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 1okw_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 0.000 176.010 176.094 -0.139 0.000 1.182 175 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 175 V CB 0.000 31.738 31.823 -0.141 0.000 1.184 176 P HA -0.035 nan 4.420 nan 0.000 0.255 176 P C 0.101 177.148 177.300 -0.422 0.000 1.114 176 P CA 0.802 63.700 63.100 -0.336 0.000 0.765 176 P CB 0.194 31.919 31.700 0.042 0.000 0.694 177 D N 1.388 121.413 120.400 -0.625 0.000 2.395 177 D HA -0.088 4.552 4.640 -0.000 0.000 0.250 177 D C 0.385 176.418 176.300 -0.445 0.000 1.203 177 D CA 0.133 53.877 54.000 -0.427 0.000 0.872 177 D CB -1.142 39.499 40.800 -0.265 0.000 0.941 177 D HN 0.652 nan 8.370 nan 0.000 0.504 178 Y N -4.824 115.522 120.300 0.077 0.000 2.825 178 Y HA 0.276 4.826 4.550 -0.000 0.000 0.259 178 Y C 1.622 177.591 175.900 0.115 0.000 1.113 178 Y CA -0.973 57.173 58.100 0.076 0.000 1.241 178 Y CB -0.832 37.652 38.460 0.040 0.000 1.331 178 Y HN 0.053 nan 8.280 nan 0.000 0.570 179 H N 1.844 121.021 119.070 0.177 0.000 2.267 179 H HA -0.208 4.348 4.556 -0.000 0.000 0.291 179 H C 1.777 177.212 175.328 0.178 0.000 1.094 179 H CA 2.960 59.107 56.048 0.165 0.000 1.227 179 H CB 0.212 30.029 29.762 0.093 0.000 1.351 179 H HN 0.499 nan 8.280 nan 0.000 0.483 180 E N -0.486 119.827 120.200 0.188 0.000 2.058 180 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 180 E C 1.960 178.648 176.600 0.146 0.000 0.997 180 E CA 1.246 57.726 56.400 0.135 0.000 0.801 180 E CB -0.004 29.781 29.700 0.141 0.000 0.746 180 E HN 0.623 nan 8.360 nan 0.000 0.450 181 D N 0.400 120.894 120.400 0.157 0.000 2.117 181 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 181 D C 2.020 178.415 176.300 0.159 0.000 0.987 181 D CA 0.778 54.868 54.000 0.150 0.000 0.829 181 D CB -0.141 40.752 40.800 0.155 0.000 0.961 181 D HN 0.191 nan 8.370 nan 0.000 0.460 182 I N 0.598 121.263 120.570 0.158 0.000 2.142 182 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 182 I C 2.564 178.751 176.117 0.117 0.000 1.078 182 I CA 1.106 62.489 61.300 0.139 0.000 1.343 182 I CB -0.425 37.636 38.000 0.102 0.000 1.046 182 I HN 0.175 nan 8.210 nan 0.000 0.405 183 H N 1.001 120.053 119.070 -0.031 0.000 2.319 183 H HA -0.192 4.364 4.556 -0.000 0.000 0.297 183 H C 2.142 177.520 175.328 0.084 0.000 1.097 183 H CA 2.338 58.378 56.048 -0.014 0.000 1.285 183 H CB -0.048 29.647 29.762 -0.111 0.000 1.368 183 H HN 0.239 nan 8.280 nan 0.000 0.495 184 T N 0.549 115.153 114.554 0.083 0.000 2.684 184 T HA -0.212 4.137 4.350 -0.000 0.000 0.267 184 T C 1.724 176.451 174.700 0.045 0.000 1.036 184 T CA 1.665 63.792 62.100 0.045 0.000 1.148 184 T CB -0.739 68.203 68.868 0.122 0.000 0.863 184 T HN 0.409 nan 8.240 nan 0.000 0.436 185 Y N 1.753 122.043 120.300 -0.016 0.000 2.114 185 Y HA -0.060 4.490 4.550 -0.000 0.000 0.284 185 Y C 2.092 177.978 175.900 -0.023 0.000 1.143 185 Y CA 0.973 59.065 58.100 -0.013 0.000 1.135 185 Y CB -0.725 37.730 38.460 -0.009 0.000 0.980 185 Y HN 0.125 nan 8.280 nan 0.000 0.499 186 L N -0.256 120.892 121.223 -0.124 0.000 2.081 186 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 186 L C 2.567 179.427 176.870 -0.016 0.000 1.080 186 L CA 1.352 56.085 54.840 -0.179 0.000 0.754 186 L CB -0.535 41.350 42.059 -0.290 0.000 0.893 186 L HN 0.144 nan 8.230 nan 0.000 0.433 187 R N -0.195 120.287 120.500 -0.031 0.000 2.148 187 R HA -0.119 4.221 4.340 -0.000 0.000 0.227 187 R C 2.000 178.272 176.300 -0.046 0.000 1.103 187 R CA 0.859 56.943 56.100 -0.028 0.000 0.983 187 R CB -0.281 29.921 30.300 -0.164 0.000 0.874 187 R HN 0.506 nan 8.270 nan 0.000 0.451 188 E N -0.279 119.861 120.200 -0.100 0.000 2.076 188 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 188 E C 1.589 178.103 176.600 -0.142 0.000 0.979 188 E CA 0.666 57.004 56.400 -0.104 0.000 0.807 188 E CB 0.208 29.846 29.700 -0.104 0.000 0.761 188 E HN 0.018 nan 8.360 nan 0.000 0.454 189 M N 0.867 120.312 119.600 -0.258 0.000 2.254 189 M HA -0.116 4.364 4.480 -0.000 0.000 0.265 189 M C 1.976 178.227 176.300 -0.082 0.000 1.066 189 M CA 1.319 56.484 55.300 -0.225 0.000 1.123 189 M CB -0.816 31.573 32.600 -0.353 0.000 1.388 189 M HN 0.194 nan 8.290 nan 0.000 0.425 190 E N -0.590 119.600 120.200 -0.018 0.000 2.274 190 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 190 E C 1.659 178.278 176.600 0.032 0.000 0.996 190 E CA 0.990 57.422 56.400 0.052 0.000 0.840 190 E CB -0.405 29.386 29.700 0.152 0.000 0.772 190 E HN 0.242 nan 8.360 nan 0.000 0.491 191 V N 0.705 120.626 119.914 0.011 0.000 3.041 191 V HA -0.086 4.034 4.120 -0.000 0.000 0.260 191 V C 1.772 177.870 176.094 0.006 0.000 1.105 191 V CA 1.599 63.906 62.300 0.012 0.000 1.125 191 V CB -0.224 31.604 31.823 0.008 0.000 0.730 191 V HN 0.200 nan 8.190 nan 0.000 0.479 192 K N -1.717 118.680 120.400 -0.006 0.000 2.365 192 K HA 0.128 4.448 4.320 -0.000 0.000 0.195 192 K C 1.472 178.073 176.600 0.002 0.000 1.079 192 K CA 0.450 56.733 56.287 -0.005 0.000 0.979 192 K CB 0.240 32.729 32.500 -0.018 0.000 0.929 192 K HN 0.325 nan 8.250 nan 0.000 0.523 193 C N 2.103 121.406 119.300 0.005 0.000 2.614 193 C HA 0.212 4.672 4.460 -0.000 0.000 0.299 193 C C 0.460 175.471 174.990 0.035 0.000 1.293 193 C CA -0.728 58.302 59.018 0.019 0.000 1.713 193 C CB -1.203 26.547 27.740 0.017 0.000 1.890 193 C HN 0.228 nan 8.230 nan 0.000 0.602 194 K N 2.318 122.738 120.400 0.034 0.000 2.416 194 K HA 0.170 4.490 4.320 -0.000 0.000 0.283 194 K C -2.234 174.394 176.600 0.047 0.000 1.037 194 K CA -0.876 55.438 56.287 0.045 0.000 0.995 194 K CB 0.507 33.030 32.500 0.038 0.000 0.938 194 K HN 0.116 nan 8.250 nan 0.000 0.475 195 P HA -0.016 nan 4.420 nan 0.000 0.268 195 P C -0.982 176.379 177.300 0.102 0.000 1.208 195 P CA -0.092 63.061 63.100 0.089 0.000 0.777 195 P CB 0.393 32.192 31.700 0.164 0.000 0.875 196 K N 1.788 122.254 120.400 0.109 0.000 2.451 196 K HA 0.033 4.353 4.320 -0.000 0.000 0.280 196 K C 1.382 178.071 176.600 0.149 0.000 1.020 196 K CA 0.017 56.369 56.287 0.108 0.000 1.008 196 K CB -0.032 32.523 32.500 0.091 0.000 0.917 196 K HN 0.142 nan 8.250 nan 0.000 0.478 197 V N 2.316 122.264 119.914 0.055 0.000 2.252 197 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 197 V C 2.201 178.272 176.094 -0.037 0.000 1.056 197 V CA 2.448 64.744 62.300 -0.006 0.000 1.022 197 V CB -0.995 30.802 31.823 -0.043 0.000 0.641 197 V HN 0.944 nan 8.190 nan 0.000 0.445 198 G N -0.562 108.235 108.800 -0.005 0.000 2.572 198 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 198 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 198 G C 1.349 176.229 174.900 -0.034 0.000 1.133 198 G CA 0.709 45.790 45.100 -0.032 0.000 0.791 198 G HN 0.734 nan 8.290 nan 0.000 0.538 199 Y N 0.788 121.075 120.300 -0.022 0.000 2.096 199 Y HA -0.285 4.265 4.550 -0.000 0.000 0.278 199 Y C 2.295 178.186 175.900 -0.014 0.000 1.192 199 Y CA 1.891 59.980 58.100 -0.019 0.000 1.143 199 Y CB -0.714 37.738 38.460 -0.014 0.000 0.963 199 Y HN 0.200 nan 8.280 nan 0.000 0.505 200 M N 1.834 121.256 119.600 -0.297 0.000 2.374 200 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 200 M C 2.134 178.411 176.300 -0.038 0.000 1.067 200 M CA 1.879 57.090 55.300 -0.148 0.000 1.103 200 M CB -0.642 31.752 32.600 -0.343 0.000 1.402 200 M HN 0.535 nan 8.290 nan 0.000 0.444 201 K N -0.730 119.636 120.400 -0.056 0.000 2.365 201 K HA -0.139 4.181 4.320 -0.000 0.000 0.199 201 K C 1.100 177.701 176.600 0.001 0.000 1.045 201 K CA 1.194 57.463 56.287 -0.031 0.000 0.962 201 K CB -0.145 32.329 32.500 -0.044 0.000 0.759 201 K HN 0.336 nan 8.250 nan 0.000 0.469 202 K N 0.526 120.943 120.400 0.029 0.000 2.358 202 K HA 0.136 4.455 4.320 -0.000 0.000 0.200 202 K C -0.063 176.564 176.600 0.045 0.000 1.030 202 K CA -0.178 56.129 56.287 0.033 0.000 1.097 202 K CB 0.751 33.274 32.500 0.038 0.000 0.862 202 K HN 0.091 nan 8.250 nan 0.000 0.534 203 Q N 1.172 121.014 119.800 0.070 0.000 2.307 203 Q HA 0.085 4.425 4.340 -0.000 0.000 0.259 203 Q C -1.994 174.030 176.000 0.039 0.000 0.998 203 Q CA -1.432 54.411 55.803 0.066 0.000 0.923 203 Q CB 1.128 29.934 28.738 0.114 0.000 1.196 203 Q HN 0.023 nan 8.270 nan 0.000 0.416 204 P HA -0.125 nan 4.420 nan 0.000 0.217 204 P C 0.498 177.809 177.300 0.019 0.000 1.150 204 P CA 1.210 64.321 63.100 0.017 0.000 0.832 204 P CB 0.458 32.165 31.700 0.012 0.000 0.787 205 D N -1.718 118.698 120.400 0.027 0.000 2.469 205 D HA 0.139 4.779 4.640 -0.000 0.000 0.213 205 D C 0.540 176.860 176.300 0.033 0.000 1.135 205 D CA -0.169 53.846 54.000 0.026 0.000 0.834 205 D CB 0.262 41.077 40.800 0.025 0.000 1.009 205 D HN 0.146 nan 8.370 nan 0.000 0.507 206 I N -3.986 116.611 120.570 0.045 0.000 3.206 206 I HA 0.692 4.862 4.170 -0.000 0.000 0.313 206 I C -0.459 175.687 176.117 0.048 0.000 1.103 206 I CA -0.742 60.590 61.300 0.054 0.000 0.985 206 I CB 2.479 40.526 38.000 0.079 0.000 1.240 206 I HN -0.360 nan 8.210 nan 0.000 0.464 207 T N 0.536 115.118 114.554 0.046 0.000 2.923 207 T HA 0.330 4.680 4.350 -0.000 0.000 0.311 207 T C 0.385 175.097 174.700 0.021 0.000 1.183 207 T CA -0.489 61.624 62.100 0.021 0.000 1.020 207 T CB 1.672 70.549 68.868 0.014 0.000 1.165 207 T HN 0.833 nan 8.240 nan 0.000 0.482 208 N N 0.789 119.483 118.700 -0.011 0.000 2.096 208 N HA -0.184 4.556 4.740 -0.000 0.000 0.195 208 N C 1.789 177.316 175.510 0.028 0.000 1.017 208 N CA 1.811 54.855 53.050 -0.009 0.000 0.870 208 N CB 0.045 38.509 38.487 -0.039 0.000 1.024 208 N HN 0.460 nan 8.380 nan 0.000 0.434 209 S N 0.822 116.536 115.700 0.025 0.000 2.382 209 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 209 S C 1.916 176.547 174.600 0.052 0.000 1.027 209 S CA 1.060 59.282 58.200 0.037 0.000 0.991 209 S CB -0.186 63.024 63.200 0.017 0.000 0.823 209 S HN 0.322 nan 8.310 nan 0.000 0.469 210 M N 0.976 120.605 119.600 0.047 0.000 2.132 210 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 210 M C 2.554 178.900 176.300 0.077 0.000 1.065 210 M CA 1.311 56.645 55.300 0.055 0.000 1.122 210 M CB -0.398 32.232 32.600 0.051 0.000 1.365 210 M HN 0.251 nan 8.290 nan 0.000 0.411 211 R N 0.854 121.405 120.500 0.085 0.000 2.091 211 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 211 R C 2.148 178.511 176.300 0.104 0.000 1.136 211 R CA 1.719 57.882 56.100 0.105 0.000 0.959 211 R CB -0.314 30.053 30.300 0.113 0.000 0.856 211 R HN 0.344 nan 8.270 nan 0.000 0.437 212 A N 1.207 124.086 122.820 0.099 0.000 1.908 212 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 212 A C 2.185 179.845 177.584 0.127 0.000 1.181 212 A CA 1.649 53.757 52.037 0.118 0.000 0.627 212 A CB -0.540 18.555 19.000 0.158 0.000 0.818 212 A HN 0.404 nan 8.150 nan 0.000 0.445 213 I N -1.026 119.614 120.570 0.117 0.000 2.286 213 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 213 I C 2.391 178.610 176.117 0.171 0.000 1.115 213 I CA 1.070 62.445 61.300 0.124 0.000 1.392 213 I CB -0.172 37.876 38.000 0.081 0.000 1.065 213 I HN 0.413 nan 8.210 nan 0.000 0.418 214 L N 0.216 121.536 121.223 0.162 0.000 2.027 214 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 214 L C 2.363 179.398 176.870 0.275 0.000 1.074 214 L CA 1.833 56.811 54.840 0.231 0.000 0.745 214 L CB -0.454 41.711 42.059 0.176 0.000 0.898 214 L HN -0.019 nan 8.230 nan 0.000 0.433 215 V N -0.100 119.916 119.914 0.169 0.000 2.358 215 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 215 V C 2.433 178.586 176.094 0.099 0.000 1.047 215 V CA 1.977 64.341 62.300 0.107 0.000 1.035 215 V CB -0.864 30.987 31.823 0.047 0.000 0.658 215 V HN 0.583 nan 8.190 nan 0.000 0.452 216 D N -1.116 119.356 120.400 0.121 0.000 2.123 216 D HA -0.275 4.365 4.640 -0.000 0.000 0.196 216 D C 1.995 178.397 176.300 0.169 0.000 0.992 216 D CA 1.789 55.859 54.000 0.116 0.000 0.833 216 D CB -0.046 40.831 40.800 0.128 0.000 0.954 216 D HN 0.591 nan 8.370 nan 0.000 0.455 217 W N 1.752 123.084 121.300 0.054 0.000 2.338 217 W HA -0.149 4.511 4.660 -0.000 0.000 0.304 217 W C 2.257 178.821 176.519 0.076 0.000 1.212 217 W CA 1.030 58.415 57.345 0.066 0.000 1.264 217 W CB -0.710 28.792 29.460 0.070 0.000 1.142 217 W HN -0.025 nan 8.180 nan 0.000 0.512 218 L N -0.378 120.805 121.223 -0.068 0.000 2.042 218 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 218 L C 2.314 179.074 176.870 -0.184 0.000 1.076 218 L CA 1.470 56.177 54.840 -0.223 0.000 0.749 218 L CB -1.218 40.818 42.059 -0.038 0.000 0.893 218 L HN -0.151 nan 8.230 nan 0.000 0.432 219 V N -0.153 119.710 119.914 -0.085 0.000 2.287 219 V HA -0.305 3.814 4.120 -0.000 0.000 0.248 219 V C 2.344 178.397 176.094 -0.067 0.000 1.053 219 V CA 1.948 64.217 62.300 -0.051 0.000 1.027 219 V CB -0.505 31.312 31.823 -0.010 0.000 0.646 219 V HN 0.483 nan 8.190 nan 0.000 0.447 220 E N -0.151 119.994 120.200 -0.091 0.000 2.077 220 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 220 E C 2.233 178.765 176.600 -0.114 0.000 0.989 220 E CA 1.459 57.817 56.400 -0.070 0.000 0.800 220 E CB -0.233 29.453 29.700 -0.024 0.000 0.746 220 E HN 0.466 nan 8.360 nan 0.000 0.452 221 V N 1.051 120.803 119.914 -0.270 0.000 2.490 221 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 221 V C 2.344 178.434 176.094 -0.008 0.000 1.061 221 V CA 1.859 64.052 62.300 -0.178 0.000 1.064 221 V CB -1.107 30.429 31.823 -0.478 0.000 0.670 221 V HN 0.410 nan 8.190 nan 0.000 0.461 222 G N -0.085 108.687 108.800 -0.047 0.000 2.491 222 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 222 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 222 G C 1.499 176.420 174.900 0.035 0.000 1.180 222 G CA 0.946 46.056 45.100 0.017 0.000 0.774 222 G HN 0.499 nan 8.290 nan 0.000 0.562 223 E N 0.277 120.480 120.200 0.005 0.000 2.072 223 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 223 E C 2.329 178.906 176.600 -0.038 0.000 0.982 223 E CA 1.113 57.511 56.400 -0.004 0.000 0.803 223 E CB -0.306 29.389 29.700 -0.009 0.000 0.755 223 E HN 0.688 nan 8.360 nan 0.000 0.453 224 E N -0.066 120.095 120.200 -0.066 0.000 2.110 224 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 224 E C 1.077 177.471 176.600 -0.344 0.000 0.988 224 E CA 1.142 57.419 56.400 -0.206 0.000 0.804 224 E CB -0.136 29.418 29.700 -0.244 0.000 0.745 224 E HN 0.273 nan 8.360 nan 0.000 0.458 225 Y N -0.073 120.187 120.300 -0.068 0.000 2.458 225 Y HA 0.331 4.881 4.550 -0.000 0.000 0.256 225 Y C -0.070 175.808 175.900 -0.037 0.000 1.159 225 Y CA -0.042 58.014 58.100 -0.074 0.000 1.261 225 Y CB 0.540 38.925 38.460 -0.125 0.000 1.119 225 Y HN -0.144 nan 8.280 nan 0.000 0.524 226 K N 0.918 121.350 120.400 0.054 0.000 3.150 226 K HA -0.196 4.124 4.320 -0.000 0.000 0.267 226 K C -0.894 175.751 176.600 0.075 0.000 1.028 226 K CA 0.154 56.467 56.287 0.045 0.000 0.753 226 K CB -1.707 30.804 32.500 0.019 0.000 1.288 226 K HN 0.317 nan 8.250 nan 0.000 0.473 227 L N 0.925 122.204 121.223 0.093 0.000 2.421 227 L HA 0.230 4.570 4.340 -0.000 0.000 0.263 227 L C 1.205 178.128 176.870 0.089 0.000 1.122 227 L CA -0.998 53.901 54.840 0.098 0.000 0.804 227 L CB 0.718 42.842 42.059 0.108 0.000 1.150 227 L HN 0.108 nan 8.230 nan 0.000 0.457 228 Q N 0.947 120.800 119.800 0.089 0.000 2.417 228 Q HA 0.050 4.390 4.340 -0.000 0.000 0.241 228 Q C 0.564 176.633 176.000 0.115 0.000 1.008 228 Q CA -0.075 55.785 55.803 0.094 0.000 0.901 228 Q CB 0.410 29.195 28.738 0.078 0.000 1.259 228 Q HN 0.444 nan 8.270 nan 0.000 0.489 229 N N 1.107 119.892 118.700 0.143 0.000 2.289 229 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 229 N C 1.323 176.946 175.510 0.189 0.000 1.016 229 N CA 1.048 54.210 53.050 0.185 0.000 0.872 229 N CB 0.068 38.690 38.487 0.224 0.000 0.973 229 N HN 0.551 nan 8.380 nan 0.000 0.433 230 E N -0.003 120.256 120.200 0.098 0.000 2.204 230 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 230 E C 1.458 178.109 176.600 0.084 0.000 0.989 230 E CA 1.156 57.587 56.400 0.051 0.000 0.824 230 E CB -0.299 29.415 29.700 0.023 0.000 0.756 230 E HN 0.187 nan 8.360 nan 0.000 0.477 231 T N 1.018 115.627 114.554 0.091 0.000 2.777 231 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 231 T C 1.691 176.407 174.700 0.027 0.000 1.040 231 T CA 0.909 63.051 62.100 0.069 0.000 1.141 231 T CB -0.282 68.639 68.868 0.088 0.000 0.868 231 T HN 0.170 nan 8.240 nan 0.000 0.444 232 L N 0.213 121.472 121.223 0.060 0.000 1.990 232 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 232 L C 2.469 179.314 176.870 -0.040 0.000 1.072 232 L CA 2.064 56.910 54.840 0.010 0.000 0.755 232 L CB -0.416 41.661 42.059 0.030 0.000 0.889 232 L HN 0.391 nan 8.230 nan 0.000 0.432 233 H N -0.721 118.301 119.070 -0.079 0.000 2.357 233 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 233 H C 2.210 177.414 175.328 -0.208 0.000 1.082 233 H CA 1.565 57.550 56.048 -0.105 0.000 1.342 233 H CB -0.113 29.606 29.762 -0.072 0.000 1.389 233 H HN 0.249 nan 8.280 nan 0.000 0.511 234 L N -0.403 120.727 121.223 -0.155 0.000 2.046 234 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 234 L C 2.705 178.995 176.870 -0.966 0.000 1.077 234 L CA 0.992 55.500 54.840 -0.553 0.000 0.747 234 L CB -0.564 41.238 42.059 -0.427 0.000 0.896 234 L HN 0.331 nan 8.230 nan 0.000 0.432 235 A N -0.385 122.125 122.820 -0.516 0.000 1.940 235 A HA -0.150 4.169 4.320 -0.000 0.000 0.219 235 A C 2.339 179.784 177.584 -0.232 0.000 1.176 235 A CA 1.807 53.641 52.037 -0.338 0.000 0.631 235 A CB -0.774 18.156 19.000 -0.117 0.000 0.814 235 A HN 0.211 nan 8.150 nan 0.000 0.446 236 V N 1.200 120.998 119.914 -0.194 0.000 2.307 236 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 236 V C 2.547 178.596 176.094 -0.074 0.000 1.045 236 V CA 2.026 64.267 62.300 -0.098 0.000 1.024 236 V CB -0.936 30.824 31.823 -0.105 0.000 0.651 236 V HN 0.795 nan 8.190 nan 0.000 0.449 237 N N -0.175 118.436 118.700 -0.148 0.000 2.149 237 N HA -0.234 4.506 4.740 -0.000 0.000 0.188 237 N C 1.931 177.475 175.510 0.057 0.000 1.019 237 N CA 1.902 54.917 53.050 -0.058 0.000 0.857 237 N CB -0.177 38.250 38.487 -0.099 0.000 0.997 237 N HN 0.501 nan 8.380 nan 0.000 0.426 238 Y N 1.403 121.687 120.300 -0.028 0.000 2.163 238 Y HA 0.019 4.569 4.550 -0.000 0.000 0.288 238 Y C 2.547 178.444 175.900 -0.005 0.000 1.136 238 Y CA 0.154 58.230 58.100 -0.040 0.000 1.147 238 Y CB -0.883 37.525 38.460 -0.086 0.000 0.987 238 Y HN 0.016 nan 8.280 nan 0.000 0.509 239 I N 0.141 120.795 120.570 0.139 0.000 2.151 239 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 239 I C 1.849 178.015 176.117 0.082 0.000 1.080 239 I CA 1.824 63.185 61.300 0.101 0.000 1.339 239 I CB -0.341 37.705 38.000 0.077 0.000 1.039 239 I HN 0.137 nan 8.210 nan 0.000 0.409 240 D N 0.389 120.829 120.400 0.068 0.000 2.183 240 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 240 D C 2.350 178.558 176.300 -0.153 0.000 0.969 240 D CA 0.953 54.957 54.000 0.006 0.000 0.842 240 D CB -0.160 40.757 40.800 0.195 0.000 0.957 240 D HN 0.275 nan 8.370 nan 0.000 0.484 241 R N -0.405 120.085 120.500 -0.017 0.000 2.075 241 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 241 R C 2.197 178.454 176.300 -0.071 0.000 1.126 241 R CA 0.597 56.675 56.100 -0.037 0.000 0.963 241 R CB -0.391 29.931 30.300 0.037 0.000 0.858 241 R HN 0.149 nan 8.270 nan 0.000 0.435 242 F N 1.336 121.204 119.950 -0.137 0.000 2.075 242 F HA -0.174 4.353 4.527 -0.000 0.000 0.297 242 F C 1.808 177.484 175.800 -0.206 0.000 1.113 242 F CA 1.496 59.411 58.000 -0.141 0.000 1.218 242 F CB -0.070 38.870 39.000 -0.100 0.000 0.984 242 F HN -0.094 nan 8.300 nan 0.000 0.472 243 L N -0.584 120.529 121.223 -0.183 0.000 2.265 243 L HA -0.192 4.148 4.340 -0.000 0.000 0.215 243 L C 2.284 178.763 176.870 -0.652 0.000 1.117 243 L CA 0.958 55.557 54.840 -0.401 0.000 0.782 243 L CB -0.823 40.985 42.059 -0.418 0.000 0.914 243 L HN 0.102 nan 8.230 nan 0.000 0.441 244 S N -0.388 114.903 115.700 -0.682 0.000 2.442 244 S HA -0.112 4.357 4.470 -0.000 0.000 0.236 244 S C 1.936 176.401 174.600 -0.225 0.000 1.007 244 S CA 1.474 59.443 58.200 -0.385 0.000 0.965 244 S CB -0.043 63.020 63.200 -0.229 0.000 0.773 244 S HN 0.647 nan 8.310 nan 0.000 0.504 245 S N -0.807 114.724 115.700 -0.282 0.000 2.604 245 S HA 0.397 4.867 4.470 -0.000 0.000 0.235 245 S C 0.274 174.695 174.600 -0.298 0.000 1.043 245 S CA -0.412 57.640 58.200 -0.246 0.000 0.997 245 S CB 0.247 63.312 63.200 -0.225 0.000 0.956 245 S HN 0.134 nan 8.310 nan 0.000 0.535 246 M N 1.995 121.344 119.600 -0.418 0.000 2.393 246 M HA 0.512 4.992 4.480 -0.000 0.000 0.316 246 M C -0.667 175.505 176.300 -0.213 0.000 1.087 246 M CA -0.380 54.692 55.300 -0.381 0.000 0.937 246 M CB 1.441 33.627 32.600 -0.691 0.000 1.668 246 M HN -0.071 nan 8.290 nan 0.000 0.438 247 S N 1.759 117.389 115.700 -0.116 0.000 2.531 247 S HA 0.507 4.977 4.470 -0.000 0.000 0.279 247 S C -0.198 174.396 174.600 -0.010 0.000 1.305 247 S CA -0.460 57.715 58.200 -0.043 0.000 1.058 247 S CB 0.474 63.659 63.200 -0.025 0.000 0.899 247 S HN 0.473 nan 8.310 nan 0.000 0.493 248 V N 5.061 124.993 119.914 0.030 0.000 2.588 248 V HA 0.354 4.474 4.120 -0.000 0.000 0.304 248 V C -0.468 175.659 176.094 0.056 0.000 1.042 248 V CA -0.920 61.418 62.300 0.064 0.000 0.877 248 V CB 1.763 33.655 31.823 0.115 0.000 0.996 248 V HN 0.597 nan 8.190 nan 0.000 0.425 249 L N 4.710 125.963 121.223 0.049 0.000 2.464 249 L HA 0.374 4.714 4.340 -0.000 0.000 0.264 249 L C 1.917 178.817 176.870 0.050 0.000 1.199 249 L CA 0.339 55.205 54.840 0.044 0.000 0.818 249 L CB 0.476 42.558 42.059 0.037 0.000 1.102 249 L HN 0.805 nan 8.230 nan 0.000 0.473 250 R N 0.882 121.407 120.500 0.043 0.000 2.092 250 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 250 R C 1.353 177.681 176.300 0.047 0.000 1.119 250 R CA 1.284 57.409 56.100 0.042 0.000 0.970 250 R CB -0.751 29.567 30.300 0.029 0.000 0.864 250 R HN 0.724 nan 8.270 nan 0.000 0.440 251 G N 0.759 109.590 108.800 0.050 0.000 2.848 251 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.208 251 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.208 251 G C 1.066 176.055 174.900 0.148 0.000 1.152 251 G CA -0.072 45.071 45.100 0.071 0.000 0.789 251 G HN 0.100 nan 8.290 nan 0.000 0.531 252 K N -0.168 120.296 120.400 0.108 0.000 2.354 252 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 252 K C 2.007 178.618 176.600 0.018 0.000 1.038 252 K CA -0.347 55.984 56.287 0.074 0.000 1.052 252 K CB -0.185 32.335 32.500 0.033 0.000 0.861 252 K HN 0.288 nan 8.250 nan 0.000 0.535 253 L N 2.025 123.279 121.223 0.052 0.000 2.081 253 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 253 L C 2.185 179.070 176.870 0.025 0.000 1.080 253 L CA 1.963 56.830 54.840 0.046 0.000 0.754 253 L CB -0.376 41.720 42.059 0.062 0.000 0.893 253 L HN 0.286 nan 8.230 nan 0.000 0.433 254 Q N -1.596 118.231 119.800 0.045 0.000 2.331 254 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 254 Q C 2.055 178.060 176.000 0.007 0.000 0.944 254 Q CA 0.919 56.750 55.803 0.047 0.000 0.892 254 Q CB -0.048 28.693 28.738 0.005 0.000 0.983 254 Q HN 0.530 nan 8.270 nan 0.000 0.482 255 L N -0.316 120.743 121.223 -0.275 0.000 2.179 255 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 255 L C 1.867 178.541 176.870 -0.327 0.000 1.096 255 L CA 1.033 55.490 54.840 -0.638 0.000 0.779 255 L CB -0.198 41.126 42.059 -1.226 0.000 0.922 255 L HN 0.061 nan 8.230 nan 0.000 0.443 256 V N 0.162 119.932 119.914 -0.240 0.000 2.295 256 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 256 V C 2.582 178.584 176.094 -0.152 0.000 1.049 256 V CA 1.880 64.022 62.300 -0.263 0.000 1.024 256 V CB -1.546 30.159 31.823 -0.195 0.000 0.648 256 V HN 0.611 nan 8.190 nan 0.000 0.447 257 G N -0.978 107.815 108.800 -0.011 0.000 2.422 257 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 257 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 257 G C 1.689 176.669 174.900 0.133 0.000 1.140 257 G CA 1.375 46.537 45.100 0.103 0.000 0.775 257 G HN 0.461 nan 8.290 nan 0.000 0.545 258 T N 1.476 116.122 114.554 0.152 0.000 2.777 258 T HA 0.046 4.396 4.350 -0.000 0.000 0.266 258 T C 2.821 177.453 174.700 -0.113 0.000 1.040 258 T CA 1.417 63.604 62.100 0.145 0.000 1.141 258 T CB -0.284 68.713 68.868 0.216 0.000 0.868 258 T HN 0.348 nan 8.240 nan 0.000 0.444 259 A N 1.249 123.967 122.820 -0.170 0.000 1.930 259 A HA 0.218 4.538 4.320 -0.000 0.000 0.217 259 A C 2.590 180.038 177.584 -0.228 0.000 1.175 259 A CA 1.723 53.610 52.037 -0.250 0.000 0.627 259 A CB -0.971 17.867 19.000 -0.271 0.000 0.815 259 A HN 0.493 nan 8.150 nan 0.000 0.443 260 A N -1.003 121.730 122.820 -0.146 0.000 1.873 260 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 260 A C 2.159 179.737 177.584 -0.009 0.000 1.186 260 A CA 2.164 54.191 52.037 -0.017 0.000 0.616 260 A CB -0.521 18.490 19.000 0.017 0.000 0.823 260 A HN 0.461 nan 8.150 nan 0.000 0.442 261 M N -0.690 118.870 119.600 -0.067 0.000 2.080 261 M HA -0.134 4.346 4.480 -0.000 0.000 0.260 261 M C 1.945 178.099 176.300 -0.243 0.000 1.068 261 M CA 1.694 56.955 55.300 -0.065 0.000 1.109 261 M CB -0.694 31.937 32.600 0.051 0.000 1.342 261 M HN 0.415 nan 8.290 nan 0.000 0.405 262 L N -0.448 120.364 121.223 -0.686 0.000 2.042 262 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 262 L C 2.033 178.723 176.870 -0.300 0.000 1.076 262 L CA 1.932 56.223 54.840 -0.915 0.000 0.749 262 L CB -0.725 40.721 42.059 -1.021 0.000 0.893 262 L HN 0.407 nan 8.230 nan 0.000 0.432 263 L N -1.001 120.121 121.223 -0.169 0.000 2.044 263 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 263 L C 2.693 179.642 176.870 0.131 0.000 1.075 263 L CA 1.004 55.815 54.840 -0.049 0.000 0.747 263 L CB -0.827 41.159 42.059 -0.122 0.000 0.903 263 L HN 0.370 nan 8.230 nan 0.000 0.435 264 A N -0.499 122.462 122.820 0.234 0.000 1.927 264 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 264 A C 2.471 180.173 177.584 0.197 0.000 1.185 264 A CA 2.443 54.626 52.037 0.244 0.000 0.639 264 A CB -0.725 18.311 19.000 0.060 0.000 0.820 264 A HN 0.403 nan 8.150 nan 0.000 0.451 265 S N -0.700 115.075 115.700 0.124 0.000 2.402 265 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 265 S C 1.884 176.563 174.600 0.131 0.000 1.021 265 S CA 1.479 59.763 58.200 0.140 0.000 0.974 265 S CB -0.176 63.141 63.200 0.195 0.000 0.800 265 S HN 0.644 nan 8.310 nan 0.000 0.484 266 K N -0.086 120.382 120.400 0.113 0.000 2.217 266 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 266 K C 1.667 178.346 176.600 0.132 0.000 1.051 266 K CA 0.849 57.197 56.287 0.101 0.000 0.952 266 K CB -0.156 32.385 32.500 0.069 0.000 0.736 266 K HN 0.304 nan 8.250 nan 0.000 0.453 267 F N 1.476 121.447 119.950 0.035 0.000 2.149 267 F HA -0.117 4.409 4.527 -0.000 0.000 0.294 267 F C 2.148 177.963 175.800 0.025 0.000 1.095 267 F CA 1.451 59.476 58.000 0.041 0.000 1.276 267 F CB 0.307 39.360 39.000 0.089 0.000 1.023 267 F HN -0.094 nan 8.300 nan 0.000 0.480 268 E N -0.438 119.859 120.200 0.162 0.000 2.465 268 E HA 0.081 4.430 4.350 -0.000 0.000 0.209 268 E C 0.087 176.697 176.600 0.016 0.000 0.951 268 E CA 0.048 56.499 56.400 0.085 0.000 0.997 268 E CB 0.100 29.923 29.700 0.205 0.000 1.025 268 E HN 0.183 nan 8.360 nan 0.000 0.500 269 E N 0.451 120.668 120.200 0.029 0.000 2.283 269 E HA 0.101 4.450 4.350 -0.000 0.000 0.267 269 E C 1.075 177.632 176.600 -0.072 0.000 1.045 269 E CA -0.460 55.947 56.400 0.011 0.000 0.884 269 E CB 1.139 30.880 29.700 0.068 0.000 1.106 269 E HN 0.054 nan 8.360 nan 0.000 0.408 270 I N 0.344 120.844 120.570 -0.116 0.000 2.252 270 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 270 I C 0.555 176.350 176.117 -0.536 0.000 1.102 270 I CA 1.354 62.455 61.300 -0.331 0.000 1.385 270 I CB -0.703 37.101 38.000 -0.327 0.000 1.064 270 I HN 0.374 nan 8.210 nan 0.000 0.414 271 Y N 1.017 121.333 120.300 0.027 0.000 2.315 271 Y HA 0.450 5.000 4.550 -0.000 0.000 0.324 271 Y C -2.250 173.682 175.900 0.054 0.000 1.062 271 Y CA -3.191 54.929 58.100 0.034 0.000 1.159 271 Y CB 0.829 39.305 38.460 0.028 0.000 1.145 271 Y HN -0.040 nan 8.280 nan 0.000 0.442 272 P HA 0.243 nan 4.420 nan 0.000 0.272 272 P C -2.550 174.857 177.300 0.179 0.000 1.223 272 P CA -1.339 61.876 63.100 0.192 0.000 0.784 272 P CB 0.168 31.977 31.700 0.181 0.000 0.923 273 P HA 0.087 nan 4.420 nan 0.000 0.266 273 P C -0.011 177.351 177.300 0.103 0.000 1.195 273 P CA 0.252 63.352 63.100 -0.000 0.000 0.768 273 P CB 0.365 31.814 31.700 -0.419 0.000 0.838 274 E N 0.548 120.775 120.200 0.046 0.000 2.404 274 E HA 0.012 4.362 4.350 -0.000 0.000 0.261 274 E C 1.081 177.781 176.600 0.167 0.000 1.074 274 E CA -0.437 56.022 56.400 0.098 0.000 0.917 274 E CB 0.623 30.354 29.700 0.052 0.000 0.965 274 E HN 0.113 nan 8.360 nan 0.000 0.433 275 V N 2.738 122.771 119.914 0.198 0.000 2.490 275 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 275 V C 1.954 178.185 176.094 0.228 0.000 1.061 275 V CA 2.166 64.629 62.300 0.271 0.000 1.064 275 V CB -0.636 31.276 31.823 0.149 0.000 0.670 275 V HN 0.830 nan 8.190 nan 0.000 0.461 276 A N -0.352 122.552 122.820 0.140 0.000 1.986 276 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 276 A C 2.162 179.824 177.584 0.129 0.000 1.171 276 A CA 1.717 53.829 52.037 0.126 0.000 0.640 276 A CB -0.384 18.669 19.000 0.089 0.000 0.811 276 A HN 0.518 nan 8.150 nan 0.000 0.451 277 E N -0.747 119.470 120.200 0.029 0.000 2.153 277 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 277 E C 1.594 178.113 176.600 -0.135 0.000 0.988 277 E CA 0.989 57.327 56.400 -0.103 0.000 0.811 277 E CB -0.422 29.034 29.700 -0.407 0.000 0.746 277 E HN 0.735 nan 8.360 nan 0.000 0.466 278 F N 0.201 120.154 119.950 0.005 0.000 2.187 278 F HA -0.108 4.419 4.527 -0.000 0.000 0.295 278 F C 2.425 178.315 175.800 0.151 0.000 1.091 278 F CA 0.380 58.400 58.000 0.032 0.000 1.308 278 F CB -0.674 38.324 39.000 -0.004 0.000 1.030 278 F HN -0.176 nan 8.300 nan 0.000 0.487 279 V N -0.046 120.057 119.914 0.314 0.000 2.231 279 V HA -0.403 3.716 4.120 -0.000 0.000 0.250 279 V C 2.155 178.392 176.094 0.238 0.000 1.058 279 V CA 2.476 64.929 62.300 0.254 0.000 1.022 279 V CB -1.183 30.761 31.823 0.201 0.000 0.640 279 V HN 0.475 nan 8.190 nan 0.000 0.445 280 Y N 1.783 122.157 120.300 0.124 0.000 2.165 280 Y HA -0.229 4.320 4.550 -0.000 0.000 0.286 280 Y C 2.153 178.146 175.900 0.154 0.000 1.155 280 Y CA 2.168 60.337 58.100 0.115 0.000 1.164 280 Y CB -0.280 38.240 38.460 0.100 0.000 0.978 280 Y HN 0.408 nan 8.280 nan 0.000 0.513 281 I N -0.909 119.853 120.570 0.320 0.000 3.444 281 I HA 0.000 4.170 4.170 -0.000 0.000 0.287 281 I C 1.723 178.042 176.117 0.337 0.000 1.302 281 I CA 1.254 62.746 61.300 0.320 0.000 1.368 281 I CB -0.869 37.398 38.000 0.444 0.000 1.048 281 I HN 0.249 nan 8.210 nan 0.000 0.487 282 T N -3.537 111.159 114.554 0.237 0.000 3.144 282 T HA 0.081 4.431 4.350 -0.000 0.000 0.249 282 T C 0.717 175.376 174.700 -0.067 0.000 1.089 282 T CA 0.087 62.250 62.100 0.105 0.000 0.989 282 T CB -0.458 68.499 68.868 0.149 0.000 0.992 282 T HN 0.386 nan 8.240 nan 0.000 0.540 283 D N 1.943 122.267 120.400 -0.126 0.000 2.775 283 D HA -0.129 4.511 4.640 -0.000 0.000 0.235 283 D C -0.378 175.839 176.300 -0.139 0.000 1.120 283 D CA 0.915 54.808 54.000 -0.178 0.000 0.708 283 D CB -1.798 38.915 40.800 -0.146 0.000 1.084 283 D HN 0.522 nan 8.370 nan 0.000 0.434 284 D N -1.834 118.508 120.400 -0.096 0.000 2.860 284 D HA -0.216 4.424 4.640 -0.000 0.000 0.229 284 D C 1.232 177.455 176.300 -0.129 0.000 1.169 284 D CA 1.461 55.424 54.000 -0.061 0.000 0.737 284 D CB -1.382 39.393 40.800 -0.042 0.000 1.080 284 D HN 0.442 nan 8.370 nan 0.000 0.424 285 T N -1.492 112.924 114.554 -0.230 0.000 2.759 285 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 285 T C 0.711 174.999 174.700 -0.688 0.000 1.042 285 T CA 1.277 63.078 62.100 -0.499 0.000 1.140 285 T CB 0.021 68.440 68.868 -0.748 0.000 0.864 285 T HN 0.314 nan 8.240 nan 0.000 0.455 286 Y N 0.225 120.529 120.300 0.007 0.000 2.602 286 Y HA 0.512 5.061 4.550 -0.000 0.000 0.342 286 Y C 0.708 176.626 175.900 0.030 0.000 1.029 286 Y CA -1.733 56.376 58.100 0.015 0.000 1.080 286 Y CB 0.893 39.365 38.460 0.019 0.000 1.284 286 Y HN -0.101 nan 8.280 nan 0.000 0.485 287 T N -2.764 111.902 114.554 0.186 0.000 2.884 287 T HA 0.274 4.624 4.350 -0.000 0.000 0.277 287 T C 1.046 175.821 174.700 0.125 0.000 0.976 287 T CA -0.708 61.466 62.100 0.123 0.000 0.956 287 T CB 1.379 70.298 68.868 0.085 0.000 1.113 287 T HN 0.748 nan 8.240 nan 0.000 0.554 288 K N 0.196 120.655 120.400 0.098 0.000 2.057 288 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 288 K C 2.249 178.888 176.600 0.066 0.000 1.049 288 K CA 1.088 57.428 56.287 0.088 0.000 0.931 288 K CB -0.119 32.426 32.500 0.076 0.000 0.714 288 K HN 0.478 nan 8.250 nan 0.000 0.440 289 K N 0.528 120.963 120.400 0.059 0.000 2.057 289 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 289 K C 2.280 178.898 176.600 0.030 0.000 1.050 289 K CA 1.592 57.904 56.287 0.041 0.000 0.935 289 K CB -0.038 32.484 32.500 0.037 0.000 0.715 289 K HN 0.323 nan 8.250 nan 0.000 0.439 290 Q N 0.230 120.055 119.800 0.042 0.000 2.030 290 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 290 Q C 2.176 178.155 176.000 -0.035 0.000 0.986 290 Q CA 1.634 57.445 55.803 0.014 0.000 0.843 290 Q CB -0.152 28.624 28.738 0.064 0.000 0.904 290 Q HN 0.072 nan 8.270 nan 0.000 0.420 291 V N 0.808 120.716 119.914 -0.010 0.000 2.231 291 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 291 V C 2.178 178.239 176.094 -0.055 0.000 1.054 291 V CA 1.611 63.884 62.300 -0.045 0.000 1.015 291 V CB -0.582 31.252 31.823 0.019 0.000 0.638 291 V HN 0.301 nan 8.190 nan 0.000 0.444 292 L N -0.590 120.625 121.223 -0.014 0.000 2.127 292 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 292 L C 2.500 179.374 176.870 0.008 0.000 1.089 292 L CA 1.854 56.692 54.840 -0.004 0.000 0.757 292 L CB -0.867 41.207 42.059 0.025 0.000 0.899 292 L HN 0.221 nan 8.230 nan 0.000 0.434 293 R N -1.919 118.575 120.500 -0.009 0.000 2.127 293 R HA -0.079 4.261 4.340 -0.000 0.000 0.217 293 R C 2.132 178.404 176.300 -0.047 0.000 1.074 293 R CA 0.867 56.955 56.100 -0.020 0.000 0.991 293 R CB -0.172 30.108 30.300 -0.034 0.000 0.895 293 R HN 0.193 nan 8.270 nan 0.000 0.450 294 M N 0.893 120.439 119.600 -0.089 0.000 2.229 294 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 294 M C 1.832 178.028 176.300 -0.172 0.000 1.063 294 M CA 1.670 56.878 55.300 -0.154 0.000 1.114 294 M CB -0.066 32.397 32.600 -0.230 0.000 1.387 294 M HN 0.111 nan 8.290 nan 0.000 0.420 295 E N -1.219 118.900 120.200 -0.135 0.000 2.051 295 E HA -0.310 4.040 4.350 -0.000 0.000 0.192 295 E C 2.043 178.575 176.600 -0.113 0.000 0.991 295 E CA 1.821 58.128 56.400 -0.155 0.000 0.799 295 E CB -0.453 29.170 29.700 -0.128 0.000 0.748 295 E HN 0.804 nan 8.360 nan 0.000 0.449 296 H N -0.462 118.518 119.070 -0.151 0.000 2.319 296 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 296 H C 2.300 177.544 175.328 -0.139 0.000 1.092 296 H CA 1.424 57.393 56.048 -0.131 0.000 1.302 296 H CB 0.070 29.795 29.762 -0.061 0.000 1.373 296 H HN 0.250 nan 8.280 nan 0.000 0.497 297 L N 0.128 121.380 121.223 0.047 0.000 2.156 297 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 297 L C 2.104 179.024 176.870 0.084 0.000 1.095 297 L CA 0.928 55.801 54.840 0.055 0.000 0.770 297 L CB -0.361 41.732 42.059 0.057 0.000 0.914 297 L HN 0.153 nan 8.230 nan 0.000 0.439 298 V N -0.170 119.694 119.914 -0.083 0.000 2.343 298 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 298 V C 2.579 178.573 176.094 -0.167 0.000 1.051 298 V CA 2.101 64.315 62.300 -0.143 0.000 1.036 298 V CB -0.569 31.020 31.823 -0.389 0.000 0.654 298 V HN 0.445 nan 8.190 nan 0.000 0.451 299 L N 0.052 121.080 121.223 -0.325 0.000 1.989 299 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 299 L C 2.641 179.208 176.870 -0.504 0.000 1.071 299 L CA 2.379 56.833 54.840 -0.643 0.000 0.749 299 L CB -0.664 40.780 42.059 -1.025 0.000 0.890 299 L HN 0.363 nan 8.230 nan 0.000 0.431 300 K N 0.010 120.282 120.400 -0.214 0.000 2.097 300 K HA -0.148 4.171 4.320 -0.000 0.000 0.206 300 K C 1.896 178.498 176.600 0.004 0.000 1.049 300 K CA 1.463 57.746 56.287 -0.007 0.000 0.933 300 K CB 0.005 32.567 32.500 0.104 0.000 0.717 300 K HN 0.115 nan 8.250 nan 0.000 0.442 301 V N 1.606 121.528 119.914 0.014 0.000 2.548 301 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 301 V C 1.995 178.078 176.094 -0.018 0.000 1.055 301 V CA 1.174 63.475 62.300 0.002 0.000 1.065 301 V CB -0.182 31.647 31.823 0.009 0.000 0.681 301 V HN 0.333 nan 8.190 nan 0.000 0.462 302 L N 0.748 121.941 121.223 -0.049 0.000 2.591 302 L HA 0.061 4.401 4.340 -0.000 0.000 0.228 302 L C 1.361 178.203 176.870 -0.046 0.000 1.133 302 L CA 0.670 55.463 54.840 -0.078 0.000 0.880 302 L CB -0.967 40.980 42.059 -0.187 0.000 1.033 302 L HN 0.642 nan 8.230 nan 0.000 0.450 303 T N -3.026 111.532 114.554 0.008 0.000 3.622 303 T HA -0.331 4.019 4.350 -0.000 0.000 0.380 303 T C 0.447 175.308 174.700 0.268 0.000 0.764 303 T CA 0.688 62.878 62.100 0.150 0.000 1.908 303 T CB -2.659 66.273 68.868 0.106 0.000 1.771 303 T HN 0.410 nan 8.240 nan 0.000 0.706 304 F N -1.500 118.401 119.950 -0.082 0.000 3.048 304 F HA -0.174 4.353 4.527 -0.000 0.000 0.287 304 F C 0.550 176.288 175.800 -0.104 0.000 0.796 304 F CA 1.023 58.963 58.000 -0.100 0.000 1.111 304 F CB -1.536 37.427 39.000 -0.062 0.000 1.320 304 F HN 0.459 nan 8.300 nan 0.000 0.430 305 D N 1.903 122.313 120.400 0.018 0.000 2.483 305 D HA 0.307 4.947 4.640 -0.000 0.000 0.220 305 D C 1.123 177.349 176.300 -0.124 0.000 1.173 305 D CA 0.008 53.997 54.000 -0.019 0.000 0.964 305 D CB 0.509 41.310 40.800 0.002 0.000 1.046 305 D HN 0.338 nan 8.370 nan 0.000 0.517 306 L N 0.405 121.509 121.223 -0.198 0.000 2.638 306 L HA 0.207 4.546 4.340 -0.000 0.000 0.232 306 L C 1.197 177.786 176.870 -0.468 0.000 1.099 306 L CA 0.060 54.648 54.840 -0.420 0.000 0.883 306 L CB 0.443 42.131 42.059 -0.619 0.000 1.136 306 L HN 0.168 nan 8.230 nan 0.000 0.492 307 A N 1.280 123.940 122.820 -0.268 0.000 3.126 307 A HA 0.602 4.922 4.320 -0.000 0.000 0.268 307 A C 0.592 178.157 177.584 -0.031 0.000 1.605 307 A CA -0.206 51.756 52.037 -0.124 0.000 1.305 307 A CB -0.527 18.587 19.000 0.190 0.000 1.160 307 A HN 0.184 nan 8.150 nan 0.000 0.609 308 A N 2.058 124.851 122.820 -0.044 0.000 2.327 308 A HA 0.678 4.998 4.320 -0.000 0.000 0.283 308 A C -2.574 174.990 177.584 -0.033 0.000 1.127 308 A CA -1.615 50.414 52.037 -0.013 0.000 0.810 308 A CB 0.008 19.025 19.000 0.029 0.000 1.066 308 A HN 0.431 nan 8.150 nan 0.000 0.492 309 P HA 0.219 nan 4.420 nan 0.000 0.266 309 P C -0.037 177.254 177.300 -0.015 0.000 1.195 309 P CA 0.380 63.430 63.100 -0.084 0.000 0.768 309 P CB 0.723 32.403 31.700 -0.033 0.000 0.838 310 T N -1.768 112.749 114.554 -0.063 0.000 2.916 310 T HA 0.286 4.636 4.350 -0.000 0.000 0.292 310 T C 1.069 175.801 174.700 0.053 0.000 1.055 310 T CA -0.806 61.300 62.100 0.010 0.000 1.009 310 T CB 0.707 69.535 68.868 -0.068 0.000 1.118 310 T HN -0.032 nan 8.240 nan 0.000 0.497 311 V N 1.649 121.635 119.914 0.120 0.000 2.278 311 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 311 V C 2.806 178.823 176.094 -0.129 0.000 1.062 311 V CA 2.648 64.993 62.300 0.075 0.000 1.038 311 V CB -1.280 30.625 31.823 0.136 0.000 0.646 311 V HN 1.014 nan 8.190 nan 0.000 0.447 312 N N -0.376 118.077 118.700 -0.411 0.000 2.094 312 N HA -0.241 4.499 4.740 -0.000 0.000 0.191 312 N C 1.917 177.229 175.510 -0.330 0.000 1.023 312 N CA 1.915 54.690 53.050 -0.458 0.000 0.857 312 N CB -0.177 37.904 38.487 -0.676 0.000 1.013 312 N HN 0.586 nan 8.380 nan 0.000 0.426 313 Q N -1.475 118.136 119.800 -0.316 0.000 2.046 313 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 313 Q C 1.593 177.314 176.000 -0.464 0.000 0.975 313 Q CA 1.429 57.008 55.803 -0.372 0.000 0.836 313 Q CB -0.117 28.363 28.738 -0.430 0.000 0.896 313 Q HN 0.411 nan 8.270 nan 0.000 0.428 314 F N 0.209 119.931 119.950 -0.379 0.000 2.206 314 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 314 F C 1.949 177.149 175.800 -0.999 0.000 1.090 314 F CA 0.794 58.413 58.000 -0.636 0.000 1.323 314 F CB -0.235 38.422 39.000 -0.572 0.000 1.028 314 F HN 0.043 nan 8.300 nan 0.000 0.492 315 L N -0.703 120.179 121.223 -0.569 0.000 2.013 315 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 315 L C 2.381 178.584 176.870 -1.111 0.000 1.073 315 L CA 1.837 56.201 54.840 -0.793 0.000 0.753 315 L CB -1.081 40.626 42.059 -0.587 0.000 0.890 315 L HN 0.143 nan 8.230 nan 0.000 0.432 316 T N -1.396 112.741 114.554 -0.696 0.000 2.777 316 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 316 T C 1.904 176.438 174.700 -0.277 0.000 1.040 316 T CA 0.907 62.725 62.100 -0.470 0.000 1.141 316 T CB -0.062 68.681 68.868 -0.208 0.000 0.868 316 T HN 0.283 nan 8.240 nan 0.000 0.444 317 Q N 0.435 120.096 119.800 -0.232 0.000 2.002 317 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 317 Q C 2.177 178.222 176.000 0.075 0.000 0.988 317 Q CA 1.604 57.407 55.803 0.001 0.000 0.843 317 Q CB -0.841 27.913 28.738 0.025 0.000 0.908 317 Q HN 0.568 nan 8.270 nan 0.000 0.420 318 Y N -0.103 120.053 120.300 -0.241 0.000 2.256 318 Y HA -0.169 4.381 4.550 -0.000 0.000 0.288 318 Y C 2.167 177.891 175.900 -0.293 0.000 1.155 318 Y CA 0.074 57.959 58.100 -0.358 0.000 1.203 318 Y CB -0.869 37.287 38.460 -0.506 0.000 0.980 318 Y HN 0.054 nan 8.280 nan 0.000 0.530 319 F N -0.434 119.420 119.950 -0.160 0.000 2.307 319 F HA -0.181 4.345 4.527 -0.000 0.000 0.301 319 F C 2.058 177.911 175.800 0.088 0.000 1.076 319 F CA 0.434 58.389 58.000 -0.075 0.000 1.383 319 F CB -1.389 37.608 39.000 -0.005 0.000 1.055 319 F HN 0.073 nan 8.300 nan 0.000 0.526 320 L N -1.068 120.350 121.223 0.325 0.000 2.456 320 L HA -0.153 4.187 4.340 -0.000 0.000 0.224 320 L C 1.286 178.270 176.870 0.189 0.000 1.148 320 L CA 0.908 55.887 54.840 0.233 0.000 0.825 320 L CB -0.626 41.529 42.059 0.161 0.000 0.937 320 L HN 0.259 nan 8.230 nan 0.000 0.450 321 H N -0.686 118.441 119.070 0.095 0.000 2.524 321 H HA 0.240 4.796 4.556 -0.000 0.000 0.299 321 H C 0.184 175.599 175.328 0.144 0.000 1.074 321 H CA -0.281 55.808 56.048 0.068 0.000 1.115 321 H CB 0.525 30.298 29.762 0.017 0.000 1.522 321 H HN 0.399 nan 8.280 nan 0.000 0.543 322 Q N 2.213 122.180 119.800 0.278 0.000 2.259 322 Q HA 0.117 4.457 4.340 -0.000 0.000 0.246 322 Q C 0.060 176.124 176.000 0.106 0.000 0.920 322 Q CA -0.383 55.561 55.803 0.236 0.000 0.895 322 Q CB 1.374 30.255 28.738 0.237 0.000 1.220 322 Q HN 0.414 nan 8.270 nan 0.000 0.439 323 Q N 2.393 122.235 119.800 0.070 0.000 2.483 323 Q HA 0.415 4.754 4.340 -0.000 0.000 0.245 323 Q C -2.845 173.160 176.000 0.009 0.000 0.902 323 Q CA -1.658 54.160 55.803 0.025 0.000 0.767 323 Q CB 1.349 30.093 28.738 0.010 0.000 1.341 323 Q HN 0.422 nan 8.270 nan 0.000 0.453 324 P HA 0.603 nan 4.420 nan 0.000 0.310 324 P C -0.702 176.607 177.300 0.015 0.000 1.309 324 P CA -0.535 62.569 63.100 0.007 0.000 0.769 324 P CB 0.581 32.277 31.700 -0.006 0.000 1.327 325 A N 0.611 123.438 122.820 0.010 0.000 2.388 325 A HA 0.356 4.676 4.320 -0.000 0.000 0.257 325 A C 0.212 177.777 177.584 -0.031 0.000 1.095 325 A CA -0.193 51.845 52.037 0.002 0.000 0.791 325 A CB -0.563 18.439 19.000 0.002 0.000 1.029 325 A HN 0.591 nan 8.150 nan 0.000 0.489 326 N N 1.673 120.339 118.700 -0.058 0.000 2.607 326 N HA 0.131 4.871 4.740 -0.000 0.000 0.271 326 N C 0.533 175.970 175.510 -0.121 0.000 1.142 326 N CA -0.467 52.536 53.050 -0.078 0.000 0.810 326 N CB 0.997 39.452 38.487 -0.053 0.000 1.306 326 N HN 0.525 nan 8.380 nan 0.000 0.536 327 C N 2.445 121.652 119.300 -0.156 0.000 2.385 327 C HA -0.170 4.290 4.460 -0.000 0.000 0.275 327 C C 2.388 177.283 174.990 -0.159 0.000 1.199 327 C CA 0.916 59.814 59.018 -0.199 0.000 1.782 327 C CB -0.417 27.054 27.740 -0.448 0.000 2.068 327 C HN 0.689 nan 8.230 nan 0.000 0.471 328 K N 0.279 120.578 120.400 -0.168 0.000 2.031 328 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 328 K C 1.899 178.502 176.600 0.005 0.000 1.049 328 K CA 0.993 57.247 56.287 -0.055 0.000 0.939 328 K CB -0.362 32.105 32.500 -0.055 0.000 0.717 328 K HN 0.300 nan 8.250 nan 0.000 0.438 329 V N 1.519 121.421 119.914 -0.020 0.000 2.324 329 V HA -0.310 3.810 4.120 -0.000 0.000 0.250 329 V C 1.970 178.084 176.094 0.032 0.000 1.060 329 V CA 1.921 64.234 62.300 0.022 0.000 1.042 329 V CB -0.398 31.436 31.823 0.018 0.000 0.650 329 V HN 0.357 nan 8.190 nan 0.000 0.450 330 E N -0.239 119.888 120.200 -0.123 0.000 2.016 330 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 330 E C 2.470 179.134 176.600 0.107 0.000 0.985 330 E CA 1.353 57.563 56.400 -0.317 0.000 0.802 330 E CB -0.258 29.116 29.700 -0.544 0.000 0.762 330 E HN 0.471 nan 8.360 nan 0.000 0.448 331 S N 1.068 116.887 115.700 0.199 0.000 2.380 331 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 331 S C 1.926 176.650 174.600 0.207 0.000 1.050 331 S CA 1.367 59.776 58.200 0.349 0.000 1.100 331 S CB -0.437 63.032 63.200 0.448 0.000 0.984 331 S HN 0.159 nan 8.310 nan 0.000 0.434 332 L N 1.580 122.882 121.223 0.132 0.000 2.012 332 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 332 L C 2.358 179.287 176.870 0.097 0.000 1.073 332 L CA 2.113 56.990 54.840 0.061 0.000 0.748 332 L CB -1.092 40.994 42.059 0.045 0.000 0.891 332 L HN 0.271 nan 8.230 nan 0.000 0.431 333 A N -0.985 121.952 122.820 0.195 0.000 1.902 333 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 333 A C 2.221 179.921 177.584 0.193 0.000 1.181 333 A CA 1.940 54.133 52.037 0.260 0.000 0.623 333 A CB -0.507 18.812 19.000 0.532 0.000 0.818 333 A HN 0.481 nan 8.150 nan 0.000 0.443 334 M N -1.613 118.132 119.600 0.242 0.000 2.088 334 M HA -0.189 4.291 4.480 -0.000 0.000 0.256 334 M C 2.141 178.381 176.300 -0.100 0.000 1.071 334 M CA 1.715 57.102 55.300 0.145 0.000 1.097 334 M CB -1.445 31.322 32.600 0.278 0.000 1.315 334 M HN 0.525 nan 8.290 nan 0.000 0.406 335 F N 1.497 121.123 119.950 -0.541 0.000 2.045 335 F HA -0.286 4.241 4.527 -0.000 0.000 0.297 335 F C 2.244 177.782 175.800 -0.436 0.000 1.114 335 F CA 1.866 59.354 58.000 -0.853 0.000 1.207 335 F CB -0.722 37.819 39.000 -0.765 0.000 0.964 335 F HN 0.031 nan 8.300 nan 0.000 0.486 336 L N -0.249 120.785 121.223 -0.315 0.000 2.013 336 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 336 L C 2.800 179.469 176.870 -0.334 0.000 1.073 336 L CA 1.567 56.190 54.840 -0.362 0.000 0.753 336 L CB -1.829 40.109 42.059 -0.201 0.000 0.890 336 L HN 0.409 nan 8.230 nan 0.000 0.432 337 G N -0.473 108.214 108.800 -0.188 0.000 2.440 337 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 337 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 337 G C 1.438 176.248 174.900 -0.149 0.000 1.154 337 G CA 0.655 45.692 45.100 -0.105 0.000 0.767 337 G HN 0.436 nan 8.290 nan 0.000 0.552 338 E N -0.039 120.042 120.200 -0.198 0.000 2.150 338 E HA 0.010 4.359 4.350 -0.000 0.000 0.193 338 E C 2.582 178.977 176.600 -0.342 0.000 0.985 338 E CA 0.280 56.534 56.400 -0.244 0.000 0.814 338 E CB -0.150 29.463 29.700 -0.145 0.000 0.752 338 E HN 0.400 nan 8.360 nan 0.000 0.466 339 L N 1.125 122.067 121.223 -0.469 0.000 2.141 339 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 339 L C 2.733 179.382 176.870 -0.369 0.000 1.094 339 L CA 1.221 55.792 54.840 -0.448 0.000 0.763 339 L CB -0.537 41.206 42.059 -0.525 0.000 0.908 339 L HN 0.195 nan 8.230 nan 0.000 0.437 340 S N 0.130 115.550 115.700 -0.467 0.000 2.419 340 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 340 S C 1.896 176.309 174.600 -0.313 0.000 1.016 340 S CA 0.770 58.556 58.200 -0.691 0.000 0.974 340 S CB -0.571 62.156 63.200 -0.789 0.000 0.786 340 S HN 0.396 nan 8.310 nan 0.000 0.492 341 L N 0.834 121.912 121.223 -0.243 0.000 2.141 341 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 341 L C 2.499 179.330 176.870 -0.065 0.000 1.094 341 L CA 0.813 55.559 54.840 -0.156 0.000 0.763 341 L CB -0.638 41.274 42.059 -0.245 0.000 0.908 341 L HN 0.300 nan 8.230 nan 0.000 0.437 342 I N -0.455 120.069 120.570 -0.078 0.000 2.361 342 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 342 I C 0.147 176.305 176.117 0.068 0.000 1.133 342 I CA 1.274 62.561 61.300 -0.022 0.000 1.413 342 I CB -0.634 37.300 38.000 -0.109 0.000 1.073 342 I HN 0.256 nan 8.210 nan 0.000 0.424 343 D N 1.228 121.707 120.400 0.131 0.000 2.464 343 D HA 0.359 4.999 4.640 -0.000 0.000 0.243 343 D C 1.085 177.484 176.300 0.166 0.000 1.104 343 D CA -0.054 54.054 54.000 0.180 0.000 0.883 343 D CB 1.818 42.765 40.800 0.245 0.000 1.050 343 D HN -0.013 nan 8.370 nan 0.000 0.524 344 A N 2.296 125.158 122.820 0.071 0.000 2.076 344 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 344 A C 1.364 178.922 177.584 -0.044 0.000 1.160 344 A CA 1.344 53.387 52.037 0.011 0.000 0.653 344 A CB -0.193 18.762 19.000 -0.076 0.000 0.801 344 A HN 0.413 nan 8.150 nan 0.000 0.455 345 D N -0.858 119.515 120.400 -0.044 0.000 2.348 345 D HA -0.003 4.637 4.640 -0.000 0.000 0.211 345 D C -0.618 175.593 176.300 -0.148 0.000 0.998 345 D CA 0.624 54.568 54.000 -0.094 0.000 0.873 345 D CB -0.619 40.147 40.800 -0.057 0.000 0.925 345 D HN 0.492 nan 8.370 nan 0.000 0.524 346 P HA 0.076 nan 4.420 nan 0.000 0.245 346 P C 0.879 177.970 177.300 -0.348 0.000 1.146 346 P CA 0.315 63.209 63.100 -0.342 0.000 0.923 346 P CB 0.152 31.576 31.700 -0.461 0.000 1.081 347 Y N 0.219 120.521 120.300 0.004 0.000 2.373 347 Y HA -0.006 4.544 4.550 -0.000 0.000 0.293 347 Y C 2.189 178.084 175.900 -0.008 0.000 1.129 347 Y CA 0.365 58.511 58.100 0.076 0.000 1.226 347 Y CB -1.257 37.264 38.460 0.102 0.000 1.000 347 Y HN -0.201 nan 8.280 nan 0.000 0.549 348 L N 0.562 121.823 121.223 0.064 0.000 2.357 348 L HA -0.244 4.096 4.340 -0.000 0.000 0.220 348 L C 2.016 178.832 176.870 -0.088 0.000 1.123 348 L CA 1.460 56.304 54.840 0.007 0.000 0.782 348 L CB -0.728 41.315 42.059 -0.027 0.000 0.910 348 L HN 0.167 nan 8.230 nan 0.000 0.442 349 K N -1.609 118.639 120.400 -0.253 0.000 2.211 349 K HA -0.094 4.226 4.320 -0.000 0.000 0.203 349 K C -0.242 176.098 176.600 -0.435 0.000 1.050 349 K CA 0.663 56.685 56.287 -0.442 0.000 0.945 349 K CB 0.033 32.063 32.500 -0.784 0.000 0.732 349 K HN 0.159 nan 8.250 nan 0.000 0.451 350 Y N 0.667 120.981 120.300 0.022 0.000 2.360 350 Y HA 0.265 4.815 4.550 -0.000 0.000 0.337 350 Y C 0.371 176.280 175.900 0.016 0.000 1.039 350 Y CA -1.096 57.010 58.100 0.011 0.000 1.109 350 Y CB 0.732 39.214 38.460 0.036 0.000 1.201 350 Y HN -0.185 nan 8.280 nan 0.000 0.458 351 L N 5.366 126.677 121.223 0.148 0.000 2.483 351 L HA 0.056 4.396 4.340 -0.000 0.000 0.276 351 L C -1.285 175.623 176.870 0.065 0.000 1.213 351 L CA -1.344 53.545 54.840 0.081 0.000 0.843 351 L CB 0.450 42.534 42.059 0.042 0.000 1.107 351 L HN 0.488 nan 8.230 nan 0.000 0.487 352 P HA -0.175 nan 4.420 nan 0.000 0.218 352 P C 1.496 178.757 177.300 -0.063 0.000 1.148 352 P CA 1.357 64.510 63.100 0.088 0.000 0.822 352 P CB 0.055 31.887 31.700 0.220 0.000 0.784 353 S N -1.412 114.045 115.700 -0.405 0.000 2.419 353 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 353 S C 1.938 176.527 174.600 -0.018 0.000 1.016 353 S CA 1.220 58.984 58.200 -0.726 0.000 0.974 353 S CB -1.591 61.007 63.200 -1.004 0.000 0.786 353 S HN -0.001 nan 8.310 nan 0.000 0.492 354 V N 1.506 121.400 119.914 -0.034 0.000 2.599 354 V HA 0.107 4.227 4.120 -0.000 0.000 0.245 354 V C 2.314 178.328 176.094 -0.134 0.000 1.046 354 V CA 1.014 63.230 62.300 -0.139 0.000 1.065 354 V CB -0.524 31.146 31.823 -0.255 0.000 0.703 354 V HN 0.452 nan 8.190 nan 0.000 0.464 355 I N 0.710 121.242 120.570 -0.064 0.000 2.252 355 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 355 I C 2.641 178.754 176.117 -0.006 0.000 1.102 355 I CA 1.468 62.730 61.300 -0.063 0.000 1.385 355 I CB -0.491 37.496 38.000 -0.021 0.000 1.064 355 I HN 0.286 nan 8.210 nan 0.000 0.414 356 A N 0.936 123.793 122.820 0.062 0.000 1.930 356 A HA -0.075 4.244 4.320 -0.000 0.000 0.217 356 A C 2.391 180.191 177.584 0.360 0.000 1.175 356 A CA 1.692 53.815 52.037 0.144 0.000 0.627 356 A CB -1.336 17.679 19.000 0.025 0.000 0.815 356 A HN 0.448 nan 8.150 nan 0.000 0.443 357 G N -0.136 108.883 108.800 0.365 0.000 2.587 357 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 357 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 357 G C 1.849 176.666 174.900 -0.138 0.000 1.240 357 G CA 1.953 47.082 45.100 0.048 0.000 0.794 357 G HN 0.895 nan 8.290 nan 0.000 0.580 358 A N 1.143 123.828 122.820 -0.225 0.000 1.915 358 A HA 0.011 4.331 4.320 -0.000 0.000 0.220 358 A C 2.836 180.429 177.584 0.014 0.000 1.198 358 A CA 3.126 55.052 52.037 -0.185 0.000 0.647 358 A CB -1.037 17.832 19.000 -0.217 0.000 0.825 358 A HN 1.132 nan 8.150 nan 0.000 0.456 359 A N -2.040 120.826 122.820 0.076 0.000 1.972 359 A HA 0.036 4.356 4.320 -0.000 0.000 0.219 359 A C 2.006 179.769 177.584 0.298 0.000 1.169 359 A CA 1.657 53.772 52.037 0.130 0.000 0.635 359 A CB -0.564 18.495 19.000 0.099 0.000 0.810 359 A HN 0.675 nan 8.150 nan 0.000 0.446 360 F N -0.222 119.873 119.950 0.242 0.000 2.149 360 F HA 0.016 4.543 4.527 -0.000 0.000 0.294 360 F C 2.051 178.056 175.800 0.342 0.000 1.095 360 F CA 1.465 59.689 58.000 0.374 0.000 1.276 360 F CB -0.921 38.427 39.000 0.580 0.000 1.023 360 F HN 0.462 nan 8.300 nan 0.000 0.480 361 H N -0.099 119.064 119.070 0.156 0.000 2.255 361 H HA -0.261 4.295 4.556 -0.000 0.000 0.290 361 H C 2.184 177.529 175.328 0.029 0.000 1.087 361 H CA 2.809 58.876 56.048 0.031 0.000 1.213 361 H CB -0.670 29.061 29.762 -0.052 0.000 1.349 361 H HN 0.266 nan 8.280 nan 0.000 0.487 362 L N 0.093 121.433 121.223 0.194 0.000 2.127 362 L HA -0.091 4.249 4.340 -0.000 0.000 0.211 362 L C 2.405 179.357 176.870 0.136 0.000 1.089 362 L CA 1.852 56.786 54.840 0.157 0.000 0.757 362 L CB -0.984 41.156 42.059 0.135 0.000 0.899 362 L HN 0.488 nan 8.230 nan 0.000 0.434 363 A N -1.658 121.225 122.820 0.105 0.000 1.930 363 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 363 A C 2.057 179.664 177.584 0.039 0.000 1.176 363 A CA 0.939 53.034 52.037 0.097 0.000 0.632 363 A CB -0.570 18.528 19.000 0.162 0.000 0.819 363 A HN 0.315 nan 8.150 nan 0.000 0.445 364 L N -1.305 119.875 121.223 -0.072 0.000 1.955 364 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 364 L C 2.337 179.156 176.870 -0.084 0.000 1.072 364 L CA 2.256 57.002 54.840 -0.158 0.000 0.755 364 L CB -1.657 40.193 42.059 -0.348 0.000 0.888 364 L HN 0.604 nan 8.230 nan 0.000 0.432 365 Y N -0.081 120.094 120.300 -0.208 0.000 2.241 365 Y HA -0.299 4.250 4.550 -0.000 0.000 0.286 365 Y C 2.447 178.323 175.900 -0.040 0.000 1.166 365 Y CA 2.254 60.266 58.100 -0.148 0.000 1.203 365 Y CB -0.074 38.275 38.460 -0.186 0.000 0.977 365 Y HN 0.195 nan 8.280 nan 0.000 0.529 366 T N -1.305 113.365 114.554 0.192 0.000 3.014 366 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 366 T C 1.712 176.448 174.700 0.060 0.000 1.078 366 T CA 1.269 63.486 62.100 0.194 0.000 1.135 366 T CB -0.119 68.928 68.868 0.299 0.000 0.895 366 T HN 0.161 nan 8.240 nan 0.000 0.480 367 V N 1.331 121.255 119.914 0.017 0.000 2.949 367 V HA 0.083 4.203 4.120 -0.000 0.000 0.245 367 V C 2.252 178.312 176.094 -0.057 0.000 1.086 367 V CA 1.574 63.869 62.300 -0.008 0.000 1.097 367 V CB 0.200 32.023 31.823 -0.000 0.000 0.762 367 V HN 0.647 nan 8.190 nan 0.000 0.470 368 T N -4.481 110.013 114.554 -0.099 0.000 3.130 368 T HA 0.350 4.699 4.350 -0.000 0.000 0.288 368 T C 1.427 176.015 174.700 -0.186 0.000 0.936 368 T CA 0.818 62.847 62.100 -0.119 0.000 0.897 368 T CB 0.846 69.660 68.868 -0.090 0.000 1.178 368 T HN 0.829 nan 8.240 nan 0.000 0.543 369 G N 1.514 110.129 108.800 -0.308 0.000 2.168 369 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 369 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 369 G C 0.011 174.721 174.900 -0.316 0.000 0.977 369 G CA 0.573 45.373 45.100 -0.501 0.000 0.659 369 G HN 0.724 nan 8.290 nan 0.000 0.533 370 Q N -0.300 119.378 119.800 -0.202 0.000 2.414 370 Q HA 0.608 4.948 4.340 -0.000 0.000 0.206 370 Q C 0.324 176.240 176.000 -0.141 0.000 1.058 370 Q CA 0.528 56.252 55.803 -0.133 0.000 1.025 370 Q CB 1.143 29.811 28.738 -0.117 0.000 1.196 370 Q HN 0.513 nan 8.270 nan 0.000 0.586 371 S N -0.503 115.126 115.700 -0.117 0.000 2.533 371 S HA 0.119 4.589 4.470 -0.000 0.000 0.271 371 S C -1.571 173.074 174.600 0.074 0.000 1.143 371 S CA -0.735 57.394 58.200 -0.117 0.000 0.891 371 S CB 0.547 63.791 63.200 0.074 0.000 1.105 371 S HN 0.744 nan 8.310 nan 0.000 0.468 372 W N 5.607 126.914 121.300 0.012 0.000 2.463 372 W HA -0.036 4.624 4.660 -0.000 0.000 0.355 372 W C -2.532 174.028 176.519 0.068 0.000 0.856 372 W CA -0.281 57.131 57.345 0.112 0.000 0.896 372 W CB 0.058 29.668 29.460 0.250 0.000 1.011 372 W HN 0.517 nan 8.180 nan 0.000 0.576 373 P HA 0.017 nan 4.420 nan 0.000 0.275 373 P C 0.406 177.536 177.300 -0.284 0.000 1.228 373 P CA 0.308 63.302 63.100 -0.177 0.000 0.786 373 P CB 0.761 32.401 31.700 -0.101 0.000 0.927 374 E N 0.967 121.092 120.200 -0.127 0.000 2.110 374 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 374 E C 1.846 178.381 176.600 -0.108 0.000 0.988 374 E CA 1.833 58.174 56.400 -0.099 0.000 0.804 374 E CB -0.203 29.477 29.700 -0.032 0.000 0.745 374 E HN 0.519 nan 8.360 nan 0.000 0.458 375 S N 0.780 116.442 115.700 -0.063 0.000 2.372 375 S HA -0.246 4.223 4.470 -0.000 0.000 0.227 375 S C 1.989 176.546 174.600 -0.071 0.000 1.044 375 S CA 1.197 59.409 58.200 0.020 0.000 1.050 375 S CB -0.620 62.675 63.200 0.159 0.000 0.901 375 S HN 0.224 nan 8.310 nan 0.000 0.447 376 L N 0.908 121.925 121.223 -0.342 0.000 2.109 376 L HA 0.036 4.375 4.340 -0.000 0.000 0.207 376 L C 2.572 179.103 176.870 -0.565 0.000 1.086 376 L CA 0.913 55.313 54.840 -0.733 0.000 0.760 376 L CB -0.614 40.610 42.059 -1.390 0.000 0.910 376 L HN 0.318 nan 8.230 nan 0.000 0.437 377 I N -0.349 119.951 120.570 -0.449 0.000 2.163 377 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 377 I C 2.728 178.824 176.117 -0.035 0.000 1.085 377 I CA 1.353 62.604 61.300 -0.082 0.000 1.347 377 I CB -0.413 37.591 38.000 0.006 0.000 1.044 377 I HN 0.215 nan 8.210 nan 0.000 0.408 378 R N 0.918 121.382 120.500 -0.060 0.000 2.073 378 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 378 R C 2.394 178.674 176.300 -0.033 0.000 1.134 378 R CA 1.639 57.725 56.100 -0.024 0.000 0.952 378 R CB -0.224 30.069 30.300 -0.012 0.000 0.850 378 R HN 0.256 nan 8.270 nan 0.000 0.433 379 K N -0.626 119.726 120.400 -0.080 0.000 2.007 379 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 379 K C 1.885 178.415 176.600 -0.117 0.000 1.047 379 K CA 1.829 58.055 56.287 -0.103 0.000 0.937 379 K CB 0.002 32.407 32.500 -0.157 0.000 0.718 379 K HN 0.336 nan 8.250 nan 0.000 0.438 380 T N -3.285 111.168 114.554 -0.168 0.000 2.978 380 T HA 0.114 4.464 4.350 -0.000 0.000 0.262 380 T C 1.364 175.900 174.700 -0.274 0.000 1.063 380 T CA 0.793 62.776 62.100 -0.195 0.000 1.140 380 T CB -0.058 68.655 68.868 -0.257 0.000 0.886 380 T HN 0.411 nan 8.240 nan 0.000 0.470 381 G N 0.811 109.561 108.800 -0.083 0.000 2.147 381 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.244 381 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.244 381 G C -0.386 174.629 174.900 0.192 0.000 1.005 381 G CA 0.092 45.209 45.100 0.028 0.000 0.713 381 G HN 0.591 nan 8.290 nan 0.000 0.515 382 Y N 1.641 122.060 120.300 0.198 0.000 2.342 382 Y HA 0.549 5.099 4.550 -0.000 0.000 0.338 382 Y C 1.294 177.369 175.900 0.291 0.000 0.965 382 Y CA -1.170 57.046 58.100 0.193 0.000 1.159 382 Y CB 0.763 39.328 38.460 0.175 0.000 1.157 382 Y HN 0.331 nan 8.280 nan 0.000 0.486 383 T N 0.023 114.757 114.554 0.300 0.000 2.926 383 T HA 0.061 4.411 4.350 -0.000 0.000 0.307 383 T C 1.388 176.144 174.700 0.094 0.000 1.059 383 T CA -0.672 61.562 62.100 0.224 0.000 1.122 383 T CB 0.850 69.786 68.868 0.113 0.000 0.972 383 T HN 0.542 nan 8.240 nan 0.000 0.545 384 L N 1.163 122.456 121.223 0.117 0.000 2.054 384 L HA -0.172 4.168 4.340 -0.000 0.000 0.220 384 L C 2.611 179.369 176.870 -0.186 0.000 1.081 384 L CA 2.398 57.161 54.840 -0.128 0.000 0.780 384 L CB -1.342 40.714 42.059 -0.004 0.000 0.893 384 L HN 1.010 nan 8.230 nan 0.000 0.438 385 E N -0.559 119.592 120.200 -0.082 0.000 2.058 385 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 385 E C 2.240 178.763 176.600 -0.128 0.000 0.997 385 E CA 1.904 58.250 56.400 -0.090 0.000 0.801 385 E CB -0.410 29.268 29.700 -0.036 0.000 0.746 385 E HN 0.685 nan 8.360 nan 0.000 0.450 386 S N 0.031 115.662 115.700 -0.116 0.000 2.447 386 S HA -0.098 4.372 4.470 -0.000 0.000 0.233 386 S C 2.022 176.461 174.600 -0.268 0.000 1.006 386 S CA 1.064 59.172 58.200 -0.153 0.000 0.957 386 S CB -0.518 62.612 63.200 -0.117 0.000 0.773 386 S HN 0.334 nan 8.310 nan 0.000 0.507 387 L N 0.843 121.860 121.223 -0.345 0.000 2.291 387 L HA 0.050 4.390 4.340 -0.000 0.000 0.214 387 L C 2.703 179.356 176.870 -0.361 0.000 1.120 387 L CA 0.850 55.429 54.840 -0.435 0.000 0.799 387 L CB -0.568 41.139 42.059 -0.588 0.000 0.925 387 L HN 0.303 nan 8.230 nan 0.000 0.446 388 K N 0.843 121.073 120.400 -0.283 0.000 2.032 388 K HA -0.225 4.095 4.320 -0.000 0.000 0.218 388 K C -0.321 176.166 176.600 -0.187 0.000 1.054 388 K CA 2.210 58.361 56.287 -0.227 0.000 0.941 388 K CB -0.961 31.442 32.500 -0.163 0.000 0.720 388 K HN 0.183 nan 8.250 nan 0.000 0.449 389 P HA -0.219 nan 4.420 nan 0.000 0.216 389 P C 1.653 178.853 177.300 -0.166 0.000 1.157 389 P CA 1.329 64.377 63.100 -0.087 0.000 0.880 389 P CB -0.131 31.571 31.700 0.003 0.000 0.791 390 C N -1.551 117.492 119.300 -0.429 0.000 2.457 390 C HA -0.020 4.440 4.460 -0.000 0.000 0.278 390 C C 2.491 177.310 174.990 -0.285 0.000 1.309 390 C CA 0.294 58.886 59.018 -0.711 0.000 1.735 390 C CB -2.046 25.050 27.740 -1.073 0.000 1.992 390 C HN 0.065 nan 8.230 nan 0.000 0.493 391 L N 0.929 121.997 121.223 -0.258 0.000 2.012 391 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 391 L C 2.495 179.333 176.870 -0.055 0.000 1.073 391 L CA 2.069 56.812 54.840 -0.162 0.000 0.748 391 L CB -0.985 40.922 42.059 -0.253 0.000 0.891 391 L HN 0.372 nan 8.230 nan 0.000 0.431 392 M N -1.123 118.440 119.600 -0.062 0.000 2.065 392 M HA -0.249 4.231 4.480 -0.000 0.000 0.259 392 M C 1.905 178.251 176.300 0.076 0.000 1.071 392 M CA 1.981 57.289 55.300 0.014 0.000 1.109 392 M CB -0.812 31.782 32.600 -0.010 0.000 1.313 392 M HN 0.220 nan 8.290 nan 0.000 0.408 393 D N 0.640 121.068 120.400 0.047 0.000 2.133 393 D HA -0.184 4.456 4.640 -0.000 0.000 0.192 393 D C 1.848 178.268 176.300 0.199 0.000 1.001 393 D CA 1.296 55.341 54.000 0.075 0.000 0.844 393 D CB -0.470 40.340 40.800 0.018 0.000 0.944 393 D HN 0.196 nan 8.370 nan 0.000 0.447 394 L N 0.270 121.628 121.223 0.225 0.000 2.141 394 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 394 L C 2.163 179.191 176.870 0.263 0.000 1.094 394 L CA 1.632 56.618 54.840 0.244 0.000 0.763 394 L CB -0.534 41.588 42.059 0.104 0.000 0.908 394 L HN 0.204 nan 8.230 nan 0.000 0.437 395 H N -1.530 117.617 119.070 0.128 0.000 2.276 395 H HA -0.142 4.414 4.556 -0.000 0.000 0.301 395 H C 1.966 177.388 175.328 0.156 0.000 1.073 395 H CA 1.338 57.481 56.048 0.159 0.000 1.311 395 H CB 0.373 30.181 29.762 0.078 0.000 1.379 395 H HN 0.301 nan 8.280 nan 0.000 0.494 396 Q N 0.174 120.010 119.800 0.059 0.000 2.065 396 Q HA -0.173 4.167 4.340 -0.000 0.000 0.213 396 Q C 2.371 178.410 176.000 0.065 0.000 1.012 396 Q CA 2.324 58.125 55.803 -0.003 0.000 0.876 396 Q CB -1.122 27.640 28.738 0.039 0.000 0.954 396 Q HN 0.513 nan 8.270 nan 0.000 0.413 397 T N 0.951 115.600 114.554 0.157 0.000 2.665 397 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 397 T C 1.577 176.401 174.700 0.207 0.000 1.035 397 T CA 1.555 63.770 62.100 0.190 0.000 1.151 397 T CB -0.547 68.472 68.868 0.251 0.000 0.862 397 T HN 0.273 nan 8.240 nan 0.000 0.438 398 Y N 1.840 122.177 120.300 0.062 0.000 2.114 398 Y HA -0.119 4.431 4.550 -0.000 0.000 0.282 398 Y C 2.147 178.077 175.900 0.049 0.000 1.165 398 Y CA 0.725 58.876 58.100 0.084 0.000 1.148 398 Y CB -1.035 37.507 38.460 0.137 0.000 0.972 398 Y HN 0.178 nan 8.280 nan 0.000 0.504 399 L N -0.218 120.978 121.223 -0.045 0.000 1.990 399 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 399 L C 2.192 179.044 176.870 -0.031 0.000 1.072 399 L CA 2.200 56.948 54.840 -0.153 0.000 0.755 399 L CB -0.462 41.465 42.059 -0.220 0.000 0.889 399 L HN 0.060 nan 8.230 nan 0.000 0.432 400 K N -0.607 119.816 120.400 0.037 0.000 2.487 400 K HA 0.094 4.414 4.320 -0.000 0.000 0.192 400 K C 1.878 178.556 176.600 0.130 0.000 1.027 400 K CA 0.525 56.853 56.287 0.069 0.000 1.054 400 K CB 0.072 32.617 32.500 0.075 0.000 0.824 400 K HN 0.248 nan 8.250 nan 0.000 0.510 401 A N 2.060 124.974 122.820 0.158 0.000 1.940 401 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 401 A C -0.650 177.045 177.584 0.185 0.000 1.176 401 A CA 1.155 53.306 52.037 0.190 0.000 0.631 401 A CB -1.160 17.984 19.000 0.239 0.000 0.814 401 A HN 0.157 nan 8.150 nan 0.000 0.446 402 P HA 0.004 nan 4.420 nan 0.000 0.237 402 P C 0.820 178.183 177.300 0.105 0.000 1.178 402 P CA 0.848 64.022 63.100 0.123 0.000 0.766 402 P CB 0.196 31.949 31.700 0.088 0.000 0.876 403 Q N -2.275 117.589 119.800 0.106 0.000 2.396 403 Q HA 0.055 4.395 4.340 -0.000 0.000 0.209 403 Q C 0.519 176.580 176.000 0.102 0.000 0.906 403 Q CA 0.151 56.003 55.803 0.080 0.000 0.927 403 Q CB -0.751 28.015 28.738 0.048 0.000 1.069 403 Q HN 0.407 nan 8.270 nan 0.000 0.523 404 H N -0.903 118.198 119.070 0.053 0.000 2.790 404 H HA 0.229 4.785 4.556 -0.000 0.000 0.358 404 H C 1.106 176.463 175.328 0.048 0.000 1.103 404 H CA 0.411 56.489 56.048 0.049 0.000 1.426 404 H CB 1.112 30.907 29.762 0.056 0.000 1.424 404 H HN 0.173 nan 8.280 nan 0.000 0.599 405 A N 3.450 126.222 122.820 -0.080 0.000 1.972 405 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 405 A C 0.821 178.535 177.584 0.216 0.000 1.169 405 A CA 1.094 53.159 52.037 0.048 0.000 0.635 405 A CB -0.174 18.797 19.000 -0.047 0.000 0.810 405 A HN 0.749 nan 8.150 nan 0.000 0.446 406 Q N -0.546 119.568 119.800 0.524 0.000 2.256 406 Q HA 0.494 4.834 4.340 -0.000 0.000 0.254 406 Q C 0.185 176.289 176.000 0.175 0.000 0.916 406 Q CA 0.090 56.075 55.803 0.305 0.000 0.932 406 Q CB 1.347 30.219 28.738 0.224 0.000 1.207 406 Q HN 0.366 nan 8.270 nan 0.000 0.426 407 Q N 0.315 120.189 119.800 0.123 0.000 2.040 407 Q HA 0.179 4.518 4.340 -0.000 0.000 0.212 407 Q C 0.668 176.732 176.000 0.107 0.000 0.766 407 Q CA 0.076 55.948 55.803 0.116 0.000 0.967 407 Q CB 0.808 29.619 28.738 0.121 0.000 1.202 407 Q HN 0.549 nan 8.270 nan 0.000 0.446 408 S N 0.948 116.703 115.700 0.092 0.000 2.419 408 S HA -0.025 4.445 4.470 -0.000 0.000 0.233 408 S C 1.858 176.516 174.600 0.097 0.000 1.016 408 S CA 0.871 59.123 58.200 0.086 0.000 0.974 408 S CB 0.034 63.279 63.200 0.075 0.000 0.786 408 S HN 0.311 nan 8.310 nan 0.000 0.492 409 I N 0.916 121.548 120.570 0.103 0.000 2.235 409 I HA -0.119 4.050 4.170 -0.000 0.000 0.241 409 I C 2.562 178.900 176.117 0.370 0.000 1.085 409 I CA 0.901 62.308 61.300 0.178 0.000 1.378 409 I CB -0.230 37.783 38.000 0.022 0.000 1.076 409 I HN 0.146 nan 8.210 nan 0.000 0.415 410 R N 0.644 121.358 120.500 0.357 0.000 2.103 410 R HA -0.202 4.137 4.340 -0.000 0.000 0.242 410 R C 2.143 178.582 176.300 0.231 0.000 1.142 410 R CA 1.353 57.681 56.100 0.381 0.000 0.960 410 R CB -0.423 30.049 30.300 0.286 0.000 0.858 410 R HN 0.374 nan 8.270 nan 0.000 0.439 411 E N 0.758 121.057 120.200 0.164 0.000 2.077 411 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 411 E C 1.812 178.465 176.600 0.089 0.000 0.989 411 E CA 0.968 57.434 56.400 0.109 0.000 0.800 411 E CB -0.188 29.562 29.700 0.084 0.000 0.746 411 E HN 0.267 nan 8.360 nan 0.000 0.452 412 K N 0.131 120.579 120.400 0.081 0.000 2.097 412 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 412 K C 0.883 177.396 176.600 -0.145 0.000 1.050 412 K CA 0.796 57.059 56.287 -0.041 0.000 0.938 412 K CB -0.057 32.384 32.500 -0.099 0.000 0.718 412 K HN 0.150 nan 8.250 nan 0.000 0.442 413 Y N 0.903 121.221 120.300 0.031 0.000 2.676 413 Y HA 0.107 4.657 4.550 -0.000 0.000 0.331 413 Y C 1.526 177.416 175.900 -0.017 0.000 1.128 413 Y CA 0.133 58.205 58.100 -0.047 0.000 1.360 413 Y CB 0.475 38.902 38.460 -0.056 0.000 1.176 413 Y HN 0.014 nan 8.280 nan 0.000 0.518 414 K N -0.675 119.789 120.400 0.106 0.000 2.306 414 K HA 0.015 4.335 4.320 -0.000 0.000 0.200 414 K C 0.707 177.352 176.600 0.075 0.000 1.083 414 K CA -0.176 56.158 56.287 0.079 0.000 0.959 414 K CB 0.179 32.717 32.500 0.063 0.000 0.994 414 K HN 0.124 nan 8.250 nan 0.000 0.492 415 N N 1.599 120.342 118.700 0.072 0.000 1.946 415 N HA -0.145 4.595 4.740 -0.000 0.000 0.299 415 N C 0.644 176.164 175.510 0.017 0.000 1.227 415 N CA 0.668 53.745 53.050 0.046 0.000 0.812 415 N CB 0.750 39.273 38.487 0.061 0.000 1.038 415 N HN 0.153 nan 8.380 nan 0.000 0.485 416 S N 3.808 119.485 115.700 -0.040 0.000 2.356 416 S HA -0.267 4.203 4.470 -0.000 0.000 0.223 416 S C 1.717 176.171 174.600 -0.243 0.000 1.032 416 S CA 1.591 59.737 58.200 -0.090 0.000 1.005 416 S CB -0.338 62.819 63.200 -0.070 0.000 0.867 416 S HN 0.822 nan 8.310 nan 0.000 0.449 417 K N 1.462 121.695 120.400 -0.278 0.000 2.206 417 K HA -0.268 4.052 4.320 -0.000 0.000 0.211 417 K C 0.717 176.920 176.600 -0.663 0.000 1.047 417 K CA 2.089 58.084 56.287 -0.486 0.000 0.933 417 K CB -0.573 31.599 32.500 -0.547 0.000 0.721 417 K HN 0.589 nan 8.250 nan 0.000 0.471 418 Y N -0.426 119.722 120.300 -0.254 0.000 2.696 418 Y HA 0.261 4.810 4.550 -0.000 0.000 0.260 418 Y C -0.317 175.585 175.900 0.004 0.000 1.165 418 Y CA -0.307 57.733 58.100 -0.098 0.000 1.189 418 Y CB 0.217 38.727 38.460 0.082 0.000 1.180 418 Y HN 0.182 nan 8.280 nan 0.000 0.538 419 H N -1.321 117.834 119.070 0.142 0.000 2.899 419 H HA -0.185 4.371 4.556 -0.000 0.000 0.282 419 H C 1.633 177.013 175.328 0.086 0.000 1.198 419 H CA 0.776 56.878 56.048 0.090 0.000 1.140 419 H CB -1.592 28.218 29.762 0.080 0.000 1.317 419 H HN 0.650 nan 8.280 nan 0.000 0.375 420 G N -0.012 108.882 108.800 0.156 0.000 2.283 420 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.280 420 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.280 420 G C 1.192 176.127 174.900 0.058 0.000 1.029 420 G CA 1.438 46.596 45.100 0.097 0.000 0.840 420 G HN 1.033 nan 8.290 nan 0.000 0.505 421 V N -1.784 118.167 119.914 0.061 0.000 2.970 421 V HA 0.021 4.140 4.120 -0.000 0.000 0.260 421 V C 2.544 178.495 176.094 -0.237 0.000 1.100 421 V CA 2.258 64.537 62.300 -0.035 0.000 1.122 421 V CB -0.271 31.555 31.823 0.006 0.000 0.721 421 V HN 1.037 nan 8.190 nan 0.000 0.483 422 S N 0.924 116.423 115.700 -0.334 0.000 2.453 422 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 422 S C 1.801 176.323 174.600 -0.129 0.000 1.005 422 S CA 1.435 59.354 58.200 -0.468 0.000 0.949 422 S CB -0.729 62.261 63.200 -0.350 0.000 0.774 422 S HN 0.619 nan 8.310 nan 0.000 0.510 423 L N 0.320 121.514 121.223 -0.048 0.000 2.217 423 L HA 0.096 4.436 4.340 -0.000 0.000 0.211 423 L C 0.872 177.748 176.870 0.010 0.000 1.107 423 L CA -0.029 54.811 54.840 0.001 0.000 0.783 423 L CB -0.810 41.258 42.059 0.015 0.000 0.919 423 L HN 0.244 nan 8.230 nan 0.000 0.442 424 L N 0.314 121.543 121.223 0.011 0.000 2.477 424 L HA -0.140 4.200 4.340 -0.000 0.000 0.289 424 L C 0.442 177.339 176.870 0.044 0.000 1.279 424 L CA 0.867 55.733 54.840 0.043 0.000 0.825 424 L CB -0.448 41.655 42.059 0.073 0.000 1.085 424 L HN 0.117 nan 8.230 nan 0.000 0.548 425 N N 1.122 119.843 118.700 0.036 0.000 2.479 425 N HA 0.405 5.145 4.740 -0.000 0.000 0.261 425 N C -2.524 172.954 175.510 -0.052 0.000 0.979 425 N CA -1.377 51.660 53.050 -0.021 0.000 0.930 425 N CB 0.999 39.481 38.487 -0.008 0.000 1.172 425 N HN 0.290 nan 8.380 nan 0.000 0.499 426 P HA 0.066 nan 4.420 nan 0.000 0.267 426 P C -2.580 174.679 177.300 -0.069 0.000 1.195 426 P CA -0.626 62.199 63.100 -0.458 0.000 0.773 426 P CB -0.273 30.869 31.700 -0.930 0.000 0.837 427 P HA 0.085 nan 4.420 nan 0.000 0.274 427 P C 0.324 177.747 177.300 0.204 0.000 1.256 427 P CA -0.021 63.194 63.100 0.191 0.000 0.795 427 P CB 0.639 32.522 31.700 0.305 0.000 1.038 428 E N -1.433 118.870 120.200 0.170 0.000 2.460 428 E HA 0.148 4.498 4.350 -0.000 0.000 0.200 428 E C 0.732 177.474 176.600 0.236 0.000 1.011 428 E CA -0.162 56.326 56.400 0.146 0.000 0.912 428 E CB 0.118 29.859 29.700 0.068 0.000 0.953 428 E HN 0.529 nan 8.360 nan 0.000 0.494 429 T N -2.291 112.373 114.554 0.184 0.000 2.671 429 T HA 0.467 4.817 4.350 -0.000 0.000 0.300 429 T C -0.378 174.246 174.700 -0.128 0.000 1.238 429 T CA -0.814 61.332 62.100 0.077 0.000 1.020 429 T CB 1.198 70.100 68.868 0.057 0.000 1.503 429 T HN 0.055 nan 8.240 nan 0.000 0.497 430 L N -0.318 120.768 121.223 -0.228 0.000 2.658 430 L HA 0.545 4.885 4.340 -0.000 0.000 0.222 430 L C 0.737 177.408 176.870 -0.331 0.000 1.033 430 L CA -0.068 54.495 54.840 -0.462 0.000 0.949 430 L CB 0.360 42.116 42.059 -0.505 0.000 1.698 430 L HN 0.886 nan 8.230 nan 0.000 0.498 431 N N 0.414 119.021 118.700 -0.156 0.000 3.198 431 N HA -0.073 4.666 4.740 -0.000 0.000 0.241 431 N C -0.580 174.900 175.510 -0.049 0.000 1.088 431 N CA -0.073 52.942 53.050 -0.059 0.000 0.865 431 N CB -0.342 38.149 38.487 0.006 0.000 1.115 431 N HN -0.014 nan 8.380 nan 0.000 0.538 432 L N 0.000 121.174 121.223 -0.081 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 432 L CB 0.000 41.978 42.059 -0.135 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502