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 1njt_1_B DATA FIRST_RESID 302 DATA SEQUENCE TMDEQQSQAV APVYVGGFLA RYDQSPDEAE LLLPRDVVEH WLHAQXXXXX DATA SEQUENCE XXXXALPLNI NHDDTAVVGH VAAMQSVRDG LFCLGCVTSP RFLEIVRRAS DATA SEQUENCE EKSELVSRGP VSPLQPDKVV EFLSGSYAGL SLSSRRCDXX XXXXXXXXXX DATA SEQUENCE TTPFKHVALC SVGRRRGTLA VYGRDPEWVT QRFPDLTAAD RDGLRAQWQR DATA SEQUENCE CXXXXXXXSG DPFRSDSYGL LGNSVDALYI RERLPKLRYD KQLVGVTERE DATA SEQUENCE SYVKA 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 302 T HA 0.000 nan 4.350 nan 0.000 0.228 302 T C 0.000 174.685 174.700 -0.024 0.000 1.109 302 T CA 0.000 62.088 62.100 -0.019 0.000 1.349 302 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 303 M N 1.070 120.655 119.600 -0.026 0.000 2.065 303 M HA -0.100 4.379 4.480 -0.000 0.000 0.259 303 M C 1.469 177.749 176.300 -0.034 0.000 1.069 303 M CA 1.823 57.104 55.300 -0.031 0.000 1.110 303 M CB -0.289 32.292 32.600 -0.031 0.000 1.328 303 M HN 0.554 nan 8.290 nan 0.000 0.405 304 D N 0.028 120.410 120.400 -0.031 0.000 2.263 304 D HA -0.170 4.470 4.640 -0.000 0.000 0.208 304 D C 1.753 178.034 176.300 -0.031 0.000 0.971 304 D CA 1.130 55.111 54.000 -0.031 0.000 0.867 304 D CB -0.227 40.557 40.800 -0.026 0.000 0.929 304 D HN 0.514 nan 8.370 nan 0.000 0.492 305 E N 0.436 120.619 120.200 -0.028 0.000 2.051 305 E HA -0.138 4.212 4.350 -0.000 0.000 0.189 305 E C 1.870 178.451 176.600 -0.032 0.000 0.979 305 E CA 0.631 57.016 56.400 -0.026 0.000 0.803 305 E CB 0.140 29.827 29.700 -0.022 0.000 0.761 305 E HN 0.228 nan 8.360 nan 0.000 0.451 306 Q N 0.171 119.950 119.800 -0.035 0.000 2.119 306 Q HA -0.173 4.166 4.340 -0.000 0.000 0.201 306 Q C 2.278 178.246 176.000 -0.052 0.000 0.972 306 Q CA 1.440 57.218 55.803 -0.042 0.000 0.847 306 Q CB -0.071 28.642 28.738 -0.041 0.000 0.903 306 Q HN 0.363 nan 8.270 nan 0.000 0.433 307 Q N 0.272 120.040 119.800 -0.053 0.000 2.170 307 Q HA -0.139 4.201 4.340 -0.000 0.000 0.203 307 Q C 2.297 178.259 176.000 -0.064 0.000 0.976 307 Q CA 1.564 57.329 55.803 -0.064 0.000 0.858 307 Q CB -0.009 28.691 28.738 -0.062 0.000 0.907 307 Q HN 0.417 nan 8.270 nan 0.000 0.433 308 S N -0.010 115.660 115.700 -0.051 0.000 2.414 308 S HA -0.125 4.344 4.470 -0.000 0.000 0.227 308 S C 1.806 176.378 174.600 -0.047 0.000 1.022 308 S CA 0.560 58.733 58.200 -0.045 0.000 0.958 308 S CB -0.083 63.097 63.200 -0.033 0.000 0.797 308 S HN 0.318 nan 8.310 nan 0.000 0.493 309 Q N 1.025 120.797 119.800 -0.047 0.000 2.123 309 Q HA 0.128 4.468 4.340 -0.000 0.000 0.199 309 Q C 2.548 178.510 176.000 -0.064 0.000 0.966 309 Q CA 1.249 57.023 55.803 -0.048 0.000 0.845 309 Q CB -0.449 28.262 28.738 -0.045 0.000 0.907 309 Q HN 0.775 nan 8.270 nan 0.000 0.439 310 A N 0.317 123.092 122.820 -0.076 0.000 1.930 310 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 310 A C 1.999 179.520 177.584 -0.105 0.000 1.175 310 A CA 0.936 52.914 52.037 -0.098 0.000 0.627 310 A CB -0.353 18.583 19.000 -0.107 0.000 0.815 310 A HN 0.250 nan 8.150 nan 0.000 0.443 311 V N -0.052 119.805 119.914 -0.095 0.000 3.620 311 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 311 V C 1.191 177.242 176.094 -0.072 0.000 1.288 311 V CA 0.307 62.549 62.300 -0.097 0.000 1.178 311 V CB -1.229 30.537 31.823 -0.095 0.000 0.986 311 V HN 0.609 nan 8.190 nan 0.000 0.431 312 A N 1.895 124.678 122.820 -0.061 0.000 2.346 312 A HA 0.532 4.851 4.320 -0.000 0.000 0.252 312 A C -2.013 175.540 177.584 -0.051 0.000 1.089 312 A CA -0.976 51.035 52.037 -0.043 0.000 0.797 312 A CB -0.335 18.647 19.000 -0.029 0.000 1.047 312 A HN 0.382 nan 8.150 nan 0.000 0.494 313 P HA 0.223 nan 4.420 nan 0.000 0.269 313 P C -0.872 176.361 177.300 -0.111 0.000 1.217 313 P CA 0.131 63.162 63.100 -0.114 0.000 0.783 313 P CB 0.448 32.045 31.700 -0.171 0.000 0.898 314 V N 2.526 122.352 119.914 -0.146 0.000 2.577 314 V HA 0.278 4.398 4.120 -0.000 0.000 0.303 314 V C -0.437 175.605 176.094 -0.087 0.000 1.042 314 V CA -0.585 61.699 62.300 -0.028 0.000 0.872 314 V CB 1.218 33.079 31.823 0.063 0.000 0.998 314 V HN 0.386 nan 8.190 nan 0.000 0.423 315 Y N 2.767 123.100 120.300 0.055 0.000 2.335 315 Y HA 0.700 5.250 4.550 -0.000 0.000 0.323 315 Y C 0.239 176.159 175.900 0.034 0.000 1.224 315 Y CA -0.403 57.698 58.100 0.001 0.000 1.241 315 Y CB 1.927 40.345 38.460 -0.070 0.000 1.235 315 Y HN 0.444 nan 8.280 nan 0.000 0.492 316 V N 1.827 121.788 119.914 0.078 0.000 2.760 316 V HA 0.944 5.064 4.120 -0.000 0.000 0.309 316 V C -0.613 175.408 176.094 -0.121 0.000 1.077 316 V CA -0.193 62.017 62.300 -0.150 0.000 0.910 316 V CB 1.712 33.299 31.823 -0.393 0.000 1.008 316 V HN 0.874 nan 8.190 nan 0.000 0.424 317 G N 2.774 111.508 108.800 -0.109 0.000 2.694 317 G HA2 0.927 4.887 3.960 -0.000 0.000 0.290 317 G HA3 0.927 4.887 3.960 -0.000 0.000 0.290 317 G C -0.363 174.312 174.900 -0.374 0.000 1.386 317 G CA -0.290 44.679 45.100 -0.217 0.000 0.872 317 G HN 1.760 nan 8.290 nan 0.000 0.475 318 G N -1.468 106.576 108.800 -1.260 0.000 2.339 318 G HA2 0.449 4.409 3.960 -0.000 0.000 0.302 318 G HA3 0.449 4.409 3.960 -0.000 0.000 0.302 318 G C -1.473 172.656 174.900 -1.285 0.000 1.425 318 G CA -1.012 43.447 45.100 -1.068 0.000 0.899 318 G HN 0.571 nan 8.290 nan 0.000 0.619 319 F N 0.414 119.985 119.950 -0.632 0.000 2.412 319 F HA 0.457 4.984 4.527 -0.001 0.000 0.348 319 F C 1.798 177.437 175.800 -0.268 0.000 1.102 319 F CA -0.440 57.326 58.000 -0.391 0.000 1.196 319 F CB 1.368 40.263 39.000 -0.176 0.000 1.144 319 F HN 0.270 nan 8.300 nan 0.000 0.541 320 L N 2.412 123.579 121.223 -0.092 0.000 2.375 320 L HA 0.332 4.672 4.340 -0.000 0.000 0.215 320 L C 0.617 177.505 176.870 0.030 0.000 1.108 320 L CA 0.262 55.074 54.840 -0.046 0.000 0.830 320 L CB -0.158 41.855 42.059 -0.076 0.000 0.959 320 L HN 0.691 nan 8.230 nan 0.000 0.457 321 A N -0.218 122.626 122.820 0.039 0.000 2.594 321 A HA 0.619 4.938 4.320 -0.000 0.000 0.296 321 A C -1.050 176.475 177.584 -0.098 0.000 1.061 321 A CA -0.644 51.397 52.037 0.007 0.000 0.689 321 A CB 1.319 20.338 19.000 0.031 0.000 1.280 321 A HN -0.021 nan 8.150 nan 0.000 0.406 322 R N 1.792 122.222 120.500 -0.117 0.000 2.360 322 R HA 0.326 4.665 4.340 -0.000 0.000 0.318 322 R C -0.329 175.908 176.300 -0.105 0.000 0.950 322 R CA -0.496 55.472 56.100 -0.219 0.000 0.837 322 R CB 0.769 30.961 30.300 -0.180 0.000 1.165 322 R HN 0.821 nan 8.270 nan 0.000 0.458 323 Y N 1.163 121.474 120.300 0.018 0.000 2.315 323 Y HA -0.218 4.331 4.550 -0.001 0.000 0.288 323 Y C 1.832 177.734 175.900 0.004 0.000 1.154 323 Y CA 1.217 59.327 58.100 0.016 0.000 1.229 323 Y CB -0.150 38.322 38.460 0.021 0.000 0.980 323 Y HN 0.552 nan 8.280 nan 0.000 0.540 324 D N -0.767 119.704 120.400 0.118 0.000 2.336 324 D HA -0.028 4.612 4.640 -0.000 0.000 0.228 324 D C -0.216 176.118 176.300 0.058 0.000 1.120 324 D CA 0.182 54.226 54.000 0.073 0.000 0.839 324 D CB 0.002 40.825 40.800 0.038 0.000 0.932 324 D HN 0.204 nan 8.370 nan 0.000 0.509 325 Q N 0.702 120.540 119.800 0.063 0.000 2.333 325 Q HA 0.237 4.577 4.340 -0.000 0.000 0.265 325 Q C -0.882 175.155 176.000 0.062 0.000 0.989 325 Q CA -0.433 55.410 55.803 0.067 0.000 0.842 325 Q CB 2.171 30.952 28.738 0.073 0.000 1.262 325 Q HN 0.021 nan 8.270 nan 0.000 0.451 326 S N 4.731 120.460 115.700 0.049 0.000 2.416 326 S HA 0.357 4.827 4.470 -0.000 0.000 0.287 326 S C -1.843 172.775 174.600 0.030 0.000 1.139 326 S CA -1.019 57.203 58.200 0.037 0.000 1.058 326 S CB 0.218 63.434 63.200 0.027 0.000 0.967 326 S HN 0.303 nan 8.310 nan 0.000 0.495 327 P HA 0.150 nan 4.420 nan 0.000 0.268 327 P C -0.199 177.110 177.300 0.016 0.000 1.208 327 P CA -0.226 62.892 63.100 0.029 0.000 0.777 327 P CB 0.499 32.222 31.700 0.038 0.000 0.875 328 D N -0.675 119.730 120.400 0.009 0.000 2.349 328 D HA 0.007 4.646 4.640 -0.000 0.000 0.224 328 D C 0.073 176.379 176.300 0.009 0.000 1.029 328 D CA 0.660 54.661 54.000 0.002 0.000 0.879 328 D CB 0.094 40.889 40.800 -0.007 0.000 0.906 328 D HN 0.299 nan 8.370 nan 0.000 0.528 329 E N -0.439 119.771 120.200 0.016 0.000 2.290 329 E HA 0.448 4.798 4.350 -0.000 0.000 0.274 329 E C 0.143 176.756 176.600 0.022 0.000 0.889 329 E CA -0.612 55.799 56.400 0.018 0.000 0.760 329 E CB 2.201 31.913 29.700 0.020 0.000 1.206 329 E HN -0.001 nan 8.360 nan 0.000 0.419 330 A N 3.254 126.086 122.820 0.019 0.000 1.940 330 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 330 A C 1.599 179.199 177.584 0.026 0.000 1.176 330 A CA 2.074 54.123 52.037 0.021 0.000 0.631 330 A CB -0.535 18.475 19.000 0.017 0.000 0.814 330 A HN 0.695 nan 8.150 nan 0.000 0.446 331 E N 0.134 120.351 120.200 0.027 0.000 2.331 331 E HA -0.123 4.226 4.350 -0.000 0.000 0.199 331 E C 1.366 177.992 176.600 0.044 0.000 1.008 331 E CA 1.064 57.484 56.400 0.033 0.000 0.843 331 E CB -0.416 29.300 29.700 0.027 0.000 0.761 331 E HN 0.644 nan 8.360 nan 0.000 0.507 332 L N 0.713 121.962 121.223 0.042 0.000 2.592 332 L HA 0.092 4.431 4.340 -0.000 0.000 0.227 332 L C 0.433 177.337 176.870 0.056 0.000 1.127 332 L CA -0.467 54.405 54.840 0.054 0.000 0.884 332 L CB 0.051 42.141 42.059 0.050 0.000 1.065 332 L HN 0.187 nan 8.230 nan 0.000 0.457 333 L N 1.593 122.842 121.223 0.044 0.000 2.540 333 L HA -0.020 4.319 4.340 -0.000 0.000 0.276 333 L C -0.164 176.723 176.870 0.029 0.000 1.212 333 L CA 0.816 55.678 54.840 0.036 0.000 0.893 333 L CB 0.751 42.822 42.059 0.019 0.000 1.138 333 L HN 0.038 nan 8.230 nan 0.000 0.491 334 L N 7.316 128.565 121.223 0.043 0.000 2.440 334 L HA 0.436 4.776 4.340 -0.000 0.000 0.261 334 L C -2.245 174.676 176.870 0.085 0.000 1.382 334 L CA -0.907 53.948 54.840 0.024 0.000 0.871 334 L CB 1.181 43.294 42.059 0.090 0.000 1.052 334 L HN 0.379 nan 8.230 nan 0.000 0.509 335 P HA 0.159 nan 4.420 nan 0.000 0.272 335 P C 0.537 177.709 177.300 -0.213 0.000 1.240 335 P CA -0.368 62.684 63.100 -0.081 0.000 0.791 335 P CB 1.111 32.740 31.700 -0.118 0.000 0.978 336 R N 1.353 121.479 120.500 -0.623 0.000 2.094 336 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 336 R C 1.670 177.802 176.300 -0.280 0.000 1.137 336 R CA 2.618 58.265 56.100 -0.755 0.000 0.943 336 R CB -0.732 28.976 30.300 -0.987 0.000 0.850 336 R HN 0.586 nan 8.270 nan 0.000 0.433 337 D N 0.028 120.291 120.400 -0.228 0.000 2.116 337 D HA -0.166 4.473 4.640 -0.000 0.000 0.193 337 D C 1.961 178.193 176.300 -0.114 0.000 0.998 337 D CA 1.688 55.611 54.000 -0.129 0.000 0.836 337 D CB -0.762 39.971 40.800 -0.112 0.000 0.951 337 D HN 0.220 nan 8.370 nan 0.000 0.449 338 V N 0.686 120.466 119.914 -0.224 0.000 2.261 338 V HA -0.234 3.885 4.120 -0.000 0.000 0.246 338 V C 2.965 178.753 176.094 -0.511 0.000 1.047 338 V CA 1.583 63.602 62.300 -0.468 0.000 1.015 338 V CB -0.632 30.769 31.823 -0.703 0.000 0.642 338 V HN 0.142 nan 8.190 nan 0.000 0.446 339 V N 0.053 119.819 119.914 -0.246 0.000 2.252 339 V HA -0.334 3.785 4.120 -0.000 0.000 0.249 339 V C 2.470 178.698 176.094 0.223 0.000 1.056 339 V CA 2.432 64.789 62.300 0.095 0.000 1.022 339 V CB -0.745 31.244 31.823 0.276 0.000 0.641 339 V HN 0.624 nan 8.190 nan 0.000 0.445 340 E N -1.113 119.172 120.200 0.143 0.000 2.110 340 E HA -0.253 4.096 4.350 -0.000 0.000 0.193 340 E C 2.133 178.892 176.600 0.266 0.000 0.988 340 E CA 1.408 57.916 56.400 0.180 0.000 0.804 340 E CB -0.274 29.481 29.700 0.092 0.000 0.745 340 E HN 0.803 nan 8.360 nan 0.000 0.458 341 H N -0.611 118.524 119.070 0.108 0.000 2.299 341 H HA -0.155 4.400 4.556 -0.000 0.000 0.302 341 H C 1.674 177.201 175.328 0.332 0.000 1.078 341 H CA 1.159 57.315 56.048 0.181 0.000 1.323 341 H CB 0.039 29.862 29.762 0.102 0.000 1.381 341 H HN 0.188 nan 8.280 nan 0.000 0.498 342 W N 1.294 122.566 121.300 -0.046 0.000 2.338 342 W HA -0.155 4.505 4.660 -0.000 0.000 0.304 342 W C 2.584 179.171 176.519 0.113 0.000 1.212 342 W CA 0.539 57.776 57.345 -0.181 0.000 1.264 342 W CB -0.975 28.250 29.460 -0.391 0.000 1.142 342 W HN 0.279 nan 8.180 nan 0.000 0.512 343 L N -1.385 120.163 121.223 0.542 0.000 2.046 343 L HA -0.265 4.075 4.340 -0.000 0.000 0.208 343 L C 2.570 179.658 176.870 0.364 0.000 1.077 343 L CA 1.925 57.048 54.840 0.471 0.000 0.747 343 L CB -1.144 41.128 42.059 0.355 0.000 0.896 343 L HN 0.142 nan 8.230 nan 0.000 0.432 344 H N -0.464 118.743 119.070 0.229 0.000 2.387 344 H HA -0.160 4.395 4.556 -0.000 0.000 0.299 344 H C 2.026 177.446 175.328 0.153 0.000 1.090 344 H CA 0.926 57.081 56.048 0.178 0.000 1.332 344 H CB 0.385 30.262 29.762 0.190 0.000 1.386 344 H HN 0.397 nan 8.280 nan 0.000 0.516 345 A N 1.033 123.925 122.820 0.121 0.000 1.889 345 A HA -0.130 4.190 4.320 -0.000 0.000 0.209 345 A C 1.398 178.995 177.584 0.022 0.000 1.315 345 A CA 0.796 52.820 52.037 -0.022 0.000 0.611 345 A CB -1.056 17.904 19.000 -0.067 0.000 0.950 345 A HN 0.627 nan 8.150 nan 0.000 0.477 357 L N 3.570 124.855 121.223 0.104 0.000 2.490 357 L HA 0.348 4.688 4.340 -0.000 0.000 0.274 357 L C -1.629 175.313 176.870 0.119 0.000 1.201 357 L CA -0.767 54.138 54.840 0.110 0.000 0.869 357 L CB -0.386 41.734 42.059 0.101 0.000 1.123 357 L HN 0.554 nan 8.230 nan 0.000 0.484 358 P HA 0.151 nan 4.420 nan 0.000 0.277 358 P C -0.879 176.446 177.300 0.042 0.000 1.240 358 P CA -0.518 62.626 63.100 0.072 0.000 0.798 358 P CB 1.258 32.976 31.700 0.030 0.000 0.979 359 L N 3.125 124.338 121.223 -0.017 0.000 2.305 359 L HA 0.359 4.698 4.340 -0.000 0.000 0.284 359 L C -0.001 176.781 176.870 -0.146 0.000 1.013 359 L CA -0.463 54.331 54.840 -0.077 0.000 0.819 359 L CB 0.943 42.936 42.059 -0.110 0.000 1.227 359 L HN 0.557 nan 8.230 nan 0.000 0.417 360 N N 4.462 123.048 118.700 -0.190 0.000 2.629 360 N HA 0.492 5.232 4.740 -0.000 0.000 0.279 360 N C -1.170 174.161 175.510 -0.297 0.000 1.344 360 N CA -0.848 52.049 53.050 -0.255 0.000 0.789 360 N CB 1.192 39.508 38.487 -0.285 0.000 1.508 360 N HN 0.162 nan 8.380 nan 0.000 0.516 361 I N 1.081 121.469 120.570 -0.302 0.000 2.325 361 I HA 0.214 4.383 4.170 -0.000 0.000 0.291 361 I C 0.835 176.844 176.117 -0.180 0.000 1.019 361 I CA 0.058 61.169 61.300 -0.315 0.000 1.302 361 I CB -0.519 37.308 38.000 -0.289 0.000 1.401 361 I HN 0.928 nan 8.210 nan 0.000 0.485 362 N N 6.339 124.946 118.700 -0.156 0.000 2.702 362 N HA -0.257 4.482 4.740 -0.000 0.000 0.255 362 N C 0.208 175.721 175.510 0.006 0.000 0.983 362 N CA 0.597 53.615 53.050 -0.053 0.000 0.768 362 N CB -0.603 37.938 38.487 0.089 0.000 0.918 362 N HN 0.758 nan 8.380 nan 0.000 0.540 363 H N -2.850 116.226 119.070 0.011 0.000 3.211 363 H HA -0.200 4.356 4.556 -0.000 0.000 0.240 363 H C -0.240 175.037 175.328 -0.084 0.000 1.148 363 H CA 1.440 57.494 56.048 0.010 0.000 1.160 363 H CB -1.359 28.487 29.762 0.141 0.000 1.232 363 H HN 0.527 nan 8.280 nan 0.000 0.321 364 D N 1.942 122.319 120.400 -0.038 0.000 2.352 364 D HA 0.073 4.712 4.640 -0.000 0.000 0.245 364 D C 0.895 177.108 176.300 -0.145 0.000 1.224 364 D CA 0.061 54.023 54.000 -0.063 0.000 0.879 364 D CB 0.500 41.266 40.800 -0.057 0.000 1.057 364 D HN 0.369 nan 8.370 nan 0.000 0.491 365 D N 1.006 121.325 120.400 -0.134 0.000 2.378 365 D HA -0.169 4.471 4.640 -0.000 0.000 0.222 365 D C 1.377 177.584 176.300 -0.156 0.000 0.980 365 D CA 0.864 54.769 54.000 -0.159 0.000 0.907 365 D CB -0.320 40.414 40.800 -0.111 0.000 0.899 365 D HN 0.365 nan 8.370 nan 0.000 0.527 366 T N -4.004 110.449 114.554 -0.169 0.000 3.086 366 T HA 0.457 4.807 4.350 -0.000 0.000 0.250 366 T C 1.069 175.535 174.700 -0.391 0.000 1.074 366 T CA -0.082 61.884 62.100 -0.223 0.000 0.988 366 T CB 0.172 68.928 68.868 -0.186 0.000 0.988 366 T HN 0.196 nan 8.240 nan 0.000 0.530 367 A N 1.220 123.840 122.820 -0.334 0.000 2.985 367 A HA 0.662 4.982 4.320 -0.000 0.000 0.303 367 A C 0.039 177.508 177.584 -0.192 0.000 1.048 367 A CA -0.517 51.287 52.037 -0.389 0.000 1.016 367 A CB 0.075 18.953 19.000 -0.203 0.000 1.118 367 A HN 0.352 nan 8.150 nan 0.000 0.529 368 V N 1.264 121.087 119.914 -0.151 0.000 2.488 368 V HA 0.171 4.290 4.120 -0.000 0.000 0.277 368 V C 1.343 177.448 176.094 0.018 0.000 1.046 368 V CA 0.568 62.815 62.300 -0.089 0.000 0.986 368 V CB 1.228 33.008 31.823 -0.070 0.000 0.989 368 V HN 0.691 nan 8.190 nan 0.000 0.475 369 V N 1.657 121.494 119.914 -0.129 0.000 3.477 369 V HA 0.821 4.940 4.120 -0.000 0.000 0.297 369 V C 0.612 176.636 176.094 -0.116 0.000 1.433 369 V CA 0.890 63.066 62.300 -0.206 0.000 1.052 369 V CB -0.016 31.368 31.823 -0.732 0.000 0.895 369 V HN 1.027 nan 8.190 nan 0.000 0.438 370 G N 0.259 109.014 108.800 -0.074 0.000 2.435 370 G HA2 0.468 4.428 3.960 -0.000 0.000 0.228 370 G HA3 0.468 4.428 3.960 -0.000 0.000 0.228 370 G C -1.232 173.685 174.900 0.029 0.000 1.198 370 G CA -0.023 45.057 45.100 -0.033 0.000 0.948 370 G HN 0.997 nan 8.290 nan 0.000 0.487 371 H N -1.693 117.353 119.070 -0.040 0.000 2.990 371 H HA 0.703 5.258 4.556 -0.001 0.000 0.343 371 H C -1.481 173.843 175.328 -0.006 0.000 1.270 371 H CA -0.799 55.240 56.048 -0.014 0.000 1.118 371 H CB 1.277 31.043 29.762 0.005 0.000 1.861 371 H HN 0.534 nan 8.280 nan 0.000 0.544 372 V N 1.344 121.301 119.914 0.071 0.000 2.432 372 V HA 0.325 4.445 4.120 -0.000 0.000 0.275 372 V C 1.235 177.435 176.094 0.176 0.000 1.043 372 V CA 0.340 62.655 62.300 0.024 0.000 0.925 372 V CB 0.590 32.424 31.823 0.018 0.000 0.985 372 V HN 0.988 nan 8.190 nan 0.000 0.466 373 A N 4.033 126.936 122.820 0.140 0.000 2.095 373 A HA 0.748 5.068 4.320 -0.000 0.000 0.212 373 A C 0.944 178.678 177.584 0.250 0.000 1.162 373 A CA 0.820 53.030 52.037 0.289 0.000 0.753 373 A CB 0.184 19.384 19.000 0.333 0.000 0.840 373 A HN 1.258 nan 8.150 nan 0.000 0.468 374 A N -1.133 121.792 122.820 0.175 0.000 2.577 374 A HA 0.708 5.027 4.320 -0.000 0.000 0.297 374 A C -1.053 176.571 177.584 0.067 0.000 1.060 374 A CA -0.278 51.851 52.037 0.154 0.000 0.697 374 A CB 0.752 19.912 19.000 0.266 0.000 1.281 374 A HN 0.172 nan 8.150 nan 0.000 0.402 375 M N 1.186 120.803 119.600 0.029 0.000 2.393 375 M HA 0.601 5.081 4.480 -0.000 0.000 0.299 375 M C -0.916 175.384 176.300 0.001 0.000 1.103 375 M CA -0.311 54.964 55.300 -0.043 0.000 0.910 375 M CB 2.541 35.047 32.600 -0.157 0.000 1.659 375 M HN 0.838 nan 8.290 nan 0.000 0.445 376 Q N 1.291 121.097 119.800 0.009 0.000 2.295 376 Q HA 0.444 4.784 4.340 -0.000 0.000 0.268 376 Q C -1.563 174.466 176.000 0.049 0.000 1.010 376 Q CA -0.357 55.465 55.803 0.032 0.000 0.856 376 Q CB 2.479 31.229 28.738 0.020 0.000 1.349 376 Q HN 0.631 nan 8.270 nan 0.000 0.412 377 S N 2.848 118.605 115.700 0.095 0.000 2.489 377 S HA 0.704 5.174 4.470 -0.000 0.000 0.277 377 S C -0.316 174.382 174.600 0.163 0.000 1.230 377 S CA -0.115 58.191 58.200 0.176 0.000 1.053 377 S CB 0.111 63.449 63.200 0.230 0.000 0.955 377 S HN 0.629 nan 8.310 nan 0.000 0.488 378 V N 3.934 123.971 119.914 0.206 0.000 3.164 378 V HA 0.640 4.760 4.120 -0.000 0.000 0.313 378 V C 1.511 177.758 176.094 0.256 0.000 1.188 378 V CA -1.000 61.405 62.300 0.175 0.000 1.058 378 V CB 1.151 33.041 31.823 0.113 0.000 1.110 378 V HN 0.922 nan 8.190 nan 0.000 0.453 379 R N -0.277 120.330 120.500 0.179 0.000 2.140 379 R HA -0.204 4.136 4.340 -0.000 0.000 0.250 379 R C 1.335 177.770 176.300 0.225 0.000 1.150 379 R CA 2.807 59.009 56.100 0.170 0.000 0.966 379 R CB -0.258 30.102 30.300 0.099 0.000 0.869 379 R HN 0.932 nan 8.270 nan 0.000 0.445 380 D N -1.381 119.127 120.400 0.181 0.000 2.367 380 D HA 0.194 4.834 4.640 -0.000 0.000 0.207 380 D C 0.718 176.938 176.300 -0.134 0.000 1.034 380 D CA 1.057 55.084 54.000 0.045 0.000 0.861 380 D CB 1.170 41.889 40.800 -0.135 0.000 0.943 380 D HN 0.493 nan 8.370 nan 0.000 0.515 381 G N 0.161 108.892 108.800 -0.115 0.000 2.333 381 G HA2 0.233 4.193 3.960 -0.000 0.000 0.288 381 G HA3 0.233 4.193 3.960 -0.000 0.000 0.288 381 G C -2.080 172.696 174.900 -0.207 0.000 1.286 381 G CA -0.936 43.686 45.100 -0.798 0.000 0.865 381 G HN 0.067 nan 8.290 nan 0.000 0.506 382 L N 0.850 121.968 121.223 -0.176 0.000 2.260 382 L HA 0.830 5.169 4.340 -0.000 0.000 0.289 382 L C -0.936 175.867 176.870 -0.111 0.000 1.057 382 L CA -0.926 53.901 54.840 -0.022 0.000 0.811 382 L CB 0.469 42.536 42.059 0.012 0.000 1.184 382 L HN 0.504 nan 8.230 nan 0.000 0.429 383 F N 6.151 125.851 119.950 -0.416 0.000 2.450 383 F HA 0.674 5.201 4.527 -0.000 0.000 0.332 383 F C -0.072 175.464 175.800 -0.440 0.000 1.093 383 F CA -0.606 56.950 58.000 -0.740 0.000 1.003 383 F CB 1.149 39.487 39.000 -1.104 0.000 1.151 383 F HN 0.806 nan 8.300 nan 0.000 0.474 384 C N 7.094 125.880 119.300 -0.857 0.000 2.994 384 C HA 0.832 5.292 4.460 -0.000 0.000 0.304 384 C C -2.025 172.701 174.990 -0.441 0.000 1.273 384 C CA -0.999 57.773 59.018 -0.411 0.000 1.537 384 C CB 1.437 28.985 27.740 -0.320 0.000 2.001 384 C HN 0.945 nan 8.230 nan 0.000 0.471 385 L N 2.858 124.011 121.223 -0.116 0.000 2.406 385 L HA 0.785 5.125 4.340 -0.000 0.000 0.272 385 L C 0.068 176.919 176.870 -0.032 0.000 0.980 385 L CA 0.488 55.305 54.840 -0.039 0.000 0.831 385 L CB 1.164 43.288 42.059 0.109 0.000 1.253 385 L HN 1.265 nan 8.230 nan 0.000 0.406 386 G N 2.789 111.544 108.800 -0.074 0.000 2.788 386 G HA2 0.601 4.561 3.960 -0.000 0.000 0.293 386 G HA3 0.601 4.561 3.960 -0.000 0.000 0.293 386 G C -1.568 173.232 174.900 -0.167 0.000 1.305 386 G CA -0.453 44.569 45.100 -0.131 0.000 1.005 386 G HN 0.665 nan 8.290 nan 0.000 0.496 387 C N 0.595 119.665 119.300 -0.383 0.000 2.505 387 C HA 0.567 5.027 4.460 -0.000 0.000 0.342 387 C C -0.399 174.364 174.990 -0.377 0.000 1.121 387 C CA -0.521 58.191 59.018 -0.510 0.000 1.306 387 C CB 0.201 27.512 27.740 -0.715 0.000 1.897 387 C HN 0.538 nan 8.230 nan 0.000 0.446 388 V N 6.947 126.725 119.914 -0.227 0.000 2.405 388 V HA 0.286 4.406 4.120 -0.000 0.000 0.264 388 V C 1.437 177.471 176.094 -0.100 0.000 1.048 388 V CA 0.952 63.193 62.300 -0.099 0.000 0.966 388 V CB 0.855 32.712 31.823 0.058 0.000 1.015 388 V HN 1.015 nan 8.190 nan 0.000 0.477 389 T N -0.176 114.339 114.554 -0.064 0.000 2.959 389 T HA 0.079 4.429 4.350 -0.000 0.000 0.254 389 T C 1.034 175.738 174.700 0.007 0.000 1.003 389 T CA 0.405 62.487 62.100 -0.030 0.000 0.950 389 T CB 0.281 69.156 68.868 0.012 0.000 1.090 389 T HN 0.509 nan 8.240 nan 0.000 0.503 390 S N 3.269 118.983 115.700 0.024 0.000 2.571 390 S HA 0.170 4.640 4.470 -0.000 0.000 0.297 390 S C -1.496 173.109 174.600 0.008 0.000 1.234 390 S CA -1.011 57.210 58.200 0.035 0.000 1.120 390 S CB 0.706 63.933 63.200 0.045 0.000 0.923 390 S HN 0.107 nan 8.310 nan 0.000 0.504 391 P HA -0.046 nan 4.420 nan 0.000 0.216 391 P C 1.363 178.616 177.300 -0.080 0.000 1.153 391 P CA 1.071 64.148 63.100 -0.039 0.000 0.848 391 P CB 0.142 31.830 31.700 -0.020 0.000 0.787 392 R N -1.798 118.664 120.500 -0.064 0.000 2.073 392 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 392 R C 2.230 178.350 176.300 -0.300 0.000 1.134 392 R CA 1.381 57.417 56.100 -0.106 0.000 0.952 392 R CB -1.076 29.246 30.300 0.037 0.000 0.850 392 R HN 0.181 nan 8.270 nan 0.000 0.433 393 F N 1.302 120.850 119.950 -0.670 0.000 2.134 393 F HA -0.123 4.404 4.527 -0.001 0.000 0.299 393 F C 1.756 177.302 175.800 -0.423 0.000 1.097 393 F CA 1.385 58.874 58.000 -0.851 0.000 1.264 393 F CB -0.207 38.253 39.000 -0.900 0.000 1.001 393 F HN -0.097 nan 8.300 nan 0.000 0.479 394 L N 0.057 121.079 121.223 -0.334 0.000 2.083 394 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 394 L C 2.445 179.102 176.870 -0.355 0.000 1.083 394 L CA 1.672 56.301 54.840 -0.350 0.000 0.752 394 L CB -0.802 41.162 42.059 -0.157 0.000 0.899 394 L HN 0.168 nan 8.230 nan 0.000 0.433 395 E N 1.083 121.114 120.200 -0.281 0.000 2.077 395 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 395 E C 2.041 178.461 176.600 -0.300 0.000 0.989 395 E CA 1.450 57.707 56.400 -0.239 0.000 0.800 395 E CB -0.236 29.364 29.700 -0.167 0.000 0.746 395 E HN 0.422 nan 8.360 nan 0.000 0.452 396 I N -0.274 120.078 120.570 -0.362 0.000 2.179 396 I HA -0.258 3.911 4.170 -0.000 0.000 0.242 396 I C 2.264 178.081 176.117 -0.500 0.000 1.088 396 I CA 0.933 62.008 61.300 -0.375 0.000 1.357 396 I CB -0.270 37.518 38.000 -0.353 0.000 1.051 396 I HN 0.046 nan 8.210 nan 0.000 0.409 397 V N 0.709 120.228 119.914 -0.659 0.000 2.343 397 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 397 V C 2.657 178.374 176.094 -0.628 0.000 1.051 397 V CA 1.722 63.566 62.300 -0.760 0.000 1.036 397 V CB -0.822 30.569 31.823 -0.720 0.000 0.654 397 V HN 0.408 nan 8.190 nan 0.000 0.451 398 R N 0.147 120.385 120.500 -0.435 0.000 2.080 398 R HA -0.168 4.171 4.340 -0.000 0.000 0.236 398 R C 2.545 178.659 176.300 -0.310 0.000 1.137 398 R CA 1.761 57.671 56.100 -0.316 0.000 0.943 398 R CB -0.316 29.842 30.300 -0.236 0.000 0.846 398 R HN 0.444 nan 8.270 nan 0.000 0.431 399 R N -0.277 120.039 120.500 -0.308 0.000 2.081 399 R HA -0.100 4.239 4.340 -0.000 0.000 0.235 399 R C 2.244 178.365 176.300 -0.298 0.000 1.131 399 R CA 1.400 57.346 56.100 -0.257 0.000 0.960 399 R CB -0.489 29.677 30.300 -0.223 0.000 0.856 399 R HN 0.264 nan 8.270 nan 0.000 0.436 400 A N 1.441 123.988 122.820 -0.456 0.000 1.898 400 A HA -0.174 4.145 4.320 -0.000 0.000 0.216 400 A C 2.335 179.645 177.584 -0.457 0.000 1.181 400 A CA 1.859 53.588 52.037 -0.514 0.000 0.620 400 A CB -0.589 17.892 19.000 -0.864 0.000 0.819 400 A HN 0.464 nan 8.150 nan 0.000 0.442 401 S N 0.062 115.421 115.700 -0.568 0.000 2.402 401 S HA -0.210 4.260 4.470 -0.000 0.000 0.233 401 S C 1.452 175.993 174.600 -0.097 0.000 1.030 401 S CA 1.520 59.595 58.200 -0.208 0.000 1.003 401 S CB -0.462 62.635 63.200 -0.172 0.000 0.813 401 S HN 0.532 nan 8.310 nan 0.000 0.477 402 E N 1.113 121.230 120.200 -0.139 0.000 2.333 402 E HA 0.036 4.386 4.350 -0.000 0.000 0.198 402 E C 0.812 177.377 176.600 -0.058 0.000 1.007 402 E CA 0.726 57.073 56.400 -0.089 0.000 0.845 402 E CB -0.065 29.575 29.700 -0.100 0.000 0.766 402 E HN 0.458 nan 8.360 nan 0.000 0.507 403 K N 0.322 120.688 120.400 -0.057 0.000 2.618 403 K HA 0.155 4.475 4.320 -0.000 0.000 0.207 403 K C -0.071 176.540 176.600 0.018 0.000 1.058 403 K CA -0.131 56.141 56.287 -0.024 0.000 1.086 403 K CB 0.778 33.256 32.500 -0.037 0.000 0.827 403 K HN -0.117 nan 8.250 nan 0.000 0.481 404 S N 0.929 116.654 115.700 0.043 0.000 2.456 404 S HA 0.179 4.648 4.470 -0.000 0.000 0.316 404 S C 0.977 175.598 174.600 0.034 0.000 1.089 404 S CA -0.487 57.756 58.200 0.071 0.000 1.101 404 S CB 1.483 64.775 63.200 0.154 0.000 0.995 404 S HN 0.203 nan 8.310 nan 0.000 0.468 405 E N 3.539 123.750 120.200 0.019 0.000 2.106 405 E HA -0.129 4.220 4.350 -0.000 0.000 0.192 405 E C 1.631 178.236 176.600 0.007 0.000 0.984 405 E CA 0.976 57.382 56.400 0.009 0.000 0.806 405 E CB -0.061 29.640 29.700 0.003 0.000 0.750 405 E HN 0.744 nan 8.360 nan 0.000 0.458 406 L N 0.614 121.838 121.223 0.002 0.000 2.012 406 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 406 L C 2.467 179.342 176.870 0.008 0.000 1.073 406 L CA 1.402 56.239 54.840 -0.006 0.000 0.748 406 L CB -0.733 41.306 42.059 -0.033 0.000 0.891 406 L HN -0.047 nan 8.230 nan 0.000 0.431 407 V N -1.034 118.893 119.914 0.022 0.000 2.407 407 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 407 V C 2.588 178.697 176.094 0.024 0.000 1.055 407 V CA 1.814 64.135 62.300 0.034 0.000 1.049 407 V CB -0.610 31.252 31.823 0.064 0.000 0.662 407 V HN 0.498 nan 8.190 nan 0.000 0.455 408 S N -0.520 115.190 115.700 0.017 0.000 2.399 408 S HA -0.159 4.310 4.470 -0.000 0.000 0.231 408 S C 2.002 176.609 174.600 0.012 0.000 1.022 408 S CA 1.141 59.347 58.200 0.010 0.000 0.983 408 S CB -0.296 62.907 63.200 0.005 0.000 0.803 408 S HN 0.548 nan 8.310 nan 0.000 0.480 409 R N 0.927 121.435 120.500 0.014 0.000 2.237 409 R HA 0.092 4.432 4.340 -0.000 0.000 0.219 409 R C 1.411 177.725 176.300 0.023 0.000 1.080 409 R CA 0.527 56.636 56.100 0.014 0.000 0.995 409 R CB -0.633 29.674 30.300 0.011 0.000 0.875 409 R HN 0.451 nan 8.270 nan 0.000 0.462 410 G N 1.463 110.283 108.800 0.033 0.000 2.855 410 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.352 410 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.352 410 G C -2.491 172.452 174.900 0.071 0.000 1.415 410 G CA -0.614 44.518 45.100 0.054 0.000 0.871 410 G HN 0.105 nan 8.290 nan 0.000 0.543 411 P HA 0.545 nan 4.420 nan 0.000 0.282 411 P C 0.787 178.104 177.300 0.028 0.000 1.287 411 P CA 0.195 63.352 63.100 0.095 0.000 0.792 411 P CB 0.797 32.588 31.700 0.152 0.000 1.163 412 V N -3.264 116.646 119.914 -0.008 0.000 3.596 412 V HA 0.235 4.354 4.120 -0.000 0.000 0.288 412 V C 1.847 177.926 176.094 -0.024 0.000 1.021 412 V CA 0.168 62.458 62.300 -0.017 0.000 1.020 412 V CB -0.808 31.000 31.823 -0.025 0.000 1.243 412 V HN 0.877 nan 8.190 nan 0.000 0.433 413 S N 1.488 117.177 115.700 -0.018 0.000 3.746 413 S HA -0.228 4.242 4.470 -0.000 0.000 0.538 413 S C -0.237 174.357 174.600 -0.011 0.000 0.922 413 S CA 2.589 60.780 58.200 -0.015 0.000 3.394 413 S CB -1.894 61.295 63.200 -0.018 0.000 2.350 413 S HN 1.135 nan 8.310 nan 0.000 0.497 414 P HA 0.410 nan 4.420 nan 0.000 0.290 414 P C -0.390 176.905 177.300 -0.009 0.000 1.519 414 P CA -0.070 63.027 63.100 -0.004 0.000 1.189 414 P CB -0.132 31.570 31.700 0.003 0.000 1.569 415 L N 1.370 122.573 121.223 -0.034 0.000 2.426 415 L HA 0.155 4.494 4.340 -0.000 0.000 0.271 415 L C 1.164 178.043 176.870 0.015 0.000 1.169 415 L CA -0.367 54.437 54.840 -0.060 0.000 0.836 415 L CB 0.590 42.502 42.059 -0.246 0.000 1.112 415 L HN 0.112 nan 8.230 nan 0.000 0.465 416 Q N 4.091 123.922 119.800 0.053 0.000 2.293 416 Q HA 0.395 4.735 4.340 -0.000 0.000 0.251 416 Q C -2.466 173.626 176.000 0.152 0.000 0.930 416 Q CA -2.024 53.821 55.803 0.070 0.000 0.893 416 Q CB 0.523 29.280 28.738 0.031 0.000 1.215 416 Q HN 0.306 nan 8.270 nan 0.000 0.425 417 P HA -0.016 nan 4.420 nan 0.000 0.269 417 P C -0.910 176.401 177.300 0.019 0.000 1.209 417 P CA 0.274 63.432 63.100 0.097 0.000 0.776 417 P CB 0.583 32.308 31.700 0.043 0.000 0.876 418 D N 2.138 122.499 120.400 -0.065 0.000 2.527 418 D HA 0.077 4.716 4.640 -0.000 0.000 0.242 418 D C 0.930 177.113 176.300 -0.195 0.000 1.285 418 D CA -0.388 53.489 54.000 -0.205 0.000 0.886 418 D CB 0.577 41.111 40.800 -0.445 0.000 1.402 418 D HN 0.122 nan 8.370 nan 0.000 0.528 419 K N 0.164 120.497 120.400 -0.112 0.000 2.052 419 K HA -0.162 4.157 4.320 -0.000 0.000 0.215 419 K C 1.815 178.362 176.600 -0.088 0.000 1.053 419 K CA 1.500 57.739 56.287 -0.080 0.000 0.934 419 K CB 0.056 32.511 32.500 -0.076 0.000 0.717 419 K HN 0.196 nan 8.250 nan 0.000 0.450 420 V N 1.121 120.954 119.914 -0.135 0.000 2.255 420 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 420 V C 2.365 178.373 176.094 -0.142 0.000 1.051 420 V CA 1.694 63.907 62.300 -0.146 0.000 1.018 420 V CB -0.362 31.359 31.823 -0.170 0.000 0.641 420 V HN 0.136 nan 8.190 nan 0.000 0.445 421 V N -0.223 119.563 119.914 -0.213 0.000 2.332 421 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 421 V C 2.410 178.364 176.094 -0.233 0.000 1.055 421 V CA 2.218 64.358 62.300 -0.266 0.000 1.038 421 V CB -0.647 30.894 31.823 -0.470 0.000 0.651 421 V HN 0.646 nan 8.190 nan 0.000 0.450 422 E N -0.886 119.197 120.200 -0.194 0.000 2.106 422 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 422 E C 2.044 178.609 176.600 -0.057 0.000 0.984 422 E CA 1.381 57.743 56.400 -0.064 0.000 0.806 422 E CB -0.214 29.483 29.700 -0.005 0.000 0.750 422 E HN 0.628 nan 8.360 nan 0.000 0.458 423 F N 1.482 121.328 119.950 -0.174 0.000 2.134 423 F HA -0.162 4.365 4.527 -0.001 0.000 0.299 423 F C 1.918 177.581 175.800 -0.228 0.000 1.097 423 F CA 1.200 59.092 58.000 -0.180 0.000 1.264 423 F CB 0.006 38.894 39.000 -0.187 0.000 1.001 423 F HN -0.084 nan 8.300 nan 0.000 0.479 424 L N -0.896 120.244 121.223 -0.138 0.000 2.083 424 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 424 L C 2.501 179.076 176.870 -0.493 0.000 1.083 424 L CA 1.363 55.976 54.840 -0.377 0.000 0.752 424 L CB -0.948 40.641 42.059 -0.783 0.000 0.899 424 L HN 0.054 nan 8.230 nan 0.000 0.433 425 S N 0.053 115.569 115.700 -0.307 0.000 2.382 425 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 425 S C 1.970 176.563 174.600 -0.012 0.000 1.027 425 S CA 1.293 59.532 58.200 0.066 0.000 0.991 425 S CB -0.499 62.808 63.200 0.178 0.000 0.823 425 S HN 0.617 nan 8.310 nan 0.000 0.469 426 G N 0.870 109.562 108.800 -0.181 0.000 2.404 426 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.213 426 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.213 426 G C 1.588 176.273 174.900 -0.358 0.000 1.189 426 G CA 0.842 45.797 45.100 -0.242 0.000 0.796 426 G HN 0.511 nan 8.290 nan 0.000 0.532 427 S N -0.243 115.070 115.700 -0.646 0.000 2.355 427 S HA 0.007 4.477 4.470 -0.000 0.000 0.222 427 S C 0.571 174.685 174.600 -0.810 0.000 1.031 427 S CA 0.728 58.396 58.200 -0.887 0.000 0.993 427 S CB -0.255 62.101 63.200 -1.407 0.000 0.859 427 S HN 0.459 nan 8.310 nan 0.000 0.453 428 Y N 0.231 120.532 120.300 0.002 0.000 2.726 428 Y HA 0.574 5.124 4.550 -0.001 0.000 0.367 428 Y C 0.996 177.037 175.900 0.235 0.000 1.038 428 Y CA -0.664 57.513 58.100 0.129 0.000 1.174 428 Y CB 0.013 38.590 38.460 0.195 0.000 1.265 428 Y HN 0.163 nan 8.280 nan 0.000 0.622 429 A N 0.630 123.571 122.820 0.202 0.000 2.216 429 A HA 0.267 4.587 4.320 -0.000 0.000 0.214 429 A C 1.331 179.020 177.584 0.175 0.000 1.160 429 A CA 1.019 53.175 52.037 0.198 0.000 0.725 429 A CB -0.361 18.700 19.000 0.101 0.000 0.784 429 A HN 0.630 nan 8.150 nan 0.000 0.472 430 G N -1.546 107.361 108.800 0.177 0.000 2.569 430 G HA2 0.550 4.510 3.960 -0.000 0.000 0.300 430 G HA3 0.550 4.510 3.960 -0.000 0.000 0.300 430 G C -1.424 173.535 174.900 0.098 0.000 1.269 430 G CA -0.471 44.705 45.100 0.126 0.000 0.959 430 G HN 0.020 nan 8.290 nan 0.000 0.478 431 L N 0.382 121.637 121.223 0.053 0.000 2.346 431 L HA 0.785 5.125 4.340 -0.000 0.000 0.274 431 L C 0.155 177.050 176.870 0.041 0.000 1.007 431 L CA -1.007 53.838 54.840 0.009 0.000 0.818 431 L CB 1.945 43.968 42.059 -0.060 0.000 1.284 431 L HN 0.512 nan 8.230 nan 0.000 0.424 432 S N 2.964 118.690 115.700 0.043 0.000 2.736 432 S HA 0.583 5.052 4.470 -0.000 0.000 0.285 432 S C -1.084 173.614 174.600 0.164 0.000 1.163 432 S CA -0.528 57.752 58.200 0.133 0.000 1.025 432 S CB 0.730 64.076 63.200 0.243 0.000 1.030 432 S HN 0.496 nan 8.310 nan 0.000 0.486 433 L N 4.559 125.874 121.223 0.153 0.000 2.395 433 L HA 0.709 5.049 4.340 -0.000 0.000 0.269 433 L C 0.035 177.006 176.870 0.167 0.000 1.133 433 L CA 0.514 55.441 54.840 0.145 0.000 0.812 433 L CB 1.637 43.781 42.059 0.142 0.000 1.125 433 L HN 0.620 nan 8.230 nan 0.000 0.452 434 S N 2.841 118.563 115.700 0.036 0.000 2.566 434 S HA 0.774 5.244 4.470 -0.000 0.000 0.324 434 S C -0.747 173.807 174.600 -0.077 0.000 1.081 434 S CA -0.121 57.987 58.200 -0.154 0.000 1.105 434 S CB 0.060 62.788 63.200 -0.787 0.000 0.981 434 S HN 0.951 nan 8.310 nan 0.000 0.464 435 S N 3.875 119.577 115.700 0.004 0.000 2.661 435 S HA 0.653 5.122 4.470 -0.000 0.000 0.285 435 S C -0.402 174.166 174.600 -0.053 0.000 1.138 435 S CA -1.297 56.909 58.200 0.010 0.000 0.855 435 S CB 0.989 64.321 63.200 0.220 0.000 1.136 435 S HN 0.978 nan 8.310 nan 0.000 0.484 436 R N 0.672 121.050 120.500 -0.204 0.000 2.623 436 R HA 0.276 4.616 4.340 -0.000 0.000 0.271 436 R C 0.181 176.489 176.300 0.014 0.000 1.043 436 R CA -0.486 55.509 56.100 -0.174 0.000 1.083 436 R CB 0.368 30.445 30.300 -0.371 0.000 0.974 436 R HN 0.742 nan 8.270 nan 0.000 0.436 437 R N 2.156 122.665 120.500 0.015 0.000 2.734 437 R HA -0.005 4.334 4.340 -0.000 0.000 0.266 437 R C -0.353 176.019 176.300 0.119 0.000 1.044 437 R CA 0.010 56.148 56.100 0.062 0.000 1.128 437 R CB 0.480 30.796 30.300 0.026 0.000 1.010 437 R HN 0.863 nan 8.270 nan 0.000 0.461 438 C N 2.768 122.141 119.300 0.122 0.000 2.884 438 C HA 0.109 4.568 4.460 -0.000 0.000 0.287 438 C C -0.114 174.921 174.990 0.075 0.000 1.310 438 C CA -0.534 58.562 59.018 0.128 0.000 1.725 438 C CB -1.757 26.042 27.740 0.099 0.000 2.060 438 C HN 0.955 nan 8.230 nan 0.000 0.618 453 T N 1.466 115.898 114.554 -0.204 0.000 3.241 453 T HA 0.516 4.866 4.350 -0.000 0.000 0.387 453 T C -2.433 172.057 174.700 -0.350 0.000 1.451 453 T CA -1.275 60.707 62.100 -0.196 0.000 1.363 453 T CB 1.033 69.842 68.868 -0.098 0.000 1.074 453 T HN 0.296 nan 8.240 nan 0.000 0.598 454 P HA 0.093 nan 4.420 nan 0.000 0.217 454 P C -0.147 176.695 177.300 -0.763 0.000 1.151 454 P CA 0.459 62.899 63.100 -1.100 0.000 0.828 454 P CB -0.022 30.448 31.700 -2.051 0.000 0.788 455 F N 0.093 119.926 119.950 -0.196 0.000 2.424 455 F HA 0.192 4.719 4.527 -0.000 0.000 0.356 455 F C 1.573 177.326 175.800 -0.080 0.000 1.110 455 F CA -0.306 57.652 58.000 -0.071 0.000 1.161 455 F CB 0.661 39.672 39.000 0.019 0.000 1.115 455 F HN -0.286 nan 8.300 nan 0.000 0.507 456 K N 2.437 122.872 120.400 0.058 0.000 2.108 456 K HA 0.128 4.448 4.320 -0.000 0.000 0.204 456 K C 0.517 177.179 176.600 0.103 0.000 1.036 456 K CA 1.031 57.328 56.287 0.017 0.000 0.965 456 K CB -0.282 32.167 32.500 -0.085 0.000 0.804 456 K HN 0.815 nan 8.250 nan 0.000 0.454 457 H N -2.584 116.559 119.070 0.122 0.000 2.932 457 H HA 0.482 5.038 4.556 -0.001 0.000 0.307 457 H C -1.287 174.087 175.328 0.076 0.000 1.391 457 H CA -0.952 55.146 56.048 0.082 0.000 1.130 457 H CB 0.816 30.614 29.762 0.059 0.000 1.836 457 H HN -0.211 nan 8.280 nan 0.000 0.522 458 V N 0.457 120.500 119.914 0.215 0.000 2.555 458 V HA 0.685 4.805 4.120 -0.000 0.000 0.302 458 V C -0.022 176.101 176.094 0.048 0.000 1.038 458 V CA -0.337 62.017 62.300 0.091 0.000 0.887 458 V CB 1.209 33.024 31.823 -0.014 0.000 0.991 458 V HN 1.006 nan 8.190 nan 0.000 0.434 459 A N 5.053 127.829 122.820 -0.073 0.000 2.350 459 A HA 0.877 5.197 4.320 -0.000 0.000 0.324 459 A C -0.906 176.583 177.584 -0.159 0.000 1.118 459 A CA -0.631 51.258 52.037 -0.247 0.000 0.783 459 A CB 0.996 19.555 19.000 -0.734 0.000 1.236 459 A HN 0.793 nan 8.150 nan 0.000 0.457 460 L N 1.950 123.084 121.223 -0.149 0.000 2.305 460 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 460 L C 0.103 176.989 176.870 0.027 0.000 1.085 460 L CA -0.427 54.398 54.840 -0.026 0.000 0.813 460 L CB 0.619 42.647 42.059 -0.052 0.000 1.157 460 L HN 0.947 nan 8.230 nan 0.000 0.436 461 C N -0.337 119.077 119.300 0.191 0.000 3.323 461 C HA 0.476 4.936 4.460 -0.000 0.000 0.324 461 C C 1.589 176.744 174.990 0.275 0.000 1.428 461 C CA -0.203 58.968 59.018 0.255 0.000 1.368 461 C CB 1.367 29.194 27.740 0.146 0.000 1.731 461 C HN 0.856 nan 8.230 nan 0.000 0.455 462 S N 0.474 116.298 115.700 0.206 0.000 2.399 462 S HA 0.157 4.627 4.470 -0.000 0.000 0.231 462 S C 0.539 175.194 174.600 0.090 0.000 1.022 462 S CA 1.448 59.709 58.200 0.101 0.000 0.983 462 S CB -1.019 62.217 63.200 0.060 0.000 0.803 462 S HN 2.090 nan 8.310 nan 0.000 0.480 463 V N -2.249 117.729 119.914 0.106 0.000 3.036 463 V HA 0.781 4.901 4.120 -0.000 0.000 0.288 463 V C -0.009 176.148 176.094 0.105 0.000 1.407 463 V CA -0.810 61.547 62.300 0.095 0.000 0.983 463 V CB 0.972 32.840 31.823 0.074 0.000 1.128 463 V HN 0.324 nan 8.190 nan 0.000 0.439 464 G N 1.120 109.981 108.800 0.102 0.000 2.504 464 G HA2 0.530 4.489 3.960 -0.000 0.000 0.288 464 G HA3 0.530 4.489 3.960 -0.000 0.000 0.288 464 G C 0.246 175.203 174.900 0.095 0.000 1.182 464 G CA -0.692 44.472 45.100 0.107 0.000 0.894 464 G HN 0.833 nan 8.290 nan 0.000 0.521 465 R N -0.556 120.002 120.500 0.096 0.000 2.161 465 R HA 0.051 4.391 4.340 -0.000 0.000 0.213 465 R C 0.794 177.134 176.300 0.067 0.000 1.055 465 R CA 0.393 56.538 56.100 0.075 0.000 0.996 465 R CB 0.109 30.452 30.300 0.071 0.000 0.901 465 R HN 0.371 nan 8.270 nan 0.000 0.456 466 R N 1.457 122.003 120.500 0.076 0.000 2.357 466 R HA 0.206 4.545 4.340 -0.000 0.000 0.296 466 R C -0.062 176.287 176.300 0.082 0.000 1.052 466 R CA -0.549 55.595 56.100 0.072 0.000 0.988 466 R CB 0.997 31.342 30.300 0.074 0.000 1.025 466 R HN -0.088 nan 8.270 nan 0.000 0.469 467 R N 0.564 121.119 120.500 0.091 0.000 2.582 467 R HA 0.139 4.479 4.340 -0.000 0.000 0.271 467 R C 0.972 177.346 176.300 0.123 0.000 1.078 467 R CA 0.569 56.757 56.100 0.147 0.000 1.127 467 R CB 0.843 31.278 30.300 0.225 0.000 1.038 467 R HN 1.016 nan 8.270 nan 0.000 0.500 468 G N 0.555 109.430 108.800 0.126 0.000 2.157 468 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 468 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 468 G C 0.504 175.457 174.900 0.088 0.000 0.979 468 G CA 0.640 45.769 45.100 0.049 0.000 0.650 468 G HN 0.643 nan 8.290 nan 0.000 0.529 469 T N -0.980 113.633 114.554 0.100 0.000 3.330 469 T HA 0.561 4.910 4.350 -0.000 0.000 0.249 469 T C 0.873 175.630 174.700 0.095 0.000 0.980 469 T CA 0.122 62.276 62.100 0.091 0.000 0.920 469 T CB 0.565 69.477 68.868 0.072 0.000 1.065 469 T HN 0.914 nan 8.240 nan 0.000 0.588 470 L N 2.599 123.902 121.223 0.134 0.000 2.540 470 L HA 0.475 4.815 4.340 -0.000 0.000 0.276 470 L C 0.323 177.275 176.870 0.138 0.000 1.212 470 L CA -0.085 54.839 54.840 0.140 0.000 0.893 470 L CB -0.213 41.938 42.059 0.154 0.000 1.138 470 L HN 0.420 nan 8.230 nan 0.000 0.491 471 A N 5.531 128.406 122.820 0.091 0.000 2.290 471 A HA 0.640 4.960 4.320 -0.000 0.000 0.310 471 A C -0.769 176.807 177.584 -0.014 0.000 1.202 471 A CA -0.550 51.473 52.037 -0.024 0.000 0.837 471 A CB 0.777 19.736 19.000 -0.069 0.000 1.139 471 A HN 0.559 nan 8.150 nan 0.000 0.509 472 V N 3.927 123.823 119.914 -0.031 0.000 2.378 472 V HA 0.311 4.431 4.120 -0.000 0.000 0.288 472 V C -1.072 175.023 176.094 0.001 0.000 1.016 472 V CA -0.304 62.035 62.300 0.064 0.000 0.840 472 V CB 0.493 32.374 31.823 0.097 0.000 0.994 472 V HN 0.792 nan 8.190 nan 0.000 0.431 473 Y N 2.554 123.019 120.300 0.274 0.000 2.352 473 Y HA 0.834 5.384 4.550 -0.001 0.000 0.326 473 Y C 0.832 176.977 175.900 0.407 0.000 1.166 473 Y CA -0.071 58.191 58.100 0.270 0.000 1.182 473 Y CB 2.208 40.773 38.460 0.176 0.000 1.216 473 Y HN 0.758 nan 8.280 nan 0.000 0.474 474 G N 1.084 110.170 108.800 0.478 0.000 2.547 474 G HA2 0.273 4.233 3.960 -0.000 0.000 0.291 474 G HA3 0.273 4.233 3.960 -0.000 0.000 0.291 474 G C -0.445 174.591 174.900 0.227 0.000 1.471 474 G CA -1.015 44.311 45.100 0.376 0.000 0.798 474 G HN 0.510 nan 8.290 nan 0.000 0.504 475 R N -0.635 119.896 120.500 0.051 0.000 2.240 475 R HA 0.083 4.423 4.340 -0.000 0.000 0.203 475 R C -0.218 176.169 176.300 0.145 0.000 1.011 475 R CA 0.558 56.710 56.100 0.086 0.000 1.007 475 R CB 0.349 30.626 30.300 -0.038 0.000 0.911 475 R HN 0.519 nan 8.270 nan 0.000 0.468 476 D N 0.607 121.037 120.400 0.051 0.000 2.502 476 D HA 0.158 4.798 4.640 -0.000 0.000 0.249 476 D C -1.705 174.443 176.300 -0.253 0.000 1.092 476 D CA -2.440 51.500 54.000 -0.099 0.000 0.839 476 D CB 2.111 42.903 40.800 -0.013 0.000 1.264 476 D HN -0.257 nan 8.370 nan 0.000 0.511 477 P HA -0.187 nan 4.420 nan 0.000 0.216 477 P C 0.873 177.874 177.300 -0.499 0.000 1.150 477 P CA 0.988 63.446 63.100 -1.069 0.000 0.837 477 P CB 0.467 30.815 31.700 -2.253 0.000 0.786 478 E N -0.787 119.255 120.200 -0.262 0.000 2.031 478 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 478 E C 1.950 178.613 176.600 0.105 0.000 0.994 478 E CA 1.037 57.479 56.400 0.070 0.000 0.800 478 E CB -1.019 28.780 29.700 0.165 0.000 0.752 478 E HN 0.324 nan 8.360 nan 0.000 0.447 479 W N 1.517 122.789 121.300 -0.047 0.000 2.321 479 W HA -0.240 4.420 4.660 -0.001 0.000 0.306 479 W C 2.304 178.835 176.519 0.020 0.000 1.217 479 W CA 2.336 59.678 57.345 -0.005 0.000 1.257 479 W CB -0.421 29.043 29.460 0.006 0.000 1.145 479 W HN -0.018 nan 8.180 nan 0.000 0.509 480 V N 1.124 121.176 119.914 0.229 0.000 2.295 480 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 480 V C 2.315 178.491 176.094 0.136 0.000 1.049 480 V CA 3.411 65.791 62.300 0.134 0.000 1.024 480 V CB -1.240 30.739 31.823 0.259 0.000 0.648 480 V HN 0.404 nan 8.190 nan 0.000 0.447 481 T N -2.594 112.045 114.554 0.143 0.000 2.833 481 T HA -0.201 4.148 4.350 -0.000 0.000 0.269 481 T C 1.800 176.560 174.700 0.100 0.000 1.054 481 T CA 1.326 63.532 62.100 0.177 0.000 1.135 481 T CB -0.498 68.410 68.868 0.068 0.000 0.869 481 T HN 0.517 nan 8.240 nan 0.000 0.466 482 Q N 0.397 120.168 119.800 -0.048 0.000 2.488 482 Q HA 0.153 4.492 4.340 -0.000 0.000 0.211 482 Q C 2.107 177.957 176.000 -0.250 0.000 0.967 482 Q CA 0.559 56.282 55.803 -0.134 0.000 0.926 482 Q CB -0.220 28.416 28.738 -0.171 0.000 0.992 482 Q HN 0.404 nan 8.270 nan 0.000 0.506 483 R N -0.635 119.652 120.500 -0.356 0.000 2.193 483 R HA 0.045 4.385 4.340 -0.000 0.000 0.213 483 R C -0.028 175.961 176.300 -0.519 0.000 1.055 483 R CA 0.329 56.082 56.100 -0.578 0.000 0.995 483 R CB 0.082 29.880 30.300 -0.836 0.000 0.893 483 R HN 0.043 nan 8.270 nan 0.000 0.459 484 F N 1.843 121.754 119.950 -0.065 0.000 2.335 484 F HA 0.289 4.815 4.527 -0.000 0.000 0.365 484 F C -1.172 174.616 175.800 -0.021 0.000 1.122 484 F CA -2.612 55.401 58.000 0.023 0.000 1.151 484 F CB 1.257 40.351 39.000 0.156 0.000 1.282 484 F HN -0.052 nan 8.300 nan 0.000 0.513 485 P HA -0.176 nan 4.420 nan 0.000 0.221 485 P C 0.716 178.051 177.300 0.058 0.000 1.145 485 P CA 1.292 64.413 63.100 0.035 0.000 0.795 485 P CB 0.423 32.120 31.700 -0.006 0.000 0.775 486 D N 0.095 120.565 120.400 0.117 0.000 2.178 486 D HA -0.006 4.633 4.640 -0.000 0.000 0.202 486 D C 1.151 177.500 176.300 0.082 0.000 0.974 486 D CA 0.496 54.555 54.000 0.098 0.000 0.841 486 D CB -0.136 40.740 40.800 0.127 0.000 0.953 486 D HN 0.260 nan 8.370 nan 0.000 0.478 487 L N 1.564 122.827 121.223 0.065 0.000 2.456 487 L HA 0.075 4.415 4.340 -0.000 0.000 0.272 487 L C 1.164 178.013 176.870 -0.035 0.000 1.189 487 L CA -0.063 54.750 54.840 -0.045 0.000 0.846 487 L CB 0.630 42.568 42.059 -0.202 0.000 1.111 487 L HN -0.008 nan 8.230 nan 0.000 0.475 488 T N -0.897 113.632 114.554 -0.043 0.000 2.936 488 T HA 0.495 4.845 4.350 -0.000 0.000 0.282 488 T C 1.048 175.724 174.700 -0.040 0.000 1.003 488 T CA -0.250 61.832 62.100 -0.029 0.000 1.005 488 T CB 1.802 70.659 68.868 -0.018 0.000 1.097 488 T HN 0.599 nan 8.240 nan 0.000 0.532 489 A N 0.960 123.764 122.820 -0.027 0.000 1.940 489 A HA 0.137 4.457 4.320 -0.000 0.000 0.219 489 A C 2.597 180.161 177.584 -0.032 0.000 1.176 489 A CA 2.014 54.036 52.037 -0.025 0.000 0.631 489 A CB -1.572 17.418 19.000 -0.017 0.000 0.814 489 A HN 1.259 nan 8.150 nan 0.000 0.446 490 A N -0.017 122.785 122.820 -0.030 0.000 1.877 490 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 490 A C 1.818 179.376 177.584 -0.044 0.000 1.186 490 A CA 1.889 53.907 52.037 -0.032 0.000 0.620 490 A CB -0.664 18.322 19.000 -0.023 0.000 0.822 490 A HN 0.462 nan 8.150 nan 0.000 0.443 491 D N -0.406 119.963 120.400 -0.052 0.000 2.106 491 D HA -0.172 4.467 4.640 -0.000 0.000 0.191 491 D C 2.179 178.422 176.300 -0.096 0.000 0.997 491 D CA 1.393 55.344 54.000 -0.082 0.000 0.834 491 D CB -0.369 40.362 40.800 -0.116 0.000 0.956 491 D HN 0.434 nan 8.370 nan 0.000 0.448 492 R N 0.466 120.916 120.500 -0.083 0.000 2.096 492 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 492 R C 1.768 178.042 176.300 -0.043 0.000 1.127 492 R CA 1.052 57.125 56.100 -0.045 0.000 0.968 492 R CB -0.151 30.142 30.300 -0.012 0.000 0.861 492 R HN 0.258 nan 8.270 nan 0.000 0.440 493 D N -0.185 120.178 120.400 -0.062 0.000 2.117 493 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 493 D C 1.886 178.119 176.300 -0.112 0.000 0.987 493 D CA 1.549 55.494 54.000 -0.093 0.000 0.829 493 D CB -0.387 40.371 40.800 -0.071 0.000 0.961 493 D HN 0.382 nan 8.370 nan 0.000 0.460 494 G N 0.638 109.392 108.800 -0.077 0.000 2.432 494 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.219 494 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.219 494 G C 1.827 176.689 174.900 -0.063 0.000 1.135 494 G CA 0.250 45.313 45.100 -0.063 0.000 0.767 494 G HN 0.233 nan 8.290 nan 0.000 0.550 495 L N -0.585 120.611 121.223 -0.045 0.000 2.068 495 L HA 0.115 4.455 4.340 -0.000 0.000 0.204 495 L C 2.860 179.618 176.870 -0.187 0.000 1.076 495 L CA 0.859 55.726 54.840 0.046 0.000 0.753 495 L CB -0.390 41.769 42.059 0.167 0.000 0.910 495 L HN 0.129 nan 8.230 nan 0.000 0.439 496 R N 0.593 120.846 120.500 -0.411 0.000 2.105 496 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 496 R C 2.287 178.005 176.300 -0.970 0.000 1.135 496 R CA 1.544 56.910 56.100 -1.223 0.000 0.967 496 R CB -0.250 29.642 30.300 -0.680 0.000 0.861 496 R HN 0.355 nan 8.270 nan 0.000 0.442 497 A N 0.777 123.321 122.820 -0.460 0.000 1.883 497 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 497 A C 2.077 179.525 177.584 -0.226 0.000 1.186 497 A CA 1.581 53.446 52.037 -0.287 0.000 0.624 497 A CB -0.484 18.421 19.000 -0.159 0.000 0.822 497 A HN 0.522 nan 8.150 nan 0.000 0.444 498 Q N -0.761 118.940 119.800 -0.165 0.000 2.016 498 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 498 Q C 2.106 178.153 176.000 0.078 0.000 0.978 498 Q CA 1.560 57.354 55.803 -0.015 0.000 0.833 498 Q CB -0.439 28.338 28.738 0.065 0.000 0.895 498 Q HN 1.064 nan 8.270 nan 0.000 0.427 499 W N 0.757 122.095 121.300 0.064 0.000 2.721 499 W HA -0.032 4.627 4.660 -0.001 0.000 0.245 499 W C 0.910 177.485 176.519 0.093 0.000 1.276 499 W CA 0.289 57.694 57.345 0.100 0.000 1.342 499 W CB -0.290 29.233 29.460 0.104 0.000 1.135 499 W HN 0.239 nan 8.180 nan 0.000 0.654 500 Q N 0.706 120.492 119.800 -0.023 0.000 2.297 500 Q HA 0.034 4.373 4.340 -0.000 0.000 0.203 500 Q C 2.433 178.455 176.000 0.037 0.000 0.931 500 Q CA 0.488 56.281 55.803 -0.015 0.000 0.885 500 Q CB -0.032 28.555 28.738 -0.251 0.000 0.991 500 Q HN 0.297 nan 8.270 nan 0.000 0.498 501 R N 0.109 120.616 120.500 0.011 0.000 2.075 501 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 501 R C 1.692 178.031 176.300 0.066 0.000 1.126 501 R CA 0.649 56.765 56.100 0.027 0.000 0.963 501 R CB -0.387 29.921 30.300 0.015 0.000 0.858 501 R HN 0.227 nan 8.270 nan 0.000 0.435 511 G N 1.618 110.427 108.800 0.016 0.000 2.650 511 G HA2 0.024 3.984 3.960 -0.000 0.000 0.686 511 G HA3 0.024 3.984 3.960 -0.000 0.000 0.686 511 G C -1.130 173.791 174.900 0.035 0.000 1.205 511 G CA -0.259 44.855 45.100 0.023 0.000 0.781 511 G HN 0.280 nan 8.290 nan 0.000 0.648 512 D N 1.650 122.077 120.400 0.045 0.000 2.426 512 D HA 0.212 4.851 4.640 -0.000 0.000 0.261 512 D C 0.093 176.443 176.300 0.083 0.000 1.245 512 D CA -0.669 53.373 54.000 0.070 0.000 0.917 512 D CB 1.160 42.008 40.800 0.080 0.000 1.123 512 D HN 0.206 nan 8.370 nan 0.000 0.508 513 P HA -0.005 nan 4.420 nan 0.000 0.245 513 P C 0.569 177.920 177.300 0.084 0.000 1.206 513 P CA -0.293 62.845 63.100 0.064 0.000 0.781 513 P CB 0.045 31.771 31.700 0.043 0.000 0.994 514 F N 2.325 122.262 119.950 -0.021 0.000 2.538 514 F HA 0.102 4.629 4.527 -0.000 0.000 0.371 514 F C 1.333 177.131 175.800 -0.003 0.000 1.087 514 F CA 0.011 57.999 58.000 -0.021 0.000 1.250 514 F CB 0.651 39.661 39.000 0.017 0.000 1.110 514 F HN -0.288 nan 8.300 nan 0.000 0.570 515 R N 3.775 123.962 120.500 -0.521 0.000 2.600 515 R HA 0.149 4.489 4.340 -0.000 0.000 0.392 515 R C 0.004 176.042 176.300 -0.436 0.000 1.032 515 R CA 0.008 55.913 56.100 -0.325 0.000 1.139 515 R CB 0.510 30.691 30.300 -0.199 0.000 1.400 515 R HN 0.613 nan 8.270 nan 0.000 0.566 516 S N 0.582 115.717 115.700 -0.942 0.000 2.694 516 S HA 0.503 4.973 4.470 -0.000 0.000 0.286 516 S C -1.031 173.609 174.600 0.067 0.000 1.080 516 S CA -0.294 57.621 58.200 -0.476 0.000 0.953 516 S CB 1.089 63.961 63.200 -0.547 0.000 1.313 516 S HN 0.313 nan 8.310 nan 0.000 0.555 517 D N -1.268 119.290 120.400 0.264 0.000 2.838 517 D HA 0.293 4.933 4.640 -0.000 0.000 0.334 517 D C 0.716 177.144 176.300 0.214 0.000 1.315 517 D CA 0.109 54.300 54.000 0.318 0.000 0.917 517 D CB 0.200 41.127 40.800 0.212 0.000 1.435 517 D HN 0.384 nan 8.370 nan 0.000 0.517 518 S N -1.119 114.586 115.700 0.007 0.000 2.368 518 S HA -0.244 4.225 4.470 -0.000 0.000 0.225 518 S C 1.786 176.323 174.600 -0.104 0.000 1.030 518 S CA 0.991 59.118 58.200 -0.121 0.000 0.999 518 S CB -1.071 61.937 63.200 -0.319 0.000 0.844 518 S HN 0.518 nan 8.310 nan 0.000 0.459 519 Y N 2.761 123.114 120.300 0.088 0.000 2.207 519 Y HA 0.073 4.623 4.550 -0.000 0.000 0.287 519 Y C 2.947 178.901 175.900 0.090 0.000 1.156 519 Y CA 0.477 58.621 58.100 0.075 0.000 1.182 519 Y CB -1.310 37.183 38.460 0.054 0.000 0.979 519 Y HN 0.405 nan 8.280 nan 0.000 0.521 520 G N -0.004 108.938 108.800 0.236 0.000 2.421 520 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 520 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 520 G C 1.675 176.689 174.900 0.190 0.000 1.171 520 G CA 1.042 46.250 45.100 0.180 0.000 0.775 520 G HN 0.362 nan 8.290 nan 0.000 0.543 521 L N -0.061 121.298 121.223 0.226 0.000 2.083 521 L HA 0.023 4.362 4.340 -0.000 0.000 0.209 521 L C 2.802 179.802 176.870 0.216 0.000 1.083 521 L CA 0.410 55.411 54.840 0.268 0.000 0.752 521 L CB -0.412 41.839 42.059 0.320 0.000 0.899 521 L HN 0.163 nan 8.230 nan 0.000 0.433 522 L N -0.132 121.190 121.223 0.165 0.000 2.046 522 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 522 L C 2.482 179.440 176.870 0.146 0.000 1.077 522 L CA 1.684 56.609 54.840 0.142 0.000 0.747 522 L CB -0.723 41.410 42.059 0.124 0.000 0.896 522 L HN 0.332 nan 8.230 nan 0.000 0.432 523 G N -0.515 108.377 108.800 0.154 0.000 2.422 523 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.218 523 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.218 523 G C 1.292 176.271 174.900 0.133 0.000 1.146 523 G CA 0.964 46.144 45.100 0.134 0.000 0.769 523 G HN 0.425 nan 8.290 nan 0.000 0.547 524 N N 1.033 119.825 118.700 0.153 0.000 2.244 524 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 524 N C 2.422 178.028 175.510 0.160 0.000 1.016 524 N CA 1.764 54.912 53.050 0.163 0.000 0.866 524 N CB -0.191 38.416 38.487 0.201 0.000 0.980 524 N HN 0.309 nan 8.380 nan 0.000 0.430 525 S N -0.774 115.017 115.700 0.152 0.000 2.370 525 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 525 S C 2.092 176.753 174.600 0.103 0.000 1.033 525 S CA 1.239 59.505 58.200 0.111 0.000 1.011 525 S CB -1.002 62.255 63.200 0.095 0.000 0.852 525 S HN 0.152 nan 8.310 nan 0.000 0.457 526 V N 2.487 122.478 119.914 0.129 0.000 2.626 526 V HA -0.145 3.975 4.120 -0.000 0.000 0.252 526 V C 1.857 178.090 176.094 0.231 0.000 1.067 526 V CA 2.281 64.685 62.300 0.173 0.000 1.081 526 V CB -0.849 31.076 31.823 0.170 0.000 0.686 526 V HN 0.409 nan 8.190 nan 0.000 0.468 527 D N 0.748 121.254 120.400 0.177 0.000 2.117 527 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 527 D C 2.230 178.631 176.300 0.169 0.000 0.987 527 D CA 1.641 55.748 54.000 0.179 0.000 0.829 527 D CB -0.447 40.436 40.800 0.139 0.000 0.961 527 D HN 0.533 nan 8.370 nan 0.000 0.460 528 A N 0.791 123.682 122.820 0.119 0.000 1.972 528 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 528 A C 2.304 179.892 177.584 0.007 0.000 1.169 528 A CA 0.789 52.867 52.037 0.068 0.000 0.635 528 A CB -0.777 18.248 19.000 0.041 0.000 0.810 528 A HN 0.229 nan 8.150 nan 0.000 0.446 529 L N -2.220 118.988 121.223 -0.026 0.000 2.353 529 L HA -0.141 4.198 4.340 -0.000 0.000 0.220 529 L C 1.194 177.751 176.870 -0.520 0.000 1.133 529 L CA 0.910 55.603 54.840 -0.244 0.000 0.798 529 L CB -0.284 41.607 42.059 -0.279 0.000 0.922 529 L HN 0.527 nan 8.230 nan 0.000 0.445 530 Y N -1.104 119.212 120.300 0.025 0.000 2.636 530 Y HA 0.319 4.869 4.550 -0.000 0.000 0.260 530 Y C 0.580 176.495 175.900 0.026 0.000 1.177 530 Y CA -0.622 57.492 58.100 0.024 0.000 1.209 530 Y CB 0.212 38.687 38.460 0.025 0.000 1.166 530 Y HN -0.038 nan 8.280 nan 0.000 0.531 531 I N 1.689 122.301 120.570 0.071 0.000 2.396 531 I HA 0.148 4.317 4.170 -0.000 0.000 0.289 531 I C 0.276 176.412 176.117 0.031 0.000 1.056 531 I CA -0.243 61.096 61.300 0.065 0.000 1.365 531 I CB 0.611 38.645 38.000 0.057 0.000 1.407 531 I HN 0.038 nan 8.210 nan 0.000 0.509 532 R N 5.602 126.127 120.500 0.042 0.000 2.590 532 R HA 0.109 4.449 4.340 -0.000 0.000 0.274 532 R C 0.232 176.539 176.300 0.011 0.000 1.061 532 R CA -0.190 55.924 56.100 0.024 0.000 1.081 532 R CB 0.193 30.512 30.300 0.032 0.000 0.984 532 R HN 0.583 nan 8.270 nan 0.000 0.448 533 E N 0.325 120.526 120.200 0.001 0.000 2.440 533 E HA -0.362 3.988 4.350 -0.000 0.000 0.246 533 E C 0.800 177.403 176.600 0.005 0.000 1.165 533 E CA 0.478 56.877 56.400 -0.001 0.000 0.726 533 E CB -0.785 28.911 29.700 -0.005 0.000 1.271 533 E HN 0.557 nan 8.360 nan 0.000 0.397 534 R N 0.292 120.793 120.500 0.001 0.000 2.082 534 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 534 R C 2.018 178.326 176.300 0.014 0.000 1.136 534 R CA 1.864 57.969 56.100 0.008 0.000 0.935 534 R CB -0.086 30.209 30.300 -0.008 0.000 0.842 534 R HN 0.170 nan 8.270 nan 0.000 0.430 535 L N 0.447 121.672 121.223 0.003 0.000 1.989 535 L HA -0.106 4.233 4.340 -0.000 0.000 0.211 535 L C -0.859 176.029 176.870 0.029 0.000 1.071 535 L CA 1.954 56.800 54.840 0.010 0.000 0.749 535 L CB -1.521 40.536 42.059 -0.004 0.000 0.890 535 L HN 0.157 nan 8.230 nan 0.000 0.431 536 P HA -0.191 nan 4.420 nan 0.000 0.216 536 P C 1.559 178.904 177.300 0.075 0.000 1.153 536 P CA 1.519 64.644 63.100 0.041 0.000 0.858 536 P CB 0.034 31.744 31.700 0.018 0.000 0.789 537 K N -1.183 119.252 120.400 0.058 0.000 2.057 537 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 537 K C 1.901 178.585 176.600 0.140 0.000 1.050 537 K CA 1.000 57.340 56.287 0.088 0.000 0.935 537 K CB -0.745 31.786 32.500 0.051 0.000 0.715 537 K HN 0.026 nan 8.250 nan 0.000 0.439 538 L N 1.563 122.842 121.223 0.094 0.000 2.017 538 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 538 L C 2.192 179.113 176.870 0.084 0.000 1.073 538 L CA 1.636 56.527 54.840 0.086 0.000 0.745 538 L CB -0.748 41.345 42.059 0.057 0.000 0.894 538 L HN 0.136 nan 8.230 nan 0.000 0.432 539 R N -2.015 118.533 120.500 0.080 0.000 2.081 539 R HA -0.239 4.101 4.340 -0.000 0.000 0.235 539 R C 2.245 178.590 176.300 0.074 0.000 1.131 539 R CA 1.623 57.760 56.100 0.062 0.000 0.960 539 R CB -0.750 29.583 30.300 0.056 0.000 0.856 539 R HN 0.316 nan 8.270 nan 0.000 0.436 540 Y N 2.510 122.814 120.300 0.006 0.000 2.165 540 Y HA -0.260 4.289 4.550 -0.000 0.000 0.286 540 Y C 1.765 177.669 175.900 0.006 0.000 1.155 540 Y CA 1.775 59.877 58.100 0.004 0.000 1.164 540 Y CB -0.188 38.275 38.460 0.005 0.000 0.978 540 Y HN 0.028 nan 8.280 nan 0.000 0.513 541 D N 0.148 120.602 120.400 0.090 0.000 2.117 541 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 541 D C 2.072 178.347 176.300 -0.042 0.000 0.987 541 D CA 1.390 55.403 54.000 0.020 0.000 0.829 541 D CB -0.315 40.547 40.800 0.103 0.000 0.961 541 D HN 0.358 nan 8.370 nan 0.000 0.460 542 K N 0.345 120.736 120.400 -0.015 0.000 2.032 542 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 542 K C 2.125 178.680 176.600 -0.076 0.000 1.048 542 K CA 1.182 57.453 56.287 -0.027 0.000 0.927 542 K CB 0.026 32.518 32.500 -0.013 0.000 0.712 542 K HN 0.023 nan 8.250 nan 0.000 0.441 543 Q N 0.954 120.682 119.800 -0.120 0.000 2.079 543 Q HA -0.176 4.164 4.340 -0.000 0.000 0.200 543 Q C 2.137 178.017 176.000 -0.200 0.000 0.974 543 Q CA 1.263 56.975 55.803 -0.151 0.000 0.840 543 Q CB -0.212 28.428 28.738 -0.163 0.000 0.898 543 Q HN 0.267 nan 8.270 nan 0.000 0.430 544 L N 0.393 121.430 121.223 -0.310 0.000 2.017 544 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 544 L C 2.187 178.949 176.870 -0.181 0.000 1.073 544 L CA 1.476 56.133 54.840 -0.305 0.000 0.745 544 L CB -0.585 41.228 42.059 -0.410 0.000 0.894 544 L HN 0.053 nan 8.230 nan 0.000 0.432 545 V N 0.011 119.860 119.914 -0.108 0.000 3.623 545 V HA 0.223 4.342 4.120 -0.000 0.000 0.271 545 V C 1.696 177.811 176.094 0.034 0.000 1.248 545 V CA 0.793 63.095 62.300 0.003 0.000 1.156 545 V CB -0.758 31.175 31.823 0.184 0.000 0.870 545 V HN 0.752 nan 8.190 nan 0.000 0.453 546 G N 0.315 109.090 108.800 -0.042 0.000 2.168 546 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 546 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 546 G C 0.709 175.555 174.900 -0.090 0.000 0.997 546 G CA 0.540 45.607 45.100 -0.056 0.000 0.708 546 G HN 0.433 nan 8.290 nan 0.000 0.520 547 V N 1.295 121.141 119.914 -0.113 0.000 3.444 547 V HA -0.081 4.038 4.120 -0.000 0.000 0.271 547 V C 2.823 178.836 176.094 -0.135 0.000 1.188 547 V CA 2.537 64.720 62.300 -0.196 0.000 1.168 547 V CB -0.598 31.082 31.823 -0.238 0.000 0.810 547 V HN 0.820 nan 8.190 nan 0.000 0.500 548 T N -1.852 112.645 114.554 -0.094 0.000 2.812 548 T HA -0.092 4.257 4.350 -0.000 0.000 0.264 548 T C 1.416 176.072 174.700 -0.074 0.000 1.042 548 T CA 0.783 62.840 62.100 -0.072 0.000 1.140 548 T CB -0.202 68.630 68.868 -0.060 0.000 0.870 548 T HN 0.380 nan 8.240 nan 0.000 0.445 549 E N 1.125 121.278 120.200 -0.078 0.000 2.485 549 E HA 0.235 4.585 4.350 -0.000 0.000 0.194 549 E C 0.461 177.008 176.600 -0.088 0.000 1.098 549 E CA 0.165 56.522 56.400 -0.071 0.000 0.878 549 E CB 0.032 29.695 29.700 -0.062 0.000 0.939 549 E HN 0.406 nan 8.360 nan 0.000 0.503 550 R N 0.131 120.562 120.500 -0.115 0.000 2.888 550 R HA 0.380 4.720 4.340 -0.000 0.000 0.264 550 R C -0.267 175.953 176.300 -0.134 0.000 1.045 550 R CA -0.748 55.266 56.100 -0.144 0.000 0.962 550 R CB 1.192 31.359 30.300 -0.222 0.000 1.210 550 R HN -0.107 nan 8.270 nan 0.000 0.479 551 E N 0.695 120.814 120.200 -0.135 0.000 2.166 551 E HA 0.468 4.817 4.350 -0.000 0.000 0.275 551 E C -0.597 175.930 176.600 -0.121 0.000 0.941 551 E CA -0.219 56.120 56.400 -0.102 0.000 0.784 551 E CB 1.787 31.452 29.700 -0.059 0.000 1.115 551 E HN 0.709 nan 8.360 nan 0.000 0.399 552 S N 1.454 117.092 115.700 -0.103 0.000 2.790 552 S HA 0.357 4.827 4.470 -0.000 0.000 0.292 552 S C -0.188 174.370 174.600 -0.071 0.000 1.197 552 S CA -0.578 57.596 58.200 -0.044 0.000 0.851 552 S CB 0.160 63.318 63.200 -0.071 0.000 1.217 552 S HN 0.365 nan 8.310 nan 0.000 0.526 553 Y N 0.430 120.875 120.300 0.240 0.000 2.466 553 Y HA 0.365 4.914 4.550 -0.000 0.000 0.272 553 Y C 0.902 176.873 175.900 0.117 0.000 1.169 553 Y CA -0.387 57.813 58.100 0.166 0.000 1.285 553 Y CB -0.107 38.465 38.460 0.187 0.000 1.078 553 Y HN 0.376 nan 8.280 nan 0.000 0.523 554 V N 2.035 122.072 119.914 0.205 0.000 2.644 554 V HA -0.133 3.987 4.120 -0.000 0.000 0.305 554 V C 1.139 177.287 176.094 0.089 0.000 1.053 554 V CA 0.395 62.778 62.300 0.138 0.000 1.186 554 V CB 0.811 32.679 31.823 0.074 0.000 0.895 554 V HN 0.271 nan 8.190 nan 0.000 0.490 555 K N 3.103 123.544 120.400 0.069 0.000 2.334 555 K HA 0.290 4.609 4.320 -0.000 0.000 0.195 555 K C 0.863 177.472 176.600 0.014 0.000 1.045 555 K CA 0.650 56.955 56.287 0.030 0.000 1.004 555 K CB 0.125 32.624 32.500 -0.002 0.000 0.837 555 K HN 0.746 nan 8.250 nan 0.000 0.510 556 A N 0.000 122.832 122.820 0.021 0.000 2.254 556 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 556 A CA 0.000 52.046 52.037 0.015 0.000 0.836 556 A CB 0.000 19.016 19.000 0.027 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486