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 1rvx_1_D DATA FIRST_RESID 501 DATA SEQUENCE GLFGAIAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAINGITN DATA SEQUENCE KVNSVIEKMN IQFTAVGKEF NKLEKRMENL NNKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVKNLYE KVKSQLKNNA KEIGNGCFEF YHKCDNECME DATA SEQUENCE SVRNGTYDYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 501 G HA2 0.000 nan 3.960 nan 0.000 0.244 501 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 501 G C 0.000 174.884 174.900 -0.026 0.000 0.946 501 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 502 L N 0.025 121.222 121.223 -0.043 0.000 2.127 502 L HA 0.147 4.487 4.340 -0.000 0.000 0.211 502 L C 2.125 178.730 176.870 -0.442 0.000 1.089 502 L CA 1.774 56.461 54.840 -0.255 0.000 0.757 502 L CB -0.670 41.178 42.059 -0.353 0.000 0.899 502 L HN 0.565 nan 8.230 nan 0.000 0.434 503 F N -1.161 118.775 119.950 -0.024 0.000 2.727 503 F HA 0.343 4.870 4.527 -0.000 0.000 0.302 503 F C 1.867 177.667 175.800 -0.000 0.000 1.097 503 F CA 0.408 58.401 58.000 -0.013 0.000 1.330 503 F CB -0.391 38.592 39.000 -0.028 0.000 1.084 503 F HN 0.130 nan 8.300 nan 0.000 0.578 504 G N 0.426 109.270 108.800 0.074 0.000 2.196 504 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.268 504 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.268 504 G C 1.246 176.123 174.900 -0.038 0.000 0.975 504 G CA 0.619 45.751 45.100 0.053 0.000 0.648 504 G HN 0.566 nan 8.290 nan 0.000 0.538 505 A N -0.069 122.651 122.820 -0.166 0.000 1.878 505 A HA 0.610 4.930 4.320 -0.000 0.000 0.215 505 A C 1.305 178.580 177.584 -0.514 0.000 1.310 505 A CA 0.857 52.528 52.037 -0.610 0.000 0.612 505 A CB -0.114 18.602 19.000 -0.474 0.000 0.989 505 A HN 0.755 nan 8.150 nan 0.000 0.472 506 I N 0.139 120.521 120.570 -0.314 0.000 2.683 506 I HA 0.174 4.344 4.170 -0.000 0.000 0.286 506 I C 1.348 177.347 176.117 -0.195 0.000 1.175 506 I CA 0.709 61.858 61.300 -0.253 0.000 1.429 506 I CB 0.500 38.395 38.000 -0.175 0.000 1.371 506 I HN 0.665 nan 8.210 nan 0.000 0.569 507 A N 4.258 126.964 122.820 -0.190 0.000 2.816 507 A HA -0.182 4.138 4.320 -0.000 0.000 0.270 507 A C 0.911 178.421 177.584 -0.123 0.000 1.413 507 A CA 1.183 53.140 52.037 -0.133 0.000 0.866 507 A CB -2.134 16.809 19.000 -0.095 0.000 1.032 507 A HN 1.043 nan 8.150 nan 0.000 0.642 508 G N -1.269 107.422 108.800 -0.182 0.000 3.387 508 G HA2 0.502 4.462 3.960 -0.000 0.000 0.194 508 G HA3 0.502 4.462 3.960 -0.000 0.000 0.194 508 G C 0.664 175.494 174.900 -0.116 0.000 1.417 508 G CA 0.192 45.212 45.100 -0.133 0.000 0.777 508 G HN 1.119 nan 8.290 nan 0.000 0.721 509 F N 0.153 120.027 119.950 -0.126 0.000 2.546 509 F HA 0.433 4.960 4.527 -0.000 0.000 0.298 509 F C 0.728 176.431 175.800 -0.162 0.000 1.120 509 F CA -0.030 57.881 58.000 -0.148 0.000 1.456 509 F CB -0.164 38.720 39.000 -0.194 0.000 1.088 509 F HN -0.122 nan 8.300 nan 0.000 0.572 510 I N 1.788 122.025 120.570 -0.555 0.000 2.557 510 I HA 0.141 4.311 4.170 -0.000 0.000 0.277 510 I C 0.632 176.580 176.117 -0.283 0.000 1.106 510 I CA -0.268 60.784 61.300 -0.414 0.000 1.180 510 I CB 0.765 38.398 38.000 -0.612 0.000 1.392 510 I HN 0.142 nan 8.210 nan 0.000 0.506 511 E N 3.399 123.511 120.200 -0.145 0.000 2.171 511 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 511 E C 1.099 177.637 176.600 -0.102 0.000 0.997 511 E CA 0.696 57.037 56.400 -0.099 0.000 0.810 511 E CB 0.169 29.847 29.700 -0.037 0.000 0.738 511 E HN 0.749 nan 8.360 nan 0.000 0.467 512 G N -0.616 108.114 108.800 -0.118 0.000 2.708 512 G HA2 0.532 4.492 3.960 -0.000 0.000 0.289 512 G HA3 0.532 4.492 3.960 -0.000 0.000 0.289 512 G C -0.797 173.979 174.900 -0.206 0.000 1.416 512 G CA -0.371 44.663 45.100 -0.111 0.000 0.829 512 G HN 0.139 nan 8.290 nan 0.000 0.480 513 G N -1.392 107.314 108.800 -0.157 0.000 2.462 513 G HA2 0.515 4.475 3.960 -0.000 0.000 0.319 513 G HA3 0.515 4.475 3.960 -0.000 0.000 0.319 513 G C -1.021 173.859 174.900 -0.035 0.000 1.171 513 G CA -0.584 44.388 45.100 -0.214 0.000 0.920 513 G HN 0.404 nan 8.290 nan 0.000 0.499 514 W N 1.552 122.818 121.300 -0.056 0.000 2.278 514 W HA 0.319 4.979 4.660 -0.000 0.000 0.317 514 W C 1.210 177.600 176.519 -0.216 0.000 1.030 514 W CA -1.074 56.190 57.345 -0.136 0.000 1.334 514 W CB 0.432 29.797 29.460 -0.159 0.000 1.215 514 W HN 0.685 nan 8.180 nan 0.000 0.405 515 T N -1.521 113.047 114.554 0.023 0.000 3.163 515 T HA -0.027 4.323 4.350 -0.000 0.000 0.260 515 T C 1.703 176.312 174.700 -0.152 0.000 1.156 515 T CA 1.201 63.274 62.100 -0.044 0.000 1.072 515 T CB 0.150 69.004 68.868 -0.024 0.000 0.937 515 T HN 0.400 nan 8.240 nan 0.000 0.528 516 G N 0.509 109.090 108.800 -0.364 0.000 2.683 516 G HA2 0.257 4.217 3.960 -0.000 0.000 0.213 516 G HA3 0.257 4.217 3.960 -0.000 0.000 0.213 516 G C 0.432 174.871 174.900 -0.768 0.000 1.142 516 G CA -0.411 44.279 45.100 -0.684 0.000 0.793 516 G HN 0.570 nan 8.290 nan 0.000 0.534 517 M N 1.856 121.131 119.600 -0.541 0.000 2.113 517 M HA 0.488 4.967 4.480 -0.000 0.000 0.352 517 M C 0.283 176.561 176.300 -0.036 0.000 1.170 517 M CA -0.496 54.716 55.300 -0.146 0.000 1.053 517 M CB 0.951 33.664 32.600 0.188 0.000 1.601 517 M HN 0.173 nan 8.290 nan 0.000 0.459 518 I N 0.535 121.099 120.570 -0.011 0.000 3.966 518 I HA 0.337 4.506 4.170 -0.000 0.000 0.324 518 I C -0.422 175.681 176.117 -0.022 0.000 1.517 518 I CA -0.424 60.864 61.300 -0.019 0.000 1.117 518 I CB 0.304 38.288 38.000 -0.026 0.000 1.190 518 I HN 0.468 nan 8.210 nan 0.000 0.466 519 D N 1.812 122.213 120.400 0.003 0.000 2.379 519 D HA 0.377 5.017 4.640 -0.000 0.000 0.208 519 D C 0.986 177.241 176.300 -0.075 0.000 1.065 519 D CA 0.590 54.580 54.000 -0.017 0.000 0.848 519 D CB 1.643 42.466 40.800 0.038 0.000 0.949 519 D HN 0.570 nan 8.370 nan 0.000 0.509 520 G N -0.631 108.111 108.800 -0.097 0.000 2.340 520 G HA2 0.118 4.077 3.960 -0.000 0.000 0.299 520 G HA3 0.118 4.077 3.960 -0.000 0.000 0.299 520 G C -0.880 173.920 174.900 -0.167 0.000 1.291 520 G CA -0.686 44.283 45.100 -0.218 0.000 0.841 520 G HN -0.102 nan 8.290 nan 0.000 0.500 521 W N -0.296 120.784 121.300 -0.367 0.000 2.576 521 W HA 0.306 4.966 4.660 -0.000 0.000 0.275 521 W C 0.256 176.537 176.519 -0.397 0.000 1.241 521 W CA 0.408 57.433 57.345 -0.533 0.000 1.328 521 W CB -0.308 28.583 29.460 -0.949 0.000 1.092 521 W HN 0.349 nan 8.180 nan 0.000 0.586 522 Y N -0.444 119.948 120.300 0.153 0.000 2.446 522 Y HA 0.710 5.260 4.550 -0.000 0.000 0.345 522 Y C 0.749 176.650 175.900 0.001 0.000 0.984 522 Y CA -0.805 57.301 58.100 0.010 0.000 1.058 522 Y CB 1.771 40.215 38.460 -0.027 0.000 1.220 522 Y HN -0.173 nan 8.280 nan 0.000 0.455 523 G N 0.649 109.516 108.800 0.112 0.000 2.490 523 G HA2 0.524 4.484 3.960 -0.000 0.000 0.308 523 G HA3 0.524 4.484 3.960 -0.000 0.000 0.308 523 G C -2.331 172.635 174.900 0.110 0.000 1.286 523 G CA -0.832 44.318 45.100 0.084 0.000 0.825 523 G HN 0.426 nan 8.290 nan 0.000 0.479 524 Y N -1.164 119.455 120.300 0.533 0.000 2.659 524 Y HA 0.787 5.336 4.550 -0.000 0.000 0.333 524 Y C -0.248 175.901 175.900 0.415 0.000 1.064 524 Y CA -1.008 57.406 58.100 0.525 0.000 1.141 524 Y CB 2.188 40.830 38.460 0.302 0.000 1.316 524 Y HN 0.730 nan 8.280 nan 0.000 0.509 525 H N 1.111 120.353 119.070 0.287 0.000 3.172 525 H HA 0.269 4.825 4.556 -0.000 0.000 0.322 525 H C -1.321 174.016 175.328 0.016 0.000 1.003 525 H CA -0.859 55.081 56.048 -0.179 0.000 1.466 525 H CB 0.275 29.541 29.762 -0.827 0.000 1.673 525 H HN 0.725 nan 8.280 nan 0.000 0.512 526 H N 3.160 121.974 119.070 -0.428 0.000 2.467 526 H HA 0.331 4.887 4.556 -0.000 0.000 0.331 526 H C -0.756 174.283 175.328 -0.481 0.000 1.120 526 H CA -0.940 54.922 56.048 -0.310 0.000 1.270 526 H CB 1.769 31.430 29.762 -0.168 0.000 1.466 526 H HN 0.687 nan 8.280 nan 0.000 0.504 527 Q N 3.884 123.464 119.800 -0.367 0.000 3.090 527 Q HA 0.161 4.501 4.340 -0.000 0.000 0.241 527 Q C -1.148 174.765 176.000 -0.145 0.000 0.958 527 Q CA -0.724 54.871 55.803 -0.346 0.000 0.715 527 Q CB 0.421 29.011 28.738 -0.247 0.000 1.298 527 Q HN 0.887 nan 8.270 nan 0.000 0.468 528 N N 0.555 119.176 118.700 -0.131 0.000 2.725 528 N HA 0.180 4.920 4.740 -0.000 0.000 0.312 528 N C 0.391 175.869 175.510 -0.054 0.000 1.295 528 N CA -0.324 52.692 53.050 -0.057 0.000 0.914 528 N CB 0.515 38.983 38.487 -0.031 0.000 1.177 528 N HN 0.339 nan 8.380 nan 0.000 0.601 529 E N -0.237 119.945 120.200 -0.031 0.000 2.150 529 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 529 E C 1.449 178.034 176.600 -0.025 0.000 0.985 529 E CA 1.131 57.517 56.400 -0.023 0.000 0.814 529 E CB -0.136 29.556 29.700 -0.012 0.000 0.752 529 E HN 0.588 nan 8.360 nan 0.000 0.466 530 Q N 0.170 119.958 119.800 -0.019 0.000 2.369 530 Q HA 0.063 4.403 4.340 -0.000 0.000 0.206 530 Q C 0.816 176.804 176.000 -0.020 0.000 0.963 530 Q CA 0.667 56.464 55.803 -0.010 0.000 0.894 530 Q CB 0.478 29.220 28.738 0.007 0.000 0.965 530 Q HN 0.237 nan 8.270 nan 0.000 0.475 531 G N -0.892 107.873 108.800 -0.059 0.000 2.357 531 G HA2 0.061 4.021 3.960 -0.000 0.000 0.289 531 G HA3 0.061 4.021 3.960 -0.000 0.000 0.289 531 G C -0.994 173.732 174.900 -0.289 0.000 1.302 531 G CA -0.528 44.504 45.100 -0.113 0.000 0.936 531 G HN 0.048 nan 8.290 nan 0.000 0.513 532 S N -1.588 113.894 115.700 -0.362 0.000 2.788 532 S HA 1.019 5.489 4.470 -0.000 0.000 0.291 532 S C 0.411 174.616 174.600 -0.657 0.000 1.061 532 S CA 0.559 58.355 58.200 -0.673 0.000 0.923 532 S CB 1.329 64.282 63.200 -0.411 0.000 1.339 532 S HN 2.605 nan 8.310 nan 0.000 0.591 533 G N -0.370 108.115 108.800 -0.525 0.000 2.402 533 G HA2 0.221 4.181 3.960 -0.000 0.000 0.666 533 G HA3 0.221 4.181 3.960 -0.000 0.000 0.666 533 G C -1.913 172.971 174.900 -0.027 0.000 1.402 533 G CA -1.047 43.980 45.100 -0.122 0.000 0.920 533 G HN 0.394 nan 8.290 nan 0.000 0.651 534 Y N -0.208 120.211 120.300 0.198 0.000 2.432 534 Y HA 0.765 5.315 4.550 -0.000 0.000 0.322 534 Y C 0.852 176.883 175.900 0.218 0.000 1.246 534 Y CA 0.265 58.485 58.100 0.200 0.000 1.268 534 Y CB 2.281 40.797 38.460 0.094 0.000 1.276 534 Y HN 1.398 nan 8.280 nan 0.000 0.499 535 A N 0.778 123.863 122.820 0.443 0.000 2.511 535 A HA 0.675 4.995 4.320 -0.000 0.000 0.292 535 A C -1.213 176.611 177.584 0.400 0.000 1.045 535 A CA -0.466 51.776 52.037 0.342 0.000 0.870 535 A CB -0.072 19.079 19.000 0.251 0.000 1.361 535 A HN 0.920 nan 8.150 nan 0.000 0.396 536 A N 1.912 124.899 122.820 0.278 0.000 2.425 536 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 536 A C 0.182 177.911 177.584 0.243 0.000 1.084 536 A CA 0.016 52.189 52.037 0.226 0.000 0.781 536 A CB 0.203 19.269 19.000 0.111 0.000 1.019 536 A HN 0.767 nan 8.150 nan 0.000 0.490 537 D N 2.519 123.053 120.400 0.223 0.000 2.393 537 D HA 0.059 4.699 4.640 -0.000 0.000 0.232 537 D C 0.542 176.940 176.300 0.164 0.000 1.192 537 D CA -0.327 53.831 54.000 0.265 0.000 0.882 537 D CB 0.663 41.574 40.800 0.184 0.000 1.038 537 D HN 0.487 nan 8.370 nan 0.000 0.499 538 Q N 3.172 123.051 119.800 0.132 0.000 2.135 538 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 538 Q C 1.660 177.710 176.000 0.082 0.000 0.981 538 Q CA 1.185 57.032 55.803 0.074 0.000 0.856 538 Q CB -0.191 28.579 28.738 0.054 0.000 0.902 538 Q HN 0.450 nan 8.270 nan 0.000 0.425 539 K N 0.779 121.244 120.400 0.107 0.000 1.987 539 K HA -0.104 4.215 4.320 -0.000 0.000 0.216 539 K C 2.229 178.906 176.600 0.127 0.000 1.051 539 K CA 2.050 58.399 56.287 0.103 0.000 0.942 539 K CB -0.433 32.131 32.500 0.107 0.000 0.722 539 K HN 0.048 nan 8.250 nan 0.000 0.444 540 S N -0.432 115.370 115.700 0.170 0.000 2.368 540 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 540 S C 1.942 176.743 174.600 0.336 0.000 1.029 540 S CA 1.671 60.025 58.200 0.257 0.000 0.988 540 S CB -0.525 62.864 63.200 0.316 0.000 0.838 540 S HN 0.497 nan 8.310 nan 0.000 0.462 541 T N 1.683 116.354 114.554 0.195 0.000 2.746 541 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 541 T C 1.967 176.680 174.700 0.021 0.000 1.039 541 T CA 1.517 63.614 62.100 -0.005 0.000 1.142 541 T CB -0.340 68.438 68.868 -0.150 0.000 0.866 541 T HN 0.235 nan 8.240 nan 0.000 0.444 542 Q N 1.481 121.302 119.800 0.035 0.000 2.079 542 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 542 Q C 2.180 178.246 176.000 0.109 0.000 0.974 542 Q CA 1.396 57.218 55.803 0.031 0.000 0.840 542 Q CB -0.487 28.267 28.738 0.026 0.000 0.898 542 Q HN 0.393 nan 8.270 nan 0.000 0.430 543 N N -0.095 118.697 118.700 0.153 0.000 2.120 543 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 543 N C 1.493 177.183 175.510 0.300 0.000 1.024 543 N CA 1.447 54.611 53.050 0.190 0.000 0.852 543 N CB -0.372 38.221 38.487 0.177 0.000 1.003 543 N HN 0.382 nan 8.380 nan 0.000 0.424 544 A N 1.287 124.338 122.820 0.386 0.000 1.933 544 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 544 A C 2.332 180.295 177.584 0.631 0.000 1.175 544 A CA 0.832 53.224 52.037 0.591 0.000 0.628 544 A CB -0.554 18.855 19.000 0.681 0.000 0.814 544 A HN 0.195 nan 8.150 nan 0.000 0.444 545 I N 0.120 120.949 120.570 0.432 0.000 2.252 545 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 545 I C 2.042 178.280 176.117 0.202 0.000 1.102 545 I CA 1.094 62.559 61.300 0.275 0.000 1.385 545 I CB -0.471 37.518 38.000 -0.020 0.000 1.064 545 I HN 0.307 nan 8.210 nan 0.000 0.414 546 N N 1.249 120.044 118.700 0.158 0.000 2.120 546 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 546 N C 1.913 177.482 175.510 0.098 0.000 1.024 546 N CA 1.678 54.792 53.050 0.106 0.000 0.852 546 N CB -0.786 37.754 38.487 0.087 0.000 1.003 546 N HN 0.424 nan 8.380 nan 0.000 0.424 547 G N 1.335 110.215 108.800 0.134 0.000 2.404 547 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 547 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 547 G C 1.612 176.490 174.900 -0.038 0.000 1.174 547 G CA 0.270 45.379 45.100 0.014 0.000 0.780 547 G HN 0.259 nan 8.290 nan 0.000 0.537 548 I N 0.832 121.448 120.570 0.075 0.000 2.546 548 I HA -0.098 4.072 4.170 -0.000 0.000 0.255 548 I C 2.795 178.961 176.117 0.081 0.000 1.163 548 I CA 0.937 62.279 61.300 0.070 0.000 1.457 548 I CB -0.116 38.014 38.000 0.217 0.000 1.092 548 I HN 0.104 nan 8.210 nan 0.000 0.434 549 T N 0.172 114.784 114.554 0.098 0.000 2.812 549 T HA -0.150 4.200 4.350 -0.000 0.000 0.264 549 T C 1.703 176.421 174.700 0.031 0.000 1.042 549 T CA 1.543 63.684 62.100 0.068 0.000 1.140 549 T CB -0.302 68.603 68.868 0.063 0.000 0.870 549 T HN 0.286 nan 8.240 nan 0.000 0.445 550 N N 0.924 119.635 118.700 0.018 0.000 2.244 550 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 550 N C 1.747 177.246 175.510 -0.017 0.000 1.016 550 N CA 1.024 54.073 53.050 -0.002 0.000 0.866 550 N CB -0.034 38.447 38.487 -0.010 0.000 0.980 550 N HN 0.330 nan 8.380 nan 0.000 0.430 551 K N -0.084 120.296 120.400 -0.033 0.000 1.984 551 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 551 K C 1.666 178.255 176.600 -0.019 0.000 1.046 551 K CA 1.278 57.537 56.287 -0.046 0.000 0.934 551 K CB -0.229 32.221 32.500 -0.084 0.000 0.717 551 K HN -0.005 nan 8.250 nan 0.000 0.438 552 V N 2.503 122.416 119.914 -0.002 0.000 2.332 552 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 552 V C 2.007 178.104 176.094 0.005 0.000 1.055 552 V CA 2.038 64.343 62.300 0.008 0.000 1.038 552 V CB -0.740 31.099 31.823 0.027 0.000 0.651 552 V HN 0.414 nan 8.190 nan 0.000 0.450 553 N N 0.077 118.781 118.700 0.005 0.000 2.223 553 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 553 N C 2.099 177.608 175.510 -0.002 0.000 1.016 553 N CA 1.622 54.673 53.050 0.002 0.000 0.863 553 N CB -0.374 38.115 38.487 0.004 0.000 0.983 553 N HN 0.416 nan 8.380 nan 0.000 0.429 554 S N 0.224 115.922 115.700 -0.003 0.000 2.356 554 S HA -0.044 4.426 4.470 -0.000 0.000 0.223 554 S C 2.232 176.834 174.600 0.003 0.000 1.032 554 S CA 0.696 58.895 58.200 -0.002 0.000 1.005 554 S CB -0.268 62.928 63.200 -0.008 0.000 0.867 554 S HN 0.076 nan 8.310 nan 0.000 0.449 555 V N 2.274 122.189 119.914 0.002 0.000 2.332 555 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 555 V C 2.055 178.150 176.094 0.003 0.000 1.055 555 V CA 1.634 63.939 62.300 0.008 0.000 1.038 555 V CB -0.683 31.143 31.823 0.006 0.000 0.651 555 V HN 0.458 nan 8.190 nan 0.000 0.450 556 I N -0.356 120.210 120.570 -0.006 0.000 2.252 556 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 556 I C 2.527 178.629 176.117 -0.025 0.000 1.102 556 I CA 1.593 62.882 61.300 -0.019 0.000 1.385 556 I CB -0.442 37.547 38.000 -0.019 0.000 1.064 556 I HN 0.362 nan 8.210 nan 0.000 0.414 557 E N 0.793 120.985 120.200 -0.014 0.000 2.110 557 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 557 E C 2.025 178.620 176.600 -0.008 0.000 0.988 557 E CA 0.848 57.240 56.400 -0.012 0.000 0.804 557 E CB 0.090 29.788 29.700 -0.003 0.000 0.745 557 E HN 0.255 nan 8.360 nan 0.000 0.458 558 K N -0.067 120.335 120.400 0.005 0.000 2.283 558 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 558 K C 0.734 177.336 176.600 0.004 0.000 1.048 558 K CA 0.613 56.914 56.287 0.025 0.000 0.948 558 K CB 0.117 32.649 32.500 0.053 0.000 0.742 558 K HN 0.151 nan 8.250 nan 0.000 0.458 559 M N 2.798 122.372 119.600 -0.043 0.000 3.561 559 M HA 0.053 4.533 4.480 -0.000 0.000 0.230 559 M C -0.290 175.919 176.300 -0.151 0.000 1.387 559 M CA -0.580 54.638 55.300 -0.137 0.000 1.570 559 M CB -1.357 31.154 32.600 -0.147 0.000 1.057 559 M HN 0.177 nan 8.290 nan 0.000 0.607 560 N N 1.580 120.209 118.700 -0.118 0.000 2.265 560 N HA 0.067 4.807 4.740 -0.000 0.000 0.231 560 N C 0.158 175.558 175.510 -0.184 0.000 1.266 560 N CA -0.363 52.626 53.050 -0.102 0.000 0.862 560 N CB 0.790 39.258 38.487 -0.032 0.000 1.100 560 N HN 0.540 nan 8.380 nan 0.000 0.439 561 I N -2.863 117.571 120.570 -0.226 0.000 2.815 561 I HA -0.058 4.112 4.170 -0.000 0.000 0.291 561 I C 0.346 176.172 176.117 -0.485 0.000 1.209 561 I CA -0.309 60.758 61.300 -0.388 0.000 1.431 561 I CB 0.265 37.946 38.000 -0.533 0.000 1.351 561 I HN 0.643 nan 8.210 nan 0.000 0.585 562 Q N 4.813 124.365 119.800 -0.414 0.000 2.314 562 Q HA 0.367 4.707 4.340 -0.000 0.000 0.257 562 Q C -1.347 174.444 176.000 -0.348 0.000 0.975 562 Q CA -0.498 55.127 55.803 -0.298 0.000 0.933 562 Q CB 0.747 29.356 28.738 -0.216 0.000 1.195 562 Q HN 0.619 nan 8.270 nan 0.000 0.426 563 F N 0.708 120.618 119.950 -0.066 0.000 2.362 563 F HA 0.220 4.747 4.527 -0.000 0.000 0.311 563 F C 1.092 176.872 175.800 -0.034 0.000 1.161 563 F CA -0.604 57.370 58.000 -0.044 0.000 1.085 563 F CB 0.688 39.666 39.000 -0.037 0.000 1.311 563 F HN 0.364 nan 8.300 nan 0.000 0.524 564 T N 2.010 116.681 114.554 0.194 0.000 2.718 564 T HA 0.279 4.629 4.350 -0.000 0.000 0.265 564 T C -0.231 174.516 174.700 0.079 0.000 1.014 564 T CA 0.452 62.611 62.100 0.098 0.000 1.172 564 T CB -0.614 68.304 68.868 0.083 0.000 1.007 564 T HN 0.676 nan 8.240 nan 0.000 0.500 565 A N 3.642 126.494 122.820 0.053 0.000 2.402 565 A HA 0.732 5.052 4.320 -0.000 0.000 0.291 565 A C -0.207 177.404 177.584 0.044 0.000 1.051 565 A CA -0.767 51.301 52.037 0.053 0.000 0.716 565 A CB 1.279 20.309 19.000 0.051 0.000 1.223 565 A HN 0.992 nan 8.150 nan 0.000 0.425 566 V N -0.185 119.756 119.914 0.045 0.000 3.167 566 V HA 1.022 5.142 4.120 -0.000 0.000 0.310 566 V C 0.491 176.611 176.094 0.044 0.000 1.207 566 V CA -0.263 62.059 62.300 0.037 0.000 1.059 566 V CB 1.108 32.944 31.823 0.022 0.000 1.079 566 V HN 1.480 nan 8.190 nan 0.000 0.446 567 G N 0.428 109.251 108.800 0.038 0.000 2.616 567 G HA2 0.623 4.582 3.960 -0.000 0.000 0.268 567 G HA3 0.623 4.582 3.960 -0.000 0.000 0.268 567 G C -0.703 174.199 174.900 0.003 0.000 1.213 567 G CA -0.715 44.414 45.100 0.048 0.000 0.926 567 G HN 0.943 nan 8.290 nan 0.000 0.523 568 K N -0.362 120.023 120.400 -0.024 0.000 2.482 568 K HA 0.426 4.746 4.320 -0.000 0.000 0.257 568 K C -0.809 175.563 176.600 -0.381 0.000 0.969 568 K CA -0.707 55.448 56.287 -0.220 0.000 0.842 568 K CB 2.793 35.118 32.500 -0.291 0.000 1.359 568 K HN 0.508 nan 8.250 nan 0.000 0.441 569 E N 0.972 120.866 120.200 -0.511 0.000 2.227 569 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 569 E C -1.076 175.040 176.600 -0.807 0.000 0.990 569 E CA -0.728 55.424 56.400 -0.415 0.000 0.856 569 E CB 1.174 30.765 29.700 -0.182 0.000 1.159 569 E HN 0.246 nan 8.360 nan 0.000 0.401 570 F N 1.191 121.146 119.950 0.009 0.000 2.591 570 F HA 0.183 4.710 4.527 -0.000 0.000 0.309 570 F C 0.555 176.359 175.800 0.006 0.000 1.098 570 F CA -1.181 56.823 58.000 0.008 0.000 0.937 570 F CB 1.251 40.255 39.000 0.007 0.000 1.250 570 F HN 0.356 nan 8.300 nan 0.000 0.447 571 N N 2.405 121.203 118.700 0.163 0.000 2.347 571 N HA 0.055 4.795 4.740 -0.000 0.000 0.253 571 N C 0.701 176.271 175.510 0.100 0.000 1.274 571 N CA -0.323 52.784 53.050 0.096 0.000 0.941 571 N CB 0.751 39.274 38.487 0.061 0.000 1.200 571 N HN 0.858 nan 8.380 nan 0.000 0.514 572 K N -0.116 120.322 120.400 0.063 0.000 2.442 572 K HA -0.044 4.276 4.320 -0.000 0.000 0.198 572 K C 1.031 177.655 176.600 0.039 0.000 1.044 572 K CA 1.081 57.397 56.287 0.048 0.000 0.948 572 K CB -0.239 32.280 32.500 0.032 0.000 0.762 572 K HN 0.494 nan 8.250 nan 0.000 0.472 573 L N 1.321 122.570 121.223 0.044 0.000 2.818 573 L HA 0.174 4.514 4.340 -0.000 0.000 0.243 573 L C 0.150 177.043 176.870 0.037 0.000 1.185 573 L CA 0.022 54.882 54.840 0.032 0.000 0.988 573 L CB 0.293 42.369 42.059 0.028 0.000 1.292 573 L HN 0.182 nan 8.230 nan 0.000 0.519 574 E N -0.486 119.748 120.200 0.058 0.000 2.989 574 E HA 0.021 4.371 4.350 -0.000 0.000 0.207 574 E C 0.826 177.405 176.600 -0.035 0.000 0.989 574 E CA -0.176 56.258 56.400 0.056 0.000 1.186 574 E CB 0.802 30.613 29.700 0.185 0.000 1.141 574 E HN 0.008 nan 8.360 nan 0.000 0.454 575 K N 1.433 121.808 120.400 -0.041 0.000 2.097 575 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 575 K C 1.777 178.293 176.600 -0.139 0.000 1.049 575 K CA 1.411 57.648 56.287 -0.084 0.000 0.933 575 K CB 0.151 32.624 32.500 -0.045 0.000 0.717 575 K HN 0.060 nan 8.250 nan 0.000 0.442 576 R N -0.536 119.900 120.500 -0.108 0.000 2.075 576 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 576 R C 2.450 178.645 176.300 -0.175 0.000 1.126 576 R CA 1.732 57.764 56.100 -0.113 0.000 0.963 576 R CB -0.313 29.946 30.300 -0.069 0.000 0.858 576 R HN 0.282 nan 8.270 nan 0.000 0.435 577 M N 0.713 120.189 119.600 -0.207 0.000 2.175 577 M HA -0.172 4.308 4.480 -0.000 0.000 0.264 577 M C 2.151 178.031 176.300 -0.699 0.000 1.063 577 M CA 1.639 56.767 55.300 -0.286 0.000 1.119 577 M CB 0.042 32.570 32.600 -0.120 0.000 1.377 577 M HN 0.115 nan 8.290 nan 0.000 0.415 578 E N 0.061 119.667 120.200 -0.989 0.000 2.110 578 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 578 E C 1.424 177.710 176.600 -0.525 0.000 0.988 578 E CA 1.313 56.959 56.400 -1.258 0.000 0.804 578 E CB 0.052 29.330 29.700 -0.703 0.000 0.745 578 E HN 0.539 nan 8.360 nan 0.000 0.458 579 N N 0.771 119.277 118.700 -0.324 0.000 2.270 579 N HA -0.112 4.628 4.740 -0.000 0.000 0.181 579 N C 1.854 177.269 175.510 -0.159 0.000 1.016 579 N CA 0.434 53.373 53.050 -0.184 0.000 0.870 579 N CB -0.196 38.213 38.487 -0.130 0.000 0.979 579 N HN 0.257 nan 8.380 nan 0.000 0.431 580 L N 0.828 121.943 121.223 -0.179 0.000 2.027 580 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 580 L C 1.947 178.756 176.870 -0.101 0.000 1.074 580 L CA 1.358 56.124 54.840 -0.123 0.000 0.745 580 L CB -0.298 41.699 42.059 -0.103 0.000 0.898 580 L HN 0.116 nan 8.230 nan 0.000 0.433 581 N N 0.362 118.989 118.700 -0.121 0.000 2.149 581 N HA -0.269 4.471 4.740 -0.000 0.000 0.188 581 N C 1.626 177.133 175.510 -0.005 0.000 1.019 581 N CA 1.760 54.803 53.050 -0.011 0.000 0.857 581 N CB -0.134 38.404 38.487 0.085 0.000 0.997 581 N HN 0.270 nan 8.380 nan 0.000 0.426 582 N N 0.611 119.280 118.700 -0.051 0.000 2.142 582 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 582 N C 1.490 176.976 175.510 -0.041 0.000 1.023 582 N CA 1.151 54.185 53.050 -0.026 0.000 0.852 582 N CB -0.189 38.272 38.487 -0.044 0.000 0.998 582 N HN 0.295 nan 8.380 nan 0.000 0.424 583 K N -0.108 120.249 120.400 -0.072 0.000 2.057 583 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 583 K C 1.712 178.233 176.600 -0.133 0.000 1.049 583 K CA 1.180 57.412 56.287 -0.092 0.000 0.931 583 K CB -0.125 32.315 32.500 -0.100 0.000 0.714 583 K HN 0.003 nan 8.250 nan 0.000 0.440 584 V N 2.064 121.896 119.914 -0.138 0.000 2.261 584 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 584 V C 1.848 177.837 176.094 -0.175 0.000 1.047 584 V CA 2.205 64.364 62.300 -0.235 0.000 1.015 584 V CB -0.506 31.252 31.823 -0.108 0.000 0.642 584 V HN 0.423 nan 8.190 nan 0.000 0.446 585 D N -0.039 120.367 120.400 0.010 0.000 2.117 585 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 585 D C 1.921 178.278 176.300 0.095 0.000 0.987 585 D CA 1.502 55.572 54.000 0.117 0.000 0.829 585 D CB -0.363 40.507 40.800 0.117 0.000 0.961 585 D HN 0.427 nan 8.370 nan 0.000 0.460 586 D N 0.110 120.526 120.400 0.027 0.000 2.144 586 D HA -0.072 4.567 4.640 -0.000 0.000 0.200 586 D C 2.168 178.472 176.300 0.007 0.000 0.978 586 D CA 1.160 55.176 54.000 0.026 0.000 0.833 586 D CB -0.596 40.203 40.800 -0.001 0.000 0.961 586 D HN 0.251 nan 8.370 nan 0.000 0.470 587 G N -0.094 108.657 108.800 -0.083 0.000 2.421 587 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 587 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 587 G C 1.607 176.474 174.900 -0.055 0.000 1.171 587 G CA 0.204 45.218 45.100 -0.144 0.000 0.775 587 G HN 0.264 nan 8.290 nan 0.000 0.543 588 F N -0.298 119.680 119.950 0.047 0.000 2.186 588 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 588 F C 2.468 178.374 175.800 0.176 0.000 1.090 588 F CA 0.241 58.299 58.000 0.096 0.000 1.307 588 F CB -0.074 39.040 39.000 0.191 0.000 1.019 588 F HN 0.124 nan 8.300 nan 0.000 0.489 589 L N 0.489 121.918 121.223 0.344 0.000 2.046 589 L HA -0.212 4.127 4.340 -0.000 0.000 0.208 589 L C 1.782 178.780 176.870 0.214 0.000 1.077 589 L CA 1.867 56.875 54.840 0.279 0.000 0.747 589 L CB -0.937 41.234 42.059 0.186 0.000 0.896 589 L HN -0.038 nan 8.230 nan 0.000 0.432 590 D N -0.289 120.191 120.400 0.132 0.000 2.117 590 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 590 D C 2.343 178.697 176.300 0.090 0.000 0.987 590 D CA 1.862 55.915 54.000 0.088 0.000 0.829 590 D CB -0.109 40.703 40.800 0.019 0.000 0.961 590 D HN 0.434 nan 8.370 nan 0.000 0.460 591 I N -0.597 119.992 120.570 0.031 0.000 2.252 591 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 591 I C 2.228 178.323 176.117 -0.037 0.000 1.102 591 I CA 0.961 62.213 61.300 -0.080 0.000 1.385 591 I CB -0.234 37.637 38.000 -0.216 0.000 1.064 591 I HN 0.079 nan 8.210 nan 0.000 0.414 592 W N 0.700 122.084 121.300 0.140 0.000 2.436 592 W HA -0.141 4.519 4.660 -0.000 0.000 0.284 592 W C 2.696 179.277 176.519 0.104 0.000 1.225 592 W CA 0.938 58.349 57.345 0.109 0.000 1.271 592 W CB -0.450 29.055 29.460 0.077 0.000 1.114 592 W HN -0.007 nan 8.180 nan 0.000 0.559 593 T N -0.596 114.150 114.554 0.320 0.000 2.737 593 T HA -0.289 4.061 4.350 -0.000 0.000 0.265 593 T C 1.332 176.150 174.700 0.197 0.000 1.038 593 T CA 1.515 63.746 62.100 0.219 0.000 1.144 593 T CB -0.817 68.153 68.868 0.169 0.000 0.866 593 T HN 0.208 nan 8.240 nan 0.000 0.434 594 Y N 2.750 123.090 120.300 0.068 0.000 2.097 594 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 594 Y C 2.275 178.197 175.900 0.037 0.000 1.152 594 Y CA 1.569 59.689 58.100 0.032 0.000 1.136 594 Y CB -0.452 38.008 38.460 -0.001 0.000 0.975 594 Y HN 0.084 nan 8.280 nan 0.000 0.498 595 N N 0.579 119.432 118.700 0.254 0.000 2.043 595 N HA -0.228 4.512 4.740 -0.000 0.000 0.193 595 N C 2.004 177.572 175.510 0.097 0.000 1.037 595 N CA 1.806 54.947 53.050 0.151 0.000 0.851 595 N CB -1.021 37.558 38.487 0.153 0.000 1.027 595 N HN 0.558 nan 8.380 nan 0.000 0.422 596 A N 1.161 124.080 122.820 0.164 0.000 1.865 596 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 596 A C 2.113 179.714 177.584 0.028 0.000 1.191 596 A CA 1.694 53.797 52.037 0.111 0.000 0.623 596 A CB -0.658 18.418 19.000 0.126 0.000 0.826 596 A HN 0.391 nan 8.150 nan 0.000 0.444 597 E N -0.653 119.546 120.200 -0.003 0.000 2.077 597 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 597 E C 1.969 178.506 176.600 -0.104 0.000 0.989 597 E CA 0.841 57.212 56.400 -0.048 0.000 0.800 597 E CB -0.185 29.486 29.700 -0.049 0.000 0.746 597 E HN 0.396 nan 8.360 nan 0.000 0.452 598 L N 0.787 121.891 121.223 -0.199 0.000 2.027 598 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 598 L C 2.433 179.234 176.870 -0.115 0.000 1.074 598 L CA 1.200 55.900 54.840 -0.233 0.000 0.745 598 L CB -0.798 41.001 42.059 -0.434 0.000 0.898 598 L HN 0.233 nan 8.230 nan 0.000 0.433 599 L N -0.708 120.474 121.223 -0.069 0.000 2.042 599 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 599 L C 2.451 179.307 176.870 -0.023 0.000 1.076 599 L CA 1.581 56.406 54.840 -0.026 0.000 0.749 599 L CB -0.576 41.491 42.059 0.013 0.000 0.893 599 L HN -0.002 nan 8.230 nan 0.000 0.432 600 V N -0.530 119.372 119.914 -0.021 0.000 2.307 600 V HA -0.297 3.823 4.120 -0.000 0.000 0.245 600 V C 2.546 178.626 176.094 -0.023 0.000 1.045 600 V CA 1.963 64.254 62.300 -0.016 0.000 1.024 600 V CB -0.540 31.277 31.823 -0.010 0.000 0.651 600 V HN 0.426 nan 8.190 nan 0.000 0.449 601 L N -0.960 120.241 121.223 -0.036 0.000 2.012 601 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 601 L C 2.438 179.290 176.870 -0.031 0.000 1.073 601 L CA 1.277 56.095 54.840 -0.036 0.000 0.748 601 L CB -0.578 41.450 42.059 -0.052 0.000 0.891 601 L HN 0.290 nan 8.230 nan 0.000 0.431 602 L N -0.612 120.588 121.223 -0.037 0.000 2.093 602 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 602 L C 2.597 179.455 176.870 -0.021 0.000 1.085 602 L CA 1.608 56.431 54.840 -0.029 0.000 0.755 602 L CB -0.813 41.227 42.059 -0.033 0.000 0.904 602 L HN 0.202 nan 8.230 nan 0.000 0.435 603 E N -0.785 119.402 120.200 -0.022 0.000 2.216 603 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 603 E C 1.910 178.500 176.600 -0.018 0.000 0.988 603 E CA 0.332 56.718 56.400 -0.024 0.000 0.834 603 E CB -0.224 29.460 29.700 -0.026 0.000 0.772 603 E HN 0.442 nan 8.360 nan 0.000 0.479 604 N N 1.144 119.838 118.700 -0.011 0.000 2.188 604 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 604 N C 1.780 177.294 175.510 0.006 0.000 1.018 604 N CA 0.967 54.016 53.050 -0.001 0.000 0.858 604 N CB -0.160 38.325 38.487 -0.002 0.000 0.989 604 N HN 0.179 nan 8.380 nan 0.000 0.426 605 E N 1.198 121.399 120.200 0.002 0.000 2.051 605 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 605 E C 1.797 178.413 176.600 0.027 0.000 0.991 605 E CA 1.119 57.526 56.400 0.011 0.000 0.799 605 E CB 0.079 29.781 29.700 0.002 0.000 0.748 605 E HN 0.104 nan 8.360 nan 0.000 0.449 606 R N -0.255 120.254 120.500 0.016 0.000 2.096 606 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 606 R C 2.370 178.689 176.300 0.032 0.000 1.127 606 R CA 1.697 57.810 56.100 0.023 0.000 0.968 606 R CB -1.001 29.291 30.300 -0.014 0.000 0.861 606 R HN 0.286 nan 8.270 nan 0.000 0.440 607 T N 1.980 116.538 114.554 0.007 0.000 2.777 607 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 607 T C 2.037 176.773 174.700 0.061 0.000 1.040 607 T CA 0.824 62.926 62.100 0.004 0.000 1.141 607 T CB -0.091 68.774 68.868 -0.005 0.000 0.868 607 T HN 0.132 nan 8.240 nan 0.000 0.444 608 L N 0.986 122.260 121.223 0.085 0.000 2.056 608 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 608 L C 2.465 179.401 176.870 0.109 0.000 1.078 608 L CA 1.174 56.079 54.840 0.108 0.000 0.749 608 L CB -0.658 41.435 42.059 0.057 0.000 0.901 608 L HN 0.197 nan 8.230 nan 0.000 0.433 609 D N -0.071 120.406 120.400 0.129 0.000 2.144 609 D HA -0.214 4.426 4.640 -0.000 0.000 0.199 609 D C 1.924 178.327 176.300 0.172 0.000 0.984 609 D CA 1.137 55.269 54.000 0.220 0.000 0.834 609 D CB -0.225 40.737 40.800 0.271 0.000 0.955 609 D HN 0.184 nan 8.370 nan 0.000 0.465 610 F N 2.317 122.217 119.950 -0.082 0.000 2.046 610 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 610 F C 2.439 178.080 175.800 -0.264 0.000 1.123 610 F CA 1.656 59.524 58.000 -0.220 0.000 1.199 610 F CB -0.563 38.264 39.000 -0.288 0.000 0.972 610 F HN 0.034 nan 8.300 nan 0.000 0.474 611 H N -0.501 118.426 119.070 -0.238 0.000 2.319 611 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 611 H C 2.074 177.173 175.328 -0.382 0.000 1.092 611 H CA 1.732 57.575 56.048 -0.342 0.000 1.302 611 H CB -0.862 28.786 29.762 -0.191 0.000 1.373 611 H HN 0.311 nan 8.280 nan 0.000 0.497 612 D N 0.281 120.621 120.400 -0.101 0.000 2.116 612 D HA -0.152 4.488 4.640 -0.000 0.000 0.193 612 D C 2.439 178.573 176.300 -0.276 0.000 0.998 612 D CA 1.608 55.543 54.000 -0.109 0.000 0.836 612 D CB -0.209 40.646 40.800 0.092 0.000 0.951 612 D HN 0.218 nan 8.370 nan 0.000 0.449 613 S N -0.464 114.912 115.700 -0.541 0.000 2.383 613 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 613 S C 1.772 175.990 174.600 -0.638 0.000 1.030 613 S CA 1.343 58.954 58.200 -0.981 0.000 1.002 613 S CB -0.297 62.086 63.200 -1.360 0.000 0.829 613 S HN 0.244 nan 8.310 nan 0.000 0.467 614 N N 1.044 119.327 118.700 -0.694 0.000 2.142 614 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 614 N C 1.811 176.897 175.510 -0.708 0.000 1.023 614 N CA 1.459 54.054 53.050 -0.759 0.000 0.852 614 N CB -0.771 37.058 38.487 -1.098 0.000 0.998 614 N HN 0.323 nan 8.380 nan 0.000 0.424 615 V N 1.523 121.028 119.914 -0.682 0.000 2.358 615 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 615 V C 2.433 178.403 176.094 -0.207 0.000 1.047 615 V CA 1.380 63.407 62.300 -0.456 0.000 1.035 615 V CB -0.431 31.161 31.823 -0.385 0.000 0.658 615 V HN 0.223 nan 8.190 nan 0.000 0.452 616 K N 1.431 121.726 120.400 -0.176 0.000 2.002 616 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 616 K C 1.852 178.500 176.600 0.079 0.000 1.048 616 K CA 1.954 58.257 56.287 0.027 0.000 0.930 616 K CB -0.623 31.907 32.500 0.050 0.000 0.714 616 K HN 0.421 nan 8.250 nan 0.000 0.438 617 N N 0.533 119.195 118.700 -0.062 0.000 2.223 617 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 617 N C 1.623 177.130 175.510 -0.005 0.000 1.016 617 N CA 1.171 54.201 53.050 -0.033 0.000 0.863 617 N CB -0.315 38.109 38.487 -0.105 0.000 0.983 617 N HN 0.186 nan 8.380 nan 0.000 0.429 618 L N 0.274 121.470 121.223 -0.045 0.000 2.027 618 L HA -0.121 4.219 4.340 -0.000 0.000 0.206 618 L C 2.204 179.117 176.870 0.071 0.000 1.074 618 L CA 1.463 56.293 54.840 -0.017 0.000 0.745 618 L CB -1.018 40.986 42.059 -0.092 0.000 0.898 618 L HN 0.109 nan 8.230 nan 0.000 0.433 619 Y N 0.449 120.772 120.300 0.039 0.000 2.128 619 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 619 Y C 2.386 178.381 175.900 0.159 0.000 1.154 619 Y CA 2.108 60.309 58.100 0.169 0.000 1.149 619 Y CB -0.058 38.576 38.460 0.290 0.000 0.976 619 Y HN 0.284 nan 8.280 nan 0.000 0.505 620 E N 0.503 120.813 120.200 0.183 0.000 2.204 620 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 620 E C 2.041 178.621 176.600 -0.032 0.000 0.989 620 E CA 1.048 57.491 56.400 0.072 0.000 0.824 620 E CB -0.248 29.529 29.700 0.128 0.000 0.756 620 E HN 0.543 nan 8.360 nan 0.000 0.477 621 K N 0.788 121.173 120.400 -0.025 0.000 2.025 621 K HA -0.077 4.242 4.320 -0.000 0.000 0.207 621 K C 2.072 178.609 176.600 -0.104 0.000 1.049 621 K CA 0.994 57.258 56.287 -0.037 0.000 0.933 621 K CB 0.137 32.636 32.500 -0.002 0.000 0.714 621 K HN -0.089 nan 8.250 nan 0.000 0.438 622 V N 1.872 121.690 119.914 -0.162 0.000 2.427 622 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 622 V C 2.403 178.171 176.094 -0.544 0.000 1.051 622 V CA 1.887 63.997 62.300 -0.317 0.000 1.048 622 V CB -0.462 31.170 31.823 -0.318 0.000 0.666 622 V HN 0.413 nan 8.190 nan 0.000 0.456 623 K N 1.113 121.202 120.400 -0.517 0.000 2.063 623 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 623 K C 2.278 178.739 176.600 -0.231 0.000 1.048 623 K CA 1.963 58.011 56.287 -0.398 0.000 0.928 623 K CB -0.263 32.117 32.500 -0.199 0.000 0.713 623 K HN 0.617 nan 8.250 nan 0.000 0.442 624 S N 0.004 115.612 115.700 -0.154 0.000 2.474 624 S HA -0.118 4.352 4.470 -0.000 0.000 0.235 624 S C 1.776 176.328 174.600 -0.079 0.000 0.997 624 S CA 0.712 58.864 58.200 -0.080 0.000 0.949 624 S CB -0.047 63.128 63.200 -0.041 0.000 0.766 624 S HN 0.410 nan 8.310 nan 0.000 0.517 625 Q N 0.602 120.315 119.800 -0.144 0.000 2.134 625 Q HA 0.276 4.616 4.340 -0.000 0.000 0.195 625 Q C 1.478 177.409 176.000 -0.115 0.000 0.958 625 Q CA 0.771 56.521 55.803 -0.087 0.000 0.840 625 Q CB -0.155 28.501 28.738 -0.137 0.000 0.918 625 Q HN 0.541 nan 8.270 nan 0.000 0.467 626 L N 1.221 122.232 121.223 -0.352 0.000 2.672 626 L HA 0.055 4.395 4.340 -0.000 0.000 0.236 626 L C 1.483 178.221 176.870 -0.219 0.000 1.186 626 L CA -0.035 54.567 54.840 -0.397 0.000 0.977 626 L CB -0.255 41.351 42.059 -0.756 0.000 1.203 626 L HN 0.129 nan 8.230 nan 0.000 0.448 627 K N 1.227 121.562 120.400 -0.109 0.000 2.030 627 K HA -0.191 4.129 4.320 -0.000 0.000 0.222 627 K C 0.458 177.040 176.600 -0.030 0.000 1.056 627 K CA 1.717 57.979 56.287 -0.042 0.000 0.957 627 K CB -0.126 32.375 32.500 0.002 0.000 0.727 627 K HN 0.430 nan 8.250 nan 0.000 0.452 628 N N 0.453 119.153 118.700 0.001 0.000 2.735 628 N HA 0.127 4.867 4.740 -0.000 0.000 0.312 628 N C -0.638 174.877 175.510 0.009 0.000 1.843 628 N CA 0.014 53.090 53.050 0.043 0.000 0.945 628 N CB 0.938 39.489 38.487 0.108 0.000 1.299 628 N HN 0.205 nan 8.380 nan 0.000 0.489 629 N N -0.031 118.498 118.700 -0.286 0.000 1.938 629 N HA 0.176 4.915 4.740 -0.000 0.000 0.225 629 N C -0.643 174.335 175.510 -0.887 0.000 1.400 629 N CA 0.105 52.962 53.050 -0.321 0.000 0.772 629 N CB 1.928 40.516 38.487 0.170 0.000 1.124 629 N HN 0.330 nan 8.380 nan 0.000 0.513 630 A N 0.925 122.970 122.820 -1.290 0.000 2.566 630 A HA 0.564 4.884 4.320 -0.000 0.000 0.290 630 A C -1.606 175.623 177.584 -0.592 0.000 1.071 630 A CA -0.749 50.687 52.037 -1.002 0.000 0.658 630 A CB 1.297 19.875 19.000 -0.704 0.000 1.285 630 A HN 0.085 nan 8.150 nan 0.000 0.427 631 K N 0.793 121.092 120.400 -0.167 0.000 2.270 631 K HA 0.651 4.971 4.320 -0.000 0.000 0.255 631 K C -0.805 175.767 176.600 -0.046 0.000 0.936 631 K CA -0.472 55.822 56.287 0.012 0.000 0.809 631 K CB 2.027 34.621 32.500 0.156 0.000 1.131 631 K HN 0.576 nan 8.250 nan 0.000 0.427 632 E N 3.177 123.327 120.200 -0.082 0.000 2.328 632 E HA -0.020 4.330 4.350 -0.000 0.000 0.265 632 E C 0.734 177.220 176.600 -0.189 0.000 1.057 632 E CA -0.301 55.938 56.400 -0.270 0.000 0.916 632 E CB 0.446 30.038 29.700 -0.180 0.000 0.993 632 E HN 0.527 nan 8.360 nan 0.000 0.446 633 I N 2.268 122.703 120.570 -0.226 0.000 2.493 633 I HA -0.119 4.051 4.170 -0.000 0.000 0.254 633 I C 1.705 177.770 176.117 -0.087 0.000 1.160 633 I CA 1.523 62.762 61.300 -0.102 0.000 1.445 633 I CB -1.001 36.964 38.000 -0.059 0.000 1.086 633 I HN 0.878 nan 8.210 nan 0.000 0.433 634 G N 0.479 109.199 108.800 -0.134 0.000 2.339 634 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.209 634 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.209 634 G C 0.549 175.413 174.900 -0.060 0.000 1.015 634 G CA -0.124 44.909 45.100 -0.111 0.000 0.635 634 G HN 0.312 nan 8.290 nan 0.000 0.499 635 N N 1.497 120.206 118.700 0.016 0.000 2.635 635 N HA 0.440 5.180 4.740 -0.000 0.000 0.307 635 N C 1.315 176.917 175.510 0.154 0.000 1.433 635 N CA 1.011 54.134 53.050 0.120 0.000 0.973 635 N CB 0.537 39.074 38.487 0.083 0.000 1.304 635 N HN 1.442 nan 8.380 nan 0.000 0.507 636 G N -0.447 108.463 108.800 0.183 0.000 2.175 636 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 636 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 636 G C 0.281 175.395 174.900 0.357 0.000 0.982 636 G CA 0.073 45.370 45.100 0.329 0.000 0.641 636 G HN 0.459 nan 8.290 nan 0.000 0.527 637 C N -0.226 119.131 119.300 0.094 0.000 2.401 637 C HA 0.916 5.376 4.460 -0.000 0.000 0.356 637 C C -0.306 174.490 174.990 -0.323 0.000 1.192 637 C CA -0.725 58.345 59.018 0.086 0.000 2.028 637 C CB 0.802 28.626 27.740 0.140 0.000 2.344 637 C HN 0.303 nan 8.230 nan 0.000 0.525 638 F N 0.496 120.453 119.950 0.011 0.000 2.557 638 F HA 0.374 4.901 4.527 -0.000 0.000 0.316 638 F C 0.110 175.776 175.800 -0.223 0.000 1.141 638 F CA -0.470 57.422 58.000 -0.180 0.000 0.922 638 F CB 1.053 39.816 39.000 -0.395 0.000 1.194 638 F HN 0.512 nan 8.300 nan 0.000 0.443 639 E N 3.213 123.398 120.200 -0.025 0.000 2.109 639 E HA 0.327 4.677 4.350 -0.000 0.000 0.278 639 E C -1.063 175.522 176.600 -0.025 0.000 0.954 639 E CA -0.693 55.736 56.400 0.048 0.000 0.779 639 E CB 1.048 30.804 29.700 0.093 0.000 1.093 639 E HN 0.318 nan 8.360 nan 0.000 0.401 640 F N 1.922 121.900 119.950 0.048 0.000 2.518 640 F HA 0.021 4.548 4.527 -0.000 0.000 0.359 640 F C 1.392 177.239 175.800 0.079 0.000 1.118 640 F CA 0.176 58.176 58.000 0.000 0.000 1.287 640 F CB 0.235 39.262 39.000 0.045 0.000 1.132 640 F HN 0.638 nan 8.300 nan 0.000 0.587 641 Y N 0.265 120.595 120.300 0.049 0.000 2.224 641 Y HA -0.162 4.388 4.550 -0.000 0.000 0.289 641 Y C 1.406 177.164 175.900 -0.236 0.000 1.146 641 Y CA 0.421 58.408 58.100 -0.188 0.000 1.182 641 Y CB 0.023 38.227 38.460 -0.426 0.000 0.983 641 Y HN 0.523 nan 8.280 nan 0.000 0.524 642 H N -0.520 118.745 119.070 0.325 0.000 3.513 642 H HA 0.350 4.905 4.556 -0.000 0.000 0.278 642 H C -0.157 175.256 175.328 0.142 0.000 1.683 642 H CA -0.968 55.191 56.048 0.184 0.000 1.552 642 H CB 0.266 30.100 29.762 0.121 0.000 1.474 642 H HN -0.103 nan 8.280 nan 0.000 0.870 643 K N -0.240 120.290 120.400 0.217 0.000 2.120 643 K HA 0.273 4.593 4.320 -0.000 0.000 0.245 643 K C 0.024 176.602 176.600 -0.037 0.000 1.024 643 K CA -0.087 56.240 56.287 0.066 0.000 0.906 643 K CB 0.824 33.345 32.500 0.035 0.000 1.051 643 K HN 0.412 nan 8.250 nan 0.000 0.491 644 C N 1.855 121.055 119.300 -0.168 0.000 3.897 644 C HA -0.007 4.453 4.460 -0.000 0.000 0.304 644 C C 0.127 174.985 174.990 -0.220 0.000 2.314 644 C CA -0.006 58.815 59.018 -0.327 0.000 1.559 644 C CB -1.688 25.448 27.740 -1.007 0.000 3.163 644 C HN 1.126 nan 8.230 nan 0.000 0.476 645 D N 2.137 122.466 120.400 -0.118 0.000 3.890 645 D HA -0.329 4.311 4.640 -0.000 0.000 0.208 645 D C 0.633 176.889 176.300 -0.073 0.000 0.754 645 D CA 2.482 56.439 54.000 -0.072 0.000 0.792 645 D CB -0.693 40.078 40.800 -0.048 0.000 0.378 645 D HN 0.643 nan 8.370 nan 0.000 0.293 646 N N -1.806 116.854 118.700 -0.068 0.000 2.380 646 N HA -0.003 4.737 4.740 -0.000 0.000 0.227 646 N C 1.332 176.772 175.510 -0.116 0.000 1.139 646 N CA 0.039 53.032 53.050 -0.095 0.000 0.843 646 N CB 0.538 38.986 38.487 -0.064 0.000 1.327 646 N HN 0.265 nan 8.380 nan 0.000 0.470 647 E N 1.139 121.291 120.200 -0.080 0.000 2.208 647 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 647 E C 1.774 178.336 176.600 -0.064 0.000 0.988 647 E CA 0.395 56.753 56.400 -0.070 0.000 0.828 647 E CB -0.110 29.561 29.700 -0.049 0.000 0.763 647 E HN 0.278 nan 8.360 nan 0.000 0.478 648 C N 0.200 119.462 119.300 -0.062 0.000 2.492 648 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 648 C C 2.522 177.487 174.990 -0.042 0.000 1.335 648 C CA 0.181 59.188 59.018 -0.018 0.000 1.734 648 C CB -0.733 26.994 27.740 -0.021 0.000 2.027 648 C HN 0.342 nan 8.230 nan 0.000 0.496 649 M N 0.737 120.253 119.600 -0.139 0.000 2.108 649 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 649 M C 1.964 178.153 176.300 -0.184 0.000 1.066 649 M CA 1.759 56.955 55.300 -0.174 0.000 1.107 649 M CB -1.613 30.852 32.600 -0.225 0.000 1.356 649 M HN 0.459 nan 8.290 nan 0.000 0.406 650 E N 0.806 120.905 120.200 -0.170 0.000 2.110 650 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 650 E C 1.967 178.500 176.600 -0.111 0.000 0.988 650 E CA 1.794 58.097 56.400 -0.161 0.000 0.804 650 E CB -0.125 29.500 29.700 -0.124 0.000 0.745 650 E HN 0.539 nan 8.360 nan 0.000 0.458 651 S N -1.023 114.648 115.700 -0.048 0.000 2.419 651 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 651 S C 1.982 176.598 174.600 0.025 0.000 1.016 651 S CA 1.193 59.399 58.200 0.010 0.000 0.974 651 S CB -0.395 62.848 63.200 0.071 0.000 0.786 651 S HN 0.127 nan 8.310 nan 0.000 0.492 652 V N 1.986 121.878 119.914 -0.036 0.000 2.535 652 V HA 0.005 4.125 4.120 -0.000 0.000 0.246 652 V C 2.866 178.834 176.094 -0.210 0.000 1.045 652 V CA 1.490 63.715 62.300 -0.124 0.000 1.058 652 V CB -0.694 31.023 31.823 -0.177 0.000 0.689 652 V HN 0.443 nan 8.190 nan 0.000 0.461 653 R N 1.884 122.168 120.500 -0.360 0.000 2.075 653 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 653 R C 1.709 177.941 176.300 -0.113 0.000 1.126 653 R CA 1.779 57.575 56.100 -0.506 0.000 0.963 653 R CB -0.487 29.489 30.300 -0.540 0.000 0.858 653 R HN 0.782 nan 8.270 nan 0.000 0.435 654 N N -0.376 118.281 118.700 -0.072 0.000 2.362 654 N HA 0.058 4.798 4.740 -0.000 0.000 0.204 654 N C 0.559 176.075 175.510 0.011 0.000 1.166 654 N CA 0.608 53.654 53.050 -0.008 0.000 0.831 654 N CB 0.679 39.156 38.487 -0.017 0.000 1.008 654 N HN 0.234 nan 8.380 nan 0.000 0.472 655 G N -0.897 107.911 108.800 0.014 0.000 2.221 655 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.265 655 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.265 655 G C 0.648 175.564 174.900 0.026 0.000 1.041 655 G CA 1.085 46.200 45.100 0.024 0.000 0.807 655 G HN 0.674 nan 8.290 nan 0.000 0.502 656 T N -4.934 109.640 114.554 0.033 0.000 3.556 656 T HA 0.371 4.721 4.350 -0.000 0.000 0.204 656 T C 1.383 176.145 174.700 0.102 0.000 0.896 656 T CA 1.019 63.138 62.100 0.031 0.000 1.380 656 T CB 0.203 69.067 68.868 -0.008 0.000 1.584 656 T HN 1.431 nan 8.240 nan 0.000 0.411 657 Y N 2.305 122.558 120.300 -0.079 0.000 2.730 657 Y HA -0.395 4.155 4.550 -0.000 0.000 0.479 657 Y C -0.462 175.365 175.900 -0.122 0.000 1.088 657 Y CA 2.374 60.433 58.100 -0.069 0.000 2.941 657 Y CB -1.903 36.547 38.460 -0.016 0.000 1.051 657 Y HN 0.718 nan 8.280 nan 0.000 0.592 658 D N -0.862 119.484 120.400 -0.091 0.000 4.307 658 D HA -0.216 4.424 4.640 -0.000 0.000 0.231 658 D C -0.571 175.502 176.300 -0.378 0.000 1.031 658 D CA 1.795 55.687 54.000 -0.181 0.000 1.233 658 D CB -1.163 39.530 40.800 -0.178 0.000 0.755 658 D HN 0.618 nan 8.370 nan 0.000 0.379 659 Y N -0.845 119.303 120.300 -0.253 0.000 3.321 659 Y HA 0.130 4.680 4.550 -0.000 0.000 0.234 659 Y C -2.187 173.691 175.900 -0.036 0.000 0.930 659 Y CA -1.321 56.643 58.100 -0.227 0.000 1.217 659 Y CB 0.613 38.787 38.460 -0.476 0.000 1.278 659 Y HN 0.272 nan 8.280 nan 0.000 0.689 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.187 63.100 0.145 0.000 0.800 660 P CB 0.000 31.765 31.700 0.108 0.000 0.726