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 1nq1_1_A DATA FIRST_RESID 199 DATA SEQUENCE AAMEELQKSI GHKPEPTDEE WELIKTVTEA HVATNAQGSH WKQKQKFLPD DATA SEQUENCE DIGQXXXXXX XXXXKVDLEA FSHFTKIITP AITRVVDFAK KLPMFCELPC DATA SEQUENCE EDQIILLKGC CMEIMSLRAA VRYDPESETL TLNGEMAVTR GQLKNGGLGV DATA SEQUENCE VSDAIFDLGM SLSSFNLDDT EVALLQAVLL MSSDRPGLAC VERIEKYQDS DATA SEQUENCE FLLAFEHYIN YRKHHVTHFW PKLLMKVTDL RMIGACHASR FLHMKVECPT DATA SEQUENCE ELFPPLFLEV FED 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 199 A HA 0.000 nan 4.320 nan 0.000 0.244 199 A C 0.000 177.602 177.584 0.030 0.000 1.274 199 A CA 0.000 52.053 52.037 0.027 0.000 0.836 199 A CB 0.000 19.014 19.000 0.023 0.000 0.831 200 A N 0.862 123.698 122.820 0.026 0.000 2.379 200 A HA 0.413 4.733 4.320 0.001 0.000 0.236 200 A C 1.703 179.301 177.584 0.024 0.000 1.272 200 A CA 0.791 52.843 52.037 0.026 0.000 0.886 200 A CB -1.143 17.870 19.000 0.022 0.000 0.962 200 A HN 0.944 nan 8.150 nan 0.000 0.504 201 M N -1.736 117.879 119.600 0.025 0.000 2.358 201 M HA -0.069 4.411 4.480 0.001 0.000 0.264 201 M C 1.506 177.819 176.300 0.022 0.000 1.064 201 M CA 2.196 57.509 55.300 0.021 0.000 1.093 201 M CB -0.345 32.270 32.600 0.024 0.000 1.401 201 M HN 0.268 nan 8.290 nan 0.000 0.440 202 E N 1.391 121.610 120.200 0.033 0.000 2.038 202 E HA 0.000 4.351 4.350 0.001 0.000 0.190 202 E C 2.360 178.978 176.600 0.030 0.000 0.967 202 E CA 2.032 58.456 56.400 0.039 0.000 0.816 202 E CB -0.378 29.362 29.700 0.067 0.000 0.784 202 E HN 0.504 nan 8.360 nan 0.000 0.456 203 E N 0.822 121.042 120.200 0.033 0.000 2.187 203 E HA -0.229 4.121 4.350 0.001 0.000 0.199 203 E C 1.924 178.538 176.600 0.023 0.000 1.004 203 E CA 1.734 58.152 56.400 0.030 0.000 0.813 203 E CB -0.969 28.749 29.700 0.030 0.000 0.736 203 E HN 0.274 nan 8.360 nan 0.000 0.468 204 L N -0.278 120.957 121.223 0.019 0.000 2.071 204 L HA 0.064 4.405 4.340 0.001 0.000 0.201 204 L C 2.768 179.644 176.870 0.010 0.000 1.076 204 L CA 2.334 57.183 54.840 0.014 0.000 0.755 204 L CB -0.259 41.808 42.059 0.013 0.000 0.915 204 L HN 0.434 nan 8.230 nan 0.000 0.445 205 Q N -0.466 119.338 119.800 0.006 0.000 2.325 205 Q HA -0.268 4.073 4.340 0.001 0.000 0.211 205 Q C 1.863 177.861 176.000 -0.004 0.000 0.988 205 Q CA 1.803 57.604 55.803 -0.003 0.000 0.887 205 Q CB 0.052 28.782 28.738 -0.013 0.000 0.915 205 Q HN 0.534 nan 8.270 nan 0.000 0.440 206 K N -0.342 120.060 120.400 0.004 0.000 2.020 206 K HA -0.070 4.250 4.320 0.001 0.000 0.206 206 K C 2.306 178.914 176.600 0.013 0.000 1.038 206 K CA 1.129 57.421 56.287 0.008 0.000 0.947 206 K CB -0.202 32.309 32.500 0.019 0.000 0.744 206 K HN 0.276 nan 8.250 nan 0.000 0.442 207 S N 1.864 117.575 115.700 0.017 0.000 2.409 207 S HA -0.237 4.233 4.470 0.001 0.000 0.237 207 S C 2.004 176.612 174.600 0.013 0.000 1.060 207 S CA 1.343 59.553 58.200 0.017 0.000 1.052 207 S CB -0.648 62.562 63.200 0.017 0.000 0.871 207 S HN 0.125 nan 8.310 nan 0.000 0.465 208 I N 2.003 122.579 120.570 0.009 0.000 2.076 208 I HA -0.020 4.151 4.170 0.001 0.000 0.237 208 I C 2.450 178.570 176.117 0.005 0.000 1.059 208 I CA 2.233 63.536 61.300 0.005 0.000 1.317 208 I CB -1.830 36.171 38.000 0.001 0.000 1.037 208 I HN 0.702 nan 8.210 nan 0.000 0.398 209 G N -2.423 106.379 108.800 0.003 0.000 2.870 209 G HA2 -0.071 3.890 3.960 0.001 0.000 0.216 209 G HA3 -0.071 3.890 3.960 0.001 0.000 0.216 209 G C 0.321 175.218 174.900 -0.004 0.000 0.973 209 G CA 0.031 45.133 45.100 0.003 0.000 0.807 209 G HN 0.796 nan 8.290 nan 0.000 0.573 210 H N 1.205 120.269 119.070 -0.010 0.000 2.848 210 H HA 0.680 5.236 4.556 0.001 0.000 0.341 210 H C 0.132 175.441 175.328 -0.031 0.000 1.060 210 H CA 0.539 56.575 56.048 -0.020 0.000 1.444 210 H CB 0.499 30.247 29.762 -0.024 0.000 1.446 210 H HN 0.117 nan 8.280 nan 0.000 0.583 211 K N 5.637 126.015 120.400 -0.037 0.000 2.432 211 K HA 0.241 4.561 4.320 0.001 0.000 0.226 211 K C -2.818 173.733 176.600 -0.081 0.000 1.057 211 K CA -2.374 53.883 56.287 -0.050 0.000 1.034 211 K CB 1.017 33.499 32.500 -0.030 0.000 1.561 211 K HN 0.644 nan 8.250 nan 0.000 0.492 212 P HA -0.065 nan 4.420 nan 0.000 0.260 212 P C 0.028 177.150 177.300 -0.298 0.000 1.185 212 P CA 0.365 63.312 63.100 -0.255 0.000 0.763 212 P CB 0.803 32.262 31.700 -0.402 0.000 0.776 213 E N 4.724 124.864 120.200 -0.099 0.000 2.421 213 E HA 0.197 4.547 4.350 0.001 0.000 0.253 213 E C -2.172 174.438 176.600 0.017 0.000 1.277 213 E CA -1.810 54.631 56.400 0.068 0.000 0.968 213 E CB -1.005 28.840 29.700 0.242 0.000 1.040 213 E HN 0.380 nan 8.360 nan 0.000 0.512 214 P HA 0.035 nan 4.420 nan 0.000 0.281 214 P C -0.277 177.177 177.300 0.257 0.000 1.252 214 P CA 0.013 63.136 63.100 0.037 0.000 0.778 214 P CB 0.487 31.679 31.700 -0.846 0.000 0.895 215 T N -0.467 114.215 114.554 0.213 0.000 2.926 215 T HA -0.000 4.350 4.350 0.001 0.000 0.307 215 T C 1.178 176.080 174.700 0.336 0.000 1.059 215 T CA -0.122 62.113 62.100 0.225 0.000 1.122 215 T CB 0.225 69.178 68.868 0.141 0.000 0.972 215 T HN 0.331 nan 8.240 nan 0.000 0.545 216 D N 2.211 122.792 120.400 0.301 0.000 2.200 216 D HA -0.226 4.415 4.640 0.001 0.000 0.192 216 D C 2.334 178.784 176.300 0.250 0.000 1.008 216 D CA 2.339 56.506 54.000 0.278 0.000 0.872 216 D CB -0.353 40.516 40.800 0.115 0.000 0.923 216 D HN 0.962 nan 8.370 nan 0.000 0.447 217 E N 0.927 121.212 120.200 0.142 0.000 2.047 217 E HA -0.182 4.168 4.350 0.001 0.000 0.191 217 E C 1.968 178.592 176.600 0.041 0.000 0.987 217 E CA 1.399 57.843 56.400 0.073 0.000 0.799 217 E CB -0.869 28.846 29.700 0.025 0.000 0.752 217 E HN 0.510 nan 8.360 nan 0.000 0.449 218 E N -0.788 119.412 120.200 0.000 0.000 2.130 218 E HA -0.207 4.143 4.350 0.001 0.000 0.196 218 E C 1.947 178.447 176.600 -0.167 0.000 0.998 218 E CA 1.288 57.609 56.400 -0.131 0.000 0.806 218 E CB -0.331 29.255 29.700 -0.189 0.000 0.738 218 E HN 0.776 nan 8.360 nan 0.000 0.459 219 W N 1.355 122.651 121.300 -0.006 0.000 2.342 219 W HA -0.155 4.505 4.660 0.001 0.000 0.297 219 W C 2.246 178.756 176.519 -0.015 0.000 1.213 219 W CA 0.896 58.237 57.345 -0.008 0.000 1.251 219 W CB -0.124 29.323 29.460 -0.021 0.000 1.136 219 W HN 0.120 nan 8.180 nan 0.000 0.526 220 E N -0.160 120.142 120.200 0.169 0.000 2.077 220 E HA -0.239 4.112 4.350 0.001 0.000 0.193 220 E C 2.062 178.674 176.600 0.021 0.000 0.989 220 E CA 1.325 57.777 56.400 0.086 0.000 0.800 220 E CB -0.402 29.327 29.700 0.049 0.000 0.746 220 E HN 0.143 nan 8.360 nan 0.000 0.452 221 L N 0.918 122.116 121.223 -0.041 0.000 2.093 221 L HA -0.110 4.230 4.340 0.001 0.000 0.208 221 L C 1.946 178.783 176.870 -0.056 0.000 1.085 221 L CA 1.408 56.188 54.840 -0.100 0.000 0.755 221 L CB -0.219 41.705 42.059 -0.225 0.000 0.904 221 L HN 0.122 nan 8.230 nan 0.000 0.435 222 I N -0.513 120.009 120.570 -0.080 0.000 2.315 222 I HA -0.265 3.905 4.170 0.001 0.000 0.248 222 I C 2.533 178.643 176.117 -0.012 0.000 1.117 222 I CA 1.187 62.429 61.300 -0.097 0.000 1.404 222 I CB -0.377 37.478 38.000 -0.240 0.000 1.071 222 I HN 0.343 nan 8.210 nan 0.000 0.419 223 K N 0.854 121.287 120.400 0.054 0.000 2.026 223 K HA -0.193 4.128 4.320 0.001 0.000 0.208 223 K C 2.016 178.652 176.600 0.060 0.000 1.048 223 K CA 2.095 58.433 56.287 0.084 0.000 0.929 223 K CB -0.184 32.379 32.500 0.104 0.000 0.713 223 K HN 0.198 nan 8.250 nan 0.000 0.439 224 T N 1.235 115.816 114.554 0.045 0.000 2.607 224 T HA -0.147 4.204 4.350 0.001 0.000 0.267 224 T C 1.961 176.699 174.700 0.064 0.000 1.049 224 T CA 1.925 64.049 62.100 0.039 0.000 1.162 224 T CB -0.317 68.561 68.868 0.017 0.000 0.863 224 T HN 0.059 nan 8.240 nan 0.000 0.424 225 V N 1.714 121.682 119.914 0.090 0.000 2.343 225 V HA -0.168 3.952 4.120 0.001 0.000 0.247 225 V C 2.737 178.930 176.094 0.165 0.000 1.051 225 V CA 2.093 64.481 62.300 0.145 0.000 1.036 225 V CB -1.320 30.602 31.823 0.165 0.000 0.654 225 V HN 0.571 nan 8.190 nan 0.000 0.451 226 T N -0.443 114.163 114.554 0.088 0.000 2.995 226 T HA -0.060 4.291 4.350 0.001 0.000 0.269 226 T C 2.037 176.808 174.700 0.118 0.000 1.091 226 T CA 1.432 63.591 62.100 0.098 0.000 1.128 226 T CB -0.311 68.585 68.868 0.047 0.000 0.891 226 T HN 0.773 nan 8.240 nan 0.000 0.492 227 E N 1.891 122.151 120.200 0.101 0.000 2.005 227 E HA 0.180 4.530 4.350 0.001 0.000 0.191 227 E C 2.518 179.180 176.600 0.103 0.000 0.987 227 E CA 1.238 57.685 56.400 0.079 0.000 0.814 227 E CB -1.338 28.398 29.700 0.061 0.000 0.772 227 E HN 0.517 nan 8.360 nan 0.000 0.453 228 A N 0.566 123.465 122.820 0.132 0.000 2.009 228 A HA -0.280 4.041 4.320 0.001 0.000 0.222 228 A C 2.248 180.050 177.584 0.362 0.000 1.175 228 A CA 2.704 54.852 52.037 0.186 0.000 0.651 228 A CB -0.870 18.182 19.000 0.086 0.000 0.815 228 A HN 0.791 nan 8.150 nan 0.000 0.459 229 H N -0.268 118.940 119.070 0.229 0.000 2.260 229 H HA -0.036 4.520 4.556 0.001 0.000 0.304 229 H C 1.868 177.184 175.328 -0.021 0.000 1.059 229 H CA 2.048 58.107 56.048 0.018 0.000 1.305 229 H CB -0.765 28.919 29.762 -0.130 0.000 1.388 229 H HN 0.057 nan 8.280 nan 0.000 0.496 230 V N 1.287 121.049 119.914 -0.252 0.000 2.439 230 V HA -0.319 3.802 4.120 0.001 0.000 0.253 230 V C 2.772 178.773 176.094 -0.155 0.000 1.074 230 V CA 1.900 64.018 62.300 -0.303 0.000 1.076 230 V CB -1.524 30.220 31.823 -0.131 0.000 0.664 230 V HN 0.711 nan 8.190 nan 0.000 0.461 231 A N 0.439 123.227 122.820 -0.053 0.000 1.930 231 A HA -0.152 4.168 4.320 0.001 0.000 0.217 231 A C 2.179 179.751 177.584 -0.021 0.000 1.175 231 A CA 2.004 54.030 52.037 -0.018 0.000 0.627 231 A CB -0.639 18.374 19.000 0.021 0.000 0.815 231 A HN 0.641 nan 8.150 nan 0.000 0.443 232 T N -2.566 111.986 114.554 -0.003 0.000 3.251 232 T HA 0.252 4.602 4.350 0.001 0.000 0.259 232 T C 0.274 174.942 174.700 -0.054 0.000 0.998 232 T CA -0.266 61.837 62.100 0.005 0.000 0.905 232 T CB -0.647 68.273 68.868 0.086 0.000 1.067 232 T HN 0.466 nan 8.240 nan 0.000 0.569 233 N N -0.339 118.288 118.700 -0.121 0.000 2.620 233 N HA 0.672 5.413 4.740 0.001 0.000 0.307 233 N C 0.895 176.336 175.510 -0.115 0.000 1.316 233 N CA -0.482 52.467 53.050 -0.168 0.000 0.931 233 N CB 0.999 39.303 38.487 -0.305 0.000 1.116 233 N HN 0.315 nan 8.380 nan 0.000 0.573 234 A N -0.408 122.340 122.820 -0.121 0.000 3.037 234 A HA 0.266 4.586 4.320 0.001 0.000 0.192 234 A C 1.233 178.768 177.584 -0.081 0.000 2.048 234 A CA 0.862 52.842 52.037 -0.096 0.000 0.928 234 A CB -1.313 17.624 19.000 -0.105 0.000 1.895 234 A HN 0.734 nan 8.150 nan 0.000 0.777 235 Q N -1.768 117.986 119.800 -0.075 0.000 2.415 235 Q HA 0.427 4.768 4.340 0.001 0.000 0.206 235 Q C 1.150 177.116 176.000 -0.055 0.000 0.946 235 Q CA 1.722 57.489 55.803 -0.060 0.000 0.951 235 Q CB -0.815 27.890 28.738 -0.056 0.000 1.026 235 Q HN 2.495 nan 8.270 nan 0.000 0.510 236 G N -2.268 106.495 108.800 -0.061 0.000 1.894 236 G HA2 0.501 4.461 3.960 0.001 0.000 0.076 236 G HA3 0.501 4.461 3.960 0.001 0.000 0.076 236 G C 0.344 175.225 174.900 -0.033 0.000 0.954 236 G CA 0.575 45.655 45.100 -0.033 0.000 1.214 236 G HN 1.861 nan 8.290 nan 0.000 0.409 237 S N -0.098 115.605 115.700 0.005 0.000 4.498 237 S HA 0.467 4.937 4.470 0.001 0.000 0.063 237 S C -0.642 173.867 174.600 -0.153 0.000 0.859 237 S CA 0.633 58.777 58.200 -0.093 0.000 0.860 237 S CB -1.326 61.800 63.200 -0.123 0.000 0.698 237 S HN 1.146 nan 8.310 nan 0.000 0.771 238 H N -0.827 118.046 119.070 -0.328 0.000 2.977 238 H HA 0.581 5.138 4.556 0.001 0.000 0.350 238 H C -1.123 173.902 175.328 -0.504 0.000 1.238 238 H CA -0.711 55.095 56.048 -0.403 0.000 1.124 238 H CB 1.018 30.734 29.762 -0.076 0.000 1.866 238 H HN 0.553 nan 8.280 nan 0.000 0.550 239 W N 1.315 122.671 121.300 0.094 0.000 2.345 239 W HA 0.370 5.031 4.660 0.001 0.000 0.308 239 W C -0.053 176.503 176.519 0.062 0.000 1.273 239 W CA -0.411 56.963 57.345 0.049 0.000 1.243 239 W CB 0.170 29.646 29.460 0.027 0.000 1.260 239 W HN 0.439 nan 8.180 nan 0.000 0.509 240 K N 2.611 123.116 120.400 0.175 0.000 3.188 240 K HA 0.205 4.526 4.320 0.001 0.000 0.975 240 K C -0.218 176.428 176.600 0.077 0.000 1.117 240 K CA 0.543 56.906 56.287 0.126 0.000 1.192 240 K CB -1.186 31.397 32.500 0.138 0.000 3.109 240 K HN 1.110 nan 8.250 nan 0.000 0.186 241 Q N 0.695 120.534 119.800 0.065 0.000 3.213 241 Q HA -0.120 4.221 4.340 0.001 0.000 0.028 241 Q C 0.200 176.214 176.000 0.025 0.000 1.698 241 Q CA 1.900 57.737 55.803 0.057 0.000 0.249 241 Q CB -0.605 28.169 28.738 0.060 0.000 0.584 241 Q HN 0.723 nan 8.270 nan 0.000 0.322 242 K N -0.589 119.824 120.400 0.020 0.000 1.520 242 K HA -0.028 4.292 4.320 0.001 0.000 0.095 242 K C 0.104 176.696 176.600 -0.014 0.000 2.416 242 K CA 1.156 57.439 56.287 -0.007 0.000 1.084 242 K CB -0.814 31.663 32.500 -0.039 0.000 2.691 242 K HN 1.788 nan 8.250 nan 0.000 0.366 243 Q N 3.285 123.060 119.800 -0.042 0.000 2.354 243 Q HA 0.003 4.343 4.340 0.001 0.000 0.310 243 Q C -0.737 175.253 176.000 -0.015 0.000 1.104 243 Q CA 1.055 56.794 55.803 -0.106 0.000 0.968 243 Q CB -0.072 28.486 28.738 -0.300 0.000 1.251 243 Q HN 0.117 nan 8.270 nan 0.000 0.411 244 K N 3.135 123.507 120.400 -0.045 0.000 2.459 244 K HA 0.248 4.569 4.320 0.001 0.000 0.218 244 K C -0.776 175.856 176.600 0.054 0.000 1.067 244 K CA -0.534 55.777 56.287 0.040 0.000 1.045 244 K CB -0.029 32.482 32.500 0.019 0.000 1.623 244 K HN 0.402 nan 8.250 nan 0.000 0.509 245 F N 1.941 121.887 119.950 -0.007 0.000 2.417 245 F HA -0.185 4.343 4.527 0.001 0.000 0.412 245 F C 0.992 176.782 175.800 -0.017 0.000 0.964 245 F CA -0.002 57.995 58.000 -0.004 0.000 1.081 245 F CB -0.076 38.924 39.000 -0.001 0.000 0.909 245 F HN 0.358 nan 8.300 nan 0.000 0.522 246 L N 8.004 129.282 121.223 0.091 0.000 2.540 246 L HA 0.173 4.514 4.340 0.001 0.000 0.276 246 L C -1.994 174.891 176.870 0.025 0.000 1.212 246 L CA -1.285 53.554 54.840 -0.001 0.000 0.893 246 L CB -0.159 41.874 42.059 -0.042 0.000 1.138 246 L HN 0.314 nan 8.230 nan 0.000 0.491 247 P HA -0.080 nan 4.420 nan 0.000 0.259 247 P C -0.068 177.236 177.300 0.007 0.000 1.163 247 P CA 0.450 63.549 63.100 -0.001 0.000 0.760 247 P CB 0.428 32.118 31.700 -0.016 0.000 0.762 248 D N 2.315 122.732 120.400 0.029 0.000 2.309 248 D HA -0.173 4.468 4.640 0.001 0.000 0.212 248 D C 1.013 177.325 176.300 0.020 0.000 0.968 248 D CA 1.108 55.128 54.000 0.033 0.000 0.882 248 D CB -0.051 40.766 40.800 0.029 0.000 0.918 248 D HN 0.433 nan 8.370 nan 0.000 0.503 249 D N -0.463 119.945 120.400 0.013 0.000 2.349 249 D HA -0.078 4.563 4.640 0.001 0.000 0.224 249 D C 0.408 176.715 176.300 0.013 0.000 1.029 249 D CA -0.045 53.963 54.000 0.014 0.000 0.879 249 D CB 0.376 41.185 40.800 0.016 0.000 0.906 249 D HN 0.215 nan 8.370 nan 0.000 0.528 250 I N 1.624 122.195 120.570 0.000 0.000 2.428 250 I HA 0.258 4.429 4.170 0.001 0.000 0.289 250 I C 1.303 177.418 176.117 -0.003 0.000 1.019 250 I CA 0.082 61.375 61.300 -0.012 0.000 1.351 250 I CB 0.512 38.453 38.000 -0.097 0.000 1.412 250 I HN 0.092 nan 8.210 nan 0.000 0.513 251 G N 6.568 115.370 108.800 0.004 0.000 2.402 251 G HA2 -0.218 3.743 3.960 0.001 0.000 0.206 251 G HA3 -0.218 3.743 3.960 0.001 0.000 0.206 251 G C -0.389 174.526 174.900 0.025 0.000 0.637 251 G CA -0.234 44.879 45.100 0.022 0.000 0.974 251 G HN 0.714 nan 8.290 nan 0.000 0.308 264 V N 2.204 122.122 119.914 0.006 0.000 2.482 264 V HA 0.443 4.563 4.120 0.001 0.000 0.295 264 V C -1.259 174.844 176.094 0.015 0.000 1.026 264 V CA -0.257 62.051 62.300 0.014 0.000 0.856 264 V CB 1.046 32.850 31.823 -0.031 0.000 1.001 264 V HN 0.893 nan 8.190 nan 0.000 0.424 265 D N 5.151 125.576 120.400 0.041 0.000 2.441 265 D HA 0.098 4.739 4.640 0.001 0.000 0.243 265 D C 1.218 177.546 176.300 0.047 0.000 1.257 265 D CA 0.080 54.100 54.000 0.034 0.000 1.027 265 D CB 0.483 41.304 40.800 0.034 0.000 1.084 265 D HN 0.537 nan 8.370 nan 0.000 0.514 266 L N 2.368 123.609 121.223 0.029 0.000 2.270 266 L HA -0.175 4.166 4.340 0.001 0.000 0.217 266 L C 2.234 179.144 176.870 0.066 0.000 1.107 266 L CA 1.180 56.049 54.840 0.049 0.000 0.772 266 L CB -0.385 41.679 42.059 0.008 0.000 0.902 266 L HN 0.533 nan 8.230 nan 0.000 0.439 267 E N -0.159 120.060 120.200 0.033 0.000 2.047 267 E HA -0.223 4.127 4.350 0.001 0.000 0.191 267 E C 2.279 178.902 176.600 0.038 0.000 0.987 267 E CA 1.084 57.498 56.400 0.024 0.000 0.799 267 E CB -0.015 29.712 29.700 0.045 0.000 0.752 267 E HN 0.493 nan 8.360 nan 0.000 0.449 268 A N 0.792 123.596 122.820 -0.027 0.000 1.841 268 A HA -0.181 4.140 4.320 0.001 0.000 0.214 268 A C 2.033 179.272 177.584 -0.575 0.000 1.195 268 A CA 1.329 53.184 52.037 -0.303 0.000 0.611 268 A CB -1.157 17.647 19.000 -0.327 0.000 0.835 268 A HN 0.504 nan 8.150 nan 0.000 0.443 269 F N 1.135 120.849 119.950 -0.393 0.000 2.135 269 F HA -0.284 4.244 4.527 0.001 0.000 0.300 269 F C 2.632 178.309 175.800 -0.204 0.000 1.074 269 F CA 1.996 59.866 58.000 -0.217 0.000 1.262 269 F CB -0.246 38.721 39.000 -0.056 0.000 1.013 269 F HN 0.249 nan 8.300 nan 0.000 0.489 270 S N -0.820 114.838 115.700 -0.070 0.000 2.338 270 S HA -0.241 4.230 4.470 0.001 0.000 0.218 270 S C 1.825 176.274 174.600 -0.252 0.000 1.032 270 S CA 1.673 59.792 58.200 -0.135 0.000 0.999 270 S CB -0.621 62.496 63.200 -0.137 0.000 0.905 270 S HN 0.668 nan 8.310 nan 0.000 0.439 271 H N 0.247 119.155 119.070 -0.270 0.000 2.289 271 H HA -0.110 4.446 4.556 0.001 0.000 0.294 271 H C 1.821 177.083 175.328 -0.111 0.000 1.095 271 H CA 2.646 58.568 56.048 -0.210 0.000 1.256 271 H CB -0.490 29.112 29.762 -0.266 0.000 1.359 271 H HN 0.459 nan 8.280 nan 0.000 0.487 272 F N 0.176 120.075 119.950 -0.084 0.000 1.988 272 F HA -0.280 4.248 4.527 0.001 0.000 0.296 272 F C 2.963 178.549 175.800 -0.356 0.000 1.178 272 F CA 1.039 58.904 58.000 -0.225 0.000 1.174 272 F CB -0.982 37.843 39.000 -0.290 0.000 0.963 272 F HN 0.241 nan 8.300 nan 0.000 0.489 273 T N -0.675 113.647 114.554 -0.386 0.000 2.836 273 T HA -0.297 4.053 4.350 0.001 0.000 0.268 273 T C 1.696 176.229 174.700 -0.279 0.000 1.080 273 T CA 1.839 63.611 62.100 -0.547 0.000 1.128 273 T CB -1.111 67.313 68.868 -0.740 0.000 0.839 273 T HN 0.420 nan 8.240 nan 0.000 0.507 274 K N 2.375 122.671 120.400 -0.174 0.000 1.985 274 K HA 0.173 4.494 4.320 0.001 0.000 0.210 274 K C 2.227 178.786 176.600 -0.068 0.000 1.047 274 K CA 1.560 57.791 56.287 -0.093 0.000 0.932 274 K CB -1.188 31.272 32.500 -0.066 0.000 0.716 274 K HN 0.938 nan 8.250 nan 0.000 0.439 275 I N -2.741 117.797 120.570 -0.053 0.000 3.858 275 I HA 0.287 4.458 4.170 0.001 0.000 0.325 275 I C 1.362 177.428 176.117 -0.084 0.000 1.403 275 I CA -0.212 61.060 61.300 -0.047 0.000 1.169 275 I CB 0.335 38.325 38.000 -0.017 0.000 1.077 275 I HN 0.022 nan 8.210 nan 0.000 0.403 276 I N 1.685 122.170 120.570 -0.142 0.000 2.852 276 I HA -0.099 4.072 4.170 0.001 0.000 0.264 276 I C 2.083 178.140 176.117 -0.099 0.000 1.179 276 I CA 1.273 62.459 61.300 -0.190 0.000 1.480 276 I CB -0.393 37.343 38.000 -0.439 0.000 1.111 276 I HN 0.307 nan 8.210 nan 0.000 0.441 277 T N 2.597 117.116 114.554 -0.058 0.000 2.867 277 T HA -0.029 4.321 4.350 0.001 0.000 0.268 277 T C -0.583 174.112 174.700 -0.009 0.000 1.057 277 T CA 0.995 63.094 62.100 -0.002 0.000 1.136 277 T CB -1.189 67.691 68.868 0.020 0.000 0.874 277 T HN 0.322 nan 8.240 nan 0.000 0.466 278 P HA -0.034 nan 4.420 nan 0.000 0.214 278 P C 1.638 178.923 177.300 -0.026 0.000 1.162 278 P CA 1.393 64.481 63.100 -0.021 0.000 0.879 278 P CB -0.192 31.492 31.700 -0.026 0.000 0.786 279 A N 0.859 123.655 122.820 -0.041 0.000 1.859 279 A HA -0.199 4.121 4.320 0.001 0.000 0.217 279 A C 2.420 179.987 177.584 -0.029 0.000 1.198 279 A CA 2.159 54.168 52.037 -0.047 0.000 0.629 279 A CB -1.812 17.148 19.000 -0.067 0.000 0.830 279 A HN 0.142 nan 8.150 nan 0.000 0.446 280 I N 0.581 121.143 120.570 -0.014 0.000 2.502 280 I HA -0.261 3.910 4.170 0.001 0.000 0.258 280 I C 2.488 178.600 176.117 -0.009 0.000 1.172 280 I CA 1.725 63.022 61.300 -0.004 0.000 1.430 280 I CB -0.695 37.317 38.000 0.019 0.000 1.086 280 I HN 0.593 nan 8.210 nan 0.000 0.440 281 T N -1.191 113.360 114.554 -0.005 0.000 2.894 281 T HA -0.028 4.323 4.350 0.001 0.000 0.258 281 T C 1.909 176.612 174.700 0.004 0.000 1.043 281 T CA 0.187 62.288 62.100 0.001 0.000 1.141 281 T CB -0.308 68.563 68.868 0.004 0.000 0.873 281 T HN 0.353 nan 8.240 nan 0.000 0.449 282 R N 1.292 121.791 120.500 -0.002 0.000 2.127 282 R HA 0.011 4.351 4.340 0.001 0.000 0.238 282 R C 2.364 178.681 176.300 0.029 0.000 1.134 282 R CA 1.070 57.174 56.100 0.007 0.000 0.975 282 R CB -1.273 29.017 30.300 -0.016 0.000 0.865 282 R HN 0.276 nan 8.270 nan 0.000 0.447 283 V N 1.364 121.283 119.914 0.008 0.000 2.343 283 V HA -0.183 3.938 4.120 0.001 0.000 0.247 283 V C 2.385 178.497 176.094 0.030 0.000 1.051 283 V CA 1.583 63.895 62.300 0.020 0.000 1.036 283 V CB -0.215 31.596 31.823 -0.020 0.000 0.654 283 V HN 0.128 nan 8.190 nan 0.000 0.451 284 V N 0.032 119.947 119.914 0.001 0.000 2.809 284 V HA -0.171 3.950 4.120 0.001 0.000 0.256 284 V C 2.100 178.191 176.094 -0.005 0.000 1.080 284 V CA 1.649 63.942 62.300 -0.011 0.000 1.102 284 V CB -0.692 31.141 31.823 0.016 0.000 0.705 284 V HN 0.561 nan 8.190 nan 0.000 0.475 285 D N -0.111 120.303 120.400 0.024 0.000 2.103 285 D HA -0.120 4.520 4.640 0.001 0.000 0.199 285 D C 1.892 178.207 176.300 0.026 0.000 0.978 285 D CA 1.073 55.091 54.000 0.030 0.000 0.829 285 D CB -0.235 40.590 40.800 0.040 0.000 0.981 285 D HN 0.443 nan 8.370 nan 0.000 0.464 286 F N 2.448 122.343 119.950 -0.091 0.000 2.026 286 F HA -0.214 4.313 4.527 0.001 0.000 0.296 286 F C 2.263 177.951 175.800 -0.187 0.000 1.133 286 F CA 1.930 59.863 58.000 -0.111 0.000 1.188 286 F CB -0.693 38.238 39.000 -0.116 0.000 0.968 286 F HN -0.050 nan 8.300 nan 0.000 0.476 287 A N 0.281 122.783 122.820 -0.528 0.000 1.997 287 A HA -0.266 4.055 4.320 0.001 0.000 0.221 287 A C 2.289 179.488 177.584 -0.641 0.000 1.172 287 A CA 2.082 53.531 52.037 -0.980 0.000 0.645 287 A CB -0.864 17.368 19.000 -1.281 0.000 0.813 287 A HN 0.563 nan 8.150 nan 0.000 0.454 288 K N -0.428 119.846 120.400 -0.210 0.000 2.097 288 K HA -0.068 4.253 4.320 0.001 0.000 0.205 288 K C 1.439 178.038 176.600 -0.001 0.000 1.050 288 K CA 1.259 57.582 56.287 0.060 0.000 0.938 288 K CB -0.108 32.427 32.500 0.059 0.000 0.718 288 K HN 0.417 nan 8.250 nan 0.000 0.442 289 K N 0.803 121.136 120.400 -0.112 0.000 2.525 289 K HA 0.068 4.388 4.320 0.001 0.000 0.192 289 K C 0.027 176.551 176.600 -0.127 0.000 1.029 289 K CA 0.300 56.531 56.287 -0.094 0.000 1.029 289 K CB 0.097 32.555 32.500 -0.070 0.000 0.814 289 K HN 0.105 nan 8.250 nan 0.000 0.503 290 L N 1.486 122.605 121.223 -0.173 0.000 2.283 290 L HA 0.210 4.550 4.340 0.001 0.000 0.281 290 L C -1.906 174.972 176.870 0.014 0.000 1.033 290 L CA -2.045 52.723 54.840 -0.119 0.000 0.848 290 L CB 1.204 43.116 42.059 -0.245 0.000 1.226 290 L HN -0.224 nan 8.230 nan 0.000 0.429 291 P HA -0.239 nan 4.420 nan 0.000 0.217 291 P C 1.723 179.012 177.300 -0.019 0.000 1.158 291 P CA 1.772 64.863 63.100 -0.016 0.000 0.887 291 P CB 0.195 31.862 31.700 -0.056 0.000 0.792 292 M N -3.229 116.316 119.600 -0.091 0.000 2.149 292 M HA -0.181 4.299 4.480 0.001 0.000 0.261 292 M C 2.002 178.426 176.300 0.207 0.000 1.064 292 M CA 1.625 56.801 55.300 -0.207 0.000 1.102 292 M CB -0.777 31.453 32.600 -0.617 0.000 1.369 292 M HN -0.099 nan 8.290 nan 0.000 0.408 293 F N 0.788 120.763 119.950 0.041 0.000 2.046 293 F HA -0.268 4.259 4.527 0.000 0.000 0.297 293 F C 2.433 178.260 175.800 0.045 0.000 1.123 293 F CA 1.596 59.628 58.000 0.053 0.000 1.199 293 F CB -0.798 38.177 39.000 -0.043 0.000 0.972 293 F HN 0.143 nan 8.300 nan 0.000 0.474 294 C N 0.697 120.015 119.300 0.030 0.000 2.403 294 C HA -0.198 4.263 4.460 0.001 0.000 0.279 294 C C 2.476 177.418 174.990 -0.080 0.000 1.269 294 C CA 1.053 60.023 59.018 -0.079 0.000 1.774 294 C CB -1.339 26.403 27.740 0.003 0.000 1.993 294 C HN 0.464 nan 8.230 nan 0.000 0.496 295 E N 0.444 120.645 120.200 0.001 0.000 2.515 295 E HA 0.052 4.402 4.350 0.001 0.000 0.201 295 E C 0.335 176.945 176.600 0.017 0.000 1.071 295 E CA 0.475 56.898 56.400 0.039 0.000 0.880 295 E CB -0.034 29.745 29.700 0.131 0.000 0.828 295 E HN 0.669 nan 8.360 nan 0.000 0.540 296 L N 1.279 122.460 121.223 -0.069 0.000 2.322 296 L HA 0.314 4.655 4.340 0.001 0.000 0.279 296 L C -2.269 174.505 176.870 -0.160 0.000 1.036 296 L CA -2.317 52.455 54.840 -0.113 0.000 0.807 296 L CB 0.952 42.921 42.059 -0.149 0.000 1.226 296 L HN -0.299 nan 8.230 nan 0.000 0.433 297 P HA -0.083 nan 4.420 nan 0.000 0.262 297 P C 0.734 177.958 177.300 -0.125 0.000 1.182 297 P CA -0.168 62.874 63.100 -0.097 0.000 0.761 297 P CB 0.463 32.122 31.700 -0.068 0.000 0.795 298 C N 3.609 122.842 119.300 -0.112 0.000 2.392 298 C HA -0.239 4.221 4.460 0.001 0.000 0.276 298 C C 2.050 176.990 174.990 -0.084 0.000 1.212 298 C CA 1.431 60.383 59.018 -0.109 0.000 1.791 298 C CB -1.685 26.013 27.740 -0.071 0.000 2.063 298 C HN 0.551 nan 8.230 nan 0.000 0.481 299 E N 1.648 121.811 120.200 -0.063 0.000 2.033 299 E HA -0.158 4.192 4.350 0.001 0.000 0.199 299 E C 1.824 178.399 176.600 -0.042 0.000 1.011 299 E CA 2.246 58.620 56.400 -0.043 0.000 0.815 299 E CB -0.592 29.087 29.700 -0.035 0.000 0.755 299 E HN 0.679 nan 8.360 nan 0.000 0.451 300 D N 0.495 120.862 120.400 -0.055 0.000 2.144 300 D HA -0.148 4.493 4.640 0.001 0.000 0.199 300 D C 1.885 178.163 176.300 -0.036 0.000 0.984 300 D CA 0.980 54.954 54.000 -0.043 0.000 0.834 300 D CB -0.339 40.428 40.800 -0.055 0.000 0.955 300 D HN 0.322 nan 8.370 nan 0.000 0.465 301 Q N -0.199 119.525 119.800 -0.127 0.000 2.297 301 Q HA -0.080 4.261 4.340 0.001 0.000 0.208 301 Q C 2.157 178.209 176.000 0.087 0.000 0.981 301 Q CA 0.687 56.387 55.803 -0.172 0.000 0.876 301 Q CB 0.041 28.472 28.738 -0.511 0.000 0.921 301 Q HN 0.402 nan 8.270 nan 0.000 0.446 302 I N -0.555 120.030 120.570 0.025 0.000 2.585 302 I HA -0.162 4.009 4.170 0.001 0.000 0.254 302 I C 1.693 177.829 176.117 0.031 0.000 1.129 302 I CA 0.365 61.686 61.300 0.035 0.000 1.455 302 I CB 0.046 38.047 38.000 0.000 0.000 1.111 302 I HN 0.087 nan 8.210 nan 0.000 0.433 303 I N 0.267 120.852 120.570 0.025 0.000 2.315 303 I HA -0.229 3.941 4.170 0.001 0.000 0.248 303 I C 2.210 178.353 176.117 0.042 0.000 1.117 303 I CA 1.432 62.746 61.300 0.022 0.000 1.404 303 I CB -0.427 37.581 38.000 0.014 0.000 1.071 303 I HN 0.105 nan 8.210 nan 0.000 0.419 304 L N -0.640 120.633 121.223 0.083 0.000 2.027 304 L HA -0.145 4.195 4.340 0.001 0.000 0.206 304 L C 2.349 179.268 176.870 0.082 0.000 1.074 304 L CA 1.736 56.642 54.840 0.110 0.000 0.745 304 L CB -0.722 41.468 42.059 0.220 0.000 0.898 304 L HN 0.151 nan 8.230 nan 0.000 0.433 305 L N -0.972 120.312 121.223 0.103 0.000 2.083 305 L HA -0.229 4.111 4.340 0.001 0.000 0.209 305 L C 2.412 179.265 176.870 -0.029 0.000 1.083 305 L CA 1.223 56.082 54.840 0.031 0.000 0.752 305 L CB -0.386 41.712 42.059 0.065 0.000 0.899 305 L HN 0.259 nan 8.230 nan 0.000 0.433 306 K N -0.527 119.852 120.400 -0.036 0.000 2.217 306 K HA -0.045 4.276 4.320 0.001 0.000 0.202 306 K C 2.028 178.614 176.600 -0.024 0.000 1.051 306 K CA 0.986 57.215 56.287 -0.097 0.000 0.952 306 K CB -0.187 32.262 32.500 -0.086 0.000 0.736 306 K HN 0.374 nan 8.250 nan 0.000 0.453 307 G N 1.329 110.137 108.800 0.014 0.000 2.404 307 G HA2 -0.219 3.742 3.960 0.001 0.000 0.213 307 G HA3 -0.219 3.742 3.960 0.001 0.000 0.213 307 G C 1.696 176.622 174.900 0.043 0.000 1.189 307 G CA 0.830 45.955 45.100 0.041 0.000 0.796 307 G HN 0.505 nan 8.290 nan 0.000 0.532 308 C N -0.677 118.634 119.300 0.018 0.000 2.576 308 C HA 0.304 4.765 4.460 0.001 0.000 0.267 308 C C 2.567 177.553 174.990 -0.005 0.000 1.364 308 C CA -0.346 58.671 59.018 -0.001 0.000 1.723 308 C CB -1.843 25.885 27.740 -0.021 0.000 1.778 308 C HN 0.407 nan 8.230 nan 0.000 0.572 309 C N 1.031 120.339 119.300 0.013 0.000 2.436 309 C HA -0.101 4.360 4.460 0.001 0.000 0.277 309 C C 2.791 177.816 174.990 0.059 0.000 1.241 309 C CA 2.029 61.055 59.018 0.013 0.000 1.721 309 C CB -1.080 26.627 27.740 -0.056 0.000 2.043 309 C HN 0.713 nan 8.230 nan 0.000 0.472 310 M N 0.976 120.656 119.600 0.134 0.000 2.319 310 M HA -0.030 4.450 4.480 0.001 0.000 0.265 310 M C 1.853 178.103 176.300 -0.083 0.000 1.068 310 M CA 1.621 56.905 55.300 -0.027 0.000 1.118 310 M CB -0.793 31.669 32.600 -0.231 0.000 1.395 310 M HN 0.440 nan 8.290 nan 0.000 0.435 311 E N -0.030 120.141 120.200 -0.048 0.000 2.031 311 E HA -0.198 4.153 4.350 0.001 0.000 0.193 311 E C 2.024 178.560 176.600 -0.108 0.000 0.994 311 E CA 1.830 58.186 56.400 -0.074 0.000 0.800 311 E CB -0.389 29.279 29.700 -0.054 0.000 0.752 311 E HN 0.539 nan 8.360 nan 0.000 0.447 312 I N 0.643 121.146 120.570 -0.110 0.000 2.394 312 I HA -0.258 3.912 4.170 0.001 0.000 0.251 312 I C 2.481 178.505 176.117 -0.155 0.000 1.136 312 I CA 0.919 62.123 61.300 -0.159 0.000 1.425 312 I CB -0.092 37.808 38.000 -0.166 0.000 1.079 312 I HN 0.174 nan 8.210 nan 0.000 0.425 313 M N -0.353 119.175 119.600 -0.120 0.000 2.175 313 M HA -0.158 4.322 4.480 0.001 0.000 0.264 313 M C 2.457 178.671 176.300 -0.144 0.000 1.063 313 M CA 1.543 56.770 55.300 -0.123 0.000 1.119 313 M CB -0.201 32.339 32.600 -0.100 0.000 1.377 313 M HN 0.157 nan 8.290 nan 0.000 0.415 314 S N 0.950 116.562 115.700 -0.146 0.000 2.383 314 S HA -0.117 4.354 4.470 0.001 0.000 0.227 314 S C 1.682 176.190 174.600 -0.154 0.000 1.026 314 S CA 0.927 59.039 58.200 -0.147 0.000 0.981 314 S CB -0.420 62.702 63.200 -0.131 0.000 0.818 314 S HN 0.331 nan 8.310 nan 0.000 0.472 315 L N 2.628 123.757 121.223 -0.158 0.000 1.970 315 L HA -0.090 4.250 4.340 0.001 0.000 0.212 315 L C 2.238 179.011 176.870 -0.162 0.000 1.071 315 L CA 1.807 56.546 54.840 -0.169 0.000 0.751 315 L CB -0.699 41.246 42.059 -0.190 0.000 0.889 315 L HN 0.114 nan 8.230 nan 0.000 0.432 316 R N -0.384 120.021 120.500 -0.159 0.000 2.117 316 R HA -0.153 4.187 4.340 0.001 0.000 0.243 316 R C 2.142 178.360 176.300 -0.137 0.000 1.143 316 R CA 1.395 57.416 56.100 -0.132 0.000 0.968 316 R CB -0.744 29.483 30.300 -0.122 0.000 0.863 316 R HN 0.584 nan 8.270 nan 0.000 0.444 317 A N 0.937 123.665 122.820 -0.154 0.000 1.970 317 A HA 0.072 4.393 4.320 0.001 0.000 0.216 317 A C 2.291 179.760 177.584 -0.191 0.000 1.170 317 A CA 1.191 53.125 52.037 -0.172 0.000 0.645 317 A CB -0.272 18.621 19.000 -0.180 0.000 0.816 317 A HN 0.363 nan 8.150 nan 0.000 0.447 318 A N 0.023 122.733 122.820 -0.184 0.000 1.968 318 A HA 0.069 4.390 4.320 0.001 0.000 0.217 318 A C 1.937 179.441 177.584 -0.133 0.000 1.169 318 A CA 1.520 53.440 52.037 -0.196 0.000 0.638 318 A CB -0.930 17.954 19.000 -0.193 0.000 0.812 318 A HN 1.123 nan 8.150 nan 0.000 0.446 319 V N -3.404 116.441 119.914 -0.114 0.000 3.602 319 V HA 0.254 4.375 4.120 0.001 0.000 0.289 319 V C 0.801 176.842 176.094 -0.088 0.000 1.265 319 V CA 0.413 62.671 62.300 -0.070 0.000 1.202 319 V CB -0.927 30.860 31.823 -0.060 0.000 1.012 319 V HN 0.428 nan 8.190 nan 0.000 0.431 320 R N -0.169 120.263 120.500 -0.112 0.000 2.690 320 R HA 0.273 4.614 4.340 0.001 0.000 0.419 320 R C -0.736 175.480 176.300 -0.139 0.000 1.090 320 R CA -0.424 55.580 56.100 -0.160 0.000 1.064 320 R CB 0.574 30.769 30.300 -0.176 0.000 1.391 320 R HN 0.605 nan 8.270 nan 0.000 0.586 321 Y N 1.743 121.915 120.300 -0.213 0.000 2.365 321 Y HA 0.165 4.715 4.550 0.001 0.000 0.340 321 Y C -0.409 175.425 175.900 -0.109 0.000 1.016 321 Y CA -1.348 56.620 58.100 -0.219 0.000 1.196 321 Y CB 0.739 39.057 38.460 -0.235 0.000 1.167 321 Y HN -0.001 nan 8.280 nan 0.000 0.509 322 D N 9.373 129.336 120.400 -0.728 0.000 2.396 322 D HA 0.260 4.901 4.640 0.001 0.000 0.225 322 D C -1.838 173.941 176.300 -0.868 0.000 1.121 322 D CA -2.579 51.079 54.000 -0.570 0.000 0.853 322 D CB 1.507 42.142 40.800 -0.274 0.000 1.043 322 D HN 0.367 nan 8.370 nan 0.000 0.500 323 P HA -0.174 nan 4.420 nan 0.000 0.220 323 P C 1.082 178.320 177.300 -0.103 0.000 1.148 323 P CA 1.281 64.173 63.100 -0.347 0.000 0.803 323 P CB 0.278 31.968 31.700 -0.017 0.000 0.782 324 E N 1.429 121.587 120.200 -0.070 0.000 2.001 324 E HA -0.179 4.171 4.350 0.001 0.000 0.195 324 E C 2.138 178.762 176.600 0.039 0.000 1.002 324 E CA 2.182 58.589 56.400 0.012 0.000 0.819 324 E CB -1.622 28.099 29.700 0.035 0.000 0.769 324 E HN 0.492 nan 8.360 nan 0.000 0.454 325 S N -0.329 115.404 115.700 0.054 0.000 2.561 325 S HA 0.083 4.553 4.470 0.001 0.000 0.225 325 S C 0.618 175.301 174.600 0.138 0.000 0.977 325 S CA 0.870 59.163 58.200 0.154 0.000 0.926 325 S CB -0.018 63.389 63.200 0.345 0.000 0.769 325 S HN 0.584 nan 8.310 nan 0.000 0.533 326 E N 1.361 121.580 120.200 0.031 0.000 2.320 326 E HA -0.158 4.192 4.350 0.001 0.000 0.234 326 E C -0.278 176.524 176.600 0.336 0.000 1.183 326 E CA 0.778 57.284 56.400 0.176 0.000 0.713 326 E CB -2.244 27.624 29.700 0.281 0.000 1.226 326 E HN 0.866 nan 8.360 nan 0.000 0.382 327 T N -2.476 112.131 114.554 0.087 0.000 2.903 327 T HA 0.729 5.079 4.350 0.001 0.000 0.299 327 T C 0.030 174.673 174.700 -0.094 0.000 1.093 327 T CA -1.042 61.132 62.100 0.124 0.000 1.002 327 T CB 1.908 70.772 68.868 -0.006 0.000 1.127 327 T HN 0.111 nan 8.240 nan 0.000 0.488 328 L N 1.237 122.383 121.223 -0.128 0.000 2.400 328 L HA 0.694 5.034 4.340 0.001 0.000 0.264 328 L C 0.081 176.840 176.870 -0.186 0.000 1.061 328 L CA -1.043 53.659 54.840 -0.230 0.000 0.799 328 L CB 1.796 43.637 42.059 -0.364 0.000 1.240 328 L HN 0.811 nan 8.230 nan 0.000 0.461 329 T N 2.198 116.637 114.554 -0.193 0.000 2.934 329 T HA 0.452 4.803 4.350 0.001 0.000 0.328 329 T C -0.252 174.353 174.700 -0.159 0.000 1.068 329 T CA -0.523 61.468 62.100 -0.182 0.000 1.018 329 T CB 0.569 69.320 68.868 -0.195 0.000 1.009 329 T HN 0.237 nan 8.240 nan 0.000 0.471 330 L N 3.051 124.187 121.223 -0.145 0.000 2.380 330 L HA 0.326 4.667 4.340 0.001 0.000 0.273 330 L C 1.275 178.078 176.870 -0.112 0.000 1.138 330 L CA -0.483 54.272 54.840 -0.143 0.000 0.832 330 L CB -0.093 41.867 42.059 -0.166 0.000 1.124 330 L HN 0.697 nan 8.230 nan 0.000 0.454 331 N N 1.837 120.472 118.700 -0.109 0.000 2.678 331 N HA -0.230 4.511 4.740 0.001 0.000 0.250 331 N C 0.913 176.371 175.510 -0.087 0.000 1.136 331 N CA 1.317 54.314 53.050 -0.089 0.000 0.757 331 N CB -0.638 37.806 38.487 -0.071 0.000 1.135 331 N HN 1.108 nan 8.380 nan 0.000 0.565 332 G N -1.590 107.148 108.800 -0.104 0.000 2.155 332 G HA2 -0.370 3.591 3.960 0.001 0.000 0.257 332 G HA3 -0.370 3.591 3.960 0.001 0.000 0.257 332 G C 0.589 175.433 174.900 -0.094 0.000 0.983 332 G CA 1.170 46.206 45.100 -0.107 0.000 0.676 332 G HN 0.752 nan 8.290 nan 0.000 0.528 333 E N -1.312 118.837 120.200 -0.084 0.000 2.870 333 E HA 0.327 4.678 4.350 0.001 0.000 0.185 333 E C 1.402 177.956 176.600 -0.076 0.000 1.084 333 E CA -0.595 55.766 56.400 -0.066 0.000 1.246 333 E CB 0.079 29.755 29.700 -0.041 0.000 1.382 333 E HN 0.395 nan 8.360 nan 0.000 0.492 334 M N 2.404 121.968 119.600 -0.060 0.000 2.184 334 M HA 0.321 4.802 4.480 0.001 0.000 0.351 334 M C -0.750 175.489 176.300 -0.102 0.000 1.395 334 M CA -0.155 55.113 55.300 -0.053 0.000 1.117 334 M CB 0.666 33.275 32.600 0.014 0.000 1.708 334 M HN 0.240 nan 8.290 nan 0.000 0.468 335 A N 5.262 127.980 122.820 -0.170 0.000 2.327 335 A HA 0.702 5.022 4.320 0.001 0.000 0.283 335 A C -0.665 176.861 177.584 -0.097 0.000 1.127 335 A CA -0.585 51.300 52.037 -0.253 0.000 0.810 335 A CB 0.669 19.284 19.000 -0.642 0.000 1.066 335 A HN 0.886 nan 8.150 nan 0.000 0.492 336 V N -0.506 119.407 119.914 -0.002 0.000 3.114 336 V HA 0.900 5.020 4.120 0.001 0.000 0.308 336 V C -0.053 176.188 176.094 0.245 0.000 1.168 336 V CA -0.126 62.252 62.300 0.131 0.000 1.015 336 V CB 1.286 33.196 31.823 0.146 0.000 1.050 336 V HN 1.222 nan 8.190 nan 0.000 0.433 337 T N -0.575 114.093 114.554 0.190 0.000 2.910 337 T HA 0.498 4.849 4.350 0.001 0.000 0.279 337 T C 0.952 175.489 174.700 -0.273 0.000 0.989 337 T CA 0.127 62.304 62.100 0.129 0.000 0.968 337 T CB 1.751 70.662 68.868 0.071 0.000 1.135 337 T HN 0.998 nan 8.240 nan 0.000 0.562 338 R N 0.146 120.179 120.500 -0.778 0.000 2.082 338 R HA -0.046 4.295 4.340 0.001 0.000 0.234 338 R C 2.513 178.543 176.300 -0.449 0.000 1.136 338 R CA 2.056 57.458 56.100 -1.163 0.000 0.935 338 R CB -1.291 28.490 30.300 -0.864 0.000 0.842 338 R HN 0.831 nan 8.270 nan 0.000 0.430 339 G N -0.285 108.376 108.800 -0.232 0.000 2.471 339 G HA2 -0.238 3.723 3.960 0.001 0.000 0.219 339 G HA3 -0.238 3.723 3.960 0.001 0.000 0.219 339 G C 1.208 176.100 174.900 -0.014 0.000 1.125 339 G CA 0.417 45.460 45.100 -0.096 0.000 0.775 339 G HN 0.436 nan 8.290 nan 0.000 0.548 340 Q N -0.901 118.908 119.800 0.015 0.000 2.046 340 Q HA 0.019 4.359 4.340 0.001 0.000 0.200 340 Q C 2.446 178.611 176.000 0.275 0.000 0.975 340 Q CA 0.866 56.748 55.803 0.132 0.000 0.836 340 Q CB -0.229 28.606 28.738 0.161 0.000 0.896 340 Q HN 0.396 nan 8.270 nan 0.000 0.428 341 L N 1.306 122.639 121.223 0.184 0.000 2.093 341 L HA -0.169 4.172 4.340 0.001 0.000 0.208 341 L C 2.178 179.134 176.870 0.143 0.000 1.085 341 L CA 1.827 56.747 54.840 0.132 0.000 0.755 341 L CB -0.442 41.603 42.059 -0.022 0.000 0.904 341 L HN 0.045 nan 8.230 nan 0.000 0.435 342 K N -0.595 119.829 120.400 0.040 0.000 2.002 342 K HA -0.177 4.143 4.320 0.001 0.000 0.209 342 K C 1.724 178.380 176.600 0.092 0.000 1.048 342 K CA 1.830 58.135 56.287 0.031 0.000 0.930 342 K CB -0.111 32.365 32.500 -0.039 0.000 0.714 342 K HN 0.374 nan 8.250 nan 0.000 0.438 343 N N -0.042 118.717 118.700 0.097 0.000 2.459 343 N HA -0.058 4.683 4.740 0.001 0.000 0.181 343 N C 1.327 176.932 175.510 0.159 0.000 1.046 343 N CA 1.086 54.195 53.050 0.099 0.000 0.904 343 N CB 0.026 38.551 38.487 0.063 0.000 0.964 343 N HN 0.357 nan 8.380 nan 0.000 0.444 344 G N -0.394 108.571 108.800 0.275 0.000 3.210 344 G HA2 0.313 4.274 3.960 0.001 0.000 0.220 344 G HA3 0.313 4.274 3.960 0.001 0.000 0.220 344 G C 0.955 176.152 174.900 0.496 0.000 1.200 344 G CA 0.331 45.648 45.100 0.363 0.000 0.834 344 G HN 0.399 nan 8.290 nan 0.000 0.524 345 G N -0.635 108.375 108.800 0.350 0.000 2.184 345 G HA2 -0.240 3.721 3.960 0.001 0.000 0.206 345 G HA3 -0.240 3.721 3.960 0.001 0.000 0.206 345 G C 0.975 176.028 174.900 0.255 0.000 0.995 345 G CA 0.232 45.540 45.100 0.348 0.000 0.651 345 G HN 0.390 nan 8.290 nan 0.000 0.511 346 L N 0.404 121.743 121.223 0.194 0.000 2.556 346 L HA 0.425 4.766 4.340 0.001 0.000 0.226 346 L C 2.197 179.102 176.870 0.059 0.000 1.089 346 L CA 0.708 55.622 54.840 0.123 0.000 0.864 346 L CB -0.204 41.910 42.059 0.092 0.000 1.067 346 L HN 0.824 nan 8.230 nan 0.000 0.477 347 G N 0.713 109.544 108.800 0.051 0.000 2.614 347 G HA2 -0.416 3.545 3.960 0.001 0.000 0.303 347 G HA3 -0.416 3.545 3.960 0.001 0.000 0.303 347 G C 0.825 175.719 174.900 -0.011 0.000 1.270 347 G CA 0.305 45.410 45.100 0.008 0.000 0.988 347 G HN 0.025 nan 8.290 nan 0.000 0.551 348 V N 0.590 120.488 119.914 -0.027 0.000 3.140 348 V HA -0.054 4.066 4.120 0.001 0.000 0.269 348 V C 2.826 178.910 176.094 -0.017 0.000 1.149 348 V CA 2.467 64.750 62.300 -0.028 0.000 1.162 348 V CB -0.304 31.499 31.823 -0.034 0.000 0.756 348 V HN 0.731 nan 8.190 nan 0.000 0.523 349 V N -0.781 119.131 119.914 -0.004 0.000 2.809 349 V HA -0.140 3.981 4.120 0.001 0.000 0.256 349 V C 2.505 178.614 176.094 0.024 0.000 1.080 349 V CA 1.921 64.229 62.300 0.013 0.000 1.102 349 V CB -0.023 31.826 31.823 0.043 0.000 0.705 349 V HN 0.674 nan 8.190 nan 0.000 0.475 350 S N 0.362 116.072 115.700 0.017 0.000 2.371 350 S HA -0.193 4.278 4.470 0.001 0.000 0.224 350 S C 1.640 176.279 174.600 0.065 0.000 1.029 350 S CA 1.849 60.070 58.200 0.035 0.000 0.978 350 S CB -0.260 62.898 63.200 -0.070 0.000 0.833 350 S HN 0.694 nan 8.310 nan 0.000 0.466 351 D N 1.586 121.979 120.400 -0.012 0.000 2.144 351 D HA 0.025 4.665 4.640 0.001 0.000 0.199 351 D C 2.143 178.463 176.300 0.034 0.000 0.984 351 D CA 1.168 55.167 54.000 -0.002 0.000 0.834 351 D CB -0.414 40.369 40.800 -0.029 0.000 0.955 351 D HN 0.455 nan 8.370 nan 0.000 0.465 352 A N 0.568 123.398 122.820 0.017 0.000 1.845 352 A HA -0.164 4.157 4.320 0.001 0.000 0.215 352 A C 2.250 179.827 177.584 -0.012 0.000 1.195 352 A CA 1.156 53.189 52.037 -0.007 0.000 0.616 352 A CB -0.869 18.122 19.000 -0.015 0.000 0.832 352 A HN 0.182 nan 8.150 nan 0.000 0.443 353 I N -1.948 118.631 120.570 0.016 0.000 2.179 353 I HA -0.236 3.935 4.170 0.001 0.000 0.242 353 I C 2.320 178.391 176.117 -0.076 0.000 1.088 353 I CA 1.340 62.619 61.300 -0.034 0.000 1.357 353 I CB -0.407 37.580 38.000 -0.022 0.000 1.051 353 I HN 0.286 nan 8.210 nan 0.000 0.409 354 F N 1.290 121.142 119.950 -0.164 0.000 2.095 354 F HA -0.263 4.265 4.527 0.001 0.000 0.298 354 F C 2.309 177.916 175.800 -0.321 0.000 1.104 354 F CA 1.665 59.517 58.000 -0.247 0.000 1.232 354 F CB -0.679 38.224 39.000 -0.162 0.000 0.987 354 F HN 0.117 nan 8.300 nan 0.000 0.475 355 D N -0.203 120.182 120.400 -0.027 0.000 2.178 355 D HA -0.149 4.492 4.640 0.001 0.000 0.201 355 D C 2.260 178.469 176.300 -0.153 0.000 0.980 355 D CA 0.797 54.743 54.000 -0.090 0.000 0.842 355 D CB -0.500 40.273 40.800 -0.044 0.000 0.948 355 D HN 0.180 nan 8.370 nan 0.000 0.472 356 L N 0.902 122.026 121.223 -0.166 0.000 1.988 356 L HA 0.047 4.388 4.340 0.001 0.000 0.207 356 L C 2.332 179.057 176.870 -0.242 0.000 1.071 356 L CA 2.154 56.878 54.840 -0.193 0.000 0.744 356 L CB -1.142 40.808 42.059 -0.182 0.000 0.893 356 L HN 0.074 nan 8.230 nan 0.000 0.433 357 G N -0.304 108.313 108.800 -0.305 0.000 2.547 357 G HA2 -0.376 3.584 3.960 0.001 0.000 0.221 357 G HA3 -0.376 3.584 3.960 0.001 0.000 0.221 357 G C 1.537 176.267 174.900 -0.283 0.000 1.140 357 G CA 1.577 46.492 45.100 -0.309 0.000 0.760 357 G HN 0.467 nan 8.290 nan 0.000 0.583 358 M N 0.434 119.745 119.600 -0.483 0.000 2.117 358 M HA -0.056 4.424 4.480 0.001 0.000 0.262 358 M C 2.839 179.121 176.300 -0.030 0.000 1.065 358 M CA 1.597 56.750 55.300 -0.246 0.000 1.114 358 M CB -0.385 32.071 32.600 -0.240 0.000 1.361 358 M HN 0.343 nan 8.290 nan 0.000 0.408 359 S N 0.877 116.532 115.700 -0.075 0.000 2.383 359 S HA -0.030 4.441 4.470 0.001 0.000 0.227 359 S C 1.710 176.313 174.600 0.005 0.000 1.026 359 S CA 0.899 59.095 58.200 -0.007 0.000 0.981 359 S CB -0.239 62.915 63.200 -0.077 0.000 0.818 359 S HN 0.436 nan 8.310 nan 0.000 0.472 360 L N 1.374 122.515 121.223 -0.136 0.000 2.622 360 L HA 0.051 4.391 4.340 0.001 0.000 0.233 360 L C 2.339 179.296 176.870 0.146 0.000 1.156 360 L CA 0.200 54.944 54.840 -0.159 0.000 0.866 360 L CB -0.418 41.519 42.059 -0.204 0.000 0.980 360 L HN 0.294 nan 8.230 nan 0.000 0.448 361 S N -0.304 115.513 115.700 0.194 0.000 2.356 361 S HA -0.167 4.304 4.470 0.001 0.000 0.223 361 S C 2.186 176.957 174.600 0.285 0.000 1.032 361 S CA 1.742 60.092 58.200 0.250 0.000 1.005 361 S CB -0.056 63.288 63.200 0.240 0.000 0.867 361 S HN 0.441 nan 8.310 nan 0.000 0.449 362 S N 0.965 116.867 115.700 0.335 0.000 2.423 362 S HA 0.068 4.539 4.470 0.001 0.000 0.231 362 S C 1.391 176.205 174.600 0.355 0.000 1.014 362 S CA 0.817 59.196 58.200 0.298 0.000 0.965 362 S CB -0.409 62.924 63.200 0.222 0.000 0.785 362 S HN 0.547 nan 8.310 nan 0.000 0.495 363 F N 1.851 121.910 119.950 0.181 0.000 2.604 363 F HA 0.097 4.625 4.527 0.001 0.000 0.298 363 F C 0.800 176.797 175.800 0.329 0.000 1.131 363 F CA -0.119 58.055 58.000 0.290 0.000 1.457 363 F CB -0.517 38.554 39.000 0.119 0.000 1.095 363 F HN 0.060 nan 8.300 nan 0.000 0.574 364 N N 1.963 120.926 118.700 0.439 0.000 2.707 364 N HA -0.209 4.531 4.740 0.001 0.000 0.253 364 N C -0.115 175.641 175.510 0.410 0.000 0.998 364 N CA 0.467 53.730 53.050 0.355 0.000 0.751 364 N CB -1.456 37.189 38.487 0.263 0.000 0.920 364 N HN 0.323 nan 8.380 nan 0.000 0.539 365 L N -0.041 121.427 121.223 0.408 0.000 2.472 365 L HA -0.025 4.316 4.340 0.001 0.000 0.273 365 L C 1.214 178.284 176.870 0.333 0.000 1.254 365 L CA 0.510 55.593 54.840 0.405 0.000 0.823 365 L CB 0.176 42.406 42.059 0.286 0.000 1.096 365 L HN 0.321 nan 8.230 nan 0.000 0.521 366 D N -2.133 118.464 120.400 0.327 0.000 2.614 366 D HA 0.165 4.805 4.640 0.001 0.000 0.264 366 D C 0.085 176.506 176.300 0.202 0.000 1.092 366 D CA -0.613 53.545 54.000 0.265 0.000 1.071 366 D CB 0.688 41.675 40.800 0.312 0.000 1.443 366 D HN 0.320 nan 8.370 nan 0.000 0.528 367 D N -0.244 120.264 120.400 0.179 0.000 2.116 367 D HA -0.145 4.496 4.640 0.001 0.000 0.193 367 D C 1.728 178.097 176.300 0.114 0.000 0.998 367 D CA 2.018 56.139 54.000 0.203 0.000 0.836 367 D CB -0.643 40.260 40.800 0.172 0.000 0.951 367 D HN 0.516 nan 8.370 nan 0.000 0.449 368 T N 1.259 115.830 114.554 0.029 0.000 2.720 368 T HA -0.155 4.196 4.350 0.001 0.000 0.268 368 T C 1.818 176.358 174.700 -0.266 0.000 1.037 368 T CA 1.373 63.355 62.100 -0.196 0.000 1.144 368 T CB -0.188 68.365 68.868 -0.524 0.000 0.864 368 T HN 0.330 nan 8.240 nan 0.000 0.444 369 E N 0.344 120.519 120.200 -0.042 0.000 2.072 369 E HA -0.059 4.292 4.350 0.001 0.000 0.191 369 E C 2.286 178.797 176.600 -0.147 0.000 0.985 369 E CA 0.869 57.320 56.400 0.084 0.000 0.801 369 E CB -0.154 29.848 29.700 0.504 0.000 0.750 369 E HN 0.256 nan 8.360 nan 0.000 0.452 370 V N 1.104 120.945 119.914 -0.122 0.000 2.809 370 V HA -0.150 3.970 4.120 0.001 0.000 0.256 370 V C 2.107 177.845 176.094 -0.595 0.000 1.080 370 V CA 1.512 63.644 62.300 -0.280 0.000 1.102 370 V CB -0.369 31.338 31.823 -0.193 0.000 0.705 370 V HN 0.297 nan 8.190 nan 0.000 0.475 371 A N -0.181 122.301 122.820 -0.563 0.000 1.898 371 A HA -0.002 4.318 4.320 0.001 0.000 0.214 371 A C 2.155 179.478 177.584 -0.435 0.000 1.183 371 A CA 1.160 52.843 52.037 -0.591 0.000 0.622 371 A CB -0.321 18.553 19.000 -0.211 0.000 0.824 371 A HN 0.464 nan 8.150 nan 0.000 0.444 372 L N -0.969 119.942 121.223 -0.520 0.000 2.027 372 L HA -0.128 4.212 4.340 0.001 0.000 0.206 372 L C 2.447 178.919 176.870 -0.663 0.000 1.074 372 L CA 0.743 55.208 54.840 -0.626 0.000 0.745 372 L CB -0.510 40.925 42.059 -1.040 0.000 0.898 372 L HN 0.359 nan 8.230 nan 0.000 0.433 373 L N -0.026 120.756 121.223 -0.735 0.000 2.021 373 L HA -0.305 4.036 4.340 0.001 0.000 0.215 373 L C 2.594 179.298 176.870 -0.277 0.000 1.074 373 L CA 1.919 56.558 54.840 -0.335 0.000 0.760 373 L CB -0.734 41.211 42.059 -0.191 0.000 0.889 373 L HN 0.327 nan 8.230 nan 0.000 0.433 374 Q N -1.472 118.105 119.800 -0.372 0.000 2.170 374 Q HA -0.135 4.205 4.340 0.001 0.000 0.203 374 Q C 2.186 178.076 176.000 -0.184 0.000 0.976 374 Q CA 1.434 57.037 55.803 -0.333 0.000 0.858 374 Q CB -0.299 28.050 28.738 -0.647 0.000 0.907 374 Q HN 0.660 nan 8.270 nan 0.000 0.433 375 A N 0.306 122.965 122.820 -0.267 0.000 1.969 375 A HA -0.090 4.230 4.320 0.001 0.000 0.218 375 A C 2.273 179.582 177.584 -0.459 0.000 1.169 375 A CA 0.957 52.678 52.037 -0.527 0.000 0.635 375 A CB -0.370 17.846 19.000 -1.307 0.000 0.810 375 A HN 0.195 nan 8.150 nan 0.000 0.445 376 V N -0.075 119.672 119.914 -0.277 0.000 2.453 376 V HA -0.196 3.925 4.120 0.001 0.000 0.247 376 V C 2.477 178.539 176.094 -0.055 0.000 1.048 376 V CA 1.685 63.943 62.300 -0.070 0.000 1.049 376 V CB -0.659 31.202 31.823 0.062 0.000 0.672 376 V HN 0.560 nan 8.190 nan 0.000 0.457 377 L N -0.703 120.467 121.223 -0.088 0.000 2.141 377 L HA -0.150 4.191 4.340 0.001 0.000 0.209 377 L C 2.374 179.215 176.870 -0.048 0.000 1.094 377 L CA 0.990 55.791 54.840 -0.066 0.000 0.763 377 L CB -0.458 41.547 42.059 -0.091 0.000 0.908 377 L HN 0.350 nan 8.230 nan 0.000 0.437 378 L N -0.445 120.738 121.223 -0.068 0.000 2.005 378 L HA -0.101 4.240 4.340 0.001 0.000 0.207 378 L C 1.815 178.691 176.870 0.010 0.000 1.072 378 L CA 1.754 56.565 54.840 -0.047 0.000 0.744 378 L CB -0.370 41.624 42.059 -0.108 0.000 0.895 378 L HN 0.153 nan 8.230 nan 0.000 0.433 379 M N 0.768 120.379 119.600 0.020 0.000 3.168 379 M HA 0.118 4.599 4.480 0.001 0.000 0.202 379 M C 0.352 176.693 176.300 0.067 0.000 1.310 379 M CA 0.246 55.601 55.300 0.092 0.000 1.302 379 M CB -1.738 30.967 32.600 0.176 0.000 1.484 379 M HN 0.153 nan 8.290 nan 0.000 0.434 380 S N 1.035 116.761 115.700 0.043 0.000 2.701 380 S HA 0.087 4.558 4.470 0.001 0.000 0.317 380 S C 1.367 175.985 174.600 0.030 0.000 1.149 380 S CA -0.327 57.893 58.200 0.032 0.000 1.052 380 S CB 0.080 63.292 63.200 0.020 0.000 1.257 380 S HN 0.625 nan 8.310 nan 0.000 0.532 381 S N 1.398 117.114 115.700 0.026 0.000 2.595 381 S HA -0.114 4.357 4.470 0.001 0.000 0.235 381 S C 1.068 175.673 174.600 0.008 0.000 0.974 381 S CA 0.520 58.727 58.200 0.011 0.000 0.942 381 S CB -0.242 62.958 63.200 -0.000 0.000 0.766 381 S HN 0.812 nan 8.310 nan 0.000 0.536 382 D N 0.199 120.606 120.400 0.013 0.000 2.349 382 D HA 0.003 4.644 4.640 0.001 0.000 0.214 382 D C 0.109 176.416 176.300 0.012 0.000 1.063 382 D CA -0.409 53.597 54.000 0.010 0.000 0.847 382 D CB -0.091 40.715 40.800 0.011 0.000 0.933 382 D HN 0.150 nan 8.370 nan 0.000 0.513 383 R N 1.926 122.435 120.500 0.015 0.000 2.522 383 R HA 0.211 4.552 4.340 0.001 0.000 0.284 383 R C -2.309 173.999 176.300 0.013 0.000 1.032 383 R CA -1.510 54.600 56.100 0.018 0.000 1.049 383 R CB -0.610 29.704 30.300 0.023 0.000 0.956 383 R HN 0.096 nan 8.270 nan 0.000 0.422 384 P HA 0.038 nan 4.420 nan 0.000 0.264 384 P C 0.743 178.048 177.300 0.008 0.000 1.193 384 P CA 0.840 63.946 63.100 0.011 0.000 0.763 384 P CB 0.608 32.316 31.700 0.015 0.000 0.810 385 G N 2.195 110.997 108.800 0.003 0.000 2.217 385 G HA2 -0.243 3.718 3.960 0.001 0.000 0.246 385 G HA3 -0.243 3.718 3.960 0.001 0.000 0.246 385 G C 0.157 175.054 174.900 -0.005 0.000 0.990 385 G CA -0.464 44.636 45.100 -0.000 0.000 0.627 385 G HN 0.470 nan 8.290 nan 0.000 0.522 386 L N 0.656 121.876 121.223 -0.004 0.000 2.573 386 L HA 0.271 4.612 4.340 0.001 0.000 0.290 386 L C 1.911 178.771 176.870 -0.018 0.000 1.247 386 L CA 0.702 55.536 54.840 -0.011 0.000 0.876 386 L CB 0.606 42.659 42.059 -0.009 0.000 1.123 386 L HN 0.394 nan 8.230 nan 0.000 0.505 387 A N 2.399 125.204 122.820 -0.025 0.000 1.919 387 A HA -0.008 4.313 4.320 0.001 0.000 0.211 387 A C 1.033 178.595 177.584 -0.036 0.000 1.310 387 A CA 0.216 52.236 52.037 -0.028 0.000 0.651 387 A CB -0.299 18.683 19.000 -0.029 0.000 0.996 387 A HN 0.713 nan 8.150 nan 0.000 0.479 388 C N 1.731 121.002 119.300 -0.049 0.000 2.518 388 C HA 0.379 4.839 4.460 0.001 0.000 0.456 388 C C 1.814 176.757 174.990 -0.079 0.000 1.016 388 C CA -0.388 58.590 59.018 -0.066 0.000 1.210 388 C CB -1.738 25.953 27.740 -0.081 0.000 1.542 388 C HN 0.394 nan 8.230 nan 0.000 0.545 389 V N 2.466 122.345 119.914 -0.059 0.000 2.488 389 V HA -0.075 4.046 4.120 0.001 0.000 0.246 389 V C 2.525 178.578 176.094 -0.068 0.000 1.046 389 V CA 2.493 64.761 62.300 -0.053 0.000 1.053 389 V CB -0.710 31.094 31.823 -0.031 0.000 0.679 389 V HN 0.896 nan 8.190 nan 0.000 0.458 390 E N 0.634 120.791 120.200 -0.071 0.000 2.015 390 E HA -0.267 4.084 4.350 0.001 0.000 0.191 390 E C 2.195 178.717 176.600 -0.131 0.000 0.991 390 E CA 1.472 57.829 56.400 -0.072 0.000 0.802 390 E CB -0.672 28.997 29.700 -0.051 0.000 0.759 390 E HN 0.553 nan 8.360 nan 0.000 0.447 391 R N -0.232 120.154 120.500 -0.189 0.000 2.303 391 R HA 0.004 4.345 4.340 0.001 0.000 0.225 391 R C 2.015 177.890 176.300 -0.708 0.000 1.114 391 R CA 1.158 57.033 56.100 -0.375 0.000 1.007 391 R CB -0.554 29.549 30.300 -0.329 0.000 0.861 391 R HN 0.559 nan 8.270 nan 0.000 0.471 392 I N -0.860 119.477 120.570 -0.388 0.000 2.628 392 I HA -0.083 4.088 4.170 0.001 0.000 0.255 392 I C 1.807 177.864 176.117 -0.099 0.000 1.119 392 I CA 0.667 61.796 61.300 -0.285 0.000 1.448 392 I CB -0.128 37.804 38.000 -0.114 0.000 1.133 392 I HN 0.209 nan 8.210 nan 0.000 0.438 393 E N 1.460 121.623 120.200 -0.061 0.000 2.077 393 E HA -0.257 4.093 4.350 0.001 0.000 0.193 393 E C 2.502 179.130 176.600 0.048 0.000 0.989 393 E CA 1.827 58.236 56.400 0.014 0.000 0.800 393 E CB -0.140 29.564 29.700 0.007 0.000 0.746 393 E HN 0.435 nan 8.360 nan 0.000 0.452 394 K N 1.008 121.410 120.400 0.003 0.000 2.074 394 K HA -0.201 4.119 4.320 0.001 0.000 0.209 394 K C 1.743 178.480 176.600 0.229 0.000 1.048 394 K CA 1.894 58.228 56.287 0.079 0.000 0.926 394 K CB -1.470 31.061 32.500 0.053 0.000 0.713 394 K HN 0.382 nan 8.250 nan 0.000 0.444 395 Y N -0.118 120.225 120.300 0.072 0.000 2.263 395 Y HA -0.174 4.377 4.550 0.001 0.000 0.292 395 Y C 2.997 179.044 175.900 0.246 0.000 1.130 395 Y CA 0.935 59.101 58.100 0.110 0.000 1.179 395 Y CB 0.114 38.682 38.460 0.181 0.000 0.998 395 Y HN 0.437 nan 8.280 nan 0.000 0.532 396 Q N 0.847 120.886 119.800 0.398 0.000 2.050 396 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 396 Q C 1.409 177.598 176.000 0.315 0.000 0.980 396 Q CA 1.827 57.853 55.803 0.371 0.000 0.840 396 Q CB 0.009 28.875 28.738 0.213 0.000 0.898 396 Q HN 0.398 nan 8.270 nan 0.000 0.424 397 D N -0.258 120.267 120.400 0.208 0.000 2.117 397 D HA -0.148 4.493 4.640 0.001 0.000 0.197 397 D C 1.927 178.290 176.300 0.104 0.000 0.987 397 D CA 1.365 55.455 54.000 0.151 0.000 0.829 397 D CB -0.394 40.468 40.800 0.104 0.000 0.961 397 D HN 0.208 nan 8.370 nan 0.000 0.460 398 S N -0.547 115.190 115.700 0.061 0.000 2.387 398 S HA -0.185 4.285 4.470 0.001 0.000 0.230 398 S C 1.966 176.467 174.600 -0.165 0.000 1.035 398 S CA 0.968 59.112 58.200 -0.094 0.000 1.014 398 S CB -0.417 62.675 63.200 -0.179 0.000 0.836 398 S HN 0.180 nan 8.310 nan 0.000 0.466 399 F N 1.043 121.023 119.950 0.051 0.000 2.098 399 F HA 0.158 4.685 4.527 0.001 0.000 0.294 399 F C 2.217 178.113 175.800 0.160 0.000 1.107 399 F CA 1.004 59.041 58.000 0.062 0.000 1.234 399 F CB -0.373 38.670 39.000 0.070 0.000 1.002 399 F HN 0.142 nan 8.300 nan 0.000 0.472 400 L N -0.424 121.056 121.223 0.428 0.000 2.129 400 L HA -0.272 4.068 4.340 0.001 0.000 0.212 400 L C 2.282 179.295 176.870 0.239 0.000 1.087 400 L CA 0.987 56.119 54.840 0.487 0.000 0.757 400 L CB -0.553 41.749 42.059 0.404 0.000 0.896 400 L HN 0.220 nan 8.230 nan 0.000 0.434 401 L N -0.781 120.466 121.223 0.040 0.000 2.034 401 L HA -0.099 4.242 4.340 0.001 0.000 0.203 401 L C 2.684 179.299 176.870 -0.425 0.000 1.074 401 L CA 1.608 56.298 54.840 -0.250 0.000 0.748 401 L CB -0.468 41.431 42.059 -0.268 0.000 0.905 401 L HN 0.147 nan 8.230 nan 0.000 0.439 402 A N -1.030 121.631 122.820 -0.265 0.000 2.024 402 A HA -0.290 4.030 4.320 0.001 0.000 0.220 402 A C 2.323 179.909 177.584 0.004 0.000 1.164 402 A CA 1.832 53.733 52.037 -0.226 0.000 0.643 402 A CB -1.092 17.793 19.000 -0.192 0.000 0.806 402 A HN 0.568 nan 8.150 nan 0.000 0.451 403 F N -0.031 119.882 119.950 -0.061 0.000 2.084 403 F HA -0.159 4.369 4.527 0.001 0.000 0.296 403 F C 2.449 178.207 175.800 -0.070 0.000 1.111 403 F CA 1.570 59.618 58.000 0.081 0.000 1.224 403 F CB -0.050 39.133 39.000 0.305 0.000 0.991 403 F HN 0.399 nan 8.300 nan 0.000 0.471 404 E N -0.253 119.650 120.200 -0.494 0.000 2.085 404 E HA -0.288 4.063 4.350 0.001 0.000 0.194 404 E C 1.903 178.369 176.600 -0.225 0.000 0.994 404 E CA 1.762 57.586 56.400 -0.960 0.000 0.801 404 E CB -0.364 28.652 29.700 -1.139 0.000 0.743 404 E HN 0.628 nan 8.360 nan 0.000 0.453 405 H N -1.637 117.319 119.070 -0.191 0.000 2.352 405 H HA -0.180 4.377 4.556 0.001 0.000 0.299 405 H C 2.017 177.349 175.328 0.006 0.000 1.097 405 H CA 1.238 57.233 56.048 -0.089 0.000 1.311 405 H CB -0.162 29.542 29.762 -0.097 0.000 1.377 405 H HN 0.284 nan 8.280 nan 0.000 0.504 406 Y N 1.408 121.749 120.300 0.068 0.000 2.274 406 Y HA -0.182 4.369 4.550 0.001 0.000 0.290 406 Y C 2.204 178.263 175.900 0.265 0.000 1.145 406 Y CA 1.060 59.223 58.100 0.105 0.000 1.203 406 Y CB -0.246 38.273 38.460 0.098 0.000 0.984 406 Y HN 0.124 nan 8.280 nan 0.000 0.533 407 I N -0.233 120.508 120.570 0.285 0.000 2.546 407 I HA -0.260 3.910 4.170 0.001 0.000 0.255 407 I C 1.708 177.877 176.117 0.087 0.000 1.163 407 I CA 0.678 62.135 61.300 0.262 0.000 1.457 407 I CB -0.350 37.848 38.000 0.330 0.000 1.092 407 I HN 0.278 nan 8.210 nan 0.000 0.434 408 N N 0.771 119.500 118.700 0.048 0.000 2.109 408 N HA -0.232 4.508 4.740 0.001 0.000 0.188 408 N C 1.855 177.356 175.510 -0.016 0.000 1.034 408 N CA 1.352 54.404 53.050 0.003 0.000 0.846 408 N CB -0.716 37.768 38.487 -0.004 0.000 1.010 408 N HN 0.345 nan 8.380 nan 0.000 0.425 409 Y N 2.076 122.319 120.300 -0.094 0.000 2.241 409 Y HA -0.158 4.393 4.550 0.001 0.000 0.286 409 Y C 2.097 177.883 175.900 -0.191 0.000 1.166 409 Y CA 1.643 59.687 58.100 -0.094 0.000 1.203 409 Y CB 0.062 38.510 38.460 -0.019 0.000 0.977 409 Y HN -0.045 nan 8.280 nan 0.000 0.529 410 R N 1.374 121.657 120.500 -0.362 0.000 2.173 410 R HA -0.009 4.332 4.340 0.001 0.000 0.208 410 R C 0.041 176.013 176.300 -0.546 0.000 1.035 410 R CA 0.817 56.598 56.100 -0.532 0.000 1.004 410 R CB -0.285 29.749 30.300 -0.442 0.000 0.917 410 R HN 0.443 nan 8.270 nan 0.000 0.462 411 K N 2.041 122.215 120.400 -0.378 0.000 5.269 411 K HA -0.201 4.120 4.320 0.001 0.000 0.389 411 K C -0.941 175.285 176.600 -0.622 0.000 0.851 411 K CA 0.892 56.962 56.287 -0.363 0.000 1.052 411 K CB -1.493 30.852 32.500 -0.258 0.000 1.961 411 K HN 0.311 nan 8.250 nan 0.000 0.344 412 H N 1.870 120.556 119.070 -0.640 0.000 2.547 412 H HA 0.131 4.687 4.556 0.001 0.000 0.362 412 H C 0.442 175.407 175.328 -0.606 0.000 1.181 412 H CA -0.330 55.271 56.048 -0.745 0.000 1.376 412 H CB 0.690 29.753 29.762 -1.166 0.000 1.488 412 H HN 0.436 nan 8.280 nan 0.000 0.583 413 H N 1.544 120.549 119.070 -0.108 0.000 2.508 413 H HA 0.258 4.815 4.556 0.001 0.000 0.224 413 H C -0.655 174.640 175.328 -0.055 0.000 1.723 413 H CA -0.163 55.835 56.048 -0.082 0.000 1.251 413 H CB -0.509 29.208 29.762 -0.075 0.000 1.627 413 H HN 0.138 nan 8.280 nan 0.000 0.543 414 V N 1.302 121.234 119.914 0.029 0.000 2.623 414 V HA 0.097 4.217 4.120 0.001 0.000 0.304 414 V C 0.645 176.769 176.094 0.050 0.000 1.054 414 V CA -0.912 61.415 62.300 0.046 0.000 0.882 414 V CB 2.362 34.258 31.823 0.121 0.000 1.002 414 V HN 0.462 nan 8.190 nan 0.000 0.424 415 T N 4.234 118.780 114.554 -0.013 0.000 2.916 415 T HA 0.200 4.550 4.350 0.001 0.000 0.303 415 T C 0.764 175.430 174.700 -0.057 0.000 1.025 415 T CA 0.573 62.591 62.100 -0.137 0.000 1.142 415 T CB -0.217 68.507 68.868 -0.240 0.000 0.947 415 T HN 0.918 nan 8.240 nan 0.000 0.544 416 H N 2.541 121.673 119.070 0.102 0.000 2.862 416 H HA -0.173 4.383 4.556 0.001 0.000 0.290 416 H C 0.754 176.163 175.328 0.134 0.000 1.211 416 H CA 0.861 56.973 56.048 0.107 0.000 1.140 416 H CB -2.214 27.581 29.762 0.054 0.000 1.341 416 H HN 0.722 nan 8.280 nan 0.000 0.392 417 F N 0.013 120.007 119.950 0.074 0.000 2.024 417 F HA -0.303 4.225 4.527 0.001 0.000 0.296 417 F C 2.608 178.481 175.800 0.122 0.000 1.137 417 F CA 2.749 60.757 58.000 0.014 0.000 1.200 417 F CB -0.453 38.541 39.000 -0.010 0.000 0.954 417 F HN 0.498 nan 8.300 nan 0.000 0.497 418 W N 1.753 123.121 121.300 0.114 0.000 2.304 418 W HA -0.230 4.430 4.660 0.001 0.000 0.315 418 W C -0.836 175.642 176.519 -0.068 0.000 1.233 418 W CA 1.891 59.215 57.345 -0.035 0.000 1.261 418 W CB -1.787 27.685 29.460 0.020 0.000 1.150 418 W HN 0.079 nan 8.180 nan 0.000 0.494 419 P HA -0.168 nan 4.420 nan 0.000 0.218 419 P C 1.222 178.411 177.300 -0.185 0.000 1.148 419 P CA 2.380 65.406 63.100 -0.125 0.000 0.822 419 P CB -0.274 31.428 31.700 0.004 0.000 0.784 420 K N -1.110 119.218 120.400 -0.120 0.000 2.103 420 K HA -0.035 4.285 4.320 0.001 0.000 0.204 420 K C 1.826 178.353 176.600 -0.120 0.000 1.052 420 K CA 0.798 57.042 56.287 -0.072 0.000 0.945 420 K CB -0.718 31.773 32.500 -0.015 0.000 0.722 420 K HN 0.055 nan 8.250 nan 0.000 0.443 421 L N 1.221 122.274 121.223 -0.284 0.000 2.291 421 L HA -0.045 4.295 4.340 0.001 0.000 0.214 421 L C 1.691 178.281 176.870 -0.466 0.000 1.120 421 L CA 1.265 55.883 54.840 -0.371 0.000 0.799 421 L CB -0.089 41.681 42.059 -0.483 0.000 0.925 421 L HN 0.128 nan 8.230 nan 0.000 0.446 422 L N -1.990 118.883 121.223 -0.583 0.000 2.270 422 L HA -0.071 4.269 4.340 0.001 0.000 0.210 422 L C 2.228 178.920 176.870 -0.297 0.000 1.104 422 L CA 0.534 55.060 54.840 -0.523 0.000 0.804 422 L CB -0.315 41.375 42.059 -0.615 0.000 0.937 422 L HN 0.246 nan 8.230 nan 0.000 0.450 423 M N -0.682 118.771 119.600 -0.244 0.000 2.476 423 M HA -0.108 4.372 4.480 0.001 0.000 0.262 423 M C 1.811 178.012 176.300 -0.165 0.000 1.079 423 M CA 1.038 56.239 55.300 -0.165 0.000 1.104 423 M CB -0.163 32.365 32.600 -0.120 0.000 1.409 423 M HN 0.095 nan 8.290 nan 0.000 0.467 424 K N 0.231 120.505 120.400 -0.211 0.000 2.098 424 K HA 0.037 4.358 4.320 0.001 0.000 0.203 424 K C 2.013 178.508 176.600 -0.175 0.000 1.051 424 K CA 0.823 56.978 56.287 -0.220 0.000 0.957 424 K CB -0.764 31.555 32.500 -0.302 0.000 0.738 424 K HN 0.175 nan 8.250 nan 0.000 0.447 425 V N 1.765 121.577 119.914 -0.170 0.000 2.278 425 V HA -0.293 3.827 4.120 0.001 0.000 0.251 425 V C 2.196 178.228 176.094 -0.104 0.000 1.062 425 V CA 2.365 64.590 62.300 -0.125 0.000 1.038 425 V CB -0.883 30.872 31.823 -0.114 0.000 0.646 425 V HN 0.360 nan 8.190 nan 0.000 0.447 426 T N -0.573 113.917 114.554 -0.107 0.000 2.746 426 T HA -0.190 4.160 4.350 0.001 0.000 0.267 426 T C 1.644 176.297 174.700 -0.077 0.000 1.039 426 T CA 1.659 63.710 62.100 -0.081 0.000 1.142 426 T CB -0.394 68.428 68.868 -0.078 0.000 0.866 426 T HN 0.535 nan 8.240 nan 0.000 0.444 427 D N 1.147 121.490 120.400 -0.095 0.000 2.144 427 D HA -0.008 4.633 4.640 0.001 0.000 0.199 427 D C 2.166 178.415 176.300 -0.085 0.000 0.984 427 D CA 0.718 54.664 54.000 -0.089 0.000 0.834 427 D CB -0.319 40.416 40.800 -0.108 0.000 0.955 427 D HN 0.324 nan 8.370 nan 0.000 0.465 428 L N 0.570 121.733 121.223 -0.099 0.000 2.083 428 L HA -0.120 4.221 4.340 0.001 0.000 0.209 428 L C 2.629 179.459 176.870 -0.066 0.000 1.083 428 L CA 0.973 55.757 54.840 -0.094 0.000 0.752 428 L CB -0.196 41.798 42.059 -0.109 0.000 0.899 428 L HN -0.057 nan 8.230 nan 0.000 0.433 429 R N -0.787 119.678 120.500 -0.057 0.000 2.115 429 R HA -0.107 4.234 4.340 0.001 0.000 0.230 429 R C 2.135 178.421 176.300 -0.023 0.000 1.111 429 R CA 1.017 57.096 56.100 -0.035 0.000 0.976 429 R CB -0.166 30.115 30.300 -0.032 0.000 0.870 429 R HN 0.312 nan 8.270 nan 0.000 0.445 430 M N -0.162 119.419 119.600 -0.032 0.000 2.349 430 M HA -0.045 4.436 4.480 0.001 0.000 0.266 430 M C 2.039 178.329 176.300 -0.016 0.000 1.076 430 M CA 1.081 56.367 55.300 -0.022 0.000 1.126 430 M CB -0.410 32.172 32.600 -0.031 0.000 1.392 430 M HN 0.043 nan 8.290 nan 0.000 0.440 431 I N 0.039 120.592 120.570 -0.027 0.000 2.286 431 I HA -0.096 4.075 4.170 0.001 0.000 0.245 431 I C 2.521 178.640 176.117 0.003 0.000 1.104 431 I CA 1.219 62.507 61.300 -0.021 0.000 1.397 431 I CB -0.891 37.080 38.000 -0.049 0.000 1.072 431 I HN 0.272 nan 8.210 nan 0.000 0.417 432 G N 0.208 109.005 108.800 -0.005 0.000 2.511 432 G HA2 -0.302 3.658 3.960 0.001 0.000 0.216 432 G HA3 -0.302 3.658 3.960 0.001 0.000 0.216 432 G C 1.841 176.782 174.900 0.069 0.000 1.218 432 G CA 0.950 46.064 45.100 0.023 0.000 0.788 432 G HN 0.490 nan 8.290 nan 0.000 0.560 433 A N -0.554 122.294 122.820 0.047 0.000 1.940 433 A HA -0.122 4.199 4.320 0.001 0.000 0.219 433 A C 2.544 180.156 177.584 0.046 0.000 1.176 433 A CA 1.885 53.951 52.037 0.049 0.000 0.631 433 A CB -1.095 17.922 19.000 0.028 0.000 0.814 433 A HN 0.457 nan 8.150 nan 0.000 0.446 434 C N -1.558 117.764 119.300 0.036 0.000 2.446 434 C HA -0.046 4.414 4.460 0.001 0.000 0.279 434 C C 2.551 177.561 174.990 0.034 0.000 1.366 434 C CA 0.962 59.991 59.018 0.020 0.000 1.763 434 C CB -1.436 26.308 27.740 0.007 0.000 1.929 434 C HN 0.764 nan 8.230 nan 0.000 0.509 435 H N 0.563 119.608 119.070 -0.042 0.000 2.363 435 H HA -0.055 4.501 4.556 0.001 0.000 0.301 435 H C 2.264 177.571 175.328 -0.035 0.000 1.074 435 H CA 1.699 57.708 56.048 -0.066 0.000 1.354 435 H CB -0.196 29.476 29.762 -0.150 0.000 1.397 435 H HN 0.430 nan 8.280 nan 0.000 0.516 436 A N 0.446 123.271 122.820 0.008 0.000 1.903 436 A HA -0.242 4.078 4.320 0.001 0.000 0.219 436 A C 2.791 180.402 177.584 0.044 0.000 1.191 436 A CA 2.333 54.383 52.037 0.021 0.000 0.638 436 A CB -1.226 17.829 19.000 0.092 0.000 0.823 436 A HN 0.521 nan 8.150 nan 0.000 0.451 437 S N -1.237 114.483 115.700 0.032 0.000 2.382 437 S HA -0.152 4.318 4.470 0.001 0.000 0.228 437 S C 2.143 176.766 174.600 0.039 0.000 1.027 437 S CA 1.115 59.350 58.200 0.058 0.000 0.991 437 S CB -0.353 62.858 63.200 0.019 0.000 0.823 437 S HN 0.509 nan 8.310 nan 0.000 0.469 438 R N -0.001 120.458 120.500 -0.069 0.000 2.189 438 R HA 0.034 4.374 4.340 0.001 0.000 0.223 438 R C 1.778 178.081 176.300 0.004 0.000 1.092 438 R CA 0.660 56.709 56.100 -0.085 0.000 0.989 438 R CB -1.150 29.092 30.300 -0.097 0.000 0.876 438 R HN 0.563 nan 8.270 nan 0.000 0.457 439 F N 1.195 121.010 119.950 -0.225 0.000 2.234 439 F HA -0.063 4.464 4.527 0.001 0.000 0.299 439 F C 1.886 177.706 175.800 0.033 0.000 1.087 439 F CA 0.915 58.829 58.000 -0.144 0.000 1.340 439 F CB -0.119 38.733 39.000 -0.247 0.000 1.031 439 F HN -0.134 nan 8.300 nan 0.000 0.500 440 L N -0.776 120.487 121.223 0.066 0.000 1.961 440 L HA -0.251 4.089 4.340 0.001 0.000 0.209 440 L C 2.461 179.318 176.870 -0.022 0.000 1.075 440 L CA 1.682 56.517 54.840 -0.007 0.000 0.749 440 L CB -1.417 40.696 42.059 0.090 0.000 0.890 440 L HN 0.042 nan 8.230 nan 0.000 0.433 441 H N -0.685 118.343 119.070 -0.071 0.000 2.472 441 H HA -0.217 4.340 4.556 0.001 0.000 0.296 441 H C 2.181 177.463 175.328 -0.076 0.000 1.120 441 H CA 1.647 57.658 56.048 -0.061 0.000 1.250 441 H CB -0.313 29.431 29.762 -0.029 0.000 1.366 441 H HN 0.316 nan 8.280 nan 0.000 0.524 442 M N -0.525 119.097 119.600 0.036 0.000 2.248 442 M HA -0.084 4.396 4.480 0.001 0.000 0.265 442 M C 2.122 178.405 176.300 -0.030 0.000 1.079 442 M CA 1.009 56.327 55.300 0.031 0.000 1.150 442 M CB 0.042 32.742 32.600 0.168 0.000 1.366 442 M HN 0.099 nan 8.290 nan 0.000 0.433 443 K N 0.363 120.618 120.400 -0.242 0.000 1.987 443 K HA -0.204 4.116 4.320 0.001 0.000 0.216 443 K C 1.925 178.339 176.600 -0.310 0.000 1.051 443 K CA 2.152 58.176 56.287 -0.439 0.000 0.942 443 K CB -0.615 31.608 32.500 -0.460 0.000 0.722 443 K HN 0.338 nan 8.250 nan 0.000 0.444 444 V N -0.963 118.820 119.914 -0.218 0.000 2.255 444 V HA -0.259 3.862 4.120 0.001 0.000 0.247 444 V C 2.329 178.338 176.094 -0.141 0.000 1.051 444 V CA 2.605 64.801 62.300 -0.173 0.000 1.018 444 V CB -1.404 30.324 31.823 -0.159 0.000 0.641 444 V HN 0.489 nan 8.190 nan 0.000 0.445 445 E N -0.040 120.092 120.200 -0.114 0.000 2.001 445 E HA -0.115 4.236 4.350 0.001 0.000 0.193 445 E C 1.476 178.003 176.600 -0.121 0.000 0.994 445 E CA 1.432 57.774 56.400 -0.096 0.000 0.815 445 E CB -1.251 28.411 29.700 -0.065 0.000 0.770 445 E HN 0.888 nan 8.360 nan 0.000 0.453 446 C N 1.614 120.818 119.300 -0.160 0.000 2.705 446 C HA 0.402 4.863 4.460 0.001 0.000 0.382 446 C C -1.316 173.621 174.990 -0.089 0.000 1.322 446 C CA -0.791 58.112 59.018 -0.192 0.000 2.290 446 C CB 0.613 28.038 27.740 -0.525 0.000 2.650 446 C HN 0.623 nan 8.230 nan 0.000 0.695 447 P HA 0.161 nan 4.420 nan 0.000 0.281 447 P C 0.157 177.375 177.300 -0.136 0.000 1.274 447 P CA 0.845 63.931 63.100 -0.024 0.000 0.794 447 P CB 0.400 32.132 31.700 0.054 0.000 1.201 448 T N -3.837 110.638 114.554 -0.131 0.000 3.044 448 T HA 0.345 4.696 4.350 0.001 0.000 0.260 448 T C 1.457 176.151 174.700 -0.010 0.000 1.019 448 T CA 0.747 62.697 62.100 -0.251 0.000 0.921 448 T CB -0.449 68.299 68.868 -0.200 0.000 1.053 448 T HN 0.401 nan 8.240 nan 0.000 0.533 449 E N 0.760 121.037 120.200 0.128 0.000 2.307 449 E HA 0.401 4.751 4.350 0.001 0.000 0.195 449 E C 1.674 178.463 176.600 0.316 0.000 0.975 449 E CA -0.053 56.457 56.400 0.183 0.000 0.878 449 E CB -0.382 29.387 29.700 0.116 0.000 0.845 449 E HN 0.588 nan 8.360 nan 0.000 0.488 450 L N 0.581 122.088 121.223 0.473 0.000 2.718 450 L HA 0.309 4.649 4.340 0.001 0.000 0.242 450 L C -0.430 176.773 176.870 0.555 0.000 1.203 450 L CA -0.186 54.939 54.840 0.475 0.000 1.011 450 L CB -0.324 42.016 42.059 0.468 0.000 1.250 450 L HN 0.154 nan 8.230 nan 0.000 0.437 451 F N 0.393 120.546 119.950 0.338 0.000 2.310 451 F HA 0.419 4.947 4.527 0.001 0.000 0.365 451 F C -1.865 174.175 175.800 0.400 0.000 1.080 451 F CA -3.365 54.919 58.000 0.474 0.000 1.187 451 F CB 0.135 39.373 39.000 0.398 0.000 1.465 451 F HN -0.135 nan 8.300 nan 0.000 0.496 452 P HA -0.125 nan 4.420 nan 0.000 0.268 452 P C -1.929 175.579 177.300 0.347 0.000 1.171 452 P CA -0.394 62.896 63.100 0.317 0.000 0.761 452 P CB 0.399 32.238 31.700 0.231 0.000 0.786 453 P HA -0.155 nan 4.420 nan 0.000 0.214 453 P C 1.452 178.849 177.300 0.161 0.000 1.162 453 P CA 0.807 64.014 63.100 0.177 0.000 0.879 453 P CB -0.181 31.590 31.700 0.119 0.000 0.786 454 L N -1.100 120.210 121.223 0.146 0.000 1.970 454 L HA -0.174 4.166 4.340 0.001 0.000 0.212 454 L C 2.259 179.213 176.870 0.140 0.000 1.071 454 L CA 1.841 56.742 54.840 0.102 0.000 0.751 454 L CB -1.704 40.405 42.059 0.084 0.000 0.889 454 L HN -0.130 nan 8.230 nan 0.000 0.432 455 F N -0.103 119.884 119.950 0.063 0.000 2.085 455 F HA -0.318 4.210 4.527 0.001 0.000 0.299 455 F C 2.127 178.032 175.800 0.175 0.000 1.096 455 F CA 2.139 60.219 58.000 0.133 0.000 1.227 455 F CB -0.750 38.375 39.000 0.209 0.000 0.983 455 F HN 0.129 nan 8.300 nan 0.000 0.482 456 L N -0.203 121.102 121.223 0.136 0.000 2.027 456 L HA -0.125 4.216 4.340 0.001 0.000 0.206 456 L C 2.892 179.757 176.870 -0.007 0.000 1.074 456 L CA 1.650 56.545 54.840 0.091 0.000 0.745 456 L CB -1.599 40.605 42.059 0.242 0.000 0.898 456 L HN 0.294 nan 8.230 nan 0.000 0.433 457 E N 0.090 120.286 120.200 -0.008 0.000 2.051 457 E HA -0.180 4.170 4.350 0.001 0.000 0.192 457 E C 2.200 178.715 176.600 -0.142 0.000 0.991 457 E CA 1.837 58.211 56.400 -0.043 0.000 0.799 457 E CB -1.159 28.527 29.700 -0.023 0.000 0.748 457 E HN 0.252 nan 8.360 nan 0.000 0.449 458 V N -0.456 119.300 119.914 -0.265 0.000 2.332 458 V HA -0.160 3.960 4.120 0.001 0.000 0.248 458 V C 1.930 177.636 176.094 -0.647 0.000 1.055 458 V CA 1.775 63.774 62.300 -0.502 0.000 1.038 458 V CB -0.511 30.867 31.823 -0.741 0.000 0.651 458 V HN 0.652 nan 8.190 nan 0.000 0.450 459 F N 0.202 119.945 119.950 -0.346 0.000 2.668 459 F HA 0.172 4.700 4.527 0.001 0.000 0.297 459 F C 1.362 176.883 175.800 -0.466 0.000 1.124 459 F CA -0.361 57.287 58.000 -0.586 0.000 1.353 459 F CB 0.069 38.314 39.000 -1.259 0.000 0.992 459 F HN 0.277 nan 8.300 nan 0.000 0.524 460 E N -0.117 120.059 120.200 -0.040 0.000 2.359 460 E HA 0.372 4.723 4.350 0.001 0.000 0.187 460 E C 0.133 176.782 176.600 0.081 0.000 1.081 460 E CA 0.679 57.140 56.400 0.103 0.000 0.929 460 E CB -0.763 28.992 29.700 0.092 0.000 1.086 460 E HN 0.448 nan 8.360 nan 0.000 0.462 461 D N 0.000 120.440 120.400 0.066 0.000 6.856 461 D HA 0.000 4.641 4.640 0.001 0.000 0.175 461 D CA 0.000 54.046 54.000 0.077 0.000 0.868 461 D CB 0.000 40.831 40.800 0.051 0.000 0.688 461 D HN 0.000 nan 8.370 nan 0.000 0.683