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 3htq_1_B DATA FIRST_RESID 501 DATA SEQUENCE GLFGAMAGFI EGGWTGMIDG WYGYHHQNEQ GSGYAADQKS TQNAIDGITN DATA SEQUENCE KVNSIIEKMN TQFTAVGKEF NNLERRIENL NKKVDDGFLD VWTYNAELLV DATA SEQUENCE LLENERTLDF HDSNVRNLYE KVKSQLRNNA KEIGNGCFEF YHKcDDEcME DATA SEQUENCE SVKNGTYDYP 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 0.000 174.885 174.900 -0.026 0.000 0.946 501 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 502 L N -0.377 120.830 121.223 -0.027 0.000 2.083 502 L HA 0.293 4.633 4.340 0.000 0.000 0.209 502 L C 1.848 178.514 176.870 -0.339 0.000 1.083 502 L CA 1.791 56.513 54.840 -0.197 0.000 0.752 502 L CB -0.418 41.481 42.059 -0.266 0.000 0.899 502 L HN 0.486 nan 8.230 nan 0.000 0.433 503 F N -0.583 119.343 119.950 -0.040 0.000 2.645 503 F HA 0.347 4.875 4.527 0.000 0.000 0.300 503 F C 1.838 177.626 175.800 -0.020 0.000 1.115 503 F CA 0.339 58.322 58.000 -0.030 0.000 1.355 503 F CB -0.486 38.483 39.000 -0.051 0.000 1.026 503 F HN 0.132 nan 8.300 nan 0.000 0.536 504 G N 0.442 109.285 108.800 0.070 0.000 2.205 504 G HA2 -0.418 3.542 3.960 0.000 0.000 0.269 504 G HA3 -0.418 3.542 3.960 0.000 0.000 0.269 504 G C 1.344 176.180 174.900 -0.106 0.000 0.977 504 G CA 0.747 45.882 45.100 0.058 0.000 0.652 504 G HN 0.562 nan 8.290 nan 0.000 0.539 505 A N -0.596 122.026 122.820 -0.330 0.000 1.859 505 A HA 0.648 4.968 4.320 0.000 0.000 0.212 505 A C 1.297 178.504 177.584 -0.629 0.000 1.238 505 A CA 1.558 53.030 52.037 -0.942 0.000 0.613 505 A CB -0.124 18.391 19.000 -0.809 0.000 0.904 505 A HN 0.703 nan 8.150 nan 0.000 0.457 506 M N -0.005 119.370 119.600 -0.375 0.000 2.284 506 M HA 0.343 4.823 4.480 0.000 0.000 0.351 506 M C 0.911 177.082 176.300 -0.215 0.000 1.443 506 M CA 1.050 56.183 55.300 -0.278 0.000 1.031 506 M CB -0.113 32.373 32.600 -0.189 0.000 1.893 506 M HN 1.147 nan 8.290 nan 0.000 0.456 507 A N 3.160 125.859 122.820 -0.201 0.000 2.798 507 A HA -0.159 4.161 4.320 0.000 0.000 0.282 507 A C 0.818 178.326 177.584 -0.126 0.000 1.464 507 A CA 1.312 53.266 52.037 -0.138 0.000 0.844 507 A CB -2.379 16.560 19.000 -0.102 0.000 1.006 507 A HN 1.094 nan 8.150 nan 0.000 0.577 508 G N -1.218 107.472 108.800 -0.182 0.000 3.054 508 G HA2 0.488 4.449 3.960 0.000 0.000 0.201 508 G HA3 0.488 4.449 3.960 0.000 0.000 0.201 508 G C 0.613 175.458 174.900 -0.092 0.000 1.694 508 G CA 0.240 45.263 45.100 -0.129 0.000 0.742 508 G HN 1.147 nan 8.290 nan 0.000 0.790 509 F N 0.295 120.164 119.950 -0.136 0.000 2.802 509 F HA 0.498 5.025 4.527 0.000 0.000 0.300 509 F C 0.583 176.274 175.800 -0.181 0.000 1.168 509 F CA -0.193 57.710 58.000 -0.162 0.000 1.433 509 F CB -0.081 38.794 39.000 -0.207 0.000 1.115 509 F HN -0.084 nan 8.300 nan 0.000 0.582 510 I N 2.409 122.753 120.570 -0.378 0.000 2.925 510 I HA 0.085 4.255 4.170 0.000 0.000 0.296 510 I C 0.848 176.821 176.117 -0.240 0.000 1.413 510 I CA -0.227 60.892 61.300 -0.302 0.000 0.932 510 I CB 0.491 38.197 38.000 -0.490 0.000 1.873 510 I HN 0.189 nan 8.210 nan 0.000 0.619 511 E N 1.525 121.645 120.200 -0.133 0.000 2.448 511 E HA -0.067 4.284 4.350 0.000 0.000 0.203 511 E C 0.806 177.351 176.600 -0.091 0.000 1.046 511 E CA 0.413 56.753 56.400 -0.100 0.000 0.871 511 E CB 0.159 29.829 29.700 -0.050 0.000 0.790 511 E HN 0.584 nan 8.360 nan 0.000 0.545 512 G N -0.447 108.292 108.800 -0.101 0.000 2.695 512 G HA2 0.545 4.505 3.960 0.000 0.000 0.290 512 G HA3 0.545 4.505 3.960 0.000 0.000 0.290 512 G C -0.907 173.910 174.900 -0.139 0.000 1.410 512 G CA -0.487 44.566 45.100 -0.077 0.000 0.844 512 G HN 0.182 nan 8.290 nan 0.000 0.478 513 G N -1.227 107.515 108.800 -0.097 0.000 2.441 513 G HA2 0.517 4.477 3.960 0.000 0.000 0.334 513 G HA3 0.517 4.477 3.960 0.000 0.000 0.334 513 G C -1.085 173.845 174.900 0.051 0.000 1.161 513 G CA -0.635 44.377 45.100 -0.145 0.000 0.935 513 G HN 0.408 nan 8.290 nan 0.000 0.488 514 W N 1.376 122.633 121.300 -0.071 0.000 2.311 514 W HA 0.381 5.041 4.660 0.000 0.000 0.317 514 W C 1.067 177.445 176.519 -0.236 0.000 1.065 514 W CA -1.127 56.125 57.345 -0.155 0.000 1.364 514 W CB 0.740 30.099 29.460 -0.170 0.000 1.233 514 W HN 0.493 nan 8.180 nan 0.000 0.409 515 T N 1.965 116.523 114.554 0.005 0.000 2.951 515 T HA -0.058 4.293 4.350 0.000 0.000 0.268 515 T C 1.907 176.503 174.700 -0.174 0.000 1.073 515 T CA 1.987 64.052 62.100 -0.059 0.000 1.134 515 T CB 0.065 68.914 68.868 -0.032 0.000 0.884 515 T HN 0.566 nan 8.240 nan 0.000 0.479 516 G N 0.530 109.082 108.800 -0.414 0.000 2.484 516 G HA2 0.029 3.989 3.960 0.000 0.000 0.218 516 G HA3 0.029 3.989 3.960 0.000 0.000 0.218 516 G C 0.692 175.168 174.900 -0.708 0.000 1.130 516 G CA -0.124 44.577 45.100 -0.665 0.000 0.784 516 G HN 0.499 nan 8.290 nan 0.000 0.543 517 M N 2.111 121.339 119.600 -0.619 0.000 2.156 517 M HA 0.375 4.855 4.480 0.000 0.000 0.345 517 M C 0.929 177.208 176.300 -0.036 0.000 1.398 517 M CA -0.166 55.058 55.300 -0.128 0.000 1.148 517 M CB 0.474 33.211 32.600 0.230 0.000 1.663 517 M HN 0.255 nan 8.290 nan 0.000 0.464 518 I N 1.107 121.672 120.570 -0.008 0.000 4.082 518 I HA 0.254 4.424 4.170 0.000 0.000 0.337 518 I C 0.315 176.424 176.117 -0.012 0.000 1.352 518 I CA -0.214 61.078 61.300 -0.013 0.000 1.097 518 I CB 0.140 38.130 38.000 -0.016 0.000 1.048 518 I HN 0.533 nan 8.210 nan 0.000 0.393 519 D N 1.221 121.628 120.400 0.012 0.000 2.559 519 D HA 0.444 5.084 4.640 0.000 0.000 0.234 519 D C 0.545 176.818 176.300 -0.046 0.000 1.226 519 D CA -0.114 53.879 54.000 -0.013 0.000 0.830 519 D CB 0.730 41.544 40.800 0.024 0.000 1.028 519 D HN 0.421 nan 8.370 nan 0.000 0.492 520 G N -0.969 107.787 108.800 -0.074 0.000 2.322 520 G HA2 0.154 4.115 3.960 0.000 0.000 0.295 520 G HA3 0.154 4.115 3.960 0.000 0.000 0.295 520 G C -0.879 173.957 174.900 -0.107 0.000 1.369 520 G CA -0.776 44.238 45.100 -0.143 0.000 0.821 520 G HN -0.043 nan 8.290 nan 0.000 0.536 521 W N -0.456 120.632 121.300 -0.354 0.000 2.525 521 W HA 0.321 4.981 4.660 0.000 0.000 0.288 521 W C 0.073 176.283 176.519 -0.514 0.000 1.200 521 W CA 0.517 57.510 57.345 -0.587 0.000 1.349 521 W CB -0.226 28.592 29.460 -1.071 0.000 1.102 521 W HN 0.382 nan 8.180 nan 0.000 0.558 522 Y N -0.465 119.923 120.300 0.147 0.000 2.446 522 Y HA 0.721 5.271 4.550 0.000 0.000 0.345 522 Y C 0.685 176.560 175.900 -0.041 0.000 0.984 522 Y CA -1.303 56.778 58.100 -0.031 0.000 1.058 522 Y CB 1.195 39.614 38.460 -0.070 0.000 1.220 522 Y HN -0.095 nan 8.280 nan 0.000 0.455 523 G N 0.445 109.269 108.800 0.040 0.000 2.570 523 G HA2 0.524 4.484 3.960 0.000 0.000 0.310 523 G HA3 0.524 4.484 3.960 0.000 0.000 0.310 523 G C -2.254 172.675 174.900 0.048 0.000 1.266 523 G CA -0.863 44.236 45.100 -0.002 0.000 0.825 523 G HN 0.370 nan 8.290 nan 0.000 0.483 524 Y N -0.546 120.109 120.300 0.592 0.000 2.598 524 Y HA 0.781 5.331 4.550 0.000 0.000 0.340 524 Y C -0.022 176.154 175.900 0.459 0.000 1.038 524 Y CA -0.958 57.495 58.100 0.589 0.000 1.100 524 Y CB 2.204 40.865 38.460 0.334 0.000 1.281 524 Y HN 0.614 nan 8.280 nan 0.000 0.488 525 H N 2.318 121.551 119.070 0.272 0.000 3.181 525 H HA 0.210 4.766 4.556 0.000 0.000 0.331 525 H C -1.487 173.792 175.328 -0.082 0.000 0.988 525 H CA -0.580 55.290 56.048 -0.296 0.000 1.449 525 H CB 0.815 29.915 29.762 -1.105 0.000 1.749 525 H HN 0.998 nan 8.280 nan 0.000 0.501 526 H N 3.129 121.859 119.070 -0.568 0.000 2.615 526 H HA 0.495 5.051 4.556 0.000 0.000 0.346 526 H C -1.104 173.949 175.328 -0.459 0.000 1.200 526 H CA -0.985 54.882 56.048 -0.302 0.000 1.264 526 H CB 2.520 32.196 29.762 -0.144 0.000 1.699 526 H HN 0.435 nan 8.280 nan 0.000 0.567 527 Q N 2.296 121.980 119.800 -0.194 0.000 2.709 527 Q HA 0.216 4.556 4.340 0.000 0.000 0.232 527 Q C -1.709 174.282 176.000 -0.014 0.000 0.856 527 Q CA -0.533 55.159 55.803 -0.185 0.000 0.788 527 Q CB 0.654 29.337 28.738 -0.091 0.000 1.386 527 Q HN 0.924 nan 8.270 nan 0.000 0.453 528 N N 0.796 119.502 118.700 0.010 0.000 2.653 528 N HA 0.314 5.054 4.740 0.000 0.000 0.294 528 N C 0.134 175.634 175.510 -0.015 0.000 1.305 528 N CA -0.593 52.460 53.050 0.004 0.000 0.827 528 N CB 0.568 39.051 38.487 -0.008 0.000 1.415 528 N HN 0.392 nan 8.380 nan 0.000 0.546 529 E N -1.152 119.035 120.200 -0.022 0.000 2.333 529 E HA -0.189 4.161 4.350 0.000 0.000 0.198 529 E C 0.699 177.288 176.600 -0.017 0.000 1.007 529 E CA 0.981 57.370 56.400 -0.019 0.000 0.845 529 E CB 0.059 29.749 29.700 -0.017 0.000 0.766 529 E HN 0.508 nan 8.360 nan 0.000 0.507 530 Q N -0.454 119.337 119.800 -0.015 0.000 2.408 530 Q HA 0.157 4.498 4.340 0.000 0.000 0.205 530 Q C 0.264 176.260 176.000 -0.007 0.000 0.919 530 Q CA 0.654 56.450 55.803 -0.010 0.000 0.932 530 Q CB 0.990 29.721 28.738 -0.011 0.000 1.058 530 Q HN 0.210 nan 8.270 nan 0.000 0.517 531 G N -1.330 107.461 108.800 -0.016 0.000 2.352 531 G HA2 0.362 4.322 3.960 0.000 0.000 0.283 531 G HA3 0.362 4.322 3.960 0.000 0.000 0.283 531 G C -1.408 173.407 174.900 -0.142 0.000 1.308 531 G CA -0.275 44.797 45.100 -0.047 0.000 0.892 531 G HN 0.547 nan 8.290 nan 0.000 0.504 532 S N -1.692 113.848 115.700 -0.265 0.000 2.588 532 S HA 1.018 5.488 4.470 0.000 0.000 0.269 532 S C -0.268 173.945 174.600 -0.645 0.000 1.157 532 S CA 0.572 58.362 58.200 -0.683 0.000 0.824 532 S CB 1.557 64.454 63.200 -0.504 0.000 1.126 532 S HN 2.827 nan 8.310 nan 0.000 0.464 533 G N 0.046 108.238 108.800 -1.013 0.000 2.338 533 G HA2 0.481 4.441 3.960 0.000 0.000 0.295 533 G HA3 0.481 4.441 3.960 0.000 0.000 0.295 533 G C -2.399 172.220 174.900 -0.468 0.000 1.461 533 G CA -0.792 44.007 45.100 -0.501 0.000 0.817 533 G HN 0.676 nan 8.290 nan 0.000 0.556 534 Y N 0.009 120.310 120.300 0.001 0.000 2.323 534 Y HA 0.668 5.218 4.550 0.000 0.000 0.331 534 Y C 0.678 176.677 175.900 0.164 0.000 1.092 534 Y CA 0.147 58.300 58.100 0.089 0.000 1.150 534 Y CB 2.358 40.873 38.460 0.092 0.000 1.200 534 Y HN 0.865 nan 8.280 nan 0.000 0.472 535 A N 1.969 125.043 122.820 0.424 0.000 2.429 535 A HA 0.769 5.089 4.320 0.000 0.000 0.289 535 A C -0.901 176.944 177.584 0.434 0.000 1.043 535 A CA -0.662 51.589 52.037 0.357 0.000 0.722 535 A CB 0.368 19.543 19.000 0.292 0.000 1.243 535 A HN 0.856 nan 8.150 nan 0.000 0.415 536 A N 1.897 124.900 122.820 0.305 0.000 2.425 536 A HA 0.508 4.828 4.320 0.000 0.000 0.249 536 A C 0.056 177.806 177.584 0.276 0.000 1.084 536 A CA 0.012 52.198 52.037 0.247 0.000 0.781 536 A CB 0.046 19.124 19.000 0.130 0.000 1.019 536 A HN 0.868 nan 8.150 nan 0.000 0.490 537 D N 1.315 121.856 120.400 0.235 0.000 2.338 537 D HA 0.239 4.880 4.640 0.000 0.000 0.255 537 D C 0.970 177.388 176.300 0.197 0.000 1.237 537 D CA 0.026 54.208 54.000 0.304 0.000 0.883 537 D CB 0.991 41.906 40.800 0.192 0.000 1.087 537 D HN 0.461 nan 8.370 nan 0.000 0.485 538 Q N 3.307 123.211 119.800 0.173 0.000 2.020 538 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 538 Q C 1.488 177.550 176.000 0.104 0.000 0.982 538 Q CA 1.374 57.242 55.803 0.107 0.000 0.838 538 Q CB 0.050 28.840 28.738 0.085 0.000 0.899 538 Q HN 0.341 nan 8.270 nan 0.000 0.423 539 K N -0.038 120.435 120.400 0.120 0.000 2.001 539 K HA -0.126 4.194 4.320 0.000 0.000 0.214 539 K C 2.153 178.835 176.600 0.137 0.000 1.050 539 K CA 1.825 58.180 56.287 0.113 0.000 0.934 539 K CB -0.806 31.759 32.500 0.108 0.000 0.718 539 K HN 0.412 nan 8.250 nan 0.000 0.443 540 S N -0.629 115.174 115.700 0.171 0.000 2.423 540 S HA -0.083 4.387 4.470 0.000 0.000 0.231 540 S C 2.066 176.867 174.600 0.334 0.000 1.014 540 S CA 1.634 59.969 58.200 0.226 0.000 0.965 540 S CB -0.422 62.907 63.200 0.215 0.000 0.785 540 S HN 0.224 nan 8.310 nan 0.000 0.495 541 T N 1.866 116.562 114.554 0.237 0.000 2.732 541 T HA -0.022 4.329 4.350 0.000 0.000 0.261 541 T C 2.034 176.786 174.700 0.087 0.000 1.040 541 T CA 1.285 63.452 62.100 0.111 0.000 1.145 541 T CB -0.396 68.442 68.868 -0.050 0.000 0.866 541 T HN 0.262 nan 8.240 nan 0.000 0.427 542 Q N 1.389 121.222 119.800 0.056 0.000 2.045 542 Q HA -0.115 4.225 4.340 0.000 0.000 0.206 542 Q C 2.363 178.429 176.000 0.110 0.000 0.991 542 Q CA 1.440 57.266 55.803 0.038 0.000 0.851 542 Q CB -0.753 28.008 28.738 0.037 0.000 0.911 542 Q HN 0.440 nan 8.270 nan 0.000 0.418 543 N N 0.371 119.164 118.700 0.155 0.000 2.061 543 N HA -0.173 4.567 4.740 0.000 0.000 0.193 543 N C 1.640 177.333 175.510 0.304 0.000 1.030 543 N CA 1.578 54.745 53.050 0.194 0.000 0.856 543 N CB -0.414 38.184 38.487 0.186 0.000 1.023 543 N HN 0.292 nan 8.380 nan 0.000 0.424 544 A N 1.792 124.866 122.820 0.423 0.000 1.908 544 A HA -0.124 4.196 4.320 0.000 0.000 0.218 544 A C 2.219 180.174 177.584 0.619 0.000 1.181 544 A CA 1.000 53.440 52.037 0.672 0.000 0.627 544 A CB -0.477 19.030 19.000 0.846 0.000 0.818 544 A HN 0.141 nan 8.150 nan 0.000 0.445 545 I N 0.464 121.272 120.570 0.398 0.000 2.099 545 I HA -0.246 3.924 4.170 0.000 0.000 0.239 545 I C 2.026 178.246 176.117 0.173 0.000 1.066 545 I CA 1.970 63.388 61.300 0.197 0.000 1.324 545 I CB -1.777 36.184 38.000 -0.065 0.000 1.037 545 I HN 0.277 nan 8.210 nan 0.000 0.401 546 D N 1.102 121.579 120.400 0.127 0.000 2.133 546 D HA -0.178 4.462 4.640 0.000 0.000 0.192 546 D C 2.208 178.562 176.300 0.090 0.000 1.001 546 D CA 1.813 55.868 54.000 0.091 0.000 0.844 546 D CB -0.691 40.158 40.800 0.081 0.000 0.944 546 D HN 0.437 nan 8.370 nan 0.000 0.447 547 G N 0.942 109.815 108.800 0.121 0.000 2.453 547 G HA2 -0.206 3.754 3.960 0.000 0.000 0.215 547 G HA3 -0.206 3.754 3.960 0.000 0.000 0.215 547 G C 1.594 176.482 174.900 -0.019 0.000 1.201 547 G CA 0.465 45.580 45.100 0.024 0.000 0.784 547 G HN 0.162 nan 8.290 nan 0.000 0.545 548 I N 1.551 122.162 120.570 0.067 0.000 2.194 548 I HA -0.160 4.010 4.170 0.000 0.000 0.246 548 I C 2.928 179.088 176.117 0.073 0.000 1.093 548 I CA 1.613 62.953 61.300 0.066 0.000 1.355 548 I CB -1.545 36.611 38.000 0.260 0.000 1.046 548 I HN 0.124 nan 8.210 nan 0.000 0.413 549 T N 1.018 115.633 114.554 0.101 0.000 2.652 549 T HA -0.213 4.137 4.350 0.000 0.000 0.267 549 T C 1.837 176.556 174.700 0.032 0.000 1.039 549 T CA 1.791 63.931 62.100 0.067 0.000 1.153 549 T CB -0.427 68.476 68.868 0.057 0.000 0.863 549 T HN 0.374 nan 8.240 nan 0.000 0.428 550 N N 1.011 119.723 118.700 0.019 0.000 2.223 550 N HA -0.133 4.607 4.740 0.000 0.000 0.185 550 N C 1.922 177.423 175.510 -0.014 0.000 1.016 550 N CA 1.183 54.234 53.050 0.001 0.000 0.863 550 N CB -0.110 38.375 38.487 -0.004 0.000 0.983 550 N HN 0.422 nan 8.380 nan 0.000 0.429 551 K N 0.643 121.025 120.400 -0.031 0.000 2.001 551 K HA -0.072 4.248 4.320 0.000 0.000 0.208 551 K C 2.039 178.628 176.600 -0.019 0.000 1.048 551 K CA 1.236 57.495 56.287 -0.047 0.000 0.932 551 K CB -0.036 32.412 32.500 -0.087 0.000 0.715 551 K HN -0.055 nan 8.250 nan 0.000 0.437 552 V N 2.241 122.154 119.914 -0.002 0.000 2.252 552 V HA -0.335 3.785 4.120 0.000 0.000 0.249 552 V C 1.920 178.018 176.094 0.006 0.000 1.056 552 V CA 2.430 64.735 62.300 0.009 0.000 1.022 552 V CB -0.948 30.890 31.823 0.025 0.000 0.641 552 V HN 0.470 nan 8.190 nan 0.000 0.445 553 N N 0.003 118.707 118.700 0.006 0.000 2.061 553 N HA -0.219 4.521 4.740 0.000 0.000 0.193 553 N C 2.055 177.565 175.510 0.001 0.000 1.030 553 N CA 1.650 54.703 53.050 0.004 0.000 0.856 553 N CB -0.283 38.207 38.487 0.005 0.000 1.023 553 N HN 0.366 nan 8.380 nan 0.000 0.424 554 S N 1.165 116.864 115.700 -0.001 0.000 2.369 554 S HA -0.148 4.322 4.470 0.000 0.000 0.225 554 S C 1.981 176.584 174.600 0.005 0.000 1.043 554 S CA 1.078 59.278 58.200 -0.000 0.000 1.074 554 S CB -0.385 62.811 63.200 -0.007 0.000 0.962 554 S HN 0.263 nan 8.310 nan 0.000 0.433 555 I N 0.665 121.238 120.570 0.005 0.000 2.530 555 I HA -0.194 3.976 4.170 0.000 0.000 0.257 555 I C 1.776 177.898 176.117 0.009 0.000 1.179 555 I CA 1.124 62.431 61.300 0.013 0.000 1.440 555 I CB -0.361 37.645 38.000 0.010 0.000 1.087 555 I HN 0.296 nan 8.210 nan 0.000 0.440 556 I N -0.434 120.137 120.570 0.001 0.000 2.685 556 I HA -0.085 4.085 4.170 0.000 0.000 0.251 556 I C 2.397 178.508 176.117 -0.010 0.000 1.102 556 I CA 0.377 61.672 61.300 -0.008 0.000 1.442 556 I CB -0.287 37.708 38.000 -0.008 0.000 1.194 556 I HN 0.047 nan 8.210 nan 0.000 0.448 557 E N 1.486 121.683 120.200 -0.004 0.000 2.085 557 E HA -0.209 4.141 4.350 0.000 0.000 0.194 557 E C 1.773 178.373 176.600 0.000 0.000 0.994 557 E CA 1.083 57.481 56.400 -0.003 0.000 0.801 557 E CB -0.373 29.327 29.700 0.001 0.000 0.743 557 E HN 0.300 nan 8.360 nan 0.000 0.453 558 K N 0.465 120.870 120.400 0.008 0.000 2.574 558 K HA -0.019 4.301 4.320 0.000 0.000 0.193 558 K C 0.977 177.591 176.600 0.023 0.000 1.035 558 K CA 0.058 56.358 56.287 0.020 0.000 0.982 558 K CB -0.458 32.062 32.500 0.032 0.000 0.795 558 K HN 0.126 nan 8.250 nan 0.000 0.491 559 M N 2.417 122.016 119.600 -0.002 0.000 2.319 559 M HA 0.047 4.528 4.480 0.000 0.000 0.343 559 M C -0.276 175.992 176.300 -0.053 0.000 1.364 559 M CA -0.147 55.130 55.300 -0.038 0.000 1.292 559 M CB -0.155 32.392 32.600 -0.088 0.000 1.432 559 M HN 0.027 nan 8.290 nan 0.000 0.448 560 N N 3.298 121.980 118.700 -0.029 0.000 2.472 560 N HA 0.409 5.149 4.740 0.000 0.000 0.277 560 N C -1.372 174.099 175.510 -0.065 0.000 1.081 560 N CA 0.011 53.043 53.050 -0.030 0.000 0.973 560 N CB 0.815 39.303 38.487 0.002 0.000 1.105 560 N HN 0.690 nan 8.380 nan 0.000 0.470 561 T N 0.284 114.798 114.554 -0.066 0.000 3.032 561 T HA 0.224 4.574 4.350 0.000 0.000 0.312 561 T C -0.742 173.931 174.700 -0.045 0.000 1.078 561 T CA -1.002 61.045 62.100 -0.089 0.000 1.028 561 T CB 1.894 70.679 68.868 -0.138 0.000 1.091 561 T HN 0.559 nan 8.240 nan 0.000 0.457 562 Q N 2.404 122.183 119.800 -0.034 0.000 2.195 562 Q HA 0.508 4.848 4.340 0.000 0.000 0.250 562 Q C -0.666 175.354 176.000 0.033 0.000 0.988 562 Q CA -1.017 54.799 55.803 0.023 0.000 0.911 562 Q CB 1.134 29.894 28.738 0.036 0.000 1.258 562 Q HN 0.706 nan 8.270 nan 0.000 0.475 563 F N 1.343 121.273 119.950 -0.034 0.000 2.602 563 F HA 0.167 4.695 4.527 0.000 0.000 0.385 563 F C -0.499 175.283 175.800 -0.029 0.000 1.063 563 F CA 1.133 59.114 58.000 -0.031 0.000 1.233 563 F CB 0.483 39.469 39.000 -0.023 0.000 1.067 563 F HN 0.456 nan 8.300 nan 0.000 0.564 564 T N 4.472 118.747 114.554 -0.466 0.000 2.889 564 T HA 0.681 5.031 4.350 0.000 0.000 0.315 564 T C -1.311 173.180 174.700 -0.349 0.000 1.291 564 T CA -0.571 61.378 62.100 -0.253 0.000 1.028 564 T CB 1.600 70.377 68.868 -0.151 0.000 1.235 564 T HN 0.686 nan 8.240 nan 0.000 0.491 565 A N 2.201 124.924 122.820 -0.161 0.000 2.360 565 A HA 0.631 4.951 4.320 0.000 0.000 0.309 565 A C 1.093 178.638 177.584 -0.064 0.000 1.311 565 A CA -0.546 51.417 52.037 -0.125 0.000 0.805 565 A CB 0.181 19.151 19.000 -0.050 0.000 1.144 565 A HN 0.688 nan 8.150 nan 0.000 0.486 566 V N 2.905 122.781 119.914 -0.065 0.000 2.255 566 V HA -0.157 3.963 4.120 0.000 0.000 0.247 566 V C 2.084 178.180 176.094 0.003 0.000 1.051 566 V CA 2.019 64.310 62.300 -0.016 0.000 1.018 566 V CB -1.327 30.488 31.823 -0.012 0.000 0.641 566 V HN 0.950 nan 8.190 nan 0.000 0.445 567 G N -0.522 108.269 108.800 -0.014 0.000 2.568 567 G HA2 0.091 4.052 3.960 0.000 0.000 0.231 567 G HA3 0.091 4.052 3.960 0.000 0.000 0.231 567 G C 0.658 175.530 174.900 -0.047 0.000 1.261 567 G CA 0.103 45.192 45.100 -0.018 0.000 0.855 567 G HN 0.272 nan 8.290 nan 0.000 0.576 568 K N -0.151 120.196 120.400 -0.088 0.000 2.494 568 K HA 0.127 4.447 4.320 0.000 0.000 0.201 568 K C 0.333 176.642 176.600 -0.486 0.000 1.338 568 K CA 0.330 56.458 56.287 -0.266 0.000 0.935 568 K CB 0.364 32.721 32.500 -0.238 0.000 1.514 568 K HN 0.776 nan 8.250 nan 0.000 0.490 569 E N -0.084 119.860 120.200 -0.427 0.000 7.230 569 E HA -0.152 4.198 4.350 0.000 0.000 0.212 569 E C -1.469 174.772 176.600 -0.599 0.000 0.998 569 E CA 0.261 56.448 56.400 -0.356 0.000 1.594 569 E CB -1.006 28.555 29.700 -0.232 0.000 0.917 569 E HN 0.091 nan 8.360 nan 0.000 0.275 570 F N 2.070 122.027 119.950 0.011 0.000 2.556 570 F HA 0.332 4.859 4.527 0.000 0.000 0.314 570 F C 0.765 176.569 175.800 0.008 0.000 1.106 570 F CA -1.034 56.972 58.000 0.010 0.000 0.911 570 F CB 1.405 40.411 39.000 0.010 0.000 1.190 570 F HN 0.347 nan 8.300 nan 0.000 0.448 571 N N 0.522 119.338 118.700 0.194 0.000 2.381 571 N HA 0.077 4.817 4.740 0.000 0.000 0.254 571 N C 0.498 176.066 175.510 0.097 0.000 1.264 571 N CA -0.433 52.682 53.050 0.109 0.000 0.942 571 N CB 0.129 38.660 38.487 0.074 0.000 1.190 571 N HN 0.732 nan 8.380 nan 0.000 0.495 572 N N -0.457 118.280 118.700 0.061 0.000 2.586 572 N HA -0.177 4.563 4.740 0.000 0.000 0.191 572 N C 0.450 175.980 175.510 0.033 0.000 1.085 572 N CA 0.616 53.692 53.050 0.043 0.000 0.921 572 N CB -0.230 38.275 38.487 0.030 0.000 0.954 572 N HN 0.460 nan 8.380 nan 0.000 0.448 573 L N -0.093 121.153 121.223 0.038 0.000 2.910 573 L HA 0.234 4.574 4.340 0.000 0.000 0.252 573 L C 0.182 177.062 176.870 0.017 0.000 1.195 573 L CA 0.108 54.962 54.840 0.023 0.000 1.003 573 L CB 0.313 42.386 42.059 0.023 0.000 1.328 573 L HN 0.173 nan 8.230 nan 0.000 0.540 574 E N -0.501 119.714 120.200 0.024 0.000 3.157 574 E HA 0.070 4.420 4.350 0.000 0.000 0.203 574 E C 0.961 177.491 176.600 -0.117 0.000 0.982 574 E CA -0.221 56.163 56.400 -0.027 0.000 1.217 574 E CB 0.808 30.551 29.700 0.072 0.000 1.123 574 E HN 0.066 nan 8.360 nan 0.000 0.457 575 R N 1.501 121.959 120.500 -0.071 0.000 2.073 575 R HA -0.074 4.266 4.340 0.000 0.000 0.234 575 R C 1.807 178.025 176.300 -0.138 0.000 1.134 575 R CA 1.784 57.836 56.100 -0.081 0.000 0.952 575 R CB -0.008 30.268 30.300 -0.040 0.000 0.850 575 R HN 0.120 nan 8.270 nan 0.000 0.433 576 R N 0.320 120.744 120.500 -0.127 0.000 2.097 576 R HA -0.130 4.210 4.340 0.000 0.000 0.236 576 R C 2.403 178.580 176.300 -0.206 0.000 1.135 576 R CA 2.259 58.281 56.100 -0.131 0.000 0.934 576 R CB -0.927 29.315 30.300 -0.097 0.000 0.846 576 R HN 0.484 nan 8.270 nan 0.000 0.431 577 I N -1.216 119.176 120.570 -0.296 0.000 2.614 577 I HA -0.131 4.039 4.170 0.000 0.000 0.258 577 I C 2.190 177.872 176.117 -0.725 0.000 1.189 577 I CA 1.513 62.556 61.300 -0.429 0.000 1.462 577 I CB -0.379 37.364 38.000 -0.430 0.000 1.092 577 I HN 0.225 nan 8.210 nan 0.000 0.442 578 E N 1.893 121.614 120.200 -0.800 0.000 2.047 578 E HA -0.221 4.129 4.350 0.000 0.000 0.191 578 E C 1.787 178.260 176.600 -0.213 0.000 0.987 578 E CA 1.193 57.211 56.400 -0.636 0.000 0.799 578 E CB 0.003 29.571 29.700 -0.220 0.000 0.752 578 E HN 0.534 nan 8.360 nan 0.000 0.449 579 N N 1.032 119.633 118.700 -0.165 0.000 2.309 579 N HA -0.137 4.603 4.740 0.000 0.000 0.182 579 N C 1.889 177.349 175.510 -0.082 0.000 1.018 579 N CA 0.462 53.460 53.050 -0.085 0.000 0.876 579 N CB -0.169 38.274 38.487 -0.073 0.000 0.972 579 N HN 0.291 nan 8.380 nan 0.000 0.434 580 L N 0.823 121.972 121.223 -0.123 0.000 2.056 580 L HA -0.148 4.192 4.340 0.000 0.000 0.207 580 L C 1.989 178.832 176.870 -0.044 0.000 1.078 580 L CA 1.315 56.103 54.840 -0.087 0.000 0.749 580 L CB -0.296 41.701 42.059 -0.102 0.000 0.901 580 L HN 0.084 nan 8.230 nan 0.000 0.433 581 N N 0.479 119.157 118.700 -0.037 0.000 2.149 581 N HA -0.297 4.444 4.740 0.000 0.000 0.188 581 N C 1.799 177.353 175.510 0.073 0.000 1.019 581 N CA 1.794 54.891 53.050 0.079 0.000 0.857 581 N CB -0.046 38.581 38.487 0.234 0.000 0.997 581 N HN 0.194 nan 8.380 nan 0.000 0.426 582 K N 0.975 121.399 120.400 0.039 0.000 2.002 582 K HA -0.133 4.187 4.320 0.000 0.000 0.209 582 K C 1.968 178.575 176.600 0.012 0.000 1.048 582 K CA 1.327 57.635 56.287 0.035 0.000 0.930 582 K CB -0.238 32.271 32.500 0.015 0.000 0.714 582 K HN 0.069 nan 8.250 nan 0.000 0.438 583 K N 0.178 120.567 120.400 -0.020 0.000 2.074 583 K HA -0.175 4.145 4.320 0.000 0.000 0.209 583 K C 1.825 178.376 176.600 -0.081 0.000 1.048 583 K CA 1.808 58.064 56.287 -0.051 0.000 0.926 583 K CB -0.107 32.354 32.500 -0.065 0.000 0.713 583 K HN 0.069 nan 8.250 nan 0.000 0.444 584 V N 1.688 121.569 119.914 -0.054 0.000 2.270 584 V HA -0.249 3.871 4.120 0.000 0.000 0.245 584 V C 1.830 177.932 176.094 0.013 0.000 1.043 584 V CA 2.164 64.414 62.300 -0.084 0.000 1.014 584 V CB -0.517 31.347 31.823 0.068 0.000 0.645 584 V HN 0.374 nan 8.190 nan 0.000 0.447 585 D N 0.193 120.660 120.400 0.111 0.000 2.087 585 D HA -0.175 4.465 4.640 0.000 0.000 0.192 585 D C 1.969 178.340 176.300 0.118 0.000 0.993 585 D CA 1.625 55.722 54.000 0.161 0.000 0.828 585 D CB -0.530 40.344 40.800 0.123 0.000 0.968 585 D HN 0.381 nan 8.370 nan 0.000 0.448 586 D N 0.005 120.438 120.400 0.054 0.000 2.133 586 D HA -0.116 4.524 4.640 0.000 0.000 0.195 586 D C 2.102 178.408 176.300 0.009 0.000 0.997 586 D CA 1.432 55.453 54.000 0.034 0.000 0.840 586 D CB -0.743 40.060 40.800 0.004 0.000 0.947 586 D HN 0.286 nan 8.370 nan 0.000 0.452 587 G N 0.262 109.019 108.800 -0.072 0.000 2.545 587 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 587 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 587 G C 1.600 176.415 174.900 -0.143 0.000 1.218 587 G CA 0.577 45.565 45.100 -0.187 0.000 0.787 587 G HN 0.273 nan 8.290 nan 0.000 0.571 588 F N 0.608 120.598 119.950 0.066 0.000 2.216 588 F HA 0.073 4.600 4.527 0.000 0.000 0.300 588 F C 2.294 178.224 175.800 0.217 0.000 1.085 588 F CA 0.363 58.440 58.000 0.128 0.000 1.326 588 F CB -0.092 39.051 39.000 0.239 0.000 1.027 588 F HN -0.004 nan 8.300 nan 0.000 0.497 589 L N -0.278 121.147 121.223 0.337 0.000 2.675 589 L HA -0.057 4.283 4.340 0.000 0.000 0.239 589 L C 0.545 177.524 176.870 0.182 0.000 1.151 589 L CA 0.373 55.375 54.840 0.270 0.000 0.905 589 L CB -0.475 41.696 42.059 0.185 0.000 1.057 589 L HN 0.089 nan 8.230 nan 0.000 0.435 590 D N -1.544 118.935 120.400 0.130 0.000 2.531 590 D HA 0.008 4.648 4.640 0.000 0.000 0.263 590 D C 2.123 178.464 176.300 0.067 0.000 1.057 590 D CA 0.319 54.361 54.000 0.070 0.000 0.909 590 D CB 0.558 41.356 40.800 -0.004 0.000 1.236 590 D HN -0.112 nan 8.370 nan 0.000 0.494 591 V N 0.191 120.115 119.914 0.017 0.000 2.223 591 V HA -0.210 3.910 4.120 0.000 0.000 0.244 591 V C 1.858 177.918 176.094 -0.058 0.000 1.045 591 V CA 1.613 63.857 62.300 -0.094 0.000 1.000 591 V CB -0.673 30.995 31.823 -0.258 0.000 0.635 591 V HN 0.307 nan 8.190 nan 0.000 0.445 592 W N 0.259 121.640 121.300 0.136 0.000 2.331 592 W HA -0.197 4.463 4.660 0.000 0.000 0.291 592 W C 2.638 179.209 176.519 0.087 0.000 1.214 592 W CA 1.549 58.953 57.345 0.099 0.000 1.228 592 W CB -0.985 28.522 29.460 0.079 0.000 1.135 592 W HN 0.164 nan 8.180 nan 0.000 0.537 593 T N -0.608 114.123 114.554 0.295 0.000 2.668 593 T HA -0.296 4.054 4.350 0.000 0.000 0.262 593 T C 1.379 176.194 174.700 0.191 0.000 1.045 593 T CA 1.611 63.837 62.100 0.209 0.000 1.152 593 T CB -0.839 68.132 68.868 0.171 0.000 0.864 593 T HN 0.143 nan 8.240 nan 0.000 0.419 594 Y N 2.595 122.926 120.300 0.051 0.000 2.181 594 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 594 Y C 2.225 178.139 175.900 0.023 0.000 1.146 594 Y CA 1.323 59.436 58.100 0.022 0.000 1.164 594 Y CB -0.485 37.970 38.460 -0.007 0.000 0.982 594 Y HN 0.130 nan 8.280 nan 0.000 0.515 595 N N 0.254 119.014 118.700 0.099 0.000 2.062 595 N HA -0.164 4.576 4.740 0.000 0.000 0.191 595 N C 2.080 177.609 175.510 0.031 0.000 1.042 595 N CA 1.787 54.846 53.050 0.015 0.000 0.845 595 N CB -1.133 37.363 38.487 0.015 0.000 1.024 595 N HN 0.452 nan 8.380 nan 0.000 0.424 596 A N 0.906 123.805 122.820 0.132 0.000 1.892 596 A HA -0.234 4.086 4.320 0.000 0.000 0.218 596 A C 2.222 179.824 177.584 0.031 0.000 1.188 596 A CA 2.026 54.130 52.037 0.113 0.000 0.631 596 A CB -0.834 18.255 19.000 0.147 0.000 0.822 596 A HN 0.344 nan 8.150 nan 0.000 0.447 597 E N -0.034 120.170 120.200 0.008 0.000 2.033 597 E HA -0.169 4.181 4.350 0.000 0.000 0.199 597 E C 1.921 178.464 176.600 -0.095 0.000 1.011 597 E CA 1.656 58.034 56.400 -0.037 0.000 0.815 597 E CB -0.356 29.320 29.700 -0.041 0.000 0.755 597 E HN 0.583 nan 8.360 nan 0.000 0.451 598 L N -0.030 121.076 121.223 -0.194 0.000 2.141 598 L HA -0.122 4.218 4.340 0.000 0.000 0.209 598 L C 2.443 179.247 176.870 -0.111 0.000 1.094 598 L CA 0.467 55.182 54.840 -0.207 0.000 0.763 598 L CB -0.467 41.372 42.059 -0.367 0.000 0.908 598 L HN 0.275 nan 8.230 nan 0.000 0.437 599 L N -0.295 120.884 121.223 -0.073 0.000 2.043 599 L HA -0.194 4.146 4.340 0.000 0.000 0.212 599 L C 2.331 179.187 176.870 -0.024 0.000 1.075 599 L CA 1.775 56.597 54.840 -0.030 0.000 0.752 599 L CB -0.496 41.570 42.059 0.011 0.000 0.891 599 L HN -0.086 nan 8.230 nan 0.000 0.432 600 V N -0.580 119.321 119.914 -0.021 0.000 2.283 600 V HA -0.274 3.846 4.120 0.000 0.000 0.243 600 V C 2.593 178.674 176.094 -0.023 0.000 1.039 600 V CA 1.826 64.118 62.300 -0.015 0.000 1.016 600 V CB -0.423 31.396 31.823 -0.006 0.000 0.650 600 V HN 0.434 nan 8.190 nan 0.000 0.449 601 L N -0.653 120.549 121.223 -0.035 0.000 2.043 601 L HA -0.259 4.081 4.340 0.000 0.000 0.212 601 L C 2.377 179.228 176.870 -0.031 0.000 1.075 601 L CA 1.733 56.552 54.840 -0.035 0.000 0.752 601 L CB -0.557 41.472 42.059 -0.050 0.000 0.891 601 L HN 0.345 nan 8.230 nan 0.000 0.432 602 L N -1.141 120.059 121.223 -0.039 0.000 2.023 602 L HA -0.136 4.205 4.340 0.000 0.000 0.205 602 L C 2.606 179.463 176.870 -0.022 0.000 1.073 602 L CA 0.865 55.686 54.840 -0.031 0.000 0.745 602 L CB -0.604 41.432 42.059 -0.038 0.000 0.900 602 L HN 0.174 nan 8.230 nan 0.000 0.435 603 E N 0.319 120.505 120.200 -0.024 0.000 2.265 603 E HA -0.167 4.183 4.350 0.000 0.000 0.196 603 E C 1.846 178.435 176.600 -0.019 0.000 0.996 603 E CA 0.739 57.124 56.400 -0.025 0.000 0.832 603 E CB -0.318 29.367 29.700 -0.025 0.000 0.756 603 E HN 0.406 nan 8.360 nan 0.000 0.491 604 N N 0.839 119.533 118.700 -0.011 0.000 2.135 604 N HA -0.147 4.593 4.740 0.000 0.000 0.186 604 N C 1.772 177.285 175.510 0.005 0.000 1.027 604 N CA 1.047 54.096 53.050 -0.001 0.000 0.849 604 N CB -0.283 38.203 38.487 -0.002 0.000 1.002 604 N HN 0.123 nan 8.380 nan 0.000 0.425 605 E N 1.223 121.424 120.200 0.001 0.000 2.058 605 E HA -0.114 4.236 4.350 0.000 0.000 0.194 605 E C 1.846 178.461 176.600 0.025 0.000 0.997 605 E CA 1.260 57.665 56.400 0.009 0.000 0.801 605 E CB 0.039 29.739 29.700 -0.000 0.000 0.746 605 E HN 0.129 nan 8.360 nan 0.000 0.450 606 R N -0.249 120.259 120.500 0.014 0.000 2.080 606 R HA -0.113 4.227 4.340 0.000 0.000 0.236 606 R C 2.520 178.834 176.300 0.023 0.000 1.137 606 R CA 1.894 58.006 56.100 0.020 0.000 0.943 606 R CB -1.352 28.940 30.300 -0.015 0.000 0.846 606 R HN 0.297 nan 8.270 nan 0.000 0.431 607 T N 2.402 116.949 114.554 -0.012 0.000 2.684 607 T HA -0.090 4.260 4.350 0.000 0.000 0.267 607 T C 2.069 176.775 174.700 0.009 0.000 1.036 607 T CA 1.201 63.277 62.100 -0.039 0.000 1.148 607 T CB -0.241 68.606 68.868 -0.035 0.000 0.863 607 T HN 0.141 nan 8.240 nan 0.000 0.436 608 L N 0.854 122.119 121.223 0.069 0.000 2.042 608 L HA -0.150 4.191 4.340 0.000 0.000 0.210 608 L C 2.562 179.491 176.870 0.098 0.000 1.076 608 L CA 1.319 56.226 54.840 0.111 0.000 0.749 608 L CB -0.712 41.383 42.059 0.060 0.000 0.893 608 L HN 0.202 nan 8.230 nan 0.000 0.432 609 D N -0.116 120.352 120.400 0.113 0.000 2.104 609 D HA -0.232 4.408 4.640 0.000 0.000 0.194 609 D C 1.900 178.281 176.300 0.134 0.000 0.994 609 D CA 1.213 55.335 54.000 0.204 0.000 0.830 609 D CB -0.294 40.666 40.800 0.266 0.000 0.959 609 D HN 0.186 nan 8.370 nan 0.000 0.452 610 F N 1.927 121.813 119.950 -0.106 0.000 2.091 610 F HA -0.282 4.245 4.527 0.000 0.000 0.299 610 F C 2.417 178.037 175.800 -0.301 0.000 1.103 610 F CA 1.729 59.583 58.000 -0.245 0.000 1.228 610 F CB -0.446 38.378 39.000 -0.292 0.000 0.984 610 F HN 0.086 nan 8.300 nan 0.000 0.477 611 H N -0.574 118.354 119.070 -0.237 0.000 2.321 611 H HA -0.155 4.402 4.556 0.000 0.000 0.300 611 H C 2.049 177.098 175.328 -0.465 0.000 1.087 611 H CA 1.728 57.547 56.048 -0.382 0.000 1.319 611 H CB -0.880 28.764 29.762 -0.196 0.000 1.379 611 H HN 0.322 nan 8.280 nan 0.000 0.501 612 D N 0.326 120.630 120.400 -0.161 0.000 2.106 612 D HA -0.163 4.477 4.640 0.000 0.000 0.191 612 D C 2.465 178.546 176.300 -0.366 0.000 0.997 612 D CA 1.823 55.713 54.000 -0.183 0.000 0.834 612 D CB -0.280 40.535 40.800 0.025 0.000 0.956 612 D HN 0.224 nan 8.370 nan 0.000 0.448 613 S N -0.308 115.004 115.700 -0.645 0.000 2.380 613 S HA -0.231 4.239 4.470 0.000 0.000 0.229 613 S C 1.841 176.017 174.600 -0.707 0.000 1.043 613 S CA 1.721 59.247 58.200 -1.123 0.000 1.038 613 S CB -0.456 61.803 63.200 -1.568 0.000 0.872 613 S HN 0.254 nan 8.310 nan 0.000 0.456 614 N N 0.877 119.105 118.700 -0.786 0.000 2.166 614 N HA -0.039 4.701 4.740 0.000 0.000 0.186 614 N C 1.797 176.867 175.510 -0.734 0.000 1.019 614 N CA 1.409 53.951 53.050 -0.847 0.000 0.856 614 N CB -0.799 36.899 38.487 -1.315 0.000 0.993 614 N HN 0.354 nan 8.380 nan 0.000 0.426 615 V N 1.103 120.612 119.914 -0.676 0.000 2.358 615 V HA -0.163 3.958 4.120 0.000 0.000 0.246 615 V C 2.505 178.471 176.094 -0.212 0.000 1.047 615 V CA 1.339 63.377 62.300 -0.436 0.000 1.035 615 V CB -0.380 31.212 31.823 -0.386 0.000 0.658 615 V HN 0.179 nan 8.190 nan 0.000 0.452 616 R N 0.984 121.371 120.500 -0.188 0.000 2.091 616 R HA -0.146 4.194 4.340 0.000 0.000 0.238 616 R C 2.108 178.456 176.300 0.079 0.000 1.136 616 R CA 1.902 58.019 56.100 0.028 0.000 0.959 616 R CB -0.470 29.861 30.300 0.052 0.000 0.856 616 R HN 0.533 nan 8.270 nan 0.000 0.437 617 N N 0.201 118.858 118.700 -0.071 0.000 2.223 617 N HA -0.159 4.582 4.740 0.000 0.000 0.185 617 N C 1.504 177.020 175.510 0.010 0.000 1.016 617 N CA 1.009 54.038 53.050 -0.036 0.000 0.863 617 N CB -0.270 38.146 38.487 -0.119 0.000 0.983 617 N HN 0.171 nan 8.380 nan 0.000 0.429 618 L N 0.330 121.538 121.223 -0.025 0.000 2.005 618 L HA -0.106 4.234 4.340 0.000 0.000 0.207 618 L C 2.180 179.127 176.870 0.127 0.000 1.072 618 L CA 1.457 56.308 54.840 0.018 0.000 0.744 618 L CB -1.229 40.790 42.059 -0.066 0.000 0.895 618 L HN 0.113 nan 8.230 nan 0.000 0.433 619 Y N 0.760 121.106 120.300 0.077 0.000 2.081 619 Y HA -0.323 4.227 4.550 0.000 0.000 0.280 619 Y C 2.519 178.566 175.900 0.244 0.000 1.163 619 Y CA 2.441 60.679 58.100 0.230 0.000 1.135 619 Y CB -0.230 38.399 38.460 0.282 0.000 0.970 619 Y HN 0.373 nan 8.280 nan 0.000 0.498 620 E N -0.169 120.196 120.200 0.274 0.000 2.338 620 E HA -0.183 4.167 4.350 0.000 0.000 0.197 620 E C 2.148 178.763 176.600 0.024 0.000 1.007 620 E CA 0.664 57.145 56.400 0.136 0.000 0.849 620 E CB -0.061 29.747 29.700 0.181 0.000 0.774 620 E HN 0.422 nan 8.360 nan 0.000 0.506 621 K N 0.424 120.843 120.400 0.032 0.000 2.025 621 K HA -0.122 4.198 4.320 0.000 0.000 0.207 621 K C 1.968 178.539 176.600 -0.049 0.000 1.049 621 K CA 1.077 57.373 56.287 0.014 0.000 0.933 621 K CB 0.053 32.584 32.500 0.051 0.000 0.714 621 K HN -0.009 nan 8.250 nan 0.000 0.438 622 V N 2.230 122.089 119.914 -0.092 0.000 2.270 622 V HA -0.220 3.900 4.120 0.000 0.000 0.245 622 V C 2.523 178.289 176.094 -0.546 0.000 1.043 622 V CA 1.600 63.739 62.300 -0.269 0.000 1.014 622 V CB -0.482 31.201 31.823 -0.234 0.000 0.645 622 V HN 0.373 nan 8.190 nan 0.000 0.447 623 K N 0.060 120.093 120.400 -0.611 0.000 2.173 623 K HA -0.235 4.085 4.320 0.000 0.000 0.207 623 K C 2.458 178.883 176.600 -0.292 0.000 1.046 623 K CA 2.083 58.033 56.287 -0.561 0.000 0.929 623 K CB -0.500 31.895 32.500 -0.175 0.000 0.720 623 K HN 0.466 nan 8.250 nan 0.000 0.453 624 S N 0.415 116.010 115.700 -0.174 0.000 2.338 624 S HA -0.127 4.343 4.470 0.000 0.000 0.218 624 S C 1.947 176.507 174.600 -0.067 0.000 1.032 624 S CA 1.202 59.355 58.200 -0.078 0.000 0.999 624 S CB -0.056 63.126 63.200 -0.030 0.000 0.905 624 S HN 0.384 nan 8.310 nan 0.000 0.439 625 Q N 0.348 120.106 119.800 -0.070 0.000 2.045 625 Q HA -0.137 4.203 4.340 0.000 0.000 0.206 625 Q C 2.308 178.380 176.000 0.120 0.000 0.991 625 Q CA 2.010 57.840 55.803 0.045 0.000 0.851 625 Q CB -0.409 28.363 28.738 0.057 0.000 0.911 625 Q HN 0.549 nan 8.270 nan 0.000 0.418 626 L N -0.363 120.764 121.223 -0.160 0.000 2.056 626 L HA -0.135 4.205 4.340 0.000 0.000 0.207 626 L C 1.235 178.115 176.870 0.017 0.000 1.078 626 L CA 0.815 55.567 54.840 -0.146 0.000 0.749 626 L CB -0.575 41.161 42.059 -0.539 0.000 0.901 626 L HN 0.289 nan 8.230 nan 0.000 0.433 627 R N -0.521 119.947 120.500 -0.053 0.000 3.934 627 R HA -0.319 4.021 4.340 0.000 0.000 0.384 627 R C 0.985 177.326 176.300 0.068 0.000 0.241 627 R CA 1.810 57.920 56.100 0.017 0.000 1.241 627 R CB -1.306 29.023 30.300 0.049 0.000 0.999 627 R HN 0.326 nan 8.270 nan 0.000 0.562 628 N N 1.545 120.314 118.700 0.115 0.000 2.449 628 N HA 0.012 4.752 4.740 0.000 0.000 0.191 628 N C -0.011 175.700 175.510 0.335 0.000 1.161 628 N CA -0.110 53.058 53.050 0.196 0.000 0.863 628 N CB -0.056 38.511 38.487 0.132 0.000 0.980 628 N HN 0.238 nan 8.380 nan 0.000 0.458 629 N N 0.978 119.841 118.700 0.271 0.000 2.346 629 N HA 0.221 4.961 4.740 0.000 0.000 0.225 629 N C -0.833 174.850 175.510 0.288 0.000 1.144 629 N CA 0.059 53.341 53.050 0.386 0.000 0.837 629 N CB 0.802 39.496 38.487 0.344 0.000 1.069 629 N HN 0.141 nan 8.380 nan 0.000 0.487 630 A N -0.484 122.352 122.820 0.027 0.000 2.594 630 A HA 0.327 4.647 4.320 0.000 0.000 0.301 630 A C -1.198 176.180 177.584 -0.343 0.000 1.022 630 A CA -0.917 50.887 52.037 -0.388 0.000 0.738 630 A CB 0.993 19.753 19.000 -0.400 0.000 1.263 630 A HN 0.075 nan 8.150 nan 0.000 0.409 631 K N 1.370 121.475 120.400 -0.492 0.000 2.156 631 K HA 0.441 4.761 4.320 0.000 0.000 0.271 631 K C -0.453 176.116 176.600 -0.053 0.000 0.995 631 K CA -0.269 55.911 56.287 -0.179 0.000 0.890 631 K CB 0.778 33.176 32.500 -0.169 0.000 1.073 631 K HN 0.733 nan 8.250 nan 0.000 0.454 632 E N 4.006 124.218 120.200 0.020 0.000 2.259 632 E HA 0.110 4.460 4.350 0.000 0.000 0.281 632 E C -0.427 176.121 176.600 -0.087 0.000 1.037 632 E CA -0.112 56.257 56.400 -0.052 0.000 0.854 632 E CB 0.855 30.561 29.700 0.011 0.000 1.051 632 E HN 0.475 nan 8.360 nan 0.000 0.409 633 I N 2.762 123.251 120.570 -0.136 0.000 2.517 633 I HA 0.159 4.329 4.170 0.000 0.000 0.289 633 I C 1.136 177.201 176.117 -0.087 0.000 1.149 633 I CA -0.527 60.723 61.300 -0.084 0.000 1.189 633 I CB 0.388 38.350 38.000 -0.062 0.000 1.641 633 I HN 0.683 nan 8.210 nan 0.000 0.560 634 G N 3.886 112.624 108.800 -0.103 0.000 2.113 634 G HA2 -0.307 3.653 3.960 0.000 0.000 0.259 634 G HA3 -0.307 3.653 3.960 0.000 0.000 0.259 634 G C 0.537 175.407 174.900 -0.050 0.000 0.734 634 G CA 1.277 46.301 45.100 -0.126 0.000 0.919 634 G HN 1.010 nan 8.290 nan 0.000 0.431 635 N N -1.779 116.910 118.700 -0.019 0.000 2.162 635 N HA 0.307 5.047 4.740 0.000 0.000 0.232 635 N C 1.178 176.738 175.510 0.083 0.000 1.361 635 N CA -0.014 53.070 53.050 0.057 0.000 0.786 635 N CB 0.378 38.886 38.487 0.036 0.000 1.290 635 N HN 0.848 nan 8.380 nan 0.000 0.505 636 G N 0.430 109.276 108.800 0.076 0.000 2.157 636 G HA2 -0.246 3.714 3.960 0.000 0.000 0.248 636 G HA3 -0.246 3.714 3.960 0.000 0.000 0.248 636 G C -0.077 174.916 174.900 0.156 0.000 0.979 636 G CA 0.205 45.412 45.100 0.180 0.000 0.650 636 G HN 0.446 nan 8.290 nan 0.000 0.529 637 C N -0.146 119.120 119.300 -0.056 0.000 2.435 637 C HA 0.859 5.320 4.460 0.000 0.000 0.333 637 C C -0.134 174.605 174.990 -0.418 0.000 1.202 637 C CA -0.832 58.121 59.018 -0.108 0.000 1.830 637 C CB 0.763 28.511 27.740 0.014 0.000 2.326 637 C HN 0.306 nan 8.230 nan 0.000 0.507 638 F N 1.154 121.056 119.950 -0.081 0.000 2.529 638 F HA 0.466 4.993 4.527 0.000 0.000 0.320 638 F C 0.130 175.698 175.800 -0.387 0.000 1.118 638 F CA -0.500 57.334 58.000 -0.278 0.000 0.915 638 F CB 1.251 39.981 39.000 -0.450 0.000 1.161 638 F HN 0.551 nan 8.300 nan 0.000 0.445 639 E N 3.766 123.849 120.200 -0.194 0.000 2.102 639 E HA 0.395 4.745 4.350 0.000 0.000 0.263 639 E C -1.154 175.267 176.600 -0.299 0.000 0.894 639 E CA -0.669 55.613 56.400 -0.197 0.000 0.746 639 E CB 0.678 30.309 29.700 -0.114 0.000 1.129 639 E HN 0.376 nan 8.360 nan 0.000 0.416 640 F N 2.630 122.478 119.950 -0.170 0.000 2.595 640 F HA -0.003 4.524 4.527 0.000 0.000 0.359 640 F C 0.928 176.640 175.800 -0.146 0.000 1.147 640 F CA 0.324 58.206 58.000 -0.196 0.000 1.341 640 F CB 0.280 39.049 39.000 -0.385 0.000 1.104 640 F HN 0.627 nan 8.300 nan 0.000 0.603 641 Y N -0.376 120.114 120.300 0.315 0.000 2.544 641 Y HA -0.042 4.508 4.550 0.000 0.000 0.286 641 Y C 1.214 177.265 175.900 0.253 0.000 1.141 641 Y CA 0.043 58.281 58.100 0.230 0.000 1.299 641 Y CB -0.100 38.480 38.460 0.201 0.000 1.030 641 Y HN 0.513 nan 8.280 nan 0.000 0.543 642 H N -1.989 117.255 119.070 0.289 0.000 2.824 642 H HA 0.438 4.995 4.556 0.000 0.000 0.345 642 H C -0.677 174.696 175.328 0.075 0.000 1.252 642 H CA -1.288 54.860 56.048 0.166 0.000 1.246 642 H CB 0.783 30.629 29.762 0.139 0.000 1.908 642 H HN -0.269 nan 8.280 nan 0.000 0.601 643 K N 0.838 121.223 120.400 -0.025 0.000 2.276 643 K HA 0.227 4.547 4.320 0.000 0.000 0.283 643 K C -0.673 175.734 176.600 -0.323 0.000 1.044 643 K CA -0.315 55.881 56.287 -0.151 0.000 0.944 643 K CB 0.710 33.194 32.500 -0.027 0.000 1.012 643 K HN 0.597 nan 8.250 nan 0.000 0.472 644 c N 5.584 123.884 118.600 -0.500 0.000 2.386 644 c HA 0.215 4.785 4.570 0.000 0.000 0.318 644 c C -0.131 173.750 174.090 -0.349 0.000 1.128 644 c CA -0.867 55.099 56.329 -0.604 0.000 1.438 644 c CB -0.888 40.739 42.510 -1.472 0.000 1.987 644 c HN 0.897 nan 8.230 nan 0.000 0.426 645 D N 3.136 123.417 120.400 -0.199 0.000 2.398 645 D HA 0.116 4.756 4.640 0.000 0.000 0.264 645 D C 0.764 176.971 176.300 -0.155 0.000 1.263 645 D CA -0.130 53.789 54.000 -0.135 0.000 1.037 645 D CB 0.500 41.252 40.800 -0.080 0.000 1.101 645 D HN 0.421 nan 8.370 nan 0.000 0.551 646 D N -0.654 119.671 120.400 -0.125 0.000 2.144 646 D HA -0.132 4.509 4.640 0.000 0.000 0.199 646 D C 1.769 177.982 176.300 -0.146 0.000 0.984 646 D CA 0.998 54.902 54.000 -0.160 0.000 0.834 646 D CB 0.015 40.747 40.800 -0.113 0.000 0.955 646 D HN 0.402 nan 8.370 nan 0.000 0.465 647 E N 0.367 120.509 120.200 -0.097 0.000 2.077 647 E HA -0.137 4.214 4.350 0.000 0.000 0.193 647 E C 2.342 178.899 176.600 -0.072 0.000 0.989 647 E CA 0.367 56.724 56.400 -0.072 0.000 0.800 647 E CB -0.900 28.774 29.700 -0.043 0.000 0.746 647 E HN 0.310 nan 8.360 nan 0.000 0.452 648 c N 1.220 119.773 118.600 -0.079 0.000 2.413 648 c HA -0.138 4.432 4.570 0.000 0.000 0.278 648 c C 2.635 176.660 174.090 -0.108 0.000 1.224 648 c CA 0.876 57.170 56.329 -0.058 0.000 1.732 648 c CB -0.862 41.584 42.510 -0.106 0.000 2.050 648 c HN 0.334 nan 8.230 nan 0.000 0.463 649 M N 0.708 120.182 119.600 -0.210 0.000 2.195 649 M HA -0.112 4.368 4.480 0.000 0.000 0.260 649 M C 1.908 178.070 176.300 -0.229 0.000 1.066 649 M CA 1.843 57.001 55.300 -0.238 0.000 1.089 649 M CB -1.582 30.784 32.600 -0.390 0.000 1.377 649 M HN 0.599 nan 8.290 nan 0.000 0.411 650 E N 0.730 120.815 120.200 -0.191 0.000 2.028 650 E HA -0.119 4.231 4.350 0.000 0.000 0.191 650 E C 1.992 178.527 176.600 -0.108 0.000 0.988 650 E CA 2.195 58.500 56.400 -0.158 0.000 0.799 650 E CB -0.290 29.342 29.700 -0.112 0.000 0.755 650 E HN 0.489 nan 8.360 nan 0.000 0.447 651 S N 0.036 115.709 115.700 -0.045 0.000 2.372 651 S HA -0.240 4.230 4.470 0.000 0.000 0.227 651 S C 2.237 176.855 174.600 0.029 0.000 1.044 651 S CA 1.770 59.981 58.200 0.019 0.000 1.050 651 S CB -1.144 62.109 63.200 0.088 0.000 0.901 651 S HN 0.214 nan 8.310 nan 0.000 0.447 652 V N 1.697 121.610 119.914 -0.002 0.000 2.407 652 V HA -0.156 3.964 4.120 0.000 0.000 0.248 652 V C 2.419 178.428 176.094 -0.143 0.000 1.055 652 V CA 2.261 64.525 62.300 -0.059 0.000 1.049 652 V CB -0.729 31.011 31.823 -0.139 0.000 0.662 652 V HN 0.572 nan 8.190 nan 0.000 0.455 653 K N 1.463 121.690 120.400 -0.288 0.000 1.973 653 K HA -0.148 4.173 4.320 0.000 0.000 0.212 653 K C 1.479 178.003 176.600 -0.126 0.000 1.047 653 K CA 1.818 57.827 56.287 -0.463 0.000 0.937 653 K CB -0.543 31.625 32.500 -0.552 0.000 0.721 653 K HN 0.727 nan 8.250 nan 0.000 0.440 654 N N 0.534 119.191 118.700 -0.072 0.000 2.523 654 N HA 0.003 4.744 4.740 0.000 0.000 0.208 654 N C 0.312 175.836 175.510 0.023 0.000 1.313 654 N CA 0.731 53.781 53.050 -0.000 0.000 0.853 654 N CB -0.284 38.201 38.487 -0.002 0.000 1.090 654 N HN 0.306 nan 8.380 nan 0.000 0.463 655 G N -0.223 108.593 108.800 0.028 0.000 2.395 655 G HA2 -0.292 3.668 3.960 0.000 0.000 0.300 655 G HA3 -0.292 3.668 3.960 0.000 0.000 0.300 655 G C 0.397 175.329 174.900 0.054 0.000 0.998 655 G CA 0.892 46.021 45.100 0.049 0.000 1.046 655 G HN 0.844 nan 8.290 nan 0.000 0.513 656 T N -3.521 111.070 114.554 0.061 0.000 3.393 656 T HA 0.368 4.718 4.350 0.000 0.000 0.298 656 T C 0.341 175.088 174.700 0.080 0.000 1.004 656 T CA -0.363 61.770 62.100 0.055 0.000 0.956 656 T CB 0.166 69.052 68.868 0.030 0.000 1.182 656 T HN 0.773 nan 8.240 nan 0.000 0.497 657 Y N 2.784 123.068 120.300 -0.026 0.000 2.712 657 Y HA 0.252 4.802 4.550 0.000 0.000 0.333 657 Y C 0.422 176.297 175.900 -0.042 0.000 1.225 657 Y CA -0.475 57.605 58.100 -0.033 0.000 1.499 657 Y CB 0.200 38.644 38.460 -0.028 0.000 1.288 657 Y HN 0.263 nan 8.280 nan 0.000 0.575 658 D N 3.818 123.812 120.400 -0.677 0.000 2.393 658 D HA -0.028 4.612 4.640 0.000 0.000 0.246 658 D C -0.541 175.285 176.300 -0.790 0.000 1.275 658 D CA 0.076 53.743 54.000 -0.555 0.000 0.979 658 D CB 0.242 40.879 40.800 -0.272 0.000 1.101 658 D HN 0.670 nan 8.370 nan 0.000 0.505 659 Y N -0.664 119.427 120.300 -0.347 0.000 2.771 659 Y HA -0.026 4.524 4.550 0.000 0.000 0.393 659 Y C -2.255 173.498 175.900 -0.246 0.000 1.281 659 Y CA -1.325 56.634 58.100 -0.235 0.000 1.664 659 Y CB -1.007 37.354 38.460 -0.164 0.000 1.142 659 Y HN 0.047 nan 8.280 nan 0.000 0.510 660 P HA 0.000 nan 4.420 nan 0.000 0.216 660 P CA 0.000 63.022 63.100 -0.130 0.000 0.800 660 P CB 0.000 31.717 31.700 0.029 0.000 0.726