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 1rvx_1_J 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 3.960 3.960 0.000 0.000 0.244 501 G C 0.000 174.892 174.900 -0.013 0.000 0.946 501 G CA 0.000 45.103 45.100 0.005 0.000 0.502 502 L N 0.908 122.116 121.223 -0.025 0.000 2.131 502 L HA 0.221 4.561 4.340 0.000 0.000 0.210 502 L C 1.933 178.541 176.870 -0.437 0.000 1.092 502 L CA 1.711 56.405 54.840 -0.243 0.000 0.759 502 L CB -0.550 41.309 42.059 -0.335 0.000 0.903 502 L HN 0.585 nan 8.230 nan 0.000 0.435 503 F N -1.150 118.788 119.950 -0.019 0.000 2.664 503 F HA 0.372 4.899 4.527 0.000 0.000 0.303 503 F C 1.837 177.643 175.800 0.010 0.000 1.092 503 F CA 0.313 58.309 58.000 -0.005 0.000 1.305 503 F CB -0.422 38.566 39.000 -0.019 0.000 1.054 503 F HN 0.086 nan 8.300 nan 0.000 0.565 504 G N 0.520 109.376 108.800 0.093 0.000 2.180 504 G HA2 -0.348 3.612 3.960 0.000 0.000 0.263 504 G HA3 -0.348 3.612 3.960 0.000 0.000 0.263 504 G C 1.155 176.057 174.900 0.003 0.000 0.989 504 G CA 0.601 45.743 45.100 0.069 0.000 0.692 504 G HN 0.574 nan 8.290 nan 0.000 0.526 505 A N -0.274 122.468 122.820 -0.129 0.000 1.922 505 A HA 0.633 4.954 4.320 0.000 0.000 0.216 505 A C 1.267 178.543 177.584 -0.512 0.000 1.370 505 A CA 0.759 52.456 52.037 -0.567 0.000 0.627 505 A CB -0.030 18.707 19.000 -0.439 0.000 1.060 505 A HN 0.730 nan 8.150 nan 0.000 0.487 506 I N 0.324 120.706 120.570 -0.314 0.000 2.668 506 I HA 0.190 4.360 4.170 0.000 0.000 0.285 506 I C 1.314 177.315 176.117 -0.194 0.000 1.168 506 I CA 0.715 61.862 61.300 -0.256 0.000 1.424 506 I CB 0.511 38.404 38.000 -0.178 0.000 1.377 506 I HN 0.657 nan 8.210 nan 0.000 0.560 507 A N 4.312 127.017 122.820 -0.192 0.000 2.826 507 A HA -0.178 4.142 4.320 0.000 0.000 0.274 507 A C 0.928 178.438 177.584 -0.124 0.000 1.443 507 A CA 1.151 53.108 52.037 -0.132 0.000 0.833 507 A CB -2.121 16.824 19.000 -0.092 0.000 1.023 507 A HN 1.030 nan 8.150 nan 0.000 0.600 508 G N -1.197 107.491 108.800 -0.186 0.000 3.267 508 G HA2 0.496 4.456 3.960 0.000 0.000 0.200 508 G HA3 0.496 4.456 3.960 0.000 0.000 0.200 508 G C 0.656 175.482 174.900 -0.122 0.000 1.603 508 G CA 0.213 45.232 45.100 -0.134 0.000 0.753 508 G HN 1.152 nan 8.290 nan 0.000 0.755 509 F N 0.160 120.031 119.950 -0.132 0.000 2.699 509 F HA 0.465 4.992 4.527 0.000 0.000 0.298 509 F C 0.665 176.358 175.800 -0.179 0.000 1.154 509 F CA -0.138 57.767 58.000 -0.157 0.000 1.457 509 F CB -0.109 38.772 39.000 -0.199 0.000 1.106 509 F HN -0.113 nan 8.300 nan 0.000 0.585 510 I N 1.647 121.849 120.570 -0.614 0.000 2.620 510 I HA 0.142 4.312 4.170 0.000 0.000 0.280 510 I C 0.676 176.611 176.117 -0.303 0.000 1.143 510 I CA -0.295 60.719 61.300 -0.476 0.000 1.163 510 I CB 0.578 38.158 38.000 -0.701 0.000 1.461 510 I HN 0.134 nan 8.210 nan 0.000 0.530 511 E N 3.054 123.157 120.200 -0.163 0.000 2.197 511 E HA -0.181 4.169 4.350 0.000 0.000 0.205 511 E C 1.141 177.679 176.600 -0.103 0.000 1.029 511 E CA 1.179 57.516 56.400 -0.105 0.000 0.828 511 E CB 0.110 29.784 29.700 -0.044 0.000 0.737 511 E HN 0.748 nan 8.360 nan 0.000 0.464 512 G N -0.932 107.803 108.800 -0.109 0.000 2.727 512 G HA2 0.545 4.505 3.960 0.000 0.000 0.289 512 G HA3 0.545 4.505 3.960 0.000 0.000 0.289 512 G C -0.820 173.978 174.900 -0.171 0.000 1.418 512 G CA -0.357 44.686 45.100 -0.094 0.000 0.818 512 G HN 0.183 nan 8.290 nan 0.000 0.486 513 G N -1.543 107.188 108.800 -0.114 0.000 2.462 513 G HA2 0.518 4.479 3.960 0.000 0.000 0.319 513 G HA3 0.518 4.479 3.960 0.000 0.000 0.319 513 G C -1.126 173.810 174.900 0.060 0.000 1.171 513 G CA -0.585 44.422 45.100 -0.155 0.000 0.920 513 G HN 0.390 nan 8.290 nan 0.000 0.499 514 W N 1.455 122.769 121.300 0.024 0.000 2.278 514 W HA 0.330 4.990 4.660 0.000 0.000 0.317 514 W C 1.236 177.682 176.519 -0.122 0.000 1.030 514 W CA -1.086 56.251 57.345 -0.012 0.000 1.334 514 W CB 0.476 29.962 29.460 0.043 0.000 1.215 514 W HN 0.696 nan 8.180 nan 0.000 0.405 515 T N -1.494 113.118 114.554 0.097 0.000 3.072 515 T HA -0.057 4.293 4.350 0.000 0.000 0.266 515 T C 1.857 176.484 174.700 -0.123 0.000 1.127 515 T CA 1.294 63.394 62.100 -0.000 0.000 1.107 515 T CB 0.065 68.940 68.868 0.011 0.000 0.910 515 T HN 0.420 nan 8.240 nan 0.000 0.513 516 G N 0.771 109.376 108.800 -0.325 0.000 2.484 516 G HA2 0.158 4.118 3.960 0.000 0.000 0.218 516 G HA3 0.158 4.118 3.960 0.000 0.000 0.218 516 G C 0.693 175.154 174.900 -0.732 0.000 1.130 516 G CA -0.219 44.448 45.100 -0.721 0.000 0.784 516 G HN 0.434 nan 8.290 nan 0.000 0.543 517 M N 1.482 120.807 119.600 -0.458 0.000 2.143 517 M HA 0.318 4.798 4.480 0.000 0.000 0.348 517 M C 0.450 176.722 176.300 -0.046 0.000 1.375 517 M CA 0.281 55.517 55.300 -0.106 0.000 1.124 517 M CB 0.977 33.690 32.600 0.188 0.000 1.669 517 M HN 0.348 nan 8.290 nan 0.000 0.469 518 I N -1.151 119.398 120.570 -0.034 0.000 3.817 518 I HA 0.272 4.442 4.170 0.000 0.000 0.322 518 I C -0.257 175.836 176.117 -0.039 0.000 1.512 518 I CA -0.266 61.012 61.300 -0.036 0.000 1.066 518 I CB 0.403 38.377 38.000 -0.043 0.000 1.336 518 I HN 0.408 nan 8.210 nan 0.000 0.539 519 D N 1.639 122.026 120.400 -0.022 0.000 2.441 519 D HA 0.396 5.036 4.640 0.000 0.000 0.210 519 D C 0.950 177.199 176.300 -0.086 0.000 1.102 519 D CA 0.527 54.505 54.000 -0.037 0.000 0.840 519 D CB 2.038 42.844 40.800 0.011 0.000 0.990 519 D HN 0.555 nan 8.370 nan 0.000 0.505 520 G N -0.545 108.195 108.800 -0.101 0.000 2.428 520 G HA2 0.132 4.092 3.960 0.000 0.000 0.304 520 G HA3 0.132 4.092 3.960 0.000 0.000 0.304 520 G C -0.923 173.883 174.900 -0.157 0.000 1.303 520 G CA -0.657 44.316 45.100 -0.212 0.000 0.825 520 G HN -0.107 nan 8.290 nan 0.000 0.484 521 W N -0.303 120.781 121.300 -0.360 0.000 2.576 521 W HA 0.315 4.975 4.660 0.000 0.000 0.275 521 W C 0.205 176.503 176.519 -0.368 0.000 1.241 521 W CA 0.357 57.393 57.345 -0.515 0.000 1.328 521 W CB -0.282 28.618 29.460 -0.933 0.000 1.092 521 W HN 0.349 nan 8.180 nan 0.000 0.586 522 Y N -0.527 119.870 120.300 0.163 0.000 2.446 522 Y HA 0.690 5.240 4.550 0.000 0.000 0.345 522 Y C 0.733 176.652 175.900 0.032 0.000 0.984 522 Y CA -0.810 57.305 58.100 0.024 0.000 1.058 522 Y CB 1.728 40.178 38.460 -0.017 0.000 1.220 522 Y HN -0.187 nan 8.280 nan 0.000 0.455 523 G N 0.790 109.681 108.800 0.152 0.000 2.753 523 G HA2 0.591 4.551 3.960 0.000 0.000 0.303 523 G HA3 0.591 4.551 3.960 0.000 0.000 0.303 523 G C -2.390 172.579 174.900 0.115 0.000 1.242 523 G CA -0.801 44.411 45.100 0.188 0.000 0.810 523 G HN 0.401 nan 8.290 nan 0.000 0.515 524 Y N -0.522 120.090 120.300 0.520 0.000 2.512 524 Y HA 0.596 5.146 4.550 0.000 0.000 0.348 524 Y C -0.356 175.759 175.900 0.359 0.000 0.990 524 Y CA -1.093 57.312 58.100 0.508 0.000 1.033 524 Y CB 2.147 40.787 38.460 0.301 0.000 1.259 524 Y HN 0.580 nan 8.280 nan 0.000 0.461 525 H N 2.082 121.304 119.070 0.254 0.000 2.476 525 H HA 0.268 4.824 4.556 0.000 0.000 0.328 525 H C -1.451 173.846 175.328 -0.052 0.000 1.073 525 H CA -0.659 55.187 56.048 -0.337 0.000 1.229 525 H CB 0.905 30.163 29.762 -0.840 0.000 1.432 525 H HN 0.870 nan 8.280 nan 0.000 0.477 526 H N 3.998 122.941 119.070 -0.212 0.000 2.519 526 H HA 0.300 4.856 4.556 0.000 0.000 0.316 526 H C -0.856 174.485 175.328 0.021 0.000 1.065 526 H CA -0.333 55.696 56.048 -0.031 0.000 1.264 526 H CB 0.625 30.322 29.762 -0.107 0.000 1.413 526 H HN 0.574 nan 8.280 nan 0.000 0.465 527 Q N 4.762 124.363 119.800 -0.331 0.000 2.414 527 Q HA 0.270 4.610 4.340 0.000 0.000 0.256 527 Q C -1.397 174.388 176.000 -0.358 0.000 0.974 527 Q CA -0.748 54.888 55.803 -0.279 0.000 0.723 527 Q CB 0.859 29.555 28.738 -0.070 0.000 1.281 527 Q HN 0.770 nan 8.270 nan 0.000 0.470 528 N N 0.514 118.950 118.700 -0.439 0.000 3.157 528 N HA 0.183 4.923 4.740 0.000 0.000 0.291 528 N C 0.227 175.666 175.510 -0.118 0.000 1.515 528 N CA -0.380 52.519 53.050 -0.251 0.000 0.807 528 N CB 1.289 39.623 38.487 -0.254 0.000 1.672 528 N HN 0.369 nan 8.380 nan 0.000 0.592 529 E N -0.204 119.962 120.200 -0.056 0.000 2.118 529 E HA -0.219 4.131 4.350 0.000 0.000 0.195 529 E C 0.897 177.490 176.600 -0.011 0.000 0.992 529 E CA 1.455 57.842 56.400 -0.023 0.000 0.804 529 E CB 0.053 29.750 29.700 -0.005 0.000 0.741 529 E HN 0.522 nan 8.360 nan 0.000 0.458 530 Q N -0.561 119.243 119.800 0.007 0.000 2.297 530 Q HA 0.073 4.413 4.340 0.000 0.000 0.204 530 Q C 0.802 176.820 176.000 0.029 0.000 0.962 530 Q CA 0.686 56.508 55.803 0.032 0.000 0.879 530 Q CB 0.627 29.407 28.738 0.069 0.000 0.947 530 Q HN 0.213 nan 8.270 nan 0.000 0.462 531 G N -0.629 108.170 108.800 -0.003 0.000 2.369 531 G HA2 0.027 3.987 3.960 0.000 0.000 0.307 531 G HA3 0.027 3.987 3.960 0.000 0.000 0.307 531 G C -0.907 173.948 174.900 -0.076 0.000 1.327 531 G CA -0.601 44.490 45.100 -0.016 0.000 0.963 531 G HN 0.036 nan 8.290 nan 0.000 0.590 532 S N -1.404 114.262 115.700 -0.056 0.000 2.495 532 S HA 0.955 5.425 4.470 0.000 0.000 0.273 532 S C 0.654 175.219 174.600 -0.059 0.000 1.156 532 S CA 0.798 58.930 58.200 -0.112 0.000 1.032 532 S CB 0.990 64.132 63.200 -0.096 0.000 1.160 532 S HN 2.519 nan 8.310 nan 0.000 0.489 533 G N -0.642 107.966 108.800 -0.320 0.000 2.375 533 G HA2 0.220 4.180 3.960 0.000 0.000 0.663 533 G HA3 0.220 4.180 3.960 0.000 0.000 0.663 533 G C -1.954 172.635 174.900 -0.519 0.000 1.391 533 G CA -1.018 43.922 45.100 -0.268 0.000 0.949 533 G HN 0.397 nan 8.290 nan 0.000 0.646 534 Y N -0.311 119.852 120.300 -0.229 0.000 2.568 534 Y HA 0.825 5.375 4.550 0.000 0.000 0.327 534 Y C 0.761 176.659 175.900 -0.003 0.000 1.163 534 Y CA 0.055 58.057 58.100 -0.162 0.000 1.219 534 Y CB 2.465 40.851 38.460 -0.124 0.000 1.308 534 Y HN 1.418 nan 8.280 nan 0.000 0.503 535 A N 0.710 123.706 122.820 0.294 0.000 2.500 535 A HA 0.714 5.034 4.320 0.000 0.000 0.291 535 A C -1.306 176.488 177.584 0.350 0.000 1.048 535 A CA -0.447 51.736 52.037 0.243 0.000 0.791 535 A CB 0.127 19.219 19.000 0.152 0.000 1.309 535 A HN 0.927 nan 8.150 nan 0.000 0.397 536 A N 1.658 124.624 122.820 0.244 0.000 2.371 536 A HA 0.551 4.871 4.320 0.000 0.000 0.257 536 A C 0.078 177.816 177.584 0.256 0.000 1.089 536 A CA -0.085 52.086 52.037 0.224 0.000 0.794 536 A CB 0.282 19.343 19.000 0.100 0.000 1.029 536 A HN 0.763 nan 8.150 nan 0.000 0.488 537 D N 2.264 122.828 120.400 0.273 0.000 2.441 537 D HA 0.074 4.714 4.640 0.000 0.000 0.221 537 D C 0.583 176.989 176.300 0.176 0.000 1.156 537 D CA -0.341 53.846 54.000 0.312 0.000 0.896 537 D CB 0.621 41.619 40.800 0.330 0.000 1.028 537 D HN 0.471 nan 8.370 nan 0.000 0.509 538 Q N 2.917 122.791 119.800 0.124 0.000 2.112 538 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 538 Q C 1.660 177.707 176.000 0.078 0.000 0.987 538 Q CA 1.354 57.196 55.803 0.065 0.000 0.858 538 Q CB -0.224 28.540 28.738 0.044 0.000 0.905 538 Q HN 0.442 nan 8.270 nan 0.000 0.420 539 K N 0.680 121.144 120.400 0.106 0.000 2.000 539 K HA -0.133 4.187 4.320 0.000 0.000 0.218 539 K C 2.257 178.936 176.600 0.131 0.000 1.053 539 K CA 2.135 58.485 56.287 0.106 0.000 0.946 539 K CB -0.466 32.101 32.500 0.113 0.000 0.723 539 K HN 0.074 nan 8.250 nan 0.000 0.446 540 S N -0.459 115.348 115.700 0.178 0.000 2.356 540 S HA -0.120 4.350 4.470 0.000 0.000 0.223 540 S C 1.997 176.781 174.600 0.306 0.000 1.032 540 S CA 1.747 60.105 58.200 0.263 0.000 1.005 540 S CB -0.615 62.796 63.200 0.350 0.000 0.867 540 S HN 0.500 nan 8.310 nan 0.000 0.449 541 T N 1.741 116.394 114.554 0.165 0.000 2.684 541 T HA -0.165 4.185 4.350 0.000 0.000 0.267 541 T C 1.984 176.687 174.700 0.005 0.000 1.036 541 T CA 1.639 63.713 62.100 -0.044 0.000 1.148 541 T CB -0.382 68.381 68.868 -0.175 0.000 0.863 541 T HN 0.245 nan 8.240 nan 0.000 0.436 542 Q N 1.431 121.244 119.800 0.023 0.000 2.084 542 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 542 Q C 2.181 178.242 176.000 0.102 0.000 0.978 542 Q CA 1.440 57.258 55.803 0.024 0.000 0.844 542 Q CB -0.498 28.253 28.738 0.022 0.000 0.898 542 Q HN 0.397 nan 8.270 nan 0.000 0.426 543 N N -0.237 118.552 118.700 0.149 0.000 2.120 543 N HA -0.132 4.608 4.740 0.000 0.000 0.188 543 N C 1.486 177.178 175.510 0.303 0.000 1.024 543 N CA 1.381 54.546 53.050 0.192 0.000 0.852 543 N CB -0.334 38.261 38.487 0.181 0.000 1.003 543 N HN 0.380 nan 8.380 nan 0.000 0.424 544 A N 1.511 124.558 122.820 0.378 0.000 1.877 544 A HA -0.074 4.246 4.320 0.000 0.000 0.216 544 A C 2.343 180.302 177.584 0.624 0.000 1.186 544 A CA 0.896 53.282 52.037 0.581 0.000 0.620 544 A CB -0.666 18.736 19.000 0.670 0.000 0.822 544 A HN 0.194 nan 8.150 nan 0.000 0.443 545 I N 0.211 121.040 120.570 0.431 0.000 2.208 545 I HA -0.294 3.876 4.170 0.000 0.000 0.245 545 I C 2.125 178.363 176.117 0.202 0.000 1.097 545 I CA 1.325 62.781 61.300 0.260 0.000 1.363 545 I CB -0.530 37.445 38.000 -0.042 0.000 1.051 545 I HN 0.328 nan 8.210 nan 0.000 0.413 546 N N 1.186 119.982 118.700 0.159 0.000 2.120 546 N HA -0.129 4.611 4.740 0.000 0.000 0.188 546 N C 1.902 177.474 175.510 0.103 0.000 1.024 546 N CA 1.704 54.819 53.050 0.109 0.000 0.852 546 N CB -0.821 37.721 38.487 0.090 0.000 1.003 546 N HN 0.435 nan 8.380 nan 0.000 0.424 547 G N 1.787 110.670 108.800 0.140 0.000 2.404 547 G HA2 -0.138 3.822 3.960 0.000 0.000 0.215 547 G HA3 -0.138 3.822 3.960 0.000 0.000 0.215 547 G C 1.445 176.330 174.900 -0.024 0.000 1.174 547 G CA 0.305 45.415 45.100 0.016 0.000 0.780 547 G HN 0.155 nan 8.290 nan 0.000 0.537 548 I N 1.582 122.212 120.570 0.099 0.000 2.394 548 I HA -0.091 4.079 4.170 0.000 0.000 0.251 548 I C 2.828 178.999 176.117 0.090 0.000 1.136 548 I CA 1.279 62.636 61.300 0.095 0.000 1.425 548 I CB -1.518 36.639 38.000 0.262 0.000 1.079 548 I HN 0.099 nan 8.210 nan 0.000 0.425 549 T N 0.750 115.370 114.554 0.109 0.000 2.777 549 T HA -0.171 4.179 4.350 0.000 0.000 0.266 549 T C 1.766 176.487 174.700 0.036 0.000 1.040 549 T CA 1.765 63.910 62.100 0.074 0.000 1.141 549 T CB -0.347 68.561 68.868 0.066 0.000 0.868 549 T HN 0.287 nan 8.240 nan 0.000 0.444 550 N N 0.918 119.631 118.700 0.022 0.000 2.188 550 N HA -0.063 4.677 4.740 0.000 0.000 0.184 550 N C 1.773 177.275 175.510 -0.013 0.000 1.018 550 N CA 1.096 54.147 53.050 0.001 0.000 0.858 550 N CB -0.075 38.407 38.487 -0.008 0.000 0.989 550 N HN 0.334 nan 8.380 nan 0.000 0.426 551 K N 0.005 120.387 120.400 -0.029 0.000 2.002 551 K HA -0.092 4.228 4.320 0.000 0.000 0.209 551 K C 1.671 178.262 176.600 -0.015 0.000 1.048 551 K CA 1.448 57.710 56.287 -0.042 0.000 0.930 551 K CB -0.259 32.196 32.500 -0.076 0.000 0.714 551 K HN 0.021 nan 8.250 nan 0.000 0.438 552 V N 2.312 122.228 119.914 0.003 0.000 2.332 552 V HA -0.253 3.867 4.120 0.000 0.000 0.248 552 V C 2.007 178.105 176.094 0.007 0.000 1.055 552 V CA 1.964 64.271 62.300 0.012 0.000 1.038 552 V CB -0.705 31.137 31.823 0.030 0.000 0.651 552 V HN 0.414 nan 8.190 nan 0.000 0.450 553 N N 0.096 118.800 118.700 0.007 0.000 2.244 553 N HA -0.105 4.635 4.740 0.000 0.000 0.183 553 N C 2.092 177.601 175.510 -0.001 0.000 1.016 553 N CA 1.606 54.658 53.050 0.003 0.000 0.866 553 N CB -0.314 38.176 38.487 0.005 0.000 0.980 553 N HN 0.409 nan 8.380 nan 0.000 0.430 554 S N 0.055 115.754 115.700 -0.002 0.000 2.368 554 S HA -0.024 4.446 4.470 0.000 0.000 0.224 554 S C 2.197 176.799 174.600 0.004 0.000 1.029 554 S CA 0.561 58.760 58.200 -0.001 0.000 0.988 554 S CB -0.153 63.043 63.200 -0.006 0.000 0.838 554 S HN 0.077 nan 8.310 nan 0.000 0.462 555 V N 2.113 122.029 119.914 0.003 0.000 2.343 555 V HA -0.141 3.979 4.120 0.000 0.000 0.247 555 V C 2.026 178.122 176.094 0.002 0.000 1.051 555 V CA 1.458 63.763 62.300 0.009 0.000 1.036 555 V CB -0.622 31.205 31.823 0.007 0.000 0.654 555 V HN 0.454 nan 8.190 nan 0.000 0.451 556 I N -0.292 120.274 120.570 -0.006 0.000 2.252 556 I HA -0.214 3.956 4.170 0.000 0.000 0.245 556 I C 2.521 178.623 176.117 -0.026 0.000 1.102 556 I CA 1.497 62.785 61.300 -0.020 0.000 1.385 556 I CB -0.381 37.608 38.000 -0.018 0.000 1.064 556 I HN 0.349 nan 8.210 nan 0.000 0.414 557 E N 0.843 121.035 120.200 -0.014 0.000 2.077 557 E HA -0.209 4.141 4.350 0.000 0.000 0.193 557 E C 2.033 178.628 176.600 -0.009 0.000 0.989 557 E CA 0.958 57.351 56.400 -0.012 0.000 0.800 557 E CB 0.091 29.790 29.700 -0.002 0.000 0.746 557 E HN 0.247 nan 8.360 nan 0.000 0.452 558 K N -0.117 120.286 120.400 0.004 0.000 2.283 558 K HA -0.033 4.287 4.320 0.000 0.000 0.202 558 K C 0.685 177.284 176.600 -0.001 0.000 1.048 558 K CA 0.616 56.917 56.287 0.024 0.000 0.948 558 K CB 0.117 32.650 32.500 0.055 0.000 0.742 558 K HN 0.161 nan 8.250 nan 0.000 0.458 559 M N 2.686 122.258 119.600 -0.048 0.000 3.396 559 M HA 0.103 4.583 4.480 0.000 0.000 0.255 559 M C -0.505 175.702 176.300 -0.155 0.000 1.398 559 M CA -0.591 54.623 55.300 -0.144 0.000 1.554 559 M CB -0.781 31.727 32.600 -0.154 0.000 1.070 559 M HN -0.055 nan 8.290 nan 0.000 0.587 560 N N 2.150 120.775 118.700 -0.126 0.000 2.374 560 N HA 0.117 4.857 4.740 0.000 0.000 0.241 560 N C 0.436 175.828 175.510 -0.197 0.000 1.262 560 N CA 0.048 53.031 53.050 -0.111 0.000 0.880 560 N CB 1.089 39.553 38.487 -0.038 0.000 1.105 560 N HN 0.578 nan 8.380 nan 0.000 0.438 561 I N -1.400 119.022 120.570 -0.247 0.000 2.932 561 I HA -0.068 4.102 4.170 0.000 0.000 0.295 561 I C 0.566 176.371 176.117 -0.519 0.000 1.227 561 I CA -0.204 60.850 61.300 -0.411 0.000 1.429 561 I CB 0.164 37.833 38.000 -0.552 0.000 1.339 561 I HN 0.337 nan 8.210 nan 0.000 0.589 562 Q N 4.940 124.477 119.800 -0.439 0.000 2.314 562 Q HA 0.452 4.792 4.340 0.000 0.000 0.257 562 Q C -1.343 174.437 176.000 -0.365 0.000 0.975 562 Q CA -0.071 55.542 55.803 -0.316 0.000 0.933 562 Q CB 0.726 29.332 28.738 -0.221 0.000 1.195 562 Q HN 0.534 nan 8.270 nan 0.000 0.426 563 F N 0.677 120.588 119.950 -0.066 0.000 2.362 563 F HA 0.331 4.858 4.527 0.000 0.000 0.311 563 F C 1.082 176.861 175.800 -0.034 0.000 1.161 563 F CA -0.706 57.267 58.000 -0.044 0.000 1.085 563 F CB 0.576 39.553 39.000 -0.038 0.000 1.311 563 F HN 0.306 nan 8.300 nan 0.000 0.524 564 T N 1.971 116.641 114.554 0.194 0.000 2.718 564 T HA 0.268 4.618 4.350 0.000 0.000 0.265 564 T C -0.231 174.516 174.700 0.077 0.000 1.014 564 T CA 0.466 62.624 62.100 0.097 0.000 1.172 564 T CB -0.589 68.327 68.868 0.081 0.000 1.007 564 T HN 0.667 nan 8.240 nan 0.000 0.500 565 A N 3.878 126.729 122.820 0.051 0.000 2.446 565 A HA 0.672 4.992 4.320 0.000 0.000 0.282 565 A C -0.103 177.507 177.584 0.044 0.000 1.102 565 A CA -0.793 51.275 52.037 0.050 0.000 0.737 565 A CB 1.009 20.037 19.000 0.046 0.000 1.212 565 A HN 0.910 nan 8.150 nan 0.000 0.434 566 V N 0.071 120.011 119.914 0.044 0.000 3.155 566 V HA 1.028 5.148 4.120 0.000 0.000 0.313 566 V C 0.580 176.701 176.094 0.046 0.000 1.162 566 V CA -0.270 62.052 62.300 0.037 0.000 1.048 566 V CB 1.148 32.984 31.823 0.022 0.000 1.092 566 V HN 1.286 nan 8.190 nan 0.000 0.447 567 G N 0.346 109.170 108.800 0.040 0.000 2.616 567 G HA2 0.584 4.544 3.960 0.000 0.000 0.268 567 G HA3 0.584 4.544 3.960 0.000 0.000 0.268 567 G C -0.659 174.247 174.900 0.010 0.000 1.213 567 G CA -0.726 44.405 45.100 0.052 0.000 0.926 567 G HN 0.881 nan 8.290 nan 0.000 0.523 568 K N -0.277 120.120 120.400 -0.004 0.000 2.477 568 K HA 0.352 4.672 4.320 0.000 0.000 0.255 568 K C -0.826 175.559 176.600 -0.360 0.000 0.952 568 K CA -0.661 55.504 56.287 -0.204 0.000 0.826 568 K CB 2.741 35.067 32.500 -0.289 0.000 1.331 568 K HN 0.540 nan 8.250 nan 0.000 0.437 569 E N 1.275 121.173 120.200 -0.505 0.000 2.222 569 E HA 0.461 4.811 4.350 0.000 0.000 0.272 569 E C -1.080 175.058 176.600 -0.770 0.000 0.982 569 E CA -0.632 55.527 56.400 -0.401 0.000 0.842 569 E CB 1.243 30.837 29.700 -0.176 0.000 1.144 569 E HN 0.245 nan 8.360 nan 0.000 0.397 570 F N 1.135 121.091 119.950 0.010 0.000 2.569 570 F HA 0.185 4.712 4.527 0.000 0.000 0.312 570 F C 0.344 176.148 175.800 0.007 0.000 1.109 570 F CA -1.233 56.772 58.000 0.009 0.000 0.919 570 F CB 1.262 40.268 39.000 0.009 0.000 1.211 570 F HN 0.388 nan 8.300 nan 0.000 0.446 571 N N 1.224 120.019 118.700 0.159 0.000 2.347 571 N HA 0.154 4.894 4.740 0.000 0.000 0.253 571 N C 0.678 176.248 175.510 0.100 0.000 1.274 571 N CA -0.618 52.489 53.050 0.096 0.000 0.941 571 N CB 0.450 38.973 38.487 0.059 0.000 1.200 571 N HN 0.715 nan 8.380 nan 0.000 0.514 572 K N -0.632 119.806 120.400 0.063 0.000 2.360 572 K HA -0.091 4.229 4.320 0.000 0.000 0.201 572 K C 0.696 177.319 176.600 0.039 0.000 1.046 572 K CA 1.278 57.594 56.287 0.047 0.000 0.940 572 K CB -0.389 32.130 32.500 0.032 0.000 0.748 572 K HN 0.505 nan 8.250 nan 0.000 0.465 573 L N 1.244 122.493 121.223 0.044 0.000 2.818 573 L HA 0.170 4.510 4.340 0.000 0.000 0.243 573 L C 0.162 177.056 176.870 0.039 0.000 1.185 573 L CA 0.032 54.892 54.840 0.033 0.000 0.988 573 L CB 0.263 42.339 42.059 0.028 0.000 1.292 573 L HN 0.196 nan 8.230 nan 0.000 0.519 574 E N -0.593 119.642 120.200 0.059 0.000 2.989 574 E HA 0.017 4.367 4.350 0.000 0.000 0.207 574 E C 0.861 177.448 176.600 -0.021 0.000 0.989 574 E CA -0.166 56.270 56.400 0.061 0.000 1.186 574 E CB 0.818 30.627 29.700 0.182 0.000 1.141 574 E HN 0.013 nan 8.360 nan 0.000 0.454 575 K N 1.443 121.824 120.400 -0.033 0.000 2.097 575 K HA -0.094 4.226 4.320 0.000 0.000 0.206 575 K C 1.786 178.306 176.600 -0.132 0.000 1.049 575 K CA 1.443 57.684 56.287 -0.077 0.000 0.933 575 K CB 0.149 32.624 32.500 -0.041 0.000 0.717 575 K HN 0.056 nan 8.250 nan 0.000 0.442 576 R N -0.530 119.909 120.500 -0.100 0.000 2.075 576 R HA -0.046 4.294 4.340 0.000 0.000 0.232 576 R C 2.461 178.663 176.300 -0.164 0.000 1.126 576 R CA 1.754 57.790 56.100 -0.107 0.000 0.963 576 R CB -0.317 29.944 30.300 -0.064 0.000 0.858 576 R HN 0.288 nan 8.270 nan 0.000 0.435 577 M N 0.726 120.213 119.600 -0.188 0.000 2.132 577 M HA -0.181 4.299 4.480 0.000 0.000 0.263 577 M C 2.194 178.111 176.300 -0.637 0.000 1.065 577 M CA 1.654 56.803 55.300 -0.252 0.000 1.122 577 M CB 0.006 32.553 32.600 -0.087 0.000 1.365 577 M HN 0.122 nan 8.290 nan 0.000 0.411 578 E N 0.066 119.698 120.200 -0.947 0.000 2.110 578 E HA -0.234 4.116 4.350 0.000 0.000 0.193 578 E C 1.438 177.715 176.600 -0.538 0.000 0.988 578 E CA 1.384 57.020 56.400 -1.272 0.000 0.804 578 E CB 0.030 29.280 29.700 -0.750 0.000 0.745 578 E HN 0.525 nan 8.360 nan 0.000 0.458 579 N N 0.761 119.266 118.700 -0.325 0.000 2.270 579 N HA -0.114 4.626 4.740 0.000 0.000 0.181 579 N C 1.866 177.281 175.510 -0.159 0.000 1.016 579 N CA 0.497 53.436 53.050 -0.185 0.000 0.870 579 N CB -0.225 38.185 38.487 -0.129 0.000 0.979 579 N HN 0.260 nan 8.380 nan 0.000 0.431 580 L N 0.817 121.935 121.223 -0.176 0.000 2.027 580 L HA -0.167 4.173 4.340 0.000 0.000 0.206 580 L C 1.965 178.775 176.870 -0.100 0.000 1.074 580 L CA 1.369 56.137 54.840 -0.121 0.000 0.745 580 L CB -0.310 41.689 42.059 -0.100 0.000 0.898 580 L HN 0.124 nan 8.230 nan 0.000 0.433 581 N N 0.371 118.996 118.700 -0.126 0.000 2.149 581 N HA -0.277 4.463 4.740 0.000 0.000 0.188 581 N C 1.630 177.137 175.510 -0.005 0.000 1.019 581 N CA 1.821 54.862 53.050 -0.016 0.000 0.857 581 N CB -0.152 38.374 38.487 0.066 0.000 0.997 581 N HN 0.275 nan 8.380 nan 0.000 0.426 582 N N 0.600 119.267 118.700 -0.055 0.000 2.142 582 N HA -0.145 4.595 4.740 0.000 0.000 0.186 582 N C 1.490 176.977 175.510 -0.039 0.000 1.023 582 N CA 1.151 54.185 53.050 -0.027 0.000 0.852 582 N CB -0.181 38.277 38.487 -0.047 0.000 0.998 582 N HN 0.303 nan 8.380 nan 0.000 0.424 583 K N -0.171 120.187 120.400 -0.070 0.000 2.057 583 K HA -0.059 4.261 4.320 0.000 0.000 0.207 583 K C 1.670 178.192 176.600 -0.131 0.000 1.049 583 K CA 1.109 57.341 56.287 -0.091 0.000 0.931 583 K CB -0.073 32.368 32.500 -0.099 0.000 0.714 583 K HN 0.009 nan 8.250 nan 0.000 0.440 584 V N 1.936 121.773 119.914 -0.129 0.000 2.295 584 V HA -0.249 3.871 4.120 0.000 0.000 0.246 584 V C 1.788 177.796 176.094 -0.144 0.000 1.049 584 V CA 2.131 64.301 62.300 -0.217 0.000 1.024 584 V CB -0.484 31.295 31.823 -0.073 0.000 0.648 584 V HN 0.401 nan 8.190 nan 0.000 0.447 585 D N 0.038 120.456 120.400 0.030 0.000 2.097 585 D HA -0.156 4.484 4.640 0.000 0.000 0.195 585 D C 1.928 178.288 176.300 0.099 0.000 0.989 585 D CA 1.455 55.533 54.000 0.130 0.000 0.827 585 D CB -0.366 40.507 40.800 0.120 0.000 0.966 585 D HN 0.414 nan 8.370 nan 0.000 0.456 586 D N 0.011 120.427 120.400 0.028 0.000 2.144 586 D HA -0.068 4.572 4.640 0.000 0.000 0.200 586 D C 2.151 178.451 176.300 0.000 0.000 0.978 586 D CA 1.162 55.176 54.000 0.023 0.000 0.833 586 D CB -0.594 40.204 40.800 -0.004 0.000 0.961 586 D HN 0.253 nan 8.370 nan 0.000 0.470 587 G N -0.038 108.705 108.800 -0.094 0.000 2.421 587 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 587 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 587 G C 1.598 176.447 174.900 -0.085 0.000 1.171 587 G CA 0.224 45.223 45.100 -0.168 0.000 0.775 587 G HN 0.260 nan 8.290 nan 0.000 0.543 588 F N -0.212 119.764 119.950 0.045 0.000 2.146 588 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 588 F C 2.477 178.378 175.800 0.168 0.000 1.096 588 F CA 0.362 58.418 58.000 0.092 0.000 1.275 588 F CB -0.142 38.970 39.000 0.187 0.000 1.008 588 F HN 0.126 nan 8.300 nan 0.000 0.480 589 L N 0.522 121.950 121.223 0.342 0.000 2.046 589 L HA -0.225 4.115 4.340 0.000 0.000 0.208 589 L C 1.770 178.765 176.870 0.209 0.000 1.077 589 L CA 1.883 56.888 54.840 0.275 0.000 0.747 589 L CB -0.917 41.252 42.059 0.184 0.000 0.896 589 L HN -0.032 nan 8.230 nan 0.000 0.432 590 D N -0.278 120.198 120.400 0.127 0.000 2.097 590 D HA -0.191 4.449 4.640 0.000 0.000 0.195 590 D C 2.332 178.686 176.300 0.089 0.000 0.989 590 D CA 1.922 55.972 54.000 0.083 0.000 0.827 590 D CB -0.138 40.670 40.800 0.012 0.000 0.966 590 D HN 0.443 nan 8.370 nan 0.000 0.456 591 I N -0.576 120.012 120.570 0.030 0.000 2.179 591 I HA -0.225 3.945 4.170 0.000 0.000 0.242 591 I C 2.259 178.369 176.117 -0.011 0.000 1.088 591 I CA 0.991 62.249 61.300 -0.069 0.000 1.357 591 I CB -0.261 37.610 38.000 -0.214 0.000 1.051 591 I HN 0.080 nan 8.210 nan 0.000 0.409 592 W N 0.753 122.141 121.300 0.147 0.000 2.402 592 W HA -0.155 4.505 4.660 0.000 0.000 0.286 592 W C 2.714 179.297 176.519 0.107 0.000 1.221 592 W CA 1.021 58.435 57.345 0.114 0.000 1.257 592 W CB -0.504 29.005 29.460 0.082 0.000 1.120 592 W HN 0.004 nan 8.180 nan 0.000 0.551 593 T N -0.606 114.143 114.554 0.323 0.000 2.737 593 T HA -0.295 4.055 4.350 0.000 0.000 0.265 593 T C 1.320 176.139 174.700 0.199 0.000 1.038 593 T CA 1.550 63.782 62.100 0.220 0.000 1.144 593 T CB -0.803 68.166 68.868 0.170 0.000 0.866 593 T HN 0.217 nan 8.240 nan 0.000 0.434 594 Y N 2.801 123.144 120.300 0.071 0.000 2.097 594 Y HA -0.229 4.321 4.550 0.000 0.000 0.282 594 Y C 2.274 178.198 175.900 0.039 0.000 1.152 594 Y CA 1.541 59.662 58.100 0.034 0.000 1.136 594 Y CB -0.461 37.999 38.460 -0.000 0.000 0.975 594 Y HN 0.081 nan 8.280 nan 0.000 0.498 595 N N 0.629 119.465 118.700 0.227 0.000 2.069 595 N HA -0.220 4.520 4.740 0.000 0.000 0.191 595 N C 1.993 177.550 175.510 0.077 0.000 1.031 595 N CA 1.716 54.839 53.050 0.122 0.000 0.852 595 N CB -0.993 37.583 38.487 0.148 0.000 1.018 595 N HN 0.561 nan 8.380 nan 0.000 0.423 596 A N 1.280 124.192 122.820 0.153 0.000 1.858 596 A HA -0.166 4.154 4.320 0.000 0.000 0.216 596 A C 2.122 179.720 177.584 0.024 0.000 1.190 596 A CA 1.638 53.740 52.037 0.108 0.000 0.617 596 A CB -0.661 18.417 19.000 0.130 0.000 0.827 596 A HN 0.372 nan 8.150 nan 0.000 0.443 597 E N -0.594 119.603 120.200 -0.005 0.000 2.077 597 E HA -0.141 4.209 4.350 0.000 0.000 0.193 597 E C 1.978 178.516 176.600 -0.103 0.000 0.989 597 E CA 0.855 57.228 56.400 -0.046 0.000 0.800 597 E CB -0.189 29.486 29.700 -0.042 0.000 0.746 597 E HN 0.399 nan 8.360 nan 0.000 0.452 598 L N 0.757 121.858 121.223 -0.203 0.000 2.017 598 L HA -0.147 4.193 4.340 0.000 0.000 0.208 598 L C 2.464 179.260 176.870 -0.123 0.000 1.073 598 L CA 1.202 55.897 54.840 -0.243 0.000 0.745 598 L CB -0.783 40.996 42.059 -0.467 0.000 0.894 598 L HN 0.239 nan 8.230 nan 0.000 0.432 599 L N -0.683 120.494 121.223 -0.077 0.000 2.042 599 L HA -0.181 4.159 4.340 0.000 0.000 0.210 599 L C 2.426 179.281 176.870 -0.024 0.000 1.076 599 L CA 1.573 56.395 54.840 -0.030 0.000 0.749 599 L CB -0.555 41.510 42.059 0.009 0.000 0.893 599 L HN -0.014 nan 8.230 nan 0.000 0.432 600 V N -0.556 119.345 119.914 -0.022 0.000 2.358 600 V HA -0.280 3.840 4.120 0.000 0.000 0.246 600 V C 2.538 178.620 176.094 -0.021 0.000 1.047 600 V CA 1.882 64.174 62.300 -0.014 0.000 1.035 600 V CB -0.481 31.337 31.823 -0.008 0.000 0.658 600 V HN 0.427 nan 8.190 nan 0.000 0.452 601 L N -0.958 120.245 121.223 -0.034 0.000 2.017 601 L HA -0.202 4.138 4.340 0.000 0.000 0.208 601 L C 2.402 179.255 176.870 -0.028 0.000 1.073 601 L CA 1.281 56.101 54.840 -0.033 0.000 0.745 601 L CB -0.529 41.501 42.059 -0.049 0.000 0.894 601 L HN 0.293 nan 8.230 nan 0.000 0.432 602 L N -0.721 120.481 121.223 -0.035 0.000 2.056 602 L HA -0.152 4.188 4.340 0.000 0.000 0.207 602 L C 2.582 179.441 176.870 -0.018 0.000 1.078 602 L CA 1.552 56.376 54.840 -0.026 0.000 0.749 602 L CB -0.815 41.225 42.059 -0.031 0.000 0.901 602 L HN 0.168 nan 8.230 nan 0.000 0.433 603 E N -0.557 119.631 120.200 -0.019 0.000 2.208 603 E HA -0.102 4.248 4.350 0.000 0.000 0.193 603 E C 1.923 178.516 176.600 -0.013 0.000 0.988 603 E CA 0.404 56.792 56.400 -0.020 0.000 0.828 603 E CB -0.273 29.413 29.700 -0.023 0.000 0.763 603 E HN 0.434 nan 8.360 nan 0.000 0.478 604 N N 1.035 119.731 118.700 -0.007 0.000 2.188 604 N HA -0.158 4.582 4.740 0.000 0.000 0.184 604 N C 1.775 177.291 175.510 0.010 0.000 1.018 604 N CA 0.980 54.032 53.050 0.003 0.000 0.858 604 N CB -0.167 38.320 38.487 0.001 0.000 0.989 604 N HN 0.170 nan 8.380 nan 0.000 0.426 605 E N 1.132 121.336 120.200 0.006 0.000 2.051 605 E HA -0.053 4.297 4.350 0.000 0.000 0.192 605 E C 1.784 178.402 176.600 0.030 0.000 0.991 605 E CA 1.110 57.519 56.400 0.014 0.000 0.799 605 E CB 0.087 29.790 29.700 0.006 0.000 0.748 605 E HN 0.111 nan 8.360 nan 0.000 0.449 606 R N -0.288 120.223 120.500 0.019 0.000 2.096 606 R HA -0.056 4.284 4.340 0.000 0.000 0.235 606 R C 2.375 178.697 176.300 0.036 0.000 1.127 606 R CA 1.665 57.781 56.100 0.027 0.000 0.968 606 R CB -1.006 29.288 30.300 -0.010 0.000 0.861 606 R HN 0.271 nan 8.270 nan 0.000 0.440 607 T N 2.052 116.613 114.554 0.010 0.000 2.777 607 T HA -0.009 4.341 4.350 0.000 0.000 0.266 607 T C 2.035 176.763 174.700 0.046 0.000 1.040 607 T CA 0.811 62.913 62.100 0.003 0.000 1.141 607 T CB -0.090 68.778 68.868 0.000 0.000 0.868 607 T HN 0.121 nan 8.240 nan 0.000 0.444 608 L N 1.004 122.274 121.223 0.078 0.000 2.017 608 L HA -0.117 4.223 4.340 0.000 0.000 0.208 608 L C 2.496 179.427 176.870 0.101 0.000 1.073 608 L CA 1.265 56.166 54.840 0.101 0.000 0.745 608 L CB -0.678 41.415 42.059 0.058 0.000 0.894 608 L HN 0.222 nan 8.230 nan 0.000 0.432 609 D N -0.066 120.409 120.400 0.126 0.000 2.117 609 D HA -0.227 4.413 4.640 0.000 0.000 0.197 609 D C 1.941 178.330 176.300 0.148 0.000 0.987 609 D CA 1.196 55.330 54.000 0.223 0.000 0.829 609 D CB -0.289 40.687 40.800 0.294 0.000 0.961 609 D HN 0.193 nan 8.370 nan 0.000 0.460 610 F N 2.210 122.102 119.950 -0.097 0.000 2.091 610 F HA -0.250 4.277 4.527 0.000 0.000 0.299 610 F C 2.403 178.030 175.800 -0.287 0.000 1.103 610 F CA 1.629 59.488 58.000 -0.235 0.000 1.228 610 F CB -0.459 38.368 39.000 -0.288 0.000 0.984 610 F HN 0.037 nan 8.300 nan 0.000 0.477 611 H N -0.684 118.245 119.070 -0.234 0.000 2.353 611 H HA -0.144 4.412 4.556 0.000 0.000 0.300 611 H C 2.022 177.108 175.328 -0.404 0.000 1.090 611 H CA 1.653 57.490 56.048 -0.352 0.000 1.327 611 H CB -0.772 28.866 29.762 -0.207 0.000 1.383 611 H HN 0.309 nan 8.280 nan 0.000 0.508 612 D N 0.245 120.565 120.400 -0.133 0.000 2.123 612 D HA -0.140 4.500 4.640 0.000 0.000 0.196 612 D C 2.432 178.540 176.300 -0.321 0.000 0.992 612 D CA 1.441 55.359 54.000 -0.137 0.000 0.833 612 D CB -0.124 40.724 40.800 0.081 0.000 0.954 612 D HN 0.199 nan 8.370 nan 0.000 0.455 613 S N -0.464 114.860 115.700 -0.625 0.000 2.368 613 S HA -0.147 4.323 4.470 0.000 0.000 0.225 613 S C 1.779 175.989 174.600 -0.650 0.000 1.030 613 S CA 1.267 58.837 58.200 -1.050 0.000 0.999 613 S CB -0.294 62.070 63.200 -1.394 0.000 0.844 613 S HN 0.239 nan 8.310 nan 0.000 0.459 614 N N 1.074 119.355 118.700 -0.698 0.000 2.142 614 N HA -0.043 4.697 4.740 0.000 0.000 0.186 614 N C 1.817 176.908 175.510 -0.698 0.000 1.023 614 N CA 1.405 54.021 53.050 -0.723 0.000 0.852 614 N CB -0.793 37.105 38.487 -0.982 0.000 0.998 614 N HN 0.308 nan 8.380 nan 0.000 0.424 615 V N 1.560 121.044 119.914 -0.717 0.000 2.358 615 V HA -0.198 3.922 4.120 0.000 0.000 0.246 615 V C 2.441 178.398 176.094 -0.228 0.000 1.047 615 V CA 1.421 63.420 62.300 -0.503 0.000 1.035 615 V CB -0.417 31.148 31.823 -0.430 0.000 0.658 615 V HN 0.230 nan 8.190 nan 0.000 0.452 616 K N 1.269 121.560 120.400 -0.182 0.000 2.026 616 K HA -0.165 4.155 4.320 0.000 0.000 0.208 616 K C 1.846 178.495 176.600 0.081 0.000 1.048 616 K CA 1.874 58.183 56.287 0.037 0.000 0.929 616 K CB -0.560 31.978 32.500 0.062 0.000 0.713 616 K HN 0.421 nan 8.250 nan 0.000 0.439 617 N N 0.490 119.151 118.700 -0.065 0.000 2.188 617 N HA -0.140 4.600 4.740 0.000 0.000 0.184 617 N C 1.584 177.088 175.510 -0.010 0.000 1.018 617 N CA 1.131 54.159 53.050 -0.036 0.000 0.858 617 N CB -0.319 38.107 38.487 -0.102 0.000 0.989 617 N HN 0.182 nan 8.380 nan 0.000 0.426 618 L N 0.212 121.405 121.223 -0.051 0.000 2.093 618 L HA -0.104 4.236 4.340 0.000 0.000 0.208 618 L C 2.134 179.037 176.870 0.055 0.000 1.085 618 L CA 1.395 56.221 54.840 -0.022 0.000 0.755 618 L CB -0.874 41.127 42.059 -0.096 0.000 0.904 618 L HN 0.116 nan 8.230 nan 0.000 0.435 619 Y N 0.354 120.664 120.300 0.015 0.000 2.145 619 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 619 Y C 2.386 178.361 175.900 0.126 0.000 1.145 619 Y CA 1.926 60.108 58.100 0.138 0.000 1.148 619 Y CB -0.062 38.563 38.460 0.276 0.000 0.981 619 Y HN 0.243 nan 8.280 nan 0.000 0.507 620 E N 0.636 120.892 120.200 0.093 0.000 2.204 620 E HA -0.206 4.144 4.350 0.000 0.000 0.195 620 E C 2.042 178.592 176.600 -0.083 0.000 0.990 620 E CA 1.106 57.498 56.400 -0.014 0.000 0.821 620 E CB -0.251 29.494 29.700 0.075 0.000 0.750 620 E HN 0.551 nan 8.360 nan 0.000 0.477 621 K N 0.822 121.189 120.400 -0.055 0.000 2.025 621 K HA -0.077 4.243 4.320 0.000 0.000 0.207 621 K C 2.097 178.627 176.600 -0.116 0.000 1.049 621 K CA 1.001 57.257 56.287 -0.051 0.000 0.933 621 K CB 0.099 32.598 32.500 -0.002 0.000 0.714 621 K HN -0.090 nan 8.250 nan 0.000 0.438 622 V N 2.176 121.989 119.914 -0.168 0.000 2.343 622 V HA -0.242 3.878 4.120 0.000 0.000 0.247 622 V C 2.490 178.240 176.094 -0.572 0.000 1.051 622 V CA 2.027 64.139 62.300 -0.313 0.000 1.036 622 V CB -0.507 31.145 31.823 -0.285 0.000 0.654 622 V HN 0.443 nan 8.190 nan 0.000 0.451 623 K N 1.055 121.103 120.400 -0.586 0.000 2.009 623 K HA -0.238 4.082 4.320 0.000 0.000 0.210 623 K C 2.319 178.750 176.600 -0.281 0.000 1.049 623 K CA 2.136 58.130 56.287 -0.487 0.000 0.929 623 K CB -0.355 31.962 32.500 -0.306 0.000 0.714 623 K HN 0.609 nan 8.250 nan 0.000 0.440 624 S N 0.135 115.725 115.700 -0.184 0.000 2.469 624 S HA -0.171 4.299 4.470 0.000 0.000 0.238 624 S C 1.789 176.338 174.600 -0.084 0.000 0.998 624 S CA 1.053 59.195 58.200 -0.097 0.000 0.957 624 S CB -0.151 63.016 63.200 -0.054 0.000 0.764 624 S HN 0.445 nan 8.310 nan 0.000 0.514 625 Q N 0.507 120.221 119.800 -0.144 0.000 2.178 625 Q HA 0.299 4.639 4.340 0.000 0.000 0.195 625 Q C 1.752 177.691 176.000 -0.102 0.000 0.960 625 Q CA 0.760 56.521 55.803 -0.070 0.000 0.843 625 Q CB -0.138 28.546 28.738 -0.090 0.000 0.927 625 Q HN 0.531 nan 8.270 nan 0.000 0.487 626 L N 1.345 122.350 121.223 -0.364 0.000 2.627 626 L HA 0.059 4.400 4.340 0.000 0.000 0.233 626 L C 2.081 178.785 176.870 -0.277 0.000 1.144 626 L CA 0.120 54.698 54.840 -0.438 0.000 0.892 626 L CB -0.284 41.279 42.059 -0.826 0.000 1.039 626 L HN 0.175 nan 8.230 nan 0.000 0.442 627 K N 1.268 121.573 120.400 -0.158 0.000 2.074 627 K HA -0.193 4.127 4.320 0.000 0.000 0.209 627 K C 1.116 177.683 176.600 -0.055 0.000 1.048 627 K CA 1.709 57.950 56.287 -0.077 0.000 0.926 627 K CB 0.153 32.635 32.500 -0.031 0.000 0.713 627 K HN 0.390 nan 8.250 nan 0.000 0.444 628 N N 0.264 118.952 118.700 -0.019 0.000 2.203 628 N HA 0.033 4.773 4.740 0.000 0.000 0.207 628 N C -0.160 175.356 175.510 0.010 0.000 1.130 628 N CA 0.166 53.242 53.050 0.043 0.000 0.861 628 N CB 0.765 39.308 38.487 0.095 0.000 1.005 628 N HN 0.245 nan 8.380 nan 0.000 0.507 629 N N 0.108 118.687 118.700 -0.203 0.000 2.194 629 N HA 0.286 5.026 4.740 0.000 0.000 0.231 629 N C -0.348 174.624 175.510 -0.896 0.000 1.247 629 N CA 0.128 53.020 53.050 -0.264 0.000 0.884 629 N CB 2.043 40.667 38.487 0.229 0.000 1.146 629 N HN 0.088 nan 8.380 nan 0.000 0.516 630 A N 0.834 122.878 122.820 -1.293 0.000 2.540 630 A HA 0.551 4.871 4.320 0.000 0.000 0.291 630 A C -1.581 175.639 177.584 -0.607 0.000 1.083 630 A CA -0.782 50.616 52.037 -1.065 0.000 0.650 630 A CB 1.198 19.761 19.000 -0.729 0.000 1.292 630 A HN 0.105 nan 8.150 nan 0.000 0.435 631 K N 0.568 120.859 120.400 -0.181 0.000 2.318 631 K HA 0.693 5.014 4.320 0.000 0.000 0.249 631 K C -0.929 175.631 176.600 -0.067 0.000 0.942 631 K CA -0.536 55.749 56.287 -0.003 0.000 0.808 631 K CB 2.161 34.740 32.500 0.132 0.000 1.189 631 K HN 0.562 nan 8.250 nan 0.000 0.428 632 E N 2.607 122.737 120.200 -0.116 0.000 2.299 632 E HA 0.062 4.412 4.350 0.000 0.000 0.272 632 E C 0.345 176.810 176.600 -0.224 0.000 1.043 632 E CA -0.090 56.107 56.400 -0.339 0.000 0.895 632 E CB 0.649 30.210 29.700 -0.233 0.000 1.011 632 E HN 0.550 nan 8.360 nan 0.000 0.432 633 I N 1.962 122.376 120.570 -0.259 0.000 2.617 633 I HA -0.065 4.105 4.170 0.000 0.000 0.256 633 I C 1.518 177.567 176.117 -0.115 0.000 1.167 633 I CA 0.823 62.044 61.300 -0.132 0.000 1.469 633 I CB -0.051 37.891 38.000 -0.096 0.000 1.098 633 I HN 0.870 nan 8.210 nan 0.000 0.436 634 G N 1.026 109.730 108.800 -0.160 0.000 2.176 634 G HA2 -0.223 3.737 3.960 0.000 0.000 0.232 634 G HA3 -0.223 3.737 3.960 0.000 0.000 0.232 634 G C 0.299 175.172 174.900 -0.046 0.000 0.986 634 G CA 0.028 45.051 45.100 -0.129 0.000 0.643 634 G HN 0.383 nan 8.290 nan 0.000 0.522 635 N N 0.355 119.049 118.700 -0.010 0.000 2.291 635 N HA 0.385 5.125 4.740 0.000 0.000 0.244 635 N C 1.467 177.037 175.510 0.101 0.000 1.216 635 N CA 0.872 53.963 53.050 0.067 0.000 0.879 635 N CB 0.918 39.427 38.487 0.038 0.000 1.167 635 N HN 1.395 nan 8.380 nan 0.000 0.515 636 G N 0.314 109.186 108.800 0.121 0.000 2.175 636 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 636 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 636 G C 0.149 175.232 174.900 0.305 0.000 0.982 636 G CA 0.047 45.291 45.100 0.241 0.000 0.641 636 G HN 0.392 nan 8.290 nan 0.000 0.527 637 C N -0.276 119.062 119.300 0.064 0.000 2.486 637 C HA 0.916 5.376 4.460 0.000 0.000 0.348 637 C C -0.352 174.468 174.990 -0.283 0.000 1.203 637 C CA -0.796 58.268 59.018 0.076 0.000 1.911 637 C CB 0.912 28.700 27.740 0.079 0.000 2.340 637 C HN 0.298 nan 8.230 nan 0.000 0.511 638 F N 0.608 120.562 119.950 0.006 0.000 2.557 638 F HA 0.369 4.896 4.527 0.000 0.000 0.316 638 F C 0.158 175.838 175.800 -0.199 0.000 1.141 638 F CA -0.467 57.434 58.000 -0.165 0.000 0.922 638 F CB 1.074 39.859 39.000 -0.358 0.000 1.194 638 F HN 0.521 nan 8.300 nan 0.000 0.443 639 E N 3.445 123.636 120.200 -0.015 0.000 2.081 639 E HA 0.296 4.646 4.350 0.000 0.000 0.281 639 E C -1.007 175.577 176.600 -0.025 0.000 0.986 639 E CA -0.662 55.767 56.400 0.048 0.000 0.796 639 E CB 1.002 30.747 29.700 0.075 0.000 1.085 639 E HN 0.309 nan 8.360 nan 0.000 0.398 640 F N 1.851 121.774 119.950 -0.045 0.000 2.518 640 F HA 0.002 4.529 4.527 0.000 0.000 0.359 640 F C 1.406 177.167 175.800 -0.064 0.000 1.118 640 F CA 0.271 58.154 58.000 -0.194 0.000 1.287 640 F CB 0.204 39.032 39.000 -0.287 0.000 1.132 640 F HN 0.622 nan 8.300 nan 0.000 0.587 641 Y N 0.495 120.763 120.300 -0.054 0.000 2.133 641 Y HA -0.253 4.298 4.550 0.000 0.000 0.287 641 Y C 2.396 178.309 175.900 0.023 0.000 1.134 641 Y CA 1.181 59.276 58.100 -0.009 0.000 1.133 641 Y CB -0.254 38.214 38.460 0.014 0.000 0.987 641 Y HN 0.701 nan 8.280 nan 0.000 0.502 642 H N -1.376 117.896 119.070 0.338 0.000 2.512 642 H HA 0.154 4.710 4.556 0.000 0.000 0.279 642 H C -0.281 175.139 175.328 0.153 0.000 0.999 642 H CA 0.157 56.322 56.048 0.195 0.000 1.283 642 H CB -0.091 29.758 29.762 0.145 0.000 1.421 642 H HN -0.214 nan 8.280 nan 0.000 0.554 643 K N 0.133 120.614 120.400 0.135 0.000 6.826 643 K HA -0.141 4.179 4.320 0.000 0.000 0.788 643 K C -0.338 176.394 176.600 0.221 0.000 2.287 643 K CA 0.792 57.154 56.287 0.124 0.000 1.704 643 K CB -2.097 30.470 32.500 0.112 0.000 2.053 643 K HN 0.741 nan 8.250 nan 0.000 0.296 644 C N 1.390 120.639 119.300 -0.086 0.000 2.397 644 C HA 0.724 5.184 4.460 0.000 0.000 0.343 644 C C 0.850 175.780 174.990 -0.099 0.000 1.188 644 C CA -0.864 58.135 59.018 -0.032 0.000 1.992 644 C CB 1.172 28.915 27.740 0.005 0.000 2.358 644 C HN 0.816 nan 8.230 nan 0.000 0.518 645 D N 1.418 121.806 120.400 -0.021 0.000 2.380 645 D HA 0.023 4.663 4.640 0.000 0.000 0.254 645 D C 0.680 176.995 176.300 0.026 0.000 1.288 645 D CA -0.393 53.609 54.000 0.004 0.000 1.008 645 D CB 0.059 40.863 40.800 0.007 0.000 1.099 645 D HN 0.762 nan 8.370 nan 0.000 0.537 646 N N -0.968 117.762 118.700 0.049 0.000 2.396 646 N HA -0.131 4.609 4.740 0.000 0.000 0.180 646 N C 1.210 176.678 175.510 -0.070 0.000 1.028 646 N CA 0.282 53.328 53.050 -0.006 0.000 0.893 646 N CB 0.154 38.617 38.487 -0.040 0.000 0.967 646 N HN 0.414 nan 8.380 nan 0.000 0.440 647 E N 0.725 120.903 120.200 -0.036 0.000 2.299 647 E HA -0.050 4.300 4.350 0.000 0.000 0.193 647 E C 1.719 178.307 176.600 -0.020 0.000 0.998 647 E CA 0.191 56.568 56.400 -0.039 0.000 0.851 647 E CB -0.082 29.599 29.700 -0.030 0.000 0.795 647 E HN 0.285 nan 8.360 nan 0.000 0.492 648 C N 0.156 119.458 119.300 0.003 0.000 2.512 648 C HA 0.100 4.560 4.460 0.000 0.000 0.276 648 C C 2.382 177.423 174.990 0.084 0.000 1.368 648 C CA -0.042 59.016 59.018 0.067 0.000 1.755 648 C CB -0.632 27.163 27.740 0.092 0.000 2.008 648 C HN 0.301 nan 8.230 nan 0.000 0.511 649 M N 0.736 120.336 119.600 -0.000 0.000 2.132 649 M HA -0.076 4.404 4.480 0.000 0.000 0.263 649 M C 1.990 178.252 176.300 -0.063 0.000 1.065 649 M CA 1.608 56.902 55.300 -0.010 0.000 1.122 649 M CB -1.521 31.077 32.600 -0.003 0.000 1.365 649 M HN 0.428 nan 8.290 nan 0.000 0.411 650 E N 0.976 121.122 120.200 -0.090 0.000 2.110 650 E HA -0.131 4.219 4.350 0.000 0.000 0.193 650 E C 1.947 178.507 176.600 -0.067 0.000 0.988 650 E CA 1.879 58.212 56.400 -0.112 0.000 0.804 650 E CB -0.135 29.508 29.700 -0.096 0.000 0.745 650 E HN 0.523 nan 8.360 nan 0.000 0.458 651 S N -1.084 114.619 115.700 0.005 0.000 2.442 651 S HA -0.117 4.353 4.470 0.000 0.000 0.236 651 S C 1.948 176.597 174.600 0.082 0.000 1.007 651 S CA 1.142 59.375 58.200 0.056 0.000 0.965 651 S CB -0.304 62.963 63.200 0.111 0.000 0.773 651 S HN 0.124 nan 8.310 nan 0.000 0.504 652 V N 1.924 121.857 119.914 0.032 0.000 2.446 652 V HA 0.054 4.174 4.120 0.000 0.000 0.244 652 V C 2.721 178.715 176.094 -0.166 0.000 1.039 652 V CA 1.285 63.555 62.300 -0.049 0.000 1.045 652 V CB -0.661 31.115 31.823 -0.077 0.000 0.681 652 V HN 0.425 nan 8.190 nan 0.000 0.459 653 R N 1.929 122.218 120.500 -0.352 0.000 2.249 653 R HA -0.123 4.217 4.340 0.000 0.000 0.230 653 R C 0.739 176.932 176.300 -0.179 0.000 1.121 653 R CA 1.528 57.246 56.100 -0.637 0.000 0.997 653 R CB -0.321 29.614 30.300 -0.608 0.000 0.867 653 R HN 0.824 nan 8.270 nan 0.000 0.465 654 N N -1.764 116.894 118.700 -0.070 0.000 2.497 654 N HA 0.130 4.870 4.740 0.000 0.000 0.284 654 N C 0.366 175.894 175.510 0.030 0.000 1.459 654 N CA 0.198 53.252 53.050 0.007 0.000 0.899 654 N CB 1.091 39.576 38.487 -0.004 0.000 1.316 654 N HN 0.043 nan 8.380 nan 0.000 0.500 655 G N -0.290 108.536 108.800 0.043 0.000 2.269 655 G HA2 -0.417 3.543 3.960 0.000 0.000 0.277 655 G HA3 -0.417 3.543 3.960 0.000 0.000 0.277 655 G C 0.854 175.786 174.900 0.054 0.000 1.008 655 G CA 1.508 46.638 45.100 0.050 0.000 0.774 655 G HN 0.694 nan 8.290 nan 0.000 0.511 656 T N -4.564 110.027 114.554 0.061 0.000 3.523 656 T HA 0.270 4.620 4.350 0.000 0.000 0.216 656 T C 1.492 176.267 174.700 0.125 0.000 0.922 656 T CA 1.085 63.218 62.100 0.056 0.000 1.558 656 T CB -0.046 68.832 68.868 0.017 0.000 1.424 656 T HN 1.336 nan 8.240 nan 0.000 0.452 657 Y N 2.430 122.712 120.300 -0.031 0.000 2.687 657 Y HA -0.434 4.116 4.550 0.000 0.000 0.481 657 Y C -0.094 175.785 175.900 -0.035 0.000 1.032 657 Y CA 2.435 60.531 58.100 -0.007 0.000 3.072 657 Y CB -1.798 36.688 38.460 0.044 0.000 1.028 657 Y HN 0.719 nan 8.280 nan 0.000 0.593 658 D N -1.046 119.367 120.400 0.020 0.000 3.617 658 D HA -0.239 4.401 4.640 0.000 0.000 0.226 658 D C -0.641 175.528 176.300 -0.217 0.000 1.125 658 D CA 1.588 55.551 54.000 -0.062 0.000 1.083 658 D CB -1.237 39.524 40.800 -0.066 0.000 0.833 658 D HN 0.584 nan 8.370 nan 0.000 0.399 659 Y N -0.420 119.710 120.300 -0.282 0.000 2.909 659 Y HA 0.197 4.747 4.550 0.000 0.000 0.239 659 Y C -2.040 173.833 175.900 -0.045 0.000 1.023 659 Y CA -1.591 56.354 58.100 -0.258 0.000 1.124 659 Y CB 0.800 38.942 38.460 -0.530 0.000 1.226 659 Y HN 0.221 nan 8.280 nan 0.000 0.652 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.180 63.100 0.134 0.000 0.800 660 P CB 0.000 31.763 31.700 0.105 0.000 0.726