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 2wrg_1_K DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NNLERRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVRNLYE KVKSQLKNNA KEIGNGCFEF YHKcDDAcME DATA SEQUENCE SVRNGTYDYP K 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 3.936 3.960 -0.040 0.000 0.244 501 G C 0.000 174.883 174.900 -0.029 0.000 0.946 501 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 502 L N -0.634 120.554 121.223 -0.058 0.000 2.189 502 L HA 0.175 4.491 4.340 -0.040 0.000 0.214 502 L C 1.917 178.499 176.870 -0.481 0.000 1.097 502 L CA 1.959 56.634 54.840 -0.274 0.000 0.764 502 L CB -0.562 41.279 42.059 -0.364 0.000 0.900 502 L HN 0.445 nan 8.230 nan 0.000 0.436 503 F N -1.346 118.594 119.950 -0.016 0.000 2.678 503 F HA 0.386 4.889 4.527 -0.040 0.000 0.305 503 F C 1.774 177.583 175.800 0.016 0.000 1.090 503 F CA 0.252 58.253 58.000 0.001 0.000 1.272 503 F CB -0.330 38.663 39.000 -0.012 0.000 1.060 503 F HN 0.035 nan 8.300 nan 0.000 0.576 504 G N 0.872 109.727 108.800 0.092 0.000 2.258 504 G HA2 -0.282 3.654 3.960 -0.040 0.000 0.274 504 G HA3 -0.282 3.654 3.960 -0.040 0.000 0.274 504 G C 0.971 175.854 174.900 -0.028 0.000 1.021 504 G CA 0.565 45.697 45.100 0.054 0.000 0.798 504 G HN 0.574 nan 8.290 nan 0.000 0.507 505 A N -0.679 122.017 122.820 -0.205 0.000 1.963 505 A HA 0.644 4.940 4.320 -0.040 0.000 0.211 505 A C 1.206 178.424 177.584 -0.609 0.000 1.380 505 A CA 0.610 52.203 52.037 -0.740 0.000 0.690 505 A CB 0.195 18.881 19.000 -0.523 0.000 1.060 505 A HN 0.648 nan 8.150 nan 0.000 0.498 506 I N 0.514 120.877 120.570 -0.345 0.000 2.533 506 I HA 0.255 4.401 4.170 -0.040 0.000 0.284 506 I C 1.290 177.279 176.117 -0.214 0.000 1.109 506 I CA 0.617 61.753 61.300 -0.274 0.000 1.412 506 I CB 0.815 38.701 38.000 -0.190 0.000 1.396 506 I HN 0.624 nan 8.210 nan 0.000 0.543 507 A N 4.433 127.127 122.820 -0.211 0.000 2.826 507 A HA -0.183 4.113 4.320 -0.040 0.000 0.274 507 A C 0.948 178.447 177.584 -0.141 0.000 1.443 507 A CA 1.157 53.103 52.037 -0.151 0.000 0.833 507 A CB -2.099 16.835 19.000 -0.110 0.000 1.023 507 A HN 1.017 nan 8.150 nan 0.000 0.600 508 G N -1.146 107.530 108.800 -0.207 0.000 3.069 508 G HA2 0.490 4.426 3.960 -0.040 0.000 0.205 508 G HA3 0.490 4.426 3.960 -0.040 0.000 0.205 508 G C 0.715 175.539 174.900 -0.127 0.000 1.771 508 G CA 0.324 45.330 45.100 -0.157 0.000 0.739 508 G HN 1.052 nan 8.290 nan 0.000 0.784 509 F N 0.296 120.166 119.950 -0.134 0.000 2.456 509 F HA 0.476 4.979 4.527 -0.040 0.000 0.298 509 F C 0.815 176.508 175.800 -0.179 0.000 1.104 509 F CA -0.267 57.637 58.000 -0.160 0.000 1.435 509 F CB -0.159 38.717 39.000 -0.206 0.000 1.078 509 F HN -0.135 nan 8.300 nan 0.000 0.546 510 I N 1.776 121.995 120.570 -0.586 0.000 2.310 510 I HA 0.149 4.295 4.170 -0.040 0.000 0.287 510 I C 0.740 176.681 176.117 -0.294 0.000 1.073 510 I CA -0.169 60.892 61.300 -0.398 0.000 1.216 510 I CB 1.013 38.687 38.000 -0.544 0.000 1.415 510 I HN 0.142 nan 8.210 nan 0.000 0.480 511 E N 3.667 123.768 120.200 -0.165 0.000 2.110 511 E HA -0.050 4.276 4.350 -0.040 0.000 0.193 511 E C 1.108 177.629 176.600 -0.133 0.000 0.988 511 E CA 0.739 57.065 56.400 -0.122 0.000 0.804 511 E CB 0.232 29.896 29.700 -0.060 0.000 0.745 511 E HN 0.787 nan 8.360 nan 0.000 0.458 512 G N -0.927 107.786 108.800 -0.146 0.000 2.818 512 G HA2 0.572 4.508 3.960 -0.040 0.000 0.286 512 G HA3 0.572 4.508 3.960 -0.040 0.000 0.286 512 G C -0.623 174.128 174.900 -0.247 0.000 1.364 512 G CA -0.345 44.671 45.100 -0.141 0.000 0.938 512 G HN 0.186 nan 8.290 nan 0.000 0.490 513 G N -1.756 106.923 108.800 -0.201 0.000 2.552 513 G HA2 0.531 4.467 3.960 -0.040 0.000 0.318 513 G HA3 0.531 4.467 3.960 -0.040 0.000 0.318 513 G C -1.350 173.488 174.900 -0.103 0.000 1.240 513 G CA -0.649 44.285 45.100 -0.277 0.000 1.002 513 G HN 0.384 nan 8.290 nan 0.000 0.493 514 W N 1.172 122.404 121.300 -0.114 0.000 2.336 514 W HA 0.349 4.985 4.660 -0.039 0.000 0.315 514 W C 1.178 177.557 176.519 -0.234 0.000 1.016 514 W CA -1.062 56.163 57.345 -0.199 0.000 1.318 514 W CB 0.582 29.859 29.460 -0.304 0.000 1.247 514 W HN 0.692 nan 8.180 nan 0.000 0.414 515 T N -1.375 113.190 114.554 0.019 0.000 2.962 515 T HA -0.084 4.242 4.350 -0.040 0.000 0.270 515 T C 2.025 176.644 174.700 -0.136 0.000 1.088 515 T CA 1.417 63.492 62.100 -0.042 0.000 1.127 515 T CB -0.055 68.800 68.868 -0.021 0.000 0.883 515 T HN 0.425 nan 8.240 nan 0.000 0.493 516 G N 1.336 109.951 108.800 -0.307 0.000 2.446 516 G HA2 -0.084 3.852 3.960 -0.040 0.000 0.217 516 G HA3 -0.084 3.852 3.960 -0.040 0.000 0.217 516 G C 0.694 175.219 174.900 -0.625 0.000 1.168 516 G CA 0.284 45.043 45.100 -0.569 0.000 0.771 516 G HN 0.572 nan 8.290 nan 0.000 0.551 517 M N 1.705 120.890 119.600 -0.691 0.000 2.220 517 M HA 0.366 4.822 4.480 -0.040 0.000 0.343 517 M C 0.583 176.842 176.300 -0.068 0.000 1.470 517 M CA 0.027 55.190 55.300 -0.227 0.000 1.161 517 M CB 0.412 33.056 32.600 0.073 0.000 1.737 517 M HN 0.303 nan 8.290 nan 0.000 0.464 518 I N 0.561 121.114 120.570 -0.029 0.000 4.338 518 I HA 0.234 4.380 4.170 -0.040 0.000 0.329 518 I C 0.428 176.528 176.117 -0.029 0.000 1.378 518 I CA -0.312 60.971 61.300 -0.028 0.000 1.170 518 I CB 0.218 38.201 38.000 -0.028 0.000 1.206 518 I HN 0.489 nan 8.210 nan 0.000 0.432 519 D N 1.566 121.964 120.400 -0.004 0.000 2.348 519 D HA 0.299 4.915 4.640 -0.040 0.000 0.211 519 D C 0.988 177.246 176.300 -0.071 0.000 0.998 519 D CA 0.663 54.652 54.000 -0.020 0.000 0.873 519 D CB 0.883 41.698 40.800 0.026 0.000 0.925 519 D HN 0.475 nan 8.370 nan 0.000 0.524 520 G N -0.814 107.937 108.800 -0.082 0.000 2.554 520 G HA2 0.200 4.136 3.960 -0.040 0.000 0.306 520 G HA3 0.200 4.136 3.960 -0.040 0.000 0.306 520 G C -0.930 173.877 174.900 -0.155 0.000 1.320 520 G CA -0.683 44.306 45.100 -0.184 0.000 0.800 520 G HN -0.098 nan 8.290 nan 0.000 0.481 521 W N -0.349 120.729 121.300 -0.369 0.000 2.494 521 W HA 0.308 4.944 4.660 -0.040 0.000 0.286 521 W C 0.254 176.373 176.519 -0.667 0.000 1.218 521 W CA 0.472 57.421 57.345 -0.660 0.000 1.313 521 W CB -0.350 28.438 29.460 -1.120 0.000 1.105 521 W HN 0.359 nan 8.180 nan 0.000 0.561 522 Y N -0.785 119.616 120.300 0.169 0.000 2.570 522 Y HA 0.738 5.264 4.550 -0.040 0.000 0.345 522 Y C 0.776 176.684 175.900 0.014 0.000 1.014 522 Y CA -0.668 57.444 58.100 0.020 0.000 1.063 522 Y CB 1.605 40.050 38.460 -0.025 0.000 1.272 522 Y HN -0.134 nan 8.280 nan 0.000 0.477 523 G N 0.027 108.878 108.800 0.085 0.000 2.341 523 G HA2 0.423 4.359 3.960 -0.040 0.000 0.299 523 G HA3 0.423 4.359 3.960 -0.040 0.000 0.299 523 G C -2.536 172.373 174.900 0.015 0.000 1.274 523 G CA -1.002 44.097 45.100 -0.002 0.000 0.853 523 G HN 0.395 nan 8.290 nan 0.000 0.493 524 Y N -0.644 119.972 120.300 0.528 0.000 2.485 524 Y HA 0.681 5.208 4.550 -0.040 0.000 0.345 524 Y C 0.889 177.064 175.900 0.458 0.000 0.998 524 Y CA -0.737 57.677 58.100 0.523 0.000 1.059 524 Y CB 2.064 40.724 38.460 0.335 0.000 1.234 524 Y HN 0.807 nan 8.280 nan 0.000 0.461 525 H N 1.330 120.603 119.070 0.337 0.000 2.455 525 H HA 0.155 4.687 4.556 -0.040 0.000 0.333 525 H C -0.266 175.125 175.328 0.104 0.000 1.180 525 H CA 1.963 57.928 56.048 -0.138 0.000 1.738 525 H CB 0.156 29.665 29.762 -0.421 0.000 1.548 525 H HN 0.748 nan 8.280 nan 0.000 0.642 526 H N -0.555 118.352 119.070 -0.271 0.000 5.242 526 H HA -0.141 4.391 4.556 -0.040 0.000 0.566 526 H C -1.507 173.518 175.328 -0.505 0.000 1.261 526 H CA 0.312 56.213 56.048 -0.245 0.000 1.070 526 H CB -1.382 28.325 29.762 -0.092 0.000 2.759 526 H HN 0.675 nan 8.280 nan 0.000 0.477 527 Q N 4.299 123.880 119.800 -0.364 0.000 2.303 527 Q HA 0.380 4.696 4.340 -0.040 0.000 0.267 527 Q C -1.354 174.580 176.000 -0.110 0.000 1.011 527 Q CA -0.756 54.824 55.803 -0.371 0.000 0.740 527 Q CB 1.573 30.168 28.738 -0.239 0.000 1.250 527 Q HN 0.619 nan 8.270 nan 0.000 0.458 528 N N 1.066 119.706 118.700 -0.100 0.000 2.531 528 N HA 0.133 4.849 4.740 -0.040 0.000 0.290 528 N C 0.241 175.725 175.510 -0.042 0.000 1.257 528 N CA -0.364 52.678 53.050 -0.013 0.000 0.863 528 N CB 1.599 40.126 38.487 0.067 0.000 1.320 528 N HN 0.671 nan 8.380 nan 0.000 0.538 529 E N -0.319 119.860 120.200 -0.035 0.000 2.338 529 E HA -0.123 4.203 4.350 -0.040 0.000 0.197 529 E C -0.116 176.465 176.600 -0.032 0.000 1.007 529 E CA 0.989 57.369 56.400 -0.033 0.000 0.849 529 E CB 0.206 29.887 29.700 -0.032 0.000 0.774 529 E HN 0.525 nan 8.360 nan 0.000 0.506 530 Q N -0.339 119.445 119.800 -0.028 0.000 2.201 530 Q HA 0.319 4.635 4.340 -0.040 0.000 0.217 530 Q C 0.053 176.038 176.000 -0.025 0.000 0.860 530 Q CA 0.113 55.903 55.803 -0.022 0.000 0.984 530 Q CB 1.541 30.269 28.738 -0.016 0.000 1.095 530 Q HN 0.198 nan 8.270 nan 0.000 0.477 531 G N -0.069 108.698 108.800 -0.056 0.000 2.484 531 G HA2 -0.097 3.839 3.960 -0.040 0.000 0.685 531 G HA3 -0.097 3.839 3.960 -0.040 0.000 0.685 531 G C -0.692 174.062 174.900 -0.243 0.000 1.294 531 G CA -0.933 44.105 45.100 -0.103 0.000 0.879 531 G HN 0.051 nan 8.290 nan 0.000 0.646 532 S N -0.930 114.580 115.700 -0.316 0.000 2.655 532 S HA 0.929 5.375 4.470 -0.040 0.000 0.265 532 S C 0.734 174.988 174.600 -0.577 0.000 1.240 532 S CA 0.519 58.365 58.200 -0.589 0.000 0.986 532 S CB 1.426 64.388 63.200 -0.396 0.000 0.985 532 S HN 2.201 nan 8.310 nan 0.000 0.562 533 G N -0.079 108.265 108.800 -0.760 0.000 2.404 533 G HA2 0.442 4.378 3.960 -0.040 0.000 0.298 533 G HA3 0.442 4.378 3.960 -0.040 0.000 0.298 533 G C -2.269 172.511 174.900 -0.199 0.000 1.577 533 G CA -0.824 44.081 45.100 -0.326 0.000 0.847 533 G HN 0.490 nan 8.290 nan 0.000 0.598 534 Y N 0.048 120.426 120.300 0.130 0.000 2.387 534 Y HA 0.726 5.253 4.550 -0.040 0.000 0.336 534 Y C 0.632 176.644 175.900 0.187 0.000 1.067 534 Y CA -0.114 58.073 58.100 0.146 0.000 1.114 534 Y CB 2.520 41.007 38.460 0.046 0.000 1.208 534 Y HN 0.897 nan 8.280 nan 0.000 0.458 535 A N 1.619 124.697 122.820 0.429 0.000 2.455 535 A HA 0.827 5.123 4.320 -0.040 0.000 0.300 535 A C -1.199 176.626 177.584 0.400 0.000 1.040 535 A CA -0.685 51.558 52.037 0.343 0.000 0.697 535 A CB 0.759 19.921 19.000 0.270 0.000 1.265 535 A HN 0.834 nan 8.150 nan 0.000 0.407 536 A N 1.266 124.254 122.820 0.281 0.000 2.340 536 A HA 0.558 4.854 4.320 -0.040 0.000 0.268 536 A C -0.200 177.562 177.584 0.296 0.000 1.100 536 A CA -0.229 51.954 52.037 0.243 0.000 0.803 536 A CB 0.196 19.269 19.000 0.123 0.000 1.043 536 A HN 0.799 nan 8.150 nan 0.000 0.488 537 D N 1.324 121.899 120.400 0.291 0.000 2.359 537 D HA 0.153 4.769 4.640 -0.040 0.000 0.250 537 D C 1.090 177.520 176.300 0.217 0.000 1.264 537 D CA 0.075 54.278 54.000 0.338 0.000 0.911 537 D CB 0.652 41.616 40.800 0.274 0.000 1.056 537 D HN 0.405 nan 8.370 nan 0.000 0.499 538 Q N 2.988 122.893 119.800 0.175 0.000 2.119 538 Q HA -0.168 4.148 4.340 -0.040 0.000 0.201 538 Q C 1.508 177.575 176.000 0.112 0.000 0.972 538 Q CA 1.070 56.939 55.803 0.110 0.000 0.847 538 Q CB -0.108 28.679 28.738 0.081 0.000 0.903 538 Q HN 0.410 nan 8.270 nan 0.000 0.433 539 K N 1.101 121.580 120.400 0.132 0.000 1.985 539 K HA -0.125 4.171 4.320 -0.040 0.000 0.210 539 K C 2.138 178.825 176.600 0.145 0.000 1.047 539 K CA 2.166 58.525 56.287 0.120 0.000 0.932 539 K CB -0.456 32.112 32.500 0.114 0.000 0.716 539 K HN 0.193 nan 8.250 nan 0.000 0.439 540 S N -0.894 114.915 115.700 0.182 0.000 2.368 540 S HA -0.118 4.328 4.470 -0.040 0.000 0.224 540 S C 2.100 176.911 174.600 0.351 0.000 1.029 540 S CA 1.558 59.895 58.200 0.228 0.000 0.988 540 S CB -1.059 62.254 63.200 0.189 0.000 0.838 540 S HN 0.384 nan 8.310 nan 0.000 0.462 541 T N 1.923 116.668 114.554 0.319 0.000 2.720 541 T HA -0.161 4.165 4.350 -0.040 0.000 0.268 541 T C 1.966 176.736 174.700 0.116 0.000 1.037 541 T CA 1.888 64.099 62.100 0.186 0.000 1.144 541 T CB -0.478 68.379 68.868 -0.019 0.000 0.864 541 T HN 0.449 nan 8.240 nan 0.000 0.444 542 Q N 1.311 121.167 119.800 0.093 0.000 2.046 542 Q HA -0.052 4.264 4.340 -0.040 0.000 0.200 542 Q C 2.196 178.278 176.000 0.136 0.000 0.975 542 Q CA 1.411 57.254 55.803 0.067 0.000 0.836 542 Q CB -0.485 28.284 28.738 0.050 0.000 0.896 542 Q HN 0.347 nan 8.270 nan 0.000 0.428 543 N N 0.226 119.029 118.700 0.173 0.000 2.061 543 N HA -0.200 4.516 4.740 -0.040 0.000 0.193 543 N C 1.514 177.210 175.510 0.310 0.000 1.030 543 N CA 1.735 54.906 53.050 0.202 0.000 0.856 543 N CB -0.744 37.857 38.487 0.189 0.000 1.023 543 N HN 0.399 nan 8.380 nan 0.000 0.424 544 A N 1.216 124.292 122.820 0.427 0.000 1.865 544 A HA -0.132 4.164 4.320 -0.040 0.000 0.217 544 A C 2.410 180.369 177.584 0.626 0.000 1.191 544 A CA 1.337 53.769 52.037 0.658 0.000 0.623 544 A CB -0.896 18.587 19.000 0.805 0.000 0.826 544 A HN 0.258 nan 8.150 nan 0.000 0.444 545 I N 0.091 120.929 120.570 0.447 0.000 2.163 545 I HA -0.287 3.859 4.170 -0.040 0.000 0.243 545 I C 1.900 178.137 176.117 0.200 0.000 1.085 545 I CA 1.682 63.140 61.300 0.263 0.000 1.347 545 I CB -0.516 37.462 38.000 -0.038 0.000 1.044 545 I HN 0.286 nan 8.210 nan 0.000 0.408 546 D N 0.810 121.303 120.400 0.155 0.000 2.149 546 D HA -0.145 4.471 4.640 -0.040 0.000 0.198 546 D C 2.167 178.524 176.300 0.095 0.000 0.990 546 D CA 1.627 55.689 54.000 0.103 0.000 0.839 546 D CB -0.533 40.319 40.800 0.086 0.000 0.948 546 D HN 0.460 nan 8.370 nan 0.000 0.460 547 G N 1.141 110.018 108.800 0.129 0.000 2.404 547 G HA2 -0.163 3.773 3.960 -0.040 0.000 0.214 547 G HA3 -0.163 3.773 3.960 -0.040 0.000 0.214 547 G C 1.583 176.473 174.900 -0.016 0.000 1.189 547 G CA 0.161 45.268 45.100 0.013 0.000 0.789 547 G HN 0.134 nan 8.290 nan 0.000 0.533 548 I N 1.701 122.331 120.570 0.101 0.000 2.264 548 I HA -0.127 4.019 4.170 -0.040 0.000 0.248 548 I C 2.875 179.048 176.117 0.093 0.000 1.111 548 I CA 1.397 62.761 61.300 0.107 0.000 1.382 548 I CB -1.615 36.553 38.000 0.281 0.000 1.060 548 I HN 0.098 nan 8.210 nan 0.000 0.418 549 T N 0.821 115.440 114.554 0.110 0.000 2.708 549 T HA -0.197 4.129 4.350 -0.040 0.000 0.266 549 T C 1.788 176.510 174.700 0.036 0.000 1.037 549 T CA 1.918 64.061 62.100 0.072 0.000 1.146 549 T CB -0.394 68.512 68.868 0.063 0.000 0.865 549 T HN 0.277 nan 8.240 nan 0.000 0.435 550 N N 0.839 119.552 118.700 0.022 0.000 2.104 550 N HA -0.093 4.623 4.740 -0.040 0.000 0.190 550 N C 1.765 177.269 175.510 -0.011 0.000 1.024 550 N CA 1.295 54.346 53.050 0.002 0.000 0.853 550 N CB -0.122 38.359 38.487 -0.010 0.000 1.008 550 N HN 0.336 nan 8.380 nan 0.000 0.424 551 K N -0.242 120.142 120.400 -0.026 0.000 2.032 551 K HA -0.094 4.202 4.320 -0.040 0.000 0.209 551 K C 1.686 178.279 176.600 -0.011 0.000 1.048 551 K CA 1.297 57.561 56.287 -0.038 0.000 0.927 551 K CB -0.147 32.312 32.500 -0.068 0.000 0.712 551 K HN 0.020 nan 8.250 nan 0.000 0.441 552 V N 2.130 122.049 119.914 0.008 0.000 2.343 552 V HA -0.241 3.855 4.120 -0.040 0.000 0.247 552 V C 1.896 177.995 176.094 0.009 0.000 1.051 552 V CA 1.827 64.136 62.300 0.015 0.000 1.036 552 V CB -0.592 31.249 31.823 0.031 0.000 0.654 552 V HN 0.411 nan 8.190 nan 0.000 0.451 553 N N 0.067 118.772 118.700 0.009 0.000 2.244 553 N HA -0.107 4.610 4.740 -0.040 0.000 0.183 553 N C 2.082 177.594 175.510 0.002 0.000 1.016 553 N CA 1.537 54.590 53.050 0.005 0.000 0.866 553 N CB -0.269 38.222 38.487 0.007 0.000 0.980 553 N HN 0.401 nan 8.380 nan 0.000 0.430 554 S N 0.534 116.235 115.700 0.000 0.000 2.343 554 S HA -0.051 4.396 4.470 -0.040 0.000 0.219 554 S C 2.239 176.843 174.600 0.006 0.000 1.033 554 S CA 0.798 58.999 58.200 0.002 0.000 1.014 554 S CB -0.349 62.849 63.200 -0.005 0.000 0.915 554 S HN 0.068 nan 8.310 nan 0.000 0.435 555 V N 1.820 121.736 119.914 0.005 0.000 2.469 555 V HA -0.159 3.937 4.120 -0.040 0.000 0.251 555 V C 1.868 177.964 176.094 0.002 0.000 1.064 555 V CA 1.537 63.842 62.300 0.010 0.000 1.066 555 V CB -0.669 31.159 31.823 0.008 0.000 0.667 555 V HN 0.440 nan 8.190 nan 0.000 0.461 556 I N -0.424 120.143 120.570 -0.005 0.000 2.556 556 I HA -0.077 4.069 4.170 -0.040 0.000 0.251 556 I C 2.546 178.652 176.117 -0.019 0.000 1.105 556 I CA 1.137 62.427 61.300 -0.017 0.000 1.436 556 I CB -0.350 37.641 38.000 -0.015 0.000 1.139 556 I HN 0.349 nan 8.210 nan 0.000 0.438 557 E N 1.819 122.014 120.200 -0.008 0.000 2.152 557 E HA -0.199 4.127 4.350 -0.040 0.000 0.192 557 E C 1.744 178.344 176.600 -0.000 0.000 0.983 557 E CA 0.951 57.348 56.400 -0.005 0.000 0.818 557 E CB 0.135 29.836 29.700 0.001 0.000 0.758 557 E HN 0.203 nan 8.360 nan 0.000 0.467 558 K N 0.223 120.627 120.400 0.007 0.000 2.362 558 K HA 0.014 4.310 4.320 -0.040 0.000 0.200 558 K C 0.880 177.494 176.600 0.024 0.000 1.046 558 K CA 0.212 56.511 56.287 0.020 0.000 0.952 558 K CB -0.191 32.327 32.500 0.030 0.000 0.753 558 K HN 0.281 nan 8.250 nan 0.000 0.466 559 M N 2.251 121.849 119.600 -0.004 0.000 2.356 559 M HA -0.041 4.415 4.480 -0.040 0.000 0.348 559 M C 0.208 176.481 176.300 -0.045 0.000 1.595 559 M CA 0.039 55.315 55.300 -0.039 0.000 1.095 559 M CB -0.315 32.216 32.600 -0.116 0.000 1.963 559 M HN -0.111 nan 8.290 nan 0.000 0.459 560 N N 3.858 122.548 118.700 -0.016 0.000 2.498 560 N HA 0.004 4.720 4.740 -0.040 0.000 0.277 560 N C -0.588 174.836 175.510 -0.142 0.000 1.208 560 N CA 0.119 53.172 53.050 0.006 0.000 1.029 560 N CB 0.183 38.728 38.487 0.098 0.000 1.403 560 N HN 0.536 nan 8.380 nan 0.000 0.500 561 T N 0.918 115.376 114.554 -0.160 0.000 2.800 561 T HA -0.064 4.263 4.350 -0.040 0.000 0.283 561 T C 0.809 175.111 174.700 -0.663 0.000 0.999 561 T CA -0.149 61.776 62.100 -0.292 0.000 1.176 561 T CB 0.370 69.140 68.868 -0.165 0.000 0.973 561 T HN 0.445 nan 8.240 nan 0.000 0.519 562 Q N 1.174 120.514 119.800 -0.767 0.000 2.714 562 Q HA 0.117 4.433 4.340 -0.040 0.000 0.269 562 Q C -0.515 174.872 176.000 -1.022 0.000 1.189 562 Q CA 0.635 55.758 55.803 -1.133 0.000 1.039 562 Q CB 0.035 28.462 28.738 -0.517 0.000 1.339 562 Q HN 0.831 nan 8.270 nan 0.000 0.537 563 F N -1.420 118.515 119.950 -0.024 0.000 2.971 563 F HA 0.307 4.808 4.527 -0.043 0.000 0.373 563 F C -0.405 175.390 175.800 -0.009 0.000 1.288 563 F CA -0.858 57.132 58.000 -0.016 0.000 1.204 563 F CB -0.116 38.878 39.000 -0.010 0.000 1.852 563 F HN 0.433 nan 8.300 nan 0.000 0.624 564 T N 1.015 115.625 114.554 0.093 0.000 0.541 564 T HA 0.254 4.580 4.350 -0.040 0.000 0.774 564 T C -0.388 174.357 174.700 0.074 0.000 0.992 564 T CA 0.583 62.723 62.100 0.066 0.000 4.077 564 T CB -0.743 68.167 68.868 0.068 0.000 2.303 564 T HN 2.355 nan 8.240 nan 0.000 0.398 565 A N -0.740 122.111 122.820 0.052 0.000 2.350 565 A HA 0.444 4.740 4.320 -0.040 0.000 0.656 565 A C -0.094 177.514 177.584 0.039 0.000 0.164 565 A CA -0.169 51.903 52.037 0.059 0.000 0.135 565 A CB -0.847 18.207 19.000 0.090 0.000 3.788 565 A HN 1.947 nan 8.150 nan 0.000 0.531 566 V N 0.726 120.663 119.914 0.038 0.000 6.597 566 V HA 1.015 5.111 4.120 -0.040 0.000 0.271 566 V C 1.340 177.462 176.094 0.048 0.000 1.646 566 V CA 0.066 62.383 62.300 0.030 0.000 0.583 566 V CB 0.133 31.961 31.823 0.010 0.000 1.516 566 V HN 2.237 nan 8.190 nan 0.000 0.369 567 G N -0.756 108.065 108.800 0.036 0.000 3.013 567 G HA2 0.677 4.613 3.960 -0.040 0.000 0.278 567 G HA3 0.677 4.613 3.960 -0.040 0.000 0.278 567 G C -1.225 173.672 174.900 -0.004 0.000 1.353 567 G CA -0.809 44.321 45.100 0.049 0.000 1.043 567 G HN 0.512 nan 8.290 nan 0.000 0.523 568 K N -0.362 120.015 120.400 -0.038 0.000 2.279 568 K HA 0.528 4.824 4.320 -0.040 0.000 0.238 568 K C -0.958 175.399 176.600 -0.404 0.000 1.084 568 K CA -0.704 55.435 56.287 -0.247 0.000 0.885 568 K CB 1.937 34.223 32.500 -0.357 0.000 1.319 568 K HN 0.598 nan 8.250 nan 0.000 0.494 569 E N 0.901 120.705 120.200 -0.660 0.000 2.224 569 E HA 0.430 4.756 4.350 -0.040 0.000 0.265 569 E C -1.234 174.918 176.600 -0.746 0.000 0.878 569 E CA -0.517 55.580 56.400 -0.505 0.000 0.759 569 E CB 1.295 30.851 29.700 -0.241 0.000 1.164 569 E HN 0.242 nan 8.360 nan 0.000 0.414 570 F N 1.529 121.484 119.950 0.008 0.000 2.563 570 F HA 0.260 4.771 4.527 -0.027 0.000 0.316 570 F C 0.712 176.515 175.800 0.005 0.000 1.076 570 F CA -1.171 56.833 58.000 0.006 0.000 0.921 570 F CB 1.194 40.197 39.000 0.005 0.000 1.209 570 F HN 0.423 nan 8.300 nan 0.000 0.462 571 N N 0.040 118.847 118.700 0.178 0.000 2.328 571 N HA 0.090 4.806 4.740 -0.040 0.000 0.277 571 N C 0.340 175.906 175.510 0.093 0.000 1.286 571 N CA -0.157 52.954 53.050 0.102 0.000 0.949 571 N CB 0.024 38.552 38.487 0.068 0.000 1.136 571 N HN 0.678 nan 8.380 nan 0.000 0.550 572 N N -1.529 117.205 118.700 0.057 0.000 2.512 572 N HA -0.033 4.683 4.740 -0.040 0.000 0.183 572 N C 0.597 176.126 175.510 0.030 0.000 1.073 572 N CA 0.514 53.588 53.050 0.041 0.000 0.911 572 N CB -0.099 38.405 38.487 0.028 0.000 0.964 572 N HN 0.404 nan 8.380 nan 0.000 0.447 573 L N -0.027 121.217 121.223 0.035 0.000 2.818 573 L HA 0.256 4.572 4.340 -0.040 0.000 0.243 573 L C 0.092 176.972 176.870 0.018 0.000 1.185 573 L CA 0.142 54.994 54.840 0.021 0.000 0.988 573 L CB 0.169 42.241 42.059 0.021 0.000 1.292 573 L HN 0.246 nan 8.230 nan 0.000 0.519 574 E N -0.365 119.852 120.200 0.028 0.000 3.385 574 E HA 0.067 4.393 4.350 -0.040 0.000 0.206 574 E C 0.996 177.545 176.600 -0.085 0.000 0.997 574 E CA -0.208 56.188 56.400 -0.006 0.000 1.278 574 E CB 0.772 30.534 29.700 0.104 0.000 1.165 574 E HN 0.073 nan 8.360 nan 0.000 0.452 575 R N 1.243 121.707 120.500 -0.061 0.000 2.092 575 R HA -0.035 4.281 4.340 -0.040 0.000 0.231 575 R C 1.762 177.981 176.300 -0.136 0.000 1.119 575 R CA 1.655 57.709 56.100 -0.078 0.000 0.970 575 R CB 0.083 30.359 30.300 -0.040 0.000 0.864 575 R HN 0.095 nan 8.270 nan 0.000 0.440 576 R N -0.268 120.154 120.500 -0.130 0.000 2.066 576 R HA 0.005 4.321 4.340 -0.040 0.000 0.232 576 R C 2.330 178.502 176.300 -0.213 0.000 1.131 576 R CA 1.843 57.862 56.100 -0.136 0.000 0.955 576 R CB -0.457 29.786 30.300 -0.097 0.000 0.851 576 R HN 0.246 nan 8.270 nan 0.000 0.432 577 I N 0.703 121.090 120.570 -0.304 0.000 2.226 577 I HA -0.259 3.887 4.170 -0.040 0.000 0.245 577 I C 2.539 178.189 176.117 -0.778 0.000 1.100 577 I CA 1.275 62.285 61.300 -0.483 0.000 1.374 577 I CB -0.389 37.279 38.000 -0.554 0.000 1.057 577 I HN 0.281 nan 8.210 nan 0.000 0.413 578 E N 1.363 121.028 120.200 -0.892 0.000 2.070 578 E HA -0.269 4.057 4.350 -0.040 0.000 0.197 578 E C 1.849 178.298 176.600 -0.253 0.000 1.004 578 E CA 1.608 57.627 56.400 -0.635 0.000 0.805 578 E CB 0.046 29.621 29.700 -0.208 0.000 0.744 578 E HN 0.455 nan 8.360 nan 0.000 0.451 579 N N 0.588 119.171 118.700 -0.196 0.000 2.331 579 N HA -0.111 4.606 4.740 -0.040 0.000 0.180 579 N C 1.846 177.289 175.510 -0.111 0.000 1.019 579 N CA 0.373 53.355 53.050 -0.112 0.000 0.881 579 N CB -0.189 38.244 38.487 -0.090 0.000 0.972 579 N HN 0.269 nan 8.380 nan 0.000 0.435 580 L N 0.932 122.065 121.223 -0.149 0.000 2.027 580 L HA -0.180 4.136 4.340 -0.040 0.000 0.206 580 L C 2.015 178.829 176.870 -0.095 0.000 1.074 580 L CA 1.430 56.198 54.840 -0.120 0.000 0.745 580 L CB -0.326 41.653 42.059 -0.132 0.000 0.898 580 L HN 0.098 nan 8.230 nan 0.000 0.433 581 N N 0.546 119.193 118.700 -0.089 0.000 2.043 581 N HA -0.302 4.414 4.740 -0.040 0.000 0.193 581 N C 1.898 177.410 175.510 0.003 0.000 1.037 581 N CA 1.969 55.026 53.050 0.013 0.000 0.851 581 N CB -0.177 38.404 38.487 0.156 0.000 1.027 581 N HN 0.188 nan 8.380 nan 0.000 0.422 582 K N 0.642 121.039 120.400 -0.006 0.000 2.063 582 K HA -0.225 4.071 4.320 -0.040 0.000 0.208 582 K C 2.001 178.574 176.600 -0.044 0.000 1.048 582 K CA 1.445 57.727 56.287 -0.007 0.000 0.928 582 K CB -0.190 32.306 32.500 -0.006 0.000 0.713 582 K HN 0.176 nan 8.250 nan 0.000 0.442 583 K N 0.379 120.736 120.400 -0.072 0.000 2.057 583 K HA -0.113 4.183 4.320 -0.040 0.000 0.207 583 K C 1.883 178.385 176.600 -0.164 0.000 1.049 583 K CA 1.338 57.566 56.287 -0.098 0.000 0.931 583 K CB 0.011 32.453 32.500 -0.096 0.000 0.714 583 K HN -0.005 nan 8.250 nan 0.000 0.440 584 V N 1.970 121.767 119.914 -0.195 0.000 2.261 584 V HA -0.269 3.827 4.120 -0.040 0.000 0.246 584 V C 1.824 177.650 176.094 -0.447 0.000 1.047 584 V CA 2.224 64.293 62.300 -0.384 0.000 1.015 584 V CB -0.495 31.167 31.823 -0.268 0.000 0.642 584 V HN 0.427 nan 8.190 nan 0.000 0.446 585 D N -0.134 120.175 120.400 -0.152 0.000 2.097 585 D HA -0.145 4.471 4.640 -0.040 0.000 0.197 585 D C 1.939 178.251 176.300 0.020 0.000 0.984 585 D CA 1.366 55.368 54.000 0.004 0.000 0.826 585 D CB -0.390 40.450 40.800 0.066 0.000 0.973 585 D HN 0.409 nan 8.370 nan 0.000 0.460 586 D N 0.039 120.428 120.400 -0.019 0.000 2.178 586 D HA -0.068 4.548 4.640 -0.040 0.000 0.202 586 D C 2.095 178.392 176.300 -0.006 0.000 0.974 586 D CA 1.001 55.005 54.000 0.006 0.000 0.841 586 D CB -0.461 40.333 40.800 -0.010 0.000 0.953 586 D HN 0.248 nan 8.370 nan 0.000 0.478 587 G N 0.133 108.873 108.800 -0.101 0.000 2.433 587 G HA2 -0.234 3.702 3.960 -0.040 0.000 0.216 587 G HA3 -0.234 3.702 3.960 -0.040 0.000 0.216 587 G C 1.598 176.508 174.900 0.016 0.000 1.186 587 G CA 0.155 45.183 45.100 -0.121 0.000 0.779 587 G HN 0.276 nan 8.290 nan 0.000 0.543 588 F N 0.120 120.112 119.950 0.069 0.000 2.171 588 F HA -0.056 4.460 4.527 -0.018 0.000 0.300 588 F C 2.507 178.434 175.800 0.212 0.000 1.090 588 F CA 0.460 58.541 58.000 0.134 0.000 1.293 588 F CB -0.178 38.958 39.000 0.227 0.000 1.013 588 F HN 0.154 nan 8.300 nan 0.000 0.486 589 L N 0.595 122.024 121.223 0.342 0.000 2.042 589 L HA -0.244 4.072 4.340 -0.040 0.000 0.210 589 L C 1.722 178.720 176.870 0.214 0.000 1.076 589 L CA 1.992 56.990 54.840 0.262 0.000 0.749 589 L CB -0.797 41.359 42.059 0.162 0.000 0.893 589 L HN -0.065 nan 8.230 nan 0.000 0.432 590 D N -0.367 120.117 120.400 0.141 0.000 2.144 590 D HA -0.122 4.494 4.640 -0.040 0.000 0.200 590 D C 2.344 178.707 176.300 0.105 0.000 0.978 590 D CA 1.715 55.773 54.000 0.096 0.000 0.833 590 D CB -0.095 40.721 40.800 0.027 0.000 0.961 590 D HN 0.453 nan 8.370 nan 0.000 0.470 591 I N -0.555 120.057 120.570 0.069 0.000 2.163 591 I HA -0.215 3.931 4.170 -0.040 0.000 0.240 591 I C 2.218 178.319 176.117 -0.027 0.000 1.081 591 I CA 0.953 62.236 61.300 -0.029 0.000 1.353 591 I CB -0.216 37.688 38.000 -0.160 0.000 1.054 591 I HN 0.072 nan 8.210 nan 0.000 0.407 592 W N 0.929 122.299 121.300 0.117 0.000 2.358 592 W HA -0.196 4.441 4.660 -0.038 0.000 0.303 592 W C 2.795 179.360 176.519 0.076 0.000 1.208 592 W CA 1.288 58.680 57.345 0.077 0.000 1.274 592 W CB -0.640 28.852 29.460 0.053 0.000 1.138 592 W HN 0.014 nan 8.180 nan 0.000 0.515 593 T N -0.470 114.277 114.554 0.321 0.000 2.652 593 T HA -0.329 3.997 4.350 -0.040 0.000 0.267 593 T C 1.334 176.152 174.700 0.196 0.000 1.039 593 T CA 1.745 63.976 62.100 0.219 0.000 1.153 593 T CB -0.932 68.043 68.868 0.178 0.000 0.863 593 T HN 0.132 nan 8.240 nan 0.000 0.428 594 Y N 2.592 122.934 120.300 0.070 0.000 2.128 594 Y HA -0.179 4.350 4.550 -0.034 0.000 0.284 594 Y C 2.314 178.235 175.900 0.036 0.000 1.154 594 Y CA 1.393 59.514 58.100 0.036 0.000 1.149 594 Y CB -0.409 38.055 38.460 0.008 0.000 0.976 594 Y HN 0.133 nan 8.280 nan 0.000 0.505 595 N N 0.126 118.896 118.700 0.118 0.000 2.142 595 N HA -0.125 4.591 4.740 -0.040 0.000 0.186 595 N C 1.989 177.530 175.510 0.051 0.000 1.023 595 N CA 1.333 54.404 53.050 0.034 0.000 0.852 595 N CB -0.874 37.614 38.487 0.001 0.000 0.998 595 N HN 0.474 nan 8.380 nan 0.000 0.424 596 A N 1.909 124.816 122.820 0.146 0.000 1.865 596 A HA -0.168 4.128 4.320 -0.040 0.000 0.217 596 A C 2.074 179.674 177.584 0.027 0.000 1.191 596 A CA 1.405 53.514 52.037 0.120 0.000 0.623 596 A CB -0.501 18.589 19.000 0.150 0.000 0.826 596 A HN 0.219 nan 8.150 nan 0.000 0.444 597 E N -0.256 119.940 120.200 -0.007 0.000 2.077 597 E HA -0.163 4.163 4.350 -0.040 0.000 0.193 597 E C 2.089 178.627 176.600 -0.104 0.000 0.989 597 E CA 1.193 57.562 56.400 -0.051 0.000 0.800 597 E CB -0.344 29.321 29.700 -0.059 0.000 0.746 597 E HN 0.659 nan 8.360 nan 0.000 0.452 598 L N 0.451 121.560 121.223 -0.190 0.000 2.109 598 L HA -0.152 4.164 4.340 -0.040 0.000 0.207 598 L C 2.568 179.378 176.870 -0.099 0.000 1.086 598 L CA 0.198 54.920 54.840 -0.196 0.000 0.760 598 L CB -0.268 41.589 42.059 -0.337 0.000 0.910 598 L HN 0.134 nan 8.230 nan 0.000 0.437 599 L N -0.322 120.864 121.223 -0.061 0.000 1.970 599 L HA -0.185 4.132 4.340 -0.040 0.000 0.212 599 L C 2.436 179.295 176.870 -0.018 0.000 1.071 599 L CA 1.773 56.600 54.840 -0.023 0.000 0.751 599 L CB -0.570 41.497 42.059 0.013 0.000 0.889 599 L HN -0.095 nan 8.230 nan 0.000 0.432 600 V N -0.137 119.769 119.914 -0.013 0.000 2.317 600 V HA -0.359 3.737 4.120 -0.040 0.000 0.251 600 V C 2.648 178.732 176.094 -0.018 0.000 1.065 600 V CA 2.265 64.559 62.300 -0.010 0.000 1.049 600 V CB -0.639 31.180 31.823 -0.006 0.000 0.651 600 V HN 0.482 nan 8.190 nan 0.000 0.450 601 L N -1.388 119.817 121.223 -0.031 0.000 2.046 601 L HA -0.193 4.123 4.340 -0.040 0.000 0.208 601 L C 2.378 179.233 176.870 -0.025 0.000 1.077 601 L CA 1.165 55.986 54.840 -0.031 0.000 0.747 601 L CB -0.478 41.552 42.059 -0.048 0.000 0.896 601 L HN 0.292 nan 8.230 nan 0.000 0.432 602 L N -0.687 120.519 121.223 -0.029 0.000 2.005 602 L HA -0.155 4.161 4.340 -0.040 0.000 0.207 602 L C 2.641 179.503 176.870 -0.014 0.000 1.072 602 L CA 1.563 56.390 54.840 -0.021 0.000 0.744 602 L CB -0.951 41.093 42.059 -0.024 0.000 0.895 602 L HN 0.158 nan 8.230 nan 0.000 0.433 603 E N -0.091 120.100 120.200 -0.015 0.000 2.097 603 E HA -0.225 4.101 4.350 -0.040 0.000 0.196 603 E C 1.998 178.594 176.600 -0.007 0.000 1.000 603 E CA 1.121 57.512 56.400 -0.014 0.000 0.804 603 E CB -0.397 29.296 29.700 -0.012 0.000 0.740 603 E HN 0.474 nan 8.360 nan 0.000 0.454 604 N N 0.778 119.477 118.700 -0.002 0.000 2.080 604 N HA -0.161 4.556 4.740 -0.040 0.000 0.189 604 N C 1.830 177.348 175.510 0.014 0.000 1.036 604 N CA 1.157 54.211 53.050 0.007 0.000 0.846 604 N CB -0.472 38.017 38.487 0.003 0.000 1.015 604 N HN 0.128 nan 8.380 nan 0.000 0.423 605 E N 1.366 121.570 120.200 0.008 0.000 2.070 605 E HA -0.137 4.189 4.350 -0.040 0.000 0.197 605 E C 1.868 178.488 176.600 0.034 0.000 1.004 605 E CA 1.307 57.716 56.400 0.015 0.000 0.805 605 E CB 0.014 29.716 29.700 0.004 0.000 0.744 605 E HN 0.181 nan 8.360 nan 0.000 0.451 606 R N -0.371 120.145 120.500 0.025 0.000 2.083 606 R HA -0.101 4.215 4.340 -0.040 0.000 0.237 606 R C 2.509 178.840 176.300 0.053 0.000 1.137 606 R CA 1.830 57.952 56.100 0.036 0.000 0.951 606 R CB -1.270 29.029 30.300 -0.002 0.000 0.851 606 R HN 0.287 nan 8.270 nan 0.000 0.434 607 T N 2.403 116.971 114.554 0.025 0.000 2.652 607 T HA -0.088 4.238 4.350 -0.040 0.000 0.267 607 T C 2.077 176.817 174.700 0.067 0.000 1.039 607 T CA 1.234 63.348 62.100 0.023 0.000 1.153 607 T CB -0.269 68.612 68.868 0.022 0.000 0.863 607 T HN 0.148 nan 8.240 nan 0.000 0.428 608 L N 0.858 122.138 121.223 0.095 0.000 2.079 608 L HA -0.130 4.186 4.340 -0.040 0.000 0.210 608 L C 2.419 179.355 176.870 0.111 0.000 1.081 608 L CA 1.144 56.054 54.840 0.117 0.000 0.752 608 L CB -0.611 41.483 42.059 0.059 0.000 0.896 608 L HN 0.188 nan 8.230 nan 0.000 0.433 609 D N -0.445 120.034 120.400 0.131 0.000 2.183 609 D HA -0.165 4.451 4.640 -0.040 0.000 0.203 609 D C 1.874 178.286 176.300 0.187 0.000 0.969 609 D CA 0.841 54.977 54.000 0.225 0.000 0.842 609 D CB -0.067 40.892 40.800 0.265 0.000 0.957 609 D HN 0.175 nan 8.370 nan 0.000 0.484 610 F N 2.128 122.034 119.950 -0.073 0.000 2.069 610 F HA -0.238 4.265 4.527 -0.039 0.000 0.298 610 F C 2.366 178.011 175.800 -0.259 0.000 1.113 610 F CA 1.662 59.535 58.000 -0.211 0.000 1.214 610 F CB -0.538 38.292 39.000 -0.284 0.000 0.978 610 F HN 0.054 nan 8.300 nan 0.000 0.474 611 H N -0.555 118.347 119.070 -0.281 0.000 2.352 611 H HA -0.159 4.373 4.556 -0.040 0.000 0.299 611 H C 2.019 177.141 175.328 -0.344 0.000 1.097 611 H CA 1.717 57.549 56.048 -0.360 0.000 1.311 611 H CB -0.799 28.826 29.762 -0.228 0.000 1.377 611 H HN 0.317 nan 8.280 nan 0.000 0.504 612 D N 0.233 120.581 120.400 -0.086 0.000 2.104 612 D HA -0.142 4.474 4.640 -0.040 0.000 0.194 612 D C 2.455 178.593 176.300 -0.271 0.000 0.994 612 D CA 1.485 55.428 54.000 -0.096 0.000 0.830 612 D CB -0.139 40.718 40.800 0.095 0.000 0.959 612 D HN 0.219 nan 8.370 nan 0.000 0.452 613 S N -0.225 115.150 115.700 -0.542 0.000 2.353 613 S HA -0.195 4.251 4.470 -0.040 0.000 0.222 613 S C 1.825 176.063 174.600 -0.604 0.000 1.035 613 S CA 1.569 59.215 58.200 -0.925 0.000 1.025 613 S CB -0.401 62.084 63.200 -1.191 0.000 0.902 613 S HN 0.226 nan 8.310 nan 0.000 0.440 614 N N 1.234 119.520 118.700 -0.689 0.000 2.094 614 N HA -0.088 4.628 4.740 -0.040 0.000 0.191 614 N C 1.815 176.901 175.510 -0.707 0.000 1.023 614 N CA 1.528 54.112 53.050 -0.777 0.000 0.857 614 N CB -1.037 36.739 38.487 -1.183 0.000 1.013 614 N HN 0.357 nan 8.380 nan 0.000 0.426 615 V N 1.213 120.757 119.914 -0.617 0.000 2.295 615 V HA -0.182 3.914 4.120 -0.040 0.000 0.246 615 V C 2.553 178.542 176.094 -0.175 0.000 1.049 615 V CA 1.572 63.646 62.300 -0.376 0.000 1.024 615 V CB -0.466 31.183 31.823 -0.290 0.000 0.648 615 V HN 0.297 nan 8.190 nan 0.000 0.447 616 R N 0.353 120.767 120.500 -0.143 0.000 2.073 616 R HA -0.174 4.142 4.340 -0.040 0.000 0.234 616 R C 2.236 178.594 176.300 0.097 0.000 1.134 616 R CA 1.917 58.058 56.100 0.068 0.000 0.952 616 R CB -0.307 30.048 30.300 0.091 0.000 0.850 616 R HN 0.508 nan 8.270 nan 0.000 0.433 617 N N 0.907 119.574 118.700 -0.055 0.000 2.205 617 N HA -0.185 4.531 4.740 -0.040 0.000 0.186 617 N C 1.610 177.123 175.510 0.006 0.000 1.015 617 N CA 0.888 53.918 53.050 -0.034 0.000 0.862 617 N CB -0.280 38.137 38.487 -0.115 0.000 0.986 617 N HN 0.184 nan 8.380 nan 0.000 0.429 618 L N -0.002 121.206 121.223 -0.025 0.000 2.027 618 L HA -0.104 4.213 4.340 -0.040 0.000 0.206 618 L C 2.128 179.081 176.870 0.139 0.000 1.074 618 L CA 1.438 56.291 54.840 0.022 0.000 0.745 618 L CB -1.063 40.961 42.059 -0.058 0.000 0.898 618 L HN 0.131 nan 8.230 nan 0.000 0.433 619 Y N 0.803 121.159 120.300 0.092 0.000 2.114 619 Y HA -0.280 4.246 4.550 -0.040 0.000 0.282 619 Y C 2.370 178.408 175.900 0.231 0.000 1.165 619 Y CA 2.363 60.602 58.100 0.231 0.000 1.148 619 Y CB -0.136 38.499 38.460 0.291 0.000 0.972 619 Y HN 0.391 nan 8.280 nan 0.000 0.504 620 E N -0.213 120.109 120.200 0.203 0.000 2.274 620 E HA -0.169 4.157 4.350 -0.040 0.000 0.194 620 E C 2.035 178.630 176.600 -0.009 0.000 0.996 620 E CA 0.768 57.218 56.400 0.082 0.000 0.840 620 E CB -0.095 29.689 29.700 0.140 0.000 0.772 620 E HN 0.462 nan 8.360 nan 0.000 0.491 621 K N 1.104 121.510 120.400 0.009 0.000 2.155 621 K HA -0.069 4.227 4.320 -0.040 0.000 0.203 621 K C 2.003 178.567 176.600 -0.060 0.000 1.052 621 K CA 0.557 56.842 56.287 -0.004 0.000 0.948 621 K CB 0.288 32.808 32.500 0.034 0.000 0.728 621 K HN -0.065 nan 8.250 nan 0.000 0.448 622 V N 1.794 121.644 119.914 -0.105 0.000 2.323 622 V HA -0.197 3.899 4.120 -0.040 0.000 0.244 622 V C 2.404 178.147 176.094 -0.584 0.000 1.041 622 V CA 1.746 63.872 62.300 -0.289 0.000 1.025 622 V CB -0.412 31.266 31.823 -0.241 0.000 0.656 622 V HN 0.392 nan 8.190 nan 0.000 0.451 623 K N 1.099 121.161 120.400 -0.563 0.000 2.044 623 K HA -0.230 4.066 4.320 -0.040 0.000 0.210 623 K C 1.947 178.380 176.600 -0.278 0.000 1.049 623 K CA 2.174 58.181 56.287 -0.467 0.000 0.927 623 K CB -0.297 32.107 32.500 -0.159 0.000 0.713 623 K HN 0.597 nan 8.250 nan 0.000 0.443 624 S N -0.462 115.137 115.700 -0.168 0.000 2.710 624 S HA 0.019 4.465 4.470 -0.040 0.000 0.224 624 S C 1.408 175.964 174.600 -0.073 0.000 0.948 624 S CA 0.021 58.170 58.200 -0.084 0.000 0.949 624 S CB 0.582 63.761 63.200 -0.035 0.000 0.778 624 S HN 0.442 nan 8.310 nan 0.000 0.498 625 Q N -0.025 119.691 119.800 -0.139 0.000 2.477 625 Q HA 0.362 4.678 4.340 -0.040 0.000 0.252 625 Q C 1.686 177.648 176.000 -0.063 0.000 0.869 625 Q CA 0.104 55.868 55.803 -0.065 0.000 0.969 625 Q CB 0.123 28.805 28.738 -0.093 0.000 1.144 625 Q HN 0.555 nan 8.270 nan 0.000 0.577 626 L N 0.391 121.437 121.223 -0.295 0.000 2.131 626 L HA 0.022 4.338 4.340 -0.040 0.000 0.206 626 L C 1.057 177.863 176.870 -0.106 0.000 1.087 626 L CA 0.655 55.299 54.840 -0.326 0.000 0.767 626 L CB -0.303 41.383 42.059 -0.620 0.000 0.917 626 L HN 0.159 nan 8.230 nan 0.000 0.441 627 K N 0.171 120.506 120.400 -0.108 0.000 1.779 627 K HA -0.302 3.994 4.320 -0.040 0.000 0.128 627 K C 0.747 177.352 176.600 0.009 0.000 1.288 627 K CA 2.056 58.328 56.287 -0.026 0.000 0.398 627 K CB -0.958 31.551 32.500 0.016 0.000 0.609 627 K HN 0.431 nan 8.250 nan 0.000 0.874 628 N N 1.723 120.456 118.700 0.055 0.000 2.362 628 N HA 0.002 4.718 4.740 -0.040 0.000 0.211 628 N C 0.197 175.845 175.510 0.229 0.000 1.170 628 N CA 0.318 53.444 53.050 0.127 0.000 0.828 628 N CB -0.169 38.368 38.487 0.084 0.000 1.034 628 N HN 0.322 nan 8.380 nan 0.000 0.475 629 N N 0.115 118.899 118.700 0.139 0.000 2.299 629 N HA 0.123 4.839 4.740 -0.040 0.000 0.187 629 N C 0.033 175.550 175.510 0.012 0.000 1.099 629 N CA -0.190 52.958 53.050 0.165 0.000 0.867 629 N CB 0.510 39.023 38.487 0.044 0.000 0.974 629 N HN 0.219 nan 8.380 nan 0.000 0.477 630 A N 0.858 123.542 122.820 -0.227 0.000 2.479 630 A HA 0.516 4.812 4.320 -0.040 0.000 0.296 630 A C -1.019 176.268 177.584 -0.496 0.000 1.121 630 A CA -0.593 51.126 52.037 -0.530 0.000 0.743 630 A CB 1.716 20.386 19.000 -0.550 0.000 1.323 630 A HN 0.019 nan 8.150 nan 0.000 0.415 631 K N 1.090 121.192 120.400 -0.497 0.000 2.307 631 K HA 0.325 4.621 4.320 -0.040 0.000 0.263 631 K C -0.723 175.829 176.600 -0.079 0.000 0.973 631 K CA -0.210 55.950 56.287 -0.211 0.000 0.846 631 K CB 0.923 33.317 32.500 -0.177 0.000 1.100 631 K HN 0.731 nan 8.250 nan 0.000 0.438 632 E N 4.736 124.928 120.200 -0.014 0.000 2.238 632 E HA -0.015 4.311 4.350 -0.040 0.000 0.264 632 E C 0.457 177.006 176.600 -0.085 0.000 1.136 632 E CA 0.033 56.383 56.400 -0.084 0.000 0.929 632 E CB 0.410 30.098 29.700 -0.019 0.000 1.010 632 E HN 0.587 nan 8.360 nan 0.000 0.440 633 I N 2.280 122.780 120.570 -0.116 0.000 2.368 633 I HA 0.138 4.284 4.170 -0.040 0.000 0.238 633 I C 1.139 177.223 176.117 -0.055 0.000 1.076 633 I CA 0.666 61.929 61.300 -0.060 0.000 1.397 633 I CB 0.112 38.089 38.000 -0.038 0.000 1.141 633 I HN 0.616 nan 8.210 nan 0.000 0.430 634 G N -0.140 108.620 108.800 -0.068 0.000 2.317 634 G HA2 -0.020 3.916 3.960 -0.040 0.000 0.445 634 G HA3 -0.020 3.916 3.960 -0.040 0.000 0.445 634 G C -0.365 174.541 174.900 0.010 0.000 1.486 634 G CA -0.403 44.673 45.100 -0.039 0.000 0.991 634 G HN 0.137 nan 8.290 nan 0.000 0.660 635 N N -0.931 117.799 118.700 0.050 0.000 2.829 635 N HA -0.161 4.555 4.740 -0.040 0.000 0.250 635 N C 1.460 177.008 175.510 0.064 0.000 1.090 635 N CA 2.814 55.895 53.050 0.052 0.000 0.781 635 N CB -1.033 37.490 38.487 0.060 0.000 1.124 635 N HN 2.653 nan 8.380 nan 0.000 0.559 636 G N -0.949 107.890 108.800 0.064 0.000 2.149 636 G HA2 -0.303 3.633 3.960 -0.040 0.000 0.235 636 G HA3 -0.303 3.633 3.960 -0.040 0.000 0.235 636 G C 0.146 175.148 174.900 0.170 0.000 1.018 636 G CA 0.377 45.567 45.100 0.150 0.000 0.728 636 G HN 0.520 nan 8.290 nan 0.000 0.508 637 C N 0.004 119.296 119.300 -0.014 0.000 2.382 637 C HA 0.796 5.232 4.460 -0.040 0.000 0.327 637 C C 0.106 174.893 174.990 -0.340 0.000 1.250 637 C CA -0.873 58.124 59.018 -0.034 0.000 1.707 637 C CB 0.285 28.066 27.740 0.068 0.000 2.272 637 C HN 0.334 nan 8.230 nan 0.000 0.506 638 F N 1.719 121.665 119.950 -0.006 0.000 2.458 638 F HA 0.468 4.971 4.527 -0.040 0.000 0.336 638 F C 0.335 175.959 175.800 -0.294 0.000 1.114 638 F CA -0.477 57.392 58.000 -0.219 0.000 0.987 638 F CB 0.998 39.754 39.000 -0.407 0.000 1.130 638 F HN 0.534 nan 8.300 nan 0.000 0.458 639 E N 3.535 123.648 120.200 -0.145 0.000 2.133 639 E HA 0.386 4.712 4.350 -0.040 0.000 0.274 639 E C -1.279 175.169 176.600 -0.253 0.000 0.930 639 E CA -0.641 55.690 56.400 -0.115 0.000 0.770 639 E CB 0.828 30.500 29.700 -0.046 0.000 1.104 639 E HN 0.405 nan 8.360 nan 0.000 0.403 640 F N 2.882 122.820 119.950 -0.020 0.000 2.459 640 F HA 0.110 4.613 4.527 -0.040 0.000 0.346 640 F C 0.842 176.660 175.800 0.029 0.000 1.128 640 F CA 0.094 58.104 58.000 0.016 0.000 1.268 640 F CB 0.453 39.579 39.000 0.210 0.000 1.161 640 F HN 0.634 nan 8.300 nan 0.000 0.583 641 Y N -0.505 120.023 120.300 0.380 0.000 2.490 641 Y HA -0.059 4.467 4.550 -0.040 0.000 0.285 641 Y C 1.713 177.802 175.900 0.315 0.000 1.117 641 Y CA 0.611 58.863 58.100 0.252 0.000 1.262 641 Y CB -0.036 38.512 38.460 0.146 0.000 1.043 641 Y HN 0.671 nan 8.280 nan 0.000 0.553 642 H N -2.586 116.694 119.070 0.350 0.000 2.672 642 H HA 0.308 4.840 4.556 -0.040 0.000 0.277 642 H C -0.338 175.076 175.328 0.144 0.000 1.074 642 H CA -0.666 55.524 56.048 0.237 0.000 1.173 642 H CB 0.317 30.235 29.762 0.258 0.000 1.558 642 H HN -0.304 nan 8.280 nan 0.000 0.539 643 K N 1.219 121.678 120.400 0.098 0.000 5.934 643 K HA -0.189 4.107 4.320 -0.040 0.000 0.500 643 K C -0.400 176.011 176.600 -0.315 0.000 1.231 643 K CA 0.840 57.083 56.287 -0.074 0.000 1.388 643 K CB -2.172 30.331 32.500 0.005 0.000 1.841 643 K HN 0.681 nan 8.250 nan 0.000 0.357 644 c N 2.172 120.484 118.600 -0.481 0.000 2.455 644 c HA 0.706 5.252 4.570 -0.040 0.000 0.320 644 c C 0.470 174.350 174.090 -0.351 0.000 1.226 644 c CA -0.898 55.102 56.329 -0.548 0.000 1.569 644 c CB 1.363 43.376 42.510 -0.828 0.000 2.200 644 c HN 0.773 nan 8.230 nan 0.000 0.491 645 D N 2.353 122.605 120.400 -0.246 0.000 2.451 645 D HA 0.153 4.769 4.640 -0.040 0.000 0.259 645 D C 0.444 176.647 176.300 -0.161 0.000 1.201 645 D CA -0.215 53.688 54.000 -0.162 0.000 1.028 645 D CB 0.339 41.066 40.800 -0.122 0.000 1.095 645 D HN 0.579 nan 8.370 nan 0.000 0.539 646 D N -0.600 119.728 120.400 -0.121 0.000 2.311 646 D HA -0.072 4.544 4.640 -0.040 0.000 0.212 646 D C 1.649 177.860 176.300 -0.149 0.000 0.972 646 D CA 1.343 55.256 54.000 -0.145 0.000 0.887 646 D CB -0.250 40.496 40.800 -0.091 0.000 0.915 646 D HN 0.521 nan 8.370 nan 0.000 0.497 647 A N -0.025 122.720 122.820 -0.124 0.000 1.898 647 A HA -0.110 4.186 4.320 -0.040 0.000 0.214 647 A C 2.444 179.961 177.584 -0.111 0.000 1.183 647 A CA 1.141 53.114 52.037 -0.108 0.000 0.622 647 A CB -0.937 18.008 19.000 -0.093 0.000 0.824 647 A HN 0.455 nan 8.150 nan 0.000 0.444 648 c N -0.318 118.208 118.600 -0.124 0.000 2.453 648 c HA -0.095 4.452 4.570 -0.040 0.000 0.277 648 c C 2.607 176.645 174.090 -0.087 0.000 1.262 648 c CA 1.572 57.849 56.329 -0.087 0.000 1.718 648 c CB -1.122 41.315 42.510 -0.122 0.000 2.031 648 c HN 0.542 nan 8.230 nan 0.000 0.480 649 M N 1.149 120.639 119.600 -0.184 0.000 2.106 649 M HA -0.144 4.312 4.480 -0.040 0.000 0.259 649 M C 2.025 178.197 176.300 -0.214 0.000 1.068 649 M CA 2.300 57.466 55.300 -0.222 0.000 1.100 649 M CB -1.665 30.714 32.600 -0.368 0.000 1.351 649 M HN 0.648 nan 8.290 nan 0.000 0.404 650 E N 0.521 120.607 120.200 -0.190 0.000 2.208 650 E HA -0.094 4.232 4.350 -0.040 0.000 0.193 650 E C 1.902 178.437 176.600 -0.109 0.000 0.988 650 E CA 1.539 57.842 56.400 -0.162 0.000 0.828 650 E CB -0.106 29.517 29.700 -0.128 0.000 0.763 650 E HN 0.517 nan 8.360 nan 0.000 0.478 651 S N -0.929 114.733 115.700 -0.062 0.000 2.406 651 S HA -0.090 4.356 4.470 -0.040 0.000 0.228 651 S C 1.997 176.611 174.600 0.024 0.000 1.020 651 S CA 1.031 59.228 58.200 -0.005 0.000 0.965 651 S CB -0.484 62.733 63.200 0.028 0.000 0.798 651 S HN 0.123 nan 8.310 nan 0.000 0.488 652 V N 3.800 123.715 119.914 0.002 0.000 2.283 652 V HA -0.129 3.967 4.120 -0.040 0.000 0.243 652 V C 2.866 178.865 176.094 -0.157 0.000 1.039 652 V CA 2.035 64.309 62.300 -0.044 0.000 1.016 652 V CB -0.919 30.858 31.823 -0.078 0.000 0.650 652 V HN 0.703 nan 8.190 nan 0.000 0.449 653 R N 1.030 121.318 120.500 -0.353 0.000 2.316 653 R HA -0.042 4.274 4.340 -0.040 0.000 0.202 653 R C 1.709 177.876 176.300 -0.221 0.000 1.029 653 R CA 1.426 57.129 56.100 -0.662 0.000 1.018 653 R CB -0.535 29.054 30.300 -1.186 0.000 0.888 653 R HN 0.513 nan 8.270 nan 0.000 0.471 654 N N 0.313 118.944 118.700 -0.115 0.000 2.325 654 N HA -0.003 4.713 4.740 -0.040 0.000 0.182 654 N C 0.700 176.215 175.510 0.009 0.000 1.088 654 N CA 0.939 53.970 53.050 -0.032 0.000 0.879 654 N CB 0.830 39.295 38.487 -0.036 0.000 0.983 654 N HN 0.478 nan 8.380 nan 0.000 0.471 655 G N 0.232 109.041 108.800 0.015 0.000 2.175 655 G HA2 -0.318 3.618 3.960 -0.040 0.000 0.244 655 G HA3 -0.318 3.618 3.960 -0.040 0.000 0.244 655 G C 0.932 175.863 174.900 0.051 0.000 0.982 655 G CA 1.112 46.237 45.100 0.042 0.000 0.641 655 G HN 0.524 nan 8.290 nan 0.000 0.527 656 T N -3.613 110.970 114.554 0.048 0.000 2.983 656 T HA 0.170 4.496 4.350 -0.040 0.000 0.250 656 T C 1.680 176.424 174.700 0.073 0.000 1.037 656 T CA 1.096 63.219 62.100 0.039 0.000 1.142 656 T CB -0.043 68.826 68.868 0.001 0.000 0.876 656 T HN 1.288 nan 8.240 nan 0.000 0.455 657 Y N 2.973 123.252 120.300 -0.034 0.000 1.614 657 Y HA -0.446 4.080 4.550 -0.040 0.000 0.187 657 Y C 0.200 176.087 175.900 -0.023 0.000 0.716 657 Y CA 2.416 60.506 58.100 -0.017 0.000 1.184 657 Y CB -1.364 37.105 38.460 0.015 0.000 0.585 657 Y HN 0.626 nan 8.280 nan 0.000 0.762 658 D N -1.961 118.322 120.400 -0.196 0.000 7.320 658 D HA -0.156 4.460 4.640 -0.040 0.000 0.246 658 D C -1.256 174.854 176.300 -0.318 0.000 2.057 658 D CA 1.400 55.279 54.000 -0.201 0.000 1.893 658 D CB -1.308 39.386 40.800 -0.176 0.000 0.755 658 D HN 0.672 nan 8.370 nan 0.000 0.463 659 Y N 1.555 121.739 120.300 -0.194 0.000 2.406 659 Y HA 0.005 4.531 4.550 -0.040 0.000 0.287 659 Y C -1.935 173.962 175.900 -0.005 0.000 1.134 659 Y CA -0.700 57.316 58.100 -0.139 0.000 1.738 659 Y CB -0.097 38.203 38.460 -0.267 0.000 1.171 659 Y HN 0.328 nan 8.280 nan 0.000 0.440 660 P HA -0.173 nan 4.420 nan 0.000 0.216 660 P C 0.470 177.784 177.300 0.025 0.000 1.167 660 P CA 2.866 66.013 63.100 0.079 0.000 0.933 660 P CB 0.253 31.980 31.700 0.045 0.000 0.793 661 K N 0.000 120.373 120.400 -0.045 0.000 2.780 661 K HA 0.000 4.296 4.320 -0.040 0.000 0.191 661 K CA 0.000 nan 56.287 nan 0.000 0.838 661 K CB 0.000 nan 32.500 nan 0.000 1.064 661 K HN 0.000 nan 8.250 nan 0.000 0.543