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 3ozj_1_A DATA FIRST_RESID 227 DATA SEQUENCE NEDMPVERIL EAELAVEPXX XXXXXXXXXX XXXXXNDPVT NICQAADKQL DATA SEQUENCE FTLVEWAKRI PHFSELPLDD QVILLRAGWN ELLIASFSHR SIAVKDGILL DATA SEQUENCE ATGLHVHRNS AHSAGVGAIF DRVLTELVSK MRDMQMDKTE LGCLRAIVLF DATA SEQUENCE NPDSKGLSNP AEVEALREKV YASLEAYCKH KYPEQPGRFA KLLLRLPALR DATA SEQUENCE SIGLKCLEHL FFFKLIGDTP IDTFLMEMLE AP 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 227 N HA 0.000 nan 4.740 nan 0.000 0.220 227 N C 0.000 175.515 175.510 0.008 0.000 1.280 227 N CA 0.000 53.054 53.050 0.007 0.000 0.885 227 N CB 0.000 38.489 38.487 0.004 0.000 1.341 228 E N -0.537 119.668 120.200 0.008 0.000 2.357 228 E HA 0.073 4.411 4.350 -0.020 0.000 0.202 228 E C 0.347 176.965 176.600 0.030 0.000 0.855 228 E CA -0.032 56.376 56.400 0.014 0.000 1.048 228 E CB 0.361 30.065 29.700 0.006 0.000 1.037 228 E HN 0.099 nan 8.360 nan 0.000 0.499 229 D N 0.655 121.067 120.400 0.021 0.000 2.097 229 D HA -0.084 4.543 4.640 -0.020 0.000 0.195 229 D C 0.576 176.937 176.300 0.102 0.000 0.989 229 D CA 1.262 55.283 54.000 0.036 0.000 0.827 229 D CB 0.197 40.975 40.800 -0.037 0.000 0.966 229 D HN 0.039 nan 8.370 nan 0.000 0.456 230 M N 0.101 119.735 119.600 0.055 0.000 2.067 230 M HA 0.390 4.858 4.480 -0.020 0.000 0.286 230 M C -2.874 173.456 176.300 0.049 0.000 0.922 230 M CA -1.832 53.514 55.300 0.076 0.000 0.937 230 M CB 2.718 35.338 32.600 0.034 0.000 1.550 230 M HN -0.321 nan 8.290 nan 0.000 0.433 231 P HA 0.368 nan 4.420 nan 0.000 0.296 231 P C 0.684 178.001 177.300 0.028 0.000 1.310 231 P CA -0.858 62.261 63.100 0.032 0.000 0.900 231 P CB 1.396 33.110 31.700 0.024 0.000 1.111 232 V N -0.286 119.642 119.914 0.024 0.000 2.515 232 V HA -0.218 3.890 4.120 -0.020 0.000 0.250 232 V C 1.625 177.721 176.094 0.002 0.000 1.058 232 V CA 1.655 63.954 62.300 -0.002 0.000 1.064 232 V CB -1.545 30.256 31.823 -0.037 0.000 0.675 232 V HN 0.289 nan 8.190 nan 0.000 0.461 233 E N 1.153 121.364 120.200 0.018 0.000 2.049 233 E HA -0.200 4.138 4.350 -0.020 0.000 0.198 233 E C 2.407 179.018 176.600 0.018 0.000 1.007 233 E CA 2.141 58.554 56.400 0.022 0.000 0.809 233 E CB -0.425 29.287 29.700 0.021 0.000 0.749 233 E HN 0.626 nan 8.360 nan 0.000 0.450 234 R N 0.022 120.530 120.500 0.012 0.000 2.115 234 R HA 0.006 4.334 4.340 -0.020 0.000 0.230 234 R C 2.310 178.617 176.300 0.011 0.000 1.111 234 R CA 1.066 57.169 56.100 0.006 0.000 0.976 234 R CB -0.329 29.966 30.300 -0.009 0.000 0.870 234 R HN 0.219 nan 8.270 nan 0.000 0.445 235 I N 0.725 121.305 120.570 0.016 0.000 2.700 235 I HA -0.217 3.940 4.170 -0.020 0.000 0.261 235 I C 1.911 178.060 176.117 0.052 0.000 1.219 235 I CA 0.610 61.931 61.300 0.034 0.000 1.463 235 I CB -0.035 37.987 38.000 0.037 0.000 1.092 235 I HN 0.146 nan 8.210 nan 0.000 0.452 236 L N 0.425 121.667 121.223 0.032 0.000 2.202 236 L HA -0.035 4.293 4.340 -0.020 0.000 0.205 236 L C 2.249 179.155 176.870 0.061 0.000 1.083 236 L CA 1.554 56.418 54.840 0.041 0.000 0.790 236 L CB -0.270 41.805 42.059 0.026 0.000 0.942 236 L HN 0.095 nan 8.230 nan 0.000 0.452 237 E N -0.235 119.995 120.200 0.050 0.000 2.110 237 E HA -0.155 4.183 4.350 -0.020 0.000 0.193 237 E C 1.915 178.561 176.600 0.076 0.000 0.988 237 E CA 1.069 57.500 56.400 0.051 0.000 0.804 237 E CB -0.267 29.451 29.700 0.031 0.000 0.745 237 E HN 0.554 nan 8.360 nan 0.000 0.458 238 A N 0.809 123.680 122.820 0.084 0.000 2.239 238 A HA -0.096 4.212 4.320 -0.020 0.000 0.209 238 A C 1.487 179.266 177.584 0.325 0.000 1.171 238 A CA 0.712 52.829 52.037 0.134 0.000 0.768 238 A CB 0.003 18.994 19.000 -0.016 0.000 0.790 238 A HN 0.062 nan 8.150 nan 0.000 0.478 239 E N -0.822 119.503 120.200 0.208 0.000 2.364 239 E HA 0.147 4.485 4.350 -0.020 0.000 0.203 239 E C 1.787 178.447 176.600 0.100 0.000 0.888 239 E CA 0.006 56.505 56.400 0.165 0.000 0.989 239 E CB -0.190 29.576 29.700 0.110 0.000 0.985 239 E HN 0.561 nan 8.360 nan 0.000 0.499 240 L N 0.953 122.229 121.223 0.089 0.000 2.093 240 L HA -0.060 4.267 4.340 -0.020 0.000 0.208 240 L C 2.425 179.336 176.870 0.069 0.000 1.085 240 L CA 1.157 56.039 54.840 0.071 0.000 0.755 240 L CB -0.391 41.705 42.059 0.062 0.000 0.904 240 L HN 0.062 nan 8.230 nan 0.000 0.435 241 A N -0.288 122.581 122.820 0.081 0.000 1.930 241 A HA -0.140 4.167 4.320 -0.020 0.000 0.217 241 A C 2.135 179.769 177.584 0.084 0.000 1.175 241 A CA 1.675 53.759 52.037 0.077 0.000 0.627 241 A CB -0.542 18.505 19.000 0.077 0.000 0.815 241 A HN 0.343 nan 8.150 nan 0.000 0.443 242 V N -0.118 119.858 119.914 0.103 0.000 3.506 242 V HA 0.061 4.169 4.120 -0.020 0.000 0.263 242 V C 0.725 176.854 176.094 0.058 0.000 1.203 242 V CA 0.662 63.018 62.300 0.093 0.000 1.133 242 V CB -1.020 30.881 31.823 0.130 0.000 0.802 242 V HN 0.672 nan 8.190 nan 0.000 0.459 243 E N 2.728 122.959 120.200 0.051 0.000 2.562 243 E HA 0.167 4.505 4.350 -0.020 0.000 0.241 243 E C -1.446 175.178 176.600 0.041 0.000 1.136 243 E CA -1.080 55.344 56.400 0.040 0.000 0.952 243 E CB -0.957 28.770 29.700 0.045 0.000 0.975 243 E HN 0.514 nan 8.360 nan 0.000 0.494 263 D N 2.809 123.187 120.400 -0.037 0.000 2.316 263 D HA 0.285 4.912 4.640 -0.020 0.000 0.245 263 D C -1.129 175.140 176.300 -0.051 0.000 1.171 263 D CA -1.858 52.111 54.000 -0.050 0.000 0.856 263 D CB 1.608 42.367 40.800 -0.069 0.000 1.090 263 D HN 0.075 nan 8.370 nan 0.000 0.476 264 P HA -0.161 nan 4.420 nan 0.000 0.219 264 P C 1.335 178.620 177.300 -0.026 0.000 1.146 264 P CA 0.420 63.502 63.100 -0.030 0.000 0.808 264 P CB 0.260 31.941 31.700 -0.033 0.000 0.779 265 V N -0.096 119.784 119.914 -0.055 0.000 3.383 265 V HA -0.102 4.006 4.120 -0.020 0.000 0.272 265 V C 2.048 178.110 176.094 -0.053 0.000 1.181 265 V CA 2.000 64.263 62.300 -0.062 0.000 1.171 265 V CB -1.441 30.256 31.823 -0.210 0.000 0.800 265 V HN 0.245 nan 8.190 nan 0.000 0.515 266 T N -1.198 113.329 114.554 -0.044 0.000 3.046 266 T HA 0.013 4.351 4.350 -0.020 0.000 0.242 266 T C 1.785 176.483 174.700 -0.003 0.000 1.018 266 T CA 0.255 62.341 62.100 -0.024 0.000 1.131 266 T CB -0.134 68.713 68.868 -0.036 0.000 0.904 266 T HN 0.391 nan 8.240 nan 0.000 0.459 267 N N 1.593 120.288 118.700 -0.008 0.000 2.149 267 N HA 0.008 4.735 4.740 -0.020 0.000 0.188 267 N C 1.853 177.359 175.510 -0.007 0.000 1.019 267 N CA 1.054 54.102 53.050 -0.004 0.000 0.857 267 N CB -0.146 38.339 38.487 -0.003 0.000 0.997 267 N HN 0.363 nan 8.380 nan 0.000 0.426 268 I N 0.661 121.226 120.570 -0.008 0.000 2.202 268 I HA -0.249 3.909 4.170 -0.020 0.000 0.242 268 I C 2.257 178.372 176.117 -0.002 0.000 1.091 268 I CA 0.786 62.068 61.300 -0.029 0.000 1.368 268 I CB -0.161 37.834 38.000 -0.009 0.000 1.058 268 I HN 0.147 nan 8.210 nan 0.000 0.410 269 C N -0.010 119.313 119.300 0.038 0.000 2.435 269 C HA -0.149 4.298 4.460 -0.020 0.000 0.279 269 C C 2.800 177.817 174.990 0.044 0.000 1.321 269 C CA 0.720 59.774 59.018 0.061 0.000 1.752 269 C CB -0.988 26.804 27.740 0.086 0.000 1.959 269 C HN 0.509 nan 8.230 nan 0.000 0.500 270 Q N 0.572 120.391 119.800 0.031 0.000 2.046 270 Q HA -0.105 4.223 4.340 -0.020 0.000 0.200 270 Q C 2.491 178.512 176.000 0.036 0.000 0.975 270 Q CA 1.734 57.558 55.803 0.034 0.000 0.836 270 Q CB -0.295 28.456 28.738 0.022 0.000 0.896 270 Q HN 0.692 nan 8.270 nan 0.000 0.428 271 A N 0.716 123.546 122.820 0.015 0.000 1.908 271 A HA -0.211 4.097 4.320 -0.020 0.000 0.218 271 A C 2.225 179.822 177.584 0.022 0.000 1.181 271 A CA 1.779 53.820 52.037 0.007 0.000 0.627 271 A CB -0.941 18.038 19.000 -0.034 0.000 0.818 271 A HN 0.472 nan 8.150 nan 0.000 0.445 272 A N -0.320 122.512 122.820 0.020 0.000 1.972 272 A HA -0.181 4.127 4.320 -0.020 0.000 0.219 272 A C 1.798 179.400 177.584 0.030 0.000 1.169 272 A CA 2.124 54.185 52.037 0.040 0.000 0.635 272 A CB -0.637 18.399 19.000 0.061 0.000 0.810 272 A HN 0.650 nan 8.150 nan 0.000 0.446 273 D N -0.562 119.870 120.400 0.053 0.000 2.123 273 D HA -0.164 4.463 4.640 -0.020 0.000 0.200 273 D C 1.994 178.449 176.300 0.259 0.000 0.976 273 D CA 1.464 55.524 54.000 0.101 0.000 0.831 273 D CB -0.130 40.757 40.800 0.144 0.000 0.974 273 D HN 0.458 nan 8.370 nan 0.000 0.469 274 K N -0.230 120.298 120.400 0.213 0.000 2.147 274 K HA -0.195 4.112 4.320 -0.020 0.000 0.205 274 K C 1.887 178.648 176.600 0.269 0.000 1.049 274 K CA 1.045 57.468 56.287 0.225 0.000 0.936 274 K CB 0.040 32.592 32.500 0.087 0.000 0.722 274 K HN 0.158 nan 8.250 nan 0.000 0.446 275 Q N 0.713 120.608 119.800 0.158 0.000 2.172 275 Q HA -0.060 4.267 4.340 -0.020 0.000 0.200 275 Q C 2.253 178.290 176.000 0.062 0.000 0.964 275 Q CA 0.899 56.763 55.803 0.102 0.000 0.855 275 Q CB -0.131 28.642 28.738 0.058 0.000 0.918 275 Q HN 0.392 nan 8.270 nan 0.000 0.444 276 L N -0.285 120.900 121.223 -0.064 0.000 2.265 276 L HA -0.148 4.180 4.340 -0.020 0.000 0.215 276 L C 2.007 178.747 176.870 -0.218 0.000 1.117 276 L CA 0.766 55.384 54.840 -0.371 0.000 0.782 276 L CB -0.359 41.096 42.059 -1.006 0.000 0.914 276 L HN 0.101 nan 8.230 nan 0.000 0.441 277 F N -0.171 119.848 119.950 0.115 0.000 2.084 277 F HA -0.209 4.316 4.527 -0.002 0.000 0.296 277 F C 2.801 178.685 175.800 0.139 0.000 1.111 277 F CA 1.773 59.903 58.000 0.216 0.000 1.224 277 F CB -1.064 38.043 39.000 0.178 0.000 0.991 277 F HN 0.115 nan 8.300 nan 0.000 0.471 278 T N -1.058 113.662 114.554 0.277 0.000 2.995 278 T HA -0.121 4.217 4.350 -0.020 0.000 0.269 278 T C 1.846 176.646 174.700 0.166 0.000 1.091 278 T CA 0.799 63.010 62.100 0.185 0.000 1.128 278 T CB -0.610 68.339 68.868 0.135 0.000 0.891 278 T HN 0.139 nan 8.240 nan 0.000 0.492 279 L N 1.900 123.201 121.223 0.131 0.000 2.046 279 L HA 0.038 4.365 4.340 -0.020 0.000 0.208 279 L C 2.497 179.489 176.870 0.204 0.000 1.077 279 L CA 1.385 56.304 54.840 0.132 0.000 0.747 279 L CB -0.871 41.213 42.059 0.042 0.000 0.896 279 L HN 0.162 nan 8.230 nan 0.000 0.432 280 V N -0.429 119.581 119.914 0.160 0.000 2.343 280 V HA -0.223 3.885 4.120 -0.020 0.000 0.247 280 V C 2.670 178.846 176.094 0.137 0.000 1.051 280 V CA 1.662 64.051 62.300 0.148 0.000 1.036 280 V CB -0.802 31.122 31.823 0.169 0.000 0.654 280 V HN 0.406 nan 8.190 nan 0.000 0.451 281 E N -0.884 119.412 120.200 0.161 0.000 2.153 281 E HA -0.229 4.109 4.350 -0.020 0.000 0.194 281 E C 1.697 178.379 176.600 0.137 0.000 0.988 281 E CA 1.272 57.753 56.400 0.135 0.000 0.811 281 E CB -0.365 29.416 29.700 0.134 0.000 0.746 281 E HN 0.809 nan 8.360 nan 0.000 0.466 282 W N 1.385 122.672 121.300 -0.022 0.000 2.354 282 W HA -0.130 4.515 4.660 -0.025 0.000 0.315 282 W C 2.242 178.691 176.519 -0.116 0.000 1.206 282 W CA 2.425 59.736 57.345 -0.058 0.000 1.290 282 W CB -0.596 28.823 29.460 -0.069 0.000 1.152 282 W HN 0.028 nan 8.180 nan 0.000 0.489 283 A N 0.496 123.138 122.820 -0.297 0.000 2.076 283 A HA -0.192 4.116 4.320 -0.020 0.000 0.220 283 A C 1.881 179.210 177.584 -0.424 0.000 1.160 283 A CA 1.742 53.318 52.037 -0.768 0.000 0.653 283 A CB -0.669 17.860 19.000 -0.786 0.000 0.801 283 A HN 0.444 nan 8.150 nan 0.000 0.455 284 K N -0.847 119.468 120.400 -0.142 0.000 2.366 284 K HA -0.013 4.294 4.320 -0.020 0.000 0.198 284 K C 1.294 177.849 176.600 -0.075 0.000 1.044 284 K CA 0.888 57.169 56.287 -0.009 0.000 0.973 284 K CB 0.030 32.554 32.500 0.040 0.000 0.767 284 K HN 0.447 nan 8.250 nan 0.000 0.475 285 R N 0.145 120.531 120.500 -0.190 0.000 2.437 285 R HA 0.225 4.553 4.340 -0.020 0.000 0.257 285 R C -0.037 176.100 176.300 -0.271 0.000 0.927 285 R CA -0.127 55.865 56.100 -0.179 0.000 1.078 285 R CB 0.737 30.972 30.300 -0.108 0.000 1.161 285 R HN -0.036 nan 8.270 nan 0.000 0.529 286 I N 3.903 124.211 120.570 -0.437 0.000 2.291 286 I HA 0.228 4.385 4.170 -0.020 0.000 0.290 286 I C -2.239 173.816 176.117 -0.103 0.000 1.050 286 I CA -2.858 58.220 61.300 -0.371 0.000 1.245 286 I CB 0.845 38.428 38.000 -0.695 0.000 1.405 286 I HN -0.267 nan 8.210 nan 0.000 0.478 287 P HA 0.005 nan 4.420 nan 0.000 0.262 287 P C 0.194 177.516 177.300 0.037 0.000 1.182 287 P CA 0.700 63.720 63.100 -0.134 0.000 0.761 287 P CB 0.165 31.738 31.700 -0.213 0.000 0.795 288 H N -0.529 118.598 119.070 0.095 0.000 3.636 288 H HA -0.198 4.346 4.556 -0.020 0.000 0.179 288 H C 0.958 176.387 175.328 0.169 0.000 0.968 288 H CA 0.862 56.965 56.048 0.091 0.000 1.220 288 H CB -2.117 27.671 29.762 0.043 0.000 1.023 288 H HN 0.427 nan 8.280 nan 0.000 0.366 289 F N 2.276 122.319 119.950 0.154 0.000 2.102 289 F HA -0.163 4.350 4.527 -0.023 0.000 0.298 289 F C 2.321 178.154 175.800 0.055 0.000 1.105 289 F CA 2.095 60.160 58.000 0.109 0.000 1.239 289 F CB -0.106 38.861 39.000 -0.055 0.000 0.991 289 F HN 0.083 nan 8.300 nan 0.000 0.474 290 S N 0.297 116.028 115.700 0.051 0.000 2.359 290 S HA -0.231 4.226 4.470 -0.020 0.000 0.224 290 S C 1.753 176.313 174.600 -0.067 0.000 1.035 290 S CA 1.556 59.732 58.200 -0.040 0.000 1.018 290 S CB -0.581 62.636 63.200 0.027 0.000 0.876 290 S HN 0.511 nan 8.310 nan 0.000 0.448 291 E N 0.765 120.960 120.200 -0.009 0.000 2.273 291 E HA -0.114 4.223 4.350 -0.020 0.000 0.198 291 E C 0.304 176.883 176.600 -0.034 0.000 1.002 291 E CA 0.364 56.766 56.400 0.003 0.000 0.828 291 E CB -0.429 29.311 29.700 0.067 0.000 0.747 291 E HN 0.456 nan 8.360 nan 0.000 0.491 292 L N 1.899 123.072 121.223 -0.084 0.000 2.479 292 L HA 0.069 4.397 4.340 -0.020 0.000 0.270 292 L C -1.913 174.889 176.870 -0.112 0.000 1.236 292 L CA -1.711 53.063 54.840 -0.111 0.000 0.823 292 L CB -0.226 41.711 42.059 -0.203 0.000 1.098 292 L HN -0.102 nan 8.230 nan 0.000 0.500 293 P HA -0.034 nan 4.420 nan 0.000 0.268 293 P C 0.429 177.671 177.300 -0.096 0.000 1.204 293 P CA -0.130 62.928 63.100 -0.069 0.000 0.768 293 P CB 0.835 32.508 31.700 -0.045 0.000 0.842 294 L N 3.308 124.485 121.223 -0.077 0.000 2.191 294 L HA -0.179 4.149 4.340 -0.020 0.000 0.212 294 L C 1.462 178.301 176.870 -0.052 0.000 1.103 294 L CA 1.967 56.762 54.840 -0.075 0.000 0.769 294 L CB -0.809 41.224 42.059 -0.043 0.000 0.908 294 L HN 0.247 nan 8.230 nan 0.000 0.438 295 D N -0.723 119.655 120.400 -0.037 0.000 2.178 295 D HA -0.180 4.448 4.640 -0.020 0.000 0.201 295 D C 1.535 177.828 176.300 -0.012 0.000 0.980 295 D CA 1.367 55.357 54.000 -0.016 0.000 0.842 295 D CB 0.019 40.813 40.800 -0.009 0.000 0.948 295 D HN 0.422 nan 8.370 nan 0.000 0.472 296 D N 0.027 120.407 120.400 -0.034 0.000 2.149 296 D HA -0.090 4.538 4.640 -0.020 0.000 0.201 296 D C 1.838 178.114 176.300 -0.039 0.000 0.972 296 D CA 0.614 54.595 54.000 -0.031 0.000 0.835 296 D CB -0.278 40.498 40.800 -0.040 0.000 0.966 296 D HN 0.249 nan 8.370 nan 0.000 0.476 297 Q N 0.162 119.880 119.800 -0.135 0.000 2.226 297 Q HA -0.079 4.248 4.340 -0.020 0.000 0.204 297 Q C 2.119 178.192 176.000 0.122 0.000 0.975 297 Q CA 0.636 56.348 55.803 -0.151 0.000 0.866 297 Q CB 0.156 28.698 28.738 -0.326 0.000 0.915 297 Q HN 0.175 nan 8.270 nan 0.000 0.440 298 V N 0.717 120.673 119.914 0.070 0.000 2.323 298 V HA -0.243 3.865 4.120 -0.020 0.000 0.244 298 V C 2.048 178.205 176.094 0.106 0.000 1.041 298 V CA 1.549 63.904 62.300 0.092 0.000 1.025 298 V CB -0.340 31.515 31.823 0.054 0.000 0.656 298 V HN 0.325 nan 8.190 nan 0.000 0.451 299 I N -0.497 120.126 120.570 0.087 0.000 2.226 299 I HA -0.240 3.918 4.170 -0.020 0.000 0.245 299 I C 2.352 178.542 176.117 0.121 0.000 1.100 299 I CA 1.457 62.813 61.300 0.093 0.000 1.374 299 I CB -0.432 37.610 38.000 0.071 0.000 1.057 299 I HN 0.222 nan 8.210 nan 0.000 0.413 300 L N 0.244 121.552 121.223 0.142 0.000 2.017 300 L HA -0.216 4.111 4.340 -0.020 0.000 0.208 300 L C 2.608 179.581 176.870 0.171 0.000 1.073 300 L CA 1.623 56.563 54.840 0.167 0.000 0.745 300 L CB -0.571 41.632 42.059 0.241 0.000 0.894 300 L HN 0.310 nan 8.230 nan 0.000 0.432 301 L N -0.679 120.667 121.223 0.206 0.000 2.093 301 L HA -0.173 4.155 4.340 -0.020 0.000 0.208 301 L C 2.881 179.897 176.870 0.243 0.000 1.085 301 L CA 1.080 56.036 54.840 0.194 0.000 0.755 301 L CB -0.454 41.718 42.059 0.189 0.000 0.904 301 L HN 0.251 nan 8.230 nan 0.000 0.435 302 R N 0.051 120.679 120.500 0.214 0.000 2.096 302 R HA -0.112 4.215 4.340 -0.020 0.000 0.235 302 R C 2.178 178.717 176.300 0.399 0.000 1.127 302 R CA 1.398 57.659 56.100 0.269 0.000 0.968 302 R CB -0.423 29.976 30.300 0.165 0.000 0.861 302 R HN 0.322 nan 8.270 nan 0.000 0.440 303 A N 0.281 123.239 122.820 0.231 0.000 2.132 303 A HA 0.110 4.418 4.320 -0.020 0.000 0.213 303 A C 1.798 179.405 177.584 0.038 0.000 1.154 303 A CA 1.031 53.150 52.037 0.137 0.000 0.753 303 A CB 0.173 19.231 19.000 0.097 0.000 0.826 303 A HN 0.412 nan 8.150 nan 0.000 0.469 304 G N -1.374 107.466 108.800 0.067 0.000 3.441 304 G HA2 0.158 4.106 3.960 -0.020 0.000 0.263 304 G HA3 0.158 4.106 3.960 -0.020 0.000 0.263 304 G C 1.079 175.941 174.900 -0.063 0.000 1.014 304 G CA 0.437 45.519 45.100 -0.031 0.000 0.833 304 G HN 0.662 nan 8.290 nan 0.000 0.514 305 W N 0.805 122.078 121.300 -0.045 0.000 2.363 305 W HA -0.063 4.587 4.660 -0.016 0.000 0.296 305 W C 1.193 177.667 176.519 -0.075 0.000 1.212 305 W CA 0.645 57.943 57.345 -0.078 0.000 1.260 305 W CB -0.708 28.685 29.460 -0.111 0.000 1.131 305 W HN 0.238 nan 8.180 nan 0.000 0.530 306 N N 1.155 119.193 118.700 -1.103 0.000 2.013 306 N HA -0.221 4.507 4.740 -0.020 0.000 0.195 306 N C 1.823 177.096 175.510 -0.395 0.000 1.051 306 N CA 2.868 55.364 53.050 -0.924 0.000 0.851 306 N CB -0.330 37.596 38.487 -0.935 0.000 1.044 306 N HN 0.188 nan 8.380 nan 0.000 0.422 307 E N 0.283 120.288 120.200 -0.325 0.000 2.077 307 E HA -0.160 4.178 4.350 -0.020 0.000 0.193 307 E C 2.039 178.524 176.600 -0.193 0.000 0.989 307 E CA 0.744 57.010 56.400 -0.222 0.000 0.800 307 E CB -0.071 29.519 29.700 -0.183 0.000 0.746 307 E HN 0.332 nan 8.360 nan 0.000 0.452 308 L N 0.675 121.795 121.223 -0.171 0.000 2.046 308 L HA -0.215 4.113 4.340 -0.020 0.000 0.208 308 L C 2.384 179.129 176.870 -0.209 0.000 1.077 308 L CA 1.054 55.777 54.840 -0.195 0.000 0.747 308 L CB -0.342 41.624 42.059 -0.155 0.000 0.896 308 L HN 0.168 nan 8.230 nan 0.000 0.432 309 L N -0.771 120.382 121.223 -0.116 0.000 2.027 309 L HA -0.208 4.120 4.340 -0.020 0.000 0.206 309 L C 2.510 179.377 176.870 -0.005 0.000 1.074 309 L CA 1.365 56.192 54.840 -0.022 0.000 0.745 309 L CB -0.484 41.630 42.059 0.091 0.000 0.898 309 L HN 0.229 nan 8.230 nan 0.000 0.433 310 I N 0.279 120.782 120.570 -0.111 0.000 2.226 310 I HA -0.282 3.876 4.170 -0.020 0.000 0.245 310 I C 2.803 178.530 176.117 -0.649 0.000 1.100 310 I CA 1.272 62.340 61.300 -0.386 0.000 1.374 310 I CB -0.432 37.397 38.000 -0.285 0.000 1.057 310 I HN 0.195 nan 8.210 nan 0.000 0.413 311 A N -0.562 122.032 122.820 -0.377 0.000 1.969 311 A HA -0.203 4.105 4.320 -0.020 0.000 0.218 311 A C 2.471 179.887 177.584 -0.280 0.000 1.169 311 A CA 2.041 53.884 52.037 -0.322 0.000 0.635 311 A CB -0.626 18.225 19.000 -0.248 0.000 0.810 311 A HN 0.384 nan 8.150 nan 0.000 0.445 312 S N -0.766 114.788 115.700 -0.243 0.000 2.371 312 S HA -0.103 4.355 4.470 -0.020 0.000 0.224 312 S C 1.782 176.363 174.600 -0.033 0.000 1.029 312 S CA 1.555 59.662 58.200 -0.156 0.000 0.978 312 S CB -0.565 62.518 63.200 -0.195 0.000 0.833 312 S HN 0.768 nan 8.310 nan 0.000 0.466 313 F N 1.601 121.506 119.950 -0.074 0.000 2.113 313 F HA 0.132 4.647 4.527 -0.021 0.000 0.297 313 F C 2.209 177.968 175.800 -0.069 0.000 1.103 313 F CA 1.330 59.291 58.000 -0.064 0.000 1.248 313 F CB -1.227 37.735 39.000 -0.063 0.000 0.999 313 F HN 0.068 nan 8.300 nan 0.000 0.475 314 S N -0.098 115.303 115.700 -0.498 0.000 2.383 314 S HA -0.276 4.182 4.470 -0.020 0.000 0.229 314 S C 2.013 176.539 174.600 -0.124 0.000 1.030 314 S CA 1.487 59.486 58.200 -0.335 0.000 1.002 314 S CB -1.028 61.924 63.200 -0.414 0.000 0.829 314 S HN 0.644 nan 8.310 nan 0.000 0.467 315 H N 1.097 120.063 119.070 -0.174 0.000 2.423 315 H HA 0.096 4.639 4.556 -0.021 0.000 0.297 315 H C 2.444 177.732 175.328 -0.066 0.000 1.075 315 H CA 1.073 57.054 56.048 -0.111 0.000 1.342 315 H CB -0.003 29.693 29.762 -0.110 0.000 1.395 315 H HN 0.250 nan 8.280 nan 0.000 0.530 316 R N 0.206 120.681 120.500 -0.042 0.000 2.148 316 R HA -0.033 4.294 4.340 -0.020 0.000 0.227 316 R C 1.149 177.399 176.300 -0.084 0.000 1.103 316 R CA 1.216 57.287 56.100 -0.047 0.000 0.983 316 R CB 0.232 30.551 30.300 0.031 0.000 0.874 316 R HN 0.143 nan 8.270 nan 0.000 0.451 317 S N 0.472 116.126 115.700 -0.078 0.000 2.583 317 S HA 0.060 4.518 4.470 -0.020 0.000 0.239 317 S C 1.400 175.945 174.600 -0.092 0.000 0.966 317 S CA -0.265 57.889 58.200 -0.077 0.000 0.973 317 S CB 0.004 63.185 63.200 -0.032 0.000 0.794 317 S HN 0.354 nan 8.310 nan 0.000 0.463 318 I N 0.037 120.531 120.570 -0.127 0.000 2.226 318 I HA -0.052 4.106 4.170 -0.020 0.000 0.245 318 I C 2.389 178.462 176.117 -0.073 0.000 1.100 318 I CA 1.347 62.576 61.300 -0.118 0.000 1.374 318 I CB -0.706 37.190 38.000 -0.172 0.000 1.057 318 I HN 0.237 nan 8.210 nan 0.000 0.413 319 A N 1.851 124.633 122.820 -0.063 0.000 1.898 319 A HA 0.034 4.341 4.320 -0.020 0.000 0.216 319 A C 1.531 179.114 177.584 -0.002 0.000 1.181 319 A CA 1.337 53.359 52.037 -0.025 0.000 0.620 319 A CB -1.273 17.721 19.000 -0.009 0.000 0.819 319 A HN 0.455 nan 8.150 nan 0.000 0.442 320 V N -2.224 117.681 119.914 -0.015 0.000 2.655 320 V HA 0.318 4.426 4.120 -0.020 0.000 0.300 320 V C 1.018 177.125 176.094 0.022 0.000 1.044 320 V CA -0.251 62.059 62.300 0.017 0.000 1.095 320 V CB 0.923 32.730 31.823 -0.027 0.000 0.952 320 V HN 0.256 nan 8.190 nan 0.000 0.485 321 K N 2.109 122.544 120.400 0.058 0.000 1.991 321 K HA 0.076 4.384 4.320 -0.020 0.000 0.207 321 K C 0.999 177.610 176.600 0.018 0.000 1.045 321 K CA 1.867 58.181 56.287 0.045 0.000 0.937 321 K CB -0.109 32.437 32.500 0.077 0.000 0.720 321 K HN 0.932 nan 8.250 nan 0.000 0.438 322 D N -0.311 120.095 120.400 0.009 0.000 2.945 322 D HA 0.311 4.939 4.640 -0.020 0.000 0.366 322 D C -0.324 175.883 176.300 -0.154 0.000 1.352 322 D CA 0.013 53.955 54.000 -0.097 0.000 0.810 322 D CB 0.925 41.616 40.800 -0.181 0.000 1.170 322 D HN 0.236 nan 8.370 nan 0.000 0.461 323 G N 0.498 109.308 108.800 0.016 0.000 2.523 323 G HA2 0.455 4.403 3.960 -0.020 0.000 0.291 323 G HA3 0.455 4.403 3.960 -0.020 0.000 0.291 323 G C -0.922 174.038 174.900 0.100 0.000 1.450 323 G CA -0.853 44.350 45.100 0.171 0.000 0.790 323 G HN 0.126 nan 8.290 nan 0.000 0.496 324 I N -1.846 118.809 120.570 0.141 0.000 2.783 324 I HA 0.760 4.917 4.170 -0.020 0.000 0.312 324 I C -0.358 175.731 176.117 -0.047 0.000 0.988 324 I CA -1.176 60.151 61.300 0.045 0.000 1.182 324 I CB 1.843 39.898 38.000 0.092 0.000 1.368 324 I HN 0.404 nan 8.210 nan 0.000 0.511 325 L N 5.219 126.401 121.223 -0.068 0.000 2.335 325 L HA 0.477 4.805 4.340 -0.020 0.000 0.268 325 L C -0.660 176.178 176.870 -0.053 0.000 1.037 325 L CA -0.651 54.090 54.840 -0.164 0.000 0.895 325 L CB 0.635 42.560 42.059 -0.223 0.000 1.266 325 L HN 0.686 nan 8.230 nan 0.000 0.439 326 L N 2.774 123.957 121.223 -0.067 0.000 2.467 326 L HA 0.086 4.414 4.340 -0.020 0.000 0.270 326 L C 1.644 178.506 176.870 -0.014 0.000 1.205 326 L CA 0.118 54.912 54.840 -0.077 0.000 0.828 326 L CB 1.052 43.066 42.059 -0.075 0.000 1.101 326 L HN 0.679 nan 8.230 nan 0.000 0.479 327 A N 0.833 123.650 122.820 -0.005 0.000 2.067 327 A HA -0.128 4.180 4.320 -0.020 0.000 0.219 327 A C 2.009 179.609 177.584 0.026 0.000 1.158 327 A CA 1.584 53.634 52.037 0.021 0.000 0.661 327 A CB -0.781 18.236 19.000 0.028 0.000 0.801 327 A HN 0.910 nan 8.150 nan 0.000 0.452 328 T N -4.456 110.110 114.554 0.020 0.000 3.113 328 T HA 0.341 4.678 4.350 -0.020 0.000 0.263 328 T C 1.506 176.228 174.700 0.038 0.000 1.143 328 T CA 1.246 63.360 62.100 0.024 0.000 1.090 328 T CB -0.066 68.811 68.868 0.015 0.000 0.922 328 T HN 1.586 nan 8.240 nan 0.000 0.521 329 G N 1.132 109.968 108.800 0.059 0.000 2.308 329 G HA2 -0.188 3.760 3.960 -0.020 0.000 0.221 329 G HA3 -0.188 3.760 3.960 -0.020 0.000 0.221 329 G C 0.022 175.018 174.900 0.160 0.000 1.032 329 G CA -0.137 45.019 45.100 0.094 0.000 0.623 329 G HN 0.630 nan 8.290 nan 0.000 0.506 330 L N 1.540 122.838 121.223 0.126 0.000 2.461 330 L HA 0.515 4.843 4.340 -0.020 0.000 0.272 330 L C 0.603 177.646 176.870 0.288 0.000 1.197 330 L CA -0.576 54.364 54.840 0.167 0.000 0.836 330 L CB 0.308 42.420 42.059 0.088 0.000 1.105 330 L HN 0.141 nan 8.230 nan 0.000 0.477 331 H N 0.934 120.027 119.070 0.038 0.000 2.473 331 H HA 0.450 4.993 4.556 -0.021 0.000 0.327 331 H C -0.629 174.747 175.328 0.081 0.000 1.105 331 H CA -0.563 55.522 56.048 0.063 0.000 1.280 331 H CB 1.764 31.565 29.762 0.065 0.000 1.450 331 H HN 0.168 nan 8.280 nan 0.000 0.492 332 V N 4.710 124.739 119.914 0.192 0.000 2.325 332 V HA 0.081 4.189 4.120 -0.020 0.000 0.280 332 V C 0.116 176.352 176.094 0.236 0.000 1.016 332 V CA -0.673 61.734 62.300 0.178 0.000 0.818 332 V CB 0.605 32.522 31.823 0.157 0.000 1.019 332 V HN 0.790 nan 8.190 nan 0.000 0.434 333 H N 4.817 123.931 119.070 0.073 0.000 2.690 333 H HA 0.176 4.719 4.556 -0.021 0.000 0.365 333 H C 1.336 176.595 175.328 -0.116 0.000 1.142 333 H CA 0.022 56.100 56.048 0.051 0.000 1.417 333 H CB 1.286 31.068 29.762 0.032 0.000 1.446 333 H HN 0.699 nan 8.280 nan 0.000 0.599 334 R N 2.187 122.495 120.500 -0.319 0.000 2.152 334 R HA -0.138 4.190 4.340 -0.020 0.000 0.232 334 R C 0.905 177.100 176.300 -0.175 0.000 1.117 334 R CA 1.837 57.770 56.100 -0.278 0.000 0.981 334 R CB -0.172 30.096 30.300 -0.054 0.000 0.870 334 R HN 0.486 nan 8.270 nan 0.000 0.451 335 N N 0.995 119.716 118.700 0.035 0.000 2.216 335 N HA -0.057 4.670 4.740 -0.020 0.000 0.183 335 N C 1.510 177.041 175.510 0.035 0.000 1.017 335 N CA 1.485 54.586 53.050 0.084 0.000 0.861 335 N CB -0.153 38.422 38.487 0.146 0.000 0.986 335 N HN 0.123 nan 8.380 nan 0.000 0.428 336 S N 0.521 116.215 115.700 -0.011 0.000 2.370 336 S HA -0.097 4.361 4.470 -0.020 0.000 0.226 336 S C 2.082 176.603 174.600 -0.131 0.000 1.033 336 S CA 1.142 59.310 58.200 -0.053 0.000 1.011 336 S CB -0.487 62.685 63.200 -0.047 0.000 0.852 336 S HN 0.524 nan 8.310 nan 0.000 0.457 337 A N 1.384 124.023 122.820 -0.303 0.000 1.877 337 A HA -0.183 4.124 4.320 -0.020 0.000 0.216 337 A C 2.007 179.510 177.584 -0.136 0.000 1.186 337 A CA 1.597 53.397 52.037 -0.397 0.000 0.620 337 A CB -1.005 17.318 19.000 -1.129 0.000 0.822 337 A HN 0.664 nan 8.150 nan 0.000 0.443 338 H N 0.825 119.800 119.070 -0.158 0.000 2.357 338 H HA -0.117 4.427 4.556 -0.021 0.000 0.301 338 H C 2.368 177.677 175.328 -0.032 0.000 1.082 338 H CA 2.042 58.057 56.048 -0.056 0.000 1.342 338 H CB 0.033 29.776 29.762 -0.031 0.000 1.389 338 H HN 0.586 nan 8.280 nan 0.000 0.511 339 S N 0.312 116.012 115.700 0.001 0.000 2.419 339 S HA -0.033 4.425 4.470 -0.020 0.000 0.233 339 S C 2.056 176.603 174.600 -0.087 0.000 1.016 339 S CA 0.730 58.903 58.200 -0.045 0.000 0.974 339 S CB -0.241 62.965 63.200 0.010 0.000 0.786 339 S HN 0.499 nan 8.310 nan 0.000 0.492 340 A N 0.572 123.343 122.820 -0.082 0.000 2.302 340 A HA 0.605 4.913 4.320 -0.020 0.000 0.219 340 A C 1.700 179.250 177.584 -0.057 0.000 1.243 340 A CA 0.371 52.365 52.037 -0.071 0.000 0.856 340 A CB -1.114 17.846 19.000 -0.067 0.000 0.893 340 A HN 1.403 nan 8.150 nan 0.000 0.491 341 G N -1.331 107.417 108.800 -0.086 0.000 2.179 341 G HA2 -0.245 3.703 3.960 -0.020 0.000 0.260 341 G HA3 -0.245 3.703 3.960 -0.020 0.000 0.260 341 G C 0.801 175.721 174.900 0.034 0.000 0.977 341 G CA 0.846 45.914 45.100 -0.053 0.000 0.641 341 G HN 1.739 nan 8.290 nan 0.000 0.533 342 V N -1.375 118.580 119.914 0.068 0.000 2.982 342 V HA 0.727 4.835 4.120 -0.020 0.000 0.368 342 V C 1.766 177.959 176.094 0.166 0.000 1.350 342 V CA 0.968 63.376 62.300 0.180 0.000 1.251 342 V CB 0.010 31.998 31.823 0.274 0.000 1.284 342 V HN 0.801 nan 8.190 nan 0.000 0.533 343 G N 1.088 109.961 108.800 0.122 0.000 2.422 343 G HA2 -0.160 3.788 3.960 -0.020 0.000 0.218 343 G HA3 -0.160 3.788 3.960 -0.020 0.000 0.218 343 G C 1.564 176.596 174.900 0.219 0.000 1.146 343 G CA 1.192 46.421 45.100 0.216 0.000 0.769 343 G HN 0.912 nan 8.290 nan 0.000 0.547 344 A N 0.473 123.398 122.820 0.176 0.000 1.877 344 A HA 0.018 4.326 4.320 -0.020 0.000 0.216 344 A C 2.357 180.011 177.584 0.117 0.000 1.186 344 A CA 1.635 53.754 52.037 0.137 0.000 0.620 344 A CB -0.326 18.745 19.000 0.119 0.000 0.822 344 A HN 0.431 nan 8.150 nan 0.000 0.443 345 I N -2.510 118.135 120.570 0.126 0.000 2.852 345 I HA 0.055 4.213 4.170 -0.020 0.000 0.264 345 I C 1.978 178.164 176.117 0.115 0.000 1.179 345 I CA 0.529 61.871 61.300 0.070 0.000 1.480 345 I CB -0.084 37.893 38.000 -0.038 0.000 1.111 345 I HN 0.372 nan 8.210 nan 0.000 0.441 346 F N 1.048 121.029 119.950 0.050 0.000 2.186 346 F HA -0.232 4.283 4.527 -0.021 0.000 0.299 346 F C 2.074 177.895 175.800 0.035 0.000 1.090 346 F CA 1.708 59.743 58.000 0.058 0.000 1.307 346 F CB -0.113 38.929 39.000 0.071 0.000 1.019 346 F HN 0.082 nan 8.300 nan 0.000 0.489 347 D N 0.043 120.596 120.400 0.255 0.000 2.117 347 D HA -0.129 4.499 4.640 -0.020 0.000 0.197 347 D C 2.392 178.706 176.300 0.023 0.000 0.987 347 D CA 0.994 55.075 54.000 0.135 0.000 0.829 347 D CB -0.219 40.657 40.800 0.127 0.000 0.961 347 D HN 0.255 nan 8.370 nan 0.000 0.460 348 R N 0.132 120.641 120.500 0.015 0.000 2.091 348 R HA -0.090 4.238 4.340 -0.020 0.000 0.238 348 R C 2.333 178.586 176.300 -0.078 0.000 1.136 348 R CA 0.709 56.793 56.100 -0.028 0.000 0.959 348 R CB -0.414 29.874 30.300 -0.020 0.000 0.856 348 R HN 0.116 nan 8.270 nan 0.000 0.437 349 V N 1.500 121.345 119.914 -0.115 0.000 2.343 349 V HA -0.244 3.863 4.120 -0.020 0.000 0.247 349 V C 2.363 178.343 176.094 -0.189 0.000 1.051 349 V CA 1.607 63.800 62.300 -0.178 0.000 1.036 349 V CB -0.369 31.325 31.823 -0.214 0.000 0.654 349 V HN 0.295 nan 8.190 nan 0.000 0.451 350 L N -0.755 120.354 121.223 -0.190 0.000 2.005 350 L HA -0.167 4.160 4.340 -0.020 0.000 0.207 350 L C 2.658 179.472 176.870 -0.094 0.000 1.072 350 L CA 2.096 56.848 54.840 -0.147 0.000 0.744 350 L CB -0.808 41.181 42.059 -0.116 0.000 0.895 350 L HN 0.338 nan 8.230 nan 0.000 0.433 351 T N -0.712 113.802 114.554 -0.067 0.000 2.643 351 T HA -0.191 4.147 4.350 -0.020 0.000 0.264 351 T C 1.720 176.384 174.700 -0.060 0.000 1.045 351 T CA 1.454 63.524 62.100 -0.050 0.000 1.155 351 T CB -0.160 68.688 68.868 -0.033 0.000 0.863 351 T HN 0.359 nan 8.240 nan 0.000 0.420 352 E N 0.206 120.365 120.200 -0.068 0.000 2.152 352 E HA 0.036 4.374 4.350 -0.020 0.000 0.192 352 E C 1.974 178.521 176.600 -0.089 0.000 0.983 352 E CA 0.757 57.113 56.400 -0.073 0.000 0.818 352 E CB 0.047 29.705 29.700 -0.071 0.000 0.758 352 E HN 0.409 nan 8.360 nan 0.000 0.467 353 L N -0.849 120.307 121.223 -0.112 0.000 2.588 353 L HA 0.030 4.358 4.340 -0.020 0.000 0.194 353 L C 2.205 179.003 176.870 -0.120 0.000 1.070 353 L CA 0.138 54.901 54.840 -0.128 0.000 0.852 353 L CB 0.078 42.030 42.059 -0.178 0.000 1.199 353 L HN -0.065 nan 8.230 nan 0.000 0.486 354 V N -0.811 119.024 119.914 -0.131 0.000 2.323 354 V HA -0.196 3.912 4.120 -0.020 0.000 0.244 354 V C 2.573 178.617 176.094 -0.084 0.000 1.041 354 V CA 1.915 64.147 62.300 -0.113 0.000 1.025 354 V CB -0.278 31.472 31.823 -0.122 0.000 0.656 354 V HN 0.290 nan 8.190 nan 0.000 0.451 355 S N -0.342 115.313 115.700 -0.075 0.000 2.359 355 S HA -0.193 4.265 4.470 -0.020 0.000 0.224 355 S C 2.087 176.655 174.600 -0.052 0.000 1.035 355 S CA 1.379 59.545 58.200 -0.057 0.000 1.018 355 S CB -0.247 62.925 63.200 -0.048 0.000 0.876 355 S HN 0.507 nan 8.310 nan 0.000 0.448 356 K N 0.868 121.235 120.400 -0.056 0.000 2.097 356 K HA -0.002 4.306 4.320 -0.020 0.000 0.206 356 K C 2.044 178.616 176.600 -0.046 0.000 1.049 356 K CA 1.025 57.282 56.287 -0.050 0.000 0.933 356 K CB -0.493 31.974 32.500 -0.054 0.000 0.717 356 K HN 0.446 nan 8.250 nan 0.000 0.442 357 M N 0.345 119.917 119.600 -0.048 0.000 2.086 357 M HA -0.151 4.317 4.480 -0.020 0.000 0.261 357 M C 2.479 178.757 176.300 -0.036 0.000 1.067 357 M CA 1.562 56.846 55.300 -0.027 0.000 1.116 357 M CB -0.312 32.280 32.600 -0.013 0.000 1.348 357 M HN 0.098 nan 8.290 nan 0.000 0.407 358 R N 0.492 120.961 120.500 -0.052 0.000 2.120 358 R HA -0.169 4.159 4.340 -0.020 0.000 0.234 358 R C 1.253 177.528 176.300 -0.041 0.000 1.123 358 R CA 1.962 58.031 56.100 -0.051 0.000 0.975 358 R CB -0.237 30.031 30.300 -0.053 0.000 0.866 358 R HN 0.282 nan 8.270 nan 0.000 0.446 359 D N 0.936 121.312 120.400 -0.040 0.000 2.144 359 D HA -0.179 4.449 4.640 -0.020 0.000 0.200 359 D C 1.799 178.075 176.300 -0.040 0.000 0.978 359 D CA 1.780 55.758 54.000 -0.036 0.000 0.833 359 D CB -0.123 40.657 40.800 -0.034 0.000 0.961 359 D HN 0.513 nan 8.370 nan 0.000 0.470 360 M N -0.900 118.672 119.600 -0.046 0.000 2.371 360 M HA 0.193 4.661 4.480 -0.020 0.000 0.246 360 M C -0.385 175.867 176.300 -0.081 0.000 1.103 360 M CA 0.252 55.514 55.300 -0.063 0.000 1.010 360 M CB 0.450 33.013 32.600 -0.062 0.000 1.457 360 M HN -0.229 nan 8.290 nan 0.000 0.486 361 Q N 1.977 121.744 119.800 -0.056 0.000 2.475 361 Q HA -0.142 4.186 4.340 -0.020 0.000 0.280 361 Q C -0.038 175.946 176.000 -0.026 0.000 1.234 361 Q CA 0.799 56.575 55.803 -0.045 0.000 0.873 361 Q CB -1.631 27.078 28.738 -0.049 0.000 1.256 361 Q HN 0.806 nan 8.270 nan 0.000 0.475 362 M N 2.067 121.672 119.600 0.009 0.000 2.284 362 M HA 0.006 4.474 4.480 -0.020 0.000 0.351 362 M C 0.432 176.856 176.300 0.206 0.000 1.443 362 M CA 0.568 55.909 55.300 0.067 0.000 1.031 362 M CB 0.326 32.975 32.600 0.081 0.000 1.893 362 M HN 0.230 nan 8.290 nan 0.000 0.456 363 D N 4.879 125.383 120.400 0.174 0.000 2.387 363 D HA 0.199 4.826 4.640 -0.020 0.000 0.251 363 D C 0.358 176.726 176.300 0.115 0.000 1.141 363 D CA -0.334 53.797 54.000 0.218 0.000 0.987 363 D CB 0.777 41.736 40.800 0.264 0.000 1.116 363 D HN 0.636 nan 8.370 nan 0.000 0.491 364 K N -0.397 120.078 120.400 0.126 0.000 2.097 364 K HA -0.103 4.205 4.320 -0.020 0.000 0.206 364 K C 1.849 178.409 176.600 -0.067 0.000 1.049 364 K CA 1.602 57.900 56.287 0.018 0.000 0.933 364 K CB -0.314 32.245 32.500 0.097 0.000 0.717 364 K HN 0.504 nan 8.250 nan 0.000 0.442 365 T N 1.286 115.804 114.554 -0.061 0.000 2.777 365 T HA -0.114 4.224 4.350 -0.020 0.000 0.266 365 T C 1.614 176.207 174.700 -0.178 0.000 1.040 365 T CA 1.232 63.233 62.100 -0.164 0.000 1.141 365 T CB -0.088 68.560 68.868 -0.367 0.000 0.868 365 T HN 0.326 nan 8.240 nan 0.000 0.444 366 E N 0.537 120.660 120.200 -0.129 0.000 2.072 366 E HA -0.060 4.277 4.350 -0.020 0.000 0.191 366 E C 2.122 178.674 176.600 -0.080 0.000 0.985 366 E CA 0.687 57.056 56.400 -0.051 0.000 0.801 366 E CB -0.220 29.517 29.700 0.061 0.000 0.750 366 E HN 0.243 nan 8.360 nan 0.000 0.452 367 L N 0.555 121.671 121.223 -0.178 0.000 2.017 367 L HA -0.076 4.252 4.340 -0.020 0.000 0.208 367 L C 2.246 179.030 176.870 -0.143 0.000 1.073 367 L CA 2.182 56.865 54.840 -0.262 0.000 0.745 367 L CB -0.760 40.935 42.059 -0.607 0.000 0.894 367 L HN 0.119 nan 8.230 nan 0.000 0.432 368 G N -1.253 107.499 108.800 -0.080 0.000 2.440 368 G HA2 -0.282 3.666 3.960 -0.020 0.000 0.218 368 G HA3 -0.282 3.666 3.960 -0.020 0.000 0.218 368 G C 1.564 176.532 174.900 0.113 0.000 1.154 368 G CA 1.035 46.175 45.100 0.067 0.000 0.767 368 G HN 0.556 nan 8.290 nan 0.000 0.552 369 C N 0.104 119.435 119.300 0.052 0.000 2.429 369 C HA 0.075 4.523 4.460 -0.020 0.000 0.277 369 C C 2.873 177.922 174.990 0.098 0.000 1.262 369 C CA 0.462 59.534 59.018 0.089 0.000 1.733 369 C CB -1.101 26.683 27.740 0.072 0.000 2.010 369 C HN 0.425 nan 8.230 nan 0.000 0.483 370 L N 0.317 121.563 121.223 0.039 0.000 2.131 370 L HA -0.144 4.184 4.340 -0.020 0.000 0.210 370 L C 2.846 179.732 176.870 0.026 0.000 1.092 370 L CA 1.421 56.273 54.840 0.019 0.000 0.759 370 L CB -0.460 41.576 42.059 -0.038 0.000 0.903 370 L HN 0.368 nan 8.230 nan 0.000 0.435 371 R N -0.556 119.963 120.500 0.031 0.000 2.090 371 R HA -0.046 4.282 4.340 -0.020 0.000 0.228 371 R C 2.421 178.866 176.300 0.241 0.000 1.110 371 R CA 1.100 57.236 56.100 0.061 0.000 0.973 371 R CB -0.442 29.809 30.300 -0.081 0.000 0.869 371 R HN 0.312 nan 8.270 nan 0.000 0.440 372 A N 1.417 124.401 122.820 0.273 0.000 1.933 372 A HA -0.136 4.172 4.320 -0.020 0.000 0.218 372 A C 2.135 179.872 177.584 0.255 0.000 1.175 372 A CA 1.202 53.370 52.037 0.217 0.000 0.628 372 A CB -0.439 18.706 19.000 0.242 0.000 0.814 372 A HN 0.162 nan 8.150 nan 0.000 0.444 373 I N -0.558 120.150 120.570 0.229 0.000 2.252 373 I HA -0.196 3.962 4.170 -0.020 0.000 0.245 373 I C 2.296 178.514 176.117 0.169 0.000 1.102 373 I CA 1.035 62.473 61.300 0.229 0.000 1.385 373 I CB -0.282 37.830 38.000 0.187 0.000 1.064 373 I HN 0.141 nan 8.210 nan 0.000 0.414 374 V N 0.571 120.542 119.914 0.095 0.000 2.407 374 V HA -0.262 3.846 4.120 -0.020 0.000 0.248 374 V C 2.370 178.479 176.094 0.025 0.000 1.055 374 V CA 1.490 63.815 62.300 0.043 0.000 1.049 374 V CB -0.505 31.316 31.823 -0.003 0.000 0.662 374 V HN 0.346 nan 8.190 nan 0.000 0.455 375 L N -0.588 120.622 121.223 -0.021 0.000 2.083 375 L HA -0.002 4.325 4.340 -0.020 0.000 0.209 375 L C 1.317 178.078 176.870 -0.181 0.000 1.083 375 L CA 1.722 56.463 54.840 -0.166 0.000 0.752 375 L CB -0.460 41.371 42.059 -0.380 0.000 0.899 375 L HN 0.301 nan 8.230 nan 0.000 0.433 376 F N 0.162 120.167 119.950 0.093 0.000 2.733 376 F HA 0.194 4.709 4.527 -0.019 0.000 0.344 376 F C 0.529 176.363 175.800 0.057 0.000 1.179 376 F CA -0.657 57.391 58.000 0.079 0.000 1.316 376 F CB -0.649 38.377 39.000 0.044 0.000 1.577 376 F HN 0.068 nan 8.300 nan 0.000 0.591 377 N N 2.820 121.627 118.700 0.179 0.000 2.420 377 N HA 0.183 4.911 4.740 -0.020 0.000 0.249 377 N C -1.573 174.002 175.510 0.110 0.000 1.033 377 N CA -2.473 50.650 53.050 0.122 0.000 0.944 377 N CB 1.130 39.665 38.487 0.081 0.000 1.113 377 N HN -0.038 nan 8.380 nan 0.000 0.502 378 P HA -0.014 nan 4.420 nan 0.000 0.229 378 P C -0.062 177.271 177.300 0.055 0.000 1.160 378 P CA 0.783 63.924 63.100 0.069 0.000 0.777 378 P CB 0.548 32.281 31.700 0.055 0.000 0.814 379 D N -0.108 120.324 120.400 0.052 0.000 2.347 379 D HA -0.007 4.621 4.640 -0.020 0.000 0.215 379 D C 0.348 176.672 176.300 0.041 0.000 0.976 379 D CA 0.563 54.588 54.000 0.040 0.000 0.884 379 D CB -0.126 40.694 40.800 0.034 0.000 0.915 379 D HN 0.130 nan 8.370 nan 0.000 0.526 380 S N 1.471 117.202 115.700 0.051 0.000 2.515 380 S HA 0.021 4.479 4.470 -0.020 0.000 0.285 380 S C 0.474 175.102 174.600 0.047 0.000 1.265 380 S CA -0.041 58.191 58.200 0.053 0.000 1.079 380 S CB 0.940 64.181 63.200 0.068 0.000 0.877 380 S HN 0.067 nan 8.310 nan 0.000 0.493 381 K N 1.742 122.167 120.400 0.043 0.000 2.451 381 K HA 0.299 4.607 4.320 -0.020 0.000 0.280 381 K C 1.319 177.942 176.600 0.039 0.000 1.020 381 K CA 0.805 57.115 56.287 0.037 0.000 1.008 381 K CB 0.222 32.742 32.500 0.035 0.000 0.917 381 K HN 0.922 nan 8.250 nan 0.000 0.478 382 G N 2.159 110.978 108.800 0.032 0.000 2.176 382 G HA2 -0.240 3.708 3.960 -0.020 0.000 0.253 382 G HA3 -0.240 3.708 3.960 -0.020 0.000 0.253 382 G C -0.238 174.679 174.900 0.028 0.000 0.979 382 G CA -0.426 44.691 45.100 0.029 0.000 0.641 382 G HN 0.444 nan 8.290 nan 0.000 0.530 383 L N 2.464 123.707 121.223 0.032 0.000 2.534 383 L HA 0.435 4.763 4.340 -0.020 0.000 0.271 383 L C 2.084 178.966 176.870 0.020 0.000 1.178 383 L CA 1.152 56.011 54.840 0.031 0.000 0.907 383 L CB 0.974 43.058 42.059 0.041 0.000 1.164 383 L HN 0.563 nan 8.230 nan 0.000 0.482 384 S N 3.483 119.191 115.700 0.012 0.000 2.368 384 S HA -0.109 4.349 4.470 -0.020 0.000 0.225 384 S C 0.962 175.564 174.600 0.004 0.000 1.030 384 S CA 1.048 59.252 58.200 0.006 0.000 0.999 384 S CB -0.175 63.025 63.200 -0.001 0.000 0.844 384 S HN 0.696 nan 8.310 nan 0.000 0.459 385 N N 1.795 120.497 118.700 0.003 0.000 2.804 385 N HA 0.427 5.154 4.740 -0.020 0.000 0.251 385 N C -2.395 173.120 175.510 0.007 0.000 1.250 385 N CA -2.376 50.674 53.050 0.001 0.000 0.820 385 N CB 1.683 40.166 38.487 -0.008 0.000 1.156 385 N HN 0.086 nan 8.380 nan 0.000 0.512 386 P HA -0.031 nan 4.420 nan 0.000 0.223 386 P C 0.927 178.236 177.300 0.015 0.000 1.151 386 P CA 0.640 63.754 63.100 0.022 0.000 0.787 386 P CB 0.329 32.043 31.700 0.023 0.000 0.788 387 A N 0.549 123.370 122.820 0.002 0.000 1.930 387 A HA -0.189 4.119 4.320 -0.020 0.000 0.217 387 A C 2.365 179.932 177.584 -0.029 0.000 1.175 387 A CA 1.819 53.849 52.037 -0.011 0.000 0.627 387 A CB -1.187 17.805 19.000 -0.013 0.000 0.815 387 A HN 0.182 nan 8.150 nan 0.000 0.443 388 E N 0.240 120.423 120.200 -0.027 0.000 2.106 388 E HA -0.114 4.224 4.350 -0.020 0.000 0.192 388 E C 1.698 178.264 176.600 -0.056 0.000 0.984 388 E CA 1.651 58.023 56.400 -0.046 0.000 0.806 388 E CB -0.377 29.303 29.700 -0.034 0.000 0.750 388 E HN 0.306 nan 8.360 nan 0.000 0.458 389 V N 0.691 120.601 119.914 -0.007 0.000 2.307 389 V HA -0.197 3.911 4.120 -0.020 0.000 0.245 389 V C 2.458 178.533 176.094 -0.031 0.000 1.045 389 V CA 2.073 64.394 62.300 0.034 0.000 1.024 389 V CB -0.821 31.073 31.823 0.118 0.000 0.651 389 V HN 0.336 nan 8.190 nan 0.000 0.449 390 E N 0.623 120.808 120.200 -0.025 0.000 2.171 390 E HA -0.251 4.086 4.350 -0.020 0.000 0.197 390 E C 2.169 178.702 176.600 -0.112 0.000 0.997 390 E CA 1.461 57.839 56.400 -0.037 0.000 0.810 390 E CB -0.265 29.426 29.700 -0.015 0.000 0.738 390 E HN 0.592 nan 8.360 nan 0.000 0.467 391 A N 0.612 123.351 122.820 -0.135 0.000 1.858 391 A HA -0.151 4.156 4.320 -0.020 0.000 0.216 391 A C 2.163 179.569 177.584 -0.296 0.000 1.190 391 A CA 1.302 53.227 52.037 -0.186 0.000 0.617 391 A CB -0.678 18.223 19.000 -0.165 0.000 0.827 391 A HN 0.304 nan 8.150 nan 0.000 0.443 392 L N -0.724 120.260 121.223 -0.399 0.000 2.083 392 L HA -0.167 4.161 4.340 -0.020 0.000 0.209 392 L C 2.744 179.194 176.870 -0.700 0.000 1.083 392 L CA 1.689 56.112 54.840 -0.695 0.000 0.752 392 L CB -0.474 40.906 42.059 -1.132 0.000 0.899 392 L HN 0.525 nan 8.230 nan 0.000 0.433 393 R N 0.761 120.982 120.500 -0.466 0.000 2.096 393 R HA -0.202 4.125 4.340 -0.020 0.000 0.235 393 R C 1.962 177.876 176.300 -0.642 0.000 1.127 393 R CA 1.709 57.644 56.100 -0.276 0.000 0.968 393 R CB -0.168 30.095 30.300 -0.061 0.000 0.861 393 R HN 0.410 nan 8.270 nan 0.000 0.440 394 E N 0.383 120.170 120.200 -0.688 0.000 2.110 394 E HA -0.175 4.163 4.350 -0.020 0.000 0.193 394 E C 1.919 178.231 176.600 -0.480 0.000 0.988 394 E CA 1.624 57.517 56.400 -0.846 0.000 0.804 394 E CB 0.113 29.592 29.700 -0.368 0.000 0.745 394 E HN 0.443 nan 8.360 nan 0.000 0.458 395 K N 0.313 120.524 120.400 -0.315 0.000 2.103 395 K HA -0.075 4.233 4.320 -0.020 0.000 0.204 395 K C 2.148 178.698 176.600 -0.083 0.000 1.052 395 K CA 1.060 57.246 56.287 -0.168 0.000 0.945 395 K CB 0.005 32.400 32.500 -0.176 0.000 0.722 395 K HN -0.032 nan 8.250 nan 0.000 0.443 396 V N 1.469 121.318 119.914 -0.109 0.000 2.270 396 V HA -0.260 3.848 4.120 -0.020 0.000 0.245 396 V C 2.329 178.518 176.094 0.158 0.000 1.043 396 V CA 1.718 64.037 62.300 0.031 0.000 1.014 396 V CB -0.917 30.953 31.823 0.078 0.000 0.645 396 V HN 0.348 nan 8.190 nan 0.000 0.447 397 Y N 1.498 121.869 120.300 0.118 0.000 2.616 397 Y HA 0.365 4.903 4.550 -0.020 0.000 0.296 397 Y C 2.085 178.137 175.900 0.253 0.000 1.154 397 Y CA 0.130 58.350 58.100 0.201 0.000 1.325 397 Y CB -1.353 37.207 38.460 0.167 0.000 1.007 397 Y HN 0.114 nan 8.280 nan 0.000 0.542 398 A N 0.425 123.480 122.820 0.393 0.000 1.887 398 A HA -0.023 4.284 4.320 -0.020 0.000 0.212 398 A C 2.337 179.991 177.584 0.116 0.000 1.198 398 A CA 1.127 53.296 52.037 0.219 0.000 0.628 398 A CB -0.930 18.153 19.000 0.140 0.000 0.847 398 A HN 0.395 nan 8.150 nan 0.000 0.449 399 S N 0.060 115.828 115.700 0.112 0.000 2.400 399 S HA -0.154 4.303 4.470 -0.020 0.000 0.232 399 S C 1.799 176.478 174.600 0.131 0.000 1.025 399 S CA 1.463 59.717 58.200 0.090 0.000 0.993 399 S CB -0.400 62.843 63.200 0.072 0.000 0.808 399 S HN 0.417 nan 8.310 nan 0.000 0.478 400 L N 1.897 123.234 121.223 0.190 0.000 2.027 400 L HA -0.013 4.315 4.340 -0.020 0.000 0.206 400 L C 2.347 179.354 176.870 0.228 0.000 1.074 400 L CA 1.825 56.817 54.840 0.255 0.000 0.745 400 L CB -0.672 41.601 42.059 0.356 0.000 0.898 400 L HN 0.260 nan 8.230 nan 0.000 0.433 401 E N -0.803 119.384 120.200 -0.022 0.000 2.118 401 E HA -0.249 4.088 4.350 -0.020 0.000 0.195 401 E C 2.067 178.576 176.600 -0.152 0.000 0.992 401 E CA 1.074 57.188 56.400 -0.478 0.000 0.804 401 E CB -0.122 28.926 29.700 -1.088 0.000 0.741 401 E HN 0.614 nan 8.360 nan 0.000 0.458 402 A N 0.190 122.984 122.820 -0.043 0.000 1.972 402 A HA -0.210 4.098 4.320 -0.020 0.000 0.219 402 A C 1.960 179.593 177.584 0.082 0.000 1.169 402 A CA 1.427 53.468 52.037 0.006 0.000 0.635 402 A CB -0.740 18.265 19.000 0.008 0.000 0.810 402 A HN 0.542 nan 8.150 nan 0.000 0.446 403 Y N -0.391 119.924 120.300 0.024 0.000 2.133 403 Y HA -0.228 4.310 4.550 -0.019 0.000 0.287 403 Y C 2.658 178.632 175.900 0.124 0.000 1.134 403 Y CA 1.610 59.756 58.100 0.077 0.000 1.133 403 Y CB -0.823 37.698 38.460 0.102 0.000 0.987 403 Y HN 0.337 nan 8.280 nan 0.000 0.502 404 C N 0.742 120.193 119.300 0.252 0.000 2.413 404 C HA -0.175 4.273 4.460 -0.020 0.000 0.276 404 C C 2.609 177.653 174.990 0.091 0.000 1.248 404 C CA 1.644 60.807 59.018 0.241 0.000 1.742 404 C CB -0.940 26.959 27.740 0.265 0.000 2.017 404 C HN 0.484 nan 8.230 nan 0.000 0.481 405 K N -0.509 119.908 120.400 0.029 0.000 2.148 405 K HA -0.092 4.215 4.320 -0.020 0.000 0.204 405 K C 1.959 178.550 176.600 -0.015 0.000 1.050 405 K CA 1.030 57.317 56.287 -0.001 0.000 0.942 405 K CB -0.496 31.987 32.500 -0.028 0.000 0.724 405 K HN 0.697 nan 8.250 nan 0.000 0.446 406 H N 0.008 118.985 119.070 -0.155 0.000 2.268 406 H HA 0.035 4.579 4.556 -0.020 0.000 0.313 406 H C 1.827 176.965 175.328 -0.318 0.000 1.056 406 H CA 1.522 57.448 56.048 -0.203 0.000 1.369 406 H CB 0.262 29.897 29.762 -0.211 0.000 1.422 406 H HN -0.020 nan 8.280 nan 0.000 0.520 407 K N -0.325 119.747 120.400 -0.546 0.000 2.280 407 K HA -0.133 4.175 4.320 -0.020 0.000 0.202 407 K C -0.243 175.721 176.600 -1.060 0.000 1.047 407 K CA 1.162 56.874 56.287 -0.958 0.000 0.942 407 K CB 0.144 31.823 32.500 -1.368 0.000 0.739 407 K HN 0.328 nan 8.250 nan 0.000 0.457 408 Y N -0.524 119.658 120.300 -0.198 0.000 2.511 408 Y HA 0.247 4.785 4.550 -0.021 0.000 0.356 408 Y C -2.127 173.724 175.900 -0.082 0.000 1.002 408 Y CA -2.126 55.909 58.100 -0.108 0.000 1.127 408 Y CB 1.334 39.761 38.460 -0.054 0.000 1.137 408 Y HN 0.083 nan 8.280 nan 0.000 0.652 409 P HA -0.159 nan 4.420 nan 0.000 0.226 409 P C 1.057 178.358 177.300 0.001 0.000 1.153 409 P CA 1.261 64.340 63.100 -0.035 0.000 0.777 409 P CB 0.419 32.065 31.700 -0.090 0.000 0.794 410 E N -0.098 120.116 120.200 0.023 0.000 2.479 410 E HA -0.039 4.299 4.350 -0.020 0.000 0.193 410 E C 0.198 176.821 176.600 0.038 0.000 1.049 410 E CA 0.324 56.738 56.400 0.024 0.000 0.870 410 E CB -0.182 29.533 29.700 0.026 0.000 0.944 410 E HN 0.331 nan 8.360 nan 0.000 0.492 411 Q N 1.168 121.004 119.800 0.061 0.000 2.907 411 Q HA 0.232 4.560 4.340 -0.020 0.000 0.262 411 Q C -2.148 173.892 176.000 0.066 0.000 0.997 411 Q CA -1.734 54.106 55.803 0.062 0.000 0.797 411 Q CB 1.788 30.574 28.738 0.080 0.000 1.228 411 Q HN 0.059 nan 8.270 nan 0.000 0.466 412 P HA -0.103 nan 4.420 nan 0.000 0.217 412 P C 1.151 178.493 177.300 0.069 0.000 1.151 412 P CA 0.954 64.084 63.100 0.050 0.000 0.828 412 P CB 0.300 32.019 31.700 0.032 0.000 0.788 413 G N -0.836 107.999 108.800 0.058 0.000 2.985 413 G HA2 -0.073 3.875 3.960 -0.020 0.000 0.209 413 G HA3 -0.073 3.875 3.960 -0.020 0.000 0.209 413 G C 1.575 176.518 174.900 0.071 0.000 1.165 413 G CA -0.184 44.952 45.100 0.059 0.000 0.776 413 G HN 0.152 nan 8.290 nan 0.000 0.541 414 R N -0.505 120.049 120.500 0.091 0.000 2.083 414 R HA -0.115 4.212 4.340 -0.020 0.000 0.237 414 R C 2.050 178.443 176.300 0.155 0.000 1.137 414 R CA 1.393 57.550 56.100 0.096 0.000 0.951 414 R CB -0.391 29.975 30.300 0.110 0.000 0.851 414 R HN 0.313 nan 8.270 nan 0.000 0.434 415 F N 0.897 120.870 119.950 0.038 0.000 2.069 415 F HA -0.165 4.350 4.527 -0.021 0.000 0.298 415 F C 2.113 177.915 175.800 0.004 0.000 1.113 415 F CA 1.715 59.737 58.000 0.036 0.000 1.214 415 F CB -0.742 38.280 39.000 0.035 0.000 0.978 415 F HN 0.114 nan 8.300 nan 0.000 0.474 416 A N -0.232 122.577 122.820 -0.020 0.000 1.969 416 A HA -0.191 4.117 4.320 -0.020 0.000 0.218 416 A C 2.325 179.841 177.584 -0.113 0.000 1.169 416 A CA 1.621 53.571 52.037 -0.145 0.000 0.635 416 A CB -0.798 18.169 19.000 -0.054 0.000 0.810 416 A HN 0.465 nan 8.150 nan 0.000 0.445 417 K N -0.327 120.042 120.400 -0.051 0.000 2.057 417 K HA -0.062 4.246 4.320 -0.020 0.000 0.207 417 K C 1.858 178.421 176.600 -0.063 0.000 1.049 417 K CA 1.313 57.573 56.287 -0.046 0.000 0.931 417 K CB -0.293 32.196 32.500 -0.020 0.000 0.714 417 K HN 0.496 nan 8.250 nan 0.000 0.440 418 L N 0.873 122.060 121.223 -0.060 0.000 2.083 418 L HA -0.191 4.137 4.340 -0.020 0.000 0.209 418 L C 2.092 178.897 176.870 -0.107 0.000 1.083 418 L CA 1.072 55.874 54.840 -0.063 0.000 0.752 418 L CB -0.234 41.811 42.059 -0.023 0.000 0.899 418 L HN 0.233 nan 8.230 nan 0.000 0.433 419 L N -1.123 119.995 121.223 -0.175 0.000 2.492 419 L HA -0.053 4.275 4.340 -0.020 0.000 0.223 419 L C 1.614 178.404 176.870 -0.134 0.000 1.132 419 L CA 0.236 54.965 54.840 -0.185 0.000 0.850 419 L CB -0.138 41.735 42.059 -0.309 0.000 0.966 419 L HN 0.239 nan 8.230 nan 0.000 0.454 420 L N 0.143 121.298 121.223 -0.114 0.000 2.688 420 L HA 0.130 4.458 4.340 -0.020 0.000 0.234 420 L C 1.538 178.362 176.870 -0.076 0.000 1.192 420 L CA -0.119 54.669 54.840 -0.088 0.000 0.984 420 L CB -0.099 41.914 42.059 -0.077 0.000 1.232 420 L HN 0.171 nan 8.230 nan 0.000 0.465 421 R N -0.892 119.559 120.500 -0.080 0.000 2.373 421 R HA 0.224 4.552 4.340 -0.020 0.000 0.221 421 R C 1.808 178.058 176.300 -0.084 0.000 0.893 421 R CA 0.181 56.233 56.100 -0.079 0.000 1.049 421 R CB -0.052 30.200 30.300 -0.080 0.000 1.119 421 R HN 0.278 nan 8.270 nan 0.000 0.535 422 L N 1.334 122.509 121.223 -0.080 0.000 2.046 422 L HA -0.085 4.243 4.340 -0.020 0.000 0.208 422 L C -0.657 176.171 176.870 -0.070 0.000 1.077 422 L CA 1.551 56.346 54.840 -0.074 0.000 0.747 422 L CB -1.399 40.623 42.059 -0.061 0.000 0.896 422 L HN 0.049 nan 8.230 nan 0.000 0.432 423 P HA -0.120 nan 4.420 nan 0.000 0.220 423 P C 1.355 178.617 177.300 -0.063 0.000 1.148 423 P CA 1.481 64.546 63.100 -0.057 0.000 0.803 423 P CB 0.025 31.694 31.700 -0.051 0.000 0.782 424 A N -0.497 122.281 122.820 -0.071 0.000 1.897 424 A HA -0.123 4.185 4.320 -0.020 0.000 0.215 424 A C 2.137 179.664 177.584 -0.095 0.000 1.181 424 A CA 1.136 53.126 52.037 -0.078 0.000 0.620 424 A CB -1.586 17.366 19.000 -0.080 0.000 0.821 424 A HN 0.133 nan 8.150 nan 0.000 0.443 425 L N -0.377 120.784 121.223 -0.104 0.000 2.046 425 L HA -0.126 4.201 4.340 -0.020 0.000 0.208 425 L C 2.477 179.275 176.870 -0.121 0.000 1.077 425 L CA 2.265 57.030 54.840 -0.125 0.000 0.747 425 L CB -0.492 41.493 42.059 -0.122 0.000 0.896 425 L HN 0.410 nan 8.230 nan 0.000 0.432 426 R N -1.128 119.312 120.500 -0.099 0.000 2.081 426 R HA -0.138 4.189 4.340 -0.020 0.000 0.235 426 R C 2.582 178.828 176.300 -0.091 0.000 1.131 426 R CA 1.843 57.887 56.100 -0.093 0.000 0.960 426 R CB -0.855 29.403 30.300 -0.069 0.000 0.856 426 R HN 0.435 nan 8.270 nan 0.000 0.436 427 S N -0.639 115.012 115.700 -0.081 0.000 2.368 427 S HA -0.026 4.432 4.470 -0.020 0.000 0.224 427 S C 1.890 176.441 174.600 -0.081 0.000 1.029 427 S CA 1.257 59.414 58.200 -0.072 0.000 0.988 427 S CB -0.224 62.938 63.200 -0.062 0.000 0.838 427 S HN 0.357 nan 8.310 nan 0.000 0.462 428 I N 1.250 121.763 120.570 -0.095 0.000 2.179 428 I HA -0.091 4.067 4.170 -0.020 0.000 0.242 428 I C 2.638 178.682 176.117 -0.122 0.000 1.088 428 I CA 1.254 62.490 61.300 -0.106 0.000 1.357 428 I CB -0.691 37.239 38.000 -0.117 0.000 1.051 428 I HN 0.441 nan 8.210 nan 0.000 0.409 429 G N 0.542 109.259 108.800 -0.139 0.000 2.442 429 G HA2 -0.198 3.750 3.960 -0.020 0.000 0.219 429 G HA3 -0.198 3.750 3.960 -0.020 0.000 0.219 429 G C 1.694 176.503 174.900 -0.151 0.000 1.141 429 G CA 0.556 45.552 45.100 -0.173 0.000 0.763 429 G HN 0.266 nan 8.290 nan 0.000 0.554 430 L N -0.364 120.792 121.223 -0.111 0.000 2.005 430 L HA -0.022 4.306 4.340 -0.020 0.000 0.207 430 L C 2.811 179.647 176.870 -0.056 0.000 1.072 430 L CA 1.525 56.321 54.840 -0.073 0.000 0.744 430 L CB -0.294 41.731 42.059 -0.057 0.000 0.895 430 L HN 0.159 nan 8.230 nan 0.000 0.433 431 K N -0.403 119.950 120.400 -0.078 0.000 2.097 431 K HA -0.170 4.138 4.320 -0.020 0.000 0.205 431 K C 2.200 178.676 176.600 -0.207 0.000 1.050 431 K CA 1.277 57.502 56.287 -0.103 0.000 0.938 431 K CB -0.701 31.735 32.500 -0.108 0.000 0.718 431 K HN 0.280 nan 8.250 nan 0.000 0.442 432 C N 0.153 119.338 119.300 -0.190 0.000 2.413 432 C HA -0.036 4.412 4.460 -0.020 0.000 0.276 432 C C 2.404 177.329 174.990 -0.109 0.000 1.248 432 C CA 0.725 59.630 59.018 -0.188 0.000 1.742 432 C CB -0.972 26.692 27.740 -0.127 0.000 2.017 432 C HN 0.608 nan 8.230 nan 0.000 0.481 433 L N 0.213 121.399 121.223 -0.063 0.000 2.141 433 L HA -0.118 4.210 4.340 -0.020 0.000 0.209 433 L C 2.611 179.582 176.870 0.168 0.000 1.094 433 L CA 1.871 56.733 54.840 0.038 0.000 0.763 433 L CB -0.594 41.494 42.059 0.049 0.000 0.908 433 L HN 0.485 nan 8.230 nan 0.000 0.437 434 E N -1.242 119.038 120.200 0.133 0.000 2.150 434 E HA -0.248 4.090 4.350 -0.020 0.000 0.193 434 E C 1.911 178.656 176.600 0.241 0.000 0.985 434 E CA 1.022 57.542 56.400 0.199 0.000 0.814 434 E CB 0.159 29.939 29.700 0.134 0.000 0.752 434 E HN 0.537 nan 8.360 nan 0.000 0.466 435 H N 0.234 119.242 119.070 -0.103 0.000 2.284 435 H HA -0.025 4.519 4.556 -0.021 0.000 0.304 435 H C 2.099 177.042 175.328 -0.642 0.000 1.069 435 H CA 1.183 56.999 56.048 -0.388 0.000 1.327 435 H CB -0.526 28.982 29.762 -0.422 0.000 1.387 435 H HN 0.121 nan 8.280 nan 0.000 0.498 436 L N -0.493 120.559 121.223 -0.285 0.000 2.089 436 L HA -0.245 4.082 4.340 -0.020 0.000 0.213 436 L C 2.142 178.953 176.870 -0.099 0.000 1.079 436 L CA 1.320 56.043 54.840 -0.196 0.000 0.758 436 L CB -0.513 41.517 42.059 -0.049 0.000 0.891 436 L HN 0.196 nan 8.230 nan 0.000 0.433 437 F N -1.612 118.335 119.950 -0.003 0.000 2.171 437 F HA -0.267 4.249 4.527 -0.018 0.000 0.300 437 F C 2.275 178.122 175.800 0.078 0.000 1.090 437 F CA 1.236 59.267 58.000 0.052 0.000 1.293 437 F CB -0.253 38.789 39.000 0.069 0.000 1.013 437 F HN -0.018 nan 8.300 nan 0.000 0.486 438 F N -0.049 119.925 119.950 0.041 0.000 2.113 438 F HA -0.186 4.328 4.527 -0.020 0.000 0.297 438 F C 1.942 177.824 175.800 0.136 0.000 1.103 438 F CA 1.308 59.316 58.000 0.014 0.000 1.248 438 F CB -0.694 38.247 39.000 -0.098 0.000 0.999 438 F HN -0.150 nan 8.300 nan 0.000 0.475 439 F N 0.720 120.715 119.950 0.076 0.000 2.216 439 F HA -0.105 4.409 4.527 -0.022 0.000 0.300 439 F C 2.430 178.195 175.800 -0.057 0.000 1.085 439 F CA 1.005 58.985 58.000 -0.034 0.000 1.326 439 F CB -1.564 37.463 39.000 0.045 0.000 1.027 439 F HN 0.005 nan 8.300 nan 0.000 0.497 440 K N 0.616 121.095 120.400 0.132 0.000 2.057 440 K HA -0.164 4.144 4.320 -0.020 0.000 0.206 440 K C 2.185 178.805 176.600 0.033 0.000 1.050 440 K CA 1.042 57.370 56.287 0.068 0.000 0.935 440 K CB -0.457 32.075 32.500 0.053 0.000 0.715 440 K HN 0.268 nan 8.250 nan 0.000 0.439 441 L N 1.554 122.788 121.223 0.018 0.000 2.027 441 L HA -0.090 4.238 4.340 -0.020 0.000 0.206 441 L C 2.095 178.900 176.870 -0.108 0.000 1.074 441 L CA 1.426 56.255 54.840 -0.019 0.000 0.745 441 L CB -0.364 41.717 42.059 0.038 0.000 0.898 441 L HN 0.253 nan 8.230 nan 0.000 0.433 442 I N -0.856 119.555 120.570 -0.264 0.000 2.676 442 I HA -0.008 4.150 4.170 -0.020 0.000 0.259 442 I C 1.554 177.596 176.117 -0.125 0.000 1.194 442 I CA 1.081 62.229 61.300 -0.253 0.000 1.473 442 I CB -0.535 37.185 38.000 -0.467 0.000 1.096 442 I HN 0.585 nan 8.210 nan 0.000 0.443 443 G N 1.905 110.656 108.800 -0.082 0.000 2.168 443 G HA2 -0.345 3.603 3.960 -0.020 0.000 0.263 443 G HA3 -0.345 3.603 3.960 -0.020 0.000 0.263 443 G C 0.353 175.231 174.900 -0.035 0.000 0.977 443 G CA 0.772 45.849 45.100 -0.038 0.000 0.659 443 G HN 0.678 nan 8.290 nan 0.000 0.533 444 D N -0.143 120.226 120.400 -0.052 0.000 2.368 444 D HA 0.276 4.904 4.640 -0.020 0.000 0.218 444 D C 0.702 176.967 176.300 -0.059 0.000 1.112 444 D CA 0.592 54.561 54.000 -0.052 0.000 0.834 444 D CB 0.037 40.802 40.800 -0.059 0.000 0.953 444 D HN 0.233 nan 8.370 nan 0.000 0.505 445 T N 1.439 115.966 114.554 -0.045 0.000 2.779 445 T HA 0.496 4.834 4.350 -0.020 0.000 0.280 445 T C -2.647 172.052 174.700 -0.002 0.000 0.987 445 T CA -1.545 60.526 62.100 -0.047 0.000 0.966 445 T CB 1.718 70.549 68.868 -0.063 0.000 0.933 445 T HN -0.079 nan 8.240 nan 0.000 0.442 446 P HA 0.392 nan 4.420 nan 0.000 0.271 446 P C -0.855 176.461 177.300 0.027 0.000 1.220 446 P CA -0.214 62.891 63.100 0.009 0.000 0.768 446 P CB 0.300 32.002 31.700 0.003 0.000 0.848 447 I N 2.318 122.905 120.570 0.029 0.000 2.478 447 I HA 0.256 4.414 4.170 -0.020 0.000 0.287 447 I C 0.345 176.481 176.117 0.030 0.000 1.042 447 I CA -0.628 60.691 61.300 0.033 0.000 1.067 447 I CB 1.987 40.006 38.000 0.032 0.000 1.233 447 I HN 0.203 nan 8.210 nan 0.000 0.431 448 D N 2.095 122.521 120.400 0.043 0.000 2.414 448 D HA 0.114 4.742 4.640 -0.020 0.000 0.251 448 D C 1.483 177.825 176.300 0.070 0.000 1.252 448 D CA 0.250 54.289 54.000 0.066 0.000 0.999 448 D CB 0.906 41.769 40.800 0.105 0.000 1.093 448 D HN 0.697 nan 8.370 nan 0.000 0.515 449 T N -1.947 112.665 114.554 0.096 0.000 2.708 449 T HA -0.226 4.112 4.350 -0.020 0.000 0.266 449 T C 1.925 176.689 174.700 0.107 0.000 1.037 449 T CA 0.949 63.096 62.100 0.079 0.000 1.146 449 T CB -0.673 68.237 68.868 0.070 0.000 0.865 449 T HN 0.417 nan 8.240 nan 0.000 0.435 450 F N 0.689 120.606 119.950 -0.055 0.000 2.113 450 F HA 0.050 4.567 4.527 -0.016 0.000 0.297 450 F C 2.301 177.946 175.800 -0.258 0.000 1.103 450 F CA 0.373 58.247 58.000 -0.208 0.000 1.248 450 F CB -0.060 38.689 39.000 -0.419 0.000 0.999 450 F HN 0.124 nan 8.300 nan 0.000 0.475 451 L N 0.419 121.602 121.223 -0.067 0.000 2.079 451 L HA -0.254 4.073 4.340 -0.020 0.000 0.210 451 L C 2.266 179.013 176.870 -0.205 0.000 1.081 451 L CA 1.647 56.343 54.840 -0.240 0.000 0.752 451 L CB -0.707 41.283 42.059 -0.115 0.000 0.896 451 L HN 0.230 nan 8.230 nan 0.000 0.433 452 M N -0.483 119.068 119.600 -0.081 0.000 2.213 452 M HA -0.209 4.259 4.480 -0.020 0.000 0.263 452 M C 2.170 178.423 176.300 -0.079 0.000 1.062 452 M CA 1.813 57.072 55.300 -0.069 0.000 1.105 452 M CB -0.398 32.191 32.600 -0.018 0.000 1.385 452 M HN 0.455 nan 8.290 nan 0.000 0.417 453 E N -0.596 119.574 120.200 -0.050 0.000 2.110 453 E HA -0.206 4.132 4.350 -0.020 0.000 0.193 453 E C 1.677 178.217 176.600 -0.100 0.000 0.988 453 E CA 1.351 57.730 56.400 -0.036 0.000 0.804 453 E CB 0.027 29.746 29.700 0.031 0.000 0.745 453 E HN 0.420 nan 8.360 nan 0.000 0.458 454 M N 0.305 119.752 119.600 -0.255 0.000 2.319 454 M HA -0.035 4.433 4.480 -0.020 0.000 0.265 454 M C 1.620 177.804 176.300 -0.192 0.000 1.068 454 M CA 0.961 56.024 55.300 -0.395 0.000 1.118 454 M CB -0.351 31.568 32.600 -1.136 0.000 1.395 454 M HN 0.173 nan 8.290 nan 0.000 0.435 455 L N -0.135 120.964 121.223 -0.208 0.000 2.737 455 L HA 0.153 4.480 4.340 -0.020 0.000 0.236 455 L C -0.099 176.738 176.870 -0.056 0.000 1.219 455 L CA -0.217 54.474 54.840 -0.248 0.000 1.021 455 L CB -0.415 41.378 42.059 -0.444 0.000 1.291 455 L HN 0.072 nan 8.230 nan 0.000 0.470 456 E N 1.128 121.340 120.200 0.020 0.000 2.166 456 E HA 0.487 4.825 4.350 -0.020 0.000 0.275 456 E C -0.014 176.658 176.600 0.121 0.000 0.941 456 E CA -0.443 56.000 56.400 0.072 0.000 0.784 456 E CB 1.599 31.317 29.700 0.030 0.000 1.115 456 E HN 0.216 nan 8.360 nan 0.000 0.399 457 A N 5.891 128.797 122.820 0.143 0.000 2.567 457 A HA 0.051 4.359 4.320 -0.020 0.000 0.263 457 A C -1.355 176.281 177.584 0.088 0.000 1.030 457 A CA -0.899 51.210 52.037 0.120 0.000 0.833 457 A CB -1.236 17.820 19.000 0.093 0.000 0.924 457 A HN 0.600 nan 8.150 nan 0.000 0.518 458 P HA 0.000 nan 4.420 nan 0.000 0.216 458 P CA 0.000 63.145 63.100 0.076 0.000 0.800 458 P CB 0.000 31.739 31.700 0.065 0.000 0.726