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_M 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 4.028 3.960 0.113 0.000 0.244 501 G C 0.000 174.884 174.900 -0.026 0.000 0.946 501 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 502 L N -0.678 120.515 121.223 -0.050 0.000 2.263 502 L HA 0.160 4.568 4.340 0.113 0.000 0.216 502 L C 1.817 178.386 176.870 -0.502 0.000 1.111 502 L CA 1.921 56.600 54.840 -0.268 0.000 0.773 502 L CB -0.564 41.293 42.059 -0.336 0.000 0.906 502 L HN 0.441 nan 8.230 nan 0.000 0.439 503 F N -1.421 118.522 119.950 -0.013 0.000 2.661 503 F HA 0.393 4.987 4.527 0.113 0.000 0.306 503 F C 1.753 177.568 175.800 0.025 0.000 1.094 503 F CA 0.182 58.186 58.000 0.006 0.000 1.254 503 F CB -0.342 38.654 39.000 -0.007 0.000 1.040 503 F HN 0.014 nan 8.300 nan 0.000 0.562 504 G N 0.970 109.824 108.800 0.090 0.000 2.296 504 G HA2 -0.279 3.749 3.960 0.113 0.000 0.282 504 G HA3 -0.279 3.749 3.960 0.113 0.000 0.282 504 G C 0.993 175.881 174.900 -0.019 0.000 1.014 504 G CA 0.624 45.760 45.100 0.060 0.000 0.812 504 G HN 0.575 nan 8.290 nan 0.000 0.508 505 A N -0.821 121.887 122.820 -0.187 0.000 1.944 505 A HA 0.637 5.025 4.320 0.113 0.000 0.209 505 A C 1.164 178.377 177.584 -0.618 0.000 1.328 505 A CA 0.595 52.205 52.037 -0.711 0.000 0.693 505 A CB 0.287 18.997 19.000 -0.483 0.000 0.994 505 A HN 0.614 nan 8.150 nan 0.000 0.485 506 I N 0.447 120.810 120.570 -0.345 0.000 2.471 506 I HA 0.312 4.550 4.170 0.113 0.000 0.286 506 I C 1.221 177.208 176.117 -0.216 0.000 1.079 506 I CA 0.542 61.674 61.300 -0.280 0.000 1.398 506 I CB 0.992 38.874 38.000 -0.197 0.000 1.403 506 I HN 0.586 nan 8.210 nan 0.000 0.530 507 A N 4.409 127.102 122.820 -0.212 0.000 2.826 507 A HA -0.172 4.216 4.320 0.113 0.000 0.274 507 A C 0.890 178.389 177.584 -0.141 0.000 1.443 507 A CA 1.111 53.057 52.037 -0.152 0.000 0.833 507 A CB -2.096 16.838 19.000 -0.110 0.000 1.023 507 A HN 1.016 nan 8.150 nan 0.000 0.600 508 G N -1.165 107.511 108.800 -0.207 0.000 3.054 508 G HA2 0.499 4.527 3.960 0.113 0.000 0.201 508 G HA3 0.499 4.527 3.960 0.113 0.000 0.201 508 G C 0.697 175.521 174.900 -0.128 0.000 1.694 508 G CA 0.322 45.329 45.100 -0.155 0.000 0.742 508 G HN 1.072 nan 8.290 nan 0.000 0.790 509 F N 0.367 120.238 119.950 -0.132 0.000 2.456 509 F HA 0.477 5.072 4.527 0.114 0.000 0.298 509 F C 0.839 176.530 175.800 -0.180 0.000 1.104 509 F CA -0.263 57.642 58.000 -0.158 0.000 1.435 509 F CB -0.155 38.724 39.000 -0.202 0.000 1.078 509 F HN -0.131 nan 8.300 nan 0.000 0.546 510 I N 1.850 122.051 120.570 -0.615 0.000 2.310 510 I HA 0.143 4.381 4.170 0.113 0.000 0.287 510 I C 0.719 176.656 176.117 -0.300 0.000 1.073 510 I CA -0.142 60.911 61.300 -0.412 0.000 1.216 510 I CB 0.961 38.624 38.000 -0.561 0.000 1.415 510 I HN 0.157 nan 8.210 nan 0.000 0.480 511 E N 3.654 123.754 120.200 -0.167 0.000 2.110 511 E HA -0.040 4.378 4.350 0.113 0.000 0.193 511 E C 1.123 177.643 176.600 -0.132 0.000 0.988 511 E CA 0.714 57.040 56.400 -0.124 0.000 0.804 511 E CB 0.241 29.904 29.700 -0.061 0.000 0.745 511 E HN 0.794 nan 8.360 nan 0.000 0.458 512 G N -0.941 107.773 108.800 -0.142 0.000 2.798 512 G HA2 0.579 4.607 3.960 0.113 0.000 0.286 512 G HA3 0.579 4.607 3.960 0.113 0.000 0.286 512 G C -0.656 174.098 174.900 -0.242 0.000 1.389 512 G CA -0.342 44.675 45.100 -0.138 0.000 0.894 512 G HN 0.187 nan 8.290 nan 0.000 0.488 513 G N -1.835 106.846 108.800 -0.198 0.000 2.601 513 G HA2 0.539 4.567 3.960 0.113 0.000 0.317 513 G HA3 0.539 4.567 3.960 0.113 0.000 0.317 513 G C -1.424 173.413 174.900 -0.105 0.000 1.246 513 G CA -0.653 44.279 45.100 -0.281 0.000 1.012 513 G HN 0.379 nan 8.290 nan 0.000 0.494 514 W N 1.163 122.397 121.300 -0.110 0.000 2.362 514 W HA 0.352 5.080 4.660 0.114 0.000 0.316 514 W C 1.160 177.540 176.519 -0.231 0.000 1.024 514 W CA -1.052 56.178 57.345 -0.191 0.000 1.270 514 W CB 0.686 29.975 29.460 -0.285 0.000 1.273 514 W HN 0.694 nan 8.180 nan 0.000 0.424 515 T N -1.405 113.159 114.554 0.017 0.000 2.995 515 T HA -0.064 4.354 4.350 0.113 0.000 0.269 515 T C 1.994 176.609 174.700 -0.143 0.000 1.091 515 T CA 1.369 63.441 62.100 -0.047 0.000 1.128 515 T CB -0.026 68.827 68.868 -0.026 0.000 0.891 515 T HN 0.417 nan 8.240 nan 0.000 0.492 516 G N 1.436 110.048 108.800 -0.314 0.000 2.446 516 G HA2 -0.082 3.946 3.960 0.113 0.000 0.217 516 G HA3 -0.082 3.946 3.960 0.113 0.000 0.217 516 G C 0.701 175.221 174.900 -0.633 0.000 1.168 516 G CA 0.320 45.061 45.100 -0.599 0.000 0.771 516 G HN 0.579 nan 8.290 nan 0.000 0.551 517 M N 1.758 120.946 119.600 -0.687 0.000 2.251 517 M HA 0.349 4.897 4.480 0.113 0.000 0.346 517 M C 0.628 176.887 176.300 -0.068 0.000 1.499 517 M CA 0.090 55.257 55.300 -0.222 0.000 1.128 517 M CB 0.412 33.066 32.600 0.090 0.000 1.809 517 M HN 0.326 nan 8.290 nan 0.000 0.464 518 I N 0.609 121.160 120.570 -0.032 0.000 4.338 518 I HA 0.224 4.462 4.170 0.113 0.000 0.329 518 I C 0.489 176.589 176.117 -0.029 0.000 1.378 518 I CA -0.314 60.968 61.300 -0.030 0.000 1.170 518 I CB 0.208 38.189 38.000 -0.032 0.000 1.206 518 I HN 0.492 nan 8.210 nan 0.000 0.432 519 D N 1.700 122.099 120.400 -0.003 0.000 2.348 519 D HA 0.282 4.990 4.640 0.113 0.000 0.211 519 D C 0.995 177.255 176.300 -0.066 0.000 0.998 519 D CA 0.687 54.677 54.000 -0.018 0.000 0.873 519 D CB 0.811 41.627 40.800 0.027 0.000 0.925 519 D HN 0.478 nan 8.370 nan 0.000 0.524 520 G N -0.887 107.868 108.800 -0.075 0.000 2.554 520 G HA2 0.209 4.237 3.960 0.113 0.000 0.306 520 G HA3 0.209 4.237 3.960 0.113 0.000 0.306 520 G C -0.929 173.892 174.900 -0.133 0.000 1.320 520 G CA -0.689 44.311 45.100 -0.166 0.000 0.800 520 G HN -0.101 nan 8.290 nan 0.000 0.481 521 W N -0.358 120.714 121.300 -0.380 0.000 2.539 521 W HA 0.306 5.033 4.660 0.113 0.000 0.281 521 W C 0.236 176.369 176.519 -0.644 0.000 1.220 521 W CA 0.460 57.410 57.345 -0.657 0.000 1.332 521 W CB -0.325 28.466 29.460 -1.115 0.000 1.095 521 W HN 0.361 nan 8.180 nan 0.000 0.571 522 Y N -0.685 119.711 120.300 0.161 0.000 2.524 522 Y HA 0.730 5.348 4.550 0.113 0.000 0.344 522 Y C 0.767 176.670 175.900 0.004 0.000 1.012 522 Y CA -0.678 57.428 58.100 0.010 0.000 1.068 522 Y CB 1.610 40.051 38.460 -0.031 0.000 1.249 522 Y HN -0.135 nan 8.280 nan 0.000 0.468 523 G N 0.133 108.984 108.800 0.085 0.000 2.341 523 G HA2 0.438 4.466 3.960 0.113 0.000 0.299 523 G HA3 0.438 4.466 3.960 0.113 0.000 0.299 523 G C -2.498 172.422 174.900 0.034 0.000 1.274 523 G CA -0.997 44.102 45.100 -0.001 0.000 0.853 523 G HN 0.393 nan 8.290 nan 0.000 0.493 524 Y N -0.582 120.038 120.300 0.532 0.000 2.468 524 Y HA 0.674 5.292 4.550 0.114 0.000 0.342 524 Y C 0.949 177.131 175.900 0.470 0.000 1.021 524 Y CA -0.735 57.682 58.100 0.530 0.000 1.079 524 Y CB 1.977 40.640 38.460 0.338 0.000 1.226 524 Y HN 0.786 nan 8.280 nan 0.000 0.460 525 H N 1.256 120.519 119.070 0.322 0.000 2.591 525 H HA 0.150 4.774 4.556 0.113 0.000 0.333 525 H C -0.287 175.105 175.328 0.106 0.000 1.222 525 H CA 1.871 57.821 56.048 -0.164 0.000 1.819 525 H CB 0.143 29.627 29.762 -0.463 0.000 1.581 525 H HN 0.748 nan 8.280 nan 0.000 0.682 526 H N -0.541 118.372 119.070 -0.261 0.000 6.034 526 H HA -0.141 4.483 4.556 0.113 0.000 0.818 526 H C -1.515 173.501 175.328 -0.520 0.000 1.826 526 H CA 0.281 56.183 56.048 -0.244 0.000 1.329 526 H CB -1.390 28.321 29.762 -0.085 0.000 4.284 526 H HN 0.667 nan 8.280 nan 0.000 0.647 527 Q N 4.285 123.846 119.800 -0.398 0.000 2.320 527 Q HA 0.378 4.786 4.340 0.113 0.000 0.268 527 Q C -1.212 174.709 176.000 -0.132 0.000 1.023 527 Q CA -0.772 54.792 55.803 -0.398 0.000 0.744 527 Q CB 1.507 30.084 28.738 -0.269 0.000 1.246 527 Q HN 0.613 nan 8.270 nan 0.000 0.462 528 N N 1.147 119.774 118.700 -0.122 0.000 2.592 528 N HA 0.125 4.933 4.740 0.113 0.000 0.292 528 N C 0.233 175.713 175.510 -0.050 0.000 1.260 528 N CA -0.346 52.689 53.050 -0.025 0.000 0.910 528 N CB 1.531 40.054 38.487 0.059 0.000 1.257 528 N HN 0.665 nan 8.380 nan 0.000 0.569 529 E N -0.412 119.764 120.200 -0.040 0.000 2.347 529 E HA -0.092 4.326 4.350 0.113 0.000 0.196 529 E C -0.128 176.451 176.600 -0.035 0.000 1.008 529 E CA 0.868 57.247 56.400 -0.036 0.000 0.852 529 E CB 0.208 29.888 29.700 -0.034 0.000 0.783 529 E HN 0.522 nan 8.360 nan 0.000 0.505 530 Q N -0.262 119.520 119.800 -0.030 0.000 2.201 530 Q HA 0.321 4.729 4.340 0.113 0.000 0.217 530 Q C 0.038 176.023 176.000 -0.025 0.000 0.860 530 Q CA 0.092 55.881 55.803 -0.023 0.000 0.984 530 Q CB 1.528 30.257 28.738 -0.015 0.000 1.095 530 Q HN 0.197 nan 8.270 nan 0.000 0.477 531 G N -0.026 108.738 108.800 -0.059 0.000 2.484 531 G HA2 -0.108 3.920 3.960 0.113 0.000 0.685 531 G HA3 -0.108 3.920 3.960 0.113 0.000 0.685 531 G C -0.650 174.105 174.900 -0.243 0.000 1.294 531 G CA -0.918 44.119 45.100 -0.105 0.000 0.879 531 G HN 0.064 nan 8.290 nan 0.000 0.646 532 S N -0.931 114.585 115.700 -0.307 0.000 2.655 532 S HA 0.917 5.455 4.470 0.113 0.000 0.265 532 S C 0.759 175.038 174.600 -0.536 0.000 1.240 532 S CA 0.558 58.421 58.200 -0.562 0.000 0.986 532 S CB 1.381 64.357 63.200 -0.373 0.000 0.985 532 S HN 2.216 nan 8.310 nan 0.000 0.562 533 G N -0.207 108.192 108.800 -0.670 0.000 2.404 533 G HA2 0.443 4.471 3.960 0.113 0.000 0.298 533 G HA3 0.443 4.471 3.960 0.113 0.000 0.298 533 G C -2.266 172.547 174.900 -0.145 0.000 1.577 533 G CA -0.829 44.116 45.100 -0.259 0.000 0.847 533 G HN 0.480 nan 8.290 nan 0.000 0.598 534 Y N 0.005 120.395 120.300 0.150 0.000 2.420 534 Y HA 0.737 5.356 4.550 0.114 0.000 0.334 534 Y C 0.639 176.659 175.900 0.200 0.000 1.094 534 Y CA -0.050 58.146 58.100 0.159 0.000 1.126 534 Y CB 2.534 41.023 38.460 0.048 0.000 1.217 534 Y HN 0.910 nan 8.280 nan 0.000 0.462 535 A N 1.499 124.581 122.820 0.436 0.000 2.455 535 A HA 0.823 5.211 4.320 0.113 0.000 0.300 535 A C -1.223 176.603 177.584 0.403 0.000 1.040 535 A CA -0.668 51.578 52.037 0.348 0.000 0.697 535 A CB 0.747 19.913 19.000 0.278 0.000 1.265 535 A HN 0.841 nan 8.150 nan 0.000 0.407 536 A N 1.202 124.192 122.820 0.283 0.000 2.340 536 A HA 0.557 4.945 4.320 0.113 0.000 0.268 536 A C -0.202 177.559 177.584 0.296 0.000 1.100 536 A CA -0.214 51.969 52.037 0.243 0.000 0.803 536 A CB 0.195 19.272 19.000 0.128 0.000 1.043 536 A HN 0.792 nan 8.150 nan 0.000 0.488 537 D N 1.284 121.853 120.400 0.283 0.000 2.374 537 D HA 0.155 4.863 4.640 0.113 0.000 0.240 537 D C 1.111 177.542 176.300 0.219 0.000 1.229 537 D CA 0.053 54.254 54.000 0.335 0.000 0.895 537 D CB 0.648 41.610 40.800 0.271 0.000 1.046 537 D HN 0.407 nan 8.370 nan 0.000 0.498 538 Q N 2.991 122.897 119.800 0.177 0.000 2.084 538 Q HA -0.184 4.224 4.340 0.113 0.000 0.202 538 Q C 1.517 177.586 176.000 0.115 0.000 0.978 538 Q CA 1.134 57.005 55.803 0.112 0.000 0.844 538 Q CB -0.129 28.658 28.738 0.083 0.000 0.898 538 Q HN 0.409 nan 8.270 nan 0.000 0.426 539 K N 1.069 121.549 120.400 0.133 0.000 1.991 539 K HA -0.129 4.259 4.320 0.113 0.000 0.212 539 K C 2.136 178.824 176.600 0.146 0.000 1.049 539 K CA 2.166 58.525 56.287 0.121 0.000 0.932 539 K CB -0.434 32.135 32.500 0.115 0.000 0.717 539 K HN 0.207 nan 8.250 nan 0.000 0.441 540 S N -1.012 114.800 115.700 0.186 0.000 2.371 540 S HA -0.102 4.436 4.470 0.113 0.000 0.224 540 S C 2.088 176.900 174.600 0.352 0.000 1.029 540 S CA 1.456 59.794 58.200 0.230 0.000 0.978 540 S CB -0.977 62.340 63.200 0.195 0.000 0.833 540 S HN 0.371 nan 8.310 nan 0.000 0.466 541 T N 2.035 116.784 114.554 0.326 0.000 2.684 541 T HA -0.170 4.248 4.350 0.113 0.000 0.267 541 T C 1.964 176.738 174.700 0.124 0.000 1.036 541 T CA 1.911 64.127 62.100 0.195 0.000 1.148 541 T CB -0.511 68.352 68.868 -0.008 0.000 0.863 541 T HN 0.440 nan 8.240 nan 0.000 0.436 542 Q N 1.409 121.264 119.800 0.092 0.000 2.020 542 Q HA -0.085 4.323 4.340 0.113 0.000 0.202 542 Q C 2.214 178.294 176.000 0.134 0.000 0.982 542 Q CA 1.524 57.367 55.803 0.065 0.000 0.838 542 Q CB -0.574 28.194 28.738 0.050 0.000 0.899 542 Q HN 0.347 nan 8.270 nan 0.000 0.423 543 N N 0.121 118.923 118.700 0.170 0.000 2.060 543 N HA -0.221 4.587 4.740 0.113 0.000 0.195 543 N C 1.496 177.189 175.510 0.306 0.000 1.028 543 N CA 1.784 54.954 53.050 0.200 0.000 0.861 543 N CB -0.727 37.873 38.487 0.188 0.000 1.029 543 N HN 0.414 nan 8.380 nan 0.000 0.428 544 A N 1.011 124.083 122.820 0.420 0.000 1.865 544 A HA -0.097 4.291 4.320 0.113 0.000 0.217 544 A C 2.408 180.361 177.584 0.614 0.000 1.191 544 A CA 1.198 53.625 52.037 0.650 0.000 0.623 544 A CB -0.795 18.677 19.000 0.787 0.000 0.826 544 A HN 0.254 nan 8.150 nan 0.000 0.444 545 I N 0.131 120.952 120.570 0.418 0.000 2.208 545 I HA -0.260 3.978 4.170 0.113 0.000 0.245 545 I C 1.751 177.978 176.117 0.185 0.000 1.097 545 I CA 1.544 62.986 61.300 0.237 0.000 1.363 545 I CB -0.444 37.515 38.000 -0.068 0.000 1.051 545 I HN 0.271 nan 8.210 nan 0.000 0.413 546 D N 0.772 121.260 120.400 0.148 0.000 2.178 546 D HA -0.127 4.581 4.640 0.113 0.000 0.201 546 D C 2.169 178.524 176.300 0.091 0.000 0.980 546 D CA 1.533 55.592 54.000 0.098 0.000 0.842 546 D CB -0.452 40.397 40.800 0.082 0.000 0.948 546 D HN 0.444 nan 8.370 nan 0.000 0.472 547 G N 1.147 110.024 108.800 0.127 0.000 2.404 547 G HA2 -0.150 3.878 3.960 0.113 0.000 0.214 547 G HA3 -0.150 3.878 3.960 0.113 0.000 0.214 547 G C 1.588 176.480 174.900 -0.013 0.000 1.189 547 G CA 0.103 45.210 45.100 0.011 0.000 0.789 547 G HN 0.121 nan 8.290 nan 0.000 0.533 548 I N 1.743 122.378 120.570 0.108 0.000 2.208 548 I HA -0.141 4.097 4.170 0.113 0.000 0.245 548 I C 2.912 179.083 176.117 0.091 0.000 1.097 548 I CA 1.480 62.848 61.300 0.113 0.000 1.363 548 I CB -1.629 36.550 38.000 0.299 0.000 1.051 548 I HN 0.102 nan 8.210 nan 0.000 0.413 549 T N 0.869 115.487 114.554 0.108 0.000 2.652 549 T HA -0.225 4.193 4.350 0.113 0.000 0.267 549 T C 1.786 176.506 174.700 0.034 0.000 1.039 549 T CA 2.050 64.191 62.100 0.068 0.000 1.153 549 T CB -0.458 68.445 68.868 0.058 0.000 0.863 549 T HN 0.284 nan 8.240 nan 0.000 0.428 550 N N 0.765 119.478 118.700 0.020 0.000 2.104 550 N HA -0.102 4.706 4.740 0.113 0.000 0.190 550 N C 1.765 177.268 175.510 -0.011 0.000 1.024 550 N CA 1.331 54.381 53.050 0.001 0.000 0.853 550 N CB -0.127 38.354 38.487 -0.011 0.000 1.008 550 N HN 0.352 nan 8.380 nan 0.000 0.424 551 K N -0.222 120.163 120.400 -0.025 0.000 2.009 551 K HA -0.098 4.290 4.320 0.113 0.000 0.210 551 K C 1.720 178.314 176.600 -0.011 0.000 1.049 551 K CA 1.372 57.637 56.287 -0.037 0.000 0.929 551 K CB -0.207 32.254 32.500 -0.065 0.000 0.714 551 K HN 0.019 nan 8.250 nan 0.000 0.440 552 V N 2.249 122.168 119.914 0.008 0.000 2.343 552 V HA -0.256 3.932 4.120 0.113 0.000 0.247 552 V C 1.901 178.000 176.094 0.009 0.000 1.051 552 V CA 1.885 64.194 62.300 0.016 0.000 1.036 552 V CB -0.616 31.226 31.823 0.032 0.000 0.654 552 V HN 0.415 nan 8.190 nan 0.000 0.451 553 N N 0.031 118.736 118.700 0.009 0.000 2.244 553 N HA -0.109 4.699 4.740 0.113 0.000 0.183 553 N C 2.078 177.589 175.510 0.002 0.000 1.016 553 N CA 1.544 54.597 53.050 0.005 0.000 0.866 553 N CB -0.302 38.188 38.487 0.006 0.000 0.980 553 N HN 0.403 nan 8.380 nan 0.000 0.430 554 S N 0.529 116.230 115.700 0.000 0.000 2.348 554 S HA -0.051 4.487 4.470 0.113 0.000 0.221 554 S C 2.241 176.844 174.600 0.006 0.000 1.033 554 S CA 0.801 59.002 58.200 0.001 0.000 1.010 554 S CB -0.325 62.872 63.200 -0.005 0.000 0.891 554 S HN 0.074 nan 8.310 nan 0.000 0.442 555 V N 1.820 121.738 119.914 0.005 0.000 2.490 555 V HA -0.150 4.038 4.120 0.113 0.000 0.250 555 V C 1.885 177.982 176.094 0.004 0.000 1.061 555 V CA 1.522 63.828 62.300 0.011 0.000 1.064 555 V CB -0.659 31.170 31.823 0.010 0.000 0.670 555 V HN 0.442 nan 8.190 nan 0.000 0.461 556 I N -0.328 120.239 120.570 -0.004 0.000 2.556 556 I HA -0.089 4.149 4.170 0.113 0.000 0.251 556 I C 2.560 178.665 176.117 -0.019 0.000 1.105 556 I CA 1.199 62.489 61.300 -0.017 0.000 1.436 556 I CB -0.400 37.591 38.000 -0.015 0.000 1.139 556 I HN 0.350 nan 8.210 nan 0.000 0.438 557 E N 1.865 122.060 120.200 -0.009 0.000 2.150 557 E HA -0.213 4.205 4.350 0.113 0.000 0.193 557 E C 1.754 178.353 176.600 -0.002 0.000 0.985 557 E CA 1.029 57.425 56.400 -0.006 0.000 0.814 557 E CB 0.122 29.822 29.700 -0.000 0.000 0.752 557 E HN 0.221 nan 8.360 nan 0.000 0.466 558 K N 0.173 120.576 120.400 0.006 0.000 2.365 558 K HA 0.028 4.416 4.320 0.113 0.000 0.199 558 K C 0.862 177.475 176.600 0.021 0.000 1.045 558 K CA 0.176 56.474 56.287 0.019 0.000 0.962 558 K CB -0.144 32.374 32.500 0.030 0.000 0.759 558 K HN 0.278 nan 8.250 nan 0.000 0.469 559 M N 2.282 121.879 119.600 -0.006 0.000 2.364 559 M HA -0.034 4.514 4.480 0.113 0.000 0.342 559 M C 0.183 176.453 176.300 -0.051 0.000 1.601 559 M CA 0.027 55.301 55.300 -0.043 0.000 1.156 559 M CB -0.277 32.251 32.600 -0.119 0.000 1.912 559 M HN -0.111 nan 8.290 nan 0.000 0.460 560 N N 3.869 122.556 118.700 -0.021 0.000 2.454 560 N HA -0.003 4.805 4.740 0.113 0.000 0.285 560 N C -0.572 174.846 175.510 -0.154 0.000 1.233 560 N CA 0.143 53.192 53.050 -0.001 0.000 1.036 560 N CB 0.176 38.718 38.487 0.092 0.000 1.423 560 N HN 0.537 nan 8.380 nan 0.000 0.495 561 T N 0.982 115.435 114.554 -0.168 0.000 2.849 561 T HA -0.070 4.348 4.350 0.113 0.000 0.289 561 T C 0.805 175.092 174.700 -0.689 0.000 1.010 561 T CA -0.133 61.785 62.100 -0.302 0.000 1.161 561 T CB 0.357 69.123 68.868 -0.171 0.000 0.989 561 T HN 0.447 nan 8.240 nan 0.000 0.523 562 Q N 1.170 120.500 119.800 -0.784 0.000 2.714 562 Q HA 0.126 4.534 4.340 0.113 0.000 0.269 562 Q C -0.515 174.863 176.000 -1.037 0.000 1.189 562 Q CA 0.616 55.728 55.803 -1.152 0.000 1.039 562 Q CB 0.039 28.460 28.738 -0.528 0.000 1.339 562 Q HN 0.827 nan 8.270 nan 0.000 0.537 563 F N -1.380 118.552 119.950 -0.030 0.000 2.971 563 F HA 0.312 4.905 4.527 0.109 0.000 0.373 563 F C -0.371 175.421 175.800 -0.013 0.000 1.288 563 F CA -0.859 57.129 58.000 -0.020 0.000 1.204 563 F CB -0.102 38.889 39.000 -0.015 0.000 1.852 563 F HN 0.437 nan 8.300 nan 0.000 0.624 564 T N 0.993 115.601 114.554 0.091 0.000 0.541 564 T HA 0.255 4.673 4.350 0.113 0.000 0.774 564 T C -0.395 174.347 174.700 0.070 0.000 0.992 564 T CA 0.587 62.725 62.100 0.063 0.000 4.077 564 T CB -0.759 68.148 68.868 0.065 0.000 2.303 564 T HN 2.358 nan 8.240 nan 0.000 0.398 565 A N -0.837 122.012 122.820 0.049 0.000 2.350 565 A HA 0.446 4.834 4.320 0.113 0.000 0.656 565 A C -0.099 177.507 177.584 0.037 0.000 0.164 565 A CA -0.160 51.911 52.037 0.056 0.000 0.135 565 A CB -0.840 18.212 19.000 0.086 0.000 3.788 565 A HN 1.948 nan 8.150 nan 0.000 0.531 566 V N 0.704 120.640 119.914 0.037 0.000 6.597 566 V HA 1.017 5.205 4.120 0.113 0.000 0.271 566 V C 1.321 177.444 176.094 0.048 0.000 1.646 566 V CA 0.052 62.369 62.300 0.029 0.000 0.583 566 V CB 0.141 31.970 31.823 0.010 0.000 1.516 566 V HN 2.246 nan 8.190 nan 0.000 0.369 567 G N -1.009 107.813 108.800 0.037 0.000 3.042 567 G HA2 0.709 4.737 3.960 0.113 0.000 0.278 567 G HA3 0.709 4.737 3.960 0.113 0.000 0.278 567 G C -1.486 173.413 174.900 -0.001 0.000 1.371 567 G CA -0.628 44.502 45.100 0.051 0.000 1.009 567 G HN 0.483 nan 8.290 nan 0.000 0.523 568 K N -0.581 119.799 120.400 -0.032 0.000 2.331 568 K HA 0.586 4.974 4.320 0.113 0.000 0.238 568 K C -0.644 175.726 176.600 -0.384 0.000 1.058 568 K CA -0.609 55.537 56.287 -0.235 0.000 0.871 568 K CB 1.697 33.998 32.500 -0.333 0.000 1.292 568 K HN 0.505 nan 8.250 nan 0.000 0.470 569 E N 0.985 120.811 120.200 -0.624 0.000 2.199 569 E HA 0.407 4.825 4.350 0.113 0.000 0.265 569 E C -1.060 175.116 176.600 -0.706 0.000 0.882 569 E CA -0.528 55.588 56.400 -0.473 0.000 0.759 569 E CB 1.253 30.817 29.700 -0.227 0.000 1.148 569 E HN 0.214 nan 8.360 nan 0.000 0.412 570 F N 1.612 121.567 119.950 0.008 0.000 2.546 570 F HA 0.256 4.814 4.527 0.052 0.000 0.320 570 F C 0.717 176.520 175.800 0.005 0.000 1.076 570 F CA -1.197 56.807 58.000 0.006 0.000 0.928 570 F CB 1.182 40.185 39.000 0.005 0.000 1.189 570 F HN 0.412 nan 8.300 nan 0.000 0.465 571 N N 0.071 118.881 118.700 0.184 0.000 2.322 571 N HA 0.089 4.897 4.740 0.113 0.000 0.270 571 N C 0.340 175.905 175.510 0.092 0.000 1.286 571 N CA -0.194 52.918 53.050 0.104 0.000 0.948 571 N CB 0.029 38.557 38.487 0.068 0.000 1.164 571 N HN 0.680 nan 8.380 nan 0.000 0.551 572 N N -1.421 117.313 118.700 0.056 0.000 2.512 572 N HA -0.046 4.762 4.740 0.113 0.000 0.183 572 N C 0.631 176.158 175.510 0.029 0.000 1.073 572 N CA 0.569 53.643 53.050 0.039 0.000 0.911 572 N CB -0.120 38.383 38.487 0.027 0.000 0.964 572 N HN 0.415 nan 8.380 nan 0.000 0.447 573 L N -0.055 121.188 121.223 0.033 0.000 2.818 573 L HA 0.247 4.655 4.340 0.113 0.000 0.243 573 L C 0.117 176.997 176.870 0.017 0.000 1.185 573 L CA 0.147 54.999 54.840 0.020 0.000 0.988 573 L CB 0.148 42.219 42.059 0.020 0.000 1.292 573 L HN 0.246 nan 8.230 nan 0.000 0.519 574 E N -0.331 119.885 120.200 0.026 0.000 3.167 574 E HA 0.067 4.485 4.350 0.113 0.000 0.210 574 E C 0.998 177.541 176.600 -0.095 0.000 1.004 574 E CA -0.221 56.173 56.400 -0.010 0.000 1.256 574 E CB 0.753 30.510 29.700 0.094 0.000 1.193 574 E HN 0.070 nan 8.360 nan 0.000 0.448 575 R N 1.267 121.726 120.500 -0.067 0.000 2.092 575 R HA -0.045 4.363 4.340 0.113 0.000 0.231 575 R C 1.751 177.966 176.300 -0.141 0.000 1.119 575 R CA 1.674 57.724 56.100 -0.083 0.000 0.970 575 R CB 0.061 30.335 30.300 -0.044 0.000 0.864 575 R HN 0.100 nan 8.270 nan 0.000 0.440 576 R N -0.314 120.108 120.500 -0.131 0.000 2.075 576 R HA -0.002 4.406 4.340 0.113 0.000 0.232 576 R C 2.308 178.482 176.300 -0.210 0.000 1.126 576 R CA 1.830 57.848 56.100 -0.136 0.000 0.963 576 R CB -0.414 29.828 30.300 -0.095 0.000 0.858 576 R HN 0.261 nan 8.270 nan 0.000 0.435 577 I N 0.498 120.887 120.570 -0.301 0.000 2.315 577 I HA -0.224 4.014 4.170 0.113 0.000 0.248 577 I C 2.503 178.151 176.117 -0.782 0.000 1.117 577 I CA 1.140 62.157 61.300 -0.471 0.000 1.404 577 I CB -0.348 37.342 38.000 -0.517 0.000 1.071 577 I HN 0.262 nan 8.210 nan 0.000 0.419 578 E N 1.399 121.057 120.200 -0.904 0.000 2.070 578 E HA -0.268 4.150 4.350 0.113 0.000 0.197 578 E C 1.884 178.322 176.600 -0.271 0.000 1.004 578 E CA 1.580 57.577 56.400 -0.672 0.000 0.805 578 E CB 0.060 29.619 29.700 -0.235 0.000 0.744 578 E HN 0.440 nan 8.360 nan 0.000 0.451 579 N N 0.644 119.221 118.700 -0.206 0.000 2.270 579 N HA -0.124 4.684 4.740 0.113 0.000 0.181 579 N C 1.880 177.323 175.510 -0.112 0.000 1.016 579 N CA 0.446 53.426 53.050 -0.117 0.000 0.870 579 N CB -0.267 38.165 38.487 -0.093 0.000 0.979 579 N HN 0.259 nan 8.380 nan 0.000 0.431 580 L N 1.009 122.144 121.223 -0.147 0.000 2.017 580 L HA -0.199 4.209 4.340 0.113 0.000 0.208 580 L C 1.998 178.813 176.870 -0.091 0.000 1.073 580 L CA 1.484 56.254 54.840 -0.117 0.000 0.745 580 L CB -0.366 41.617 42.059 -0.125 0.000 0.894 580 L HN 0.116 nan 8.230 nan 0.000 0.432 581 N N 0.497 119.147 118.700 -0.084 0.000 2.069 581 N HA -0.297 4.511 4.740 0.113 0.000 0.191 581 N C 1.891 177.404 175.510 0.004 0.000 1.031 581 N CA 1.941 55.001 53.050 0.016 0.000 0.852 581 N CB -0.160 38.421 38.487 0.155 0.000 1.018 581 N HN 0.197 nan 8.380 nan 0.000 0.423 582 K N 0.663 121.058 120.400 -0.008 0.000 2.032 582 K HA -0.219 4.169 4.320 0.113 0.000 0.209 582 K C 2.002 178.576 176.600 -0.044 0.000 1.048 582 K CA 1.449 57.732 56.287 -0.007 0.000 0.927 582 K CB -0.201 32.294 32.500 -0.008 0.000 0.712 582 K HN 0.165 nan 8.250 nan 0.000 0.441 583 K N 0.397 120.755 120.400 -0.070 0.000 2.063 583 K HA -0.130 4.258 4.320 0.113 0.000 0.208 583 K C 1.859 178.361 176.600 -0.163 0.000 1.048 583 K CA 1.440 57.669 56.287 -0.097 0.000 0.928 583 K CB -0.005 32.438 32.500 -0.095 0.000 0.713 583 K HN 0.002 nan 8.250 nan 0.000 0.442 584 V N 1.894 121.692 119.914 -0.193 0.000 2.261 584 V HA -0.252 3.936 4.120 0.113 0.000 0.246 584 V C 1.819 177.648 176.094 -0.442 0.000 1.047 584 V CA 2.187 64.258 62.300 -0.381 0.000 1.015 584 V CB -0.475 31.195 31.823 -0.255 0.000 0.642 584 V HN 0.425 nan 8.190 nan 0.000 0.446 585 D N -0.113 120.202 120.400 -0.143 0.000 2.117 585 D HA -0.146 4.562 4.640 0.113 0.000 0.198 585 D C 1.920 178.237 176.300 0.028 0.000 0.982 585 D CA 1.355 55.364 54.000 0.015 0.000 0.828 585 D CB -0.351 40.494 40.800 0.075 0.000 0.967 585 D HN 0.408 nan 8.370 nan 0.000 0.464 586 D N 0.074 120.463 120.400 -0.018 0.000 2.178 586 D HA -0.064 4.644 4.640 0.113 0.000 0.202 586 D C 2.119 178.414 176.300 -0.009 0.000 0.974 586 D CA 1.006 55.009 54.000 0.005 0.000 0.841 586 D CB -0.493 40.300 40.800 -0.012 0.000 0.953 586 D HN 0.241 nan 8.370 nan 0.000 0.478 587 G N 0.156 108.893 108.800 -0.106 0.000 2.433 587 G HA2 -0.244 3.784 3.960 0.113 0.000 0.216 587 G HA3 -0.244 3.784 3.960 0.113 0.000 0.216 587 G C 1.604 176.508 174.900 0.006 0.000 1.186 587 G CA 0.202 45.224 45.100 -0.129 0.000 0.779 587 G HN 0.275 nan 8.290 nan 0.000 0.543 588 F N 0.096 120.089 119.950 0.071 0.000 2.161 588 F HA -0.070 4.507 4.527 0.085 0.000 0.300 588 F C 2.517 178.440 175.800 0.205 0.000 1.089 588 F CA 0.499 58.582 58.000 0.139 0.000 1.282 588 F CB -0.199 38.938 39.000 0.228 0.000 1.010 588 F HN 0.155 nan 8.300 nan 0.000 0.485 589 L N 0.633 122.059 121.223 0.340 0.000 2.012 589 L HA -0.251 4.157 4.340 0.113 0.000 0.210 589 L C 1.745 178.741 176.870 0.210 0.000 1.073 589 L CA 2.009 57.004 54.840 0.260 0.000 0.748 589 L CB -0.824 41.332 42.059 0.161 0.000 0.891 589 L HN -0.056 nan 8.230 nan 0.000 0.431 590 D N -0.391 120.089 120.400 0.134 0.000 2.144 590 D HA -0.126 4.582 4.640 0.113 0.000 0.200 590 D C 2.346 178.704 176.300 0.096 0.000 0.978 590 D CA 1.739 55.793 54.000 0.089 0.000 0.833 590 D CB -0.104 40.708 40.800 0.021 0.000 0.961 590 D HN 0.459 nan 8.370 nan 0.000 0.470 591 I N -0.650 119.954 120.570 0.058 0.000 2.202 591 I HA -0.200 4.038 4.170 0.113 0.000 0.242 591 I C 2.165 178.240 176.117 -0.071 0.000 1.091 591 I CA 0.884 62.156 61.300 -0.048 0.000 1.368 591 I CB -0.195 37.702 38.000 -0.171 0.000 1.058 591 I HN 0.061 nan 8.210 nan 0.000 0.410 592 W N 0.917 122.289 121.300 0.120 0.000 2.388 592 W HA -0.169 4.549 4.660 0.096 0.000 0.294 592 W C 2.765 179.330 176.519 0.076 0.000 1.212 592 W CA 1.180 58.573 57.345 0.079 0.000 1.271 592 W CB -0.569 28.922 29.460 0.053 0.000 1.126 592 W HN -0.005 nan 8.180 nan 0.000 0.535 593 T N -0.485 114.254 114.554 0.309 0.000 2.674 593 T HA -0.316 4.102 4.350 0.113 0.000 0.265 593 T C 1.346 176.162 174.700 0.192 0.000 1.039 593 T CA 1.684 63.913 62.100 0.215 0.000 1.150 593 T CB -0.910 68.064 68.868 0.177 0.000 0.864 593 T HN 0.123 nan 8.240 nan 0.000 0.427 594 Y N 2.636 122.972 120.300 0.061 0.000 2.128 594 Y HA -0.183 4.434 4.550 0.111 0.000 0.284 594 Y C 2.290 178.206 175.900 0.026 0.000 1.154 594 Y CA 1.414 59.531 58.100 0.028 0.000 1.149 594 Y CB -0.410 38.050 38.460 0.001 0.000 0.976 594 Y HN 0.133 nan 8.280 nan 0.000 0.505 595 N N 0.128 118.888 118.700 0.100 0.000 2.171 595 N HA -0.119 4.689 4.740 0.113 0.000 0.184 595 N C 1.987 177.520 175.510 0.038 0.000 1.021 595 N CA 1.328 54.386 53.050 0.013 0.000 0.854 595 N CB -0.873 37.597 38.487 -0.028 0.000 0.994 595 N HN 0.474 nan 8.380 nan 0.000 0.426 596 A N 1.812 124.714 122.820 0.136 0.000 1.883 596 A HA -0.164 4.224 4.320 0.113 0.000 0.217 596 A C 2.082 179.684 177.584 0.029 0.000 1.186 596 A CA 1.369 53.480 52.037 0.123 0.000 0.624 596 A CB -0.437 18.659 19.000 0.160 0.000 0.822 596 A HN 0.207 nan 8.150 nan 0.000 0.444 597 E N -0.244 119.951 120.200 -0.007 0.000 2.051 597 E HA -0.143 4.275 4.350 0.113 0.000 0.192 597 E C 2.096 178.634 176.600 -0.103 0.000 0.991 597 E CA 1.130 57.500 56.400 -0.050 0.000 0.799 597 E CB -0.332 29.334 29.700 -0.056 0.000 0.748 597 E HN 0.659 nan 8.360 nan 0.000 0.449 598 L N 0.500 121.608 121.223 -0.192 0.000 2.109 598 L HA -0.149 4.259 4.340 0.113 0.000 0.207 598 L C 2.583 179.392 176.870 -0.103 0.000 1.086 598 L CA 0.197 54.918 54.840 -0.199 0.000 0.760 598 L CB -0.279 41.572 42.059 -0.345 0.000 0.910 598 L HN 0.132 nan 8.230 nan 0.000 0.437 599 L N -0.297 120.887 121.223 -0.066 0.000 1.970 599 L HA -0.194 4.214 4.340 0.113 0.000 0.212 599 L C 2.433 179.291 176.870 -0.019 0.000 1.071 599 L CA 1.779 56.604 54.840 -0.025 0.000 0.751 599 L CB -0.546 41.520 42.059 0.011 0.000 0.889 599 L HN -0.096 nan 8.230 nan 0.000 0.432 600 V N -0.211 119.694 119.914 -0.013 0.000 2.282 600 V HA -0.354 3.834 4.120 0.113 0.000 0.249 600 V C 2.627 178.711 176.094 -0.017 0.000 1.057 600 V CA 2.231 64.526 62.300 -0.009 0.000 1.032 600 V CB -0.599 31.221 31.823 -0.005 0.000 0.645 600 V HN 0.477 nan 8.190 nan 0.000 0.447 601 L N -1.324 119.880 121.223 -0.030 0.000 2.017 601 L HA -0.210 4.198 4.340 0.113 0.000 0.208 601 L C 2.417 179.272 176.870 -0.025 0.000 1.073 601 L CA 1.276 56.098 54.840 -0.031 0.000 0.745 601 L CB -0.574 41.457 42.059 -0.047 0.000 0.894 601 L HN 0.283 nan 8.230 nan 0.000 0.432 602 L N -0.545 120.660 121.223 -0.030 0.000 1.994 602 L HA -0.194 4.214 4.340 0.113 0.000 0.208 602 L C 2.671 179.533 176.870 -0.013 0.000 1.071 602 L CA 1.635 56.462 54.840 -0.022 0.000 0.745 602 L CB -0.969 41.075 42.059 -0.025 0.000 0.892 602 L HN 0.190 nan 8.230 nan 0.000 0.431 603 E N -0.231 119.960 120.200 -0.015 0.000 2.130 603 E HA -0.212 4.206 4.350 0.113 0.000 0.196 603 E C 2.013 178.609 176.600 -0.006 0.000 0.998 603 E CA 1.008 57.400 56.400 -0.014 0.000 0.806 603 E CB -0.369 29.325 29.700 -0.011 0.000 0.738 603 E HN 0.488 nan 8.360 nan 0.000 0.459 604 N N 0.752 119.451 118.700 -0.001 0.000 2.080 604 N HA -0.151 4.657 4.740 0.113 0.000 0.189 604 N C 1.823 177.341 175.510 0.014 0.000 1.036 604 N CA 1.037 54.092 53.050 0.008 0.000 0.846 604 N CB -0.408 38.081 38.487 0.004 0.000 1.015 604 N HN 0.124 nan 8.380 nan 0.000 0.423 605 E N 1.548 121.753 120.200 0.009 0.000 2.049 605 E HA -0.140 4.278 4.350 0.113 0.000 0.198 605 E C 1.875 178.496 176.600 0.035 0.000 1.007 605 E CA 1.351 57.761 56.400 0.016 0.000 0.809 605 E CB -0.023 29.681 29.700 0.006 0.000 0.749 605 E HN 0.174 nan 8.360 nan 0.000 0.450 606 R N -0.334 120.182 120.500 0.027 0.000 2.096 606 R HA -0.131 4.277 4.340 0.113 0.000 0.240 606 R C 2.517 178.849 176.300 0.053 0.000 1.139 606 R CA 1.893 58.015 56.100 0.037 0.000 0.952 606 R CB -1.338 28.961 30.300 -0.001 0.000 0.854 606 R HN 0.300 nan 8.270 nan 0.000 0.436 607 T N 2.285 116.855 114.554 0.026 0.000 2.652 607 T HA -0.079 4.339 4.350 0.113 0.000 0.267 607 T C 2.072 176.808 174.700 0.060 0.000 1.039 607 T CA 1.204 63.319 62.100 0.024 0.000 1.153 607 T CB -0.226 68.654 68.868 0.020 0.000 0.863 607 T HN 0.155 nan 8.240 nan 0.000 0.428 608 L N 0.813 122.088 121.223 0.086 0.000 2.131 608 L HA -0.101 4.307 4.340 0.113 0.000 0.210 608 L C 2.425 179.355 176.870 0.101 0.000 1.092 608 L CA 1.064 55.968 54.840 0.107 0.000 0.759 608 L CB -0.584 41.509 42.059 0.056 0.000 0.903 608 L HN 0.175 nan 8.230 nan 0.000 0.435 609 D N -0.273 120.201 120.400 0.123 0.000 2.178 609 D HA -0.180 4.529 4.640 0.113 0.000 0.202 609 D C 1.896 178.290 176.300 0.156 0.000 0.974 609 D CA 0.943 55.070 54.000 0.212 0.000 0.841 609 D CB -0.078 40.882 40.800 0.267 0.000 0.953 609 D HN 0.192 nan 8.370 nan 0.000 0.478 610 F N 1.956 121.853 119.950 -0.087 0.000 2.095 610 F HA -0.224 4.372 4.527 0.114 0.000 0.298 610 F C 2.333 177.974 175.800 -0.265 0.000 1.104 610 F CA 1.622 59.490 58.000 -0.220 0.000 1.232 610 F CB -0.422 38.412 39.000 -0.277 0.000 0.987 610 F HN 0.050 nan 8.300 nan 0.000 0.475 611 H N -0.640 118.259 119.070 -0.285 0.000 2.357 611 H HA -0.132 4.492 4.556 0.113 0.000 0.301 611 H C 1.982 177.093 175.328 -0.361 0.000 1.082 611 H CA 1.624 57.444 56.048 -0.381 0.000 1.342 611 H CB -0.722 28.893 29.762 -0.245 0.000 1.389 611 H HN 0.303 nan 8.280 nan 0.000 0.511 612 D N 0.345 120.687 120.400 -0.097 0.000 2.092 612 D HA -0.152 4.556 4.640 0.113 0.000 0.193 612 D C 2.448 178.585 176.300 -0.271 0.000 0.994 612 D CA 1.549 55.487 54.000 -0.103 0.000 0.828 612 D CB -0.193 40.660 40.800 0.087 0.000 0.963 612 D HN 0.180 nan 8.370 nan 0.000 0.450 613 S N -0.187 115.184 115.700 -0.548 0.000 2.368 613 S HA -0.233 4.305 4.470 0.113 0.000 0.226 613 S C 1.807 176.055 174.600 -0.587 0.000 1.044 613 S CA 1.814 59.466 58.200 -0.912 0.000 1.062 613 S CB -0.429 62.099 63.200 -1.121 0.000 0.931 613 S HN 0.264 nan 8.310 nan 0.000 0.440 614 N N 0.889 119.184 118.700 -0.675 0.000 2.223 614 N HA -0.060 4.748 4.740 0.113 0.000 0.185 614 N C 1.798 176.884 175.510 -0.706 0.000 1.016 614 N CA 1.394 53.988 53.050 -0.760 0.000 0.863 614 N CB -0.847 36.952 38.487 -1.147 0.000 0.983 614 N HN 0.356 nan 8.380 nan 0.000 0.429 615 V N 1.287 120.836 119.914 -0.609 0.000 2.270 615 V HA -0.168 4.020 4.120 0.113 0.000 0.245 615 V C 2.566 178.561 176.094 -0.165 0.000 1.043 615 V CA 1.453 63.527 62.300 -0.377 0.000 1.014 615 V CB -0.463 31.182 31.823 -0.297 0.000 0.645 615 V HN 0.265 nan 8.190 nan 0.000 0.447 616 R N 0.507 120.933 120.500 -0.125 0.000 2.080 616 R HA -0.205 4.203 4.340 0.113 0.000 0.236 616 R C 2.223 178.588 176.300 0.109 0.000 1.137 616 R CA 2.150 58.302 56.100 0.087 0.000 0.943 616 R CB -0.367 30.001 30.300 0.113 0.000 0.846 616 R HN 0.510 nan 8.270 nan 0.000 0.431 617 N N 0.769 119.444 118.700 -0.041 0.000 2.272 617 N HA -0.184 4.624 4.740 0.113 0.000 0.185 617 N C 1.547 177.064 175.510 0.013 0.000 1.014 617 N CA 0.873 53.909 53.050 -0.023 0.000 0.870 617 N CB -0.250 38.175 38.487 -0.103 0.000 0.975 617 N HN 0.207 nan 8.380 nan 0.000 0.433 618 L N -0.292 120.925 121.223 -0.010 0.000 2.095 618 L HA -0.043 4.365 4.340 0.113 0.000 0.204 618 L C 2.087 179.047 176.870 0.151 0.000 1.080 618 L CA 1.316 56.177 54.840 0.035 0.000 0.759 618 L CB -0.981 41.050 42.059 -0.047 0.000 0.914 618 L HN 0.103 nan 8.230 nan 0.000 0.439 619 Y N 0.840 121.202 120.300 0.103 0.000 2.128 619 Y HA -0.256 4.362 4.550 0.113 0.000 0.284 619 Y C 2.329 178.373 175.900 0.240 0.000 1.154 619 Y CA 2.308 60.552 58.100 0.239 0.000 1.149 619 Y CB -0.094 38.542 38.460 0.293 0.000 0.976 619 Y HN 0.383 nan 8.280 nan 0.000 0.505 620 E N -0.191 120.121 120.200 0.187 0.000 2.285 620 E HA -0.161 4.257 4.350 0.113 0.000 0.194 620 E C 2.028 178.622 176.600 -0.010 0.000 0.997 620 E CA 0.713 57.154 56.400 0.068 0.000 0.845 620 E CB -0.086 29.694 29.700 0.132 0.000 0.782 620 E HN 0.457 nan 8.360 nan 0.000 0.491 621 K N 1.143 121.551 120.400 0.013 0.000 2.103 621 K HA -0.081 4.307 4.320 0.113 0.000 0.204 621 K C 2.024 178.592 176.600 -0.054 0.000 1.052 621 K CA 0.645 56.933 56.287 0.001 0.000 0.945 621 K CB 0.251 32.775 32.500 0.040 0.000 0.722 621 K HN -0.065 nan 8.250 nan 0.000 0.443 622 V N 1.798 121.656 119.914 -0.094 0.000 2.323 622 V HA -0.204 3.984 4.120 0.113 0.000 0.244 622 V C 2.409 178.163 176.094 -0.567 0.000 1.041 622 V CA 1.804 63.941 62.300 -0.272 0.000 1.025 622 V CB -0.431 31.264 31.823 -0.213 0.000 0.656 622 V HN 0.401 nan 8.190 nan 0.000 0.451 623 K N 1.108 121.174 120.400 -0.555 0.000 2.044 623 K HA -0.230 4.158 4.320 0.113 0.000 0.210 623 K C 1.947 178.374 176.600 -0.287 0.000 1.049 623 K CA 2.166 58.163 56.287 -0.483 0.000 0.927 623 K CB -0.300 32.094 32.500 -0.175 0.000 0.713 623 K HN 0.597 nan 8.250 nan 0.000 0.443 624 S N -0.462 115.135 115.700 -0.172 0.000 2.710 624 S HA 0.017 4.555 4.470 0.113 0.000 0.224 624 S C 1.411 175.968 174.600 -0.072 0.000 0.948 624 S CA 0.026 58.175 58.200 -0.086 0.000 0.949 624 S CB 0.568 63.745 63.200 -0.037 0.000 0.778 624 S HN 0.444 nan 8.310 nan 0.000 0.498 625 Q N -0.072 119.647 119.800 -0.134 0.000 2.477 625 Q HA 0.367 4.776 4.340 0.113 0.000 0.252 625 Q C 1.664 177.641 176.000 -0.038 0.000 0.869 625 Q CA 0.120 55.892 55.803 -0.052 0.000 0.969 625 Q CB 0.146 28.836 28.738 -0.080 0.000 1.144 625 Q HN 0.559 nan 8.270 nan 0.000 0.577 626 L N 0.249 121.311 121.223 -0.268 0.000 2.162 626 L HA 0.050 4.458 4.340 0.113 0.000 0.205 626 L C 1.035 177.844 176.870 -0.101 0.000 1.086 626 L CA 0.560 55.219 54.840 -0.301 0.000 0.778 626 L CB -0.233 41.456 42.059 -0.615 0.000 0.928 626 L HN 0.142 nan 8.230 nan 0.000 0.446 627 K N 0.257 120.591 120.400 -0.111 0.000 1.779 627 K HA -0.304 4.084 4.320 0.113 0.000 0.128 627 K C 0.736 177.335 176.600 -0.001 0.000 1.288 627 K CA 2.078 58.346 56.287 -0.032 0.000 0.398 627 K CB -0.970 31.538 32.500 0.012 0.000 0.609 627 K HN 0.432 nan 8.250 nan 0.000 0.874 628 N N 1.764 120.493 118.700 0.048 0.000 2.362 628 N HA 0.002 4.810 4.740 0.113 0.000 0.211 628 N C 0.160 175.801 175.510 0.218 0.000 1.170 628 N CA 0.330 53.453 53.050 0.122 0.000 0.828 628 N CB -0.185 38.355 38.487 0.089 0.000 1.034 628 N HN 0.327 nan 8.380 nan 0.000 0.475 629 N N 0.128 118.900 118.700 0.119 0.000 2.299 629 N HA 0.130 4.938 4.740 0.113 0.000 0.187 629 N C 0.013 175.499 175.510 -0.041 0.000 1.099 629 N CA -0.195 52.937 53.050 0.136 0.000 0.867 629 N CB 0.522 39.024 38.487 0.026 0.000 0.974 629 N HN 0.219 nan 8.380 nan 0.000 0.477 630 A N 0.880 123.532 122.820 -0.279 0.000 2.515 630 A HA 0.512 4.900 4.320 0.113 0.000 0.296 630 A C -1.098 176.173 177.584 -0.522 0.000 1.094 630 A CA -0.610 51.089 52.037 -0.563 0.000 0.718 630 A CB 1.747 20.399 19.000 -0.580 0.000 1.307 630 A HN 0.022 nan 8.150 nan 0.000 0.408 631 K N 1.147 121.247 120.400 -0.499 0.000 2.307 631 K HA 0.331 4.719 4.320 0.113 0.000 0.263 631 K C -0.719 175.834 176.600 -0.078 0.000 0.973 631 K CA -0.208 55.943 56.287 -0.228 0.000 0.846 631 K CB 0.904 33.288 32.500 -0.194 0.000 1.100 631 K HN 0.729 nan 8.250 nan 0.000 0.438 632 E N 4.777 124.972 120.200 -0.009 0.000 2.161 632 E HA -0.022 4.396 4.350 0.113 0.000 0.263 632 E C 0.486 177.038 176.600 -0.079 0.000 1.185 632 E CA 0.032 56.389 56.400 -0.072 0.000 0.938 632 E CB 0.389 30.083 29.700 -0.010 0.000 1.023 632 E HN 0.590 nan 8.360 nan 0.000 0.433 633 I N 2.265 122.769 120.570 -0.110 0.000 2.260 633 I HA 0.119 4.357 4.170 0.113 0.000 0.237 633 I C 1.166 177.251 176.117 -0.053 0.000 1.075 633 I CA 0.700 61.965 61.300 -0.058 0.000 1.376 633 I CB 0.071 38.049 38.000 -0.037 0.000 1.107 633 I HN 0.615 nan 8.210 nan 0.000 0.420 634 G N -0.251 108.508 108.800 -0.068 0.000 2.317 634 G HA2 -0.024 4.004 3.960 0.113 0.000 0.445 634 G HA3 -0.024 4.004 3.960 0.113 0.000 0.445 634 G C -0.370 174.533 174.900 0.006 0.000 1.486 634 G CA -0.396 44.680 45.100 -0.040 0.000 0.991 634 G HN 0.135 nan 8.290 nan 0.000 0.660 635 N N -0.929 117.798 118.700 0.045 0.000 2.782 635 N HA -0.174 4.634 4.740 0.113 0.000 0.251 635 N C 1.478 177.021 175.510 0.055 0.000 1.101 635 N CA 2.889 55.967 53.050 0.046 0.000 0.764 635 N CB -1.018 37.504 38.487 0.058 0.000 1.122 635 N HN 2.640 nan 8.380 nan 0.000 0.561 636 G N -1.143 107.683 108.800 0.043 0.000 2.137 636 G HA2 -0.300 3.728 3.960 0.113 0.000 0.237 636 G HA3 -0.300 3.728 3.960 0.113 0.000 0.237 636 G C 0.157 175.145 174.900 0.146 0.000 1.002 636 G CA 0.338 45.506 45.100 0.113 0.000 0.702 636 G HN 0.515 nan 8.290 nan 0.000 0.515 637 C N 0.097 119.383 119.300 -0.023 0.000 2.355 637 C HA 0.799 5.327 4.460 0.113 0.000 0.332 637 C C 0.135 174.919 174.990 -0.343 0.000 1.255 637 C CA -0.814 58.178 59.018 -0.043 0.000 1.792 637 C CB 0.192 27.970 27.740 0.065 0.000 2.300 637 C HN 0.329 nan 8.230 nan 0.000 0.515 638 F N 1.656 121.607 119.950 0.002 0.000 2.469 638 F HA 0.467 5.062 4.527 0.113 0.000 0.332 638 F C 0.322 175.953 175.800 -0.280 0.000 1.103 638 F CA -0.488 57.388 58.000 -0.207 0.000 0.979 638 F CB 1.006 39.771 39.000 -0.391 0.000 1.137 638 F HN 0.531 nan 8.300 nan 0.000 0.463 639 E N 3.350 123.470 120.200 -0.135 0.000 2.133 639 E HA 0.388 4.806 4.350 0.113 0.000 0.274 639 E C -1.277 175.168 176.600 -0.259 0.000 0.930 639 E CA -0.653 55.679 56.400 -0.114 0.000 0.770 639 E CB 0.853 30.528 29.700 -0.043 0.000 1.104 639 E HN 0.403 nan 8.360 nan 0.000 0.403 640 F N 2.875 122.817 119.950 -0.014 0.000 2.459 640 F HA 0.105 4.700 4.527 0.113 0.000 0.346 640 F C 0.835 176.663 175.800 0.047 0.000 1.128 640 F CA 0.133 58.151 58.000 0.029 0.000 1.268 640 F CB 0.461 39.586 39.000 0.207 0.000 1.161 640 F HN 0.639 nan 8.300 nan 0.000 0.583 641 Y N -0.465 120.054 120.300 0.365 0.000 2.517 641 Y HA -0.055 4.563 4.550 0.113 0.000 0.281 641 Y C 1.637 177.729 175.900 0.319 0.000 1.125 641 Y CA 0.527 58.776 58.100 0.248 0.000 1.283 641 Y CB -0.026 38.518 38.460 0.141 0.000 1.042 641 Y HN 0.668 nan 8.280 nan 0.000 0.547 642 H N -2.540 116.743 119.070 0.356 0.000 2.592 642 H HA 0.307 4.931 4.556 0.113 0.000 0.279 642 H C -0.353 175.067 175.328 0.152 0.000 1.089 642 H CA -0.728 55.465 56.048 0.243 0.000 1.150 642 H CB 0.288 30.208 29.762 0.264 0.000 1.575 642 H HN -0.299 nan 8.280 nan 0.000 0.547 643 K N 1.300 121.765 120.400 0.109 0.000 5.769 643 K HA -0.193 4.195 4.320 0.113 0.000 0.528 643 K C -0.301 176.113 176.600 -0.309 0.000 1.321 643 K CA 0.860 57.110 56.287 -0.063 0.000 1.369 643 K CB -2.119 30.387 32.500 0.010 0.000 1.857 643 K HN 0.691 nan 8.250 nan 0.000 0.330 644 C N 1.921 120.930 119.300 -0.485 0.000 2.417 644 C HA 0.700 5.228 4.460 0.113 0.000 0.324 644 C C 0.471 175.248 174.990 -0.355 0.000 1.240 644 C CA -0.991 57.698 59.018 -0.549 0.000 1.632 644 C CB 1.409 28.658 27.740 -0.820 0.000 2.241 644 C HN 0.774 nan 8.230 nan 0.000 0.499 645 D N 2.085 122.336 120.400 -0.247 0.000 2.451 645 D HA 0.152 4.860 4.640 0.113 0.000 0.259 645 D C 0.456 176.660 176.300 -0.161 0.000 1.201 645 D CA -0.244 53.659 54.000 -0.162 0.000 1.028 645 D CB 0.324 41.053 40.800 -0.119 0.000 1.095 645 D HN 0.574 nan 8.370 nan 0.000 0.539 646 D N -0.535 119.795 120.400 -0.118 0.000 2.311 646 D HA -0.090 4.618 4.640 0.113 0.000 0.212 646 D C 1.682 177.895 176.300 -0.145 0.000 0.972 646 D CA 1.442 55.360 54.000 -0.138 0.000 0.887 646 D CB -0.269 40.482 40.800 -0.082 0.000 0.915 646 D HN 0.527 nan 8.370 nan 0.000 0.497 647 A N -0.089 122.658 122.820 -0.121 0.000 1.898 647 A HA -0.117 4.271 4.320 0.113 0.000 0.214 647 A C 2.439 179.958 177.584 -0.108 0.000 1.183 647 A CA 1.164 53.139 52.037 -0.105 0.000 0.622 647 A CB -0.937 18.010 19.000 -0.089 0.000 0.824 647 A HN 0.447 nan 8.150 nan 0.000 0.444 648 C N -0.446 118.780 119.300 -0.123 0.000 2.446 648 C HA -0.074 4.454 4.460 0.113 0.000 0.277 648 C C 2.649 177.582 174.990 -0.096 0.000 1.275 648 C CA 1.508 60.475 59.018 -0.085 0.000 1.727 648 C CB -1.108 26.562 27.740 -0.117 0.000 2.010 648 C HN 0.553 nan 8.230 nan 0.000 0.486 649 M N 1.114 120.597 119.600 -0.195 0.000 2.108 649 M HA -0.155 4.393 4.480 0.113 0.000 0.257 649 M C 2.008 178.178 176.300 -0.216 0.000 1.071 649 M CA 2.290 57.450 55.300 -0.234 0.000 1.093 649 M CB -1.706 30.671 32.600 -0.372 0.000 1.345 649 M HN 0.615 nan 8.290 nan 0.000 0.403 650 E N 0.566 120.652 120.200 -0.190 0.000 2.208 650 E HA -0.101 4.317 4.350 0.113 0.000 0.193 650 E C 1.910 178.444 176.600 -0.110 0.000 0.988 650 E CA 1.633 57.937 56.400 -0.161 0.000 0.828 650 E CB -0.127 29.499 29.700 -0.124 0.000 0.763 650 E HN 0.527 nan 8.360 nan 0.000 0.478 651 S N -0.942 114.720 115.700 -0.064 0.000 2.387 651 S HA -0.084 4.454 4.470 0.113 0.000 0.226 651 S C 2.023 176.634 174.600 0.019 0.000 1.026 651 S CA 1.001 59.197 58.200 -0.006 0.000 0.972 651 S CB -0.512 62.707 63.200 0.031 0.000 0.814 651 S HN 0.122 nan 8.310 nan 0.000 0.477 652 V N 3.883 123.795 119.914 -0.003 0.000 2.270 652 V HA -0.150 4.038 4.120 0.113 0.000 0.245 652 V C 2.898 178.894 176.094 -0.163 0.000 1.043 652 V CA 2.088 64.356 62.300 -0.054 0.000 1.014 652 V CB -0.966 30.798 31.823 -0.098 0.000 0.645 652 V HN 0.709 nan 8.190 nan 0.000 0.447 653 R N 0.954 121.243 120.500 -0.352 0.000 2.280 653 R HA -0.048 4.360 4.340 0.113 0.000 0.207 653 R C 1.787 177.957 176.300 -0.217 0.000 1.043 653 R CA 1.469 57.174 56.100 -0.658 0.000 1.006 653 R CB -0.549 29.051 30.300 -1.167 0.000 0.885 653 R HN 0.509 nan 8.270 nan 0.000 0.467 654 N N 0.380 119.010 118.700 -0.116 0.000 2.325 654 N HA -0.013 4.795 4.740 0.113 0.000 0.182 654 N C 0.699 176.214 175.510 0.008 0.000 1.088 654 N CA 1.011 54.042 53.050 -0.032 0.000 0.879 654 N CB 0.766 39.233 38.487 -0.034 0.000 0.983 654 N HN 0.490 nan 8.380 nan 0.000 0.471 655 G N 0.145 108.953 108.800 0.013 0.000 2.175 655 G HA2 -0.302 3.726 3.960 0.113 0.000 0.244 655 G HA3 -0.302 3.726 3.960 0.113 0.000 0.244 655 G C 0.910 175.840 174.900 0.049 0.000 0.982 655 G CA 1.061 46.184 45.100 0.039 0.000 0.641 655 G HN 0.522 nan 8.290 nan 0.000 0.527 656 T N -3.623 110.959 114.554 0.048 0.000 2.983 656 T HA 0.166 4.584 4.350 0.113 0.000 0.250 656 T C 1.689 176.434 174.700 0.075 0.000 1.037 656 T CA 1.085 63.208 62.100 0.039 0.000 1.142 656 T CB -0.027 68.843 68.868 0.003 0.000 0.876 656 T HN 1.267 nan 8.240 nan 0.000 0.455 657 Y N 3.041 123.322 120.300 -0.033 0.000 1.453 657 Y HA -0.439 4.179 4.550 0.113 0.000 0.106 657 Y C 0.199 176.086 175.900 -0.023 0.000 0.689 657 Y CA 2.376 60.466 58.100 -0.017 0.000 0.521 657 Y CB -1.360 37.109 38.460 0.015 0.000 0.533 657 Y HN 0.625 nan 8.280 nan 0.000 0.775 658 D N -2.043 118.201 120.400 -0.260 0.000 5.791 658 D HA -0.146 4.562 4.640 0.113 0.000 0.232 658 D C -1.281 174.803 176.300 -0.361 0.000 1.696 658 D CA 1.355 55.208 54.000 -0.244 0.000 1.436 658 D CB -1.369 39.316 40.800 -0.192 0.000 0.597 658 D HN 0.669 nan 8.370 nan 0.000 0.322 659 Y N 1.572 121.727 120.300 -0.242 0.000 2.406 659 Y HA 0.009 4.627 4.550 0.113 0.000 0.287 659 Y C -1.950 173.932 175.900 -0.031 0.000 1.134 659 Y CA -0.723 57.272 58.100 -0.175 0.000 1.738 659 Y CB -0.072 38.201 38.460 -0.311 0.000 1.171 659 Y HN 0.319 nan 8.280 nan 0.000 0.440 660 P HA -0.169 nan 4.420 nan 0.000 0.214 660 P C 0.467 177.778 177.300 0.017 0.000 1.164 660 P CA 2.857 65.998 63.100 0.068 0.000 0.942 660 P CB 0.255 31.977 31.700 0.037 0.000 0.791 661 K N 0.000 120.369 120.400 -0.051 0.000 2.780 661 K HA 0.000 4.388 4.320 0.113 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