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 1n3e_1_G DATA FIRST_RESID 503 DATA SEQUENCE TKYNKEFLLY LAGFVDGDGS IIAQIKPNQS YKFKHQLSLT FQVTQKTQRR DATA SEQUENCE WFLDKLVDEI GVGYVRDRGS VSDYILSEIK PLHNFLTQLQ PFLKLKQKQA DATA SEQUENCE NLVLKIIEQL PSAKESPDKF LEVCTWVDQI AALNDSKTRK TTSETVRAVL DATA SEQUENCE D 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 503 T HA 0.000 nan 4.350 nan 0.000 0.228 503 T C 0.000 174.566 174.700 -0.224 0.000 1.109 503 T CA 0.000 61.989 62.100 -0.186 0.000 1.349 503 T CB 0.000 68.790 68.868 -0.130 0.000 0.612 504 K N 2.809 123.082 120.400 -0.212 0.000 2.425 504 K HA 0.654 4.974 4.320 -0.000 0.000 0.259 504 K C -1.016 175.525 176.600 -0.099 0.000 0.978 504 K CA -0.652 55.581 56.287 -0.089 0.000 0.883 504 K CB 0.767 33.263 32.500 -0.008 0.000 1.110 504 K HN 0.425 nan 8.250 nan 0.000 0.436 505 Y N 1.757 122.130 120.300 0.121 0.000 2.314 505 Y HA 0.074 4.624 4.550 -0.000 0.000 0.334 505 Y C 0.831 176.822 175.900 0.151 0.000 1.266 505 Y CA -0.317 57.880 58.100 0.161 0.000 1.391 505 Y CB 0.483 39.123 38.460 0.300 0.000 1.306 505 Y HN 0.627 nan 8.280 nan 0.000 0.558 506 N N 1.585 120.498 118.700 0.355 0.000 2.470 506 N HA 0.009 4.749 4.740 -0.000 0.000 0.268 506 N C 0.837 176.494 175.510 0.245 0.000 1.136 506 N CA -0.056 53.135 53.050 0.235 0.000 0.961 506 N CB 0.820 39.405 38.487 0.163 0.000 1.067 506 N HN 0.659 nan 8.380 nan 0.000 0.468 507 K N 2.845 123.328 120.400 0.138 0.000 2.044 507 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 507 K C 0.898 177.445 176.600 -0.087 0.000 1.049 507 K CA 1.506 57.808 56.287 0.025 0.000 0.927 507 K CB 0.035 32.547 32.500 0.020 0.000 0.713 507 K HN 0.662 nan 8.250 nan 0.000 0.443 508 E N -0.282 119.916 120.200 -0.005 0.000 2.118 508 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 508 E C 1.908 178.534 176.600 0.044 0.000 0.992 508 E CA 1.342 57.737 56.400 -0.008 0.000 0.804 508 E CB -0.245 29.476 29.700 0.034 0.000 0.741 508 E HN 0.373 nan 8.360 nan 0.000 0.458 509 F N 1.575 121.512 119.950 -0.022 0.000 2.113 509 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 509 F C 2.065 177.880 175.800 0.026 0.000 1.103 509 F CA 1.147 59.157 58.000 0.016 0.000 1.248 509 F CB -0.347 38.678 39.000 0.042 0.000 0.999 509 F HN -0.121 nan 8.300 nan 0.000 0.475 510 L N -0.221 120.849 121.223 -0.255 0.000 2.046 510 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 510 L C 2.566 179.208 176.870 -0.379 0.000 1.077 510 L CA 1.240 55.867 54.840 -0.355 0.000 0.747 510 L CB -0.903 41.125 42.059 -0.052 0.000 0.896 510 L HN 0.226 nan 8.230 nan 0.000 0.432 511 L N -1.373 119.521 121.223 -0.550 0.000 2.012 511 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 511 L C 2.640 179.395 176.870 -0.192 0.000 1.073 511 L CA 1.635 56.165 54.840 -0.517 0.000 0.748 511 L CB -0.603 41.156 42.059 -0.500 0.000 0.891 511 L HN 0.210 nan 8.230 nan 0.000 0.431 512 Y N -0.216 119.952 120.300 -0.219 0.000 2.181 512 Y HA -0.280 4.270 4.550 -0.000 0.000 0.288 512 Y C 2.276 178.137 175.900 -0.065 0.000 1.146 512 Y CA 1.625 59.666 58.100 -0.098 0.000 1.164 512 Y CB -0.113 38.318 38.460 -0.049 0.000 0.982 512 Y HN 0.077 nan 8.280 nan 0.000 0.515 513 L N 0.638 121.802 121.223 -0.098 0.000 2.141 513 L HA 0.020 4.360 4.340 -0.000 0.000 0.209 513 L C 2.416 179.278 176.870 -0.014 0.000 1.094 513 L CA 1.866 56.656 54.840 -0.083 0.000 0.763 513 L CB -1.270 40.585 42.059 -0.341 0.000 0.908 513 L HN 0.282 nan 8.230 nan 0.000 0.437 514 A N -0.454 122.328 122.820 -0.064 0.000 1.908 514 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 514 A C 2.337 179.914 177.584 -0.012 0.000 1.181 514 A CA 1.635 53.675 52.037 0.004 0.000 0.627 514 A CB -1.548 17.490 19.000 0.062 0.000 0.818 514 A HN 0.503 nan 8.150 nan 0.000 0.445 515 G N -1.904 106.847 108.800 -0.081 0.000 2.408 515 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 515 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 515 G C 1.439 176.261 174.900 -0.130 0.000 1.150 515 G CA 1.047 46.077 45.100 -0.117 0.000 0.776 515 G HN 0.463 nan 8.290 nan 0.000 0.542 516 F N 0.754 120.548 119.950 -0.261 0.000 2.206 516 F HA 0.049 4.576 4.527 -0.000 0.000 0.298 516 F C 2.632 178.402 175.800 -0.050 0.000 1.090 516 F CA 0.762 58.657 58.000 -0.175 0.000 1.323 516 F CB 0.087 39.021 39.000 -0.110 0.000 1.028 516 F HN -0.007 nan 8.300 nan 0.000 0.492 517 V N 0.084 120.087 119.914 0.148 0.000 2.307 517 V HA -0.280 3.840 4.120 -0.000 0.000 0.245 517 V C 1.903 177.992 176.094 -0.007 0.000 1.045 517 V CA 2.151 64.532 62.300 0.136 0.000 1.024 517 V CB -0.599 31.396 31.823 0.288 0.000 0.651 517 V HN 0.215 nan 8.190 nan 0.000 0.449 518 D N 0.302 120.684 120.400 -0.030 0.000 2.265 518 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 518 D C 1.974 178.202 176.300 -0.121 0.000 0.977 518 D CA 1.459 55.423 54.000 -0.059 0.000 0.871 518 D CB -0.246 40.521 40.800 -0.055 0.000 0.925 518 D HN 0.506 nan 8.370 nan 0.000 0.485 519 G N -0.004 108.670 108.800 -0.210 0.000 2.557 519 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.213 519 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.213 519 G C 0.981 175.693 174.900 -0.313 0.000 1.221 519 G CA 0.232 45.155 45.100 -0.295 0.000 0.832 519 G HN 0.077 nan 8.290 nan 0.000 0.556 520 D N 0.356 120.490 120.400 -0.442 0.000 2.479 520 D HA 0.235 4.875 4.640 -0.000 0.000 0.218 520 D C 1.149 177.352 176.300 -0.161 0.000 1.177 520 D CA -0.028 53.782 54.000 -0.316 0.000 0.830 520 D CB 0.886 41.442 40.800 -0.407 0.000 1.014 520 D HN 0.267 nan 8.370 nan 0.000 0.503 521 G N -0.113 108.617 108.800 -0.116 0.000 2.535 521 G HA2 0.456 4.416 3.960 -0.000 0.000 0.303 521 G HA3 0.456 4.416 3.960 -0.000 0.000 0.303 521 G C -0.586 174.260 174.900 -0.090 0.000 1.237 521 G CA -0.322 44.735 45.100 -0.072 0.000 0.986 521 G HN 0.030 nan 8.290 nan 0.000 0.494 522 S N -1.008 114.613 115.700 -0.130 0.000 2.626 522 S HA 0.424 4.894 4.470 -0.000 0.000 0.275 522 S C -1.047 173.516 174.600 -0.061 0.000 1.175 522 S CA -0.663 57.487 58.200 -0.084 0.000 0.982 522 S CB 0.649 63.794 63.200 -0.091 0.000 1.093 522 S HN 0.454 nan 8.310 nan 0.000 0.472 523 I N 6.088 126.673 120.570 0.025 0.000 2.330 523 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 523 I C -0.496 175.649 176.117 0.047 0.000 1.025 523 I CA -0.441 60.913 61.300 0.090 0.000 1.197 523 I CB 0.906 38.990 38.000 0.140 0.000 1.358 523 I HN 0.532 nan 8.210 nan 0.000 0.467 524 I N 5.344 125.936 120.570 0.038 0.000 2.562 524 I HA 0.760 4.930 4.170 -0.000 0.000 0.301 524 I C 0.064 176.202 176.117 0.035 0.000 1.003 524 I CA -0.668 60.645 61.300 0.021 0.000 1.127 524 I CB 1.996 39.995 38.000 -0.002 0.000 1.304 524 I HN 0.534 nan 8.210 nan 0.000 0.446 525 A N 5.161 127.995 122.820 0.023 0.000 2.381 525 A HA 0.733 5.053 4.320 -0.000 0.000 0.299 525 A C -1.025 176.560 177.584 0.001 0.000 1.049 525 A CA -0.549 51.502 52.037 0.022 0.000 0.715 525 A CB 1.428 20.446 19.000 0.031 0.000 1.222 525 A HN 0.741 nan 8.150 nan 0.000 0.428 526 Q N 1.300 121.097 119.800 -0.006 0.000 2.423 526 Q HA 0.633 4.973 4.340 -0.000 0.000 0.278 526 Q C -1.347 174.632 176.000 -0.035 0.000 1.097 526 Q CA -0.704 55.088 55.803 -0.018 0.000 0.809 526 Q CB 2.789 31.524 28.738 -0.005 0.000 1.391 526 Q HN 0.681 nan 8.270 nan 0.000 0.428 527 I N 1.917 122.457 120.570 -0.050 0.000 2.359 527 I HA 0.288 4.458 4.170 -0.000 0.000 0.284 527 I C -0.540 175.580 176.117 0.005 0.000 1.018 527 I CA -0.483 60.781 61.300 -0.060 0.000 1.173 527 I CB 0.842 38.749 38.000 -0.155 0.000 1.326 527 I HN 0.260 nan 8.210 nan 0.000 0.462 528 K N 8.162 128.583 120.400 0.036 0.000 2.240 528 K HA 0.390 4.710 4.320 -0.000 0.000 0.271 528 K C -2.471 174.210 176.600 0.135 0.000 1.018 528 K CA -1.692 54.630 56.287 0.060 0.000 0.874 528 K CB 1.248 33.748 32.500 0.000 0.000 1.098 528 K HN 0.247 nan 8.250 nan 0.000 0.458 529 P HA 0.037 nan 4.420 nan 0.000 0.271 529 P C -0.955 176.383 177.300 0.063 0.000 1.220 529 P CA -0.094 63.110 63.100 0.173 0.000 0.768 529 P CB 0.572 32.386 31.700 0.190 0.000 0.848 530 N N 2.281 120.992 118.700 0.018 0.000 3.270 530 N HA 0.010 4.750 4.740 -0.000 0.000 0.227 530 N C 0.553 176.142 175.510 0.132 0.000 1.071 530 N CA -0.196 52.942 53.050 0.146 0.000 1.073 530 N CB 0.683 39.401 38.487 0.384 0.000 1.633 530 N HN -0.010 nan 8.380 nan 0.000 0.664 531 Q N 0.573 120.393 119.800 0.033 0.000 2.181 531 Q HA -0.016 4.324 4.340 -0.000 0.000 0.205 531 Q C 1.437 177.417 176.000 -0.034 0.000 0.980 531 Q CA 1.712 57.507 55.803 -0.012 0.000 0.862 531 Q CB -0.164 28.557 28.738 -0.029 0.000 0.905 531 Q HN 0.660 nan 8.270 nan 0.000 0.429 532 S N -0.914 114.742 115.700 -0.074 0.000 2.387 532 S HA -0.143 4.327 4.470 -0.000 0.000 0.230 532 S C -0.117 174.301 174.600 -0.303 0.000 1.035 532 S CA 0.608 58.671 58.200 -0.229 0.000 1.014 532 S CB -0.178 62.807 63.200 -0.358 0.000 0.836 532 S HN 0.347 nan 8.310 nan 0.000 0.466 533 Y N 1.931 122.186 120.300 -0.075 0.000 2.336 533 Y HA 0.222 4.772 4.550 -0.000 0.000 0.331 533 Y C 1.294 177.089 175.900 -0.176 0.000 1.211 533 Y CA -0.224 57.819 58.100 -0.096 0.000 1.346 533 Y CB 0.420 38.855 38.460 -0.041 0.000 1.271 533 Y HN 0.034 nan 8.280 nan 0.000 0.538 534 K N 1.347 121.676 120.400 -0.119 0.000 2.049 534 K HA -0.236 4.084 4.320 -0.000 0.000 0.219 534 K C 0.554 176.864 176.600 -0.483 0.000 1.056 534 K CA 2.202 58.245 56.287 -0.405 0.000 0.946 534 K CB -0.298 31.810 32.500 -0.653 0.000 0.723 534 K HN 0.627 nan 8.250 nan 0.000 0.453 535 F N 1.195 121.007 119.950 -0.229 0.000 2.660 535 F HA 0.242 4.769 4.527 -0.000 0.000 0.297 535 F C 0.192 175.885 175.800 -0.177 0.000 1.132 535 F CA -0.071 57.742 58.000 -0.313 0.000 1.372 535 F CB 0.593 39.104 39.000 -0.815 0.000 1.003 535 F HN 0.055 nan 8.300 nan 0.000 0.524 536 K N -0.909 119.488 120.400 -0.005 0.000 3.472 536 K HA -0.272 4.048 4.320 -0.000 0.000 0.315 536 K C -0.818 175.571 176.600 -0.351 0.000 1.320 536 K CA 0.924 57.130 56.287 -0.136 0.000 0.962 536 K CB -2.445 29.924 32.500 -0.218 0.000 1.251 536 K HN 0.504 nan 8.250 nan 0.000 0.443 537 H N -0.644 118.490 119.070 0.108 0.000 2.894 537 H HA 0.351 4.907 4.556 -0.000 0.000 0.367 537 H C -0.474 174.757 175.328 -0.161 0.000 1.144 537 H CA -0.714 55.359 56.048 0.043 0.000 1.180 537 H CB 1.856 31.751 29.762 0.221 0.000 1.758 537 H HN 0.106 nan 8.280 nan 0.000 0.541 538 Q N 3.693 123.289 119.800 -0.340 0.000 2.347 538 Q HA 0.324 4.664 4.340 -0.000 0.000 0.262 538 Q C -1.037 174.908 176.000 -0.091 0.000 0.980 538 Q CA -0.742 54.761 55.803 -0.499 0.000 0.867 538 Q CB 0.949 29.182 28.738 -0.843 0.000 1.242 538 Q HN 0.620 nan 8.270 nan 0.000 0.453 539 L N 2.744 123.988 121.223 0.035 0.000 2.455 539 L HA 0.200 4.540 4.340 -0.000 0.000 0.272 539 L C 0.135 177.014 176.870 0.015 0.000 1.174 539 L CA 0.171 55.019 54.840 0.013 0.000 0.869 539 L CB 1.159 43.227 42.059 0.016 0.000 1.130 539 L HN 0.581 nan 8.230 nan 0.000 0.474 540 S N 4.077 119.783 115.700 0.010 0.000 2.536 540 S HA 0.780 5.250 4.470 -0.000 0.000 0.287 540 S C -0.826 173.798 174.600 0.040 0.000 1.101 540 S CA -0.596 57.622 58.200 0.030 0.000 0.950 540 S CB 1.105 64.318 63.200 0.021 0.000 1.056 540 S HN 0.415 nan 8.310 nan 0.000 0.481 541 L N 3.007 124.267 121.223 0.061 0.000 2.386 541 L HA 0.687 5.027 4.340 -0.000 0.000 0.271 541 L C -0.684 176.232 176.870 0.077 0.000 0.993 541 L CA -0.581 54.303 54.840 0.073 0.000 0.819 541 L CB 2.608 44.725 42.059 0.098 0.000 1.294 541 L HN 0.561 nan 8.230 nan 0.000 0.414 542 T N 1.698 116.296 114.554 0.072 0.000 2.971 542 T HA 0.403 4.753 4.350 -0.000 0.000 0.304 542 T C -1.235 173.519 174.700 0.090 0.000 1.038 542 T CA -0.411 61.721 62.100 0.053 0.000 1.007 542 T CB 1.635 70.496 68.868 -0.012 0.000 1.055 542 T HN 0.316 nan 8.240 nan 0.000 0.451 543 F N 4.800 124.739 119.950 -0.018 0.000 2.388 543 F HA 0.606 5.133 4.527 -0.000 0.000 0.358 543 F C -0.052 175.716 175.800 -0.053 0.000 1.122 543 F CA -0.560 57.454 58.000 0.023 0.000 1.056 543 F CB 0.805 39.871 39.000 0.110 0.000 1.155 543 F HN 0.610 nan 8.300 nan 0.000 0.461 544 Q N 4.291 123.602 119.800 -0.814 0.000 2.451 544 Q HA 0.817 5.157 4.340 -0.000 0.000 0.281 544 Q C -2.212 173.460 176.000 -0.547 0.000 1.099 544 Q CA -1.229 54.192 55.803 -0.638 0.000 0.806 544 Q CB 2.696 31.237 28.738 -0.327 0.000 1.419 544 Q HN 0.432 nan 8.270 nan 0.000 0.427 545 V N 1.401 121.177 119.914 -0.230 0.000 2.577 545 V HA 0.514 4.634 4.120 -0.000 0.000 0.303 545 V C -0.697 175.430 176.094 0.056 0.000 1.042 545 V CA -0.526 61.775 62.300 0.002 0.000 0.872 545 V CB 1.966 33.925 31.823 0.228 0.000 0.998 545 V HN 0.958 nan 8.190 nan 0.000 0.423 546 T N 4.291 118.871 114.554 0.044 0.000 2.859 546 T HA 0.739 5.089 4.350 -0.000 0.000 0.281 546 T C -0.680 174.057 174.700 0.061 0.000 1.005 546 T CA -0.498 61.618 62.100 0.027 0.000 1.025 546 T CB 1.721 70.576 68.868 -0.021 0.000 0.977 546 T HN 0.658 nan 8.240 nan 0.000 0.458 547 Q N 1.272 121.095 119.800 0.038 0.000 2.426 547 Q HA 0.340 4.680 4.340 -0.000 0.000 0.278 547 Q C -1.054 174.943 176.000 -0.005 0.000 1.007 547 Q CA -0.777 55.035 55.803 0.014 0.000 0.850 547 Q CB 1.642 30.380 28.738 -0.001 0.000 1.427 547 Q HN 0.591 nan 8.270 nan 0.000 0.391 548 K N 0.833 121.224 120.400 -0.016 0.000 2.527 548 K HA 0.004 4.324 4.320 -0.000 0.000 0.278 548 K C 0.031 176.634 176.600 0.005 0.000 0.981 548 K CA 0.967 57.251 56.287 -0.004 0.000 1.009 548 K CB 0.479 32.977 32.500 -0.003 0.000 0.895 548 K HN 0.783 nan 8.250 nan 0.000 0.493 549 T N 3.323 117.889 114.554 0.021 0.000 2.881 549 T HA -0.180 4.170 4.350 -0.000 0.000 0.270 549 T C 1.422 176.157 174.700 0.059 0.000 1.068 549 T CA 1.730 63.852 62.100 0.037 0.000 1.131 549 T CB -0.129 68.764 68.868 0.042 0.000 0.871 549 T HN 0.736 nan 8.240 nan 0.000 0.479 550 Q N 0.854 120.692 119.800 0.064 0.000 2.437 550 Q HA 0.055 4.395 4.340 -0.000 0.000 0.210 550 Q C 1.717 177.815 176.000 0.162 0.000 0.972 550 Q CA 0.923 56.791 55.803 0.108 0.000 0.903 550 Q CB -0.169 28.627 28.738 0.096 0.000 0.967 550 Q HN 0.303 nan 8.270 nan 0.000 0.486 551 R N 0.672 121.207 120.500 0.059 0.000 2.507 551 R HA 0.186 4.526 4.340 -0.000 0.000 0.298 551 R C 1.506 177.621 176.300 -0.308 0.000 0.999 551 R CA -0.067 55.970 56.100 -0.105 0.000 1.082 551 R CB 0.233 30.420 30.300 -0.187 0.000 1.246 551 R HN 0.291 nan 8.270 nan 0.000 0.553 552 R N 1.462 121.930 120.500 -0.053 0.000 2.159 552 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 552 R C 1.711 178.003 176.300 -0.013 0.000 1.131 552 R CA 1.742 57.831 56.100 -0.018 0.000 0.982 552 R CB -0.389 29.950 30.300 0.064 0.000 0.868 552 R HN 0.449 nan 8.270 nan 0.000 0.453 553 W N -0.102 121.260 121.300 0.105 0.000 2.331 553 W HA -0.245 4.415 4.660 -0.000 0.000 0.291 553 W C 1.428 178.001 176.519 0.091 0.000 1.214 553 W CA 0.461 57.854 57.345 0.079 0.000 1.228 553 W CB -1.169 28.331 29.460 0.067 0.000 1.135 553 W HN 0.089 nan 8.180 nan 0.000 0.537 554 F N 1.968 121.302 119.950 -1.028 0.000 2.186 554 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 554 F C 2.436 177.976 175.800 -0.434 0.000 1.090 554 F CA 2.013 59.403 58.000 -1.016 0.000 1.307 554 F CB -0.478 37.690 39.000 -1.388 0.000 1.019 554 F HN -0.273 nan 8.300 nan 0.000 0.489 555 L N -0.340 120.827 121.223 -0.095 0.000 2.109 555 L HA -0.169 4.170 4.340 -0.000 0.000 0.207 555 L C 2.053 178.862 176.870 -0.103 0.000 1.086 555 L CA 1.019 55.824 54.840 -0.058 0.000 0.760 555 L CB -0.845 41.252 42.059 0.063 0.000 0.910 555 L HN 0.067 nan 8.230 nan 0.000 0.437 556 D N 0.430 120.811 120.400 -0.032 0.000 2.117 556 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 556 D C 2.129 178.395 176.300 -0.056 0.000 0.987 556 D CA 1.051 55.058 54.000 0.012 0.000 0.829 556 D CB -0.097 40.755 40.800 0.086 0.000 0.961 556 D HN 0.171 nan 8.370 nan 0.000 0.460 557 K N 0.979 121.318 120.400 -0.101 0.000 2.209 557 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 557 K C 2.190 178.634 176.600 -0.261 0.000 1.048 557 K CA 0.450 56.647 56.287 -0.150 0.000 0.940 557 K CB -0.158 32.253 32.500 -0.148 0.000 0.729 557 K HN 0.206 nan 8.250 nan 0.000 0.451 558 L N 0.408 121.408 121.223 -0.373 0.000 2.072 558 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 558 L C 2.457 179.074 176.870 -0.422 0.000 1.079 558 L CA 0.508 55.076 54.840 -0.454 0.000 0.752 558 L CB -0.349 41.278 42.059 -0.721 0.000 0.906 558 L HN -0.084 nan 8.230 nan 0.000 0.436 559 V N 0.103 119.839 119.914 -0.296 0.000 2.332 559 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 559 V C 2.145 178.215 176.094 -0.040 0.000 1.055 559 V CA 2.015 64.280 62.300 -0.060 0.000 1.038 559 V CB -0.546 31.325 31.823 0.080 0.000 0.651 559 V HN 0.465 nan 8.190 nan 0.000 0.450 560 D N -0.532 119.824 120.400 -0.073 0.000 2.097 560 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 560 D C 2.283 178.520 176.300 -0.105 0.000 0.989 560 D CA 1.114 55.072 54.000 -0.069 0.000 0.827 560 D CB -0.198 40.558 40.800 -0.074 0.000 0.966 560 D HN 0.446 nan 8.370 nan 0.000 0.456 561 E N 0.351 120.445 120.200 -0.176 0.000 2.046 561 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 561 E C 2.479 179.056 176.600 -0.039 0.000 0.982 561 E CA 0.327 56.571 56.400 -0.261 0.000 0.800 561 E CB -0.048 29.274 29.700 -0.629 0.000 0.756 561 E HN 0.354 nan 8.360 nan 0.000 0.449 562 I N 0.077 120.693 120.570 0.077 0.000 2.546 562 I HA -0.092 4.078 4.170 -0.000 0.000 0.255 562 I C 1.480 177.704 176.117 0.179 0.000 1.163 562 I CA 0.809 62.315 61.300 0.344 0.000 1.457 562 I CB -0.235 37.822 38.000 0.095 0.000 1.092 562 I HN 0.187 nan 8.210 nan 0.000 0.434 563 G N 1.626 110.466 108.800 0.068 0.000 2.176 563 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.252 563 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.252 563 G C -0.052 174.899 174.900 0.085 0.000 1.024 563 G CA 0.431 45.557 45.100 0.044 0.000 0.755 563 G HN 0.367 nan 8.290 nan 0.000 0.507 564 V N -1.953 118.045 119.914 0.141 0.000 3.279 564 V HA 0.834 4.954 4.120 -0.000 0.000 0.281 564 V C 0.515 176.764 176.094 0.257 0.000 1.601 564 V CA 1.200 63.600 62.300 0.166 0.000 1.044 564 V CB 1.680 33.590 31.823 0.145 0.000 1.205 564 V HN 2.492 nan 8.190 nan 0.000 0.464 565 G N 2.242 111.188 108.800 0.244 0.000 2.710 565 G HA2 0.266 4.226 3.960 -0.000 0.000 0.668 565 G HA3 0.266 4.226 3.960 -0.000 0.000 0.668 565 G C -1.332 173.778 174.900 0.349 0.000 1.320 565 G CA 0.609 45.841 45.100 0.220 0.000 0.860 565 G HN 2.476 nan 8.290 nan 0.000 0.538 566 Y N -4.123 116.211 120.300 0.056 0.000 2.764 566 Y HA 0.756 5.306 4.550 -0.000 0.000 0.331 566 Y C -0.586 175.382 175.900 0.112 0.000 1.280 566 Y CA -1.312 56.855 58.100 0.111 0.000 1.065 566 Y CB 0.791 39.280 38.460 0.047 0.000 1.319 566 Y HN 0.968 nan 8.280 nan 0.000 0.453 567 V N 2.625 122.665 119.914 0.210 0.000 2.417 567 V HA 0.677 4.797 4.120 -0.000 0.000 0.291 567 V C -0.560 175.639 176.094 0.174 0.000 1.024 567 V CA -0.670 61.693 62.300 0.105 0.000 0.861 567 V CB 1.223 33.129 31.823 0.138 0.000 0.985 567 V HN 0.853 nan 8.190 nan 0.000 0.436 568 R N 2.541 123.086 120.500 0.074 0.000 2.664 568 R HA 0.731 5.071 4.340 -0.000 0.000 0.286 568 R C -1.230 175.114 176.300 0.074 0.000 0.967 568 R CA -0.612 55.568 56.100 0.134 0.000 0.933 568 R CB 1.293 31.687 30.300 0.158 0.000 1.146 568 R HN 0.488 nan 8.270 nan 0.000 0.468 569 D N 2.070 122.515 120.400 0.076 0.000 2.278 569 D HA 0.283 4.923 4.640 -0.000 0.000 0.245 569 D C -0.332 175.994 176.300 0.043 0.000 1.052 569 D CA -0.496 53.536 54.000 0.054 0.000 0.834 569 D CB 1.791 42.624 40.800 0.056 0.000 1.194 569 D HN 0.734 nan 8.370 nan 0.000 0.481 570 R N 1.294 121.813 120.500 0.031 0.000 2.782 570 R HA 0.540 4.880 4.340 -0.000 0.000 0.293 570 R C 0.734 177.047 176.300 0.021 0.000 1.333 570 R CA -0.692 55.423 56.100 0.025 0.000 1.479 570 R CB 0.312 30.623 30.300 0.017 0.000 1.306 570 R HN 0.549 nan 8.270 nan 0.000 0.654 571 G N 1.426 110.241 108.800 0.024 0.000 2.650 571 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.264 571 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.264 571 G C 0.787 175.701 174.900 0.023 0.000 1.263 571 G CA 0.227 45.340 45.100 0.022 0.000 0.960 571 G HN 0.550 nan 8.290 nan 0.000 0.548 572 S N -0.297 115.413 115.700 0.018 0.000 2.522 572 S HA 0.483 4.953 4.470 -0.000 0.000 0.227 572 S C 0.789 175.399 174.600 0.017 0.000 0.986 572 S CA 1.330 59.541 58.200 0.018 0.000 0.929 572 S CB 0.349 63.557 63.200 0.013 0.000 0.769 572 S HN 1.348 nan 8.310 nan 0.000 0.529 573 V N 0.765 120.688 119.914 0.015 0.000 2.914 573 V HA 0.674 4.794 4.120 -0.000 0.000 0.314 573 V C -0.337 175.766 176.094 0.016 0.000 1.084 573 V CA -0.606 61.700 62.300 0.011 0.000 0.963 573 V CB 2.266 34.090 31.823 0.002 0.000 1.025 573 V HN 0.330 nan 8.190 nan 0.000 0.432 574 S N 1.369 117.078 115.700 0.016 0.000 2.667 574 S HA 0.764 5.234 4.470 -0.000 0.000 0.292 574 S C -1.724 172.884 174.600 0.013 0.000 1.126 574 S CA -0.809 57.404 58.200 0.022 0.000 0.881 574 S CB 2.050 65.271 63.200 0.036 0.000 1.132 574 S HN 0.875 nan 8.310 nan 0.000 0.492 575 D N 0.311 120.711 120.400 0.000 0.000 2.947 575 D HA 0.317 4.957 4.640 -0.000 0.000 0.224 575 D C -1.684 174.586 176.300 -0.051 0.000 1.230 575 D CA -0.488 53.495 54.000 -0.029 0.000 0.871 575 D CB 1.033 41.780 40.800 -0.088 0.000 1.671 575 D HN 0.434 nan 8.370 nan 0.000 0.507 576 Y N 2.121 122.341 120.300 -0.132 0.000 2.316 576 Y HA 0.581 5.131 4.550 -0.000 0.000 0.331 576 Y C -1.366 174.374 175.900 -0.267 0.000 1.083 576 Y CA -0.445 57.551 58.100 -0.173 0.000 1.206 576 Y CB 0.394 38.800 38.460 -0.090 0.000 1.195 576 Y HN 0.341 nan 8.280 nan 0.000 0.497 577 I N 6.966 126.835 120.570 -1.168 0.000 2.498 577 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 577 I C -1.358 174.159 176.117 -0.999 0.000 1.032 577 I CA -0.617 60.090 61.300 -0.989 0.000 1.073 577 I CB 1.976 39.443 38.000 -0.887 0.000 1.251 577 I HN 0.670 nan 8.210 nan 0.000 0.426 578 L N 5.767 126.670 121.223 -0.534 0.000 2.427 578 L HA 0.457 4.797 4.340 -0.000 0.000 0.264 578 L C -0.021 176.851 176.870 0.003 0.000 0.989 578 L CA 0.187 54.911 54.840 -0.193 0.000 0.865 578 L CB 1.543 43.600 42.059 -0.004 0.000 1.209 578 L HN 0.656 nan 8.230 nan 0.000 0.430 579 S N 1.438 117.163 115.700 0.043 0.000 2.524 579 S HA 0.147 4.617 4.470 -0.000 0.000 0.222 579 S C 0.364 175.029 174.600 0.108 0.000 1.040 579 S CA -0.257 57.993 58.200 0.085 0.000 0.915 579 S CB 0.353 63.605 63.200 0.086 0.000 0.831 579 S HN 0.596 nan 8.310 nan 0.000 0.492 580 E N 1.668 121.936 120.200 0.113 0.000 2.606 580 E HA -0.034 4.316 4.350 -0.000 0.000 0.248 580 E C 0.595 177.270 176.600 0.124 0.000 1.005 580 E CA -0.239 56.228 56.400 0.113 0.000 0.946 580 E CB 0.336 30.102 29.700 0.110 0.000 0.928 580 E HN 0.128 nan 8.360 nan 0.000 0.494 581 I N 4.873 125.514 120.570 0.119 0.000 2.145 581 I HA -0.349 3.821 4.170 -0.000 0.000 0.244 581 I C 2.295 178.501 176.117 0.148 0.000 1.075 581 I CA 1.764 63.143 61.300 0.131 0.000 1.332 581 I CB -0.447 37.618 38.000 0.109 0.000 1.033 581 I HN 0.443 nan 8.210 nan 0.000 0.410 582 K N 1.024 121.495 120.400 0.119 0.000 2.002 582 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 582 K C -0.700 175.999 176.600 0.165 0.000 1.048 582 K CA 1.795 58.153 56.287 0.117 0.000 0.930 582 K CB -1.561 30.988 32.500 0.081 0.000 0.714 582 K HN 0.236 nan 8.250 nan 0.000 0.438 583 P HA -0.120 nan 4.420 nan 0.000 0.221 583 P C 1.410 178.852 177.300 0.237 0.000 1.150 583 P CA 0.817 64.029 63.100 0.186 0.000 0.800 583 P CB 0.042 31.834 31.700 0.155 0.000 0.787 584 L N 0.049 121.401 121.223 0.216 0.000 2.017 584 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 584 L C 2.690 179.706 176.870 0.242 0.000 1.073 584 L CA 1.915 56.894 54.840 0.231 0.000 0.745 584 L CB -1.732 40.447 42.059 0.199 0.000 0.894 584 L HN 0.001 nan 8.230 nan 0.000 0.432 585 H N -0.531 118.622 119.070 0.139 0.000 2.353 585 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 585 H C 2.039 177.430 175.328 0.105 0.000 1.090 585 H CA 2.000 58.110 56.048 0.103 0.000 1.327 585 H CB -0.031 29.782 29.762 0.084 0.000 1.383 585 H HN 0.529 nan 8.280 nan 0.000 0.508 586 N N 0.020 118.891 118.700 0.286 0.000 2.166 586 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 586 N C 1.977 177.622 175.510 0.224 0.000 1.019 586 N CA 1.395 54.589 53.050 0.241 0.000 0.856 586 N CB -0.617 38.018 38.487 0.247 0.000 0.993 586 N HN 0.271 nan 8.380 nan 0.000 0.426 587 F N 0.891 120.905 119.950 0.106 0.000 2.060 587 F HA 0.074 4.601 4.527 -0.000 0.000 0.295 587 F C 1.858 177.583 175.800 -0.125 0.000 1.120 587 F CA 1.206 59.229 58.000 0.038 0.000 1.205 587 F CB -0.504 38.467 39.000 -0.048 0.000 0.986 587 F HN 0.037 nan 8.300 nan 0.000 0.470 588 L N -0.237 120.840 121.223 -0.243 0.000 2.127 588 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 588 L C 2.280 178.939 176.870 -0.353 0.000 1.089 588 L CA 1.657 56.270 54.840 -0.378 0.000 0.757 588 L CB -1.182 40.785 42.059 -0.154 0.000 0.899 588 L HN 0.228 nan 8.230 nan 0.000 0.434 589 T N -0.833 113.542 114.554 -0.298 0.000 2.746 589 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 589 T C 1.847 176.414 174.700 -0.221 0.000 1.039 589 T CA 1.307 63.253 62.100 -0.257 0.000 1.142 589 T CB -0.111 68.641 68.868 -0.195 0.000 0.866 589 T HN 0.444 nan 8.240 nan 0.000 0.444 590 Q N -0.151 119.532 119.800 -0.195 0.000 2.311 590 Q HA 0.164 4.504 4.340 -0.000 0.000 0.203 590 Q C 2.067 177.926 176.000 -0.235 0.000 0.954 590 Q CA 0.504 56.226 55.803 -0.136 0.000 0.885 590 Q CB -0.062 28.706 28.738 0.050 0.000 0.963 590 Q HN 0.321 nan 8.270 nan 0.000 0.471 591 L N 0.433 121.383 121.223 -0.455 0.000 2.202 591 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 591 L C 2.372 179.058 176.870 -0.307 0.000 1.083 591 L CA 1.241 55.829 54.840 -0.420 0.000 0.790 591 L CB -0.342 41.224 42.059 -0.822 0.000 0.942 591 L HN 0.099 nan 8.230 nan 0.000 0.452 592 Q N 0.608 120.209 119.800 -0.333 0.000 2.165 592 Q HA -0.250 4.090 4.340 -0.000 0.000 0.215 592 Q C -0.584 175.231 176.000 -0.307 0.000 1.010 592 Q CA 3.024 58.666 55.803 -0.267 0.000 0.896 592 Q CB -1.664 26.928 28.738 -0.244 0.000 0.956 592 Q HN 0.345 nan 8.270 nan 0.000 0.413 593 P HA -0.098 nan 4.420 nan 0.000 0.225 593 P C 0.429 177.342 177.300 -0.646 0.000 1.148 593 P CA 1.128 63.851 63.100 -0.628 0.000 0.779 593 P CB -0.250 30.922 31.700 -0.880 0.000 0.780 594 F N -2.186 117.702 119.950 -0.103 0.000 2.731 594 F HA 0.205 4.732 4.527 -0.000 0.000 0.298 594 F C 1.146 176.896 175.800 -0.083 0.000 1.106 594 F CA -0.518 57.430 58.000 -0.088 0.000 1.329 594 F CB -0.811 38.130 39.000 -0.097 0.000 1.100 594 F HN -0.247 nan 8.300 nan 0.000 0.592 595 L N 0.938 122.166 121.223 0.009 0.000 2.439 595 L HA 0.122 4.462 4.340 -0.000 0.000 0.269 595 L C 1.215 178.076 176.870 -0.015 0.000 1.179 595 L CA 0.286 55.125 54.840 -0.003 0.000 0.828 595 L CB 0.859 42.900 42.059 -0.031 0.000 1.106 595 L HN 0.080 nan 8.230 nan 0.000 0.467 596 K N 2.008 122.401 120.400 -0.011 0.000 2.362 596 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 596 K C 1.563 178.148 176.600 -0.025 0.000 1.198 596 K CA 0.241 56.517 56.287 -0.019 0.000 0.908 596 K CB 0.307 32.799 32.500 -0.013 0.000 1.236 596 K HN 0.459 nan 8.250 nan 0.000 0.487 597 L N 0.955 122.163 121.223 -0.025 0.000 2.202 597 L HA 0.031 4.371 4.340 -0.000 0.000 0.205 597 L C 1.108 177.964 176.870 -0.023 0.000 1.083 597 L CA 1.070 55.894 54.840 -0.028 0.000 0.790 597 L CB 0.043 42.081 42.059 -0.035 0.000 0.942 597 L HN 0.008 nan 8.230 nan 0.000 0.452 598 K N -0.321 120.070 120.400 -0.014 0.000 2.593 598 K HA 0.074 4.394 4.320 -0.000 0.000 0.208 598 K C 1.261 177.854 176.600 -0.012 0.000 1.051 598 K CA -0.142 56.142 56.287 -0.005 0.000 1.111 598 K CB 0.661 33.173 32.500 0.020 0.000 0.849 598 K HN 0.140 nan 8.250 nan 0.000 0.479 599 Q N 1.618 121.399 119.800 -0.032 0.000 2.079 599 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 599 Q C 1.289 177.253 176.000 -0.060 0.000 0.974 599 Q CA 1.514 57.284 55.803 -0.055 0.000 0.840 599 Q CB 0.294 28.992 28.738 -0.067 0.000 0.898 599 Q HN 0.196 nan 8.270 nan 0.000 0.430 600 K N 0.124 120.493 120.400 -0.052 0.000 2.057 600 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 600 K C 2.201 178.771 176.600 -0.049 0.000 1.050 600 K CA 1.452 57.703 56.287 -0.059 0.000 0.935 600 K CB -0.024 32.444 32.500 -0.053 0.000 0.715 600 K HN 0.337 nan 8.250 nan 0.000 0.439 601 Q N 0.604 120.388 119.800 -0.027 0.000 2.224 601 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 601 Q C 1.986 177.984 176.000 -0.003 0.000 0.970 601 Q CA 1.486 57.283 55.803 -0.010 0.000 0.865 601 Q CB -0.427 28.316 28.738 0.008 0.000 0.922 601 Q HN 0.251 nan 8.270 nan 0.000 0.445 602 A N 2.309 125.122 122.820 -0.012 0.000 1.877 602 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 602 A C 1.982 179.532 177.584 -0.056 0.000 1.186 602 A CA 1.521 53.545 52.037 -0.021 0.000 0.620 602 A CB -0.493 18.476 19.000 -0.052 0.000 0.822 602 A HN 0.363 nan 8.150 nan 0.000 0.443 603 N N 0.175 118.827 118.700 -0.079 0.000 2.166 603 N HA -0.087 4.653 4.740 -0.000 0.000 0.186 603 N C 1.697 177.145 175.510 -0.103 0.000 1.019 603 N CA 1.266 54.255 53.050 -0.103 0.000 0.856 603 N CB -0.486 37.931 38.487 -0.117 0.000 0.993 603 N HN 0.495 nan 8.380 nan 0.000 0.426 604 L N 0.526 121.695 121.223 -0.089 0.000 2.046 604 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 604 L C 2.256 179.122 176.870 -0.006 0.000 1.077 604 L CA 0.776 55.563 54.840 -0.088 0.000 0.747 604 L CB -0.375 41.655 42.059 -0.048 0.000 0.896 604 L HN -0.035 nan 8.230 nan 0.000 0.432 605 V N -0.556 119.370 119.914 0.020 0.000 2.358 605 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 605 V C 2.371 178.510 176.094 0.075 0.000 1.047 605 V CA 1.192 63.532 62.300 0.066 0.000 1.035 605 V CB -0.324 31.544 31.823 0.074 0.000 0.658 605 V HN 0.254 nan 8.190 nan 0.000 0.452 606 L N 0.142 121.375 121.223 0.016 0.000 2.046 606 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 606 L C 2.367 179.294 176.870 0.095 0.000 1.077 606 L CA 1.886 56.737 54.840 0.019 0.000 0.747 606 L CB -1.068 40.919 42.059 -0.120 0.000 0.896 606 L HN 0.330 nan 8.230 nan 0.000 0.432 607 K N -0.531 119.877 120.400 0.013 0.000 2.148 607 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 607 K C 2.109 178.808 176.600 0.165 0.000 1.050 607 K CA 0.983 57.260 56.287 -0.016 0.000 0.942 607 K CB 0.019 32.357 32.500 -0.270 0.000 0.724 607 K HN 0.262 nan 8.250 nan 0.000 0.446 608 I N 0.847 121.558 120.570 0.234 0.000 2.233 608 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 608 I C 2.190 178.445 176.117 0.230 0.000 1.093 608 I CA 0.991 62.497 61.300 0.343 0.000 1.380 608 I CB -0.160 37.990 38.000 0.250 0.000 1.067 608 I HN 0.150 nan 8.210 nan 0.000 0.413 609 I N 0.759 121.447 120.570 0.196 0.000 2.163 609 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 609 I C 2.318 178.521 176.117 0.143 0.000 1.085 609 I CA 1.629 63.035 61.300 0.177 0.000 1.347 609 I CB -0.392 37.753 38.000 0.242 0.000 1.044 609 I HN 0.230 nan 8.210 nan 0.000 0.408 610 E N -0.046 120.250 120.200 0.160 0.000 2.267 610 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 610 E C 1.841 178.512 176.600 0.118 0.000 0.998 610 E CA 0.872 57.334 56.400 0.104 0.000 0.830 610 E CB 0.060 29.834 29.700 0.123 0.000 0.751 610 E HN 0.313 nan 8.360 nan 0.000 0.491 611 Q N -0.379 119.526 119.800 0.174 0.000 2.282 611 Q HA 0.151 4.491 4.340 -0.000 0.000 0.206 611 Q C 1.468 177.542 176.000 0.125 0.000 0.878 611 Q CA 0.003 55.913 55.803 0.179 0.000 0.944 611 Q CB 0.325 29.253 28.738 0.315 0.000 1.100 611 Q HN 0.256 nan 8.270 nan 0.000 0.509 612 L N 0.495 121.788 121.223 0.118 0.000 2.042 612 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 612 L C -0.783 176.157 176.870 0.117 0.000 1.076 612 L CA 1.243 56.152 54.840 0.115 0.000 0.749 612 L CB -1.449 40.678 42.059 0.114 0.000 0.893 612 L HN 0.221 nan 8.230 nan 0.000 0.432 613 P HA -0.190 nan 4.420 nan 0.000 0.212 613 P C 1.785 179.142 177.300 0.096 0.000 1.178 613 P CA 2.025 65.177 63.100 0.086 0.000 0.915 613 P CB -0.078 31.660 31.700 0.064 0.000 0.788 614 S N -0.827 114.926 115.700 0.089 0.000 2.474 614 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 614 S C 1.931 176.595 174.600 0.106 0.000 0.997 614 S CA 0.925 59.177 58.200 0.087 0.000 0.949 614 S CB -1.202 62.041 63.200 0.072 0.000 0.766 614 S HN 0.133 nan 8.310 nan 0.000 0.517 615 A N 1.619 124.514 122.820 0.125 0.000 2.167 615 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 615 A C 2.100 179.882 177.584 0.330 0.000 1.151 615 A CA 0.375 52.515 52.037 0.171 0.000 0.735 615 A CB -0.196 18.881 19.000 0.128 0.000 0.802 615 A HN 0.410 nan 8.150 nan 0.000 0.467 616 K N 0.051 120.618 120.400 0.279 0.000 2.305 616 K HA -0.008 4.312 4.320 -0.000 0.000 0.199 616 K C 1.268 178.059 176.600 0.317 0.000 1.047 616 K CA 0.812 57.286 56.287 0.312 0.000 0.976 616 K CB 0.088 32.683 32.500 0.159 0.000 0.765 616 K HN 0.653 nan 8.250 nan 0.000 0.474 617 E N 1.366 121.705 120.200 0.231 0.000 1.997 617 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 617 E C 0.850 177.604 176.600 0.256 0.000 0.990 617 E CA 0.898 57.407 56.400 0.182 0.000 0.845 617 E CB -0.094 29.674 29.700 0.113 0.000 0.795 617 E HN 0.134 nan 8.360 nan 0.000 0.479 618 S N 0.716 116.521 115.700 0.175 0.000 2.610 618 S HA 0.159 4.629 4.470 -0.000 0.000 0.273 618 S C -2.213 172.400 174.600 0.021 0.000 1.274 618 S CA -1.375 56.907 58.200 0.136 0.000 1.023 618 S CB 1.559 64.793 63.200 0.057 0.000 0.962 618 S HN -0.172 nan 8.310 nan 0.000 0.523 619 P HA 0.037 nan 4.420 nan 0.000 0.221 619 P C 0.153 177.301 177.300 -0.254 0.000 1.150 619 P CA 0.984 63.840 63.100 -0.407 0.000 0.800 619 P CB -0.035 31.611 31.700 -0.090 0.000 0.787 620 D N -0.922 119.408 120.400 -0.116 0.000 2.194 620 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 620 D C 1.774 178.006 176.300 -0.114 0.000 0.964 620 D CA 0.860 54.804 54.000 -0.094 0.000 0.846 620 D CB -0.174 40.596 40.800 -0.051 0.000 0.962 620 D HN 0.148 nan 8.370 nan 0.000 0.490 621 K N -0.206 120.139 120.400 -0.091 0.000 2.062 621 K HA -0.064 4.256 4.320 -0.000 0.000 0.205 621 K C 1.755 178.258 176.600 -0.162 0.000 1.051 621 K CA 0.495 56.719 56.287 -0.105 0.000 0.941 621 K CB -0.146 32.338 32.500 -0.027 0.000 0.719 621 K HN 0.102 nan 8.250 nan 0.000 0.440 622 F N 2.130 121.888 119.950 -0.320 0.000 2.069 622 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 622 F C 2.040 177.625 175.800 -0.357 0.000 1.113 622 F CA 1.250 59.036 58.000 -0.357 0.000 1.214 622 F CB -0.381 38.254 39.000 -0.608 0.000 0.978 622 F HN -0.096 nan 8.300 nan 0.000 0.474 623 L N 0.296 121.398 121.223 -0.201 0.000 2.079 623 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 623 L C 2.464 179.113 176.870 -0.368 0.000 1.081 623 L CA 2.152 56.837 54.840 -0.260 0.000 0.752 623 L CB -0.685 41.289 42.059 -0.142 0.000 0.896 623 L HN 0.384 nan 8.230 nan 0.000 0.433 624 E N -0.702 119.265 120.200 -0.389 0.000 2.077 624 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 624 E C 2.106 178.128 176.600 -0.963 0.000 0.989 624 E CA 1.729 57.825 56.400 -0.505 0.000 0.800 624 E CB -0.013 29.442 29.700 -0.408 0.000 0.746 624 E HN 0.435 nan 8.360 nan 0.000 0.452 625 V N 0.695 119.991 119.914 -1.030 0.000 2.332 625 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 625 V C 2.489 178.144 176.094 -0.732 0.000 1.055 625 V CA 1.661 63.256 62.300 -1.175 0.000 1.038 625 V CB -0.479 30.905 31.823 -0.732 0.000 0.651 625 V HN 0.547 nan 8.190 nan 0.000 0.450 626 C N -0.683 118.227 119.300 -0.650 0.000 2.419 626 C HA -0.142 4.318 4.460 -0.000 0.000 0.283 626 C C 2.894 177.712 174.990 -0.286 0.000 1.373 626 C CA 1.510 60.251 59.018 -0.462 0.000 1.781 626 C CB -1.389 26.060 27.740 -0.485 0.000 1.886 626 C HN 0.605 nan 8.230 nan 0.000 0.520 627 T N -0.434 113.925 114.554 -0.325 0.000 2.904 627 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 627 T C 1.437 176.188 174.700 0.084 0.000 1.059 627 T CA 1.140 63.161 62.100 -0.132 0.000 1.137 627 T CB -0.186 68.602 68.868 -0.133 0.000 0.879 627 T HN 0.644 nan 8.240 nan 0.000 0.467 628 W N 0.837 122.081 121.300 -0.093 0.000 2.436 628 W HA 0.112 4.772 4.660 -0.000 0.000 0.284 628 W C 2.430 178.907 176.519 -0.071 0.000 1.225 628 W CA 0.017 57.319 57.345 -0.071 0.000 1.271 628 W CB -1.637 27.784 29.460 -0.065 0.000 1.114 628 W HN 0.152 nan 8.180 nan 0.000 0.559 629 V N 0.438 120.412 119.914 0.101 0.000 2.667 629 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 629 V C 1.736 177.838 176.094 0.013 0.000 1.065 629 V CA 2.366 64.686 62.300 0.033 0.000 1.083 629 V CB -0.377 31.425 31.823 -0.036 0.000 0.692 629 V HN -0.129 nan 8.190 nan 0.000 0.468 630 D N 0.141 120.542 120.400 0.001 0.000 2.117 630 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 630 D C 2.287 178.597 176.300 0.016 0.000 0.987 630 D CA 1.857 55.854 54.000 -0.005 0.000 0.829 630 D CB -0.222 40.570 40.800 -0.013 0.000 0.961 630 D HN 0.639 nan 8.370 nan 0.000 0.460 631 Q N 0.145 119.973 119.800 0.046 0.000 2.050 631 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 631 Q C 2.512 178.523 176.000 0.019 0.000 0.980 631 Q CA 0.833 56.658 55.803 0.036 0.000 0.840 631 Q CB -0.082 28.688 28.738 0.053 0.000 0.898 631 Q HN 0.327 nan 8.270 nan 0.000 0.424 632 I N 0.644 121.231 120.570 0.028 0.000 2.208 632 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 632 I C 2.333 178.454 176.117 0.006 0.000 1.097 632 I CA 1.133 62.443 61.300 0.017 0.000 1.363 632 I CB -0.323 37.694 38.000 0.029 0.000 1.051 632 I HN 0.174 nan 8.210 nan 0.000 0.413 633 A N 0.316 123.138 122.820 0.004 0.000 2.015 633 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 633 A C 2.473 180.052 177.584 -0.007 0.000 1.163 633 A CA 1.489 53.523 52.037 -0.005 0.000 0.646 633 A CB -0.613 18.381 19.000 -0.009 0.000 0.806 633 A HN 0.429 nan 8.150 nan 0.000 0.448 634 A N -0.144 122.673 122.820 -0.005 0.000 1.897 634 A HA 0.060 4.380 4.320 -0.000 0.000 0.215 634 A C 2.086 179.664 177.584 -0.011 0.000 1.181 634 A CA 1.223 53.255 52.037 -0.008 0.000 0.620 634 A CB -0.498 18.499 19.000 -0.006 0.000 0.821 634 A HN 0.448 nan 8.150 nan 0.000 0.443 635 L N -0.055 121.162 121.223 -0.011 0.000 2.083 635 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 635 L C 0.595 177.456 176.870 -0.016 0.000 1.083 635 L CA 0.358 55.190 54.840 -0.014 0.000 0.752 635 L CB -0.673 41.377 42.059 -0.015 0.000 0.899 635 L HN 0.336 nan 8.230 nan 0.000 0.433 636 N N 0.188 118.880 118.700 -0.013 0.000 2.354 636 N HA 0.013 4.753 4.740 -0.000 0.000 0.246 636 N C -0.247 175.252 175.510 -0.019 0.000 1.285 636 N CA -0.055 52.985 53.050 -0.016 0.000 0.925 636 N CB 0.237 38.716 38.487 -0.014 0.000 1.174 636 N HN -0.053 nan 8.380 nan 0.000 0.478 637 D N -0.195 120.191 120.400 -0.023 0.000 2.741 637 D HA 0.020 4.660 4.640 -0.000 0.000 0.233 637 D C -0.202 176.085 176.300 -0.022 0.000 1.160 637 D CA 0.159 54.145 54.000 -0.024 0.000 1.003 637 D CB -0.388 40.394 40.800 -0.029 0.000 1.064 637 D HN 0.166 nan 8.370 nan 0.000 0.503 638 S N 0.646 116.335 115.700 -0.018 0.000 2.531 638 S HA 0.143 4.613 4.470 -0.000 0.000 0.279 638 S C 1.087 175.678 174.600 -0.015 0.000 1.305 638 S CA -0.005 58.186 58.200 -0.016 0.000 1.058 638 S CB 1.030 64.221 63.200 -0.014 0.000 0.899 638 S HN 0.201 nan 8.310 nan 0.000 0.493 639 K N 1.244 121.635 120.400 -0.015 0.000 2.562 639 K HA 0.152 4.472 4.320 -0.000 0.000 0.218 639 K C 0.602 177.195 176.600 -0.010 0.000 1.374 639 K CA 0.377 56.656 56.287 -0.013 0.000 0.996 639 K CB 0.900 33.392 32.500 -0.014 0.000 1.127 639 K HN 0.670 nan 8.250 nan 0.000 0.603 640 T N -2.127 112.421 114.554 -0.010 0.000 3.460 640 T HA 0.317 4.667 4.350 -0.000 0.000 0.304 640 T C -0.165 174.532 174.700 -0.006 0.000 0.991 640 T CA -0.611 61.485 62.100 -0.007 0.000 0.975 640 T CB 0.010 68.874 68.868 -0.006 0.000 1.196 640 T HN -0.077 nan 8.240 nan 0.000 0.490 641 R N 1.480 121.975 120.500 -0.008 0.000 2.489 641 R HA 0.323 4.663 4.340 -0.000 0.000 0.287 641 R C 0.975 177.271 176.300 -0.008 0.000 1.053 641 R CA 0.069 56.163 56.100 -0.010 0.000 1.036 641 R CB 0.610 30.902 30.300 -0.014 0.000 0.966 641 R HN 0.357 nan 8.270 nan 0.000 0.432 642 K N 1.385 121.782 120.400 -0.005 0.000 2.362 642 K HA 0.114 4.434 4.320 -0.000 0.000 0.203 642 K C -0.374 176.223 176.600 -0.005 0.000 1.198 642 K CA 0.303 56.590 56.287 -0.000 0.000 0.908 642 K CB 0.813 33.318 32.500 0.009 0.000 1.236 642 K HN 0.502 nan 8.250 nan 0.000 0.487 643 T N 1.593 116.141 114.554 -0.011 0.000 2.727 643 T HA 0.223 4.573 4.350 -0.000 0.000 0.298 643 T C -0.387 174.270 174.700 -0.071 0.000 0.942 643 T CA -0.160 61.921 62.100 -0.033 0.000 0.997 643 T CB 1.505 70.364 68.868 -0.016 0.000 0.917 643 T HN 0.024 nan 8.240 nan 0.000 0.487 644 T N 1.493 115.998 114.554 -0.082 0.000 2.937 644 T HA 0.308 4.658 4.350 -0.000 0.000 0.283 644 T C 1.775 176.395 174.700 -0.133 0.000 1.012 644 T CA -0.566 61.481 62.100 -0.089 0.000 0.997 644 T CB 1.296 70.130 68.868 -0.057 0.000 1.136 644 T HN 0.599 nan 8.240 nan 0.000 0.551 645 S N 0.310 115.934 115.700 -0.126 0.000 2.406 645 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 645 S C 1.742 176.276 174.600 -0.110 0.000 1.020 645 S CA 1.045 59.153 58.200 -0.154 0.000 0.965 645 S CB -0.361 62.747 63.200 -0.153 0.000 0.798 645 S HN 0.612 nan 8.310 nan 0.000 0.488 646 E N 1.899 122.053 120.200 -0.077 0.000 2.085 646 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 646 E C 2.254 178.830 176.600 -0.040 0.000 0.994 646 E CA 1.915 58.286 56.400 -0.049 0.000 0.801 646 E CB -1.043 28.637 29.700 -0.034 0.000 0.743 646 E HN 0.715 nan 8.360 nan 0.000 0.453 647 T N -1.624 112.900 114.554 -0.051 0.000 2.867 647 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 647 T C 1.906 176.594 174.700 -0.020 0.000 1.057 647 T CA 1.416 63.500 62.100 -0.026 0.000 1.136 647 T CB -0.366 68.489 68.868 -0.023 0.000 0.874 647 T HN 0.023 nan 8.240 nan 0.000 0.466 648 V N 1.114 120.959 119.914 -0.114 0.000 2.548 648 V HA 0.039 4.159 4.120 -0.000 0.000 0.249 648 V C 2.888 179.012 176.094 0.050 0.000 1.055 648 V CA 1.779 64.033 62.300 -0.077 0.000 1.065 648 V CB -0.743 30.974 31.823 -0.176 0.000 0.681 648 V HN 0.462 nan 8.190 nan 0.000 0.462 649 R N 0.198 120.697 120.500 -0.002 0.000 2.152 649 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 649 R C 1.929 178.247 176.300 0.029 0.000 1.117 649 R CA 1.303 57.407 56.100 0.007 0.000 0.981 649 R CB -0.218 30.070 30.300 -0.019 0.000 0.870 649 R HN 0.512 nan 8.270 nan 0.000 0.451 650 A N -0.136 122.708 122.820 0.040 0.000 2.251 650 A HA 0.084 4.404 4.320 -0.000 0.000 0.209 650 A C 0.962 178.587 177.584 0.068 0.000 1.187 650 A CA 0.104 52.167 52.037 0.044 0.000 0.823 650 A CB 0.535 19.557 19.000 0.037 0.000 0.846 650 A HN 0.140 nan 8.150 nan 0.000 0.486 651 V N 1.287 121.264 119.914 0.105 0.000 3.021 651 V HA 0.235 4.355 4.120 -0.000 0.000 0.385 651 V C -0.353 175.801 176.094 0.101 0.000 1.303 651 V CA 0.027 62.398 62.300 0.119 0.000 1.471 651 V CB -0.190 31.749 31.823 0.194 0.000 1.419 651 V HN 0.548 nan 8.190 nan 0.000 0.551 652 L N -0.258 121.007 121.223 0.070 0.000 2.408 652 L HA 0.919 5.259 4.340 -0.000 0.000 0.257 652 L C -0.456 176.438 176.870 0.041 0.000 1.053 652 L CA 0.304 55.175 54.840 0.053 0.000 0.922 652 L CB 0.825 42.907 42.059 0.037 0.000 1.261 652 L HN 0.133 nan 8.230 nan 0.000 0.458 653 D N 0.000 120.424 120.400 0.040 0.000 6.856 653 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 653 D CA 0.000 54.017 54.000 0.028 0.000 0.868 653 D CB 0.000 40.816 40.800 0.026 0.000 0.688 653 D HN 0.000 nan 8.370 nan 0.000 0.683