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_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 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 3.959 3.960 -0.002 0.000 0.244 501 G C 0.000 174.881 174.900 -0.032 0.000 0.946 501 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 502 L N 0.724 121.927 121.223 -0.032 0.000 2.156 502 L HA 0.356 4.695 4.340 -0.002 0.000 0.208 502 L C 1.775 178.411 176.870 -0.390 0.000 1.095 502 L CA 1.688 56.407 54.840 -0.202 0.000 0.770 502 L CB -0.382 41.543 42.059 -0.224 0.000 0.914 502 L HN 0.550 nan 8.230 nan 0.000 0.439 503 F N -1.135 118.805 119.950 -0.016 0.000 2.664 503 F HA 0.374 4.900 4.527 -0.001 0.000 0.303 503 F C 1.837 177.645 175.800 0.012 0.000 1.092 503 F CA 0.396 58.395 58.000 -0.001 0.000 1.305 503 F CB -0.043 38.951 39.000 -0.010 0.000 1.054 503 F HN 0.107 nan 8.300 nan 0.000 0.565 504 G N 0.426 109.276 108.800 0.084 0.000 2.257 504 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.267 504 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.267 504 G C 1.365 176.217 174.900 -0.080 0.000 0.984 504 G CA 0.604 45.744 45.100 0.067 0.000 0.626 504 G HN 0.555 nan 8.290 nan 0.000 0.540 505 A N 0.543 123.244 122.820 -0.198 0.000 1.833 505 A HA 0.536 4.855 4.320 -0.002 0.000 0.215 505 A C 1.385 178.638 177.584 -0.552 0.000 1.275 505 A CA 1.095 52.728 52.037 -0.673 0.000 0.602 505 A CB -0.396 18.340 19.000 -0.439 0.000 0.929 505 A HN 0.891 nan 8.150 nan 0.000 0.462 506 I N -0.370 120.008 120.570 -0.321 0.000 2.775 506 I HA 0.148 4.317 4.170 -0.002 0.000 0.290 506 I C 1.426 177.426 176.117 -0.194 0.000 1.203 506 I CA 0.717 61.868 61.300 -0.248 0.000 1.433 506 I CB 0.357 38.261 38.000 -0.159 0.000 1.354 506 I HN 0.727 nan 8.210 nan 0.000 0.579 507 A N 4.039 126.751 122.820 -0.181 0.000 2.799 507 A HA -0.195 4.124 4.320 -0.002 0.000 0.274 507 A C 0.948 178.460 177.584 -0.121 0.000 1.393 507 A CA 1.300 53.262 52.037 -0.126 0.000 0.909 507 A CB -2.169 16.777 19.000 -0.088 0.000 1.012 507 A HN 1.077 nan 8.150 nan 0.000 0.653 508 G N -1.327 107.362 108.800 -0.186 0.000 3.387 508 G HA2 0.490 4.449 3.960 -0.002 0.000 0.194 508 G HA3 0.490 4.449 3.960 -0.002 0.000 0.194 508 G C 0.593 175.417 174.900 -0.126 0.000 1.417 508 G CA 0.140 45.155 45.100 -0.141 0.000 0.777 508 G HN 1.163 nan 8.290 nan 0.000 0.721 509 F N 0.318 120.198 119.950 -0.117 0.000 2.773 509 F HA 0.465 4.990 4.527 -0.002 0.000 0.299 509 F C 0.354 176.058 175.800 -0.159 0.000 1.204 509 F CA -0.261 57.654 58.000 -0.143 0.000 1.454 509 F CB -0.315 38.572 39.000 -0.188 0.000 1.117 509 F HN -0.100 nan 8.300 nan 0.000 0.590 510 I N 0.946 121.281 120.570 -0.392 0.000 2.871 510 I HA 0.121 4.290 4.170 -0.002 0.000 0.284 510 I C 0.748 176.731 176.117 -0.224 0.000 1.390 510 I CA -0.372 60.738 61.300 -0.316 0.000 0.958 510 I CB 0.633 38.326 38.000 -0.512 0.000 1.618 510 I HN 0.069 nan 8.210 nan 0.000 0.595 511 E N 2.709 122.840 120.200 -0.116 0.000 2.217 511 E HA -0.224 4.125 4.350 -0.002 0.000 0.219 511 E C 1.152 177.701 176.600 -0.085 0.000 1.070 511 E CA 1.687 58.040 56.400 -0.078 0.000 0.889 511 E CB 0.093 29.776 29.700 -0.027 0.000 0.768 511 E HN 0.743 nan 8.360 nan 0.000 0.465 512 G N -1.162 107.585 108.800 -0.087 0.000 2.866 512 G HA2 0.550 4.509 3.960 -0.002 0.000 0.289 512 G HA3 0.550 4.509 3.960 -0.002 0.000 0.289 512 G C -0.715 174.094 174.900 -0.151 0.000 1.396 512 G CA -0.331 44.720 45.100 -0.082 0.000 0.848 512 G HN 0.237 nan 8.290 nan 0.000 0.515 513 G N -1.731 107.002 108.800 -0.112 0.000 2.511 513 G HA2 0.514 4.473 3.960 -0.002 0.000 0.316 513 G HA3 0.514 4.473 3.960 -0.002 0.000 0.316 513 G C -1.182 173.740 174.900 0.036 0.000 1.210 513 G CA -0.629 44.371 45.100 -0.167 0.000 0.969 513 G HN 0.382 nan 8.290 nan 0.000 0.492 514 W N 1.371 122.682 121.300 0.017 0.000 2.278 514 W HA 0.331 4.990 4.660 -0.001 0.000 0.317 514 W C 1.279 177.717 176.519 -0.135 0.000 1.030 514 W CA -1.030 56.305 57.345 -0.017 0.000 1.334 514 W CB 0.349 29.836 29.460 0.046 0.000 1.215 514 W HN 0.690 nan 8.180 nan 0.000 0.405 515 T N -1.487 113.124 114.554 0.095 0.000 3.051 515 T HA -0.089 4.260 4.350 -0.002 0.000 0.269 515 T C 1.885 176.510 174.700 -0.125 0.000 1.127 515 T CA 1.374 63.471 62.100 -0.003 0.000 1.107 515 T CB 0.041 68.916 68.868 0.012 0.000 0.898 515 T HN 0.421 nan 8.240 nan 0.000 0.517 516 G N 0.674 109.275 108.800 -0.332 0.000 2.484 516 G HA2 0.187 4.146 3.960 -0.002 0.000 0.218 516 G HA3 0.187 4.146 3.960 -0.002 0.000 0.218 516 G C 0.614 175.076 174.900 -0.730 0.000 1.130 516 G CA -0.233 44.430 45.100 -0.729 0.000 0.784 516 G HN 0.456 nan 8.290 nan 0.000 0.543 517 M N 0.863 120.187 119.600 -0.460 0.000 2.211 517 M HA 0.384 4.863 4.480 -0.002 0.000 0.356 517 M C 0.558 176.820 176.300 -0.064 0.000 1.216 517 M CA 0.148 55.370 55.300 -0.132 0.000 1.134 517 M CB 1.337 34.011 32.600 0.123 0.000 1.564 517 M HN 0.284 nan 8.290 nan 0.000 0.463 518 I N -1.816 118.733 120.570 -0.036 0.000 3.809 518 I HA 0.267 4.436 4.170 -0.002 0.000 0.325 518 I C -0.445 175.642 176.117 -0.049 0.000 1.447 518 I CA -0.251 61.023 61.300 -0.044 0.000 1.027 518 I CB 0.425 38.400 38.000 -0.042 0.000 1.567 518 I HN 0.462 nan 8.210 nan 0.000 0.616 519 D N 1.649 122.027 120.400 -0.036 0.000 2.441 519 D HA 0.419 5.058 4.640 -0.002 0.000 0.210 519 D C 0.963 177.195 176.300 -0.113 0.000 1.102 519 D CA 0.692 54.662 54.000 -0.050 0.000 0.840 519 D CB 2.019 42.821 40.800 0.005 0.000 0.990 519 D HN 0.580 nan 8.370 nan 0.000 0.505 520 G N -0.562 108.153 108.800 -0.142 0.000 2.341 520 G HA2 0.102 4.061 3.960 -0.002 0.000 0.299 520 G HA3 0.102 4.061 3.960 -0.002 0.000 0.299 520 G C -0.940 173.819 174.900 -0.236 0.000 1.274 520 G CA -0.645 44.286 45.100 -0.281 0.000 0.853 520 G HN -0.090 nan 8.290 nan 0.000 0.493 521 W N -0.289 120.756 121.300 -0.424 0.000 2.704 521 W HA 0.337 4.996 4.660 -0.001 0.000 0.266 521 W C 0.145 176.346 176.519 -0.531 0.000 1.266 521 W CA 0.253 57.221 57.345 -0.628 0.000 1.377 521 W CB -0.284 28.535 29.460 -1.069 0.000 1.082 521 W HN 0.343 nan 8.180 nan 0.000 0.608 522 Y N -0.439 119.934 120.300 0.123 0.000 2.462 522 Y HA 0.719 5.268 4.550 -0.002 0.000 0.346 522 Y C 0.728 176.607 175.900 -0.034 0.000 0.976 522 Y CA -0.781 57.311 58.100 -0.014 0.000 1.044 522 Y CB 1.772 40.205 38.460 -0.046 0.000 1.230 522 Y HN -0.160 nan 8.280 nan 0.000 0.455 523 G N 0.640 109.469 108.800 0.050 0.000 2.494 523 G HA2 0.545 4.504 3.960 -0.002 0.000 0.308 523 G HA3 0.545 4.504 3.960 -0.002 0.000 0.308 523 G C -2.286 172.602 174.900 -0.020 0.000 1.263 523 G CA -0.756 44.346 45.100 0.002 0.000 0.840 523 G HN 0.433 nan 8.290 nan 0.000 0.479 524 Y N -1.214 119.402 120.300 0.527 0.000 2.705 524 Y HA 0.839 5.388 4.550 -0.002 0.000 0.332 524 Y C -0.289 175.810 175.900 0.332 0.000 1.157 524 Y CA -1.126 57.295 58.100 0.535 0.000 1.091 524 Y CB 1.936 40.579 38.460 0.304 0.000 1.301 524 Y HN 0.690 nan 8.280 nan 0.000 0.488 525 H N 0.878 120.113 119.070 0.276 0.000 2.954 525 H HA 0.330 4.885 4.556 -0.002 0.000 0.361 525 H C -1.711 173.704 175.328 0.145 0.000 1.122 525 H CA -0.776 55.221 56.048 -0.086 0.000 1.217 525 H CB 1.524 30.874 29.762 -0.687 0.000 1.776 525 H HN 0.885 nan 8.280 nan 0.000 0.533 526 H N 2.172 121.331 119.070 0.148 0.000 2.622 526 H HA 0.236 4.791 4.556 -0.002 0.000 0.363 526 H C -0.558 174.855 175.328 0.143 0.000 1.151 526 H CA -0.938 55.197 56.048 0.145 0.000 1.184 526 H CB 1.703 31.479 29.762 0.024 0.000 1.643 526 H HN 0.607 nan 8.280 nan 0.000 0.531 527 Q N 2.388 122.246 119.800 0.096 0.000 2.302 527 Q HA 0.186 4.525 4.340 -0.002 0.000 0.332 527 Q C -0.866 175.135 176.000 0.000 0.000 0.913 527 Q CA -0.616 55.192 55.803 0.008 0.000 1.098 527 Q CB 0.153 28.916 28.738 0.042 0.000 1.236 527 Q HN 0.481 nan 8.270 nan 0.000 0.436 528 N N 0.550 119.237 118.700 -0.022 0.000 2.327 528 N HA 0.005 4.744 4.740 -0.002 0.000 0.257 528 N C 0.500 175.996 175.510 -0.022 0.000 1.281 528 N CA 0.133 53.179 53.050 -0.006 0.000 0.942 528 N CB 0.565 39.066 38.487 0.025 0.000 1.199 528 N HN 0.328 nan 8.380 nan 0.000 0.532 529 E N 0.223 120.418 120.200 -0.008 0.000 2.216 529 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 529 E C 1.000 177.592 176.600 -0.013 0.000 0.988 529 E CA 0.621 57.016 56.400 -0.009 0.000 0.834 529 E CB 0.042 29.742 29.700 0.001 0.000 0.772 529 E HN 0.475 nan 8.360 nan 0.000 0.479 530 Q N 0.234 120.029 119.800 -0.008 0.000 2.472 530 Q HA 0.095 4.434 4.340 -0.002 0.000 0.208 530 Q C 0.664 176.652 176.000 -0.021 0.000 0.958 530 Q CA 0.434 56.235 55.803 -0.003 0.000 0.932 530 Q CB 0.586 29.334 28.738 0.016 0.000 1.007 530 Q HN 0.210 nan 8.270 nan 0.000 0.508 531 G N -0.388 108.377 108.800 -0.059 0.000 2.353 531 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.615 531 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.615 531 G C -0.863 173.863 174.900 -0.289 0.000 1.280 531 G CA -0.591 44.439 45.100 -0.116 0.000 1.000 531 G HN 0.084 nan 8.290 nan 0.000 0.516 532 S N -1.394 114.091 115.700 -0.360 0.000 2.801 532 S HA 1.037 5.506 4.470 -0.002 0.000 0.312 532 S C 0.392 174.589 174.600 -0.671 0.000 1.112 532 S CA 0.363 58.160 58.200 -0.672 0.000 0.943 532 S CB 1.609 64.640 63.200 -0.282 0.000 1.269 532 S HN 2.513 nan 8.310 nan 0.000 0.558 533 G N -0.177 108.120 108.800 -0.838 0.000 2.352 533 G HA2 0.354 4.313 3.960 -0.002 0.000 0.303 533 G HA3 0.354 4.313 3.960 -0.002 0.000 0.303 533 G C -2.173 172.436 174.900 -0.485 0.000 1.593 533 G CA -0.972 43.877 45.100 -0.420 0.000 0.963 533 G HN 0.403 nan 8.290 nan 0.000 0.685 534 Y N -0.001 120.151 120.300 -0.247 0.000 2.335 534 Y HA 0.724 5.273 4.550 -0.002 0.000 0.323 534 Y C 0.816 176.732 175.900 0.027 0.000 1.224 534 Y CA 0.411 58.435 58.100 -0.128 0.000 1.241 534 Y CB 2.232 40.647 38.460 -0.077 0.000 1.235 534 Y HN 1.090 nan 8.280 nan 0.000 0.492 535 A N 1.145 124.142 122.820 0.294 0.000 2.465 535 A HA 0.769 5.088 4.320 -0.002 0.000 0.292 535 A C -1.240 176.540 177.584 0.327 0.000 1.041 535 A CA -0.562 51.618 52.037 0.238 0.000 0.718 535 A CB 0.456 19.541 19.000 0.142 0.000 1.266 535 A HN 0.880 nan 8.150 nan 0.000 0.403 536 A N 1.489 124.443 122.820 0.222 0.000 2.316 536 A HA 0.576 4.895 4.320 -0.002 0.000 0.284 536 A C -0.071 177.642 177.584 0.215 0.000 1.115 536 A CA -0.242 51.908 52.037 0.188 0.000 0.812 536 A CB 0.345 19.392 19.000 0.078 0.000 1.064 536 A HN 0.762 nan 8.150 nan 0.000 0.489 537 D N 2.185 122.712 120.400 0.211 0.000 2.441 537 D HA 0.075 4.714 4.640 -0.002 0.000 0.221 537 D C 0.626 177.019 176.300 0.156 0.000 1.156 537 D CA -0.304 53.849 54.000 0.255 0.000 0.896 537 D CB 0.691 41.638 40.800 0.244 0.000 1.028 537 D HN 0.471 nan 8.370 nan 0.000 0.509 538 Q N 3.014 122.882 119.800 0.114 0.000 2.112 538 Q HA -0.226 4.113 4.340 -0.002 0.000 0.206 538 Q C 1.632 177.679 176.000 0.078 0.000 0.987 538 Q CA 1.329 57.170 55.803 0.064 0.000 0.858 538 Q CB -0.228 28.536 28.738 0.044 0.000 0.905 538 Q HN 0.416 nan 8.270 nan 0.000 0.420 539 K N 1.223 121.682 120.400 0.098 0.000 2.000 539 K HA -0.177 4.142 4.320 -0.002 0.000 0.218 539 K C 2.189 178.861 176.600 0.121 0.000 1.053 539 K CA 2.365 58.710 56.287 0.096 0.000 0.946 539 K CB -0.626 31.932 32.500 0.096 0.000 0.723 539 K HN 0.284 nan 8.250 nan 0.000 0.446 540 S N -1.426 114.369 115.700 0.158 0.000 2.402 540 S HA -0.097 4.372 4.470 -0.002 0.000 0.229 540 S C 2.060 176.880 174.600 0.367 0.000 1.021 540 S CA 1.536 59.866 58.200 0.217 0.000 0.974 540 S CB -0.743 62.563 63.200 0.176 0.000 0.800 540 S HN 0.381 nan 8.310 nan 0.000 0.484 541 T N 1.609 116.326 114.554 0.273 0.000 2.857 541 T HA -0.032 4.317 4.350 -0.002 0.000 0.266 541 T C 1.938 176.673 174.700 0.059 0.000 1.048 541 T CA 1.544 63.699 62.100 0.091 0.000 1.139 541 T CB -0.394 68.402 68.868 -0.121 0.000 0.874 541 T HN 0.392 nan 8.240 nan 0.000 0.455 542 Q N 1.664 121.498 119.800 0.058 0.000 2.046 542 Q HA -0.044 4.295 4.340 -0.002 0.000 0.200 542 Q C 2.186 178.254 176.000 0.113 0.000 0.975 542 Q CA 1.469 57.297 55.803 0.043 0.000 0.836 542 Q CB -0.489 28.269 28.738 0.034 0.000 0.896 542 Q HN 0.374 nan 8.270 nan 0.000 0.428 543 N N 0.096 118.886 118.700 0.151 0.000 2.104 543 N HA -0.170 4.569 4.740 -0.002 0.000 0.190 543 N C 1.533 177.215 175.510 0.286 0.000 1.024 543 N CA 1.572 54.733 53.050 0.184 0.000 0.853 543 N CB -0.547 38.042 38.487 0.170 0.000 1.008 543 N HN 0.381 nan 8.380 nan 0.000 0.424 544 A N 1.260 124.296 122.820 0.359 0.000 1.940 544 A HA -0.076 4.243 4.320 -0.002 0.000 0.219 544 A C 2.339 180.273 177.584 0.583 0.000 1.176 544 A CA 0.922 53.279 52.037 0.532 0.000 0.631 544 A CB -0.571 18.826 19.000 0.662 0.000 0.814 544 A HN 0.224 nan 8.150 nan 0.000 0.446 545 I N -0.163 120.637 120.570 0.384 0.000 2.286 545 I HA -0.206 3.963 4.170 -0.002 0.000 0.245 545 I C 1.988 178.223 176.117 0.196 0.000 1.104 545 I CA 0.969 62.419 61.300 0.251 0.000 1.397 545 I CB -0.457 37.533 38.000 -0.016 0.000 1.072 545 I HN 0.303 nan 8.210 nan 0.000 0.417 546 N N 1.276 120.071 118.700 0.157 0.000 2.166 546 N HA -0.119 4.620 4.740 -0.002 0.000 0.186 546 N C 1.879 177.459 175.510 0.117 0.000 1.019 546 N CA 1.639 54.757 53.050 0.113 0.000 0.856 546 N CB -0.697 37.845 38.487 0.091 0.000 0.993 546 N HN 0.408 nan 8.380 nan 0.000 0.426 547 G N 1.896 110.794 108.800 0.164 0.000 2.414 547 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.215 547 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.215 547 G C 1.452 176.386 174.900 0.055 0.000 1.188 547 G CA 0.242 45.393 45.100 0.086 0.000 0.783 547 G HN 0.147 nan 8.290 nan 0.000 0.537 548 I N 1.632 122.300 120.570 0.163 0.000 2.361 548 I HA -0.103 4.066 4.170 -0.002 0.000 0.251 548 I C 2.790 178.976 176.117 0.114 0.000 1.133 548 I CA 1.321 62.704 61.300 0.138 0.000 1.413 548 I CB -1.474 36.687 38.000 0.269 0.000 1.073 548 I HN 0.104 nan 8.210 nan 0.000 0.424 549 T N 0.640 115.270 114.554 0.127 0.000 2.821 549 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 549 T C 1.754 176.484 174.700 0.050 0.000 1.046 549 T CA 1.554 63.706 62.100 0.087 0.000 1.139 549 T CB -0.297 68.618 68.868 0.078 0.000 0.871 549 T HN 0.279 nan 8.240 nan 0.000 0.454 550 N N 0.958 119.682 118.700 0.039 0.000 2.188 550 N HA -0.040 4.699 4.740 -0.002 0.000 0.184 550 N C 1.769 177.280 175.510 0.001 0.000 1.018 550 N CA 1.012 54.071 53.050 0.016 0.000 0.858 550 N CB -0.059 38.432 38.487 0.007 0.000 0.989 550 N HN 0.319 nan 8.380 nan 0.000 0.426 551 K N -0.060 120.335 120.400 -0.008 0.000 2.026 551 K HA -0.073 4.246 4.320 -0.002 0.000 0.208 551 K C 1.607 178.205 176.600 -0.003 0.000 1.048 551 K CA 1.264 57.537 56.287 -0.023 0.000 0.929 551 K CB -0.150 32.322 32.500 -0.047 0.000 0.713 551 K HN 0.008 nan 8.250 nan 0.000 0.439 552 V N 2.336 122.259 119.914 0.014 0.000 2.407 552 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 552 V C 1.890 177.990 176.094 0.011 0.000 1.055 552 V CA 1.834 64.145 62.300 0.018 0.000 1.049 552 V CB -0.613 31.230 31.823 0.035 0.000 0.662 552 V HN 0.412 nan 8.190 nan 0.000 0.455 553 N N 0.005 118.712 118.700 0.012 0.000 2.331 553 N HA -0.083 4.656 4.740 -0.002 0.000 0.180 553 N C 2.055 177.567 175.510 0.002 0.000 1.019 553 N CA 1.436 54.489 53.050 0.007 0.000 0.881 553 N CB -0.177 38.316 38.487 0.009 0.000 0.972 553 N HN 0.395 nan 8.380 nan 0.000 0.435 554 S N 0.305 116.006 115.700 0.002 0.000 2.371 554 S HA -0.007 4.462 4.470 -0.002 0.000 0.224 554 S C 2.236 176.839 174.600 0.004 0.000 1.029 554 S CA 0.450 58.651 58.200 0.002 0.000 0.978 554 S CB -0.116 63.083 63.200 -0.002 0.000 0.833 554 S HN 0.057 nan 8.310 nan 0.000 0.466 555 V N 2.199 122.115 119.914 0.004 0.000 2.343 555 V HA -0.150 3.969 4.120 -0.002 0.000 0.247 555 V C 2.037 178.131 176.094 0.001 0.000 1.051 555 V CA 1.472 63.776 62.300 0.008 0.000 1.036 555 V CB -0.608 31.219 31.823 0.006 0.000 0.654 555 V HN 0.450 nan 8.190 nan 0.000 0.451 556 I N -0.318 120.248 120.570 -0.007 0.000 2.202 556 I HA -0.222 3.947 4.170 -0.002 0.000 0.242 556 I C 2.530 178.630 176.117 -0.029 0.000 1.091 556 I CA 1.582 62.869 61.300 -0.021 0.000 1.368 556 I CB -0.359 37.629 38.000 -0.019 0.000 1.058 556 I HN 0.343 nan 8.210 nan 0.000 0.410 557 E N 0.737 120.927 120.200 -0.017 0.000 2.110 557 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 557 E C 2.022 178.615 176.600 -0.013 0.000 0.988 557 E CA 0.881 57.272 56.400 -0.016 0.000 0.804 557 E CB 0.115 29.812 29.700 -0.005 0.000 0.745 557 E HN 0.206 nan 8.360 nan 0.000 0.458 558 K N -0.109 120.292 120.400 0.001 0.000 2.280 558 K HA -0.044 4.275 4.320 -0.002 0.000 0.202 558 K C 0.709 177.307 176.600 -0.002 0.000 1.047 558 K CA 0.668 56.968 56.287 0.021 0.000 0.942 558 K CB 0.108 32.638 32.500 0.050 0.000 0.739 558 K HN 0.161 nan 8.250 nan 0.000 0.457 559 M N 2.621 122.190 119.600 -0.052 0.000 3.590 559 M HA 0.055 4.534 4.480 -0.002 0.000 0.214 559 M C -0.241 175.962 176.300 -0.162 0.000 1.306 559 M CA -0.606 54.604 55.300 -0.150 0.000 1.479 559 M CB -1.405 31.099 32.600 -0.160 0.000 1.083 559 M HN 0.177 nan 8.290 nan 0.000 0.617 560 N N -0.135 118.491 118.700 -0.124 0.000 2.207 560 N HA -0.016 4.723 4.740 -0.002 0.000 0.220 560 N C 0.218 175.609 175.510 -0.198 0.000 1.303 560 N CA -0.574 52.406 53.050 -0.116 0.000 0.875 560 N CB 0.833 39.291 38.487 -0.049 0.000 1.094 560 N HN 0.253 nan 8.380 nan 0.000 0.435 561 I N -0.052 120.374 120.570 -0.241 0.000 2.815 561 I HA -0.155 4.014 4.170 -0.002 0.000 0.291 561 I C 0.324 176.129 176.117 -0.520 0.000 1.209 561 I CA 0.433 61.483 61.300 -0.416 0.000 1.431 561 I CB 0.318 37.965 38.000 -0.589 0.000 1.351 561 I HN 0.618 nan 8.210 nan 0.000 0.585 562 Q N 6.612 126.143 119.800 -0.449 0.000 2.377 562 Q HA 0.362 4.701 4.340 -0.002 0.000 0.249 562 Q C -1.336 174.457 176.000 -0.345 0.000 1.005 562 Q CA -0.102 55.508 55.803 -0.321 0.000 0.912 562 Q CB 0.317 28.918 28.738 -0.228 0.000 1.223 562 Q HN 0.513 nan 8.270 nan 0.000 0.459 563 F N 0.981 120.894 119.950 -0.061 0.000 2.368 563 F HA 0.253 4.779 4.527 -0.002 0.000 0.308 563 F C 1.134 176.916 175.800 -0.030 0.000 1.198 563 F CA -0.600 57.376 58.000 -0.040 0.000 1.130 563 F CB 0.563 39.544 39.000 -0.033 0.000 1.300 563 F HN 0.322 nan 8.300 nan 0.000 0.537 564 T N 1.932 116.609 114.554 0.205 0.000 2.718 564 T HA 0.271 4.620 4.350 -0.002 0.000 0.265 564 T C -0.174 174.576 174.700 0.084 0.000 1.014 564 T CA 0.340 62.502 62.100 0.103 0.000 1.172 564 T CB -0.548 68.371 68.868 0.085 0.000 1.007 564 T HN 0.663 nan 8.240 nan 0.000 0.500 565 A N 4.245 127.100 122.820 0.057 0.000 2.357 565 A HA 0.695 5.014 4.320 -0.002 0.000 0.295 565 A C -0.486 177.127 177.584 0.048 0.000 1.121 565 A CA -0.604 51.467 52.037 0.057 0.000 0.742 565 A CB 1.288 20.322 19.000 0.055 0.000 1.181 565 A HN 0.651 nan 8.150 nan 0.000 0.454 566 V N 1.196 121.138 119.914 0.048 0.000 3.126 566 V HA 0.816 4.935 4.120 -0.002 0.000 0.314 566 V C 1.031 177.151 176.094 0.044 0.000 1.138 566 V CA -0.135 62.188 62.300 0.037 0.000 1.034 566 V CB 2.331 34.167 31.823 0.022 0.000 1.075 566 V HN 1.156 nan 8.190 nan 0.000 0.442 567 G N 0.954 109.775 108.800 0.036 0.000 2.537 567 G HA2 0.597 4.556 3.960 -0.002 0.000 0.273 567 G HA3 0.597 4.556 3.960 -0.002 0.000 0.273 567 G C -0.846 174.053 174.900 -0.001 0.000 1.189 567 G CA -0.463 44.664 45.100 0.044 0.000 0.881 567 G HN 0.669 nan 8.290 nan 0.000 0.535 568 K N 0.280 120.664 120.400 -0.025 0.000 2.385 568 K HA 0.411 4.730 4.320 -0.002 0.000 0.248 568 K C -0.769 175.599 176.600 -0.387 0.000 0.955 568 K CA -0.743 55.413 56.287 -0.218 0.000 0.816 568 K CB 2.831 35.151 32.500 -0.299 0.000 1.250 568 K HN 0.490 nan 8.250 nan 0.000 0.434 569 E N 1.185 121.100 120.200 -0.475 0.000 2.248 569 E HA 0.421 4.770 4.350 -0.002 0.000 0.272 569 E C -1.072 175.083 176.600 -0.741 0.000 1.008 569 E CA -0.577 55.588 56.400 -0.390 0.000 0.856 569 E CB 0.975 30.569 29.700 -0.177 0.000 1.120 569 E HN 0.260 nan 8.360 nan 0.000 0.397 570 F N 1.489 121.444 119.950 0.009 0.000 2.569 570 F HA 0.173 4.699 4.527 -0.001 0.000 0.312 570 F C 0.433 176.236 175.800 0.006 0.000 1.109 570 F CA -1.276 56.729 58.000 0.007 0.000 0.919 570 F CB 1.179 40.183 39.000 0.007 0.000 1.211 570 F HN 0.375 nan 8.300 nan 0.000 0.446 571 N N 1.874 120.670 118.700 0.160 0.000 2.317 571 N HA 0.078 4.817 4.740 -0.002 0.000 0.245 571 N C 0.745 176.313 175.510 0.098 0.000 1.294 571 N CA -0.458 52.648 53.050 0.095 0.000 0.924 571 N CB 0.415 38.939 38.487 0.061 0.000 1.186 571 N HN 0.747 nan 8.380 nan 0.000 0.495 572 K N -0.611 119.825 120.400 0.061 0.000 2.280 572 K HA -0.064 4.255 4.320 -0.002 0.000 0.202 572 K C 0.795 177.418 176.600 0.038 0.000 1.047 572 K CA 1.216 57.530 56.287 0.046 0.000 0.942 572 K CB -0.370 32.148 32.500 0.031 0.000 0.739 572 K HN 0.499 nan 8.250 nan 0.000 0.457 573 L N 1.306 122.554 121.223 0.042 0.000 2.791 573 L HA 0.182 4.521 4.340 -0.002 0.000 0.239 573 L C 0.216 177.108 176.870 0.037 0.000 1.203 573 L CA 0.054 54.912 54.840 0.031 0.000 1.002 573 L CB 0.182 42.257 42.059 0.027 0.000 1.295 573 L HN 0.183 nan 8.230 nan 0.000 0.504 574 E N -0.582 119.651 120.200 0.055 0.000 3.157 574 E HA 0.020 4.369 4.350 -0.002 0.000 0.203 574 E C 0.934 177.516 176.600 -0.031 0.000 0.982 574 E CA -0.165 56.268 56.400 0.054 0.000 1.217 574 E CB 0.787 30.594 29.700 0.179 0.000 1.123 574 E HN 0.026 nan 8.360 nan 0.000 0.457 575 K N 1.277 121.654 120.400 -0.039 0.000 2.097 575 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 575 K C 1.781 178.297 176.600 -0.139 0.000 1.049 575 K CA 1.409 57.647 56.287 -0.082 0.000 0.933 575 K CB 0.159 32.633 32.500 -0.044 0.000 0.717 575 K HN 0.053 nan 8.250 nan 0.000 0.442 576 R N -0.493 119.942 120.500 -0.109 0.000 2.075 576 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 576 R C 2.458 178.650 176.300 -0.180 0.000 1.126 576 R CA 1.803 57.834 56.100 -0.116 0.000 0.963 576 R CB -0.342 29.914 30.300 -0.072 0.000 0.858 576 R HN 0.295 nan 8.270 nan 0.000 0.435 577 M N 0.870 120.344 119.600 -0.210 0.000 2.117 577 M HA -0.204 4.275 4.480 -0.002 0.000 0.262 577 M C 2.190 178.076 176.300 -0.690 0.000 1.065 577 M CA 1.751 56.875 55.300 -0.294 0.000 1.114 577 M CB -0.050 32.463 32.600 -0.145 0.000 1.361 577 M HN 0.120 nan 8.290 nan 0.000 0.408 578 E N 0.097 119.700 120.200 -0.995 0.000 2.118 578 E HA -0.243 4.106 4.350 -0.002 0.000 0.195 578 E C 1.413 177.692 176.600 -0.535 0.000 0.992 578 E CA 1.518 57.152 56.400 -1.277 0.000 0.804 578 E CB -0.001 29.288 29.700 -0.685 0.000 0.741 578 E HN 0.571 nan 8.360 nan 0.000 0.458 579 N N 0.702 119.206 118.700 -0.327 0.000 2.270 579 N HA -0.104 4.635 4.740 -0.002 0.000 0.181 579 N C 1.866 177.279 175.510 -0.161 0.000 1.016 579 N CA 0.427 53.366 53.050 -0.185 0.000 0.870 579 N CB -0.213 38.196 38.487 -0.130 0.000 0.979 579 N HN 0.260 nan 8.380 nan 0.000 0.431 580 L N 0.891 122.003 121.223 -0.184 0.000 2.027 580 L HA -0.170 4.169 4.340 -0.002 0.000 0.206 580 L C 1.999 178.805 176.870 -0.107 0.000 1.074 580 L CA 1.385 56.148 54.840 -0.128 0.000 0.745 580 L CB -0.298 41.694 42.059 -0.110 0.000 0.898 580 L HN 0.110 nan 8.230 nan 0.000 0.433 581 N N 0.482 119.103 118.700 -0.130 0.000 2.104 581 N HA -0.291 4.448 4.740 -0.002 0.000 0.190 581 N C 1.604 177.109 175.510 -0.009 0.000 1.024 581 N CA 2.018 55.057 53.050 -0.018 0.000 0.853 581 N CB -0.203 38.326 38.487 0.069 0.000 1.008 581 N HN 0.329 nan 8.380 nan 0.000 0.424 582 N N 0.419 119.087 118.700 -0.052 0.000 2.084 582 N HA -0.175 4.564 4.740 -0.002 0.000 0.190 582 N C 1.561 177.047 175.510 -0.039 0.000 1.030 582 N CA 1.293 54.328 53.050 -0.026 0.000 0.849 582 N CB -0.173 38.288 38.487 -0.044 0.000 1.012 582 N HN 0.282 nan 8.380 nan 0.000 0.423 583 K N -0.258 120.099 120.400 -0.071 0.000 2.097 583 K HA -0.076 4.243 4.320 -0.002 0.000 0.206 583 K C 1.640 178.160 176.600 -0.133 0.000 1.049 583 K CA 1.118 57.350 56.287 -0.092 0.000 0.933 583 K CB -0.053 32.387 32.500 -0.100 0.000 0.717 583 K HN 0.045 nan 8.250 nan 0.000 0.442 584 V N 1.923 121.756 119.914 -0.135 0.000 2.270 584 V HA -0.248 3.871 4.120 -0.002 0.000 0.245 584 V C 1.782 177.777 176.094 -0.165 0.000 1.043 584 V CA 2.121 64.281 62.300 -0.233 0.000 1.014 584 V CB -0.484 31.270 31.823 -0.115 0.000 0.645 584 V HN 0.402 nan 8.190 nan 0.000 0.447 585 D N 0.181 120.592 120.400 0.018 0.000 2.104 585 D HA -0.179 4.460 4.640 -0.002 0.000 0.194 585 D C 1.895 178.254 176.300 0.099 0.000 0.994 585 D CA 1.609 55.684 54.000 0.125 0.000 0.830 585 D CB -0.412 40.460 40.800 0.121 0.000 0.959 585 D HN 0.415 nan 8.370 nan 0.000 0.452 586 D N 0.035 120.453 120.400 0.030 0.000 2.144 586 D HA -0.071 4.568 4.640 -0.002 0.000 0.200 586 D C 2.167 178.471 176.300 0.005 0.000 0.978 586 D CA 1.194 55.210 54.000 0.026 0.000 0.833 586 D CB -0.614 40.185 40.800 -0.001 0.000 0.961 586 D HN 0.272 nan 8.370 nan 0.000 0.470 587 G N -0.281 108.468 108.800 -0.085 0.000 2.418 587 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 587 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 587 G C 1.596 176.463 174.900 -0.055 0.000 1.158 587 G CA 0.136 45.149 45.100 -0.145 0.000 0.771 587 G HN 0.261 nan 8.290 nan 0.000 0.545 588 F N -0.241 119.732 119.950 0.039 0.000 2.113 588 F HA 0.001 4.527 4.527 -0.002 0.000 0.297 588 F C 2.496 178.388 175.800 0.154 0.000 1.103 588 F CA 0.317 58.365 58.000 0.081 0.000 1.248 588 F CB -0.142 38.962 39.000 0.174 0.000 0.999 588 F HN 0.116 nan 8.300 nan 0.000 0.475 589 L N 0.628 122.059 121.223 0.347 0.000 2.042 589 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 589 L C 1.810 178.810 176.870 0.216 0.000 1.076 589 L CA 1.907 56.914 54.840 0.277 0.000 0.749 589 L CB -0.962 41.208 42.059 0.184 0.000 0.893 589 L HN -0.010 nan 8.230 nan 0.000 0.432 590 D N -0.327 120.154 120.400 0.135 0.000 2.104 590 D HA -0.209 4.430 4.640 -0.002 0.000 0.194 590 D C 2.331 178.690 176.300 0.097 0.000 0.994 590 D CA 1.981 56.036 54.000 0.090 0.000 0.830 590 D CB -0.144 40.666 40.800 0.017 0.000 0.959 590 D HN 0.453 nan 8.370 nan 0.000 0.452 591 I N -0.650 119.945 120.570 0.042 0.000 2.202 591 I HA -0.217 3.952 4.170 -0.002 0.000 0.242 591 I C 2.307 178.416 176.117 -0.013 0.000 1.091 591 I CA 0.921 62.184 61.300 -0.061 0.000 1.368 591 I CB -0.247 37.633 38.000 -0.200 0.000 1.058 591 I HN 0.083 nan 8.210 nan 0.000 0.410 592 W N 0.822 122.210 121.300 0.147 0.000 2.388 592 W HA -0.172 4.488 4.660 -0.001 0.000 0.294 592 W C 2.742 179.322 176.519 0.103 0.000 1.212 592 W CA 1.078 58.489 57.345 0.109 0.000 1.271 592 W CB -0.497 29.008 29.460 0.075 0.000 1.126 592 W HN -0.001 nan 8.180 nan 0.000 0.535 593 T N -0.629 114.127 114.554 0.336 0.000 2.777 593 T HA -0.302 4.047 4.350 -0.002 0.000 0.266 593 T C 1.301 176.121 174.700 0.200 0.000 1.040 593 T CA 1.585 63.819 62.100 0.225 0.000 1.141 593 T CB -0.752 68.221 68.868 0.175 0.000 0.868 593 T HN 0.224 nan 8.240 nan 0.000 0.444 594 Y N 2.668 123.015 120.300 0.078 0.000 2.145 594 Y HA -0.185 4.364 4.550 -0.002 0.000 0.286 594 Y C 2.272 178.197 175.900 0.041 0.000 1.145 594 Y CA 1.379 59.502 58.100 0.038 0.000 1.148 594 Y CB -0.388 38.074 38.460 0.003 0.000 0.981 594 Y HN 0.086 nan 8.280 nan 0.000 0.507 595 N N 0.661 119.483 118.700 0.203 0.000 2.084 595 N HA -0.203 4.536 4.740 -0.002 0.000 0.190 595 N C 2.019 177.573 175.510 0.072 0.000 1.030 595 N CA 1.640 54.755 53.050 0.108 0.000 0.849 595 N CB -0.990 37.581 38.487 0.141 0.000 1.012 595 N HN 0.539 nan 8.380 nan 0.000 0.423 596 A N 1.421 124.333 122.820 0.154 0.000 1.851 596 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 596 A C 2.125 179.721 177.584 0.019 0.000 1.195 596 A CA 1.701 53.801 52.037 0.104 0.000 0.622 596 A CB -0.754 18.320 19.000 0.122 0.000 0.831 596 A HN 0.372 nan 8.150 nan 0.000 0.444 597 E N -0.622 119.572 120.200 -0.009 0.000 2.118 597 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 597 E C 1.968 178.505 176.600 -0.104 0.000 0.992 597 E CA 0.908 57.279 56.400 -0.049 0.000 0.804 597 E CB -0.168 29.504 29.700 -0.047 0.000 0.741 597 E HN 0.417 nan 8.360 nan 0.000 0.458 598 L N 0.488 121.594 121.223 -0.195 0.000 2.027 598 L HA -0.134 4.205 4.340 -0.002 0.000 0.206 598 L C 2.468 179.270 176.870 -0.113 0.000 1.074 598 L CA 1.031 55.738 54.840 -0.222 0.000 0.745 598 L CB -0.801 41.018 42.059 -0.400 0.000 0.898 598 L HN 0.257 nan 8.230 nan 0.000 0.433 599 L N -0.416 120.764 121.223 -0.072 0.000 2.012 599 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 599 L C 2.463 179.318 176.870 -0.025 0.000 1.073 599 L CA 1.673 56.496 54.840 -0.028 0.000 0.748 599 L CB -0.647 41.418 42.059 0.010 0.000 0.891 599 L HN -0.028 nan 8.230 nan 0.000 0.431 600 V N -0.574 119.326 119.914 -0.023 0.000 2.307 600 V HA -0.298 3.821 4.120 -0.002 0.000 0.245 600 V C 2.584 178.664 176.094 -0.024 0.000 1.045 600 V CA 1.933 64.223 62.300 -0.017 0.000 1.024 600 V CB -0.529 31.287 31.823 -0.011 0.000 0.651 600 V HN 0.432 nan 8.190 nan 0.000 0.449 601 L N -0.951 120.250 121.223 -0.036 0.000 2.012 601 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 601 L C 2.414 179.265 176.870 -0.032 0.000 1.073 601 L CA 1.349 56.167 54.840 -0.036 0.000 0.748 601 L CB -0.511 41.518 42.059 -0.051 0.000 0.891 601 L HN 0.297 nan 8.230 nan 0.000 0.431 602 L N -0.756 120.444 121.223 -0.038 0.000 2.056 602 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 602 L C 2.602 179.457 176.870 -0.024 0.000 1.078 602 L CA 1.544 56.366 54.840 -0.031 0.000 0.749 602 L CB -0.850 41.188 42.059 -0.035 0.000 0.901 602 L HN 0.177 nan 8.230 nan 0.000 0.433 603 E N -0.460 119.725 120.200 -0.024 0.000 2.152 603 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 603 E C 1.967 178.555 176.600 -0.020 0.000 0.983 603 E CA 0.514 56.899 56.400 -0.026 0.000 0.818 603 E CB -0.328 29.356 29.700 -0.025 0.000 0.758 603 E HN 0.448 nan 8.360 nan 0.000 0.467 604 N N 1.159 119.851 118.700 -0.013 0.000 2.120 604 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 604 N C 1.806 177.316 175.510 0.000 0.000 1.024 604 N CA 1.124 54.171 53.050 -0.005 0.000 0.852 604 N CB -0.276 38.209 38.487 -0.005 0.000 1.003 604 N HN 0.185 nan 8.380 nan 0.000 0.424 605 E N 1.219 121.418 120.200 -0.003 0.000 2.038 605 E HA -0.089 4.260 4.350 -0.002 0.000 0.195 605 E C 1.836 178.447 176.600 0.018 0.000 1.000 605 E CA 1.171 57.574 56.400 0.005 0.000 0.803 605 E CB 0.047 29.746 29.700 -0.002 0.000 0.750 605 E HN 0.119 nan 8.360 nan 0.000 0.448 606 R N -0.217 120.287 120.500 0.005 0.000 2.103 606 R HA -0.109 4.231 4.340 -0.002 0.000 0.242 606 R C 2.431 178.737 176.300 0.011 0.000 1.142 606 R CA 1.810 57.913 56.100 0.006 0.000 0.960 606 R CB -1.215 29.067 30.300 -0.031 0.000 0.858 606 R HN 0.307 nan 8.270 nan 0.000 0.439 607 T N 2.044 116.592 114.554 -0.010 0.000 2.737 607 T HA -0.021 4.328 4.350 -0.002 0.000 0.265 607 T C 2.095 176.795 174.700 0.001 0.000 1.038 607 T CA 0.879 62.964 62.100 -0.025 0.000 1.144 607 T CB -0.173 68.681 68.868 -0.024 0.000 0.866 607 T HN 0.125 nan 8.240 nan 0.000 0.434 608 L N 1.066 122.321 121.223 0.054 0.000 2.042 608 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 608 L C 2.465 179.395 176.870 0.100 0.000 1.076 608 L CA 1.279 56.175 54.840 0.095 0.000 0.749 608 L CB -0.630 41.459 42.059 0.052 0.000 0.893 608 L HN 0.212 nan 8.230 nan 0.000 0.432 609 D N -0.482 119.986 120.400 0.114 0.000 2.219 609 D HA -0.188 4.451 4.640 -0.002 0.000 0.205 609 D C 1.910 178.330 176.300 0.200 0.000 0.970 609 D CA 0.966 55.088 54.000 0.204 0.000 0.851 609 D CB -0.064 40.877 40.800 0.235 0.000 0.943 609 D HN 0.194 nan 8.370 nan 0.000 0.488 610 F N 2.197 122.091 119.950 -0.093 0.000 2.075 610 F HA -0.206 4.320 4.527 -0.002 0.000 0.297 610 F C 2.352 178.008 175.800 -0.240 0.000 1.113 610 F CA 1.518 59.389 58.000 -0.215 0.000 1.218 610 F CB -0.539 38.276 39.000 -0.308 0.000 0.984 610 F HN 0.032 nan 8.300 nan 0.000 0.472 611 H N -0.539 118.426 119.070 -0.175 0.000 2.321 611 H HA -0.161 4.394 4.556 -0.002 0.000 0.300 611 H C 2.046 177.196 175.328 -0.297 0.000 1.087 611 H CA 1.707 57.596 56.048 -0.265 0.000 1.319 611 H CB -0.900 28.771 29.762 -0.151 0.000 1.379 611 H HN 0.282 nan 8.280 nan 0.000 0.501 612 D N 0.345 120.723 120.400 -0.038 0.000 2.133 612 D HA -0.152 4.487 4.640 -0.002 0.000 0.195 612 D C 2.442 178.631 176.300 -0.185 0.000 0.997 612 D CA 1.571 55.538 54.000 -0.054 0.000 0.840 612 D CB -0.151 40.716 40.800 0.110 0.000 0.947 612 D HN 0.211 nan 8.370 nan 0.000 0.452 613 S N -0.576 114.885 115.700 -0.398 0.000 2.355 613 S HA -0.134 4.335 4.470 -0.002 0.000 0.222 613 S C 1.809 176.074 174.600 -0.559 0.000 1.031 613 S CA 1.230 58.941 58.200 -0.816 0.000 0.993 613 S CB -0.323 62.167 63.200 -1.183 0.000 0.859 613 S HN 0.262 nan 8.310 nan 0.000 0.453 614 N N 1.181 119.504 118.700 -0.628 0.000 2.104 614 N HA -0.076 4.663 4.740 -0.002 0.000 0.190 614 N C 1.840 176.960 175.510 -0.651 0.000 1.024 614 N CA 1.472 54.094 53.050 -0.714 0.000 0.853 614 N CB -0.813 37.018 38.487 -1.093 0.000 1.008 614 N HN 0.312 nan 8.380 nan 0.000 0.424 615 V N 1.614 121.166 119.914 -0.604 0.000 2.295 615 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 615 V C 2.463 178.460 176.094 -0.162 0.000 1.049 615 V CA 1.511 63.578 62.300 -0.388 0.000 1.024 615 V CB -0.468 31.168 31.823 -0.312 0.000 0.648 615 V HN 0.234 nan 8.190 nan 0.000 0.447 616 K N 1.232 121.554 120.400 -0.129 0.000 2.063 616 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 616 K C 1.795 178.458 176.600 0.104 0.000 1.048 616 K CA 1.892 58.220 56.287 0.069 0.000 0.928 616 K CB -0.511 32.037 32.500 0.079 0.000 0.713 616 K HN 0.449 nan 8.250 nan 0.000 0.442 617 N N 0.316 118.987 118.700 -0.048 0.000 2.270 617 N HA -0.110 4.629 4.740 -0.002 0.000 0.181 617 N C 1.510 177.021 175.510 0.000 0.000 1.016 617 N CA 0.973 54.006 53.050 -0.028 0.000 0.870 617 N CB -0.297 38.127 38.487 -0.106 0.000 0.979 617 N HN 0.176 nan 8.380 nan 0.000 0.431 618 L N 0.195 121.394 121.223 -0.039 0.000 2.056 618 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 618 L C 2.120 179.047 176.870 0.095 0.000 1.078 618 L CA 1.440 56.276 54.840 -0.007 0.000 0.749 618 L CB -1.007 40.993 42.059 -0.098 0.000 0.901 618 L HN 0.125 nan 8.230 nan 0.000 0.433 619 Y N 0.411 120.747 120.300 0.060 0.000 2.181 619 Y HA -0.214 4.335 4.550 -0.001 0.000 0.288 619 Y C 2.387 178.391 175.900 0.173 0.000 1.146 619 Y CA 2.062 60.276 58.100 0.191 0.000 1.164 619 Y CB -0.029 38.613 38.460 0.303 0.000 0.982 619 Y HN 0.275 nan 8.280 nan 0.000 0.515 620 E N 0.621 120.921 120.200 0.167 0.000 2.106 620 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 620 E C 2.109 178.683 176.600 -0.043 0.000 0.984 620 E CA 1.219 57.650 56.400 0.052 0.000 0.806 620 E CB -0.383 29.387 29.700 0.116 0.000 0.750 620 E HN 0.529 nan 8.360 nan 0.000 0.458 621 K N 1.121 121.508 120.400 -0.021 0.000 2.103 621 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 621 K C 2.021 178.561 176.600 -0.100 0.000 1.048 621 K CA 1.088 57.355 56.287 -0.033 0.000 0.930 621 K CB 0.153 32.655 32.500 0.004 0.000 0.716 621 K HN -0.059 nan 8.250 nan 0.000 0.444 622 V N 1.591 121.403 119.914 -0.170 0.000 2.346 622 V HA -0.189 3.930 4.120 -0.002 0.000 0.244 622 V C 2.462 178.231 176.094 -0.542 0.000 1.037 622 V CA 1.862 63.953 62.300 -0.349 0.000 1.029 622 V CB -0.483 31.102 31.823 -0.396 0.000 0.663 622 V HN 0.406 nan 8.190 nan 0.000 0.454 623 K N 1.058 121.137 120.400 -0.536 0.000 2.074 623 K HA -0.239 4.080 4.320 -0.002 0.000 0.209 623 K C 2.237 178.715 176.600 -0.205 0.000 1.048 623 K CA 2.148 58.216 56.287 -0.364 0.000 0.926 623 K CB -0.267 32.135 32.500 -0.163 0.000 0.713 623 K HN 0.615 nan 8.250 nan 0.000 0.444 624 S N -0.206 115.409 115.700 -0.141 0.000 2.481 624 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 624 S C 1.860 176.422 174.600 -0.062 0.000 0.996 624 S CA 0.495 58.654 58.200 -0.068 0.000 0.942 624 S CB 0.075 63.255 63.200 -0.032 0.000 0.768 624 S HN 0.387 nan 8.310 nan 0.000 0.520 625 Q N 0.726 120.452 119.800 -0.123 0.000 2.033 625 Q HA 0.182 4.521 4.340 -0.002 0.000 0.196 625 Q C 2.196 178.171 176.000 -0.041 0.000 0.970 625 Q CA 1.238 57.001 55.803 -0.066 0.000 0.828 625 Q CB -0.241 28.412 28.738 -0.142 0.000 0.895 625 Q HN 0.549 nan 8.270 nan 0.000 0.440 626 L N 0.443 121.501 121.223 -0.275 0.000 2.056 626 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 626 L C 1.092 177.940 176.870 -0.036 0.000 1.078 626 L CA 0.938 55.623 54.840 -0.258 0.000 0.749 626 L CB -0.499 41.209 42.059 -0.585 0.000 0.901 626 L HN 0.234 nan 8.230 nan 0.000 0.433 627 K N -0.903 119.462 120.400 -0.059 0.000 1.751 627 K HA -0.302 4.017 4.320 -0.002 0.000 0.134 627 K C 1.008 177.613 176.600 0.009 0.000 1.167 627 K CA 1.719 58.010 56.287 0.007 0.000 0.330 627 K CB -1.103 31.436 32.500 0.064 0.000 0.663 627 K HN 0.159 nan 8.250 nan 0.000 0.817 628 N N 1.556 120.296 118.700 0.067 0.000 2.463 628 N HA -0.017 4.722 4.740 -0.002 0.000 0.181 628 N C 0.622 176.204 175.510 0.119 0.000 1.078 628 N CA 0.488 53.600 53.050 0.103 0.000 0.902 628 N CB -0.315 38.257 38.487 0.140 0.000 0.970 628 N HN 0.278 nan 8.380 nan 0.000 0.451 629 N N 0.922 119.675 118.700 0.088 0.000 2.501 629 N HA 0.101 4.840 4.740 -0.002 0.000 0.195 629 N C -0.032 175.271 175.510 -0.344 0.000 1.213 629 N CA 0.146 53.249 53.050 0.089 0.000 0.864 629 N CB 0.462 39.160 38.487 0.351 0.000 0.999 629 N HN 0.177 nan 8.380 nan 0.000 0.454 630 A N 0.165 122.604 122.820 -0.634 0.000 2.567 630 A HA 0.487 4.806 4.320 -0.002 0.000 0.291 630 A C -1.152 176.004 177.584 -0.713 0.000 1.048 630 A CA -0.980 50.494 52.037 -0.939 0.000 0.661 630 A CB 1.244 19.787 19.000 -0.762 0.000 1.288 630 A HN 0.165 nan 8.150 nan 0.000 0.424 631 K N 0.599 120.652 120.400 -0.579 0.000 2.281 631 K HA 0.721 5.040 4.320 -0.002 0.000 0.242 631 K C -0.928 175.570 176.600 -0.170 0.000 0.971 631 K CA -0.609 55.545 56.287 -0.223 0.000 0.834 631 K CB 2.015 34.492 32.500 -0.038 0.000 1.181 631 K HN 0.562 nan 8.250 nan 0.000 0.435 632 E N 2.304 122.402 120.200 -0.170 0.000 2.052 632 E HA 0.107 4.456 4.350 -0.002 0.000 0.283 632 E C -0.228 176.252 176.600 -0.200 0.000 1.071 632 E CA -0.373 55.836 56.400 -0.318 0.000 0.851 632 E CB 0.471 30.014 29.700 -0.261 0.000 1.066 632 E HN 0.417 nan 8.360 nan 0.000 0.396 633 I N 1.017 121.469 120.570 -0.195 0.000 6.837 633 I HA 0.113 4.282 4.170 -0.002 0.000 0.213 633 I C 1.916 177.986 176.117 -0.078 0.000 0.831 633 I CA -0.277 60.966 61.300 -0.094 0.000 1.820 633 I CB -0.599 37.372 38.000 -0.048 0.000 1.326 633 I HN 0.502 nan 8.210 nan 0.000 0.474 634 G N 1.251 110.030 108.800 -0.035 0.000 3.297 634 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.225 634 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.225 634 G C -0.089 174.817 174.900 0.010 0.000 1.171 634 G CA 0.091 45.188 45.100 -0.005 0.000 1.652 634 G HN 0.615 nan 8.290 nan 0.000 0.564 635 N N -1.199 117.483 118.700 -0.031 0.000 2.724 635 N HA -0.192 4.547 4.740 -0.002 0.000 0.288 635 N C 1.282 176.854 175.510 0.103 0.000 1.645 635 N CA 0.605 53.660 53.050 0.010 0.000 1.260 635 N CB -0.372 38.179 38.487 0.107 0.000 0.937 635 N HN 0.840 nan 8.380 nan 0.000 0.486 636 G N 0.016 108.893 108.800 0.127 0.000 2.279 636 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.223 636 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.223 636 G C 0.281 175.414 174.900 0.389 0.000 1.015 636 G CA 0.266 45.560 45.100 0.324 0.000 0.621 636 G HN 0.759 nan 8.290 nan 0.000 0.506 637 C N 0.471 119.857 119.300 0.142 0.000 2.358 637 C HA 0.899 5.358 4.460 -0.002 0.000 0.354 637 C C -0.346 174.532 174.990 -0.186 0.000 1.183 637 C CA -0.617 58.487 59.018 0.143 0.000 2.150 637 C CB 0.607 28.419 27.740 0.121 0.000 2.361 637 C HN 0.310 nan 8.230 nan 0.000 0.535 638 F N 0.535 120.494 119.950 0.015 0.000 2.569 638 F HA 0.393 4.919 4.527 -0.002 0.000 0.312 638 F C 0.145 175.827 175.800 -0.196 0.000 1.109 638 F CA -0.531 57.367 58.000 -0.169 0.000 0.919 638 F CB 1.132 39.911 39.000 -0.367 0.000 1.211 638 F HN 0.510 nan 8.300 nan 0.000 0.446 639 E N 2.931 123.090 120.200 -0.069 0.000 2.081 639 E HA 0.331 4.680 4.350 -0.002 0.000 0.276 639 E C -1.073 175.416 176.600 -0.185 0.000 0.950 639 E CA -0.658 55.727 56.400 -0.025 0.000 0.776 639 E CB 1.047 30.761 29.700 0.024 0.000 1.094 639 E HN 0.319 nan 8.360 nan 0.000 0.402 640 F N 1.590 121.475 119.950 -0.109 0.000 2.506 640 F HA 0.030 4.556 4.527 -0.001 0.000 0.351 640 F C 1.193 176.924 175.800 -0.114 0.000 1.136 640 F CA 0.374 58.228 58.000 -0.244 0.000 1.298 640 F CB 0.363 39.214 39.000 -0.248 0.000 1.145 640 F HN 0.625 nan 8.300 nan 0.000 0.593 641 Y N -0.327 119.950 120.300 -0.039 0.000 2.436 641 Y HA -0.104 4.445 4.550 -0.002 0.000 0.288 641 Y C 1.859 177.792 175.900 0.055 0.000 1.112 641 Y CA 0.336 58.441 58.100 0.009 0.000 1.220 641 Y CB 0.062 38.533 38.460 0.018 0.000 1.073 641 Y HN 0.683 nan 8.280 nan 0.000 0.552 642 H N -1.820 117.452 119.070 0.336 0.000 2.575 642 H HA 0.234 4.789 4.556 -0.002 0.000 0.267 642 H C -0.333 175.084 175.328 0.149 0.000 0.966 642 H CA -0.476 55.692 56.048 0.201 0.000 1.165 642 H CB -0.015 29.843 29.762 0.161 0.000 1.433 642 H HN -0.285 nan 8.280 nan 0.000 0.544 643 K N -0.039 120.510 120.400 0.249 0.000 7.314 643 K HA -0.166 4.153 4.320 -0.002 0.000 0.694 643 K C -0.379 176.348 176.600 0.211 0.000 2.568 643 K CA 0.893 57.279 56.287 0.164 0.000 1.889 643 K CB -1.956 30.620 32.500 0.126 0.000 2.060 643 K HN 0.749 nan 8.250 nan 0.000 0.284 644 c N 2.004 120.573 118.600 -0.052 0.000 2.783 644 c HA 0.518 5.087 4.570 -0.002 0.000 0.312 644 c C 0.308 174.329 174.090 -0.115 0.000 1.182 644 c CA -0.967 55.333 56.329 -0.048 0.000 1.432 644 c CB 1.454 43.987 42.510 0.037 0.000 1.933 644 c HN 0.773 nan 8.230 nan 0.000 0.473 645 D N 2.197 122.565 120.400 -0.052 0.000 2.261 645 D HA -0.099 4.540 4.640 -0.002 0.000 0.233 645 D C 1.058 177.325 176.300 -0.054 0.000 1.348 645 D CA 0.743 54.718 54.000 -0.041 0.000 0.886 645 D CB 0.613 41.396 40.800 -0.028 0.000 1.227 645 D HN 0.798 nan 8.370 nan 0.000 0.498 646 N N -0.303 118.378 118.700 -0.032 0.000 2.250 646 N HA -0.127 4.612 4.740 -0.002 0.000 0.181 646 N C 1.499 176.968 175.510 -0.068 0.000 1.017 646 N CA 0.114 53.138 53.050 -0.043 0.000 0.866 646 N CB 0.224 38.703 38.487 -0.013 0.000 0.985 646 N HN 0.351 nan 8.380 nan 0.000 0.429 647 E N 0.936 121.109 120.200 -0.046 0.000 2.268 647 E HA -0.149 4.200 4.350 -0.002 0.000 0.195 647 E C 1.864 178.441 176.600 -0.038 0.000 0.995 647 E CA 0.435 56.809 56.400 -0.042 0.000 0.836 647 E CB -0.138 29.544 29.700 -0.031 0.000 0.763 647 E HN 0.344 nan 8.360 nan 0.000 0.491 648 c N -0.117 118.461 118.600 -0.035 0.000 2.504 648 c HA 0.088 4.657 4.570 -0.002 0.000 0.279 648 c C 2.409 176.495 174.090 -0.007 0.000 1.358 648 c CA -0.047 56.284 56.329 0.003 0.000 1.747 648 c CB -0.601 41.917 42.510 0.013 0.000 2.037 648 c HN 0.292 nan 8.230 nan 0.000 0.503 649 M N 1.211 120.754 119.600 -0.096 0.000 2.279 649 M HA -0.058 4.421 4.480 -0.002 0.000 0.264 649 M C 1.931 178.131 176.300 -0.167 0.000 1.062 649 M CA 1.531 56.742 55.300 -0.148 0.000 1.099 649 M CB -1.408 31.073 32.600 -0.199 0.000 1.394 649 M HN 0.546 nan 8.290 nan 0.000 0.426 650 E N 0.847 120.966 120.200 -0.134 0.000 2.028 650 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 650 E C 1.956 178.504 176.600 -0.087 0.000 0.988 650 E CA 2.118 58.441 56.400 -0.128 0.000 0.799 650 E CB -0.265 29.382 29.700 -0.089 0.000 0.755 650 E HN 0.472 nan 8.360 nan 0.000 0.447 651 S N -0.586 115.101 115.700 -0.022 0.000 2.423 651 S HA -0.186 4.283 4.470 -0.002 0.000 0.238 651 S C 2.013 176.644 174.600 0.051 0.000 1.028 651 S CA 1.497 59.719 58.200 0.037 0.000 1.000 651 S CB -0.700 62.558 63.200 0.096 0.000 0.797 651 S HN 0.135 nan 8.310 nan 0.000 0.487 652 V N 2.068 121.971 119.914 -0.018 0.000 2.407 652 V HA 0.000 4.119 4.120 -0.002 0.000 0.245 652 V C 2.797 178.741 176.094 -0.249 0.000 1.041 652 V CA 1.678 63.896 62.300 -0.137 0.000 1.040 652 V CB -0.677 31.033 31.823 -0.188 0.000 0.671 652 V HN 0.484 nan 8.190 nan 0.000 0.455 653 R N 1.758 122.032 120.500 -0.376 0.000 2.235 653 R HA -0.084 4.255 4.340 -0.002 0.000 0.213 653 R C 1.492 177.727 176.300 -0.109 0.000 1.059 653 R CA 1.507 57.297 56.100 -0.517 0.000 0.997 653 R CB -0.357 29.634 30.300 -0.515 0.000 0.884 653 R HN 0.814 nan 8.270 nan 0.000 0.462 654 N N -1.173 117.488 118.700 -0.065 0.000 2.214 654 N HA 0.104 4.843 4.740 -0.002 0.000 0.214 654 N C 0.845 176.365 175.510 0.017 0.000 1.132 654 N CA 0.445 53.495 53.050 -0.000 0.000 0.856 654 N CB 1.205 39.688 38.487 -0.007 0.000 1.020 654 N HN 0.120 nan 8.380 nan 0.000 0.509 655 G N -0.692 108.117 108.800 0.015 0.000 2.205 655 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.261 655 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.261 655 G C 0.902 175.825 174.900 0.039 0.000 0.980 655 G CA 1.069 46.185 45.100 0.027 0.000 0.632 655 G HN 0.673 nan 8.290 nan 0.000 0.533 656 T N -2.951 111.629 114.554 0.042 0.000 3.306 656 T HA 0.358 4.707 4.350 -0.002 0.000 0.187 656 T C 0.884 175.656 174.700 0.120 0.000 0.759 656 T CA 1.105 63.230 62.100 0.042 0.000 2.541 656 T CB -0.024 68.849 68.868 0.008 0.000 1.975 656 T HN 1.764 nan 8.240 nan 0.000 0.370 657 Y N 2.035 122.303 120.300 -0.053 0.000 2.654 657 Y HA -0.051 4.498 4.550 -0.002 0.000 0.054 657 Y C -0.908 174.952 175.900 -0.066 0.000 1.828 657 Y CA -0.083 57.996 58.100 -0.035 0.000 1.303 657 Y CB -0.941 37.520 38.460 0.002 0.000 1.953 657 Y HN 0.830 nan 8.280 nan 0.000 0.278 658 D N 6.113 126.164 120.400 -0.582 0.000 2.308 658 D HA 0.651 5.290 4.640 -0.002 0.000 0.242 658 D C -1.343 174.432 176.300 -0.874 0.000 1.059 658 D CA 0.017 53.649 54.000 -0.614 0.000 0.830 658 D CB 0.358 40.800 40.800 -0.598 0.000 1.161 658 D HN 0.506 nan 8.370 nan 0.000 0.494 659 Y N 0.935 121.052 120.300 -0.304 0.000 2.454 659 Y HA -0.013 4.536 4.550 -0.002 0.000 0.347 659 Y C -2.302 173.605 175.900 0.011 0.000 1.420 659 Y CA -1.355 56.641 58.100 -0.173 0.000 1.855 659 Y CB 0.153 38.466 38.460 -0.245 0.000 1.286 659 Y HN 0.301 nan 8.280 nan 0.000 0.542 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.221 63.100 0.201 0.000 0.800 660 P CB 0.000 31.786 31.700 0.143 0.000 0.726