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 1rvt_1_I DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGLIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NNLERRIKNL NKKVDDGFLD VWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KARSQLRNNA KEIGNGCFEF YHKcDDAcME DATA SEQUENCE SVRNGTYDYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 G HA2 0.000 nan 3.960 nan 0.000 0.244 501 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 501 G C 0.000 174.887 174.900 -0.021 0.000 0.946 501 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 502 L N 1.246 122.454 121.223 -0.025 0.000 2.217 502 L HA 0.334 4.674 4.340 0.000 0.000 0.211 502 L C 1.823 178.432 176.870 -0.436 0.000 1.107 502 L CA 1.600 56.304 54.840 -0.227 0.000 0.783 502 L CB -0.381 41.501 42.059 -0.294 0.000 0.919 502 L HN 0.575 nan 8.230 nan 0.000 0.442 503 F N -1.178 118.759 119.950 -0.022 0.000 2.695 503 F HA 0.363 4.890 4.527 0.000 0.000 0.303 503 F C 1.909 177.709 175.800 -0.001 0.000 1.091 503 F CA 0.427 58.421 58.000 -0.010 0.000 1.300 503 F CB -0.161 38.826 39.000 -0.022 0.000 1.071 503 F HN 0.092 nan 8.300 nan 0.000 0.578 504 G N 0.303 109.147 108.800 0.072 0.000 2.212 504 G HA2 -0.375 3.585 3.960 0.000 0.000 0.266 504 G HA3 -0.375 3.585 3.960 0.000 0.000 0.266 504 G C 1.258 176.110 174.900 -0.080 0.000 0.978 504 G CA 0.552 45.684 45.100 0.053 0.000 0.632 504 G HN 0.570 nan 8.290 nan 0.000 0.537 505 A N 0.411 123.108 122.820 -0.205 0.000 1.858 505 A HA 0.609 4.929 4.320 0.000 0.000 0.215 505 A C 1.339 178.585 177.584 -0.565 0.000 1.320 505 A CA 0.905 52.523 52.037 -0.699 0.000 0.601 505 A CB -0.364 18.352 19.000 -0.473 0.000 0.976 505 A HN 0.863 nan 8.150 nan 0.000 0.470 506 I N -0.128 120.236 120.570 -0.343 0.000 2.845 506 I HA 0.123 4.293 4.170 0.000 0.000 0.296 506 I C 1.379 177.378 176.117 -0.196 0.000 1.216 506 I CA 0.791 61.935 61.300 -0.261 0.000 1.438 506 I CB 0.244 38.137 38.000 -0.178 0.000 1.342 506 I HN 0.748 nan 8.210 nan 0.000 0.577 507 A N 4.092 126.804 122.820 -0.180 0.000 2.816 507 A HA -0.183 4.137 4.320 0.000 0.000 0.270 507 A C 0.919 178.435 177.584 -0.115 0.000 1.413 507 A CA 1.233 53.196 52.037 -0.122 0.000 0.866 507 A CB -2.131 16.816 19.000 -0.088 0.000 1.032 507 A HN 1.091 nan 8.150 nan 0.000 0.642 508 G N -1.317 107.379 108.800 -0.174 0.000 3.244 508 G HA2 0.492 4.452 3.960 0.000 0.000 0.197 508 G HA3 0.492 4.452 3.960 0.000 0.000 0.197 508 G C 0.631 175.471 174.900 -0.099 0.000 1.531 508 G CA 0.229 45.252 45.100 -0.128 0.000 0.747 508 G HN 1.142 nan 8.290 nan 0.000 0.763 509 F N 0.325 120.205 119.950 -0.116 0.000 2.699 509 F HA 0.461 4.988 4.527 0.000 0.000 0.298 509 F C 0.747 176.455 175.800 -0.155 0.000 1.154 509 F CA -0.073 57.841 58.000 -0.143 0.000 1.457 509 F CB -0.119 38.763 39.000 -0.196 0.000 1.106 509 F HN -0.081 nan 8.300 nan 0.000 0.585 510 I N 1.300 121.618 120.570 -0.419 0.000 2.934 510 I HA 0.129 4.299 4.170 0.000 0.000 0.312 510 I C 0.760 176.749 176.117 -0.213 0.000 1.342 510 I CA -0.267 60.846 61.300 -0.311 0.000 0.946 510 I CB 0.175 37.867 38.000 -0.513 0.000 2.034 510 I HN 0.122 nan 8.210 nan 0.000 0.604 511 E N 2.410 122.548 120.200 -0.104 0.000 2.277 511 E HA -0.229 4.122 4.350 0.000 0.000 0.216 511 E C 1.118 177.675 176.600 -0.071 0.000 1.068 511 E CA 1.485 57.845 56.400 -0.067 0.000 0.866 511 E CB 0.069 29.761 29.700 -0.013 0.000 0.749 511 E HN 0.730 nan 8.360 nan 0.000 0.465 512 G N -1.128 107.631 108.800 -0.069 0.000 2.695 512 G HA2 0.538 4.498 3.960 0.000 0.000 0.290 512 G HA3 0.538 4.498 3.960 0.000 0.000 0.290 512 G C -0.666 174.148 174.900 -0.144 0.000 1.410 512 G CA -0.345 44.717 45.100 -0.064 0.000 0.844 512 G HN 0.192 nan 8.290 nan 0.000 0.478 513 G N -1.434 107.295 108.800 -0.119 0.000 2.522 513 G HA2 0.508 4.468 3.960 0.000 0.000 0.304 513 G HA3 0.508 4.468 3.960 0.000 0.000 0.304 513 G C -1.031 173.880 174.900 0.018 0.000 1.210 513 G CA -0.585 44.399 45.100 -0.192 0.000 0.960 513 G HN 0.410 nan 8.290 nan 0.000 0.497 514 W N 1.351 122.652 121.300 0.001 0.000 2.299 514 W HA 0.319 4.979 4.660 0.000 0.000 0.319 514 W C 1.305 177.735 176.519 -0.148 0.000 1.008 514 W CA -1.062 56.260 57.345 -0.039 0.000 1.384 514 W CB 0.211 29.665 29.460 -0.011 0.000 1.220 514 W HN 0.717 nan 8.180 nan 0.000 0.402 515 T N -1.379 113.229 114.554 0.090 0.000 2.946 515 T HA -0.125 4.225 4.350 0.000 0.000 0.271 515 T C 1.923 176.550 174.700 -0.121 0.000 1.104 515 T CA 1.517 63.614 62.100 -0.005 0.000 1.114 515 T CB 0.053 68.925 68.868 0.008 0.000 0.867 515 T HN 0.377 nan 8.240 nan 0.000 0.513 516 G N 1.521 110.148 108.800 -0.288 0.000 2.434 516 G HA2 0.063 4.023 3.960 0.000 0.000 0.214 516 G HA3 0.063 4.023 3.960 0.000 0.000 0.214 516 G C 0.522 174.950 174.900 -0.787 0.000 1.202 516 G CA 0.165 44.791 45.100 -0.790 0.000 0.788 516 G HN 0.559 nan 8.290 nan 0.000 0.539 517 L N 1.853 122.698 121.223 -0.631 0.000 2.559 517 L HA 0.181 4.521 4.340 0.000 0.000 0.274 517 L C 0.677 177.496 176.870 -0.084 0.000 1.205 517 L CA 0.168 54.912 54.840 -0.159 0.000 0.907 517 L CB 0.601 42.772 42.059 0.188 0.000 1.153 517 L HN 0.415 nan 8.230 nan 0.000 0.490 518 I N 1.590 122.132 120.570 -0.046 0.000 3.820 518 I HA 0.289 4.459 4.170 0.000 0.000 0.323 518 I C -0.284 175.814 176.117 -0.032 0.000 1.482 518 I CA -0.006 61.271 61.300 -0.039 0.000 1.048 518 I CB -0.073 37.898 38.000 -0.047 0.000 1.436 518 I HN 0.644 nan 8.210 nan 0.000 0.575 519 D N 0.500 120.888 120.400 -0.019 0.000 2.620 519 D HA 0.519 5.160 4.640 0.000 0.000 0.260 519 D C 0.633 176.890 176.300 -0.071 0.000 1.367 519 D CA 0.093 54.071 54.000 -0.037 0.000 0.805 519 D CB 1.427 42.226 40.800 -0.001 0.000 1.096 519 D HN 0.432 nan 8.370 nan 0.000 0.488 520 G N -0.479 108.264 108.800 -0.096 0.000 2.320 520 G HA2 0.181 4.141 3.960 0.000 0.000 0.296 520 G HA3 0.181 4.141 3.960 0.000 0.000 0.296 520 G C -1.091 173.734 174.900 -0.125 0.000 1.306 520 G CA -0.737 44.258 45.100 -0.176 0.000 0.836 520 G HN -0.049 nan 8.290 nan 0.000 0.517 521 W N -0.399 120.678 121.300 -0.371 0.000 2.683 521 W HA 0.340 5.000 4.660 0.000 0.000 0.267 521 W C 0.104 176.329 176.519 -0.490 0.000 1.243 521 W CA 0.122 57.122 57.345 -0.574 0.000 1.380 521 W CB -0.167 28.694 29.460 -0.998 0.000 1.063 521 W HN 0.369 nan 8.180 nan 0.000 0.599 522 Y N -0.164 120.210 120.300 0.125 0.000 2.338 522 Y HA 0.665 5.215 4.550 0.000 0.000 0.333 522 Y C 0.678 176.554 175.900 -0.040 0.000 0.968 522 Y CA -0.857 57.230 58.100 -0.022 0.000 1.123 522 Y CB 1.446 39.879 38.460 -0.046 0.000 1.165 522 Y HN -0.202 nan 8.280 nan 0.000 0.452 523 G N 1.251 110.103 108.800 0.087 0.000 2.827 523 G HA2 0.622 4.582 3.960 0.000 0.000 0.296 523 G HA3 0.622 4.582 3.960 0.000 0.000 0.296 523 G C -2.222 172.760 174.900 0.138 0.000 1.362 523 G CA -0.865 44.302 45.100 0.112 0.000 0.809 523 G HN 0.401 nan 8.290 nan 0.000 0.522 524 Y N -1.099 119.507 120.300 0.511 0.000 2.509 524 Y HA 0.549 5.099 4.550 0.000 0.000 0.341 524 Y C 1.074 177.228 175.900 0.423 0.000 1.038 524 Y CA -0.854 57.558 58.100 0.520 0.000 1.089 524 Y CB 2.119 40.751 38.460 0.286 0.000 1.241 524 Y HN 0.643 nan 8.280 nan 0.000 0.468 525 H N 1.076 120.321 119.070 0.292 0.000 2.348 525 H HA 0.029 4.585 4.556 0.000 0.000 0.313 525 H C -0.125 175.231 175.328 0.047 0.000 1.051 525 H CA 1.923 57.813 56.048 -0.263 0.000 1.420 525 H CB 0.155 29.502 29.762 -0.692 0.000 1.484 525 H HN 0.845 nan 8.280 nan 0.000 0.609 526 H N 1.187 120.422 119.070 0.275 0.000 3.946 526 H HA -0.182 4.374 4.556 0.000 0.000 0.278 526 H C -1.059 174.359 175.328 0.149 0.000 0.686 526 H CA 0.976 57.135 56.048 0.185 0.000 0.799 526 H CB -1.541 28.289 29.762 0.113 0.000 1.299 526 H HN 0.639 nan 8.280 nan 0.000 0.310 527 Q N 4.333 124.001 119.800 -0.219 0.000 2.943 527 Q HA 0.215 4.555 4.340 0.000 0.000 0.327 527 Q C -0.345 175.502 176.000 -0.255 0.000 0.937 527 Q CA -0.642 54.982 55.803 -0.299 0.000 0.914 527 Q CB 0.288 28.907 28.738 -0.198 0.000 1.339 527 Q HN 0.622 nan 8.270 nan 0.000 0.417 528 N N 0.384 118.851 118.700 -0.388 0.000 2.467 528 N HA -0.026 4.714 4.740 0.000 0.000 0.262 528 N C 0.654 176.082 175.510 -0.137 0.000 1.234 528 N CA 0.307 53.239 53.050 -0.197 0.000 0.952 528 N CB 0.948 39.362 38.487 -0.121 0.000 1.158 528 N HN 0.364 nan 8.380 nan 0.000 0.463 529 E N 0.485 120.638 120.200 -0.079 0.000 2.171 529 E HA -0.287 4.063 4.350 0.000 0.000 0.197 529 E C 1.243 177.815 176.600 -0.046 0.000 0.997 529 E CA 1.340 57.710 56.400 -0.051 0.000 0.810 529 E CB -0.016 29.667 29.700 -0.028 0.000 0.738 529 E HN 0.677 nan 8.360 nan 0.000 0.467 530 Q N -0.358 119.417 119.800 -0.041 0.000 2.224 530 Q HA 0.017 4.357 4.340 0.000 0.000 0.203 530 Q C 0.969 176.951 176.000 -0.029 0.000 0.970 530 Q CA 0.875 56.664 55.803 -0.022 0.000 0.865 530 Q CB 0.383 29.121 28.738 0.001 0.000 0.922 530 Q HN 0.241 nan 8.270 nan 0.000 0.445 531 G N -1.141 107.617 108.800 -0.071 0.000 2.336 531 G HA2 0.311 4.271 3.960 0.000 0.000 0.286 531 G HA3 0.311 4.271 3.960 0.000 0.000 0.286 531 G C -1.407 173.368 174.900 -0.208 0.000 1.269 531 G CA -0.598 44.451 45.100 -0.084 0.000 0.873 531 G HN 0.008 nan 8.290 nan 0.000 0.494 532 S N -1.842 113.769 115.700 -0.148 0.000 2.697 532 S HA 1.012 5.482 4.470 0.000 0.000 0.289 532 S C 0.180 174.739 174.600 -0.069 0.000 1.149 532 S CA 0.244 58.322 58.200 -0.204 0.000 0.850 532 S CB 1.773 64.918 63.200 -0.093 0.000 1.151 532 S HN 2.337 nan 8.310 nan 0.000 0.491 533 G N -0.107 108.568 108.800 -0.209 0.000 2.351 533 G HA2 0.431 4.391 3.960 0.000 0.000 0.279 533 G HA3 0.431 4.391 3.960 0.000 0.000 0.279 533 G C -2.668 171.892 174.900 -0.567 0.000 1.297 533 G CA -0.655 44.303 45.100 -0.235 0.000 0.886 533 G HN 0.507 nan 8.290 nan 0.000 0.493 534 Y N -0.467 119.766 120.300 -0.112 0.000 2.492 534 Y HA 0.752 5.302 4.550 0.000 0.000 0.346 534 Y C 0.273 176.189 175.900 0.027 0.000 0.997 534 Y CA -0.193 57.861 58.100 -0.076 0.000 1.025 534 Y CB 2.741 41.149 38.460 -0.087 0.000 1.263 534 Y HN 1.150 nan 8.280 nan 0.000 0.454 535 A N 1.599 124.592 122.820 0.289 0.000 2.402 535 A HA 0.835 5.155 4.320 0.000 0.000 0.291 535 A C -1.118 176.679 177.584 0.355 0.000 1.051 535 A CA -0.519 51.661 52.037 0.237 0.000 0.716 535 A CB 0.551 19.627 19.000 0.127 0.000 1.223 535 A HN 0.917 nan 8.150 nan 0.000 0.425 536 A N 1.852 124.818 122.820 0.244 0.000 2.354 536 A HA 0.564 4.884 4.320 0.000 0.000 0.269 536 A C -0.122 177.602 177.584 0.234 0.000 1.109 536 A CA -0.251 51.913 52.037 0.211 0.000 0.800 536 A CB 0.251 19.311 19.000 0.100 0.000 1.045 536 A HN 0.775 nan 8.150 nan 0.000 0.489 537 D N 1.431 121.964 120.400 0.223 0.000 2.325 537 D HA 0.149 4.789 4.640 0.000 0.000 0.251 537 D C 0.914 177.310 176.300 0.159 0.000 1.196 537 D CA -0.111 54.046 54.000 0.261 0.000 0.866 537 D CB 0.902 41.826 40.800 0.206 0.000 1.101 537 D HN 0.414 nan 8.370 nan 0.000 0.476 538 Q N 3.498 123.374 119.800 0.127 0.000 2.016 538 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 538 Q C 1.576 177.625 176.000 0.081 0.000 0.978 538 Q CA 1.138 56.984 55.803 0.071 0.000 0.833 538 Q CB -0.389 28.379 28.738 0.050 0.000 0.895 538 Q HN 0.472 nan 8.270 nan 0.000 0.427 539 K N 0.842 121.300 120.400 0.096 0.000 2.049 539 K HA -0.188 4.132 4.320 0.000 0.000 0.219 539 K C 2.161 178.831 176.600 0.116 0.000 1.056 539 K CA 2.307 58.650 56.287 0.092 0.000 0.946 539 K CB -0.549 32.006 32.500 0.092 0.000 0.723 539 K HN 0.092 nan 8.250 nan 0.000 0.453 540 S N -0.484 115.309 115.700 0.155 0.000 2.344 540 S HA -0.148 4.322 4.470 0.000 0.000 0.217 540 S C 2.049 176.844 174.600 0.325 0.000 1.033 540 S CA 1.874 60.218 58.200 0.239 0.000 1.017 540 S CB -0.880 62.505 63.200 0.308 0.000 0.941 540 S HN 0.520 nan 8.310 nan 0.000 0.430 541 T N 1.732 116.430 114.554 0.240 0.000 2.685 541 T HA -0.203 4.147 4.350 0.000 0.000 0.268 541 T C 2.011 176.703 174.700 -0.013 0.000 1.034 541 T CA 1.842 63.952 62.100 0.018 0.000 1.149 541 T CB -0.398 68.377 68.868 -0.155 0.000 0.860 541 T HN 0.254 nan 8.240 nan 0.000 0.449 542 Q N 1.091 120.899 119.800 0.013 0.000 2.083 542 Q HA 0.004 4.344 4.340 0.000 0.000 0.198 542 Q C 2.235 178.284 176.000 0.082 0.000 0.969 542 Q CA 1.252 57.057 55.803 0.003 0.000 0.838 542 Q CB -0.451 28.290 28.738 0.005 0.000 0.900 542 Q HN 0.373 nan 8.270 nan 0.000 0.436 543 N N -0.156 118.625 118.700 0.134 0.000 2.104 543 N HA -0.152 4.588 4.740 0.000 0.000 0.190 543 N C 1.479 177.163 175.510 0.289 0.000 1.024 543 N CA 1.524 54.681 53.050 0.179 0.000 0.853 543 N CB -0.333 38.259 38.487 0.174 0.000 1.008 543 N HN 0.377 nan 8.380 nan 0.000 0.424 544 A N 1.225 124.270 122.820 0.374 0.000 1.902 544 A HA -0.077 4.243 4.320 0.000 0.000 0.217 544 A C 2.355 180.301 177.584 0.602 0.000 1.181 544 A CA 0.899 53.301 52.037 0.608 0.000 0.623 544 A CB -0.579 18.838 19.000 0.695 0.000 0.818 544 A HN 0.224 nan 8.150 nan 0.000 0.443 545 I N -0.140 120.624 120.570 0.323 0.000 2.202 545 I HA -0.226 3.944 4.170 0.000 0.000 0.242 545 I C 1.913 178.124 176.117 0.157 0.000 1.091 545 I CA 1.437 62.834 61.300 0.162 0.000 1.368 545 I CB -0.522 37.402 38.000 -0.126 0.000 1.058 545 I HN 0.262 nan 8.210 nan 0.000 0.410 546 D N 1.093 121.565 120.400 0.121 0.000 2.104 546 D HA -0.165 4.475 4.640 0.000 0.000 0.194 546 D C 2.148 178.500 176.300 0.087 0.000 0.994 546 D CA 1.761 55.812 54.000 0.085 0.000 0.830 546 D CB -0.686 40.157 40.800 0.072 0.000 0.959 546 D HN 0.421 nan 8.370 nan 0.000 0.452 547 G N 1.287 110.161 108.800 0.123 0.000 2.433 547 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 547 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 547 G C 1.598 176.487 174.900 -0.018 0.000 1.186 547 G CA 0.312 45.421 45.100 0.015 0.000 0.779 547 G HN 0.172 nan 8.290 nan 0.000 0.543 548 I N 1.494 122.124 120.570 0.099 0.000 2.361 548 I HA -0.099 4.071 4.170 0.000 0.000 0.251 548 I C 2.801 178.970 176.117 0.088 0.000 1.133 548 I CA 1.332 62.692 61.300 0.100 0.000 1.413 548 I CB -1.439 36.726 38.000 0.275 0.000 1.073 548 I HN 0.111 nan 8.210 nan 0.000 0.424 549 T N 0.591 115.204 114.554 0.098 0.000 2.857 549 T HA -0.143 4.207 4.350 0.000 0.000 0.266 549 T C 1.748 176.467 174.700 0.031 0.000 1.048 549 T CA 1.548 63.687 62.100 0.065 0.000 1.139 549 T CB -0.282 68.619 68.868 0.055 0.000 0.874 549 T HN 0.285 nan 8.240 nan 0.000 0.455 550 N N 0.980 119.690 118.700 0.017 0.000 2.188 550 N HA -0.045 4.696 4.740 0.000 0.000 0.184 550 N C 1.776 177.278 175.510 -0.014 0.000 1.018 550 N CA 1.041 54.090 53.050 -0.002 0.000 0.858 550 N CB -0.063 38.416 38.487 -0.013 0.000 0.989 550 N HN 0.303 nan 8.380 nan 0.000 0.426 551 K N -0.010 120.373 120.400 -0.029 0.000 2.009 551 K HA -0.103 4.217 4.320 0.000 0.000 0.210 551 K C 1.646 178.238 176.600 -0.013 0.000 1.049 551 K CA 1.434 57.697 56.287 -0.039 0.000 0.929 551 K CB -0.219 32.240 32.500 -0.068 0.000 0.714 551 K HN 0.019 nan 8.250 nan 0.000 0.440 552 V N 2.316 122.233 119.914 0.004 0.000 2.343 552 V HA -0.257 3.864 4.120 0.000 0.000 0.247 552 V C 2.015 178.113 176.094 0.007 0.000 1.051 552 V CA 1.923 64.230 62.300 0.012 0.000 1.036 552 V CB -0.670 31.169 31.823 0.027 0.000 0.654 552 V HN 0.416 nan 8.190 nan 0.000 0.451 553 N N 0.210 118.914 118.700 0.006 0.000 2.166 553 N HA -0.120 4.620 4.740 0.000 0.000 0.186 553 N C 2.096 177.606 175.510 0.001 0.000 1.019 553 N CA 1.726 54.778 53.050 0.003 0.000 0.856 553 N CB -0.358 38.132 38.487 0.004 0.000 0.993 553 N HN 0.410 nan 8.380 nan 0.000 0.426 554 S N 0.458 116.157 115.700 -0.001 0.000 2.368 554 S HA -0.035 4.435 4.470 0.000 0.000 0.224 554 S C 2.270 176.874 174.600 0.006 0.000 1.029 554 S CA 0.585 58.786 58.200 0.001 0.000 0.988 554 S CB -0.241 62.955 63.200 -0.006 0.000 0.838 554 S HN 0.073 nan 8.310 nan 0.000 0.462 555 V N 2.233 122.151 119.914 0.005 0.000 2.343 555 V HA -0.172 3.948 4.120 0.000 0.000 0.247 555 V C 2.022 178.123 176.094 0.011 0.000 1.051 555 V CA 1.571 63.879 62.300 0.013 0.000 1.036 555 V CB -0.641 31.188 31.823 0.010 0.000 0.654 555 V HN 0.469 nan 8.190 nan 0.000 0.451 556 I N -0.450 120.121 120.570 0.001 0.000 2.315 556 I HA -0.199 3.971 4.170 0.000 0.000 0.248 556 I C 2.471 178.579 176.117 -0.015 0.000 1.117 556 I CA 1.336 62.629 61.300 -0.011 0.000 1.404 556 I CB -0.418 37.574 38.000 -0.013 0.000 1.071 556 I HN 0.383 nan 8.210 nan 0.000 0.419 557 E N 1.049 121.246 120.200 -0.005 0.000 2.023 557 E HA -0.222 4.128 4.350 0.000 0.000 0.196 557 E C 2.163 178.764 176.600 0.002 0.000 1.003 557 E CA 1.099 57.497 56.400 -0.003 0.000 0.809 557 E CB 0.007 29.710 29.700 0.005 0.000 0.755 557 E HN 0.260 nan 8.360 nan 0.000 0.449 558 K N 0.197 120.609 120.400 0.020 0.000 2.074 558 K HA -0.113 4.207 4.320 0.000 0.000 0.209 558 K C 0.870 177.491 176.600 0.035 0.000 1.048 558 K CA 0.846 57.161 56.287 0.048 0.000 0.926 558 K CB -0.336 32.208 32.500 0.074 0.000 0.713 558 K HN 0.195 nan 8.250 nan 0.000 0.444 559 M N 2.763 122.362 119.600 -0.003 0.000 2.292 559 M HA 0.043 4.523 4.480 0.000 0.000 0.342 559 M C -0.054 176.150 176.300 -0.161 0.000 1.538 559 M CA -0.265 54.979 55.300 -0.093 0.000 1.163 559 M CB -0.637 31.917 32.600 -0.078 0.000 1.823 559 M HN -0.028 nan 8.290 nan 0.000 0.462 560 N N 2.233 120.778 118.700 -0.257 0.000 2.492 560 N HA 0.151 4.891 4.740 0.000 0.000 0.260 560 N C 0.328 175.679 175.510 -0.265 0.000 1.215 560 N CA 0.236 53.154 53.050 -0.219 0.000 0.923 560 N CB 0.637 38.989 38.487 -0.224 0.000 1.092 560 N HN 0.503 nan 8.380 nan 0.000 0.448 561 T N 1.047 115.462 114.554 -0.232 0.000 2.652 561 T HA 0.011 4.361 4.350 0.000 0.000 0.319 561 T C 0.559 175.033 174.700 -0.377 0.000 1.029 561 T CA -0.027 61.868 62.100 -0.341 0.000 0.990 561 T CB 0.358 68.932 68.868 -0.490 0.000 1.098 561 T HN 0.444 nan 8.240 nan 0.000 0.520 562 Q N 0.041 119.571 119.800 -0.450 0.000 2.294 562 Q HA 0.407 4.748 4.340 0.000 0.000 0.264 562 Q C -1.327 174.465 176.000 -0.347 0.000 0.992 562 Q CA -0.442 55.182 55.803 -0.300 0.000 0.747 562 Q CB 0.631 29.244 28.738 -0.209 0.000 1.262 562 Q HN 0.514 nan 8.270 nan 0.000 0.452 563 F N 0.247 120.157 119.950 -0.067 0.000 2.261 563 F HA 0.298 4.825 4.527 0.000 0.000 0.228 563 F C 1.194 176.973 175.800 -0.035 0.000 0.816 563 F CA -0.413 57.560 58.000 -0.046 0.000 1.114 563 F CB 0.131 39.106 39.000 -0.041 0.000 2.090 563 F HN 0.274 nan 8.300 nan 0.000 0.634 564 T N 1.489 116.174 114.554 0.219 0.000 2.784 564 T HA 0.441 4.791 4.350 0.000 0.000 0.291 564 T C -0.317 174.430 174.700 0.077 0.000 0.942 564 T CA -0.065 62.096 62.100 0.103 0.000 1.161 564 T CB -0.355 68.560 68.868 0.079 0.000 0.885 564 T HN 0.593 nan 8.240 nan 0.000 0.534 565 A N 4.007 126.859 122.820 0.053 0.000 2.646 565 A HA 0.619 4.939 4.320 0.000 0.000 0.312 565 A C 0.006 177.616 177.584 0.043 0.000 1.245 565 A CA -0.811 51.255 52.037 0.050 0.000 0.755 565 A CB 0.466 19.493 19.000 0.045 0.000 1.132 565 A HN 0.803 nan 8.150 nan 0.000 0.458 566 V N 0.435 120.374 119.914 0.041 0.000 2.667 566 V HA 0.962 5.082 4.120 0.000 0.000 0.308 566 V C 0.711 176.830 176.094 0.042 0.000 1.048 566 V CA -0.116 62.205 62.300 0.035 0.000 0.928 566 V CB 1.062 32.898 31.823 0.022 0.000 1.004 566 V HN 1.035 nan 8.190 nan 0.000 0.444 567 G N 2.634 111.461 108.800 0.045 0.000 2.712 567 G HA2 0.408 4.368 3.960 0.000 0.000 0.258 567 G HA3 0.408 4.368 3.960 0.000 0.000 0.258 567 G C -0.349 174.567 174.900 0.027 0.000 1.241 567 G CA -0.558 44.579 45.100 0.061 0.000 0.923 567 G HN 0.923 nan 8.290 nan 0.000 0.548 568 K N -0.490 119.929 120.400 0.031 0.000 2.443 568 K HA 0.428 4.748 4.320 0.000 0.000 0.251 568 K C -0.736 175.720 176.600 -0.241 0.000 0.972 568 K CA -0.684 55.514 56.287 -0.148 0.000 0.833 568 K CB 2.764 35.129 32.500 -0.226 0.000 1.317 568 K HN 0.523 nan 8.250 nan 0.000 0.441 569 E N 0.843 120.778 120.200 -0.442 0.000 2.222 569 E HA 0.508 4.858 4.350 0.000 0.000 0.267 569 E C -1.331 174.827 176.600 -0.736 0.000 0.963 569 E CA -0.702 55.502 56.400 -0.327 0.000 0.837 569 E CB 1.138 30.745 29.700 -0.155 0.000 1.183 569 E HN 0.259 nan 8.360 nan 0.000 0.403 570 F N 1.316 121.273 119.950 0.010 0.000 2.581 570 F HA 0.205 4.732 4.527 0.000 0.000 0.311 570 F C 0.277 176.081 175.800 0.007 0.000 1.113 570 F CA -1.151 56.855 58.000 0.009 0.000 0.935 570 F CB 1.215 40.220 39.000 0.009 0.000 1.232 570 F HN 0.411 nan 8.300 nan 0.000 0.445 571 N N 0.125 118.918 118.700 0.156 0.000 2.328 571 N HA 0.113 4.853 4.740 0.000 0.000 0.277 571 N C 0.468 176.036 175.510 0.097 0.000 1.286 571 N CA -0.421 52.686 53.050 0.095 0.000 0.949 571 N CB 0.165 38.686 38.487 0.057 0.000 1.136 571 N HN 0.553 nan 8.380 nan 0.000 0.550 572 N N -1.201 117.535 118.700 0.061 0.000 2.571 572 N HA -0.051 4.689 4.740 0.000 0.000 0.189 572 N C 0.078 175.611 175.510 0.038 0.000 1.154 572 N CA 0.710 53.788 53.050 0.046 0.000 0.907 572 N CB -0.213 38.293 38.487 0.032 0.000 0.977 572 N HN 0.604 nan 8.380 nan 0.000 0.449 573 L N -0.469 120.782 121.223 0.046 0.000 3.110 573 L HA 0.328 4.668 4.340 0.000 0.000 0.266 573 L C -0.141 176.755 176.870 0.044 0.000 1.257 573 L CA 0.030 54.891 54.840 0.036 0.000 1.038 573 L CB 0.221 42.298 42.059 0.030 0.000 1.395 573 L HN 0.092 nan 8.230 nan 0.000 0.566 574 E N -0.376 119.860 120.200 0.060 0.000 3.729 574 E HA 0.114 4.464 4.350 0.000 0.000 0.195 574 E C 0.991 177.580 176.600 -0.017 0.000 1.005 574 E CA -0.144 56.295 56.400 0.064 0.000 1.356 574 E CB 0.862 30.674 29.700 0.188 0.000 1.138 574 E HN 0.127 nan 8.360 nan 0.000 0.450 575 R N 0.877 121.358 120.500 -0.032 0.000 2.148 575 R HA -0.006 4.334 4.340 0.000 0.000 0.227 575 R C 1.892 178.120 176.300 -0.120 0.000 1.103 575 R CA 1.353 57.408 56.100 -0.075 0.000 0.983 575 R CB 0.228 30.504 30.300 -0.041 0.000 0.874 575 R HN 0.077 nan 8.270 nan 0.000 0.451 576 R N 0.181 120.627 120.500 -0.091 0.000 2.073 576 R HA -0.035 4.305 4.340 0.000 0.000 0.229 576 R C 2.301 178.515 176.300 -0.143 0.000 1.120 576 R CA 1.795 57.839 56.100 -0.094 0.000 0.967 576 R CB -0.425 29.843 30.300 -0.053 0.000 0.862 576 R HN 0.389 nan 8.270 nan 0.000 0.436 577 I N -1.086 119.386 120.570 -0.164 0.000 2.617 577 I HA -0.073 4.097 4.170 0.000 0.000 0.256 577 I C 2.286 178.061 176.117 -0.569 0.000 1.167 577 I CA 1.186 62.357 61.300 -0.215 0.000 1.469 577 I CB -0.275 37.703 38.000 -0.037 0.000 1.098 577 I HN 0.008 nan 8.210 nan 0.000 0.436 578 K N 1.852 121.757 120.400 -0.825 0.000 2.025 578 K HA -0.167 4.153 4.320 0.000 0.000 0.207 578 K C 1.895 178.190 176.600 -0.508 0.000 1.049 578 K CA 1.885 57.478 56.287 -1.156 0.000 0.933 578 K CB -0.070 31.998 32.500 -0.721 0.000 0.714 578 K HN 0.324 nan 8.250 nan 0.000 0.438 579 N N 1.401 119.922 118.700 -0.299 0.000 2.166 579 N HA -0.175 4.565 4.740 0.000 0.000 0.186 579 N C 1.766 177.190 175.510 -0.144 0.000 1.019 579 N CA 0.784 53.732 53.050 -0.170 0.000 0.856 579 N CB -0.262 38.153 38.487 -0.119 0.000 0.993 579 N HN 0.255 nan 8.380 nan 0.000 0.426 580 L N 0.937 122.065 121.223 -0.158 0.000 2.046 580 L HA -0.176 4.164 4.340 0.000 0.000 0.208 580 L C 1.960 178.779 176.870 -0.086 0.000 1.077 580 L CA 1.492 56.269 54.840 -0.105 0.000 0.747 580 L CB -0.320 41.686 42.059 -0.088 0.000 0.896 580 L HN 0.122 nan 8.230 nan 0.000 0.432 581 N N 0.288 118.914 118.700 -0.123 0.000 2.166 581 N HA -0.274 4.466 4.740 0.000 0.000 0.186 581 N C 1.887 177.393 175.510 -0.007 0.000 1.019 581 N CA 1.610 54.642 53.050 -0.030 0.000 0.856 581 N CB -0.080 38.402 38.487 -0.010 0.000 0.993 581 N HN 0.222 nan 8.380 nan 0.000 0.426 582 K N 0.565 120.931 120.400 -0.055 0.000 2.103 582 K HA -0.106 4.214 4.320 0.000 0.000 0.204 582 K C 1.922 178.507 176.600 -0.025 0.000 1.052 582 K CA 0.906 57.180 56.287 -0.021 0.000 0.945 582 K CB -0.099 32.380 32.500 -0.037 0.000 0.722 582 K HN 0.102 nan 8.250 nan 0.000 0.443 583 K N 0.506 120.874 120.400 -0.054 0.000 2.147 583 K HA -0.096 4.224 4.320 0.000 0.000 0.205 583 K C 1.668 178.212 176.600 -0.094 0.000 1.049 583 K CA 1.151 57.396 56.287 -0.071 0.000 0.936 583 K CB 0.163 32.614 32.500 -0.081 0.000 0.722 583 K HN -0.005 nan 8.250 nan 0.000 0.446 584 V N 1.571 121.444 119.914 -0.068 0.000 2.407 584 V HA -0.178 3.942 4.120 0.000 0.000 0.245 584 V C 1.687 177.788 176.094 0.011 0.000 1.041 584 V CA 1.792 64.040 62.300 -0.087 0.000 1.040 584 V CB -0.350 31.489 31.823 0.028 0.000 0.671 584 V HN 0.354 nan 8.190 nan 0.000 0.455 585 D N 0.319 120.766 120.400 0.077 0.000 2.097 585 D HA -0.149 4.491 4.640 0.000 0.000 0.197 585 D C 1.890 178.258 176.300 0.113 0.000 0.984 585 D CA 1.462 55.545 54.000 0.138 0.000 0.826 585 D CB -0.298 40.570 40.800 0.113 0.000 0.973 585 D HN 0.383 nan 8.370 nan 0.000 0.460 586 D N 0.246 120.674 120.400 0.048 0.000 2.144 586 D HA -0.077 4.563 4.640 0.000 0.000 0.200 586 D C 2.144 178.451 176.300 0.012 0.000 0.978 586 D CA 1.123 55.144 54.000 0.035 0.000 0.833 586 D CB -0.607 40.197 40.800 0.005 0.000 0.961 586 D HN 0.241 nan 8.370 nan 0.000 0.470 587 G N 0.112 108.870 108.800 -0.069 0.000 2.459 587 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 587 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 587 G C 1.566 176.385 174.900 -0.134 0.000 1.183 587 G CA 0.312 45.304 45.100 -0.180 0.000 0.776 587 G HN 0.267 nan 8.290 nan 0.000 0.552 588 F N -0.248 119.739 119.950 0.061 0.000 2.259 588 F HA 0.075 4.602 4.527 0.000 0.000 0.298 588 F C 2.415 178.348 175.800 0.222 0.000 1.088 588 F CA 0.222 58.298 58.000 0.128 0.000 1.358 588 F CB -0.015 39.117 39.000 0.220 0.000 1.040 588 F HN 0.136 nan 8.300 nan 0.000 0.505 589 L N 0.425 121.853 121.223 0.341 0.000 2.046 589 L HA -0.200 4.140 4.340 0.000 0.000 0.208 589 L C 1.683 178.682 176.870 0.216 0.000 1.077 589 L CA 1.949 56.953 54.840 0.274 0.000 0.747 589 L CB -0.918 41.246 42.059 0.176 0.000 0.896 589 L HN -0.084 nan 8.230 nan 0.000 0.432 590 D N -0.822 119.657 120.400 0.131 0.000 2.117 590 D HA -0.143 4.497 4.640 0.000 0.000 0.198 590 D C 2.360 178.715 176.300 0.091 0.000 0.982 590 D CA 1.541 55.594 54.000 0.089 0.000 0.828 590 D CB -0.256 40.556 40.800 0.020 0.000 0.967 590 D HN 0.244 nan 8.370 nan 0.000 0.464 591 V N -0.213 119.717 119.914 0.026 0.000 2.287 591 V HA -0.236 3.884 4.120 0.000 0.000 0.248 591 V C 2.063 178.132 176.094 -0.042 0.000 1.053 591 V CA 1.537 63.780 62.300 -0.095 0.000 1.027 591 V CB -0.578 31.115 31.823 -0.216 0.000 0.646 591 V HN 0.321 nan 8.190 nan 0.000 0.447 592 W N -0.182 121.213 121.300 0.158 0.000 2.436 592 W HA -0.116 4.544 4.660 0.000 0.000 0.284 592 W C 2.652 179.242 176.519 0.118 0.000 1.225 592 W CA 1.312 58.734 57.345 0.129 0.000 1.271 592 W CB -0.656 28.862 29.460 0.096 0.000 1.114 592 W HN 0.095 nan 8.180 nan 0.000 0.559 593 T N -0.409 114.338 114.554 0.321 0.000 2.746 593 T HA -0.307 4.043 4.350 0.000 0.000 0.267 593 T C 1.366 176.185 174.700 0.198 0.000 1.039 593 T CA 1.655 63.886 62.100 0.217 0.000 1.142 593 T CB -0.688 68.280 68.868 0.166 0.000 0.866 593 T HN 0.257 nan 8.240 nan 0.000 0.444 594 Y N 2.470 122.808 120.300 0.063 0.000 2.181 594 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 594 Y C 2.243 178.162 175.900 0.031 0.000 1.146 594 Y CA 1.399 59.515 58.100 0.026 0.000 1.164 594 Y CB -0.327 38.126 38.460 -0.011 0.000 0.982 594 Y HN 0.110 nan 8.280 nan 0.000 0.515 595 N N 0.636 119.492 118.700 0.261 0.000 2.120 595 N HA -0.171 4.569 4.740 0.000 0.000 0.188 595 N C 1.941 177.513 175.510 0.105 0.000 1.024 595 N CA 1.450 54.598 53.050 0.162 0.000 0.852 595 N CB -0.777 37.820 38.487 0.183 0.000 1.003 595 N HN 0.560 nan 8.380 nan 0.000 0.424 596 A N 1.406 124.317 122.820 0.152 0.000 1.845 596 A HA -0.135 4.185 4.320 0.000 0.000 0.215 596 A C 2.095 179.692 177.584 0.021 0.000 1.195 596 A CA 1.487 53.586 52.037 0.102 0.000 0.616 596 A CB -0.694 18.375 19.000 0.116 0.000 0.832 596 A HN 0.325 nan 8.150 nan 0.000 0.443 597 E N -0.412 119.784 120.200 -0.006 0.000 2.085 597 E HA -0.165 4.185 4.350 0.000 0.000 0.194 597 E C 1.987 178.523 176.600 -0.106 0.000 0.994 597 E CA 0.995 57.366 56.400 -0.048 0.000 0.801 597 E CB -0.230 29.442 29.700 -0.047 0.000 0.743 597 E HN 0.461 nan 8.360 nan 0.000 0.453 598 L N 0.947 122.046 121.223 -0.205 0.000 2.056 598 L HA -0.130 4.210 4.340 0.000 0.000 0.207 598 L C 2.337 179.130 176.870 -0.130 0.000 1.078 598 L CA 1.125 55.812 54.840 -0.255 0.000 0.749 598 L CB -0.415 41.330 42.059 -0.523 0.000 0.901 598 L HN 0.229 nan 8.230 nan 0.000 0.433 599 L N -0.607 120.570 121.223 -0.077 0.000 2.046 599 L HA -0.152 4.188 4.340 0.000 0.000 0.208 599 L C 2.463 179.318 176.870 -0.025 0.000 1.077 599 L CA 1.533 56.355 54.840 -0.029 0.000 0.747 599 L CB -0.657 41.408 42.059 0.011 0.000 0.896 599 L HN -0.009 nan 8.230 nan 0.000 0.432 600 V N -0.492 119.408 119.914 -0.023 0.000 2.261 600 V HA -0.327 3.793 4.120 0.000 0.000 0.246 600 V C 2.589 178.669 176.094 -0.024 0.000 1.047 600 V CA 2.041 64.331 62.300 -0.017 0.000 1.015 600 V CB -0.562 31.254 31.823 -0.011 0.000 0.642 600 V HN 0.417 nan 8.190 nan 0.000 0.446 601 L N -1.025 120.176 121.223 -0.038 0.000 1.971 601 L HA -0.250 4.090 4.340 0.000 0.000 0.215 601 L C 2.459 179.311 176.870 -0.030 0.000 1.072 601 L CA 1.613 56.430 54.840 -0.037 0.000 0.758 601 L CB -0.493 41.533 42.059 -0.055 0.000 0.889 601 L HN 0.296 nan 8.230 nan 0.000 0.433 602 L N -0.600 120.600 121.223 -0.037 0.000 2.046 602 L HA -0.214 4.126 4.340 0.000 0.000 0.208 602 L C 2.604 179.463 176.870 -0.018 0.000 1.077 602 L CA 1.631 56.454 54.840 -0.027 0.000 0.747 602 L CB -0.915 41.126 42.059 -0.031 0.000 0.896 602 L HN 0.220 nan 8.230 nan 0.000 0.432 603 E N -0.580 119.608 120.200 -0.020 0.000 2.204 603 E HA -0.136 4.214 4.350 0.000 0.000 0.194 603 E C 1.962 178.555 176.600 -0.012 0.000 0.989 603 E CA 0.515 56.903 56.400 -0.020 0.000 0.824 603 E CB -0.307 29.381 29.700 -0.020 0.000 0.756 603 E HN 0.471 nan 8.360 nan 0.000 0.477 604 N N 1.003 119.699 118.700 -0.007 0.000 2.142 604 N HA -0.151 4.589 4.740 0.000 0.000 0.186 604 N C 1.781 177.297 175.510 0.009 0.000 1.023 604 N CA 0.972 54.023 53.050 0.001 0.000 0.852 604 N CB -0.241 38.245 38.487 -0.002 0.000 0.998 604 N HN 0.152 nan 8.380 nan 0.000 0.424 605 E N 1.273 121.476 120.200 0.005 0.000 2.023 605 E HA -0.092 4.259 4.350 0.000 0.000 0.196 605 E C 1.818 178.438 176.600 0.033 0.000 1.003 605 E CA 1.280 57.689 56.400 0.014 0.000 0.809 605 E CB 0.037 29.740 29.700 0.006 0.000 0.755 605 E HN 0.156 nan 8.360 nan 0.000 0.449 606 R N -0.243 120.271 120.500 0.023 0.000 2.105 606 R HA -0.105 4.235 4.340 0.000 0.000 0.239 606 R C 2.433 178.758 176.300 0.041 0.000 1.135 606 R CA 1.709 57.828 56.100 0.032 0.000 0.967 606 R CB -1.145 29.151 30.300 -0.007 0.000 0.861 606 R HN 0.290 nan 8.270 nan 0.000 0.442 607 T N 2.109 116.673 114.554 0.017 0.000 2.737 607 T HA -0.032 4.318 4.350 0.000 0.000 0.265 607 T C 2.097 176.830 174.700 0.054 0.000 1.038 607 T CA 0.984 63.090 62.100 0.011 0.000 1.144 607 T CB -0.168 68.704 68.868 0.006 0.000 0.866 607 T HN 0.128 nan 8.240 nan 0.000 0.434 608 L N 0.975 122.254 121.223 0.094 0.000 2.046 608 L HA -0.126 4.214 4.340 0.000 0.000 0.208 608 L C 2.527 179.471 176.870 0.124 0.000 1.077 608 L CA 1.212 56.129 54.840 0.128 0.000 0.747 608 L CB -0.674 41.425 42.059 0.067 0.000 0.896 608 L HN 0.188 nan 8.230 nan 0.000 0.432 609 D N -0.180 120.302 120.400 0.137 0.000 2.149 609 D HA -0.224 4.416 4.640 0.000 0.000 0.198 609 D C 1.909 178.315 176.300 0.177 0.000 0.990 609 D CA 1.200 55.338 54.000 0.231 0.000 0.839 609 D CB -0.191 40.773 40.800 0.273 0.000 0.948 609 D HN 0.195 nan 8.370 nan 0.000 0.460 610 F N 2.049 121.949 119.950 -0.084 0.000 2.069 610 F HA -0.228 4.299 4.527 0.000 0.000 0.298 610 F C 2.414 178.071 175.800 -0.238 0.000 1.113 610 F CA 1.592 59.466 58.000 -0.211 0.000 1.214 610 F CB -0.571 38.264 39.000 -0.275 0.000 0.978 610 F HN 0.046 nan 8.300 nan 0.000 0.474 611 H N -0.508 118.447 119.070 -0.192 0.000 2.319 611 H HA -0.171 4.385 4.556 0.000 0.000 0.299 611 H C 2.063 177.194 175.328 -0.329 0.000 1.092 611 H CA 1.781 57.661 56.048 -0.279 0.000 1.302 611 H CB -0.884 28.784 29.762 -0.158 0.000 1.373 611 H HN 0.291 nan 8.280 nan 0.000 0.497 612 D N 0.265 120.624 120.400 -0.068 0.000 2.133 612 D HA -0.144 4.496 4.640 0.000 0.000 0.195 612 D C 2.437 178.579 176.300 -0.263 0.000 0.997 612 D CA 1.505 55.453 54.000 -0.087 0.000 0.840 612 D CB -0.167 40.701 40.800 0.115 0.000 0.947 612 D HN 0.221 nan 8.370 nan 0.000 0.452 613 S N -0.527 114.842 115.700 -0.550 0.000 2.368 613 S HA -0.144 4.326 4.470 0.000 0.000 0.225 613 S C 1.784 176.011 174.600 -0.621 0.000 1.030 613 S CA 1.258 58.852 58.200 -1.010 0.000 0.999 613 S CB -0.272 62.187 63.200 -1.235 0.000 0.844 613 S HN 0.230 nan 8.310 nan 0.000 0.459 614 N N 1.194 119.499 118.700 -0.657 0.000 2.106 614 N HA -0.048 4.692 4.740 0.000 0.000 0.188 614 N C 1.858 176.953 175.510 -0.692 0.000 1.029 614 N CA 1.450 54.056 53.050 -0.740 0.000 0.848 614 N CB -0.985 36.856 38.487 -1.077 0.000 1.007 614 N HN 0.295 nan 8.380 nan 0.000 0.423 615 V N 1.784 121.304 119.914 -0.658 0.000 2.233 615 V HA -0.268 3.852 4.120 0.000 0.000 0.247 615 V C 2.474 178.443 176.094 -0.208 0.000 1.050 615 V CA 1.786 63.820 62.300 -0.443 0.000 1.010 615 V CB -0.567 31.044 31.823 -0.352 0.000 0.637 615 V HN 0.273 nan 8.190 nan 0.000 0.444 616 K N 1.109 121.414 120.400 -0.159 0.000 2.059 616 K HA -0.239 4.081 4.320 0.000 0.000 0.212 616 K C 1.829 178.483 176.600 0.090 0.000 1.050 616 K CA 2.266 58.582 56.287 0.049 0.000 0.927 616 K CB -0.546 31.992 32.500 0.063 0.000 0.714 616 K HN 0.495 nan 8.250 nan 0.000 0.447 617 N N 0.363 119.026 118.700 -0.062 0.000 2.166 617 N HA -0.149 4.591 4.740 0.000 0.000 0.186 617 N C 1.627 177.128 175.510 -0.015 0.000 1.019 617 N CA 1.273 54.298 53.050 -0.041 0.000 0.856 617 N CB -0.392 38.025 38.487 -0.117 0.000 0.993 617 N HN 0.197 nan 8.380 nan 0.000 0.426 618 L N 0.366 121.551 121.223 -0.062 0.000 2.046 618 L HA -0.125 4.215 4.340 0.000 0.000 0.208 618 L C 2.167 179.075 176.870 0.064 0.000 1.077 618 L CA 1.443 56.261 54.840 -0.037 0.000 0.747 618 L CB -1.015 40.970 42.059 -0.124 0.000 0.896 618 L HN 0.099 nan 8.230 nan 0.000 0.432 619 Y N 0.779 121.105 120.300 0.043 0.000 2.049 619 Y HA -0.255 4.295 4.550 0.000 0.000 0.277 619 Y C 2.492 178.489 175.900 0.161 0.000 1.143 619 Y CA 2.226 60.440 58.100 0.189 0.000 1.115 619 Y CB -0.347 38.309 38.460 0.327 0.000 0.975 619 Y HN 0.256 nan 8.280 nan 0.000 0.487 620 E N 0.650 120.951 120.200 0.168 0.000 2.219 620 E HA -0.254 4.096 4.350 0.000 0.000 0.198 620 E C 2.071 178.641 176.600 -0.050 0.000 0.998 620 E CA 1.459 57.885 56.400 0.043 0.000 0.818 620 E CB -0.312 29.456 29.700 0.113 0.000 0.741 620 E HN 0.563 nan 8.360 nan 0.000 0.477 621 K N 0.470 120.844 120.400 -0.044 0.000 2.021 621 K HA 0.005 4.325 4.320 0.000 0.000 0.205 621 K C 2.110 178.629 176.600 -0.135 0.000 1.047 621 K CA 0.992 57.245 56.287 -0.057 0.000 0.943 621 K CB -0.040 32.451 32.500 -0.016 0.000 0.725 621 K HN 0.035 nan 8.250 nan 0.000 0.439 622 A N 2.078 124.784 122.820 -0.190 0.000 1.972 622 A HA -0.185 4.135 4.320 0.000 0.000 0.219 622 A C 2.177 179.366 177.584 -0.659 0.000 1.169 622 A CA 1.505 53.325 52.037 -0.362 0.000 0.635 622 A CB -0.573 18.225 19.000 -0.336 0.000 0.810 622 A HN 0.445 nan 8.150 nan 0.000 0.446 623 R N 0.551 120.690 120.500 -0.601 0.000 2.070 623 R HA -0.143 4.197 4.340 0.000 0.000 0.232 623 R C 2.335 178.479 176.300 -0.260 0.000 1.138 623 R CA 2.226 58.047 56.100 -0.466 0.000 0.936 623 R CB -0.477 29.692 30.300 -0.218 0.000 0.839 623 R HN 0.578 nan 8.270 nan 0.000 0.429 624 S N -0.048 115.556 115.700 -0.161 0.000 2.500 624 S HA -0.121 4.350 4.470 0.000 0.000 0.239 624 S C 1.793 176.343 174.600 -0.083 0.000 0.989 624 S CA 0.791 58.940 58.200 -0.084 0.000 0.951 624 S CB -0.037 63.138 63.200 -0.041 0.000 0.759 624 S HN 0.463 nan 8.310 nan 0.000 0.523 625 Q N 0.401 120.108 119.800 -0.156 0.000 2.123 625 Q HA 0.178 4.519 4.340 0.000 0.000 0.196 625 Q C 2.099 178.023 176.000 -0.126 0.000 0.958 625 Q CA 1.101 56.837 55.803 -0.112 0.000 0.841 625 Q CB -0.143 28.488 28.738 -0.180 0.000 0.915 625 Q HN 0.606 nan 8.270 nan 0.000 0.455 626 L N -0.671 120.355 121.223 -0.328 0.000 2.127 626 L HA -0.006 4.334 4.340 0.000 0.000 0.203 626 L C 1.289 178.101 176.870 -0.096 0.000 1.080 626 L CA 0.400 55.044 54.840 -0.326 0.000 0.768 626 L CB -0.257 41.435 42.059 -0.613 0.000 0.924 626 L HN 0.194 nan 8.230 nan 0.000 0.444 627 R N -0.339 120.102 120.500 -0.097 0.000 3.951 627 R HA -0.293 4.047 4.340 0.000 0.000 0.335 627 R C 1.470 177.754 176.300 -0.027 0.000 0.258 627 R CA 1.964 58.047 56.100 -0.027 0.000 1.115 627 R CB -1.404 28.912 30.300 0.025 0.000 0.967 627 R HN 0.334 nan 8.270 nan 0.000 0.574 628 N N 1.192 119.904 118.700 0.021 0.000 2.376 628 N HA -0.021 4.719 4.740 0.000 0.000 0.177 628 N C 0.803 176.329 175.510 0.027 0.000 1.024 628 N CA 0.933 54.021 53.050 0.063 0.000 0.893 628 N CB -0.341 38.206 38.487 0.099 0.000 0.980 628 N HN 0.434 nan 8.380 nan 0.000 0.439 629 N N 0.864 119.565 118.700 0.002 0.000 2.680 629 N HA 0.097 4.837 4.740 0.000 0.000 0.197 629 N C 0.175 175.380 175.510 -0.508 0.000 1.288 629 N CA -0.052 52.970 53.050 -0.046 0.000 0.924 629 N CB 0.193 38.842 38.487 0.269 0.000 1.025 629 N HN 0.194 nan 8.380 nan 0.000 0.447 630 A N 0.867 123.196 122.820 -0.818 0.000 2.522 630 A HA 0.393 4.713 4.320 0.000 0.000 0.291 630 A C -1.585 175.548 177.584 -0.752 0.000 1.039 630 A CA -1.044 50.352 52.037 -1.068 0.000 0.643 630 A CB 1.004 19.528 19.000 -0.793 0.000 1.310 630 A HN 0.195 nan 8.150 nan 0.000 0.436 631 K N 0.579 120.677 120.400 -0.503 0.000 2.328 631 K HA 0.710 5.030 4.320 0.000 0.000 0.246 631 K C -0.880 175.615 176.600 -0.174 0.000 0.955 631 K CA -0.574 55.604 56.287 -0.181 0.000 0.817 631 K CB 2.056 34.571 32.500 0.025 0.000 1.208 631 K HN 0.559 nan 8.250 nan 0.000 0.432 632 E N 2.653 122.743 120.200 -0.183 0.000 2.166 632 E HA 0.043 4.393 4.350 0.000 0.000 0.279 632 E C 0.450 176.931 176.600 -0.198 0.000 1.095 632 E CA -0.327 55.884 56.400 -0.314 0.000 0.888 632 E CB 0.454 30.012 29.700 -0.237 0.000 1.041 632 E HN 0.488 nan 8.360 nan 0.000 0.414 633 I N 2.177 122.623 120.570 -0.206 0.000 3.226 633 I HA 0.090 4.260 4.170 0.000 0.000 0.277 633 I C 1.252 177.315 176.117 -0.090 0.000 1.243 633 I CA 0.793 62.031 61.300 -0.103 0.000 1.459 633 I CB -1.518 36.444 38.000 -0.064 0.000 1.093 633 I HN 0.707 nan 8.210 nan 0.000 0.453 634 G N 2.540 111.261 108.800 -0.132 0.000 2.526 634 G HA2 -0.235 3.725 3.960 0.000 0.000 0.250 634 G HA3 -0.235 3.725 3.960 0.000 0.000 0.250 634 G C 0.459 175.351 174.900 -0.013 0.000 1.289 634 G CA 0.087 45.129 45.100 -0.097 0.000 0.947 634 G HN 0.479 nan 8.290 nan 0.000 0.517 635 N N -1.188 117.550 118.700 0.063 0.000 2.620 635 N HA 0.171 4.911 4.740 0.000 0.000 0.247 635 N C 2.112 177.723 175.510 0.168 0.000 1.183 635 N CA 2.878 56.001 53.050 0.120 0.000 0.768 635 N CB -1.198 37.352 38.487 0.104 0.000 1.158 635 N HN 2.897 nan 8.380 nan 0.000 0.569 636 G N -3.155 105.749 108.800 0.174 0.000 2.136 636 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 636 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 636 G C 0.149 175.280 174.900 0.386 0.000 0.989 636 G CA 0.248 45.536 45.100 0.314 0.000 0.682 636 G HN 0.798 nan 8.290 nan 0.000 0.522 637 C N -0.208 119.182 119.300 0.149 0.000 2.397 637 C HA 0.857 5.317 4.460 0.000 0.000 0.343 637 C C -0.034 174.857 174.990 -0.166 0.000 1.188 637 C CA -0.806 58.297 59.018 0.140 0.000 1.992 637 C CB 0.618 28.427 27.740 0.115 0.000 2.358 637 C HN 0.303 nan 8.230 nan 0.000 0.518 638 F N 1.075 121.035 119.950 0.017 0.000 2.507 638 F HA 0.440 4.967 4.527 0.000 0.000 0.325 638 F C 0.198 175.885 175.800 -0.189 0.000 1.116 638 F CA -0.551 57.348 58.000 -0.169 0.000 0.930 638 F CB 1.160 39.943 39.000 -0.363 0.000 1.146 638 F HN 0.553 nan 8.300 nan 0.000 0.447 639 E N 3.726 123.886 120.200 -0.066 0.000 2.073 639 E HA 0.381 4.731 4.350 0.000 0.000 0.269 639 E C -0.995 175.537 176.600 -0.113 0.000 0.917 639 E CA -0.579 55.822 56.400 0.002 0.000 0.757 639 E CB 0.540 30.265 29.700 0.043 0.000 1.111 639 E HN 0.347 nan 8.360 nan 0.000 0.410 640 F N 2.500 122.384 119.950 -0.110 0.000 2.586 640 F HA -0.006 4.521 4.527 0.000 0.000 0.344 640 F C 1.025 176.764 175.800 -0.100 0.000 1.188 640 F CA 0.572 58.430 58.000 -0.237 0.000 1.359 640 F CB 0.296 39.186 39.000 -0.184 0.000 1.129 640 F HN 0.614 nan 8.300 nan 0.000 0.609 641 Y N -0.555 119.747 120.300 0.003 0.000 2.351 641 Y HA -0.091 4.459 4.550 0.000 0.000 0.291 641 Y C 2.095 178.035 175.900 0.067 0.000 1.153 641 Y CA 0.227 58.339 58.100 0.020 0.000 1.193 641 Y CB -0.258 38.204 38.460 0.003 0.000 1.187 641 Y HN 0.625 nan 8.280 nan 0.000 0.524 642 H N 0.049 119.332 119.070 0.354 0.000 2.562 642 H HA 0.156 4.712 4.556 0.000 0.000 0.274 642 H C -0.562 174.866 175.328 0.166 0.000 1.038 642 H CA -0.358 55.825 56.048 0.226 0.000 1.161 642 H CB -0.718 29.169 29.762 0.208 0.000 1.318 642 H HN -0.160 nan 8.280 nan 0.000 0.617 643 K N -0.964 119.615 120.400 0.297 0.000 7.415 643 K HA -0.198 4.122 4.320 0.000 0.000 0.652 643 K C -0.770 175.920 176.600 0.149 0.000 2.588 643 K CA 0.773 57.159 56.287 0.165 0.000 1.948 643 K CB -1.720 30.853 32.500 0.121 0.000 2.086 643 K HN 0.575 nan 8.250 nan 0.000 0.274 644 c N 4.579 123.064 118.600 -0.191 0.000 2.407 644 c HA 0.359 4.930 4.570 0.000 0.000 0.328 644 c C -0.081 173.874 174.090 -0.225 0.000 1.137 644 c CA -0.581 55.556 56.329 -0.321 0.000 1.390 644 c CB -0.187 41.621 42.510 -1.169 0.000 1.989 644 c HN 0.795 nan 8.230 nan 0.000 0.432 645 D N 3.429 123.773 120.400 -0.093 0.000 2.414 645 D HA 0.144 4.784 4.640 0.000 0.000 0.251 645 D C 0.812 177.098 176.300 -0.023 0.000 1.252 645 D CA -0.125 53.847 54.000 -0.048 0.000 0.999 645 D CB 0.545 41.330 40.800 -0.026 0.000 1.093 645 D HN 0.465 nan 8.370 nan 0.000 0.515 646 D N -0.150 120.258 120.400 0.014 0.000 2.116 646 D HA -0.163 4.477 4.640 0.000 0.000 0.193 646 D C 1.908 178.198 176.300 -0.017 0.000 0.998 646 D CA 2.615 56.630 54.000 0.025 0.000 0.836 646 D CB -0.627 40.193 40.800 0.033 0.000 0.951 646 D HN 0.569 nan 8.370 nan 0.000 0.449 647 A N -0.128 122.680 122.820 -0.019 0.000 2.070 647 A HA -0.152 4.168 4.320 0.000 0.000 0.220 647 A C 2.381 179.953 177.584 -0.020 0.000 1.159 647 A CA 1.454 53.475 52.037 -0.025 0.000 0.656 647 A CB -0.859 18.125 19.000 -0.027 0.000 0.800 647 A HN 0.473 nan 8.150 nan 0.000 0.453 648 c N -1.113 117.479 118.600 -0.013 0.000 2.505 648 c HA 0.055 4.626 4.570 0.000 0.000 0.279 648 c C 2.626 176.747 174.090 0.052 0.000 1.316 648 c CA 1.179 57.524 56.329 0.026 0.000 1.720 648 c CB -0.864 41.655 42.510 0.014 0.000 2.050 648 c HN 0.559 nan 8.230 nan 0.000 0.493 649 M N 1.031 120.622 119.600 -0.014 0.000 2.108 649 M HA -0.109 4.371 4.480 0.000 0.000 0.261 649 M C 1.942 178.193 176.300 -0.081 0.000 1.066 649 M CA 1.786 57.072 55.300 -0.022 0.000 1.107 649 M CB -1.697 30.902 32.600 -0.003 0.000 1.356 649 M HN 0.499 nan 8.290 nan 0.000 0.406 650 E N 0.739 120.887 120.200 -0.087 0.000 2.268 650 E HA -0.109 4.241 4.350 0.000 0.000 0.195 650 E C 1.926 178.488 176.600 -0.064 0.000 0.995 650 E CA 1.530 57.865 56.400 -0.107 0.000 0.836 650 E CB -0.091 29.562 29.700 -0.079 0.000 0.763 650 E HN 0.540 nan 8.360 nan 0.000 0.491 651 S N -1.359 114.344 115.700 0.004 0.000 2.428 651 S HA -0.062 4.409 4.470 0.000 0.000 0.230 651 S C 1.979 176.630 174.600 0.086 0.000 1.014 651 S CA 0.862 59.096 58.200 0.058 0.000 0.957 651 S CB -0.263 63.001 63.200 0.108 0.000 0.784 651 S HN 0.114 nan 8.310 nan 0.000 0.499 652 V N 2.383 122.325 119.914 0.047 0.000 2.323 652 V HA -0.086 4.034 4.120 0.000 0.000 0.244 652 V C 2.875 178.883 176.094 -0.143 0.000 1.041 652 V CA 1.894 64.162 62.300 -0.053 0.000 1.025 652 V CB -0.818 30.938 31.823 -0.112 0.000 0.656 652 V HN 0.418 nan 8.190 nan 0.000 0.451 653 R N 1.944 122.254 120.500 -0.316 0.000 2.080 653 R HA -0.175 4.165 4.340 0.000 0.000 0.236 653 R C 1.560 177.810 176.300 -0.084 0.000 1.137 653 R CA 1.917 57.754 56.100 -0.439 0.000 0.943 653 R CB -0.632 29.327 30.300 -0.568 0.000 0.846 653 R HN 0.794 nan 8.270 nan 0.000 0.431 654 N N 0.222 118.889 118.700 -0.054 0.000 2.441 654 N HA 0.076 4.816 4.740 0.000 0.000 0.225 654 N C 0.359 175.883 175.510 0.022 0.000 1.208 654 N CA 0.540 53.592 53.050 0.004 0.000 0.847 654 N CB 0.292 38.777 38.487 -0.003 0.000 1.121 654 N HN 0.295 nan 8.380 nan 0.000 0.479 655 G N -0.470 108.348 108.800 0.029 0.000 2.449 655 G HA2 -0.395 3.565 3.960 0.000 0.000 0.304 655 G HA3 -0.395 3.565 3.960 0.000 0.000 0.304 655 G C 0.893 175.827 174.900 0.056 0.000 0.962 655 G CA 1.371 46.497 45.100 0.043 0.000 0.943 655 G HN 0.660 nan 8.290 nan 0.000 0.514 656 T N -4.303 110.291 114.554 0.067 0.000 3.031 656 T HA 0.146 4.496 4.350 0.000 0.000 0.236 656 T C 1.614 176.386 174.700 0.121 0.000 1.005 656 T CA 1.079 63.215 62.100 0.061 0.000 1.230 656 T CB -0.141 68.742 68.868 0.024 0.000 0.913 656 T HN 1.151 nan 8.240 nan 0.000 0.419 657 Y N 2.917 123.209 120.300 -0.013 0.000 2.187 657 Y HA -0.467 4.083 4.550 0.000 0.000 0.373 657 Y C 0.333 176.236 175.900 0.005 0.000 0.855 657 Y CA 2.679 60.787 58.100 0.013 0.000 2.485 657 Y CB -1.445 37.044 38.460 0.048 0.000 0.807 657 Y HN 0.785 nan 8.280 nan 0.000 0.678 658 D N -1.205 119.293 120.400 0.162 0.000 7.535 658 D HA -0.230 4.410 4.640 0.000 0.000 0.259 658 D C -1.096 175.159 176.300 -0.075 0.000 2.071 658 D CA 1.622 55.658 54.000 0.060 0.000 1.897 658 D CB -1.218 39.580 40.800 -0.003 0.000 0.821 658 D HN 0.653 nan 8.370 nan 0.000 0.521 659 Y N 2.364 122.625 120.300 -0.065 0.000 2.349 659 Y HA 0.162 4.713 4.550 0.000 0.000 0.294 659 Y C -2.231 173.710 175.900 0.069 0.000 1.063 659 Y CA -1.558 56.495 58.100 -0.078 0.000 1.685 659 Y CB 0.432 38.734 38.460 -0.263 0.000 1.184 659 Y HN 0.298 nan 8.280 nan 0.000 0.442 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.165 63.100 0.109 0.000 0.800 660 P CB 0.000 31.749 31.700 0.082 0.000 0.726