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 1rvz_1_B DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAINGITN DATA SEQUENCE KVNSVIEKMN IQFTAVGKEF NKLEKRMENL NNKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KVKSQLKNNA KEIGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP 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 501 G HA2 0.000 nan 3.960 nan 0.000 0.244 501 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 501 G C 0.000 174.907 174.900 0.011 0.000 0.946 501 G CA 0.000 45.104 45.100 0.007 0.000 0.502 502 L N 0.310 121.550 121.223 0.027 0.000 2.079 502 L HA 0.170 4.509 4.340 -0.002 0.000 0.210 502 L C 2.070 178.781 176.870 -0.266 0.000 1.081 502 L CA 1.941 56.714 54.840 -0.112 0.000 0.752 502 L CB -0.551 41.441 42.059 -0.112 0.000 0.896 502 L HN 0.563 nan 8.230 nan 0.000 0.433 503 F N -1.167 118.774 119.950 -0.016 0.000 2.695 503 F HA 0.359 4.885 4.527 -0.002 0.000 0.303 503 F C 1.872 177.687 175.800 0.025 0.000 1.091 503 F CA 0.415 58.416 58.000 0.002 0.000 1.300 503 F CB -0.277 38.717 39.000 -0.010 0.000 1.071 503 F HN 0.129 nan 8.300 nan 0.000 0.578 504 G N 0.273 109.147 108.800 0.122 0.000 2.184 504 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.264 504 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.264 504 G C 1.273 176.172 174.900 -0.002 0.000 0.975 504 G CA 0.564 45.723 45.100 0.097 0.000 0.642 504 G HN 0.569 nan 8.290 nan 0.000 0.536 505 A N 0.252 122.992 122.820 -0.134 0.000 1.838 505 A HA 0.586 4.905 4.320 -0.002 0.000 0.215 505 A C 1.334 178.588 177.584 -0.549 0.000 1.273 505 A CA 0.934 52.597 52.037 -0.623 0.000 0.602 505 A CB -0.271 18.471 19.000 -0.429 0.000 0.934 505 A HN 0.830 nan 8.150 nan 0.000 0.461 506 I N 0.064 120.432 120.570 -0.335 0.000 2.741 506 I HA 0.126 4.294 4.170 -0.002 0.000 0.288 506 I C 1.369 177.361 176.117 -0.209 0.000 1.192 506 I CA 0.770 61.908 61.300 -0.269 0.000 1.426 506 I CB 0.317 38.207 38.000 -0.184 0.000 1.367 506 I HN 0.711 nan 8.210 nan 0.000 0.563 507 A N 4.242 126.938 122.820 -0.206 0.000 2.829 507 A HA -0.188 4.131 4.320 -0.002 0.000 0.267 507 A C 0.998 178.501 177.584 -0.134 0.000 1.370 507 A CA 1.198 53.149 52.037 -0.143 0.000 0.900 507 A CB -2.162 16.778 19.000 -0.100 0.000 1.044 507 A HN 1.008 nan 8.150 nan 0.000 0.691 508 G N -1.120 107.559 108.800 -0.203 0.000 3.434 508 G HA2 0.487 4.446 3.960 -0.002 0.000 0.197 508 G HA3 0.487 4.446 3.960 -0.002 0.000 0.197 508 G C 0.726 175.545 174.900 -0.134 0.000 1.559 508 G CA 0.188 45.201 45.100 -0.146 0.000 0.852 508 G HN 1.079 nan 8.290 nan 0.000 0.682 509 F N -0.021 119.849 119.950 -0.133 0.000 2.546 509 F HA 0.399 4.925 4.527 -0.001 0.000 0.298 509 F C 0.829 176.525 175.800 -0.174 0.000 1.120 509 F CA 0.079 57.985 58.000 -0.156 0.000 1.456 509 F CB -0.226 38.653 39.000 -0.202 0.000 1.088 509 F HN -0.131 nan 8.300 nan 0.000 0.572 510 I N 1.548 121.773 120.570 -0.575 0.000 2.523 510 I HA 0.132 4.301 4.170 -0.002 0.000 0.281 510 I C 0.816 176.757 176.117 -0.295 0.000 1.126 510 I CA -0.315 60.721 61.300 -0.439 0.000 1.187 510 I CB 0.503 38.117 38.000 -0.643 0.000 1.478 510 I HN 0.140 nan 8.210 nan 0.000 0.522 511 E N 3.221 123.324 120.200 -0.161 0.000 2.149 511 E HA -0.210 4.138 4.350 -0.002 0.000 0.215 511 E C 1.148 177.677 176.600 -0.119 0.000 1.055 511 E CA 1.544 57.878 56.400 -0.110 0.000 0.870 511 E CB 0.090 29.761 29.700 -0.049 0.000 0.764 511 E HN 0.757 nan 8.360 nan 0.000 0.463 512 G N -1.215 107.512 108.800 -0.121 0.000 2.798 512 G HA2 0.553 4.512 3.960 -0.002 0.000 0.286 512 G HA3 0.553 4.512 3.960 -0.002 0.000 0.286 512 G C -0.675 174.103 174.900 -0.204 0.000 1.389 512 G CA -0.318 44.712 45.100 -0.118 0.000 0.894 512 G HN 0.250 nan 8.290 nan 0.000 0.488 513 G N -1.712 106.995 108.800 -0.155 0.000 2.511 513 G HA2 0.510 4.469 3.960 -0.002 0.000 0.316 513 G HA3 0.510 4.469 3.960 -0.002 0.000 0.316 513 G C -1.170 173.723 174.900 -0.013 0.000 1.210 513 G CA -0.602 44.371 45.100 -0.212 0.000 0.969 513 G HN 0.381 nan 8.290 nan 0.000 0.492 514 W N 1.264 122.558 121.300 -0.009 0.000 2.296 514 W HA 0.331 4.989 4.660 -0.004 0.000 0.316 514 W C 1.269 177.697 176.519 -0.151 0.000 1.022 514 W CA -1.040 56.281 57.345 -0.040 0.000 1.324 514 W CB 0.405 29.901 29.460 0.060 0.000 1.227 514 W HN 0.708 nan 8.180 nan 0.000 0.409 515 T N -1.399 113.194 114.554 0.064 0.000 2.929 515 T HA -0.109 4.240 4.350 -0.002 0.000 0.271 515 T C 1.936 176.540 174.700 -0.160 0.000 1.085 515 T CA 1.483 63.564 62.100 -0.032 0.000 1.125 515 T CB -0.033 68.824 68.868 -0.019 0.000 0.874 515 T HN 0.437 nan 8.240 nan 0.000 0.494 516 G N 0.892 109.454 108.800 -0.397 0.000 2.484 516 G HA2 0.118 4.077 3.960 -0.002 0.000 0.218 516 G HA3 0.118 4.077 3.960 -0.002 0.000 0.218 516 G C 0.711 175.210 174.900 -0.669 0.000 1.130 516 G CA -0.147 44.488 45.100 -0.775 0.000 0.784 516 G HN 0.423 nan 8.290 nan 0.000 0.543 517 M N 1.380 120.736 119.600 -0.407 0.000 2.184 517 M HA 0.295 4.774 4.480 -0.002 0.000 0.351 517 M C 0.366 176.636 176.300 -0.050 0.000 1.395 517 M CA 0.472 55.729 55.300 -0.072 0.000 1.117 517 M CB 0.814 33.517 32.600 0.172 0.000 1.708 517 M HN 0.345 nan 8.290 nan 0.000 0.468 518 I N -1.245 119.304 120.570 -0.035 0.000 3.336 518 I HA 0.292 4.461 4.170 -0.002 0.000 0.323 518 I C -0.339 175.748 176.117 -0.050 0.000 1.520 518 I CA -0.271 61.002 61.300 -0.046 0.000 0.959 518 I CB 0.378 38.350 38.000 -0.047 0.000 1.463 518 I HN 0.439 nan 8.210 nan 0.000 0.571 519 D N 1.395 121.769 120.400 -0.044 0.000 2.469 519 D HA 0.347 4.986 4.640 -0.002 0.000 0.240 519 D C 0.977 177.195 176.300 -0.136 0.000 1.087 519 D CA 0.686 54.650 54.000 -0.059 0.000 0.876 519 D CB 2.086 42.888 40.800 0.003 0.000 1.160 519 D HN 0.538 nan 8.370 nan 0.000 0.497 520 G N -0.786 107.920 108.800 -0.156 0.000 2.634 520 G HA2 0.214 4.173 3.960 -0.002 0.000 0.309 520 G HA3 0.214 4.173 3.960 -0.002 0.000 0.309 520 G C -0.847 173.887 174.900 -0.276 0.000 1.299 520 G CA -0.501 44.414 45.100 -0.308 0.000 0.798 520 G HN -0.079 nan 8.290 nan 0.000 0.490 521 W N -0.358 120.671 121.300 -0.452 0.000 2.630 521 W HA 0.323 4.982 4.660 -0.003 0.000 0.271 521 W C 0.003 176.255 176.519 -0.446 0.000 1.244 521 W CA 0.207 57.198 57.345 -0.591 0.000 1.353 521 W CB -0.238 28.638 29.460 -0.973 0.000 1.080 521 W HN 0.314 nan 8.180 nan 0.000 0.594 522 Y N -0.336 120.022 120.300 0.096 0.000 2.409 522 Y HA 0.711 5.261 4.550 -0.001 0.000 0.343 522 Y C 0.700 176.551 175.900 -0.082 0.000 0.973 522 Y CA -0.832 57.240 58.100 -0.047 0.000 1.064 522 Y CB 1.652 40.069 38.460 -0.071 0.000 1.207 522 Y HN -0.172 nan 8.280 nan 0.000 0.452 523 G N 0.942 109.747 108.800 0.008 0.000 2.664 523 G HA2 0.610 4.568 3.960 -0.002 0.000 0.303 523 G HA3 0.610 4.568 3.960 -0.002 0.000 0.303 523 G C -2.272 172.567 174.900 -0.102 0.000 1.243 523 G CA -0.818 44.234 45.100 -0.080 0.000 0.826 523 G HN 0.441 nan 8.290 nan 0.000 0.498 524 Y N -1.438 119.110 120.300 0.415 0.000 2.638 524 Y HA 0.754 5.302 4.550 -0.002 0.000 0.339 524 Y C -0.474 175.381 175.900 -0.075 0.000 1.084 524 Y CA -1.102 57.184 58.100 0.311 0.000 1.068 524 Y CB 1.924 40.449 38.460 0.108 0.000 1.294 524 Y HN 0.793 nan 8.280 nan 0.000 0.480 525 H N 0.496 119.429 119.070 -0.227 0.000 2.538 525 H HA 0.464 5.018 4.556 -0.003 0.000 0.353 525 H C -1.139 173.892 175.328 -0.494 0.000 1.109 525 H CA -0.742 54.877 56.048 -0.715 0.000 1.192 525 H CB 0.851 29.974 29.762 -1.065 0.000 1.555 525 H HN 0.621 nan 8.280 nan 0.000 0.518 526 H N 3.725 122.293 119.070 -0.836 0.000 2.548 526 H HA 0.151 4.705 4.556 -0.003 0.000 0.331 526 H C 0.018 175.070 175.328 -0.459 0.000 1.093 526 H CA -0.103 55.646 56.048 -0.498 0.000 1.367 526 H CB 1.420 30.939 29.762 -0.405 0.000 1.455 526 H HN 0.755 nan 8.280 nan 0.000 0.519 527 Q N 1.244 120.995 119.800 -0.081 0.000 2.103 527 Q HA 0.031 4.369 4.340 -0.002 0.000 0.219 527 Q C 0.096 176.084 176.000 -0.019 0.000 0.784 527 Q CA -0.415 55.380 55.803 -0.013 0.000 1.014 527 Q CB 0.707 29.487 28.738 0.070 0.000 1.183 527 Q HN 0.648 nan 8.270 nan 0.000 0.469 528 N N 0.075 118.741 118.700 -0.057 0.000 2.327 528 N HA -0.033 4.706 4.740 -0.002 0.000 0.257 528 N C 0.610 176.091 175.510 -0.048 0.000 1.281 528 N CA 0.003 53.016 53.050 -0.062 0.000 0.942 528 N CB 0.491 38.916 38.487 -0.104 0.000 1.199 528 N HN -0.061 nan 8.380 nan 0.000 0.532 529 E N -0.939 119.238 120.200 -0.038 0.000 2.208 529 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 529 E C 0.978 177.552 176.600 -0.043 0.000 0.988 529 E CA 0.760 57.142 56.400 -0.029 0.000 0.828 529 E CB -0.257 29.434 29.700 -0.017 0.000 0.763 529 E HN 0.618 nan 8.360 nan 0.000 0.478 530 Q N 0.533 120.295 119.800 -0.064 0.000 2.557 530 Q HA 0.066 4.405 4.340 -0.002 0.000 0.217 530 Q C 0.415 176.361 176.000 -0.090 0.000 0.978 530 Q CA 0.398 56.155 55.803 -0.076 0.000 0.950 530 Q CB 0.250 28.930 28.738 -0.097 0.000 0.991 530 Q HN 0.243 nan 8.270 nan 0.000 0.533 531 G N -0.372 108.380 108.800 -0.079 0.000 2.539 531 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.686 531 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.686 531 G C -0.584 174.256 174.900 -0.100 0.000 1.258 531 G CA -0.610 44.445 45.100 -0.075 0.000 0.846 531 G HN 0.096 nan 8.290 nan 0.000 0.647 532 S N -0.855 114.796 115.700 -0.082 0.000 2.481 532 S HA 0.982 5.451 4.470 -0.002 0.000 0.267 532 S C 0.907 175.405 174.600 -0.169 0.000 1.174 532 S CA 0.968 59.061 58.200 -0.178 0.000 1.027 532 S CB 1.052 64.210 63.200 -0.069 0.000 1.117 532 S HN 2.539 nan 8.310 nan 0.000 0.495 533 G N -0.856 107.653 108.800 -0.486 0.000 2.359 533 G HA2 0.307 4.265 3.960 -0.002 0.000 0.314 533 G HA3 0.307 4.265 3.960 -0.002 0.000 0.314 533 G C -2.366 172.229 174.900 -0.508 0.000 1.364 533 G CA -0.972 44.066 45.100 -0.104 0.000 0.978 533 G HN 0.420 nan 8.290 nan 0.000 0.615 534 Y N -0.431 119.842 120.300 -0.045 0.000 2.524 534 Y HA 0.802 5.352 4.550 -0.000 0.000 0.344 534 Y C 0.570 176.476 175.900 0.010 0.000 1.012 534 Y CA -0.103 57.949 58.100 -0.079 0.000 1.068 534 Y CB 2.685 41.162 38.460 0.028 0.000 1.249 534 Y HN 1.282 nan 8.280 nan 0.000 0.468 535 A N 1.375 124.319 122.820 0.207 0.000 2.466 535 A HA 0.778 5.096 4.320 -0.002 0.000 0.284 535 A C -1.145 176.631 177.584 0.319 0.000 1.049 535 A CA -0.538 51.648 52.037 0.248 0.000 0.760 535 A CB 0.290 19.423 19.000 0.221 0.000 1.274 535 A HN 0.899 nan 8.150 nan 0.000 0.412 536 A N 1.922 124.874 122.820 0.220 0.000 2.388 536 A HA 0.528 4.846 4.320 -0.002 0.000 0.257 536 A C 0.049 177.737 177.584 0.173 0.000 1.095 536 A CA -0.207 51.922 52.037 0.154 0.000 0.791 536 A CB 0.242 19.278 19.000 0.060 0.000 1.029 536 A HN 0.755 nan 8.150 nan 0.000 0.489 537 D N 2.324 122.808 120.400 0.139 0.000 2.352 537 D HA 0.063 4.702 4.640 -0.002 0.000 0.245 537 D C 0.649 177.019 176.300 0.117 0.000 1.224 537 D CA -0.251 53.864 54.000 0.191 0.000 0.879 537 D CB 0.745 41.639 40.800 0.157 0.000 1.057 537 D HN 0.482 nan 8.370 nan 0.000 0.491 538 Q N 3.300 123.159 119.800 0.099 0.000 2.096 538 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 538 Q C 1.638 177.677 176.000 0.065 0.000 0.982 538 Q CA 1.228 57.062 55.803 0.051 0.000 0.850 538 Q CB -0.221 28.543 28.738 0.044 0.000 0.901 538 Q HN 0.418 nan 8.270 nan 0.000 0.422 539 K N 0.840 121.295 120.400 0.092 0.000 1.987 539 K HA -0.116 4.202 4.320 -0.002 0.000 0.216 539 K C 2.256 178.929 176.600 0.121 0.000 1.051 539 K CA 2.068 58.411 56.287 0.095 0.000 0.942 539 K CB -0.540 32.018 32.500 0.097 0.000 0.722 539 K HN 0.062 nan 8.250 nan 0.000 0.444 540 S N -0.336 115.461 115.700 0.163 0.000 2.354 540 S HA -0.149 4.319 4.470 -0.002 0.000 0.219 540 S C 2.019 176.814 174.600 0.325 0.000 1.035 540 S CA 1.919 60.272 58.200 0.255 0.000 1.037 540 S CB -0.821 62.583 63.200 0.341 0.000 0.956 540 S HN 0.514 nan 8.310 nan 0.000 0.428 541 T N 1.805 116.475 114.554 0.194 0.000 2.653 541 T HA -0.220 4.129 4.350 -0.002 0.000 0.268 541 T C 1.992 176.699 174.700 0.011 0.000 1.035 541 T CA 1.879 63.946 62.100 -0.056 0.000 1.154 541 T CB -0.436 68.289 68.868 -0.239 0.000 0.862 541 T HN 0.280 nan 8.240 nan 0.000 0.441 542 Q N 1.434 121.248 119.800 0.024 0.000 2.020 542 Q HA -0.061 4.277 4.340 -0.002 0.000 0.202 542 Q C 2.242 178.310 176.000 0.114 0.000 0.982 542 Q CA 1.536 57.356 55.803 0.028 0.000 0.838 542 Q CB -0.599 28.152 28.738 0.023 0.000 0.899 542 Q HN 0.414 nan 8.270 nan 0.000 0.423 543 N N -0.063 118.727 118.700 0.150 0.000 2.094 543 N HA -0.196 4.542 4.740 -0.002 0.000 0.191 543 N C 1.501 177.187 175.510 0.293 0.000 1.023 543 N CA 1.568 54.730 53.050 0.187 0.000 0.857 543 N CB -0.368 38.223 38.487 0.173 0.000 1.013 543 N HN 0.411 nan 8.380 nan 0.000 0.426 544 A N 1.131 124.177 122.820 0.376 0.000 1.930 544 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 544 A C 2.305 180.255 177.584 0.609 0.000 1.175 544 A CA 0.780 53.160 52.037 0.571 0.000 0.627 544 A CB -0.484 18.923 19.000 0.678 0.000 0.815 544 A HN 0.212 nan 8.150 nan 0.000 0.443 545 I N 0.091 120.925 120.570 0.440 0.000 2.353 545 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 545 I C 1.958 178.204 176.117 0.215 0.000 1.119 545 I CA 0.841 62.328 61.300 0.313 0.000 1.417 545 I CB -0.427 37.588 38.000 0.026 0.000 1.078 545 I HN 0.312 nan 8.210 nan 0.000 0.421 546 N N 1.281 120.085 118.700 0.174 0.000 2.120 546 N HA -0.118 4.621 4.740 -0.002 0.000 0.188 546 N C 1.916 177.490 175.510 0.106 0.000 1.024 546 N CA 1.680 54.800 53.050 0.116 0.000 0.852 546 N CB -0.736 37.810 38.487 0.099 0.000 1.003 546 N HN 0.403 nan 8.380 nan 0.000 0.424 547 G N 2.300 111.183 108.800 0.139 0.000 2.434 547 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.214 547 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.214 547 G C 1.481 176.379 174.900 -0.004 0.000 1.202 547 G CA 0.333 45.447 45.100 0.023 0.000 0.788 547 G HN 0.133 nan 8.290 nan 0.000 0.539 548 I N 1.598 122.227 120.570 0.097 0.000 2.264 548 I HA -0.142 4.027 4.170 -0.002 0.000 0.248 548 I C 2.868 179.037 176.117 0.086 0.000 1.111 548 I CA 1.544 62.897 61.300 0.089 0.000 1.382 548 I CB -1.589 36.544 38.000 0.222 0.000 1.060 548 I HN 0.113 nan 8.210 nan 0.000 0.418 549 T N 0.626 115.249 114.554 0.114 0.000 2.821 549 T HA -0.167 4.181 4.350 -0.002 0.000 0.267 549 T C 1.753 176.477 174.700 0.040 0.000 1.046 549 T CA 1.705 63.852 62.100 0.079 0.000 1.139 549 T CB -0.340 68.574 68.868 0.077 0.000 0.871 549 T HN 0.296 nan 8.240 nan 0.000 0.454 550 N N 0.950 119.666 118.700 0.026 0.000 2.188 550 N HA -0.051 4.688 4.740 -0.002 0.000 0.184 550 N C 1.769 177.272 175.510 -0.012 0.000 1.018 550 N CA 1.094 54.147 53.050 0.003 0.000 0.858 550 N CB -0.085 38.398 38.487 -0.007 0.000 0.989 550 N HN 0.328 nan 8.380 nan 0.000 0.426 551 K N 0.035 120.418 120.400 -0.028 0.000 2.009 551 K HA -0.106 4.213 4.320 -0.002 0.000 0.210 551 K C 1.661 178.252 176.600 -0.016 0.000 1.049 551 K CA 1.507 57.770 56.287 -0.040 0.000 0.929 551 K CB -0.260 32.197 32.500 -0.070 0.000 0.714 551 K HN 0.020 nan 8.250 nan 0.000 0.440 552 V N 2.359 122.273 119.914 0.001 0.000 2.332 552 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 552 V C 1.916 178.013 176.094 0.005 0.000 1.055 552 V CA 1.974 64.279 62.300 0.008 0.000 1.038 552 V CB -0.681 31.157 31.823 0.025 0.000 0.651 552 V HN 0.420 nan 8.190 nan 0.000 0.450 553 N N -0.005 118.698 118.700 0.006 0.000 2.381 553 N HA -0.085 4.654 4.740 -0.002 0.000 0.182 553 N C 2.034 177.544 175.510 -0.001 0.000 1.025 553 N CA 1.416 54.468 53.050 0.003 0.000 0.888 553 N CB -0.157 38.333 38.487 0.006 0.000 0.965 553 N HN 0.427 nan 8.380 nan 0.000 0.438 554 S N 0.132 115.830 115.700 -0.002 0.000 2.362 554 S HA 0.003 4.472 4.470 -0.002 0.000 0.221 554 S C 2.252 176.854 174.600 0.003 0.000 1.032 554 S CA 0.429 58.628 58.200 -0.001 0.000 0.973 554 S CB -0.144 63.052 63.200 -0.007 0.000 0.849 554 S HN 0.045 nan 8.310 nan 0.000 0.465 555 V N 2.560 122.475 119.914 0.001 0.000 2.287 555 V HA -0.197 3.922 4.120 -0.002 0.000 0.248 555 V C 2.089 178.183 176.094 0.001 0.000 1.053 555 V CA 1.669 63.973 62.300 0.006 0.000 1.027 555 V CB -0.724 31.101 31.823 0.003 0.000 0.646 555 V HN 0.448 nan 8.190 nan 0.000 0.447 556 I N -0.350 120.216 120.570 -0.007 0.000 2.226 556 I HA -0.241 3.928 4.170 -0.002 0.000 0.245 556 I C 2.541 178.644 176.117 -0.023 0.000 1.100 556 I CA 1.638 62.926 61.300 -0.019 0.000 1.374 556 I CB -0.403 37.587 38.000 -0.017 0.000 1.057 556 I HN 0.351 nan 8.210 nan 0.000 0.413 557 E N 0.731 120.924 120.200 -0.012 0.000 2.106 557 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 557 E C 2.055 178.653 176.600 -0.004 0.000 0.984 557 E CA 0.822 57.217 56.400 -0.009 0.000 0.806 557 E CB 0.155 29.855 29.700 -0.001 0.000 0.750 557 E HN 0.210 nan 8.360 nan 0.000 0.458 558 K N -0.144 120.260 120.400 0.007 0.000 2.209 558 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 558 K C 0.591 177.196 176.600 0.008 0.000 1.048 558 K CA 0.678 56.981 56.287 0.028 0.000 0.940 558 K CB 0.095 32.628 32.500 0.054 0.000 0.729 558 K HN 0.165 nan 8.250 nan 0.000 0.451 559 M N 2.770 122.345 119.600 -0.042 0.000 3.176 559 M HA 0.102 4.581 4.480 -0.002 0.000 0.284 559 M C -0.475 175.742 176.300 -0.138 0.000 1.392 559 M CA -0.586 54.631 55.300 -0.139 0.000 1.520 559 M CB -0.633 31.872 32.600 -0.158 0.000 1.100 559 M HN -0.061 nan 8.290 nan 0.000 0.555 560 N N 2.150 120.789 118.700 -0.103 0.000 2.307 560 N HA 0.128 4.867 4.740 -0.002 0.000 0.230 560 N C 0.386 175.814 175.510 -0.135 0.000 1.297 560 N CA 0.008 53.015 53.050 -0.071 0.000 0.884 560 N CB 0.930 39.422 38.487 0.007 0.000 1.115 560 N HN 0.601 nan 8.380 nan 0.000 0.436 561 I N -1.581 118.892 120.570 -0.163 0.000 2.752 561 I HA 0.032 4.200 4.170 -0.002 0.000 0.287 561 I C 0.486 176.391 176.117 -0.352 0.000 1.188 561 I CA -0.443 60.667 61.300 -0.317 0.000 1.427 561 I CB 0.264 37.966 38.000 -0.497 0.000 1.365 561 I HN 0.286 nan 8.210 nan 0.000 0.585 562 Q N 5.090 124.704 119.800 -0.311 0.000 2.314 562 Q HA 0.421 4.760 4.340 -0.002 0.000 0.257 562 Q C -1.269 174.590 176.000 -0.236 0.000 0.975 562 Q CA -0.038 55.653 55.803 -0.187 0.000 0.933 562 Q CB 0.665 29.308 28.738 -0.158 0.000 1.195 562 Q HN 0.554 nan 8.270 nan 0.000 0.426 563 F N 0.535 120.449 119.950 -0.060 0.000 2.291 563 F HA 0.305 4.831 4.527 -0.001 0.000 0.305 563 F C 1.116 176.898 175.800 -0.029 0.000 1.171 563 F CA -0.650 57.326 58.000 -0.040 0.000 1.090 563 F CB 0.258 39.238 39.000 -0.032 0.000 1.436 563 F HN 0.289 nan 8.300 nan 0.000 0.509 564 T N 1.822 116.492 114.554 0.194 0.000 2.709 564 T HA 0.324 4.673 4.350 -0.002 0.000 0.269 564 T C -0.225 174.525 174.700 0.083 0.000 1.008 564 T CA 0.336 62.495 62.100 0.099 0.000 1.194 564 T CB -0.650 68.269 68.868 0.084 0.000 0.986 564 T HN 0.659 nan 8.240 nan 0.000 0.508 565 A N 3.883 126.737 122.820 0.058 0.000 2.385 565 A HA 0.705 5.024 4.320 -0.002 0.000 0.290 565 A C -0.141 177.471 177.584 0.048 0.000 1.094 565 A CA -0.790 51.282 52.037 0.058 0.000 0.729 565 A CB 1.079 20.115 19.000 0.060 0.000 1.194 565 A HN 0.902 nan 8.150 nan 0.000 0.442 566 V N 0.107 120.049 119.914 0.047 0.000 3.141 566 V HA 1.013 5.132 4.120 -0.002 0.000 0.312 566 V C 0.532 176.651 176.094 0.042 0.000 1.157 566 V CA -0.246 62.076 62.300 0.037 0.000 1.041 566 V CB 1.197 33.033 31.823 0.021 0.000 1.071 566 V HN 1.353 nan 8.190 nan 0.000 0.441 567 G N 0.823 109.645 108.800 0.036 0.000 2.651 567 G HA2 0.568 4.526 3.960 -0.002 0.000 0.260 567 G HA3 0.568 4.526 3.960 -0.002 0.000 0.260 567 G C -0.631 174.270 174.900 0.003 0.000 1.216 567 G CA -0.653 44.474 45.100 0.044 0.000 0.913 567 G HN 0.925 nan 8.290 nan 0.000 0.535 568 K N -0.212 120.179 120.400 -0.016 0.000 2.435 568 K HA 0.398 4.717 4.320 -0.002 0.000 0.251 568 K C -0.704 175.687 176.600 -0.348 0.000 0.954 568 K CA -0.667 55.498 56.287 -0.204 0.000 0.820 568 K CB 2.790 35.127 32.500 -0.272 0.000 1.292 568 K HN 0.513 nan 8.250 nan 0.000 0.436 569 E N 1.181 121.090 120.200 -0.484 0.000 2.227 569 E HA 0.481 4.830 4.350 -0.002 0.000 0.268 569 E C -1.043 175.102 176.600 -0.759 0.000 0.990 569 E CA -0.676 55.492 56.400 -0.386 0.000 0.856 569 E CB 1.170 30.765 29.700 -0.175 0.000 1.159 569 E HN 0.247 nan 8.360 nan 0.000 0.401 570 F N 1.069 121.024 119.950 0.008 0.000 2.591 570 F HA 0.176 4.701 4.527 -0.002 0.000 0.309 570 F C 0.334 176.137 175.800 0.005 0.000 1.098 570 F CA -1.254 56.750 58.000 0.007 0.000 0.937 570 F CB 1.246 40.250 39.000 0.006 0.000 1.250 570 F HN 0.386 nan 8.300 nan 0.000 0.447 571 N N 1.470 120.271 118.700 0.167 0.000 2.347 571 N HA 0.120 4.859 4.740 -0.002 0.000 0.253 571 N C 0.692 176.261 175.510 0.099 0.000 1.274 571 N CA -0.533 52.575 53.050 0.098 0.000 0.941 571 N CB 0.463 38.988 38.487 0.063 0.000 1.200 571 N HN 0.739 nan 8.380 nan 0.000 0.514 572 K N -0.373 120.064 120.400 0.062 0.000 2.360 572 K HA -0.080 4.239 4.320 -0.002 0.000 0.201 572 K C 0.652 177.274 176.600 0.036 0.000 1.046 572 K CA 1.239 57.553 56.287 0.046 0.000 0.940 572 K CB -0.390 32.129 32.500 0.031 0.000 0.748 572 K HN 0.538 nan 8.250 nan 0.000 0.465 573 L N 1.263 122.510 121.223 0.041 0.000 2.741 573 L HA 0.186 4.525 4.340 -0.002 0.000 0.237 573 L C 0.129 177.020 176.870 0.034 0.000 1.178 573 L CA 0.031 54.888 54.840 0.029 0.000 0.973 573 L CB 0.221 42.296 42.059 0.026 0.000 1.255 573 L HN 0.180 nan 8.230 nan 0.000 0.498 574 E N -0.463 119.768 120.200 0.051 0.000 3.385 574 E HA 0.027 4.375 4.350 -0.002 0.000 0.206 574 E C 0.834 177.406 176.600 -0.046 0.000 0.997 574 E CA -0.155 56.273 56.400 0.047 0.000 1.278 574 E CB 0.819 30.624 29.700 0.174 0.000 1.165 574 E HN 0.011 nan 8.360 nan 0.000 0.452 575 K N 1.207 121.577 120.400 -0.050 0.000 2.097 575 K HA -0.056 4.263 4.320 -0.002 0.000 0.205 575 K C 1.775 178.288 176.600 -0.146 0.000 1.050 575 K CA 1.336 57.567 56.287 -0.092 0.000 0.938 575 K CB 0.189 32.659 32.500 -0.050 0.000 0.718 575 K HN 0.057 nan 8.250 nan 0.000 0.442 576 R N -0.508 119.923 120.500 -0.115 0.000 2.075 576 R HA -0.037 4.302 4.340 -0.002 0.000 0.232 576 R C 2.440 178.630 176.300 -0.182 0.000 1.126 576 R CA 1.762 57.791 56.100 -0.119 0.000 0.963 576 R CB -0.328 29.928 30.300 -0.074 0.000 0.858 576 R HN 0.273 nan 8.270 nan 0.000 0.435 577 M N 0.858 120.330 119.600 -0.213 0.000 2.117 577 M HA -0.206 4.273 4.480 -0.002 0.000 0.262 577 M C 2.192 178.085 176.300 -0.679 0.000 1.065 577 M CA 1.723 56.849 55.300 -0.290 0.000 1.114 577 M CB -0.028 32.490 32.600 -0.137 0.000 1.361 577 M HN 0.128 nan 8.290 nan 0.000 0.408 578 E N 0.084 119.680 120.200 -1.006 0.000 2.077 578 E HA -0.241 4.108 4.350 -0.002 0.000 0.193 578 E C 1.465 177.754 176.600 -0.518 0.000 0.989 578 E CA 1.497 57.140 56.400 -1.263 0.000 0.800 578 E CB -0.001 29.258 29.700 -0.736 0.000 0.746 578 E HN 0.552 nan 8.360 nan 0.000 0.452 579 N N 0.757 119.266 118.700 -0.319 0.000 2.270 579 N HA -0.118 4.621 4.740 -0.002 0.000 0.181 579 N C 1.867 177.283 175.510 -0.156 0.000 1.016 579 N CA 0.461 53.403 53.050 -0.181 0.000 0.870 579 N CB -0.214 38.195 38.487 -0.129 0.000 0.979 579 N HN 0.263 nan 8.380 nan 0.000 0.431 580 L N 0.814 121.932 121.223 -0.176 0.000 2.027 580 L HA -0.169 4.169 4.340 -0.002 0.000 0.206 580 L C 1.978 178.787 176.870 -0.101 0.000 1.074 580 L CA 1.355 56.120 54.840 -0.124 0.000 0.745 580 L CB -0.325 41.670 42.059 -0.106 0.000 0.898 580 L HN 0.118 nan 8.230 nan 0.000 0.433 581 N N 0.393 119.025 118.700 -0.113 0.000 2.104 581 N HA -0.282 4.456 4.740 -0.002 0.000 0.190 581 N C 1.606 177.113 175.510 -0.004 0.000 1.024 581 N CA 1.920 54.966 53.050 -0.006 0.000 0.853 581 N CB -0.148 38.395 38.487 0.092 0.000 1.008 581 N HN 0.275 nan 8.380 nan 0.000 0.424 582 N N 0.446 119.118 118.700 -0.047 0.000 2.142 582 N HA -0.141 4.598 4.740 -0.002 0.000 0.186 582 N C 1.496 176.980 175.510 -0.043 0.000 1.023 582 N CA 1.134 54.169 53.050 -0.026 0.000 0.852 582 N CB -0.143 38.318 38.487 -0.044 0.000 0.998 582 N HN 0.276 nan 8.380 nan 0.000 0.424 583 K N -0.221 120.134 120.400 -0.075 0.000 2.097 583 K HA -0.056 4.262 4.320 -0.002 0.000 0.206 583 K C 1.618 178.131 176.600 -0.146 0.000 1.049 583 K CA 1.002 57.231 56.287 -0.097 0.000 0.933 583 K CB -0.022 32.416 32.500 -0.104 0.000 0.717 583 K HN 0.014 nan 8.250 nan 0.000 0.442 584 V N 1.937 121.759 119.914 -0.155 0.000 2.270 584 V HA -0.244 3.874 4.120 -0.002 0.000 0.245 584 V C 1.761 177.727 176.094 -0.214 0.000 1.043 584 V CA 2.107 64.240 62.300 -0.278 0.000 1.014 584 V CB -0.470 31.262 31.823 -0.151 0.000 0.645 584 V HN 0.392 nan 8.190 nan 0.000 0.447 585 D N 0.074 120.470 120.400 -0.006 0.000 2.097 585 D HA -0.162 4.476 4.640 -0.002 0.000 0.195 585 D C 1.930 178.285 176.300 0.091 0.000 0.989 585 D CA 1.478 55.545 54.000 0.112 0.000 0.827 585 D CB -0.399 40.469 40.800 0.114 0.000 0.966 585 D HN 0.408 nan 8.370 nan 0.000 0.456 586 D N 0.156 120.570 120.400 0.024 0.000 2.144 586 D HA -0.078 4.561 4.640 -0.002 0.000 0.200 586 D C 2.154 178.458 176.300 0.007 0.000 0.978 586 D CA 1.201 55.215 54.000 0.024 0.000 0.833 586 D CB -0.556 40.242 40.800 -0.004 0.000 0.961 586 D HN 0.257 nan 8.370 nan 0.000 0.470 587 G N 0.110 108.860 108.800 -0.082 0.000 2.433 587 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.216 587 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.216 587 G C 1.635 176.516 174.900 -0.032 0.000 1.186 587 G CA 0.236 45.253 45.100 -0.137 0.000 0.779 587 G HN 0.262 nan 8.290 nan 0.000 0.543 588 F N -0.164 119.810 119.950 0.041 0.000 2.134 588 F HA -0.047 4.479 4.527 -0.002 0.000 0.299 588 F C 2.512 178.407 175.800 0.159 0.000 1.097 588 F CA 0.390 58.440 58.000 0.083 0.000 1.264 588 F CB -0.150 38.954 39.000 0.174 0.000 1.001 588 F HN 0.127 nan 8.300 nan 0.000 0.479 589 L N 0.568 121.998 121.223 0.345 0.000 2.046 589 L HA -0.231 4.107 4.340 -0.002 0.000 0.208 589 L C 1.791 178.790 176.870 0.215 0.000 1.077 589 L CA 1.877 56.884 54.840 0.278 0.000 0.747 589 L CB -0.942 41.229 42.059 0.186 0.000 0.896 589 L HN -0.030 nan 8.230 nan 0.000 0.432 590 D N -0.282 120.199 120.400 0.135 0.000 2.104 590 D HA -0.205 4.433 4.640 -0.002 0.000 0.194 590 D C 2.329 178.689 176.300 0.101 0.000 0.994 590 D CA 1.971 56.025 54.000 0.091 0.000 0.830 590 D CB -0.169 40.642 40.800 0.018 0.000 0.959 590 D HN 0.434 nan 8.370 nan 0.000 0.452 591 I N -0.433 120.164 120.570 0.045 0.000 2.142 591 I HA -0.243 3.926 4.170 -0.002 0.000 0.240 591 I C 2.362 178.495 176.117 0.026 0.000 1.078 591 I CA 1.099 62.374 61.300 -0.042 0.000 1.343 591 I CB -0.318 37.568 38.000 -0.190 0.000 1.046 591 I HN 0.089 nan 8.210 nan 0.000 0.405 592 W N 0.717 122.106 121.300 0.148 0.000 2.363 592 W HA -0.192 4.467 4.660 -0.002 0.000 0.296 592 W C 2.744 179.325 176.519 0.104 0.000 1.212 592 W CA 1.134 58.545 57.345 0.111 0.000 1.260 592 W CB -0.571 28.936 29.460 0.078 0.000 1.131 592 W HN 0.022 nan 8.180 nan 0.000 0.530 593 T N -0.770 113.984 114.554 0.335 0.000 2.777 593 T HA -0.285 4.064 4.350 -0.002 0.000 0.266 593 T C 1.292 176.115 174.700 0.206 0.000 1.040 593 T CA 1.542 63.778 62.100 0.226 0.000 1.141 593 T CB -0.667 68.307 68.868 0.176 0.000 0.868 593 T HN 0.232 nan 8.240 nan 0.000 0.444 594 Y N 2.630 122.978 120.300 0.079 0.000 2.133 594 Y HA -0.166 4.383 4.550 -0.002 0.000 0.287 594 Y C 2.252 178.180 175.900 0.046 0.000 1.134 594 Y CA 1.340 59.464 58.100 0.041 0.000 1.133 594 Y CB -0.436 38.028 38.460 0.007 0.000 0.987 594 Y HN 0.071 nan 8.280 nan 0.000 0.502 595 N N 0.744 119.556 118.700 0.186 0.000 2.025 595 N HA -0.226 4.513 4.740 -0.002 0.000 0.194 595 N C 2.050 177.594 175.510 0.058 0.000 1.044 595 N CA 1.845 54.947 53.050 0.086 0.000 0.851 595 N CB -1.087 37.491 38.487 0.151 0.000 1.036 595 N HN 0.542 nan 8.380 nan 0.000 0.422 596 A N 1.147 124.060 122.820 0.154 0.000 1.892 596 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 596 A C 2.131 179.727 177.584 0.020 0.000 1.188 596 A CA 1.788 53.886 52.037 0.103 0.000 0.631 596 A CB -0.692 18.382 19.000 0.123 0.000 0.822 596 A HN 0.407 nan 8.150 nan 0.000 0.447 597 E N -0.810 119.386 120.200 -0.007 0.000 2.106 597 E HA -0.104 4.244 4.350 -0.002 0.000 0.192 597 E C 1.920 178.455 176.600 -0.108 0.000 0.984 597 E CA 0.627 57.000 56.400 -0.045 0.000 0.806 597 E CB -0.105 29.576 29.700 -0.032 0.000 0.750 597 E HN 0.400 nan 8.360 nan 0.000 0.458 598 L N 0.524 121.621 121.223 -0.210 0.000 2.044 598 L HA -0.124 4.215 4.340 -0.002 0.000 0.205 598 L C 2.408 179.200 176.870 -0.130 0.000 1.075 598 L CA 1.110 55.802 54.840 -0.247 0.000 0.747 598 L CB -0.907 40.874 42.059 -0.463 0.000 0.903 598 L HN 0.252 nan 8.230 nan 0.000 0.435 599 L N -0.473 120.696 121.223 -0.089 0.000 2.013 599 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 599 L C 2.477 179.327 176.870 -0.032 0.000 1.073 599 L CA 1.675 56.491 54.840 -0.041 0.000 0.753 599 L CB -0.658 41.400 42.059 -0.001 0.000 0.890 599 L HN -0.009 nan 8.230 nan 0.000 0.432 600 V N -0.526 119.371 119.914 -0.028 0.000 2.343 600 V HA -0.298 3.820 4.120 -0.002 0.000 0.247 600 V C 2.568 178.646 176.094 -0.026 0.000 1.051 600 V CA 1.939 64.227 62.300 -0.020 0.000 1.036 600 V CB -0.523 31.293 31.823 -0.012 0.000 0.654 600 V HN 0.439 nan 8.190 nan 0.000 0.451 601 L N -0.976 120.224 121.223 -0.038 0.000 2.017 601 L HA -0.193 4.145 4.340 -0.002 0.000 0.208 601 L C 2.400 179.250 176.870 -0.033 0.000 1.073 601 L CA 1.263 56.081 54.840 -0.036 0.000 0.745 601 L CB -0.538 41.492 42.059 -0.048 0.000 0.894 601 L HN 0.297 nan 8.230 nan 0.000 0.432 602 L N -0.732 120.467 121.223 -0.040 0.000 2.109 602 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 602 L C 2.580 179.434 176.870 -0.026 0.000 1.086 602 L CA 1.512 56.333 54.840 -0.033 0.000 0.760 602 L CB -0.846 41.190 42.059 -0.038 0.000 0.910 602 L HN 0.164 nan 8.230 nan 0.000 0.437 603 E N -0.446 119.737 120.200 -0.028 0.000 2.208 603 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 603 E C 1.921 178.505 176.600 -0.025 0.000 0.988 603 E CA 0.441 56.823 56.400 -0.030 0.000 0.828 603 E CB -0.256 29.425 29.700 -0.031 0.000 0.763 603 E HN 0.442 nan 8.360 nan 0.000 0.478 604 N N 1.051 119.740 118.700 -0.018 0.000 2.188 604 N HA -0.160 4.579 4.740 -0.002 0.000 0.184 604 N C 1.776 177.283 175.510 -0.005 0.000 1.018 604 N CA 0.966 54.010 53.050 -0.010 0.000 0.858 604 N CB -0.193 38.289 38.487 -0.009 0.000 0.989 604 N HN 0.170 nan 8.380 nan 0.000 0.426 605 E N 1.153 121.350 120.200 -0.006 0.000 2.051 605 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 605 E C 1.830 178.439 176.600 0.015 0.000 0.991 605 E CA 1.151 57.553 56.400 0.003 0.000 0.799 605 E CB 0.079 29.777 29.700 -0.002 0.000 0.748 605 E HN 0.109 nan 8.360 nan 0.000 0.449 606 R N -0.255 120.247 120.500 0.003 0.000 2.081 606 R HA -0.078 4.261 4.340 -0.002 0.000 0.235 606 R C 2.450 178.753 176.300 0.005 0.000 1.131 606 R CA 1.756 57.859 56.100 0.006 0.000 0.960 606 R CB -1.172 29.110 30.300 -0.028 0.000 0.856 606 R HN 0.286 nan 8.270 nan 0.000 0.436 607 T N 2.139 116.680 114.554 -0.022 0.000 2.746 607 T HA -0.050 4.299 4.350 -0.002 0.000 0.267 607 T C 2.026 176.715 174.700 -0.019 0.000 1.039 607 T CA 0.962 63.035 62.100 -0.044 0.000 1.142 607 T CB -0.143 68.701 68.868 -0.040 0.000 0.866 607 T HN 0.141 nan 8.240 nan 0.000 0.444 608 L N 0.820 122.063 121.223 0.034 0.000 2.093 608 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 608 L C 2.398 179.309 176.870 0.069 0.000 1.085 608 L CA 1.069 55.950 54.840 0.068 0.000 0.755 608 L CB -0.532 41.551 42.059 0.040 0.000 0.904 608 L HN 0.198 nan 8.230 nan 0.000 0.435 609 D N -0.291 120.163 120.400 0.091 0.000 2.149 609 D HA -0.186 4.453 4.640 -0.002 0.000 0.201 609 D C 1.923 178.280 176.300 0.096 0.000 0.972 609 D CA 0.959 55.063 54.000 0.173 0.000 0.835 609 D CB -0.115 40.835 40.800 0.250 0.000 0.966 609 D HN 0.171 nan 8.370 nan 0.000 0.476 610 F N 2.102 121.963 119.950 -0.148 0.000 2.126 610 F HA -0.232 4.294 4.527 -0.003 0.000 0.299 610 F C 2.327 177.933 175.800 -0.324 0.000 1.096 610 F CA 1.574 59.408 58.000 -0.277 0.000 1.255 610 F CB -0.343 38.460 39.000 -0.329 0.000 0.997 610 F HN 0.049 nan 8.300 nan 0.000 0.479 611 H N -0.839 118.089 119.070 -0.236 0.000 2.357 611 H HA -0.120 4.435 4.556 -0.002 0.000 0.301 611 H C 2.016 177.109 175.328 -0.393 0.000 1.082 611 H CA 1.561 57.400 56.048 -0.349 0.000 1.342 611 H CB -0.782 28.856 29.762 -0.207 0.000 1.389 611 H HN 0.272 nan 8.280 nan 0.000 0.511 612 D N 0.355 120.676 120.400 -0.131 0.000 2.133 612 D HA -0.149 4.490 4.640 -0.002 0.000 0.195 612 D C 2.427 178.539 176.300 -0.312 0.000 0.997 612 D CA 1.515 55.431 54.000 -0.140 0.000 0.840 612 D CB -0.111 40.722 40.800 0.055 0.000 0.947 612 D HN 0.211 nan 8.370 nan 0.000 0.452 613 S N -0.463 114.872 115.700 -0.609 0.000 2.368 613 S HA -0.141 4.328 4.470 -0.002 0.000 0.225 613 S C 1.755 175.968 174.600 -0.645 0.000 1.030 613 S CA 1.243 58.834 58.200 -1.016 0.000 0.999 613 S CB -0.298 62.076 63.200 -1.376 0.000 0.844 613 S HN 0.240 nan 8.310 nan 0.000 0.459 614 N N 1.057 119.335 118.700 -0.702 0.000 2.244 614 N HA -0.032 4.707 4.740 -0.002 0.000 0.183 614 N C 1.757 176.849 175.510 -0.697 0.000 1.016 614 N CA 1.268 53.867 53.050 -0.751 0.000 0.866 614 N CB -0.630 37.219 38.487 -1.062 0.000 0.980 614 N HN 0.324 nan 8.380 nan 0.000 0.430 615 V N 1.313 120.850 119.914 -0.629 0.000 2.379 615 V HA -0.168 3.950 4.120 -0.002 0.000 0.245 615 V C 2.425 178.412 176.094 -0.177 0.000 1.044 615 V CA 1.324 63.368 62.300 -0.427 0.000 1.036 615 V CB -0.384 31.215 31.823 -0.374 0.000 0.664 615 V HN 0.195 nan 8.190 nan 0.000 0.453 616 K N 1.391 121.707 120.400 -0.140 0.000 2.009 616 K HA -0.173 4.146 4.320 -0.002 0.000 0.210 616 K C 1.879 178.543 176.600 0.106 0.000 1.049 616 K CA 1.938 58.273 56.287 0.080 0.000 0.929 616 K CB -0.587 31.964 32.500 0.085 0.000 0.714 616 K HN 0.427 nan 8.250 nan 0.000 0.440 617 N N 0.512 119.185 118.700 -0.046 0.000 2.166 617 N HA -0.163 4.576 4.740 -0.002 0.000 0.186 617 N C 1.641 177.153 175.510 0.003 0.000 1.019 617 N CA 1.290 54.324 53.050 -0.028 0.000 0.856 617 N CB -0.334 38.092 38.487 -0.102 0.000 0.993 617 N HN 0.195 nan 8.380 nan 0.000 0.426 618 L N 0.123 121.329 121.223 -0.030 0.000 2.156 618 L HA -0.074 4.265 4.340 -0.002 0.000 0.208 618 L C 2.154 179.087 176.870 0.104 0.000 1.095 618 L CA 1.284 56.130 54.840 0.009 0.000 0.770 618 L CB -0.766 41.257 42.059 -0.059 0.000 0.914 618 L HN 0.091 nan 8.230 nan 0.000 0.439 619 Y N 0.274 120.610 120.300 0.060 0.000 2.200 619 Y HA -0.173 4.376 4.550 -0.002 0.000 0.290 619 Y C 2.365 178.374 175.900 0.183 0.000 1.137 619 Y CA 1.880 60.095 58.100 0.191 0.000 1.163 619 Y CB 0.000 38.638 38.460 0.296 0.000 0.988 619 Y HN 0.238 nan 8.280 nan 0.000 0.518 620 E N 0.563 120.836 120.200 0.120 0.000 2.208 620 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 620 E C 2.064 178.634 176.600 -0.050 0.000 0.988 620 E CA 0.928 57.333 56.400 0.009 0.000 0.828 620 E CB -0.262 29.491 29.700 0.088 0.000 0.763 620 E HN 0.531 nan 8.360 nan 0.000 0.478 621 K N 1.013 121.397 120.400 -0.027 0.000 2.057 621 K HA -0.097 4.222 4.320 -0.002 0.000 0.207 621 K C 2.018 178.556 176.600 -0.103 0.000 1.049 621 K CA 1.069 57.334 56.287 -0.037 0.000 0.931 621 K CB 0.158 32.658 32.500 -0.000 0.000 0.714 621 K HN -0.070 nan 8.250 nan 0.000 0.440 622 V N 2.007 121.823 119.914 -0.163 0.000 2.323 622 V HA -0.172 3.947 4.120 -0.002 0.000 0.244 622 V C 2.455 178.243 176.094 -0.509 0.000 1.041 622 V CA 1.572 63.666 62.300 -0.343 0.000 1.025 622 V CB -0.462 31.122 31.823 -0.398 0.000 0.656 622 V HN 0.362 nan 8.190 nan 0.000 0.451 623 K N 1.043 121.174 120.400 -0.450 0.000 2.360 623 K HA -0.160 4.159 4.320 -0.002 0.000 0.201 623 K C 2.117 178.627 176.600 -0.149 0.000 1.046 623 K CA 1.769 57.914 56.287 -0.235 0.000 0.940 623 K CB -0.172 32.247 32.500 -0.135 0.000 0.748 623 K HN 0.646 nan 8.250 nan 0.000 0.465 624 S N -0.950 114.664 115.700 -0.143 0.000 2.503 624 S HA 0.024 4.492 4.470 -0.002 0.000 0.217 624 S C 1.668 176.225 174.600 -0.072 0.000 0.999 624 S CA -0.127 58.028 58.200 -0.075 0.000 0.914 624 S CB 0.251 63.424 63.200 -0.044 0.000 0.782 624 S HN 0.312 nan 8.310 nan 0.000 0.520 625 Q N 1.114 120.835 119.800 -0.132 0.000 2.063 625 Q HA 0.226 4.565 4.340 -0.002 0.000 0.194 625 Q C 2.207 178.165 176.000 -0.069 0.000 0.974 625 Q CA 1.049 56.802 55.803 -0.084 0.000 0.827 625 Q CB -0.454 28.198 28.738 -0.144 0.000 0.902 625 Q HN 0.443 nan 8.270 nan 0.000 0.462 626 L N 0.934 121.985 121.223 -0.287 0.000 2.021 626 L HA -0.309 4.029 4.340 -0.002 0.000 0.215 626 L C 1.554 178.378 176.870 -0.076 0.000 1.074 626 L CA 1.520 56.183 54.840 -0.295 0.000 0.760 626 L CB -0.824 40.865 42.059 -0.617 0.000 0.889 626 L HN 0.331 nan 8.230 nan 0.000 0.433 627 K N -1.220 119.133 120.400 -0.079 0.000 5.335 627 K HA -0.336 3.982 4.320 -0.002 0.000 0.272 627 K C 1.312 177.919 176.600 0.011 0.000 0.665 627 K CA 2.290 58.572 56.287 -0.008 0.000 0.885 627 K CB -1.091 31.430 32.500 0.036 0.000 0.784 627 K HN 0.321 nan 8.250 nan 0.000 0.859 628 N N 0.956 119.698 118.700 0.071 0.000 2.392 628 N HA 0.015 4.754 4.740 -0.002 0.000 0.177 628 N C 0.704 176.319 175.510 0.175 0.000 1.066 628 N CA 0.357 53.483 53.050 0.127 0.000 0.895 628 N CB -0.108 38.468 38.487 0.148 0.000 0.988 628 N HN 0.305 nan 8.380 nan 0.000 0.457 629 N N 1.151 119.936 118.700 0.141 0.000 2.575 629 N HA 0.090 4.829 4.740 -0.002 0.000 0.192 629 N C 0.226 175.635 175.510 -0.169 0.000 1.200 629 N CA 0.212 53.382 53.050 0.200 0.000 0.897 629 N CB 0.552 39.306 38.487 0.446 0.000 0.990 629 N HN 0.208 nan 8.380 nan 0.000 0.449 630 A N 0.200 122.745 122.820 -0.458 0.000 2.490 630 A HA 0.455 4.774 4.320 -0.002 0.000 0.292 630 A C -1.299 175.814 177.584 -0.784 0.000 1.047 630 A CA -0.955 50.547 52.037 -0.892 0.000 0.632 630 A CB 0.948 19.457 19.000 -0.818 0.000 1.323 630 A HN 0.164 nan 8.150 nan 0.000 0.448 631 K N 0.210 120.192 120.400 -0.697 0.000 2.352 631 K HA 0.792 5.110 4.320 -0.002 0.000 0.240 631 K C -0.923 175.539 176.600 -0.230 0.000 1.017 631 K CA -0.711 55.372 56.287 -0.340 0.000 0.851 631 K CB 1.883 34.256 32.500 -0.211 0.000 1.261 631 K HN 0.567 nan 8.250 nan 0.000 0.451 632 E N 1.044 121.107 120.200 -0.228 0.000 2.146 632 E HA 0.197 4.546 4.350 -0.002 0.000 0.282 632 E C -0.361 176.125 176.600 -0.191 0.000 0.989 632 E CA -0.415 55.771 56.400 -0.356 0.000 0.799 632 E CB 1.066 30.559 29.700 -0.345 0.000 1.088 632 E HN 0.459 nan 8.360 nan 0.000 0.397 633 I N 1.035 121.509 120.570 -0.159 0.000 4.987 633 I HA 0.138 4.306 4.170 -0.002 0.000 0.240 633 I C 1.928 178.024 176.117 -0.036 0.000 0.946 633 I CA -0.046 61.216 61.300 -0.063 0.000 2.026 633 I CB -0.614 37.376 38.000 -0.017 0.000 1.509 633 I HN 0.589 nan 8.210 nan 0.000 0.472 634 G N 1.146 109.945 108.800 -0.002 0.000 3.262 634 G HA2 0.030 3.989 3.960 -0.002 0.000 0.222 634 G HA3 0.030 3.989 3.960 -0.002 0.000 0.222 634 G C -0.200 174.724 174.900 0.041 0.000 1.269 634 G CA -0.061 45.056 45.100 0.028 0.000 1.032 634 G HN 0.581 nan 8.290 nan 0.000 0.502 635 N N -1.203 117.503 118.700 0.010 0.000 2.889 635 N HA -0.190 4.549 4.740 -0.002 0.000 0.286 635 N C 1.212 176.791 175.510 0.116 0.000 1.721 635 N CA 0.409 53.495 53.050 0.060 0.000 1.506 635 N CB -0.528 38.041 38.487 0.137 0.000 0.882 635 N HN 0.750 nan 8.380 nan 0.000 0.501 636 G N -0.027 108.865 108.800 0.154 0.000 2.234 636 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.235 636 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.235 636 G C 0.218 175.384 174.900 0.444 0.000 0.997 636 G CA 0.320 45.618 45.100 0.331 0.000 0.623 636 G HN 0.763 nan 8.290 nan 0.000 0.514 637 C N 0.558 119.973 119.300 0.191 0.000 2.391 637 C HA 0.873 5.332 4.460 -0.002 0.000 0.339 637 C C -0.467 174.463 174.990 -0.100 0.000 1.205 637 C CA -0.745 58.395 59.018 0.203 0.000 1.937 637 C CB 0.551 28.392 27.740 0.167 0.000 2.341 637 C HN 0.298 nan 8.230 nan 0.000 0.516 638 F N 0.849 120.842 119.950 0.072 0.000 2.539 638 F HA 0.365 4.891 4.527 -0.003 0.000 0.318 638 F C 0.283 176.034 175.800 -0.082 0.000 1.135 638 F CA -0.572 57.373 58.000 -0.093 0.000 0.915 638 F CB 0.994 39.834 39.000 -0.268 0.000 1.176 638 F HN 0.519 nan 8.300 nan 0.000 0.440 639 E N 3.367 123.573 120.200 0.010 0.000 2.089 639 E HA 0.233 4.582 4.350 -0.002 0.000 0.284 639 E C -0.983 175.564 176.600 -0.088 0.000 1.023 639 E CA -0.627 55.799 56.400 0.043 0.000 0.819 639 E CB 0.749 30.473 29.700 0.039 0.000 1.076 639 E HN 0.322 nan 8.360 nan 0.000 0.396 640 F N 2.214 122.095 119.950 -0.116 0.000 2.578 640 F HA -0.041 4.485 4.527 -0.002 0.000 0.381 640 F C 1.235 176.976 175.800 -0.099 0.000 1.069 640 F CA 0.465 58.328 58.000 -0.229 0.000 1.231 640 F CB 0.115 38.928 39.000 -0.313 0.000 1.086 640 F HN 0.624 nan 8.300 nan 0.000 0.564 641 Y N 0.864 121.151 120.300 -0.023 0.000 2.314 641 Y HA -0.221 4.328 4.550 -0.002 0.000 0.293 641 Y C 2.046 178.009 175.900 0.105 0.000 1.129 641 Y CA 0.890 59.017 58.100 0.046 0.000 1.201 641 Y CB -0.055 38.442 38.460 0.060 0.000 0.999 641 Y HN 0.709 nan 8.280 nan 0.000 0.541 642 H N -2.128 117.167 119.070 0.376 0.000 2.592 642 H HA 0.225 4.780 4.556 -0.002 0.000 0.265 642 H C -0.273 175.188 175.328 0.221 0.000 0.955 642 H CA -0.334 55.875 56.048 0.268 0.000 1.175 642 H CB 0.087 30.007 29.762 0.263 0.000 1.433 642 H HN -0.291 nan 8.280 nan 0.000 0.537 643 K N 0.032 120.542 120.400 0.184 0.000 7.314 643 K HA -0.156 4.163 4.320 -0.002 0.000 0.694 643 K C -0.203 176.561 176.600 0.273 0.000 2.568 643 K CA 0.876 57.260 56.287 0.162 0.000 1.889 643 K CB -1.964 30.620 32.500 0.141 0.000 2.060 643 K HN 0.776 nan 8.250 nan 0.000 0.284 644 c N 0.889 119.520 118.600 0.052 0.000 3.236 644 c HA 0.643 5.211 4.570 -0.002 0.000 0.312 644 c C -0.100 173.954 174.090 -0.060 0.000 1.374 644 c CA -0.979 55.396 56.329 0.077 0.000 1.455 644 c CB 1.669 44.325 42.510 0.243 0.000 1.834 644 c HN 0.752 nan 8.230 nan 0.000 0.460 645 D N 1.223 121.607 120.400 -0.026 0.000 2.369 645 D HA 0.072 4.710 4.640 -0.002 0.000 0.241 645 D C 0.859 177.102 176.300 -0.096 0.000 1.271 645 D CA 0.048 54.015 54.000 -0.055 0.000 0.942 645 D CB 0.531 41.314 40.800 -0.029 0.000 1.129 645 D HN 0.732 nan 8.370 nan 0.000 0.476 646 N N -0.235 118.402 118.700 -0.105 0.000 2.142 646 N HA -0.163 4.576 4.740 -0.002 0.000 0.186 646 N C 1.559 177.007 175.510 -0.104 0.000 1.023 646 N CA 0.400 53.364 53.050 -0.142 0.000 0.852 646 N CB 0.198 38.581 38.487 -0.173 0.000 0.998 646 N HN 0.395 nan 8.380 nan 0.000 0.424 647 E N 1.214 121.371 120.200 -0.071 0.000 2.160 647 E HA -0.198 4.151 4.350 -0.002 0.000 0.195 647 E C 2.120 178.706 176.600 -0.023 0.000 0.991 647 E CA 0.651 57.026 56.400 -0.042 0.000 0.810 647 E CB -0.378 29.306 29.700 -0.026 0.000 0.742 647 E HN 0.379 nan 8.360 nan 0.000 0.466 648 c N 0.500 119.089 118.600 -0.018 0.000 2.476 648 c HA -0.040 4.529 4.570 -0.002 0.000 0.278 648 c C 2.627 176.702 174.090 -0.025 0.000 1.274 648 c CA 0.675 57.019 56.329 0.024 0.000 1.713 648 c CB -0.897 41.648 42.510 0.058 0.000 2.039 648 c HN 0.381 nan 8.230 nan 0.000 0.484 649 M N 1.122 120.654 119.600 -0.113 0.000 2.337 649 M HA -0.118 4.361 4.480 -0.002 0.000 0.261 649 M C 1.881 178.107 176.300 -0.124 0.000 1.067 649 M CA 1.743 56.949 55.300 -0.158 0.000 1.074 649 M CB -1.516 31.018 32.600 -0.109 0.000 1.395 649 M HN 0.609 nan 8.290 nan 0.000 0.431 650 E N 0.661 120.816 120.200 -0.075 0.000 2.152 650 E HA -0.098 4.251 4.350 -0.002 0.000 0.192 650 E C 1.927 178.489 176.600 -0.062 0.000 0.983 650 E CA 1.650 58.010 56.400 -0.067 0.000 0.818 650 E CB -0.120 29.560 29.700 -0.034 0.000 0.758 650 E HN 0.514 nan 8.360 nan 0.000 0.467 651 S N -0.548 115.141 115.700 -0.017 0.000 2.374 651 S HA -0.188 4.281 4.470 -0.002 0.000 0.227 651 S C 2.081 176.665 174.600 -0.027 0.000 1.037 651 S CA 1.462 59.676 58.200 0.023 0.000 1.024 651 S CB -0.866 62.405 63.200 0.119 0.000 0.861 651 S HN 0.131 nan 8.310 nan 0.000 0.456 652 V N 2.556 122.402 119.914 -0.114 0.000 2.307 652 V HA -0.151 3.967 4.120 -0.002 0.000 0.245 652 V C 2.962 178.897 176.094 -0.265 0.000 1.045 652 V CA 2.129 64.286 62.300 -0.238 0.000 1.024 652 V CB -0.874 30.761 31.823 -0.314 0.000 0.651 652 V HN 0.464 nan 8.190 nan 0.000 0.449 653 R N 1.652 121.934 120.500 -0.364 0.000 2.083 653 R HA -0.169 4.169 4.340 -0.002 0.000 0.237 653 R C 1.740 177.999 176.300 -0.067 0.000 1.137 653 R CA 1.857 57.729 56.100 -0.381 0.000 0.951 653 R CB -0.635 29.450 30.300 -0.359 0.000 0.851 653 R HN 0.806 nan 8.270 nan 0.000 0.434 654 N N 0.007 118.681 118.700 -0.044 0.000 2.471 654 N HA 0.046 4.785 4.740 -0.002 0.000 0.205 654 N C 0.766 176.283 175.510 0.012 0.000 1.251 654 N CA 0.727 53.782 53.050 0.008 0.000 0.843 654 N CB 0.360 38.852 38.487 0.009 0.000 1.044 654 N HN 0.325 nan 8.380 nan 0.000 0.461 655 G N -1.076 107.725 108.800 0.001 0.000 2.205 655 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.269 655 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.269 655 G C 0.682 175.587 174.900 0.008 0.000 0.977 655 G CA 1.262 46.365 45.100 0.006 0.000 0.652 655 G HN 0.754 nan 8.290 nan 0.000 0.539 656 T N -3.736 110.825 114.554 0.012 0.000 4.536 656 T HA 0.408 4.756 4.350 -0.002 0.000 0.337 656 T C 0.722 175.451 174.700 0.049 0.000 1.148 656 T CA 0.638 62.753 62.100 0.024 0.000 0.923 656 T CB 0.350 69.233 68.868 0.024 0.000 1.977 656 T HN 1.645 nan 8.240 nan 0.000 0.477 657 Y N 0.950 121.127 120.300 -0.205 0.000 2.861 657 Y HA -0.125 4.423 4.550 -0.002 0.000 0.091 657 Y C -0.687 174.966 175.900 -0.412 0.000 1.957 657 Y CA 0.379 58.179 58.100 -0.499 0.000 1.092 657 Y CB -1.130 37.077 38.460 -0.421 0.000 1.742 657 Y HN 0.791 nan 8.280 nan 0.000 0.314 658 D N 6.197 126.413 120.400 -0.306 0.000 2.683 658 D HA 0.264 4.902 4.640 -0.002 0.000 0.309 658 D C -1.074 175.376 176.300 0.249 0.000 1.238 658 D CA 0.055 54.064 54.000 0.015 0.000 0.936 658 D CB -0.444 40.401 40.800 0.076 0.000 1.001 658 D HN 0.467 nan 8.370 nan 0.000 0.505 659 Y N 0.574 120.790 120.300 -0.140 0.000 2.429 659 Y HA 0.448 4.997 4.550 -0.002 0.000 0.342 659 Y C -1.735 174.181 175.900 0.027 0.000 1.004 659 Y CA -2.673 55.348 58.100 -0.132 0.000 1.075 659 Y CB 1.398 39.664 38.460 -0.323 0.000 1.214 659 Y HN 0.049 nan 8.280 nan 0.000 0.455 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.181 63.100 0.134 0.000 0.800 660 P CB 0.000 31.752 31.700 0.087 0.000 0.726