REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rvx_1_F DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAINGITN DATA SEQUENCE KVNSVIEKMN IQFTAVGKEF NKLEKRMENL NNKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KVKSQLKNNA KEIGNGCFEF YHKCDNECME DATA SEQUENCE SVRNGTYDY 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 0.000 174.891 174.900 -0.015 0.000 0.946 501 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 502 L N -0.208 121.011 121.223 -0.007 0.000 2.217 502 L HA 0.354 4.694 4.340 -0.000 0.000 0.211 502 L C 1.793 178.436 176.870 -0.378 0.000 1.107 502 L CA 1.681 56.408 54.840 -0.188 0.000 0.783 502 L CB -0.448 41.479 42.059 -0.220 0.000 0.919 502 L HN 0.511 nan 8.230 nan 0.000 0.442 503 F N -1.077 118.861 119.950 -0.020 0.000 2.664 503 F HA 0.386 4.912 4.527 -0.000 0.000 0.303 503 F C 1.835 177.643 175.800 0.013 0.000 1.092 503 F CA 0.347 58.343 58.000 -0.006 0.000 1.305 503 F CB -0.178 38.810 39.000 -0.019 0.000 1.054 503 F HN 0.089 nan 8.300 nan 0.000 0.565 504 G N 0.390 109.246 108.800 0.094 0.000 2.189 504 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.267 504 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.267 504 G C 1.241 176.126 174.900 -0.023 0.000 0.975 504 G CA 0.589 45.735 45.100 0.076 0.000 0.644 504 G HN 0.562 nan 8.290 nan 0.000 0.537 505 A N 0.025 122.745 122.820 -0.167 0.000 1.849 505 A HA 0.619 4.939 4.320 -0.000 0.000 0.214 505 A C 1.304 178.567 177.584 -0.534 0.000 1.269 505 A CA 0.908 52.554 52.037 -0.652 0.000 0.605 505 A CB -0.158 18.555 19.000 -0.480 0.000 0.937 505 A HN 0.776 nan 8.150 nan 0.000 0.461 506 I N -0.044 120.337 120.570 -0.316 0.000 2.683 506 I HA 0.185 4.354 4.170 -0.000 0.000 0.286 506 I C 1.389 177.392 176.117 -0.189 0.000 1.175 506 I CA 0.699 61.851 61.300 -0.248 0.000 1.429 506 I CB 0.570 38.470 38.000 -0.168 0.000 1.371 506 I HN 0.682 nan 8.210 nan 0.000 0.569 507 A N 4.146 126.857 122.820 -0.180 0.000 2.829 507 A HA -0.190 4.130 4.320 -0.000 0.000 0.267 507 A C 0.937 178.451 177.584 -0.117 0.000 1.370 507 A CA 1.248 53.211 52.037 -0.124 0.000 0.900 507 A CB -2.181 16.767 19.000 -0.087 0.000 1.044 507 A HN 1.034 nan 8.150 nan 0.000 0.691 508 G N -1.341 107.353 108.800 -0.178 0.000 3.414 508 G HA2 0.497 4.457 3.960 -0.000 0.000 0.196 508 G HA3 0.497 4.457 3.960 -0.000 0.000 0.196 508 G C 0.608 175.434 174.900 -0.123 0.000 1.486 508 G CA 0.121 45.143 45.100 -0.131 0.000 0.811 508 G HN 1.186 nan 8.290 nan 0.000 0.704 509 F N 0.205 120.081 119.950 -0.123 0.000 2.773 509 F HA 0.444 4.970 4.527 -0.000 0.000 0.299 509 F C 0.374 176.069 175.800 -0.176 0.000 1.204 509 F CA -0.171 57.737 58.000 -0.154 0.000 1.454 509 F CB -0.279 38.601 39.000 -0.200 0.000 1.117 509 F HN -0.108 nan 8.300 nan 0.000 0.590 510 I N 1.192 121.489 120.570 -0.455 0.000 2.782 510 I HA 0.120 4.290 4.170 -0.000 0.000 0.279 510 I C 0.691 176.655 176.117 -0.255 0.000 1.247 510 I CA -0.396 60.679 61.300 -0.374 0.000 1.062 510 I CB 0.736 38.383 38.000 -0.588 0.000 1.421 510 I HN 0.084 nan 8.210 nan 0.000 0.558 511 E N 2.906 123.025 120.200 -0.134 0.000 2.172 511 E HA -0.215 4.134 4.350 -0.000 0.000 0.213 511 E C 1.166 177.709 176.600 -0.095 0.000 1.051 511 E CA 1.596 57.944 56.400 -0.088 0.000 0.860 511 E CB 0.069 29.750 29.700 -0.032 0.000 0.755 511 E HN 0.739 nan 8.360 nan 0.000 0.462 512 G N -0.968 107.772 108.800 -0.100 0.000 2.866 512 G HA2 0.556 4.515 3.960 -0.000 0.000 0.289 512 G HA3 0.556 4.515 3.960 -0.000 0.000 0.289 512 G C -0.803 173.993 174.900 -0.172 0.000 1.396 512 G CA -0.335 44.709 45.100 -0.094 0.000 0.848 512 G HN 0.246 nan 8.290 nan 0.000 0.515 513 G N -1.731 106.995 108.800 -0.124 0.000 2.521 513 G HA2 0.521 4.481 3.960 -0.000 0.000 0.323 513 G HA3 0.521 4.481 3.960 -0.000 0.000 0.323 513 G C -1.201 173.712 174.900 0.023 0.000 1.211 513 G CA -0.623 44.369 45.100 -0.180 0.000 0.979 513 G HN 0.382 nan 8.290 nan 0.000 0.490 514 W N 1.585 122.888 121.300 0.005 0.000 2.282 514 W HA 0.318 4.978 4.660 -0.000 0.000 0.322 514 W C 1.280 177.705 176.519 -0.157 0.000 1.011 514 W CA -1.015 56.305 57.345 -0.042 0.000 1.392 514 W CB 0.340 29.792 29.460 -0.014 0.000 1.215 514 W HN 0.706 nan 8.180 nan 0.000 0.394 515 T N -1.479 113.125 114.554 0.083 0.000 3.007 515 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 515 T C 1.906 176.525 174.700 -0.134 0.000 1.107 515 T CA 1.427 63.520 62.100 -0.011 0.000 1.118 515 T CB 0.040 68.913 68.868 0.008 0.000 0.889 515 T HN 0.396 nan 8.240 nan 0.000 0.506 516 G N 0.820 109.424 108.800 -0.326 0.000 2.448 516 G HA2 0.096 4.056 3.960 -0.000 0.000 0.218 516 G HA3 0.096 4.056 3.960 -0.000 0.000 0.218 516 G C 0.578 174.973 174.900 -0.841 0.000 1.135 516 G CA 0.001 44.675 45.100 -0.710 0.000 0.784 516 G HN 0.598 nan 8.290 nan 0.000 0.543 517 M N 1.670 120.871 119.600 -0.665 0.000 2.120 517 M HA 0.467 4.946 4.480 -0.000 0.000 0.354 517 M C 0.518 176.767 176.300 -0.086 0.000 1.287 517 M CA -0.275 54.884 55.300 -0.235 0.000 1.103 517 M CB 0.814 33.481 32.600 0.112 0.000 1.623 517 M HN 0.207 nan 8.290 nan 0.000 0.471 518 I N 0.385 120.921 120.570 -0.056 0.000 4.160 518 I HA 0.307 4.476 4.170 -0.000 0.000 0.325 518 I C -0.217 175.869 176.117 -0.053 0.000 1.455 518 I CA -0.392 60.878 61.300 -0.050 0.000 1.142 518 I CB 0.296 38.265 38.000 -0.051 0.000 1.262 518 I HN 0.499 nan 8.210 nan 0.000 0.483 519 D N 2.229 122.609 120.400 -0.033 0.000 2.301 519 D HA 0.286 4.925 4.640 -0.000 0.000 0.206 519 D C 1.079 177.314 176.300 -0.109 0.000 0.979 519 D CA 0.981 54.952 54.000 -0.049 0.000 0.874 519 D CB 1.305 42.105 40.800 -0.000 0.000 0.968 519 D HN 0.566 nan 8.370 nan 0.000 0.510 520 G N -1.034 107.695 108.800 -0.118 0.000 2.619 520 G HA2 0.181 4.140 3.960 -0.000 0.000 0.305 520 G HA3 0.181 4.140 3.960 -0.000 0.000 0.305 520 G C -0.712 174.065 174.900 -0.205 0.000 1.330 520 G CA -0.602 44.354 45.100 -0.240 0.000 0.789 520 G HN -0.096 nan 8.290 nan 0.000 0.487 521 W N -0.333 120.723 121.300 -0.405 0.000 2.523 521 W HA 0.283 4.943 4.660 -0.000 0.000 0.278 521 W C 0.125 176.318 176.519 -0.542 0.000 1.236 521 W CA 0.431 57.406 57.345 -0.618 0.000 1.306 521 W CB -0.356 28.487 29.460 -1.028 0.000 1.101 521 W HN 0.330 nan 8.180 nan 0.000 0.577 522 Y N -0.653 119.733 120.300 0.144 0.000 2.499 522 Y HA 0.723 5.272 4.550 -0.000 0.000 0.347 522 Y C 0.712 176.608 175.900 -0.006 0.000 0.987 522 Y CA -0.857 57.247 58.100 0.008 0.000 1.044 522 Y CB 1.703 40.143 38.460 -0.034 0.000 1.245 522 Y HN -0.172 nan 8.280 nan 0.000 0.461 523 G N 0.410 109.264 108.800 0.091 0.000 2.490 523 G HA2 0.519 4.479 3.960 -0.000 0.000 0.308 523 G HA3 0.519 4.479 3.960 -0.000 0.000 0.308 523 G C -2.392 172.520 174.900 0.020 0.000 1.286 523 G CA -0.880 44.244 45.100 0.040 0.000 0.825 523 G HN 0.413 nan 8.290 nan 0.000 0.479 524 Y N -1.211 119.377 120.300 0.479 0.000 2.598 524 Y HA 0.658 5.208 4.550 -0.000 0.000 0.340 524 Y C 1.122 177.234 175.900 0.354 0.000 1.038 524 Y CA -0.893 57.499 58.100 0.487 0.000 1.100 524 Y CB 1.864 40.494 38.460 0.283 0.000 1.281 524 Y HN 0.666 nan 8.280 nan 0.000 0.488 525 H N 0.376 119.618 119.070 0.286 0.000 2.334 525 H HA 0.067 4.623 4.556 -0.000 0.000 0.307 525 H C -0.068 175.317 175.328 0.096 0.000 1.092 525 H CA 1.777 57.715 56.048 -0.183 0.000 1.567 525 H CB 0.189 29.648 29.762 -0.505 0.000 1.505 525 H HN 0.863 nan 8.280 nan 0.000 0.637 526 H N 0.693 119.933 119.070 0.284 0.000 4.560 526 H HA -0.180 4.375 4.556 -0.000 0.000 0.259 526 H C -0.865 174.556 175.328 0.154 0.000 0.556 526 H CA 1.420 57.574 56.048 0.176 0.000 0.698 526 H CB -0.874 28.923 29.762 0.058 0.000 1.001 526 H HN 0.804 nan 8.280 nan 0.000 0.304 527 Q N 2.187 121.751 119.800 -0.394 0.000 2.725 527 Q HA 0.402 4.742 4.340 -0.000 0.000 0.340 527 Q C 0.230 176.102 176.000 -0.214 0.000 0.715 527 Q CA 0.020 55.567 55.803 -0.428 0.000 0.951 527 Q CB 0.637 29.267 28.738 -0.180 0.000 1.256 527 Q HN 1.027 nan 8.270 nan 0.000 0.495 528 N N -0.374 118.240 118.700 -0.142 0.000 2.134 528 N HA -0.362 4.378 4.740 -0.000 0.000 0.204 528 N C 0.804 176.273 175.510 -0.069 0.000 0.732 528 N CA 1.265 54.268 53.050 -0.078 0.000 1.443 528 N CB -1.393 37.066 38.487 -0.046 0.000 1.597 528 N HN 0.872 nan 8.380 nan 0.000 0.388 529 E N 0.572 120.742 120.200 -0.050 0.000 2.295 529 E HA -0.361 3.989 4.350 -0.000 0.000 0.240 529 E C 1.049 177.631 176.600 -0.031 0.000 0.917 529 E CA 2.625 59.005 56.400 -0.033 0.000 0.956 529 E CB -0.385 29.299 29.700 -0.027 0.000 0.956 529 E HN 0.586 nan 8.360 nan 0.000 0.549 530 Q N 0.236 120.022 119.800 -0.022 0.000 2.466 530 Q HA 0.191 4.531 4.340 -0.000 0.000 0.210 530 Q C 0.435 176.422 176.000 -0.022 0.000 0.961 530 Q CA 0.291 56.087 55.803 -0.011 0.000 0.953 530 Q CB 0.696 29.441 28.738 0.010 0.000 1.011 530 Q HN 0.492 nan 8.270 nan 0.000 0.516 531 G N -0.423 108.339 108.800 -0.063 0.000 2.381 531 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.672 531 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.672 531 G C -0.697 174.071 174.900 -0.219 0.000 1.324 531 G CA -0.703 44.341 45.100 -0.093 0.000 0.975 531 G HN 0.081 nan 8.290 nan 0.000 0.593 532 S N -1.141 114.431 115.700 -0.214 0.000 2.647 532 S HA 1.002 5.472 4.470 -0.000 0.000 0.284 532 S C 0.808 175.229 174.600 -0.298 0.000 1.134 532 S CA 0.830 58.823 58.200 -0.344 0.000 1.027 532 S CB 1.186 64.281 63.200 -0.175 0.000 1.180 532 S HN 2.515 nan 8.310 nan 0.000 0.521 533 G N -0.847 107.659 108.800 -0.491 0.000 2.369 533 G HA2 0.330 4.289 3.960 -0.000 0.000 0.293 533 G HA3 0.330 4.289 3.960 -0.000 0.000 0.293 533 G C -2.414 172.071 174.900 -0.691 0.000 1.301 533 G CA -0.912 43.972 45.100 -0.360 0.000 0.913 533 G HN 0.463 nan 8.290 nan 0.000 0.540 534 Y N -0.495 119.697 120.300 -0.179 0.000 2.570 534 Y HA 0.801 5.351 4.550 -0.000 0.000 0.345 534 Y C 0.475 176.374 175.900 -0.001 0.000 1.014 534 Y CA -0.047 57.968 58.100 -0.142 0.000 1.063 534 Y CB 2.735 41.118 38.460 -0.130 0.000 1.272 534 Y HN 1.350 nan 8.280 nan 0.000 0.477 535 A N 1.136 124.116 122.820 0.267 0.000 2.480 535 A HA 0.764 5.084 4.320 -0.000 0.000 0.289 535 A C -1.385 176.390 177.584 0.319 0.000 1.044 535 A CA -0.433 51.736 52.037 0.219 0.000 0.761 535 A CB 0.379 19.453 19.000 0.124 0.000 1.289 535 A HN 0.937 nan 8.150 nan 0.000 0.401 536 A N 1.586 124.540 122.820 0.224 0.000 2.354 536 A HA 0.573 4.893 4.320 -0.000 0.000 0.269 536 A C -0.062 177.664 177.584 0.238 0.000 1.109 536 A CA -0.025 52.132 52.037 0.199 0.000 0.800 536 A CB 0.201 19.255 19.000 0.090 0.000 1.045 536 A HN 0.873 nan 8.150 nan 0.000 0.489 537 D N 1.517 122.060 120.400 0.238 0.000 2.422 537 D HA 0.195 4.835 4.640 -0.000 0.000 0.227 537 D C 1.123 177.536 176.300 0.189 0.000 1.190 537 D CA -0.218 53.965 54.000 0.304 0.000 0.905 537 D CB 0.577 41.535 40.800 0.263 0.000 1.034 537 D HN 0.414 nan 8.370 nan 0.000 0.507 538 Q N 2.853 122.739 119.800 0.143 0.000 2.096 538 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 538 Q C 1.594 177.653 176.000 0.099 0.000 0.982 538 Q CA 1.164 57.018 55.803 0.085 0.000 0.850 538 Q CB -0.284 28.489 28.738 0.058 0.000 0.901 538 Q HN 0.411 nan 8.270 nan 0.000 0.422 539 K N 0.781 121.252 120.400 0.118 0.000 2.015 539 K HA -0.127 4.193 4.320 -0.000 0.000 0.216 539 K C 2.200 178.885 176.600 0.141 0.000 1.052 539 K CA 2.129 58.484 56.287 0.114 0.000 0.937 539 K CB -0.513 32.055 32.500 0.114 0.000 0.719 539 K HN 0.062 nan 8.250 nan 0.000 0.446 540 S N -0.591 115.220 115.700 0.186 0.000 2.368 540 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 540 S C 1.930 176.753 174.600 0.371 0.000 1.029 540 S CA 1.609 59.967 58.200 0.263 0.000 0.988 540 S CB -0.462 62.916 63.200 0.296 0.000 0.838 540 S HN 0.492 nan 8.310 nan 0.000 0.462 541 T N 1.697 116.404 114.554 0.254 0.000 2.746 541 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 541 T C 1.976 176.726 174.700 0.082 0.000 1.039 541 T CA 1.472 63.617 62.100 0.075 0.000 1.142 541 T CB -0.332 68.476 68.868 -0.100 0.000 0.866 541 T HN 0.218 nan 8.240 nan 0.000 0.444 542 Q N 1.534 121.377 119.800 0.071 0.000 2.050 542 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 542 Q C 2.226 178.303 176.000 0.129 0.000 0.980 542 Q CA 1.467 57.305 55.803 0.058 0.000 0.840 542 Q CB -0.560 28.204 28.738 0.043 0.000 0.898 542 Q HN 0.359 nan 8.270 nan 0.000 0.424 543 N N -0.090 118.709 118.700 0.164 0.000 2.094 543 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 543 N C 1.467 177.159 175.510 0.303 0.000 1.023 543 N CA 1.568 54.735 53.050 0.195 0.000 0.857 543 N CB -0.427 38.168 38.487 0.179 0.000 1.013 543 N HN 0.392 nan 8.380 nan 0.000 0.426 544 A N 1.059 124.116 122.820 0.396 0.000 1.930 544 A HA -0.020 4.299 4.320 -0.000 0.000 0.217 544 A C 2.347 180.299 177.584 0.614 0.000 1.175 544 A CA 0.722 53.124 52.037 0.608 0.000 0.627 544 A CB -0.483 18.935 19.000 0.698 0.000 0.815 544 A HN 0.200 nan 8.150 nan 0.000 0.443 545 I N 0.109 120.930 120.570 0.417 0.000 2.252 545 I HA -0.236 3.933 4.170 -0.000 0.000 0.245 545 I C 2.028 178.265 176.117 0.200 0.000 1.102 545 I CA 1.022 62.485 61.300 0.271 0.000 1.385 545 I CB -0.437 37.558 38.000 -0.008 0.000 1.064 545 I HN 0.324 nan 8.210 nan 0.000 0.414 546 N N 1.247 120.043 118.700 0.159 0.000 2.084 546 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 546 N C 1.916 177.484 175.510 0.097 0.000 1.030 546 N CA 1.675 54.789 53.050 0.106 0.000 0.849 546 N CB -0.864 37.676 38.487 0.089 0.000 1.012 546 N HN 0.393 nan 8.380 nan 0.000 0.423 547 G N 1.651 110.527 108.800 0.126 0.000 2.446 547 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 547 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 547 G C 1.624 176.497 174.900 -0.045 0.000 1.168 547 G CA 0.441 45.545 45.100 0.007 0.000 0.771 547 G HN 0.266 nan 8.290 nan 0.000 0.551 548 I N 0.758 121.367 120.570 0.065 0.000 2.394 548 I HA -0.120 4.050 4.170 -0.000 0.000 0.251 548 I C 2.853 179.016 176.117 0.076 0.000 1.136 548 I CA 1.179 62.516 61.300 0.062 0.000 1.425 548 I CB -0.360 37.771 38.000 0.217 0.000 1.079 548 I HN 0.106 nan 8.210 nan 0.000 0.425 549 T N 0.321 114.936 114.554 0.101 0.000 2.821 549 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 549 T C 1.690 176.409 174.700 0.032 0.000 1.046 549 T CA 1.587 63.729 62.100 0.070 0.000 1.139 549 T CB -0.327 68.580 68.868 0.065 0.000 0.871 549 T HN 0.303 nan 8.240 nan 0.000 0.454 550 N N 0.985 119.695 118.700 0.017 0.000 2.142 550 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 550 N C 1.772 177.271 175.510 -0.018 0.000 1.023 550 N CA 1.133 54.181 53.050 -0.004 0.000 0.852 550 N CB -0.092 38.388 38.487 -0.013 0.000 0.998 550 N HN 0.317 nan 8.380 nan 0.000 0.424 551 K N 0.105 120.482 120.400 -0.038 0.000 1.991 551 K HA -0.129 4.191 4.320 -0.000 0.000 0.212 551 K C 1.705 178.292 176.600 -0.021 0.000 1.049 551 K CA 1.640 57.898 56.287 -0.049 0.000 0.932 551 K CB -0.360 32.089 32.500 -0.084 0.000 0.717 551 K HN 0.020 nan 8.250 nan 0.000 0.441 552 V N 2.352 122.264 119.914 -0.004 0.000 2.332 552 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 552 V C 2.027 178.122 176.094 0.002 0.000 1.055 552 V CA 2.078 64.382 62.300 0.006 0.000 1.038 552 V CB -0.703 31.135 31.823 0.025 0.000 0.651 552 V HN 0.431 nan 8.190 nan 0.000 0.450 553 N N -0.009 118.693 118.700 0.003 0.000 2.244 553 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 553 N C 2.071 177.578 175.510 -0.004 0.000 1.016 553 N CA 1.547 54.596 53.050 -0.001 0.000 0.866 553 N CB -0.261 38.227 38.487 0.002 0.000 0.980 553 N HN 0.425 nan 8.380 nan 0.000 0.430 554 S N 0.336 116.032 115.700 -0.006 0.000 2.355 554 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 554 S C 2.274 176.874 174.600 -0.000 0.000 1.031 554 S CA 0.577 58.775 58.200 -0.004 0.000 0.993 554 S CB -0.227 62.968 63.200 -0.009 0.000 0.859 554 S HN 0.057 nan 8.310 nan 0.000 0.453 555 V N 2.466 122.379 119.914 -0.001 0.000 2.287 555 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 555 V C 2.089 178.181 176.094 -0.003 0.000 1.053 555 V CA 1.725 64.028 62.300 0.004 0.000 1.027 555 V CB -0.731 31.093 31.823 0.002 0.000 0.646 555 V HN 0.447 nan 8.190 nan 0.000 0.447 556 I N -0.344 120.219 120.570 -0.012 0.000 2.179 556 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 556 I C 2.574 178.671 176.117 -0.032 0.000 1.088 556 I CA 1.727 63.012 61.300 -0.026 0.000 1.357 556 I CB -0.486 37.500 38.000 -0.023 0.000 1.051 556 I HN 0.363 nan 8.210 nan 0.000 0.409 557 E N 0.795 120.983 120.200 -0.020 0.000 2.085 557 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 557 E C 2.063 178.653 176.600 -0.017 0.000 0.994 557 E CA 0.969 57.358 56.400 -0.019 0.000 0.801 557 E CB 0.047 29.742 29.700 -0.008 0.000 0.743 557 E HN 0.262 nan 8.360 nan 0.000 0.453 558 K N -0.102 120.297 120.400 -0.003 0.000 2.209 558 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 558 K C 0.620 177.216 176.600 -0.008 0.000 1.048 558 K CA 0.625 56.922 56.287 0.017 0.000 0.940 558 K CB 0.023 32.552 32.500 0.047 0.000 0.729 558 K HN 0.151 nan 8.250 nan 0.000 0.451 559 M N 2.748 122.313 119.600 -0.059 0.000 2.319 559 M HA 0.098 4.577 4.480 -0.000 0.000 0.343 559 M C -0.366 175.835 176.300 -0.165 0.000 1.364 559 M CA -0.586 54.618 55.300 -0.159 0.000 1.292 559 M CB -0.206 32.288 32.600 -0.177 0.000 1.432 559 M HN -0.053 nan 8.290 nan 0.000 0.448 560 N N 1.853 120.457 118.700 -0.160 0.000 2.381 560 N HA 0.095 4.835 4.740 -0.000 0.000 0.241 560 N C -0.006 175.365 175.510 -0.231 0.000 1.279 560 N CA -0.354 52.613 53.050 -0.138 0.000 0.896 560 N CB 1.015 39.462 38.487 -0.066 0.000 1.118 560 N HN 0.509 nan 8.380 nan 0.000 0.438 561 I N 0.640 121.039 120.570 -0.285 0.000 2.752 561 I HA -0.113 4.056 4.170 -0.000 0.000 0.287 561 I C 0.768 176.561 176.117 -0.539 0.000 1.188 561 I CA 0.289 61.327 61.300 -0.436 0.000 1.427 561 I CB 0.283 37.932 38.000 -0.585 0.000 1.365 561 I HN 0.359 nan 8.210 nan 0.000 0.585 562 Q N 6.364 125.909 119.800 -0.424 0.000 2.337 562 Q HA 0.252 4.592 4.340 -0.000 0.000 0.255 562 Q C -1.099 174.707 176.000 -0.323 0.000 0.997 562 Q CA -0.331 55.288 55.803 -0.305 0.000 0.925 562 Q CB 0.424 29.034 28.738 -0.213 0.000 1.212 562 Q HN 0.597 nan 8.270 nan 0.000 0.436 563 F N 0.708 120.618 119.950 -0.066 0.000 2.352 563 F HA 0.175 4.701 4.527 -0.000 0.000 0.304 563 F C 1.230 177.010 175.800 -0.034 0.000 1.215 563 F CA -0.530 57.443 58.000 -0.044 0.000 1.121 563 F CB 0.550 39.528 39.000 -0.037 0.000 1.329 563 F HN 0.340 nan 8.300 nan 0.000 0.528 564 T N 1.842 116.525 114.554 0.214 0.000 2.765 564 T HA 0.306 4.656 4.350 -0.000 0.000 0.275 564 T C -0.262 174.486 174.700 0.080 0.000 1.007 564 T CA 0.323 62.485 62.100 0.104 0.000 1.175 564 T CB -0.496 68.421 68.868 0.081 0.000 0.993 564 T HN 0.648 nan 8.240 nan 0.000 0.510 565 A N 3.742 126.595 122.820 0.054 0.000 2.414 565 A HA 0.689 5.009 4.320 -0.000 0.000 0.286 565 A C -0.165 177.445 177.584 0.043 0.000 1.073 565 A CA -0.788 51.280 52.037 0.052 0.000 0.727 565 A CB 1.065 20.096 19.000 0.050 0.000 1.215 565 A HN 0.909 nan 8.150 nan 0.000 0.430 566 V N -0.020 119.919 119.914 0.041 0.000 3.156 566 V HA 1.028 5.148 4.120 -0.000 0.000 0.311 566 V C 0.564 176.679 176.094 0.036 0.000 1.208 566 V CA -0.301 62.018 62.300 0.032 0.000 1.063 566 V CB 1.096 32.930 31.823 0.018 0.000 1.098 566 V HN 1.383 nan 8.190 nan 0.000 0.452 567 G N 0.163 108.980 108.800 0.028 0.000 2.616 567 G HA2 0.581 4.541 3.960 -0.000 0.000 0.268 567 G HA3 0.581 4.541 3.960 -0.000 0.000 0.268 567 G C -0.688 174.202 174.900 -0.016 0.000 1.213 567 G CA -0.639 44.480 45.100 0.030 0.000 0.926 567 G HN 0.883 nan 8.290 nan 0.000 0.523 568 K N -0.437 119.933 120.400 -0.051 0.000 2.477 568 K HA 0.347 4.667 4.320 -0.000 0.000 0.255 568 K C -0.760 175.599 176.600 -0.402 0.000 0.952 568 K CA -0.586 55.557 56.287 -0.240 0.000 0.826 568 K CB 2.775 35.084 32.500 -0.317 0.000 1.331 568 K HN 0.533 nan 8.250 nan 0.000 0.437 569 E N 1.131 121.029 120.200 -0.503 0.000 2.222 569 E HA 0.458 4.807 4.350 -0.000 0.000 0.272 569 E C -1.246 174.910 176.600 -0.741 0.000 0.982 569 E CA -0.620 55.533 56.400 -0.412 0.000 0.842 569 E CB 1.059 30.649 29.700 -0.184 0.000 1.144 569 E HN 0.224 nan 8.360 nan 0.000 0.397 570 F N 1.424 121.380 119.950 0.010 0.000 2.578 570 F HA 0.213 4.739 4.527 -0.000 0.000 0.311 570 F C 0.278 176.082 175.800 0.007 0.000 1.094 570 F CA -1.216 56.789 58.000 0.008 0.000 0.923 570 F CB 1.202 40.207 39.000 0.008 0.000 1.230 570 F HN 0.390 nan 8.300 nan 0.000 0.450 571 N N 1.348 120.150 118.700 0.170 0.000 2.347 571 N HA 0.162 4.901 4.740 -0.000 0.000 0.253 571 N C 0.733 176.303 175.510 0.099 0.000 1.274 571 N CA -0.608 52.501 53.050 0.100 0.000 0.941 571 N CB 0.447 38.972 38.487 0.063 0.000 1.200 571 N HN 0.711 nan 8.380 nan 0.000 0.514 572 K N -0.546 119.891 120.400 0.062 0.000 2.281 572 K HA -0.102 4.218 4.320 -0.000 0.000 0.203 572 K C 0.665 177.287 176.600 0.037 0.000 1.046 572 K CA 1.316 57.630 56.287 0.046 0.000 0.938 572 K CB -0.434 32.085 32.500 0.031 0.000 0.737 572 K HN 0.529 nan 8.250 nan 0.000 0.458 573 L N 1.271 122.519 121.223 0.041 0.000 2.741 573 L HA 0.180 4.519 4.340 -0.000 0.000 0.237 573 L C 0.076 176.965 176.870 0.031 0.000 1.178 573 L CA 0.027 54.884 54.840 0.029 0.000 0.973 573 L CB 0.200 42.274 42.059 0.025 0.000 1.255 573 L HN 0.184 nan 8.230 nan 0.000 0.498 574 E N -0.496 119.732 120.200 0.046 0.000 3.385 574 E HA 0.032 4.382 4.350 -0.000 0.000 0.206 574 E C 0.769 177.336 176.600 -0.056 0.000 0.997 574 E CA -0.160 56.260 56.400 0.033 0.000 1.278 574 E CB 0.852 30.641 29.700 0.148 0.000 1.165 574 E HN 0.001 nan 8.360 nan 0.000 0.452 575 K N 1.278 121.646 120.400 -0.053 0.000 2.057 575 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 575 K C 1.776 178.287 176.600 -0.148 0.000 1.050 575 K CA 1.399 57.632 56.287 -0.089 0.000 0.935 575 K CB 0.182 32.654 32.500 -0.047 0.000 0.715 575 K HN 0.066 nan 8.250 nan 0.000 0.439 576 R N -0.409 120.020 120.500 -0.119 0.000 2.081 576 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 576 R C 2.451 178.635 176.300 -0.193 0.000 1.131 576 R CA 1.803 57.829 56.100 -0.124 0.000 0.960 576 R CB -0.349 29.903 30.300 -0.079 0.000 0.856 576 R HN 0.297 nan 8.270 nan 0.000 0.436 577 M N 0.805 120.258 119.600 -0.245 0.000 2.132 577 M HA -0.185 4.295 4.480 -0.000 0.000 0.263 577 M C 2.198 178.044 176.300 -0.755 0.000 1.065 577 M CA 1.697 56.784 55.300 -0.355 0.000 1.122 577 M CB -0.010 32.449 32.600 -0.234 0.000 1.365 577 M HN 0.116 nan 8.290 nan 0.000 0.411 578 E N 0.165 119.744 120.200 -1.035 0.000 2.085 578 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 578 E C 1.413 177.737 176.600 -0.461 0.000 0.994 578 E CA 1.565 57.276 56.400 -1.149 0.000 0.801 578 E CB 0.006 29.365 29.700 -0.568 0.000 0.743 578 E HN 0.556 nan 8.360 nan 0.000 0.453 579 N N 0.702 119.225 118.700 -0.295 0.000 2.331 579 N HA -0.111 4.629 4.740 -0.000 0.000 0.180 579 N C 1.802 177.226 175.510 -0.144 0.000 1.019 579 N CA 0.428 53.379 53.050 -0.164 0.000 0.881 579 N CB -0.204 38.212 38.487 -0.119 0.000 0.972 579 N HN 0.259 nan 8.380 nan 0.000 0.435 580 L N 0.707 121.825 121.223 -0.174 0.000 2.027 580 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 580 L C 1.933 178.747 176.870 -0.093 0.000 1.074 580 L CA 1.331 56.098 54.840 -0.121 0.000 0.745 580 L CB -0.302 41.690 42.059 -0.111 0.000 0.898 580 L HN 0.103 nan 8.230 nan 0.000 0.433 581 N N 0.546 119.182 118.700 -0.107 0.000 2.104 581 N HA -0.286 4.454 4.740 -0.000 0.000 0.190 581 N C 1.601 177.123 175.510 0.020 0.000 1.024 581 N CA 2.022 55.080 53.050 0.013 0.000 0.853 581 N CB -0.181 38.383 38.487 0.128 0.000 1.008 581 N HN 0.304 nan 8.380 nan 0.000 0.424 582 N N 0.346 119.034 118.700 -0.020 0.000 2.120 582 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 582 N C 1.542 177.037 175.510 -0.024 0.000 1.024 582 N CA 1.200 54.248 53.050 -0.003 0.000 0.852 582 N CB -0.139 38.335 38.487 -0.022 0.000 1.003 582 N HN 0.275 nan 8.380 nan 0.000 0.424 583 K N -0.235 120.131 120.400 -0.057 0.000 2.097 583 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 583 K C 1.599 178.126 176.600 -0.122 0.000 1.049 583 K CA 1.123 57.361 56.287 -0.082 0.000 0.933 583 K CB -0.024 32.420 32.500 -0.092 0.000 0.717 583 K HN 0.034 nan 8.250 nan 0.000 0.442 584 V N 1.850 121.693 119.914 -0.118 0.000 2.270 584 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 584 V C 1.760 177.782 176.094 -0.120 0.000 1.043 584 V CA 2.070 64.246 62.300 -0.206 0.000 1.014 584 V CB -0.483 31.292 31.823 -0.080 0.000 0.645 584 V HN 0.383 nan 8.190 nan 0.000 0.447 585 D N 0.192 120.620 120.400 0.047 0.000 2.117 585 D HA -0.161 4.478 4.640 -0.000 0.000 0.197 585 D C 1.901 178.270 176.300 0.116 0.000 0.987 585 D CA 1.497 55.584 54.000 0.145 0.000 0.829 585 D CB -0.366 40.511 40.800 0.130 0.000 0.961 585 D HN 0.410 nan 8.370 nan 0.000 0.460 586 D N 0.001 120.427 120.400 0.043 0.000 2.144 586 D HA -0.057 4.582 4.640 -0.000 0.000 0.200 586 D C 2.160 178.469 176.300 0.013 0.000 0.978 586 D CA 1.122 55.144 54.000 0.036 0.000 0.833 586 D CB -0.575 40.230 40.800 0.007 0.000 0.961 586 D HN 0.257 nan 8.370 nan 0.000 0.470 587 G N -0.153 108.603 108.800 -0.074 0.000 2.421 587 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 587 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 587 G C 1.581 176.445 174.900 -0.060 0.000 1.171 587 G CA 0.139 45.153 45.100 -0.142 0.000 0.775 587 G HN 0.256 nan 8.290 nan 0.000 0.543 588 F N -0.205 119.769 119.950 0.041 0.000 2.146 588 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 588 F C 2.465 178.359 175.800 0.157 0.000 1.096 588 F CA 0.328 58.377 58.000 0.081 0.000 1.275 588 F CB -0.094 39.009 39.000 0.171 0.000 1.008 588 F HN 0.130 nan 8.300 nan 0.000 0.480 589 L N 0.482 121.911 121.223 0.343 0.000 2.046 589 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 589 L C 1.757 178.756 176.870 0.215 0.000 1.077 589 L CA 1.885 56.892 54.840 0.279 0.000 0.747 589 L CB -0.892 41.280 42.059 0.188 0.000 0.896 589 L HN -0.046 nan 8.230 nan 0.000 0.432 590 D N -0.253 120.227 120.400 0.134 0.000 2.117 590 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 590 D C 2.329 178.686 176.300 0.095 0.000 0.987 590 D CA 1.890 55.944 54.000 0.090 0.000 0.829 590 D CB -0.133 40.679 40.800 0.020 0.000 0.961 590 D HN 0.442 nan 8.370 nan 0.000 0.460 591 I N -0.570 120.021 120.570 0.035 0.000 2.179 591 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 591 I C 2.246 178.348 176.117 -0.024 0.000 1.088 591 I CA 1.011 62.268 61.300 -0.072 0.000 1.357 591 I CB -0.230 37.642 38.000 -0.212 0.000 1.051 591 I HN 0.088 nan 8.210 nan 0.000 0.409 592 W N 0.595 121.982 121.300 0.145 0.000 2.388 592 W HA -0.161 4.499 4.660 -0.000 0.000 0.294 592 W C 2.720 179.300 176.519 0.103 0.000 1.212 592 W CA 0.979 58.390 57.345 0.110 0.000 1.271 592 W CB -0.498 29.008 29.460 0.077 0.000 1.126 592 W HN -0.012 nan 8.180 nan 0.000 0.535 593 T N -0.634 114.118 114.554 0.330 0.000 2.777 593 T HA -0.290 4.060 4.350 -0.000 0.000 0.266 593 T C 1.311 176.129 174.700 0.196 0.000 1.040 593 T CA 1.557 63.789 62.100 0.221 0.000 1.141 593 T CB -0.664 68.307 68.868 0.172 0.000 0.868 593 T HN 0.227 nan 8.240 nan 0.000 0.444 594 Y N 2.519 122.864 120.300 0.075 0.000 2.163 594 Y HA -0.170 4.380 4.550 -0.000 0.000 0.288 594 Y C 2.264 178.189 175.900 0.041 0.000 1.136 594 Y CA 1.355 59.476 58.100 0.036 0.000 1.147 594 Y CB -0.375 38.086 38.460 0.001 0.000 0.987 594 Y HN 0.082 nan 8.280 nan 0.000 0.509 595 N N 0.665 119.500 118.700 0.226 0.000 2.043 595 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 595 N C 2.009 177.570 175.510 0.085 0.000 1.037 595 N CA 1.781 54.911 53.050 0.134 0.000 0.851 595 N CB -0.992 37.593 38.487 0.164 0.000 1.027 595 N HN 0.541 nan 8.380 nan 0.000 0.422 596 A N 1.082 123.997 122.820 0.159 0.000 1.883 596 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 596 A C 2.123 179.720 177.584 0.021 0.000 1.186 596 A CA 1.625 53.726 52.037 0.106 0.000 0.624 596 A CB -0.595 18.479 19.000 0.123 0.000 0.822 596 A HN 0.378 nan 8.150 nan 0.000 0.444 597 E N -0.645 119.547 120.200 -0.013 0.000 2.072 597 E HA -0.109 4.240 4.350 -0.000 0.000 0.191 597 E C 1.925 178.460 176.600 -0.108 0.000 0.985 597 E CA 0.732 57.100 56.400 -0.054 0.000 0.801 597 E CB -0.133 29.534 29.700 -0.055 0.000 0.750 597 E HN 0.386 nan 8.360 nan 0.000 0.452 598 L N 0.588 121.689 121.223 -0.203 0.000 2.056 598 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 598 L C 2.438 179.240 176.870 -0.113 0.000 1.078 598 L CA 1.131 55.835 54.840 -0.226 0.000 0.749 598 L CB -0.866 40.947 42.059 -0.411 0.000 0.901 598 L HN 0.247 nan 8.230 nan 0.000 0.433 599 L N -0.634 120.547 121.223 -0.070 0.000 2.042 599 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 599 L C 2.461 179.316 176.870 -0.024 0.000 1.076 599 L CA 1.570 56.394 54.840 -0.027 0.000 0.749 599 L CB -0.542 41.524 42.059 0.011 0.000 0.893 599 L HN -0.031 nan 8.230 nan 0.000 0.432 600 V N -0.540 119.361 119.914 -0.023 0.000 2.307 600 V HA -0.298 3.822 4.120 -0.000 0.000 0.245 600 V C 2.556 178.636 176.094 -0.023 0.000 1.045 600 V CA 1.941 64.231 62.300 -0.017 0.000 1.024 600 V CB -0.512 31.305 31.823 -0.011 0.000 0.651 600 V HN 0.424 nan 8.190 nan 0.000 0.449 601 L N -0.935 120.267 121.223 -0.036 0.000 2.012 601 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 601 L C 2.444 179.296 176.870 -0.030 0.000 1.073 601 L CA 1.360 56.179 54.840 -0.035 0.000 0.748 601 L CB -0.573 41.456 42.059 -0.051 0.000 0.891 601 L HN 0.297 nan 8.230 nan 0.000 0.431 602 L N -0.634 120.568 121.223 -0.036 0.000 2.046 602 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 602 L C 2.610 179.468 176.870 -0.020 0.000 1.077 602 L CA 1.605 56.429 54.840 -0.027 0.000 0.747 602 L CB -0.911 41.130 42.059 -0.031 0.000 0.896 602 L HN 0.200 nan 8.230 nan 0.000 0.432 603 E N -0.612 119.575 120.200 -0.022 0.000 2.208 603 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 603 E C 1.948 178.537 176.600 -0.019 0.000 0.988 603 E CA 0.416 56.801 56.400 -0.025 0.000 0.828 603 E CB -0.309 29.374 29.700 -0.027 0.000 0.763 603 E HN 0.450 nan 8.360 nan 0.000 0.478 604 N N 1.099 119.792 118.700 -0.012 0.000 2.166 604 N HA -0.163 4.577 4.740 -0.000 0.000 0.186 604 N C 1.781 177.293 175.510 0.005 0.000 1.019 604 N CA 0.967 54.016 53.050 -0.003 0.000 0.856 604 N CB -0.160 38.325 38.487 -0.003 0.000 0.993 604 N HN 0.180 nan 8.380 nan 0.000 0.426 605 E N 1.153 121.354 120.200 0.002 0.000 2.051 605 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 605 E C 1.819 178.435 176.600 0.026 0.000 0.991 605 E CA 1.084 57.490 56.400 0.011 0.000 0.799 605 E CB 0.087 29.789 29.700 0.004 0.000 0.748 605 E HN 0.117 nan 8.360 nan 0.000 0.449 606 R N -0.223 120.286 120.500 0.015 0.000 2.081 606 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 606 R C 2.404 178.719 176.300 0.025 0.000 1.131 606 R CA 1.737 57.850 56.100 0.021 0.000 0.960 606 R CB -1.105 29.186 30.300 -0.015 0.000 0.856 606 R HN 0.286 nan 8.270 nan 0.000 0.436 607 T N 2.236 116.786 114.554 -0.005 0.000 2.708 607 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 607 T C 2.078 176.794 174.700 0.026 0.000 1.037 607 T CA 0.986 63.072 62.100 -0.023 0.000 1.146 607 T CB -0.189 68.664 68.868 -0.025 0.000 0.865 607 T HN 0.133 nan 8.240 nan 0.000 0.435 608 L N 1.061 122.328 121.223 0.072 0.000 2.012 608 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 608 L C 2.506 179.441 176.870 0.108 0.000 1.073 608 L CA 1.306 56.211 54.840 0.107 0.000 0.748 608 L CB -0.723 41.372 42.059 0.060 0.000 0.891 608 L HN 0.214 nan 8.230 nan 0.000 0.431 609 D N -0.182 120.294 120.400 0.127 0.000 2.144 609 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 609 D C 1.926 178.321 176.300 0.159 0.000 0.984 609 D CA 1.129 55.262 54.000 0.222 0.000 0.834 609 D CB -0.242 40.728 40.800 0.283 0.000 0.955 609 D HN 0.213 nan 8.370 nan 0.000 0.465 610 F N 2.066 121.958 119.950 -0.097 0.000 2.095 610 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 610 F C 2.369 178.004 175.800 -0.275 0.000 1.104 610 F CA 1.604 59.464 58.000 -0.233 0.000 1.232 610 F CB -0.369 38.457 39.000 -0.291 0.000 0.987 610 F HN 0.026 nan 8.300 nan 0.000 0.475 611 H N -0.579 118.359 119.070 -0.220 0.000 2.321 611 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 611 H C 2.035 177.149 175.328 -0.357 0.000 1.087 611 H CA 1.683 57.541 56.048 -0.316 0.000 1.319 611 H CB -0.854 28.805 29.762 -0.171 0.000 1.379 611 H HN 0.292 nan 8.280 nan 0.000 0.501 612 D N 0.324 120.673 120.400 -0.086 0.000 2.133 612 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 612 D C 2.440 178.585 176.300 -0.258 0.000 0.997 612 D CA 1.537 55.480 54.000 -0.096 0.000 0.840 612 D CB -0.156 40.703 40.800 0.098 0.000 0.947 612 D HN 0.195 nan 8.370 nan 0.000 0.452 613 S N -0.528 114.849 115.700 -0.538 0.000 2.368 613 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 613 S C 1.804 176.030 174.600 -0.623 0.000 1.030 613 S CA 1.349 58.968 58.200 -0.968 0.000 0.999 613 S CB -0.310 62.077 63.200 -1.355 0.000 0.844 613 S HN 0.249 nan 8.310 nan 0.000 0.459 614 N N 1.109 119.396 118.700 -0.688 0.000 2.120 614 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 614 N C 1.834 176.934 175.510 -0.683 0.000 1.024 614 N CA 1.463 54.060 53.050 -0.755 0.000 0.852 614 N CB -0.917 36.902 38.487 -1.113 0.000 1.003 614 N HN 0.304 nan 8.380 nan 0.000 0.424 615 V N 1.646 121.175 119.914 -0.642 0.000 2.295 615 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 615 V C 2.463 178.448 176.094 -0.182 0.000 1.049 615 V CA 1.599 63.648 62.300 -0.419 0.000 1.024 615 V CB -0.505 31.113 31.823 -0.341 0.000 0.648 615 V HN 0.253 nan 8.190 nan 0.000 0.447 616 K N 1.277 121.591 120.400 -0.144 0.000 2.020 616 K HA -0.215 4.105 4.320 -0.000 0.000 0.212 616 K C 1.853 178.510 176.600 0.096 0.000 1.050 616 K CA 2.135 58.461 56.287 0.065 0.000 0.929 616 K CB -0.668 31.875 32.500 0.072 0.000 0.714 616 K HN 0.436 nan 8.250 nan 0.000 0.443 617 N N 0.413 119.081 118.700 -0.055 0.000 2.166 617 N HA -0.148 4.591 4.740 -0.000 0.000 0.186 617 N C 1.610 177.121 175.510 0.002 0.000 1.019 617 N CA 1.263 54.294 53.050 -0.032 0.000 0.856 617 N CB -0.355 38.066 38.487 -0.110 0.000 0.993 617 N HN 0.204 nan 8.380 nan 0.000 0.426 618 L N 0.265 121.467 121.223 -0.036 0.000 2.056 618 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 618 L C 2.169 179.102 176.870 0.105 0.000 1.078 618 L CA 1.480 56.323 54.840 0.004 0.000 0.749 618 L CB -1.054 40.958 42.059 -0.079 0.000 0.901 618 L HN 0.121 nan 8.230 nan 0.000 0.433 619 Y N 0.544 120.888 120.300 0.074 0.000 2.097 619 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 619 Y C 2.447 178.470 175.900 0.204 0.000 1.152 619 Y CA 2.159 60.388 58.100 0.215 0.000 1.136 619 Y CB -0.146 38.511 38.460 0.328 0.000 0.975 619 Y HN 0.266 nan 8.280 nan 0.000 0.498 620 E N 0.554 120.866 120.200 0.188 0.000 2.204 620 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 620 E C 2.073 178.654 176.600 -0.032 0.000 0.990 620 E CA 1.169 57.605 56.400 0.061 0.000 0.821 620 E CB -0.263 29.508 29.700 0.118 0.000 0.750 620 E HN 0.544 nan 8.360 nan 0.000 0.477 621 K N 0.739 121.129 120.400 -0.017 0.000 2.025 621 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 621 K C 2.081 178.623 176.600 -0.096 0.000 1.049 621 K CA 0.924 57.193 56.287 -0.030 0.000 0.933 621 K CB 0.148 32.655 32.500 0.011 0.000 0.714 621 K HN -0.086 nan 8.250 nan 0.000 0.438 622 V N 1.863 121.683 119.914 -0.156 0.000 2.427 622 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 622 V C 2.412 178.169 176.094 -0.560 0.000 1.051 622 V CA 1.868 63.966 62.300 -0.336 0.000 1.048 622 V CB -0.438 31.150 31.823 -0.391 0.000 0.666 622 V HN 0.408 nan 8.190 nan 0.000 0.456 623 K N 1.065 121.169 120.400 -0.493 0.000 2.009 623 K HA -0.210 4.109 4.320 -0.000 0.000 0.210 623 K C 2.303 178.789 176.600 -0.190 0.000 1.049 623 K CA 1.989 58.096 56.287 -0.301 0.000 0.929 623 K CB -0.308 32.139 32.500 -0.088 0.000 0.714 623 K HN 0.597 nan 8.250 nan 0.000 0.440 624 S N 0.043 115.660 115.700 -0.138 0.000 2.507 624 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 624 S C 1.814 176.349 174.600 -0.108 0.000 0.988 624 S CA 0.762 58.902 58.200 -0.100 0.000 0.944 624 S CB -0.029 63.133 63.200 -0.064 0.000 0.762 624 S HN 0.395 nan 8.310 nan 0.000 0.526 625 Q N 0.380 120.104 119.800 -0.126 0.000 2.134 625 Q HA 0.239 4.579 4.340 -0.000 0.000 0.195 625 Q C 2.146 178.166 176.000 0.033 0.000 0.958 625 Q CA 0.923 56.708 55.803 -0.030 0.000 0.840 625 Q CB -0.136 28.575 28.738 -0.046 0.000 0.918 625 Q HN 0.561 nan 8.270 nan 0.000 0.467 626 L N 0.400 121.497 121.223 -0.210 0.000 2.109 626 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 626 L C 0.974 177.908 176.870 0.106 0.000 1.086 626 L CA 0.724 55.452 54.840 -0.187 0.000 0.760 626 L CB -0.407 41.312 42.059 -0.567 0.000 0.910 626 L HN 0.180 nan 8.230 nan 0.000 0.437 627 K N -0.575 119.806 120.400 -0.031 0.000 1.779 627 K HA -0.307 4.013 4.320 -0.000 0.000 0.128 627 K C 1.017 177.684 176.600 0.111 0.000 1.288 627 K CA 1.743 58.024 56.287 -0.009 0.000 0.398 627 K CB -1.048 31.308 32.500 -0.240 0.000 0.609 627 K HN 0.146 nan 8.250 nan 0.000 0.874 628 N N 1.349 120.207 118.700 0.265 0.000 2.457 628 N HA -0.028 4.711 4.740 -0.000 0.000 0.180 628 N C 0.902 176.553 175.510 0.234 0.000 1.050 628 N CA 0.657 53.866 53.050 0.264 0.000 0.906 628 N CB -0.410 38.264 38.487 0.313 0.000 0.968 628 N HN 0.280 nan 8.380 nan 0.000 0.445 629 N N 0.787 119.648 118.700 0.270 0.000 2.609 629 N HA 0.021 4.761 4.740 -0.000 0.000 0.190 629 N C 0.134 175.420 175.510 -0.375 0.000 1.157 629 N CA 0.239 53.347 53.050 0.097 0.000 0.918 629 N CB 0.251 38.903 38.487 0.276 0.000 0.978 629 N HN 0.224 nan 8.380 nan 0.000 0.448 630 A N -0.176 122.284 122.820 -0.600 0.000 2.601 630 A HA 0.570 4.890 4.320 -0.000 0.000 0.291 630 A C -1.234 175.946 177.584 -0.673 0.000 1.075 630 A CA -0.969 50.504 52.037 -0.941 0.000 0.671 630 A CB 1.273 19.774 19.000 -0.831 0.000 1.277 630 A HN 0.148 nan 8.150 nan 0.000 0.417 631 K N 0.925 121.006 120.400 -0.532 0.000 2.324 631 K HA 0.647 4.966 4.320 -0.000 0.000 0.253 631 K C -0.932 175.577 176.600 -0.153 0.000 0.932 631 K CA -0.500 55.671 56.287 -0.193 0.000 0.799 631 K CB 2.126 34.625 32.500 -0.003 0.000 1.154 631 K HN 0.596 nan 8.250 nan 0.000 0.425 632 E N 2.747 122.849 120.200 -0.163 0.000 2.324 632 E HA 0.064 4.414 4.350 -0.000 0.000 0.271 632 E C 0.052 176.547 176.600 -0.176 0.000 1.028 632 E CA -0.034 56.183 56.400 -0.304 0.000 0.890 632 E CB 0.388 29.941 29.700 -0.245 0.000 1.004 632 E HN 0.651 nan 8.360 nan 0.000 0.431 633 I N -0.288 120.177 120.570 -0.174 0.000 3.474 633 I HA 0.272 4.442 4.170 -0.000 0.000 0.278 633 I C 1.522 177.606 176.117 -0.055 0.000 0.889 633 I CA -0.212 61.040 61.300 -0.081 0.000 2.435 633 I CB -0.512 37.466 38.000 -0.037 0.000 1.593 633 I HN 0.361 nan 8.210 nan 0.000 0.477 634 G N 1.663 110.448 108.800 -0.026 0.000 3.324 634 G HA2 0.078 4.037 3.960 -0.000 0.000 0.232 634 G HA3 0.078 4.037 3.960 -0.000 0.000 0.232 634 G C -0.112 174.806 174.900 0.030 0.000 1.213 634 G CA 0.180 45.286 45.100 0.010 0.000 1.637 634 G HN 0.585 nan 8.290 nan 0.000 0.572 635 N N -0.716 117.986 118.700 0.003 0.000 2.467 635 N HA -0.194 4.546 4.740 -0.000 0.000 0.294 635 N C 1.282 176.854 175.510 0.103 0.000 1.361 635 N CA 0.493 53.575 53.050 0.054 0.000 0.665 635 N CB -0.574 37.962 38.487 0.082 0.000 0.939 635 N HN 0.842 nan 8.380 nan 0.000 0.520 636 G N -0.257 108.606 108.800 0.105 0.000 2.194 636 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.236 636 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.236 636 G C 0.171 175.312 174.900 0.401 0.000 0.987 636 G CA 0.196 45.477 45.100 0.302 0.000 0.635 636 G HN 0.680 nan 8.290 nan 0.000 0.520 637 C N 0.533 119.923 119.300 0.150 0.000 2.411 637 C HA 0.851 5.311 4.460 -0.000 0.000 0.330 637 C C -0.407 174.504 174.990 -0.132 0.000 1.224 637 C CA -0.918 58.194 59.018 0.156 0.000 1.770 637 C CB 0.565 28.384 27.740 0.132 0.000 2.297 637 C HN 0.284 nan 8.230 nan 0.000 0.507 638 F N 1.181 121.144 119.950 0.021 0.000 2.493 638 F HA 0.434 4.961 4.527 -0.000 0.000 0.329 638 F C 0.252 175.933 175.800 -0.198 0.000 1.126 638 F CA -0.623 57.276 58.000 -0.170 0.000 0.937 638 F CB 1.025 39.802 39.000 -0.372 0.000 1.146 638 F HN 0.563 nan 8.300 nan 0.000 0.442 639 E N 3.770 123.939 120.200 -0.052 0.000 2.081 639 E HA 0.343 4.693 4.350 -0.000 0.000 0.281 639 E C -0.898 175.610 176.600 -0.155 0.000 0.986 639 E CA -0.555 55.848 56.400 0.004 0.000 0.796 639 E CB 0.621 30.351 29.700 0.048 0.000 1.085 639 E HN 0.365 nan 8.360 nan 0.000 0.398 640 F N 2.712 122.584 119.950 -0.131 0.000 2.490 640 F HA 0.030 4.557 4.527 -0.000 0.000 0.336 640 F C 1.012 176.744 175.800 -0.114 0.000 1.178 640 F CA 0.447 58.286 58.000 -0.269 0.000 1.301 640 F CB 0.333 39.170 39.000 -0.271 0.000 1.175 640 F HN 0.620 nan 8.300 nan 0.000 0.593 641 Y N -0.752 119.530 120.300 -0.029 0.000 2.472 641 Y HA -0.089 4.461 4.550 -0.000 0.000 0.288 641 Y C 2.163 178.085 175.900 0.037 0.000 1.154 641 Y CA 0.231 58.334 58.100 0.004 0.000 1.238 641 Y CB -0.154 38.311 38.460 0.008 0.000 1.287 641 Y HN 0.656 nan 8.280 nan 0.000 0.524 642 H N -0.401 118.863 119.070 0.325 0.000 2.563 642 H HA 0.124 4.680 4.556 -0.000 0.000 0.272 642 H C -0.340 175.075 175.328 0.145 0.000 1.005 642 H CA -0.024 56.139 56.048 0.192 0.000 1.171 642 H CB -0.436 29.416 29.762 0.151 0.000 1.351 642 H HN -0.192 nan 8.280 nan 0.000 0.602 643 K N 0.252 120.788 120.400 0.227 0.000 6.088 643 K HA -0.167 4.153 4.320 -0.000 0.000 0.624 643 K C -0.035 176.681 176.600 0.193 0.000 1.685 643 K CA 0.877 57.257 56.287 0.155 0.000 1.516 643 K CB -1.957 30.613 32.500 0.118 0.000 1.815 643 K HN 0.741 nan 8.250 nan 0.000 0.319 644 C N 1.316 120.595 119.300 -0.036 0.000 2.349 644 C HA 0.654 5.114 4.460 -0.000 0.000 0.361 644 C C 1.430 176.346 174.990 -0.123 0.000 1.189 644 C CA -0.451 58.532 59.018 -0.058 0.000 2.155 644 C CB 1.208 28.866 27.740 -0.137 0.000 2.336 644 C HN 0.824 nan 8.230 nan 0.000 0.540 645 D N 1.065 121.424 120.400 -0.069 0.000 2.562 645 D HA 0.097 4.736 4.640 -0.000 0.000 0.271 645 D C 0.671 176.952 176.300 -0.031 0.000 1.198 645 D CA 0.194 54.167 54.000 -0.045 0.000 1.071 645 D CB -0.245 40.539 40.800 -0.027 0.000 1.011 645 D HN 0.750 nan 8.370 nan 0.000 0.327 646 N N -1.431 117.258 118.700 -0.018 0.000 2.564 646 N HA -0.049 4.691 4.740 -0.000 0.000 0.202 646 N C 1.473 176.954 175.510 -0.049 0.000 1.052 646 N CA -0.114 52.925 53.050 -0.018 0.000 0.872 646 N CB 0.795 39.282 38.487 -0.000 0.000 1.303 646 N HN 0.229 nan 8.380 nan 0.000 0.440 647 E N 1.390 121.568 120.200 -0.038 0.000 2.150 647 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 647 E C 1.931 178.512 176.600 -0.031 0.000 0.985 647 E CA 0.538 56.916 56.400 -0.037 0.000 0.814 647 E CB -0.336 29.346 29.700 -0.031 0.000 0.752 647 E HN 0.282 nan 8.360 nan 0.000 0.466 648 C N 0.319 119.604 119.300 -0.025 0.000 2.466 648 C HA -0.032 4.428 4.460 -0.000 0.000 0.278 648 C C 2.597 177.596 174.990 0.016 0.000 1.288 648 C CA 0.515 59.542 59.018 0.014 0.000 1.722 648 C CB -0.859 26.890 27.740 0.014 0.000 2.017 648 C HN 0.377 nan 8.230 nan 0.000 0.488 649 M N 0.729 120.294 119.600 -0.058 0.000 2.149 649 M HA -0.109 4.370 4.480 -0.000 0.000 0.261 649 M C 1.960 178.183 176.300 -0.128 0.000 1.064 649 M CA 1.716 56.960 55.300 -0.095 0.000 1.102 649 M CB -1.539 30.993 32.600 -0.114 0.000 1.369 649 M HN 0.496 nan 8.290 nan 0.000 0.408 650 E N 0.656 120.788 120.200 -0.114 0.000 2.150 650 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 650 E C 1.938 178.492 176.600 -0.076 0.000 0.985 650 E CA 1.707 58.036 56.400 -0.119 0.000 0.814 650 E CB -0.119 29.529 29.700 -0.086 0.000 0.752 650 E HN 0.522 nan 8.360 nan 0.000 0.466 651 S N -1.031 114.662 115.700 -0.012 0.000 2.447 651 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 651 S C 1.982 176.621 174.600 0.064 0.000 1.006 651 S CA 1.048 59.274 58.200 0.043 0.000 0.957 651 S CB -0.323 62.933 63.200 0.094 0.000 0.773 651 S HN 0.123 nan 8.310 nan 0.000 0.507 652 V N 1.989 121.911 119.914 0.014 0.000 2.488 652 V HA -0.003 4.117 4.120 -0.000 0.000 0.246 652 V C 2.847 178.807 176.094 -0.223 0.000 1.046 652 V CA 1.499 63.758 62.300 -0.070 0.000 1.053 652 V CB -0.662 31.096 31.823 -0.109 0.000 0.679 652 V HN 0.460 nan 8.190 nan 0.000 0.458 653 R N 1.754 122.039 120.500 -0.358 0.000 2.073 653 R HA -0.091 4.249 4.340 -0.000 0.000 0.229 653 R C 1.790 178.009 176.300 -0.134 0.000 1.120 653 R CA 1.694 57.480 56.100 -0.523 0.000 0.967 653 R CB -0.458 29.538 30.300 -0.506 0.000 0.862 653 R HN 0.759 nan 8.270 nan 0.000 0.436 654 N N -0.229 118.430 118.700 -0.068 0.000 2.370 654 N HA 0.047 4.787 4.740 -0.000 0.000 0.198 654 N C 0.520 176.044 175.510 0.022 0.000 1.156 654 N CA 0.620 53.671 53.050 0.001 0.000 0.839 654 N CB 0.581 39.068 38.487 -0.000 0.000 0.989 654 N HN 0.237 nan 8.380 nan 0.000 0.468 655 G N -0.116 108.696 108.800 0.021 0.000 2.295 655 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.287 655 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.287 655 G C 0.500 175.435 174.900 0.058 0.000 1.055 655 G CA 0.817 45.944 45.100 0.045 0.000 0.922 655 G HN 0.742 nan 8.290 nan 0.000 0.503 656 T N -3.571 111.024 114.554 0.069 0.000 3.170 656 T HA 0.320 4.670 4.350 -0.000 0.000 0.288 656 T C 0.707 175.461 174.700 0.090 0.000 0.992 656 T CA 0.029 62.166 62.100 0.061 0.000 0.909 656 T CB 0.227 69.112 68.868 0.029 0.000 1.133 656 T HN 1.003 nan 8.240 nan 0.000 0.530 657 Y N 3.546 123.854 120.300 0.014 0.000 2.863 657 Y HA 0.089 4.639 4.550 -0.000 0.000 0.359 657 Y C 0.251 176.193 175.900 0.069 0.000 1.312 657 Y CA -0.433 57.695 58.100 0.046 0.000 1.650 657 Y CB -0.064 38.438 38.460 0.070 0.000 1.201 657 Y HN 0.175 nan 8.280 nan 0.000 0.531 658 D N 7.210 127.357 120.400 -0.423 0.000 2.470 658 D HA -0.038 4.601 4.640 -0.000 0.000 0.226 658 D C 0.040 175.976 176.300 -0.608 0.000 1.196 658 D CA -0.005 53.778 54.000 -0.362 0.000 0.979 658 D CB -0.574 40.081 40.800 -0.241 0.000 1.059 658 D HN 0.608 nan 8.370 nan 0.000 0.515 659 Y N 0.000 119.952 120.300 -0.580 0.000 2.660 659 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 659 Y CA 0.000 57.887 58.100 -0.355 0.000 1.940 659 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 659 Y HN 0.000 nan 8.280 nan 0.000 0.758