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 1rvz_1_H 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 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 0.000 174.872 174.900 -0.046 0.000 0.946 501 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 502 L N 1.118 122.300 121.223 -0.067 0.000 2.191 502 L HA 0.248 4.588 4.340 0.000 0.000 0.212 502 L C 1.897 178.470 176.870 -0.495 0.000 1.103 502 L CA 1.725 56.396 54.840 -0.282 0.000 0.769 502 L CB -0.435 41.412 42.059 -0.355 0.000 0.908 502 L HN 0.594 nan 8.230 nan 0.000 0.438 503 F N -1.376 118.565 119.950 -0.015 0.000 2.695 503 F HA 0.366 4.893 4.527 0.000 0.000 0.303 503 F C 1.831 177.641 175.800 0.017 0.000 1.091 503 F CA 0.396 58.397 58.000 0.001 0.000 1.300 503 F CB -0.117 38.879 39.000 -0.007 0.000 1.071 503 F HN 0.077 nan 8.300 nan 0.000 0.578 504 G N 0.377 109.225 108.800 0.081 0.000 2.189 504 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 504 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 504 G C 1.173 176.042 174.900 -0.051 0.000 0.975 504 G CA 0.545 45.684 45.100 0.066 0.000 0.644 504 G HN 0.561 nan 8.290 nan 0.000 0.537 505 A N 0.033 122.738 122.820 -0.191 0.000 1.908 505 A HA 0.643 4.963 4.320 0.000 0.000 0.217 505 A C 1.280 178.536 177.584 -0.547 0.000 1.378 505 A CA 0.802 52.436 52.037 -0.673 0.000 0.613 505 A CB -0.173 18.543 19.000 -0.474 0.000 1.053 505 A HN 0.773 nan 8.150 nan 0.000 0.484 506 I N 0.244 120.616 120.570 -0.330 0.000 2.752 506 I HA 0.140 4.310 4.170 0.000 0.000 0.289 506 I C 1.333 177.328 176.117 -0.203 0.000 1.197 506 I CA 0.816 61.961 61.300 -0.259 0.000 1.432 506 I CB 0.480 38.375 38.000 -0.174 0.000 1.359 506 I HN 0.703 nan 8.210 nan 0.000 0.571 507 A N 4.224 126.926 122.820 -0.195 0.000 2.816 507 A HA -0.178 4.143 4.320 0.000 0.000 0.270 507 A C 0.863 178.368 177.584 -0.132 0.000 1.413 507 A CA 1.157 53.112 52.037 -0.138 0.000 0.866 507 A CB -2.130 16.811 19.000 -0.098 0.000 1.032 507 A HN 1.043 nan 8.150 nan 0.000 0.642 508 G N -1.351 107.331 108.800 -0.196 0.000 3.364 508 G HA2 0.509 4.469 3.960 0.000 0.000 0.191 508 G HA3 0.509 4.469 3.960 0.000 0.000 0.191 508 G C 0.644 175.462 174.900 -0.135 0.000 1.352 508 G CA 0.179 45.190 45.100 -0.149 0.000 0.758 508 G HN 1.156 nan 8.290 nan 0.000 0.730 509 F N 0.213 120.090 119.950 -0.121 0.000 2.546 509 F HA 0.373 4.900 4.527 0.000 0.000 0.298 509 F C 0.915 176.616 175.800 -0.165 0.000 1.120 509 F CA -0.111 57.801 58.000 -0.146 0.000 1.456 509 F CB -0.032 38.855 39.000 -0.188 0.000 1.088 509 F HN 0.063 nan 8.300 nan 0.000 0.572 510 I N 1.118 121.348 120.570 -0.566 0.000 2.697 510 I HA 0.181 4.351 4.170 0.000 0.000 0.279 510 I C 0.766 176.706 176.117 -0.296 0.000 1.171 510 I CA -0.311 60.739 61.300 -0.416 0.000 1.135 510 I CB 0.136 37.749 38.000 -0.645 0.000 1.445 510 I HN 0.105 nan 8.210 nan 0.000 0.541 511 E N 3.789 123.894 120.200 -0.159 0.000 2.132 511 E HA -0.205 4.145 4.350 0.000 0.000 0.218 511 E C 0.996 177.528 176.600 -0.114 0.000 1.058 511 E CA 1.722 58.056 56.400 -0.109 0.000 0.882 511 E CB -0.083 29.589 29.700 -0.046 0.000 0.774 511 E HN 0.755 nan 8.360 nan 0.000 0.467 512 G N -0.957 107.780 108.800 -0.105 0.000 2.818 512 G HA2 0.560 4.520 3.960 0.000 0.000 0.286 512 G HA3 0.560 4.520 3.960 0.000 0.000 0.286 512 G C -0.645 174.148 174.900 -0.178 0.000 1.364 512 G CA -0.302 44.738 45.100 -0.099 0.000 0.938 512 G HN 0.269 nan 8.290 nan 0.000 0.490 513 G N -1.700 107.019 108.800 -0.135 0.000 2.511 513 G HA2 0.509 4.469 3.960 0.000 0.000 0.316 513 G HA3 0.509 4.469 3.960 0.000 0.000 0.316 513 G C -1.153 173.754 174.900 0.012 0.000 1.210 513 G CA -0.611 44.372 45.100 -0.194 0.000 0.969 513 G HN 0.384 nan 8.290 nan 0.000 0.492 514 W N 1.201 122.497 121.300 -0.007 0.000 2.318 514 W HA 0.343 5.003 4.660 0.000 0.000 0.315 514 W C 1.140 177.569 176.519 -0.151 0.000 1.033 514 W CA -1.075 56.239 57.345 -0.052 0.000 1.275 514 W CB 0.529 29.980 29.460 -0.015 0.000 1.250 514 W HN 0.672 nan 8.180 nan 0.000 0.421 515 T N -1.562 113.036 114.554 0.073 0.000 3.113 515 T HA -0.017 4.333 4.350 0.000 0.000 0.263 515 T C 1.723 176.351 174.700 -0.120 0.000 1.143 515 T CA 1.142 63.235 62.100 -0.011 0.000 1.090 515 T CB 0.139 69.010 68.868 0.005 0.000 0.922 515 T HN 0.432 nan 8.240 nan 0.000 0.521 516 G N 0.539 109.143 108.800 -0.327 0.000 2.712 516 G HA2 0.238 4.199 3.960 0.000 0.000 0.212 516 G HA3 0.238 4.199 3.960 0.000 0.000 0.212 516 G C 0.589 175.092 174.900 -0.662 0.000 1.142 516 G CA -0.368 44.347 45.100 -0.642 0.000 0.789 516 G HN 0.415 nan 8.290 nan 0.000 0.535 517 M N 1.599 120.963 119.600 -0.394 0.000 2.105 517 M HA 0.353 4.833 4.480 0.000 0.000 0.350 517 M C 0.364 176.648 176.300 -0.027 0.000 1.308 517 M CA 0.044 55.294 55.300 -0.082 0.000 1.108 517 M CB 1.161 33.866 32.600 0.175 0.000 1.622 517 M HN 0.322 nan 8.290 nan 0.000 0.468 518 I N -1.174 119.389 120.570 -0.011 0.000 3.817 518 I HA 0.284 4.455 4.170 0.000 0.000 0.322 518 I C -0.155 175.948 176.117 -0.024 0.000 1.512 518 I CA -0.255 61.033 61.300 -0.020 0.000 1.066 518 I CB 0.400 38.386 38.000 -0.025 0.000 1.336 518 I HN 0.393 nan 8.210 nan 0.000 0.539 519 D N 1.666 122.062 120.400 -0.006 0.000 2.423 519 D HA 0.369 5.010 4.640 0.000 0.000 0.208 519 D C 1.001 177.253 176.300 -0.080 0.000 1.068 519 D CA 0.712 54.698 54.000 -0.022 0.000 0.860 519 D CB 1.875 42.693 40.800 0.030 0.000 0.992 519 D HN 0.561 nan 8.370 nan 0.000 0.504 520 G N -0.712 108.033 108.800 -0.092 0.000 2.428 520 G HA2 0.145 4.106 3.960 0.000 0.000 0.304 520 G HA3 0.145 4.106 3.960 0.000 0.000 0.304 520 G C -0.860 173.945 174.900 -0.159 0.000 1.303 520 G CA -0.627 44.344 45.100 -0.214 0.000 0.825 520 G HN -0.110 nan 8.290 nan 0.000 0.484 521 W N -0.286 120.772 121.300 -0.403 0.000 2.576 521 W HA 0.301 4.961 4.660 0.000 0.000 0.275 521 W C 0.254 176.511 176.519 -0.437 0.000 1.241 521 W CA 0.357 57.355 57.345 -0.578 0.000 1.328 521 W CB -0.357 28.488 29.460 -1.026 0.000 1.092 521 W HN 0.339 nan 8.180 nan 0.000 0.586 522 Y N -0.549 119.821 120.300 0.116 0.000 2.485 522 Y HA 0.717 5.267 4.550 0.000 0.000 0.345 522 Y C 0.792 176.676 175.900 -0.027 0.000 0.998 522 Y CA -0.736 57.352 58.100 -0.020 0.000 1.059 522 Y CB 1.779 40.209 38.460 -0.050 0.000 1.234 522 Y HN -0.168 nan 8.280 nan 0.000 0.461 523 G N 0.520 109.360 108.800 0.067 0.000 2.494 523 G HA2 0.533 4.493 3.960 0.000 0.000 0.308 523 G HA3 0.533 4.493 3.960 0.000 0.000 0.308 523 G C -2.412 172.491 174.900 0.004 0.000 1.263 523 G CA -0.824 44.296 45.100 0.033 0.000 0.840 523 G HN 0.422 nan 8.290 nan 0.000 0.479 524 Y N -0.692 119.932 120.300 0.540 0.000 2.581 524 Y HA 0.737 5.287 4.550 0.000 0.000 0.345 524 Y C -0.374 175.719 175.900 0.321 0.000 1.036 524 Y CA -1.164 57.250 58.100 0.522 0.000 1.042 524 Y CB 2.161 40.800 38.460 0.297 0.000 1.289 524 Y HN 0.651 nan 8.280 nan 0.000 0.471 525 H N 2.574 121.757 119.070 0.188 0.000 2.609 525 H HA 0.297 4.853 4.556 0.000 0.000 0.344 525 H C -1.367 173.931 175.328 -0.050 0.000 1.040 525 H CA -0.603 55.267 56.048 -0.297 0.000 1.216 525 H CB 1.188 30.386 29.762 -0.940 0.000 1.529 525 H HN 0.952 nan 8.280 nan 0.000 0.519 526 H N 3.226 122.114 119.070 -0.303 0.000 2.524 526 H HA 0.383 4.939 4.556 0.000 0.000 0.353 526 H C -1.178 174.105 175.328 -0.075 0.000 1.136 526 H CA -0.885 55.120 56.048 -0.071 0.000 1.193 526 H CB 1.800 31.501 29.762 -0.101 0.000 1.558 526 H HN 0.538 nan 8.280 nan 0.000 0.515 527 Q N 2.635 122.420 119.800 -0.026 0.000 2.357 527 Q HA 0.247 4.587 4.340 0.000 0.000 0.266 527 Q C -1.010 174.994 176.000 0.007 0.000 1.021 527 Q CA -0.657 55.108 55.803 -0.063 0.000 0.784 527 Q CB 1.496 30.256 28.738 0.037 0.000 1.243 527 Q HN 0.651 nan 8.270 nan 0.000 0.465 528 N N 0.686 119.376 118.700 -0.017 0.000 2.405 528 N HA 0.132 4.872 4.740 0.000 0.000 0.285 528 N C 0.184 175.700 175.510 0.011 0.000 1.262 528 N CA -0.404 52.669 53.050 0.037 0.000 0.773 528 N CB 1.401 39.964 38.487 0.127 0.000 1.490 528 N HN 0.400 nan 8.380 nan 0.000 0.486 529 E N 0.127 120.335 120.200 0.013 0.000 2.204 529 E HA -0.200 4.151 4.350 0.000 0.000 0.195 529 E C 0.605 177.209 176.600 0.007 0.000 0.990 529 E CA 1.136 57.541 56.400 0.009 0.000 0.821 529 E CB 0.037 29.744 29.700 0.011 0.000 0.750 529 E HN 0.619 nan 8.360 nan 0.000 0.477 530 Q N 0.231 120.040 119.800 0.015 0.000 2.389 530 Q HA 0.139 4.479 4.340 0.000 0.000 0.204 530 Q C 0.759 176.771 176.000 0.020 0.000 0.944 530 Q CA 0.518 56.331 55.803 0.018 0.000 0.908 530 Q CB 0.731 29.482 28.738 0.021 0.000 1.002 530 Q HN 0.230 nan 8.270 nan 0.000 0.493 531 G N -0.420 108.383 108.800 0.004 0.000 2.351 531 G HA2 0.013 3.974 3.960 0.000 0.000 0.353 531 G HA3 0.013 3.974 3.960 0.000 0.000 0.353 531 G C -0.929 173.845 174.900 -0.209 0.000 1.358 531 G CA -0.670 44.400 45.100 -0.051 0.000 0.995 531 G HN 0.032 nan 8.290 nan 0.000 0.611 532 S N -1.410 114.093 115.700 -0.328 0.000 2.623 532 S HA 1.011 5.481 4.470 0.000 0.000 0.287 532 S C 0.623 174.730 174.600 -0.820 0.000 1.123 532 S CA 0.611 58.401 58.200 -0.683 0.000 1.016 532 S CB 1.240 64.229 63.200 -0.351 0.000 1.233 532 S HN 2.524 nan 8.310 nan 0.000 0.512 533 G N -0.662 107.511 108.800 -1.046 0.000 2.339 533 G HA2 0.290 4.250 3.960 0.000 0.000 0.381 533 G HA3 0.290 4.250 3.960 0.000 0.000 0.381 533 G C -2.234 172.188 174.900 -0.797 0.000 1.400 533 G CA -0.999 43.723 45.100 -0.629 0.000 1.002 533 G HN 0.424 nan 8.290 nan 0.000 0.633 534 Y N -0.468 119.712 120.300 -0.201 0.000 2.587 534 Y HA 0.830 5.380 4.550 0.000 0.000 0.337 534 Y C 0.652 176.594 175.900 0.070 0.000 1.065 534 Y CA -0.086 57.970 58.100 -0.073 0.000 1.126 534 Y CB 2.606 41.058 38.460 -0.013 0.000 1.279 534 Y HN 1.425 nan 8.280 nan 0.000 0.489 535 A N 0.914 123.944 122.820 0.350 0.000 2.511 535 A HA 0.707 5.027 4.320 0.000 0.000 0.292 535 A C -1.134 176.668 177.584 0.363 0.000 1.045 535 A CA -0.404 51.802 52.037 0.283 0.000 0.870 535 A CB 0.013 19.132 19.000 0.199 0.000 1.361 535 A HN 0.976 nan 8.150 nan 0.000 0.396 536 A N 1.511 124.483 122.820 0.252 0.000 2.386 536 A HA 0.554 4.874 4.320 0.000 0.000 0.248 536 A C 0.052 177.777 177.584 0.235 0.000 1.082 536 A CA 0.325 52.488 52.037 0.210 0.000 0.789 536 A CB 0.168 19.227 19.000 0.097 0.000 1.025 536 A HN 0.907 nan 8.150 nan 0.000 0.490 537 D N 0.622 121.145 120.400 0.204 0.000 2.428 537 D HA 0.251 4.891 4.640 0.000 0.000 0.221 537 D C 1.084 177.474 176.300 0.150 0.000 1.123 537 D CA -0.426 53.723 54.000 0.249 0.000 0.869 537 D CB 0.570 41.501 40.800 0.219 0.000 1.032 537 D HN 0.409 nan 8.370 nan 0.000 0.506 538 Q N 2.802 122.669 119.800 0.113 0.000 2.112 538 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 538 Q C 1.594 177.635 176.000 0.068 0.000 0.987 538 Q CA 1.200 57.037 55.803 0.057 0.000 0.858 538 Q CB -0.277 28.485 28.738 0.041 0.000 0.905 538 Q HN 0.433 nan 8.270 nan 0.000 0.420 539 K N 0.905 121.362 120.400 0.094 0.000 1.987 539 K HA -0.115 4.205 4.320 0.000 0.000 0.216 539 K C 2.234 178.905 176.600 0.118 0.000 1.051 539 K CA 2.109 58.452 56.287 0.094 0.000 0.942 539 K CB -0.454 32.104 32.500 0.097 0.000 0.722 539 K HN 0.060 nan 8.250 nan 0.000 0.444 540 S N -0.451 115.344 115.700 0.160 0.000 2.368 540 S HA -0.098 4.372 4.470 0.000 0.000 0.224 540 S C 1.946 176.747 174.600 0.335 0.000 1.029 540 S CA 1.640 59.981 58.200 0.235 0.000 0.988 540 S CB -0.506 62.851 63.200 0.263 0.000 0.838 540 S HN 0.495 nan 8.310 nan 0.000 0.462 541 T N 1.682 116.364 114.554 0.213 0.000 2.746 541 T HA -0.129 4.221 4.350 0.000 0.000 0.267 541 T C 1.968 176.670 174.700 0.002 0.000 1.039 541 T CA 1.434 63.534 62.100 0.000 0.000 1.142 541 T CB -0.325 68.445 68.868 -0.163 0.000 0.866 541 T HN 0.212 nan 8.240 nan 0.000 0.444 542 Q N 1.502 121.314 119.800 0.020 0.000 2.050 542 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 542 Q C 2.250 178.307 176.000 0.095 0.000 0.980 542 Q CA 1.419 57.231 55.803 0.015 0.000 0.840 542 Q CB -0.518 28.230 28.738 0.016 0.000 0.898 542 Q HN 0.392 nan 8.270 nan 0.000 0.424 543 N N -0.255 118.530 118.700 0.141 0.000 2.149 543 N HA -0.172 4.568 4.740 0.000 0.000 0.188 543 N C 1.460 177.151 175.510 0.302 0.000 1.019 543 N CA 1.477 54.639 53.050 0.187 0.000 0.857 543 N CB -0.292 38.300 38.487 0.176 0.000 0.997 543 N HN 0.373 nan 8.380 nan 0.000 0.426 544 A N 1.051 124.091 122.820 0.367 0.000 1.969 544 A HA -0.020 4.300 4.320 0.000 0.000 0.218 544 A C 2.311 180.275 177.584 0.634 0.000 1.169 544 A CA 0.709 53.085 52.037 0.565 0.000 0.635 544 A CB -0.423 18.964 19.000 0.645 0.000 0.810 544 A HN 0.187 nan 8.150 nan 0.000 0.445 545 I N -0.026 120.764 120.570 0.366 0.000 2.286 545 I HA -0.207 3.963 4.170 0.000 0.000 0.245 545 I C 1.989 178.218 176.117 0.186 0.000 1.104 545 I CA 0.910 62.334 61.300 0.207 0.000 1.397 545 I CB -0.401 37.544 38.000 -0.093 0.000 1.072 545 I HN 0.294 nan 8.210 nan 0.000 0.417 546 N N 1.231 120.022 118.700 0.152 0.000 2.120 546 N HA -0.121 4.619 4.740 0.000 0.000 0.188 546 N C 1.883 177.462 175.510 0.116 0.000 1.024 546 N CA 1.643 54.759 53.050 0.110 0.000 0.852 546 N CB -0.727 37.814 38.487 0.090 0.000 1.003 546 N HN 0.407 nan 8.380 nan 0.000 0.424 547 G N 1.471 110.373 108.800 0.169 0.000 2.414 547 G HA2 -0.131 3.829 3.960 0.000 0.000 0.215 547 G HA3 -0.131 3.829 3.960 0.000 0.000 0.215 547 G C 1.624 176.540 174.900 0.027 0.000 1.188 547 G CA 0.307 45.447 45.100 0.067 0.000 0.783 547 G HN 0.247 nan 8.290 nan 0.000 0.537 548 I N 0.927 121.589 120.570 0.153 0.000 2.394 548 I HA -0.132 4.038 4.170 0.000 0.000 0.251 548 I C 2.870 179.053 176.117 0.110 0.000 1.136 548 I CA 1.166 62.542 61.300 0.128 0.000 1.425 548 I CB -0.349 37.817 38.000 0.276 0.000 1.079 548 I HN 0.110 nan 8.210 nan 0.000 0.425 549 T N 0.271 114.899 114.554 0.125 0.000 2.777 549 T HA -0.180 4.170 4.350 0.000 0.000 0.266 549 T C 1.697 176.424 174.700 0.044 0.000 1.040 549 T CA 1.749 63.898 62.100 0.083 0.000 1.141 549 T CB -0.374 68.536 68.868 0.070 0.000 0.868 549 T HN 0.319 nan 8.240 nan 0.000 0.444 550 N N 0.848 119.568 118.700 0.032 0.000 2.244 550 N HA -0.050 4.690 4.740 0.000 0.000 0.183 550 N C 1.763 177.269 175.510 -0.006 0.000 1.016 550 N CA 0.970 54.026 53.050 0.009 0.000 0.866 550 N CB -0.047 38.441 38.487 0.001 0.000 0.980 550 N HN 0.334 nan 8.380 nan 0.000 0.430 551 K N -0.032 120.359 120.400 -0.016 0.000 2.001 551 K HA -0.069 4.251 4.320 0.000 0.000 0.208 551 K C 1.618 178.213 176.600 -0.009 0.000 1.048 551 K CA 1.307 57.575 56.287 -0.032 0.000 0.932 551 K CB -0.165 32.299 32.500 -0.061 0.000 0.715 551 K HN 0.011 nan 8.250 nan 0.000 0.437 552 V N 2.480 122.399 119.914 0.009 0.000 2.332 552 V HA -0.264 3.856 4.120 0.000 0.000 0.248 552 V C 2.011 178.111 176.094 0.009 0.000 1.055 552 V CA 1.972 64.281 62.300 0.015 0.000 1.038 552 V CB -0.727 31.116 31.823 0.033 0.000 0.651 552 V HN 0.409 nan 8.190 nan 0.000 0.450 553 N N 0.254 118.959 118.700 0.009 0.000 2.166 553 N HA -0.113 4.628 4.740 0.000 0.000 0.186 553 N C 2.101 177.610 175.510 -0.000 0.000 1.019 553 N CA 1.676 54.728 53.050 0.004 0.000 0.856 553 N CB -0.364 38.127 38.487 0.006 0.000 0.993 553 N HN 0.441 nan 8.380 nan 0.000 0.426 554 S N 0.475 116.175 115.700 -0.001 0.000 2.356 554 S HA -0.055 4.415 4.470 0.000 0.000 0.223 554 S C 2.277 176.879 174.600 0.003 0.000 1.032 554 S CA 0.820 59.020 58.200 -0.000 0.000 1.005 554 S CB -0.372 62.825 63.200 -0.004 0.000 0.867 554 S HN 0.081 nan 8.310 nan 0.000 0.449 555 V N 2.255 122.171 119.914 0.003 0.000 2.332 555 V HA -0.195 3.926 4.120 0.000 0.000 0.248 555 V C 2.051 178.144 176.094 -0.000 0.000 1.055 555 V CA 1.597 63.902 62.300 0.008 0.000 1.038 555 V CB -0.750 31.077 31.823 0.006 0.000 0.651 555 V HN 0.454 nan 8.190 nan 0.000 0.450 556 I N -0.359 120.206 120.570 -0.008 0.000 2.233 556 I HA -0.198 3.972 4.170 0.000 0.000 0.243 556 I C 2.526 178.626 176.117 -0.030 0.000 1.093 556 I CA 1.502 62.788 61.300 -0.022 0.000 1.380 556 I CB -0.390 37.598 38.000 -0.020 0.000 1.067 556 I HN 0.320 nan 8.210 nan 0.000 0.413 557 E N 0.824 121.013 120.200 -0.017 0.000 2.110 557 E HA -0.185 4.165 4.350 0.000 0.000 0.193 557 E C 2.011 178.602 176.600 -0.014 0.000 0.988 557 E CA 0.840 57.230 56.400 -0.016 0.000 0.804 557 E CB 0.126 29.823 29.700 -0.006 0.000 0.745 557 E HN 0.225 nan 8.360 nan 0.000 0.458 558 K N -0.131 120.269 120.400 -0.000 0.000 2.283 558 K HA -0.024 4.296 4.320 0.000 0.000 0.202 558 K C 0.763 177.360 176.600 -0.004 0.000 1.048 558 K CA 0.647 56.946 56.287 0.019 0.000 0.948 558 K CB 0.164 32.693 32.500 0.049 0.000 0.742 558 K HN 0.166 nan 8.250 nan 0.000 0.458 559 M N 2.560 122.128 119.600 -0.053 0.000 3.568 559 M HA 0.059 4.539 4.480 0.000 0.000 0.213 559 M C -0.365 175.833 176.300 -0.170 0.000 1.256 559 M CA -0.571 54.638 55.300 -0.152 0.000 1.418 559 M CB -1.323 31.182 32.600 -0.158 0.000 1.102 559 M HN 0.162 nan 8.290 nan 0.000 0.599 560 N N 1.139 119.761 118.700 -0.129 0.000 2.265 560 N HA 0.062 4.803 4.740 0.000 0.000 0.231 560 N C 0.304 175.682 175.510 -0.220 0.000 1.266 560 N CA -0.392 52.581 53.050 -0.129 0.000 0.862 560 N CB 0.792 39.242 38.487 -0.061 0.000 1.100 560 N HN 0.484 nan 8.380 nan 0.000 0.439 561 I N -2.982 117.422 120.570 -0.277 0.000 2.996 561 I HA -0.161 4.009 4.170 0.000 0.000 0.311 561 I C 0.323 176.098 176.117 -0.571 0.000 1.219 561 I CA 0.108 61.139 61.300 -0.448 0.000 1.452 561 I CB 0.109 37.749 38.000 -0.600 0.000 1.319 561 I HN 0.673 nan 8.210 nan 0.000 0.564 562 Q N 5.137 124.661 119.800 -0.460 0.000 2.294 562 Q HA 0.396 4.737 4.340 0.000 0.000 0.257 562 Q C -1.306 174.471 176.000 -0.372 0.000 0.955 562 Q CA -0.541 55.060 55.803 -0.336 0.000 0.936 562 Q CB 0.855 29.454 28.738 -0.232 0.000 1.188 562 Q HN 0.631 nan 8.270 nan 0.000 0.420 563 F N 0.597 120.507 119.950 -0.066 0.000 2.364 563 F HA 0.228 4.755 4.527 0.000 0.000 0.316 563 F C 1.087 176.867 175.800 -0.034 0.000 1.133 563 F CA -0.665 57.309 58.000 -0.045 0.000 1.051 563 F CB 0.722 39.700 39.000 -0.037 0.000 1.342 563 F HN 0.366 nan 8.300 nan 0.000 0.507 564 T N 2.024 116.702 114.554 0.207 0.000 2.656 564 T HA 0.269 4.619 4.350 0.000 0.000 0.258 564 T C -0.244 174.503 174.700 0.079 0.000 1.020 564 T CA 0.379 62.540 62.100 0.102 0.000 1.191 564 T CB -0.637 68.279 68.868 0.081 0.000 1.004 564 T HN 0.650 nan 8.240 nan 0.000 0.498 565 A N 4.333 127.185 122.820 0.053 0.000 2.385 565 A HA 0.696 5.016 4.320 0.000 0.000 0.290 565 A C -0.460 177.150 177.584 0.043 0.000 1.094 565 A CA -0.623 51.444 52.037 0.051 0.000 0.729 565 A CB 1.244 20.273 19.000 0.048 0.000 1.194 565 A HN 0.640 nan 8.150 nan 0.000 0.442 566 V N 0.994 120.934 119.914 0.043 0.000 3.156 566 V HA 0.850 4.970 4.120 0.000 0.000 0.311 566 V C 1.053 177.172 176.094 0.041 0.000 1.208 566 V CA -0.247 62.073 62.300 0.034 0.000 1.063 566 V CB 2.054 33.889 31.823 0.019 0.000 1.098 566 V HN 1.134 nan 8.190 nan 0.000 0.452 567 G N 0.281 109.099 108.800 0.031 0.000 2.562 567 G HA2 0.614 4.574 3.960 0.000 0.000 0.275 567 G HA3 0.614 4.574 3.960 0.000 0.000 0.275 567 G C -0.865 174.029 174.900 -0.010 0.000 1.196 567 G CA -0.463 44.659 45.100 0.037 0.000 0.908 567 G HN 0.663 nan 8.290 nan 0.000 0.524 568 K N 0.012 120.391 120.400 -0.035 0.000 2.395 568 K HA 0.429 4.749 4.320 0.000 0.000 0.247 568 K C -0.693 175.648 176.600 -0.432 0.000 0.973 568 K CA -0.720 55.421 56.287 -0.243 0.000 0.828 568 K CB 2.757 35.072 32.500 -0.309 0.000 1.272 568 K HN 0.485 nan 8.250 nan 0.000 0.439 569 E N 1.109 120.969 120.200 -0.567 0.000 2.227 569 E HA 0.483 4.834 4.350 0.000 0.000 0.268 569 E C -1.061 175.019 176.600 -0.867 0.000 0.990 569 E CA -0.687 55.434 56.400 -0.465 0.000 0.856 569 E CB 1.174 30.749 29.700 -0.208 0.000 1.159 569 E HN 0.263 nan 8.360 nan 0.000 0.401 570 F N 1.031 120.987 119.950 0.009 0.000 2.596 570 F HA 0.151 4.678 4.527 0.000 0.000 0.311 570 F C 0.282 176.086 175.800 0.006 0.000 1.116 570 F CA -1.263 56.742 58.000 0.008 0.000 0.957 570 F CB 1.163 40.167 39.000 0.008 0.000 1.250 570 F HN 0.379 nan 8.300 nan 0.000 0.444 571 N N 1.650 120.446 118.700 0.160 0.000 2.294 571 N HA 0.114 4.854 4.740 0.000 0.000 0.248 571 N C 0.762 176.331 175.510 0.099 0.000 1.300 571 N CA -0.461 52.646 53.050 0.095 0.000 0.925 571 N CB 0.465 38.989 38.487 0.061 0.000 1.188 571 N HN 0.733 nan 8.380 nan 0.000 0.512 572 K N -0.627 119.810 120.400 0.062 0.000 2.360 572 K HA -0.066 4.254 4.320 0.000 0.000 0.201 572 K C 0.720 177.343 176.600 0.038 0.000 1.046 572 K CA 1.203 57.518 56.287 0.047 0.000 0.945 572 K CB -0.394 32.125 32.500 0.032 0.000 0.750 572 K HN 0.516 nan 8.250 nan 0.000 0.464 573 L N 1.356 122.604 121.223 0.042 0.000 2.741 573 L HA 0.171 4.511 4.340 0.000 0.000 0.237 573 L C 0.128 177.018 176.870 0.034 0.000 1.178 573 L CA 0.054 54.913 54.840 0.030 0.000 0.973 573 L CB 0.175 42.250 42.059 0.026 0.000 1.255 573 L HN 0.184 nan 8.230 nan 0.000 0.498 574 E N -0.486 119.744 120.200 0.051 0.000 3.167 574 E HA 0.036 4.386 4.350 0.000 0.000 0.210 574 E C 0.765 177.339 176.600 -0.044 0.000 1.004 574 E CA -0.171 56.254 56.400 0.041 0.000 1.256 574 E CB 0.820 30.613 29.700 0.155 0.000 1.193 574 E HN 0.002 nan 8.360 nan 0.000 0.448 575 K N 1.203 121.574 120.400 -0.047 0.000 2.097 575 K HA -0.060 4.261 4.320 0.000 0.000 0.205 575 K C 1.792 178.307 176.600 -0.142 0.000 1.050 575 K CA 1.329 57.564 56.287 -0.086 0.000 0.938 575 K CB 0.177 32.649 32.500 -0.046 0.000 0.718 575 K HN 0.070 nan 8.250 nan 0.000 0.442 576 R N -0.559 119.873 120.500 -0.113 0.000 2.073 576 R HA -0.054 4.286 4.340 0.000 0.000 0.234 576 R C 2.439 178.630 176.300 -0.182 0.000 1.134 576 R CA 1.837 57.866 56.100 -0.117 0.000 0.952 576 R CB -0.325 29.931 30.300 -0.073 0.000 0.850 576 R HN 0.257 nan 8.270 nan 0.000 0.433 577 M N 0.784 120.255 119.600 -0.214 0.000 2.159 577 M HA -0.199 4.282 4.480 0.000 0.000 0.263 577 M C 2.189 178.081 176.300 -0.680 0.000 1.063 577 M CA 1.673 56.795 55.300 -0.296 0.000 1.110 577 M CB 0.005 32.511 32.600 -0.156 0.000 1.374 577 M HN 0.134 nan 8.290 nan 0.000 0.411 578 E N 0.018 119.650 120.200 -0.946 0.000 2.077 578 E HA -0.229 4.121 4.350 0.000 0.000 0.193 578 E C 1.462 177.769 176.600 -0.488 0.000 0.989 578 E CA 1.399 57.094 56.400 -1.175 0.000 0.800 578 E CB 0.021 29.318 29.700 -0.671 0.000 0.746 578 E HN 0.557 nan 8.360 nan 0.000 0.452 579 N N 0.907 119.427 118.700 -0.300 0.000 2.244 579 N HA -0.132 4.608 4.740 0.000 0.000 0.183 579 N C 1.956 177.376 175.510 -0.151 0.000 1.016 579 N CA 0.519 53.467 53.050 -0.171 0.000 0.866 579 N CB -0.287 38.127 38.487 -0.121 0.000 0.980 579 N HN 0.258 nan 8.380 nan 0.000 0.430 580 L N 0.981 122.100 121.223 -0.172 0.000 2.017 580 L HA -0.208 4.133 4.340 0.000 0.000 0.208 580 L C 2.045 178.856 176.870 -0.099 0.000 1.073 580 L CA 1.439 56.206 54.840 -0.121 0.000 0.745 580 L CB -0.315 41.680 42.059 -0.106 0.000 0.894 580 L HN 0.128 nan 8.230 nan 0.000 0.432 581 N N 0.311 118.939 118.700 -0.120 0.000 2.104 581 N HA -0.280 4.460 4.740 0.000 0.000 0.190 581 N C 1.629 177.141 175.510 0.004 0.000 1.024 581 N CA 1.903 54.947 53.050 -0.011 0.000 0.853 581 N CB -0.175 38.357 38.487 0.075 0.000 1.008 581 N HN 0.286 nan 8.380 nan 0.000 0.424 582 N N 0.577 119.255 118.700 -0.037 0.000 2.120 582 N HA -0.165 4.575 4.740 0.000 0.000 0.188 582 N C 1.500 176.992 175.510 -0.029 0.000 1.024 582 N CA 1.214 54.256 53.050 -0.013 0.000 0.852 582 N CB -0.182 38.287 38.487 -0.029 0.000 1.003 582 N HN 0.312 nan 8.380 nan 0.000 0.424 583 K N -0.220 120.143 120.400 -0.062 0.000 2.097 583 K HA -0.061 4.259 4.320 0.000 0.000 0.206 583 K C 1.625 178.150 176.600 -0.126 0.000 1.049 583 K CA 1.085 57.321 56.287 -0.086 0.000 0.933 583 K CB -0.050 32.393 32.500 -0.096 0.000 0.717 583 K HN 0.023 nan 8.250 nan 0.000 0.442 584 V N 1.962 121.803 119.914 -0.122 0.000 2.270 584 V HA -0.241 3.879 4.120 0.000 0.000 0.245 584 V C 1.792 177.805 176.094 -0.134 0.000 1.043 584 V CA 2.119 64.293 62.300 -0.211 0.000 1.014 584 V CB -0.485 31.289 31.823 -0.081 0.000 0.645 584 V HN 0.403 nan 8.190 nan 0.000 0.447 585 D N 0.135 120.558 120.400 0.038 0.000 2.104 585 D HA -0.167 4.473 4.640 0.000 0.000 0.194 585 D C 1.913 178.278 176.300 0.109 0.000 0.994 585 D CA 1.535 55.618 54.000 0.138 0.000 0.830 585 D CB -0.380 40.496 40.800 0.125 0.000 0.959 585 D HN 0.420 nan 8.370 nan 0.000 0.452 586 D N 0.044 120.466 120.400 0.037 0.000 2.144 586 D HA -0.074 4.566 4.640 0.000 0.000 0.200 586 D C 2.170 178.476 176.300 0.010 0.000 0.978 586 D CA 1.209 55.228 54.000 0.031 0.000 0.833 586 D CB -0.621 40.180 40.800 0.002 0.000 0.961 586 D HN 0.265 nan 8.370 nan 0.000 0.470 587 G N -0.225 108.527 108.800 -0.079 0.000 2.418 587 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 587 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 587 G C 1.586 176.447 174.900 -0.064 0.000 1.158 587 G CA 0.147 45.159 45.100 -0.146 0.000 0.771 587 G HN 0.260 nan 8.290 nan 0.000 0.545 588 F N -0.361 119.612 119.950 0.038 0.000 2.163 588 F HA 0.044 4.571 4.527 0.000 0.000 0.297 588 F C 2.455 178.350 175.800 0.158 0.000 1.094 588 F CA 0.136 58.184 58.000 0.079 0.000 1.290 588 F CB -0.060 39.045 39.000 0.174 0.000 1.017 588 F HN 0.114 nan 8.300 nan 0.000 0.483 589 L N 0.606 122.034 121.223 0.341 0.000 2.017 589 L HA -0.235 4.105 4.340 0.000 0.000 0.208 589 L C 1.812 178.808 176.870 0.210 0.000 1.073 589 L CA 1.905 56.910 54.840 0.274 0.000 0.745 589 L CB -0.963 41.206 42.059 0.182 0.000 0.894 589 L HN -0.027 nan 8.230 nan 0.000 0.432 590 D N -0.246 120.230 120.400 0.126 0.000 2.104 590 D HA -0.218 4.422 4.640 0.000 0.000 0.194 590 D C 2.330 178.678 176.300 0.079 0.000 0.994 590 D CA 2.034 56.083 54.000 0.080 0.000 0.830 590 D CB -0.195 40.610 40.800 0.009 0.000 0.959 590 D HN 0.448 nan 8.370 nan 0.000 0.452 591 I N -0.586 119.993 120.570 0.015 0.000 2.179 591 I HA -0.229 3.942 4.170 0.000 0.000 0.242 591 I C 2.297 178.387 176.117 -0.045 0.000 1.088 591 I CA 1.015 62.257 61.300 -0.097 0.000 1.357 591 I CB -0.278 37.579 38.000 -0.239 0.000 1.051 591 I HN 0.085 nan 8.210 nan 0.000 0.409 592 W N 0.722 122.106 121.300 0.140 0.000 2.388 592 W HA -0.152 4.508 4.660 0.000 0.000 0.294 592 W C 2.746 179.328 176.519 0.105 0.000 1.212 592 W CA 0.994 58.404 57.345 0.108 0.000 1.271 592 W CB -0.548 28.956 29.460 0.074 0.000 1.126 592 W HN -0.017 nan 8.180 nan 0.000 0.535 593 T N -0.450 114.300 114.554 0.326 0.000 2.708 593 T HA -0.313 4.037 4.350 0.000 0.000 0.266 593 T C 1.340 176.163 174.700 0.205 0.000 1.037 593 T CA 1.674 63.907 62.100 0.222 0.000 1.146 593 T CB -0.806 68.165 68.868 0.172 0.000 0.865 593 T HN 0.247 nan 8.240 nan 0.000 0.435 594 Y N 2.411 122.753 120.300 0.070 0.000 2.145 594 Y HA -0.208 4.342 4.550 0.000 0.000 0.286 594 Y C 2.298 178.222 175.900 0.040 0.000 1.145 594 Y CA 1.478 59.599 58.100 0.035 0.000 1.148 594 Y CB -0.416 38.045 38.460 0.002 0.000 0.981 594 Y HN 0.084 nan 8.280 nan 0.000 0.507 595 N N 0.604 119.468 118.700 0.274 0.000 2.043 595 N HA -0.228 4.512 4.740 0.000 0.000 0.193 595 N C 1.993 177.566 175.510 0.106 0.000 1.037 595 N CA 1.926 55.077 53.050 0.167 0.000 0.851 595 N CB -0.937 37.653 38.487 0.171 0.000 1.027 595 N HN 0.555 nan 8.380 nan 0.000 0.422 596 A N 0.907 123.831 122.820 0.172 0.000 1.877 596 A HA -0.162 4.158 4.320 0.000 0.000 0.216 596 A C 2.101 179.703 177.584 0.030 0.000 1.186 596 A CA 1.635 53.741 52.037 0.114 0.000 0.620 596 A CB -0.623 18.454 19.000 0.128 0.000 0.822 596 A HN 0.384 nan 8.150 nan 0.000 0.443 597 E N -0.635 119.565 120.200 0.001 0.000 2.051 597 E HA -0.135 4.215 4.350 0.000 0.000 0.192 597 E C 1.963 178.500 176.600 -0.105 0.000 0.991 597 E CA 0.864 57.236 56.400 -0.046 0.000 0.799 597 E CB -0.184 29.488 29.700 -0.047 0.000 0.748 597 E HN 0.401 nan 8.360 nan 0.000 0.449 598 L N 0.841 121.941 121.223 -0.205 0.000 2.046 598 L HA -0.140 4.200 4.340 0.000 0.000 0.208 598 L C 2.397 179.194 176.870 -0.120 0.000 1.077 598 L CA 1.172 55.867 54.840 -0.242 0.000 0.747 598 L CB -0.676 41.106 42.059 -0.461 0.000 0.896 598 L HN 0.235 nan 8.230 nan 0.000 0.432 599 L N -0.874 120.307 121.223 -0.070 0.000 2.083 599 L HA -0.149 4.192 4.340 0.000 0.000 0.209 599 L C 2.404 179.259 176.870 -0.024 0.000 1.083 599 L CA 1.474 56.299 54.840 -0.026 0.000 0.752 599 L CB -0.505 41.563 42.059 0.014 0.000 0.899 599 L HN -0.029 nan 8.230 nan 0.000 0.433 600 V N -0.546 119.354 119.914 -0.023 0.000 2.358 600 V HA -0.276 3.844 4.120 0.000 0.000 0.246 600 V C 2.535 178.614 176.094 -0.025 0.000 1.047 600 V CA 1.854 64.144 62.300 -0.017 0.000 1.035 600 V CB -0.463 31.354 31.823 -0.011 0.000 0.658 600 V HN 0.410 nan 8.190 nan 0.000 0.452 601 L N -0.954 120.246 121.223 -0.038 0.000 2.012 601 L HA -0.210 4.130 4.340 0.000 0.000 0.210 601 L C 2.429 179.279 176.870 -0.034 0.000 1.073 601 L CA 1.327 56.144 54.840 -0.039 0.000 0.748 601 L CB -0.548 41.478 42.059 -0.055 0.000 0.891 601 L HN 0.295 nan 8.230 nan 0.000 0.431 602 L N -0.643 120.556 121.223 -0.040 0.000 2.056 602 L HA -0.163 4.177 4.340 0.000 0.000 0.207 602 L C 2.606 179.462 176.870 -0.024 0.000 1.078 602 L CA 1.584 56.405 54.840 -0.031 0.000 0.749 602 L CB -0.891 41.147 42.059 -0.035 0.000 0.901 602 L HN 0.188 nan 8.230 nan 0.000 0.433 603 E N -0.547 119.638 120.200 -0.024 0.000 2.208 603 E HA -0.118 4.232 4.350 0.000 0.000 0.193 603 E C 1.933 178.521 176.600 -0.021 0.000 0.988 603 E CA 0.436 56.820 56.400 -0.026 0.000 0.828 603 E CB -0.277 29.408 29.700 -0.025 0.000 0.763 603 E HN 0.452 nan 8.360 nan 0.000 0.478 604 N N 1.042 119.734 118.700 -0.014 0.000 2.142 604 N HA -0.159 4.581 4.740 0.000 0.000 0.186 604 N C 1.790 177.298 175.510 -0.002 0.000 1.023 604 N CA 0.982 54.028 53.050 -0.007 0.000 0.852 604 N CB -0.202 38.281 38.487 -0.007 0.000 0.998 604 N HN 0.166 nan 8.380 nan 0.000 0.424 605 E N 1.208 121.405 120.200 -0.005 0.000 2.051 605 E HA -0.068 4.282 4.350 0.000 0.000 0.192 605 E C 1.816 178.426 176.600 0.016 0.000 0.991 605 E CA 1.147 57.548 56.400 0.003 0.000 0.799 605 E CB 0.066 29.764 29.700 -0.004 0.000 0.748 605 E HN 0.117 nan 8.360 nan 0.000 0.449 606 R N -0.261 120.243 120.500 0.006 0.000 2.105 606 R HA -0.082 4.259 4.340 0.000 0.000 0.239 606 R C 2.411 178.722 176.300 0.019 0.000 1.135 606 R CA 1.726 57.833 56.100 0.012 0.000 0.967 606 R CB -1.099 29.187 30.300 -0.024 0.000 0.861 606 R HN 0.285 nan 8.270 nan 0.000 0.442 607 T N 2.093 116.643 114.554 -0.006 0.000 2.737 607 T HA -0.029 4.321 4.350 0.000 0.000 0.265 607 T C 2.069 176.771 174.700 0.003 0.000 1.038 607 T CA 0.916 63.005 62.100 -0.018 0.000 1.144 607 T CB -0.150 68.701 68.868 -0.027 0.000 0.866 607 T HN 0.127 nan 8.240 nan 0.000 0.434 608 L N 1.027 122.277 121.223 0.044 0.000 2.017 608 L HA -0.133 4.207 4.340 0.000 0.000 0.208 608 L C 2.505 179.429 176.870 0.091 0.000 1.073 608 L CA 1.253 56.138 54.840 0.075 0.000 0.745 608 L CB -0.688 41.396 42.059 0.043 0.000 0.894 608 L HN 0.199 nan 8.230 nan 0.000 0.432 609 D N -0.179 120.289 120.400 0.114 0.000 2.144 609 D HA -0.217 4.423 4.640 0.000 0.000 0.199 609 D C 1.926 178.343 176.300 0.196 0.000 0.984 609 D CA 1.116 55.242 54.000 0.210 0.000 0.834 609 D CB -0.249 40.701 40.800 0.251 0.000 0.955 609 D HN 0.180 nan 8.370 nan 0.000 0.465 610 F N 2.227 122.130 119.950 -0.078 0.000 2.065 610 F HA -0.252 4.275 4.527 0.000 0.000 0.298 610 F C 2.385 178.057 175.800 -0.214 0.000 1.112 610 F CA 1.614 59.498 58.000 -0.194 0.000 1.212 610 F CB -0.563 38.266 39.000 -0.285 0.000 0.975 610 F HN 0.052 nan 8.300 nan 0.000 0.476 611 H N -0.581 118.390 119.070 -0.164 0.000 2.321 611 H HA -0.147 4.409 4.556 0.000 0.000 0.300 611 H C 2.085 177.229 175.328 -0.307 0.000 1.087 611 H CA 1.654 57.534 56.048 -0.281 0.000 1.319 611 H CB -0.879 28.781 29.762 -0.171 0.000 1.379 611 H HN 0.290 nan 8.280 nan 0.000 0.501 612 D N 0.279 120.656 120.400 -0.040 0.000 2.116 612 D HA -0.152 4.488 4.640 0.000 0.000 0.193 612 D C 2.444 178.642 176.300 -0.170 0.000 0.998 612 D CA 1.598 55.569 54.000 -0.047 0.000 0.836 612 D CB -0.172 40.705 40.800 0.129 0.000 0.951 612 D HN 0.216 nan 8.370 nan 0.000 0.449 613 S N -0.473 115.013 115.700 -0.356 0.000 2.368 613 S HA -0.161 4.309 4.470 0.000 0.000 0.225 613 S C 1.775 176.053 174.600 -0.537 0.000 1.030 613 S CA 1.382 59.104 58.200 -0.796 0.000 0.999 613 S CB -0.304 62.208 63.200 -1.147 0.000 0.844 613 S HN 0.240 nan 8.310 nan 0.000 0.459 614 N N 1.093 119.443 118.700 -0.584 0.000 2.120 614 N HA -0.044 4.696 4.740 0.000 0.000 0.188 614 N C 1.794 176.914 175.510 -0.650 0.000 1.024 614 N CA 1.376 54.026 53.050 -0.668 0.000 0.852 614 N CB -0.853 37.059 38.487 -0.959 0.000 1.003 614 N HN 0.309 nan 8.380 nan 0.000 0.424 615 V N 1.429 120.968 119.914 -0.626 0.000 2.358 615 V HA -0.200 3.920 4.120 0.000 0.000 0.246 615 V C 2.425 178.415 176.094 -0.174 0.000 1.047 615 V CA 1.409 63.450 62.300 -0.431 0.000 1.035 615 V CB -0.420 31.188 31.823 -0.360 0.000 0.658 615 V HN 0.225 nan 8.190 nan 0.000 0.452 616 K N 1.333 121.655 120.400 -0.130 0.000 2.009 616 K HA -0.172 4.148 4.320 0.000 0.000 0.210 616 K C 1.863 178.524 176.600 0.102 0.000 1.049 616 K CA 1.933 58.263 56.287 0.072 0.000 0.929 616 K CB -0.604 31.940 32.500 0.074 0.000 0.714 616 K HN 0.447 nan 8.250 nan 0.000 0.440 617 N N 0.574 119.245 118.700 -0.048 0.000 2.166 617 N HA -0.157 4.584 4.740 0.000 0.000 0.186 617 N C 1.640 177.148 175.510 -0.003 0.000 1.019 617 N CA 1.274 54.306 53.050 -0.031 0.000 0.856 617 N CB -0.410 38.017 38.487 -0.100 0.000 0.993 617 N HN 0.181 nan 8.380 nan 0.000 0.426 618 L N 0.466 121.663 121.223 -0.044 0.000 2.046 618 L HA -0.138 4.202 4.340 0.000 0.000 0.208 618 L C 2.195 179.110 176.870 0.075 0.000 1.077 618 L CA 1.477 56.308 54.840 -0.015 0.000 0.747 618 L CB -1.023 40.978 42.059 -0.097 0.000 0.896 618 L HN 0.137 nan 8.230 nan 0.000 0.432 619 Y N 0.409 120.736 120.300 0.044 0.000 2.133 619 Y HA -0.188 4.362 4.550 0.000 0.000 0.287 619 Y C 2.382 178.374 175.900 0.153 0.000 1.134 619 Y CA 1.975 60.176 58.100 0.167 0.000 1.133 619 Y CB -0.136 38.497 38.460 0.289 0.000 0.987 619 Y HN 0.247 nan 8.280 nan 0.000 0.502 620 E N 0.639 120.911 120.200 0.120 0.000 2.265 620 E HA -0.208 4.142 4.350 0.000 0.000 0.196 620 E C 1.987 178.543 176.600 -0.074 0.000 0.996 620 E CA 1.078 57.481 56.400 0.006 0.000 0.832 620 E CB -0.225 29.534 29.700 0.098 0.000 0.756 620 E HN 0.536 nan 8.360 nan 0.000 0.491 621 K N 0.486 120.854 120.400 -0.052 0.000 2.062 621 K HA -0.053 4.267 4.320 0.000 0.000 0.205 621 K C 2.058 178.586 176.600 -0.121 0.000 1.051 621 K CA 0.707 56.961 56.287 -0.054 0.000 0.941 621 K CB 0.226 32.720 32.500 -0.009 0.000 0.719 621 K HN -0.089 nan 8.250 nan 0.000 0.440 622 V N 1.750 121.555 119.914 -0.181 0.000 2.379 622 V HA -0.203 3.917 4.120 0.000 0.000 0.245 622 V C 2.343 178.099 176.094 -0.563 0.000 1.044 622 V CA 1.729 63.827 62.300 -0.338 0.000 1.036 622 V CB -0.411 31.214 31.823 -0.330 0.000 0.664 622 V HN 0.384 nan 8.190 nan 0.000 0.453 623 K N 1.021 121.094 120.400 -0.546 0.000 2.103 623 K HA -0.226 4.094 4.320 0.000 0.000 0.207 623 K C 2.248 178.716 176.600 -0.220 0.000 1.048 623 K CA 2.013 58.077 56.287 -0.373 0.000 0.930 623 K CB -0.227 32.129 32.500 -0.240 0.000 0.716 623 K HN 0.626 nan 8.250 nan 0.000 0.444 624 S N -0.145 115.453 115.700 -0.170 0.000 2.481 624 S HA -0.094 4.376 4.470 0.000 0.000 0.231 624 S C 1.748 176.299 174.600 -0.082 0.000 0.996 624 S CA 0.593 58.739 58.200 -0.090 0.000 0.942 624 S CB 0.026 63.193 63.200 -0.055 0.000 0.768 624 S HN 0.417 nan 8.310 nan 0.000 0.520 625 Q N 0.580 120.300 119.800 -0.133 0.000 2.226 625 Q HA 0.305 4.646 4.340 0.000 0.000 0.199 625 Q C 1.441 177.418 176.000 -0.039 0.000 0.945 625 Q CA 0.540 56.307 55.803 -0.061 0.000 0.861 625 Q CB -0.167 28.524 28.738 -0.080 0.000 0.953 625 Q HN 0.504 nan 8.270 nan 0.000 0.490 626 L N 1.843 122.911 121.223 -0.258 0.000 2.762 626 L HA -0.015 4.325 4.340 0.000 0.000 0.250 626 L C 1.232 178.006 176.870 -0.161 0.000 1.160 626 L CA 0.050 54.708 54.840 -0.303 0.000 0.951 626 L CB -0.528 41.099 42.059 -0.720 0.000 1.148 626 L HN 0.184 nan 8.230 nan 0.000 0.424 627 K N 0.939 121.302 120.400 -0.062 0.000 1.975 627 K HA -0.251 4.069 4.320 0.000 0.000 0.233 627 K C 0.615 177.210 176.600 -0.009 0.000 0.991 627 K CA 1.868 58.146 56.287 -0.014 0.000 1.022 627 K CB -0.238 32.279 32.500 0.029 0.000 0.723 627 K HN 0.339 nan 8.250 nan 0.000 0.473 628 N N 0.725 119.442 118.700 0.028 0.000 2.696 628 N HA 0.138 4.878 4.740 0.000 0.000 0.308 628 N C -0.723 174.810 175.510 0.039 0.000 1.915 628 N CA 0.032 53.118 53.050 0.060 0.000 0.906 628 N CB 0.774 39.342 38.487 0.135 0.000 1.284 628 N HN 0.263 nan 8.380 nan 0.000 0.488 629 N N -0.153 118.411 118.700 -0.228 0.000 2.116 629 N HA 0.246 4.986 4.740 0.000 0.000 0.230 629 N C -0.306 174.612 175.510 -0.986 0.000 1.326 629 N CA 0.095 52.983 53.050 -0.271 0.000 0.867 629 N CB 2.047 40.676 38.487 0.236 0.000 1.174 629 N HN 0.288 nan 8.380 nan 0.000 0.506 630 A N 0.800 122.776 122.820 -1.408 0.000 2.483 630 A HA 0.564 4.884 4.320 0.000 0.000 0.294 630 A C -1.612 175.616 177.584 -0.594 0.000 1.077 630 A CA -0.751 50.568 52.037 -1.198 0.000 0.633 630 A CB 1.106 19.632 19.000 -0.790 0.000 1.318 630 A HN 0.088 nan 8.150 nan 0.000 0.455 631 K N 0.223 120.539 120.400 -0.140 0.000 2.444 631 K HA 0.743 5.063 4.320 0.000 0.000 0.252 631 K C -1.036 175.542 176.600 -0.037 0.000 0.993 631 K CA -0.689 55.618 56.287 0.033 0.000 0.847 631 K CB 2.047 34.641 32.500 0.157 0.000 1.340 631 K HN 0.559 nan 8.250 nan 0.000 0.446 632 E N 1.423 121.556 120.200 -0.111 0.000 2.194 632 E HA 0.151 4.501 4.350 0.000 0.000 0.284 632 E C -0.339 176.145 176.600 -0.194 0.000 1.035 632 E CA -0.255 55.944 56.400 -0.335 0.000 0.836 632 E CB 0.755 30.292 29.700 -0.272 0.000 1.070 632 E HN 0.431 nan 8.360 nan 0.000 0.401 633 I N 1.069 121.518 120.570 -0.202 0.000 5.247 633 I HA 0.142 4.312 4.170 0.000 0.000 0.240 633 I C 1.938 178.012 176.117 -0.073 0.000 0.809 633 I CA -0.190 61.056 61.300 -0.090 0.000 2.363 633 I CB -0.697 37.281 38.000 -0.036 0.000 1.461 633 I HN 0.588 nan 8.210 nan 0.000 0.496 634 G N 1.272 110.051 108.800 -0.035 0.000 3.194 634 G HA2 -0.103 3.857 3.960 0.000 0.000 0.208 634 G HA3 -0.103 3.857 3.960 0.000 0.000 0.208 634 G C -0.072 174.838 174.900 0.016 0.000 1.240 634 G CA 0.154 45.254 45.100 0.001 0.000 1.044 634 G HN 0.603 nan 8.290 nan 0.000 0.495 635 N N -1.202 117.479 118.700 -0.031 0.000 2.424 635 N HA -0.184 4.556 4.740 0.000 0.000 0.295 635 N C 1.219 176.800 175.510 0.119 0.000 1.468 635 N CA 0.473 53.530 53.050 0.011 0.000 0.651 635 N CB -0.528 38.027 38.487 0.115 0.000 0.969 635 N HN 0.738 nan 8.380 nan 0.000 0.482 636 G N -0.169 108.710 108.800 0.132 0.000 2.238 636 G HA2 -0.257 3.704 3.960 0.000 0.000 0.217 636 G HA3 -0.257 3.704 3.960 0.000 0.000 0.217 636 G C 0.219 175.351 174.900 0.386 0.000 0.996 636 G CA 0.157 45.457 45.100 0.332 0.000 0.632 636 G HN 0.723 nan 8.290 nan 0.000 0.503 637 C N 0.271 119.641 119.300 0.117 0.000 2.486 637 C HA 0.926 5.387 4.460 0.000 0.000 0.348 637 C C -0.518 174.324 174.990 -0.246 0.000 1.203 637 C CA -0.661 58.430 59.018 0.121 0.000 1.911 637 C CB 0.743 28.549 27.740 0.111 0.000 2.340 637 C HN 0.311 nan 8.230 nan 0.000 0.511 638 F N 0.464 120.430 119.950 0.026 0.000 2.574 638 F HA 0.361 4.888 4.527 0.000 0.000 0.313 638 F C 0.064 175.768 175.800 -0.161 0.000 1.130 638 F CA -0.515 57.403 58.000 -0.137 0.000 0.936 638 F CB 1.086 39.882 39.000 -0.340 0.000 1.219 638 F HN 0.512 nan 8.300 nan 0.000 0.445 639 E N 3.255 123.470 120.200 0.026 0.000 2.081 639 E HA 0.311 4.661 4.350 0.000 0.000 0.281 639 E C -0.854 175.752 176.600 0.010 0.000 0.986 639 E CA -0.605 55.845 56.400 0.084 0.000 0.796 639 E CB 1.044 30.814 29.700 0.117 0.000 1.085 639 E HN 0.326 nan 8.360 nan 0.000 0.398 640 F N 1.310 121.265 119.950 0.009 0.000 2.539 640 F HA -0.024 4.503 4.527 0.000 0.000 0.340 640 F C 1.367 177.192 175.800 0.041 0.000 1.185 640 F CA 0.479 58.411 58.000 -0.115 0.000 1.333 640 F CB 0.334 39.255 39.000 -0.132 0.000 1.152 640 F HN 0.605 nan 8.300 nan 0.000 0.602 641 Y N -0.640 119.655 120.300 -0.009 0.000 2.389 641 Y HA -0.082 4.468 4.550 0.000 0.000 0.292 641 Y C 1.474 177.416 175.900 0.070 0.000 1.117 641 Y CA 0.287 58.396 58.100 0.015 0.000 1.195 641 Y CB 0.080 38.551 38.460 0.018 0.000 1.076 641 Y HN 0.623 nan 8.280 nan 0.000 0.548 642 H N -1.865 117.439 119.070 0.389 0.000 2.528 642 H HA 0.329 4.885 4.556 0.000 0.000 0.282 642 H C -0.572 174.858 175.328 0.169 0.000 1.097 642 H CA -1.065 55.132 56.048 0.247 0.000 1.121 642 H CB -0.116 29.785 29.762 0.230 0.000 1.590 642 H HN -0.264 nan 8.280 nan 0.000 0.553 643 K N -0.327 120.242 120.400 0.281 0.000 7.487 643 K HA -0.193 4.127 4.320 0.000 0.000 0.616 643 K C -0.678 175.991 176.600 0.116 0.000 2.591 643 K CA 0.800 57.173 56.287 0.144 0.000 1.991 643 K CB -1.611 30.960 32.500 0.119 0.000 2.106 643 K HN 0.590 nan 8.250 nan 0.000 0.261 644 c N 5.015 123.492 118.600 -0.205 0.000 3.517 644 c HA 0.152 4.722 4.570 0.000 0.000 0.202 644 c C 1.116 175.063 174.090 -0.238 0.000 1.370 644 c CA -0.068 56.082 56.329 -0.297 0.000 1.308 644 c CB -1.256 40.671 42.510 -0.972 0.000 1.840 644 c HN 0.820 nan 8.230 nan 0.000 0.525 645 D N 2.305 122.642 120.400 -0.105 0.000 3.416 645 D HA -0.316 4.325 4.640 0.000 0.000 0.482 645 D C 0.839 177.077 176.300 -0.102 0.000 0.637 645 D CA 1.791 55.746 54.000 -0.075 0.000 1.113 645 D CB -0.028 40.745 40.800 -0.046 0.000 0.485 645 D HN 0.756 nan 8.370 nan 0.000 0.227 646 N N -0.914 117.725 118.700 -0.101 0.000 2.672 646 N HA -0.084 4.656 4.740 0.000 0.000 0.229 646 N C 1.746 177.167 175.510 -0.148 0.000 1.043 646 N CA -0.058 52.899 53.050 -0.154 0.000 0.932 646 N CB 0.544 38.955 38.487 -0.126 0.000 1.500 646 N HN 0.268 nan 8.380 nan 0.000 0.445 647 E N 1.551 121.694 120.200 -0.096 0.000 2.118 647 E HA -0.210 4.140 4.350 0.000 0.000 0.195 647 E C 1.974 178.534 176.600 -0.066 0.000 0.992 647 E CA 0.837 57.193 56.400 -0.073 0.000 0.804 647 E CB -0.447 29.227 29.700 -0.043 0.000 0.741 647 E HN 0.341 nan 8.360 nan 0.000 0.458 648 c N 0.481 119.046 118.600 -0.059 0.000 2.446 648 c HA -0.074 4.496 4.570 0.000 0.000 0.277 648 c C 2.680 176.716 174.090 -0.091 0.000 1.275 648 c CA 0.838 57.154 56.329 -0.021 0.000 1.727 648 c CB -0.931 41.580 42.510 0.001 0.000 2.010 648 c HN 0.406 nan 8.230 nan 0.000 0.486 649 M N 0.681 120.171 119.600 -0.182 0.000 2.149 649 M HA -0.102 4.378 4.480 0.000 0.000 0.261 649 M C 1.960 178.125 176.300 -0.225 0.000 1.064 649 M CA 1.734 56.896 55.300 -0.230 0.000 1.102 649 M CB -1.595 30.849 32.600 -0.260 0.000 1.369 649 M HN 0.508 nan 8.290 nan 0.000 0.408 650 E N 0.895 120.980 120.200 -0.192 0.000 2.051 650 E HA -0.131 4.219 4.350 0.000 0.000 0.192 650 E C 1.929 178.445 176.600 -0.140 0.000 0.991 650 E CA 2.022 58.318 56.400 -0.174 0.000 0.799 650 E CB -0.201 29.424 29.700 -0.127 0.000 0.748 650 E HN 0.533 nan 8.360 nan 0.000 0.449 651 S N -0.916 114.734 115.700 -0.084 0.000 2.462 651 S HA -0.151 4.319 4.470 0.000 0.000 0.243 651 S C 1.928 176.490 174.600 -0.063 0.000 1.003 651 S CA 1.241 59.419 58.200 -0.037 0.000 0.970 651 S CB -0.427 62.791 63.200 0.030 0.000 0.762 651 S HN 0.123 nan 8.310 nan 0.000 0.510 652 V N 1.829 121.646 119.914 -0.162 0.000 2.426 652 V HA 0.029 4.149 4.120 0.000 0.000 0.242 652 V C 2.833 178.766 176.094 -0.268 0.000 1.036 652 V CA 1.373 63.525 62.300 -0.247 0.000 1.044 652 V CB -0.612 31.017 31.823 -0.323 0.000 0.688 652 V HN 0.424 nan 8.190 nan 0.000 0.462 653 R N 1.837 122.100 120.500 -0.396 0.000 2.096 653 R HA -0.153 4.187 4.340 0.000 0.000 0.235 653 R C 1.819 178.040 176.300 -0.132 0.000 1.127 653 R CA 1.826 57.625 56.100 -0.502 0.000 0.968 653 R CB -0.491 29.476 30.300 -0.555 0.000 0.861 653 R HN 0.800 nan 8.270 nan 0.000 0.440 654 N N -0.752 117.891 118.700 -0.096 0.000 2.398 654 N HA 0.044 4.785 4.740 0.000 0.000 0.188 654 N C 0.837 176.342 175.510 -0.008 0.000 1.122 654 N CA 0.723 53.757 53.050 -0.026 0.000 0.866 654 N CB 0.824 39.294 38.487 -0.029 0.000 0.970 654 N HN 0.223 nan 8.380 nan 0.000 0.462 655 G N -1.132 107.657 108.800 -0.019 0.000 2.157 655 G HA2 -0.357 3.603 3.960 0.000 0.000 0.248 655 G HA3 -0.357 3.603 3.960 0.000 0.000 0.248 655 G C 0.640 175.537 174.900 -0.005 0.000 0.979 655 G CA 0.861 45.958 45.100 -0.005 0.000 0.650 655 G HN 0.686 nan 8.290 nan 0.000 0.529 656 T N -3.422 111.127 114.554 -0.008 0.000 3.241 656 T HA 0.401 4.751 4.350 0.000 0.000 0.191 656 T C 0.961 175.667 174.700 0.009 0.000 0.706 656 T CA 0.695 62.792 62.100 -0.004 0.000 2.251 656 T CB -0.015 68.847 68.868 -0.009 0.000 2.592 656 T HN 1.518 nan 8.240 nan 0.000 0.351 657 Y N 2.028 122.186 120.300 -0.237 0.000 2.971 657 Y HA -0.150 4.400 4.550 0.000 0.000 0.174 657 Y C -0.581 175.062 175.900 -0.428 0.000 1.576 657 Y CA 0.316 58.118 58.100 -0.496 0.000 0.872 657 Y CB -1.535 36.689 38.460 -0.394 0.000 1.396 657 Y HN 0.630 nan 8.280 nan 0.000 0.377 658 D N 4.514 124.699 120.400 -0.359 0.000 2.557 658 D HA 0.243 4.883 4.640 0.000 0.000 0.236 658 D C -0.922 175.461 176.300 0.139 0.000 1.154 658 D CA 0.159 54.111 54.000 -0.081 0.000 0.985 658 D CB -0.538 40.271 40.800 0.015 0.000 1.010 658 D HN 0.492 nan 8.370 nan 0.000 0.516 659 Y N 1.166 121.319 120.300 -0.246 0.000 2.446 659 Y HA 0.399 4.949 4.550 0.000 0.000 0.345 659 Y C -1.692 174.173 175.900 -0.058 0.000 0.984 659 Y CA -2.669 55.306 58.100 -0.208 0.000 1.058 659 Y CB 1.594 39.830 38.460 -0.374 0.000 1.220 659 Y HN 0.104 nan 8.280 nan 0.000 0.455 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.162 63.100 0.104 0.000 0.800 660 P CB 0.000 31.743 31.700 0.071 0.000 0.726