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 3htp_1_B DATA FIRST_RESID 501 DATA SEQUENCE GLFGAMAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSIIEKMN TQFTAVGKEF NNLERRIENL NKKVDDGFLD VWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVRNLYE KVKSQLRNNA KEIGNGCFEF YHKcDDEcME DATA SEQUENCE SVKNGTYDYP 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 0.000 174.885 174.900 -0.024 0.000 0.946 501 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 502 L N 0.063 121.265 121.223 -0.035 0.000 2.291 502 L HA 0.436 4.777 4.340 0.000 0.000 0.214 502 L C 1.685 178.296 176.870 -0.432 0.000 1.120 502 L CA 1.671 56.369 54.840 -0.238 0.000 0.799 502 L CB -0.312 41.566 42.059 -0.300 0.000 0.925 502 L HN 0.355 nan 8.230 nan 0.000 0.446 503 F N -1.062 118.876 119.950 -0.021 0.000 2.653 503 F HA 0.398 4.925 4.527 0.000 0.000 0.304 503 F C 1.800 177.610 175.800 0.016 0.000 1.092 503 F CA 0.256 58.254 58.000 -0.003 0.000 1.279 503 F CB -0.183 38.806 39.000 -0.018 0.000 1.044 503 F HN 0.046 nan 8.300 nan 0.000 0.564 504 G N 0.640 109.499 108.800 0.099 0.000 2.180 504 G HA2 -0.366 3.595 3.960 0.000 0.000 0.263 504 G HA3 -0.366 3.595 3.960 0.000 0.000 0.263 504 G C 1.197 176.076 174.900 -0.036 0.000 0.989 504 G CA 0.615 45.760 45.100 0.076 0.000 0.692 504 G HN 0.560 nan 8.290 nan 0.000 0.526 505 A N -0.578 122.126 122.820 -0.193 0.000 1.864 505 A HA 0.657 4.977 4.320 0.000 0.000 0.213 505 A C 1.310 178.600 177.584 -0.490 0.000 1.266 505 A CA 1.547 53.188 52.037 -0.661 0.000 0.612 505 A CB -0.129 18.551 19.000 -0.533 0.000 0.940 505 A HN 0.638 nan 8.150 nan 0.000 0.463 506 M N -0.455 118.968 119.600 -0.295 0.000 2.260 506 M HA 0.340 4.820 4.480 0.000 0.000 0.348 506 M C 1.010 177.201 176.300 -0.181 0.000 1.342 506 M CA 1.117 56.278 55.300 -0.232 0.000 1.040 506 M CB 0.086 32.591 32.600 -0.158 0.000 1.810 506 M HN 1.072 nan 8.290 nan 0.000 0.453 507 A N 2.624 125.341 122.820 -0.171 0.000 2.765 507 A HA -0.188 4.132 4.320 0.000 0.000 0.286 507 A C 0.900 178.421 177.584 -0.105 0.000 1.457 507 A CA 1.420 53.386 52.037 -0.117 0.000 0.899 507 A CB -2.396 16.553 19.000 -0.085 0.000 0.983 507 A HN 1.072 nan 8.150 nan 0.000 0.584 508 G N -1.276 107.432 108.800 -0.154 0.000 3.306 508 G HA2 0.476 4.436 3.960 0.000 0.000 0.202 508 G HA3 0.476 4.436 3.960 0.000 0.000 0.202 508 G C 0.691 175.551 174.900 -0.065 0.000 1.673 508 G CA 0.218 45.260 45.100 -0.097 0.000 0.776 508 G HN 1.095 nan 8.290 nan 0.000 0.740 509 F N 0.040 119.916 119.950 -0.124 0.000 2.604 509 F HA 0.443 4.970 4.527 0.000 0.000 0.298 509 F C 0.835 176.536 175.800 -0.165 0.000 1.131 509 F CA 0.111 58.019 58.000 -0.152 0.000 1.457 509 F CB -0.084 38.793 39.000 -0.205 0.000 1.095 509 F HN -0.082 nan 8.300 nan 0.000 0.574 510 I N 3.114 123.368 120.570 -0.526 0.000 2.859 510 I HA 0.128 4.298 4.170 0.000 0.000 0.296 510 I C -0.338 175.610 176.117 -0.283 0.000 1.300 510 I CA -0.636 60.419 61.300 -0.407 0.000 1.020 510 I CB -0.013 37.621 38.000 -0.611 0.000 1.823 510 I HN 0.149 nan 8.210 nan 0.000 0.599 511 E N 3.305 123.410 120.200 -0.157 0.000 2.413 511 E HA 0.423 4.774 4.350 0.000 0.000 0.263 511 E C 0.503 177.040 176.600 -0.105 0.000 1.015 511 E CA -0.243 56.087 56.400 -0.115 0.000 0.916 511 E CB 0.687 30.352 29.700 -0.060 0.000 0.947 511 E HN 0.522 nan 8.360 nan 0.000 0.440 512 G N 1.234 109.971 108.800 -0.105 0.000 2.750 512 G HA2 0.044 4.004 3.960 0.000 0.000 0.686 512 G HA3 0.044 4.004 3.960 0.000 0.000 0.686 512 G C 0.050 174.857 174.900 -0.154 0.000 1.395 512 G CA -0.548 44.501 45.100 -0.085 0.000 0.918 512 G HN 0.898 nan 8.290 nan 0.000 0.594 513 G N -0.036 108.686 108.800 -0.130 0.000 2.667 513 G HA2 0.669 4.630 3.960 0.000 0.000 0.310 513 G HA3 0.669 4.630 3.960 0.000 0.000 0.310 513 G C -0.646 174.251 174.900 -0.005 0.000 1.259 513 G CA -0.852 44.117 45.100 -0.218 0.000 1.019 513 G HN 0.752 nan 8.290 nan 0.000 0.496 514 W N 0.999 122.277 121.300 -0.037 0.000 2.294 514 W HA 0.395 5.055 4.660 0.000 0.000 0.314 514 W C 0.882 177.286 176.519 -0.192 0.000 1.044 514 W CA -1.028 56.259 57.345 -0.097 0.000 1.284 514 W CB 0.411 29.832 29.460 -0.064 0.000 1.231 514 W HN 0.506 nan 8.180 nan 0.000 0.419 515 T N 1.376 115.948 114.554 0.029 0.000 2.788 515 T HA -0.140 4.210 4.350 0.000 0.000 0.268 515 T C 2.130 176.724 174.700 -0.176 0.000 1.044 515 T CA 1.902 63.971 62.100 -0.052 0.000 1.139 515 T CB -0.159 68.684 68.868 -0.041 0.000 0.867 515 T HN 0.605 nan 8.240 nan 0.000 0.454 516 G N 1.415 109.967 108.800 -0.412 0.000 2.446 516 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 516 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 516 G C 0.752 175.226 174.900 -0.710 0.000 1.168 516 G CA 0.232 44.852 45.100 -0.799 0.000 0.771 516 G HN 0.492 nan 8.290 nan 0.000 0.551 517 M N 2.164 121.397 119.600 -0.610 0.000 2.350 517 M HA 0.291 4.771 4.480 0.000 0.000 0.338 517 M C 0.811 177.094 176.300 -0.029 0.000 1.559 517 M CA 0.128 55.381 55.300 -0.078 0.000 1.217 517 M CB 0.216 32.998 32.600 0.303 0.000 1.808 517 M HN 0.351 nan 8.290 nan 0.000 0.458 518 I N 1.211 121.770 120.570 -0.019 0.000 4.009 518 I HA 0.282 4.452 4.170 0.000 0.000 0.331 518 I C 0.001 176.106 176.117 -0.021 0.000 1.462 518 I CA -0.354 60.931 61.300 -0.025 0.000 1.117 518 I CB 0.063 38.044 38.000 -0.032 0.000 1.091 518 I HN 0.521 nan 8.210 nan 0.000 0.410 519 D N 0.878 121.279 120.400 0.001 0.000 2.593 519 D HA 0.470 5.111 4.640 0.000 0.000 0.241 519 D C 0.488 176.754 176.300 -0.056 0.000 1.257 519 D CA -0.203 53.785 54.000 -0.022 0.000 0.828 519 D CB 0.824 41.633 40.800 0.015 0.000 1.049 519 D HN 0.415 nan 8.370 nan 0.000 0.490 520 G N -0.924 107.824 108.800 -0.086 0.000 2.313 520 G HA2 0.138 4.098 3.960 0.000 0.000 0.296 520 G HA3 0.138 4.098 3.960 0.000 0.000 0.296 520 G C -0.929 173.894 174.900 -0.127 0.000 1.356 520 G CA -0.760 44.245 45.100 -0.158 0.000 0.833 520 G HN -0.044 nan 8.290 nan 0.000 0.552 521 W N -0.450 120.609 121.300 -0.402 0.000 2.574 521 W HA 0.332 4.992 4.660 0.000 0.000 0.282 521 W C 0.170 176.334 176.519 -0.592 0.000 1.197 521 W CA 0.590 57.546 57.345 -0.648 0.000 1.376 521 W CB -0.249 28.529 29.460 -1.137 0.000 1.091 521 W HN 0.396 nan 8.180 nan 0.000 0.569 522 Y N -0.555 119.817 120.300 0.121 0.000 2.485 522 Y HA 0.743 5.294 4.550 0.000 0.000 0.345 522 Y C 0.722 176.575 175.900 -0.077 0.000 0.998 522 Y CA -1.158 56.914 58.100 -0.047 0.000 1.059 522 Y CB 1.169 39.577 38.460 -0.088 0.000 1.234 522 Y HN -0.066 nan 8.280 nan 0.000 0.461 523 G N 0.151 108.952 108.800 0.001 0.000 2.435 523 G HA2 0.466 4.427 3.960 0.000 0.000 0.296 523 G HA3 0.466 4.427 3.960 0.000 0.000 0.296 523 G C -2.216 172.639 174.900 -0.076 0.000 1.240 523 G CA -0.864 44.130 45.100 -0.177 0.000 0.872 523 G HN 0.427 nan 8.290 nan 0.000 0.480 524 Y N -0.888 119.727 120.300 0.526 0.000 2.693 524 Y HA 0.829 5.379 4.550 0.000 0.000 0.331 524 Y C -0.100 176.021 175.900 0.368 0.000 1.092 524 Y CA -1.084 57.342 58.100 0.543 0.000 1.131 524 Y CB 1.988 40.635 38.460 0.312 0.000 1.318 524 Y HN 0.652 nan 8.280 nan 0.000 0.510 525 H N 1.748 120.943 119.070 0.210 0.000 3.275 525 H HA 0.179 4.735 4.556 0.000 0.000 0.326 525 H C -1.405 173.853 175.328 -0.117 0.000 1.096 525 H CA -0.554 55.303 56.048 -0.318 0.000 1.579 525 H CB 0.623 29.712 29.762 -1.121 0.000 1.834 525 H HN 0.984 nan 8.280 nan 0.000 0.510 526 H N 3.124 121.896 119.070 -0.497 0.000 2.517 526 H HA 0.469 5.025 4.556 0.000 0.000 0.346 526 H C -0.968 174.090 175.328 -0.449 0.000 1.222 526 H CA -0.859 55.013 56.048 -0.293 0.000 1.314 526 H CB 2.271 31.923 29.762 -0.183 0.000 1.609 526 H HN 0.463 nan 8.280 nan 0.000 0.571 527 Q N 2.283 121.899 119.800 -0.306 0.000 2.759 527 Q HA 0.208 4.548 4.340 0.000 0.000 0.225 527 Q C -1.818 174.130 176.000 -0.086 0.000 0.823 527 Q CA -0.532 55.102 55.803 -0.283 0.000 0.828 527 Q CB 0.517 29.169 28.738 -0.144 0.000 1.425 527 Q HN 0.937 nan 8.270 nan 0.000 0.449 528 N N 0.698 119.361 118.700 -0.062 0.000 2.653 528 N HA 0.321 5.061 4.740 0.000 0.000 0.294 528 N C 0.099 175.582 175.510 -0.045 0.000 1.305 528 N CA -0.634 52.391 53.050 -0.042 0.000 0.827 528 N CB 0.519 38.974 38.487 -0.052 0.000 1.415 528 N HN 0.392 nan 8.380 nan 0.000 0.546 529 E N -1.169 119.006 120.200 -0.041 0.000 2.396 529 E HA -0.200 4.151 4.350 0.000 0.000 0.200 529 E C 0.735 177.319 176.600 -0.028 0.000 1.023 529 E CA 0.932 57.313 56.400 -0.031 0.000 0.857 529 E CB 0.047 29.731 29.700 -0.026 0.000 0.775 529 E HN 0.501 nan 8.360 nan 0.000 0.525 530 Q N -0.357 119.427 119.800 -0.026 0.000 2.339 530 Q HA 0.145 4.485 4.340 0.000 0.000 0.205 530 Q C 0.414 176.405 176.000 -0.016 0.000 0.925 530 Q CA 0.875 56.668 55.803 -0.017 0.000 0.898 530 Q CB 0.943 29.673 28.738 -0.013 0.000 1.013 530 Q HN 0.204 nan 8.270 nan 0.000 0.504 531 G N -1.351 107.430 108.800 -0.032 0.000 2.356 531 G HA2 0.356 4.316 3.960 0.000 0.000 0.288 531 G HA3 0.356 4.316 3.960 0.000 0.000 0.288 531 G C -1.273 173.522 174.900 -0.176 0.000 1.302 531 G CA -0.290 44.772 45.100 -0.064 0.000 0.887 531 G HN 0.435 nan 8.290 nan 0.000 0.521 532 S N -1.715 113.825 115.700 -0.267 0.000 2.732 532 S HA 1.057 5.527 4.470 0.000 0.000 0.293 532 S C 0.057 174.335 174.600 -0.535 0.000 1.159 532 S CA 0.391 58.207 58.200 -0.640 0.000 0.847 532 S CB 1.801 64.704 63.200 -0.495 0.000 1.169 532 S HN 2.839 nan 8.310 nan 0.000 0.501 533 G N -0.666 107.637 108.800 -0.829 0.000 2.339 533 G HA2 0.425 4.385 3.960 0.000 0.000 0.302 533 G HA3 0.425 4.385 3.960 0.000 0.000 0.302 533 G C -2.359 172.300 174.900 -0.402 0.000 1.425 533 G CA -0.919 43.954 45.100 -0.378 0.000 0.899 533 G HN 0.659 nan 8.290 nan 0.000 0.619 534 Y N -0.220 120.100 120.300 0.032 0.000 2.387 534 Y HA 0.750 5.300 4.550 0.000 0.000 0.330 534 Y C 0.682 176.674 175.900 0.153 0.000 1.133 534 Y CA 0.028 58.184 58.100 0.093 0.000 1.152 534 Y CB 2.459 40.972 38.460 0.089 0.000 1.215 534 Y HN 1.079 nan 8.280 nan 0.000 0.466 535 A N 1.453 124.509 122.820 0.394 0.000 2.509 535 A HA 0.724 5.044 4.320 0.000 0.000 0.282 535 A C -0.926 176.863 177.584 0.342 0.000 1.054 535 A CA -0.587 51.642 52.037 0.320 0.000 0.820 535 A CB 0.093 19.261 19.000 0.279 0.000 1.333 535 A HN 0.925 nan 8.150 nan 0.000 0.409 536 A N 2.058 125.016 122.820 0.230 0.000 2.477 536 A HA 0.473 4.793 4.320 0.000 0.000 0.246 536 A C 0.171 177.836 177.584 0.134 0.000 1.078 536 A CA 0.089 52.214 52.037 0.148 0.000 0.770 536 A CB 0.008 19.053 19.000 0.075 0.000 1.011 536 A HN 0.835 nan 8.150 nan 0.000 0.494 537 D N 1.711 122.136 120.400 0.041 0.000 2.346 537 D HA 0.148 4.788 4.640 0.000 0.000 0.260 537 D C 1.038 177.405 176.300 0.111 0.000 1.252 537 D CA 0.124 54.186 54.000 0.103 0.000 0.895 537 D CB 0.962 41.749 40.800 -0.023 0.000 1.097 537 D HN 0.491 nan 8.370 nan 0.000 0.489 538 Q N 3.860 123.730 119.800 0.118 0.000 2.084 538 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 538 Q C 1.441 177.487 176.000 0.077 0.000 0.978 538 Q CA 1.630 57.478 55.803 0.075 0.000 0.844 538 Q CB 0.146 28.923 28.738 0.065 0.000 0.898 538 Q HN 0.507 nan 8.270 nan 0.000 0.426 539 K N -0.450 120.008 120.400 0.098 0.000 1.965 539 K HA -0.117 4.203 4.320 0.000 0.000 0.214 539 K C 2.133 178.809 176.600 0.127 0.000 1.046 539 K CA 1.621 57.966 56.287 0.098 0.000 0.944 539 K CB -0.482 32.075 32.500 0.094 0.000 0.726 539 K HN 0.346 nan 8.250 nan 0.000 0.441 540 S N 0.673 116.467 115.700 0.156 0.000 2.402 540 S HA -0.182 4.288 4.470 0.000 0.000 0.233 540 S C 2.031 176.840 174.600 0.348 0.000 1.030 540 S CA 1.955 60.288 58.200 0.222 0.000 1.003 540 S CB -0.782 62.541 63.200 0.205 0.000 0.813 540 S HN 0.212 nan 8.310 nan 0.000 0.477 541 T N 1.635 116.328 114.554 0.232 0.000 2.732 541 T HA -0.026 4.324 4.350 0.000 0.000 0.261 541 T C 2.028 176.773 174.700 0.076 0.000 1.040 541 T CA 1.298 63.454 62.100 0.093 0.000 1.145 541 T CB -0.424 68.405 68.868 -0.065 0.000 0.866 541 T HN 0.258 nan 8.240 nan 0.000 0.427 542 Q N 1.293 121.122 119.800 0.049 0.000 2.077 542 Q HA -0.094 4.246 4.340 0.000 0.000 0.206 542 Q C 2.324 178.387 176.000 0.105 0.000 0.989 542 Q CA 1.402 57.225 55.803 0.034 0.000 0.853 542 Q CB -0.651 28.106 28.738 0.032 0.000 0.907 542 Q HN 0.440 nan 8.270 nan 0.000 0.418 543 N N 0.345 119.139 118.700 0.158 0.000 2.039 543 N HA -0.141 4.599 4.740 0.000 0.000 0.193 543 N C 1.673 177.372 175.510 0.315 0.000 1.044 543 N CA 1.635 54.804 53.050 0.200 0.000 0.847 543 N CB -0.593 38.009 38.487 0.193 0.000 1.030 543 N HN 0.270 nan 8.380 nan 0.000 0.422 544 A N 2.030 125.113 122.820 0.438 0.000 1.927 544 A HA -0.169 4.151 4.320 0.000 0.000 0.220 544 A C 2.222 180.222 177.584 0.693 0.000 1.185 544 A CA 1.169 53.616 52.037 0.684 0.000 0.639 544 A CB -0.626 18.841 19.000 0.778 0.000 0.820 544 A HN 0.187 nan 8.150 nan 0.000 0.451 545 I N 0.309 121.145 120.570 0.443 0.000 2.099 545 I HA -0.243 3.927 4.170 0.000 0.000 0.239 545 I C 2.025 178.261 176.117 0.198 0.000 1.066 545 I CA 2.027 63.451 61.300 0.206 0.000 1.324 545 I CB -1.671 36.277 38.000 -0.087 0.000 1.037 545 I HN 0.298 nan 8.210 nan 0.000 0.401 546 D N 1.018 121.506 120.400 0.148 0.000 2.116 546 D HA -0.161 4.479 4.640 0.000 0.000 0.193 546 D C 2.219 178.584 176.300 0.108 0.000 0.998 546 D CA 1.717 55.780 54.000 0.106 0.000 0.836 546 D CB -0.673 40.181 40.800 0.089 0.000 0.951 546 D HN 0.417 nan 8.370 nan 0.000 0.449 547 G N 0.969 109.855 108.800 0.144 0.000 2.433 547 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 547 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 547 G C 1.567 176.477 174.900 0.016 0.000 1.186 547 G CA 0.395 45.521 45.100 0.044 0.000 0.779 547 G HN 0.162 nan 8.290 nan 0.000 0.543 548 I N 1.503 122.150 120.570 0.129 0.000 2.286 548 I HA -0.125 4.045 4.170 0.000 0.000 0.248 548 I C 2.891 179.071 176.117 0.105 0.000 1.115 548 I CA 1.418 62.793 61.300 0.125 0.000 1.392 548 I CB -1.588 36.600 38.000 0.313 0.000 1.065 548 I HN 0.105 nan 8.210 nan 0.000 0.418 549 T N 1.113 115.740 114.554 0.121 0.000 2.652 549 T HA -0.197 4.153 4.350 0.000 0.000 0.267 549 T C 1.871 176.596 174.700 0.042 0.000 1.039 549 T CA 1.721 63.867 62.100 0.077 0.000 1.153 549 T CB -0.361 68.545 68.868 0.063 0.000 0.863 549 T HN 0.348 nan 8.240 nan 0.000 0.428 550 N N 1.042 119.760 118.700 0.031 0.000 2.166 550 N HA -0.133 4.607 4.740 0.000 0.000 0.186 550 N C 1.961 177.468 175.510 -0.005 0.000 1.019 550 N CA 1.262 54.317 53.050 0.009 0.000 0.856 550 N CB -0.152 38.336 38.487 0.002 0.000 0.993 550 N HN 0.398 nan 8.380 nan 0.000 0.426 551 K N 0.702 121.092 120.400 -0.018 0.000 2.026 551 K HA -0.083 4.237 4.320 0.000 0.000 0.208 551 K C 2.018 178.614 176.600 -0.008 0.000 1.048 551 K CA 1.229 57.496 56.287 -0.032 0.000 0.929 551 K CB -0.024 32.437 32.500 -0.064 0.000 0.713 551 K HN -0.022 nan 8.250 nan 0.000 0.439 552 V N 2.075 121.996 119.914 0.011 0.000 2.255 552 V HA -0.295 3.825 4.120 0.000 0.000 0.247 552 V C 1.923 178.023 176.094 0.010 0.000 1.051 552 V CA 2.316 64.626 62.300 0.017 0.000 1.018 552 V CB -0.884 30.959 31.823 0.034 0.000 0.641 552 V HN 0.458 nan 8.190 nan 0.000 0.445 553 N N 0.068 118.774 118.700 0.011 0.000 2.061 553 N HA -0.205 4.535 4.740 0.000 0.000 0.193 553 N C 2.044 177.555 175.510 0.002 0.000 1.030 553 N CA 1.681 54.735 53.050 0.006 0.000 0.856 553 N CB -0.235 38.257 38.487 0.007 0.000 1.023 553 N HN 0.380 nan 8.380 nan 0.000 0.424 554 S N 1.106 116.806 115.700 0.000 0.000 2.351 554 S HA -0.118 4.352 4.470 0.000 0.000 0.220 554 S C 2.029 176.631 174.600 0.004 0.000 1.035 554 S CA 0.965 59.166 58.200 0.000 0.000 1.031 554 S CB -0.359 62.838 63.200 -0.005 0.000 0.928 554 S HN 0.254 nan 8.310 nan 0.000 0.433 555 I N 1.041 121.614 120.570 0.004 0.000 2.248 555 I HA -0.223 3.947 4.170 0.000 0.000 0.248 555 I C 1.982 178.100 176.117 0.002 0.000 1.107 555 I CA 1.270 62.576 61.300 0.009 0.000 1.373 555 I CB -0.400 37.605 38.000 0.008 0.000 1.055 555 I HN 0.278 nan 8.210 nan 0.000 0.418 556 I N 0.159 120.727 120.570 -0.004 0.000 2.296 556 I HA -0.174 3.996 4.170 0.000 0.000 0.242 556 I C 2.353 178.459 176.117 -0.020 0.000 1.087 556 I CA 1.141 62.431 61.300 -0.016 0.000 1.393 556 I CB -0.336 37.657 38.000 -0.012 0.000 1.093 556 I HN 0.153 nan 8.210 nan 0.000 0.421 557 E N 0.872 121.065 120.200 -0.011 0.000 2.204 557 E HA -0.161 4.189 4.350 0.000 0.000 0.194 557 E C 1.640 178.236 176.600 -0.006 0.000 0.989 557 E CA 0.619 57.014 56.400 -0.010 0.000 0.824 557 E CB 0.028 29.726 29.700 -0.004 0.000 0.756 557 E HN 0.228 nan 8.360 nan 0.000 0.477 558 K N 0.494 120.894 120.400 0.001 0.000 2.555 558 K HA 0.005 4.325 4.320 0.000 0.000 0.193 558 K C 0.693 177.300 176.600 0.012 0.000 1.032 558 K CA 0.190 56.485 56.287 0.013 0.000 1.004 558 K CB -0.253 32.262 32.500 0.025 0.000 0.804 558 K HN 0.133 nan 8.250 nan 0.000 0.496 559 M N 1.919 121.509 119.600 -0.017 0.000 2.193 559 M HA 0.049 4.529 4.480 0.000 0.000 0.342 559 M C -0.189 176.075 176.300 -0.059 0.000 1.413 559 M CA 0.074 55.340 55.300 -0.057 0.000 1.191 559 M CB -0.003 32.526 32.600 -0.118 0.000 1.633 559 M HN 0.037 nan 8.290 nan 0.000 0.458 560 N N 2.724 121.402 118.700 -0.038 0.000 2.515 560 N HA 0.543 5.283 4.740 0.000 0.000 0.279 560 N C -1.333 174.137 175.510 -0.067 0.000 1.164 560 N CA -0.241 52.791 53.050 -0.030 0.000 0.982 560 N CB 0.796 39.286 38.487 0.006 0.000 1.170 560 N HN 0.728 nan 8.380 nan 0.000 0.474 561 T N -0.321 114.201 114.554 -0.053 0.000 3.237 561 T HA 0.194 4.544 4.350 0.000 0.000 0.319 561 T C -1.151 173.532 174.700 -0.030 0.000 1.037 561 T CA -1.085 60.972 62.100 -0.072 0.000 1.048 561 T CB 1.590 70.398 68.868 -0.100 0.000 1.081 561 T HN 0.353 nan 8.240 nan 0.000 0.455 562 Q N 2.086 121.871 119.800 -0.026 0.000 2.259 562 Q HA 0.376 4.716 4.340 0.000 0.000 0.249 562 Q C -0.499 175.527 176.000 0.043 0.000 0.914 562 Q CA -0.752 55.066 55.803 0.025 0.000 0.904 562 Q CB 1.605 30.355 28.738 0.020 0.000 1.213 562 Q HN 0.826 nan 8.270 nan 0.000 0.428 563 F N 2.738 122.670 119.950 -0.030 0.000 2.541 563 F HA 0.141 4.668 4.527 0.000 0.000 0.378 563 F C 0.020 175.806 175.800 -0.024 0.000 1.068 563 F CA 0.404 58.388 58.000 -0.027 0.000 1.199 563 F CB 0.426 39.414 39.000 -0.021 0.000 1.091 563 F HN 0.529 nan 8.300 nan 0.000 0.555 564 T N 2.986 117.332 114.554 -0.347 0.000 2.821 564 T HA 0.773 5.123 4.350 0.000 0.000 0.306 564 T C -1.221 173.319 174.700 -0.267 0.000 1.313 564 T CA -0.760 61.249 62.100 -0.151 0.000 1.012 564 T CB 1.413 70.243 68.868 -0.063 0.000 1.298 564 T HN 0.906 nan 8.240 nan 0.000 0.502 565 A N 1.617 124.379 122.820 -0.098 0.000 2.363 565 A HA 0.670 4.990 4.320 0.000 0.000 0.296 565 A C 1.055 178.617 177.584 -0.037 0.000 1.237 565 A CA -0.732 51.255 52.037 -0.083 0.000 0.773 565 A CB 0.716 19.703 19.000 -0.022 0.000 1.153 565 A HN 0.886 nan 8.150 nan 0.000 0.473 566 V N 3.039 122.929 119.914 -0.040 0.000 2.233 566 V HA -0.147 3.973 4.120 0.000 0.000 0.247 566 V C 2.085 178.189 176.094 0.018 0.000 1.050 566 V CA 2.033 64.335 62.300 0.003 0.000 1.010 566 V CB -1.350 30.478 31.823 0.008 0.000 0.637 566 V HN 0.986 nan 8.190 nan 0.000 0.444 567 G N -0.508 108.292 108.800 0.000 0.000 2.583 567 G HA2 0.081 4.041 3.960 0.000 0.000 0.230 567 G HA3 0.081 4.041 3.960 0.000 0.000 0.230 567 G C 0.670 175.546 174.900 -0.039 0.000 1.249 567 G CA 0.118 45.215 45.100 -0.006 0.000 0.857 567 G HN 0.266 nan 8.290 nan 0.000 0.569 568 K N -0.274 120.077 120.400 -0.083 0.000 2.485 568 K HA 0.111 4.431 4.320 0.000 0.000 0.200 568 K C 0.403 176.700 176.600 -0.506 0.000 1.352 568 K CA 0.282 56.406 56.287 -0.273 0.000 0.953 568 K CB 0.372 32.720 32.500 -0.254 0.000 1.387 568 K HN 0.792 nan 8.250 nan 0.000 0.512 569 E N 0.219 120.184 120.200 -0.391 0.000 6.582 569 E HA -0.174 4.176 4.350 0.000 0.000 0.193 569 E C -1.320 174.965 176.600 -0.525 0.000 1.234 569 E CA 0.332 56.537 56.400 -0.325 0.000 1.476 569 E CB -1.134 28.437 29.700 -0.216 0.000 0.955 569 E HN 0.060 nan 8.360 nan 0.000 0.300 570 F N 1.634 121.591 119.950 0.012 0.000 2.577 570 F HA 0.415 4.942 4.527 0.000 0.000 0.318 570 F C 0.856 176.661 175.800 0.009 0.000 1.065 570 F CA -0.990 57.016 58.000 0.011 0.000 0.929 570 F CB 1.346 40.353 39.000 0.011 0.000 1.237 570 F HN 0.314 nan 8.300 nan 0.000 0.468 571 N N -0.380 118.442 118.700 0.203 0.000 2.476 571 N HA 0.157 4.897 4.740 0.000 0.000 0.276 571 N C 0.261 175.827 175.510 0.093 0.000 1.204 571 N CA -0.738 52.379 53.050 0.111 0.000 0.974 571 N CB 0.123 38.655 38.487 0.074 0.000 1.204 571 N HN 0.711 nan 8.380 nan 0.000 0.543 572 N N -0.424 118.312 118.700 0.060 0.000 2.580 572 N HA -0.183 4.558 4.740 0.000 0.000 0.193 572 N C 0.210 175.738 175.510 0.030 0.000 1.075 572 N CA 0.694 53.769 53.050 0.040 0.000 0.921 572 N CB -0.212 38.292 38.487 0.029 0.000 0.950 572 N HN 0.463 nan 8.380 nan 0.000 0.449 573 L N -0.211 121.034 121.223 0.036 0.000 3.168 573 L HA 0.261 4.601 4.340 0.000 0.000 0.277 573 L C 0.196 177.077 176.870 0.019 0.000 1.245 573 L CA 0.072 54.926 54.840 0.022 0.000 1.035 573 L CB 0.371 42.443 42.059 0.022 0.000 1.399 573 L HN 0.177 nan 8.230 nan 0.000 0.580 574 E N -0.423 119.793 120.200 0.025 0.000 2.968 574 E HA 0.064 4.414 4.350 0.000 0.000 0.202 574 E C 1.078 177.615 176.600 -0.104 0.000 0.979 574 E CA -0.212 56.181 56.400 -0.012 0.000 1.192 574 E CB 0.847 30.606 29.700 0.099 0.000 1.059 574 E HN 0.080 nan 8.360 nan 0.000 0.470 575 R N 1.677 122.139 120.500 -0.063 0.000 2.091 575 R HA -0.088 4.253 4.340 0.000 0.000 0.238 575 R C 1.834 178.053 176.300 -0.135 0.000 1.136 575 R CA 1.760 57.814 56.100 -0.077 0.000 0.959 575 R CB -0.054 30.224 30.300 -0.037 0.000 0.856 575 R HN 0.096 nan 8.270 nan 0.000 0.437 576 R N 0.141 120.564 120.500 -0.127 0.000 2.070 576 R HA -0.079 4.261 4.340 0.000 0.000 0.233 576 R C 2.329 178.504 176.300 -0.209 0.000 1.137 576 R CA 2.053 58.074 56.100 -0.132 0.000 0.945 576 R CB -0.689 29.554 30.300 -0.095 0.000 0.845 576 R HN 0.473 nan 8.270 nan 0.000 0.430 577 I N -1.582 118.803 120.570 -0.308 0.000 2.830 577 I HA -0.040 4.130 4.170 0.000 0.000 0.263 577 I C 2.048 177.694 176.117 -0.785 0.000 1.230 577 I CA 1.202 62.233 61.300 -0.448 0.000 1.480 577 I CB -0.261 37.477 38.000 -0.436 0.000 1.095 577 I HN 0.164 nan 8.210 nan 0.000 0.455 578 E N 1.981 121.707 120.200 -0.790 0.000 2.046 578 E HA -0.196 4.154 4.350 0.000 0.000 0.190 578 E C 1.771 178.233 176.600 -0.229 0.000 0.982 578 E CA 1.051 57.073 56.400 -0.630 0.000 0.800 578 E CB 0.064 29.629 29.700 -0.225 0.000 0.756 578 E HN 0.505 nan 8.360 nan 0.000 0.449 579 N N 1.155 119.751 118.700 -0.173 0.000 2.223 579 N HA -0.161 4.579 4.740 0.000 0.000 0.185 579 N C 1.926 177.383 175.510 -0.089 0.000 1.016 579 N CA 0.563 53.557 53.050 -0.093 0.000 0.863 579 N CB -0.270 38.169 38.487 -0.080 0.000 0.983 579 N HN 0.268 nan 8.380 nan 0.000 0.429 580 L N 0.938 122.084 121.223 -0.129 0.000 2.027 580 L HA -0.185 4.155 4.340 0.000 0.000 0.206 580 L C 2.031 178.871 176.870 -0.049 0.000 1.074 580 L CA 1.465 56.249 54.840 -0.092 0.000 0.745 580 L CB -0.365 41.630 42.059 -0.107 0.000 0.898 580 L HN 0.131 nan 8.230 nan 0.000 0.433 581 N N 0.449 119.121 118.700 -0.046 0.000 2.104 581 N HA -0.302 4.438 4.740 0.000 0.000 0.190 581 N C 1.834 177.386 175.510 0.070 0.000 1.024 581 N CA 1.913 55.008 53.050 0.074 0.000 0.853 581 N CB -0.090 38.533 38.487 0.227 0.000 1.008 581 N HN 0.178 nan 8.380 nan 0.000 0.424 582 K N 0.983 121.405 120.400 0.037 0.000 2.032 582 K HA -0.170 4.150 4.320 0.000 0.000 0.209 582 K C 2.005 178.610 176.600 0.009 0.000 1.048 582 K CA 1.378 57.685 56.287 0.033 0.000 0.927 582 K CB -0.222 32.286 32.500 0.013 0.000 0.712 582 K HN 0.105 nan 8.250 nan 0.000 0.441 583 K N 0.192 120.579 120.400 -0.022 0.000 2.063 583 K HA -0.142 4.178 4.320 0.000 0.000 0.208 583 K C 1.834 178.384 176.600 -0.084 0.000 1.048 583 K CA 1.700 57.954 56.287 -0.054 0.000 0.928 583 K CB -0.058 32.402 32.500 -0.067 0.000 0.713 583 K HN 0.079 nan 8.250 nan 0.000 0.442 584 V N 1.948 121.829 119.914 -0.055 0.000 2.261 584 V HA -0.252 3.868 4.120 0.000 0.000 0.246 584 V C 1.925 178.016 176.094 -0.006 0.000 1.047 584 V CA 2.110 64.359 62.300 -0.084 0.000 1.015 584 V CB -0.496 31.370 31.823 0.072 0.000 0.642 584 V HN 0.373 nan 8.190 nan 0.000 0.446 585 D N 0.229 120.690 120.400 0.102 0.000 2.087 585 D HA -0.171 4.469 4.640 0.000 0.000 0.192 585 D C 1.936 178.300 176.300 0.107 0.000 0.993 585 D CA 1.636 55.730 54.000 0.158 0.000 0.828 585 D CB -0.509 40.367 40.800 0.126 0.000 0.968 585 D HN 0.379 nan 8.370 nan 0.000 0.448 586 D N 0.038 120.464 120.400 0.044 0.000 2.221 586 D HA -0.097 4.543 4.640 0.000 0.000 0.204 586 D C 2.047 178.338 176.300 -0.015 0.000 0.982 586 D CA 1.134 55.149 54.000 0.024 0.000 0.857 586 D CB -0.573 40.227 40.800 -0.001 0.000 0.934 586 D HN 0.283 nan 8.370 nan 0.000 0.475 587 G N -0.222 108.518 108.800 -0.099 0.000 2.433 587 G HA2 -0.235 3.726 3.960 0.000 0.000 0.216 587 G HA3 -0.235 3.726 3.960 0.000 0.000 0.216 587 G C 1.517 176.283 174.900 -0.224 0.000 1.186 587 G CA 0.208 45.165 45.100 -0.239 0.000 0.779 587 G HN 0.269 nan 8.290 nan 0.000 0.543 588 F N 0.437 120.413 119.950 0.044 0.000 2.234 588 F HA 0.190 4.717 4.527 0.000 0.000 0.296 588 F C 2.470 178.376 175.800 0.176 0.000 1.089 588 F CA 0.197 58.247 58.000 0.083 0.000 1.343 588 F CB -0.067 39.044 39.000 0.186 0.000 1.040 588 F HN -0.019 nan 8.300 nan 0.000 0.498 589 L N -0.322 121.094 121.223 0.322 0.000 2.456 589 L HA -0.172 4.168 4.340 0.000 0.000 0.224 589 L C 1.019 178.002 176.870 0.188 0.000 1.148 589 L CA 0.899 55.896 54.840 0.261 0.000 0.825 589 L CB -0.469 41.694 42.059 0.173 0.000 0.937 589 L HN 0.102 nan 8.230 nan 0.000 0.450 590 D N -1.392 119.079 120.400 0.118 0.000 2.380 590 D HA -0.024 4.616 4.640 0.000 0.000 0.212 590 D C 2.164 178.501 176.300 0.061 0.000 1.021 590 D CA 0.321 54.360 54.000 0.066 0.000 0.884 590 D CB 0.555 41.351 40.800 -0.007 0.000 1.001 590 D HN -0.086 nan 8.370 nan 0.000 0.506 591 V N -0.377 119.547 119.914 0.017 0.000 2.283 591 V HA -0.156 3.964 4.120 0.000 0.000 0.243 591 V C 1.654 177.723 176.094 -0.042 0.000 1.039 591 V CA 1.272 63.519 62.300 -0.087 0.000 1.016 591 V CB -0.482 31.188 31.823 -0.256 0.000 0.650 591 V HN 0.343 nan 8.190 nan 0.000 0.449 592 W N 0.035 121.416 121.300 0.134 0.000 2.465 592 W HA -0.123 4.537 4.660 0.000 0.000 0.268 592 W C 2.561 179.133 176.519 0.088 0.000 1.242 592 W CA 1.138 58.544 57.345 0.100 0.000 1.248 592 W CB -0.506 29.004 29.460 0.083 0.000 1.118 592 W HN 0.117 nan 8.180 nan 0.000 0.587 593 T N -0.785 113.951 114.554 0.303 0.000 2.770 593 T HA -0.247 4.103 4.350 0.000 0.000 0.263 593 T C 1.353 176.177 174.700 0.208 0.000 1.039 593 T CA 1.224 63.453 62.100 0.216 0.000 1.142 593 T CB -0.543 68.428 68.868 0.171 0.000 0.868 593 T HN 0.106 nan 8.240 nan 0.000 0.435 594 Y N 2.536 122.873 120.300 0.062 0.000 2.242 594 Y HA -0.094 4.457 4.550 0.000 0.000 0.291 594 Y C 2.125 178.048 175.900 0.039 0.000 1.137 594 Y CA 0.913 59.031 58.100 0.031 0.000 1.181 594 Y CB -0.331 38.127 38.460 -0.002 0.000 0.989 594 Y HN 0.144 nan 8.280 nan 0.000 0.527 595 N N 0.217 118.990 118.700 0.121 0.000 2.083 595 N HA -0.127 4.613 4.740 0.000 0.000 0.190 595 N C 2.117 177.668 175.510 0.068 0.000 1.047 595 N CA 1.682 54.769 53.050 0.061 0.000 0.845 595 N CB -1.179 37.383 38.487 0.125 0.000 1.025 595 N HN 0.386 nan 8.380 nan 0.000 0.428 596 A N 1.112 124.027 122.820 0.159 0.000 1.903 596 A HA -0.238 4.082 4.320 0.000 0.000 0.219 596 A C 2.232 179.839 177.584 0.038 0.000 1.191 596 A CA 2.030 54.135 52.037 0.113 0.000 0.638 596 A CB -0.800 18.277 19.000 0.129 0.000 0.823 596 A HN 0.313 nan 8.150 nan 0.000 0.451 597 E N -0.102 120.109 120.200 0.019 0.000 2.023 597 E HA -0.151 4.199 4.350 0.000 0.000 0.196 597 E C 1.966 178.517 176.600 -0.082 0.000 1.003 597 E CA 1.573 57.958 56.400 -0.026 0.000 0.809 597 E CB -0.334 29.352 29.700 -0.023 0.000 0.755 597 E HN 0.598 nan 8.360 nan 0.000 0.449 598 L N -0.180 120.939 121.223 -0.174 0.000 2.072 598 L HA -0.114 4.227 4.340 0.000 0.000 0.205 598 L C 2.440 179.248 176.870 -0.102 0.000 1.079 598 L CA 0.512 55.234 54.840 -0.195 0.000 0.752 598 L CB -0.495 41.349 42.059 -0.358 0.000 0.906 598 L HN 0.253 nan 8.230 nan 0.000 0.436 599 L N -0.165 121.020 121.223 -0.063 0.000 2.043 599 L HA -0.208 4.132 4.340 0.000 0.000 0.212 599 L C 2.343 179.202 176.870 -0.018 0.000 1.075 599 L CA 1.796 56.622 54.840 -0.022 0.000 0.752 599 L CB -0.495 41.576 42.059 0.020 0.000 0.891 599 L HN -0.075 nan 8.230 nan 0.000 0.432 600 V N -0.672 119.233 119.914 -0.015 0.000 2.270 600 V HA -0.284 3.836 4.120 0.000 0.000 0.245 600 V C 2.583 178.666 176.094 -0.018 0.000 1.043 600 V CA 1.842 64.136 62.300 -0.010 0.000 1.014 600 V CB -0.469 31.353 31.823 -0.002 0.000 0.645 600 V HN 0.432 nan 8.190 nan 0.000 0.447 601 L N -0.636 120.568 121.223 -0.031 0.000 1.997 601 L HA -0.276 4.064 4.340 0.000 0.000 0.216 601 L C 2.443 179.296 176.870 -0.029 0.000 1.074 601 L CA 1.883 56.703 54.840 -0.032 0.000 0.763 601 L CB -0.572 41.458 42.059 -0.049 0.000 0.890 601 L HN 0.324 nan 8.230 nan 0.000 0.434 602 L N -1.094 120.106 121.223 -0.038 0.000 2.056 602 L HA -0.173 4.168 4.340 0.000 0.000 0.207 602 L C 2.689 179.547 176.870 -0.021 0.000 1.078 602 L CA 0.926 55.747 54.840 -0.031 0.000 0.749 602 L CB -0.483 41.553 42.059 -0.038 0.000 0.901 602 L HN 0.244 nan 8.230 nan 0.000 0.433 603 E N 0.038 120.226 120.200 -0.020 0.000 2.107 603 E HA -0.136 4.215 4.350 0.000 0.000 0.191 603 E C 1.945 178.537 176.600 -0.013 0.000 0.982 603 E CA 0.697 57.086 56.400 -0.019 0.000 0.809 603 E CB -0.244 29.446 29.700 -0.017 0.000 0.756 603 E HN 0.413 nan 8.360 nan 0.000 0.459 604 N N 1.124 119.820 118.700 -0.006 0.000 2.084 604 N HA -0.178 4.562 4.740 0.000 0.000 0.190 604 N C 1.772 177.287 175.510 0.008 0.000 1.030 604 N CA 1.167 54.219 53.050 0.004 0.000 0.849 604 N CB -0.338 38.152 38.487 0.004 0.000 1.012 604 N HN 0.150 nan 8.380 nan 0.000 0.423 605 E N 1.226 121.427 120.200 0.002 0.000 2.070 605 E HA -0.128 4.222 4.350 0.000 0.000 0.197 605 E C 1.856 178.468 176.600 0.021 0.000 1.004 605 E CA 1.271 57.675 56.400 0.008 0.000 0.805 605 E CB 0.035 29.734 29.700 -0.002 0.000 0.744 605 E HN 0.154 nan 8.360 nan 0.000 0.451 606 R N -0.281 120.225 120.500 0.011 0.000 2.094 606 R HA -0.118 4.223 4.340 0.000 0.000 0.239 606 R C 2.541 178.857 176.300 0.026 0.000 1.137 606 R CA 1.926 58.036 56.100 0.017 0.000 0.943 606 R CB -1.380 28.909 30.300 -0.018 0.000 0.850 606 R HN 0.296 nan 8.270 nan 0.000 0.433 607 T N 2.485 117.036 114.554 -0.006 0.000 2.684 607 T HA -0.104 4.247 4.350 0.000 0.000 0.267 607 T C 2.065 176.765 174.700 -0.000 0.000 1.036 607 T CA 1.211 63.294 62.100 -0.027 0.000 1.148 607 T CB -0.240 68.614 68.868 -0.023 0.000 0.863 607 T HN 0.138 nan 8.240 nan 0.000 0.436 608 L N 0.878 122.137 121.223 0.060 0.000 1.989 608 L HA -0.152 4.188 4.340 0.000 0.000 0.211 608 L C 2.582 179.507 176.870 0.092 0.000 1.071 608 L CA 1.432 56.331 54.840 0.098 0.000 0.749 608 L CB -0.728 41.364 42.059 0.056 0.000 0.890 608 L HN 0.210 nan 8.230 nan 0.000 0.431 609 D N -0.219 120.246 120.400 0.110 0.000 2.149 609 D HA -0.234 4.407 4.640 0.000 0.000 0.198 609 D C 1.895 178.303 176.300 0.180 0.000 0.990 609 D CA 1.215 55.336 54.000 0.201 0.000 0.839 609 D CB -0.252 40.688 40.800 0.233 0.000 0.948 609 D HN 0.196 nan 8.370 nan 0.000 0.460 610 F N 2.047 121.945 119.950 -0.087 0.000 2.069 610 F HA -0.252 4.276 4.527 0.000 0.000 0.298 610 F C 2.400 178.038 175.800 -0.271 0.000 1.113 610 F CA 1.651 59.522 58.000 -0.214 0.000 1.214 610 F CB -0.549 38.276 39.000 -0.293 0.000 0.978 610 F HN 0.054 nan 8.300 nan 0.000 0.474 611 H N -0.478 118.424 119.070 -0.279 0.000 2.290 611 H HA -0.167 4.389 4.556 0.000 0.000 0.298 611 H C 2.032 177.092 175.328 -0.447 0.000 1.087 611 H CA 1.849 57.647 56.048 -0.418 0.000 1.291 611 H CB -0.999 28.623 29.762 -0.234 0.000 1.369 611 H HN 0.327 nan 8.280 nan 0.000 0.492 612 D N 0.213 120.541 120.400 -0.120 0.000 2.133 612 D HA -0.162 4.479 4.640 0.000 0.000 0.195 612 D C 2.462 178.589 176.300 -0.290 0.000 0.997 612 D CA 1.739 55.659 54.000 -0.133 0.000 0.840 612 D CB -0.139 40.693 40.800 0.054 0.000 0.947 612 D HN 0.202 nan 8.370 nan 0.000 0.452 613 S N -0.628 114.761 115.700 -0.518 0.000 2.368 613 S HA -0.170 4.300 4.470 0.000 0.000 0.225 613 S C 1.859 176.045 174.600 -0.690 0.000 1.030 613 S CA 1.343 58.909 58.200 -1.058 0.000 0.999 613 S CB -0.420 61.968 63.200 -1.353 0.000 0.844 613 S HN 0.256 nan 8.310 nan 0.000 0.459 614 N N 1.102 119.357 118.700 -0.743 0.000 2.166 614 N HA -0.048 4.693 4.740 0.000 0.000 0.186 614 N C 1.795 176.875 175.510 -0.717 0.000 1.019 614 N CA 1.364 53.914 53.050 -0.832 0.000 0.856 614 N CB -0.848 36.825 38.487 -1.356 0.000 0.993 614 N HN 0.312 nan 8.380 nan 0.000 0.426 615 V N 1.202 120.723 119.914 -0.655 0.000 2.307 615 V HA -0.166 3.954 4.120 0.000 0.000 0.245 615 V C 2.521 178.510 176.094 -0.176 0.000 1.045 615 V CA 1.435 63.497 62.300 -0.396 0.000 1.024 615 V CB -0.394 31.226 31.823 -0.338 0.000 0.651 615 V HN 0.260 nan 8.190 nan 0.000 0.449 616 R N 0.249 120.653 120.500 -0.160 0.000 2.120 616 R HA -0.142 4.199 4.340 0.000 0.000 0.234 616 R C 2.067 178.423 176.300 0.094 0.000 1.123 616 R CA 1.634 57.767 56.100 0.056 0.000 0.975 616 R CB -0.183 30.164 30.300 0.078 0.000 0.866 616 R HN 0.519 nan 8.270 nan 0.000 0.446 617 N N 0.382 119.042 118.700 -0.067 0.000 2.354 617 N HA -0.129 4.611 4.740 0.000 0.000 0.179 617 N C 1.476 176.997 175.510 0.019 0.000 1.021 617 N CA 0.623 53.654 53.050 -0.032 0.000 0.887 617 N CB -0.066 38.351 38.487 -0.117 0.000 0.974 617 N HN 0.182 nan 8.380 nan 0.000 0.437 618 L N 0.019 121.241 121.223 -0.001 0.000 2.095 618 L HA -0.033 4.307 4.340 0.000 0.000 0.204 618 L C 2.125 179.093 176.870 0.163 0.000 1.080 618 L CA 1.342 56.214 54.840 0.053 0.000 0.759 618 L CB -1.004 41.045 42.059 -0.016 0.000 0.914 618 L HN 0.083 nan 8.230 nan 0.000 0.439 619 Y N 0.690 121.065 120.300 0.125 0.000 2.070 619 Y HA -0.316 4.234 4.550 0.000 0.000 0.280 619 Y C 2.585 178.635 175.900 0.250 0.000 1.148 619 Y CA 2.308 60.570 58.100 0.270 0.000 1.125 619 Y CB -0.217 38.452 38.460 0.348 0.000 0.975 619 Y HN 0.313 nan 8.280 nan 0.000 0.492 620 E N 0.268 120.660 120.200 0.320 0.000 2.209 620 E HA -0.202 4.148 4.350 0.000 0.000 0.196 620 E C 2.185 178.805 176.600 0.034 0.000 0.993 620 E CA 1.109 57.615 56.400 0.176 0.000 0.819 620 E CB -0.134 29.677 29.700 0.184 0.000 0.745 620 E HN 0.237 nan 8.360 nan 0.000 0.477 621 K N -0.009 120.412 120.400 0.035 0.000 2.026 621 K HA -0.107 4.213 4.320 0.000 0.000 0.208 621 K C 1.951 178.508 176.600 -0.071 0.000 1.048 621 K CA 1.103 57.394 56.287 0.006 0.000 0.929 621 K CB -0.260 32.268 32.500 0.046 0.000 0.713 621 K HN 0.082 nan 8.250 nan 0.000 0.439 622 V N 1.688 121.526 119.914 -0.128 0.000 2.229 622 V HA -0.230 3.890 4.120 0.000 0.000 0.243 622 V C 2.511 178.245 176.094 -0.601 0.000 1.042 622 V CA 2.005 64.103 62.300 -0.337 0.000 1.000 622 V CB -0.490 31.135 31.823 -0.331 0.000 0.637 622 V HN 0.426 nan 8.190 nan 0.000 0.446 623 K N -0.229 119.739 120.400 -0.721 0.000 2.304 623 K HA -0.278 4.042 4.320 0.000 0.000 0.204 623 K C 2.277 178.699 176.600 -0.296 0.000 1.044 623 K CA 1.936 57.860 56.287 -0.604 0.000 0.932 623 K CB -0.245 32.202 32.500 -0.088 0.000 0.735 623 K HN 0.439 nan 8.250 nan 0.000 0.468 624 S N 0.216 115.797 115.700 -0.198 0.000 2.325 624 S HA -0.148 4.323 4.470 0.000 0.000 0.213 624 S C 1.845 176.393 174.600 -0.086 0.000 1.031 624 S CA 1.195 59.341 58.200 -0.091 0.000 0.984 624 S CB -0.199 62.975 63.200 -0.043 0.000 0.939 624 S HN 0.464 nan 8.310 nan 0.000 0.438 625 Q N 0.677 120.424 119.800 -0.089 0.000 2.029 625 Q HA -0.172 4.168 4.340 0.000 0.000 0.209 625 Q C 2.316 178.380 176.000 0.107 0.000 0.999 625 Q CA 2.262 58.083 55.803 0.031 0.000 0.857 625 Q CB -0.574 28.185 28.738 0.036 0.000 0.926 625 Q HN 0.534 nan 8.270 nan 0.000 0.415 626 L N -0.668 120.441 121.223 -0.190 0.000 1.943 626 L HA -0.223 4.117 4.340 0.000 0.000 0.215 626 L C 1.972 178.829 176.870 -0.020 0.000 1.074 626 L CA 1.583 56.308 54.840 -0.192 0.000 0.759 626 L CB -0.644 41.029 42.059 -0.643 0.000 0.888 626 L HN 0.401 nan 8.230 nan 0.000 0.433 627 R N -0.931 119.501 120.500 -0.113 0.000 3.937 627 R HA -0.314 4.026 4.340 0.000 0.000 0.216 627 R C 1.414 177.745 176.300 0.051 0.000 0.440 627 R CA 1.991 58.085 56.100 -0.010 0.000 0.927 627 R CB -1.467 28.850 30.300 0.028 0.000 0.935 627 R HN 0.409 nan 8.270 nan 0.000 0.584 628 N N 0.437 119.199 118.700 0.104 0.000 2.424 628 N HA 0.021 4.761 4.740 0.000 0.000 0.178 628 N C -0.016 175.680 175.510 0.310 0.000 1.060 628 N CA 0.419 53.583 53.050 0.190 0.000 0.901 628 N CB 0.044 38.622 38.487 0.152 0.000 0.979 628 N HN 0.315 nan 8.380 nan 0.000 0.451 629 N N 1.102 119.941 118.700 0.232 0.000 2.416 629 N HA 0.154 4.894 4.740 0.000 0.000 0.215 629 N C -0.633 175.013 175.510 0.228 0.000 1.208 629 N CA 0.172 53.418 53.050 0.326 0.000 0.834 629 N CB 0.523 39.167 38.487 0.261 0.000 1.072 629 N HN 0.160 nan 8.380 nan 0.000 0.472 630 A N -0.411 122.375 122.820 -0.058 0.000 2.590 630 A HA 0.463 4.783 4.320 0.000 0.000 0.294 630 A C -1.205 176.110 177.584 -0.449 0.000 1.046 630 A CA -0.919 50.870 52.037 -0.414 0.000 0.684 630 A CB 1.495 20.229 19.000 -0.443 0.000 1.279 630 A HN 0.074 nan 8.150 nan 0.000 0.415 631 K N 1.074 121.148 120.400 -0.544 0.000 2.182 631 K HA 0.489 4.809 4.320 0.000 0.000 0.262 631 K C -0.758 175.783 176.600 -0.098 0.000 0.957 631 K CA -0.312 55.816 56.287 -0.267 0.000 0.842 631 K CB 1.111 33.446 32.500 -0.274 0.000 1.099 631 K HN 0.727 nan 8.250 nan 0.000 0.438 632 E N 4.194 124.375 120.200 -0.032 0.000 2.152 632 E HA 0.139 4.489 4.350 0.000 0.000 0.285 632 E C -0.568 175.961 176.600 -0.118 0.000 1.043 632 E CA -0.186 56.139 56.400 -0.125 0.000 0.839 632 E CB 0.847 30.515 29.700 -0.053 0.000 1.069 632 E HN 0.443 nan 8.360 nan 0.000 0.399 633 I N 2.900 123.377 120.570 -0.154 0.000 2.282 633 I HA 0.109 4.279 4.170 0.000 0.000 0.290 633 I C 1.297 177.363 176.117 -0.086 0.000 1.090 633 I CA -0.353 60.896 61.300 -0.085 0.000 1.231 633 I CB 0.901 38.866 38.000 -0.059 0.000 1.434 633 I HN 0.660 nan 8.210 nan 0.000 0.487 634 G N 5.582 114.336 108.800 -0.077 0.000 2.801 634 G HA2 -0.216 3.745 3.960 0.000 0.000 0.246 634 G HA3 -0.216 3.745 3.960 0.000 0.000 0.246 634 G C 0.619 175.516 174.900 -0.006 0.000 0.760 634 G CA 0.275 45.325 45.100 -0.083 0.000 1.934 634 G HN 0.991 nan 8.290 nan 0.000 0.568 635 N N -1.201 117.514 118.700 0.025 0.000 2.217 635 N HA 0.262 5.003 4.740 0.000 0.000 0.239 635 N C 1.111 176.689 175.510 0.112 0.000 1.330 635 N CA -0.150 52.944 53.050 0.074 0.000 0.838 635 N CB 0.693 39.210 38.487 0.050 0.000 1.287 635 N HN 0.414 nan 8.380 nan 0.000 0.498 636 G N 0.528 109.420 108.800 0.154 0.000 2.131 636 G HA2 -0.220 3.740 3.960 0.000 0.000 0.223 636 G HA3 -0.220 3.740 3.960 0.000 0.000 0.223 636 G C -0.137 174.921 174.900 0.265 0.000 0.990 636 G CA 0.075 45.335 45.100 0.267 0.000 0.671 636 G HN 0.437 nan 8.290 nan 0.000 0.521 637 C N -0.755 118.558 119.300 0.022 0.000 2.719 637 C HA 0.917 5.378 4.460 0.000 0.000 0.327 637 C C -0.279 174.435 174.990 -0.460 0.000 1.238 637 C CA -0.888 58.088 59.018 -0.070 0.000 1.727 637 C CB 1.297 29.057 27.740 0.034 0.000 2.256 637 C HN 0.319 nan 8.230 nan 0.000 0.489 638 F N 0.767 120.677 119.950 -0.067 0.000 2.556 638 F HA 0.470 4.997 4.527 0.000 0.000 0.314 638 F C 0.039 175.641 175.800 -0.329 0.000 1.106 638 F CA -0.464 57.377 58.000 -0.266 0.000 0.911 638 F CB 1.340 40.060 39.000 -0.467 0.000 1.190 638 F HN 0.550 nan 8.300 nan 0.000 0.448 639 E N 3.551 123.650 120.200 -0.169 0.000 2.183 639 E HA 0.367 4.717 4.350 0.000 0.000 0.250 639 E C -1.216 175.251 176.600 -0.221 0.000 0.901 639 E CA -0.712 55.605 56.400 -0.137 0.000 0.741 639 E CB 0.559 30.209 29.700 -0.084 0.000 1.182 639 E HN 0.386 nan 8.360 nan 0.000 0.425 640 F N 2.699 122.565 119.950 -0.140 0.000 2.604 640 F HA -0.086 4.441 4.527 0.000 0.000 0.393 640 F C 0.960 176.730 175.800 -0.049 0.000 1.043 640 F CA 0.579 58.489 58.000 -0.149 0.000 1.227 640 F CB 0.186 38.940 39.000 -0.409 0.000 1.016 640 F HN 0.633 nan 8.300 nan 0.000 0.556 641 Y N 1.151 121.649 120.300 0.331 0.000 2.632 641 Y HA -0.100 4.450 4.550 0.000 0.000 0.301 641 Y C 1.369 177.444 175.900 0.292 0.000 1.172 641 Y CA 0.010 58.261 58.100 0.251 0.000 1.328 641 Y CB -0.244 38.343 38.460 0.212 0.000 1.016 641 Y HN 0.567 nan 8.280 nan 0.000 0.529 642 H N -2.412 116.847 119.070 0.314 0.000 3.024 642 H HA 0.464 5.020 4.556 0.000 0.000 0.305 642 H C -0.760 174.640 175.328 0.120 0.000 1.506 642 H CA -1.341 54.828 56.048 0.201 0.000 1.324 642 H CB 0.652 30.525 29.762 0.185 0.000 1.925 642 H HN -0.298 nan 8.280 nan 0.000 0.661 643 K N 0.676 121.072 120.400 -0.006 0.000 2.205 643 K HA 0.299 4.620 4.320 0.000 0.000 0.279 643 K C -0.777 175.627 176.600 -0.327 0.000 1.027 643 K CA -0.434 55.765 56.287 -0.147 0.000 0.932 643 K CB 0.991 33.478 32.500 -0.023 0.000 1.032 643 K HN 0.618 nan 8.250 nan 0.000 0.466 644 c N 5.500 123.801 118.600 -0.499 0.000 2.534 644 c HA 0.214 4.784 4.570 0.000 0.000 0.309 644 c C -0.147 173.720 174.090 -0.373 0.000 1.072 644 c CA -0.866 55.097 56.329 -0.611 0.000 1.441 644 c CB -0.967 40.655 42.510 -1.481 0.000 1.906 644 c HN 0.901 nan 8.230 nan 0.000 0.429 645 D N 3.013 123.287 120.400 -0.209 0.000 2.380 645 D HA 0.047 4.688 4.640 0.000 0.000 0.254 645 D C 0.774 176.975 176.300 -0.164 0.000 1.288 645 D CA -0.058 53.855 54.000 -0.144 0.000 1.008 645 D CB 0.632 41.381 40.800 -0.085 0.000 1.099 645 D HN 0.488 nan 8.370 nan 0.000 0.537 646 D N -0.349 119.973 120.400 -0.131 0.000 2.182 646 D HA -0.156 4.485 4.640 0.000 0.000 0.201 646 D C 1.749 177.956 176.300 -0.156 0.000 0.986 646 D CA 1.126 55.025 54.000 -0.168 0.000 0.847 646 D CB 0.075 40.801 40.800 -0.123 0.000 0.942 646 D HN 0.488 nan 8.370 nan 0.000 0.467 647 E N 0.679 120.816 120.200 -0.105 0.000 2.072 647 E HA -0.130 4.220 4.350 0.000 0.000 0.191 647 E C 2.453 179.004 176.600 -0.082 0.000 0.985 647 E CA 0.332 56.685 56.400 -0.078 0.000 0.801 647 E CB -1.149 28.523 29.700 -0.047 0.000 0.750 647 E HN 0.319 nan 8.360 nan 0.000 0.452 648 c N 1.391 119.935 118.600 -0.093 0.000 2.432 648 c HA -0.103 4.467 4.570 0.000 0.000 0.277 648 c C 2.661 176.668 174.090 -0.139 0.000 1.249 648 c CA 0.778 57.060 56.329 -0.079 0.000 1.725 648 c CB -0.805 41.632 42.510 -0.122 0.000 2.028 648 c HN 0.305 nan 8.230 nan 0.000 0.477 649 M N 0.761 120.219 119.600 -0.237 0.000 2.108 649 M HA -0.101 4.379 4.480 0.000 0.000 0.261 649 M C 2.041 178.197 176.300 -0.240 0.000 1.066 649 M CA 2.120 57.256 55.300 -0.274 0.000 1.107 649 M CB -1.703 30.657 32.600 -0.399 0.000 1.356 649 M HN 0.585 nan 8.290 nan 0.000 0.406 650 E N 0.489 120.566 120.200 -0.205 0.000 2.058 650 E HA -0.156 4.194 4.350 0.000 0.000 0.194 650 E C 2.020 178.557 176.600 -0.105 0.000 0.997 650 E CA 2.187 58.495 56.400 -0.154 0.000 0.801 650 E CB -0.423 29.211 29.700 -0.111 0.000 0.746 650 E HN 0.368 nan 8.360 nan 0.000 0.450 651 S N -0.467 115.197 115.700 -0.061 0.000 2.389 651 S HA -0.245 4.225 4.470 0.000 0.000 0.229 651 S C 2.179 176.783 174.600 0.006 0.000 1.048 651 S CA 2.322 60.525 58.200 0.004 0.000 1.117 651 S CB -1.057 62.186 63.200 0.073 0.000 1.020 651 S HN 0.343 nan 8.310 nan 0.000 0.430 652 V N 1.325 121.222 119.914 -0.029 0.000 2.490 652 V HA -0.142 3.978 4.120 0.000 0.000 0.250 652 V C 2.286 178.270 176.094 -0.184 0.000 1.061 652 V CA 2.490 64.725 62.300 -0.108 0.000 1.064 652 V CB -0.759 30.927 31.823 -0.228 0.000 0.670 652 V HN 0.586 nan 8.190 nan 0.000 0.461 653 K N 1.491 121.728 120.400 -0.272 0.000 2.025 653 K HA -0.119 4.201 4.320 0.000 0.000 0.207 653 K C 1.471 178.040 176.600 -0.052 0.000 1.049 653 K CA 1.744 57.826 56.287 -0.342 0.000 0.933 653 K CB -0.415 31.873 32.500 -0.354 0.000 0.714 653 K HN 0.774 nan 8.250 nan 0.000 0.438 654 N N -0.002 118.682 118.700 -0.027 0.000 2.416 654 N HA 0.036 4.776 4.740 0.000 0.000 0.215 654 N C 0.579 176.108 175.510 0.031 0.000 1.208 654 N CA 0.631 53.695 53.050 0.024 0.000 0.834 654 N CB 0.240 38.737 38.487 0.016 0.000 1.072 654 N HN 0.245 nan 8.380 nan 0.000 0.472 655 G N -0.311 108.506 108.800 0.028 0.000 2.212 655 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 655 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 655 G C 0.523 175.452 174.900 0.047 0.000 1.002 655 G CA 0.984 46.107 45.100 0.039 0.000 0.729 655 G HN 0.795 nan 8.290 nan 0.000 0.517 656 T N -2.853 111.731 114.554 0.050 0.000 3.275 656 T HA 0.462 4.812 4.350 0.000 0.000 0.265 656 T C 0.337 175.082 174.700 0.076 0.000 0.978 656 T CA -0.532 61.596 62.100 0.048 0.000 0.923 656 T CB 0.193 69.077 68.868 0.027 0.000 1.126 656 T HN 0.582 nan 8.240 nan 0.000 0.538 657 Y N 2.379 122.652 120.300 -0.044 0.000 2.526 657 Y HA 0.295 4.845 4.550 0.000 0.000 0.330 657 Y C 0.442 176.299 175.900 -0.071 0.000 1.156 657 Y CA -0.963 57.103 58.100 -0.057 0.000 1.419 657 Y CB 0.243 38.668 38.460 -0.058 0.000 1.250 657 Y HN 0.288 nan 8.280 nan 0.000 0.540 658 D N 3.928 123.921 120.400 -0.678 0.000 2.384 658 D HA -0.022 4.618 4.640 0.000 0.000 0.244 658 D C -0.504 175.298 176.300 -0.831 0.000 1.251 658 D CA 0.049 53.692 54.000 -0.594 0.000 0.961 658 D CB 0.253 40.838 40.800 -0.359 0.000 1.116 658 D HN 0.650 nan 8.370 nan 0.000 0.484 659 Y N -1.036 119.062 120.300 -0.337 0.000 2.637 659 Y HA -0.095 4.456 4.550 0.000 0.000 0.407 659 Y C -2.280 173.467 175.900 -0.255 0.000 1.133 659 Y CA -1.259 56.700 58.100 -0.235 0.000 1.581 659 Y CB -1.189 37.171 38.460 -0.166 0.000 1.069 659 Y HN 0.064 nan 8.280 nan 0.000 0.488 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 660 P CB 0.000 31.700 31.700 0.001 0.000 0.726