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 1qfz_1_B DATA FIRST_RESID 514 DATA SEQUENCE SKKQDENIVV NKFKPKEPYV GRCLLNTKIT GDDAPGETWH MVFSTEGEVP DATA SEQUENCE YREGQSIGIV PDGIDKNGKP HKLRLYSIAS SAIGDFGDSK TVSLCVKRLV DATA SEQUENCE YTNDAGEVVK GVCSNFLCDL KPGSEVKITG PVGKEMLMPK DPNATVIMLG DATA SEQUENCE TGTGIAPFRS FLWKMFFEKH EDYQFNGLAW LFLGVPTSSS LLYKEEFEKM DATA SEQUENCE KEKAPENFRL DFAVSREQVN DKGEKMYIQT RMAQYAEELW ELLKKDNTFV DATA SEQUENCE YMCGLKGMEK GIDDIMVSLA AKDGIDWIEY KRTLKKAEQW NVEVS 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 514 S HA 0.000 nan 4.470 nan 0.000 0.327 514 S C 0.000 174.642 174.600 0.070 0.000 1.055 514 S CA 0.000 58.234 58.200 0.056 0.000 1.107 514 S CB 0.000 63.227 63.200 0.045 0.000 0.593 515 K N 1.253 121.722 120.400 0.115 0.000 2.418 515 K HA 0.161 4.480 4.320 -0.003 0.000 0.195 515 K C 0.293 176.923 176.600 0.050 0.000 1.035 515 K CA 0.338 56.717 56.287 0.154 0.000 1.003 515 K CB 0.071 32.786 32.500 0.358 0.000 0.793 515 K HN 0.344 nan 8.250 nan 0.000 0.494 516 K N 1.374 121.797 120.400 0.040 0.000 2.095 516 K HA 0.177 4.495 4.320 -0.003 0.000 0.252 516 K C -0.160 176.404 176.600 -0.060 0.000 0.977 516 K CA -0.410 55.862 56.287 -0.025 0.000 0.900 516 K CB 0.979 33.505 32.500 0.043 0.000 1.060 516 K HN -0.012 nan 8.250 nan 0.000 0.449 517 Q N 2.245 121.968 119.800 -0.129 0.000 2.815 517 Q HA -0.023 4.316 4.340 -0.003 0.000 0.235 517 Q C -0.257 175.682 176.000 -0.102 0.000 1.354 517 Q CA 0.105 55.816 55.803 -0.153 0.000 0.953 517 Q CB -0.101 28.471 28.738 -0.276 0.000 1.613 517 Q HN 0.488 nan 8.270 nan 0.000 0.572 518 D N -0.538 119.828 120.400 -0.057 0.000 2.469 518 D HA -0.016 4.623 4.640 -0.003 0.000 0.215 518 D C -0.287 175.995 176.300 -0.030 0.000 1.154 518 D CA -0.196 53.785 54.000 -0.032 0.000 0.832 518 D CB 0.447 41.245 40.800 -0.004 0.000 1.008 518 D HN 0.085 nan 8.370 nan 0.000 0.506 519 E N 1.964 122.140 120.200 -0.040 0.000 2.383 519 E HA 0.057 4.405 4.350 -0.003 0.000 0.257 519 E C 0.184 176.764 176.600 -0.034 0.000 1.079 519 E CA 0.052 56.433 56.400 -0.032 0.000 0.934 519 E CB 0.038 29.718 29.700 -0.033 0.000 0.978 519 E HN 0.103 nan 8.360 nan 0.000 0.462 520 N N 0.960 119.646 118.700 -0.023 0.000 2.776 520 N HA -0.234 4.504 4.740 -0.003 0.000 0.249 520 N C -0.042 175.455 175.510 -0.023 0.000 1.111 520 N CA 0.349 53.385 53.050 -0.022 0.000 0.711 520 N CB -1.851 36.621 38.487 -0.025 0.000 1.065 520 N HN 0.532 nan 8.380 nan 0.000 0.556 521 I N 0.135 120.694 120.570 -0.017 0.000 2.815 521 I HA 0.039 4.207 4.170 -0.003 0.000 0.291 521 I C 0.076 176.193 176.117 -0.001 0.000 1.209 521 I CA 0.085 61.380 61.300 -0.009 0.000 1.431 521 I CB 0.698 38.698 38.000 0.000 0.000 1.351 521 I HN -0.016 nan 8.210 nan 0.000 0.585 522 V N 7.735 127.655 119.914 0.010 0.000 2.487 522 V HA 0.586 4.704 4.120 -0.003 0.000 0.298 522 V C -0.580 175.536 176.094 0.036 0.000 1.028 522 V CA -0.515 61.795 62.300 0.016 0.000 0.860 522 V CB 1.576 33.406 31.823 0.013 0.000 0.991 522 V HN 0.682 nan 8.190 nan 0.000 0.427 523 V N 1.248 121.180 119.914 0.029 0.000 2.789 523 V HA 0.661 4.779 4.120 -0.003 0.000 0.311 523 V C -0.115 175.999 176.094 0.032 0.000 1.073 523 V CA -0.989 61.335 62.300 0.040 0.000 0.921 523 V CB 1.422 33.267 31.823 0.036 0.000 1.009 523 V HN 0.888 nan 8.190 nan 0.000 0.426 524 N N 0.902 119.632 118.700 0.051 0.000 2.735 524 N HA -0.219 4.519 4.740 -0.003 0.000 0.248 524 N C 0.929 176.445 175.510 0.009 0.000 1.083 524 N CA 1.057 54.135 53.050 0.046 0.000 0.703 524 N CB -0.934 37.572 38.487 0.031 0.000 1.005 524 N HN 0.952 nan 8.380 nan 0.000 0.550 525 K N -0.245 120.152 120.400 -0.006 0.000 2.057 525 K HA -0.038 4.281 4.320 -0.003 0.000 0.207 525 K C -0.233 176.169 176.600 -0.330 0.000 1.049 525 K CA 1.078 57.256 56.287 -0.181 0.000 0.931 525 K CB 0.120 32.498 32.500 -0.203 0.000 0.714 525 K HN 0.232 nan 8.250 nan 0.000 0.440 526 F N 1.168 121.152 119.950 0.056 0.000 2.436 526 F HA 0.353 4.879 4.527 -0.003 0.000 0.340 526 F C -0.078 175.755 175.800 0.055 0.000 1.113 526 F CA -0.982 57.059 58.000 0.069 0.000 1.022 526 F CB 1.740 40.805 39.000 0.108 0.000 1.128 526 F HN -0.275 nan 8.300 nan 0.000 0.466 527 K N 4.223 124.747 120.400 0.206 0.000 2.166 527 K HA 0.421 4.739 4.320 -0.003 0.000 0.245 527 K C -1.820 174.855 176.600 0.124 0.000 0.967 527 K CA -2.141 54.223 56.287 0.128 0.000 0.863 527 K CB 0.991 33.534 32.500 0.072 0.000 1.107 527 K HN 0.115 nan 8.250 nan 0.000 0.436 528 P HA -0.171 nan 4.420 nan 0.000 0.221 528 P C -0.005 177.322 177.300 0.045 0.000 1.145 528 P CA 1.292 64.428 63.100 0.061 0.000 0.795 528 P CB 0.433 32.160 31.700 0.045 0.000 0.775 529 K N 0.463 120.890 120.400 0.045 0.000 2.062 529 K HA -0.087 4.231 4.320 -0.003 0.000 0.205 529 K C 0.560 177.184 176.600 0.039 0.000 1.051 529 K CA 1.197 57.503 56.287 0.031 0.000 0.941 529 K CB -0.409 32.106 32.500 0.026 0.000 0.719 529 K HN 0.294 nan 8.250 nan 0.000 0.440 530 E N 0.530 120.773 120.200 0.071 0.000 3.037 530 E HA 0.216 4.564 4.350 -0.003 0.000 0.220 530 E C -2.606 174.098 176.600 0.174 0.000 1.142 530 E CA -1.941 54.516 56.400 0.095 0.000 0.888 530 E CB 0.739 30.497 29.700 0.096 0.000 1.329 530 E HN 0.046 nan 8.360 nan 0.000 0.409 531 P HA 0.061 nan 4.420 nan 0.000 0.278 531 P C -0.719 176.571 177.300 -0.017 0.000 1.258 531 P CA -0.674 62.492 63.100 0.111 0.000 0.811 531 P CB 0.727 32.443 31.700 0.028 0.000 1.063 532 Y N 1.157 121.210 120.300 -0.411 0.000 2.377 532 Y HA 0.242 4.790 4.550 -0.003 0.000 0.330 532 Y C -0.442 175.261 175.900 -0.328 0.000 1.108 532 Y CA -0.093 57.597 58.100 -0.684 0.000 1.308 532 Y CB 0.471 38.062 38.460 -1.449 0.000 1.216 532 Y HN 0.002 nan 8.280 nan 0.000 0.518 533 V N 7.983 127.277 119.914 -1.034 0.000 2.318 533 V HA 0.482 4.600 4.120 -0.003 0.000 0.271 533 V C 0.647 176.282 176.094 -0.766 0.000 1.030 533 V CA 0.004 61.908 62.300 -0.659 0.000 0.844 533 V CB 0.316 31.903 31.823 -0.393 0.000 1.015 533 V HN 1.017 nan 8.190 nan 0.000 0.460 534 G N 5.010 113.607 108.800 -0.339 0.000 2.642 534 G HA2 0.748 4.706 3.960 -0.003 0.000 0.291 534 G HA3 0.748 4.706 3.960 -0.003 0.000 0.291 534 G C -0.611 174.218 174.900 -0.118 0.000 1.345 534 G CA -0.877 44.201 45.100 -0.036 0.000 1.043 534 G HN 0.576 nan 8.290 nan 0.000 0.528 535 R N -1.760 118.718 120.500 -0.038 0.000 2.744 535 R HA 0.399 4.738 4.340 -0.003 0.000 0.279 535 R C -1.192 175.112 176.300 0.007 0.000 0.977 535 R CA -0.649 55.416 56.100 -0.058 0.000 0.906 535 R CB 1.999 32.294 30.300 -0.008 0.000 1.197 535 R HN 0.542 nan 8.270 nan 0.000 0.463 536 C N 4.016 123.307 119.300 -0.015 0.000 2.627 536 C HA 0.228 4.686 4.460 -0.003 0.000 0.404 536 C C 1.591 176.664 174.990 0.139 0.000 1.340 536 C CA -0.269 58.832 59.018 0.138 0.000 1.758 536 C CB -1.094 26.677 27.740 0.053 0.000 2.501 536 C HN 0.813 nan 8.230 nan 0.000 0.588 537 L N 5.029 126.364 121.223 0.188 0.000 2.253 537 L HA 0.328 4.666 4.340 -0.003 0.000 0.205 537 L C 0.614 177.600 176.870 0.193 0.000 1.078 537 L CA 0.434 55.388 54.840 0.190 0.000 0.805 537 L CB -0.331 41.877 42.059 0.247 0.000 0.963 537 L HN 0.719 nan 8.230 nan 0.000 0.459 538 L N -0.998 120.329 121.223 0.174 0.000 2.582 538 L HA 0.528 4.867 4.340 -0.003 0.000 0.257 538 L C -2.117 174.837 176.870 0.139 0.000 0.974 538 L CA -0.637 54.303 54.840 0.167 0.000 0.851 538 L CB 2.462 44.661 42.059 0.233 0.000 1.424 538 L HN -0.127 nan 8.230 nan 0.000 0.412 539 N N 1.093 119.893 118.700 0.168 0.000 2.542 539 N HA 0.576 5.314 4.740 -0.003 0.000 0.288 539 N C -1.925 173.790 175.510 0.341 0.000 1.115 539 N CA -0.102 53.085 53.050 0.229 0.000 0.924 539 N CB 2.326 40.917 38.487 0.173 0.000 1.526 539 N HN 0.733 nan 8.380 nan 0.000 0.515 540 T N 0.957 115.697 114.554 0.310 0.000 2.893 540 T HA 0.381 4.730 4.350 -0.003 0.000 0.293 540 T C -0.356 174.152 174.700 -0.320 0.000 1.027 540 T CA -0.750 61.383 62.100 0.054 0.000 0.988 540 T CB 1.992 70.857 68.868 -0.005 0.000 1.043 540 T HN 0.327 nan 8.240 nan 0.000 0.461 541 K N 2.534 122.312 120.400 -1.037 0.000 2.312 541 K HA 0.343 4.662 4.320 -0.003 0.000 0.287 541 K C 0.925 177.148 176.600 -0.628 0.000 1.062 541 K CA -0.539 54.889 56.287 -1.431 0.000 0.934 541 K CB 0.174 31.691 32.500 -1.639 0.000 1.027 541 K HN 0.731 nan 8.250 nan 0.000 0.478 542 I N 0.625 120.922 120.570 -0.455 0.000 3.875 542 I HA 0.102 4.270 4.170 -0.003 0.000 0.329 542 I C 0.066 176.015 176.117 -0.278 0.000 1.295 542 I CA -0.565 60.544 61.300 -0.318 0.000 1.129 542 I CB 0.290 38.095 38.000 -0.324 0.000 1.008 542 I HN 0.321 nan 8.210 nan 0.000 0.413 543 T N -0.993 113.396 114.554 -0.275 0.000 2.945 543 T HA 0.708 5.057 4.350 -0.003 0.000 0.286 543 T C 0.538 175.136 174.700 -0.170 0.000 1.025 543 T CA -0.385 61.601 62.100 -0.190 0.000 1.039 543 T CB 1.712 70.497 68.868 -0.139 0.000 1.068 543 T HN 0.203 nan 8.240 nan 0.000 0.497 544 G N 0.367 109.094 108.800 -0.121 0.000 2.606 544 G HA2 0.268 4.226 3.960 -0.003 0.000 0.252 544 G HA3 0.268 4.226 3.960 -0.003 0.000 0.252 544 G C 0.347 175.200 174.900 -0.078 0.000 1.206 544 G CA -0.585 44.457 45.100 -0.097 0.000 0.861 544 G HN 0.748 nan 8.290 nan 0.000 0.561 545 D N 0.279 120.642 120.400 -0.063 0.000 2.182 545 D HA -0.085 4.553 4.640 -0.003 0.000 0.201 545 D C 1.477 177.764 176.300 -0.023 0.000 0.986 545 D CA 1.191 55.167 54.000 -0.040 0.000 0.847 545 D CB 0.040 40.822 40.800 -0.031 0.000 0.942 545 D HN 0.484 nan 8.370 nan 0.000 0.467 546 D N -0.177 120.208 120.400 -0.024 0.000 2.336 546 D HA 0.183 4.821 4.640 -0.003 0.000 0.229 546 D C 0.154 176.447 176.300 -0.011 0.000 1.061 546 D CA 0.028 54.019 54.000 -0.014 0.000 0.875 546 D CB 0.146 40.937 40.800 -0.015 0.000 0.904 546 D HN 0.077 nan 8.370 nan 0.000 0.525 547 A N 1.443 124.253 122.820 -0.017 0.000 2.425 547 A HA 0.265 4.584 4.320 -0.003 0.000 0.249 547 A C -0.993 176.597 177.584 0.011 0.000 1.084 547 A CA -1.027 51.004 52.037 -0.010 0.000 0.781 547 A CB 0.434 19.419 19.000 -0.025 0.000 1.019 547 A HN 0.011 nan 8.150 nan 0.000 0.490 548 P HA -0.019 nan 4.420 nan 0.000 0.226 548 P C 0.678 178.009 177.300 0.050 0.000 1.146 548 P CA 1.728 64.850 63.100 0.037 0.000 0.773 548 P CB 0.135 31.860 31.700 0.042 0.000 0.772 549 G N -1.063 107.768 108.800 0.050 0.000 2.663 549 G HA2 0.421 4.379 3.960 -0.003 0.000 0.299 549 G HA3 0.421 4.379 3.960 -0.003 0.000 0.299 549 G C -1.851 173.090 174.900 0.069 0.000 1.372 549 G CA -0.569 44.574 45.100 0.072 0.000 0.781 549 G HN -0.087 nan 8.290 nan 0.000 0.491 550 E N -0.185 120.085 120.200 0.117 0.000 2.187 550 E HA 0.553 4.901 4.350 -0.003 0.000 0.268 550 E C -1.040 175.672 176.600 0.186 0.000 0.896 550 E CA -0.512 55.968 56.400 0.134 0.000 0.766 550 E CB 2.210 32.095 29.700 0.309 0.000 1.142 550 E HN 0.264 nan 8.360 nan 0.000 0.408 551 T N 2.442 117.025 114.554 0.048 0.000 2.807 551 T HA 0.393 4.741 4.350 -0.003 0.000 0.279 551 T C -1.160 173.530 174.700 -0.017 0.000 0.993 551 T CA -0.678 61.478 62.100 0.095 0.000 0.970 551 T CB 0.509 69.392 68.868 0.026 0.000 0.950 551 T HN 0.275 nan 8.240 nan 0.000 0.441 552 W N 1.491 122.783 121.300 -0.014 0.000 2.666 552 W HA 0.507 5.165 4.660 -0.003 0.000 0.334 552 W C 0.037 176.554 176.519 -0.004 0.000 1.051 552 W CA -0.799 56.536 57.345 -0.017 0.000 1.224 552 W CB 0.824 30.259 29.460 -0.041 0.000 1.405 552 W HN 0.675 nan 8.180 nan 0.000 0.513 553 H N 4.143 123.284 119.070 0.120 0.000 2.481 553 H HA 0.646 5.200 4.556 -0.003 0.000 0.333 553 H C -0.269 175.081 175.328 0.037 0.000 1.066 553 H CA -0.658 55.431 56.048 0.069 0.000 1.209 553 H CB 0.780 30.590 29.762 0.080 0.000 1.445 553 H HN 0.423 nan 8.280 nan 0.000 0.488 554 M N 3.511 122.824 119.600 -0.478 0.000 2.501 554 M HA 0.591 5.070 4.480 -0.003 0.000 0.293 554 M C -1.886 173.984 176.300 -0.718 0.000 1.192 554 M CA -1.262 53.800 55.300 -0.396 0.000 0.886 554 M CB 2.315 34.738 32.600 -0.294 0.000 1.710 554 M HN 0.259 nan 8.290 nan 0.000 0.457 555 V N 3.109 122.751 119.914 -0.453 0.000 2.448 555 V HA 0.625 4.743 4.120 -0.003 0.000 0.295 555 V C -1.150 174.811 176.094 -0.223 0.000 1.025 555 V CA -0.358 61.655 62.300 -0.477 0.000 0.859 555 V CB 1.518 33.102 31.823 -0.398 0.000 0.988 555 V HN 0.714 nan 8.190 nan 0.000 0.431 556 F N 1.597 121.436 119.950 -0.185 0.000 2.522 556 F HA 0.641 5.166 4.527 -0.003 0.000 0.324 556 F C 0.691 176.440 175.800 -0.084 0.000 1.077 556 F CA -1.455 56.481 58.000 -0.107 0.000 0.944 556 F CB 1.951 40.900 39.000 -0.086 0.000 1.175 556 F HN 0.511 nan 8.300 nan 0.000 0.468 557 S N -0.853 114.963 115.700 0.194 0.000 2.565 557 S HA 0.495 4.964 4.470 -0.003 0.000 0.274 557 S C 0.431 175.140 174.600 0.182 0.000 1.309 557 S CA 0.207 58.490 58.200 0.140 0.000 1.043 557 S CB 1.202 64.485 63.200 0.139 0.000 0.939 557 S HN 0.848 nan 8.310 nan 0.000 0.504 558 T N -2.343 112.258 114.554 0.079 0.000 3.130 558 T HA 0.343 4.691 4.350 -0.003 0.000 0.288 558 T C 0.173 174.774 174.700 -0.165 0.000 0.936 558 T CA 0.013 62.022 62.100 -0.151 0.000 0.897 558 T CB -0.717 68.015 68.868 -0.228 0.000 1.178 558 T HN 0.760 nan 8.240 nan 0.000 0.543 559 E N 0.807 121.024 120.200 0.028 0.000 2.883 559 E HA -0.228 4.120 4.350 -0.003 0.000 0.271 559 E C 1.048 177.647 176.600 -0.000 0.000 1.049 559 E CA 0.656 57.086 56.400 0.050 0.000 0.817 559 E CB -1.834 27.941 29.700 0.125 0.000 1.407 559 E HN 1.055 nan 8.360 nan 0.000 0.434 560 G N -0.137 108.640 108.800 -0.039 0.000 2.168 560 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.257 560 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.257 560 G C 0.561 175.433 174.900 -0.048 0.000 0.997 560 G CA 0.899 45.975 45.100 -0.040 0.000 0.708 560 G HN 0.346 nan 8.290 nan 0.000 0.520 561 E N -0.763 119.371 120.200 -0.110 0.000 2.216 561 E HA 0.184 4.533 4.350 -0.003 0.000 0.192 561 E C 1.510 178.145 176.600 0.057 0.000 0.988 561 E CA 0.663 57.035 56.400 -0.046 0.000 0.834 561 E CB 0.213 29.840 29.700 -0.122 0.000 0.772 561 E HN 0.408 nan 8.360 nan 0.000 0.479 562 V N 3.786 123.667 119.914 -0.055 0.000 2.320 562 V HA 0.171 4.290 4.120 -0.003 0.000 0.265 562 V C -2.136 174.042 176.094 0.139 0.000 1.048 562 V CA -1.175 61.193 62.300 0.114 0.000 0.865 562 V CB 0.863 32.694 31.823 0.013 0.000 1.043 562 V HN 0.111 nan 8.190 nan 0.000 0.474 563 P HA 0.116 nan 4.420 nan 0.000 0.226 563 P C -0.570 176.752 177.300 0.037 0.000 1.783 563 P CA -0.085 63.025 63.100 0.017 0.000 0.980 563 P CB -0.516 31.189 31.700 0.008 0.000 1.967 564 Y N 1.022 121.317 120.300 -0.008 0.000 2.392 564 Y HA 0.678 5.226 4.550 -0.003 0.000 0.323 564 Y C 0.441 176.324 175.900 -0.028 0.000 1.291 564 Y CA -1.342 56.752 58.100 -0.011 0.000 1.345 564 Y CB 1.061 39.516 38.460 -0.008 0.000 1.320 564 Y HN 0.163 nan 8.280 nan 0.000 0.518 565 R N -0.493 120.104 120.500 0.163 0.000 2.817 565 R HA 0.480 4.818 4.340 -0.003 0.000 0.268 565 R C -1.413 174.994 176.300 0.179 0.000 1.027 565 R CA -1.125 54.995 56.100 0.034 0.000 0.928 565 R CB 0.979 31.238 30.300 -0.069 0.000 1.228 565 R HN 0.583 nan 8.270 nan 0.000 0.469 566 E N 0.206 120.453 120.200 0.079 0.000 2.529 566 E HA 0.196 4.545 4.350 -0.003 0.000 0.259 566 E C 0.920 177.637 176.600 0.196 0.000 0.966 566 E CA 2.117 58.599 56.400 0.137 0.000 0.937 566 E CB 0.298 30.000 29.700 0.004 0.000 0.923 566 E HN 0.884 nan 8.360 nan 0.000 0.468 567 G N 2.327 111.286 108.800 0.264 0.000 2.213 567 G HA2 -0.286 3.673 3.960 -0.003 0.000 0.236 567 G HA3 -0.286 3.673 3.960 -0.003 0.000 0.236 567 G C 0.240 175.200 174.900 0.100 0.000 0.991 567 G CA -0.045 45.194 45.100 0.231 0.000 0.629 567 G HN 0.461 nan 8.290 nan 0.000 0.517 568 Q N 0.321 120.177 119.800 0.092 0.000 2.249 568 Q HA 0.710 5.048 4.340 -0.003 0.000 0.226 568 Q C -0.099 175.903 176.000 0.004 0.000 0.983 568 Q CA 0.007 55.847 55.803 0.061 0.000 0.930 568 Q CB 1.366 30.162 28.738 0.098 0.000 1.193 568 Q HN 0.288 nan 8.270 nan 0.000 0.508 569 S N 0.002 115.704 115.700 0.003 0.000 2.715 569 S HA 0.750 5.218 4.470 -0.003 0.000 0.307 569 S C -0.601 174.000 174.600 0.002 0.000 1.119 569 S CA -0.764 57.427 58.200 -0.015 0.000 0.937 569 S CB 1.045 64.240 63.200 -0.008 0.000 1.150 569 S HN 0.545 nan 8.310 nan 0.000 0.521 570 I N -1.776 118.807 120.570 0.021 0.000 2.865 570 I HA 0.918 5.086 4.170 -0.003 0.000 0.302 570 I C -0.045 176.137 176.117 0.110 0.000 1.140 570 I CA -1.111 60.223 61.300 0.058 0.000 1.021 570 I CB 1.759 39.780 38.000 0.036 0.000 1.233 570 I HN 0.666 nan 8.210 nan 0.000 0.427 571 G N 4.304 113.172 108.800 0.114 0.000 2.437 571 G HA2 0.716 4.674 3.960 -0.003 0.000 0.319 571 G HA3 0.716 4.674 3.960 -0.003 0.000 0.319 571 G C -0.782 174.217 174.900 0.164 0.000 1.158 571 G CA -0.619 44.559 45.100 0.130 0.000 0.899 571 G HN 0.471 nan 8.290 nan 0.000 0.502 572 I N 1.213 121.905 120.570 0.203 0.000 2.499 572 I HA 0.210 4.379 4.170 -0.003 0.000 0.288 572 I C -0.517 175.668 176.117 0.114 0.000 1.048 572 I CA -0.701 60.703 61.300 0.174 0.000 1.062 572 I CB 1.863 40.006 38.000 0.238 0.000 1.238 572 I HN 0.077 nan 8.210 nan 0.000 0.426 573 V N 8.607 128.544 119.914 0.038 0.000 2.334 573 V HA 0.259 4.377 4.120 -0.003 0.000 0.267 573 V C -1.888 174.114 176.094 -0.153 0.000 1.040 573 V CA -1.431 60.858 62.300 -0.018 0.000 0.866 573 V CB 1.187 32.997 31.823 -0.022 0.000 1.019 573 V HN 0.539 nan 8.190 nan 0.000 0.468 574 P HA 0.165 nan 4.420 nan 0.000 0.271 574 P C -0.505 176.393 177.300 -0.670 0.000 1.218 574 P CA -0.373 62.273 63.100 -0.756 0.000 0.780 574 P CB 0.892 32.272 31.700 -0.534 0.000 0.901 575 D N 0.510 120.225 120.400 -1.143 0.000 2.400 575 D HA 0.419 5.057 4.640 -0.003 0.000 0.238 575 D C 1.203 177.395 176.300 -0.181 0.000 1.157 575 D CA 1.358 55.068 54.000 -0.484 0.000 0.889 575 D CB 0.237 40.835 40.800 -0.337 0.000 1.199 575 D HN 0.713 nan 8.370 nan 0.000 0.436 576 G N -0.444 108.312 108.800 -0.074 0.000 2.422 576 G HA2 0.093 4.051 3.960 -0.003 0.000 0.607 576 G HA3 0.093 4.051 3.960 -0.003 0.000 0.607 576 G C -1.440 173.357 174.900 -0.171 0.000 1.270 576 G CA -0.781 44.309 45.100 -0.016 0.000 0.992 576 G HN 0.457 nan 8.290 nan 0.000 0.499 577 I N 1.310 121.747 120.570 -0.222 0.000 2.769 577 I HA 0.513 4.681 4.170 -0.003 0.000 0.298 577 I C -0.021 175.863 176.117 -0.389 0.000 1.128 577 I CA -0.575 60.507 61.300 -0.363 0.000 1.031 577 I CB 2.015 39.914 38.000 -0.169 0.000 1.235 577 I HN 0.939 nan 8.210 nan 0.000 0.423 578 D N 5.035 125.176 120.400 -0.431 0.000 2.440 578 D HA 0.116 4.754 4.640 -0.003 0.000 0.269 578 D C 0.857 177.118 176.300 -0.064 0.000 1.249 578 D CA -0.140 53.766 54.000 -0.157 0.000 1.055 578 D CB 0.336 41.079 40.800 -0.095 0.000 1.104 578 D HN 0.587 nan 8.370 nan 0.000 0.561 579 K N -0.572 119.821 120.400 -0.012 0.000 2.209 579 K HA -0.162 4.156 4.320 -0.003 0.000 0.204 579 K C 0.582 177.168 176.600 -0.023 0.000 1.048 579 K CA 1.349 57.630 56.287 -0.009 0.000 0.940 579 K CB -0.659 31.844 32.500 0.006 0.000 0.729 579 K HN 0.349 nan 8.250 nan 0.000 0.451 580 N N 0.381 119.061 118.700 -0.034 0.000 2.276 580 N HA 0.120 4.858 4.740 -0.003 0.000 0.212 580 N C 0.115 175.595 175.510 -0.050 0.000 1.127 580 N CA 0.219 53.248 53.050 -0.035 0.000 0.834 580 N CB 1.068 39.538 38.487 -0.027 0.000 1.014 580 N HN 0.458 nan 8.380 nan 0.000 0.491 581 G N 0.764 109.525 108.800 -0.066 0.000 2.153 581 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.252 581 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.252 581 G C -0.058 174.785 174.900 -0.095 0.000 0.994 581 G CA 0.178 45.233 45.100 -0.075 0.000 0.698 581 G HN 0.161 nan 8.290 nan 0.000 0.521 582 K N 0.837 121.166 120.400 -0.118 0.000 2.138 582 K HA 0.442 4.760 4.320 -0.003 0.000 0.263 582 K C -2.272 174.200 176.600 -0.213 0.000 0.965 582 K CA -1.915 54.297 56.287 -0.126 0.000 0.868 582 K CB 2.180 34.626 32.500 -0.091 0.000 1.083 582 K HN 0.081 nan 8.250 nan 0.000 0.443 583 P HA 0.025 nan 4.420 nan 0.000 0.271 583 P C -0.429 176.743 177.300 -0.214 0.000 1.218 583 P CA -0.014 62.954 63.100 -0.220 0.000 0.780 583 P CB 0.433 32.063 31.700 -0.117 0.000 0.901 584 H N 0.891 119.917 119.070 -0.073 0.000 2.871 584 H HA 0.113 4.667 4.556 -0.003 0.000 0.355 584 H C 0.688 175.989 175.328 -0.044 0.000 1.092 584 H CA 0.500 56.511 56.048 -0.062 0.000 1.420 584 H CB 0.400 30.108 29.762 -0.088 0.000 1.400 584 H HN 0.289 nan 8.280 nan 0.000 0.604 585 K N 1.501 121.969 120.400 0.114 0.000 2.202 585 K HA 0.136 4.454 4.320 -0.003 0.000 0.264 585 K C -0.293 176.343 176.600 0.061 0.000 1.010 585 K CA -0.663 55.661 56.287 0.062 0.000 0.940 585 K CB 0.306 32.835 32.500 0.048 0.000 0.983 585 K HN 0.401 nan 8.250 nan 0.000 0.475 586 L N 0.428 121.679 121.223 0.048 0.000 2.452 586 L HA 0.490 4.828 4.340 -0.003 0.000 0.267 586 L C -0.391 176.508 176.870 0.048 0.000 1.188 586 L CA 0.015 54.888 54.840 0.056 0.000 0.821 586 L CB 0.695 42.788 42.059 0.057 0.000 1.102 586 L HN 0.333 nan 8.230 nan 0.000 0.470 587 R N 2.550 123.097 120.500 0.078 0.000 2.637 587 R HA 0.724 5.063 4.340 -0.003 0.000 0.291 587 R C -0.988 175.271 176.300 -0.069 0.000 0.963 587 R CA -0.580 55.517 56.100 -0.005 0.000 0.901 587 R CB 1.635 31.963 30.300 0.048 0.000 1.160 587 R HN 0.734 nan 8.270 nan 0.000 0.457 588 L N 3.008 124.075 121.223 -0.261 0.000 2.357 588 L HA 0.495 4.833 4.340 -0.003 0.000 0.273 588 L C -0.842 175.660 176.870 -0.612 0.000 1.080 588 L CA -0.489 54.207 54.840 -0.240 0.000 0.803 588 L CB 0.640 42.611 42.059 -0.147 0.000 1.174 588 L HN 0.531 nan 8.230 nan 0.000 0.443 589 Y N -0.035 120.266 120.300 0.003 0.000 2.433 589 Y HA 0.234 4.783 4.550 -0.002 0.000 0.337 589 Y C 0.112 175.982 175.900 -0.051 0.000 1.026 589 Y CA -0.681 57.410 58.100 -0.015 0.000 1.037 589 Y CB 2.163 40.621 38.460 -0.002 0.000 1.245 589 Y HN 0.428 nan 8.280 nan 0.000 0.443 590 S N 3.657 119.384 115.700 0.045 0.000 2.549 590 S HA 0.339 4.808 4.470 -0.003 0.000 0.279 590 S C 0.063 174.629 174.600 -0.056 0.000 1.321 590 S CA -0.472 57.709 58.200 -0.033 0.000 1.054 590 S CB 0.055 63.205 63.200 -0.082 0.000 0.899 590 S HN 0.421 nan 8.310 nan 0.000 0.497 591 I N 2.806 123.306 120.570 -0.117 0.000 2.517 591 I HA 0.073 4.241 4.170 -0.003 0.000 0.285 591 I C 1.186 177.215 176.117 -0.146 0.000 1.106 591 I CA -0.146 61.030 61.300 -0.207 0.000 1.402 591 I CB 0.684 38.455 38.000 -0.382 0.000 1.399 591 I HN 0.795 nan 8.210 nan 0.000 0.535 592 A N 4.760 127.488 122.820 -0.153 0.000 2.218 592 A HA 0.098 4.417 4.320 -0.003 0.000 0.209 592 A C 0.962 178.471 177.584 -0.126 0.000 1.168 592 A CA 0.249 52.223 52.037 -0.104 0.000 0.804 592 A CB -0.218 18.761 19.000 -0.036 0.000 0.834 592 A HN 0.710 nan 8.150 nan 0.000 0.482 593 S N -0.179 115.438 115.700 -0.139 0.000 2.621 593 S HA 0.598 5.066 4.470 -0.003 0.000 0.302 593 S C 0.273 174.899 174.600 0.043 0.000 1.093 593 S CA 0.039 58.156 58.200 -0.138 0.000 1.017 593 S CB 1.385 64.489 63.200 -0.161 0.000 1.077 593 S HN 0.681 nan 8.310 nan 0.000 0.517 594 S N 1.061 116.791 115.700 0.049 0.000 2.617 594 S HA 0.512 4.981 4.470 -0.003 0.000 0.259 594 S C 1.516 176.211 174.600 0.158 0.000 1.301 594 S CA -0.359 57.931 58.200 0.151 0.000 0.984 594 S CB -0.047 63.272 63.200 0.199 0.000 0.954 594 S HN 1.375 nan 8.310 nan 0.000 0.572 595 A N 1.002 123.831 122.820 0.015 0.000 1.940 595 A HA -0.071 4.247 4.320 -0.003 0.000 0.219 595 A C 2.126 179.565 177.584 -0.241 0.000 1.176 595 A CA 1.717 53.576 52.037 -0.297 0.000 0.631 595 A CB -1.286 17.538 19.000 -0.293 0.000 0.814 595 A HN 1.149 nan 8.150 nan 0.000 0.446 596 I N -3.464 117.083 120.570 -0.039 0.000 3.291 596 I HA 0.382 4.550 4.170 -0.003 0.000 0.279 596 I C 1.007 177.129 176.117 0.008 0.000 1.294 596 I CA 0.366 61.665 61.300 -0.001 0.000 1.428 596 I CB -0.983 37.063 38.000 0.077 0.000 1.070 596 I HN 0.497 nan 8.210 nan 0.000 0.478 597 G N 1.705 110.515 108.800 0.016 0.000 2.814 597 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.677 597 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.677 597 G C -0.097 174.731 174.900 -0.121 0.000 1.429 597 G CA 0.022 45.102 45.100 -0.033 0.000 0.868 597 G HN 0.319 nan 8.290 nan 0.000 0.553 598 D N -0.379 119.878 120.400 -0.238 0.000 2.263 598 D HA -0.021 4.617 4.640 -0.003 0.000 0.208 598 D C 1.900 178.286 176.300 0.144 0.000 0.971 598 D CA 1.168 55.030 54.000 -0.230 0.000 0.867 598 D CB -0.098 40.564 40.800 -0.229 0.000 0.929 598 D HN 0.301 nan 8.370 nan 0.000 0.492 599 F N -0.431 119.481 119.950 -0.063 0.000 2.695 599 F HA 0.290 4.818 4.527 0.001 0.000 0.303 599 F C 1.965 177.763 175.800 -0.003 0.000 1.091 599 F CA -0.214 57.772 58.000 -0.023 0.000 1.300 599 F CB -0.339 38.659 39.000 -0.004 0.000 1.071 599 F HN -0.062 nan 8.300 nan 0.000 0.578 600 G N 1.579 110.480 108.800 0.168 0.000 2.187 600 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.261 600 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.261 600 G C 0.581 175.539 174.900 0.097 0.000 1.000 600 G CA 0.867 46.038 45.100 0.119 0.000 0.718 600 G HN 0.438 nan 8.290 nan 0.000 0.519 601 D N -1.434 119.030 120.400 0.107 0.000 2.433 601 D HA 0.317 4.955 4.640 -0.003 0.000 0.211 601 D C 1.093 177.422 176.300 0.048 0.000 1.114 601 D CA 0.500 54.549 54.000 0.082 0.000 0.837 601 D CB -0.357 40.511 40.800 0.112 0.000 0.984 601 D HN 0.525 nan 8.370 nan 0.000 0.505 602 S N -0.376 115.340 115.700 0.026 0.000 3.587 602 S HA -0.201 4.268 4.470 -0.003 0.000 0.337 602 S C 0.575 175.167 174.600 -0.012 0.000 1.119 602 S CA 0.840 59.029 58.200 -0.018 0.000 0.976 602 S CB -1.519 61.664 63.200 -0.029 0.000 0.922 602 S HN 0.570 nan 8.310 nan 0.000 0.503 603 K N 0.284 120.692 120.400 0.014 0.000 2.619 603 K HA 0.164 4.482 4.320 -0.003 0.000 0.201 603 K C 0.356 176.962 176.600 0.010 0.000 1.090 603 K CA 0.495 56.794 56.287 0.020 0.000 1.063 603 K CB 1.173 33.701 32.500 0.048 0.000 0.810 603 K HN 0.595 nan 8.250 nan 0.000 0.506 604 T N -3.373 111.172 114.554 -0.015 0.000 2.838 604 T HA 0.637 4.986 4.350 -0.003 0.000 0.292 604 T C -1.170 173.532 174.700 0.004 0.000 1.113 604 T CA -0.820 61.236 62.100 -0.074 0.000 1.008 604 T CB 2.158 70.834 68.868 -0.319 0.000 1.259 604 T HN -0.134 nan 8.240 nan 0.000 0.520 605 V N 0.361 120.210 119.914 -0.108 0.000 2.891 605 V HA 0.720 4.838 4.120 -0.003 0.000 0.304 605 V C -1.332 174.520 176.094 -0.402 0.000 1.171 605 V CA -0.344 61.825 62.300 -0.217 0.000 0.943 605 V CB 2.329 34.002 31.823 -0.249 0.000 1.037 605 V HN 1.272 nan 8.190 nan 0.000 0.427 606 S N 6.202 121.628 115.700 -0.456 0.000 2.566 606 S HA 0.848 5.316 4.470 -0.003 0.000 0.298 606 S C -1.054 173.224 174.600 -0.536 0.000 1.083 606 S CA -0.675 57.166 58.200 -0.598 0.000 0.978 606 S CB 1.807 64.709 63.200 -0.497 0.000 1.073 606 S HN 0.677 nan 8.310 nan 0.000 0.491 607 L N 0.789 121.633 121.223 -0.632 0.000 2.371 607 L HA 0.635 4.973 4.340 -0.003 0.000 0.262 607 L C -1.004 175.697 176.870 -0.283 0.000 1.006 607 L CA -0.795 53.820 54.840 -0.376 0.000 0.818 607 L CB 2.024 43.869 42.059 -0.356 0.000 1.354 607 L HN 0.726 nan 8.230 nan 0.000 0.415 608 C N 2.973 122.249 119.300 -0.040 0.000 2.335 608 C HA 0.697 5.155 4.460 -0.003 0.000 0.318 608 C C -0.337 174.726 174.990 0.122 0.000 1.150 608 C CA -0.320 58.772 59.018 0.124 0.000 1.466 608 C CB 0.003 27.911 27.740 0.280 0.000 2.024 608 C HN 0.493 nan 8.230 nan 0.000 0.429 609 V N 6.166 126.139 119.914 0.098 0.000 2.417 609 V HA 0.430 4.549 4.120 -0.003 0.000 0.291 609 V C -0.105 176.097 176.094 0.180 0.000 1.024 609 V CA -0.548 61.820 62.300 0.114 0.000 0.861 609 V CB 1.690 33.478 31.823 -0.059 0.000 0.985 609 V HN 0.738 nan 8.190 nan 0.000 0.436 610 K N 4.744 125.259 120.400 0.190 0.000 2.276 610 K HA 0.261 4.579 4.320 -0.003 0.000 0.285 610 K C 0.119 176.822 176.600 0.173 0.000 1.062 610 K CA -0.158 56.237 56.287 0.181 0.000 0.918 610 K CB 0.413 33.007 32.500 0.156 0.000 1.055 610 K HN 0.642 nan 8.250 nan 0.000 0.477 611 R N 5.148 125.757 120.500 0.182 0.000 2.343 611 R HA 0.096 4.435 4.340 -0.003 0.000 0.326 611 R C -0.689 175.685 176.300 0.124 0.000 1.055 611 R CA -0.524 55.650 56.100 0.123 0.000 0.961 611 R CB 0.052 30.428 30.300 0.126 0.000 0.978 611 R HN 0.569 nan 8.270 nan 0.000 0.443 612 L N 6.286 127.582 121.223 0.121 0.000 2.369 612 L HA 0.229 4.567 4.340 -0.003 0.000 0.279 612 L C -1.225 175.716 176.870 0.117 0.000 1.108 612 L CA 0.252 55.185 54.840 0.154 0.000 0.852 612 L CB 1.232 43.404 42.059 0.189 0.000 1.169 612 L HN 0.343 nan 8.230 nan 0.000 0.452 613 V N 7.009 127.005 119.914 0.136 0.000 2.668 613 V HA 0.573 4.692 4.120 -0.003 0.000 0.304 613 V C -0.950 175.225 176.094 0.135 0.000 1.071 613 V CA -0.545 61.780 62.300 0.041 0.000 0.894 613 V CB 1.399 33.244 31.823 0.037 0.000 1.008 613 V HN 0.764 nan 8.190 nan 0.000 0.425 614 Y N 1.358 121.677 120.300 0.031 0.000 2.725 614 Y HA 0.863 5.411 4.550 -0.003 0.000 0.333 614 Y C -0.399 175.516 175.900 0.025 0.000 1.242 614 Y CA -1.075 57.043 58.100 0.029 0.000 1.059 614 Y CB 1.562 40.040 38.460 0.030 0.000 1.306 614 Y HN 0.539 nan 8.280 nan 0.000 0.454 615 T N 0.351 115.079 114.554 0.290 0.000 2.792 615 T HA 0.508 4.856 4.350 -0.003 0.000 0.280 615 T C -0.515 174.345 174.700 0.266 0.000 0.990 615 T CA -0.873 61.328 62.100 0.169 0.000 0.960 615 T CB 0.810 69.737 68.868 0.098 0.000 0.939 615 T HN 0.906 nan 8.240 nan 0.000 0.439 616 N N 1.745 120.567 118.700 0.202 0.000 2.285 616 N HA 0.095 4.834 4.740 -0.003 0.000 0.262 616 N C 0.595 176.170 175.510 0.107 0.000 1.299 616 N CA -0.041 53.122 53.050 0.189 0.000 0.930 616 N CB 0.033 38.607 38.487 0.145 0.000 1.157 616 N HN 0.727 nan 8.380 nan 0.000 0.532 617 D N -1.536 118.912 120.400 0.080 0.000 2.144 617 D HA -0.131 4.508 4.640 -0.003 0.000 0.199 617 D C 1.352 177.678 176.300 0.043 0.000 0.984 617 D CA 1.503 55.535 54.000 0.052 0.000 0.834 617 D CB -0.401 40.422 40.800 0.039 0.000 0.955 617 D HN 0.622 nan 8.370 nan 0.000 0.465 618 A N -0.249 122.597 122.820 0.043 0.000 2.235 618 A HA 0.444 4.763 4.320 -0.003 0.000 0.208 618 A C 2.047 179.649 177.584 0.031 0.000 1.172 618 A CA 0.762 52.819 52.037 0.032 0.000 0.786 618 A CB -0.793 18.224 19.000 0.028 0.000 0.804 618 A HN 0.544 nan 8.150 nan 0.000 0.479 619 G N -0.830 107.994 108.800 0.039 0.000 2.157 619 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.248 619 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.248 619 G C -0.177 174.740 174.900 0.028 0.000 0.979 619 G CA 0.271 45.392 45.100 0.035 0.000 0.650 619 G HN 0.638 nan 8.290 nan 0.000 0.529 620 E N 0.042 120.256 120.200 0.024 0.000 2.259 620 E HA 0.470 4.819 4.350 -0.003 0.000 0.281 620 E C 0.363 176.951 176.600 -0.021 0.000 1.027 620 E CA -0.562 55.839 56.400 0.002 0.000 0.838 620 E CB 2.636 32.334 29.700 -0.003 0.000 1.066 620 E HN 0.295 nan 8.360 nan 0.000 0.401 621 V N 4.706 124.597 119.914 -0.039 0.000 2.521 621 V HA 0.091 4.209 4.120 -0.003 0.000 0.286 621 V C -0.521 175.472 176.094 -0.168 0.000 1.034 621 V CA -0.028 62.222 62.300 -0.084 0.000 1.045 621 V CB 0.604 32.395 31.823 -0.052 0.000 0.974 621 V HN 0.388 nan 8.190 nan 0.000 0.480 622 V N 7.925 127.624 119.914 -0.358 0.000 2.555 622 V HA 0.606 4.724 4.120 -0.003 0.000 0.302 622 V C -0.203 175.579 176.094 -0.521 0.000 1.038 622 V CA -0.994 61.004 62.300 -0.504 0.000 0.887 622 V CB 2.071 33.404 31.823 -0.816 0.000 0.991 622 V HN 0.799 nan 8.190 nan 0.000 0.434 623 K N 2.759 122.988 120.400 -0.285 0.000 2.274 623 K HA 0.489 4.808 4.320 -0.003 0.000 0.262 623 K C 0.267 176.812 176.600 -0.091 0.000 0.961 623 K CA -0.308 55.885 56.287 -0.157 0.000 0.833 623 K CB 1.934 34.381 32.500 -0.087 0.000 1.102 623 K HN 0.880 nan 8.250 nan 0.000 0.436 624 G N 1.506 110.300 108.800 -0.009 0.000 2.365 624 G HA2 0.172 4.131 3.960 -0.003 0.000 0.249 624 G HA3 0.172 4.131 3.960 -0.003 0.000 0.249 624 G C 1.174 176.079 174.900 0.009 0.000 1.288 624 G CA -0.558 44.574 45.100 0.052 0.000 0.887 624 G HN 0.288 nan 8.290 nan 0.000 0.524 625 V N 2.396 122.294 119.914 -0.026 0.000 2.214 625 V HA -0.269 3.849 4.120 -0.003 0.000 0.245 625 V C 2.953 179.007 176.094 -0.066 0.000 1.047 625 V CA 2.294 64.526 62.300 -0.113 0.000 0.998 625 V CB -0.953 30.694 31.823 -0.292 0.000 0.633 625 V HN 0.890 nan 8.190 nan 0.000 0.446 626 C N 0.731 120.021 119.300 -0.017 0.000 2.429 626 C HA -0.128 4.330 4.460 -0.003 0.000 0.277 626 C C 3.382 178.460 174.990 0.145 0.000 1.262 626 C CA 1.498 60.576 59.018 0.100 0.000 1.733 626 C CB -1.114 26.736 27.740 0.185 0.000 2.010 626 C HN 0.821 nan 8.230 nan 0.000 0.483 627 S N 0.617 116.398 115.700 0.135 0.000 2.399 627 S HA -0.151 4.317 4.470 -0.003 0.000 0.231 627 S C 1.623 176.208 174.600 -0.026 0.000 1.022 627 S CA 1.646 59.890 58.200 0.073 0.000 0.983 627 S CB -0.731 62.550 63.200 0.136 0.000 0.803 627 S HN 0.736 nan 8.310 nan 0.000 0.480 628 N N 0.575 119.269 118.700 -0.010 0.000 2.216 628 N HA 0.015 4.754 4.740 -0.003 0.000 0.183 628 N C 1.437 176.895 175.510 -0.086 0.000 1.017 628 N CA 1.171 54.180 53.050 -0.068 0.000 0.861 628 N CB -0.367 38.097 38.487 -0.039 0.000 0.986 628 N HN 0.524 nan 8.380 nan 0.000 0.428 629 F N 2.385 122.246 119.950 -0.149 0.000 2.102 629 F HA -0.074 4.452 4.527 -0.002 0.000 0.298 629 F C 2.107 177.800 175.800 -0.178 0.000 1.105 629 F CA 1.086 58.996 58.000 -0.150 0.000 1.239 629 F CB -0.558 38.363 39.000 -0.132 0.000 0.991 629 F HN -0.113 nan 8.300 nan 0.000 0.474 630 L N -0.494 120.519 121.223 -0.349 0.000 1.994 630 L HA -0.276 4.063 4.340 -0.003 0.000 0.208 630 L C 2.578 179.171 176.870 -0.462 0.000 1.071 630 L CA 1.537 56.113 54.840 -0.439 0.000 0.745 630 L CB -1.082 40.816 42.059 -0.269 0.000 0.892 630 L HN 0.227 nan 8.230 nan 0.000 0.431 631 C N -0.260 118.746 119.300 -0.491 0.000 2.449 631 C HA -0.109 4.350 4.460 -0.003 0.000 0.283 631 C C 1.905 176.289 174.990 -1.011 0.000 1.453 631 C CA 0.361 58.837 59.018 -0.903 0.000 1.779 631 C CB -1.024 26.132 27.740 -0.973 0.000 1.779 631 C HN 0.506 nan 8.230 nan 0.000 0.546 632 D N 0.026 120.054 120.400 -0.620 0.000 2.360 632 D HA 0.168 4.806 4.640 -0.003 0.000 0.210 632 D C 0.695 176.753 176.300 -0.403 0.000 1.047 632 D CA 0.089 53.808 54.000 -0.469 0.000 0.854 632 D CB -0.052 40.571 40.800 -0.296 0.000 0.936 632 D HN 0.423 nan 8.370 nan 0.000 0.514 633 L N 1.574 122.512 121.223 -0.474 0.000 2.525 633 L HA -0.039 4.300 4.340 -0.003 0.000 0.278 633 L C 0.762 177.506 176.870 -0.209 0.000 1.218 633 L CA 0.576 55.184 54.840 -0.386 0.000 0.878 633 L CB 0.445 42.259 42.059 -0.408 0.000 1.127 633 L HN -0.326 nan 8.230 nan 0.000 0.492 634 K N 4.105 124.418 120.400 -0.146 0.000 2.156 634 K HA 0.454 4.772 4.320 -0.003 0.000 0.254 634 K C -2.350 174.232 176.600 -0.030 0.000 0.950 634 K CA -2.195 54.054 56.287 -0.065 0.000 0.849 634 K CB 1.403 33.871 32.500 -0.053 0.000 1.100 634 K HN 0.163 nan 8.250 nan 0.000 0.434 635 P HA -0.012 nan 4.420 nan 0.000 0.262 635 P C 0.679 177.988 177.300 0.015 0.000 1.182 635 P CA 1.050 64.171 63.100 0.035 0.000 0.761 635 P CB 0.412 32.143 31.700 0.052 0.000 0.795 636 G N 1.803 110.612 108.800 0.016 0.000 2.279 636 G HA2 -0.233 3.726 3.960 -0.003 0.000 0.223 636 G HA3 -0.233 3.726 3.960 -0.003 0.000 0.223 636 G C 0.441 175.326 174.900 -0.025 0.000 1.015 636 G CA -0.082 45.020 45.100 0.002 0.000 0.621 636 G HN 0.574 nan 8.290 nan 0.000 0.506 637 S N 1.878 117.551 115.700 -0.046 0.000 2.568 637 S HA 0.423 4.892 4.470 -0.003 0.000 0.282 637 S C 0.413 174.953 174.600 -0.100 0.000 1.338 637 S CA 0.027 58.185 58.200 -0.070 0.000 1.045 637 S CB 0.982 64.123 63.200 -0.098 0.000 0.873 637 S HN 0.546 nan 8.310 nan 0.000 0.516 638 E N 0.512 120.663 120.200 -0.081 0.000 2.318 638 E HA 0.540 4.888 4.350 -0.003 0.000 0.265 638 E C -0.793 175.740 176.600 -0.113 0.000 1.069 638 E CA -0.579 55.755 56.400 -0.111 0.000 0.893 638 E CB 1.318 30.964 29.700 -0.090 0.000 1.076 638 E HN 0.265 nan 8.360 nan 0.000 0.414 639 V N 1.671 121.469 119.914 -0.193 0.000 2.777 639 V HA 0.211 4.329 4.120 -0.003 0.000 0.306 639 V C -1.664 174.324 176.094 -0.175 0.000 1.112 639 V CA -0.815 61.375 62.300 -0.184 0.000 0.917 639 V CB 1.842 33.331 31.823 -0.556 0.000 1.018 639 V HN 0.561 nan 8.190 nan 0.000 0.426 640 K N 7.202 127.545 120.400 -0.096 0.000 2.262 640 K HA 0.598 4.916 4.320 -0.003 0.000 0.282 640 K C -0.865 175.712 176.600 -0.038 0.000 1.066 640 K CA -0.159 56.074 56.287 -0.090 0.000 0.901 640 K CB 1.395 33.852 32.500 -0.072 0.000 1.089 640 K HN 0.565 nan 8.250 nan 0.000 0.476 641 I N 2.331 122.883 120.570 -0.030 0.000 2.412 641 I HA 0.211 4.379 4.170 -0.003 0.000 0.296 641 I C 0.508 176.654 176.117 0.048 0.000 0.987 641 I CA -0.504 60.813 61.300 0.029 0.000 1.180 641 I CB 1.978 40.014 38.000 0.059 0.000 1.340 641 I HN 0.664 nan 8.210 nan 0.000 0.455 642 T N 1.522 116.139 114.554 0.105 0.000 2.926 642 T HA 0.924 5.273 4.350 -0.003 0.000 0.289 642 T C 0.096 174.902 174.700 0.177 0.000 1.054 642 T CA -0.061 62.142 62.100 0.171 0.000 1.015 642 T CB 1.990 70.939 68.868 0.135 0.000 1.167 642 T HN 1.169 nan 8.240 nan 0.000 0.526 643 G N 1.183 110.108 108.800 0.209 0.000 2.445 643 G HA2 0.060 4.019 3.960 -0.003 0.000 0.212 643 G HA3 0.060 4.019 3.960 -0.003 0.000 0.212 643 G C -2.987 172.037 174.900 0.206 0.000 1.217 643 G CA -0.366 44.833 45.100 0.164 0.000 1.002 643 G HN 0.879 nan 8.290 nan 0.000 0.574 644 P HA 0.501 nan 4.420 nan 0.000 0.274 644 P C -0.002 177.352 177.300 0.090 0.000 1.246 644 P CA 0.615 63.787 63.100 0.121 0.000 0.795 644 P CB 1.453 33.243 31.700 0.150 0.000 1.006 645 V N -3.527 116.428 119.914 0.068 0.000 2.876 645 V HA 0.954 5.072 4.120 -0.003 0.000 0.312 645 V C -0.264 175.858 176.094 0.047 0.000 1.085 645 V CA -0.271 62.061 62.300 0.054 0.000 0.945 645 V CB 1.039 32.889 31.823 0.044 0.000 1.017 645 V HN 1.062 nan 8.190 nan 0.000 0.428 646 G N 2.714 111.541 108.800 0.046 0.000 2.784 646 G HA2 0.009 3.967 3.960 -0.003 0.000 0.686 646 G HA3 0.009 3.967 3.960 -0.003 0.000 0.686 646 G C -0.579 174.356 174.900 0.059 0.000 1.156 646 G CA -0.090 45.040 45.100 0.049 0.000 0.757 646 G HN 1.147 nan 8.290 nan 0.000 0.642 647 K N 0.420 120.859 120.400 0.065 0.000 2.554 647 K HA 0.154 4.473 4.320 -0.003 0.000 0.211 647 K C 1.460 178.118 176.600 0.097 0.000 1.226 647 K CA 0.355 56.684 56.287 0.071 0.000 1.025 647 K CB 1.138 33.670 32.500 0.054 0.000 1.021 647 K HN 0.434 nan 8.250 nan 0.000 0.600 648 E N 1.411 121.674 120.200 0.106 0.000 2.047 648 E HA -0.037 4.312 4.350 -0.003 0.000 0.191 648 E C 1.212 177.945 176.600 0.220 0.000 0.987 648 E CA 1.361 57.841 56.400 0.133 0.000 0.799 648 E CB 0.214 29.979 29.700 0.107 0.000 0.752 648 E HN 0.022 nan 8.360 nan 0.000 0.449 649 M N 1.285 121.027 119.600 0.236 0.000 2.719 649 M HA 0.226 4.704 4.480 -0.003 0.000 0.247 649 M C -0.354 176.192 176.300 0.409 0.000 1.287 649 M CA -0.002 55.524 55.300 0.377 0.000 1.004 649 M CB -0.537 32.195 32.600 0.221 0.000 1.514 649 M HN 0.047 nan 8.290 nan 0.000 0.462 650 L N 0.864 122.254 121.223 0.279 0.000 2.417 650 L HA 0.292 4.630 4.340 -0.003 0.000 0.268 650 L C 0.682 177.542 176.870 -0.017 0.000 1.158 650 L CA -0.219 54.681 54.840 0.099 0.000 0.819 650 L CB 0.470 42.551 42.059 0.037 0.000 1.112 650 L HN 0.257 nan 8.230 nan 0.000 0.458 651 M N 2.699 122.027 119.600 -0.454 0.000 2.245 651 M HA 0.189 4.667 4.480 -0.003 0.000 0.330 651 M C -2.187 173.880 176.300 -0.388 0.000 1.098 651 M CA -1.375 53.479 55.300 -0.744 0.000 1.172 651 M CB -0.071 31.899 32.600 -1.050 0.000 1.467 651 M HN 0.252 nan 8.290 nan 0.000 0.454 652 P HA 0.121 nan 4.420 nan 0.000 0.275 652 P C -0.355 176.786 177.300 -0.265 0.000 1.228 652 P CA -0.117 62.691 63.100 -0.486 0.000 0.786 652 P CB 0.640 31.764 31.700 -0.960 0.000 0.927 653 K N 0.698 121.004 120.400 -0.158 0.000 2.057 653 K HA -0.109 4.210 4.320 -0.003 0.000 0.206 653 K C 0.632 177.290 176.600 0.097 0.000 1.050 653 K CA 0.986 57.246 56.287 -0.044 0.000 0.935 653 K CB -0.338 32.155 32.500 -0.012 0.000 0.715 653 K HN 0.556 nan 8.250 nan 0.000 0.439 654 D N 1.767 122.207 120.400 0.066 0.000 2.451 654 D HA -0.042 4.597 4.640 -0.003 0.000 0.254 654 D C -1.690 174.704 176.300 0.156 0.000 1.204 654 D CA -1.479 52.585 54.000 0.106 0.000 0.896 654 D CB 1.037 41.909 40.800 0.119 0.000 1.136 654 D HN 0.056 nan 8.370 nan 0.000 0.499 655 P HA 0.005 nan 4.420 nan 0.000 0.249 655 P C -0.316 176.859 177.300 -0.208 0.000 1.241 655 P CA 0.454 63.480 63.100 -0.124 0.000 0.781 655 P CB 0.172 31.614 31.700 -0.430 0.000 1.088 656 N N -0.796 117.843 118.700 -0.102 0.000 2.159 656 N HA 0.218 4.956 4.740 -0.003 0.000 0.217 656 N C 0.511 176.017 175.510 -0.007 0.000 1.223 656 N CA -0.349 52.597 53.050 -0.173 0.000 0.896 656 N CB 0.426 38.845 38.487 -0.114 0.000 1.064 656 N HN 0.028 nan 8.380 nan 0.000 0.518 657 A N 0.569 123.484 122.820 0.158 0.000 2.429 657 A HA 0.270 4.589 4.320 -0.003 0.000 0.242 657 A C 0.314 178.114 177.584 0.360 0.000 1.088 657 A CA 0.428 52.641 52.037 0.294 0.000 0.784 657 A CB 0.161 19.348 19.000 0.312 0.000 1.038 657 A HN 0.105 nan 8.150 nan 0.000 0.501 658 T N 1.177 115.963 114.554 0.388 0.000 2.743 658 T HA 0.484 4.832 4.350 -0.003 0.000 0.292 658 T C -0.555 174.411 174.700 0.443 0.000 0.972 658 T CA -0.170 62.159 62.100 0.382 0.000 0.967 658 T CB 0.531 69.575 68.868 0.293 0.000 0.926 658 T HN 0.440 nan 8.240 nan 0.000 0.459 659 V N 5.978 126.150 119.914 0.430 0.000 2.313 659 V HA 0.451 4.569 4.120 -0.003 0.000 0.278 659 V C -0.037 176.243 176.094 0.310 0.000 1.017 659 V CA -0.804 61.732 62.300 0.393 0.000 0.823 659 V CB 0.817 32.807 31.823 0.278 0.000 1.010 659 V HN 0.800 nan 8.190 nan 0.000 0.443 660 I N 5.887 126.615 120.570 0.263 0.000 2.315 660 I HA 0.468 4.636 4.170 -0.003 0.000 0.291 660 I C -0.032 176.067 176.117 -0.029 0.000 1.006 660 I CA -0.014 61.362 61.300 0.127 0.000 1.265 660 I CB 1.350 39.382 38.000 0.052 0.000 1.387 660 I HN 0.471 nan 8.210 nan 0.000 0.475 661 M N 7.752 127.220 119.600 -0.220 0.000 2.181 661 M HA 0.504 4.982 4.480 -0.003 0.000 0.323 661 M C -1.182 174.789 176.300 -0.548 0.000 1.004 661 M CA -0.353 54.476 55.300 -0.785 0.000 0.941 661 M CB 1.658 33.441 32.600 -1.361 0.000 1.579 661 M HN 0.341 nan 8.290 nan 0.000 0.427 662 L N 3.005 123.979 121.223 -0.415 0.000 2.316 662 L HA 0.887 5.226 4.340 -0.003 0.000 0.280 662 L C 0.120 177.105 176.870 0.191 0.000 1.006 662 L CA -0.631 54.165 54.840 -0.074 0.000 0.836 662 L CB 1.487 43.475 42.059 -0.118 0.000 1.221 662 L HN 0.823 nan 8.230 nan 0.000 0.418 663 G N 0.823 109.788 108.800 0.276 0.000 2.612 663 G HA2 0.722 4.680 3.960 -0.003 0.000 0.298 663 G HA3 0.722 4.680 3.960 -0.003 0.000 0.298 663 G C -0.896 174.151 174.900 0.246 0.000 1.336 663 G CA -0.486 44.829 45.100 0.359 0.000 0.953 663 G HN 0.394 nan 8.290 nan 0.000 0.482 664 T N -1.186 113.485 114.554 0.196 0.000 2.812 664 T HA 0.687 5.036 4.350 -0.003 0.000 0.282 664 T C 1.044 175.839 174.700 0.158 0.000 0.990 664 T CA 0.476 62.679 62.100 0.171 0.000 0.960 664 T CB 1.292 70.238 68.868 0.131 0.000 0.948 664 T HN 2.321 nan 8.240 nan 0.000 0.438 665 G N 3.477 112.377 108.800 0.168 0.000 2.611 665 G HA2 -0.400 3.559 3.960 -0.003 0.000 0.301 665 G HA3 -0.400 3.559 3.960 -0.003 0.000 0.301 665 G C 1.190 176.189 174.900 0.165 0.000 1.233 665 G CA 1.319 46.509 45.100 0.150 0.000 0.993 665 G HN 1.902 nan 8.290 nan 0.000 0.553 666 T N -0.623 114.016 114.554 0.141 0.000 3.155 666 T HA 0.258 4.607 4.350 -0.003 0.000 0.264 666 T C 2.253 177.020 174.700 0.111 0.000 1.160 666 T CA 1.469 63.659 62.100 0.150 0.000 1.075 666 T CB -0.371 68.586 68.868 0.147 0.000 0.921 666 T HN 1.722 nan 8.240 nan 0.000 0.533 667 G N 1.135 109.989 108.800 0.091 0.000 2.625 667 G HA2 -0.014 3.945 3.960 -0.003 0.000 0.214 667 G HA3 -0.014 3.945 3.960 -0.003 0.000 0.214 667 G C 1.208 176.090 174.900 -0.031 0.000 1.132 667 G CA 0.300 45.409 45.100 0.015 0.000 0.782 667 G HN 0.537 nan 8.290 nan 0.000 0.538 668 I N 1.484 122.136 120.570 0.136 0.000 2.493 668 I HA 0.025 4.194 4.170 -0.003 0.000 0.254 668 I C 2.822 178.989 176.117 0.084 0.000 1.160 668 I CA 0.706 62.153 61.300 0.245 0.000 1.445 668 I CB -0.353 37.920 38.000 0.455 0.000 1.086 668 I HN 0.186 nan 8.210 nan 0.000 0.433 669 A N 2.237 125.076 122.820 0.032 0.000 1.882 669 A HA -0.238 4.080 4.320 -0.003 0.000 0.220 669 A C 0.143 177.628 177.584 -0.165 0.000 1.253 669 A CA 2.754 54.775 52.037 -0.026 0.000 0.664 669 A CB -2.578 16.412 19.000 -0.016 0.000 0.838 669 A HN 0.473 nan 8.150 nan 0.000 0.460 670 P HA -0.076 nan 4.420 nan 0.000 0.223 670 P C 0.902 177.879 177.300 -0.538 0.000 1.151 670 P CA 0.863 63.685 63.100 -0.464 0.000 0.787 670 P CB -0.204 31.124 31.700 -0.620 0.000 0.788 671 F N 0.551 120.324 119.950 -0.295 0.000 2.367 671 F HA 0.131 4.656 4.527 -0.003 0.000 0.298 671 F C 2.801 178.618 175.800 0.028 0.000 1.094 671 F CA 0.160 57.985 58.000 -0.292 0.000 1.409 671 F CB -1.302 37.570 39.000 -0.213 0.000 1.064 671 F HN -0.134 nan 8.300 nan 0.000 0.528 672 R N -0.103 120.543 120.500 0.242 0.000 2.075 672 R HA -0.134 4.204 4.340 -0.003 0.000 0.232 672 R C 2.526 179.019 176.300 0.322 0.000 1.126 672 R CA 1.419 57.706 56.100 0.313 0.000 0.963 672 R CB -0.427 29.858 30.300 -0.025 0.000 0.858 672 R HN 0.208 nan 8.270 nan 0.000 0.435 673 S N -0.165 115.647 115.700 0.186 0.000 2.348 673 S HA -0.142 4.326 4.470 -0.003 0.000 0.221 673 S C 1.720 176.525 174.600 0.342 0.000 1.033 673 S CA 1.210 59.542 58.200 0.220 0.000 1.010 673 S CB -0.338 62.959 63.200 0.162 0.000 0.891 673 S HN 0.347 nan 8.310 nan 0.000 0.442 674 F N 1.866 121.845 119.950 0.048 0.000 2.065 674 F HA -0.042 4.483 4.527 -0.003 0.000 0.298 674 F C 2.197 177.962 175.800 -0.057 0.000 1.112 674 F CA 0.971 58.947 58.000 -0.041 0.000 1.212 674 F CB -1.100 37.867 39.000 -0.055 0.000 0.975 674 F HN 0.207 nan 8.300 nan 0.000 0.476 675 L N -2.511 118.848 121.223 0.227 0.000 2.131 675 L HA -0.237 4.102 4.340 -0.003 0.000 0.210 675 L C 2.331 179.171 176.870 -0.050 0.000 1.092 675 L CA 1.146 56.011 54.840 0.041 0.000 0.759 675 L CB -0.758 41.315 42.059 0.022 0.000 0.903 675 L HN 0.187 nan 8.230 nan 0.000 0.435 676 W N 0.626 121.930 121.300 0.007 0.000 2.381 676 W HA -0.179 4.479 4.660 -0.005 0.000 0.301 676 W C 2.790 179.375 176.519 0.108 0.000 1.205 676 W CA 1.426 58.816 57.345 0.075 0.000 1.285 676 W CB -0.082 29.460 29.460 0.137 0.000 1.133 676 W HN 0.021 nan 8.180 nan 0.000 0.521 677 K N -0.214 120.346 120.400 0.266 0.000 2.097 677 K HA -0.169 4.150 4.320 -0.003 0.000 0.205 677 K C 1.893 178.562 176.600 0.116 0.000 1.050 677 K CA 1.553 57.963 56.287 0.206 0.000 0.938 677 K CB -0.297 32.216 32.500 0.023 0.000 0.718 677 K HN 0.105 nan 8.250 nan 0.000 0.442 678 M N -0.772 118.756 119.600 -0.119 0.000 2.123 678 M HA -0.049 4.430 4.480 -0.003 0.000 0.263 678 M C 1.319 177.283 176.300 -0.560 0.000 1.069 678 M CA 1.579 56.619 55.300 -0.435 0.000 1.133 678 M CB 0.008 31.986 32.600 -1.037 0.000 1.356 678 M HN 0.077 nan 8.290 nan 0.000 0.415 679 F N -2.466 117.386 119.950 -0.163 0.000 2.694 679 F HA 0.171 4.696 4.527 -0.003 0.000 0.292 679 F C 1.262 177.051 175.800 -0.018 0.000 1.121 679 F CA 0.104 57.986 58.000 -0.195 0.000 1.352 679 F CB 0.216 38.917 39.000 -0.499 0.000 1.107 679 F HN -0.058 nan 8.300 nan 0.000 0.597 680 F N 0.741 120.670 119.950 -0.035 0.000 2.653 680 F HA 0.313 4.840 4.527 -0.000 0.000 0.304 680 F C 0.133 175.955 175.800 0.037 0.000 1.092 680 F CA -0.574 57.361 58.000 -0.108 0.000 1.279 680 F CB -0.609 38.094 39.000 -0.495 0.000 1.044 680 F HN -0.089 nan 8.300 nan 0.000 0.564 681 E N -0.273 120.073 120.200 0.243 0.000 2.340 681 E HA 0.359 4.707 4.350 -0.003 0.000 0.273 681 E C -0.652 175.972 176.600 0.041 0.000 0.891 681 E CA -0.883 55.598 56.400 0.135 0.000 0.757 681 E CB 2.651 32.484 29.700 0.222 0.000 1.231 681 E HN -0.136 nan 8.360 nan 0.000 0.439 682 K N 2.097 122.420 120.400 -0.128 0.000 2.367 682 K HA 0.363 4.682 4.320 -0.003 0.000 0.263 682 K C -1.391 175.051 176.600 -0.263 0.000 1.000 682 K CA -0.480 55.746 56.287 -0.102 0.000 0.891 682 K CB 0.772 33.244 32.500 -0.048 0.000 1.117 682 K HN 0.494 nan 8.250 nan 0.000 0.443 683 H N 0.630 119.749 119.070 0.081 0.000 2.524 683 H HA 0.042 4.597 4.556 -0.002 0.000 0.353 683 H C 0.990 176.357 175.328 0.065 0.000 1.136 683 H CA -0.631 55.465 56.048 0.079 0.000 1.193 683 H CB 1.923 31.754 29.762 0.116 0.000 1.558 683 H HN 0.618 nan 8.280 nan 0.000 0.515 684 E N 1.692 121.980 120.200 0.146 0.000 2.047 684 E HA -0.210 4.139 4.350 -0.003 0.000 0.191 684 E C 0.647 177.308 176.600 0.101 0.000 0.987 684 E CA 1.511 57.965 56.400 0.090 0.000 0.799 684 E CB 0.010 29.745 29.700 0.059 0.000 0.752 684 E HN 0.768 nan 8.360 nan 0.000 0.449 685 D N -0.438 120.037 120.400 0.125 0.000 2.378 685 D HA -0.159 4.479 4.640 -0.003 0.000 0.227 685 D C -0.221 176.194 176.300 0.192 0.000 1.012 685 D CA 0.363 54.432 54.000 0.115 0.000 0.905 685 D CB -0.120 40.729 40.800 0.080 0.000 0.895 685 D HN 0.331 nan 8.370 nan 0.000 0.532 686 Y N 0.119 120.442 120.300 0.039 0.000 2.282 686 Y HA 0.234 4.782 4.550 -0.003 0.000 0.317 686 Y C -1.864 174.072 175.900 0.059 0.000 1.236 686 Y CA -0.802 57.309 58.100 0.019 0.000 1.134 686 Y CB 1.160 39.591 38.460 -0.048 0.000 1.267 686 Y HN -0.288 nan 8.280 nan 0.000 0.410 687 Q N 6.349 125.924 119.800 -0.375 0.000 2.290 687 Q HA 0.282 4.620 4.340 -0.003 0.000 0.269 687 Q C -1.463 174.236 176.000 -0.502 0.000 1.016 687 Q CA -0.746 54.874 55.803 -0.305 0.000 0.754 687 Q CB 2.252 30.913 28.738 -0.127 0.000 1.247 687 Q HN 0.739 nan 8.270 nan 0.000 0.451 688 F N 3.311 122.880 119.950 -0.634 0.000 2.504 688 F HA 0.167 4.692 4.527 -0.003 0.000 0.369 688 F C 0.793 176.409 175.800 -0.306 0.000 1.082 688 F CA 0.598 58.270 58.000 -0.547 0.000 1.216 688 F CB 0.491 39.177 39.000 -0.524 0.000 1.108 688 F HN 0.436 nan 8.300 nan 0.000 0.554 689 N N 3.022 121.108 118.700 -1.024 0.000 2.116 689 N HA 0.153 4.891 4.740 -0.003 0.000 0.230 689 N C 0.494 175.512 175.510 -0.820 0.000 1.326 689 N CA 0.286 52.906 53.050 -0.717 0.000 0.867 689 N CB 0.754 39.015 38.487 -0.376 0.000 1.174 689 N HN 0.770 nan 8.380 nan 0.000 0.506 690 G N 0.428 108.334 108.800 -1.489 0.000 2.504 690 G HA2 0.393 4.351 3.960 -0.003 0.000 0.257 690 G HA3 0.393 4.351 3.960 -0.003 0.000 0.257 690 G C -0.575 174.151 174.900 -0.290 0.000 1.451 690 G CA -0.264 44.421 45.100 -0.691 0.000 1.059 690 G HN 0.142 nan 8.290 nan 0.000 0.550 691 L N -0.028 121.303 121.223 0.180 0.000 2.296 691 L HA 0.761 5.099 4.340 -0.003 0.000 0.286 691 L C 0.093 177.303 176.870 0.567 0.000 1.023 691 L CA -0.656 54.381 54.840 0.328 0.000 0.812 691 L CB 1.308 43.492 42.059 0.207 0.000 1.223 691 L HN 0.604 nan 8.230 nan 0.000 0.421 692 A N 5.120 128.312 122.820 0.620 0.000 2.304 692 A HA 0.614 4.932 4.320 -0.003 0.000 0.314 692 A C -1.813 176.039 177.584 0.448 0.000 1.187 692 A CA -0.429 51.938 52.037 0.549 0.000 0.810 692 A CB 0.528 19.902 19.000 0.623 0.000 1.183 692 A HN 0.748 nan 8.150 nan 0.000 0.487 693 W N 4.358 125.720 121.300 0.103 0.000 2.499 693 W HA 0.564 5.222 4.660 -0.003 0.000 0.320 693 W C -2.082 174.325 176.519 -0.187 0.000 1.010 693 W CA -1.536 55.731 57.345 -0.129 0.000 1.267 693 W CB 1.541 30.948 29.460 -0.089 0.000 1.316 693 W HN 0.551 nan 8.180 nan 0.000 0.431 694 L N 6.609 127.843 121.223 0.019 0.000 2.307 694 L HA 0.636 4.974 4.340 -0.003 0.000 0.284 694 L C -1.633 175.015 176.870 -0.371 0.000 1.023 694 L CA -0.178 54.558 54.840 -0.174 0.000 0.810 694 L CB 0.749 42.682 42.059 -0.211 0.000 1.231 694 L HN 0.183 nan 8.230 nan 0.000 0.423 695 F N 6.179 126.009 119.950 -0.200 0.000 2.427 695 F HA 0.554 5.079 4.527 -0.002 0.000 0.348 695 F C -0.606 175.177 175.800 -0.029 0.000 1.125 695 F CA -0.529 57.388 58.000 -0.137 0.000 0.989 695 F CB 1.784 40.678 39.000 -0.176 0.000 1.165 695 F HN 0.325 nan 8.300 nan 0.000 0.442 696 L N 3.692 125.036 121.223 0.201 0.000 2.343 696 L HA 0.815 5.154 4.340 -0.003 0.000 0.278 696 L C -0.292 176.783 176.870 0.341 0.000 0.996 696 L CA -0.286 54.733 54.840 0.299 0.000 0.831 696 L CB 1.539 43.828 42.059 0.384 0.000 1.232 696 L HN 0.571 nan 8.230 nan 0.000 0.413 697 G N 4.991 113.958 108.800 0.279 0.000 2.319 697 G HA2 0.586 4.544 3.960 -0.003 0.000 0.308 697 G HA3 0.586 4.544 3.960 -0.003 0.000 0.308 697 G C -0.899 174.130 174.900 0.216 0.000 1.117 697 G CA -0.101 45.150 45.100 0.251 0.000 0.903 697 G HN 0.880 nan 8.290 nan 0.000 0.436 698 V N 0.583 120.603 119.914 0.178 0.000 3.102 698 V HA 0.742 4.861 4.120 -0.003 0.000 0.312 698 V C -2.046 174.104 176.094 0.094 0.000 1.135 698 V CA -2.103 60.270 62.300 0.123 0.000 1.022 698 V CB 2.468 34.336 31.823 0.075 0.000 1.056 698 V HN 0.431 nan 8.190 nan 0.000 0.436 699 P HA 0.095 nan 4.420 nan 0.000 0.220 699 P C 0.541 177.852 177.300 0.018 0.000 1.154 699 P CA 1.451 64.584 63.100 0.055 0.000 0.830 699 P CB 0.328 32.067 31.700 0.066 0.000 0.803 700 T N -5.129 109.428 114.554 0.004 0.000 2.865 700 T HA 0.415 4.764 4.350 -0.003 0.000 0.294 700 T C 1.005 175.679 174.700 -0.043 0.000 1.119 700 T CA -0.406 61.685 62.100 -0.016 0.000 1.007 700 T CB 1.221 70.081 68.868 -0.013 0.000 1.225 700 T HN -0.278 nan 8.240 nan 0.000 0.515 701 S N 0.713 116.381 115.700 -0.054 0.000 2.402 701 S HA -0.065 4.404 4.470 -0.003 0.000 0.229 701 S C 2.130 176.673 174.600 -0.095 0.000 1.021 701 S CA 1.385 59.533 58.200 -0.087 0.000 0.974 701 S CB -0.572 62.587 63.200 -0.068 0.000 0.800 701 S HN 0.924 nan 8.310 nan 0.000 0.484 702 S N 0.829 116.487 115.700 -0.069 0.000 2.555 702 S HA 0.108 4.576 4.470 -0.003 0.000 0.230 702 S C 1.214 175.765 174.600 -0.082 0.000 0.978 702 S CA 0.336 58.492 58.200 -0.073 0.000 0.934 702 S CB -0.104 63.063 63.200 -0.055 0.000 0.766 702 S HN 0.283 nan 8.310 nan 0.000 0.533 703 S N 0.855 116.511 115.700 -0.074 0.000 2.568 703 S HA 0.396 4.864 4.470 -0.003 0.000 0.232 703 S C 0.185 174.738 174.600 -0.078 0.000 0.975 703 S CA -0.486 57.677 58.200 -0.061 0.000 0.949 703 S CB -0.121 63.068 63.200 -0.018 0.000 0.829 703 S HN 0.418 nan 8.310 nan 0.000 0.479 704 L N 2.587 123.729 121.223 -0.136 0.000 2.410 704 L HA 0.267 4.606 4.340 -0.003 0.000 0.273 704 L C -0.368 176.427 176.870 -0.126 0.000 1.144 704 L CA 0.060 54.785 54.840 -0.193 0.000 0.863 704 L CB 0.398 42.236 42.059 -0.368 0.000 1.140 704 L HN 0.126 nan 8.230 nan 0.000 0.463 705 L N 5.298 126.513 121.223 -0.012 0.000 2.282 705 L HA 0.274 4.613 4.340 -0.003 0.000 0.288 705 L C -0.408 176.494 176.870 0.053 0.000 1.033 705 L CA -0.774 54.002 54.840 -0.108 0.000 0.807 705 L CB 0.489 42.532 42.059 -0.027 0.000 1.209 705 L HN 0.573 nan 8.230 nan 0.000 0.423 706 Y N 0.932 121.207 120.300 -0.042 0.000 3.929 706 Y HA -0.333 4.215 4.550 -0.003 0.000 0.225 706 Y C 1.704 177.417 175.900 -0.311 0.000 1.200 706 Y CA 0.958 58.890 58.100 -0.280 0.000 1.791 706 Y CB -1.792 36.328 38.460 -0.566 0.000 1.561 706 Y HN 0.643 nan 8.280 nan 0.000 0.657 707 K N 1.041 121.492 120.400 0.086 0.000 2.032 707 K HA -0.280 4.038 4.320 -0.003 0.000 0.209 707 K C 2.010 178.731 176.600 0.203 0.000 1.048 707 K CA 1.954 58.396 56.287 0.257 0.000 0.927 707 K CB -0.133 32.409 32.500 0.071 0.000 0.712 707 K HN 0.676 nan 8.250 nan 0.000 0.441 708 E N 0.459 120.711 120.200 0.088 0.000 2.110 708 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 708 E C 1.633 178.298 176.600 0.109 0.000 0.988 708 E CA 1.425 57.879 56.400 0.089 0.000 0.804 708 E CB 0.083 29.812 29.700 0.050 0.000 0.745 708 E HN 0.418 nan 8.360 nan 0.000 0.458 709 E N -0.525 119.709 120.200 0.056 0.000 2.072 709 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 709 E C 1.875 178.532 176.600 0.095 0.000 0.985 709 E CA 0.985 57.437 56.400 0.087 0.000 0.801 709 E CB -0.134 29.582 29.700 0.027 0.000 0.750 709 E HN 0.303 nan 8.360 nan 0.000 0.452 710 F N 1.545 121.625 119.950 0.217 0.000 2.293 710 F HA -0.078 4.448 4.527 -0.002 0.000 0.300 710 F C 2.039 177.969 175.800 0.216 0.000 1.086 710 F CA 0.850 58.982 58.000 0.221 0.000 1.375 710 F CB -0.468 38.737 39.000 0.342 0.000 1.045 710 F HN 0.015 nan 8.300 nan 0.000 0.516 711 E N -0.030 120.374 120.200 0.339 0.000 2.152 711 E HA -0.150 4.199 4.350 -0.003 0.000 0.192 711 E C 2.102 178.801 176.600 0.166 0.000 0.983 711 E CA 0.658 57.190 56.400 0.219 0.000 0.818 711 E CB -0.089 29.718 29.700 0.179 0.000 0.758 711 E HN 0.361 nan 8.360 nan 0.000 0.467 712 K N 0.255 120.768 120.400 0.189 0.000 2.097 712 K HA -0.048 4.271 4.320 -0.003 0.000 0.205 712 K C 2.100 178.823 176.600 0.204 0.000 1.050 712 K CA 1.004 57.414 56.287 0.204 0.000 0.938 712 K CB 0.025 32.697 32.500 0.285 0.000 0.718 712 K HN 0.105 nan 8.250 nan 0.000 0.442 713 M N 0.414 120.056 119.600 0.070 0.000 2.132 713 M HA -0.167 4.312 4.480 -0.003 0.000 0.263 713 M C 2.134 178.352 176.300 -0.137 0.000 1.065 713 M CA 1.331 56.457 55.300 -0.290 0.000 1.122 713 M CB -0.103 31.983 32.600 -0.858 0.000 1.365 713 M HN -0.109 nan 8.290 nan 0.000 0.411 714 K N 1.040 121.514 120.400 0.124 0.000 2.026 714 K HA -0.195 4.123 4.320 -0.003 0.000 0.208 714 K C 1.690 178.295 176.600 0.008 0.000 1.048 714 K CA 1.815 58.158 56.287 0.093 0.000 0.929 714 K CB -0.338 32.177 32.500 0.025 0.000 0.713 714 K HN 0.385 nan 8.250 nan 0.000 0.439 715 E N 0.467 120.687 120.200 0.033 0.000 2.110 715 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 715 E C 1.584 178.200 176.600 0.027 0.000 0.988 715 E CA 1.700 58.116 56.400 0.027 0.000 0.804 715 E CB -0.103 29.625 29.700 0.046 0.000 0.745 715 E HN 0.492 nan 8.360 nan 0.000 0.458 716 K N -0.794 119.631 120.400 0.042 0.000 2.361 716 K HA 0.149 4.467 4.320 -0.003 0.000 0.196 716 K C 0.464 177.092 176.600 0.046 0.000 1.039 716 K CA 0.858 57.179 56.287 0.058 0.000 1.001 716 K CB 0.632 33.205 32.500 0.121 0.000 0.795 716 K HN 0.057 nan 8.250 nan 0.000 0.495 717 A N 2.175 124.989 122.820 -0.010 0.000 3.308 717 A HA 0.299 4.618 4.320 -0.003 0.000 0.275 717 A C -2.108 175.460 177.584 -0.027 0.000 0.950 717 A CA -1.074 50.967 52.037 0.005 0.000 0.987 717 A CB 0.654 19.645 19.000 -0.016 0.000 1.146 717 A HN 0.119 nan 8.150 nan 0.000 0.488 718 P HA -0.179 nan 4.420 nan 0.000 0.221 718 P C 0.794 178.048 177.300 -0.076 0.000 1.145 718 P CA 1.209 64.273 63.100 -0.060 0.000 0.795 718 P CB 0.541 32.214 31.700 -0.045 0.000 0.775 719 E N 1.107 121.284 120.200 -0.039 0.000 2.011 719 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 719 E C 1.474 178.047 176.600 -0.045 0.000 0.979 719 E CA 1.139 57.512 56.400 -0.045 0.000 0.822 719 E CB -0.975 28.714 29.700 -0.019 0.000 0.782 719 E HN 0.427 nan 8.360 nan 0.000 0.459 720 N N 0.494 119.219 118.700 0.042 0.000 2.362 720 N HA -0.044 4.695 4.740 -0.003 0.000 0.204 720 N C -0.566 175.112 175.510 0.281 0.000 1.166 720 N CA -0.060 53.070 53.050 0.134 0.000 0.831 720 N CB -0.277 38.304 38.487 0.157 0.000 1.008 720 N HN -0.053 nan 8.380 nan 0.000 0.472 721 F N 1.339 121.209 119.950 -0.133 0.000 2.496 721 F HA 0.501 5.027 4.527 -0.002 0.000 0.341 721 F C -0.719 174.865 175.800 -0.358 0.000 1.134 721 F CA -1.434 56.397 58.000 -0.282 0.000 0.968 721 F CB 1.163 39.726 39.000 -0.729 0.000 1.205 721 F HN -0.166 nan 8.300 nan 0.000 0.436 722 R N 5.593 125.571 120.500 -0.870 0.000 2.445 722 R HA 0.699 5.037 4.340 -0.003 0.000 0.308 722 R C -1.806 173.754 176.300 -1.233 0.000 0.961 722 R CA -1.231 54.190 56.100 -1.132 0.000 0.862 722 R CB 2.392 31.752 30.300 -1.566 0.000 1.144 722 R HN 0.609 nan 8.270 nan 0.000 0.447 723 L N 2.390 122.961 121.223 -1.085 0.000 2.381 723 L HA 0.453 4.791 4.340 -0.003 0.000 0.274 723 L C -1.431 174.980 176.870 -0.765 0.000 0.988 723 L CA -0.138 54.123 54.840 -0.964 0.000 0.824 723 L CB 1.901 43.374 42.059 -0.976 0.000 1.263 723 L HN 0.554 nan 8.230 nan 0.000 0.410 724 D N 4.866 124.809 120.400 -0.762 0.000 2.757 724 D HA 0.344 4.982 4.640 -0.003 0.000 0.249 724 D C -1.239 174.835 176.300 -0.376 0.000 1.168 724 D CA -0.033 53.658 54.000 -0.514 0.000 0.870 724 D CB 1.656 42.184 40.800 -0.455 0.000 1.411 724 D HN 0.203 nan 8.370 nan 0.000 0.525 725 F N 1.061 121.029 119.950 0.031 0.000 2.399 725 F HA 0.520 5.045 4.527 -0.003 0.000 0.334 725 F C 0.719 176.589 175.800 0.117 0.000 1.097 725 F CA -1.017 57.032 58.000 0.081 0.000 1.076 725 F CB 1.646 40.690 39.000 0.073 0.000 1.162 725 F HN 0.266 nan 8.300 nan 0.000 0.495 726 A N 2.879 125.906 122.820 0.344 0.000 2.664 726 A HA 0.606 4.924 4.320 -0.003 0.000 0.338 726 A C -1.166 176.518 177.584 0.166 0.000 1.280 726 A CA -0.539 51.637 52.037 0.231 0.000 0.809 726 A CB -0.067 19.075 19.000 0.237 0.000 1.114 726 A HN 0.493 nan 8.150 nan 0.000 0.479 727 V N 3.413 123.395 119.914 0.113 0.000 2.313 727 V HA 0.060 4.178 4.120 -0.003 0.000 0.252 727 V C 1.753 177.834 176.094 -0.021 0.000 1.112 727 V CA 0.663 62.991 62.300 0.047 0.000 0.984 727 V CB -0.156 31.683 31.823 0.027 0.000 1.157 727 V HN 1.057 nan 8.190 nan 0.000 0.493 728 S N 4.650 120.313 115.700 -0.062 0.000 2.402 728 S HA -0.225 4.244 4.470 -0.003 0.000 0.233 728 S C 1.640 176.125 174.600 -0.191 0.000 1.030 728 S CA 1.235 59.285 58.200 -0.249 0.000 1.003 728 S CB -0.234 62.770 63.200 -0.327 0.000 0.813 728 S HN 0.686 nan 8.310 nan 0.000 0.477 729 R N 0.639 121.092 120.500 -0.080 0.000 2.388 729 R HA 0.356 4.694 4.340 -0.003 0.000 0.247 729 R C 1.259 177.536 176.300 -0.038 0.000 0.931 729 R CA 0.437 56.507 56.100 -0.050 0.000 1.082 729 R CB 0.215 30.508 30.300 -0.013 0.000 1.135 729 R HN 0.619 nan 8.270 nan 0.000 0.525 730 E N -1.125 119.051 120.200 -0.041 0.000 2.603 730 E HA 0.088 4.436 4.350 -0.003 0.000 0.218 730 E C -0.283 176.305 176.600 -0.021 0.000 0.878 730 E CA 0.067 56.453 56.400 -0.024 0.000 1.348 730 E CB 0.996 30.687 29.700 -0.015 0.000 1.318 730 E HN 0.170 nan 8.360 nan 0.000 0.673 731 Q N 0.794 120.575 119.800 -0.031 0.000 2.387 731 Q HA 0.656 4.995 4.340 -0.003 0.000 0.273 731 Q C -1.168 174.807 176.000 -0.041 0.000 1.089 731 Q CA -0.712 55.079 55.803 -0.019 0.000 0.824 731 Q CB 3.522 32.265 28.738 0.009 0.000 1.367 731 Q HN -0.155 nan 8.270 nan 0.000 0.443 732 V N 1.832 121.732 119.914 -0.024 0.000 3.012 732 V HA 0.284 4.402 4.120 -0.003 0.000 0.307 732 V C -0.946 175.140 176.094 -0.013 0.000 1.166 732 V CA -0.827 61.456 62.300 -0.028 0.000 0.974 732 V CB 2.401 34.209 31.823 -0.026 0.000 1.040 732 V HN 0.961 nan 8.190 nan 0.000 0.428 733 N N 2.014 120.707 118.700 -0.011 0.000 2.374 733 N HA 0.172 4.911 4.740 -0.003 0.000 0.284 733 N C 0.512 176.017 175.510 -0.009 0.000 1.280 733 N CA -0.261 52.784 53.050 -0.007 0.000 0.963 733 N CB 0.242 38.726 38.487 -0.006 0.000 1.141 733 N HN 0.523 nan 8.380 nan 0.000 0.565 734 D N -0.592 119.801 120.400 -0.010 0.000 2.218 734 D HA -0.087 4.551 4.640 -0.003 0.000 0.204 734 D C 0.829 177.125 176.300 -0.007 0.000 0.976 734 D CA 1.177 55.172 54.000 -0.009 0.000 0.853 734 D CB -0.038 40.756 40.800 -0.011 0.000 0.939 734 D HN 0.580 nan 8.370 nan 0.000 0.481 735 K N -0.250 120.147 120.400 -0.006 0.000 2.525 735 K HA 0.124 4.442 4.320 -0.003 0.000 0.192 735 K C 1.090 177.689 176.600 -0.002 0.000 1.029 735 K CA 0.473 56.758 56.287 -0.004 0.000 1.029 735 K CB 0.446 32.944 32.500 -0.003 0.000 0.814 735 K HN 0.112 nan 8.250 nan 0.000 0.503 736 G N 2.199 110.997 108.800 -0.005 0.000 2.136 736 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.242 736 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.242 736 G C -0.546 174.350 174.900 -0.007 0.000 0.989 736 G CA -0.110 44.986 45.100 -0.006 0.000 0.682 736 G HN 0.404 nan 8.290 nan 0.000 0.522 737 E N 0.566 120.763 120.200 -0.005 0.000 2.227 737 E HA 0.357 4.705 4.350 -0.003 0.000 0.282 737 E C 0.413 176.993 176.600 -0.033 0.000 1.015 737 E CA -0.691 55.709 56.400 -0.001 0.000 0.823 737 E CB 1.218 30.929 29.700 0.019 0.000 1.081 737 E HN 0.224 nan 8.360 nan 0.000 0.396 738 K N 2.098 122.455 120.400 -0.072 0.000 2.511 738 K HA -0.080 4.239 4.320 -0.003 0.000 0.280 738 K C 0.163 176.612 176.600 -0.252 0.000 1.008 738 K CA 0.156 56.315 56.287 -0.214 0.000 1.050 738 K CB 0.294 32.564 32.500 -0.384 0.000 0.889 738 K HN 0.312 nan 8.250 nan 0.000 0.484 739 M N 5.639 125.108 119.600 -0.218 0.000 3.254 739 M HA 0.074 4.552 4.480 -0.003 0.000 0.257 739 M C -1.326 174.899 176.300 -0.125 0.000 1.490 739 M CA 0.348 55.583 55.300 -0.108 0.000 1.620 739 M CB -0.569 32.016 32.600 -0.024 0.000 1.157 739 M HN 0.303 nan 8.290 nan 0.000 0.541 740 Y N 1.061 121.398 120.300 0.061 0.000 2.344 740 Y HA 0.218 4.767 4.550 -0.003 0.000 0.330 740 Y C 1.477 177.421 175.900 0.074 0.000 1.330 740 Y CA -0.349 57.790 58.100 0.065 0.000 1.479 740 Y CB 0.292 38.780 38.460 0.046 0.000 1.428 740 Y HN 0.525 nan 8.280 nan 0.000 0.544 741 I N 0.698 121.435 120.570 0.279 0.000 2.163 741 I HA -0.352 3.817 4.170 -0.003 0.000 0.243 741 I C 2.249 178.402 176.117 0.060 0.000 1.085 741 I CA 1.591 62.991 61.300 0.165 0.000 1.347 741 I CB -0.206 37.875 38.000 0.134 0.000 1.044 741 I HN 0.731 nan 8.210 nan 0.000 0.408 742 Q N -0.383 119.448 119.800 0.052 0.000 2.226 742 Q HA -0.172 4.166 4.340 -0.003 0.000 0.204 742 Q C 1.907 177.913 176.000 0.009 0.000 0.975 742 Q CA 2.096 57.891 55.803 -0.013 0.000 0.866 742 Q CB -1.332 27.407 28.738 0.002 0.000 0.915 742 Q HN 0.445 nan 8.270 nan 0.000 0.440 743 T N 1.442 116.043 114.554 0.077 0.000 2.777 743 T HA -0.116 4.232 4.350 -0.003 0.000 0.266 743 T C 1.831 176.572 174.700 0.068 0.000 1.040 743 T CA 1.604 63.745 62.100 0.068 0.000 1.141 743 T CB -0.142 68.777 68.868 0.084 0.000 0.868 743 T HN 0.251 nan 8.240 nan 0.000 0.444 744 R N 1.130 121.702 120.500 0.120 0.000 2.092 744 R HA 0.180 4.518 4.340 -0.003 0.000 0.231 744 R C 2.233 178.691 176.300 0.263 0.000 1.119 744 R CA 1.342 57.575 56.100 0.221 0.000 0.970 744 R CB -0.609 29.896 30.300 0.343 0.000 0.864 744 R HN 0.387 nan 8.270 nan 0.000 0.440 745 M N -0.512 119.099 119.600 0.018 0.000 2.229 745 M HA -0.020 4.458 4.480 -0.003 0.000 0.264 745 M C 2.145 178.429 176.300 -0.027 0.000 1.063 745 M CA 1.655 56.834 55.300 -0.201 0.000 1.114 745 M CB -0.206 32.101 32.600 -0.488 0.000 1.387 745 M HN 0.294 nan 8.290 nan 0.000 0.420 746 A N 0.187 122.992 122.820 -0.025 0.000 2.019 746 A HA -0.187 4.131 4.320 -0.003 0.000 0.219 746 A C 1.939 179.507 177.584 -0.026 0.000 1.164 746 A CA 1.323 53.342 52.037 -0.031 0.000 0.644 746 A CB -0.611 18.369 19.000 -0.033 0.000 0.805 746 A HN 0.599 nan 8.150 nan 0.000 0.449 747 Q N -2.083 117.685 119.800 -0.052 0.000 2.436 747 Q HA -0.089 4.249 4.340 -0.003 0.000 0.209 747 Q C 0.010 175.815 176.000 -0.324 0.000 0.965 747 Q CA 0.915 56.589 55.803 -0.216 0.000 0.910 747 Q CB -0.091 28.443 28.738 -0.340 0.000 0.980 747 Q HN 0.904 nan 8.270 nan 0.000 0.491 748 Y N -1.885 118.478 120.300 0.105 0.000 2.719 748 Y HA 0.392 4.940 4.550 -0.003 0.000 0.251 748 Y C 1.470 177.417 175.900 0.079 0.000 1.159 748 Y CA -0.237 57.959 58.100 0.159 0.000 1.166 748 Y CB 0.184 38.821 38.460 0.294 0.000 1.219 748 Y HN 0.031 nan 8.280 nan 0.000 0.551 749 A N 0.247 123.145 122.820 0.130 0.000 1.986 749 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 749 A C 2.108 179.775 177.584 0.138 0.000 1.171 749 A CA 1.985 54.064 52.037 0.069 0.000 0.640 749 A CB -0.119 18.875 19.000 -0.009 0.000 0.811 749 A HN 0.338 nan 8.150 nan 0.000 0.451 750 E N 0.053 120.350 120.200 0.162 0.000 2.015 750 E HA -0.185 4.164 4.350 -0.003 0.000 0.191 750 E C 1.943 178.678 176.600 0.226 0.000 0.991 750 E CA 1.579 58.098 56.400 0.197 0.000 0.802 750 E CB -0.550 29.242 29.700 0.154 0.000 0.759 750 E HN 0.753 nan 8.360 nan 0.000 0.447 751 E N 1.295 121.642 120.200 0.244 0.000 2.049 751 E HA -0.156 4.192 4.350 -0.003 0.000 0.198 751 E C 2.335 179.081 176.600 0.244 0.000 1.007 751 E CA 0.901 57.464 56.400 0.272 0.000 0.809 751 E CB -0.389 29.566 29.700 0.424 0.000 0.749 751 E HN 0.149 nan 8.360 nan 0.000 0.450 752 L N -0.106 121.241 121.223 0.208 0.000 2.042 752 L HA -0.171 4.167 4.340 -0.003 0.000 0.210 752 L C 2.435 179.414 176.870 0.181 0.000 1.076 752 L CA 1.244 56.151 54.840 0.111 0.000 0.749 752 L CB -0.492 41.546 42.059 -0.035 0.000 0.893 752 L HN 0.441 nan 8.230 nan 0.000 0.432 753 W N 1.207 122.518 121.300 0.019 0.000 2.388 753 W HA -0.178 4.481 4.660 -0.003 0.000 0.294 753 W C 2.214 178.775 176.519 0.070 0.000 1.212 753 W CA 0.938 58.294 57.345 0.018 0.000 1.271 753 W CB 0.131 29.575 29.460 -0.026 0.000 1.126 753 W HN 0.161 nan 8.180 nan 0.000 0.535 754 E N 1.077 121.206 120.200 -0.119 0.000 2.058 754 E HA -0.228 4.120 4.350 -0.003 0.000 0.194 754 E C 2.283 178.796 176.600 -0.145 0.000 0.997 754 E CA 1.602 57.878 56.400 -0.206 0.000 0.801 754 E CB -1.009 28.675 29.700 -0.028 0.000 0.746 754 E HN 0.425 nan 8.360 nan 0.000 0.450 755 L N 0.415 121.641 121.223 0.005 0.000 2.012 755 L HA -0.187 4.151 4.340 -0.003 0.000 0.210 755 L C 2.649 179.548 176.870 0.048 0.000 1.073 755 L CA 0.893 55.773 54.840 0.066 0.000 0.748 755 L CB -0.489 41.666 42.059 0.160 0.000 0.891 755 L HN 0.121 nan 8.230 nan 0.000 0.431 756 L N -0.370 120.891 121.223 0.064 0.000 2.261 756 L HA -0.218 4.120 4.340 -0.003 0.000 0.216 756 L C 2.473 179.409 176.870 0.110 0.000 1.114 756 L CA 1.174 56.116 54.840 0.171 0.000 0.777 756 L CB -0.347 41.951 42.059 0.397 0.000 0.910 756 L HN 0.268 nan 8.230 nan 0.000 0.440 757 K N -0.213 120.072 120.400 -0.191 0.000 2.228 757 K HA -0.010 4.308 4.320 -0.003 0.000 0.202 757 K C 0.673 177.241 176.600 -0.053 0.000 1.051 757 K CA 0.334 56.481 56.287 -0.233 0.000 0.960 757 K CB 0.176 32.342 32.500 -0.557 0.000 0.743 757 K HN 0.278 nan 8.250 nan 0.000 0.458 758 K N 1.084 121.465 120.400 -0.033 0.000 2.187 758 K HA -0.014 4.305 4.320 -0.003 0.000 0.247 758 K C 0.400 177.012 176.600 0.021 0.000 1.019 758 K CA 0.147 56.435 56.287 0.003 0.000 0.893 758 K CB 0.420 32.934 32.500 0.024 0.000 1.025 758 K HN 0.022 nan 8.250 nan 0.000 0.500 759 D N 0.579 120.992 120.400 0.021 0.000 2.354 759 D HA -0.073 4.566 4.640 -0.003 0.000 0.209 759 D C 0.548 176.846 176.300 -0.004 0.000 1.015 759 D CA 0.576 54.578 54.000 0.004 0.000 0.867 759 D CB 0.143 40.954 40.800 0.017 0.000 0.933 759 D HN 0.492 nan 8.370 nan 0.000 0.520 760 N N 0.537 119.274 118.700 0.061 0.000 2.273 760 N HA -0.021 4.718 4.740 -0.003 0.000 0.231 760 N C -0.336 175.324 175.510 0.249 0.000 1.134 760 N CA -0.105 53.051 53.050 0.176 0.000 0.856 760 N CB 0.110 38.713 38.487 0.194 0.000 1.068 760 N HN -0.273 nan 8.380 nan 0.000 0.510 761 T N 1.481 116.085 114.554 0.083 0.000 2.744 761 T HA 0.400 4.748 4.350 -0.003 0.000 0.291 761 T C -0.966 173.740 174.700 0.010 0.000 0.957 761 T CA -0.150 62.042 62.100 0.154 0.000 1.002 761 T CB 0.202 69.143 68.868 0.122 0.000 0.919 761 T HN 0.018 nan 8.240 nan 0.000 0.468 762 F N 2.243 122.283 119.950 0.151 0.000 2.482 762 F HA 0.560 5.086 4.527 -0.002 0.000 0.331 762 F C -0.002 175.826 175.800 0.046 0.000 1.115 762 F CA -1.073 56.977 58.000 0.084 0.000 0.955 762 F CB 1.503 40.608 39.000 0.177 0.000 1.136 762 F HN 0.173 nan 8.300 nan 0.000 0.452 763 V N 4.081 123.980 119.914 -0.025 0.000 2.435 763 V HA 0.420 4.538 4.120 -0.003 0.000 0.290 763 V C -1.062 174.770 176.094 -0.436 0.000 1.030 763 V CA -0.959 61.219 62.300 -0.204 0.000 0.881 763 V CB 1.332 32.883 31.823 -0.452 0.000 0.983 763 V HN 0.543 nan 8.190 nan 0.000 0.445 764 Y N 3.996 124.188 120.300 -0.179 0.000 2.425 764 Y HA 0.709 5.258 4.550 -0.002 0.000 0.344 764 Y C 0.026 175.871 175.900 -0.091 0.000 0.969 764 Y CA -0.717 57.347 58.100 -0.061 0.000 1.052 764 Y CB 2.145 40.713 38.460 0.180 0.000 1.215 764 Y HN 0.535 nan 8.280 nan 0.000 0.451 765 M N 4.079 123.765 119.600 0.144 0.000 2.263 765 M HA 0.671 5.150 4.480 -0.003 0.000 0.295 765 M C -2.011 174.418 176.300 0.215 0.000 1.028 765 M CA -0.331 55.049 55.300 0.133 0.000 0.921 765 M CB 1.400 33.962 32.600 -0.064 0.000 1.601 765 M HN 0.875 nan 8.290 nan 0.000 0.440 766 C N 4.222 123.673 119.300 0.250 0.000 2.782 766 C HA 0.988 5.447 4.460 -0.003 0.000 0.328 766 C C 0.182 175.216 174.990 0.073 0.000 1.145 766 C CA 1.033 60.095 59.018 0.073 0.000 1.358 766 C CB 0.964 28.588 27.740 -0.194 0.000 1.841 766 C HN 1.182 nan 8.230 nan 0.000 0.477 767 G N 3.921 112.743 108.800 0.036 0.000 2.217 767 G HA2 0.094 4.052 3.960 -0.003 0.000 0.126 767 G HA3 0.094 4.052 3.960 -0.003 0.000 0.126 767 G C -1.175 173.747 174.900 0.036 0.000 1.293 767 G CA -0.417 44.711 45.100 0.045 0.000 1.219 767 G HN 0.995 nan 8.290 nan 0.000 0.477 768 L N 1.515 122.763 121.223 0.042 0.000 2.455 768 L HA 0.229 4.568 4.340 -0.003 0.000 0.272 768 L C 2.013 178.894 176.870 0.019 0.000 1.174 768 L CA -0.245 54.609 54.840 0.024 0.000 0.869 768 L CB 0.544 42.614 42.059 0.019 0.000 1.130 768 L HN 0.608 nan 8.230 nan 0.000 0.474 769 K N 2.887 123.293 120.400 0.010 0.000 2.127 769 K HA -0.185 4.134 4.320 -0.003 0.000 0.208 769 K C 1.900 178.506 176.600 0.011 0.000 1.047 769 K CA 1.657 57.952 56.287 0.013 0.000 0.927 769 K CB -0.249 32.254 32.500 0.004 0.000 0.716 769 K HN 0.991 nan 8.250 nan 0.000 0.450 770 G N 2.022 110.816 108.800 -0.009 0.000 2.443 770 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.219 770 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.219 770 G C 1.459 176.345 174.900 -0.024 0.000 1.131 770 G CA 0.861 45.945 45.100 -0.027 0.000 0.775 770 G HN 0.406 nan 8.290 nan 0.000 0.547 771 M N 0.069 119.665 119.600 -0.007 0.000 2.530 771 M HA 0.030 4.509 4.480 -0.003 0.000 0.261 771 M C 1.722 178.048 176.300 0.044 0.000 1.067 771 M CA 1.779 57.085 55.300 0.009 0.000 1.071 771 M CB -0.573 32.047 32.600 0.034 0.000 1.405 771 M HN 0.241 nan 8.290 nan 0.000 0.478 772 E N 1.168 121.409 120.200 0.068 0.000 2.274 772 E HA -0.130 4.219 4.350 -0.003 0.000 0.194 772 E C 1.831 178.505 176.600 0.124 0.000 0.996 772 E CA 0.820 57.296 56.400 0.126 0.000 0.840 772 E CB -0.090 29.693 29.700 0.137 0.000 0.772 772 E HN 0.463 nan 8.360 nan 0.000 0.491 773 K N 1.213 121.654 120.400 0.068 0.000 2.044 773 K HA -0.014 4.304 4.320 -0.003 0.000 0.204 773 K C 2.095 178.725 176.600 0.050 0.000 1.049 773 K CA 1.349 57.671 56.287 0.059 0.000 0.945 773 K CB -0.777 31.739 32.500 0.027 0.000 0.724 773 K HN 0.117 nan 8.250 nan 0.000 0.440 774 G N 1.495 110.310 108.800 0.025 0.000 2.517 774 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.222 774 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.222 774 G C 1.468 176.362 174.900 -0.009 0.000 1.109 774 G CA 1.209 46.313 45.100 0.007 0.000 0.746 774 G HN 0.348 nan 8.290 nan 0.000 0.576 775 I N 0.998 121.585 120.570 0.028 0.000 2.226 775 I HA -0.143 4.026 4.170 -0.003 0.000 0.245 775 I C 2.094 178.161 176.117 -0.083 0.000 1.100 775 I CA 1.419 62.728 61.300 0.014 0.000 1.374 775 I CB -0.413 37.709 38.000 0.203 0.000 1.057 775 I HN 0.148 nan 8.210 nan 0.000 0.413 776 D N 1.001 121.443 120.400 0.070 0.000 2.178 776 D HA -0.155 4.483 4.640 -0.003 0.000 0.202 776 D C 1.584 177.847 176.300 -0.063 0.000 0.974 776 D CA 1.157 55.233 54.000 0.127 0.000 0.841 776 D CB -0.217 40.771 40.800 0.313 0.000 0.953 776 D HN 0.416 nan 8.370 nan 0.000 0.478 777 D N 0.848 121.214 120.400 -0.057 0.000 2.178 777 D HA -0.047 4.591 4.640 -0.003 0.000 0.202 777 D C 2.373 178.585 176.300 -0.146 0.000 0.974 777 D CA 0.348 54.303 54.000 -0.076 0.000 0.841 777 D CB 0.153 40.927 40.800 -0.043 0.000 0.953 777 D HN 0.305 nan 8.370 nan 0.000 0.478 778 I N 0.742 121.197 120.570 -0.191 0.000 2.133 778 I HA -0.240 3.928 4.170 -0.003 0.000 0.238 778 I C 2.448 178.357 176.117 -0.348 0.000 1.074 778 I CA 0.761 61.926 61.300 -0.224 0.000 1.342 778 I CB -0.217 37.657 38.000 -0.210 0.000 1.053 778 I HN -0.067 nan 8.210 nan 0.000 0.404 779 M N 0.316 119.573 119.600 -0.572 0.000 2.067 779 M HA -0.171 4.307 4.480 -0.003 0.000 0.260 779 M C 2.516 178.404 176.300 -0.687 0.000 1.069 779 M CA 1.416 56.206 55.300 -0.851 0.000 1.117 779 M CB -1.567 29.973 32.600 -1.768 0.000 1.334 779 M HN 0.227 nan 8.290 nan 0.000 0.407 780 V N 1.143 120.780 119.914 -0.462 0.000 2.251 780 V HA -0.404 3.714 4.120 -0.003 0.000 0.259 780 V C 2.624 178.581 176.094 -0.228 0.000 1.078 780 V CA 3.462 65.660 62.300 -0.171 0.000 1.072 780 V CB -0.837 30.971 31.823 -0.024 0.000 0.681 780 V HN 0.732 nan 8.190 nan 0.000 0.454 781 S N -1.017 114.541 115.700 -0.237 0.000 2.406 781 S HA -0.061 4.407 4.470 -0.003 0.000 0.228 781 S C 1.919 176.347 174.600 -0.287 0.000 1.020 781 S CA 1.648 59.725 58.200 -0.205 0.000 0.965 781 S CB -0.568 62.546 63.200 -0.143 0.000 0.798 781 S HN 0.596 nan 8.310 nan 0.000 0.488 782 L N 1.266 122.215 121.223 -0.457 0.000 2.046 782 L HA -0.047 4.291 4.340 -0.003 0.000 0.208 782 L C 3.169 179.535 176.870 -0.839 0.000 1.077 782 L CA 1.310 55.769 54.840 -0.634 0.000 0.747 782 L CB -0.740 40.792 42.059 -0.879 0.000 0.896 782 L HN 0.487 nan 8.230 nan 0.000 0.432 783 A N -0.283 121.890 122.820 -1.078 0.000 1.873 783 A HA -0.132 4.186 4.320 -0.003 0.000 0.215 783 A C 2.506 179.960 177.584 -0.216 0.000 1.186 783 A CA 1.561 53.132 52.037 -0.777 0.000 0.616 783 A CB -0.755 17.874 19.000 -0.618 0.000 0.823 783 A HN 0.389 nan 8.150 nan 0.000 0.442 784 A N -0.200 122.502 122.820 -0.197 0.000 1.933 784 A HA -0.178 4.141 4.320 -0.003 0.000 0.218 784 A C 2.063 179.612 177.584 -0.059 0.000 1.175 784 A CA 1.965 53.947 52.037 -0.091 0.000 0.628 784 A CB -0.463 18.486 19.000 -0.085 0.000 0.814 784 A HN 0.521 nan 8.150 nan 0.000 0.444 785 K N -0.500 119.851 120.400 -0.081 0.000 2.160 785 K HA -0.165 4.154 4.320 -0.003 0.000 0.206 785 K C 0.350 176.969 176.600 0.032 0.000 1.047 785 K CA 1.601 57.872 56.287 -0.025 0.000 0.930 785 K CB -0.123 32.359 32.500 -0.030 0.000 0.720 785 K HN 0.401 nan 8.250 nan 0.000 0.450 786 D N -1.096 119.347 120.400 0.071 0.000 2.342 786 D HA 0.126 4.765 4.640 -0.003 0.000 0.221 786 D C 0.198 176.542 176.300 0.073 0.000 1.101 786 D CA 0.369 54.444 54.000 0.125 0.000 0.837 786 D CB 0.822 41.795 40.800 0.288 0.000 0.938 786 D HN 0.267 nan 8.370 nan 0.000 0.508 787 G N 1.144 109.964 108.800 0.032 0.000 2.246 787 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.273 787 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.273 787 G C 0.075 174.985 174.900 0.017 0.000 1.055 787 G CA -0.083 45.027 45.100 0.017 0.000 0.851 787 G HN 0.386 nan 8.290 nan 0.000 0.500 788 I N -0.124 120.454 120.570 0.015 0.000 2.498 788 I HA 0.302 4.471 4.170 -0.003 0.000 0.290 788 I C -0.673 175.444 176.117 -0.001 0.000 1.032 788 I CA -1.007 60.300 61.300 0.011 0.000 1.073 788 I CB 2.010 40.039 38.000 0.048 0.000 1.251 788 I HN 0.091 nan 8.210 nan 0.000 0.426 789 D N 5.645 126.056 120.400 0.018 0.000 2.339 789 D HA 0.013 4.651 4.640 -0.003 0.000 0.241 789 D C 0.846 177.189 176.300 0.071 0.000 1.183 789 D CA -0.242 53.772 54.000 0.023 0.000 0.859 789 D CB 0.973 41.771 40.800 -0.004 0.000 1.067 789 D HN 0.583 nan 8.370 nan 0.000 0.484 790 W N 5.470 126.717 121.300 -0.088 0.000 2.318 790 W HA -0.250 4.408 4.660 -0.003 0.000 0.313 790 W C 0.733 177.230 176.519 -0.037 0.000 1.221 790 W CA 0.572 57.882 57.345 -0.059 0.000 1.266 790 W CB 0.032 29.399 29.460 -0.155 0.000 1.150 790 W HN 0.403 nan 8.180 nan 0.000 0.496 791 I N 1.300 121.637 120.570 -0.389 0.000 2.286 791 I HA -0.251 3.917 4.170 -0.003 0.000 0.248 791 I C 2.268 178.135 176.117 -0.417 0.000 1.115 791 I CA 1.938 62.932 61.300 -0.511 0.000 1.392 791 I CB -1.738 36.113 38.000 -0.247 0.000 1.065 791 I HN 0.059 nan 8.210 nan 0.000 0.418 792 E N 0.463 120.524 120.200 -0.232 0.000 2.158 792 E HA -0.232 4.116 4.350 -0.003 0.000 0.191 792 E C 2.189 178.705 176.600 -0.141 0.000 0.982 792 E CA 1.007 57.314 56.400 -0.155 0.000 0.823 792 E CB -0.406 29.256 29.700 -0.063 0.000 0.766 792 E HN 0.412 nan 8.360 nan 0.000 0.468 793 Y N 1.361 121.480 120.300 -0.301 0.000 2.133 793 Y HA -0.050 4.499 4.550 -0.003 0.000 0.287 793 Y C 2.146 177.766 175.900 -0.467 0.000 1.134 793 Y CA 2.029 59.980 58.100 -0.249 0.000 1.133 793 Y CB -0.368 38.065 38.460 -0.045 0.000 0.987 793 Y HN 0.006 nan 8.280 nan 0.000 0.502 794 K N 0.162 119.980 120.400 -0.970 0.000 2.063 794 K HA -0.250 4.069 4.320 -0.003 0.000 0.208 794 K C 2.493 178.653 176.600 -0.733 0.000 1.048 794 K CA 1.537 57.088 56.287 -1.226 0.000 0.928 794 K CB -0.250 31.213 32.500 -1.729 0.000 0.713 794 K HN 0.180 nan 8.250 nan 0.000 0.442 795 R N 0.656 120.840 120.500 -0.528 0.000 2.096 795 R HA -0.121 4.218 4.340 -0.003 0.000 0.235 795 R C 2.021 178.172 176.300 -0.249 0.000 1.127 795 R CA 2.173 58.080 56.100 -0.323 0.000 0.968 795 R CB -0.619 29.537 30.300 -0.239 0.000 0.861 795 R HN 0.434 nan 8.270 nan 0.000 0.440 796 T N -1.209 113.188 114.554 -0.262 0.000 2.904 796 T HA -0.002 4.346 4.350 -0.003 0.000 0.267 796 T C 2.227 176.788 174.700 -0.232 0.000 1.059 796 T CA 0.717 62.699 62.100 -0.197 0.000 1.137 796 T CB -0.235 68.547 68.868 -0.143 0.000 0.879 796 T HN 0.180 nan 8.240 nan 0.000 0.467 797 L N 0.332 121.345 121.223 -0.350 0.000 2.027 797 L HA 0.003 4.342 4.340 -0.003 0.000 0.206 797 L C 3.035 179.834 176.870 -0.118 0.000 1.074 797 L CA 1.470 56.143 54.840 -0.279 0.000 0.745 797 L CB -0.463 41.407 42.059 -0.315 0.000 0.898 797 L HN 0.239 nan 8.230 nan 0.000 0.433 798 K N 0.414 120.750 120.400 -0.105 0.000 2.032 798 K HA -0.206 4.112 4.320 -0.003 0.000 0.209 798 K C 2.126 178.713 176.600 -0.021 0.000 1.048 798 K CA 1.529 57.816 56.287 0.000 0.000 0.927 798 K CB -0.074 32.406 32.500 -0.032 0.000 0.712 798 K HN 0.250 nan 8.250 nan 0.000 0.441 799 K N 0.102 120.464 120.400 -0.063 0.000 2.148 799 K HA -0.057 4.261 4.320 -0.003 0.000 0.204 799 K C 1.758 178.337 176.600 -0.034 0.000 1.050 799 K CA 1.073 57.334 56.287 -0.044 0.000 0.942 799 K CB 0.037 32.503 32.500 -0.057 0.000 0.724 799 K HN 0.101 nan 8.250 nan 0.000 0.446 800 A N 0.992 123.775 122.820 -0.061 0.000 2.259 800 A HA -0.016 4.302 4.320 -0.003 0.000 0.208 800 A C -0.096 177.467 177.584 -0.035 0.000 1.201 800 A CA 0.279 52.280 52.037 -0.059 0.000 0.824 800 A CB -0.317 18.616 19.000 -0.112 0.000 0.838 800 A HN 0.385 nan 8.150 nan 0.000 0.485 801 E N -1.797 118.405 120.200 0.003 0.000 2.868 801 E HA -0.245 4.103 4.350 -0.003 0.000 0.278 801 E C 0.223 176.854 176.600 0.052 0.000 1.009 801 E CA 0.986 57.430 56.400 0.073 0.000 0.856 801 E CB -1.584 28.213 29.700 0.162 0.000 1.428 801 E HN 0.857 nan 8.360 nan 0.000 0.423 802 Q N -0.527 119.216 119.800 -0.095 0.000 2.155 802 Q HA 0.135 4.473 4.340 -0.003 0.000 0.220 802 Q C -0.364 175.616 176.000 -0.033 0.000 0.819 802 Q CA -0.118 55.539 55.803 -0.243 0.000 1.032 802 Q CB 0.849 29.283 28.738 -0.507 0.000 1.151 802 Q HN 0.338 nan 8.270 nan 0.000 0.487 803 W N 1.855 123.047 121.300 -0.179 0.000 2.642 803 W HA 0.347 5.006 4.660 -0.002 0.000 0.304 803 W C -1.941 174.509 176.519 -0.114 0.000 1.023 803 W CA -0.418 56.849 57.345 -0.131 0.000 1.290 803 W CB 0.795 30.190 29.460 -0.109 0.000 1.190 803 W HN -0.045 nan 8.180 nan 0.000 0.374 804 N N 4.522 123.021 118.700 -0.334 0.000 2.417 804 N HA 0.462 5.201 4.740 -0.003 0.000 0.274 804 N C -0.978 174.483 175.510 -0.082 0.000 0.987 804 N CA -0.312 52.642 53.050 -0.161 0.000 0.912 804 N CB 2.824 41.181 38.487 -0.216 0.000 1.177 804 N HN 0.015 nan 8.380 nan 0.000 0.490 805 V N 1.213 121.144 119.914 0.028 0.000 2.656 805 V HA 0.438 4.556 4.120 -0.003 0.000 0.307 805 V C -0.070 176.068 176.094 0.073 0.000 1.051 805 V CA -0.679 61.654 62.300 0.055 0.000 0.893 805 V CB 2.407 34.286 31.823 0.094 0.000 0.999 805 V HN 0.620 nan 8.190 nan 0.000 0.426 806 E N 2.498 122.735 120.200 0.062 0.000 2.768 806 E HA 0.490 4.838 4.350 -0.003 0.000 0.290 806 E C -1.294 175.320 176.600 0.023 0.000 1.100 806 E CA -0.186 56.236 56.400 0.037 0.000 0.768 806 E CB 1.973 31.685 29.700 0.021 0.000 1.501 806 E HN 0.700 nan 8.360 nan 0.000 0.384 807 V N -0.001 119.930 119.914 0.028 0.000 2.864 807 V HA 0.953 5.072 4.120 -0.003 0.000 0.314 807 V C -0.181 175.919 176.094 0.010 0.000 1.073 807 V CA -0.447 61.867 62.300 0.024 0.000 0.956 807 V CB 1.755 33.601 31.823 0.039 0.000 1.023 807 V HN 0.511 nan 8.190 nan 0.000 0.435 808 S N 0.000 115.701 115.700 0.002 0.000 2.498 808 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 808 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 808 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 808 S HN 0.000 nan 8.310 nan 0.000 0.517