REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3o4x_1_A DATA FIRST_RESID 134 DATA SEQUENCE RSAMMYIQEL RSGLRDMHLL SCLESLRVSL NNNPVSWVQT FGAEGLASLL DATA SEQUENCE DILKRLHDEK EXXSGNYDSR NQHEIIRCLK AFMNNKFGIK TMLETEEGIL DATA SEQUENCE LLVRAMDPAV PNMMIDAAKL LSALCILPQP EDMNERVLEA MTERAEMDEV DATA SEQUENCE ERFQPLLDGL KSGTSIALKV GCLQLINALI TPAEELDFRV HIRSELMRLG DATA SEQUENCE LHQVLQELRE IENEDMKVQL CVFDEQGDED FFDLKGRLDD IRMEMDDFGE DATA SEQUENCE VFQIILNTVK DSKAEPHFLS ILQHLLLVRN DYEARPQYYK LIEECVSQIV DATA SEQUENCE LHKNGTDPDF KCRHLQIDI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 134 R HA 0.000 nan 4.340 nan 0.000 0.208 134 R C 0.000 176.437 176.300 0.228 0.000 0.893 134 R CA 0.000 56.245 56.100 0.242 0.000 0.921 134 R CB 0.000 30.549 30.300 0.415 0.000 0.687 135 S N 0.407 116.336 115.700 0.382 0.000 2.554 135 S HA 0.308 4.779 4.470 0.003 0.000 0.226 135 S C 1.410 176.219 174.600 0.348 0.000 0.980 135 S CA 0.260 58.626 58.200 0.276 0.000 0.939 135 S CB 1.271 64.601 63.200 0.217 0.000 0.832 135 S HN 0.485 nan 8.310 nan 0.000 0.486 136 A N 2.820 125.848 122.820 0.348 0.000 1.902 136 A HA 0.004 4.326 4.320 0.003 0.000 0.217 136 A C 2.214 179.942 177.584 0.239 0.000 1.181 136 A CA 1.507 53.650 52.037 0.176 0.000 0.623 136 A CB -0.632 18.087 19.000 -0.468 0.000 0.818 136 A HN 0.491 nan 8.150 nan 0.000 0.443 137 M N -1.173 118.498 119.600 0.118 0.000 2.213 137 M HA -0.061 4.420 4.480 0.003 0.000 0.263 137 M C 2.081 178.444 176.300 0.105 0.000 1.062 137 M CA 1.087 56.440 55.300 0.088 0.000 1.105 137 M CB -1.163 31.459 32.600 0.037 0.000 1.385 137 M HN 0.323 nan 8.290 nan 0.000 0.417 138 M N -0.918 118.733 119.600 0.086 0.000 2.108 138 M HA -0.202 4.279 4.480 0.003 0.000 0.261 138 M C 2.178 178.509 176.300 0.050 0.000 1.066 138 M CA 1.752 57.063 55.300 0.018 0.000 1.107 138 M CB -1.355 31.202 32.600 -0.071 0.000 1.356 138 M HN 0.185 nan 8.290 nan 0.000 0.406 139 Y N 0.337 120.744 120.300 0.180 0.000 2.181 139 Y HA -0.165 4.387 4.550 0.003 0.000 0.288 139 Y C 2.360 178.385 175.900 0.207 0.000 1.146 139 Y CA 1.414 59.642 58.100 0.213 0.000 1.164 139 Y CB -0.858 37.777 38.460 0.292 0.000 0.982 139 Y HN 0.184 nan 8.280 nan 0.000 0.515 140 I N -0.426 120.354 120.570 0.350 0.000 2.226 140 I HA -0.350 3.822 4.170 0.003 0.000 0.245 140 I C 2.522 178.701 176.117 0.102 0.000 1.100 140 I CA 1.645 63.041 61.300 0.159 0.000 1.374 140 I CB -0.490 37.521 38.000 0.019 0.000 1.057 140 I HN 0.250 nan 8.210 nan 0.000 0.413 141 Q N 0.754 120.607 119.800 0.089 0.000 2.224 141 Q HA -0.226 4.116 4.340 0.003 0.000 0.203 141 Q C 2.053 178.090 176.000 0.061 0.000 0.970 141 Q CA 1.377 57.212 55.803 0.054 0.000 0.865 141 Q CB 0.114 28.873 28.738 0.035 0.000 0.922 141 Q HN 0.511 nan 8.270 nan 0.000 0.445 142 E N -0.177 120.078 120.200 0.093 0.000 2.072 142 E HA -0.142 4.209 4.350 0.003 0.000 0.190 142 E C 1.986 178.648 176.600 0.105 0.000 0.982 142 E CA 0.821 57.278 56.400 0.095 0.000 0.803 142 E CB 0.094 29.871 29.700 0.128 0.000 0.755 142 E HN 0.363 nan 8.360 nan 0.000 0.453 143 L N 0.301 121.603 121.223 0.132 0.000 2.072 143 L HA -0.094 4.248 4.340 0.003 0.000 0.205 143 L C 2.332 179.240 176.870 0.064 0.000 1.079 143 L CA 0.868 55.774 54.840 0.110 0.000 0.752 143 L CB -0.260 41.879 42.059 0.133 0.000 0.906 143 L HN -0.014 nan 8.230 nan 0.000 0.436 144 R N -0.021 120.508 120.500 0.049 0.000 2.307 144 R HA -0.018 4.324 4.340 0.003 0.000 0.199 144 R C 2.299 178.613 176.300 0.023 0.000 1.000 144 R CA 1.061 57.176 56.100 0.026 0.000 1.023 144 R CB -0.202 30.105 30.300 0.012 0.000 0.908 144 R HN 0.453 nan 8.270 nan 0.000 0.473 145 S N -0.204 115.514 115.700 0.030 0.000 2.496 145 S HA 0.036 4.508 4.470 0.003 0.000 0.224 145 S C 1.187 175.797 174.600 0.017 0.000 0.996 145 S CA 0.497 58.709 58.200 0.020 0.000 0.927 145 S CB 0.241 63.452 63.200 0.019 0.000 0.774 145 S HN 0.423 nan 8.310 nan 0.000 0.524 146 G N 1.351 110.167 108.800 0.025 0.000 2.545 146 G HA2 -0.165 3.797 3.960 0.003 0.000 0.279 146 G HA3 -0.165 3.797 3.960 0.003 0.000 0.279 146 G C -0.322 174.593 174.900 0.025 0.000 1.131 146 G CA -0.013 45.102 45.100 0.024 0.000 1.100 146 G HN 0.519 nan 8.290 nan 0.000 0.525 147 L N -0.588 120.660 121.223 0.041 0.000 2.466 147 L HA 0.715 5.056 4.340 0.003 0.000 0.257 147 L C 1.280 178.195 176.870 0.074 0.000 1.189 147 L CA -0.401 54.472 54.840 0.054 0.000 0.813 147 L CB 0.775 42.885 42.059 0.085 0.000 1.118 147 L HN 0.446 nan 8.230 nan 0.000 0.471 148 R N -0.305 120.262 120.500 0.111 0.000 2.885 148 R HA 0.299 4.641 4.340 0.003 0.000 0.260 148 R C -0.620 175.765 176.300 0.143 0.000 1.107 148 R CA -0.864 55.303 56.100 0.112 0.000 0.978 148 R CB 1.202 31.557 30.300 0.092 0.000 1.227 148 R HN 0.679 nan 8.270 nan 0.000 0.473 149 D N 0.225 120.685 120.400 0.099 0.000 3.793 149 D HA -0.295 4.347 4.640 0.003 0.000 0.154 149 D C 1.226 177.541 176.300 0.026 0.000 0.841 149 D CA 1.976 56.017 54.000 0.067 0.000 0.960 149 D CB -0.431 40.401 40.800 0.054 0.000 0.443 149 D HN 0.412 nan 8.370 nan 0.000 0.401 150 M N -0.284 119.278 119.600 -0.063 0.000 2.558 150 M HA 0.040 4.521 4.480 0.003 0.000 0.255 150 M C 1.932 178.147 176.300 -0.143 0.000 1.113 150 M CA 1.264 56.493 55.300 -0.119 0.000 1.097 150 M CB -1.287 31.207 32.600 -0.177 0.000 1.426 150 M HN 0.332 nan 8.290 nan 0.000 0.488 151 H N 0.229 119.314 119.070 0.024 0.000 2.307 151 H HA -0.070 4.488 4.556 0.003 0.000 0.303 151 H C 1.965 177.316 175.328 0.039 0.000 1.073 151 H CA 1.370 57.435 56.048 0.029 0.000 1.338 151 H CB -0.153 29.625 29.762 0.026 0.000 1.389 151 H HN 0.192 nan 8.280 nan 0.000 0.503 152 L N 0.541 121.861 121.223 0.162 0.000 2.127 152 L HA -0.126 4.215 4.340 0.003 0.000 0.211 152 L C 1.990 178.907 176.870 0.079 0.000 1.089 152 L CA 1.216 56.122 54.840 0.109 0.000 0.757 152 L CB -0.574 41.538 42.059 0.088 0.000 0.899 152 L HN 0.256 nan 8.230 nan 0.000 0.434 153 L N -1.313 119.943 121.223 0.055 0.000 2.044 153 L HA -0.104 4.238 4.340 0.003 0.000 0.205 153 L C 2.613 179.504 176.870 0.034 0.000 1.075 153 L CA 2.026 56.886 54.840 0.033 0.000 0.747 153 L CB -1.057 41.011 42.059 0.016 0.000 0.903 153 L HN 0.360 nan 8.230 nan 0.000 0.435 154 S N -1.739 113.982 115.700 0.036 0.000 2.382 154 S HA -0.242 4.229 4.470 0.003 0.000 0.228 154 S C 2.290 176.936 174.600 0.075 0.000 1.027 154 S CA 1.361 59.585 58.200 0.041 0.000 0.991 154 S CB -0.738 62.483 63.200 0.035 0.000 0.823 154 S HN 0.747 nan 8.310 nan 0.000 0.469 155 C N 1.023 120.387 119.300 0.107 0.000 2.462 155 C HA 0.104 4.565 4.460 0.003 0.000 0.278 155 C C 2.433 177.514 174.990 0.151 0.000 1.253 155 C CA 0.655 59.772 59.018 0.165 0.000 1.713 155 C CB -1.588 26.259 27.740 0.179 0.000 2.049 155 C HN 0.642 nan 8.230 nan 0.000 0.477 156 L N 0.620 121.893 121.223 0.084 0.000 2.131 156 L HA -0.135 4.207 4.340 0.003 0.000 0.210 156 L C 2.686 179.546 176.870 -0.017 0.000 1.092 156 L CA 1.938 56.791 54.840 0.021 0.000 0.759 156 L CB -0.746 41.324 42.059 0.017 0.000 0.903 156 L HN 0.522 nan 8.230 nan 0.000 0.435 157 E N -0.012 120.191 120.200 0.006 0.000 2.047 157 E HA -0.203 4.149 4.350 0.003 0.000 0.191 157 E C 2.251 178.844 176.600 -0.012 0.000 0.987 157 E CA 1.502 57.896 56.400 -0.011 0.000 0.799 157 E CB 0.105 29.806 29.700 0.001 0.000 0.752 157 E HN 0.489 nan 8.360 nan 0.000 0.449 158 S N 0.255 115.976 115.700 0.035 0.000 2.481 158 S HA -0.109 4.363 4.470 0.003 0.000 0.231 158 S C 1.923 176.532 174.600 0.015 0.000 0.996 158 S CA 0.511 58.749 58.200 0.063 0.000 0.942 158 S CB -0.062 63.224 63.200 0.144 0.000 0.768 158 S HN 0.256 nan 8.310 nan 0.000 0.520 159 L N 1.847 122.997 121.223 -0.123 0.000 2.131 159 L HA 0.254 4.596 4.340 0.003 0.000 0.206 159 L C 2.585 179.258 176.870 -0.328 0.000 1.087 159 L CA 1.404 55.919 54.840 -0.542 0.000 0.767 159 L CB -0.657 41.029 42.059 -0.622 0.000 0.917 159 L HN 0.244 nan 8.230 nan 0.000 0.441 160 R N -0.799 119.593 120.500 -0.179 0.000 2.081 160 R HA -0.116 4.226 4.340 0.003 0.000 0.235 160 R C 2.011 178.244 176.300 -0.113 0.000 1.131 160 R CA 1.810 57.837 56.100 -0.122 0.000 0.960 160 R CB -0.271 29.977 30.300 -0.087 0.000 0.856 160 R HN 0.366 nan 8.270 nan 0.000 0.436 161 V N 0.382 120.233 119.914 -0.106 0.000 2.261 161 V HA -0.250 3.872 4.120 0.003 0.000 0.246 161 V C 2.320 178.318 176.094 -0.160 0.000 1.047 161 V CA 2.175 64.414 62.300 -0.101 0.000 1.015 161 V CB -0.562 31.220 31.823 -0.068 0.000 0.642 161 V HN 0.362 nan 8.190 nan 0.000 0.446 162 S N 0.014 115.580 115.700 -0.223 0.000 2.365 162 S HA -0.187 4.284 4.470 0.003 0.000 0.225 162 S C 1.918 176.251 174.600 -0.443 0.000 1.039 162 S CA 1.759 59.696 58.200 -0.439 0.000 1.033 162 S CB -0.461 62.427 63.200 -0.520 0.000 0.887 162 S HN 0.444 nan 8.310 nan 0.000 0.447 163 L N 1.518 122.617 121.223 -0.206 0.000 2.046 163 L HA -0.116 4.225 4.340 0.003 0.000 0.208 163 L C 2.043 178.906 176.870 -0.012 0.000 1.077 163 L CA 0.956 55.799 54.840 0.005 0.000 0.747 163 L CB -0.473 41.597 42.059 0.019 0.000 0.896 163 L HN 0.263 nan 8.230 nan 0.000 0.432 164 N N -0.452 118.212 118.700 -0.060 0.000 2.494 164 N HA -0.071 4.671 4.740 0.003 0.000 0.182 164 N C 1.076 176.550 175.510 -0.061 0.000 1.076 164 N CA 0.665 53.689 53.050 -0.043 0.000 0.908 164 N CB 0.020 38.481 38.487 -0.044 0.000 0.967 164 N HN 0.373 nan 8.380 nan 0.000 0.449 165 N N -0.304 118.330 118.700 -0.109 0.000 2.297 165 N HA 0.073 4.815 4.740 0.003 0.000 0.208 165 N C -0.105 175.322 175.510 -0.138 0.000 1.176 165 N CA -0.074 52.907 53.050 -0.115 0.000 0.882 165 N CB 0.157 38.569 38.487 -0.125 0.000 1.134 165 N HN 0.078 nan 8.380 nan 0.000 0.489 166 N N 2.178 120.751 118.700 -0.211 0.000 2.354 166 N HA 0.211 4.953 4.740 0.003 0.000 0.246 166 N C -2.099 173.395 175.510 -0.026 0.000 1.285 166 N CA -0.638 52.291 53.050 -0.202 0.000 0.925 166 N CB -0.036 38.164 38.487 -0.478 0.000 1.174 166 N HN 0.109 nan 8.380 nan 0.000 0.478 167 P HA 0.050 nan 4.420 nan 0.000 0.274 167 P C 0.825 178.197 177.300 0.120 0.000 1.260 167 P CA -0.298 62.842 63.100 0.068 0.000 0.793 167 P CB 0.609 32.351 31.700 0.070 0.000 1.048 168 V N -0.367 119.593 119.914 0.077 0.000 2.407 168 V HA -0.218 3.904 4.120 0.003 0.000 0.248 168 V C 2.861 178.992 176.094 0.061 0.000 1.055 168 V CA 2.333 64.672 62.300 0.066 0.000 1.049 168 V CB -1.613 30.227 31.823 0.028 0.000 0.662 168 V HN 0.731 nan 8.190 nan 0.000 0.455 169 S N -0.649 115.084 115.700 0.055 0.000 2.381 169 S HA -0.358 4.114 4.470 0.003 0.000 0.230 169 S C 1.654 176.307 174.600 0.089 0.000 1.052 169 S CA 2.622 60.846 58.200 0.040 0.000 1.068 169 S CB -0.606 62.631 63.200 0.061 0.000 0.918 169 S HN 0.774 nan 8.310 nan 0.000 0.448 170 W N 1.211 122.511 121.300 0.001 0.000 2.402 170 W HA -0.018 4.644 4.660 0.003 0.000 0.286 170 W C 2.085 178.655 176.519 0.085 0.000 1.221 170 W CA 1.170 58.540 57.345 0.041 0.000 1.257 170 W CB -0.400 29.084 29.460 0.040 0.000 1.120 170 W HN 0.136 nan 8.180 nan 0.000 0.551 171 V N 0.576 120.639 119.914 0.249 0.000 2.427 171 V HA -0.322 3.800 4.120 0.003 0.000 0.248 171 V C 2.161 178.342 176.094 0.146 0.000 1.051 171 V CA 2.221 64.646 62.300 0.207 0.000 1.048 171 V CB -0.801 31.127 31.823 0.175 0.000 0.666 171 V HN 0.236 nan 8.190 nan 0.000 0.456 172 Q N 0.011 119.772 119.800 -0.065 0.000 2.224 172 Q HA -0.165 4.177 4.340 0.003 0.000 0.203 172 Q C 2.277 178.193 176.000 -0.139 0.000 0.970 172 Q CA 1.931 57.536 55.803 -0.330 0.000 0.865 172 Q CB -0.290 28.050 28.738 -0.663 0.000 0.922 172 Q HN 0.868 nan 8.270 nan 0.000 0.445 173 T N -1.814 112.660 114.554 -0.133 0.000 2.978 173 T HA -0.078 4.273 4.350 0.003 0.000 0.262 173 T C 1.518 176.164 174.700 -0.088 0.000 1.063 173 T CA 0.317 62.336 62.100 -0.136 0.000 1.140 173 T CB -0.365 68.387 68.868 -0.194 0.000 0.886 173 T HN 0.199 nan 8.240 nan 0.000 0.470 174 F N 3.166 122.945 119.950 -0.285 0.000 2.075 174 F HA 0.238 4.766 4.527 0.003 0.000 0.297 174 F C 1.715 177.546 175.800 0.052 0.000 1.113 174 F CA 1.063 58.961 58.000 -0.171 0.000 1.218 174 F CB -0.998 37.858 39.000 -0.240 0.000 0.984 174 F HN 0.545 nan 8.300 nan 0.000 0.472 175 G N -0.001 109.012 108.800 0.355 0.000 2.591 175 G HA2 -0.326 3.636 3.960 0.003 0.000 0.278 175 G HA3 -0.326 3.636 3.960 0.003 0.000 0.278 175 G C 1.063 176.090 174.900 0.211 0.000 1.293 175 G CA 0.652 46.014 45.100 0.437 0.000 0.930 175 G HN 1.077 nan 8.290 nan 0.000 0.562 176 A N -1.209 121.722 122.820 0.184 0.000 1.940 176 A HA -0.027 4.294 4.320 0.003 0.000 0.219 176 A C 2.191 179.710 177.584 -0.108 0.000 1.176 176 A CA 2.465 54.522 52.037 0.033 0.000 0.631 176 A CB -0.568 18.463 19.000 0.053 0.000 0.814 176 A HN 0.828 nan 8.150 nan 0.000 0.446 177 E N -0.786 119.331 120.200 -0.137 0.000 2.023 177 E HA -0.146 4.206 4.350 0.003 0.000 0.196 177 E C 2.208 178.581 176.600 -0.377 0.000 1.003 177 E CA 0.992 57.270 56.400 -0.203 0.000 0.809 177 E CB -0.458 29.140 29.700 -0.169 0.000 0.755 177 E HN 0.596 nan 8.360 nan 0.000 0.449 178 G N 1.320 109.687 108.800 -0.722 0.000 2.402 178 G HA2 -0.236 3.725 3.960 0.003 0.000 0.216 178 G HA3 -0.236 3.725 3.960 0.003 0.000 0.216 178 G C 1.589 175.883 174.900 -1.010 0.000 1.162 178 G CA 0.532 44.755 45.100 -1.461 0.000 0.777 178 G HN 0.129 nan 8.290 nan 0.000 0.539 179 L N 1.350 122.131 121.223 -0.738 0.000 2.083 179 L HA 0.145 4.486 4.340 0.003 0.000 0.209 179 L C 3.035 179.735 176.870 -0.284 0.000 1.083 179 L CA 2.101 56.636 54.840 -0.509 0.000 0.752 179 L CB -0.585 41.093 42.059 -0.635 0.000 0.899 179 L HN 0.221 nan 8.230 nan 0.000 0.433 180 A N -0.809 121.867 122.820 -0.239 0.000 1.908 180 A HA -0.247 4.075 4.320 0.003 0.000 0.218 180 A C 2.514 180.032 177.584 -0.111 0.000 1.181 180 A CA 2.241 54.193 52.037 -0.142 0.000 0.627 180 A CB -1.132 17.797 19.000 -0.118 0.000 0.818 180 A HN 0.683 nan 8.150 nan 0.000 0.445 181 S N -0.113 115.507 115.700 -0.133 0.000 2.371 181 S HA -0.057 4.415 4.470 0.003 0.000 0.224 181 S C 1.942 176.523 174.600 -0.031 0.000 1.029 181 S CA 1.194 59.352 58.200 -0.070 0.000 0.978 181 S CB -0.806 62.356 63.200 -0.063 0.000 0.833 181 S HN 0.436 nan 8.310 nan 0.000 0.466 182 L N 0.936 122.139 121.223 -0.032 0.000 2.021 182 L HA -0.137 4.205 4.340 0.003 0.000 0.215 182 L C 2.673 179.538 176.870 -0.008 0.000 1.074 182 L CA 1.645 56.487 54.840 0.003 0.000 0.760 182 L CB -0.690 41.368 42.059 -0.001 0.000 0.889 182 L HN 0.369 nan 8.230 nan 0.000 0.433 183 L N -1.176 120.027 121.223 -0.033 0.000 2.156 183 L HA -0.182 4.160 4.340 0.003 0.000 0.208 183 L C 2.202 179.076 176.870 0.007 0.000 1.095 183 L CA 0.809 55.643 54.840 -0.010 0.000 0.770 183 L CB -0.634 41.408 42.059 -0.029 0.000 0.914 183 L HN 0.286 nan 8.230 nan 0.000 0.439 184 D N 0.498 120.894 120.400 -0.006 0.000 2.097 184 D HA -0.154 4.488 4.640 0.003 0.000 0.195 184 D C 2.280 178.590 176.300 0.017 0.000 0.989 184 D CA 1.122 55.124 54.000 0.003 0.000 0.827 184 D CB 0.114 40.910 40.800 -0.008 0.000 0.966 184 D HN 0.129 nan 8.370 nan 0.000 0.456 185 I N 0.816 121.396 120.570 0.017 0.000 2.208 185 I HA -0.228 3.943 4.170 0.003 0.000 0.245 185 I C 2.569 178.699 176.117 0.022 0.000 1.097 185 I CA 0.684 61.997 61.300 0.023 0.000 1.363 185 I CB -1.096 36.920 38.000 0.028 0.000 1.051 185 I HN 0.064 nan 8.210 nan 0.000 0.413 186 L N 0.801 122.043 121.223 0.032 0.000 2.056 186 L HA -0.155 4.187 4.340 0.003 0.000 0.207 186 L C 2.532 179.467 176.870 0.108 0.000 1.078 186 L CA 1.798 56.667 54.840 0.047 0.000 0.749 186 L CB -0.608 41.506 42.059 0.092 0.000 0.901 186 L HN 0.083 nan 8.230 nan 0.000 0.433 187 K N -0.479 119.983 120.400 0.103 0.000 2.148 187 K HA -0.200 4.121 4.320 0.003 0.000 0.204 187 K C 2.338 178.987 176.600 0.082 0.000 1.050 187 K CA 1.157 57.508 56.287 0.106 0.000 0.942 187 K CB -0.033 32.500 32.500 0.054 0.000 0.724 187 K HN 0.308 nan 8.250 nan 0.000 0.446 188 R N 0.532 121.062 120.500 0.050 0.000 2.062 188 R HA -0.056 4.285 4.340 0.003 0.000 0.231 188 R C 2.479 178.797 176.300 0.029 0.000 1.136 188 R CA 1.078 57.198 56.100 0.034 0.000 0.948 188 R CB -0.250 30.064 30.300 0.024 0.000 0.845 188 R HN 0.109 nan 8.270 nan 0.000 0.430 189 L N -0.245 120.981 121.223 0.006 0.000 2.046 189 L HA -0.221 4.121 4.340 0.003 0.000 0.208 189 L C 2.625 179.465 176.870 -0.050 0.000 1.077 189 L CA 1.187 56.002 54.840 -0.041 0.000 0.747 189 L CB -0.737 41.265 42.059 -0.094 0.000 0.896 189 L HN 0.359 nan 8.230 nan 0.000 0.432 190 H N -0.018 119.057 119.070 0.008 0.000 2.422 190 H HA -0.089 4.469 4.556 0.003 0.000 0.298 190 H C 0.264 175.592 175.328 -0.000 0.000 1.098 190 H CA 0.879 56.930 56.048 0.004 0.000 1.315 190 H CB -0.239 29.526 29.762 0.005 0.000 1.382 190 H HN 0.288 nan 8.280 nan 0.000 0.523 191 D N 2.107 122.576 120.400 0.115 0.000 2.489 191 D HA 0.061 4.703 4.640 0.003 0.000 0.237 191 D C 0.228 176.549 176.300 0.035 0.000 1.212 191 D CA 0.300 54.336 54.000 0.061 0.000 1.058 191 D CB 0.012 40.838 40.800 0.044 0.000 1.098 191 D HN 0.328 nan 8.370 nan 0.000 0.509 192 E N 2.167 122.386 120.200 0.031 0.000 2.155 192 E HA 0.294 4.646 4.350 0.003 0.000 0.264 192 E C -1.017 175.585 176.600 0.003 0.000 0.886 192 E CA -0.724 55.681 56.400 0.008 0.000 0.752 192 E CB 0.695 30.392 29.700 -0.005 0.000 1.133 192 E HN -0.030 nan 8.360 nan 0.000 0.414 193 K N 3.958 124.357 120.400 -0.003 0.000 2.443 193 K HA 0.299 4.621 4.320 0.003 0.000 0.252 193 K C -0.368 176.225 176.600 -0.012 0.000 0.933 193 K CA -1.066 55.218 56.287 -0.005 0.000 0.792 193 K CB 1.664 34.164 32.500 0.000 0.000 1.185 193 K HN 0.527 nan 8.250 nan 0.000 0.425 198 G N 3.392 112.102 108.800 -0.150 0.000 2.846 198 G HA2 -0.161 3.801 3.960 0.003 0.000 0.660 198 G HA3 -0.161 3.801 3.960 0.003 0.000 0.660 198 G C -0.736 173.943 174.900 -0.367 0.000 1.464 198 G CA -0.450 44.536 45.100 -0.191 0.000 0.891 198 G HN 1.028 nan 8.290 nan 0.000 0.552 199 N N 0.014 118.528 118.700 -0.309 0.000 2.456 199 N HA 0.424 5.166 4.740 0.003 0.000 0.288 199 N C 0.737 176.042 175.510 -0.342 0.000 1.059 199 N CA -0.670 52.145 53.050 -0.392 0.000 0.946 199 N CB 0.930 39.310 38.487 -0.178 0.000 1.150 199 N HN 0.567 nan 8.380 nan 0.000 0.479 200 Y N 0.090 120.388 120.300 -0.004 0.000 2.509 200 Y HA 0.044 4.596 4.550 0.003 0.000 0.293 200 Y C 0.641 176.539 175.900 -0.003 0.000 1.133 200 Y CA 0.111 58.209 58.100 -0.003 0.000 1.283 200 Y CB -0.201 38.257 38.460 -0.003 0.000 1.001 200 Y HN 0.466 nan 8.280 nan 0.000 0.555 201 D N -0.344 120.113 120.400 0.095 0.000 2.368 201 D HA -0.093 4.548 4.640 0.003 0.000 0.250 201 D C 1.872 178.178 176.300 0.011 0.000 1.142 201 D CA 0.876 54.907 54.000 0.052 0.000 0.925 201 D CB -0.249 40.568 40.800 0.028 0.000 0.896 201 D HN 0.366 nan 8.370 nan 0.000 0.525 202 S N -0.725 114.982 115.700 0.011 0.000 2.461 202 S HA -0.057 4.414 4.470 0.003 0.000 0.228 202 S C 1.903 176.537 174.600 0.056 0.000 1.005 202 S CA 0.112 58.315 58.200 0.004 0.000 0.942 202 S CB 0.125 63.317 63.200 -0.013 0.000 0.776 202 S HN 0.121 nan 8.310 nan 0.000 0.514 203 R N 1.394 121.939 120.500 0.075 0.000 2.081 203 R HA 0.045 4.387 4.340 0.003 0.000 0.235 203 R C 2.064 178.407 176.300 0.072 0.000 1.131 203 R CA 1.567 57.723 56.100 0.093 0.000 0.960 203 R CB -0.322 30.025 30.300 0.079 0.000 0.856 203 R HN 0.396 nan 8.270 nan 0.000 0.436 204 N N 0.512 119.241 118.700 0.048 0.000 2.120 204 N HA -0.166 4.576 4.740 0.003 0.000 0.188 204 N C 1.654 177.173 175.510 0.015 0.000 1.024 204 N CA 1.307 54.374 53.050 0.028 0.000 0.852 204 N CB -0.076 38.425 38.487 0.023 0.000 1.003 204 N HN 0.339 nan 8.380 nan 0.000 0.424 205 Q N -0.538 119.264 119.800 0.003 0.000 2.016 205 Q HA -0.119 4.223 4.340 0.003 0.000 0.200 205 Q C 1.942 177.978 176.000 0.060 0.000 0.978 205 Q CA 1.047 56.834 55.803 -0.027 0.000 0.833 205 Q CB -0.282 28.388 28.738 -0.112 0.000 0.895 205 Q HN 0.609 nan 8.270 nan 0.000 0.427 206 H N 0.105 119.162 119.070 -0.021 0.000 2.387 206 H HA -0.159 4.398 4.556 0.003 0.000 0.299 206 H C 1.856 177.187 175.328 0.005 0.000 1.099 206 H CA 1.261 57.309 56.048 -0.000 0.000 1.315 206 H CB 0.475 30.239 29.762 0.004 0.000 1.380 206 H HN 0.147 nan 8.280 nan 0.000 0.513 207 E N 0.731 120.902 120.200 -0.048 0.000 2.150 207 E HA -0.089 4.263 4.350 0.003 0.000 0.193 207 E C 2.283 178.842 176.600 -0.068 0.000 0.985 207 E CA 0.736 57.071 56.400 -0.108 0.000 0.814 207 E CB -0.150 29.520 29.700 -0.050 0.000 0.752 207 E HN 0.559 nan 8.360 nan 0.000 0.466 208 I N 0.141 120.698 120.570 -0.022 0.000 2.202 208 I HA -0.246 3.926 4.170 0.003 0.000 0.242 208 I C 1.796 177.914 176.117 0.002 0.000 1.091 208 I CA 0.513 61.810 61.300 -0.006 0.000 1.368 208 I CB -0.236 37.770 38.000 0.011 0.000 1.058 208 I HN 0.171 nan 8.210 nan 0.000 0.410 209 I N 0.839 121.422 120.570 0.023 0.000 2.194 209 I HA -0.317 3.854 4.170 0.003 0.000 0.246 209 I C 2.618 178.740 176.117 0.008 0.000 1.093 209 I CA 1.732 63.061 61.300 0.048 0.000 1.355 209 I CB -1.331 36.742 38.000 0.121 0.000 1.046 209 I HN 0.307 nan 8.210 nan 0.000 0.413 210 R N -0.286 120.170 120.500 -0.072 0.000 2.075 210 R HA -0.138 4.204 4.340 0.003 0.000 0.232 210 R C 2.508 178.788 176.300 -0.034 0.000 1.126 210 R CA 1.626 57.672 56.100 -0.090 0.000 0.963 210 R CB -0.518 29.670 30.300 -0.186 0.000 0.858 210 R HN 0.364 nan 8.270 nan 0.000 0.435 211 C N 0.877 120.158 119.300 -0.031 0.000 2.432 211 C HA -0.085 4.377 4.460 0.003 0.000 0.277 211 C C 2.628 177.659 174.990 0.067 0.000 1.249 211 C CA 0.584 59.596 59.018 -0.009 0.000 1.725 211 C CB -0.943 26.772 27.740 -0.041 0.000 2.028 211 C HN 0.439 nan 8.230 nan 0.000 0.477 212 L N 1.001 122.263 121.223 0.064 0.000 2.081 212 L HA -0.227 4.115 4.340 0.003 0.000 0.212 212 L C 2.791 179.756 176.870 0.158 0.000 1.080 212 L CA 1.636 56.548 54.840 0.120 0.000 0.754 212 L CB -0.691 41.414 42.059 0.077 0.000 0.893 212 L HN 0.368 nan 8.230 nan 0.000 0.433 213 K N 0.471 120.929 120.400 0.096 0.000 2.057 213 K HA -0.161 4.161 4.320 0.003 0.000 0.206 213 K C 2.059 178.712 176.600 0.088 0.000 1.050 213 K CA 1.586 57.922 56.287 0.081 0.000 0.935 213 K CB -0.084 32.444 32.500 0.048 0.000 0.715 213 K HN 0.288 nan 8.250 nan 0.000 0.439 214 A N 0.677 123.550 122.820 0.088 0.000 1.873 214 A HA -0.141 4.181 4.320 0.003 0.000 0.215 214 A C 2.096 179.760 177.584 0.132 0.000 1.186 214 A CA 1.200 53.285 52.037 0.080 0.000 0.616 214 A CB -0.850 18.178 19.000 0.048 0.000 0.823 214 A HN 0.422 nan 8.150 nan 0.000 0.442 215 F N 0.233 120.207 119.950 0.040 0.000 2.120 215 F HA -0.146 4.383 4.527 0.003 0.000 0.300 215 F C 2.057 177.906 175.800 0.082 0.000 1.095 215 F CA 2.007 60.058 58.000 0.085 0.000 1.249 215 F CB -0.147 38.916 39.000 0.105 0.000 0.995 215 F HN 0.134 nan 8.300 nan 0.000 0.480 216 M N -0.169 119.513 119.600 0.137 0.000 2.563 216 M HA -0.007 4.475 4.480 0.003 0.000 0.231 216 M C 0.987 177.290 176.300 0.006 0.000 1.136 216 M CA 0.129 55.448 55.300 0.031 0.000 1.026 216 M CB -0.349 32.315 32.600 0.105 0.000 1.597 216 M HN 0.042 nan 8.290 nan 0.000 0.495 217 N N 2.552 121.259 118.700 0.013 0.000 2.501 217 N HA -0.031 4.710 4.740 0.003 0.000 0.195 217 N C -0.879 174.631 175.510 -0.000 0.000 1.213 217 N CA 0.212 53.270 53.050 0.012 0.000 0.864 217 N CB -0.099 38.401 38.487 0.022 0.000 0.999 217 N HN 0.524 nan 8.380 nan 0.000 0.454 218 N N -2.397 116.290 118.700 -0.021 0.000 2.396 218 N HA 0.221 4.963 4.740 0.003 0.000 0.275 218 N C 0.022 175.525 175.510 -0.011 0.000 1.218 218 N CA -0.824 52.222 53.050 -0.007 0.000 0.812 218 N CB 1.164 39.654 38.487 0.005 0.000 1.592 218 N HN -0.310 nan 8.380 nan 0.000 0.480 219 K N -0.318 120.094 120.400 0.019 0.000 2.218 219 K HA -0.172 4.149 4.320 0.003 0.000 0.205 219 K C 0.809 177.432 176.600 0.039 0.000 1.046 219 K CA 1.412 57.714 56.287 0.025 0.000 0.933 219 K CB -0.348 32.175 32.500 0.038 0.000 0.728 219 K HN 0.540 nan 8.250 nan 0.000 0.454 220 F N 0.980 120.873 119.950 -0.094 0.000 2.098 220 F HA -0.049 4.480 4.527 0.003 0.000 0.294 220 F C 2.199 177.897 175.800 -0.170 0.000 1.107 220 F CA 1.681 59.614 58.000 -0.111 0.000 1.234 220 F CB -0.859 38.070 39.000 -0.118 0.000 1.002 220 F HN -0.024 nan 8.300 nan 0.000 0.472 221 G N 1.315 109.870 108.800 -0.408 0.000 2.505 221 G HA2 -0.286 3.675 3.960 0.003 0.000 0.220 221 G HA3 -0.286 3.675 3.960 0.003 0.000 0.220 221 G C 1.844 176.572 174.900 -0.286 0.000 1.145 221 G CA 1.490 46.154 45.100 -0.727 0.000 0.761 221 G HN 0.490 nan 8.290 nan 0.000 0.571 222 I N 0.014 120.486 120.570 -0.163 0.000 2.113 222 I HA -0.146 4.026 4.170 0.003 0.000 0.238 222 I C 2.794 178.857 176.117 -0.090 0.000 1.070 222 I CA 1.284 62.543 61.300 -0.067 0.000 1.332 222 I CB -0.291 37.688 38.000 -0.034 0.000 1.044 222 I HN 0.046 nan 8.210 nan 0.000 0.402 223 K N 0.659 120.980 120.400 -0.132 0.000 2.211 223 K HA -0.149 4.173 4.320 0.003 0.000 0.204 223 K C 1.976 178.472 176.600 -0.174 0.000 1.047 223 K CA 1.660 57.874 56.287 -0.120 0.000 0.935 223 K CB -0.282 32.165 32.500 -0.089 0.000 0.728 223 K HN 0.361 nan 8.250 nan 0.000 0.452 224 T N 0.839 115.199 114.554 -0.323 0.000 2.896 224 T HA -0.113 4.238 4.350 0.003 0.000 0.263 224 T C 1.748 176.408 174.700 -0.067 0.000 1.050 224 T CA 1.270 63.190 62.100 -0.300 0.000 1.140 224 T CB -0.046 68.470 68.868 -0.586 0.000 0.877 224 T HN 0.248 nan 8.240 nan 0.000 0.457 225 M N 1.102 120.708 119.600 0.009 0.000 2.156 225 M HA 0.172 4.654 4.480 0.003 0.000 0.264 225 M C 1.699 178.004 176.300 0.009 0.000 1.067 225 M CA 1.492 56.824 55.300 0.053 0.000 1.131 225 M CB -0.539 32.127 32.600 0.111 0.000 1.368 225 M HN 0.090 nan 8.290 nan 0.000 0.416 226 L N 0.058 121.277 121.223 -0.008 0.000 2.450 226 L HA -0.144 4.198 4.340 0.003 0.000 0.224 226 L C 1.696 178.558 176.870 -0.014 0.000 1.149 226 L CA 1.019 55.854 54.840 -0.009 0.000 0.816 226 L CB -0.681 41.370 42.059 -0.013 0.000 0.932 226 L HN 0.450 nan 8.230 nan 0.000 0.449 227 E N -0.868 119.319 120.200 -0.022 0.000 2.400 227 E HA -0.017 4.335 4.350 0.003 0.000 0.195 227 E C 0.870 177.460 176.600 -0.017 0.000 1.012 227 E CA 0.275 56.663 56.400 -0.021 0.000 0.875 227 E CB 0.275 29.958 29.700 -0.028 0.000 0.859 227 E HN 0.450 nan 8.360 nan 0.000 0.498 228 T N -0.961 113.583 114.554 -0.017 0.000 2.918 228 T HA 0.058 4.410 4.350 0.003 0.000 0.302 228 T C 0.923 175.615 174.700 -0.014 0.000 1.045 228 T CA -0.403 61.686 62.100 -0.018 0.000 1.114 228 T CB 1.789 70.643 68.868 -0.023 0.000 0.965 228 T HN -0.029 nan 8.240 nan 0.000 0.540 229 E N 0.575 120.766 120.200 -0.015 0.000 2.274 229 E HA -0.098 4.254 4.350 0.003 0.000 0.194 229 E C 1.027 177.619 176.600 -0.013 0.000 0.996 229 E CA 0.793 57.185 56.400 -0.013 0.000 0.840 229 E CB 0.205 29.898 29.700 -0.013 0.000 0.772 229 E HN 0.831 nan 8.360 nan 0.000 0.491 230 E N -1.486 118.705 120.200 -0.014 0.000 2.676 230 E HA 0.107 4.458 4.350 0.003 0.000 0.222 230 E C 1.284 177.877 176.600 -0.012 0.000 0.968 230 E CA 0.098 56.489 56.400 -0.015 0.000 1.090 230 E CB 1.187 30.878 29.700 -0.015 0.000 1.066 230 E HN 0.200 nan 8.360 nan 0.000 0.496 231 G N 1.765 110.560 108.800 -0.008 0.000 2.433 231 G HA2 -0.215 3.747 3.960 0.003 0.000 0.216 231 G HA3 -0.215 3.747 3.960 0.003 0.000 0.216 231 G C 1.521 176.426 174.900 0.009 0.000 1.186 231 G CA 0.539 45.640 45.100 0.001 0.000 0.779 231 G HN 0.054 nan 8.290 nan 0.000 0.543 232 I N 0.335 120.909 120.570 0.007 0.000 2.315 232 I HA -0.035 4.136 4.170 0.003 0.000 0.248 232 I C 2.463 178.580 176.117 0.001 0.000 1.117 232 I CA 0.465 61.772 61.300 0.012 0.000 1.404 232 I CB -0.273 37.735 38.000 0.014 0.000 1.071 232 I HN 0.180 nan 8.210 nan 0.000 0.419 233 L N 0.180 121.395 121.223 -0.013 0.000 2.017 233 L HA -0.170 4.172 4.340 0.003 0.000 0.208 233 L C 2.258 179.090 176.870 -0.063 0.000 1.073 233 L CA 1.904 56.722 54.840 -0.036 0.000 0.745 233 L CB -0.523 41.511 42.059 -0.040 0.000 0.894 233 L HN 0.148 nan 8.230 nan 0.000 0.432 234 L N -1.380 119.813 121.223 -0.051 0.000 2.131 234 L HA -0.208 4.133 4.340 0.003 0.000 0.210 234 L C 2.429 179.288 176.870 -0.019 0.000 1.092 234 L CA 0.551 55.349 54.840 -0.069 0.000 0.759 234 L CB -0.500 41.566 42.059 0.013 0.000 0.903 234 L HN 0.314 nan 8.230 nan 0.000 0.435 235 L N -0.833 120.401 121.223 0.019 0.000 2.017 235 L HA -0.191 4.151 4.340 0.003 0.000 0.208 235 L C 2.454 179.341 176.870 0.030 0.000 1.073 235 L CA 1.502 56.371 54.840 0.048 0.000 0.745 235 L CB -0.683 41.405 42.059 0.049 0.000 0.894 235 L HN -0.054 nan 8.230 nan 0.000 0.432 236 V N -0.444 119.471 119.914 0.000 0.000 2.324 236 V HA -0.336 3.786 4.120 0.003 0.000 0.250 236 V C 2.626 178.700 176.094 -0.033 0.000 1.060 236 V CA 1.780 64.076 62.300 -0.006 0.000 1.042 236 V CB -0.596 31.218 31.823 -0.015 0.000 0.650 236 V HN 0.440 nan 8.190 nan 0.000 0.450 237 R N -0.201 120.229 120.500 -0.117 0.000 2.189 237 R HA -0.005 4.337 4.340 0.003 0.000 0.223 237 R C 1.980 178.251 176.300 -0.048 0.000 1.092 237 R CA 1.113 57.079 56.100 -0.223 0.000 0.989 237 R CB -0.318 29.624 30.300 -0.596 0.000 0.876 237 R HN 0.526 nan 8.270 nan 0.000 0.457 238 A N 0.283 123.154 122.820 0.085 0.000 2.278 238 A HA 0.127 4.449 4.320 0.003 0.000 0.212 238 A C 0.900 178.554 177.584 0.115 0.000 1.213 238 A CA -0.016 52.160 52.037 0.233 0.000 0.840 238 A CB 0.015 19.161 19.000 0.243 0.000 0.866 238 A HN 0.124 nan 8.150 nan 0.000 0.489 239 M N 1.634 121.276 119.600 0.070 0.000 3.213 239 M HA 0.109 4.591 4.480 0.003 0.000 0.275 239 M C -0.852 175.471 176.300 0.038 0.000 1.424 239 M CA -0.074 55.254 55.300 0.047 0.000 1.561 239 M CB -0.169 32.456 32.600 0.041 0.000 1.109 239 M HN 0.089 nan 8.290 nan 0.000 0.552 240 D N 3.745 124.166 120.400 0.036 0.000 2.454 240 D HA 0.255 4.897 4.640 0.003 0.000 0.225 240 D C -1.613 174.689 176.300 0.003 0.000 1.081 240 D CA -2.127 51.887 54.000 0.023 0.000 0.864 240 D CB 1.609 42.428 40.800 0.031 0.000 1.040 240 D HN 0.166 nan 8.370 nan 0.000 0.517 241 P HA -0.169 nan 4.420 nan 0.000 0.218 241 P C 0.929 178.221 177.300 -0.015 0.000 1.146 241 P CA 0.736 63.831 63.100 -0.008 0.000 0.813 241 P CB 0.222 31.919 31.700 -0.004 0.000 0.778 242 A N -0.445 122.367 122.820 -0.012 0.000 2.168 242 A HA 0.026 4.348 4.320 0.003 0.000 0.215 242 A C 1.350 178.918 177.584 -0.027 0.000 1.152 242 A CA 0.757 52.784 52.037 -0.017 0.000 0.716 242 A CB -0.588 18.404 19.000 -0.014 0.000 0.794 242 A HN 0.211 nan 8.150 nan 0.000 0.465 243 V N 0.448 120.341 119.914 -0.034 0.000 2.313 243 V HA 0.297 4.418 4.120 0.003 0.000 0.262 243 V C -2.138 173.906 176.094 -0.082 0.000 1.011 243 V CA -1.746 60.519 62.300 -0.059 0.000 0.858 243 V CB 1.291 33.074 31.823 -0.066 0.000 1.104 243 V HN 0.142 nan 8.190 nan 0.000 0.456 244 P HA -0.167 nan 4.420 nan 0.000 0.214 244 P C 1.431 178.672 177.300 -0.098 0.000 1.172 244 P CA 1.724 64.785 63.100 -0.064 0.000 0.925 244 P CB 0.138 31.809 31.700 -0.048 0.000 0.793 245 N N -1.365 117.247 118.700 -0.147 0.000 2.272 245 N HA -0.162 4.580 4.740 0.003 0.000 0.185 245 N C 1.712 177.008 175.510 -0.356 0.000 1.014 245 N CA 1.063 53.994 53.050 -0.198 0.000 0.870 245 N CB -0.588 37.787 38.487 -0.187 0.000 0.975 245 N HN 0.246 nan 8.380 nan 0.000 0.433 246 M N 0.218 119.524 119.600 -0.490 0.000 2.098 246 M HA -0.086 4.396 4.480 0.003 0.000 0.262 246 M C 2.265 178.542 176.300 -0.039 0.000 1.072 246 M CA 1.147 56.251 55.300 -0.327 0.000 1.133 246 M CB -0.025 32.449 32.600 -0.210 0.000 1.344 246 M HN 0.034 nan 8.290 nan 0.000 0.414 247 M N 0.713 120.288 119.600 -0.041 0.000 2.082 247 M HA -0.269 4.212 4.480 0.003 0.000 0.258 247 M C 1.691 178.001 176.300 0.017 0.000 1.069 247 M CA 1.749 57.052 55.300 0.005 0.000 1.102 247 M CB -0.244 32.354 32.600 -0.004 0.000 1.336 247 M HN 0.307 nan 8.290 nan 0.000 0.404 248 I N 0.812 121.384 120.570 0.002 0.000 2.113 248 I HA -0.343 3.829 4.170 0.003 0.000 0.242 248 I C 1.843 177.991 176.117 0.052 0.000 1.064 248 I CA 1.976 63.288 61.300 0.021 0.000 1.320 248 I CB -1.947 36.062 38.000 0.014 0.000 1.028 248 I HN 0.343 nan 8.210 nan 0.000 0.406 249 D N 0.621 121.074 120.400 0.088 0.000 2.144 249 D HA -0.040 4.602 4.640 0.003 0.000 0.200 249 D C 2.258 178.616 176.300 0.097 0.000 0.978 249 D CA 1.398 55.469 54.000 0.118 0.000 0.833 249 D CB -0.050 40.877 40.800 0.211 0.000 0.961 249 D HN 0.343 nan 8.370 nan 0.000 0.470 250 A N 0.815 123.691 122.820 0.095 0.000 1.854 250 A HA 0.077 4.399 4.320 0.003 0.000 0.214 250 A C 2.245 179.869 177.584 0.066 0.000 1.192 250 A CA 1.763 53.850 52.037 0.084 0.000 0.611 250 A CB -0.906 18.147 19.000 0.088 0.000 0.832 250 A HN 0.208 nan 8.150 nan 0.000 0.442 251 A N -0.648 122.206 122.820 0.056 0.000 2.070 251 A HA -0.134 4.188 4.320 0.003 0.000 0.220 251 A C 2.041 179.654 177.584 0.048 0.000 1.159 251 A CA 1.998 54.065 52.037 0.050 0.000 0.656 251 A CB -0.374 18.649 19.000 0.040 0.000 0.800 251 A HN 0.526 nan 8.150 nan 0.000 0.453 252 K N -0.594 119.835 120.400 0.049 0.000 2.103 252 K HA 0.112 4.434 4.320 0.003 0.000 0.204 252 K C 1.742 178.371 176.600 0.048 0.000 1.052 252 K CA 0.774 57.088 56.287 0.046 0.000 0.945 252 K CB -0.194 32.334 32.500 0.047 0.000 0.722 252 K HN 0.500 nan 8.250 nan 0.000 0.443 253 L N 0.354 121.609 121.223 0.054 0.000 2.023 253 L HA -0.137 4.204 4.340 0.003 0.000 0.205 253 L C 2.118 179.019 176.870 0.052 0.000 1.073 253 L CA 0.956 55.828 54.840 0.055 0.000 0.745 253 L CB -0.425 41.672 42.059 0.063 0.000 0.900 253 L HN 0.147 nan 8.230 nan 0.000 0.435 254 L N -0.668 120.588 121.223 0.054 0.000 2.129 254 L HA -0.250 4.091 4.340 0.003 0.000 0.212 254 L C 2.641 179.544 176.870 0.056 0.000 1.087 254 L CA 1.108 55.981 54.840 0.055 0.000 0.757 254 L CB -0.575 41.519 42.059 0.058 0.000 0.896 254 L HN 0.210 nan 8.230 nan 0.000 0.434 255 S N -0.430 115.302 115.700 0.053 0.000 2.371 255 S HA -0.079 4.392 4.470 0.003 0.000 0.224 255 S C 2.215 176.843 174.600 0.046 0.000 1.029 255 S CA 1.027 59.258 58.200 0.051 0.000 0.978 255 S CB -0.216 63.011 63.200 0.045 0.000 0.833 255 S HN 0.506 nan 8.310 nan 0.000 0.466 256 A N 1.514 124.359 122.820 0.042 0.000 1.930 256 A HA 0.052 4.374 4.320 0.003 0.000 0.217 256 A C 2.070 179.675 177.584 0.036 0.000 1.175 256 A CA 0.969 53.028 52.037 0.037 0.000 0.627 256 A CB -0.684 18.337 19.000 0.035 0.000 0.815 256 A HN 0.441 nan 8.150 nan 0.000 0.443 257 L N -0.957 120.289 121.223 0.039 0.000 2.046 257 L HA -0.252 4.089 4.340 0.003 0.000 0.208 257 L C 2.693 179.585 176.870 0.037 0.000 1.077 257 L CA 1.204 56.066 54.840 0.035 0.000 0.747 257 L CB -0.804 41.277 42.059 0.037 0.000 0.896 257 L HN 0.465 nan 8.230 nan 0.000 0.432 258 C N 0.394 119.722 119.300 0.047 0.000 2.413 258 C HA -0.124 4.338 4.460 0.003 0.000 0.277 258 C C 2.154 177.173 174.990 0.048 0.000 1.265 258 C CA 0.736 59.787 59.018 0.055 0.000 1.752 258 C CB -0.744 27.037 27.740 0.069 0.000 1.998 258 C HN 0.598 nan 8.230 nan 0.000 0.489 259 I N -1.919 118.676 120.570 0.042 0.000 3.864 259 I HA 0.339 4.511 4.170 0.003 0.000 0.326 259 I C -0.142 175.992 176.117 0.028 0.000 1.444 259 I CA 0.145 61.467 61.300 0.036 0.000 1.195 259 I CB -0.616 37.406 38.000 0.036 0.000 1.124 259 I HN -0.107 nan 8.210 nan 0.000 0.407 260 L N 2.386 123.624 121.223 0.025 0.000 2.350 260 L HA 0.486 4.828 4.340 0.003 0.000 0.275 260 L C -1.179 175.700 176.870 0.015 0.000 1.099 260 L CA -1.770 53.081 54.840 0.019 0.000 0.808 260 L CB 0.654 42.723 42.059 0.016 0.000 1.149 260 L HN -0.004 nan 8.230 nan 0.000 0.442 261 P HA -0.024 nan 4.420 nan 0.000 0.215 261 P C -0.722 176.582 177.300 0.006 0.000 1.157 261 P CA 0.960 64.066 63.100 0.010 0.000 0.856 261 P CB 0.323 32.029 31.700 0.009 0.000 0.786 262 Q N 0.184 119.987 119.800 0.006 0.000 2.337 262 Q HA 0.441 4.783 4.340 0.003 0.000 0.266 262 Q C -2.491 173.510 176.000 0.003 0.000 1.023 262 Q CA -2.322 53.483 55.803 0.004 0.000 0.829 262 Q CB 1.040 29.780 28.738 0.004 0.000 1.306 262 Q HN 0.146 nan 8.270 nan 0.000 0.449 263 P HA 0.186 nan 4.420 nan 0.000 0.282 263 P C 0.588 177.886 177.300 -0.004 0.000 1.287 263 P CA -0.438 62.661 63.100 -0.002 0.000 0.792 263 P CB 1.226 32.924 31.700 -0.004 0.000 1.163 264 E N 0.311 120.507 120.200 -0.008 0.000 1.941 264 E HA -0.202 4.150 4.350 0.003 0.000 0.231 264 E C 0.035 176.626 176.600 -0.016 0.000 0.874 264 E CA 1.543 57.935 56.400 -0.013 0.000 0.937 264 E CB -0.895 28.794 29.700 -0.019 0.000 0.809 264 E HN 0.526 nan 8.360 nan 0.000 0.586 265 D N 1.032 121.416 120.400 -0.026 0.000 2.563 265 D HA 0.050 4.692 4.640 0.003 0.000 0.222 265 D C 1.150 177.439 176.300 -0.019 0.000 1.145 265 D CA -0.111 53.867 54.000 -0.037 0.000 1.001 265 D CB 0.503 41.258 40.800 -0.076 0.000 1.049 265 D HN 0.119 nan 8.370 nan 0.000 0.515 266 M N 1.745 121.345 119.600 0.000 0.000 2.108 266 M HA -0.175 4.307 4.480 0.003 0.000 0.261 266 M C 1.961 178.281 176.300 0.032 0.000 1.066 266 M CA 1.274 56.583 55.300 0.015 0.000 1.107 266 M CB -0.720 31.893 32.600 0.021 0.000 1.356 266 M HN 0.350 nan 8.290 nan 0.000 0.406 267 N N 0.404 119.131 118.700 0.046 0.000 2.149 267 N HA -0.217 4.525 4.740 0.003 0.000 0.188 267 N C 1.272 176.843 175.510 0.102 0.000 1.019 267 N CA 1.571 54.676 53.050 0.091 0.000 0.857 267 N CB -0.726 37.838 38.487 0.129 0.000 0.997 267 N HN 0.529 nan 8.380 nan 0.000 0.426 268 E N 0.478 120.701 120.200 0.039 0.000 2.106 268 E HA -0.159 4.193 4.350 0.003 0.000 0.192 268 E C 2.144 178.765 176.600 0.036 0.000 0.984 268 E CA 0.664 57.076 56.400 0.020 0.000 0.806 268 E CB -0.134 29.507 29.700 -0.099 0.000 0.750 268 E HN 0.384 nan 8.360 nan 0.000 0.458 269 R N 1.271 121.784 120.500 0.022 0.000 2.073 269 R HA -0.119 4.223 4.340 0.003 0.000 0.234 269 R C 2.311 178.631 176.300 0.034 0.000 1.134 269 R CA 1.111 57.223 56.100 0.020 0.000 0.952 269 R CB -0.467 29.841 30.300 0.012 0.000 0.850 269 R HN -0.025 nan 8.270 nan 0.000 0.433 270 V N 1.011 120.955 119.914 0.050 0.000 2.332 270 V HA -0.231 3.891 4.120 0.003 0.000 0.248 270 V C 2.213 178.350 176.094 0.071 0.000 1.055 270 V CA 1.771 64.108 62.300 0.061 0.000 1.038 270 V CB -0.608 31.261 31.823 0.077 0.000 0.651 270 V HN 0.342 nan 8.190 nan 0.000 0.450 271 L N 0.364 121.648 121.223 0.101 0.000 2.027 271 L HA -0.128 4.214 4.340 0.003 0.000 0.206 271 L C 2.444 179.336 176.870 0.037 0.000 1.074 271 L CA 2.228 57.129 54.840 0.102 0.000 0.745 271 L CB -0.691 41.490 42.059 0.204 0.000 0.898 271 L HN 0.362 nan 8.230 nan 0.000 0.433 272 E N -0.013 120.211 120.200 0.041 0.000 2.097 272 E HA -0.258 4.094 4.350 0.003 0.000 0.196 272 E C 2.080 178.677 176.600 -0.005 0.000 1.000 272 E CA 1.805 58.214 56.400 0.015 0.000 0.804 272 E CB -0.413 29.296 29.700 0.015 0.000 0.740 272 E HN 0.570 nan 8.360 nan 0.000 0.454 273 A N -0.050 122.769 122.820 -0.001 0.000 1.930 273 A HA -0.139 4.183 4.320 0.003 0.000 0.217 273 A C 2.265 179.832 177.584 -0.028 0.000 1.175 273 A CA 1.697 53.727 52.037 -0.012 0.000 0.627 273 A CB -0.485 18.513 19.000 -0.003 0.000 0.815 273 A HN 0.353 nan 8.150 nan 0.000 0.443 274 M N -0.712 118.870 119.600 -0.031 0.000 2.229 274 M HA -0.106 4.376 4.480 0.003 0.000 0.264 274 M C 2.079 178.316 176.300 -0.104 0.000 1.063 274 M CA 1.783 57.046 55.300 -0.062 0.000 1.114 274 M CB -0.579 31.979 32.600 -0.070 0.000 1.387 274 M HN 0.431 nan 8.290 nan 0.000 0.420 275 T N -0.259 114.233 114.554 -0.102 0.000 2.812 275 T HA -0.153 4.199 4.350 0.003 0.000 0.264 275 T C 1.633 176.294 174.700 -0.064 0.000 1.042 275 T CA 1.284 63.325 62.100 -0.099 0.000 1.140 275 T CB -0.227 68.597 68.868 -0.074 0.000 0.870 275 T HN 0.463 nan 8.240 nan 0.000 0.445 276 E N 0.987 121.158 120.200 -0.048 0.000 2.085 276 E HA -0.197 4.155 4.350 0.003 0.000 0.194 276 E C 2.501 179.074 176.600 -0.044 0.000 0.994 276 E CA 0.792 57.169 56.400 -0.039 0.000 0.801 276 E CB -0.000 29.681 29.700 -0.032 0.000 0.743 276 E HN 0.148 nan 8.360 nan 0.000 0.453 277 R N 0.309 120.778 120.500 -0.052 0.000 2.115 277 R HA -0.056 4.286 4.340 0.003 0.000 0.230 277 R C 1.911 178.181 176.300 -0.050 0.000 1.111 277 R CA 1.210 57.277 56.100 -0.055 0.000 0.976 277 R CB -0.277 29.987 30.300 -0.060 0.000 0.870 277 R HN 0.199 nan 8.270 nan 0.000 0.445 278 A N 0.736 123.522 122.820 -0.058 0.000 2.014 278 A HA -0.093 4.229 4.320 0.003 0.000 0.218 278 A C 1.828 179.387 177.584 -0.042 0.000 1.163 278 A CA 1.101 53.105 52.037 -0.057 0.000 0.652 278 A CB -0.137 18.812 19.000 -0.085 0.000 0.808 278 A HN 0.469 nan 8.150 nan 0.000 0.449 279 E N -0.377 119.799 120.200 -0.039 0.000 2.122 279 E HA -0.081 4.271 4.350 0.003 0.000 0.190 279 E C 2.089 178.675 176.600 -0.023 0.000 0.977 279 E CA 1.108 57.491 56.400 -0.029 0.000 0.820 279 E CB -0.250 29.434 29.700 -0.026 0.000 0.770 279 E HN 0.885 nan 8.360 nan 0.000 0.462 280 M N -0.069 119.516 119.600 -0.026 0.000 2.476 280 M HA 0.010 4.492 4.480 0.003 0.000 0.262 280 M C 0.309 176.598 176.300 -0.019 0.000 1.079 280 M CA 1.444 56.731 55.300 -0.022 0.000 1.104 280 M CB 0.232 32.817 32.600 -0.025 0.000 1.409 280 M HN -0.210 nan 8.290 nan 0.000 0.467 281 D N 0.984 121.372 120.400 -0.021 0.000 2.392 281 D HA 0.083 4.724 4.640 0.003 0.000 0.206 281 D C -0.045 176.247 176.300 -0.013 0.000 1.046 281 D CA 0.394 54.385 54.000 -0.016 0.000 0.865 281 D CB 0.209 40.999 40.800 -0.017 0.000 0.969 281 D HN 0.482 nan 8.370 nan 0.000 0.509 282 E N -0.396 119.795 120.200 -0.015 0.000 2.513 282 E HA -0.150 4.202 4.350 0.003 0.000 0.257 282 E C -0.613 175.981 176.600 -0.011 0.000 1.098 282 E CA -0.088 56.305 56.400 -0.013 0.000 0.752 282 E CB -1.197 28.498 29.700 -0.008 0.000 1.324 282 E HN 0.110 nan 8.360 nan 0.000 0.403 283 V N -0.844 119.060 119.914 -0.016 0.000 3.182 283 V HA 0.383 4.505 4.120 0.003 0.000 0.311 283 V C 0.623 176.705 176.094 -0.021 0.000 1.221 283 V CA -1.025 61.268 62.300 -0.012 0.000 1.060 283 V CB 1.625 33.444 31.823 -0.008 0.000 1.164 283 V HN -0.020 nan 8.190 nan 0.000 0.466 284 E N 1.350 121.542 120.200 -0.013 0.000 2.338 284 E HA 0.141 4.492 4.350 0.003 0.000 0.272 284 E C 1.058 177.625 176.600 -0.055 0.000 1.029 284 E CA -0.171 56.216 56.400 -0.023 0.000 0.872 284 E CB 1.068 30.779 29.700 0.019 0.000 1.015 284 E HN 0.669 nan 8.360 nan 0.000 0.417 285 R N 1.639 122.048 120.500 -0.153 0.000 2.241 285 R HA -0.071 4.271 4.340 0.003 0.000 0.224 285 R C 0.727 176.881 176.300 -0.243 0.000 1.101 285 R CA 1.228 57.177 56.100 -0.253 0.000 0.995 285 R CB -0.088 29.967 30.300 -0.409 0.000 0.870 285 R HN 0.230 nan 8.270 nan 0.000 0.463 286 F N 0.598 120.540 119.950 -0.013 0.000 2.695 286 F HA 0.242 4.771 4.527 0.002 0.000 0.303 286 F C 2.079 177.869 175.800 -0.016 0.000 1.091 286 F CA -0.552 57.439 58.000 -0.016 0.000 1.300 286 F CB 0.096 39.081 39.000 -0.024 0.000 1.071 286 F HN -0.013 nan 8.300 nan 0.000 0.578 287 Q N 1.588 121.471 119.800 0.138 0.000 2.045 287 Q HA -0.141 4.200 4.340 0.003 0.000 0.206 287 Q C -0.733 175.306 176.000 0.064 0.000 0.991 287 Q CA 2.264 58.114 55.803 0.079 0.000 0.851 287 Q CB -1.483 27.280 28.738 0.041 0.000 0.911 287 Q HN 0.127 nan 8.270 nan 0.000 0.418 288 P HA -0.211 nan 4.420 nan 0.000 0.217 288 P C 1.107 178.436 177.300 0.048 0.000 1.162 288 P CA 1.443 64.571 63.100 0.047 0.000 0.901 288 P CB -0.182 31.547 31.700 0.049 0.000 0.793 289 L N -1.666 119.605 121.223 0.080 0.000 1.994 289 L HA -0.174 4.168 4.340 0.003 0.000 0.208 289 L C 2.472 179.340 176.870 -0.003 0.000 1.071 289 L CA 1.261 56.127 54.840 0.042 0.000 0.745 289 L CB -1.132 40.960 42.059 0.055 0.000 0.892 289 L HN -0.006 nan 8.230 nan 0.000 0.431 290 L N -0.205 121.021 121.223 0.006 0.000 2.042 290 L HA -0.253 4.089 4.340 0.003 0.000 0.210 290 L C 2.298 179.158 176.870 -0.018 0.000 1.076 290 L CA 1.832 56.660 54.840 -0.021 0.000 0.749 290 L CB -1.308 40.750 42.059 -0.002 0.000 0.893 290 L HN 0.350 nan 8.230 nan 0.000 0.432 291 D N -0.268 120.132 120.400 -0.001 0.000 2.178 291 D HA -0.118 4.523 4.640 0.003 0.000 0.201 291 D C 2.062 178.354 176.300 -0.014 0.000 0.980 291 D CA 1.366 55.363 54.000 -0.005 0.000 0.842 291 D CB -0.141 40.661 40.800 0.003 0.000 0.948 291 D HN 0.363 nan 8.370 nan 0.000 0.472 292 G N -0.019 108.773 108.800 -0.014 0.000 2.598 292 G HA2 -0.085 3.877 3.960 0.003 0.000 0.215 292 G HA3 -0.085 3.877 3.960 0.003 0.000 0.215 292 G C 1.562 176.441 174.900 -0.035 0.000 1.131 292 G CA 0.115 45.203 45.100 -0.021 0.000 0.785 292 G HN 0.255 nan 8.290 nan 0.000 0.539 293 L N -0.818 120.378 121.223 -0.044 0.000 2.515 293 L HA 0.264 4.606 4.340 0.003 0.000 0.223 293 L C 1.241 178.078 176.870 -0.054 0.000 1.079 293 L CA -0.040 54.763 54.840 -0.062 0.000 0.857 293 L CB 0.144 42.150 42.059 -0.088 0.000 1.050 293 L HN -0.023 nan 8.230 nan 0.000 0.476 294 K N 0.385 120.760 120.400 -0.041 0.000 2.336 294 K HA -0.010 4.311 4.320 0.003 0.000 0.262 294 K C 1.493 178.073 176.600 -0.033 0.000 0.992 294 K CA 0.461 56.727 56.287 -0.035 0.000 0.927 294 K CB 0.846 33.331 32.500 -0.025 0.000 0.956 294 K HN 0.040 nan 8.250 nan 0.000 0.495 295 S N 0.682 116.363 115.700 -0.031 0.000 2.419 295 S HA -0.134 4.338 4.470 0.003 0.000 0.235 295 S C 1.917 176.502 174.600 -0.024 0.000 1.019 295 S CA 1.130 59.312 58.200 -0.029 0.000 0.982 295 S CB -0.442 62.742 63.200 -0.027 0.000 0.789 295 S HN 0.816 nan 8.310 nan 0.000 0.490 296 G N 1.955 110.742 108.800 -0.021 0.000 2.484 296 G HA2 0.075 4.037 3.960 0.003 0.000 0.218 296 G HA3 0.075 4.037 3.960 0.003 0.000 0.218 296 G C 0.839 175.727 174.900 -0.019 0.000 1.130 296 G CA 0.853 45.942 45.100 -0.018 0.000 0.784 296 G HN 0.739 nan 8.290 nan 0.000 0.543 297 T N -0.005 114.536 114.554 -0.022 0.000 2.898 297 T HA 0.426 4.777 4.350 0.003 0.000 0.301 297 T C 0.796 175.482 174.700 -0.023 0.000 1.049 297 T CA 0.020 62.107 62.100 -0.023 0.000 1.095 297 T CB 1.340 70.193 68.868 -0.025 0.000 0.976 297 T HN 0.350 nan 8.240 nan 0.000 0.539 298 S N 2.333 118.020 115.700 -0.022 0.000 2.576 298 S HA 0.113 4.585 4.470 0.003 0.000 0.272 298 S C 1.281 175.868 174.600 -0.022 0.000 1.352 298 S CA -1.009 57.179 58.200 -0.020 0.000 1.021 298 S CB 0.176 63.365 63.200 -0.018 0.000 0.887 298 S HN 0.661 nan 8.310 nan 0.000 0.542 299 I N 1.322 121.880 120.570 -0.020 0.000 2.394 299 I HA -0.117 4.055 4.170 0.003 0.000 0.251 299 I C 2.394 178.499 176.117 -0.021 0.000 1.136 299 I CA 1.684 62.970 61.300 -0.022 0.000 1.425 299 I CB -1.444 36.544 38.000 -0.019 0.000 1.079 299 I HN 0.910 nan 8.210 nan 0.000 0.425 300 A N 0.213 123.024 122.820 -0.016 0.000 1.970 300 A HA -0.157 4.165 4.320 0.003 0.000 0.216 300 A C 2.131 179.707 177.584 -0.013 0.000 1.170 300 A CA 0.849 52.880 52.037 -0.012 0.000 0.645 300 A CB -0.633 18.364 19.000 -0.005 0.000 0.816 300 A HN 0.421 nan 8.150 nan 0.000 0.447 301 L N -0.006 121.207 121.223 -0.018 0.000 2.093 301 L HA -0.084 4.258 4.340 0.003 0.000 0.208 301 L C 2.068 178.922 176.870 -0.025 0.000 1.085 301 L CA 2.109 56.937 54.840 -0.019 0.000 0.755 301 L CB -0.580 41.466 42.059 -0.022 0.000 0.904 301 L HN 0.313 nan 8.230 nan 0.000 0.435 302 K N -1.058 119.323 120.400 -0.032 0.000 2.063 302 K HA -0.136 4.186 4.320 0.003 0.000 0.208 302 K C 1.918 178.490 176.600 -0.048 0.000 1.048 302 K CA 1.687 57.947 56.287 -0.045 0.000 0.928 302 K CB -0.327 32.144 32.500 -0.049 0.000 0.713 302 K HN 0.271 nan 8.250 nan 0.000 0.442 303 V N 0.712 120.606 119.914 -0.034 0.000 2.237 303 V HA -0.200 3.922 4.120 0.003 0.000 0.245 303 V C 2.402 178.483 176.094 -0.022 0.000 1.046 303 V CA 2.252 64.535 62.300 -0.029 0.000 1.007 303 V CB -1.175 30.637 31.823 -0.017 0.000 0.638 303 V HN 0.515 nan 8.190 nan 0.000 0.445 304 G N -1.280 107.513 108.800 -0.012 0.000 2.505 304 G HA2 -0.335 3.627 3.960 0.003 0.000 0.220 304 G HA3 -0.335 3.627 3.960 0.003 0.000 0.220 304 G C 1.754 176.649 174.900 -0.007 0.000 1.145 304 G CA 1.516 46.615 45.100 -0.002 0.000 0.761 304 G HN 0.511 nan 8.290 nan 0.000 0.571 305 C N -0.459 118.828 119.300 -0.021 0.000 2.455 305 C HA 0.003 4.465 4.460 0.003 0.000 0.281 305 C C 2.729 177.687 174.990 -0.052 0.000 1.237 305 C CA 0.941 59.940 59.018 -0.032 0.000 1.726 305 C CB -0.988 26.724 27.740 -0.046 0.000 2.068 305 C HN 0.470 nan 8.230 nan 0.000 0.466 306 L N 0.855 122.030 121.223 -0.079 0.000 2.261 306 L HA -0.172 4.170 4.340 0.003 0.000 0.216 306 L C 2.452 179.293 176.870 -0.047 0.000 1.114 306 L CA 1.723 56.498 54.840 -0.109 0.000 0.777 306 L CB -0.897 41.076 42.059 -0.143 0.000 0.910 306 L HN 0.457 nan 8.230 nan 0.000 0.440 307 Q N -1.077 118.711 119.800 -0.020 0.000 2.050 307 Q HA -0.234 4.108 4.340 0.003 0.000 0.202 307 Q C 2.207 178.220 176.000 0.021 0.000 0.980 307 Q CA 1.952 57.760 55.803 0.008 0.000 0.840 307 Q CB -0.236 28.508 28.738 0.011 0.000 0.898 307 Q HN 0.522 nan 8.270 nan 0.000 0.424 308 L N 0.668 121.901 121.223 0.017 0.000 2.046 308 L HA -0.178 4.163 4.340 0.003 0.000 0.208 308 L C 1.978 178.867 176.870 0.032 0.000 1.077 308 L CA 1.388 56.249 54.840 0.035 0.000 0.747 308 L CB -0.607 41.477 42.059 0.043 0.000 0.896 308 L HN 0.226 nan 8.230 nan 0.000 0.432 309 I N 0.343 120.907 120.570 -0.010 0.000 2.118 309 I HA -0.345 3.827 4.170 0.003 0.000 0.241 309 I C 2.288 178.439 176.117 0.056 0.000 1.070 309 I CA 1.489 62.768 61.300 -0.034 0.000 1.327 309 I CB -0.924 37.011 38.000 -0.108 0.000 1.034 309 I HN 0.377 nan 8.210 nan 0.000 0.405 310 N N 0.335 119.088 118.700 0.088 0.000 2.244 310 N HA -0.079 4.663 4.740 0.003 0.000 0.183 310 N C 1.862 177.423 175.510 0.085 0.000 1.016 310 N CA 1.403 54.521 53.050 0.114 0.000 0.866 310 N CB -0.314 38.240 38.487 0.112 0.000 0.980 310 N HN 0.419 nan 8.380 nan 0.000 0.430 311 A N 0.782 123.646 122.820 0.073 0.000 1.969 311 A HA -0.018 4.304 4.320 0.003 0.000 0.218 311 A C 2.312 179.955 177.584 0.098 0.000 1.169 311 A CA 0.814 52.896 52.037 0.075 0.000 0.635 311 A CB -0.420 18.619 19.000 0.066 0.000 0.810 311 A HN 0.187 nan 8.150 nan 0.000 0.445 312 L N -0.490 120.800 121.223 0.111 0.000 2.127 312 L HA -0.039 4.303 4.340 0.003 0.000 0.203 312 L C 2.306 179.283 176.870 0.179 0.000 1.080 312 L CA 0.464 55.399 54.840 0.159 0.000 0.768 312 L CB -0.289 41.876 42.059 0.175 0.000 0.924 312 L HN 0.294 nan 8.230 nan 0.000 0.444 313 I N -0.551 120.088 120.570 0.115 0.000 2.235 313 I HA -0.167 4.005 4.170 0.003 0.000 0.241 313 I C 2.505 178.685 176.117 0.105 0.000 1.085 313 I CA 1.440 62.793 61.300 0.090 0.000 1.378 313 I CB -1.460 36.557 38.000 0.028 0.000 1.076 313 I HN 0.222 nan 8.210 nan 0.000 0.415 314 T N 2.271 116.874 114.554 0.081 0.000 2.684 314 T HA -0.078 4.273 4.350 0.003 0.000 0.267 314 T C -0.256 174.488 174.700 0.073 0.000 1.036 314 T CA 1.685 63.823 62.100 0.063 0.000 1.148 314 T CB -1.423 67.475 68.868 0.051 0.000 0.863 314 T HN 0.268 nan 8.240 nan 0.000 0.436 315 P HA 0.228 nan 4.420 nan 0.000 0.222 315 P C 0.208 177.556 177.300 0.081 0.000 1.153 315 P CA 0.377 63.520 63.100 0.071 0.000 0.798 315 P CB -0.160 31.579 31.700 0.066 0.000 0.796 316 A N 0.709 123.610 122.820 0.135 0.000 2.546 316 A HA -0.046 4.276 4.320 0.003 0.000 0.243 316 A C 1.288 178.951 177.584 0.131 0.000 1.063 316 A CA 0.390 52.526 52.037 0.163 0.000 0.757 316 A CB -0.072 19.187 19.000 0.432 0.000 0.991 316 A HN 0.155 nan 8.150 nan 0.000 0.503 317 E N 1.510 121.755 120.200 0.076 0.000 2.166 317 E HA -0.028 4.324 4.350 0.003 0.000 0.192 317 E C 0.031 176.680 176.600 0.082 0.000 0.967 317 E CA 0.273 56.710 56.400 0.062 0.000 0.840 317 E CB 0.140 29.856 29.700 0.026 0.000 0.795 317 E HN 0.861 nan 8.360 nan 0.000 0.470 318 E N 1.366 121.623 120.200 0.095 0.000 2.324 318 E HA -0.017 4.335 4.350 0.003 0.000 0.271 318 E C 0.577 177.271 176.600 0.158 0.000 1.028 318 E CA -0.388 56.078 56.400 0.110 0.000 0.890 318 E CB 1.012 30.769 29.700 0.094 0.000 1.004 318 E HN 0.007 nan 8.360 nan 0.000 0.431 319 L N 4.632 125.919 121.223 0.107 0.000 1.989 319 L HA -0.245 4.097 4.340 0.003 0.000 0.211 319 L C 1.220 178.157 176.870 0.113 0.000 1.071 319 L CA 2.022 56.919 54.840 0.095 0.000 0.749 319 L CB -0.293 41.801 42.059 0.060 0.000 0.890 319 L HN 0.635 nan 8.230 nan 0.000 0.431 320 D N -0.946 119.521 120.400 0.111 0.000 2.149 320 D HA -0.294 4.348 4.640 0.003 0.000 0.194 320 D C 2.036 178.447 176.300 0.186 0.000 1.001 320 D CA 1.825 55.895 54.000 0.117 0.000 0.849 320 D CB -0.428 40.423 40.800 0.085 0.000 0.939 320 D HN 0.451 nan 8.370 nan 0.000 0.449 321 F N 1.789 121.792 119.950 0.088 0.000 2.163 321 F HA -0.077 4.450 4.527 0.001 0.000 0.297 321 F C 2.251 178.134 175.800 0.139 0.000 1.094 321 F CA 1.129 59.208 58.000 0.132 0.000 1.290 321 F CB 0.085 39.143 39.000 0.097 0.000 1.017 321 F HN -0.209 nan 8.300 nan 0.000 0.483 322 R N 0.115 120.669 120.500 0.091 0.000 2.070 322 R HA -0.123 4.219 4.340 0.003 0.000 0.233 322 R C 2.170 178.424 176.300 -0.076 0.000 1.137 322 R CA 1.806 57.886 56.100 -0.034 0.000 0.945 322 R CB -1.276 29.058 30.300 0.056 0.000 0.845 322 R HN 0.277 nan 8.270 nan 0.000 0.430 323 V N 0.658 120.575 119.914 0.006 0.000 2.407 323 V HA -0.238 3.884 4.120 0.003 0.000 0.248 323 V C 2.302 178.418 176.094 0.037 0.000 1.055 323 V CA 2.066 64.380 62.300 0.023 0.000 1.049 323 V CB -0.818 31.042 31.823 0.061 0.000 0.662 323 V HN 0.349 nan 8.190 nan 0.000 0.455 324 H N 0.311 119.340 119.070 -0.070 0.000 2.353 324 H HA -0.128 4.431 4.556 0.005 0.000 0.300 324 H C 2.039 177.311 175.328 -0.092 0.000 1.090 324 H CA 1.987 57.998 56.048 -0.062 0.000 1.327 324 H CB -0.057 29.677 29.762 -0.047 0.000 1.383 324 H HN 0.244 nan 8.280 nan 0.000 0.508 325 I N 0.207 120.582 120.570 -0.324 0.000 2.233 325 I HA -0.154 4.017 4.170 0.003 0.000 0.243 325 I C 2.655 178.674 176.117 -0.163 0.000 1.093 325 I CA 1.067 62.190 61.300 -0.296 0.000 1.380 325 I CB -1.074 36.701 38.000 -0.375 0.000 1.067 325 I HN 0.289 nan 8.210 nan 0.000 0.413 326 R N 0.865 121.291 120.500 -0.123 0.000 2.091 326 R HA -0.142 4.200 4.340 0.003 0.000 0.238 326 R C 2.453 178.742 176.300 -0.017 0.000 1.136 326 R CA 1.893 57.968 56.100 -0.042 0.000 0.959 326 R CB 0.011 30.287 30.300 -0.039 0.000 0.856 326 R HN 0.233 nan 8.270 nan 0.000 0.437 327 S N 0.335 116.021 115.700 -0.023 0.000 2.419 327 S HA -0.159 4.313 4.470 0.003 0.000 0.233 327 S C 1.611 176.207 174.600 -0.008 0.000 1.016 327 S CA 1.181 59.377 58.200 -0.006 0.000 0.974 327 S CB -0.116 63.101 63.200 0.028 0.000 0.786 327 S HN 0.434 nan 8.310 nan 0.000 0.492 328 E N 0.532 120.708 120.200 -0.041 0.000 2.107 328 E HA -0.089 4.263 4.350 0.003 0.000 0.191 328 E C 1.681 178.311 176.600 0.049 0.000 0.982 328 E CA 0.595 57.001 56.400 0.010 0.000 0.809 328 E CB 0.032 29.744 29.700 0.019 0.000 0.756 328 E HN 0.241 nan 8.360 nan 0.000 0.459 329 L N 0.740 121.944 121.223 -0.031 0.000 2.017 329 L HA -0.191 4.151 4.340 0.003 0.000 0.208 329 L C 2.436 179.296 176.870 -0.018 0.000 1.073 329 L CA 1.494 56.281 54.840 -0.087 0.000 0.745 329 L CB -1.160 40.791 42.059 -0.180 0.000 0.894 329 L HN 0.330 nan 8.230 nan 0.000 0.432 330 M N -1.015 118.592 119.600 0.012 0.000 2.108 330 M HA -0.196 4.286 4.480 0.003 0.000 0.261 330 M C 2.286 178.597 176.300 0.018 0.000 1.066 330 M CA 1.346 56.664 55.300 0.031 0.000 1.107 330 M CB -1.228 31.390 32.600 0.030 0.000 1.356 330 M HN 0.231 nan 8.290 nan 0.000 0.406 331 R N -0.128 120.382 120.500 0.017 0.000 2.117 331 R HA -0.142 4.199 4.340 0.003 0.000 0.243 331 R C 2.040 178.362 176.300 0.036 0.000 1.143 331 R CA 1.033 57.151 56.100 0.029 0.000 0.968 331 R CB -0.290 30.040 30.300 0.050 0.000 0.863 331 R HN 0.272 nan 8.270 nan 0.000 0.444 332 L N -0.857 120.391 121.223 0.041 0.000 2.418 332 L HA 0.059 4.401 4.340 0.003 0.000 0.218 332 L C 0.978 177.863 176.870 0.025 0.000 1.125 332 L CA 1.641 56.507 54.840 0.044 0.000 0.835 332 L CB 0.051 42.152 42.059 0.069 0.000 0.953 332 L HN 0.525 nan 8.230 nan 0.000 0.454 333 G N -1.113 107.698 108.800 0.019 0.000 2.147 333 G HA2 -0.185 3.777 3.960 0.003 0.000 0.128 333 G HA3 -0.185 3.777 3.960 0.003 0.000 0.128 333 G C 0.953 175.855 174.900 0.003 0.000 1.026 333 G CA 0.179 45.289 45.100 0.017 0.000 0.693 333 G HN 0.232 nan 8.290 nan 0.000 0.499 334 L N -0.064 121.155 121.223 -0.006 0.000 2.141 334 L HA -0.045 4.297 4.340 0.003 0.000 0.209 334 L C 2.439 179.293 176.870 -0.026 0.000 1.094 334 L CA 1.961 56.770 54.840 -0.052 0.000 0.763 334 L CB -0.302 41.707 42.059 -0.083 0.000 0.908 334 L HN 0.591 nan 8.230 nan 0.000 0.437 335 H N 0.243 119.290 119.070 -0.038 0.000 2.293 335 H HA -0.207 4.351 4.556 0.003 0.000 0.300 335 H C 2.016 177.325 175.328 -0.032 0.000 1.082 335 H CA 2.118 58.153 56.048 -0.022 0.000 1.308 335 H CB 0.261 30.022 29.762 -0.002 0.000 1.375 335 H HN 0.415 nan 8.280 nan 0.000 0.495 336 Q N 0.126 119.938 119.800 0.019 0.000 2.226 336 Q HA -0.068 4.273 4.340 0.003 0.000 0.204 336 Q C 2.562 178.504 176.000 -0.097 0.000 0.975 336 Q CA 1.172 56.955 55.803 -0.033 0.000 0.866 336 Q CB -0.177 28.571 28.738 0.017 0.000 0.915 336 Q HN 0.265 nan 8.270 nan 0.000 0.440 337 V N 0.334 120.187 119.914 -0.101 0.000 2.283 337 V HA -0.192 3.929 4.120 0.003 0.000 0.243 337 V C 2.057 178.060 176.094 -0.151 0.000 1.039 337 V CA 1.331 63.565 62.300 -0.111 0.000 1.016 337 V CB -0.610 31.149 31.823 -0.106 0.000 0.650 337 V HN 0.333 nan 8.190 nan 0.000 0.449 338 L N -0.002 121.101 121.223 -0.200 0.000 2.137 338 L HA -0.267 4.075 4.340 0.003 0.000 0.213 338 L C 2.842 179.598 176.870 -0.190 0.000 1.085 338 L CA 1.342 56.052 54.840 -0.216 0.000 0.760 338 L CB -0.632 41.282 42.059 -0.242 0.000 0.893 338 L HN 0.414 nan 8.230 nan 0.000 0.434 339 Q N 0.105 119.773 119.800 -0.220 0.000 2.061 339 Q HA -0.232 4.110 4.340 0.003 0.000 0.204 339 Q C 2.066 178.001 176.000 -0.108 0.000 0.984 339 Q CA 1.676 57.380 55.803 -0.166 0.000 0.846 339 Q CB -0.288 28.354 28.738 -0.160 0.000 0.902 339 Q HN 0.601 nan 8.270 nan 0.000 0.421 340 E N 0.310 120.451 120.200 -0.098 0.000 2.110 340 E HA -0.102 4.250 4.350 0.003 0.000 0.193 340 E C 2.132 178.689 176.600 -0.073 0.000 0.988 340 E CA 0.553 56.908 56.400 -0.073 0.000 0.804 340 E CB -0.047 29.614 29.700 -0.066 0.000 0.745 340 E HN 0.244 nan 8.360 nan 0.000 0.458 341 L N 0.481 121.650 121.223 -0.091 0.000 2.217 341 L HA -0.096 4.246 4.340 0.003 0.000 0.211 341 L C 2.430 179.257 176.870 -0.071 0.000 1.107 341 L CA 0.763 55.551 54.840 -0.086 0.000 0.783 341 L CB -0.236 41.754 42.059 -0.114 0.000 0.919 341 L HN 0.095 nan 8.230 nan 0.000 0.442 342 R N 0.172 120.629 120.500 -0.071 0.000 2.115 342 R HA -0.118 4.224 4.340 0.003 0.000 0.230 342 R C 1.847 178.122 176.300 -0.042 0.000 1.111 342 R CA 0.935 57.003 56.100 -0.053 0.000 0.976 342 R CB -0.163 30.105 30.300 -0.052 0.000 0.870 342 R HN 0.506 nan 8.270 nan 0.000 0.445 343 E N 0.688 120.862 120.200 -0.043 0.000 2.338 343 E HA -0.042 4.310 4.350 0.003 0.000 0.197 343 E C 0.516 177.098 176.600 -0.030 0.000 1.007 343 E CA 0.398 56.777 56.400 -0.035 0.000 0.849 343 E CB 0.013 29.692 29.700 -0.035 0.000 0.774 343 E HN 0.323 nan 8.360 nan 0.000 0.506 344 I N 3.351 123.900 120.570 -0.034 0.000 2.533 344 I HA -0.050 4.121 4.170 0.003 0.000 0.284 344 I C 0.682 176.784 176.117 -0.025 0.000 1.109 344 I CA 0.214 61.496 61.300 -0.029 0.000 1.412 344 I CB 0.414 38.394 38.000 -0.034 0.000 1.396 344 I HN -0.009 nan 8.210 nan 0.000 0.543 345 E N 6.472 126.660 120.200 -0.020 0.000 2.069 345 E HA 0.165 4.517 4.350 0.003 0.000 0.254 345 E C -0.691 175.901 176.600 -0.015 0.000 1.088 345 E CA -0.394 55.996 56.400 -0.017 0.000 1.017 345 E CB 0.147 29.838 29.700 -0.014 0.000 1.226 345 E HN 0.477 nan 8.360 nan 0.000 0.458 346 N N 2.581 121.271 118.700 -0.016 0.000 2.372 346 N HA 0.017 4.759 4.740 0.003 0.000 0.285 346 N C 0.535 176.038 175.510 -0.012 0.000 1.008 346 N CA -0.253 52.789 53.050 -0.014 0.000 0.880 346 N CB 1.564 40.041 38.487 -0.016 0.000 1.239 346 N HN 0.108 nan 8.380 nan 0.000 0.484 347 E N 2.271 122.466 120.200 -0.009 0.000 2.058 347 E HA -0.171 4.181 4.350 0.003 0.000 0.194 347 E C 0.601 177.198 176.600 -0.005 0.000 0.997 347 E CA 1.460 57.856 56.400 -0.006 0.000 0.801 347 E CB 0.073 29.771 29.700 -0.004 0.000 0.746 347 E HN 0.661 nan 8.360 nan 0.000 0.450 348 D N 0.175 120.572 120.400 -0.005 0.000 2.144 348 D HA -0.167 4.475 4.640 0.003 0.000 0.199 348 D C 2.002 178.297 176.300 -0.007 0.000 0.984 348 D CA 0.996 54.994 54.000 -0.004 0.000 0.834 348 D CB -0.185 40.614 40.800 -0.003 0.000 0.955 348 D HN 0.128 nan 8.370 nan 0.000 0.465 349 M N 1.454 121.046 119.600 -0.013 0.000 2.067 349 M HA -0.124 4.357 4.480 0.003 0.000 0.260 349 M C 1.787 178.077 176.300 -0.017 0.000 1.069 349 M CA 1.640 56.927 55.300 -0.021 0.000 1.117 349 M CB -0.158 32.425 32.600 -0.029 0.000 1.334 349 M HN -0.258 nan 8.290 nan 0.000 0.407 350 K N -0.694 119.698 120.400 -0.013 0.000 2.113 350 K HA -0.148 4.174 4.320 0.003 0.000 0.208 350 K C 1.881 178.481 176.600 0.001 0.000 1.047 350 K CA 1.656 57.938 56.287 -0.009 0.000 0.928 350 K CB -0.548 31.948 32.500 -0.008 0.000 0.716 350 K HN 0.295 nan 8.250 nan 0.000 0.446 351 V N 1.527 121.443 119.914 0.002 0.000 2.343 351 V HA -0.239 3.883 4.120 0.003 0.000 0.247 351 V C 2.394 178.499 176.094 0.019 0.000 1.051 351 V CA 1.612 63.918 62.300 0.010 0.000 1.036 351 V CB -0.328 31.500 31.823 0.008 0.000 0.654 351 V HN 0.337 nan 8.190 nan 0.000 0.451 352 Q N -0.437 119.372 119.800 0.014 0.000 2.079 352 Q HA -0.070 4.272 4.340 0.003 0.000 0.200 352 Q C 2.248 178.279 176.000 0.051 0.000 0.974 352 Q CA 1.442 57.261 55.803 0.025 0.000 0.840 352 Q CB -0.403 28.335 28.738 0.000 0.000 0.898 352 Q HN 0.543 nan 8.270 nan 0.000 0.430 353 L N -0.165 121.075 121.223 0.028 0.000 2.141 353 L HA -0.157 4.184 4.340 0.003 0.000 0.209 353 L C 2.739 179.665 176.870 0.092 0.000 1.094 353 L CA 0.696 55.567 54.840 0.051 0.000 0.763 353 L CB -0.509 41.552 42.059 0.003 0.000 0.908 353 L HN 0.302 nan 8.230 nan 0.000 0.437 354 C N -0.600 118.733 119.300 0.055 0.000 2.432 354 C HA -0.126 4.335 4.460 0.003 0.000 0.277 354 C C 2.783 177.806 174.990 0.055 0.000 1.249 354 C CA 0.792 59.837 59.018 0.044 0.000 1.725 354 C CB -0.422 27.332 27.740 0.023 0.000 2.028 354 C HN 0.353 nan 8.230 nan 0.000 0.477 355 V N 0.264 120.218 119.914 0.066 0.000 2.343 355 V HA -0.166 3.956 4.120 0.003 0.000 0.247 355 V C 2.163 178.307 176.094 0.083 0.000 1.051 355 V CA 2.529 64.866 62.300 0.063 0.000 1.036 355 V CB -0.968 30.893 31.823 0.064 0.000 0.654 355 V HN 0.667 nan 8.190 nan 0.000 0.451 356 F N 1.084 121.024 119.950 -0.017 0.000 2.186 356 F HA -0.165 4.365 4.527 0.004 0.000 0.299 356 F C 2.137 177.928 175.800 -0.015 0.000 1.090 356 F CA 1.828 59.816 58.000 -0.021 0.000 1.307 356 F CB -0.196 38.784 39.000 -0.034 0.000 1.019 356 F HN 0.223 nan 8.300 nan 0.000 0.489 357 D N 0.374 120.829 120.400 0.092 0.000 2.097 357 D HA -0.159 4.483 4.640 0.003 0.000 0.197 357 D C 2.157 178.417 176.300 -0.067 0.000 0.984 357 D CA 1.497 55.498 54.000 0.002 0.000 0.826 357 D CB -0.418 40.411 40.800 0.049 0.000 0.973 357 D HN 0.443 nan 8.370 nan 0.000 0.460 358 E N 0.137 120.316 120.200 -0.035 0.000 2.085 358 E HA -0.216 4.135 4.350 0.003 0.000 0.194 358 E C 1.988 178.552 176.600 -0.059 0.000 0.994 358 E CA 0.882 57.260 56.400 -0.037 0.000 0.801 358 E CB 0.039 29.728 29.700 -0.018 0.000 0.743 358 E HN 0.052 nan 8.360 nan 0.000 0.453 359 Q N -0.333 119.408 119.800 -0.098 0.000 2.230 359 Q HA -0.038 4.304 4.340 0.003 0.000 0.202 359 Q C 1.845 177.759 176.000 -0.144 0.000 0.963 359 Q CA 1.372 57.111 55.803 -0.108 0.000 0.866 359 Q CB -0.153 28.516 28.738 -0.115 0.000 0.931 359 Q HN 0.301 nan 8.270 nan 0.000 0.452 360 G N -0.541 108.120 108.800 -0.232 0.000 2.492 360 G HA2 -0.137 3.825 3.960 0.003 0.000 0.214 360 G HA3 -0.137 3.825 3.960 0.003 0.000 0.214 360 G C 0.980 175.854 174.900 -0.044 0.000 1.147 360 G CA 0.429 45.412 45.100 -0.195 0.000 0.809 360 G HN 0.255 nan 8.290 nan 0.000 0.533 361 D N 0.654 121.036 120.400 -0.030 0.000 2.178 361 D HA -0.043 4.599 4.640 0.003 0.000 0.202 361 D C 2.243 178.630 176.300 0.146 0.000 0.974 361 D CA 0.607 54.639 54.000 0.054 0.000 0.841 361 D CB 0.021 40.830 40.800 0.014 0.000 0.953 361 D HN 0.405 nan 8.370 nan 0.000 0.478 362 E N 0.458 120.704 120.200 0.077 0.000 2.031 362 E HA -0.157 4.195 4.350 0.003 0.000 0.193 362 E C 1.558 178.257 176.600 0.166 0.000 0.994 362 E CA 0.919 57.378 56.400 0.099 0.000 0.800 362 E CB 0.139 29.862 29.700 0.037 0.000 0.752 362 E HN 0.188 nan 8.360 nan 0.000 0.447 363 D N 0.124 120.593 120.400 0.114 0.000 2.123 363 D HA -0.187 4.455 4.640 0.003 0.000 0.196 363 D C 1.700 178.087 176.300 0.144 0.000 0.992 363 D CA 0.793 54.857 54.000 0.107 0.000 0.833 363 D CB -0.357 40.480 40.800 0.062 0.000 0.954 363 D HN 0.121 nan 8.370 nan 0.000 0.455 364 F N 0.648 120.626 119.950 0.046 0.000 2.126 364 F HA -0.207 4.323 4.527 0.006 0.000 0.299 364 F C 2.123 177.964 175.800 0.068 0.000 1.096 364 F CA 1.068 59.093 58.000 0.042 0.000 1.255 364 F CB -0.524 38.493 39.000 0.029 0.000 0.997 364 F HN -0.106 nan 8.300 nan 0.000 0.479 365 F N 1.418 121.353 119.950 -0.025 0.000 2.102 365 F HA -0.192 4.339 4.527 0.007 0.000 0.298 365 F C 2.034 177.746 175.800 -0.146 0.000 1.105 365 F CA 2.183 60.113 58.000 -0.116 0.000 1.239 365 F CB -0.694 38.310 39.000 0.006 0.000 0.991 365 F HN -0.053 nan 8.300 nan 0.000 0.474 366 D N 0.203 120.637 120.400 0.057 0.000 2.144 366 D HA -0.174 4.468 4.640 0.003 0.000 0.199 366 D C 2.352 178.561 176.300 -0.151 0.000 0.984 366 D CA 0.873 54.858 54.000 -0.025 0.000 0.834 366 D CB -0.391 40.450 40.800 0.068 0.000 0.955 366 D HN 0.206 nan 8.370 nan 0.000 0.465 367 L N 0.769 121.890 121.223 -0.170 0.000 2.056 367 L HA -0.084 4.258 4.340 0.003 0.000 0.207 367 L C 2.037 178.725 176.870 -0.304 0.000 1.078 367 L CA 1.527 56.253 54.840 -0.190 0.000 0.749 367 L CB -0.570 41.403 42.059 -0.143 0.000 0.901 367 L HN 0.001 nan 8.230 nan 0.000 0.433 368 K N -0.685 119.412 120.400 -0.505 0.000 2.032 368 K HA -0.173 4.149 4.320 0.003 0.000 0.209 368 K C 1.949 178.297 176.600 -0.421 0.000 1.048 368 K CA 1.521 57.487 56.287 -0.535 0.000 0.927 368 K CB -0.308 31.757 32.500 -0.725 0.000 0.712 368 K HN 0.438 nan 8.250 nan 0.000 0.441 369 G N 0.862 109.370 108.800 -0.486 0.000 2.459 369 G HA2 -0.299 3.663 3.960 0.003 0.000 0.217 369 G HA3 -0.299 3.663 3.960 0.003 0.000 0.217 369 G C 1.504 176.277 174.900 -0.212 0.000 1.183 369 G CA 0.790 45.672 45.100 -0.363 0.000 0.776 369 G HN 0.285 nan 8.290 nan 0.000 0.552 370 R N -0.229 120.165 120.500 -0.175 0.000 2.103 370 R HA -0.036 4.306 4.340 0.003 0.000 0.242 370 R C 2.445 178.678 176.300 -0.110 0.000 1.142 370 R CA 1.216 57.247 56.100 -0.114 0.000 0.960 370 R CB -0.407 29.841 30.300 -0.088 0.000 0.858 370 R HN 0.377 nan 8.270 nan 0.000 0.439 371 L N 1.177 122.319 121.223 -0.136 0.000 2.046 371 L HA -0.206 4.136 4.340 0.003 0.000 0.208 371 L C 1.055 177.863 176.870 -0.103 0.000 1.077 371 L CA 2.055 56.827 54.840 -0.113 0.000 0.747 371 L CB -0.855 41.126 42.059 -0.130 0.000 0.896 371 L HN 0.210 nan 8.230 nan 0.000 0.432 372 D N 0.151 120.476 120.400 -0.124 0.000 2.117 372 D HA -0.187 4.455 4.640 0.003 0.000 0.197 372 D C 1.843 178.095 176.300 -0.080 0.000 0.987 372 D CA 1.168 55.106 54.000 -0.103 0.000 0.829 372 D CB -0.187 40.540 40.800 -0.120 0.000 0.961 372 D HN 0.366 nan 8.370 nan 0.000 0.460 373 D N 0.291 120.643 120.400 -0.080 0.000 2.116 373 D HA -0.137 4.504 4.640 0.003 0.000 0.193 373 D C 2.208 178.476 176.300 -0.054 0.000 0.998 373 D CA 0.559 54.523 54.000 -0.061 0.000 0.836 373 D CB -0.202 40.564 40.800 -0.057 0.000 0.951 373 D HN 0.189 nan 8.370 nan 0.000 0.449 374 I N 0.896 121.431 120.570 -0.058 0.000 2.179 374 I HA -0.203 3.969 4.170 0.003 0.000 0.242 374 I C 2.499 178.585 176.117 -0.052 0.000 1.088 374 I CA 1.078 62.347 61.300 -0.052 0.000 1.357 374 I CB -0.148 37.821 38.000 -0.051 0.000 1.051 374 I HN -0.112 nan 8.210 nan 0.000 0.409 375 R N -0.378 120.088 120.500 -0.057 0.000 2.159 375 R HA -0.191 4.151 4.340 0.003 0.000 0.237 375 R C 2.225 178.492 176.300 -0.054 0.000 1.131 375 R CA 1.564 57.629 56.100 -0.057 0.000 0.982 375 R CB -0.366 29.900 30.300 -0.056 0.000 0.868 375 R HN 0.450 nan 8.270 nan 0.000 0.453 376 M N 0.291 119.861 119.600 -0.049 0.000 2.191 376 M HA -0.076 4.406 4.480 0.003 0.000 0.262 376 M C 1.493 177.770 176.300 -0.039 0.000 1.083 376 M CA 1.533 56.807 55.300 -0.042 0.000 1.154 376 M CB 0.220 32.797 32.600 -0.038 0.000 1.344 376 M HN -0.105 nan 8.290 nan 0.000 0.431 377 E N 0.455 120.633 120.200 -0.037 0.000 2.107 377 E HA -0.041 4.311 4.350 0.003 0.000 0.191 377 E C 0.622 177.202 176.600 -0.034 0.000 0.982 377 E CA 0.826 57.207 56.400 -0.031 0.000 0.809 377 E CB -0.018 29.665 29.700 -0.028 0.000 0.756 377 E HN 0.486 nan 8.360 nan 0.000 0.459 378 M N 2.439 122.014 119.600 -0.043 0.000 3.266 378 M HA 0.061 4.543 4.480 0.003 0.000 0.260 378 M C 0.071 176.324 176.300 -0.078 0.000 1.319 378 M CA 0.003 55.274 55.300 -0.048 0.000 1.412 378 M CB -0.101 32.474 32.600 -0.042 0.000 1.113 378 M HN -0.073 nan 8.290 nan 0.000 0.588 379 D N -0.977 119.377 120.400 -0.077 0.000 2.363 379 D HA 0.075 4.716 4.640 0.003 0.000 0.214 379 D C -0.348 175.871 176.300 -0.135 0.000 1.093 379 D CA -0.057 53.876 54.000 -0.112 0.000 0.837 379 D CB 0.422 41.176 40.800 -0.076 0.000 0.948 379 D HN 0.298 nan 8.370 nan 0.000 0.507 380 D N -0.733 119.610 120.400 -0.096 0.000 2.408 380 D HA 0.203 4.845 4.640 0.003 0.000 0.243 380 D C 0.427 176.724 176.300 -0.005 0.000 1.075 380 D CA -0.741 53.235 54.000 -0.040 0.000 0.832 380 D CB 0.814 41.627 40.800 0.022 0.000 1.162 380 D HN -0.287 nan 8.370 nan 0.000 0.515 381 F N 2.358 122.337 119.950 0.047 0.000 2.091 381 F HA -0.006 4.521 4.527 0.000 0.000 0.299 381 F C 2.452 178.315 175.800 0.105 0.000 1.103 381 F CA 1.944 59.981 58.000 0.063 0.000 1.228 381 F CB -0.561 38.452 39.000 0.022 0.000 0.984 381 F HN 0.601 nan 8.300 nan 0.000 0.477 382 G N -1.184 107.789 108.800 0.287 0.000 2.421 382 G HA2 -0.266 3.696 3.960 0.003 0.000 0.216 382 G HA3 -0.266 3.696 3.960 0.003 0.000 0.216 382 G C 1.587 176.627 174.900 0.232 0.000 1.171 382 G CA 0.866 46.108 45.100 0.237 0.000 0.775 382 G HN 0.389 nan 8.290 nan 0.000 0.543 383 E N -0.119 120.174 120.200 0.155 0.000 2.051 383 E HA -0.115 4.237 4.350 0.003 0.000 0.192 383 E C 2.762 179.423 176.600 0.102 0.000 0.991 383 E CA 1.255 57.717 56.400 0.103 0.000 0.799 383 E CB -0.068 29.666 29.700 0.058 0.000 0.748 383 E HN 0.257 nan 8.360 nan 0.000 0.449 384 V N 0.939 120.920 119.914 0.112 0.000 2.287 384 V HA -0.253 3.869 4.120 0.003 0.000 0.248 384 V C 2.181 178.364 176.094 0.149 0.000 1.053 384 V CA 1.986 64.343 62.300 0.096 0.000 1.027 384 V CB -0.718 31.154 31.823 0.082 0.000 0.646 384 V HN 0.342 nan 8.190 nan 0.000 0.447 385 F N 0.939 120.956 119.950 0.111 0.000 2.216 385 F HA -0.215 4.311 4.527 -0.002 0.000 0.300 385 F C 2.457 178.323 175.800 0.110 0.000 1.085 385 F CA 2.089 60.181 58.000 0.154 0.000 1.326 385 F CB -0.250 38.872 39.000 0.203 0.000 1.027 385 F HN 0.132 nan 8.300 nan 0.000 0.497 386 Q N 0.569 120.408 119.800 0.065 0.000 2.079 386 Q HA -0.134 4.208 4.340 0.003 0.000 0.200 386 Q C 2.079 178.017 176.000 -0.104 0.000 0.974 386 Q CA 1.884 57.663 55.803 -0.040 0.000 0.840 386 Q CB -0.401 28.367 28.738 0.050 0.000 0.898 386 Q HN 0.438 nan 8.270 nan 0.000 0.430 387 I N 0.196 120.726 120.570 -0.068 0.000 2.252 387 I HA -0.236 3.936 4.170 0.003 0.000 0.245 387 I C 2.160 178.188 176.117 -0.149 0.000 1.102 387 I CA 1.162 62.412 61.300 -0.083 0.000 1.385 387 I CB -1.046 36.923 38.000 -0.052 0.000 1.064 387 I HN 0.269 nan 8.210 nan 0.000 0.414 388 I N 0.517 120.958 120.570 -0.214 0.000 2.179 388 I HA -0.307 3.865 4.170 0.003 0.000 0.242 388 I C 2.645 178.531 176.117 -0.385 0.000 1.088 388 I CA 1.319 62.401 61.300 -0.364 0.000 1.357 388 I CB -0.416 37.251 38.000 -0.555 0.000 1.051 388 I HN 0.142 nan 8.210 nan 0.000 0.409 389 L N 0.615 121.619 121.223 -0.365 0.000 2.046 389 L HA -0.231 4.110 4.340 0.003 0.000 0.208 389 L C 2.275 179.054 176.870 -0.152 0.000 1.077 389 L CA 1.338 56.031 54.840 -0.245 0.000 0.747 389 L CB -0.626 41.269 42.059 -0.274 0.000 0.896 389 L HN 0.332 nan 8.230 nan 0.000 0.432 390 N N -0.766 117.852 118.700 -0.136 0.000 2.289 390 N HA -0.123 4.618 4.740 0.003 0.000 0.184 390 N C 1.648 177.107 175.510 -0.085 0.000 1.016 390 N CA 1.741 54.738 53.050 -0.089 0.000 0.872 390 N CB -0.263 38.182 38.487 -0.070 0.000 0.973 390 N HN 0.390 nan 8.380 nan 0.000 0.433 391 T N -1.657 112.830 114.554 -0.111 0.000 3.051 391 T HA 0.153 4.504 4.350 0.003 0.000 0.255 391 T C 1.972 176.615 174.700 -0.095 0.000 1.085 391 T CA 0.072 62.113 62.100 -0.098 0.000 1.109 391 T CB 0.252 69.053 68.868 -0.111 0.000 0.921 391 T HN -0.073 nan 8.240 nan 0.000 0.488 392 V N 0.560 120.405 119.914 -0.115 0.000 2.949 392 V HA 0.193 4.315 4.120 0.003 0.000 0.245 392 V C 0.984 177.053 176.094 -0.042 0.000 1.086 392 V CA 0.083 62.332 62.300 -0.084 0.000 1.097 392 V CB 0.009 31.760 31.823 -0.121 0.000 0.762 392 V HN 0.295 nan 8.190 nan 0.000 0.470 393 K N 1.716 122.089 120.400 -0.045 0.000 2.477 393 K HA -0.164 4.158 4.320 0.003 0.000 0.275 393 K C 0.244 176.830 176.600 -0.022 0.000 1.054 393 K CA 1.081 57.352 56.287 -0.026 0.000 1.135 393 K CB -0.581 31.899 32.500 -0.032 0.000 0.854 393 K HN 0.393 nan 8.250 nan 0.000 0.484 394 D N 1.453 121.844 120.400 -0.014 0.000 3.068 394 D HA -0.167 4.475 4.640 0.003 0.000 0.218 394 D C -0.902 175.389 176.300 -0.016 0.000 1.145 394 D CA 1.516 55.508 54.000 -0.014 0.000 0.896 394 D CB -1.694 39.097 40.800 -0.015 0.000 1.105 394 D HN 0.611 nan 8.370 nan 0.000 0.423 395 S N -1.390 114.301 115.700 -0.015 0.000 2.599 395 S HA 0.516 4.988 4.470 0.003 0.000 0.294 395 S C 1.015 175.611 174.600 -0.007 0.000 1.094 395 S CA -0.952 57.241 58.200 -0.012 0.000 0.931 395 S CB 2.771 65.962 63.200 -0.015 0.000 1.093 395 S HN -0.017 nan 8.310 nan 0.000 0.488 396 K N 0.729 121.128 120.400 -0.001 0.000 2.362 396 K HA -0.096 4.226 4.320 0.003 0.000 0.202 396 K C 1.863 178.488 176.600 0.042 0.000 1.045 396 K CA 1.249 57.537 56.287 0.002 0.000 0.936 396 K CB -0.578 31.937 32.500 0.025 0.000 0.747 396 K HN 0.718 nan 8.250 nan 0.000 0.467 397 A N 1.458 124.325 122.820 0.077 0.000 2.168 397 A HA -0.148 4.173 4.320 0.003 0.000 0.215 397 A C 2.009 179.671 177.584 0.129 0.000 1.152 397 A CA 0.950 53.083 52.037 0.160 0.000 0.716 397 A CB -0.245 18.792 19.000 0.062 0.000 0.794 397 A HN 0.397 nan 8.150 nan 0.000 0.465 398 E N 0.265 120.494 120.200 0.047 0.000 2.015 398 E HA -0.138 4.213 4.350 0.003 0.000 0.191 398 E C -0.737 175.891 176.600 0.047 0.000 0.991 398 E CA 1.353 57.792 56.400 0.064 0.000 0.802 398 E CB -0.571 29.145 29.700 0.026 0.000 0.759 398 E HN 0.376 nan 8.360 nan 0.000 0.447 399 P HA -0.205 nan 4.420 nan 0.000 0.216 399 P C 0.802 178.050 177.300 -0.086 0.000 1.154 399 P CA 1.468 64.488 63.100 -0.132 0.000 0.865 399 P CB -0.136 31.405 31.700 -0.265 0.000 0.789 400 H N -2.401 116.712 119.070 0.072 0.000 2.353 400 H HA -0.112 4.445 4.556 0.001 0.000 0.300 400 H C 1.960 177.372 175.328 0.140 0.000 1.090 400 H CA 1.114 57.209 56.048 0.078 0.000 1.327 400 H CB -1.119 28.676 29.762 0.054 0.000 1.383 400 H HN 0.156 nan 8.280 nan 0.000 0.508 401 F N 1.568 121.591 119.950 0.122 0.000 2.134 401 F HA -0.137 4.395 4.527 0.008 0.000 0.299 401 F C 2.346 178.205 175.800 0.098 0.000 1.097 401 F CA 0.568 58.623 58.000 0.091 0.000 1.264 401 F CB -0.629 38.405 39.000 0.056 0.000 1.001 401 F HN 0.018 nan 8.300 nan 0.000 0.479 402 L N -0.293 120.891 121.223 -0.066 0.000 2.017 402 L HA -0.160 4.181 4.340 0.003 0.000 0.208 402 L C 2.705 179.535 176.870 -0.068 0.000 1.073 402 L CA 2.204 56.957 54.840 -0.144 0.000 0.745 402 L CB -1.368 40.665 42.059 -0.044 0.000 0.894 402 L HN 0.247 nan 8.230 nan 0.000 0.432 403 S N -0.670 115.049 115.700 0.031 0.000 2.370 403 S HA -0.213 4.258 4.470 0.003 0.000 0.226 403 S C 2.028 176.742 174.600 0.191 0.000 1.033 403 S CA 1.834 60.110 58.200 0.126 0.000 1.011 403 S CB -0.470 62.819 63.200 0.150 0.000 0.852 403 S HN 0.473 nan 8.310 nan 0.000 0.457 404 I N 1.206 121.827 120.570 0.084 0.000 2.127 404 I HA -0.221 3.951 4.170 0.003 0.000 0.241 404 I C 2.282 178.417 176.117 0.030 0.000 1.075 404 I CA 1.334 62.665 61.300 0.052 0.000 1.334 404 I CB -0.455 37.607 38.000 0.103 0.000 1.040 404 I HN 0.294 nan 8.210 nan 0.000 0.405 405 L N -0.093 121.070 121.223 -0.099 0.000 2.042 405 L HA -0.265 4.077 4.340 0.003 0.000 0.210 405 L C 2.667 179.507 176.870 -0.050 0.000 1.076 405 L CA 1.505 56.275 54.840 -0.117 0.000 0.749 405 L CB -0.704 41.200 42.059 -0.259 0.000 0.893 405 L HN 0.310 nan 8.230 nan 0.000 0.432 406 Q N -0.910 118.870 119.800 -0.033 0.000 2.181 406 Q HA -0.239 4.102 4.340 0.003 0.000 0.205 406 Q C 2.114 178.064 176.000 -0.083 0.000 0.980 406 Q CA 1.651 57.422 55.803 -0.053 0.000 0.862 406 Q CB -0.167 28.536 28.738 -0.058 0.000 0.905 406 Q HN 0.576 nan 8.270 nan 0.000 0.429 407 H N -0.618 118.413 119.070 -0.065 0.000 2.423 407 H HA -0.076 4.481 4.556 0.002 0.000 0.297 407 H C 1.524 176.791 175.328 -0.101 0.000 1.075 407 H CA 0.821 56.827 56.048 -0.070 0.000 1.342 407 H CB 0.157 29.887 29.762 -0.054 0.000 1.395 407 H HN 0.071 nan 8.280 nan 0.000 0.530 408 L N -0.211 121.017 121.223 0.009 0.000 2.275 408 L HA -0.100 4.242 4.340 0.003 0.000 0.215 408 L C 1.531 178.384 176.870 -0.027 0.000 1.119 408 L CA 0.985 55.780 54.840 -0.074 0.000 0.790 408 L CB -0.467 41.562 42.059 -0.050 0.000 0.919 408 L HN 0.243 nan 8.230 nan 0.000 0.443 409 L N -1.523 119.680 121.223 -0.034 0.000 2.093 409 L HA -0.149 4.193 4.340 0.003 0.000 0.208 409 L C 2.300 179.130 176.870 -0.066 0.000 1.085 409 L CA 1.396 56.213 54.840 -0.039 0.000 0.755 409 L CB -0.678 41.346 42.059 -0.058 0.000 0.904 409 L HN 0.186 nan 8.230 nan 0.000 0.435 410 L N -0.396 120.766 121.223 -0.101 0.000 2.141 410 L HA -0.062 4.279 4.340 0.003 0.000 0.209 410 L C 0.887 177.650 176.870 -0.179 0.000 1.094 410 L CA 0.031 54.793 54.840 -0.130 0.000 0.763 410 L CB -0.232 41.739 42.059 -0.147 0.000 0.908 410 L HN 0.166 nan 8.230 nan 0.000 0.437 411 V N 1.077 120.856 119.914 -0.226 0.000 2.539 411 V HA -0.105 4.017 4.120 0.003 0.000 0.294 411 V C 0.784 176.700 176.094 -0.296 0.000 0.994 411 V CA -0.540 61.498 62.300 -0.436 0.000 1.169 411 V CB -0.599 31.036 31.823 -0.313 0.000 0.898 411 V HN 0.465 nan 8.190 nan 0.000 0.471 412 R N 3.337 123.619 120.500 -0.363 0.000 2.734 412 R HA 0.144 4.486 4.340 0.003 0.000 0.266 412 R C 0.276 176.536 176.300 -0.067 0.000 1.044 412 R CA -0.147 55.860 56.100 -0.154 0.000 1.128 412 R CB 0.154 30.393 30.300 -0.101 0.000 1.010 412 R HN 0.740 nan 8.270 nan 0.000 0.461 413 N N 1.467 120.150 118.700 -0.028 0.000 2.466 413 N HA 0.041 4.782 4.740 0.003 0.000 0.263 413 N C -1.710 173.820 175.510 0.034 0.000 1.178 413 N CA 0.043 53.095 53.050 0.003 0.000 0.983 413 N CB 0.171 38.657 38.487 -0.001 0.000 1.331 413 N HN 0.689 nan 8.380 nan 0.000 0.500 414 D N 1.441 121.874 120.400 0.055 0.000 2.970 414 D HA 0.069 4.710 4.640 0.003 0.000 0.230 414 D C 0.471 176.838 176.300 0.112 0.000 1.276 414 D CA -0.636 53.420 54.000 0.093 0.000 0.910 414 D CB 0.596 41.454 40.800 0.098 0.000 1.590 414 D HN 0.234 nan 8.370 nan 0.000 0.551 415 Y N 3.249 123.566 120.300 0.029 0.000 2.193 415 Y HA -0.178 4.375 4.550 0.004 0.000 0.285 415 Y C 1.292 177.213 175.900 0.035 0.000 1.166 415 Y CA 2.029 60.142 58.100 0.022 0.000 1.181 415 Y CB 0.373 38.841 38.460 0.013 0.000 0.976 415 Y HN 0.529 nan 8.280 nan 0.000 0.520 416 E N -1.076 119.161 120.200 0.061 0.000 2.251 416 E HA 0.094 4.446 4.350 0.003 0.000 0.194 416 E C 2.263 178.875 176.600 0.019 0.000 0.964 416 E CA 0.599 57.001 56.400 0.003 0.000 0.868 416 E CB -0.138 29.633 29.700 0.118 0.000 0.828 416 E HN 0.464 nan 8.360 nan 0.000 0.481 417 A N 2.091 124.964 122.820 0.087 0.000 1.970 417 A HA -0.096 4.226 4.320 0.003 0.000 0.216 417 A C 2.175 179.927 177.584 0.280 0.000 1.170 417 A CA 0.771 52.906 52.037 0.164 0.000 0.645 417 A CB -0.327 18.807 19.000 0.224 0.000 0.816 417 A HN 0.008 nan 8.150 nan 0.000 0.447 418 R N 0.112 120.730 120.500 0.195 0.000 2.082 418 R HA -0.116 4.225 4.340 0.003 0.000 0.234 418 R C -0.996 175.462 176.300 0.263 0.000 1.136 418 R CA 2.002 58.241 56.100 0.232 0.000 0.935 418 R CB -1.350 28.999 30.300 0.081 0.000 0.842 418 R HN 0.315 nan 8.270 nan 0.000 0.430 419 P HA -0.112 nan 4.420 nan 0.000 0.221 419 P C 0.676 178.053 177.300 0.128 0.000 1.145 419 P CA 1.362 64.493 63.100 0.052 0.000 0.795 419 P CB -0.061 31.595 31.700 -0.074 0.000 0.775 420 Q N -2.571 117.299 119.800 0.117 0.000 2.212 420 Q HA -0.090 4.252 4.340 0.003 0.000 0.199 420 Q C 1.726 177.759 176.000 0.056 0.000 0.950 420 Q CA 0.880 56.717 55.803 0.056 0.000 0.863 420 Q CB -0.408 28.324 28.738 -0.011 0.000 0.944 420 Q HN 0.325 nan 8.270 nan 0.000 0.465 421 Y N -0.596 119.757 120.300 0.088 0.000 2.145 421 Y HA -0.263 4.288 4.550 0.002 0.000 0.286 421 Y C 1.805 177.723 175.900 0.031 0.000 1.145 421 Y CA 1.496 59.627 58.100 0.051 0.000 1.148 421 Y CB -0.187 38.302 38.460 0.049 0.000 0.981 421 Y HN 0.130 nan 8.280 nan 0.000 0.507 422 Y N -0.156 120.248 120.300 0.173 0.000 2.352 422 Y HA -0.187 4.363 4.550 -0.000 0.000 0.292 422 Y C 2.436 178.381 175.900 0.075 0.000 1.136 422 Y CA 1.355 59.521 58.100 0.109 0.000 1.227 422 Y CB -0.253 38.255 38.460 0.080 0.000 0.991 422 Y HN 0.016 nan 8.280 nan 0.000 0.545 423 K N -0.019 120.495 120.400 0.190 0.000 2.031 423 K HA -0.165 4.157 4.320 0.003 0.000 0.205 423 K C 2.009 178.645 176.600 0.060 0.000 1.049 423 K CA 1.107 57.456 56.287 0.103 0.000 0.939 423 K CB -0.386 32.153 32.500 0.066 0.000 0.717 423 K HN 0.253 nan 8.250 nan 0.000 0.438 424 L N 1.519 122.762 121.223 0.033 0.000 2.056 424 L HA -0.095 4.247 4.340 0.003 0.000 0.207 424 L C 2.028 178.905 176.870 0.011 0.000 1.078 424 L CA 1.238 56.078 54.840 0.001 0.000 0.749 424 L CB -0.190 41.838 42.059 -0.051 0.000 0.901 424 L HN 0.191 nan 8.230 nan 0.000 0.433 425 I N -0.550 120.031 120.570 0.019 0.000 2.127 425 I HA -0.322 3.849 4.170 0.003 0.000 0.241 425 I C 2.595 178.729 176.117 0.027 0.000 1.075 425 I CA 1.755 63.057 61.300 0.004 0.000 1.334 425 I CB -0.475 37.490 38.000 -0.058 0.000 1.040 425 I HN 0.391 nan 8.210 nan 0.000 0.405 426 E N 0.846 121.078 120.200 0.054 0.000 2.118 426 E HA -0.304 4.048 4.350 0.003 0.000 0.195 426 E C 1.977 178.606 176.600 0.049 0.000 0.992 426 E CA 1.733 58.173 56.400 0.067 0.000 0.804 426 E CB 0.036 29.791 29.700 0.091 0.000 0.741 426 E HN 0.440 nan 8.360 nan 0.000 0.458 427 E N 0.029 120.252 120.200 0.039 0.000 2.051 427 E HA -0.166 4.186 4.350 0.003 0.000 0.192 427 E C 2.212 178.829 176.600 0.028 0.000 0.991 427 E CA 1.427 57.845 56.400 0.030 0.000 0.799 427 E CB -0.494 29.218 29.700 0.019 0.000 0.748 427 E HN 0.319 nan 8.360 nan 0.000 0.449 428 C N -0.569 118.743 119.300 0.021 0.000 2.429 428 C HA -0.093 4.369 4.460 0.003 0.000 0.277 428 C C 2.558 177.566 174.990 0.031 0.000 1.262 428 C CA 0.974 60.003 59.018 0.018 0.000 1.733 428 C CB -0.855 26.887 27.740 0.003 0.000 2.010 428 C HN 0.288 nan 8.230 nan 0.000 0.483 429 V N 0.101 120.036 119.914 0.036 0.000 2.515 429 V HA -0.142 3.980 4.120 0.003 0.000 0.250 429 V C 2.735 178.859 176.094 0.051 0.000 1.058 429 V CA 2.250 64.577 62.300 0.046 0.000 1.064 429 V CB -0.963 30.892 31.823 0.054 0.000 0.675 429 V HN 0.664 nan 8.190 nan 0.000 0.461 430 S N -0.908 114.821 115.700 0.048 0.000 2.368 430 S HA -0.217 4.255 4.470 0.003 0.000 0.225 430 S C 2.077 176.716 174.600 0.066 0.000 1.030 430 S CA 1.415 59.645 58.200 0.050 0.000 0.999 430 S CB -0.163 63.063 63.200 0.043 0.000 0.844 430 S HN 0.614 nan 8.310 nan 0.000 0.459 431 Q N -0.117 119.723 119.800 0.065 0.000 2.123 431 Q HA -0.002 4.340 4.340 0.003 0.000 0.199 431 Q C 2.110 178.185 176.000 0.125 0.000 0.966 431 Q CA 0.975 56.827 55.803 0.082 0.000 0.845 431 Q CB -0.331 28.442 28.738 0.059 0.000 0.907 431 Q HN 0.507 nan 8.270 nan 0.000 0.439 432 I N -0.274 120.353 120.570 0.094 0.000 2.353 432 I HA -0.184 3.988 4.170 0.003 0.000 0.248 432 I C 2.245 178.418 176.117 0.094 0.000 1.119 432 I CA 0.782 62.133 61.300 0.084 0.000 1.417 432 I CB -0.303 37.732 38.000 0.058 0.000 1.078 432 I HN -0.083 nan 8.210 nan 0.000 0.421 433 V N -0.369 119.599 119.914 0.089 0.000 2.379 433 V HA -0.049 4.073 4.120 0.003 0.000 0.243 433 V C 1.535 177.690 176.094 0.102 0.000 1.035 433 V CA 0.950 63.297 62.300 0.080 0.000 1.035 433 V CB -0.171 31.683 31.823 0.052 0.000 0.673 433 V HN 0.231 nan 8.190 nan 0.000 0.457 434 L N 0.553 121.845 121.223 0.115 0.000 3.035 434 L HA 0.264 4.605 4.340 0.003 0.000 0.232 434 L C 0.282 177.306 176.870 0.257 0.000 1.341 434 L CA -0.373 54.554 54.840 0.145 0.000 1.177 434 L CB -0.468 41.647 42.059 0.093 0.000 1.555 434 L HN 0.398 nan 8.230 nan 0.000 0.473 435 H N 2.296 121.436 119.070 0.118 0.000 3.004 435 H HA 0.018 4.575 4.556 0.002 0.000 0.316 435 H C 0.279 175.688 175.328 0.134 0.000 1.014 435 H CA 0.252 56.347 56.048 0.078 0.000 1.454 435 H CB 0.520 30.284 29.762 0.004 0.000 1.472 435 H HN 0.303 nan 8.280 nan 0.000 0.571 436 K N 3.019 123.265 120.400 -0.256 0.000 2.138 436 K HA 0.086 4.408 4.320 0.003 0.000 0.251 436 K C -0.028 176.425 176.600 -0.245 0.000 1.015 436 K CA -0.116 55.935 56.287 -0.392 0.000 0.917 436 K CB 0.755 32.768 32.500 -0.812 0.000 1.021 436 K HN 0.918 nan 8.250 nan 0.000 0.485 437 N N -1.035 117.552 118.700 -0.189 0.000 2.994 437 N HA -0.138 4.604 4.740 0.003 0.000 0.221 437 N C 0.226 175.732 175.510 -0.006 0.000 0.900 437 N CA 1.261 54.266 53.050 -0.076 0.000 1.008 437 N CB -1.446 37.021 38.487 -0.032 0.000 1.053 437 N HN 1.086 nan 8.380 nan 0.000 0.580 438 G N 0.104 108.951 108.800 0.078 0.000 2.314 438 G HA2 -0.186 3.775 3.960 0.003 0.000 0.292 438 G HA3 -0.186 3.775 3.960 0.003 0.000 0.292 438 G C -0.007 174.929 174.900 0.060 0.000 1.059 438 G CA 1.140 46.291 45.100 0.085 0.000 0.982 438 G HN 1.188 nan 8.290 nan 0.000 0.505 439 T N -2.420 112.199 114.554 0.109 0.000 2.883 439 T HA 0.613 4.965 4.350 0.003 0.000 0.301 439 T C -0.565 174.145 174.700 0.017 0.000 1.158 439 T CA -0.852 61.287 62.100 0.065 0.000 1.007 439 T CB 2.390 71.297 68.868 0.064 0.000 1.186 439 T HN 0.005 nan 8.240 nan 0.000 0.499 440 D N 2.309 122.661 120.400 -0.079 0.000 2.378 440 D HA 0.328 4.970 4.640 0.003 0.000 0.238 440 D C -2.223 173.720 176.300 -0.595 0.000 1.180 440 D CA -0.987 52.869 54.000 -0.240 0.000 0.895 440 D CB 0.245 40.949 40.800 -0.161 0.000 1.192 440 D HN 0.337 nan 8.370 nan 0.000 0.438 441 P HA 0.069 nan 4.420 nan 0.000 0.271 441 P C -0.486 176.220 177.300 -0.989 0.000 1.218 441 P CA -0.309 62.165 63.100 -1.044 0.000 0.780 441 P CB 0.407 31.644 31.700 -0.772 0.000 0.901 442 D N 1.302 121.342 120.400 -0.601 0.000 2.349 442 D HA 0.030 4.672 4.640 0.003 0.000 0.266 442 D C 0.169 176.263 176.300 -0.344 0.000 1.293 442 D CA 0.176 53.933 54.000 -0.405 0.000 0.926 442 D CB -0.315 40.356 40.800 -0.215 0.000 1.090 442 D HN 0.167 nan 8.370 nan 0.000 0.502 443 F N 2.386 122.295 119.950 -0.068 0.000 2.771 443 F HA 0.035 4.563 4.527 0.002 0.000 0.299 443 F C 2.026 177.803 175.800 -0.037 0.000 1.177 443 F CA 0.355 58.321 58.000 -0.056 0.000 1.450 443 F CB 0.016 38.986 39.000 -0.050 0.000 1.114 443 F HN 0.327 nan 8.300 nan 0.000 0.587 444 K N -0.588 119.863 120.400 0.085 0.000 2.323 444 K HA 0.066 4.388 4.320 0.003 0.000 0.197 444 K C 0.624 177.242 176.600 0.030 0.000 1.043 444 K CA 0.215 56.536 56.287 0.057 0.000 0.997 444 K CB -0.519 32.005 32.500 0.040 0.000 0.807 444 K HN 0.200 nan 8.250 nan 0.000 0.497 445 C N 2.561 121.861 119.300 0.000 0.000 2.651 445 C HA 0.171 4.633 4.460 0.003 0.000 0.410 445 C C 1.557 176.561 174.990 0.024 0.000 1.372 445 C CA -0.083 58.935 59.018 0.000 0.000 1.707 445 C CB -0.366 27.352 27.740 -0.037 0.000 2.501 445 C HN 0.317 nan 8.230 nan 0.000 0.598 446 R N 1.558 122.086 120.500 0.047 0.000 2.362 446 R HA 0.262 4.604 4.340 0.003 0.000 0.227 446 R C -0.060 176.283 176.300 0.071 0.000 0.905 446 R CA 0.243 56.373 56.100 0.051 0.000 1.067 446 R CB -0.304 30.026 30.300 0.051 0.000 1.078 446 R HN 0.923 nan 8.270 nan 0.000 0.516 447 H N -0.827 118.241 119.070 -0.004 0.000 2.538 447 H HA 0.574 5.132 4.556 0.004 0.000 0.353 447 H C -1.320 174.004 175.328 -0.007 0.000 1.109 447 H CA -0.636 55.410 56.048 -0.003 0.000 1.192 447 H CB 0.905 30.665 29.762 -0.003 0.000 1.555 447 H HN -0.089 nan 8.280 nan 0.000 0.518 448 L N 4.087 125.197 121.223 -0.188 0.000 2.408 448 L HA 0.348 4.690 4.340 0.003 0.000 0.268 448 L C -0.679 176.174 176.870 -0.028 0.000 0.986 448 L CA -0.732 54.088 54.840 -0.033 0.000 0.820 448 L CB 2.231 44.258 42.059 -0.055 0.000 1.303 448 L HN 0.597 nan 8.230 nan 0.000 0.411 449 Q N 3.270 123.117 119.800 0.078 0.000 2.241 449 Q HA 0.484 4.826 4.340 0.003 0.000 0.254 449 Q C -1.160 174.855 176.000 0.025 0.000 0.917 449 Q CA -0.648 55.194 55.803 0.064 0.000 0.919 449 Q CB 1.615 30.403 28.738 0.083 0.000 1.237 449 Q HN 0.467 nan 8.270 nan 0.000 0.434 450 I N 5.170 125.746 120.570 0.011 0.000 2.668 450 I HA 0.135 4.307 4.170 0.003 0.000 0.276 450 I C -0.849 175.271 176.117 0.006 0.000 1.139 450 I CA -0.776 60.528 61.300 0.006 0.000 1.133 450 I CB 0.270 38.267 38.000 -0.006 0.000 1.327 450 I HN 0.676 nan 8.210 nan 0.000 0.520 451 D N 4.853 125.257 120.400 0.008 0.000 2.345 451 D HA 0.191 4.833 4.640 0.003 0.000 0.247 451 D C 1.029 177.331 176.300 0.005 0.000 1.108 451 D CA -0.387 53.617 54.000 0.005 0.000 0.894 451 D CB 1.589 42.391 40.800 0.003 0.000 1.203 451 D HN 0.198 nan 8.370 nan 0.000 0.430 452 I N 0.000 120.572 120.570 0.003 0.000 2.984 452 I HA 0.000 4.172 4.170 0.003 0.000 0.288 452 I CA 0.000 61.302 61.300 0.003 0.000 1.566 452 I CB 0.000 38.002 38.000 0.004 0.000 1.214 452 I HN 0.000 nan 8.210 nan 0.000 0.494