2.958e+005 0.00e+000 -   0  311  311 0
# H/H W19
 381   8.781   9.725 0 U         -8.183e+001 0.00e+000 -   0  311  352 0
# H/HE1 W19
 382   8.781   2.325 0 U         1.516e+002 0.00e+000 -   0  311  348 0
# H/HB2 W19
 383   8.781   1.875 0 U         2.415e+003 0.00e+000 -   0  311  358 0
# H/HB3 W19
 384   8.781   2.340 0 U         3.659e+002 0.00e+000 -   0  311  374 0
# H W19/HD P18
 385   8.781   4.747 0 U         2.213e+003 0.00e+000 -   0  311  312 0
# H/HA W19
 386   4.982   4.982 0 U         9.572e+002 0.00e+000 -   0  246  246 0
# HA/HA C8
 387   4.982   8.502 0 U         -1.873e+001 0.00e+000 -   0  246  245 0
# HA/H C8
 388   4.982   8.397 0 U         1.506e+003 0.00e+000 -   0  246  345 0
# HA C8/H D9
 389   4.982   2.856 0 U         -4.837e+002 0.00e+000 -   0  246  248 0
# HA/HB3 C8
 390   4.982   3.230 0 U         -5.557e+002 0.00e+000 -   0  246  247 0
# HA/HB2 C8
 391   2.750   2.750 0 U         6.480e+005 0.00e+000 -   0  198  198 0
# HE3/HE3 K7
 392   2.750   1.572 0 U         1.315e+003 0.00e+000 -   0  198  202 0
# HE3/HD K7
 393   2.750   2.948 0 U         1.026e+004 0.00e+000 -   0  198  197 0
# HE3/HE2 K7
 394   2.750   1.725 0 U         -4.140e+001 0.00e+000 -   0  198  201 0
# HE3/HB2 K7
 395   2.750   8.343 0 U         1.395e+002 0.00e+000 -   0  198  191 0
# HE3/H K7
 396   2.750   7.473 0 U         6.367e+001 0.00e+000 -   0  198  212 0
# HE3/HZ K7
 397   2.750   1.250 0 U         1.958e+002 0.00e+000 -   0  198  200 0
# HE3/HG3 K7
 398   2.750   4.259 0 U         1.915e+002 0.00e+000 -   0  198  229 0
# HE3/HA K7
 399   2.750   9.629 0 U         5.320e+002 0.00e+000 -   0  198  301 0
# HE3 K7/H N13
 400   2.750   1.406 0 U         1.836e+002 0.00e+000 -   0  198  199 0
# HE3/HG2 K7
 401   7.373   7.373 0 U         3.512e+005 0.00e+000 -   0  357  357 0
# HZ/HZ F28
 402   7.373   2.604 0 U         1.074e+003 0.00e+000 -   0  357   90 0
# HZ/HB3 F28
 403   7.373   7.304 0 U         5.459e+004 0.00e+000 -   0  357  356 0
# HZ/HD F28
 404   7.373   5.472 0 U         3.360e+002 0.00e+000 -   0  357   79 0
# HZ/HA F28
 405   7.373   8.163 0 U         2.199e+001 0.00e+000 -   0  357   78 0
# HZ/H F28
 406   7.373   2.725 0 U         1.026e+003 0.00e+000 -   0  357   89 0
# HZ/HB2 F28
 407   4.389   1.430 0 U         3.080e+001 0.00e+000 -   0  318  324 0
# HA/HG1 I26
 408   4.389   4.389 0 U         1.433e+004 0.00e+000 -   0  318  318 0
# HA/HA I26
 409   4.389   7.774 0 U         1.127e+002 0.00e+000 -   0  318  317 0
# HA/H I26
 410   4.389   1.882 0 U         6.350e+001 0.00e+000 -   0  318  323 0
# HA/HB I26
 411   4.389   0.855 0 U         1.323e+002 0.00e+000 -   0  318  326 0
# HA/HD1 I26
 412   4.389   7.701 0 U         4.895e+002 0.00e+000 -   0  318  319 0
# HA I26/H G27
 413   4.389   1.046 0 U         -6.519e+001 0.00e+000 -   0  318  325 0
# HA/HG2 I26
 414   6.823   4.534 0 U         -1.870e+000 0.00e+000 -   0  362  284 0
# HE22/HA Q14
 415   6.823   6.823 0 U         3.346e+005 0.00e+000 -   0  362  362 0
# HE22/HE22 Q14
 416   6.823   8.644 0 U         -4.679e+001 0.00e+000 -   0  362  283 0
# HE22/H Q14
 417   6.823   2.146 0 U         2.827e+001 0.00e+000 -   0  362  288 0
# HE22/HB2 Q14
 418   6.823   7.489 0 U         1.772e+004 0.00e+000 -   0  362  361 0
# HE22/HE21 Q14
 419   6.823   2.286 0 U         2.716e+002 0.00e+000 -   0  362  287 0
# HE22/HG3 Q14
 420   6.823   2.862 0 U         -5.084e+001 0.00e+000 -   0  362  286 0
# HE22/HG2 Q14
 421   6.823   1.907 0 U         7.236e+001 0.00e+000 -   0  362  285 0
# HE22/HB3 Q14
 422   1.436   1.436 0 U         -3.292e+006 0.00e+000 -   0  328  328 0
# HG1/HG1 I25
 423   1.436   1.810 0 U         8.613e+002 0.00e+000 -   0  328  327 0
# HG1/HB I25
 424   1.436   5.364 0 U         9.940e+001 0.00e+000 -   0  328  316 0
# HG1/HA I25
 425   1.436   8.009 0 U         6.092e+002 0.00e+000 -   0  328  315 0
# HG1/H I25
 426   1.436   0.867 0 U         3.057e+003 0.00e+000 -   0  328  330 0
# HG1/HD1 I25
 427   1.436   1.055 0 U         -4.543e+004 0.00e+000 -   0  328  329 0
# HG1/HG2 I25
 428   8.644   4.534 0 U         1.152e+003 0.00e+000 -   0  283  284 0
# H/HA Q14
 429   8.644   6.823 0 U         4.431e+001 0.00e+000 -   0  283  362 0
# H/HE22 Q14
 430   8.644   8.644 0 U         8.268e+004 0.00e+000 -   0  283  283 0
# H/H Q14
 431   8.644   2.146 0 U         4.996e+002 0.00e+000 -   0  283  288 0
# H/HB2 Q14
 432   8.644   7.489 0 U         -1.440e+000 0.00e+000 -   0  283  361 0
# H/HE21 Q14
 433   8.644   2.286 0 U         9.822e+002 0.00e+000 -   0  283  287 0
# H/HG3 Q14
 434   8.644   2.862 0 U         3.940e+002 0.00e+000 -   0  283  286 0
# H/HG2 Q14
 435   8.644   9.629 0 U         4.553e+002 0.00e+000 -   0  283  301 0
# H Q14/H N13
 436   8.644   1.907 0 U         1.857e+003 0.00e+000 -   0  283  285 0
# H/HB3 Q14
 437   2.021   2.021 0 U         8.912e+004 0.00e+000 -   0  268  268 0
# HG/HG P23
 438   2.021   2.243 0 U         4.271e+003 0.00e+000 -   0  268  267 0
# HG/HB3 P23
 439   2.021   2.587 0 U         2.281e+003 0.00e+000 -   0  268  266 0
# HG/HB2 P23
 440   2.021   3.662 0 U         3.922e+003 0.00e+000 -   0  268  270 0
# HG/HD3 P23
 441   2.021   5.142 0 U         9.835e+002 0.00e+000 -   0  268  263 0
# HG/HA P23
 442   2.021   3.970 0 U         1.236e+003 0.00e+000 -   0  268  269 0
# HG/HD2 P23
 443   8.123   4.662 0 U         2.315e+001 0.00e+000 -   0  232  233 0
# H/HA I12
 444   8.123   8.123 0 U         2.482e+004 0.00e+000 -   0  232  232 0
# H/H I12
 445   8.123   1.731 0 U         2.999e+002 0.00e+000 -   0  232  299 0
# H/HG1 I12
 446   8.123   0.875 0 U         2.042e+002 0.00e+000 -   0  232  298 0
# H/HD1 I12
 447   8.123   1.866 0 U         8.674e+002 0.00e+000 -   0  232  297 0
# H/HB I12
 448   2.707   2.707 0 U         5.410e+004 0.00e+000 -   0  179  179 0
# HB3/HB3 C16
 449   2.707   4.877 0 U         4.815e+002 0.00e+000 -   0  179  278 0
# HB3/HA C16
 450   2.707   2.837 0 U         1.612e+004 0.00e+000 -   0  179  178 0
# HB3/HB2 C16
 451   2.707   8.787 0 U         1.145e+003 0.00e+000 -   0  179  176 0
# HB3/H C16
 452   2.707   7.826 0 U         9.511e+002 0.00e+000 -   0  179  366 0
# HB3 C16/HE1 Y5
 453   8.434   3.488 0 U         6.642e+002 0.00e+000 -   0  339  333 0
# H D17/HB2 Y5
 454   8.434   5.022 0 U         4.342e+003 0.00e+000 -   0  339  340 0
# H/HA D17
 455   8.434   8.434 0 U         -1.826e+004 0.00e+000 -   0  339  339 0
# H/H D17
 456   8.434   4.877 0 U         1.276e+003 0.00e+000 -   0  339  278 0
# H D17/HA C16
 457   8.434   2.811 0 U         -2.952e+003 0.00e+000 -   0  339  341 0
# H/HB D17
 458   1.731   4.662 0 U         -8.228e+001 0.00e+000 -   0  299  233 0
# HG1/HA I12
 459   1.731   8.123 0 U         1.143e+002 0.00e+000 -   0  299  232 0
# HG1/H I12
 460   1.731   1.731 0 U         5.052e+005 0.00e+000 -   0  299  299 0
# HG1/HG1 I12
 461   1.731   0.875 0 U         -9.588e+002 0.00e+000 -   0  299  298 0
# HG1/HD1 I12
 462   1.731   1.866 0 U         6.749e+003 0.00e+000 -   0  299  297 0
# HG1/HB I12
 463   2.146   4.534 0 U         6.808e+002 0.00e+000 -   0  288  284 0
# HB2/HA Q14
 464   2.146   6.823 0 U         -7.063e+001 0.00e+000 -   0  288  362 0
# HB2/HE22 Q14
 465   2.146   8.644 0 U         2.913e+002 0.00e+000 -   0  288  283 0
# HB2/H Q14
 466   2.146   2.146 0 U         4.035e+004 0.00e+000 -   0  288  288 0
# HB2/HB2 Q14
 467   2.146   7.489 0 U         6.147e+001 0.00e+000 -   0  288  361 0
# HB2/HE21 Q14
 468   2.146   2.286 0 U         6.478e+003 0.00e+000 -   0  288  287 0
# HB2/HG3 Q14
 469   2.146   2.862 0 U         7.478e+002 0.00e+000 -   0  288  286 0
# HB2/HG2 Q14
 470   2.146   1.907 0 U         3.882e+003 0.00e+000 -   0  288  285 0
# HB2/HB3 Q14
 471   4.877   2.707 0 U         1.074e+003 0.00e+000 -   0  278  179 0
# HA/HB3 C16
 472   4.877   8.434 0 U         9.707e+002 0.00e+000 -   0  278  339 0
# HA C16/H D17
 473   4.877   4.877 0 U         -3.000e+004 0.00e+000 -   0  278  278 0
# HA/HA C16
 474   4.877   2.837 0 U         -6.634e+002 0.00e+000 -   0  278  178 0
# HA/HB2 C16
 475   4.877   8.787 0 U         8.351e+002 0.00e+000 -   0  278  176 0
# HA/H C16
 476   8.502   4.982 0 U         3.995e+003 0.00e+000 -   0  245  246 0
# H/HA C8
 477   8.502   8.502 0 U         1.338e+005 0.00e+000 -   0  245  245 0
# H/H C8
 478   8.502   5.472 0 U         1.420e+003 0.00e+000 -   0  245   79 0
# H C8/HA F28
 479   8.502   2.856 0 U         2.169e+003 0.00e+000 -   0  245  248 0
# H/HB3 C8
 480   8.502   4.259 0 U         7.875e+003 0.00e+000 -   0  245  229 0
# H C8/HA K7
 481   8.502   7.701 0 U         6.625e+002 0.00e+000 -   0  245  319 0
# H C8/H G27
 482   8.502   3.230 0 U         1.825e+003 0.00e+000 -   0  245  247 0
# H/HB2 C8
 483   4.557   4.557 0 U         5.140e+003 0.00e+000 -   0  241  241 0
# HA/HA L30
 484   4.557   8.713 0 U         2.407e+002 0.00e+000 -   0  241  240 0
# HA/H L30
 485   4.557   1.030 0 U         7.263e+002 0.00e+000 -   0  241  244 0
# HA/HD L30
 486   4.557   1.626 0 U         4.516e+002 0.00e+000 -   0  241  243 0
# HA/HG L30
 487   4.557   1.824 0 U         2.703e+002 0.00e+000 -   0  241  242 0
# HA/HB L30
 488   2.556   2.556 0 U         4.049e+005 0.00e+000 -   0  223  223 0
# HB3/HB3 C21
 489   2.556   2.746 0 U         2.272e+003 0.00e+000 -   0  223  222 0
# HB3/HB2 C21
 490   2.556   8.676 0 U         5.869e+003 0.00e+000 -   0  223  220 0
# HB3/H C21
 491   2.556   5.534 0 U         5.693e+001 0.00e+000 -   0  223  338 0
# HB3/HA C21
 492   9.725   8.781 0 U         -1.200e+002 0.00e+000 -   0  352  311 0
# HE1/H W19
 493   9.725   9.725 0 U         4.591e+004 0.00e+000 -   0  352  352 0
# HE1/HE1 W19
 494   9.725   2.325 0 U         2.991e+002 0.00e+000 -   0  352  348 0
# HE1/HB2 W19
 495   9.725   1.875 0 U         -4.586e+001 0.00e+000 -   0  352  358 0
# HE1/HB3 W19
 496   9.725   4.747 0 U         -3.472e+001 0.00e+000 -   0  352  312 0
# HE1/HA W19
 497   7.774   1.430 0 U         2.113e+002 0.00e+000 -   0  317  324 0
# H/HG1 I26
 498   7.774   4.389 0 U         9.499e+002 0.00e+000 -   0  317  318 0
# H/HA I26
 499   7.774   7.774 0 U         3.023e+004 0.00e+000 -   0  317  317 0
# H/H I26
 500   7.774   1.882 0 U         5.930e+002 0.00e+000 -   0  317  323 0
# H/HB I26
 501   7.774   0.855 0 U         7.679e+002 0.00e+000 -   0  317  326 0
# H/HD1 I26
 502   7.774   1.046 0 U         5.072e+002 0.00e+000 -   0  317  325 0
# H/HG2 I26
 503   7.774   2.335 0 U         1.704e+003 0.00e+000 -   0  317  275 0
# H I26/HB2 P24
 504   0.917   0.917 0 U         7.233e+006 0.00e+000 -   0  250  250 0
# HD1/HD1 I2
 505   0.917   1.900 0 U         -3.780e+002 0.00e+000 -   0  250  249 0
# HD1/HB I2
 506   0.917   4.065 0 U         1.973e+003 0.00e+000 -   0  250  235 0
# HD1/HA I2
 507   0.917   1.276 0 U         -6.650e+003 0.00e+000 -   0  250  253 0
# HD1/HG13 I2
 508   0.917   9.261 0 U         7.521e+002 0.00e+000 -   0  250  234 0
# HD1/H I2
 509   0.917   1.368 0 U         -6.644e+003 0.00e+000 -   0  250  252 0
# HD1/HG12 I2
 510   0.917   1.106 0 U         -8.578e+003 0.00e+000 -   0  250  251 0
# HD1/HG2 I2
 511   1.572   2.750 0 U         1.496e+003 0.00e+000 -   0  202  198 0
# HD/HE3 K7
 512   1.572   1.572 0 U         -1.004e+005 0.00e+000 -   0  202  202 0
# HD/HD K7
 513   1.572   2.948 0 U         3.593e+002 0.00e+000 -   0  202  197 0
# HD/HE2 K7
 514   1.572   1.725 0 U         1.746e+002 0.00e+000 -   0  202  201 0
# HD/HB2 K7
 515   1.572   8.343 0 U         3.311e+002 0.00e+000 -   0  202  191 0
# HD/H K7
 516   1.572   7.473 0 U         5.474e+000 0.00e+000 -   0  202  212 0
# HD/HZ K7
 517   1.572   1.250 0 U         5.260e+003 0.00e+000 -   0  202  200 0
# HD/HG3 K7
 518   1.572   4.259 0 U         8.818e+002 0.00e+000 -   0  202  229 0
# HD/HA K7
 519   1.572   1.406 0 U         1.036e+004 0.00e+000 -   0  202  199 0
# HD/HG2 K7
 520   4.434   4.305 0 U         5.470e+002 0.00e+000 -   0  172  173 0
# HA/HB T22
 521   4.434   4.434 0 U         1.364e+004 0.00e+000 -   0  172  172 0
# HA/HA T22
 522   4.434   8.713 0 U         9.626e+001 0.00e+000 -   0  172  240 0
# HA T22/H L30
 523   4.434   9.384 0 U         4.958e+002 0.00e+000 -   0  172  171 0
# HA/H T22
 524   4.434   1.258 0 U         3.866e+001 0.00e+000 -   0  172  174 0
# HA/HG1 T22
 525   4.434   5.142 0 U         1.964e+002 0.00e+000 -   0  172  263 0
# HA T22/HA P23
 526   0.887   0.887 0 U         1.329e+008 0.00e+000 -   0  105  105 0
# HD1/HD1 L20
 527   0.887   4.695 0 U         -3.253e+002 0.00e+000 -   0  105   51 0
# HD1/HA L20
 528   0.887   9.429 0 U         -8.252e+001 0.00e+000 -   0  105    9 0
# HD1/H L20
 529   0.887   1.576 0 U         -4.893e+002 0.00e+000 -   0  105  103 0
# HD1/HB L20
 530   0.887   1.453 0 U         4.756e+003 0.00e+000 -   0  105  261 0
# HD1/HG L20
 531   0.886   0.886 0 U         -1.441e+008 0.00e+000 -   0  377  377 0
# HG3/HG3 P18
 532   0.886   3.504 0 U         1.832e+003 0.00e+000 -   0  377  372 0
# HG3/HA P18
 533   0.886   1.062 0 U         -1.384e+004 0.00e+000 -   0  377  376 0
# HG3/HG2 P18
 534   0.886   1.443 0 U         -1.517e+003 0.00e+000 -   0  377  375 0
# HG3/HB P18
 535   0.886   2.340 0 U         1.784e+003 0.00e+000 -   0  377  374 0
# HG3/HD P18
 536   4.819   3.488 0 U         1.554e+003 0.00e+000 -   0  332  333 0
# HA/HB2 Y5
 537   4.819   4.819 0 U         -2.229e+005 0.00e+000 -   0  332  332 0
# HA/HA Y5
 538   4.819   7.011 0 U         -7.815e+003 0.00e+000 -   0  332  367 0
# HA/HE2 Y5
 539   4.819   8.010 0 U         2.680e+003 0.00e+000 -   0  332  331 0
# HA/H Y5
 540   4.819   7.826 0 U         2.829e+003 0.00e+000 -   0  332  366 0
# HA/HE1 Y5
 541   4.819   2.345 0 U         -4.850e+004 0.00e+000 -   0  332  334 0
# HA/HB3 Y5
 542   4.819   8.838 0 U         -1.657e+004 0.00e+000 -   0  332  279 0
# HA Y5/H G6
 543   1.882   1.430 0 U         2.802e+003 0.00e+000 -   0  323  324 0
# HB/HG1 I26
 544   1.882   4.389 0 U         1.422e+003 0.00e+000 -   0  323  318 0
# HB/HA I26
 545   1.882   7.774 0 U         3.939e+002 0.00e+000 -   0  323  317 0
# HB/H I26
 546   1.882   1.882 0 U         1.620e+006 0.00e+000 -   0  323  323 0
# HB/HB I26
 547   1.882   0.855 0 U         9.974e+003 0.00e+000 -   0  323  326 0
# HB/HD1 I26
 548   1.882   1.046 0 U         7.708e+003 0.00e+000 -   0  323  325 0
# HB/HG2 I26
 549   3.849   3.585 0 U         1.602e+004 0.00e+000 -   0  273  274 0
# HD2/HD3 P24
 550   3.849   3.849 0 U         7.358e+004 0.00e+000 -   0  273  273 0
# HD2/HD2 P24
 551   3.849   2.243 0 U         8.395e+002 0.00e+000 -   0  273  267 0
# HD2 P24/HB3 P23
 552   3.849   1.817 0 U         4.386e+002 0.00e+000 -   0  273  277 0
# HD2/HG P24
 553   3.849   3.976 0 U         1.886e+003 0.00e+000 -   0  273  272 0
# HD2/HA P24
 554   3.849   2.587 0 U         7.353e+002 0.00e+000 -   0  273  266 0
# HD2 P24/HB2 P23
 555   3.849   2.035 0 U         3.733e+003 0.00e+000 -   0  273  276 0
# HD2/HB3 P24
 556   3.849   2.335 0 U         5.349e+002 0.00e+000 -   0  273  275 0
# HD2/HB2 P24
 557   3.849   5.142 0 U         5.288e+003 0.00e+000 -   0  273  263 0
# HD2 P24/HA P23
 558   8.713   4.557 0 U         1.621e+003 0.00e+000 -   0  240  241 0
# H/HA L30
 559   8.713   4.434 0 U         4.870e+002 0.00e+000 -   0  240  172 0
# H L30/HA T22
 560   8.713   8.713 0 U         4.257e+004 0.00e+000 -   0  240  240 0
# H/H L30
 561   8.713   9.384 0 U         7.858e+002 0.00e+000 -   0  240  171 0
# H L30/H T22
 562   8.713   1.030 0 U         3.204e+002 0.00e+000 -   0  240  244 0
# H/HD L30
 563   8.713   4.664 0 U         3.247e+003 0.00e+000 -   0  240  290 0
# H L30/HA H4
 564   8.713   1.626 0 U         6.089e+002 0.00e+000 -   0  240  243 0
# H/HG L30
 565   8.713   4.803 0 U         -2.237e+002 0.00e+000 -   0  240  185 0
# H L30/HA C29
 566   8.713   1.824 0 U         9.234e+002 0.00e+000 -   0  240  242 0
# H/HB L30
 567   2.984   2.984 0 U         8.148e+004 0.00e+000 -   0  183  183 0
# HB3/HB3 C15
 568   2.984   3.203 0 U         1.370e+004 0.00e+000 -   0  183  182 0
# HB3/HB2 C15
 569   2.984   4.111 0 U         -8.105e+001 0.00e+000 -   0  183  181 0
# HB3/HA C15
 570   2.984   9.429 0 U         6.098e+002 0.00e+000 -   0  183    9 0
# HB3 C15/H L20
 571   2.984   8.047 0 U         4.597e+002 0.00e+000 -   0  183  180 0
# HB3/H C15
 572   3.941   2.797 0 U         1.676e+002 0.00e+000 -   0  346  347 0
# HA/HB D9
 573   3.941   3.941 0 U         5.266e+004 0.00e+000 -   0  346  346 0
# HA/HA D9
 574   3.941   8.010 0 U         7.383e+001 0.00e+000 -   0  346  331 0
# HA D9/H Y5
 575   3.941   8.397 0 U         1.448e+003 0.00e+000 -   0  346  345 0
# HA/H D9
 576   3.048   3.048 0 U         1.035e+005 0.00e+000 -   0  304  304 0
# HB3/HB3 N13
 577   3.048   3.293 0 U         2.396e+004 0.00e+000 -   0  304  303 0
# HB3/HB2 N13
 578   3.048   6.260 0 U         4.077e+002 0.00e+000 -   0  304  310 0
# HB3/HD22 N13
 579   3.048   3.725 0 U         3.675e+003 0.00e+000 -   0  304  302 0
# HB3/HA N13
 580   3.048   9.629 0 U         1.345e+003 0.00e+000 -   0  304  301 0
# HB3/H N13
 581   3.048   6.624 0 U         2.506e+003 0.00e+000 -   0  304  307 0
# HB3/HD21 N13
 582   2.614   2.614 0 U         1.299e+005 0.00e+000 -   0  292  292 0
# HB3/HB3 H4
 583   2.614   3.434 0 U         7.223e+003 0.00e+000 -   0  292  291 0
# HB3/HB2 H4
 584   2.614   4.664 0 U         2.694e+002 0.00e+000 -   0  292  290 0
# HB3/HA H4
 585   2.614  10.038 0 U         1.044e+003 0.00e+000 -   0  292  289 0
# HB3/H H4
 586   2.948   2.750 0 U         5.435e+003 0.00e+000 -   0  197  198 0
# HE2/HE3 K7
 587   2.948   1.572 0 U         4.081e+003 0.00e+000 -   0  197  202 0
# HE2/HD K7
 588   2.948   2.948 0 U         2.147e+005 0.00e+000 -   0  197  197 0
# HE2/HE2 K7
 589   2.948   1.725 0 U         -2.628e+001 0.00e+000 -   0  197  201 0
# HE2/HB2 K7
 590   2.948   8.343 0 U         -8.720e+000 0.00e+000 -   0  197  191 0
# HE2/H K7
 591   2.948   7.473 0 U         1.788e+002 0.00e+000 -   0  197  212 0
# HE2/HZ K7
 592   2.948   1.250 0 U         6.422e+002 0.00e+000 -   0  197  200 0
# HE2/HG3 K7
 593   2.948   4.259 0 U         -6.476e+001 0.00e+000 -   0  197  229 0
# HE2/HA K7
 594   2.948   9.629 0 U         3.183e+002 0.00e+000 -   0  197  301 0
# HE2 K7/H N13
 595   2.948  10.038 0 U         1.398e+002 0.00e+000 -   0  197  289 0
# HE2 K7/H H4
 596   2.948   1.406 0 U         3.338e+002 0.00e+000 -   0  197  199 0
# HE2/HG2 K7
 597   2.604   7.373 0 U         2.007e+002 0.00e+000 -   0   90  357 0
# HB3/HZ F28
 598   2.604   2.604 0 U         -4.228e+004 0.00e+000 -   0   90   90 0
# HB3/HB3 F28
 599   2.604   7.304 0 U         3.116e+003 0.00e+000 -   0   90  356 0
# HB3/HD F28
 600   2.604   5.472 0 U         9.931e+002 0.00e+000 -   0   90   79 0
# HB3/HA F28
 601   2.604   8.163 0 U         8.903e+002 0.00e+000 -   0   90   78 0
# HB3/H F28
 602   2.604   2.725 0 U         2.411e+004 0.00e+000 -   0   90   89 0
# HB3/HB2 F28
 603   2.604   8.950 0 U         1.833e+002 0.00e+000 -   0   90  184 0
# HB3 F28/H C29
 604   7.304   7.373 0 U         2.600e+004 0.00e+000 -   0  356  357 0
# HD/HZ F28
 605   7.304   2.604 0 U         7.751e+003 0.00e+000 -   0  356   90 0
# HD/HB3 F28
 606   7.304   7.304 0 U         4.712e+005 0.00e+000 -   0  356  356 0
# HD/HD F28
 607   7.304   5.472 0 U         2.381e+003 0.00e+000 -   0  356   79 0
# HD/HA F28
 608   7.304   8.343 0 U         1.163e+003 0.00e+000 -   0  356  191 0
# HD F28/H K7
 609   7.304   8.163 0 U         1.053e+003 0.00e+000 -   0  356   78 0
# HD/H F28
 610   7.304   2.725 0 U         8.093e+003 0.00e+000 -   0  356   89 0
# HD/HB2 F28
 611   4.176   8.376 0 U         7.181e+002 0.00e+000 -   0  207  188 0
# HA/H I11
 612   4.176   4.176 0 U         3.780e+004 0.00e+000 -   0  207  207 0
# HA/HA I11
 613   4.176   1.148 0 U         8.073e+001 0.00e+000 -   0  207  205 0
# HA/HG2 I11
 614   4.176   1.637 0 U         1.738e+001 0.00e+000 -   0  207  204 0
# HA/HG1 I11
 615   4.176   0.911 0 U         4.404e+002 0.00e+000 -   0  207  190 0
# HA/HD1 I11
 616   4.176   1.865 0 U         5.414e+002 0.00e+000 -   0  207  203 0
# HA/HB I11
 617   9.384   4.305 0 U         4.639e+003 0.00e+000 -   0  171  173 0
# H/HB T22
 618   9.384   4.434 0 U         9.464e+003 0.00e+000 -   0  171  172 0
# H/HA T22
 619   9.384   8.713 0 U         8.119e+002 0.00e+000 -   0  171  240 0
# H T22/H L30
 620   9.384   9.384 0 U         5.948e+004 0.00e+000 -   0  171  171 0
# H/H T22
 621   9.384   1.030 0 U         5.302e+002 0.00e+000 -   0  171  244 0
# H T22/HD L30
 622   9.384   8.163 0 U         2.405e+003 0.00e+000 -   0  171   78 0
# H T22/H F28
 623   9.384   1.258 0 U         1.039e+003 0.00e+000 -   0  171  174 0
# H/HG1 T22
 624   7.011   3.488 0 U         -6.243e+000 0.00e+000 -   0  367  333 0
# HE2/HB2 Y5
 625   7.011   4.819 0 U         4.747e+002 0.00e+000 -   0  367  332 0
# HE2/HA Y5
 626   7.011   7.011 0 U         4.519e+004 0.00e+000 -   0  367  367 0
# HE2/HE2 Y5
 627   7.011   8.010 0 U         1.383e+001 0.00e+000 -   0  367  331 0
# HE2/H Y5
 628   7.011   7.826 0 U         4.423e+003 0.00e+000 -   0  367  366 0
# HE2/HE1 Y5
 629   7.011   2.345 0 U         1.108e+001 0.00e+000 -   0  367  334 0
# HE2/HB3 Y5
 630   7.489   4.534 0 U         4.470e+001 0.00e+000 -   0  361  284 0
# HE21/HA Q14
 631   7.489   6.823 0 U         4.762e+004 0.00e+000 -   0  361  362 0
# HE21/HE22 Q14
 632   7.489   8.644 0 U         4.427e+001 0.00e+000 -   0  361  283 0
# HE21/H Q14
 633   7.489   2.146 0 U         2.145e+002 0.00e+000 -   0  361  288 0
# HE21/HB2 Q14
 634   7.489   7.489 0 U         1.372e+005 0.00e+000 -   0  361  361 0
# HE21/HE21 Q14
 635   7.489   2.286 0 U         1.742e+003 0.00e+000 -   0  361  287 0
# HE21/HG3 Q14
 636   7.489   2.862 0 U         -5.907e+001 0.00e+000 -   0  361  286 0
# HE21/HG2 Q14
 637   7.489   1.907 0 U         2.739e+002 0.00e+000 -   0  361  285 0
# HE21/HB3 Q14
 638   8.010   3.488 0 U         5.301e+003 0.00e+000 -   0  331  333 0
# H/HB2 Y5
 639   8.010   4.819 0 U         -7.620e+001 0.00e+000 -   0  331  332 0
# H/HA Y5
 640   8.010   3.941 0 U         -1.681e+003 0.00e+000 -   0  331  346 0
# H Y5/HA D9
 641   8.010   7.011 0 U         2.831e+002 0.00e+000 -   0  331  367 0
# H/HE2 Y5
 642   8.010   8.010 0 U         2.104e+004 0.00e+000 -   0  331  331 0
# H/H Y5
 643   8.010   7.826 0 U         9.461e+002 0.00e+000 -   0  331  366 0
# H/HE1 Y5
 644   8.010   2.345 0 U         6.988e+002 0.00e+000 -   0  331  334 0
# H/HB3 Y5
 645   1.810   1.436 0 U         9.601e+001 0.00e+000 -   0  327  328 0
# HB/HG1 I25
 646   1.810   1.810 0 U         1.861e+005 0.00e+000 -   0  327  327 0
# HB/HB I25
 647   1.810   5.364 0 U         -3.615e+001 0.00e+000 -   0  327  316 0
# HB/HA I25
 648   1.810   8.009 0 U         4.568e+002 0.00e+000 -   0  327  315 0
# HB/H I25
 649   1.810   0.867 0 U         -1.110e+002 0.00e+000 -   0  327  330 0
# HB/HD1 I25
 650   1.810   1.055 0 U         2.713e+003 0.00e+000 -   0  327  329 0
# HB/HG2 I25
 651   2.243   3.585 0 U         3.157e+003 0.00e+000 -   0  267  274 0
# HB3 P23/HD3 P24
 652   2.243   2.021 0 U         3.934e+003 0.00e+000 -   0  267  268 0
# HB3/HG P23
 653   2.243   3.849 0 U         1.173e+003 0.00e+000 -   0  267  273 0
# HB3 P23/HD2 P24
 654   2.243   2.243 0 U         1.121e+005 0.00e+000 -   0  267  267 0
# HB3/HB3 P23
 655   2.243   2.587 0 U         1.535e+004 0.00e+000 -   0  267  266 0
# HB3/HB2 P23
 656   2.243   3.662 0 U         3.365e+002 0.00e+000 -   0  267  270 0
# HB3/HD3 P23
 657   2.243   5.142 0 U         2.023e+003 0.00e+000 -   0  267  263 0
# HB3/HA P23
 658   2.243   3.970 0 U         5.894e+002 0.00e+000 -   0  267  269 0
# HB3/HD2 P23
 659   2.837   2.707 0 U         1.196e+004 0.00e+000 -   0  178  179 0
# HB2/HB3 C16
 660   2.837   4.877 0 U         6.922e+002 0.00e+000 -   0  178  278 0
# HB2/HA C16
 661   2.837   2.837 0 U         1.040e+005 0.00e+000 -   0  178  178 0
# HB2/HB2 C16
 662   2.837   8.787 0 U         1.341e+003 0.00e+000 -   0  178  176 0
# HB2/H C16
 663   2.837   7.826 0 U         7.571e+002 0.00e+000 -   0  178  366 0
# HB2 C16/HE1 Y5
 664   5.472   7.373 0 U         -5.393e-002 0.00e+000 -   0   79  357 0
# HA/HZ F28
 665   5.472   8.502 0 U         2.459e+002 0.00e+000 -   0   79  245 0
# HA F28/H C8
 666   5.472   2.604 0 U         4.419e+002 0.00e+000 -   0   79   90 0
# HA/HB3 F28
 667   5.472   7.304 0 U         3.937e+002 0.00e+000 -   0   79  356 0
# HA/HD F28
 668   5.472   5.472 0 U         1.380e+004 0.00e+000 -   0   79   79 0
# HA/HA F28
 669   5.472   4.259 0 U         1.020e+003 0.00e+000 -   0   79  229 0
# HA F28/HA K7
 670   5.472   8.163 0 U         1.934e+001 0.00e+000 -   0   79   78 0
# HA/H F28
 671   5.472   2.725 0 U         8.435e+002 0.00e+000 -   0   79   89 0
# HA/HB2 F28
 672   5.472   8.950 0 U         6.455e+002 0.00e+000 -   0   79  184 0
# HA F28/H C29
 673   3.504   5.022 0 U         5.860e+002 0.00e+000 -   0  372  340 0
# HA P18/HA D17
 674   3.504   0.886 0 U         4.385e+003 0.00e+000 -   0  372  377 0
# HA/HG3 P18
 675   3.504   3.504 0 U         3.559e+004 0.00e+000 -   0  372  372 0
# HA/HA P18
 676   3.504   1.062 0 U         1.866e+003 0.00e+000 -   0  372  376 0
# HA/HG2 P18
 677   3.504   1.443 0 U         1.115e+003 0.00e+000 -   0  372  375 0
# HA/HB P18
 678   3.504   2.811 0 U         4.035e+002 0.00e+000 -   0  372  341 0
# HA P18/HB D17
 679   3.504   2.340 0 U         3.506e+003 0.00e+000 -   0  372  374 0
# HA/HD P18
 680   8.397   3.488 0 U         6.821e+002 0.00e+000 -   0  345  333 0
# H D9/HB2 Y5
 681   8.397   2.797 0 U         7.128e+002 0.00e+000 -   0  345  347 0
# H/HB D9
 682   8.397   4.982 0 U         2.410e+003 0.00e+000 -   0  345  246 0
# H D9/HA C8
 683   8.397   3.941 0 U         3.550e+003 0.00e+000 -   0  345  346 0
# H/HA D9
 684   8.397   8.397 0 U         9.739e+004 0.00e+000 -   0  345  345 0
# H/H D9
 685   0.875   4.662 0 U         3.430e+003 0.00e+000 -   0  298  233 0
# HD1/HA I12
 686   0.875   8.123 0 U         -1.292e+002 0.00e+000 -   0  298  232 0
# HD1/H I12
 687   0.875   1.731 0 U         -6.225e+003 0.00e+000 -   0  298  299 0
# HD1/HG1 I12
 688   0.875   0.875 0 U         2.508e+007 0.00e+000 -   0  298  298 0
# HD1/HD1 I12
 689   0.875   1.866 0 U         5.685e+003 0.00e+000 -   0  298  297 0
# HD1/HB I12
 690   2.286   4.534 0 U         1.756e+003 0.00e+000 -   0  287  284 0
# HG3/HA Q14
 691   2.286   6.823 0 U         4.607e+002 0.00e+000 -   0  287  362 0
# HG3/HE22 Q14
 692   2.286   8.644 0 U         4.944e+002 0.00e+000 -   0  287  283 0
# HG3/H Q14
 693   2.286   2.146 0 U         4.649e+003 0.00e+000 -   0  287  288 0
# HG3/HB2 Q14
 694   2.286   7.489 0 U         8.158e+002 0.00e+000 -   0  287  361 0
# HG3/HE21 Q14
 695   2.286   2.286 0 U         1.141e+005 0.00e+000 -   0  287  287 0
# HG3/HG3 Q14
 696   2.286   2.862 0 U         5.277e+002 0.00e+000 -   0  287  286 0
# HG3/HG2 Q14
 697   2.286   1.907 0 U         3.006e+003 0.00e+000 -   0  287  285 0
# HG3/HB3 Q14
 698   1.817   3.585 0 U         1.305e+003 0.00e+000 -   0  277  274 0
# HG/HD3 P24
 699   1.817   3.849 0 U         6.985e+002 0.00e+000 -   0  277  273 0
# HG/HD2 P24
 700   1.817   1.817 0 U         -2.284e+005 0.00e+000 -   0  277  277 0
# HG/HG P24
 701   1.817   3.976 0 U         1.416e+003 0.00e+000 -   0  277  272 0
# HG/HA P24
 702   1.817   2.035 0 U         1.053e+004 0.00e+000 -   0  277  276 0
# HG/HB3 P24
 703   1.817   2.335 0 U         1.432e+004 0.00e+000 -   0  277  275 0
# HG/HB2 P24
 704   2.746   2.556 0 U         7.895e+003 0.00e+000 -   0  222  223 0
# HB2/HB3 C21
 705   2.746   2.746 0 U         -8.044e+005 0.00e+000 -   0  222  222 0
# HB2/HB2 C21
 706   2.746   8.676 0 U         5.673e+002 0.00e+000 -   0  222  220 0
# HB2/H C21
 707   2.746   5.534 0 U         -2.829e+002 0.00e+000 -   0  222  338 0
# HB2/HA C21
 708   2.739   2.739 0 U         3.858e+005 0.00e+000 -   0  187  187 0
# HB3/HB3 C29
 709   2.739   3.044 0 U         5.254e+003 0.00e+000 -   0  187  186 0
# HB3/HB2 C29
 710   2.739   8.838 0 U         1.212e+003 0.00e+000 -   0  187  279 0
# HB3 C29/H G6
 711   2.739   4.803 0 U         4.766e+002 0.00e+000 -   0  187  185 0
# HB3/HA C29
 712   2.739   8.950 0 U         9.668e+002 0.00e+000 -   0  187  184 0
# HB3/H C29
 713   1.900   0.917 0 U         5.083e+003 0.00e+000 -   0  249  250 0
# HB/HD1 I2
 714   1.900   1.900 0 U         -5.434e+005 0.00e+000 -   0  249  249 0
# HB/HB I2
 715   1.900   4.065 0 U         1.251e+003 0.00e+000 -   0  249  235 0
# HB/HA I2
 716   1.900   1.276 0 U         8.209e+002 0.00e+000 -   0  249  253 0
# HB/HG13 I2
 717   1.900   9.261 0 U         1.549e+003 0.00e+000 -   0  249  234 0
# HB/H I2
 718   1.900  10.038 0 U         8.443e+002 0.00e+000 -   0  249  289 0
# HB I2/H H4
 719   1.900   1.368 0 U         1.426e+003 0.00e+000 -   0  249  252 0
# HB/HG12 I2
 720   1.900   1.106 0 U         2.653e+003 0.00e+000 -   0  249  251 0
# HB/HG2 I2
 721   1.725   2.750 0 U         3.321e+001 0.00e+000 -   0  201  198 0
# HB2/HE3 K7
 722   1.725   1.572 0 U         -1.442e+003 0.00e+000 -   0  201  202 0
# HB2/HD K7
 723   1.725   2.948 0 U         8.546e+001 0.00e+000 -   0  201  197 0
# HB2/HE2 K7
 724   1.725   1.725 0 U         -3.489e+005 0.00e+000 -   0  201  201 0
# HB2/HB2 K7
 725   1.725   8.343 0 U         1.748e+003 0.00e+000 -   0  201  191 0
# HB2/H K7
 726   1.725   7.473 0 U         -3.552e+001 0.00e+000 -   0  201  212 0
# HB2/HZ K7
 727   1.725   1.250 0 U         -1.797e+002 0.00e+000 -   0  201  200 0
# HB2/HG3 K7
 728   1.725   4.259 0 U         1.222e+003 0.00e+000 -   0  201  229 0
# HB2/HA K7
 729   1.725   1.406 0 U         -1.373e+003 0.00e+000 -   0  201  199 0
# HB2/HG2 K7
 730   8.787   4.534 0 U         5.302e+002 0.00e+000 -   0  176  284 0
# H C16/HA Q14
 731   8.787   2.707 0 U         1.933e+003 0.00e+000 -   0  176  179 0
# H/HB3 C16
 732   8.787   4.877 0 U         1.124e+002 0.00e+000 -   0  176  278 0
# H/HA C16
 733   8.787   2.837 0 U         2.839e+003 0.00e+000 -   0  176  178 0
# H/HB2 C16
 734   8.787   8.787 0 U         -1.446e+005 0.00e+000 -   0  176  176 0
# H/H C16
 735   8.787   4.111 0 U         3.627e+003 0.00e+000 -   0  176  181 0
# H C16/HA C15
 736   1.452   0.887 0 U         -3.688e+004 0.00e+000 -   0  104  105 0
# HG1/HD1 L20
 737   1.452   4.695 0 U         1.516e+003 0.00e+000 -   0  104   51 0
# HG1/HA L20
 738   1.452   9.429 0 U         2.920e+002 0.00e+000 -   0  104    9 0
# HG1/H L20
 739   1.452   1.576 0 U         2.434e+004 0.00e+000 -   0  104  103 0
# HG1/HB L20
 740   1.452   1.453 0 U         -1.330e+007 0.00e+000 -   0  104  261 0
# HG1/HG L20
 741   1.062   0.886 0 U         -1.655e+004 0.00e+000 -   0  376  377 0
# HG2/HG3 P18
 742   1.062   3.504 0 U         1.048e+003 0.00e+000 -   0  376  372 0
# HG2/HA P18
 743   1.062   1.062 0 U         9.549e+005 0.00e+000 -   0  376  376 0
# HG2/HG2 P18
 744   1.062   1.443 0 U         2.691e+004 0.00e+000 -   0  376  375 0
# HG2/HB P18
 745   1.062   2.340 0 U         9.197e+002 0.00e+000 -   0  376  374 0
# HG2/HD P18
 746   1.362   8.773 0 U         1.038e+001 0.00e+000 -   0  337  368 0
# HB/H A3
 747   4.199   4.199 0 U         2.839e+004 0.00e+000 -   0  282  282 0
# HA2/HA2 G6
 748   4.199   8.343 0 U         2.289e+003 0.00e+000 -   0  282  191 0
# HA2 G6/H K7
 749   4.199   3.571 0 U         6.022e+003 0.00e+000 -   0  282  281 0
# HA2/HA3 G6
 750   4.199   8.838 0 U         1.161e+002 0.00e+000 -   0  282  279 0
# HA2/H G6
 751   3.976   3.585 0 U         1.149e+002 0.00e+000 -   0  272  274 0
# HA/HD3 P24
 752   3.976   3.849 0 U         2.619e+003 0.00e+000 -   0  272  273 0
# HA/HD2 P24
 753   3.976   1.817 0 U         1.562e+003 0.00e+000 -   0  272  277 0
# HA/HG P24
 754   3.976   3.976 0 U         9.313e+004 0.00e+000 -   0  272  272 0
# HA/HA P24
 755   3.976   2.035 0 U         1.712e+003 0.00e+000 -   0  272  276 0
# HA/HB3 P24
 756   3.976   2.335 0 U         2.903e+003 0.00e+000 -   0  272  275 0
# HA/HB2 P24
 757   8.676   2.556 0 U         3.563e+003 0.00e+000 -   0  220  223 0
# H/HB3 C21
 758   8.676   2.746 0 U         1.779e+002 0.00e+000 -   0  220  222 0
# H/HB2 C21
 759   8.676   8.676 0 U         4.822e+004 0.00e+000 -   0  220  220 0
# H/H C21
 760   8.676   5.534 0 U         5.910e+001 0.00e+000 -   0  220  338 0
# H/HA C21
 761   8.676   4.695 0 U         1.457e+003 0.00e+000 -   0  220   51 0
# H C21/HA L20
 762   8.343   2.750 0 U         1.331e+002 0.00e+000 -   0  191  198 0
# H/HE3 K7
 763   8.343   1.572 0 U         1.576e+002 0.00e+000 -   0  191  202 0
# H/HD K7
 764   8.343   2.948 0 U         2.597e+002 0.00e+000 -   0  191  197 0
# H/HE2 K7
 765   8.343   7.304 0 U         5.729e+002 0.00e+000 -   0  191  356 0
# H K7/HD F28
 766   8.343   1.725 0 U         3.137e+003 0.00e+000 -   0  191  201 0
# H/HB2 K7
 767   8.343   4.199 0 U         9.715e+003 0.00e+000 -   0  191  282 0
# H K7/HA2 G6
 768   8.343   8.343 0 U         2.656e+005 0.00e+000 -   0  191  191 0
# H/H K7
 769   8.343   7.473 0 U         3.706e+001 0.00e+000 -   0  191  212 0
# H/HZ K7
 770   8.343   1.250 0 U         4.825e+002 0.00e+000 -   0  191  200 0
# H/HG3 K7
 771   8.343   4.259 0 U         3.415e+003 0.00e+000 -   0  191  229 0
# H/HA K7
 772   8.343   3.571 0 U         3.848e+003 0.00e+000 -   0  191  281 0
# H K7/HA3 G6
 773   8.343   1.406 0 U         3.053e+003 0.00e+000 -   0  191  199 0
# H/HG2 K7
 774   3.203   2.984 0 U         1.018e+004 0.00e+000 -   0  182  183 0
# HB2/HB3 C15
 775   3.203   3.203 0 U         1.243e+004 0.00e+000 -   0  182  182 0
# HB2/HB2 C15
 776   3.203   4.111 0 U         -3.497e+001 0.00e+000 -   0  182  181 0
# HB2/HA C15
 777   3.203   9.429 0 U         5.100e+002 0.00e+000 -   0  182    9 0
# HB2 C15/H L20
 778   3.203   8.047 0 U         1.259e+002 0.00e+000 -   0  182  180 0
# HB2/H C15
 779   5.534   2.556 0 U         -2.956e+001 0.00e+000 -   0  338  223 0
# HA/HB3 C21
 780   5.534   2.746 0 U         8.098e+001 0.00e+000 -   0  338  222 0
# HA/HB2 C21
 781   5.534   8.676 0 U         -2.194e+001 0.00e+000 -   0  338  220 0
# HA/H C21
 782   5.534   5.534 0 U         1.312e+003 0.00e+000 -   0  338  338 0
# HA/HA C21
 783   3.293   3.048 0 U         2.221e+004 0.00e+000 -   0  303  304 0
# HB2/HB3 N13
 784   3.293   3.293 0 U         8.414e+004 0.00e+000 -   0  303  303 0
# HB2/HB2 N13
 785   3.293   6.260 0 U         4.212e+002 0.00e+000 -   0  303  310 0
# HB2/HD22 N13
 786   3.293   3.725 0 U         6.205e+002 0.00e+000 -   0  303  302 0
# HB2/HA N13
 787   3.293   9.629 0 U         1.284e+003 0.00e+000 -   0  303  301 0
# HB2/H N13
 788   3.293   6.624 0 U         2.753e+003 0.00e+000 -   0  303  307 0
# HB2/HD21 N13
 789   3.434   2.614 0 U         6.963e+003 0.00e+000 -   0  291  292 0
# HB2/HB3 H4
 790   3.434   3.434 0 U         3.180e+004 0.00e+000 -   0  291  291 0
# HB2/HB2 H4
 791   3.434   4.664 0 U         1.321e+003 0.00e+000 -   0  291  290 0
# HB2/HA H4
 792   3.434  10.038 0 U         3.296e+002 0.00e+000 -   0  291  289 0
# HB2/H H4
 793   1.030   4.557 0 U         2.484e+002 0.00e+000 -   0  244  241 0
# HD/HA L30
 794   1.030   8.713 0 U         6.971e+001 0.00e+000 -   0  244  240 0
# HD/H L30
 795   1.030   9.384 0 U         1.281e+002 0.00e+000 -   0  244  171 0
# HD L30/H T22
 796   1.030   1.030 0 U         3.883e+004 0.00e+000 -   0  244  244 0
# HD/HD L30
 797   1.030   1.626 0 U         2.454e+003 0.00e+000 -   0  244  243 0
# HD/HG L30
 798   1.030   1.824 0 U         -5.323e+002 0.00e+000 -   0  244  242 0
# HD/HB L30
 799   5.364   1.436 0 U         5.174e+001 0.00e+000 -   0  316  328 0
# HA/HG1 I25
 800   5.364   1.810 0 U         -7.700e+000 0.00e+000 -   0  316  327 0
# HA/HB I25
 801   5.364   5.364 0 U         9.476e+002 0.00e+000 -   0  316  316 0
# HA/HA I25
 802   5.364   8.009 0 U         2.703e+001 0.00e+000 -   0  316  315 0
# HA/H I25
 803   5.364   0.867 0 U         1.187e+002 0.00e+000 -   0  316  330 0
# HA/HD1 I25
 804   5.364   1.055 0 U         -4.540e+001 0.00e+000 -   0  316  329 0
# HA/HG2 I25
 805   6.260   3.048 0 U         5.193e+002 0.00e+000 -   0  310  304 0
# HD22/HB3 N13
 806   6.260   3.293 0 U         5.796e+002 0.00e+000 -   0  310  303 0
# HD22/HB2 N13
 807   6.260   6.260 0 U         1.640e+005 0.00e+000 -   0  310  310 0
# HD22/HD22 N13
 808   6.260   3.725 0 U         3.862e+002 0.00e+000 -   0  310  302 0
# HD22/HA N13
 809   6.260   9.629 0 U         1.012e+003 0.00e+000 -   0  310  301 0
# HD22/H N13
 810   6.260   6.624 0 U         8.464e+003 0.00e+000 -   0  310  307 0
# HD22/HD21 N13
 811   7.473   2.750 0 U         -2.876e+000 0.00e+000 -   0  212  198 0
# HZ/HE3 K7
 812   7.473   1.572 0 U         4.000e+000 0.00e+000 -   0  212  202 0
# HZ/HD K7
 813   7.473   2.948 0 U         2.577e+002 0.00e+000 -   0  212  197 0
# HZ/HE2 K7
 814   7.473   1.725 0 U         6.170e+000 0.00e+000 -   0  212  201 0
# HZ/HB2 K7
 815   7.473   8.343 0 U         -4.534e+001 0.00e+000 -   0  212  191 0
# HZ/H K7
 816   7.473   7.473 0 U         2.589e+004 0.00e+000 -   0  212  212 0
# HZ/HZ K7
 817   7.473   1.250 0 U         1.044e+002 0.00e+000 -   0  212  200 0
# HZ/HG3 K7
 818   7.473   4.259 0 U         2.327e+001 0.00e+000 -   0  212  229 0
# HZ/HA K7
 819   7.473   1.406 0 U         8.056e+001 0.00e+000 -   0  212  199 0
# HZ/HG2 K7
 820   1.148   8.376 0 U         8.910e+002 0.00e+000 -   0  205  188 0
# HG2/H I11
 821   1.148   4.176 0 U         5.091e+002 0.00e+000 -   0  205  207 0
# HG2/HA I11
 822   1.148   1.148 0 U         1.432e+005 0.00e+000 -   0  205  205 0
# HG2/HG2 I11
 823   1.148   1.637 0 U         2.103e+002 0.00e+000 -   0  205  204 0
# HG2/HG1 I11
 824   1.148   0.911 0 U         -6.454e+003 0.00e+000 -   0  205  190 0
# HG2/HD1 I11
 825   1.148   1.865 0 U         7.564e+002 0.00e+000 -   0  205  203 0
# HG2/HB I11
 826   7.826   3.488 0 U         3.979e+002 0.00e+000 -   0  366  333 0
# HE1/HB2 Y5
 827   7.826   2.707 0 U         2.074e+003 0.00e+000 -   0  366  179 0
# HE1 Y5/HB3 C16
 828   7.826   4.819 0 U         6.056e+001 0.00e+000 -   0  366  332 0
# HE1/HA Y5
 829   7.826   7.011 0 U         4.854e+004 0.00e+000 -   0  366  367 0
# HE1/HE2 Y5
 830   7.826   8.010 0 U         1.033e+003 0.00e+000 -   0  366  331 0
# HE1/H Y5
 831   7.826   2.837 0 U         2.085e+003 0.00e+000 -   0  366  178 0
# HE1 Y5/HB2 C16
 832   7.826   7.826 0 U         5.886e+004 0.00e+000 -   0  366  366 0
# HE1/HE1 Y5
 833   7.826   2.345 0 U         1.446e+003 0.00e+000 -   0  366  334 0
# HE1/HB3 Y5
 834   0.855   1.430 0 U         1.176e+004 0.00e+000 -   0  326  324 0
# HD1/HG1 I26
 835   0.855   4.389 0 U         6.418e+003 0.00e+000 -   0  326  318 0
# HD1/HA I26
 836   0.855   7.774 0 U         1.163e+003 0.00e+000 -   0  326  317 0
# HD1/H I26
 837   0.855   1.882 0 U         9.659e+003 0.00e+000 -   0  326  323 0
# HD1/HB I26
 838   0.855   0.855 0 U         3.991e+006 0.00e+000 -   0  326  326 0
# HD1/HD1 I26
 839   0.855   1.046 0 U         -1.248e+003 0.00e+000 -   0  326  325 0
# HD1/HG2 I26
 840   2.587   3.585 0 U         1.769e+003 0.00e+000 -   0  266  274 0
# HB2 P23/HD3 P24
 841   2.587   2.021 0 U         8.007e+002 0.00e+000 -   0  266  268 0
# HB2/HG P23
 842   2.587   3.849 0 U         9.722e+002 0.00e+000 -   0  266  273 0
# HB2 P23/HD2 P24
 843   2.587   2.243 0 U         1.660e+004 0.00e+000 -   0  266  267 0
# HB2/HB3 P23
 844   2.587   2.587 0 U         1.278e+005 0.00e+000 -   0  266  266 0
# HB2/HB2 P23
 845   2.587   3.662 0 U         7.216e+002 0.00e+000 -   0  266  270 0
# HB2/HD3 P23
 846   2.587   5.142 0 U         5.313e+003 0.00e+000 -   0  266  263 0
# HB2/HA P23
 847   2.587   3.970 0 U         1.357e+002 0.00e+000 -   0  266  269 0
# HB2/HD2 P23
 848   1.866   4.662 0 U         2.908e+002 0.00e+000 -   0  297  233 0
# HB/HA I12
 849   1.866   8.123 0 U         1.284e+003 0.00e+000 -   0  297  232 0
# HB/H I12
 850   1.866   1.731 0 U         7.548e+003 0.00e+000 -   0  297  299 0
# HB/HG1 I12
 851   1.866   0.875 0 U         2.304e+003 0.00e+000 -   0  297  298 0
# HB/HD1 I12
 852   1.866   1.866 0 U         1.124e+007 0.00e+000 -   0  297  297 0
# HB/HB I12
 853   2.862   4.534 0 U         1.711e+002 0.00e+000 -   0  286  284 0
# HG2/HA Q14
 854   2.862   6.823 0 U         8.755e+001 0.00e+000 -   0  286  362 0
# HG2/HE22 Q14
 855   2.862   8.644 0 U         5.348e+002 0.00e+000 -   0  286  283 0
# HG2/H Q14
 856   2.862   2.146 0 U         1.480e+002 0.00e+000 -   0  286  288 0
# HG2/HB2 Q14
 857   2.862   7.489 0 U         4.795e+001 0.00e+000 -   0  286  361 0
# HG2/HE21 Q14
 858   2.862   2.286 0 U         3.952e+002 0.00e+000 -   0  286  287 0
# HG2/HG3 Q14
 859   2.862   2.862 0 U         6.847e+004 0.00e+000 -   0  286  286 0
# HG2/HG2 Q14
 860   2.862   1.907 0 U         8.511e+002 0.00e+000 -   0  286  285 0
# HG2/HB3 Q14
 861   2.035   3.585 0 U         4.682e+003 0.00e+000 -   0  276  274 0
# HB3/HD3 P24
 862   2.035   3.849 0 U         5.400e+003 0.00e+000 -   0  276  273 0
# HB3/HD2 P24
 863   2.035   1.817 0 U         7.108e+003 0.00e+000 -   0  276  277 0
# HB3/HG P24
 864   2.035   3.976 0 U         2.171e+003 0.00e+000 -   0  276  272 0
# HB3/HA P24
 865   2.035   2.035 0 U         2.865e+005 0.00e+000 -   0  276  276 0
# HB3/HB3 P24
 866   2.035   2.335 0 U         5.415e+003 0.00e+000 -   0  276  275 0
# HB3/HB2 P24
 867   4.065   8.773 0 U         5.150e+002 0.00e+000 -   0  235  368 0
# HA I2/H A3
 868   4.065   0.917 0 U         9.358e+002 0.00e+000 -   0  235  250 0
# HA/HD1 I2
 869   4.065   1.900 0 U         7.154e+001 0.00e+000 -   0  235  249 0
# HA/HB I2
 870   4.065   4.065 0 U         4.579e+004 0.00e+000 -   0  235  235 0
# HA/HA I2
 871   4.065   1.276 0 U         -1.194e+002 0.00e+000 -   0  235  253 0
# HA/HG13 I2
 872   4.065   9.261 0 U         1.957e+002 0.00e+000 -   0  235  234 0
# HA/H I2
 873   4.065   1.368 0 U         -3.923e+001 0.00e+000 -   0  235  252 0
# HA/HG12 I2
 874   4.065   1.106 0 U         6.774e+002 0.00e+000 -   0  235  251 0
# HA/HG2 I2
 875   3.044   2.739 0 U         7.959e+003 0.00e+000 -   0  186  187 0
# HB2/HB3 C29
 876   3.044   3.044 0 U         1.468e+004 0.00e+000 -   0  186  186 0
# HB2/HB2 C29
 877   3.044   8.838 0 U         5.715e+002 0.00e+000 -   0  186  279 0
# HB2 C29/H G6
 878   3.044   4.803 0 U         1.881e+002 0.00e+000 -   0  186  185 0
# HB2/HA C29
 879   3.044   8.950 0 U         9.083e+002 0.00e+000 -   0  186  184 0
# HB2/H C29
 880   8.009   1.436 0 U         7.699e+002 0.00e+000 -   0  315  328 0
# H/HG1 I25
 881   8.009   1.810 0 U         4.164e+002 0.00e+000 -   0  315  327 0
# H/HB I25
 882   8.009   5.364 0 U         1.282e+001 0.00e+000 -   0  315  316 0
# H/HA I25
 883   8.009   8.009 0 U         2.889e+004 0.00e+000 -   0  315  315 0
# H/H I25
 884   8.009   0.867 0 U         4.733e+002 0.00e+000 -   0  315  330 0
# H/HD1 I25
 885   8.009   1.055 0 U         5.581e+002 0.00e+000 -   0  315  329 0
# H/HG2 I25
 886   2.856   4.982 0 U         3.934e+003 0.00e+000 -   0  248  246 0
# HB3/HA C8
 887   2.856   8.502 0 U         1.838e+003 0.00e+000 -   0  248  245 0
# HB3/H C8
 888   2.856   2.856 0 U         1.317e+005 0.00e+000 -   0  248  248 0
# HB3/HB3 C8
 889   2.856  10.038 0 U         -5.758e+001 0.00e+000 -   0  248  289 0
# HB3 C8/H H4
 890   2.856   3.230 0 U         2.167e+004 0.00e+000 -   0  248  247 0
# HB3/HB2 C8
 891   1.250   2.750 0 U         -1.445e+002 0.00e+000 -   0  200  198 0
# HG3/HE3 K7
 892   1.250   1.572 0 U         6.369e+003 0.00e+000 -   0  200  202 0
# HG3/HD K7
 893   1.250   2.948 0 U         3.302e+002 0.00e+000 -   0  200  197 0
# HG3/HE2 K7
 894   1.250   1.725 0 U         1.908e+003 0.00e+000 -   0  200  201 0
# HG3/HB2 K7
 895   1.250   8.343 0 U         5.143e+002 0.00e+000 -   0  200  191 0
# HG3/H K7
 896   1.250   7.473 0 U         -3.588e+001 0.00e+000 -   0  200  212 0
# HG3/HZ K7
 897   1.250   1.250 0 U         2.250e+003 0.00e+000 -   0  200  200 0
# HG3/HG3 K7
 898   1.250   4.259 0 U         4.063e+002 0.00e+000 -   0  200  229 0
# HG3/HA K7
 899   1.250   1.406 0 U         1.183e+004 0.00e+000 -   0  200  199 0
# HG3/HG2 K7
 900   4.094   4.094 0 U         8.295e+004 0.00e+000 -   0  320  320 0
# HA/HA G27
 901   4.094   8.163 0 U         1.454e+003 0.00e+000 -   0  320   78 0
# HA G27/H F28
 902   4.094   7.701 0 U         8.803e+002 0.00e+000 -   0  320  319 0
# HA/H G27
 903   1.276   0.917 0 U         -1.442e+002 0.00e+000 -   0  253  250 0
# HG13/HD1 I2
 904   1.276   1.900 0 U         -7.643e+002 0.00e+000 -   0  253  249 0
# HG13/HB I2
 905   1.276   4.065 0 U         -1.565e+002 0.00e+000 -   0  253  235 0
# HG13/HA I2
 906   1.276   1.276 0 U         8.420e+005 0.00e+000 -   0  253  253 0
# HG13/HG13 I2
 907   1.276   9.261 0 U         6.460e+001 0.00e+000 -   0  253  234 0
# HG13/H I2
 908   1.276   1.368 0 U         -3.811e+003 0.00e+000 -   0  253  252 0
# HG13/HG12 I2
 909   1.276   1.106 0 U         1.166e+004 0.00e+000 -   0  253  251 0
# HG13/HG2 I2
 910   4.259   2.750 0 U         7.173e+001 0.00e+000 -   0  229  198 0
# HA/HE3 K7
 911   4.259   8.502 0 U         1.562e+003 0.00e+000 -   0  229  245 0
# HA K7/H C8
 912   4.259   1.572 0 U         1.261e+002 0.00e+000 -   0  229  202 0
# HA/HD K7
 913   4.259   2.948 0 U         7.074e+001 0.00e+000 -   0  229  197 0
# HA/HE2 K7
 914   4.259   5.472 0 U         6.883e+002 0.00e+000 -   0  229   79 0
# HA K7/HA F28
 915   4.259   1.725 0 U         3.660e+002 0.00e+000 -   0  229  201 0
# HA/HB2 K7
 916   4.259   8.343 0 U         4.892e+002 0.00e+000 -   0  229  191 0
# HA/H K7
 917   4.259   7.473 0 U         -1.110e+001 0.00e+000 -   0  229  212 0
# HA/HZ K7
 918   4.259   1.250 0 U         3.445e+002 0.00e+000 -   0  229  200 0
# HA/HG3 K7
 919   4.259   4.259 0 U         2.377e+004 0.00e+000 -   0  229  229 0
# HA/HA K7
 920   4.259   8.163 0 U         2.438e+002 0.00e+000 -   0  229   78 0
# HA K7/H F28
 921   4.259   1.406 0 U         3.104e+001 0.00e+000 -   0  229  199 0
# HA/HG2 K7
 922   8.163   7.373 0 U         1.318e+002 0.00e+000 -   0   78  357 0
# H/HZ F28
 923   8.163   2.604 0 U         1.314e+003 0.00e+000 -   0   78   90 0
# H/HB3 F28
 924   8.163   7.304 0 U         9.057e+002 0.00e+000 -   0   78  356 0
# H/HD F28
 925   8.163   9.384 0 U         1.439e+003 0.00e+000 -   0   78  171 0
# H F28/H T22
 926   8.163   5.472 0 U         5.056e+002 0.00e+000 -   0   78   79 0
# H/HA F28
 927   8.163   4.094 0 U         5.742e+003 0.00e+000 -   0   78  320 0
# H F28/HA G27
 928   8.163   4.259 0 U         -2.747e+000 0.00e+000 -   0   78  229 0
# H F28/HA K7
 929   8.163   8.163 0 U         5.295e+004 0.00e+000 -   0   78   78 0
# H/H F28
 930   8.163   2.725 0 U         4.554e+002 0.00e+000 -   0   78   89 0
# H/HB2 F28
 931   1.443   0.886 0 U         2.466e+003 0.00e+000 -   0  375  377 0
# HB/HG3 P18
 932   1.443   3.504 0 U         4.290e+002 0.00e+000 -   0  375  372 0
# HB/HA P18
 933   1.443   1.062 0 U         4.230e+004 0.00e+000 -   0  375  376 0
# HB/HG2 P18
 934   1.443   1.443 0 U         3.968e+006 0.00e+000 -   0  375  375 0
# HB/HB P18
 935   1.443   2.340 0 U         2.589e+003 0.00e+000 -   0  375  374 0
# HB/HD P18
 936   1.366   8.773 0 U         -1.514e+002 0.00e+000 -   0  370  368 0
# HB/H A3
 937   1.366   1.366 0 U         -1.927e+004 0.00e+000 -   0  370  370 0
# HB/HB A3
 938   1.366   4.882 0 U         1.410e+000 0.00e+000 -   0  370  369 0
# HB/HA A3
 939   0.867   1.436 0 U         -1.107e+004 0.00e+000 -   0  330  328 0
# HD1/HG1 I25
 940   0.867   1.810 0 U         -4.213e+003 0.00e+000 -   0  330  327 0
# HD1/HB I25
 941   0.867   5.364 0 U         1.856e+002 0.00e+000 -   0  330  316 0
# HD1/HA I25
 942   0.867   8.009 0 U         -4.239e+002 0.00e+000 -   0  330  315 0
# HD1/H I25
 943   0.867   0.867 0 U         -1.104e+007 0.00e+000 -   0  330  330 0
# HD1/HD1 I25
 944   0.867   1.055 0 U         -4.909e+002 0.00e+000 -   0  330  329 0
# HD1/HG2 I25
 945   3.571   4.199 0 U         1.425e+004 0.00e+000 -   0  281  282 0
# HA3/HA2 G6
 946   3.571   8.343 0 U         2.233e+003 0.00e+000 -   0  281  191 0
# HA3 G6/H K7
 947   3.571   3.571 0 U         4.391e+004 0.00e+000 -   0  281  281 0
# HA3/HA3 G6
 948   3.571   8.838 0 U         1.055e+003 0.00e+000 -   0  281  279 0
# HA3/H G6
 949   3.662   2.021 0 U         2.862e+003 0.00e+000 -   0  270  268 0
# HD3/HG P23
 950   3.662   2.243 0 U         2.611e+002 0.00e+000 -   0  270  267 0
# HD3/HB3 P23
 951   3.662   2.587 0 U         1.073e+003 0.00e+000 -   0  270  266 0
# HD3/HB2 P23
 952   3.662   3.662 0 U         2.103e+005 0.00e+000 -   0  270  270 0
# HD3/HD3 P23
 953   3.662   5.142 0 U         5.644e+002 0.00e+000 -   0  270  263 0
# HD3/HA P23
 954   3.662   3.970 0 U         1.185e+004 0.00e+000 -   0  270  269 0
# HD3/HD2 P23
 955   9.261   4.662 0 U         2.822e+002 0.00e+000 -   0  234  233 0
# H I2/HA I12
 956   9.261   0.917 0 U         3.063e+003 0.00e+000 -   0  234  250 0
# H/HD1 I2
 957   9.261   1.900 0 U         2.837e+003 0.00e+000 -   0  234  249 0
# H/HB I2
 958   9.261   4.065 0 U         1.023e+003 0.00e+000 -   0  234  235 0
# H/HA I2
 959   9.261   1.276 0 U         1.407e+001 0.00e+000 -   0  234  253 0
# H/HG13 I2
 960   9.261   9.261 0 U         4.125e+004 0.00e+000 -   0  234  234 0
# H/H I2
 961   9.261  10.038 0 U         7.428e+002 0.00e+000 -   0  234  289 0
# H I2/H H4
 962   9.261   4.803 0 U         4.071e+002 0.00e+000 -   0  234  185 0
# H I2/HA C29
 963   9.261   1.368 0 U         -2.850e+001 0.00e+000 -   0  234  252 0
# H/HG12 I2
 964   9.261   1.106 0 U         4.607e+002 0.00e+000 -   0  234  251 0
# H/HG2 I2
 965   4.111   2.984 0 U         -3.884e+001 0.00e+000 -   0  181  183 0
# HA/HB3 C15
 966   4.111   8.787 0 U         4.065e+002 0.00e+000 -   0  181  176 0
# HA C15/H C16
 967   4.111   3.203 0 U         -4.252e+001 0.00e+000 -   0  181  182 0
# HA/HB2 C15
 968   4.111   4.111 0 U         3.448e+004 0.00e+000 -   0  181  181 0
# HA/HA C15
 969   4.111   8.047 0 U         6.594e+001 0.00e+000 -   0  181  180 0
# HA/H C15
 970   3.725   3.048 0 U         1.862e+003 0.00e+000 -   0  302  304 0
# HA/HB3 N13
 971   3.725   3.293 0 U         -1.475e+003 0.00e+000 -   0  302  303 0
# HA/HB2 N13
 972   3.725   6.260 0 U         2.138e+002 0.00e+000 -   0  302  310 0
# HA/HD22 N13
 973   3.725   3.725 0 U         6.902e+004 0.00e+000 -   0  302  302 0
# HA/HA N13
 974   3.725   9.629 0 U         3.839e+003 0.00e+000 -   0  302  301 0
# HA/H N13
 975   3.725   6.624 0 U         1.741e+003 0.00e+000 -   0  302  307 0
# HA/HD21 N13
 976   4.664   8.713 0 U         2.447e+002 0.00e+000 -   0  290  240 0
# HA H4/H L30
 977   4.664   2.614 0 U         1.382e+003 0.00e+000 -   0  290  292 0
# HA/HB3 H4
 978   4.664   3.434 0 U         -1.411e+003 0.00e+000 -   0  290  291 0
# HA/HB2 H4
 979   4.664   4.664 0 U         6.535e+002 0.00e+000 -   0  290  290 0
# HA/HA H4
 980   4.664  10.038 0 U         -2.085e+002 0.00e+000 -   0  290  289 0
# HA/H H4
 981   1.626   4.557 0 U         6.330e+002 0.00e+000 -   0  243  241 0
# HG/HA L30
 982   1.626   8.713 0 U         5.809e+002 0.00e+000 -   0  243  240 0
# HG/H L30
 983   1.626   1.030 0 U         2.158e+003 0.00e+000 -   0  243  244 0
# HG/HD L30
 984   1.626   1.626 0 U         3.140e+004 0.00e+000 -   0  243  243 0
# HG/HG L30
 985   1.626   1.824 0 U         2.456e+003 0.00e+000 -   0  243  242 0
# HG/HB L30
 986   2.725   7.373 0 U         4.542e+001 0.00e+000 -   0   89  357 0
# HB2/HZ F28
 987   2.725   2.604 0 U         1.387e+004 0.00e+000 -   0   89   90 0
# HB2/HB3 F28
 988   2.725   7.304 0 U         1.965e+003 0.00e+000 -   0   89  356 0
# HB2/HD F28
 989   2.725   5.472 0 U         1.462e+003 0.00e+000 -   0   89   79 0
# HB2/HA F28
 990   2.725   8.163 0 U         1.303e+002 0.00e+000 -   0   89   78 0
# HB2/H F28
 991   2.725   2.725 0 U         -2.672e+004 0.00e+000 -   0   89   89 0
# HB2/HB2 F28
 992   4.695   0.887 0 U         2.008e+003 0.00e+000 -   0   51  105 0
# HA/HD1 L20
 993   4.695   8.676 0 U         5.715e+002 0.00e+000 -   0   51  220 0
# HA L20/H C21
 994   4.695   4.695 0 U         -8.992e+002 0.00e+000 -   0   51   51 0
# HA/HA L20
 995   4.695   9.429 0 U         -1.626e+003 0.00e+000 -   0   51    9 0
# HA/H L20
 996   4.695   1.576 0 U         5.272e+002 0.00e+000 -   0   51  103 0
# HA/HB L20
 997   4.695   1.453 0 U         -1.408e+002 0.00e+000 -   0   51  261 0
# HA/HG L20
 998   7.701   4.389 0 U         6.858e+003 0.00e+000 -   0  319  318 0
# H G27/HA I26
 999   7.701   8.502 0 U         3.641e+002 0.00e+000 -   0  319  245 0
# H G27/H C8
1000   7.701   4.094 0 U         4.107e+003 0.00e+000 -   0  319  320 0
# H/HA G27
1001   7.701   7.701 0 U         8.174e+004 0.00e+000 -   0  319  319 0
# H/H G27
1002   1.637   8.376 0 U         -6.739e+001 0.00e+000 -   0  204  188 0
# HG1/H I11
1003   1.637   4.176 0 U         4.558e+001 0.00e+000 -   0  204  207 0
# HG1/HA I11
1004   1.637   1.148 0 U         -2.041e+002 0.00e+000 -   0  204  205 0
# HG1/HG2 I11
1005   1.637   1.637 0 U         1.173e+005 0.00e+000 -   0  204  204 0
# HG1/HG1 I11
1006   1.637   0.911 0 U         4.197e+002 0.00e+000 -   0  204  190 0
# HG1/HD1 I11
1007   1.637   1.865 0 U         3.715e+003 0.00e+000 -   0  204  203 0
# HG1/HB I11
1008   9.429   0.887 0 U         2.253e+002 0.00e+000 -   0    9  105 0
# H/HD1 L20
1009   9.429   2.984 0 U         6.450e+002 0.00e+000 -   0    9  183 0
# H L20/HB3 C15
1010   9.429   3.203 0 U         7.361e+002 0.00e+000 -   0    9  182 0
# H L20/HB2 C15
1011   9.429   4.695 0 U         1.103e+003 0.00e+000 -   0    9   51 0
# H/HA L20
1012   9.429   9.429 0 U         2.880e+004 0.00e+000 -   0    9    9 0
# H/H L20
1013   9.429   1.576 0 U         2.145e+003 0.00e+000 -   0    9  103 0
# H/HB L20
1014   9.429   1.453 0 U         6.797e+002 0.00e+000 -   0    9  261 0
# H/HG L20
1015   9.429   4.747 0 U         1.026e+003 0.00e+000 -   0    9  312 0
# H L20/HA W19
1016   8.047   4.534 0 U         2.501e+002 0.00e+000 -   0  180  284 0
# H C15/HA Q14
1017   8.047   2.984 0 U         4.302e+002 0.00e+000 -   0  180  183 0
# H/HB3 C15
1018   8.047   3.203 0 U         1.467e+002 0.00e+000 -   0  180  182 0
# H/HB2 C15
1019   8.047   4.111 0 U         1.210e+002 0.00e+000 -   0  180  181 0
# H/HA C15
1020   8.047   8.047 0 U         1.819e+004 0.00e+000 -   0  180  180 0
# H/H C15
1021   1.258   4.305 0 U         2.504e+003 0.00e+000 -   0  174  173 0
# HG1/HB T22
1022   1.258   4.434 0 U         2.764e+002 0.00e+000 -   0  174  172 0
# HG1/HA T22
1023   1.258   9.384 0 U         1.818e+002 0.00e+000 -   0  174  171 0
# HG1/H T22
1024   1.258   1.258 0 U         1.502e+005 0.00e+000 -   0  174  174 0
# HG1/HG1 T22
1025   2.811   5.022 0 U         2.816e+003 0.00e+000 -   0  341  340 0
# HB/HA D17
1026   2.811   8.434 0 U         3.277e+002 0.00e+000 -   0  341  339 0
# HB/H D17
1027   2.811   3.504 0 U         6.246e+001 0.00e+000 -   0  341  372 0
# HB D17/HA P18
1028   2.811   2.811 0 U         3.472e+004 0.00e+000 -   0  341  341 0
# HB/HB D17
1029   2.345   3.488 0 U         2.659e+003 0.00e+000 -   0  334  333 0
# HB3/HB2 Y5
1030   2.345   4.819 0 U         -1.424e+002 0.00e+000 -   0  334  332 0
# HB3/HA Y5
1031   2.345   7.011 0 U         8.481e+001 0.00e+000 -   0  334  367 0
# HB3/HE2 Y5
1032   2.345   8.010 0 U         1.431e+003 0.00e+000 -   0  334  331 0
# HB3/H Y5
1033   2.345   7.826 0 U         9.260e+002 0.00e+000 -   0  334  366 0
# HB3/HE1 Y5
1034   2.345   2.345 0 U         2.431e+005 0.00e+000 -   0  334  334 0
# HB3/HB3 Y5
1035   1.046   1.430 0 U         1.646e+004 0.00e+000 -   0  325  324 0
# HG2/HG1 I26
1036   1.046   4.389 0 U         1.575e+003 0.00e+000 -   0  325  318 0
# HG2/HA I26
1037   1.046   7.774 0 U         3.056e+002 0.00e+000 -   0  325  317 0
# HG2/H I26
1038   1.046   1.882 0 U         5.713e+003 0.00e+000 -   0  325  323 0
# HG2/HB I26
1039   1.046   0.855 0 U         -1.171e+004 0.00e+000 -   0  325  326 0
# HG2/HD1 I26
1040   1.046   1.046 0 U         9.824e+005 0.00e+000 -   0  325  325 0
# HG2/HG2 I26
1041   9.629   4.534 0 U         1.041e+002 0.00e+000 -   0  301  284 0
# H N13/HA Q14
1042   9.629   2.750 0 U         4.782e+002 0.00e+000 -   0  301  198 0
# H N13/HE3 K7
1043   9.629   8.644 0 U         2.005e+002 0.00e+000 -   0  301  283 0
# H N13/H Q14
1044   9.629   3.048 0 U         1.682e+003 0.00e+000 -   0  301  304 0
# H/HB3 N13
1045   9.629   2.948 0 U         3.887e+002 0.00e+000 -   0  301  197 0
# H N13/HE2 K7
1046   9.629   3.293 0 U         1.703e+003 0.00e+000 -   0  301  303 0
# H/HB2 N13
1047   9.629   6.260 0 U         9.713e+002 0.00e+000 -   0  301  310 0
# H/HD22 N13
1048   9.629   3.725 0 U         3.513e+003 0.00e+000 -   0  301  302 0
# H/HA N13
1049   9.629   9.629 0 U         2.768e+004 0.00e+000 -   0  301  301 0
# H/H N13
1050   9.629   6.624 0 U         2.237e+002 0.00e+000 -   0  301  307 0
# H/HD21 N13
1051  10.038   2.614 0 U         2.279e+003 0.00e+000 -   0  289  292 0
# H/HB3 H4
1052  10.038   2.948 0 U         4.836e+002 0.00e+000 -   0  289  197 0
# H H4/HE2 K7
1053  10.038   1.900 0 U         1.161e+003 0.00e+000 -   0  289  249 0
# H H4/HB I2
1054  10.038   3.434 0 U         9.312e+002 0.00e+000 -   0  289  291 0
# H/HB2 H4
1055  10.038   2.856 0 U         1.363e+002 0.00e+000 -   0  289  248 0
# H H4/HB3 C8
1056  10.038   9.261 0 U         1.416e+003 0.00e+000 -   0  289  234 0
# H H4/H I2
1057  10.038   4.664 0 U         1.803e+003 0.00e+000 -   0  289  290 0
# H/HA H4
1058  10.038  10.038 0 U         9.071e+004 0.00e+000 -   0  289  289 0
# H/H H4
1059  10.038   3.230 0 U         6.039e+002 0.00e+000 -   0  289  247 0
# H H4/HB2 C8
1060  10.038   4.882 0 U         9.705e+003 0.00e+000 -   0  289  369 0
# H H4/HA A3
1061   1.907   4.534 0 U         2.456e+003 0.00e+000 -   0  285  284 0
# HB3/HA Q14
1062   1.907   6.823 0 U         6.032e+001 0.00e+000 -   0  285  362 0
# HB3/HE22 Q14
1063   1.907   8.644 0 U         1.212e+003 0.00e+000 -   0  285  283 0
# HB3/H Q14
1064   1.907   2.146 0 U         8.539e+003 0.00e+000 -   0  285  288 0
# HB3/HB2 Q14
1065   1.907   7.489 0 U         1.131e+002 0.00e+000 -   0  285  361 0
# HB3/HE21 Q14
1066   1.907   2.286 0 U         4.596e+003 0.00e+000 -   0  285  287 0
# HB3/HG3 Q14
1067   1.907   2.862 0 U         3.849e+002 0.00e+000 -   0  285  286 0
# HB3/HG2 Q14
1068   1.907   1.907 0 U         6.341e+005 0.00e+000 -   0  285  285 0
# HB3/HB3 Q14
1069   8.838   4.819 0 U         2.189e+002 0.00e+000 -   0  279  332 0
# H G6/HA Y5
1070   8.838   2.739 0 U         4.988e+002 0.00e+000 -   0  279  187 0
# H G6/HB3 C29
1071   8.838   4.199 0 U         1.064e+003 0.00e+000 -   0  279  282 0
# H/HA2 G6
1072   8.838   3.044 0 U         9.672e+002 0.00e+000 -   0  279  186 0
# H G6/HB2 C29
1073   8.838   3.571 0 U         2.442e+003 0.00e+000 -   0  279  281 0
# H/HA3 G6
1074   8.838   8.838 0 U         2.481e+004 0.00e+000 -   0  279  279 0
# H/H G6
1075   2.335   3.585 0 U         1.667e+002 0.00e+000 -   0  275  274 0
# HB2/HD3 P24
1076   2.335   7.774 0 U         1.396e+003 0.00e+000 -   0  275  317 0
# HB2 P24/H I26
1077   2.335   3.849 0 U         6.408e+002 0.00e+000 -   0  275  273 0
# HB2/HD2 P24
1078   2.335   1.817 0 U         1.615e+004 0.00e+000 -   0  275  277 0
# HB2/HG P24
1079   2.335   3.976 0 U         3.633e+003 0.00e+000 -   0  275  272 0
# HB2/HA P24
1080   2.335   2.035 0 U         4.119e+003 0.00e+000 -   0  275  276 0
# HB2/HB3 P24
1081   2.335   2.335 0 U         -1.318e+005 0.00e+000 -   0  275  275 0
# HB2/HB2 P24
1082   5.142   3.585 0 U         2.872e+002 0.00e+000 -   0  263  274 0
# HA P23/HD3 P24
1083   5.142   2.021 0 U         1.313e+002 0.00e+000 -   0  263  268 0
# HA/HG P23
1084   5.142   4.434 0 U         1.212e+002 0.00e+000 -   0  263  172 0
# HA P23/HA T22
1085   5.142   3.849 0 U         7.303e+002 0.00e+000 -   0  263  273 0
# HA P23/HD2 P24
1086   5.142   2.243 0 U         4.968e+002 0.00e+000 -   0  263  267 0
# HA/HB3 P23
1087   5.142   2.587 0 U         5.052e+002 0.00e+000 -   0  263  266 0
# HA/HB2 P23
1088   5.142   3.662 0 U         1.078e+002 0.00e+000 -   0  263  270 0
# HA/HD3 P23
1089   5.142   5.142 0 U         1.108e+004 0.00e+000 -   0  263  263 0
# HA/HA P23
1090   5.142   3.970 0 U         -1.884e+001 0.00e+000 -   0  263  269 0
# HA/HD2 P23
1091   3.924   4.295 0 U         5.321e+003 0.00e+000 -   0  219  218 0
# HA3/HA2 G10
1092   3.924   8.376 0 U         3.544e+002 0.00e+000 -   0  219  188 0
# HA3 G10/H I11
1093   3.924   3.924 0 U         2.824e+004 0.00e+000 -   0  219  219 0
# HA3/HA3 G10
1094   3.924   8.438 0 U         6.484e+002 0.00e+000 -   0  219  109 0
# HA3/H G10
1095   4.803   8.713 0 U         7.197e+003 0.00e+000 -   0  185  240 0
# HA C29/H L30
1096   4.803   2.739 0 U         3.114e+003 0.00e+000 -   0  185  187 0
# HA/HB3 C29
1097   4.803   3.044 0 U         5.213e+003 0.00e+000 -   0  185  186 0
# HA/HB2 C29
1098   4.803   9.261 0 U         -6.780e+003 0.00e+000 -   0  185  234 0
# HA C29/H I2
1099   4.803   4.803 0 U         -9.940e+004 0.00e+000 -   0  185  185 0
# HA/HA C29
1100   4.803   8.950 0 U         -2.733e+003 0.00e+000 -   0  185  184 0
# HA/H C29
1101   4.803   8.438 0 U         -1.089e+004 0.00e+000 -   0  185  109 0
# HA C29/H G10
1102   2.325   8.781 0 U         9.351e+001 0.00e+000 -   0  348  311 0
# HB2/H W19
1103   2.325   9.725 0 U         7.383e+001 0.00e+000 -   0  348  352 0
# HB2/HE1 W19
1104   2.325   2.325 0 U         1.815e+005 0.00e+000 -   0  348  348 0
# HB2/HB2 W19
1105   2.325   1.875 0 U         3.212e+002 0.00e+000 -   0  348  358 0
# HB2/HB3 W19
1106   2.325   4.747 0 U         -2.383e+001 0.00e+000 -   0  348  312 0
# HB2/HA W19
1107   3.230   4.982 0 U         1.411e+003 0.00e+000 -   0  247  246 0
# HB2/HA C8
1108   3.230   8.502 0 U         1.405e+003 0.00e+000 -   0  247  245 0
# HB2/H C8
1109   3.230   2.856 0 U         1.369e+004 0.00e+000 -   0  247  248 0
# HB2/HB3 C8
1110   3.230  10.038 0 U         1.535e+002 0.00e+000 -   0  247  289 0
# HB2 C8/H H4
1111   3.230   3.230 0 U         1.067e+005 0.00e+000 -   0  247  247 0
# HB2/HB2 C8
1112   1.406   2.750 0 U         1.434e+002 0.00e+000 -   0  199  198 0
# HG2/HE3 K7
1113   1.406   1.572 0 U         6.634e+003 0.00e+000 -   0  199  202 0
# HG2/HD K7
1114   1.406   2.948 0 U         1.422e+002 0.00e+000 -   0  199  197 0
# HG2/HE2 K7
1115   1.406   1.725 0 U         1.608e+003 0.00e+000 -   0  199  201 0
# HG2/HB2 K7
1116   1.406   8.343 0 U         1.191e+003 0.00e+000 -   0  199  191 0
# HG2/H K7
1117   1.406   7.473 0 U         3.138e+001 0.00e+000 -   0  199  212 0
# HG2/HZ K7
1118   1.406   1.250 0 U         5.950e+003 0.00e+000 -   0  199  200 0
# HG2/HG3 K7
1119   1.406   4.259 0 U         3.793e+002 0.00e+000 -   0  199  229 0
# HG2/HA K7
1120   1.406   1.406 0 U         9.121e+004 0.00e+000 -   0  199  199 0
# HG2/HG2 K7
1121   1.875   8.781 0 U         1.425e+003 0.00e+000 -   0  358  311 0
# HB3/H W19
1122   1.875   9.725 0 U         -6.939e+001 0.00e+000 -   0  358  352 0
# HB3/HE1 W19
1123   1.875   2.325 0 U         3.091e+003 0.00e+000 -   0  358  348 0
# HB3/HB2 W19
1124   1.875   1.875 0 U         -2.594e+006 0.00e+000 -   0  358  358 0
# HB3/HB3 W19
1125   1.875   4.747 0 U         5.060e+002 0.00e+000 -   0  358  312 0
# HB3/HA W19
1126   1.368   0.917 0 U         -2.884e+003 0.00e+000 -   0  252  250 0
# HG12/HD1 I2
1127   1.368   1.900 0 U         1.485e+003 0.00e+000 -   0  252  249 0
# HG12/HB I2
1128   1.368   4.065 0 U         -5.907e+001 0.00e+000 -   0  252  235 0
# HG12/HA I2
1129   1.368   1.276 0 U         1.014e+004 0.00e+000 -   0  252  253 0
# HG12/HG13 I2
1130   1.368   9.261 0 U         -4.648e+001 0.00e+000 -   0  252  234 0
# HG12/H I2
1131   1.368   1.368 0 U         2.094e+005 0.00e+000 -   0  252  252 0
# HG12/HG12 I2
1132   1.368   1.106 0 U         5.148e+002 0.00e+000 -   0  252  251 0
# HG12/HG2 I2
1133   1.576   0.887 0 U         1.736e+003 0.00e+000 -   0  103  105 0
# HB/HD1 L20
1134   1.576   4.695 0 U         1.482e+003 0.00e+000 -   0  103   51 0
# HB/HA L20
1135   1.576   9.429 0 U         1.078e+003 0.00e+000 -   0  103    9 0
# HB/H L20
1136   1.576   1.576 0 U         6.057e+005 0.00e+000 -   0  103  103 0
# HB/HB L20
1137   1.576   1.453 0 U         2.171e+004 0.00e+000 -   0  103  261 0
# HB/HG L20
1138   2.340   8.781 0 U         2.011e+002 0.00e+000 -   0  374  311 0
# HD P18/H W19
1139   2.340   0.886 0 U         4.675e+003 0.00e+000 -   0  374  377 0
# HD/HG3 P18
1140   2.340   3.504 0 U         -6.527e+002 0.00e+000 -   0  374  372 0
# HD/HA P18
1141   2.340   1.062 0 U         1.507e+003 0.00e+000 -   0  374  376 0
# HD/HG2 P18
1142   2.340   1.443 0 U         3.681e+003 0.00e+000 -   0  374  375 0
# HD/HB P18
1143   2.340   2.340 0 U         5.600e+004 0.00e+000 -   0  374  374 0
# HD/HD P18
1144   4.882   8.773 0 U         -2.235e+002 0.00e+000 -   0  369  368 0
# HA/H A3
1145   4.882   1.366 0 U         1.957e+003 0.00e+000 -   0  369  370 0
# HA/HB A3
1146   4.882  10.038 0 U         9.918e+002 0.00e+000 -   0  369  289 0
# HA A3/H H4
1147   4.882   4.882 0 U         2.609e+004 0.00e+000 -   0  369  369 0
# HA/HA A3
1148   1.055   1.436 0 U         -1.560e+004 0.00e+000 -   0  329  328 0
# HG2/HG1 I25
1149   1.055   1.810 0 U         -2.444e+003 0.00e+000 -   0  329  327 0
# HG2/HB I25
1150   1.055   5.364 0 U         2.498e+002 0.00e+000 -   0  329  316 0
# HG2/HA I25
1151   1.055   8.009 0 U         2.773e+002 0.00e+000 -   0  329  315 0
# HG2/H I25
1152   1.055   0.867 0 U         1.604e+004 0.00e+000 -   0  329  330 0
# HG2/HD1 I25
1153   1.055   1.055 0 U         -1.008e+006 0.00e+000 -   0  329  329 0
# HG2/HG2 I25
1154   3.970   2.021 0 U         1.553e+003 0.00e+000 -   0  269  268 0
# HD2/HG P23
1155   3.970   2.243 0 U         5.116e+002 0.00e+000 -   0  269  267 0
# HD2/HB3 P23
1156   3.970   2.587 0 U         1.684e+002 0.00e+000 -   0  269  266 0
# HD2/HB2 P23
1157   3.970   3.662 0 U         1.063e+004 0.00e+000 -   0  269  270 0
# HD2/HD3 P23
1158   3.970   5.142 0 U         3.447e+002 0.00e+000 -   0  269  263 0
# HD2/HA P23
1159   3.970   3.970 0 U         2.711e+002 0.00e+000 -   0  269  269 0
# HD2/HD2 P23
1160   1.453   0.887 0 U         3.949e+004 0.00e+000 -   0  261  105 0
# HG/HD1 L20
1161   1.453   4.695 0 U         1.516e+003 0.00e+000 -   0  261   51 0
# HG/HA L20
1162   1.453   9.429 0 U         1.962e+002 0.00e+000 -   0  261    9 0
# HG/H L20
1163   1.453   1.576 0 U         2.500e+004 0.00e+000 -   0  261  103 0
# HG/HB L20
1164   1.453   1.453 0 U         1.163e+007 0.00e+000 -   0  261  261 0
# HG/HG L20
1165   8.950   2.604 0 U         8.312e+002 0.00e+000 -   0  184   90 0
# H C29/HB3 F28
1166   8.950   5.472 0 U         5.222e+003 0.00e+000 -   0  184   79 0
# H C29/HA F28
1167   8.950   2.739 0 U         9.156e+002 0.00e+000 -   0  184  187 0
# H/HB3 C29
1168   8.950   3.044 0 U         3.303e+003 0.00e+000 -   0  184  186 0
# H/HB2 C29
1169   8.950   4.803 0 U         3.057e+002 0.00e+000 -   0  184  185 0
# H/HA C29
1170   8.950   8.950 0 U         4.739e+004 0.00e+000 -   0  184  184 0
# H/H C29
1171   8.438   4.295 0 U         2.904e+003 0.00e+000 -   0  109  218 0
# H/HA2 G10
1172   8.438   3.924 0 U         1.922e+003 0.00e+000 -   0  109  219 0
# H/HA3 G10
1173   8.438   4.803 0 U         9.659e+002 0.00e+000 -   0  109  185 0
# H G10/HA C29
1174   8.438   8.438 0 U         1.450e+005 0.00e+000 -   0  109  109 0
# H/H G10
1175   1.824   4.557 0 U         6.114e+002 0.00e+000 -   0  242  241 0
# HB/HA L30
1176   1.824   8.713 0 U         6.420e+002 0.00e+000 -   0  242  240 0
# HB/H L30
1177   1.824   1.030 0 U         1.530e+003 0.00e+000 -   0  242  244 0
# HB/HD L30
1178   1.824   1.626 0 U         7.725e+002 0.00e+000 -   0  242  243 0
# HB/HG L30
1179   1.824   1.824 0 U         2.376e+005 0.00e+000 -   0  242  242 0
# HB/HB L30
1180   0.911   8.376 0 U         4.546e+002 0.00e+000 -   0  190  188 0
# HD1/H I11
1181   0.911   4.176 0 U         1.746e+003 0.00e+000 -   0  190  207 0
# HD1/HA I11
1182   0.911   1.148 0 U         -1.140e+003 0.00e+000 -   0  190  205 0
# HD1/HG2 I11
1183   0.911   1.637 0 U         -2.434e+003 0.00e+000 -   0  190  204 0
# HD1/HG1 I11
1184   0.911   0.911 0 U         -6.793e+006 0.00e+000 -   0  190  190 0
# HD1/HD1 I11
1185   0.911   1.865 0 U         3.231e+002 0.00e+000 -   0  190  203 0
# HD1/HB I11
1186   4.747   8.781 0 U         -1.546e+003 0.00e+000 -   0  312  311 0
# HA/H W19
1187   4.747   9.725 0 U         4.618e+003 0.00e+000 -   0  312  352 0
# HA/HE1 W19
1188   4.747   9.429 0 U         -1.630e+003 0.00e+000 -   0  312    9 0
# HA W19/H L20
1189   4.747   2.325 0 U         5.176e+003 0.00e+000 -   0  312  348 0
# HA/HB2 W19
1190   4.747   1.875 0 U         -7.653e+002 0.00e+000 -   0  312  358 0
# HA/HB3 W19
1191   4.747   4.747 0 U         -4.664e+003 0.00e+000 -   0  312  312 0
# HA/HA W19
1192   6.624   3.048 0 U         7.204e+003 0.00e+000 -   0  307  304 0
# HD21/HB3 N13
1193   6.624   3.293 0 U         8.460e+003 0.00e+000 -   0  307  303 0
# HD21/HB2 N13
1194   6.624   6.260 0 U         1.573e+004 0.00e+000 -   0  307  310 0
# HD21/HD22 N13
1195   6.624   3.725 0 U         7.040e+003 0.00e+000 -   0  307  302 0
# HD21/HA N13
1196   6.624   9.629 0 U         8.615e+002 0.00e+000 -   0  307  301 0
# HD21/H N13
1197   6.624   6.624 0 U         1.970e+005 0.00e+000 -   0  307  307 0
# HD21/HD21 N13
1198   1.106   0.917 0 U         -2.548e+002 0.00e+000 -   0  251  250 0
# HG2/HD1 I2
1199   1.106   1.900 0 U         4.168e+003 0.00e+000 -   0  251  249 0
# HG2/HB I2
1200   1.106   4.065 0 U         3.208e+003 0.00e+000 -   0  251  235 0
# HG2/HA I2
1201   1.106   1.276 0 U         3.810e+003 0.00e+000 -   0  251  253 0
# HG2/HG13 I2
1202   1.106   9.261 0 U         2.636e+002 0.00e+000 -   0  251  234 0
# HG2/H I2
1203   1.106   1.368 0 U         -5.099e+002 0.00e+000 -   0  251  252 0
# HG2/HG12 I2
1204   1.106   1.106 0 U         3.419e+005 0.00e+000 -   0  251  251 0
# HG2/HG2 I2
1205   1.865   8.376 0 U         9.502e+002 0.00e+000 -   0  203  188 0
# HB/H I11
1206   1.865   4.176 0 U         1.286e+003 0.00e+000 -   0  203  207 0
# HB/HA I11
1207   1.865   1.148 0 U         1.088e+003 0.00e+000 -   0  203  205 0
# HB/HG2 I11
1208   1.865   1.637 0 U         2.022e+003 0.00e+000 -   0  203  204 0
# HB/HG1 I11
1209   1.865   0.911 0 U         4.749e+003 0.00e+000 -   0  203  190 0
# HB/HD1 I11
1210   1.865   1.865 0 U         -9.724e+006 0.00e+000 -   0  203  203 0
# HB/HB I11



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