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 2e1m_1_C DATA FIRST_RESID 523 DATA SEQUENCE VRPATNAYGG GSTTDNPNRF MYYPSHPVPG TQGGVVLAAY SWSDDAARWD DATA SEQUENCE SFDDAERYGY ALENLQSVHG RRIEVFYTGA GQTQSWLRDP YACGEAAVYT DATA SEQUENCE PHQMTAFHLD VVRPEGPVYF AGEHVSLKHA WIEGAVETAV RAAIAVNEAP DATA SEQUENCE V 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 523 V HA 0.000 nan 4.120 nan 0.000 0.244 523 V C 0.000 176.101 176.094 0.011 0.000 1.182 523 V CA 0.000 62.306 62.300 0.010 0.000 1.235 523 V CB 0.000 31.831 31.823 0.012 0.000 1.184 524 R N 3.651 124.160 120.500 0.014 0.000 2.538 524 R HA 0.218 4.559 4.340 0.000 0.000 0.282 524 R C -2.284 174.028 176.300 0.019 0.000 1.009 524 R CA -1.188 54.918 56.100 0.010 0.000 1.063 524 R CB -0.103 30.204 30.300 0.012 0.000 0.945 524 R HN 0.393 nan 8.270 nan 0.000 0.414 525 P HA -0.027 nan 4.420 nan 0.000 0.269 525 P C -0.614 176.700 177.300 0.023 0.000 1.217 525 P CA 0.009 63.117 63.100 0.013 0.000 0.783 525 P CB 0.482 32.184 31.700 0.003 0.000 0.898 526 A N 1.983 124.817 122.820 0.023 0.000 2.520 526 A HA 0.113 4.433 4.320 0.000 0.000 0.245 526 A C 1.512 179.102 177.584 0.009 0.000 1.072 526 A CA 0.402 52.453 52.037 0.024 0.000 0.761 526 A CB -0.593 18.417 19.000 0.016 0.000 1.004 526 A HN 0.594 nan 8.150 nan 0.000 0.499 527 T N 1.607 116.167 114.554 0.011 0.000 2.737 527 T HA -0.120 4.230 4.350 0.000 0.000 0.265 527 T C 1.150 175.800 174.700 -0.084 0.000 1.038 527 T CA 1.235 63.325 62.100 -0.018 0.000 1.144 527 T CB -0.392 68.483 68.868 0.012 0.000 0.866 527 T HN 0.938 nan 8.240 nan 0.000 0.434 528 N N 1.176 119.801 118.700 -0.126 0.000 2.725 528 N HA -0.189 4.551 4.740 0.000 0.000 0.251 528 N C -0.705 174.690 175.510 -0.192 0.000 1.031 528 N CA 0.073 53.034 53.050 -0.148 0.000 0.720 528 N CB -0.841 37.629 38.487 -0.029 0.000 0.930 528 N HN 0.485 nan 8.380 nan 0.000 0.543 529 A N 1.494 124.087 122.820 -0.378 0.000 2.365 529 A HA 0.645 4.965 4.320 0.000 0.000 0.318 529 A C -1.273 175.989 177.584 -0.537 0.000 1.091 529 A CA -0.445 51.389 52.037 -0.339 0.000 0.763 529 A CB 0.869 19.645 19.000 -0.373 0.000 1.248 529 A HN 0.330 nan 8.150 nan 0.000 0.442 530 Y N 1.577 121.791 120.300 -0.144 0.000 2.356 530 Y HA 0.533 5.083 4.550 0.000 0.000 0.334 530 Y C 1.128 176.995 175.900 -0.055 0.000 0.958 530 Y CA 0.570 58.613 58.100 -0.094 0.000 1.196 530 Y CB 1.420 39.846 38.460 -0.057 0.000 1.137 530 Y HN 1.520 nan 8.280 nan 0.000 0.485 531 G N 1.577 110.426 108.800 0.081 0.000 2.642 531 G HA2 0.243 4.203 3.960 0.000 0.000 0.231 531 G HA3 0.243 4.203 3.960 0.000 0.000 0.231 531 G C 0.375 175.412 174.900 0.228 0.000 1.338 531 G CA -0.163 45.020 45.100 0.139 0.000 0.883 531 G HN 1.669 nan 8.290 nan 0.000 0.570 532 G N -1.670 107.271 108.800 0.234 0.000 2.601 532 G HA2 0.493 4.454 3.960 0.000 0.000 0.261 532 G HA3 0.493 4.454 3.960 0.000 0.000 0.261 532 G C 1.281 176.405 174.900 0.373 0.000 1.289 532 G CA 1.097 46.353 45.100 0.261 0.000 0.920 532 G HN 3.050 nan 8.290 nan 0.000 0.571 533 G N -2.509 106.440 108.800 0.248 0.000 2.506 533 G HA2 0.746 4.706 3.960 0.000 0.000 0.292 533 G HA3 0.746 4.706 3.960 0.000 0.000 0.292 533 G C -0.853 174.074 174.900 0.046 0.000 1.425 533 G CA 0.808 45.906 45.100 -0.004 0.000 0.788 533 G HN 1.628 nan 8.290 nan 0.000 0.490 534 S N -1.060 114.611 115.700 -0.048 0.000 2.648 534 S HA 0.870 5.340 4.470 0.000 0.000 0.305 534 S C -0.410 174.101 174.600 -0.148 0.000 1.094 534 S CA -0.591 57.600 58.200 -0.016 0.000 0.983 534 S CB 2.014 65.258 63.200 0.072 0.000 1.101 534 S HN 0.718 nan 8.310 nan 0.000 0.514 535 T N 1.476 115.925 114.554 -0.175 0.000 2.885 535 T HA 0.765 5.115 4.350 0.000 0.000 0.285 535 T C -0.358 174.141 174.700 -0.334 0.000 1.019 535 T CA -0.486 61.381 62.100 -0.388 0.000 1.010 535 T CB 1.741 70.424 68.868 -0.309 0.000 1.022 535 T HN 0.579 nan 8.240 nan 0.000 0.466 536 T N 0.243 114.538 114.554 -0.431 0.000 2.821 536 T HA 0.371 4.721 4.350 0.000 0.000 0.306 536 T C -0.615 173.927 174.700 -0.262 0.000 1.313 536 T CA -0.708 61.232 62.100 -0.267 0.000 1.012 536 T CB 1.373 70.132 68.868 -0.182 0.000 1.298 536 T HN 0.599 nan 8.240 nan 0.000 0.502 537 D N 0.977 121.278 120.400 -0.165 0.000 2.349 537 D HA 0.099 4.739 4.640 0.000 0.000 0.214 537 D C 0.600 176.843 176.300 -0.095 0.000 1.063 537 D CA -0.189 53.733 54.000 -0.130 0.000 0.847 537 D CB -0.491 40.252 40.800 -0.095 0.000 0.933 537 D HN 0.547 nan 8.370 nan 0.000 0.513 538 N N 1.362 120.013 118.700 -0.081 0.000 2.444 538 N HA 0.044 4.784 4.740 0.000 0.000 0.255 538 N C -1.432 174.066 175.510 -0.019 0.000 1.255 538 N CA -1.271 51.753 53.050 -0.043 0.000 0.933 538 N CB 0.547 39.025 38.487 -0.014 0.000 1.143 538 N HN -0.262 nan 8.380 nan 0.000 0.453 539 P HA -0.207 nan 4.420 nan 0.000 0.219 539 P C 0.161 177.651 177.300 0.316 0.000 1.144 539 P CA 1.378 64.493 63.100 0.026 0.000 0.806 539 P CB 0.090 31.653 31.700 -0.228 0.000 0.771 540 N N -0.726 118.162 118.700 0.314 0.000 2.244 540 N HA -0.105 4.635 4.740 0.000 0.000 0.183 540 N C 1.214 176.793 175.510 0.116 0.000 1.016 540 N CA 0.605 53.837 53.050 0.303 0.000 0.866 540 N CB -0.272 38.327 38.487 0.186 0.000 0.980 540 N HN -0.012 nan 8.380 nan 0.000 0.430 541 R N -1.417 119.061 120.500 -0.036 0.000 1.804 541 R HA -0.236 4.104 4.340 0.000 0.000 0.082 541 R C -0.359 175.570 176.300 -0.618 0.000 0.945 541 R CA 1.727 57.640 56.100 -0.313 0.000 1.841 541 R CB -1.733 28.509 30.300 -0.096 0.000 0.352 541 R HN 0.291 nan 8.270 nan 0.000 0.703 542 F N 1.035 120.923 119.950 -0.104 0.000 2.495 542 F HA 0.620 5.147 4.527 0.000 0.000 0.327 542 F C 0.373 176.122 175.800 -0.085 0.000 1.103 542 F CA -0.743 57.164 58.000 -0.155 0.000 0.949 542 F CB 1.457 40.352 39.000 -0.176 0.000 1.142 542 F HN 0.018 nan 8.300 nan 0.000 0.457 543 M N 3.765 123.294 119.600 -0.118 0.000 2.326 543 M HA 0.506 4.986 4.480 0.000 0.000 0.306 543 M C -1.634 174.399 176.300 -0.445 0.000 1.054 543 M CA -0.555 54.656 55.300 -0.147 0.000 0.922 543 M CB 1.949 34.452 32.600 -0.161 0.000 1.632 543 M HN 0.390 nan 8.290 nan 0.000 0.436 544 Y N 1.059 121.204 120.300 -0.258 0.000 2.468 544 Y HA 0.636 5.186 4.550 0.000 0.000 0.342 544 Y C -1.030 174.636 175.900 -0.390 0.000 1.021 544 Y CA -0.980 56.962 58.100 -0.263 0.000 1.079 544 Y CB 1.371 39.810 38.460 -0.034 0.000 1.226 544 Y HN 0.475 nan 8.280 nan 0.000 0.460 545 Y N 1.411 121.810 120.300 0.164 0.000 2.387 545 Y HA 0.505 5.056 4.550 0.000 0.000 0.336 545 Y C -2.230 173.717 175.900 0.077 0.000 1.067 545 Y CA -3.118 55.026 58.100 0.074 0.000 1.114 545 Y CB 0.598 39.067 38.460 0.016 0.000 1.208 545 Y HN 0.384 nan 8.280 nan 0.000 0.458 546 P HA 0.008 nan 4.420 nan 0.000 0.261 546 P C 0.287 177.634 177.300 0.079 0.000 1.183 546 P CA 0.594 63.763 63.100 0.115 0.000 0.761 546 P CB 0.797 32.554 31.700 0.096 0.000 0.785 547 S N 1.464 117.176 115.700 0.019 0.000 2.402 547 S HA -0.077 4.393 4.470 0.000 0.000 0.229 547 S C 0.625 174.960 174.600 -0.442 0.000 1.021 547 S CA 1.104 59.196 58.200 -0.180 0.000 0.974 547 S CB -0.404 62.674 63.200 -0.203 0.000 0.800 547 S HN 0.558 nan 8.310 nan 0.000 0.484 548 H N -0.050 119.073 119.070 0.089 0.000 2.930 548 H HA 0.370 4.926 4.556 0.000 0.000 0.371 548 H C -2.803 172.564 175.328 0.065 0.000 1.169 548 H CA -1.801 54.291 56.048 0.075 0.000 1.157 548 H CB 1.175 30.971 29.762 0.056 0.000 1.789 548 H HN 0.110 nan 8.280 nan 0.000 0.547 549 P HA 0.142 nan 4.420 nan 0.000 0.284 549 P C 0.012 177.368 177.300 0.093 0.000 1.253 549 P CA -0.583 62.582 63.100 0.108 0.000 0.800 549 P CB 1.426 33.177 31.700 0.085 0.000 0.961 550 V N 5.554 125.508 119.914 0.067 0.000 2.557 550 V HA 0.003 4.123 4.120 0.000 0.000 0.301 550 V C -1.783 174.334 176.094 0.038 0.000 1.026 550 V CA -0.628 61.702 62.300 0.049 0.000 1.137 550 V CB -0.350 31.495 31.823 0.036 0.000 0.917 550 V HN 0.599 nan 8.190 nan 0.000 0.484 551 P HA 0.232 nan 4.420 nan 0.000 0.268 551 P C 0.876 178.186 177.300 0.017 0.000 1.205 551 P CA 1.180 64.294 63.100 0.023 0.000 0.771 551 P CB 0.641 32.349 31.700 0.014 0.000 0.858 552 G N 1.242 110.050 108.800 0.014 0.000 2.162 552 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 552 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 552 G C 0.281 175.186 174.900 0.009 0.000 0.976 552 G CA 0.464 45.570 45.100 0.010 0.000 0.655 552 G HN 0.805 nan 8.290 nan 0.000 0.533 553 T N -3.339 111.222 114.554 0.011 0.000 2.950 553 T HA 0.732 5.082 4.350 0.000 0.000 0.288 553 T C 0.517 175.218 174.700 0.002 0.000 1.035 553 T CA -0.485 61.619 62.100 0.007 0.000 1.028 553 T CB 2.121 70.995 68.868 0.010 0.000 1.109 553 T HN -0.090 nan 8.240 nan 0.000 0.514 554 Q N -0.092 119.703 119.800 -0.008 0.000 2.281 554 Q HA 0.335 4.675 4.340 0.000 0.000 0.215 554 Q C 1.014 176.987 176.000 -0.044 0.000 0.867 554 Q CA 0.224 56.013 55.803 -0.025 0.000 0.940 554 Q CB 0.906 29.628 28.738 -0.027 0.000 1.111 554 Q HN 0.926 nan 8.270 nan 0.000 0.513 555 G N -0.587 108.197 108.800 -0.026 0.000 3.099 555 G HA2 0.695 4.655 3.960 0.000 0.000 0.151 555 G HA3 0.695 4.655 3.960 0.000 0.000 0.151 555 G C -0.462 174.433 174.900 -0.009 0.000 1.265 555 G CA -0.145 44.938 45.100 -0.029 0.000 0.981 555 G HN 0.259 nan 8.290 nan 0.000 0.601 556 G N -2.665 106.141 108.800 0.010 0.000 2.340 556 G HA2 0.503 4.463 3.960 0.000 0.000 0.298 556 G HA3 0.503 4.463 3.960 0.000 0.000 0.298 556 G C -2.007 172.917 174.900 0.041 0.000 1.498 556 G CA -0.268 44.848 45.100 0.027 0.000 0.847 556 G HN 0.998 nan 8.290 nan 0.000 0.594 557 V N 0.333 120.274 119.914 0.046 0.000 2.555 557 V HA 0.780 4.900 4.120 0.000 0.000 0.302 557 V C 0.475 176.597 176.094 0.047 0.000 1.038 557 V CA -0.591 61.739 62.300 0.050 0.000 0.887 557 V CB 1.475 33.323 31.823 0.042 0.000 0.991 557 V HN 1.467 nan 8.190 nan 0.000 0.434 558 V N 3.355 123.291 119.914 0.037 0.000 2.628 558 V HA 0.651 4.771 4.120 0.000 0.000 0.306 558 V C -0.417 175.676 176.094 -0.001 0.000 1.045 558 V CA -0.984 61.321 62.300 0.008 0.000 0.905 558 V CB 1.755 33.557 31.823 -0.034 0.000 0.997 558 V HN 0.667 nan 8.190 nan 0.000 0.436 559 L N 5.135 126.360 121.223 0.003 0.000 2.415 559 L HA 0.561 4.901 4.340 0.000 0.000 0.269 559 L C 1.458 178.342 176.870 0.023 0.000 1.244 559 L CA 1.027 55.886 54.840 0.031 0.000 1.113 559 L CB -0.215 41.896 42.059 0.085 0.000 1.352 559 L HN 0.964 nan 8.230 nan 0.000 0.433 560 A N 4.024 126.836 122.820 -0.013 0.000 1.908 560 A HA 0.302 4.622 4.320 0.000 0.000 0.218 560 A C 1.122 178.697 177.584 -0.014 0.000 1.181 560 A CA 1.271 53.292 52.037 -0.026 0.000 0.627 560 A CB -0.359 18.625 19.000 -0.027 0.000 0.818 560 A HN 0.867 nan 8.150 nan 0.000 0.445 561 A N -2.065 120.718 122.820 -0.062 0.000 2.427 561 A HA 0.593 4.913 4.320 0.000 0.000 0.298 561 A C -1.368 176.212 177.584 -0.007 0.000 1.036 561 A CA -0.321 51.654 52.037 -0.102 0.000 0.701 561 A CB 1.026 19.747 19.000 -0.465 0.000 1.250 561 A HN 0.950 nan 8.150 nan 0.000 0.412 562 Y N 1.921 122.205 120.300 -0.026 0.000 2.358 562 Y HA 0.630 5.180 4.550 0.000 0.000 0.324 562 Y C -0.751 175.181 175.900 0.054 0.000 1.123 562 Y CA -0.932 57.174 58.100 0.010 0.000 1.067 562 Y CB 1.762 40.263 38.460 0.067 0.000 1.230 562 Y HN 1.166 nan 8.280 nan 0.000 0.429 563 S N 4.424 120.083 115.700 -0.067 0.000 2.550 563 S HA 0.726 5.196 4.470 0.000 0.000 0.270 563 S C -1.410 173.182 174.600 -0.014 0.000 1.145 563 S CA -0.937 57.139 58.200 -0.206 0.000 0.852 563 S CB 1.743 64.990 63.200 0.079 0.000 1.119 563 S HN 0.588 nan 8.310 nan 0.000 0.465 564 W N 0.734 121.984 121.300 -0.083 0.000 2.615 564 W HA 0.724 5.385 4.660 0.000 0.000 0.423 564 W C 1.724 178.253 176.519 0.016 0.000 1.666 564 W CA -0.581 56.744 57.345 -0.034 0.000 1.717 564 W CB -0.204 29.202 29.460 -0.090 0.000 1.696 564 W HN 0.967 nan 8.180 nan 0.000 0.701 565 S N 0.434 116.313 115.700 0.298 0.000 4.103 565 S HA -0.354 4.116 4.470 0.000 0.000 0.538 565 S C 1.323 176.000 174.600 0.127 0.000 1.351 565 S CA 2.249 60.548 58.200 0.166 0.000 3.695 565 S CB -1.211 62.082 63.200 0.155 0.000 1.942 565 S HN 0.540 nan 8.310 nan 0.000 0.539 566 D N 1.298 121.755 120.400 0.094 0.000 2.117 566 D HA -0.056 4.585 4.640 0.000 0.000 0.197 566 D C 1.749 178.081 176.300 0.053 0.000 0.987 566 D CA 1.395 55.428 54.000 0.054 0.000 0.829 566 D CB -0.883 39.937 40.800 0.033 0.000 0.961 566 D HN 0.507 nan 8.370 nan 0.000 0.460 567 D N 0.896 121.345 120.400 0.082 0.000 2.116 567 D HA -0.159 4.481 4.640 0.000 0.000 0.193 567 D C 2.002 178.403 176.300 0.169 0.000 0.998 567 D CA 1.387 55.443 54.000 0.094 0.000 0.836 567 D CB -0.095 40.768 40.800 0.105 0.000 0.951 567 D HN 0.161 nan 8.370 nan 0.000 0.449 568 A N 1.148 124.084 122.820 0.194 0.000 1.929 568 A HA 0.069 4.389 4.320 0.000 0.000 0.216 568 A C 2.360 180.050 177.584 0.177 0.000 1.176 568 A CA 1.774 53.960 52.037 0.248 0.000 0.628 568 A CB -0.608 18.535 19.000 0.239 0.000 0.816 568 A HN 0.219 nan 8.150 nan 0.000 0.444 569 A N -0.073 122.804 122.820 0.096 0.000 1.997 569 A HA -0.235 4.085 4.320 0.000 0.000 0.221 569 A C 2.211 179.765 177.584 -0.050 0.000 1.172 569 A CA 1.727 53.781 52.037 0.029 0.000 0.645 569 A CB -0.486 18.520 19.000 0.011 0.000 0.813 569 A HN 0.425 nan 8.150 nan 0.000 0.454 570 R N -0.997 119.445 120.500 -0.097 0.000 2.096 570 R HA -0.205 4.135 4.340 0.000 0.000 0.229 570 R C 1.901 177.924 176.300 -0.461 0.000 1.134 570 R CA 1.811 57.715 56.100 -0.326 0.000 0.917 570 R CB -1.276 28.772 30.300 -0.419 0.000 0.832 570 R HN 0.785 nan 8.270 nan 0.000 0.430 571 W N 1.776 122.899 121.300 -0.295 0.000 2.387 571 W HA -0.142 4.518 4.660 0.000 0.000 0.272 571 W C 1.644 178.038 176.519 -0.208 0.000 1.224 571 W CA 0.711 57.891 57.345 -0.276 0.000 1.210 571 W CB -0.413 28.993 29.460 -0.090 0.000 1.125 571 W HN 0.180 nan 8.180 nan 0.000 0.572 572 D N -0.539 119.888 120.400 0.044 0.000 2.309 572 D HA -0.120 4.520 4.640 0.000 0.000 0.212 572 D C 2.051 178.335 176.300 -0.026 0.000 0.968 572 D CA 1.251 55.267 54.000 0.027 0.000 0.882 572 D CB -0.346 40.470 40.800 0.027 0.000 0.918 572 D HN 0.059 nan 8.370 nan 0.000 0.503 573 S N -0.447 115.154 115.700 -0.164 0.000 2.387 573 S HA 0.012 4.482 4.470 0.000 0.000 0.226 573 S C 0.844 175.521 174.600 0.128 0.000 1.026 573 S CA 0.314 58.442 58.200 -0.120 0.000 0.972 573 S CB 0.046 63.060 63.200 -0.310 0.000 0.814 573 S HN 0.227 nan 8.310 nan 0.000 0.477 574 F N 1.952 121.921 119.950 0.031 0.000 2.371 574 F HA 0.302 4.829 4.527 0.000 0.000 0.329 574 F C 0.488 176.321 175.800 0.054 0.000 1.107 574 F CA -1.349 56.684 58.000 0.055 0.000 1.137 574 F CB 0.597 39.657 39.000 0.100 0.000 1.214 574 F HN -0.022 nan 8.300 nan 0.000 0.536 575 D N 1.140 121.685 120.400 0.241 0.000 2.283 575 D HA 0.050 4.690 4.640 0.000 0.000 0.248 575 D C 0.534 176.886 176.300 0.086 0.000 1.072 575 D CA -0.140 53.934 54.000 0.122 0.000 0.929 575 D CB 1.139 41.985 40.800 0.078 0.000 1.182 575 D HN 0.576 nan 8.370 nan 0.000 0.433 576 D N 1.276 121.696 120.400 0.034 0.000 2.723 576 D HA -0.337 4.303 4.640 0.000 0.000 0.208 576 D C 1.764 178.010 176.300 -0.089 0.000 1.050 576 D CA 3.271 57.259 54.000 -0.021 0.000 0.893 576 D CB 0.059 40.874 40.800 0.025 0.000 1.062 576 D HN 0.475 nan 8.370 nan 0.000 0.478 577 A N -0.194 122.657 122.820 0.051 0.000 1.948 577 A HA -0.268 4.052 4.320 0.000 0.000 0.220 577 A C 2.008 179.651 177.584 0.098 0.000 1.177 577 A CA 2.208 54.336 52.037 0.152 0.000 0.636 577 A CB -0.694 18.390 19.000 0.140 0.000 0.815 577 A HN 0.488 nan 8.150 nan 0.000 0.449 578 E N -0.427 119.795 120.200 0.036 0.000 2.047 578 E HA -0.178 4.172 4.350 0.000 0.000 0.191 578 E C 2.187 178.821 176.600 0.058 0.000 0.987 578 E CA 0.973 57.383 56.400 0.017 0.000 0.799 578 E CB -0.268 29.415 29.700 -0.028 0.000 0.752 578 E HN 0.560 nan 8.360 nan 0.000 0.449 579 R N 0.418 120.985 120.500 0.111 0.000 2.165 579 R HA -0.242 4.098 4.340 0.000 0.000 0.254 579 R C 2.209 178.625 176.300 0.193 0.000 1.153 579 R CA 2.048 58.325 56.100 0.296 0.000 0.971 579 R CB -0.781 29.586 30.300 0.112 0.000 0.878 579 R HN 0.357 nan 8.270 nan 0.000 0.449 580 Y N 0.106 120.533 120.300 0.212 0.000 2.193 580 Y HA -0.239 4.311 4.550 0.000 0.000 0.285 580 Y C 2.688 178.638 175.900 0.084 0.000 1.166 580 Y CA 0.817 58.994 58.100 0.128 0.000 1.181 580 Y CB -0.772 37.763 38.460 0.126 0.000 0.976 580 Y HN 0.235 nan 8.280 nan 0.000 0.520 581 G N -0.246 108.641 108.800 0.144 0.000 2.666 581 G HA2 -0.309 3.651 3.960 0.000 0.000 0.215 581 G HA3 -0.309 3.651 3.960 0.000 0.000 0.215 581 G C 1.182 176.080 174.900 -0.004 0.000 1.294 581 G CA 1.374 46.449 45.100 -0.042 0.000 0.811 581 G HN 0.442 nan 8.290 nan 0.000 0.594 582 Y N 1.484 121.890 120.300 0.177 0.000 2.096 582 Y HA -0.189 4.361 4.550 0.000 0.000 0.278 582 Y C 3.328 179.399 175.900 0.286 0.000 1.192 582 Y CA 1.194 59.411 58.100 0.196 0.000 1.143 582 Y CB -0.686 37.871 38.460 0.161 0.000 0.963 582 Y HN 0.282 nan 8.280 nan 0.000 0.505 583 A N 0.114 123.287 122.820 0.589 0.000 1.915 583 A HA -0.285 4.035 4.320 0.000 0.000 0.220 583 A C 2.201 179.884 177.584 0.165 0.000 1.198 583 A CA 2.237 54.492 52.037 0.364 0.000 0.647 583 A CB -1.139 17.953 19.000 0.153 0.000 0.825 583 A HN 0.467 nan 8.150 nan 0.000 0.456 584 L N -0.206 121.056 121.223 0.065 0.000 2.056 584 L HA -0.097 4.243 4.340 0.000 0.000 0.207 584 L C 2.217 179.104 176.870 0.027 0.000 1.078 584 L CA 2.360 57.164 54.840 -0.059 0.000 0.749 584 L CB -0.709 41.219 42.059 -0.219 0.000 0.901 584 L HN 0.546 nan 8.230 nan 0.000 0.433 585 E N -0.435 119.811 120.200 0.077 0.000 2.051 585 E HA -0.207 4.143 4.350 0.000 0.000 0.192 585 E C 1.832 178.498 176.600 0.110 0.000 0.991 585 E CA 1.404 57.857 56.400 0.088 0.000 0.799 585 E CB -0.278 29.488 29.700 0.109 0.000 0.748 585 E HN 0.585 nan 8.360 nan 0.000 0.449 586 N N 0.812 119.607 118.700 0.158 0.000 2.289 586 N HA -0.140 4.600 4.740 0.000 0.000 0.184 586 N C 1.920 177.505 175.510 0.126 0.000 1.016 586 N CA 0.621 53.756 53.050 0.141 0.000 0.872 586 N CB -0.052 38.555 38.487 0.199 0.000 0.973 586 N HN 0.088 nan 8.380 nan 0.000 0.433 587 L N 1.750 123.058 121.223 0.142 0.000 2.072 587 L HA -0.098 4.242 4.340 0.000 0.000 0.205 587 L C 2.300 179.319 176.870 0.249 0.000 1.079 587 L CA 1.498 56.454 54.840 0.194 0.000 0.752 587 L CB -0.376 41.747 42.059 0.106 0.000 0.906 587 L HN 0.050 nan 8.230 nan 0.000 0.436 588 Q N -1.138 118.746 119.800 0.140 0.000 2.124 588 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 588 Q C 2.114 178.161 176.000 0.078 0.000 0.977 588 Q CA 1.722 57.594 55.803 0.114 0.000 0.850 588 Q CB -0.119 28.659 28.738 0.068 0.000 0.901 588 Q HN 0.514 nan 8.270 nan 0.000 0.429 589 S N -0.112 115.622 115.700 0.056 0.000 2.440 589 S HA -0.114 4.356 4.470 0.000 0.000 0.240 589 S C 1.779 176.360 174.600 -0.032 0.000 1.014 589 S CA 1.113 59.322 58.200 0.015 0.000 0.980 589 S CB 0.027 63.236 63.200 0.015 0.000 0.775 589 S HN 0.165 nan 8.310 nan 0.000 0.499 590 V N -0.180 119.690 119.914 -0.072 0.000 3.307 590 V HA 0.128 4.248 4.120 0.000 0.000 0.244 590 V C 1.142 177.017 176.094 -0.365 0.000 1.196 590 V CA 0.757 62.905 62.300 -0.254 0.000 1.132 590 V CB -0.256 31.321 31.823 -0.410 0.000 0.875 590 V HN 0.440 nan 8.190 nan 0.000 0.468 591 H N 0.146 119.241 119.070 0.041 0.000 2.740 591 H HA 0.582 5.138 4.556 0.000 0.000 0.265 591 H C 0.938 176.290 175.328 0.040 0.000 0.978 591 H CA 0.557 56.635 56.048 0.049 0.000 1.198 591 H CB 0.891 30.700 29.762 0.078 0.000 1.467 591 H HN 0.485 nan 8.280 nan 0.000 0.511 592 G N 0.676 109.545 108.800 0.115 0.000 2.576 592 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 592 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 592 G C 0.357 175.302 174.900 0.075 0.000 1.242 592 G CA -0.280 44.866 45.100 0.078 0.000 0.819 592 G HN 0.351 nan 8.290 nan 0.000 0.655 593 R N 1.015 121.543 120.500 0.045 0.000 2.120 593 R HA -0.104 4.236 4.340 0.000 0.000 0.234 593 R C 2.703 179.017 176.300 0.024 0.000 1.123 593 R CA 1.898 58.017 56.100 0.033 0.000 0.975 593 R CB -0.357 29.954 30.300 0.018 0.000 0.866 593 R HN 0.730 nan 8.270 nan 0.000 0.446 594 R N 1.525 122.038 120.500 0.022 0.000 2.134 594 R HA -0.209 4.131 4.340 0.000 0.000 0.248 594 R C 2.504 178.793 176.300 -0.018 0.000 1.143 594 R CA 2.293 58.391 56.100 -0.003 0.000 0.957 594 R CB -1.504 28.809 30.300 0.021 0.000 0.867 594 R HN 0.530 nan 8.270 nan 0.000 0.441 595 I N 1.193 121.799 120.570 0.060 0.000 2.290 595 I HA -0.325 3.845 4.170 0.000 0.000 0.253 595 I C 2.156 178.306 176.117 0.055 0.000 1.112 595 I CA 2.206 63.574 61.300 0.114 0.000 1.377 595 I CB -0.903 37.175 38.000 0.130 0.000 1.060 595 I HN 0.423 nan 8.210 nan 0.000 0.428 596 E N 2.542 122.754 120.200 0.020 0.000 2.284 596 E HA -0.239 4.111 4.350 0.000 0.000 0.200 596 E C 2.139 178.741 176.600 0.003 0.000 1.008 596 E CA 2.122 58.548 56.400 0.043 0.000 0.829 596 E CB -0.869 28.848 29.700 0.028 0.000 0.744 596 E HN 0.705 nan 8.360 nan 0.000 0.491 597 V N -1.176 118.626 119.914 -0.186 0.000 2.358 597 V HA -0.190 3.930 4.120 0.000 0.000 0.246 597 V C 2.113 178.046 176.094 -0.268 0.000 1.047 597 V CA 1.527 63.627 62.300 -0.333 0.000 1.035 597 V CB -1.086 30.357 31.823 -0.634 0.000 0.658 597 V HN 0.266 nan 8.190 nan 0.000 0.452 598 F N -0.881 119.112 119.950 0.071 0.000 2.661 598 F HA 0.214 4.741 4.527 0.000 0.000 0.298 598 F C 1.303 177.166 175.800 0.105 0.000 1.137 598 F CA -0.093 57.945 58.000 0.064 0.000 1.454 598 F CB -0.326 38.705 39.000 0.052 0.000 1.103 598 F HN 0.220 nan 8.300 nan 0.000 0.577 599 Y N 2.993 123.364 120.300 0.118 0.000 2.677 599 Y HA -0.052 4.498 4.550 0.000 0.000 0.335 599 Y C 1.885 177.810 175.900 0.041 0.000 1.162 599 Y CA -0.636 57.506 58.100 0.069 0.000 1.483 599 Y CB 0.463 38.946 38.460 0.038 0.000 1.209 599 Y HN 0.130 nan 8.280 nan 0.000 0.528 600 T N 1.559 115.948 114.554 -0.276 0.000 2.962 600 T HA 0.089 4.439 4.350 0.000 0.000 0.270 600 T C 1.512 175.839 174.700 -0.621 0.000 1.088 600 T CA 0.854 62.755 62.100 -0.332 0.000 1.127 600 T CB -0.573 68.187 68.868 -0.179 0.000 0.883 600 T HN 1.457 nan 8.240 nan 0.000 0.493 601 G N 0.755 108.682 108.800 -1.456 0.000 2.157 601 G HA2 0.077 4.037 3.960 0.000 0.000 0.239 601 G HA3 0.077 4.037 3.960 0.000 0.000 0.239 601 G C 0.101 174.655 174.900 -0.576 0.000 0.982 601 G CA -0.178 44.241 45.100 -1.136 0.000 0.650 601 G HN 1.267 nan 8.290 nan 0.000 0.527 602 A N -0.244 122.294 122.820 -0.471 0.000 2.303 602 A HA 0.971 5.291 4.320 0.000 0.000 0.320 602 A C 0.466 177.963 177.584 -0.145 0.000 1.192 602 A CA 0.491 52.382 52.037 -0.243 0.000 0.821 602 A CB 1.635 20.535 19.000 -0.166 0.000 1.188 602 A HN 1.857 nan 8.150 nan 0.000 0.492 603 G N 0.692 109.270 108.800 -0.370 0.000 2.690 603 G HA2 0.615 4.575 3.960 0.000 0.000 0.291 603 G HA3 0.615 4.575 3.960 0.000 0.000 0.291 603 G C -1.730 172.975 174.900 -0.325 0.000 1.403 603 G CA -0.434 44.437 45.100 -0.381 0.000 0.864 603 G HN 0.592 nan 8.290 nan 0.000 0.480 604 Q N -0.391 119.482 119.800 0.121 0.000 2.359 604 Q HA 0.695 5.035 4.340 0.000 0.000 0.274 604 Q C -1.187 175.002 176.000 0.316 0.000 1.074 604 Q CA -0.672 55.267 55.803 0.227 0.000 0.810 604 Q CB 2.401 31.189 28.738 0.084 0.000 1.342 604 Q HN 0.635 nan 8.270 nan 0.000 0.427 605 T N 1.063 115.747 114.554 0.216 0.000 2.916 605 T HA 0.447 4.797 4.350 0.000 0.000 0.298 605 T C -1.578 173.086 174.700 -0.061 0.000 1.031 605 T CA -0.418 61.697 62.100 0.024 0.000 0.993 605 T CB 1.321 70.110 68.868 -0.131 0.000 1.045 605 T HN 0.406 nan 8.240 nan 0.000 0.454 606 Q N 2.756 122.485 119.800 -0.119 0.000 2.339 606 Q HA 0.565 4.906 4.340 0.000 0.000 0.268 606 Q C -1.065 174.740 176.000 -0.325 0.000 1.027 606 Q CA -0.370 55.270 55.803 -0.271 0.000 0.759 606 Q CB 1.573 30.159 28.738 -0.253 0.000 1.244 606 Q HN 0.584 nan 8.270 nan 0.000 0.464 607 S N 3.796 119.285 115.700 -0.351 0.000 2.429 607 S HA 0.358 4.828 4.470 0.000 0.000 0.302 607 S C -0.233 174.152 174.600 -0.357 0.000 1.115 607 S CA -0.485 57.587 58.200 -0.214 0.000 1.095 607 S CB 0.345 63.492 63.200 -0.089 0.000 0.987 607 S HN 0.839 nan 8.310 nan 0.000 0.474 608 W N 3.914 125.227 121.300 0.021 0.000 2.770 608 W HA 0.140 4.800 4.660 0.000 0.000 0.256 608 W C 1.783 178.300 176.519 -0.003 0.000 1.291 608 W CA -0.245 57.105 57.345 0.007 0.000 1.396 608 W CB 0.012 29.475 29.460 0.006 0.000 1.114 608 W HN 0.669 nan 8.180 nan 0.000 0.637 609 L N 0.916 122.229 121.223 0.150 0.000 2.179 609 L HA 0.044 4.384 4.340 0.000 0.000 0.208 609 L C 1.917 178.803 176.870 0.026 0.000 1.096 609 L CA 1.756 56.649 54.840 0.088 0.000 0.779 609 L CB -0.485 41.616 42.059 0.070 0.000 0.922 609 L HN -0.113 nan 8.230 nan 0.000 0.443 610 R N -0.370 120.119 120.500 -0.018 0.000 2.313 610 R HA 0.035 4.375 4.340 0.000 0.000 0.199 610 R C 0.135 176.369 176.300 -0.110 0.000 0.958 610 R CA 0.096 56.160 56.100 -0.060 0.000 1.047 610 R CB -0.328 29.932 30.300 -0.066 0.000 0.955 610 R HN 0.357 nan 8.270 nan 0.000 0.481 611 D N 2.092 122.425 120.400 -0.111 0.000 2.339 611 D HA 0.050 4.690 4.640 0.000 0.000 0.241 611 D C -1.558 174.669 176.300 -0.121 0.000 1.183 611 D CA -2.039 51.870 54.000 -0.151 0.000 0.859 611 D CB 1.534 42.258 40.800 -0.127 0.000 1.067 611 D HN -0.007 nan 8.370 nan 0.000 0.484 612 P HA -0.101 nan 4.420 nan 0.000 0.239 612 P C 0.456 177.628 177.300 -0.213 0.000 1.184 612 P CA 0.723 63.640 63.100 -0.305 0.000 0.760 612 P CB -0.085 31.341 31.700 -0.456 0.000 0.884 613 Y N -1.404 118.933 120.300 0.062 0.000 2.483 613 Y HA 0.400 4.950 4.550 0.000 0.000 0.258 613 Y C 2.484 178.450 175.900 0.109 0.000 1.083 613 Y CA 0.132 58.279 58.100 0.078 0.000 1.283 613 Y CB 0.250 38.761 38.460 0.086 0.000 1.178 613 Y HN -0.051 nan 8.280 nan 0.000 0.515 614 A N -1.195 121.801 122.820 0.294 0.000 2.055 614 A HA 0.132 4.452 4.320 0.000 0.000 0.205 614 A C 1.341 179.016 177.584 0.151 0.000 1.235 614 A CA 0.641 52.837 52.037 0.266 0.000 0.822 614 A CB -0.712 18.624 19.000 0.560 0.000 0.903 614 A HN 0.504 nan 8.150 nan 0.000 0.473 615 C N -1.115 118.263 119.300 0.129 0.000 4.167 615 C HA 0.090 4.550 4.460 0.000 0.000 0.293 615 C C 1.222 176.250 174.990 0.065 0.000 1.489 615 C CA 0.673 59.730 59.018 0.065 0.000 2.041 615 C CB -2.418 25.340 27.740 0.030 0.000 1.287 615 C HN 1.949 nan 8.230 nan 0.000 0.791 616 G N -1.595 107.281 108.800 0.127 0.000 2.350 616 G HA2 0.374 4.334 3.960 0.000 0.000 0.304 616 G HA3 0.374 4.334 3.960 0.000 0.000 0.304 616 G C -0.041 174.916 174.900 0.095 0.000 1.421 616 G CA 0.300 45.457 45.100 0.096 0.000 0.934 616 G HN 0.286 nan 8.290 nan 0.000 0.632 617 E N -0.255 119.957 120.200 0.020 0.000 2.028 617 E HA 0.359 4.709 4.350 0.000 0.000 0.190 617 E C 0.995 177.421 176.600 -0.290 0.000 0.984 617 E CA 1.700 58.001 56.400 -0.166 0.000 0.800 617 E CB 0.100 29.712 29.700 -0.147 0.000 0.758 617 E HN 1.574 nan 8.360 nan 0.000 0.448 618 A N -0.518 122.151 122.820 -0.252 0.000 2.566 618 A HA 0.614 4.934 4.320 0.000 0.000 0.290 618 A C -1.331 176.069 177.584 -0.305 0.000 1.071 618 A CA -0.187 51.678 52.037 -0.287 0.000 0.658 618 A CB 0.664 19.465 19.000 -0.330 0.000 1.285 618 A HN 0.233 nan 8.150 nan 0.000 0.427 619 A N -0.192 122.382 122.820 -0.410 0.000 2.388 619 A HA 0.609 4.929 4.320 0.000 0.000 0.257 619 A C -0.401 176.861 177.584 -0.536 0.000 1.095 619 A CA -0.045 51.689 52.037 -0.505 0.000 0.791 619 A CB 0.111 18.679 19.000 -0.720 0.000 1.029 619 A HN 1.752 nan 8.150 nan 0.000 0.489 620 V N 3.332 123.034 119.914 -0.354 0.000 2.577 620 V HA 0.173 4.293 4.120 0.000 0.000 0.294 620 V C -0.986 175.064 176.094 -0.074 0.000 1.052 620 V CA -0.463 61.714 62.300 -0.204 0.000 0.891 620 V CB 0.724 32.442 31.823 -0.174 0.000 1.017 620 V HN 0.865 nan 8.190 nan 0.000 0.436 621 Y N 2.476 122.824 120.300 0.081 0.000 2.480 621 Y HA 0.334 4.884 4.550 0.000 0.000 0.338 621 Y C 1.500 177.414 175.900 0.024 0.000 1.220 621 Y CA 0.178 58.313 58.100 0.058 0.000 1.430 621 Y CB 1.123 39.608 38.460 0.042 0.000 1.311 621 Y HN 0.730 nan 8.280 nan 0.000 0.575 622 T N 1.335 116.023 114.554 0.223 0.000 2.902 622 T HA 0.357 4.707 4.350 0.000 0.000 0.280 622 T C -2.607 172.144 174.700 0.084 0.000 0.992 622 T CA -2.288 59.884 62.100 0.120 0.000 1.015 622 T CB 1.250 70.178 68.868 0.100 0.000 1.044 622 T HN 0.334 nan 8.240 nan 0.000 0.520 623 P HA 0.008 nan 4.420 nan 0.000 0.264 623 P C 0.282 177.623 177.300 0.069 0.000 1.179 623 P CA 0.616 63.745 63.100 0.049 0.000 0.763 623 P CB 0.058 31.784 31.700 0.043 0.000 0.806 624 H N 0.488 119.490 119.070 -0.114 0.000 4.515 624 H HA -0.217 4.339 4.556 0.000 0.000 0.114 624 H C 1.418 176.549 175.328 -0.329 0.000 0.658 624 H CA 2.308 58.252 56.048 -0.174 0.000 1.231 624 H CB -1.762 27.925 29.762 -0.126 0.000 0.647 624 H HN 0.525 nan 8.280 nan 0.000 0.590 625 Q N -0.013 119.520 119.800 -0.445 0.000 2.077 625 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 625 Q C 2.460 177.634 176.000 -1.377 0.000 0.989 625 Q CA 2.018 57.261 55.803 -0.933 0.000 0.853 625 Q CB -0.188 28.146 28.738 -0.672 0.000 0.907 625 Q HN 0.708 nan 8.270 nan 0.000 0.418 626 M N 0.817 119.750 119.600 -1.111 0.000 2.082 626 M HA -0.210 4.270 4.480 0.000 0.000 0.258 626 M C 2.369 178.343 176.300 -0.544 0.000 1.071 626 M CA 2.375 57.163 55.300 -0.853 0.000 1.103 626 M CB -0.374 31.944 32.600 -0.472 0.000 1.307 626 M HN 0.275 nan 8.290 nan 0.000 0.409 627 T N -1.264 112.986 114.554 -0.506 0.000 2.962 627 T HA 0.077 4.427 4.350 0.000 0.000 0.270 627 T C 1.662 176.080 174.700 -0.470 0.000 1.088 627 T CA 1.068 62.930 62.100 -0.396 0.000 1.127 627 T CB -0.633 68.034 68.868 -0.335 0.000 0.883 627 T HN 0.516 nan 8.240 nan 0.000 0.493 628 A N 1.241 123.624 122.820 -0.729 0.000 1.968 628 A HA 0.333 4.653 4.320 0.000 0.000 0.217 628 A C 1.501 178.932 177.584 -0.256 0.000 1.169 628 A CA 1.171 52.878 52.037 -0.550 0.000 0.638 628 A CB -0.451 18.173 19.000 -0.627 0.000 0.812 628 A HN 1.000 nan 8.150 nan 0.000 0.446 629 F N -5.278 114.568 119.950 -0.173 0.000 3.169 629 F HA 0.294 4.821 4.527 0.000 0.000 0.342 629 F C 0.634 176.390 175.800 -0.073 0.000 1.268 629 F CA -0.470 57.466 58.000 -0.107 0.000 0.940 629 F CB -1.175 37.774 39.000 -0.085 0.000 1.561 629 F HN 0.257 nan 8.300 nan 0.000 0.495 630 H N 1.661 120.753 119.070 0.037 0.000 2.423 630 H HA 0.081 4.637 4.556 0.000 0.000 0.297 630 H C 1.554 176.942 175.328 0.100 0.000 1.075 630 H CA 2.010 58.138 56.048 0.132 0.000 1.342 630 H CB 0.253 30.028 29.762 0.021 0.000 1.395 630 H HN 0.449 nan 8.280 nan 0.000 0.530 631 L N 0.427 121.655 121.223 0.008 0.000 2.131 631 L HA -0.157 4.183 4.340 0.000 0.000 0.210 631 L C 1.914 178.738 176.870 -0.077 0.000 1.092 631 L CA 1.066 55.880 54.840 -0.045 0.000 0.759 631 L CB -0.242 41.818 42.059 0.001 0.000 0.903 631 L HN 0.238 nan 8.230 nan 0.000 0.435 632 D N -0.583 119.795 120.400 -0.037 0.000 2.317 632 D HA -0.081 4.559 4.640 0.000 0.000 0.211 632 D C 2.268 178.486 176.300 -0.137 0.000 0.966 632 D CA 0.775 54.736 54.000 -0.063 0.000 0.876 632 D CB 0.344 41.128 40.800 -0.027 0.000 0.927 632 D HN 0.171 nan 8.370 nan 0.000 0.519 633 V N 0.991 120.817 119.914 -0.148 0.000 2.358 633 V HA -0.184 3.936 4.120 0.000 0.000 0.246 633 V C 2.631 178.583 176.094 -0.237 0.000 1.047 633 V CA 1.014 63.193 62.300 -0.202 0.000 1.035 633 V CB -0.221 31.541 31.823 -0.102 0.000 0.658 633 V HN 0.055 nan 8.190 nan 0.000 0.452 634 V N -0.499 119.282 119.914 -0.222 0.000 2.548 634 V HA -0.079 4.042 4.120 0.000 0.000 0.249 634 V C 1.524 177.595 176.094 -0.039 0.000 1.055 634 V CA 0.741 62.974 62.300 -0.112 0.000 1.065 634 V CB -0.700 31.061 31.823 -0.104 0.000 0.681 634 V HN 0.479 nan 8.190 nan 0.000 0.462 635 R N 1.730 122.187 120.500 -0.072 0.000 2.523 635 R HA -0.018 4.322 4.340 0.000 0.000 0.281 635 R C -2.443 173.843 176.300 -0.023 0.000 0.969 635 R CA -0.766 55.305 56.100 -0.048 0.000 1.093 635 R CB 0.197 30.458 30.300 -0.065 0.000 0.917 635 R HN 0.233 nan 8.270 nan 0.000 0.408 636 P HA 0.111 nan 4.420 nan 0.000 0.276 636 P C -1.306 175.940 177.300 -0.090 0.000 1.244 636 P CA -0.131 62.872 63.100 -0.161 0.000 0.801 636 P CB 0.864 32.172 31.700 -0.654 0.000 1.006 637 E N 1.568 121.764 120.200 -0.006 0.000 2.141 637 E HA 0.396 4.746 4.350 0.000 0.000 0.259 637 E C 0.982 177.549 176.600 -0.055 0.000 0.883 637 E CA -0.214 56.195 56.400 0.015 0.000 0.744 637 E CB 1.033 30.815 29.700 0.137 0.000 1.150 637 E HN 0.693 nan 8.360 nan 0.000 0.420 638 G N 6.092 114.852 108.800 -0.067 0.000 2.651 638 G HA2 -0.300 3.660 3.960 0.000 0.000 0.315 638 G HA3 -0.300 3.660 3.960 0.000 0.000 0.315 638 G C -1.333 173.520 174.900 -0.079 0.000 1.258 638 G CA 0.279 45.349 45.100 -0.050 0.000 1.002 638 G HN 0.530 nan 8.290 nan 0.000 0.551 639 P HA 0.287 nan 4.420 nan 0.000 0.255 639 P C 0.206 177.536 177.300 0.051 0.000 1.248 639 P CA 0.413 63.550 63.100 0.062 0.000 0.807 639 P CB 0.135 31.873 31.700 0.064 0.000 1.150 640 V N 1.188 121.034 119.914 -0.113 0.000 2.432 640 V HA 0.218 4.338 4.120 0.000 0.000 0.275 640 V C -0.150 175.679 176.094 -0.443 0.000 1.043 640 V CA -0.467 61.715 62.300 -0.197 0.000 0.925 640 V CB -0.023 31.686 31.823 -0.190 0.000 0.985 640 V HN -0.042 nan 8.190 nan 0.000 0.466 641 Y N 3.929 124.013 120.300 -0.360 0.000 2.446 641 Y HA 0.728 5.279 4.550 0.000 0.000 0.338 641 Y C -0.315 175.251 175.900 -0.556 0.000 1.055 641 Y CA -0.988 56.952 58.100 -0.266 0.000 1.101 641 Y CB 1.746 40.135 38.460 -0.118 0.000 1.221 641 Y HN 0.501 nan 8.280 nan 0.000 0.460 642 F N 1.130 121.134 119.950 0.089 0.000 2.508 642 F HA 0.834 5.361 4.527 0.000 0.000 0.325 642 F C 0.128 175.934 175.800 0.010 0.000 1.090 642 F CA -0.762 57.261 58.000 0.040 0.000 0.945 642 F CB 1.754 40.752 39.000 -0.003 0.000 1.156 642 F HN 0.546 nan 8.300 nan 0.000 0.463 643 A N 1.140 124.039 122.820 0.131 0.000 2.567 643 A HA 0.968 5.288 4.320 0.000 0.000 0.289 643 A C -0.362 177.215 177.584 -0.012 0.000 1.177 643 A CA -0.421 51.639 52.037 0.039 0.000 0.694 643 A CB 1.398 20.424 19.000 0.043 0.000 1.292 643 A HN 1.793 nan 8.150 nan 0.000 0.425 644 G N -0.665 108.127 108.800 -0.013 0.000 2.576 644 G HA2 0.281 4.241 3.960 0.000 0.000 0.686 644 G HA3 0.281 4.241 3.960 0.000 0.000 0.686 644 G C 0.440 175.357 174.900 0.027 0.000 1.242 644 G CA 0.652 45.778 45.100 0.043 0.000 0.819 644 G HN 1.465 nan 8.290 nan 0.000 0.655 645 E N 0.300 120.579 120.200 0.132 0.000 2.257 645 E HA -0.399 3.951 4.350 0.000 0.000 0.229 645 E C 1.949 178.695 176.600 0.243 0.000 1.089 645 E CA 2.910 59.408 56.400 0.162 0.000 0.947 645 E CB -0.421 29.343 29.700 0.107 0.000 0.808 645 E HN 0.984 nan 8.360 nan 0.000 0.471 646 H N -0.584 118.521 119.070 0.058 0.000 2.495 646 H HA 0.019 4.575 4.556 0.000 0.000 0.287 646 H C 2.199 177.719 175.328 0.321 0.000 1.033 646 H CA 1.164 57.227 56.048 0.025 0.000 1.307 646 H CB -0.654 29.025 29.762 -0.139 0.000 1.401 646 H HN 0.124 nan 8.280 nan 0.000 0.555 647 V N 1.629 121.404 119.914 -0.232 0.000 2.871 647 V HA -0.120 4.000 4.120 0.000 0.000 0.256 647 V C 1.881 178.088 176.094 0.188 0.000 1.082 647 V CA 0.921 63.180 62.300 -0.070 0.000 1.105 647 V CB -0.523 31.201 31.823 -0.166 0.000 0.713 647 V HN 0.588 nan 8.190 nan 0.000 0.473 648 S N 0.030 115.844 115.700 0.190 0.000 2.546 648 S HA 0.399 4.869 4.470 0.000 0.000 0.265 648 S C 0.232 174.864 174.600 0.054 0.000 1.190 648 S CA -0.257 58.034 58.200 0.152 0.000 1.014 648 S CB 0.775 64.030 63.200 0.092 0.000 1.087 648 S HN 0.179 nan 8.310 nan 0.000 0.525 649 L N -0.154 121.007 121.223 -0.103 0.000 3.347 649 L HA 0.410 4.751 4.340 0.000 0.000 0.306 649 L C -0.159 176.579 176.870 -0.221 0.000 1.301 649 L CA 0.077 54.721 54.840 -0.326 0.000 0.985 649 L CB 0.174 42.093 42.059 -0.234 0.000 1.400 649 L HN 0.664 nan 8.230 nan 0.000 0.601 650 K N 0.032 120.370 120.400 -0.104 0.000 3.271 650 K HA 0.295 4.615 4.320 0.000 0.000 0.192 650 K C -0.300 176.455 176.600 0.258 0.000 1.108 650 K CA -0.328 56.017 56.287 0.097 0.000 0.902 650 K CB 0.654 33.193 32.500 0.065 0.000 0.889 650 K HN 0.295 nan 8.250 nan 0.000 0.520 651 H N 0.707 119.826 119.070 0.082 0.000 2.948 651 H HA -0.025 4.531 4.556 0.000 0.000 0.351 651 H C 1.028 176.270 175.328 -0.144 0.000 1.079 651 H CA 0.462 56.486 56.048 -0.041 0.000 1.407 651 H CB 0.609 30.277 29.762 -0.157 0.000 1.373 651 H HN 0.573 nan 8.280 nan 0.000 0.605 652 A N 1.735 124.488 122.820 -0.112 0.000 2.860 652 A HA -0.224 4.096 4.320 0.000 0.000 0.267 652 A C -0.692 176.583 177.584 -0.515 0.000 1.421 652 A CA 1.370 53.175 52.037 -0.386 0.000 0.831 652 A CB -2.143 16.507 19.000 -0.584 0.000 1.041 652 A HN 0.746 nan 8.150 nan 0.000 0.623 653 W N -2.206 119.060 121.300 -0.056 0.000 3.127 653 W HA 0.642 5.302 4.660 0.000 0.000 0.330 653 W C 1.083 177.583 176.519 -0.033 0.000 1.187 653 W CA -0.709 56.611 57.345 -0.042 0.000 1.198 653 W CB 0.938 30.381 29.460 -0.028 0.000 1.408 653 W HN 0.056 nan 8.180 nan 0.000 0.529 654 I N 0.818 121.567 120.570 0.298 0.000 2.286 654 I HA -0.217 3.953 4.170 0.000 0.000 0.245 654 I C 2.250 178.437 176.117 0.117 0.000 1.104 654 I CA 1.253 62.641 61.300 0.146 0.000 1.397 654 I CB -0.185 37.881 38.000 0.109 0.000 1.072 654 I HN 0.593 nan 8.210 nan 0.000 0.417 655 E N 1.460 121.723 120.200 0.104 0.000 2.114 655 E HA -0.228 4.122 4.350 0.000 0.000 0.199 655 E C 2.119 178.745 176.600 0.044 0.000 1.008 655 E CA 1.891 58.306 56.400 0.023 0.000 0.810 655 E CB -0.443 29.211 29.700 -0.078 0.000 0.739 655 E HN 0.471 nan 8.360 nan 0.000 0.456 656 G N 0.035 108.894 108.800 0.099 0.000 2.421 656 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 656 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 656 G C 1.644 176.592 174.900 0.079 0.000 1.171 656 G CA 1.234 46.391 45.100 0.094 0.000 0.775 656 G HN 0.471 nan 8.290 nan 0.000 0.543 657 A N 0.395 123.268 122.820 0.088 0.000 1.852 657 A HA -0.078 4.242 4.320 0.000 0.000 0.217 657 A C 2.623 180.233 177.584 0.044 0.000 1.215 657 A CA 2.533 54.609 52.037 0.065 0.000 0.641 657 A CB -1.126 17.910 19.000 0.061 0.000 0.838 657 A HN 0.358 nan 8.150 nan 0.000 0.450 658 V N 0.298 120.234 119.914 0.037 0.000 2.250 658 V HA -0.362 3.758 4.120 0.000 0.000 0.250 658 V C 2.593 178.697 176.094 0.017 0.000 1.060 658 V CA 2.668 64.981 62.300 0.022 0.000 1.030 658 V CB -1.001 30.832 31.823 0.017 0.000 0.643 658 V HN 0.806 nan 8.190 nan 0.000 0.445 659 E N 0.489 120.700 120.200 0.018 0.000 2.086 659 E HA -0.319 4.031 4.350 0.000 0.000 0.200 659 E C 2.166 178.778 176.600 0.020 0.000 1.012 659 E CA 2.492 58.900 56.400 0.013 0.000 0.812 659 E CB -0.215 29.492 29.700 0.013 0.000 0.743 659 E HN 0.815 nan 8.360 nan 0.000 0.453 660 T N -1.939 112.632 114.554 0.028 0.000 3.023 660 T HA 0.196 4.546 4.350 0.000 0.000 0.266 660 T C 1.857 176.572 174.700 0.026 0.000 1.093 660 T CA 0.691 62.809 62.100 0.030 0.000 1.129 660 T CB 0.014 68.899 68.868 0.028 0.000 0.899 660 T HN 0.272 nan 8.240 nan 0.000 0.491 661 A N 1.741 124.573 122.820 0.020 0.000 1.841 661 A HA 0.074 4.394 4.320 0.000 0.000 0.214 661 A C 2.567 180.151 177.584 0.001 0.000 1.195 661 A CA 1.541 53.585 52.037 0.012 0.000 0.611 661 A CB -1.219 17.787 19.000 0.010 0.000 0.835 661 A HN 0.349 nan 8.150 nan 0.000 0.443 662 V N 0.564 120.478 119.914 -0.000 0.000 2.219 662 V HA -0.350 3.770 4.120 0.000 0.000 0.248 662 V C 2.685 178.774 176.094 -0.008 0.000 1.053 662 V CA 2.589 64.884 62.300 -0.007 0.000 1.009 662 V CB -0.933 30.887 31.823 -0.005 0.000 0.636 662 V HN 0.732 nan 8.190 nan 0.000 0.445 663 R N 0.253 120.757 120.500 0.005 0.000 2.153 663 R HA -0.271 4.069 4.340 0.000 0.000 0.252 663 R C 2.163 178.470 176.300 0.013 0.000 1.158 663 R CA 2.070 58.179 56.100 0.014 0.000 0.975 663 R CB -0.474 29.844 30.300 0.030 0.000 0.871 663 R HN 0.525 nan 8.270 nan 0.000 0.450 664 A N 0.558 123.385 122.820 0.012 0.000 1.855 664 A HA -0.031 4.289 4.320 0.000 0.000 0.215 664 A C 2.415 179.940 177.584 -0.099 0.000 1.191 664 A CA 1.525 53.560 52.037 -0.003 0.000 0.613 664 A CB -0.875 18.135 19.000 0.016 0.000 0.829 664 A HN 0.552 nan 8.150 nan 0.000 0.442 665 A N -0.212 122.560 122.820 -0.079 0.000 1.940 665 A HA -0.108 4.212 4.320 0.000 0.000 0.219 665 A C 2.127 179.650 177.584 -0.102 0.000 1.176 665 A CA 1.537 53.514 52.037 -0.099 0.000 0.631 665 A CB -0.616 18.347 19.000 -0.062 0.000 0.814 665 A HN 0.511 nan 8.150 nan 0.000 0.446 666 I N -0.536 119.993 120.570 -0.068 0.000 2.179 666 I HA -0.301 3.869 4.170 0.000 0.000 0.242 666 I C 2.989 179.060 176.117 -0.076 0.000 1.088 666 I CA 1.135 62.401 61.300 -0.055 0.000 1.357 666 I CB -0.300 37.684 38.000 -0.026 0.000 1.051 666 I HN 0.391 nan 8.210 nan 0.000 0.409 667 A N 0.450 123.216 122.820 -0.091 0.000 1.873 667 A HA -0.173 4.147 4.320 0.000 0.000 0.215 667 A C 2.354 179.783 177.584 -0.257 0.000 1.186 667 A CA 2.041 54.015 52.037 -0.105 0.000 0.616 667 A CB -1.040 17.963 19.000 0.006 0.000 0.823 667 A HN 0.376 nan 8.150 nan 0.000 0.442 668 V N -0.832 118.806 119.914 -0.459 0.000 2.548 668 V HA -0.208 3.913 4.120 0.000 0.000 0.249 668 V C 2.057 178.019 176.094 -0.220 0.000 1.055 668 V CA 2.458 64.476 62.300 -0.471 0.000 1.065 668 V CB -1.498 30.014 31.823 -0.517 0.000 0.681 668 V HN 0.589 nan 8.190 nan 0.000 0.462 669 N N 2.769 121.372 118.700 -0.161 0.000 2.025 669 N HA -0.281 4.459 4.740 0.000 0.000 0.194 669 N C 1.774 177.241 175.510 -0.071 0.000 1.044 669 N CA 2.399 55.391 53.050 -0.097 0.000 0.851 669 N CB -0.495 37.948 38.487 -0.075 0.000 1.036 669 N HN 0.850 nan 8.380 nan 0.000 0.422 670 E N -0.717 119.446 120.200 -0.062 0.000 2.403 670 E HA 0.218 4.568 4.350 0.000 0.000 0.187 670 E C -0.484 176.099 176.600 -0.029 0.000 1.073 670 E CA -0.340 56.038 56.400 -0.037 0.000 0.888 670 E CB 0.086 29.771 29.700 -0.026 0.000 1.035 670 E HN 0.377 nan 8.360 nan 0.000 0.471 671 A N 2.605 125.398 122.820 -0.045 0.000 2.409 671 A HA 0.330 4.650 4.320 0.000 0.000 0.262 671 A C -2.146 175.435 177.584 -0.004 0.000 1.113 671 A CA -1.379 50.647 52.037 -0.018 0.000 0.790 671 A CB -0.069 18.908 19.000 -0.037 0.000 1.046 671 A HN 0.086 nan 8.150 nan 0.000 0.496 672 P HA 0.099 nan 4.420 nan 0.000 0.256 672 P C 0.226 177.533 177.300 0.012 0.000 1.189 672 P CA 0.190 63.296 63.100 0.011 0.000 0.808 672 P CB 0.321 32.032 31.700 0.018 0.000 0.793 673 V N 0.000 119.916 119.914 0.003 0.000 2.409 673 V HA 0.000 4.120 4.120 0.000 0.000 0.244 673 V CA 0.000 62.302 62.300 0.003 0.000 1.235 673 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 673 V HN 0.000 nan 8.190 nan 0.000 0.556