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 1h1s_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 175.926 176.094 -0.279 0.000 1.182 175 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 175 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 176 P HA -0.095 nan 4.420 nan 0.000 0.245 176 P C 0.950 178.081 177.300 -0.282 0.000 1.203 176 P CA 1.172 63.825 63.100 -0.744 0.000 0.754 176 P CB 0.055 31.456 31.700 -0.499 0.000 0.896 177 D N -1.592 118.655 120.400 -0.255 0.000 2.144 177 D HA -0.148 4.492 4.640 0.000 0.000 0.200 177 D C 1.043 177.117 176.300 -0.375 0.000 0.978 177 D CA 1.352 55.133 54.000 -0.365 0.000 0.833 177 D CB -0.227 40.240 40.800 -0.554 0.000 0.961 177 D HN 0.362 nan 8.370 nan 0.000 0.470 178 Y N 0.050 120.397 120.300 0.078 0.000 2.462 178 Y HA 0.070 4.621 4.550 0.000 0.000 0.261 178 Y C 1.928 177.948 175.900 0.199 0.000 1.146 178 Y CA -0.061 58.108 58.100 0.115 0.000 1.283 178 Y CB -0.286 38.231 38.460 0.095 0.000 1.090 178 Y HN -0.010 nan 8.280 nan 0.000 0.526 179 H N 0.128 119.282 119.070 0.140 0.000 2.390 179 H HA -0.165 4.391 4.556 0.000 0.000 0.298 179 H C 1.914 177.336 175.328 0.158 0.000 1.106 179 H CA 1.862 57.989 56.048 0.131 0.000 1.297 179 H CB 0.072 29.886 29.762 0.085 0.000 1.375 179 H HN 0.283 nan 8.280 nan 0.000 0.509 180 E N -0.137 120.215 120.200 0.254 0.000 2.086 180 E HA -0.069 4.281 4.350 0.000 0.000 0.190 180 E C 1.712 178.453 176.600 0.234 0.000 0.975 180 E CA 0.764 57.295 56.400 0.219 0.000 0.813 180 E CB 0.109 29.894 29.700 0.142 0.000 0.768 180 E HN 0.401 nan 8.360 nan 0.000 0.457 181 D N 0.298 120.825 120.400 0.211 0.000 2.087 181 D HA -0.188 4.452 4.640 0.000 0.000 0.192 181 D C 2.018 178.436 176.300 0.198 0.000 0.993 181 D CA 1.140 55.255 54.000 0.192 0.000 0.828 181 D CB -0.405 40.508 40.800 0.189 0.000 0.968 181 D HN 0.239 nan 8.370 nan 0.000 0.448 182 I N 0.400 121.087 120.570 0.195 0.000 2.151 182 I HA -0.334 3.836 4.170 0.000 0.000 0.243 182 I C 2.468 178.677 176.117 0.154 0.000 1.080 182 I CA 1.460 62.858 61.300 0.163 0.000 1.339 182 I CB -0.420 37.643 38.000 0.105 0.000 1.039 182 I HN 0.101 nan 8.210 nan 0.000 0.409 183 H N 0.732 119.862 119.070 0.100 0.000 2.319 183 H HA -0.188 4.369 4.556 0.000 0.000 0.297 183 H C 2.231 177.660 175.328 0.170 0.000 1.097 183 H CA 2.489 58.604 56.048 0.112 0.000 1.285 183 H CB -0.213 29.639 29.762 0.149 0.000 1.368 183 H HN 0.147 nan 8.280 nan 0.000 0.495 184 T N -0.153 114.478 114.554 0.129 0.000 2.788 184 T HA -0.181 4.169 4.350 0.000 0.000 0.268 184 T C 1.512 176.273 174.700 0.101 0.000 1.044 184 T CA 1.361 63.523 62.100 0.104 0.000 1.139 184 T CB -0.619 68.352 68.868 0.173 0.000 0.867 184 T HN 0.400 nan 8.240 nan 0.000 0.454 185 Y N 1.815 122.116 120.300 0.000 0.000 2.114 185 Y HA -0.062 4.488 4.550 0.000 0.000 0.284 185 Y C 1.993 177.885 175.900 -0.015 0.000 1.143 185 Y CA 0.999 59.098 58.100 -0.002 0.000 1.135 185 Y CB -0.696 37.764 38.460 -0.000 0.000 0.980 185 Y HN 0.133 nan 8.280 nan 0.000 0.499 186 L N -0.466 120.687 121.223 -0.117 0.000 2.131 186 L HA -0.231 4.109 4.340 0.000 0.000 0.210 186 L C 2.616 179.491 176.870 0.007 0.000 1.092 186 L CA 1.031 55.765 54.840 -0.176 0.000 0.759 186 L CB -0.506 41.382 42.059 -0.284 0.000 0.903 186 L HN 0.062 nan 8.230 nan 0.000 0.435 187 R N 0.208 120.714 120.500 0.010 0.000 2.081 187 R HA -0.192 4.148 4.340 0.000 0.000 0.235 187 R C 2.082 178.375 176.300 -0.011 0.000 1.131 187 R CA 1.540 57.653 56.100 0.021 0.000 0.960 187 R CB -0.541 29.717 30.300 -0.069 0.000 0.856 187 R HN 0.546 nan 8.270 nan 0.000 0.436 188 E N -0.165 120.005 120.200 -0.050 0.000 2.072 188 E HA -0.120 4.230 4.350 0.000 0.000 0.190 188 E C 1.444 177.969 176.600 -0.124 0.000 0.982 188 E CA 0.831 57.195 56.400 -0.060 0.000 0.803 188 E CB 0.132 29.822 29.700 -0.017 0.000 0.755 188 E HN 0.045 nan 8.360 nan 0.000 0.453 189 M N 1.314 120.759 119.600 -0.257 0.000 2.492 189 M HA -0.046 4.434 4.480 0.000 0.000 0.262 189 M C 1.938 178.178 176.300 -0.101 0.000 1.090 189 M CA 1.064 56.215 55.300 -0.248 0.000 1.110 189 M CB -0.581 31.753 32.600 -0.444 0.000 1.407 189 M HN 0.302 nan 8.290 nan 0.000 0.470 190 E N 0.069 120.252 120.200 -0.028 0.000 2.418 190 E HA -0.053 4.297 4.350 0.000 0.000 0.197 190 E C 1.537 178.145 176.600 0.014 0.000 1.026 190 E CA 0.810 57.229 56.400 0.032 0.000 0.862 190 E CB -0.214 29.555 29.700 0.115 0.000 0.799 190 E HN 0.267 nan 8.360 nan 0.000 0.518 191 V N 1.659 121.571 119.914 -0.003 0.000 2.488 191 V HA -0.151 3.969 4.120 0.000 0.000 0.246 191 V C 2.046 178.136 176.094 -0.005 0.000 1.046 191 V CA 1.792 64.093 62.300 0.001 0.000 1.053 191 V CB -0.285 31.541 31.823 0.004 0.000 0.679 191 V HN 0.233 nan 8.190 nan 0.000 0.458 192 K N -0.555 119.834 120.400 -0.020 0.000 2.366 192 K HA -0.014 4.306 4.320 0.000 0.000 0.198 192 K C 1.629 178.223 176.600 -0.010 0.000 1.044 192 K CA 1.078 57.355 56.287 -0.016 0.000 0.973 192 K CB -0.203 32.283 32.500 -0.023 0.000 0.767 192 K HN 0.424 nan 8.250 nan 0.000 0.475 193 C N 1.319 120.613 119.300 -0.009 0.000 2.906 193 C HA 0.161 4.621 4.460 0.000 0.000 0.274 193 C C 0.783 175.783 174.990 0.018 0.000 1.257 193 C CA -0.810 58.210 59.018 0.003 0.000 1.695 193 C CB -0.715 27.024 27.740 -0.001 0.000 1.958 193 C HN 0.273 nan 8.230 nan 0.000 0.619 194 K N 3.068 123.479 120.400 0.018 0.000 2.378 194 K HA 0.167 4.487 4.320 0.000 0.000 0.288 194 K C -2.015 174.605 176.600 0.032 0.000 1.057 194 K CA -0.828 55.477 56.287 0.029 0.000 0.971 194 K CB 0.587 33.102 32.500 0.025 0.000 0.975 194 K HN 0.174 nan 8.250 nan 0.000 0.475 195 P HA -0.070 nan 4.420 nan 0.000 0.271 195 P C -1.156 176.189 177.300 0.076 0.000 1.238 195 P CA -0.054 63.079 63.100 0.055 0.000 0.794 195 P CB 0.307 32.067 31.700 0.099 0.000 0.959 196 K N 0.348 120.803 120.400 0.092 0.000 2.310 196 K HA 0.177 4.497 4.320 0.000 0.000 0.290 196 K C 0.529 177.220 176.600 0.151 0.000 1.077 196 K CA -0.446 55.899 56.287 0.096 0.000 0.922 196 K CB 0.079 32.621 32.500 0.070 0.000 1.057 196 K HN 0.033 nan 8.250 nan 0.000 0.479 197 V N 3.515 123.469 119.914 0.066 0.000 2.660 197 V HA -0.175 3.945 4.120 0.000 0.000 0.257 197 V C 1.565 177.642 176.094 -0.028 0.000 1.088 197 V CA 2.050 64.358 62.300 0.013 0.000 1.106 197 V CB -0.536 31.263 31.823 -0.040 0.000 0.686 197 V HN 1.033 nan 8.190 nan 0.000 0.481 198 G N -1.545 107.254 108.800 -0.002 0.000 3.899 198 G HA2 0.141 4.101 3.960 0.000 0.000 0.293 198 G HA3 0.141 4.101 3.960 0.000 0.000 0.293 198 G C 0.765 175.655 174.900 -0.017 0.000 1.054 198 G CA 0.206 45.279 45.100 -0.045 0.000 0.846 198 G HN 0.602 nan 8.290 nan 0.000 0.525 199 Y N -0.779 119.512 120.300 -0.014 0.000 2.224 199 Y HA 0.011 4.561 4.550 0.000 0.000 0.289 199 Y C 2.258 178.155 175.900 -0.005 0.000 1.146 199 Y CA 1.231 59.325 58.100 -0.010 0.000 1.182 199 Y CB -0.256 38.201 38.460 -0.005 0.000 0.983 199 Y HN 0.176 nan 8.280 nan 0.000 0.524 200 M N 1.264 120.607 119.600 -0.428 0.000 2.213 200 M HA -0.125 4.355 4.480 0.000 0.000 0.263 200 M C 2.220 178.477 176.300 -0.071 0.000 1.062 200 M CA 1.534 56.697 55.300 -0.228 0.000 1.105 200 M CB -0.564 31.839 32.600 -0.328 0.000 1.385 200 M HN 0.229 nan 8.290 nan 0.000 0.417 201 K N 0.340 120.693 120.400 -0.078 0.000 2.211 201 K HA -0.159 4.161 4.320 0.000 0.000 0.204 201 K C 1.153 177.750 176.600 -0.006 0.000 1.047 201 K CA 1.405 57.668 56.287 -0.040 0.000 0.935 201 K CB -0.091 32.381 32.500 -0.046 0.000 0.728 201 K HN 0.351 nan 8.250 nan 0.000 0.452 202 K N 0.493 120.905 120.400 0.021 0.000 2.417 202 K HA 0.089 4.409 4.320 0.000 0.000 0.196 202 K C 0.082 176.714 176.600 0.053 0.000 1.023 202 K CA -0.011 56.299 56.287 0.037 0.000 1.122 202 K CB 0.550 33.079 32.500 0.048 0.000 0.850 202 K HN 0.035 nan 8.250 nan 0.000 0.521 203 Q N 1.026 120.866 119.800 0.066 0.000 2.368 203 Q HA 0.131 4.471 4.340 0.000 0.000 0.256 203 Q C -1.879 174.146 176.000 0.042 0.000 0.980 203 Q CA -1.814 54.032 55.803 0.072 0.000 0.887 203 Q CB 1.437 30.247 28.738 0.120 0.000 1.221 203 Q HN 0.028 nan 8.270 nan 0.000 0.458 204 P HA -0.141 nan 4.420 nan 0.000 0.218 204 P C 0.429 177.741 177.300 0.020 0.000 1.149 204 P CA 1.274 64.386 63.100 0.020 0.000 0.817 204 P CB 0.617 32.326 31.700 0.016 0.000 0.785 205 D N -0.903 119.514 120.400 0.029 0.000 2.454 205 D HA 0.106 4.746 4.640 0.000 0.000 0.214 205 D C 0.878 177.198 176.300 0.033 0.000 1.088 205 D CA -0.126 53.890 54.000 0.027 0.000 0.855 205 D CB 0.218 41.035 40.800 0.029 0.000 1.025 205 D HN 0.181 nan 8.370 nan 0.000 0.502 206 I N -0.695 119.903 120.570 0.046 0.000 2.607 206 I HA 0.628 4.798 4.170 0.000 0.000 0.305 206 I C -0.188 175.953 176.117 0.039 0.000 0.995 206 I CA -0.669 60.664 61.300 0.054 0.000 1.148 206 I CB 2.047 40.098 38.000 0.084 0.000 1.323 206 I HN -0.176 nan 8.210 nan 0.000 0.461 207 T N -0.137 114.435 114.554 0.030 0.000 2.864 207 T HA 0.375 4.726 4.350 0.000 0.000 0.289 207 T C 0.509 175.212 174.700 0.006 0.000 1.082 207 T CA -0.807 61.296 62.100 0.005 0.000 1.009 207 T CB 1.344 70.213 68.868 0.001 0.000 1.234 207 T HN 0.581 nan 8.240 nan 0.000 0.526 208 N N 0.665 119.354 118.700 -0.018 0.000 2.223 208 N HA -0.088 4.652 4.740 0.000 0.000 0.185 208 N C 2.030 177.556 175.510 0.027 0.000 1.016 208 N CA 1.496 54.539 53.050 -0.011 0.000 0.863 208 N CB -0.483 37.985 38.487 -0.032 0.000 0.983 208 N HN 0.680 nan 8.380 nan 0.000 0.429 209 S N 0.489 116.203 115.700 0.023 0.000 2.357 209 S HA -0.029 4.441 4.470 0.000 0.000 0.221 209 S C 1.930 176.561 174.600 0.051 0.000 1.031 209 S CA 0.700 58.924 58.200 0.039 0.000 0.982 209 S CB -0.070 63.142 63.200 0.020 0.000 0.853 209 S HN 0.194 nan 8.310 nan 0.000 0.458 210 M N 1.125 120.750 119.600 0.043 0.000 2.108 210 M HA -0.122 4.358 4.480 0.000 0.000 0.261 210 M C 2.571 178.913 176.300 0.069 0.000 1.066 210 M CA 1.978 57.307 55.300 0.049 0.000 1.107 210 M CB -0.638 31.988 32.600 0.042 0.000 1.356 210 M HN 0.387 nan 8.290 nan 0.000 0.406 211 R N 0.960 121.506 120.500 0.077 0.000 2.105 211 R HA -0.139 4.201 4.340 0.000 0.000 0.239 211 R C 2.178 178.537 176.300 0.098 0.000 1.135 211 R CA 1.636 57.795 56.100 0.098 0.000 0.967 211 R CB -0.276 30.087 30.300 0.105 0.000 0.861 211 R HN 0.368 nan 8.270 nan 0.000 0.442 212 A N 1.401 124.278 122.820 0.094 0.000 1.877 212 A HA -0.128 4.193 4.320 0.000 0.000 0.216 212 A C 2.186 179.836 177.584 0.110 0.000 1.186 212 A CA 1.509 53.610 52.037 0.107 0.000 0.620 212 A CB -0.533 18.561 19.000 0.158 0.000 0.822 212 A HN 0.381 nan 8.150 nan 0.000 0.443 213 I N -0.729 119.906 120.570 0.109 0.000 2.264 213 I HA -0.257 3.913 4.170 0.000 0.000 0.248 213 I C 2.461 178.665 176.117 0.145 0.000 1.111 213 I CA 1.345 62.711 61.300 0.111 0.000 1.382 213 I CB -0.353 37.692 38.000 0.075 0.000 1.060 213 I HN 0.413 nan 8.210 nan 0.000 0.418 214 L N 0.653 121.961 121.223 0.141 0.000 2.005 214 L HA -0.118 4.222 4.340 0.000 0.000 0.207 214 L C 2.410 179.438 176.870 0.262 0.000 1.072 214 L CA 1.787 56.752 54.840 0.208 0.000 0.744 214 L CB -0.529 41.629 42.059 0.165 0.000 0.895 214 L HN -0.033 nan 8.230 nan 0.000 0.433 215 V N -0.097 119.914 119.914 0.161 0.000 2.490 215 V HA -0.297 3.823 4.120 0.000 0.000 0.250 215 V C 2.287 178.435 176.094 0.091 0.000 1.061 215 V CA 1.892 64.254 62.300 0.103 0.000 1.064 215 V CB -0.972 30.878 31.823 0.045 0.000 0.670 215 V HN 0.543 nan 8.190 nan 0.000 0.461 216 D N -0.981 119.487 120.400 0.113 0.000 2.097 216 D HA -0.264 4.376 4.640 0.000 0.000 0.195 216 D C 1.859 178.257 176.300 0.163 0.000 0.989 216 D CA 1.623 55.687 54.000 0.106 0.000 0.827 216 D CB -0.218 40.651 40.800 0.115 0.000 0.966 216 D HN 0.550 nan 8.370 nan 0.000 0.456 217 W N 0.813 122.136 121.300 0.038 0.000 2.363 217 W HA -0.092 4.568 4.660 0.000 0.000 0.296 217 W C 1.643 178.198 176.519 0.060 0.000 1.212 217 W CA 1.186 58.560 57.345 0.049 0.000 1.260 217 W CB -0.306 29.185 29.460 0.052 0.000 1.131 217 W HN 0.042 nan 8.180 nan 0.000 0.530 218 L N -0.364 120.849 121.223 -0.016 0.000 2.141 218 L HA -0.213 4.127 4.340 0.000 0.000 0.209 218 L C 2.255 179.042 176.870 -0.139 0.000 1.094 218 L CA 0.918 55.649 54.840 -0.181 0.000 0.763 218 L CB -1.178 40.877 42.059 -0.007 0.000 0.908 218 L HN -0.146 nan 8.230 nan 0.000 0.437 219 V N 0.092 119.971 119.914 -0.057 0.000 2.261 219 V HA -0.275 3.845 4.120 0.000 0.000 0.246 219 V C 2.402 178.463 176.094 -0.056 0.000 1.047 219 V CA 1.946 64.229 62.300 -0.029 0.000 1.015 219 V CB -0.564 31.263 31.823 0.006 0.000 0.642 219 V HN 0.483 nan 8.190 nan 0.000 0.446 220 E N 0.082 120.235 120.200 -0.078 0.000 2.085 220 E HA -0.204 4.146 4.350 0.000 0.000 0.194 220 E C 2.242 178.750 176.600 -0.153 0.000 0.994 220 E CA 1.653 57.998 56.400 -0.092 0.000 0.801 220 E CB -0.381 29.280 29.700 -0.066 0.000 0.743 220 E HN 0.485 nan 8.360 nan 0.000 0.453 221 V N 1.220 120.946 119.914 -0.312 0.000 2.295 221 V HA -0.206 3.914 4.120 0.000 0.000 0.246 221 V C 2.466 178.545 176.094 -0.024 0.000 1.049 221 V CA 2.010 64.164 62.300 -0.243 0.000 1.024 221 V CB -1.122 30.399 31.823 -0.504 0.000 0.648 221 V HN 0.429 nan 8.190 nan 0.000 0.447 222 G N -0.565 108.212 108.800 -0.040 0.000 2.475 222 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 222 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 222 G C 1.507 176.434 174.900 0.045 0.000 1.125 222 G CA 0.800 45.919 45.100 0.033 0.000 0.755 222 G HN 0.486 nan 8.290 nan 0.000 0.565 223 E N 0.379 120.583 120.200 0.008 0.000 2.021 223 E HA -0.057 4.293 4.350 0.000 0.000 0.189 223 E C 2.345 178.919 176.600 -0.044 0.000 0.980 223 E CA 1.095 57.494 56.400 -0.001 0.000 0.803 223 E CB -0.478 29.219 29.700 -0.005 0.000 0.766 223 E HN 0.495 nan 8.360 nan 0.000 0.449 224 E N 0.264 120.411 120.200 -0.088 0.000 2.086 224 E HA -0.214 4.136 4.350 0.000 0.000 0.200 224 E C 1.358 177.713 176.600 -0.408 0.000 1.012 224 E CA 1.456 57.708 56.400 -0.246 0.000 0.812 224 E CB -0.329 29.188 29.700 -0.305 0.000 0.743 224 E HN 0.308 nan 8.360 nan 0.000 0.453 225 Y N 0.104 120.365 120.300 -0.066 0.000 2.457 225 Y HA 0.299 4.849 4.550 0.000 0.000 0.263 225 Y C -0.055 175.831 175.900 -0.024 0.000 1.164 225 Y CA 0.190 58.254 58.100 -0.061 0.000 1.274 225 Y CB 0.333 38.722 38.460 -0.119 0.000 1.097 225 Y HN -0.117 nan 8.280 nan 0.000 0.523 226 K N 0.741 121.175 120.400 0.056 0.000 3.244 226 K HA -0.204 4.116 4.320 0.000 0.000 0.270 226 K C -0.776 175.883 176.600 0.098 0.000 1.016 226 K CA 0.206 56.528 56.287 0.058 0.000 0.754 226 K CB -1.905 30.612 32.500 0.028 0.000 1.326 226 K HN 0.348 nan 8.250 nan 0.000 0.465 227 L N 1.442 122.730 121.223 0.110 0.000 2.371 227 L HA 0.130 4.470 4.340 0.000 0.000 0.272 227 L C 1.283 178.217 176.870 0.106 0.000 1.124 227 L CA -0.640 54.268 54.840 0.113 0.000 0.816 227 L CB 0.741 42.867 42.059 0.112 0.000 1.129 227 L HN 0.173 nan 8.230 nan 0.000 0.448 228 Q N 1.844 121.705 119.800 0.101 0.000 2.369 228 Q HA -0.057 4.283 4.340 0.000 0.000 0.295 228 Q C 0.691 176.753 176.000 0.103 0.000 1.075 228 Q CA 0.280 56.140 55.803 0.096 0.000 0.941 228 Q CB 0.423 29.206 28.738 0.076 0.000 1.260 228 Q HN 0.472 nan 8.270 nan 0.000 0.417 229 N N 1.637 120.405 118.700 0.114 0.000 2.396 229 N HA -0.154 4.586 4.740 0.000 0.000 0.180 229 N C 1.284 176.855 175.510 0.102 0.000 1.028 229 N CA 0.548 53.682 53.050 0.140 0.000 0.893 229 N CB 0.163 38.746 38.487 0.161 0.000 0.967 229 N HN 0.492 nan 8.380 nan 0.000 0.440 230 E N 1.061 121.269 120.200 0.012 0.000 2.077 230 E HA -0.091 4.259 4.350 0.000 0.000 0.193 230 E C 1.438 178.054 176.600 0.027 0.000 0.989 230 E CA 1.439 57.813 56.400 -0.044 0.000 0.800 230 E CB -0.544 29.138 29.700 -0.030 0.000 0.746 230 E HN 0.215 nan 8.360 nan 0.000 0.452 231 T N 1.558 116.148 114.554 0.060 0.000 2.759 231 T HA -0.142 4.208 4.350 0.000 0.000 0.269 231 T C 1.816 176.540 174.700 0.040 0.000 1.042 231 T CA 1.237 63.372 62.100 0.059 0.000 1.140 231 T CB -0.335 68.587 68.868 0.089 0.000 0.864 231 T HN 0.193 nan 8.240 nan 0.000 0.455 232 L N -0.089 121.187 121.223 0.088 0.000 2.056 232 L HA -0.140 4.200 4.340 0.000 0.000 0.207 232 L C 2.455 179.346 176.870 0.035 0.000 1.078 232 L CA 1.827 56.705 54.840 0.063 0.000 0.749 232 L CB -0.311 41.806 42.059 0.096 0.000 0.901 232 L HN 0.306 nan 8.230 nan 0.000 0.433 233 H N -0.175 118.852 119.070 -0.072 0.000 2.357 233 H HA -0.114 4.442 4.556 0.000 0.000 0.301 233 H C 2.237 177.459 175.328 -0.177 0.000 1.082 233 H CA 1.684 57.676 56.048 -0.093 0.000 1.342 233 H CB -0.254 29.465 29.762 -0.072 0.000 1.389 233 H HN 0.246 nan 8.280 nan 0.000 0.511 234 L N -0.277 120.874 121.223 -0.120 0.000 2.127 234 L HA -0.201 4.139 4.340 0.000 0.000 0.211 234 L C 2.625 179.046 176.870 -0.748 0.000 1.089 234 L CA 1.011 55.558 54.840 -0.488 0.000 0.757 234 L CB -0.537 41.178 42.059 -0.572 0.000 0.899 234 L HN 0.333 nan 8.230 nan 0.000 0.434 235 A N -0.433 122.161 122.820 -0.376 0.000 1.898 235 A HA -0.107 4.213 4.320 0.000 0.000 0.216 235 A C 2.328 179.837 177.584 -0.124 0.000 1.181 235 A CA 1.453 53.358 52.037 -0.220 0.000 0.620 235 A CB -0.676 18.287 19.000 -0.062 0.000 0.819 235 A HN 0.181 nan 8.150 nan 0.000 0.442 236 V N 1.330 121.181 119.914 -0.106 0.000 2.427 236 V HA -0.246 3.874 4.120 0.000 0.000 0.248 236 V C 2.496 178.571 176.094 -0.032 0.000 1.051 236 V CA 2.027 64.300 62.300 -0.046 0.000 1.048 236 V CB -0.948 30.838 31.823 -0.063 0.000 0.666 236 V HN 0.771 nan 8.190 nan 0.000 0.456 237 N N -0.280 118.358 118.700 -0.102 0.000 2.120 237 N HA -0.208 4.532 4.740 0.000 0.000 0.188 237 N C 1.986 177.533 175.510 0.061 0.000 1.024 237 N CA 1.693 54.713 53.050 -0.050 0.000 0.852 237 N CB -0.145 38.266 38.487 -0.127 0.000 1.003 237 N HN 0.458 nan 8.380 nan 0.000 0.424 238 Y N 1.622 121.902 120.300 -0.033 0.000 2.145 238 Y HA -0.034 4.516 4.550 0.000 0.000 0.286 238 Y C 2.537 178.426 175.900 -0.018 0.000 1.145 238 Y CA 0.373 58.446 58.100 -0.045 0.000 1.148 238 Y CB -0.899 37.509 38.460 -0.086 0.000 0.981 238 Y HN 0.033 nan 8.280 nan 0.000 0.507 239 I N -0.072 120.577 120.570 0.133 0.000 2.163 239 I HA -0.320 3.850 4.170 0.000 0.000 0.243 239 I C 2.070 178.226 176.117 0.067 0.000 1.085 239 I CA 1.735 63.083 61.300 0.080 0.000 1.347 239 I CB -0.383 37.654 38.000 0.062 0.000 1.044 239 I HN 0.117 nan 8.210 nan 0.000 0.408 240 D N 0.695 121.125 120.400 0.050 0.000 2.117 240 D HA -0.136 4.504 4.640 0.000 0.000 0.197 240 D C 2.361 178.567 176.300 -0.157 0.000 0.987 240 D CA 1.165 55.153 54.000 -0.022 0.000 0.829 240 D CB -0.186 40.692 40.800 0.129 0.000 0.961 240 D HN 0.287 nan 8.370 nan 0.000 0.460 241 R N -0.464 120.022 120.500 -0.023 0.000 2.120 241 R HA -0.106 4.234 4.340 0.000 0.000 0.234 241 R C 2.233 178.495 176.300 -0.063 0.000 1.123 241 R CA 0.749 56.828 56.100 -0.036 0.000 0.975 241 R CB -0.373 29.944 30.300 0.029 0.000 0.866 241 R HN 0.217 nan 8.270 nan 0.000 0.446 242 F N 0.852 120.709 119.950 -0.156 0.000 2.187 242 F HA 0.010 4.537 4.527 0.000 0.000 0.295 242 F C 1.741 177.418 175.800 -0.204 0.000 1.091 242 F CA 1.054 58.965 58.000 -0.149 0.000 1.308 242 F CB 0.110 39.046 39.000 -0.107 0.000 1.030 242 F HN -0.126 nan 8.300 nan 0.000 0.487 243 L N -0.555 120.592 121.223 -0.126 0.000 2.376 243 L HA -0.126 4.214 4.340 0.000 0.000 0.219 243 L C 2.280 178.782 176.870 -0.612 0.000 1.133 243 L CA 0.683 55.322 54.840 -0.335 0.000 0.816 243 L CB -0.687 41.156 42.059 -0.360 0.000 0.933 243 L HN 0.127 nan 8.230 nan 0.000 0.449 244 S N -0.290 115.051 115.700 -0.599 0.000 2.402 244 S HA -0.121 4.349 4.470 0.000 0.000 0.229 244 S C 1.941 176.423 174.600 -0.198 0.000 1.021 244 S CA 1.609 59.599 58.200 -0.351 0.000 0.974 244 S CB 0.034 63.110 63.200 -0.208 0.000 0.800 244 S HN 0.623 nan 8.310 nan 0.000 0.484 245 S N -0.843 114.705 115.700 -0.252 0.000 2.578 245 S HA 0.382 4.852 4.470 0.000 0.000 0.228 245 S C 0.251 174.691 174.600 -0.266 0.000 1.022 245 S CA -0.420 57.648 58.200 -0.218 0.000 0.967 245 S CB 0.217 63.295 63.200 -0.204 0.000 0.914 245 S HN 0.115 nan 8.310 nan 0.000 0.515 246 M N 2.915 122.289 119.600 -0.377 0.000 2.190 246 M HA 0.451 4.931 4.480 0.000 0.000 0.312 246 M C -0.317 175.880 176.300 -0.172 0.000 0.990 246 M CA -0.337 54.746 55.300 -0.361 0.000 0.927 246 M CB 1.359 33.508 32.600 -0.751 0.000 1.571 246 M HN 0.272 nan 8.290 nan 0.000 0.427 247 S N 3.332 118.982 115.700 -0.084 0.000 2.528 247 S HA 0.575 5.046 4.470 0.000 0.000 0.277 247 S C -0.543 174.070 174.600 0.021 0.000 1.297 247 S CA -0.400 57.793 58.200 -0.013 0.000 1.052 247 S CB 0.393 63.589 63.200 -0.007 0.000 0.917 247 S HN 0.522 nan 8.310 nan 0.000 0.492 248 V N 5.992 125.941 119.914 0.058 0.000 2.656 248 V HA 0.416 4.537 4.120 0.000 0.000 0.307 248 V C 0.044 176.176 176.094 0.064 0.000 1.051 248 V CA -0.925 61.423 62.300 0.079 0.000 0.893 248 V CB 1.790 33.685 31.823 0.120 0.000 0.999 248 V HN 0.901 nan 8.190 nan 0.000 0.426 249 L N 4.534 125.790 121.223 0.054 0.000 2.436 249 L HA 0.371 4.711 4.340 0.000 0.000 0.265 249 L C 1.996 178.897 176.870 0.051 0.000 1.168 249 L CA -0.353 54.515 54.840 0.046 0.000 0.815 249 L CB 0.723 42.806 42.059 0.039 0.000 1.109 249 L HN 0.818 nan 8.230 nan 0.000 0.462 250 R N 1.838 122.363 120.500 0.043 0.000 2.105 250 R HA -0.124 4.216 4.340 0.000 0.000 0.239 250 R C 1.631 177.957 176.300 0.045 0.000 1.135 250 R CA 1.461 57.585 56.100 0.040 0.000 0.967 250 R CB -0.892 29.424 30.300 0.026 0.000 0.861 250 R HN 0.838 nan 8.270 nan 0.000 0.442 251 G N 1.134 109.962 108.800 0.047 0.000 2.498 251 G HA2 -0.170 3.791 3.960 0.000 0.000 0.219 251 G HA3 -0.170 3.791 3.960 0.000 0.000 0.219 251 G C 1.252 176.241 174.900 0.149 0.000 1.119 251 G CA 0.318 45.457 45.100 0.066 0.000 0.766 251 G HN 0.162 nan 8.290 nan 0.000 0.552 252 K N -0.448 120.017 120.400 0.109 0.000 2.358 252 K HA 0.271 4.592 4.320 0.000 0.000 0.200 252 K C 1.891 178.498 176.600 0.012 0.000 1.030 252 K CA -0.400 55.931 56.287 0.073 0.000 1.097 252 K CB 0.220 32.739 32.500 0.031 0.000 0.862 252 K HN 0.298 nan 8.250 nan 0.000 0.534 253 L N 1.915 123.167 121.223 0.048 0.000 2.042 253 L HA -0.157 4.183 4.340 0.000 0.000 0.210 253 L C 2.337 179.210 176.870 0.005 0.000 1.076 253 L CA 1.966 56.825 54.840 0.032 0.000 0.749 253 L CB -0.353 41.737 42.059 0.052 0.000 0.893 253 L HN 0.233 nan 8.230 nan 0.000 0.432 254 Q N -1.270 118.545 119.800 0.026 0.000 2.167 254 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 254 Q C 2.201 178.174 176.000 -0.044 0.000 0.970 254 Q CA 1.635 57.437 55.803 -0.001 0.000 0.855 254 Q CB -0.185 28.504 28.738 -0.081 0.000 0.911 254 Q HN 0.524 nan 8.270 nan 0.000 0.438 255 L N -0.147 120.848 121.223 -0.379 0.000 2.017 255 L HA -0.139 4.201 4.340 0.000 0.000 0.208 255 L C 2.109 178.769 176.870 -0.351 0.000 1.073 255 L CA 1.452 55.874 54.840 -0.697 0.000 0.745 255 L CB -0.665 40.717 42.059 -1.129 0.000 0.894 255 L HN 0.074 nan 8.230 nan 0.000 0.432 256 V N 0.160 119.900 119.914 -0.289 0.000 2.287 256 V HA -0.237 3.883 4.120 0.000 0.000 0.248 256 V C 2.600 178.568 176.094 -0.210 0.000 1.053 256 V CA 1.882 63.982 62.300 -0.334 0.000 1.027 256 V CB -1.549 30.081 31.823 -0.322 0.000 0.646 256 V HN 0.646 nan 8.190 nan 0.000 0.447 257 G N -0.741 108.025 108.800 -0.057 0.000 2.421 257 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 257 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 257 G C 1.696 176.663 174.900 0.111 0.000 1.171 257 G CA 1.515 46.661 45.100 0.076 0.000 0.775 257 G HN 0.467 nan 8.290 nan 0.000 0.543 258 T N 1.745 116.394 114.554 0.157 0.000 2.684 258 T HA -0.031 4.319 4.350 0.000 0.000 0.267 258 T C 2.820 177.438 174.700 -0.137 0.000 1.036 258 T CA 1.634 63.820 62.100 0.144 0.000 1.148 258 T CB -0.432 68.561 68.868 0.209 0.000 0.863 258 T HN 0.382 nan 8.240 nan 0.000 0.436 259 A N 1.576 124.282 122.820 -0.189 0.000 1.883 259 A HA 0.070 4.390 4.320 0.000 0.000 0.217 259 A C 2.675 180.121 177.584 -0.230 0.000 1.186 259 A CA 2.032 53.914 52.037 -0.258 0.000 0.624 259 A CB -1.226 17.609 19.000 -0.276 0.000 0.822 259 A HN 0.521 nan 8.150 nan 0.000 0.444 260 A N -1.284 121.442 122.820 -0.157 0.000 1.902 260 A HA -0.145 4.175 4.320 0.000 0.000 0.217 260 A C 2.181 179.779 177.584 0.023 0.000 1.181 260 A CA 2.310 54.342 52.037 -0.009 0.000 0.623 260 A CB -0.498 18.532 19.000 0.050 0.000 0.818 260 A HN 0.537 nan 8.150 nan 0.000 0.443 261 M N -0.665 118.900 119.600 -0.057 0.000 2.117 261 M HA -0.102 4.379 4.480 0.000 0.000 0.262 261 M C 1.888 178.092 176.300 -0.161 0.000 1.065 261 M CA 1.681 56.960 55.300 -0.035 0.000 1.114 261 M CB -0.606 32.032 32.600 0.063 0.000 1.361 261 M HN 0.421 nan 8.290 nan 0.000 0.408 262 L N -0.255 120.602 121.223 -0.611 0.000 1.994 262 L HA -0.159 4.181 4.340 0.000 0.000 0.208 262 L C 2.050 178.793 176.870 -0.211 0.000 1.071 262 L CA 1.961 56.341 54.840 -0.766 0.000 0.745 262 L CB -0.969 40.523 42.059 -0.945 0.000 0.892 262 L HN 0.412 nan 8.230 nan 0.000 0.431 263 L N -0.416 120.728 121.223 -0.132 0.000 2.046 263 L HA -0.198 4.142 4.340 0.000 0.000 0.208 263 L C 2.728 179.707 176.870 0.182 0.000 1.077 263 L CA 1.264 56.101 54.840 -0.004 0.000 0.747 263 L CB -0.941 41.059 42.059 -0.098 0.000 0.896 263 L HN 0.448 nan 8.230 nan 0.000 0.432 264 A N -0.355 122.621 122.820 0.260 0.000 1.908 264 A HA -0.218 4.103 4.320 0.000 0.000 0.218 264 A C 2.475 180.181 177.584 0.203 0.000 1.181 264 A CA 2.239 54.425 52.037 0.249 0.000 0.627 264 A CB -0.648 18.386 19.000 0.057 0.000 0.818 264 A HN 0.448 nan 8.150 nan 0.000 0.445 265 S N -0.195 115.600 115.700 0.159 0.000 2.383 265 S HA -0.143 4.327 4.470 0.000 0.000 0.227 265 S C 1.897 176.591 174.600 0.156 0.000 1.026 265 S CA 1.539 59.843 58.200 0.175 0.000 0.981 265 S CB -0.227 63.121 63.200 0.248 0.000 0.818 265 S HN 0.622 nan 8.310 nan 0.000 0.472 266 K N 0.310 120.796 120.400 0.143 0.000 2.057 266 K HA -0.031 4.289 4.320 0.000 0.000 0.207 266 K C 1.844 178.533 176.600 0.148 0.000 1.049 266 K CA 1.290 57.650 56.287 0.121 0.000 0.931 266 K CB -0.262 32.292 32.500 0.091 0.000 0.714 266 K HN 0.321 nan 8.250 nan 0.000 0.440 267 F N 1.498 121.484 119.950 0.061 0.000 2.146 267 F HA -0.180 4.347 4.527 0.000 0.000 0.298 267 F C 2.232 178.057 175.800 0.042 0.000 1.096 267 F CA 1.593 59.630 58.000 0.062 0.000 1.275 267 F CB 0.191 39.258 39.000 0.113 0.000 1.008 267 F HN -0.031 nan 8.300 nan 0.000 0.480 268 E N -0.055 120.283 120.200 0.230 0.000 2.244 268 E HA 0.031 4.381 4.350 0.000 0.000 0.196 268 E C 0.258 176.874 176.600 0.027 0.000 0.939 268 E CA 0.191 56.662 56.400 0.118 0.000 0.884 268 E CB -0.078 29.742 29.700 0.201 0.000 0.850 268 E HN 0.193 nan 8.360 nan 0.000 0.481 269 E N 0.794 121.024 120.200 0.049 0.000 2.338 269 E HA 0.067 4.417 4.350 0.000 0.000 0.272 269 E C 1.289 177.849 176.600 -0.067 0.000 1.029 269 E CA -0.071 56.341 56.400 0.019 0.000 0.872 269 E CB 1.086 30.832 29.700 0.077 0.000 1.015 269 E HN 0.243 nan 8.360 nan 0.000 0.417 270 I N 1.204 121.680 120.570 -0.156 0.000 2.286 270 I HA -0.258 3.912 4.170 0.000 0.000 0.248 270 I C 0.321 176.113 176.117 -0.542 0.000 1.115 270 I CA 1.390 62.449 61.300 -0.403 0.000 1.392 270 I CB -0.092 37.551 38.000 -0.594 0.000 1.065 270 I HN 0.378 nan 8.210 nan 0.000 0.418 271 Y N 1.431 121.754 120.300 0.038 0.000 2.662 271 Y HA 0.368 4.918 4.550 0.000 0.000 0.358 271 Y C -2.235 173.701 175.900 0.059 0.000 1.041 271 Y CA -3.330 54.796 58.100 0.043 0.000 1.184 271 Y CB -0.298 38.185 38.460 0.039 0.000 1.114 271 Y HN -0.030 nan 8.280 nan 0.000 0.650 272 P HA 0.140 nan 4.420 nan 0.000 0.269 272 P C -2.566 174.825 177.300 0.152 0.000 1.215 272 P CA -1.171 62.029 63.100 0.167 0.000 0.780 272 P CB 0.524 32.325 31.700 0.168 0.000 0.898 273 P HA 0.090 nan 4.420 nan 0.000 0.271 273 P C 0.202 177.537 177.300 0.058 0.000 1.216 273 P CA -0.012 63.051 63.100 -0.062 0.000 0.776 273 P CB 0.413 31.773 31.700 -0.568 0.000 0.881 274 E N 1.096 121.332 120.200 0.060 0.000 2.391 274 E HA 0.068 4.418 4.350 0.000 0.000 0.255 274 E C 0.509 177.229 176.600 0.200 0.000 1.187 274 E CA -0.835 55.642 56.400 0.129 0.000 0.941 274 E CB 0.245 29.999 29.700 0.090 0.000 1.010 274 E HN 0.043 nan 8.360 nan 0.000 0.458 275 V N 1.194 121.235 119.914 0.212 0.000 2.469 275 V HA -0.320 3.800 4.120 0.000 0.000 0.251 275 V C 2.365 178.597 176.094 0.230 0.000 1.064 275 V CA 2.426 64.875 62.300 0.249 0.000 1.066 275 V CB -1.180 30.724 31.823 0.135 0.000 0.667 275 V HN 0.832 nan 8.190 nan 0.000 0.461 276 A N -0.042 122.869 122.820 0.152 0.000 1.908 276 A HA -0.255 4.065 4.320 0.000 0.000 0.218 276 A C 2.186 179.870 177.584 0.166 0.000 1.181 276 A CA 1.931 54.051 52.037 0.138 0.000 0.627 276 A CB -0.446 18.606 19.000 0.086 0.000 0.818 276 A HN 0.648 nan 8.150 nan 0.000 0.445 277 E N -0.907 119.347 120.200 0.090 0.000 2.058 277 E HA -0.224 4.126 4.350 0.000 0.000 0.194 277 E C 1.757 178.329 176.600 -0.048 0.000 0.997 277 E CA 1.532 57.935 56.400 0.006 0.000 0.801 277 E CB -0.440 29.088 29.700 -0.286 0.000 0.746 277 E HN 0.729 nan 8.360 nan 0.000 0.450 278 F N 0.677 120.618 119.950 -0.014 0.000 2.234 278 F HA -0.137 4.390 4.527 0.000 0.000 0.299 278 F C 2.415 178.296 175.800 0.135 0.000 1.087 278 F CA 0.549 58.562 58.000 0.022 0.000 1.340 278 F CB -0.488 38.511 39.000 -0.002 0.000 1.031 278 F HN -0.142 nan 8.300 nan 0.000 0.500 279 V N -0.648 119.456 119.914 0.317 0.000 2.307 279 V HA -0.321 3.799 4.120 0.000 0.000 0.245 279 V C 2.164 178.423 176.094 0.274 0.000 1.045 279 V CA 1.902 64.365 62.300 0.272 0.000 1.024 279 V CB -0.706 31.245 31.823 0.213 0.000 0.651 279 V HN 0.464 nan 8.190 nan 0.000 0.449 280 Y N 1.687 122.077 120.300 0.150 0.000 2.207 280 Y HA -0.242 4.309 4.550 0.000 0.000 0.287 280 Y C 2.220 178.231 175.900 0.186 0.000 1.156 280 Y CA 2.151 60.335 58.100 0.140 0.000 1.182 280 Y CB -0.384 38.145 38.460 0.115 0.000 0.979 280 Y HN 0.432 nan 8.280 nan 0.000 0.521 281 I N -0.880 119.697 120.570 0.012 0.000 2.614 281 I HA -0.117 4.053 4.170 0.000 0.000 0.258 281 I C 1.728 178.010 176.117 0.276 0.000 1.189 281 I CA 1.817 63.148 61.300 0.051 0.000 1.462 281 I CB -0.898 37.213 38.000 0.185 0.000 1.092 281 I HN 0.361 nan 8.210 nan 0.000 0.442 282 T N -2.289 112.421 114.554 0.261 0.000 3.235 282 T HA 0.080 4.430 4.350 0.000 0.000 0.251 282 T C 0.628 175.327 174.700 -0.002 0.000 1.060 282 T CA -0.013 62.179 62.100 0.153 0.000 0.949 282 T CB -0.863 68.130 68.868 0.208 0.000 1.020 282 T HN 0.442 nan 8.240 nan 0.000 0.564 283 D N 3.299 123.690 120.400 -0.015 0.000 2.829 283 D HA -0.166 4.474 4.640 0.000 0.000 0.219 283 D C -0.347 175.944 176.300 -0.014 0.000 1.239 283 D CA 1.143 55.125 54.000 -0.029 0.000 0.685 283 D CB -1.662 39.111 40.800 -0.044 0.000 0.950 283 D HN 0.656 nan 8.370 nan 0.000 0.398 284 D N -0.054 120.367 120.400 0.036 0.000 2.706 284 D HA -0.228 4.412 4.640 0.000 0.000 0.230 284 D C 1.075 177.332 176.300 -0.073 0.000 1.184 284 D CA 1.195 55.211 54.000 0.027 0.000 0.628 284 D CB -1.459 39.372 40.800 0.051 0.000 1.019 284 D HN 0.429 nan 8.370 nan 0.000 0.415 285 T N -1.406 113.030 114.554 -0.197 0.000 2.857 285 T HA -0.099 4.251 4.350 0.000 0.000 0.266 285 T C 0.464 174.877 174.700 -0.478 0.000 1.048 285 T CA 0.983 62.801 62.100 -0.470 0.000 1.139 285 T CB 0.078 68.442 68.868 -0.840 0.000 0.874 285 T HN 0.255 nan 8.240 nan 0.000 0.455 286 Y N 1.315 121.620 120.300 0.009 0.000 2.446 286 Y HA 0.446 4.997 4.550 0.000 0.000 0.345 286 Y C 0.741 176.662 175.900 0.035 0.000 0.984 286 Y CA -2.063 56.046 58.100 0.015 0.000 1.058 286 Y CB 0.761 39.229 38.460 0.014 0.000 1.220 286 Y HN -0.046 nan 8.280 nan 0.000 0.455 287 T N -1.961 112.704 114.554 0.186 0.000 2.788 287 T HA 0.165 4.516 4.350 0.000 0.000 0.287 287 T C 1.266 176.037 174.700 0.119 0.000 1.007 287 T CA -0.636 61.537 62.100 0.123 0.000 1.005 287 T CB 1.044 69.963 68.868 0.084 0.000 1.012 287 T HN 0.786 nan 8.240 nan 0.000 0.530 288 K N 0.522 120.980 120.400 0.097 0.000 2.063 288 K HA -0.176 4.144 4.320 0.000 0.000 0.208 288 K C 2.258 178.891 176.600 0.055 0.000 1.048 288 K CA 1.675 58.013 56.287 0.085 0.000 0.928 288 K CB -0.227 32.319 32.500 0.076 0.000 0.713 288 K HN 0.645 nan 8.250 nan 0.000 0.442 289 K N 0.738 121.165 120.400 0.044 0.000 2.057 289 K HA -0.152 4.168 4.320 0.000 0.000 0.207 289 K C 2.085 178.689 176.600 0.006 0.000 1.049 289 K CA 1.660 57.961 56.287 0.022 0.000 0.931 289 K CB -0.007 32.506 32.500 0.020 0.000 0.714 289 K HN 0.243 nan 8.250 nan 0.000 0.440 290 Q N -0.433 119.377 119.800 0.018 0.000 2.096 290 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 290 Q C 1.991 177.956 176.000 -0.059 0.000 0.982 290 Q CA 1.789 57.584 55.803 -0.014 0.000 0.850 290 Q CB 0.003 28.754 28.738 0.023 0.000 0.901 290 Q HN 0.152 nan 8.270 nan 0.000 0.422 291 V N 0.348 120.244 119.914 -0.031 0.000 2.358 291 V HA -0.227 3.893 4.120 0.000 0.000 0.246 291 V C 1.999 178.054 176.094 -0.064 0.000 1.047 291 V CA 1.183 63.446 62.300 -0.061 0.000 1.035 291 V CB -0.335 31.486 31.823 -0.003 0.000 0.658 291 V HN 0.288 nan 8.190 nan 0.000 0.452 292 L N -0.470 120.736 121.223 -0.028 0.000 2.109 292 L HA -0.025 4.315 4.340 0.000 0.000 0.207 292 L C 2.527 179.381 176.870 -0.026 0.000 1.086 292 L CA 1.660 56.488 54.840 -0.020 0.000 0.760 292 L CB -0.966 41.096 42.059 0.005 0.000 0.910 292 L HN 0.217 nan 8.230 nan 0.000 0.437 293 R N -1.407 119.067 120.500 -0.044 0.000 2.066 293 R HA -0.172 4.168 4.340 0.000 0.000 0.232 293 R C 2.158 178.420 176.300 -0.064 0.000 1.131 293 R CA 1.568 57.626 56.100 -0.070 0.000 0.955 293 R CB -0.486 29.770 30.300 -0.074 0.000 0.851 293 R HN 0.236 nan 8.270 nan 0.000 0.432 294 M N 1.544 121.091 119.600 -0.089 0.000 2.149 294 M HA -0.190 4.290 4.480 0.000 0.000 0.261 294 M C 1.945 178.165 176.300 -0.134 0.000 1.064 294 M CA 1.718 56.942 55.300 -0.127 0.000 1.102 294 M CB -0.257 32.222 32.600 -0.202 0.000 1.369 294 M HN 0.114 nan 8.290 nan 0.000 0.408 295 E N -1.276 118.855 120.200 -0.115 0.000 2.038 295 E HA -0.328 4.022 4.350 0.000 0.000 0.195 295 E C 2.075 178.632 176.600 -0.072 0.000 1.000 295 E CA 1.907 58.234 56.400 -0.122 0.000 0.803 295 E CB -0.492 29.150 29.700 -0.097 0.000 0.750 295 E HN 0.849 nan 8.360 nan 0.000 0.448 296 H N -0.634 118.360 119.070 -0.127 0.000 2.428 296 H HA -0.090 4.466 4.556 0.000 0.000 0.296 296 H C 2.239 177.497 175.328 -0.117 0.000 1.062 296 H CA 0.963 56.940 56.048 -0.119 0.000 1.350 296 H CB 0.134 29.862 29.762 -0.057 0.000 1.403 296 H HN 0.248 nan 8.280 nan 0.000 0.533 297 L N 0.415 121.719 121.223 0.134 0.000 2.027 297 L HA -0.130 4.210 4.340 0.000 0.000 0.206 297 L C 2.251 179.192 176.870 0.118 0.000 1.074 297 L CA 1.175 56.092 54.840 0.129 0.000 0.745 297 L CB -0.601 41.529 42.059 0.118 0.000 0.898 297 L HN 0.219 nan 8.230 nan 0.000 0.433 298 V N -0.120 119.794 119.914 0.000 0.000 2.252 298 V HA -0.362 3.758 4.120 0.000 0.000 0.249 298 V C 2.584 178.584 176.094 -0.157 0.000 1.056 298 V CA 2.327 64.596 62.300 -0.051 0.000 1.022 298 V CB -0.717 30.917 31.823 -0.315 0.000 0.641 298 V HN 0.456 nan 8.190 nan 0.000 0.445 299 L N 0.041 121.062 121.223 -0.337 0.000 2.079 299 L HA -0.247 4.093 4.340 0.000 0.000 0.210 299 L C 2.584 179.091 176.870 -0.604 0.000 1.081 299 L CA 2.282 56.736 54.840 -0.644 0.000 0.752 299 L CB -0.615 40.844 42.059 -0.999 0.000 0.896 299 L HN 0.457 nan 8.230 nan 0.000 0.433 300 K N -0.056 120.147 120.400 -0.329 0.000 2.062 300 K HA -0.104 4.216 4.320 0.000 0.000 0.205 300 K C 1.861 178.417 176.600 -0.075 0.000 1.051 300 K CA 1.342 57.548 56.287 -0.136 0.000 0.941 300 K CB -0.225 32.270 32.500 -0.007 0.000 0.719 300 K HN 0.021 nan 8.250 nan 0.000 0.440 301 V N 1.769 121.651 119.914 -0.053 0.000 2.427 301 V HA -0.158 3.962 4.120 0.000 0.000 0.248 301 V C 2.100 178.151 176.094 -0.073 0.000 1.051 301 V CA 1.447 63.705 62.300 -0.069 0.000 1.048 301 V CB -0.364 31.388 31.823 -0.117 0.000 0.666 301 V HN 0.344 nan 8.190 nan 0.000 0.456 302 L N 0.761 121.929 121.223 -0.090 0.000 2.591 302 L HA 0.070 4.410 4.340 0.000 0.000 0.228 302 L C 1.397 178.219 176.870 -0.079 0.000 1.133 302 L CA 0.806 55.583 54.840 -0.104 0.000 0.880 302 L CB -1.070 40.877 42.059 -0.187 0.000 1.033 302 L HN 0.672 nan 8.230 nan 0.000 0.450 303 T N -3.806 110.715 114.554 -0.053 0.000 3.897 303 T HA -0.340 4.010 4.350 0.000 0.000 0.353 303 T C 0.414 175.245 174.700 0.219 0.000 0.758 303 T CA 0.760 62.908 62.100 0.081 0.000 1.883 303 T CB -2.740 66.170 68.868 0.069 0.000 1.849 303 T HN 0.371 nan 8.240 nan 0.000 0.791 304 F N -0.984 118.908 119.950 -0.096 0.000 3.006 304 F HA -0.158 4.369 4.527 0.000 0.000 0.289 304 F C 0.492 176.239 175.800 -0.088 0.000 0.772 304 F CA 1.275 59.216 58.000 -0.099 0.000 1.162 304 F CB -1.553 37.406 39.000 -0.068 0.000 1.382 304 F HN 0.534 nan 8.300 nan 0.000 0.406 305 D N 1.891 122.307 120.400 0.027 0.000 2.524 305 D HA 0.345 4.985 4.640 0.000 0.000 0.222 305 D C 1.151 177.407 176.300 -0.073 0.000 1.142 305 D CA -0.113 53.890 54.000 0.005 0.000 0.973 305 D CB 0.436 41.245 40.800 0.014 0.000 1.025 305 D HN 0.335 nan 8.370 nan 0.000 0.519 306 L N 0.356 121.501 121.223 -0.130 0.000 2.590 306 L HA 0.183 4.523 4.340 0.000 0.000 0.227 306 L C 1.373 178.004 176.870 -0.400 0.000 1.099 306 L CA 0.079 54.769 54.840 -0.250 0.000 0.872 306 L CB 0.354 42.178 42.059 -0.393 0.000 1.088 306 L HN 0.156 nan 8.230 nan 0.000 0.479 307 A N 1.389 124.018 122.820 -0.317 0.000 3.037 307 A HA 0.577 4.897 4.320 0.000 0.000 0.272 307 A C 0.578 178.102 177.584 -0.100 0.000 1.723 307 A CA -0.120 51.770 52.037 -0.245 0.000 1.413 307 A CB -0.694 18.375 19.000 0.116 0.000 1.112 307 A HN 0.204 nan 8.150 nan 0.000 0.606 308 A N 2.497 125.244 122.820 -0.122 0.000 2.310 308 A HA 0.719 5.039 4.320 0.000 0.000 0.299 308 A C -2.647 174.895 177.584 -0.070 0.000 1.147 308 A CA -1.732 50.263 52.037 -0.069 0.000 0.818 308 A CB 0.224 19.200 19.000 -0.041 0.000 1.096 308 A HN 0.447 nan 8.150 nan 0.000 0.495 309 P HA 0.310 nan 4.420 nan 0.000 0.271 309 P C -0.092 177.217 177.300 0.014 0.000 1.216 309 P CA 0.261 63.334 63.100 -0.045 0.000 0.776 309 P CB 0.984 32.708 31.700 0.040 0.000 0.881 310 T N -2.151 112.404 114.554 0.003 0.000 2.865 310 T HA 0.282 4.632 4.350 0.000 0.000 0.294 310 T C 0.915 175.678 174.700 0.105 0.000 1.119 310 T CA -0.735 61.399 62.100 0.057 0.000 1.007 310 T CB 0.558 69.415 68.868 -0.017 0.000 1.225 310 T HN -0.055 nan 8.240 nan 0.000 0.515 311 V N 1.364 121.368 119.914 0.151 0.000 2.392 311 V HA -0.174 3.946 4.120 0.000 0.000 0.249 311 V C 2.787 178.840 176.094 -0.070 0.000 1.059 311 V CA 2.543 64.910 62.300 0.112 0.000 1.051 311 V CB -1.318 30.604 31.823 0.165 0.000 0.658 311 V HN 1.013 nan 8.190 nan 0.000 0.455 312 N N 0.446 118.973 118.700 -0.289 0.000 2.036 312 N HA -0.276 4.465 4.740 0.000 0.000 0.195 312 N C 1.876 177.200 175.510 -0.310 0.000 1.037 312 N CA 2.102 54.913 53.050 -0.399 0.000 0.855 312 N CB -0.241 37.903 38.487 -0.570 0.000 1.033 312 N HN 0.566 nan 8.380 nan 0.000 0.423 313 Q N -1.770 117.860 119.800 -0.284 0.000 2.291 313 Q HA -0.059 4.281 4.340 0.000 0.000 0.205 313 Q C 1.241 176.946 176.000 -0.492 0.000 0.970 313 Q CA 0.983 56.576 55.803 -0.350 0.000 0.876 313 Q CB -0.041 28.472 28.738 -0.375 0.000 0.935 313 Q HN 0.457 nan 8.270 nan 0.000 0.455 314 F N -0.516 119.209 119.950 -0.374 0.000 2.317 314 F HA -0.009 4.519 4.527 0.000 0.000 0.293 314 F C 1.752 176.932 175.800 -1.033 0.000 1.085 314 F CA 0.495 58.118 58.000 -0.630 0.000 1.390 314 F CB -0.078 38.586 39.000 -0.560 0.000 1.077 314 F HN -0.023 nan 8.300 nan 0.000 0.517 315 L N -0.669 120.184 121.223 -0.617 0.000 1.989 315 L HA -0.257 4.083 4.340 0.000 0.000 0.211 315 L C 2.424 178.622 176.870 -1.119 0.000 1.071 315 L CA 1.770 56.112 54.840 -0.830 0.000 0.749 315 L CB -1.153 40.490 42.059 -0.693 0.000 0.890 315 L HN 0.083 nan 8.230 nan 0.000 0.431 316 T N -1.042 113.061 114.554 -0.751 0.000 2.737 316 T HA -0.268 4.082 4.350 0.000 0.000 0.269 316 T C 1.915 176.500 174.700 -0.192 0.000 1.040 316 T CA 1.455 63.317 62.100 -0.396 0.000 1.142 316 T CB -0.130 68.626 68.868 -0.186 0.000 0.861 316 T HN 0.373 nan 8.240 nan 0.000 0.456 317 Q N -0.677 118.979 119.800 -0.240 0.000 2.079 317 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 317 Q C 2.120 178.160 176.000 0.067 0.000 0.974 317 Q CA 1.261 57.023 55.803 -0.068 0.000 0.840 317 Q CB -0.170 28.532 28.738 -0.061 0.000 0.898 317 Q HN 0.550 nan 8.270 nan 0.000 0.430 318 Y N -0.748 119.391 120.300 -0.268 0.000 2.274 318 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 318 Y C 1.966 177.622 175.900 -0.407 0.000 1.145 318 Y CA 0.332 58.137 58.100 -0.491 0.000 1.203 318 Y CB -0.624 37.463 38.460 -0.622 0.000 0.984 318 Y HN 0.131 nan 8.280 nan 0.000 0.533 319 F N -0.298 119.563 119.950 -0.148 0.000 2.250 319 F HA -0.188 4.339 4.527 0.000 0.000 0.301 319 F C 2.127 177.965 175.800 0.063 0.000 1.077 319 F CA 0.480 58.457 58.000 -0.039 0.000 1.348 319 F CB -1.348 37.672 39.000 0.034 0.000 1.040 319 F HN 0.070 nan 8.300 nan 0.000 0.509 320 L N -1.206 120.199 121.223 0.303 0.000 2.362 320 L HA -0.198 4.142 4.340 0.000 0.000 0.219 320 L C 2.167 179.175 176.870 0.230 0.000 1.134 320 L CA 0.950 55.945 54.840 0.258 0.000 0.807 320 L CB -0.643 41.570 42.059 0.256 0.000 0.927 320 L HN 0.291 nan 8.230 nan 0.000 0.447 321 H N -0.963 118.133 119.070 0.043 0.000 2.544 321 H HA 0.084 4.640 4.556 0.000 0.000 0.269 321 H C 0.494 175.879 175.328 0.094 0.000 0.970 321 H CA -0.375 55.687 56.048 0.024 0.000 1.219 321 H CB 0.328 30.047 29.762 -0.071 0.000 1.421 321 H HN 0.436 nan 8.280 nan 0.000 0.555 322 Q N 1.898 121.870 119.800 0.286 0.000 2.310 322 Q HA -0.048 4.292 4.340 0.000 0.000 0.315 322 Q C -0.147 175.933 176.000 0.133 0.000 1.081 322 Q CA 0.611 56.563 55.803 0.249 0.000 0.981 322 Q CB 0.533 29.412 28.738 0.235 0.000 1.184 322 Q HN 0.193 nan 8.270 nan 0.000 0.389 323 Q N 3.561 123.423 119.800 0.103 0.000 2.320 323 Q HA 0.368 4.708 4.340 0.000 0.000 0.268 323 Q C -2.426 173.600 176.000 0.043 0.000 1.023 323 Q CA -1.677 54.161 55.803 0.059 0.000 0.744 323 Q CB 1.214 29.977 28.738 0.041 0.000 1.246 323 Q HN 0.388 nan 8.270 nan 0.000 0.462 324 P HA 0.520 nan 4.420 nan 0.000 0.280 324 P C -1.044 176.278 177.300 0.036 0.000 1.272 324 P CA -0.717 62.402 63.100 0.032 0.000 0.819 324 P CB 0.944 32.656 31.700 0.020 0.000 1.122 325 A N 1.907 124.749 122.820 0.035 0.000 2.566 325 A HA 0.090 4.410 4.320 0.000 0.000 0.245 325 A C 0.477 178.057 177.584 -0.007 0.000 1.056 325 A CA 0.109 52.160 52.037 0.024 0.000 0.757 325 A CB -0.882 18.129 19.000 0.019 0.000 0.979 325 A HN 0.617 nan 8.150 nan 0.000 0.508 326 N N 2.005 120.685 118.700 -0.033 0.000 2.443 326 N HA 0.160 4.900 4.740 0.000 0.000 0.269 326 N C 1.007 176.427 175.510 -0.150 0.000 0.985 326 N CA -0.172 52.840 53.050 -0.063 0.000 0.921 326 N CB 1.239 39.702 38.487 -0.039 0.000 1.195 326 N HN 0.700 nan 8.380 nan 0.000 0.492 327 C N 3.798 122.990 119.300 -0.179 0.000 2.403 327 C HA -0.066 4.394 4.460 0.000 0.000 0.277 327 C C 1.996 176.636 174.990 -0.582 0.000 1.248 327 C CA 0.655 59.435 59.018 -0.396 0.000 1.762 327 C CB -0.701 26.836 27.740 -0.337 0.000 2.014 327 C HN 0.728 nan 8.230 nan 0.000 0.486 328 K N 1.317 121.507 120.400 -0.350 0.000 2.097 328 K HA -0.042 4.278 4.320 0.000 0.000 0.206 328 K C 2.118 178.646 176.600 -0.119 0.000 1.049 328 K CA 1.538 57.708 56.287 -0.196 0.000 0.933 328 K CB -0.370 32.092 32.500 -0.063 0.000 0.717 328 K HN 0.494 nan 8.250 nan 0.000 0.442 329 V N 2.092 121.936 119.914 -0.115 0.000 2.295 329 V HA -0.243 3.877 4.120 0.000 0.000 0.246 329 V C 2.088 178.150 176.094 -0.053 0.000 1.049 329 V CA 1.755 64.021 62.300 -0.055 0.000 1.024 329 V CB -0.463 31.340 31.823 -0.034 0.000 0.648 329 V HN 0.325 nan 8.190 nan 0.000 0.447 330 E N 0.328 120.366 120.200 -0.271 0.000 2.005 330 E HA -0.203 4.147 4.350 0.000 0.000 0.198 330 E C 2.422 179.058 176.600 0.060 0.000 1.010 330 E CA 1.758 57.887 56.400 -0.452 0.000 0.825 330 E CB -0.382 28.911 29.700 -0.678 0.000 0.769 330 E HN 0.473 nan 8.360 nan 0.000 0.456 331 S N 1.015 116.753 115.700 0.064 0.000 2.389 331 S HA -0.213 4.257 4.470 0.000 0.000 0.231 331 S C 1.916 176.641 174.600 0.209 0.000 1.052 331 S CA 1.076 59.443 58.200 0.279 0.000 1.053 331 S CB -0.337 63.053 63.200 0.317 0.000 0.886 331 S HN 0.124 nan 8.310 nan 0.000 0.456 332 L N 1.501 122.786 121.223 0.102 0.000 2.046 332 L HA 0.010 4.351 4.340 0.000 0.000 0.208 332 L C 2.416 179.345 176.870 0.097 0.000 1.077 332 L CA 1.901 56.779 54.840 0.064 0.000 0.747 332 L CB -1.135 40.946 42.059 0.036 0.000 0.896 332 L HN 0.279 nan 8.230 nan 0.000 0.432 333 A N -1.306 121.638 122.820 0.206 0.000 1.969 333 A HA -0.194 4.126 4.320 0.000 0.000 0.218 333 A C 2.268 179.948 177.584 0.159 0.000 1.169 333 A CA 1.721 53.905 52.037 0.244 0.000 0.635 333 A CB -0.460 18.858 19.000 0.531 0.000 0.810 333 A HN 0.480 nan 8.150 nan 0.000 0.445 334 M N -1.857 117.877 119.600 0.224 0.000 2.065 334 M HA -0.120 4.360 4.480 0.000 0.000 0.259 334 M C 2.168 178.419 176.300 -0.081 0.000 1.069 334 M CA 2.045 57.442 55.300 0.163 0.000 1.110 334 M CB -0.518 32.280 32.600 0.330 0.000 1.328 334 M HN 0.578 nan 8.290 nan 0.000 0.405 335 F N 1.415 121.017 119.950 -0.580 0.000 2.126 335 F HA -0.214 4.313 4.527 0.000 0.000 0.299 335 F C 1.835 177.316 175.800 -0.531 0.000 1.096 335 F CA 1.647 59.034 58.000 -1.022 0.000 1.255 335 F CB -0.337 37.965 39.000 -1.162 0.000 0.997 335 F HN -0.012 nan 8.300 nan 0.000 0.479 336 L N -0.134 120.784 121.223 -0.509 0.000 2.093 336 L HA -0.050 4.290 4.340 0.000 0.000 0.208 336 L C 2.852 179.475 176.870 -0.412 0.000 1.085 336 L CA 1.100 55.612 54.840 -0.546 0.000 0.755 336 L CB -1.674 40.173 42.059 -0.354 0.000 0.904 336 L HN 0.337 nan 8.230 nan 0.000 0.435 337 G N -0.223 108.437 108.800 -0.234 0.000 2.446 337 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 337 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 337 G C 1.478 176.240 174.900 -0.230 0.000 1.168 337 G CA 0.840 45.851 45.100 -0.149 0.000 0.771 337 G HN 0.393 nan 8.290 nan 0.000 0.551 338 E N -0.233 119.825 120.200 -0.237 0.000 2.110 338 E HA -0.015 4.335 4.350 0.000 0.000 0.193 338 E C 2.544 178.909 176.600 -0.391 0.000 0.988 338 E CA 0.365 56.592 56.400 -0.287 0.000 0.804 338 E CB -0.160 29.449 29.700 -0.153 0.000 0.745 338 E HN 0.453 nan 8.360 nan 0.000 0.458 339 L N 0.568 121.468 121.223 -0.537 0.000 2.131 339 L HA -0.168 4.172 4.340 0.000 0.000 0.210 339 L C 2.578 179.156 176.870 -0.486 0.000 1.092 339 L CA 1.279 55.797 54.840 -0.536 0.000 0.759 339 L CB -0.360 41.288 42.059 -0.685 0.000 0.903 339 L HN 0.213 nan 8.230 nan 0.000 0.435 340 S N -0.208 115.136 115.700 -0.593 0.000 2.423 340 S HA -0.103 4.367 4.470 0.000 0.000 0.231 340 S C 1.873 176.258 174.600 -0.357 0.000 1.014 340 S CA 0.629 58.346 58.200 -0.804 0.000 0.965 340 S CB -0.607 61.979 63.200 -1.024 0.000 0.785 340 S HN 0.400 nan 8.310 nan 0.000 0.495 341 L N 0.662 121.710 121.223 -0.292 0.000 2.265 341 L HA -0.023 4.317 4.340 0.000 0.000 0.215 341 L C 2.392 179.206 176.870 -0.093 0.000 1.117 341 L CA 0.698 55.426 54.840 -0.186 0.000 0.782 341 L CB -0.645 41.252 42.059 -0.271 0.000 0.914 341 L HN 0.319 nan 8.230 nan 0.000 0.441 342 I N -0.516 119.985 120.570 -0.115 0.000 2.286 342 I HA -0.115 4.055 4.170 0.000 0.000 0.245 342 I C 0.329 176.476 176.117 0.050 0.000 1.104 342 I CA 1.130 62.397 61.300 -0.054 0.000 1.397 342 I CB -0.450 37.452 38.000 -0.163 0.000 1.072 342 I HN 0.200 nan 8.210 nan 0.000 0.417 343 D N 1.586 122.053 120.400 0.112 0.000 2.467 343 D HA 0.326 4.966 4.640 0.000 0.000 0.220 343 D C 1.227 177.646 176.300 0.198 0.000 1.103 343 D CA -0.004 54.115 54.000 0.199 0.000 0.886 343 D CB 1.680 42.662 40.800 0.304 0.000 1.025 343 D HN 0.023 nan 8.370 nan 0.000 0.514 344 A N 2.439 125.318 122.820 0.098 0.000 1.948 344 A HA -0.181 4.139 4.320 0.000 0.000 0.220 344 A C 1.056 178.644 177.584 0.006 0.000 1.177 344 A CA 1.260 53.324 52.037 0.045 0.000 0.636 344 A CB -0.033 18.939 19.000 -0.047 0.000 0.815 344 A HN 0.412 nan 8.150 nan 0.000 0.449 345 D N -1.447 118.946 120.400 -0.012 0.000 2.392 345 D HA 0.356 4.996 4.640 0.000 0.000 0.228 345 D C -1.963 174.294 176.300 -0.071 0.000 1.074 345 D CA -2.083 51.875 54.000 -0.070 0.000 0.838 345 D CB 1.650 42.405 40.800 -0.074 0.000 1.067 345 D HN 0.123 nan 8.370 nan 0.000 0.511 346 P HA 0.042 nan 4.420 nan 0.000 0.272 346 P C 0.661 177.781 177.300 -0.300 0.000 1.276 346 P CA 0.037 62.940 63.100 -0.328 0.000 0.871 346 P CB 0.224 31.680 31.700 -0.407 0.000 1.313 347 Y N -0.141 120.238 120.300 0.132 0.000 2.421 347 Y HA -0.086 4.464 4.550 0.000 0.000 0.292 347 Y C 2.264 178.228 175.900 0.107 0.000 1.136 347 Y CA 0.428 58.650 58.100 0.203 0.000 1.255 347 Y CB -1.189 37.334 38.460 0.104 0.000 0.991 347 Y HN -0.134 nan 8.280 nan 0.000 0.552 348 L N 1.135 122.427 121.223 0.116 0.000 2.079 348 L HA -0.228 4.112 4.340 0.000 0.000 0.210 348 L C 2.307 179.170 176.870 -0.011 0.000 1.081 348 L CA 1.759 56.636 54.840 0.062 0.000 0.752 348 L CB -0.889 41.185 42.059 0.025 0.000 0.896 348 L HN 0.332 nan 8.230 nan 0.000 0.433 349 K N -2.136 118.177 120.400 -0.145 0.000 2.439 349 K HA -0.142 4.178 4.320 0.000 0.000 0.197 349 K C -0.322 176.081 176.600 -0.327 0.000 1.041 349 K CA 0.522 56.644 56.287 -0.276 0.000 0.970 349 K CB -0.333 31.912 32.500 -0.425 0.000 0.773 349 K HN 0.134 nan 8.250 nan 0.000 0.479 350 Y N 1.634 121.923 120.300 -0.019 0.000 2.342 350 Y HA 0.317 4.867 4.550 0.000 0.000 0.334 350 Y C 0.420 176.311 175.900 -0.015 0.000 1.067 350 Y CA -1.238 56.846 58.100 -0.027 0.000 1.128 350 Y CB 1.097 39.552 38.460 -0.008 0.000 1.200 350 Y HN -0.165 nan 8.280 nan 0.000 0.464 351 L N 5.439 126.726 121.223 0.106 0.000 2.461 351 L HA 0.074 4.415 4.340 0.000 0.000 0.272 351 L C -1.367 175.510 176.870 0.013 0.000 1.197 351 L CA -1.381 53.485 54.840 0.043 0.000 0.836 351 L CB 0.630 42.695 42.059 0.010 0.000 1.105 351 L HN 0.478 nan 8.230 nan 0.000 0.477 352 P HA -0.229 nan 4.420 nan 0.000 0.216 352 P C 1.587 178.787 177.300 -0.168 0.000 1.157 352 P CA 1.745 64.852 63.100 0.011 0.000 0.880 352 P CB 0.124 31.909 31.700 0.142 0.000 0.791 353 S N -1.601 113.794 115.700 -0.508 0.000 2.399 353 S HA -0.115 4.355 4.470 0.000 0.000 0.231 353 S C 1.946 176.442 174.600 -0.173 0.000 1.022 353 S CA 1.423 59.169 58.200 -0.757 0.000 0.983 353 S CB -1.614 61.044 63.200 -0.904 0.000 0.803 353 S HN -0.026 nan 8.310 nan 0.000 0.480 354 V N 1.557 121.314 119.914 -0.262 0.000 2.407 354 V HA 0.047 4.167 4.120 0.000 0.000 0.245 354 V C 2.376 178.318 176.094 -0.253 0.000 1.041 354 V CA 1.247 63.295 62.300 -0.420 0.000 1.040 354 V CB -0.627 30.963 31.823 -0.388 0.000 0.671 354 V HN 0.429 nan 8.190 nan 0.000 0.455 355 I N 0.670 121.156 120.570 -0.139 0.000 2.226 355 I HA -0.255 3.915 4.170 0.000 0.000 0.245 355 I C 2.624 178.708 176.117 -0.055 0.000 1.100 355 I CA 1.592 62.828 61.300 -0.106 0.000 1.374 355 I CB -0.447 37.531 38.000 -0.038 0.000 1.057 355 I HN 0.283 nan 8.210 nan 0.000 0.413 356 A N 0.568 123.391 122.820 0.005 0.000 1.902 356 A HA -0.114 4.206 4.320 0.000 0.000 0.217 356 A C 2.434 180.230 177.584 0.354 0.000 1.181 356 A CA 1.799 53.904 52.037 0.113 0.000 0.623 356 A CB -1.430 17.562 19.000 -0.014 0.000 0.818 356 A HN 0.458 nan 8.150 nan 0.000 0.443 357 G N -0.468 108.520 108.800 0.313 0.000 2.418 357 G HA2 -0.006 3.954 3.960 0.000 0.000 0.217 357 G HA3 -0.006 3.954 3.960 0.000 0.000 0.217 357 G C 1.745 176.588 174.900 -0.095 0.000 1.158 357 G CA 1.480 46.604 45.100 0.040 0.000 0.771 357 G HN 0.789 nan 8.290 nan 0.000 0.545 358 A N 1.097 123.823 122.820 -0.156 0.000 1.898 358 A HA 0.318 4.638 4.320 0.000 0.000 0.216 358 A C 2.793 180.399 177.584 0.036 0.000 1.181 358 A CA 2.170 54.136 52.037 -0.118 0.000 0.620 358 A CB -0.731 18.148 19.000 -0.202 0.000 0.819 358 A HN 0.779 nan 8.150 nan 0.000 0.442 359 A N -1.396 121.461 122.820 0.062 0.000 1.969 359 A HA 0.026 4.346 4.320 0.000 0.000 0.218 359 A C 1.989 179.710 177.584 0.228 0.000 1.169 359 A CA 1.514 53.599 52.037 0.080 0.000 0.635 359 A CB -0.619 18.406 19.000 0.042 0.000 0.810 359 A HN 0.649 nan 8.150 nan 0.000 0.445 360 F N 0.235 120.324 119.950 0.230 0.000 2.128 360 F HA -0.104 4.423 4.527 0.000 0.000 0.295 360 F C 2.184 178.180 175.800 0.326 0.000 1.100 360 F CA 2.039 60.254 58.000 0.358 0.000 1.260 360 F CB -0.742 38.580 39.000 0.536 0.000 1.009 360 F HN 0.491 nan 8.300 nan 0.000 0.476 361 H N -0.292 118.857 119.070 0.132 0.000 2.353 361 H HA -0.147 4.409 4.556 0.000 0.000 0.300 361 H C 2.066 177.387 175.328 -0.011 0.000 1.090 361 H CA 2.215 58.273 56.048 0.017 0.000 1.327 361 H CB -0.557 29.241 29.762 0.060 0.000 1.383 361 H HN 0.297 nan 8.280 nan 0.000 0.508 362 L N 0.410 121.589 121.223 -0.073 0.000 2.083 362 L HA -0.009 4.331 4.340 0.000 0.000 0.209 362 L C 2.388 179.240 176.870 -0.031 0.000 1.083 362 L CA 1.938 56.719 54.840 -0.097 0.000 0.752 362 L CB -1.337 40.727 42.059 0.008 0.000 0.899 362 L HN 0.457 nan 8.230 nan 0.000 0.433 363 A N -0.910 121.896 122.820 -0.025 0.000 1.872 363 A HA -0.143 4.178 4.320 0.000 0.000 0.214 363 A C 2.192 179.743 177.584 -0.056 0.000 1.187 363 A CA 1.442 53.479 52.037 -0.000 0.000 0.614 363 A CB -1.016 18.015 19.000 0.051 0.000 0.826 363 A HN 0.422 nan 8.150 nan 0.000 0.442 364 L N -1.270 119.833 121.223 -0.200 0.000 2.010 364 L HA -0.260 4.080 4.340 0.000 0.000 0.219 364 L C 2.282 179.082 176.870 -0.117 0.000 1.077 364 L CA 2.720 57.409 54.840 -0.251 0.000 0.773 364 L CB -1.072 40.687 42.059 -0.501 0.000 0.892 364 L HN 0.532 nan 8.230 nan 0.000 0.436 365 Y N -0.284 119.861 120.300 -0.258 0.000 2.145 365 Y HA -0.249 4.301 4.550 0.000 0.000 0.286 365 Y C 2.502 178.346 175.900 -0.093 0.000 1.145 365 Y CA 2.413 60.392 58.100 -0.202 0.000 1.148 365 Y CB -0.514 37.745 38.460 -0.336 0.000 0.981 365 Y HN 0.242 nan 8.280 nan 0.000 0.507 366 T N -0.674 113.989 114.554 0.181 0.000 2.674 366 T HA -0.190 4.160 4.350 0.000 0.000 0.265 366 T C 1.981 176.702 174.700 0.035 0.000 1.039 366 T CA 1.831 64.029 62.100 0.163 0.000 1.150 366 T CB -0.716 68.306 68.868 0.257 0.000 0.864 366 T HN 0.169 nan 8.240 nan 0.000 0.427 367 V N 1.496 121.419 119.914 0.015 0.000 2.379 367 V HA -0.084 4.036 4.120 0.000 0.000 0.245 367 V C 2.725 178.786 176.094 -0.055 0.000 1.044 367 V CA 2.057 64.348 62.300 -0.015 0.000 1.036 367 V CB -0.533 31.283 31.823 -0.013 0.000 0.664 367 V HN 0.765 nan 8.190 nan 0.000 0.453 368 T N -5.148 109.352 114.554 -0.090 0.000 2.955 368 T HA 0.431 4.781 4.350 0.000 0.000 0.251 368 T C 1.463 176.073 174.700 -0.150 0.000 1.002 368 T CA 1.149 63.191 62.100 -0.098 0.000 0.970 368 T CB 1.263 70.090 68.868 -0.070 0.000 1.091 368 T HN 0.785 nan 8.240 nan 0.000 0.495 369 G N 1.112 109.758 108.800 -0.256 0.000 2.284 369 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 369 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 369 G C 0.092 174.841 174.900 -0.250 0.000 1.009 369 G CA -0.037 44.842 45.100 -0.368 0.000 0.625 369 G HN 0.678 nan 8.290 nan 0.000 0.501 370 Q N 0.451 120.181 119.800 -0.116 0.000 2.526 370 Q HA 0.666 5.006 4.340 0.000 0.000 0.207 370 Q C -0.033 176.012 176.000 0.075 0.000 1.078 370 Q CA 0.615 56.413 55.803 -0.009 0.000 1.041 370 Q CB 0.770 29.504 28.738 -0.006 0.000 1.228 370 Q HN 0.294 nan 8.270 nan 0.000 0.603 371 S N -0.857 114.938 115.700 0.159 0.000 2.564 371 S HA 0.181 4.651 4.470 0.000 0.000 0.274 371 S C -1.545 173.284 174.600 0.382 0.000 1.124 371 S CA -0.833 57.581 58.200 0.356 0.000 0.869 371 S CB 0.835 64.266 63.200 0.386 0.000 1.105 371 S HN 0.674 nan 8.310 nan 0.000 0.472 372 W N 5.731 127.225 121.300 0.324 0.000 2.500 372 W HA -0.083 4.577 4.660 0.000 0.000 0.404 372 W C -2.370 174.239 176.519 0.149 0.000 0.828 372 W CA -0.375 57.088 57.345 0.196 0.000 0.898 372 W CB -0.243 29.249 29.460 0.054 0.000 1.003 372 W HN 0.360 nan 8.180 nan 0.000 0.617 373 P HA -0.178 nan 4.420 nan 0.000 0.269 373 P C 0.470 177.597 177.300 -0.288 0.000 1.211 373 P CA 0.601 63.625 63.100 -0.127 0.000 0.781 373 P CB 0.709 32.378 31.700 -0.052 0.000 0.877 374 E N 1.895 122.030 120.200 -0.109 0.000 2.153 374 E HA -0.170 4.180 4.350 0.000 0.000 0.194 374 E C 1.771 178.311 176.600 -0.100 0.000 0.988 374 E CA 2.019 58.375 56.400 -0.073 0.000 0.811 374 E CB -0.741 28.951 29.700 -0.014 0.000 0.746 374 E HN 0.450 nan 8.360 nan 0.000 0.466 375 S N -0.039 115.616 115.700 -0.075 0.000 2.399 375 S HA -0.134 4.336 4.470 0.000 0.000 0.231 375 S C 2.052 176.614 174.600 -0.064 0.000 1.022 375 S CA 1.122 59.325 58.200 0.005 0.000 0.983 375 S CB -0.464 62.794 63.200 0.096 0.000 0.803 375 S HN 0.306 nan 8.310 nan 0.000 0.480 376 L N 0.899 121.874 121.223 -0.412 0.000 2.179 376 L HA 0.094 4.434 4.340 0.000 0.000 0.208 376 L C 2.438 179.044 176.870 -0.441 0.000 1.096 376 L CA 0.612 54.961 54.840 -0.819 0.000 0.779 376 L CB -0.518 40.478 42.059 -1.772 0.000 0.922 376 L HN 0.297 nan 8.230 nan 0.000 0.443 377 I N -0.209 120.191 120.570 -0.282 0.000 2.151 377 I HA -0.361 3.809 4.170 0.000 0.000 0.243 377 I C 2.642 178.774 176.117 0.025 0.000 1.080 377 I CA 1.611 62.953 61.300 0.070 0.000 1.339 377 I CB -0.619 37.432 38.000 0.085 0.000 1.039 377 I HN 0.313 nan 8.210 nan 0.000 0.409 378 R N 0.652 121.135 120.500 -0.027 0.000 2.092 378 R HA -0.159 4.181 4.340 0.000 0.000 0.231 378 R C 2.369 178.653 176.300 -0.027 0.000 1.119 378 R CA 1.187 57.279 56.100 -0.013 0.000 0.970 378 R CB -0.252 30.042 30.300 -0.010 0.000 0.864 378 R HN 0.374 nan 8.270 nan 0.000 0.440 379 K N 0.402 120.764 120.400 -0.063 0.000 2.007 379 K HA -0.098 4.222 4.320 0.000 0.000 0.206 379 K C 2.061 178.578 176.600 -0.137 0.000 1.047 379 K CA 1.873 58.085 56.287 -0.125 0.000 0.937 379 K CB 0.048 32.444 32.500 -0.173 0.000 0.718 379 K HN 0.223 nan 8.250 nan 0.000 0.438 380 T N -3.314 111.179 114.554 -0.102 0.000 2.978 380 T HA 0.128 4.478 4.350 0.000 0.000 0.262 380 T C 1.394 175.926 174.700 -0.279 0.000 1.063 380 T CA 0.722 62.752 62.100 -0.116 0.000 1.140 380 T CB -0.023 68.884 68.868 0.065 0.000 0.886 380 T HN 0.408 nan 8.240 nan 0.000 0.470 381 G N 0.736 109.490 108.800 -0.075 0.000 2.147 381 G HA2 -0.217 3.744 3.960 0.000 0.000 0.244 381 G HA3 -0.217 3.744 3.960 0.000 0.000 0.244 381 G C -0.318 174.610 174.900 0.047 0.000 1.005 381 G CA 0.173 45.252 45.100 -0.035 0.000 0.713 381 G HN 0.609 nan 8.290 nan 0.000 0.515 382 Y N 0.777 121.189 120.300 0.186 0.000 2.387 382 Y HA 0.689 5.239 4.550 0.000 0.000 0.336 382 Y C 0.992 177.000 175.900 0.180 0.000 1.067 382 Y CA -0.687 57.478 58.100 0.109 0.000 1.114 382 Y CB 1.884 40.344 38.460 -0.000 0.000 1.208 382 Y HN 0.381 nan 8.280 nan 0.000 0.458 383 T N -1.104 113.555 114.554 0.175 0.000 2.910 383 T HA 0.313 4.663 4.350 0.000 0.000 0.287 383 T C 0.484 175.091 174.700 -0.154 0.000 1.050 383 T CA -0.803 61.358 62.100 0.101 0.000 1.011 383 T CB 1.115 70.039 68.868 0.093 0.000 1.195 383 T HN 0.394 nan 8.240 nan 0.000 0.540 384 L N 0.429 121.555 121.223 -0.162 0.000 2.265 384 L HA 0.126 4.466 4.340 0.000 0.000 0.215 384 L C 2.351 179.094 176.870 -0.211 0.000 1.117 384 L CA 1.679 56.340 54.840 -0.298 0.000 0.782 384 L CB -1.311 40.604 42.059 -0.240 0.000 0.914 384 L HN 0.908 nan 8.230 nan 0.000 0.441 385 E N -0.677 119.453 120.200 -0.116 0.000 2.016 385 E HA -0.157 4.193 4.350 0.000 0.000 0.190 385 E C 2.369 178.910 176.600 -0.098 0.000 0.985 385 E CA 1.559 57.910 56.400 -0.083 0.000 0.802 385 E CB -0.207 29.472 29.700 -0.035 0.000 0.762 385 E HN 0.555 nan 8.360 nan 0.000 0.448 386 S N 0.161 115.810 115.700 -0.084 0.000 2.400 386 S HA -0.166 4.304 4.470 0.000 0.000 0.232 386 S C 2.069 176.548 174.600 -0.203 0.000 1.025 386 S CA 1.246 59.389 58.200 -0.095 0.000 0.993 386 S CB -0.544 62.642 63.200 -0.023 0.000 0.808 386 S HN 0.276 nan 8.310 nan 0.000 0.478 387 L N 1.224 122.263 121.223 -0.307 0.000 2.240 387 L HA 0.052 4.392 4.340 0.000 0.000 0.211 387 L C 2.662 179.353 176.870 -0.300 0.000 1.106 387 L CA 1.056 55.653 54.840 -0.404 0.000 0.793 387 L CB -0.501 41.204 42.059 -0.590 0.000 0.927 387 L HN 0.349 nan 8.230 nan 0.000 0.446 388 K N 0.813 121.073 120.400 -0.234 0.000 2.066 388 K HA -0.239 4.081 4.320 0.000 0.000 0.221 388 K C -0.585 175.937 176.600 -0.130 0.000 1.056 388 K CA 2.430 58.613 56.287 -0.172 0.000 0.950 388 K CB -1.038 31.389 32.500 -0.122 0.000 0.726 388 K HN 0.166 nan 8.250 nan 0.000 0.456 389 P HA -0.209 nan 4.420 nan 0.000 0.213 389 P C 1.751 178.997 177.300 -0.090 0.000 1.170 389 P CA 1.592 64.681 63.100 -0.019 0.000 0.902 389 P CB -0.464 31.286 31.700 0.083 0.000 0.789 390 C N -0.528 118.590 119.300 -0.304 0.000 2.413 390 C HA -0.100 4.360 4.460 0.000 0.000 0.277 390 C C 2.713 177.494 174.990 -0.349 0.000 1.265 390 C CA 0.492 59.012 59.018 -0.830 0.000 1.752 390 C CB -2.126 24.919 27.740 -1.158 0.000 1.998 390 C HN 0.076 nan 8.230 nan 0.000 0.489 391 L N 0.820 121.898 121.223 -0.243 0.000 2.046 391 L HA -0.097 4.243 4.340 0.000 0.000 0.208 391 L C 2.494 179.338 176.870 -0.044 0.000 1.077 391 L CA 2.105 56.867 54.840 -0.131 0.000 0.747 391 L CB -1.154 40.813 42.059 -0.152 0.000 0.896 391 L HN 0.343 nan 8.230 nan 0.000 0.432 392 M N -1.057 118.516 119.600 -0.046 0.000 2.108 392 M HA -0.211 4.269 4.480 0.000 0.000 0.261 392 M C 1.918 178.258 176.300 0.066 0.000 1.066 392 M CA 1.418 56.731 55.300 0.022 0.000 1.107 392 M CB -1.261 31.342 32.600 0.005 0.000 1.356 392 M HN 0.219 nan 8.290 nan 0.000 0.406 393 D N 0.527 120.940 120.400 0.022 0.000 2.084 393 D HA -0.129 4.512 4.640 0.000 0.000 0.194 393 D C 2.076 178.483 176.300 0.178 0.000 0.990 393 D CA 1.045 55.068 54.000 0.038 0.000 0.826 393 D CB -0.248 40.498 40.800 -0.091 0.000 0.971 393 D HN 0.165 nan 8.370 nan 0.000 0.453 394 L N 0.630 121.969 121.223 0.194 0.000 2.046 394 L HA -0.184 4.156 4.340 0.000 0.000 0.208 394 L C 2.272 179.267 176.870 0.207 0.000 1.077 394 L CA 1.775 56.728 54.840 0.189 0.000 0.747 394 L CB -0.876 41.215 42.059 0.052 0.000 0.896 394 L HN 0.107 nan 8.230 nan 0.000 0.432 395 H N -0.711 118.411 119.070 0.086 0.000 2.265 395 H HA -0.191 4.365 4.556 0.000 0.000 0.295 395 H C 2.182 177.582 175.328 0.119 0.000 1.084 395 H CA 2.175 58.290 56.048 0.111 0.000 1.261 395 H CB -0.063 29.724 29.762 0.042 0.000 1.360 395 H HN 0.338 nan 8.280 nan 0.000 0.487 396 Q N -0.423 119.431 119.800 0.090 0.000 2.135 396 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 396 Q C 2.418 178.453 176.000 0.058 0.000 0.981 396 Q CA 1.948 57.750 55.803 -0.001 0.000 0.856 396 Q CB -0.821 27.938 28.738 0.035 0.000 0.902 396 Q HN 0.557 nan 8.270 nan 0.000 0.425 397 T N 0.739 115.378 114.554 0.142 0.000 2.777 397 T HA -0.148 4.202 4.350 0.000 0.000 0.266 397 T C 1.551 176.346 174.700 0.158 0.000 1.040 397 T CA 1.136 63.327 62.100 0.152 0.000 1.141 397 T CB -0.424 68.545 68.868 0.169 0.000 0.868 397 T HN 0.220 nan 8.240 nan 0.000 0.444 398 Y N 2.151 122.449 120.300 -0.002 0.000 2.053 398 Y HA -0.101 4.449 4.550 0.000 0.000 0.277 398 Y C 2.098 178.006 175.900 0.013 0.000 1.159 398 Y CA 0.790 58.901 58.100 0.019 0.000 1.125 398 Y CB -1.015 37.485 38.460 0.067 0.000 0.969 398 Y HN 0.158 nan 8.280 nan 0.000 0.492 399 L N -0.147 121.033 121.223 -0.072 0.000 2.187 399 L HA -0.248 4.092 4.340 0.000 0.000 0.213 399 L C 2.050 178.891 176.870 -0.049 0.000 1.100 399 L CA 1.734 56.479 54.840 -0.158 0.000 0.765 399 L CB -0.431 41.488 42.059 -0.234 0.000 0.904 399 L HN 0.154 nan 8.230 nan 0.000 0.437 400 K N -0.548 119.864 120.400 0.020 0.000 2.367 400 K HA 0.212 4.532 4.320 0.000 0.000 0.194 400 K C 2.091 178.754 176.600 0.105 0.000 1.027 400 K CA 0.503 56.819 56.287 0.048 0.000 1.075 400 K CB 0.155 32.684 32.500 0.048 0.000 0.845 400 K HN 0.158 nan 8.250 nan 0.000 0.529 401 A N 3.300 126.204 122.820 0.141 0.000 1.883 401 A HA -0.217 4.103 4.320 0.000 0.000 0.222 401 A C -0.575 177.110 177.584 0.169 0.000 1.339 401 A CA 1.959 54.103 52.037 0.179 0.000 0.692 401 A CB -1.908 17.248 19.000 0.260 0.000 0.845 401 A HN 0.145 nan 8.150 nan 0.000 0.467 402 P HA -0.154 nan 4.420 nan 0.000 0.218 402 P C 1.027 178.385 177.300 0.097 0.000 1.146 402 P CA 1.766 64.931 63.100 0.108 0.000 0.820 402 P CB -0.109 31.634 31.700 0.072 0.000 0.778 403 Q N -3.059 116.796 119.800 0.092 0.000 2.402 403 Q HA 0.019 4.359 4.340 0.000 0.000 0.206 403 Q C 0.899 176.946 176.000 0.078 0.000 0.919 403 Q CA 0.119 55.961 55.803 0.066 0.000 0.923 403 Q CB -0.769 27.989 28.738 0.033 0.000 1.048 403 Q HN 0.400 nan 8.270 nan 0.000 0.515 404 H N 0.147 119.240 119.070 0.038 0.000 3.115 404 H HA -0.027 4.529 4.556 0.000 0.000 0.324 404 H C 1.005 176.355 175.328 0.037 0.000 1.007 404 H CA 0.832 56.902 56.048 0.037 0.000 1.385 404 H CB 0.940 30.726 29.762 0.039 0.000 1.351 404 H HN 0.276 nan 8.280 nan 0.000 0.592 405 A N 4.891 127.736 122.820 0.041 0.000 2.024 405 A HA -0.176 4.145 4.320 0.000 0.000 0.220 405 A C 1.038 178.787 177.584 0.276 0.000 1.164 405 A CA 1.129 53.248 52.037 0.136 0.000 0.643 405 A CB 0.019 19.048 19.000 0.049 0.000 0.806 405 A HN 0.628 nan 8.150 nan 0.000 0.451 406 Q N -0.324 119.815 119.800 0.564 0.000 2.278 406 Q HA 0.443 4.783 4.340 0.000 0.000 0.257 406 Q C 0.148 176.195 176.000 0.078 0.000 0.928 406 Q CA -0.002 55.917 55.803 0.195 0.000 0.932 406 Q CB 1.474 30.208 28.738 -0.007 0.000 1.221 406 Q HN 0.405 nan 8.270 nan 0.000 0.434 407 Q N 0.619 120.469 119.800 0.083 0.000 2.164 407 Q HA 0.201 4.541 4.340 0.000 0.000 0.226 407 Q C 0.635 176.688 176.000 0.088 0.000 0.813 407 Q CA 0.073 55.927 55.803 0.085 0.000 0.978 407 Q CB 0.892 29.690 28.738 0.099 0.000 1.149 407 Q HN 0.511 nan 8.270 nan 0.000 0.489 408 S N 1.066 116.811 115.700 0.075 0.000 2.399 408 S HA -0.037 4.433 4.470 0.000 0.000 0.231 408 S C 1.959 176.626 174.600 0.112 0.000 1.022 408 S CA 0.785 59.034 58.200 0.082 0.000 0.983 408 S CB -0.026 63.215 63.200 0.067 0.000 0.803 408 S HN 0.327 nan 8.310 nan 0.000 0.480 409 I N 1.324 121.964 120.570 0.116 0.000 2.142 409 I HA -0.207 3.963 4.170 0.000 0.000 0.240 409 I C 2.741 179.106 176.117 0.414 0.000 1.078 409 I CA 1.246 62.680 61.300 0.223 0.000 1.343 409 I CB -0.346 37.690 38.000 0.060 0.000 1.046 409 I HN 0.201 nan 8.210 nan 0.000 0.405 410 R N 0.636 121.348 120.500 0.354 0.000 2.091 410 R HA -0.172 4.168 4.340 0.000 0.000 0.238 410 R C 2.104 178.537 176.300 0.222 0.000 1.136 410 R CA 1.309 57.629 56.100 0.365 0.000 0.959 410 R CB -0.255 30.204 30.300 0.265 0.000 0.856 410 R HN 0.383 nan 8.270 nan 0.000 0.437 411 E N 0.488 120.788 120.200 0.166 0.000 2.274 411 E HA -0.158 4.192 4.350 0.000 0.000 0.194 411 E C 1.666 178.328 176.600 0.103 0.000 0.996 411 E CA 0.737 57.205 56.400 0.114 0.000 0.840 411 E CB 0.003 29.756 29.700 0.087 0.000 0.772 411 E HN 0.359 nan 8.360 nan 0.000 0.491 412 K N 0.060 120.534 120.400 0.124 0.000 2.116 412 K HA -0.079 4.241 4.320 0.000 0.000 0.203 412 K C 1.167 177.751 176.600 -0.025 0.000 1.052 412 K CA 0.652 56.961 56.287 0.036 0.000 0.952 412 K CB -0.011 32.480 32.500 -0.014 0.000 0.729 412 K HN 0.046 nan 8.250 nan 0.000 0.446 413 Y N 1.319 121.637 120.300 0.030 0.000 2.471 413 Y HA 0.101 4.651 4.550 0.000 0.000 0.286 413 Y C 1.347 177.245 175.900 -0.002 0.000 1.188 413 Y CA 0.420 58.501 58.100 -0.032 0.000 1.286 413 Y CB 0.466 38.814 38.460 -0.186 0.000 1.072 413 Y HN 0.060 nan 8.280 nan 0.000 0.517 414 K N -0.282 120.187 120.400 0.116 0.000 2.211 414 K HA -0.048 4.272 4.320 0.000 0.000 0.201 414 K C 0.931 177.581 176.600 0.083 0.000 1.052 414 K CA 0.050 56.385 56.287 0.079 0.000 0.973 414 K CB -0.020 32.513 32.500 0.054 0.000 0.766 414 K HN 0.144 nan 8.250 nan 0.000 0.466 415 N N 1.622 120.378 118.700 0.094 0.000 2.226 415 N HA -0.136 4.604 4.740 0.000 0.000 0.232 415 N C 1.026 176.547 175.510 0.018 0.000 1.255 415 N CA 0.860 53.940 53.050 0.049 0.000 0.855 415 N CB 0.912 39.425 38.487 0.043 0.000 1.095 415 N HN 0.141 nan 8.380 nan 0.000 0.444 416 S N 2.564 118.227 115.700 -0.061 0.000 2.368 416 S HA -0.196 4.274 4.470 0.000 0.000 0.225 416 S C 1.790 176.256 174.600 -0.224 0.000 1.030 416 S CA 1.458 59.586 58.200 -0.119 0.000 0.999 416 S CB -0.311 62.815 63.200 -0.123 0.000 0.844 416 S HN 0.761 nan 8.310 nan 0.000 0.459 417 K N -0.144 120.067 120.400 -0.315 0.000 2.218 417 K HA -0.129 4.191 4.320 0.000 0.000 0.205 417 K C 0.325 176.655 176.600 -0.452 0.000 1.046 417 K CA 1.330 57.332 56.287 -0.475 0.000 0.933 417 K CB -0.214 31.871 32.500 -0.693 0.000 0.728 417 K HN 0.605 nan 8.250 nan 0.000 0.454 418 Y N -0.059 120.262 120.300 0.034 0.000 2.708 418 Y HA 0.169 4.719 4.550 0.000 0.000 0.287 418 Y C -0.563 175.513 175.900 0.293 0.000 1.145 418 Y CA -0.608 57.605 58.100 0.189 0.000 1.249 418 Y CB -0.327 38.135 38.460 0.003 0.000 1.152 418 Y HN 0.152 nan 8.280 nan 0.000 0.532 419 H N -1.128 117.993 119.070 0.086 0.000 2.690 419 H HA -0.185 4.371 4.556 0.000 0.000 0.309 419 H C 1.792 177.160 175.328 0.066 0.000 1.138 419 H CA 0.530 56.615 56.048 0.062 0.000 1.142 419 H CB -1.524 28.277 29.762 0.065 0.000 1.410 419 H HN 0.587 nan 8.280 nan 0.000 0.409 420 G N -0.394 108.496 108.800 0.150 0.000 2.352 420 G HA2 -0.384 3.576 3.960 0.000 0.000 0.295 420 G HA3 -0.384 3.576 3.960 0.000 0.000 0.295 420 G C 1.507 176.444 174.900 0.061 0.000 0.991 420 G CA 1.437 46.594 45.100 0.095 0.000 0.796 420 G HN 1.234 nan 8.290 nan 0.000 0.511 421 V N -1.179 118.784 119.914 0.081 0.000 2.546 421 V HA -0.162 3.958 4.120 0.000 0.000 0.254 421 V C 2.654 178.608 176.094 -0.233 0.000 1.076 421 V CA 2.817 65.101 62.300 -0.026 0.000 1.087 421 V CB -0.745 31.085 31.823 0.012 0.000 0.674 421 V HN 1.276 nan 8.190 nan 0.000 0.470 422 S N 0.047 115.513 115.700 -0.389 0.000 2.603 422 S HA 0.128 4.598 4.470 0.000 0.000 0.229 422 S C 1.504 176.019 174.600 -0.141 0.000 0.972 422 S CA 1.270 59.122 58.200 -0.580 0.000 0.935 422 S CB -0.699 62.162 63.200 -0.564 0.000 0.769 422 S HN 0.684 nan 8.310 nan 0.000 0.536 423 L N 0.521 121.708 121.223 -0.061 0.000 2.585 423 L HA 0.386 4.726 4.340 0.000 0.000 0.226 423 L C 0.362 177.242 176.870 0.017 0.000 1.113 423 L CA -0.170 54.670 54.840 -0.001 0.000 0.876 423 L CB -0.281 41.784 42.059 0.010 0.000 1.072 423 L HN 0.249 nan 8.230 nan 0.000 0.468 424 L N 0.681 121.922 121.223 0.029 0.000 2.453 424 L HA 0.076 4.416 4.340 0.000 0.000 0.272 424 L C -0.083 176.822 176.870 0.058 0.000 1.182 424 L CA -0.033 54.842 54.840 0.058 0.000 0.858 424 L CB -0.156 41.956 42.059 0.089 0.000 1.120 424 L HN 0.166 nan 8.230 nan 0.000 0.474 425 N N 3.651 122.360 118.700 0.016 0.000 2.497 425 N HA 0.226 4.966 4.740 0.000 0.000 0.271 425 N C -2.274 173.184 175.510 -0.086 0.000 1.142 425 N CA -1.026 51.997 53.050 -0.046 0.000 0.965 425 N CB 0.481 38.949 38.487 -0.031 0.000 1.077 425 N HN 0.476 nan 8.380 nan 0.000 0.462 426 P HA 0.179 nan 4.420 nan 0.000 0.274 426 P C -2.621 174.648 177.300 -0.052 0.000 1.231 426 P CA -1.113 61.760 63.100 -0.378 0.000 0.790 426 P CB 0.107 31.261 31.700 -0.910 0.000 0.951 427 P HA 0.082 nan 4.420 nan 0.000 0.271 427 P C 0.827 178.267 177.300 0.233 0.000 1.218 427 P CA -0.038 63.188 63.100 0.209 0.000 0.780 427 P CB 0.776 32.683 31.700 0.345 0.000 0.901 428 E N 0.965 121.260 120.200 0.159 0.000 2.216 428 E HA -0.017 4.333 4.350 0.000 0.000 0.192 428 E C 0.060 176.814 176.600 0.257 0.000 0.988 428 E CA 0.596 57.074 56.400 0.129 0.000 0.834 428 E CB -0.213 29.529 29.700 0.071 0.000 0.772 428 E HN 0.563 nan 8.360 nan 0.000 0.479 429 T N -2.519 112.170 114.554 0.225 0.000 2.841 429 T HA 0.503 4.853 4.350 0.000 0.000 0.296 429 T C 0.461 175.119 174.700 -0.071 0.000 1.166 429 T CA -0.866 61.308 62.100 0.124 0.000 1.007 429 T CB 1.463 70.378 68.868 0.078 0.000 1.253 429 T HN 0.031 nan 8.240 nan 0.000 0.511 430 L N -0.199 120.874 121.223 -0.251 0.000 2.685 430 L HA 0.420 4.760 4.340 0.000 0.000 0.235 430 L C -0.037 176.689 176.870 -0.241 0.000 1.070 430 L CA -0.301 54.243 54.840 -0.493 0.000 0.888 430 L CB -0.224 41.488 42.059 -0.579 0.000 1.203 430 L HN 0.870 nan 8.230 nan 0.000 0.499 431 N N 0.699 119.347 118.700 -0.086 0.000 2.765 431 N HA -0.110 4.630 4.740 0.000 0.000 0.254 431 N C -1.029 174.468 175.510 -0.022 0.000 1.094 431 N CA 0.235 53.283 53.050 -0.003 0.000 0.680 431 N CB -0.958 37.578 38.487 0.083 0.000 0.902 431 N HN 0.091 nan 8.380 nan 0.000 0.557 432 L N 0.000 121.191 121.223 -0.054 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 432 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502