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 1kta_1_B DATA FIRST_RESID 501 DATA SEQUENCE ASSSFKAADL QLEMTQKPHK KPGPGEPLVF GKTFTDHMLM VEWNDKGWGQ DATA SEQUENCE PRIQPFQNLT LHPASSSLHY SLQLFEGMKA FKGKDQQVRL FRPWLNMDRM DATA SEQUENCE LRSAMRLCLP SFDKLELLEC IRRLIEVDKD WVPDAAGTSL YVRPVLIGNE DATA SEQUENCE PSLGVSQPRR ALLFVILCPV GAYFPGGSVT PVSLLADPAF IRAWVGGVGN DATA SEQUENCE YKLGGNYGPT VLVQQEALKR GCEQVLWLYG PDHQLTEVGT MNIFVYWTHE DATA SEQUENCE DGVLELVTPP LNGVILPGVV RQSLLDMAQT WGEFRVVERT ITMKQLLRAL DATA SEQUENCE EEGRVREVFG SGTACQVCPV HRILYKDRNL HIPTMENGPE LILRFQKELK DATA SEQUENCE EIQYGIRAHE WMFPV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 501 A C 0.000 177.590 177.584 0.010 0.000 1.274 501 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 501 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 502 S N -0.818 114.908 115.700 0.042 0.000 2.767 502 S HA 0.856 5.326 4.470 -0.000 0.000 0.300 502 S C 0.139 174.794 174.600 0.092 0.000 1.123 502 S CA 0.261 58.502 58.200 0.068 0.000 0.992 502 S CB 1.294 64.552 63.200 0.097 0.000 1.138 502 S HN 1.678 nan 8.310 nan 0.000 0.550 503 S N -0.080 115.685 115.700 0.109 0.000 2.638 503 S HA 0.912 5.382 4.470 -0.000 0.000 0.302 503 S C -0.466 174.254 174.600 0.201 0.000 1.096 503 S CA -0.573 57.697 58.200 0.117 0.000 0.953 503 S CB 1.672 64.896 63.200 0.041 0.000 1.107 503 S HN 0.739 nan 8.310 nan 0.000 0.503 504 S N 0.225 116.035 115.700 0.184 0.000 2.683 504 S HA 0.504 4.974 4.470 -0.000 0.000 0.264 504 S C -1.661 172.991 174.600 0.087 0.000 1.066 504 S CA -0.242 58.118 58.200 0.267 0.000 0.846 504 S CB -0.151 63.419 63.200 0.617 0.000 1.114 504 S HN 2.370 nan 8.310 nan 0.000 0.476 505 F N 0.682 120.673 119.950 0.068 0.000 2.057 505 F HA 0.035 4.562 4.527 -0.000 0.000 0.415 505 F C -1.415 174.346 175.800 -0.066 0.000 1.176 505 F CA 0.790 58.759 58.000 -0.052 0.000 1.347 505 F CB -1.303 37.509 39.000 -0.314 0.000 2.135 505 F HN 0.777 nan 8.300 nan 0.000 0.730 506 K N 4.528 125.057 120.400 0.216 0.000 2.409 506 K HA 0.900 5.220 4.320 -0.000 0.000 0.252 506 K C 0.883 177.547 176.600 0.105 0.000 1.036 506 K CA -0.433 55.897 56.287 0.071 0.000 0.871 506 K CB 1.440 33.970 32.500 0.051 0.000 1.374 506 K HN 0.750 nan 8.250 nan 0.000 0.459 507 A N 1.060 123.908 122.820 0.046 0.000 1.873 507 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 507 A C 0.874 178.496 177.584 0.064 0.000 1.269 507 A CA 2.225 54.293 52.037 0.052 0.000 0.671 507 A CB -1.315 17.706 19.000 0.035 0.000 0.842 507 A HN 0.688 nan 8.150 nan 0.000 0.460 508 A N 1.296 124.150 122.820 0.058 0.000 2.473 508 A HA 0.436 4.756 4.320 -0.000 0.000 0.282 508 A C -0.371 177.252 177.584 0.066 0.000 1.163 508 A CA 0.247 52.316 52.037 0.054 0.000 0.827 508 A CB -0.618 18.410 19.000 0.047 0.000 1.098 508 A HN 0.607 nan 8.150 nan 0.000 0.515 509 D N 1.506 121.943 120.400 0.062 0.000 2.340 509 D HA 0.186 4.826 4.640 -0.000 0.000 0.240 509 D C 0.332 176.658 176.300 0.045 0.000 1.001 509 D CA -1.069 52.968 54.000 0.061 0.000 0.888 509 D CB 0.780 41.619 40.800 0.064 0.000 1.310 509 D HN 0.258 nan 8.370 nan 0.000 0.474 510 L N 0.809 122.056 121.223 0.041 0.000 5.992 510 L HA -0.186 4.154 4.340 -0.000 0.000 0.263 510 L C -0.158 176.728 176.870 0.027 0.000 1.599 510 L CA 0.882 55.741 54.840 0.032 0.000 0.806 510 L CB -1.311 40.764 42.059 0.027 0.000 1.433 510 L HN 0.460 nan 8.230 nan 0.000 0.360 511 Q N -0.810 119.007 119.800 0.029 0.000 0.481 511 Q HA -0.232 4.108 4.340 -0.000 0.000 0.316 511 Q C -0.778 175.239 176.000 0.028 0.000 1.083 511 Q CA 1.416 57.236 55.803 0.027 0.000 0.307 511 Q CB -0.259 28.494 28.738 0.026 0.000 5.524 511 Q HN 0.335 nan 8.270 nan 0.000 0.325 512 L N 0.278 121.518 121.223 0.029 0.000 2.346 512 L HA 0.736 5.076 4.340 -0.000 0.000 0.274 512 L C -1.132 175.768 176.870 0.050 0.000 1.007 512 L CA -0.098 54.763 54.840 0.034 0.000 0.818 512 L CB 2.057 44.124 42.059 0.013 0.000 1.284 512 L HN 0.536 nan 8.230 nan 0.000 0.424 513 E N 4.551 124.799 120.200 0.081 0.000 2.255 513 E HA 0.375 4.725 4.350 -0.000 0.000 0.256 513 E C -1.194 175.511 176.600 0.176 0.000 0.887 513 E CA -0.728 55.729 56.400 0.095 0.000 0.782 513 E CB 1.075 30.820 29.700 0.074 0.000 1.214 513 E HN 0.597 nan 8.360 nan 0.000 0.417 514 M N 1.581 121.286 119.600 0.175 0.000 2.255 514 M HA 0.172 4.652 4.480 -0.000 0.000 0.336 514 M C 0.723 177.192 176.300 0.282 0.000 1.135 514 M CA -0.181 55.312 55.300 0.321 0.000 1.145 514 M CB 0.892 33.612 32.600 0.199 0.000 1.473 514 M HN 0.422 nan 8.290 nan 0.000 0.462 515 T N 0.906 115.666 114.554 0.342 0.000 2.900 515 T HA 0.066 4.416 4.350 -0.000 0.000 0.307 515 T C 0.909 175.683 174.700 0.123 0.000 1.065 515 T CA 0.289 62.453 62.100 0.108 0.000 1.105 515 T CB 0.509 69.381 68.868 0.006 0.000 0.979 515 T HN 0.610 nan 8.240 nan 0.000 0.544 516 Q N 1.398 121.248 119.800 0.084 0.000 2.247 516 Q HA 0.191 4.531 4.340 -0.000 0.000 0.211 516 Q C 0.269 176.299 176.000 0.051 0.000 0.861 516 Q CA 0.164 56.006 55.803 0.065 0.000 0.949 516 Q CB 0.500 29.266 28.738 0.047 0.000 1.115 516 Q HN 0.420 nan 8.270 nan 0.000 0.507 517 K N 1.463 121.900 120.400 0.062 0.000 3.050 517 K HA 0.279 4.599 4.320 -0.000 0.000 0.185 517 K C -3.014 173.614 176.600 0.048 0.000 1.147 517 K CA -1.684 54.609 56.287 0.009 0.000 0.916 517 K CB 1.286 33.754 32.500 -0.053 0.000 1.119 517 K HN -0.151 nan 8.250 nan 0.000 0.605 518 P HA 0.008 nan 4.420 nan 0.000 0.263 518 P C -0.764 176.664 177.300 0.212 0.000 1.195 518 P CA 0.246 63.495 63.100 0.248 0.000 0.762 518 P CB 0.269 32.076 31.700 0.178 0.000 0.799 519 H N 1.729 120.953 119.070 0.258 0.000 2.679 519 H HA 0.173 4.728 4.556 -0.000 0.000 0.369 519 H C 0.793 176.224 175.328 0.171 0.000 1.178 519 H CA 0.191 56.382 56.048 0.238 0.000 1.419 519 H CB 0.421 30.353 29.762 0.283 0.000 1.458 519 H HN 0.192 nan 8.280 nan 0.000 0.605 520 K N 2.591 123.093 120.400 0.169 0.000 2.368 520 K HA 0.098 4.418 4.320 -0.000 0.000 0.282 520 K C 0.096 176.707 176.600 0.018 0.000 1.035 520 K CA -0.125 56.181 56.287 0.030 0.000 0.973 520 K CB 0.742 33.253 32.500 0.018 0.000 0.957 520 K HN 0.525 nan 8.250 nan 0.000 0.474 521 K N 2.949 123.229 120.400 -0.201 0.000 2.154 521 K HA 0.235 4.555 4.320 -0.000 0.000 0.264 521 K C -2.065 174.508 176.600 -0.045 0.000 1.008 521 K CA -1.617 54.516 56.287 -0.257 0.000 0.937 521 K CB -0.054 32.114 32.500 -0.554 0.000 1.002 521 K HN 0.340 nan 8.250 nan 0.000 0.469 522 P HA -0.085 nan 4.420 nan 0.000 0.269 522 P C -0.256 177.043 177.300 -0.003 0.000 1.205 522 P CA 0.052 63.174 63.100 0.037 0.000 0.780 522 P CB 0.336 32.071 31.700 0.058 0.000 0.858 523 G N 0.972 109.772 108.800 -0.001 0.000 2.410 523 G HA2 0.508 4.468 3.960 -0.000 0.000 0.330 523 G HA3 0.508 4.468 3.960 -0.000 0.000 0.330 523 G C -2.738 172.160 174.900 -0.004 0.000 1.142 523 G CA -1.542 43.552 45.100 -0.009 0.000 0.902 523 G HN 0.290 nan 8.290 nan 0.000 0.491 524 P HA 0.095 nan 4.420 nan 0.000 0.260 524 P C 1.224 178.525 177.300 0.002 0.000 1.172 524 P CA 1.716 64.816 63.100 -0.001 0.000 0.760 524 P CB 0.811 32.508 31.700 -0.004 0.000 0.773 525 G N 3.006 111.810 108.800 0.006 0.000 2.530 525 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.247 525 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.247 525 G C 1.245 176.147 174.900 0.004 0.000 1.067 525 G CA 0.537 45.641 45.100 0.006 0.000 0.650 525 G HN 0.534 nan 8.290 nan 0.000 0.531 526 E N 1.357 121.558 120.200 0.001 0.000 2.004 526 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 526 E C 0.237 176.835 176.600 -0.003 0.000 0.987 526 E CA 0.923 57.322 56.400 -0.002 0.000 0.822 526 E CB -1.141 28.557 29.700 -0.002 0.000 0.779 526 E HN 0.610 nan 8.360 nan 0.000 0.458 527 P HA -0.213 nan 4.420 nan 0.000 0.292 527 P C 0.419 177.710 177.300 -0.015 0.000 1.892 527 P CA 0.529 63.626 63.100 -0.005 0.000 1.670 527 P CB -0.372 31.332 31.700 0.007 0.000 0.443 528 L N -3.086 118.125 121.223 -0.021 0.000 4.305 528 L HA -0.100 4.240 4.340 -0.000 0.000 0.522 528 L C -0.144 176.698 176.870 -0.045 0.000 0.928 528 L CA 0.028 54.840 54.840 -0.047 0.000 0.590 528 L CB -1.515 40.521 42.059 -0.038 0.000 0.860 528 L HN -0.036 nan 8.230 nan 0.000 1.016 529 V N 5.458 125.330 119.914 -0.069 0.000 2.785 529 V HA 0.259 4.379 4.120 -0.000 0.000 0.300 529 V C 0.460 176.515 176.094 -0.066 0.000 1.062 529 V CA -0.489 61.783 62.300 -0.047 0.000 1.029 529 V CB 1.482 33.274 31.823 -0.051 0.000 1.024 529 V HN 0.629 nan 8.190 nan 0.000 0.477 530 F N 3.286 123.156 119.950 -0.133 0.000 2.572 530 F HA 0.480 5.007 4.527 -0.000 0.000 0.370 530 F C 1.224 176.911 175.800 -0.188 0.000 1.103 530 F CA 0.704 58.604 58.000 -0.167 0.000 1.286 530 F CB 0.358 39.260 39.000 -0.163 0.000 1.105 530 F HN 0.805 nan 8.300 nan 0.000 0.583 531 G N 4.436 112.353 108.800 -1.473 0.000 2.155 531 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 531 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 531 G C 0.968 175.445 174.900 -0.704 0.000 0.983 531 G CA 0.492 44.860 45.100 -1.219 0.000 0.676 531 G HN 0.614 nan 8.290 nan 0.000 0.528 532 K N -0.464 119.556 120.400 -0.633 0.000 2.370 532 K HA 0.150 4.470 4.320 -0.000 0.000 0.194 532 K C 0.678 176.908 176.600 -0.616 0.000 1.070 532 K CA 0.740 56.773 56.287 -0.423 0.000 0.998 532 K CB 0.631 32.998 32.500 -0.223 0.000 0.911 532 K HN 0.367 nan 8.250 nan 0.000 0.533 533 T N 1.696 115.749 114.554 -0.836 0.000 2.797 533 T HA 0.550 4.900 4.350 -0.000 0.000 0.279 533 T C -0.544 173.481 174.700 -1.125 0.000 0.991 533 T CA -0.422 61.248 62.100 -0.717 0.000 0.979 533 T CB 0.695 69.365 68.868 -0.330 0.000 0.943 533 T HN -0.197 nan 8.240 nan 0.000 0.444 534 F N 1.168 120.788 119.950 -0.550 0.000 2.556 534 F HA 0.590 5.117 4.527 -0.000 0.000 0.327 534 F C 1.309 176.437 175.800 -1.120 0.000 1.059 534 F CA -1.083 56.452 58.000 -0.775 0.000 0.953 534 F CB 1.366 39.679 39.000 -1.145 0.000 1.227 534 F HN 0.557 nan 8.300 nan 0.000 0.478 535 T N -3.094 110.892 114.554 -0.948 0.000 2.771 535 T HA 0.170 4.520 4.350 -0.000 0.000 0.290 535 T C 0.595 174.742 174.700 -0.922 0.000 1.005 535 T CA -0.555 60.542 62.100 -1.671 0.000 0.944 535 T CB 0.676 68.758 68.868 -1.310 0.000 1.147 535 T HN 0.509 nan 8.240 nan 0.000 0.534 536 D N 0.047 120.115 120.400 -0.554 0.000 2.183 536 D HA 0.033 4.673 4.640 -0.000 0.000 0.203 536 D C 0.381 176.472 176.300 -0.348 0.000 0.969 536 D CA 1.357 55.245 54.000 -0.187 0.000 0.842 536 D CB -0.069 40.828 40.800 0.161 0.000 0.957 536 D HN 0.626 nan 8.370 nan 0.000 0.484 537 H N -1.196 117.908 119.070 0.056 0.000 2.737 537 H HA 0.588 5.144 4.556 -0.000 0.000 0.358 537 H C 0.246 175.626 175.328 0.086 0.000 1.187 537 H CA -0.867 55.233 56.048 0.085 0.000 1.221 537 H CB 1.694 31.502 29.762 0.076 0.000 1.799 537 H HN -0.163 nan 8.280 nan 0.000 0.568 538 M N 0.557 120.249 119.600 0.153 0.000 2.622 538 M HA 0.529 5.009 4.480 -0.000 0.000 0.276 538 M C -1.975 174.354 176.300 0.049 0.000 1.265 538 M CA -1.218 54.123 55.300 0.068 0.000 0.850 538 M CB 2.604 35.154 32.600 -0.083 0.000 1.720 538 M HN 0.454 nan 8.290 nan 0.000 0.465 539 L N 2.121 123.366 121.223 0.037 0.000 2.331 539 L HA 0.872 5.212 4.340 -0.000 0.000 0.275 539 L C -1.473 175.405 176.870 0.013 0.000 1.022 539 L CA -0.223 54.625 54.840 0.012 0.000 0.812 539 L CB 2.074 44.129 42.059 -0.006 0.000 1.257 539 L HN 0.979 nan 8.230 nan 0.000 0.435 540 M N 4.231 123.817 119.600 -0.023 0.000 2.371 540 M HA 0.710 5.189 4.480 -0.000 0.000 0.287 540 M C -2.002 174.256 176.300 -0.070 0.000 1.149 540 M CA -0.279 55.012 55.300 -0.015 0.000 0.929 540 M CB 2.145 34.721 32.600 -0.040 0.000 1.683 540 M HN 0.290 nan 8.290 nan 0.000 0.470 541 V N 3.063 122.938 119.914 -0.066 0.000 2.733 541 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 541 V C -0.903 175.276 176.094 0.141 0.000 1.084 541 V CA -0.850 61.392 62.300 -0.096 0.000 0.905 541 V CB 2.042 33.565 31.823 -0.500 0.000 1.010 541 V HN 0.815 nan 8.190 nan 0.000 0.424 542 E N 2.326 122.630 120.200 0.173 0.000 2.202 542 E HA 0.479 4.829 4.350 -0.000 0.000 0.272 542 E C -1.572 175.179 176.600 0.250 0.000 0.951 542 E CA -0.600 55.911 56.400 0.187 0.000 0.813 542 E CB 2.892 32.638 29.700 0.077 0.000 1.151 542 E HN 0.678 nan 8.360 nan 0.000 0.398 543 W N 3.540 124.742 121.300 -0.164 0.000 2.883 543 W HA 0.276 4.935 4.660 -0.000 0.000 0.335 543 W C -0.838 175.507 176.519 -0.289 0.000 1.083 543 W CA -0.197 56.887 57.345 -0.435 0.000 1.233 543 W CB 0.976 29.708 29.460 -1.213 0.000 1.412 543 W HN 0.710 nan 8.180 nan 0.000 0.490 544 N N 1.360 119.441 118.700 -1.031 0.000 3.662 544 N HA 0.235 4.975 4.740 -0.000 0.000 0.343 544 N C -0.056 174.751 175.510 -1.172 0.000 1.583 544 N CA -0.231 52.248 53.050 -0.952 0.000 0.710 544 N CB 0.284 38.519 38.487 -0.421 0.000 2.746 544 N HN 0.265 nan 8.380 nan 0.000 0.577 545 D N -0.932 119.086 120.400 -0.636 0.000 2.219 545 D HA 0.024 4.664 4.640 -0.000 0.000 0.205 545 D C 0.740 176.822 176.300 -0.363 0.000 0.970 545 D CA 1.027 54.758 54.000 -0.448 0.000 0.851 545 D CB 0.141 40.781 40.800 -0.267 0.000 0.943 545 D HN 0.293 nan 8.370 nan 0.000 0.488 546 K N -0.072 120.126 120.400 -0.336 0.000 2.444 546 K HA 0.232 4.551 4.320 -0.000 0.000 0.193 546 K C 1.128 177.596 176.600 -0.221 0.000 1.024 546 K CA 0.468 56.630 56.287 -0.209 0.000 1.077 546 K CB 0.472 32.888 32.500 -0.139 0.000 0.833 546 K HN 0.208 nan 8.250 nan 0.000 0.517 547 G N 1.057 109.572 108.800 -0.474 0.000 2.527 547 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.227 547 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.227 547 G C -1.157 173.592 174.900 -0.251 0.000 1.291 547 G CA -0.481 44.373 45.100 -0.411 0.000 0.904 547 G HN 0.256 nan 8.290 nan 0.000 0.577 548 W N 1.624 123.078 121.300 0.257 0.000 2.266 548 W HA 0.522 5.182 4.660 -0.000 0.000 0.317 548 W C 1.155 177.748 176.519 0.124 0.000 1.310 548 W CA 0.407 57.929 57.345 0.295 0.000 1.207 548 W CB 0.952 30.665 29.460 0.422 0.000 1.199 548 W HN 0.892 nan 8.180 nan 0.000 0.544 549 G N 1.647 110.643 108.800 0.326 0.000 2.535 549 G HA2 0.292 4.252 3.960 -0.000 0.000 0.282 549 G HA3 0.292 4.252 3.960 -0.000 0.000 0.282 549 G C -0.709 174.286 174.900 0.160 0.000 1.350 549 G CA -0.806 44.397 45.100 0.171 0.000 1.039 549 G HN 0.502 nan 8.290 nan 0.000 0.509 550 Q N 0.316 120.171 119.800 0.092 0.000 2.259 550 Q HA 0.260 4.600 4.340 -0.000 0.000 0.249 550 Q C -2.293 173.712 176.000 0.007 0.000 0.914 550 Q CA -1.456 54.390 55.803 0.071 0.000 0.904 550 Q CB 1.216 29.992 28.738 0.064 0.000 1.213 550 Q HN 0.234 nan 8.270 nan 0.000 0.428 551 P HA 0.007 nan 4.420 nan 0.000 0.269 551 P C -1.076 176.209 177.300 -0.025 0.000 1.215 551 P CA -0.009 63.042 63.100 -0.083 0.000 0.780 551 P CB 0.497 32.185 31.700 -0.020 0.000 0.898 552 R N 1.301 121.781 120.500 -0.033 0.000 2.584 552 R HA 0.628 4.968 4.340 -0.000 0.000 0.276 552 R C -1.482 174.821 176.300 0.005 0.000 1.046 552 R CA -0.781 55.316 56.100 -0.004 0.000 0.906 552 R CB 1.060 31.358 30.300 -0.004 0.000 1.215 552 R HN 0.255 nan 8.270 nan 0.000 0.449 553 I N 3.910 124.496 120.570 0.027 0.000 2.321 553 I HA 0.233 4.403 4.170 -0.000 0.000 0.291 553 I C -0.159 176.010 176.117 0.086 0.000 0.998 553 I CA -0.547 60.785 61.300 0.053 0.000 1.227 553 I CB 1.705 39.730 38.000 0.043 0.000 1.368 553 I HN 0.715 nan 8.210 nan 0.000 0.466 554 Q N 6.812 126.669 119.800 0.094 0.000 2.544 554 Q HA 0.646 4.986 4.340 -0.000 0.000 0.291 554 Q C -2.929 173.119 176.000 0.080 0.000 1.068 554 Q CA -2.369 53.486 55.803 0.087 0.000 0.785 554 Q CB 1.937 30.678 28.738 0.005 0.000 1.481 554 Q HN 0.182 nan 8.270 nan 0.000 0.430 555 P HA -0.017 nan 4.420 nan 0.000 0.268 555 P C -1.021 176.233 177.300 -0.076 0.000 1.208 555 P CA -0.066 62.975 63.100 -0.098 0.000 0.777 555 P CB 0.198 31.867 31.700 -0.051 0.000 0.875 556 F N 3.459 123.277 119.950 -0.219 0.000 2.571 556 F HA 0.061 4.587 4.527 -0.000 0.000 0.384 556 F C 0.784 176.474 175.800 -0.184 0.000 1.058 556 F CA 1.000 58.874 58.000 -0.211 0.000 1.200 556 F CB 0.049 38.884 39.000 -0.275 0.000 1.077 556 F HN 0.278 nan 8.300 nan 0.000 0.558 557 Q N 4.154 123.643 119.800 -0.518 0.000 2.590 557 Q HA 0.417 4.757 4.340 -0.000 0.000 0.295 557 Q C -1.460 174.273 176.000 -0.445 0.000 0.973 557 Q CA -1.382 54.231 55.803 -0.317 0.000 0.768 557 Q CB 1.098 29.720 28.738 -0.195 0.000 1.479 557 Q HN 0.461 nan 8.270 nan 0.000 0.419 558 N N 0.498 119.028 118.700 -0.283 0.000 2.444 558 N HA 0.332 5.072 4.740 -0.000 0.000 0.255 558 N C -0.434 174.897 175.510 -0.299 0.000 1.255 558 N CA -0.021 52.858 53.050 -0.285 0.000 0.933 558 N CB 0.533 38.915 38.487 -0.175 0.000 1.143 558 N HN 0.439 nan 8.380 nan 0.000 0.453 559 L N 0.511 121.543 121.223 -0.318 0.000 2.379 559 L HA 0.332 4.672 4.340 -0.000 0.000 0.269 559 L C 0.530 177.289 176.870 -0.185 0.000 1.084 559 L CA -0.297 54.364 54.840 -0.298 0.000 0.802 559 L CB 0.968 42.808 42.059 -0.366 0.000 1.175 559 L HN 0.314 nan 8.230 nan 0.000 0.448 560 T N 3.924 118.392 114.554 -0.143 0.000 2.809 560 T HA 0.597 4.947 4.350 -0.000 0.000 0.296 560 T C -0.359 174.305 174.700 -0.060 0.000 1.015 560 T CA -0.353 61.693 62.100 -0.091 0.000 0.954 560 T CB 0.481 69.305 68.868 -0.074 0.000 0.950 560 T HN 0.258 nan 8.240 nan 0.000 0.450 561 L N 2.801 123.999 121.223 -0.042 0.000 2.365 561 L HA 0.470 4.810 4.340 -0.000 0.000 0.273 561 L C 0.392 177.282 176.870 0.033 0.000 1.000 561 L CA -1.258 53.584 54.840 0.003 0.000 0.819 561 L CB 1.741 43.799 42.059 -0.002 0.000 1.284 561 L HN 0.603 nan 8.230 nan 0.000 0.418 562 H N 4.136 123.195 119.070 -0.018 0.000 2.928 562 H HA 0.057 4.613 4.556 0.000 0.000 0.338 562 H C -1.920 173.411 175.328 0.005 0.000 1.047 562 H CA -0.909 55.131 56.048 -0.013 0.000 1.435 562 H CB 1.764 31.516 29.762 -0.017 0.000 1.428 562 H HN 0.350 nan 8.280 nan 0.000 0.590 563 P HA -0.084 nan 4.420 nan 0.000 0.221 563 P C 0.509 177.899 177.300 0.150 0.000 1.145 563 P CA 1.598 64.639 63.100 -0.099 0.000 0.795 563 P CB 0.188 31.772 31.700 -0.194 0.000 0.775 564 A N -1.303 121.670 122.820 0.255 0.000 2.345 564 A HA 0.152 4.472 4.320 -0.000 0.000 0.225 564 A C 1.015 178.609 177.584 0.016 0.000 1.243 564 A CA -0.060 52.004 52.037 0.045 0.000 0.875 564 A CB -0.825 18.217 19.000 0.071 0.000 0.929 564 A HN 0.114 nan 8.150 nan 0.000 0.502 565 S N 1.094 116.913 115.700 0.198 0.000 2.702 565 S HA 0.010 4.480 4.470 -0.000 0.000 0.314 565 S C 1.646 176.315 174.600 0.115 0.000 1.244 565 S CA 0.455 58.733 58.200 0.129 0.000 1.058 565 S CB 0.183 63.457 63.200 0.124 0.000 0.783 565 S HN 0.795 nan 8.310 nan 0.000 0.503 566 S N 3.858 119.601 115.700 0.071 0.000 2.440 566 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 566 S C 2.029 176.689 174.600 0.099 0.000 1.010 566 S CA 1.198 59.455 58.200 0.095 0.000 0.972 566 S CB -0.832 62.465 63.200 0.163 0.000 0.774 566 S HN 0.990 nan 8.310 nan 0.000 0.501 567 S N 2.144 117.900 115.700 0.094 0.000 2.419 567 S HA 0.074 4.544 4.470 -0.000 0.000 0.233 567 S C 1.645 176.274 174.600 0.048 0.000 1.016 567 S CA 0.946 59.196 58.200 0.083 0.000 0.974 567 S CB -0.657 62.595 63.200 0.087 0.000 0.786 567 S HN 0.573 nan 8.310 nan 0.000 0.492 568 L N -0.403 120.838 121.223 0.031 0.000 2.556 568 L HA 0.277 4.616 4.340 -0.000 0.000 0.226 568 L C 2.448 179.169 176.870 -0.249 0.000 1.089 568 L CA 0.405 55.200 54.840 -0.074 0.000 0.864 568 L CB -0.277 41.730 42.059 -0.087 0.000 1.067 568 L HN 0.381 nan 8.230 nan 0.000 0.477 569 H N -1.401 117.483 119.070 -0.309 0.000 2.476 569 H HA 0.109 4.665 4.556 -0.000 0.000 0.292 569 H C 0.525 175.465 175.328 -0.645 0.000 1.019 569 H CA 0.906 56.584 56.048 -0.617 0.000 1.330 569 H CB 0.845 29.935 29.762 -1.121 0.000 1.451 569 H HN 0.227 nan 8.280 nan 0.000 0.535 570 Y N -0.022 120.372 120.300 0.156 0.000 2.719 570 Y HA 0.258 4.808 4.550 -0.000 0.000 0.251 570 Y C 0.894 176.836 175.900 0.069 0.000 1.159 570 Y CA -0.820 57.336 58.100 0.093 0.000 1.166 570 Y CB 0.479 38.987 38.460 0.080 0.000 1.219 570 Y HN -0.099 nan 8.280 nan 0.000 0.551 571 S N 1.027 116.817 115.700 0.150 0.000 3.549 571 S HA -0.200 4.270 4.470 -0.000 0.000 0.366 571 S C -0.040 174.634 174.600 0.123 0.000 1.012 571 S CA 0.130 58.401 58.200 0.119 0.000 1.141 571 S CB -1.338 61.931 63.200 0.116 0.000 0.910 571 S HN 0.476 nan 8.310 nan 0.000 0.471 572 L N 2.465 123.764 121.223 0.126 0.000 2.387 572 L HA 0.313 4.653 4.340 -0.000 0.000 0.267 572 L C 0.521 177.448 176.870 0.095 0.000 1.197 572 L CA 0.089 54.992 54.840 0.104 0.000 1.070 572 L CB -0.151 41.974 42.059 0.110 0.000 1.349 572 L HN 0.564 nan 8.230 nan 0.000 0.422 573 Q N 3.355 123.215 119.800 0.100 0.000 2.386 573 Q HA 0.710 5.050 4.340 -0.000 0.000 0.274 573 Q C -1.571 174.516 176.000 0.145 0.000 1.011 573 Q CA -1.095 54.775 55.803 0.111 0.000 0.867 573 Q CB 2.429 31.234 28.738 0.112 0.000 1.409 573 Q HN 0.290 nan 8.270 nan 0.000 0.395 574 L N -0.876 120.437 121.223 0.150 0.000 2.479 574 L HA 0.944 5.284 4.340 -0.000 0.000 0.255 574 L C -1.190 175.824 176.870 0.239 0.000 1.026 574 L CA -0.863 54.092 54.840 0.191 0.000 0.842 574 L CB 1.704 43.819 42.059 0.094 0.000 1.444 574 L HN 0.769 nan 8.230 nan 0.000 0.409 575 F N -2.165 117.771 119.950 -0.023 0.000 2.745 575 F HA 0.949 5.476 4.527 0.000 0.000 0.316 575 F C -0.857 174.911 175.800 -0.053 0.000 1.155 575 F CA -0.625 57.327 58.000 -0.080 0.000 0.937 575 F CB 1.361 40.302 39.000 -0.100 0.000 1.361 575 F HN 0.587 nan 8.300 nan 0.000 0.472 576 E N -0.222 119.978 120.200 0.000 0.000 2.410 576 E HA 0.715 5.065 4.350 -0.000 0.000 0.269 576 E C -1.255 175.345 176.600 -0.000 0.000 0.937 576 E CA -0.990 55.338 56.400 -0.119 0.000 0.793 576 E CB 2.144 31.776 29.700 -0.114 0.000 1.314 576 E HN 1.075 nan 8.360 nan 0.000 0.447 577 G N 0.978 109.735 108.800 -0.073 0.000 2.733 577 G HA2 0.616 4.575 3.960 -0.000 0.000 0.289 577 G HA3 0.616 4.575 3.960 -0.000 0.000 0.289 577 G C -0.641 174.158 174.900 -0.169 0.000 1.473 577 G CA -0.531 44.483 45.100 -0.142 0.000 1.123 577 G HN 0.339 nan 8.290 nan 0.000 0.544 578 M N 0.346 119.733 119.600 -0.354 0.000 2.682 578 M HA 0.742 5.221 4.480 -0.000 0.000 0.272 578 M C -1.865 174.320 176.300 -0.191 0.000 1.232 578 M CA -1.105 54.101 55.300 -0.156 0.000 0.849 578 M CB 2.230 34.748 32.600 -0.136 0.000 1.695 578 M HN 0.239 nan 8.290 nan 0.000 0.481 579 K N 0.688 121.041 120.400 -0.079 0.000 2.318 579 K HA 0.889 5.209 4.320 -0.000 0.000 0.249 579 K C -1.370 175.071 176.600 -0.266 0.000 0.942 579 K CA -0.762 55.382 56.287 -0.239 0.000 0.808 579 K CB 2.642 34.868 32.500 -0.457 0.000 1.189 579 K HN 0.798 nan 8.250 nan 0.000 0.428 580 A N 2.456 125.068 122.820 -0.346 0.000 2.330 580 A HA 0.759 5.079 4.320 -0.000 0.000 0.327 580 A C -1.319 176.039 177.584 -0.377 0.000 1.155 580 A CA -0.526 51.413 52.037 -0.163 0.000 0.803 580 A CB 0.244 19.217 19.000 -0.044 0.000 1.208 580 A HN 0.542 nan 8.150 nan 0.000 0.477 581 F N 0.851 120.783 119.950 -0.029 0.000 2.532 581 F HA 0.565 5.092 4.527 -0.000 0.000 0.321 581 F C 0.387 176.197 175.800 0.016 0.000 1.089 581 F CA -0.501 57.440 58.000 -0.098 0.000 0.926 581 F CB 2.405 41.122 39.000 -0.471 0.000 1.168 581 F HN 0.505 nan 8.300 nan 0.000 0.459 582 K N 1.512 122.092 120.400 0.299 0.000 2.358 582 K HA 0.662 4.981 4.320 -0.000 0.000 0.260 582 K C -0.494 176.320 176.600 0.356 0.000 0.956 582 K CA -0.494 55.947 56.287 0.257 0.000 0.834 582 K CB 1.486 34.099 32.500 0.188 0.000 1.102 582 K HN 0.890 nan 8.250 nan 0.000 0.431 583 G N 3.316 112.291 108.800 0.291 0.000 2.372 583 G HA2 0.211 4.171 3.960 -0.000 0.000 0.323 583 G HA3 0.211 4.171 3.960 -0.000 0.000 0.323 583 G C -0.768 174.227 174.900 0.158 0.000 1.152 583 G CA -0.526 44.742 45.100 0.280 0.000 0.906 583 G HN 0.498 nan 8.290 nan 0.000 0.460 584 K N 1.036 121.503 120.400 0.112 0.000 2.569 584 K HA 0.162 4.482 4.320 -0.000 0.000 0.280 584 K C 0.756 177.398 176.600 0.071 0.000 0.984 584 K CA 1.586 57.917 56.287 0.074 0.000 1.064 584 K CB 0.420 32.948 32.500 0.047 0.000 0.866 584 K HN 0.782 nan 8.250 nan 0.000 0.492 585 D N 1.969 122.405 120.400 0.059 0.000 3.765 585 D HA -0.169 4.471 4.640 -0.000 0.000 0.137 585 D C -0.438 175.896 176.300 0.056 0.000 0.577 585 D CA 0.930 54.962 54.000 0.053 0.000 0.755 585 D CB -1.382 39.455 40.800 0.062 0.000 1.404 585 D HN 0.692 nan 8.370 nan 0.000 0.314 586 Q N -0.208 119.631 119.800 0.065 0.000 2.401 586 Q HA -0.267 4.073 4.340 -0.000 0.000 0.244 586 Q C -0.584 175.461 176.000 0.074 0.000 0.941 586 Q CA 1.694 57.538 55.803 0.069 0.000 1.179 586 Q CB -1.459 27.309 28.738 0.049 0.000 1.665 586 Q HN 0.685 nan 8.270 nan 0.000 0.547 587 Q N 0.420 120.268 119.800 0.081 0.000 2.286 587 Q HA 0.381 4.720 4.340 -0.000 0.000 0.257 587 Q C -0.139 175.921 176.000 0.101 0.000 0.941 587 Q CA -0.140 55.709 55.803 0.077 0.000 0.912 587 Q CB 1.339 30.118 28.738 0.068 0.000 1.192 587 Q HN -0.028 nan 8.270 nan 0.000 0.410 588 V N 3.925 123.892 119.914 0.088 0.000 2.472 588 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 588 V C -0.078 176.077 176.094 0.102 0.000 1.037 588 V CA -0.575 61.788 62.300 0.105 0.000 0.908 588 V CB 1.331 33.208 31.823 0.090 0.000 0.985 588 V HN 0.720 nan 8.190 nan 0.000 0.454 589 R N 4.206 124.795 120.500 0.147 0.000 2.673 589 R HA 0.650 4.990 4.340 -0.000 0.000 0.281 589 R C -1.561 174.885 176.300 0.244 0.000 0.991 589 R CA -0.846 55.356 56.100 0.169 0.000 0.896 589 R CB 2.275 32.673 30.300 0.165 0.000 1.201 589 R HN 0.520 nan 8.270 nan 0.000 0.457 590 L N 2.472 123.839 121.223 0.240 0.000 2.312 590 L HA 0.411 4.751 4.340 -0.000 0.000 0.281 590 L C -0.484 176.527 176.870 0.235 0.000 1.070 590 L CA -0.673 54.285 54.840 0.197 0.000 0.805 590 L CB 0.790 42.890 42.059 0.067 0.000 1.174 590 L HN 0.488 nan 8.230 nan 0.000 0.434 591 F N 4.186 124.207 119.950 0.119 0.000 2.413 591 F HA 0.290 4.817 4.527 -0.000 0.000 0.359 591 F C 0.804 176.569 175.800 -0.059 0.000 1.122 591 F CA -0.676 57.368 58.000 0.073 0.000 1.160 591 F CB -0.029 39.056 39.000 0.142 0.000 1.146 591 F HN 0.461 nan 8.300 nan 0.000 0.514 592 R N 4.962 125.175 120.500 -0.477 0.000 3.184 592 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 592 R C -1.963 174.108 176.300 -0.382 0.000 0.907 592 R CA 0.537 56.398 56.100 -0.399 0.000 0.618 592 R CB -1.543 28.259 30.300 -0.829 0.000 1.016 592 R HN 0.545 nan 8.270 nan 0.000 0.469 593 P HA -0.215 nan 4.420 nan 0.000 0.219 593 P C 1.185 178.202 177.300 -0.472 0.000 1.146 593 P CA 1.285 64.014 63.100 -0.619 0.000 0.808 593 P CB -0.213 30.953 31.700 -0.889 0.000 0.779 594 W N 0.053 121.221 121.300 -0.220 0.000 2.342 594 W HA -0.070 4.590 4.660 -0.000 0.000 0.297 594 W C 2.308 178.736 176.519 -0.151 0.000 1.213 594 W CA 0.473 57.712 57.345 -0.176 0.000 1.251 594 W CB -1.396 27.980 29.460 -0.140 0.000 1.136 594 W HN -0.028 nan 8.180 nan 0.000 0.526 595 L N 0.510 121.778 121.223 0.075 0.000 2.093 595 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 595 L C 2.234 179.073 176.870 -0.052 0.000 1.085 595 L CA 1.095 55.924 54.840 -0.018 0.000 0.755 595 L CB -0.846 41.160 42.059 -0.087 0.000 0.904 595 L HN 0.015 nan 8.230 nan 0.000 0.435 596 N N -0.321 118.329 118.700 -0.084 0.000 2.244 596 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 596 N C 1.840 177.319 175.510 -0.053 0.000 1.016 596 N CA 1.165 54.163 53.050 -0.087 0.000 0.866 596 N CB -0.009 38.405 38.487 -0.122 0.000 0.980 596 N HN 0.293 nan 8.380 nan 0.000 0.430 597 M N 1.038 120.611 119.600 -0.044 0.000 2.200 597 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 597 M C 1.209 177.516 176.300 0.012 0.000 1.066 597 M CA 1.133 56.444 55.300 0.018 0.000 1.127 597 M CB -0.956 31.650 32.600 0.010 0.000 1.379 597 M HN -0.025 nan 8.290 nan 0.000 0.420 598 D N -0.028 120.366 120.400 -0.009 0.000 2.097 598 D HA -0.156 4.483 4.640 -0.000 0.000 0.195 598 D C 2.119 178.402 176.300 -0.028 0.000 0.989 598 D CA 1.150 55.132 54.000 -0.031 0.000 0.827 598 D CB -0.310 40.474 40.800 -0.026 0.000 0.966 598 D HN 0.308 nan 8.370 nan 0.000 0.456 599 R N -0.037 120.448 120.500 -0.025 0.000 2.096 599 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 599 R C 2.319 178.629 176.300 0.016 0.000 1.127 599 R CA 0.939 57.027 56.100 -0.020 0.000 0.968 599 R CB -0.194 30.074 30.300 -0.052 0.000 0.861 599 R HN 0.152 nan 8.270 nan 0.000 0.440 600 M N 0.042 119.660 119.600 0.031 0.000 2.117 600 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 600 M C 1.859 178.230 176.300 0.118 0.000 1.065 600 M CA 1.435 56.793 55.300 0.097 0.000 1.114 600 M CB -0.006 32.701 32.600 0.178 0.000 1.361 600 M HN 0.263 nan 8.290 nan 0.000 0.408 601 L N 0.381 121.612 121.223 0.013 0.000 2.141 601 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 601 L C 2.378 179.211 176.870 -0.063 0.000 1.094 601 L CA 1.709 56.455 54.840 -0.156 0.000 0.763 601 L CB -0.504 41.348 42.059 -0.345 0.000 0.908 601 L HN 0.238 nan 8.230 nan 0.000 0.437 602 R N -1.478 119.026 120.500 0.005 0.000 2.075 602 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 602 R C 2.291 178.656 176.300 0.108 0.000 1.126 602 R CA 1.462 57.613 56.100 0.085 0.000 0.963 602 R CB -0.426 29.968 30.300 0.156 0.000 0.858 602 R HN 0.337 nan 8.270 nan 0.000 0.435 603 S N 0.818 116.601 115.700 0.139 0.000 2.370 603 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 603 S C 2.073 176.645 174.600 -0.047 0.000 1.033 603 S CA 1.310 59.549 58.200 0.065 0.000 1.011 603 S CB -0.197 63.059 63.200 0.093 0.000 0.852 603 S HN 0.478 nan 8.310 nan 0.000 0.457 604 A N 1.847 124.673 122.820 0.010 0.000 1.902 604 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 604 A C 2.087 179.633 177.584 -0.063 0.000 1.181 604 A CA 1.502 53.544 52.037 0.008 0.000 0.623 604 A CB -0.518 18.538 19.000 0.093 0.000 0.818 604 A HN 0.379 nan 8.150 nan 0.000 0.443 605 M N -1.092 118.458 119.600 -0.083 0.000 2.229 605 M HA -0.037 4.442 4.480 -0.000 0.000 0.264 605 M C 2.039 178.251 176.300 -0.147 0.000 1.063 605 M CA 1.460 56.701 55.300 -0.099 0.000 1.114 605 M CB -1.212 31.342 32.600 -0.078 0.000 1.387 605 M HN 0.454 nan 8.290 nan 0.000 0.420 606 R N 1.036 121.383 120.500 -0.256 0.000 2.148 606 R HA 0.022 4.362 4.340 -0.000 0.000 0.227 606 R C 1.446 177.601 176.300 -0.242 0.000 1.103 606 R CA 1.156 57.022 56.100 -0.390 0.000 0.983 606 R CB -0.446 29.274 30.300 -0.966 0.000 0.874 606 R HN 0.401 nan 8.270 nan 0.000 0.451 607 L N -0.597 120.523 121.223 -0.172 0.000 2.741 607 L HA 0.153 4.493 4.340 -0.000 0.000 0.237 607 L C -0.017 176.812 176.870 -0.068 0.000 1.178 607 L CA -0.349 54.434 54.840 -0.095 0.000 0.973 607 L CB 0.081 42.108 42.059 -0.054 0.000 1.255 607 L HN 0.212 nan 8.230 nan 0.000 0.498 608 C N 0.800 120.051 119.300 -0.082 0.000 4.268 608 C HA -0.190 4.269 4.460 -0.000 0.000 0.299 608 C C 0.850 175.782 174.990 -0.096 0.000 1.429 608 C CA 0.069 59.044 59.018 -0.073 0.000 2.018 608 C CB -3.173 24.539 27.740 -0.046 0.000 1.277 608 C HN 0.374 nan 8.230 nan 0.000 0.767 609 L N 1.703 122.859 121.223 -0.112 0.000 2.375 609 L HA 0.551 4.891 4.340 -0.000 0.000 0.268 609 L C -1.413 175.297 176.870 -0.267 0.000 1.058 609 L CA -1.778 52.956 54.840 -0.176 0.000 0.803 609 L CB 0.722 42.732 42.059 -0.081 0.000 1.212 609 L HN -0.001 nan 8.230 nan 0.000 0.451 610 P HA -0.020 nan 4.420 nan 0.000 0.264 610 P C -0.396 176.908 177.300 0.007 0.000 1.193 610 P CA 0.047 62.769 63.100 -0.630 0.000 0.763 610 P CB 1.109 31.649 31.700 -1.933 0.000 0.810 611 S N 2.822 118.545 115.700 0.038 0.000 2.584 611 S HA 0.530 4.999 4.470 -0.000 0.000 0.270 611 S C -0.311 174.498 174.600 0.347 0.000 1.346 611 S CA -0.326 57.908 58.200 0.057 0.000 1.018 611 S CB -0.490 62.697 63.200 -0.023 0.000 0.899 611 S HN 0.402 nan 8.310 nan 0.000 0.542 612 F N 0.209 120.228 119.950 0.115 0.000 2.686 612 F HA 0.499 5.026 4.527 -0.000 0.000 0.311 612 F C -0.829 174.847 175.800 -0.207 0.000 1.128 612 F CA -1.380 56.568 58.000 -0.087 0.000 0.946 612 F CB 0.721 39.587 39.000 -0.224 0.000 1.336 612 F HN 0.404 nan 8.300 nan 0.000 0.457 613 D N 2.022 122.300 120.400 -0.203 0.000 2.336 613 D HA 0.149 4.789 4.640 -0.000 0.000 0.249 613 D C 0.575 176.810 176.300 -0.108 0.000 1.213 613 D CA 0.030 53.902 54.000 -0.212 0.000 0.870 613 D CB 1.363 42.014 40.800 -0.248 0.000 1.076 613 D HN 0.712 nan 8.370 nan 0.000 0.483 614 K N 2.926 123.263 120.400 -0.105 0.000 2.089 614 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 614 K C 1.926 178.520 176.600 -0.010 0.000 1.048 614 K CA 1.091 57.380 56.287 0.003 0.000 0.926 614 K CB 0.130 32.603 32.500 -0.044 0.000 0.714 614 K HN 0.527 nan 8.250 nan 0.000 0.448 615 L N 0.916 122.117 121.223 -0.036 0.000 2.156 615 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 615 L C 2.338 179.167 176.870 -0.068 0.000 1.095 615 L CA 0.827 55.655 54.840 -0.021 0.000 0.770 615 L CB -0.332 41.739 42.059 0.020 0.000 0.914 615 L HN 0.183 nan 8.230 nan 0.000 0.439 616 E N 0.158 120.262 120.200 -0.159 0.000 2.072 616 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 616 E C 2.130 178.619 176.600 -0.185 0.000 0.985 616 E CA 0.932 57.198 56.400 -0.224 0.000 0.801 616 E CB -0.323 29.090 29.700 -0.479 0.000 0.750 616 E HN 0.265 nan 8.360 nan 0.000 0.452 617 L N 1.168 122.261 121.223 -0.217 0.000 2.046 617 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 617 L C 2.288 179.115 176.870 -0.072 0.000 1.077 617 L CA 1.235 56.035 54.840 -0.068 0.000 0.747 617 L CB -0.705 41.301 42.059 -0.087 0.000 0.896 617 L HN 0.110 nan 8.230 nan 0.000 0.432 618 L N -0.236 120.917 121.223 -0.117 0.000 2.046 618 L HA -0.196 4.143 4.340 -0.000 0.000 0.208 618 L C 2.474 179.286 176.870 -0.096 0.000 1.077 618 L CA 2.161 56.872 54.840 -0.216 0.000 0.747 618 L CB -0.945 40.883 42.059 -0.384 0.000 0.896 618 L HN 0.482 nan 8.230 nan 0.000 0.432 619 E N -0.879 119.317 120.200 -0.005 0.000 2.110 619 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 619 E C 2.214 178.854 176.600 0.066 0.000 0.988 619 E CA 1.816 58.268 56.400 0.086 0.000 0.804 619 E CB -0.690 29.059 29.700 0.082 0.000 0.745 619 E HN 0.610 nan 8.360 nan 0.000 0.458 620 C N 0.073 119.401 119.300 0.048 0.000 2.429 620 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 620 C C 2.624 177.632 174.990 0.030 0.000 1.262 620 C CA 0.652 59.704 59.018 0.057 0.000 1.733 620 C CB -0.987 26.815 27.740 0.102 0.000 2.010 620 C HN 0.477 nan 8.230 nan 0.000 0.483 621 I N 0.226 120.795 120.570 -0.000 0.000 2.315 621 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 621 I C 2.909 179.043 176.117 0.029 0.000 1.117 621 I CA 1.224 62.515 61.300 -0.015 0.000 1.404 621 I CB -0.618 37.335 38.000 -0.078 0.000 1.071 621 I HN 0.344 nan 8.210 nan 0.000 0.419 622 R N 1.122 121.666 120.500 0.073 0.000 2.083 622 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 622 R C 2.460 178.812 176.300 0.087 0.000 1.137 622 R CA 1.475 57.662 56.100 0.144 0.000 0.951 622 R CB -0.106 30.349 30.300 0.260 0.000 0.851 622 R HN 0.252 nan 8.270 nan 0.000 0.434 623 R N 0.639 121.180 120.500 0.068 0.000 2.096 623 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 623 R C 2.323 178.643 176.300 0.033 0.000 1.127 623 R CA 0.998 57.125 56.100 0.045 0.000 0.968 623 R CB -0.897 29.428 30.300 0.041 0.000 0.861 623 R HN 0.284 nan 8.270 nan 0.000 0.440 624 L N 0.965 122.209 121.223 0.036 0.000 2.027 624 L HA -0.030 4.310 4.340 -0.000 0.000 0.206 624 L C 2.139 179.039 176.870 0.051 0.000 1.074 624 L CA 1.527 56.389 54.840 0.037 0.000 0.745 624 L CB -0.379 41.705 42.059 0.042 0.000 0.898 624 L HN 0.021 nan 8.230 nan 0.000 0.433 625 I N 0.051 120.653 120.570 0.055 0.000 2.454 625 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 625 I C 2.483 178.647 176.117 0.078 0.000 1.156 625 I CA 1.509 62.850 61.300 0.069 0.000 1.433 625 I CB -0.425 37.612 38.000 0.062 0.000 1.082 625 I HN 0.541 nan 8.210 nan 0.000 0.432 626 E N 1.484 121.720 120.200 0.060 0.000 2.028 626 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 626 E C 2.176 178.802 176.600 0.045 0.000 0.988 626 E CA 1.674 58.104 56.400 0.050 0.000 0.799 626 E CB -0.257 29.465 29.700 0.036 0.000 0.755 626 E HN 0.198 nan 8.360 nan 0.000 0.447 627 V N 1.648 121.571 119.914 0.014 0.000 2.392 627 V HA -0.214 3.906 4.120 -0.000 0.000 0.249 627 V C 1.152 177.284 176.094 0.062 0.000 1.059 627 V CA 2.182 64.459 62.300 -0.037 0.000 1.051 627 V CB -0.483 31.229 31.823 -0.185 0.000 0.658 627 V HN 0.336 nan 8.190 nan 0.000 0.455 628 D N -0.781 119.709 120.400 0.152 0.000 2.460 628 D HA 0.060 4.700 4.640 -0.000 0.000 0.229 628 D C 1.772 178.250 176.300 0.296 0.000 1.170 628 D CA 0.014 54.222 54.000 0.346 0.000 0.827 628 D CB 0.107 41.132 40.800 0.376 0.000 0.973 628 D HN 0.404 nan 8.370 nan 0.000 0.496 629 K N 0.808 121.307 120.400 0.166 0.000 2.144 629 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 629 K C 0.765 177.437 176.600 0.121 0.000 1.047 629 K CA 1.302 57.665 56.287 0.127 0.000 0.927 629 K CB 0.192 32.740 32.500 0.080 0.000 0.716 629 K HN 0.034 nan 8.250 nan 0.000 0.454 630 D N -0.857 119.592 120.400 0.081 0.000 2.348 630 D HA -0.129 4.511 4.640 -0.000 0.000 0.216 630 D C 1.227 177.491 176.300 -0.061 0.000 0.970 630 D CA 0.746 54.734 54.000 -0.020 0.000 0.889 630 D CB -0.096 40.641 40.800 -0.105 0.000 0.912 630 D HN 0.430 nan 8.370 nan 0.000 0.524 631 W N 1.046 122.373 121.300 0.045 0.000 2.584 631 W HA -0.008 4.652 4.660 -0.000 0.000 0.264 631 W C 0.730 177.268 176.519 0.030 0.000 1.264 631 W CA 0.026 57.392 57.345 0.035 0.000 1.306 631 W CB 0.080 29.563 29.460 0.039 0.000 1.110 631 W HN -0.307 nan 8.180 nan 0.000 0.606 632 V N 3.479 123.529 119.914 0.227 0.000 2.450 632 V HA 0.018 4.138 4.120 -0.000 0.000 0.281 632 V C -1.596 174.572 176.094 0.122 0.000 1.019 632 V CA -1.464 60.928 62.300 0.154 0.000 1.062 632 V CB -0.380 31.518 31.823 0.125 0.000 0.979 632 V HN -0.250 nan 8.190 nan 0.000 0.477 633 P HA 0.272 nan 4.420 nan 0.000 0.293 633 P C -0.150 177.223 177.300 0.123 0.000 1.298 633 P CA -0.162 62.999 63.100 0.102 0.000 0.757 633 P CB 0.520 32.282 31.700 0.103 0.000 1.262 634 D N -4.093 116.371 120.400 0.107 0.000 2.412 634 D HA 0.230 4.870 4.640 -0.000 0.000 0.326 634 D C 0.252 176.591 176.300 0.066 0.000 1.209 634 D CA -0.279 53.792 54.000 0.118 0.000 0.876 634 D CB -0.818 40.036 40.800 0.089 0.000 1.344 634 D HN 0.338 nan 8.370 nan 0.000 0.503 635 A N 0.937 123.788 122.820 0.052 0.000 2.429 635 A HA 0.572 4.891 4.320 -0.000 0.000 0.242 635 A C 0.950 178.527 177.584 -0.011 0.000 1.088 635 A CA 0.035 52.082 52.037 0.017 0.000 0.784 635 A CB -0.120 18.895 19.000 0.026 0.000 1.038 635 A HN 0.591 nan 8.150 nan 0.000 0.501 636 A N 0.050 122.840 122.820 -0.050 0.000 2.566 636 A HA 0.455 4.775 4.320 -0.000 0.000 0.245 636 A C 1.642 179.221 177.584 -0.009 0.000 1.056 636 A CA 0.855 52.834 52.037 -0.098 0.000 0.757 636 A CB -1.169 17.791 19.000 -0.067 0.000 0.979 636 A HN 2.774 nan 8.150 nan 0.000 0.508 637 G N 2.249 111.047 108.800 -0.005 0.000 2.168 637 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.257 637 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.257 637 G C 0.499 175.551 174.900 0.254 0.000 0.997 637 G CA 1.377 46.593 45.100 0.193 0.000 0.708 637 G HN 2.148 nan 8.290 nan 0.000 0.520 638 T N -2.234 112.469 114.554 0.249 0.000 2.948 638 T HA 0.897 5.247 4.350 -0.000 0.000 0.285 638 T C 0.171 175.022 174.700 0.252 0.000 1.019 638 T CA 0.573 62.797 62.100 0.207 0.000 1.013 638 T CB 2.514 71.468 68.868 0.143 0.000 1.117 638 T HN 1.795 nan 8.240 nan 0.000 0.533 639 S N 0.068 115.834 115.700 0.111 0.000 2.683 639 S HA 0.592 5.062 4.470 -0.000 0.000 0.269 639 S C -1.862 172.725 174.600 -0.020 0.000 1.165 639 S CA -1.103 57.066 58.200 -0.052 0.000 0.840 639 S CB 0.990 63.967 63.200 -0.372 0.000 1.169 639 S HN 0.998 nan 8.310 nan 0.000 0.490 640 L N 1.769 122.939 121.223 -0.088 0.000 2.298 640 L HA 0.639 4.979 4.340 -0.000 0.000 0.284 640 L C -1.337 175.538 176.870 0.009 0.000 1.013 640 L CA -0.509 54.335 54.840 0.006 0.000 0.824 640 L CB 1.096 43.166 42.059 0.018 0.000 1.221 640 L HN 0.805 nan 8.230 nan 0.000 0.418 641 Y N 4.790 125.076 120.300 -0.024 0.000 2.316 641 Y HA 0.553 5.103 4.550 -0.000 0.000 0.331 641 Y C -0.632 175.284 175.900 0.026 0.000 1.083 641 Y CA -0.247 57.868 58.100 0.024 0.000 1.206 641 Y CB 1.105 39.670 38.460 0.174 0.000 1.195 641 Y HN 0.377 nan 8.280 nan 0.000 0.497 642 V N 7.460 127.093 119.914 -0.469 0.000 2.417 642 V HA 0.457 4.577 4.120 -0.000 0.000 0.291 642 V C -0.647 175.147 176.094 -0.499 0.000 1.024 642 V CA -0.894 61.206 62.300 -0.333 0.000 0.861 642 V CB 1.348 33.027 31.823 -0.239 0.000 0.985 642 V HN 0.590 nan 8.190 nan 0.000 0.436 643 R N 6.724 127.091 120.500 -0.221 0.000 2.363 643 R HA 0.541 4.881 4.340 -0.000 0.000 0.297 643 R C -3.108 173.128 176.300 -0.106 0.000 1.208 643 R CA -2.079 53.953 56.100 -0.113 0.000 1.121 643 R CB 1.370 31.732 30.300 0.102 0.000 1.124 643 R HN 0.396 nan 8.270 nan 0.000 0.561 644 P HA 0.337 nan 4.420 nan 0.000 0.282 644 P C -1.159 175.995 177.300 -0.244 0.000 1.249 644 P CA -0.559 62.418 63.100 -0.205 0.000 0.806 644 P CB 1.637 33.233 31.700 -0.173 0.000 0.984 645 V N 3.008 122.648 119.914 -0.457 0.000 2.851 645 V HA 0.420 4.540 4.120 -0.000 0.000 0.307 645 V C -1.050 174.797 176.094 -0.411 0.000 1.129 645 V CA -0.574 61.422 62.300 -0.507 0.000 0.932 645 V CB 2.230 33.388 31.823 -1.109 0.000 1.024 645 V HN 0.321 nan 8.190 nan 0.000 0.426 646 L N 6.452 127.583 121.223 -0.154 0.000 2.381 646 L HA 0.821 5.161 4.340 -0.000 0.000 0.274 646 L C -0.700 176.191 176.870 0.036 0.000 0.988 646 L CA -0.159 54.664 54.840 -0.029 0.000 0.824 646 L CB 1.511 43.600 42.059 0.049 0.000 1.263 646 L HN 0.697 nan 8.230 nan 0.000 0.410 647 I N 1.104 121.728 120.570 0.090 0.000 2.785 647 I HA 0.897 5.067 4.170 -0.000 0.000 0.302 647 I C 0.402 176.577 176.117 0.097 0.000 1.069 647 I CA -0.897 60.468 61.300 0.108 0.000 1.045 647 I CB 2.063 40.154 38.000 0.153 0.000 1.236 647 I HN 0.667 nan 8.210 nan 0.000 0.429 648 G N 1.648 110.499 108.800 0.086 0.000 2.539 648 G HA2 0.274 4.234 3.960 -0.000 0.000 0.258 648 G HA3 0.274 4.234 3.960 -0.000 0.000 0.258 648 G C -0.218 174.739 174.900 0.094 0.000 1.202 648 G CA -0.202 44.949 45.100 0.084 0.000 0.851 648 G HN 0.800 nan 8.290 nan 0.000 0.556 649 N N -0.635 118.120 118.700 0.093 0.000 2.527 649 N HA 0.011 4.751 4.740 -0.000 0.000 0.279 649 N C -0.526 175.008 175.510 0.041 0.000 1.571 649 N CA -0.296 52.799 53.050 0.075 0.000 0.858 649 N CB 0.511 39.044 38.487 0.078 0.000 1.422 649 N HN 0.515 nan 8.380 nan 0.000 0.491 650 E N 1.436 121.658 120.200 0.036 0.000 2.289 650 E HA 0.188 4.538 4.350 -0.000 0.000 0.278 650 E C -2.195 174.360 176.600 -0.075 0.000 1.032 650 E CA -1.662 54.728 56.400 -0.017 0.000 0.854 650 E CB 1.288 30.992 29.700 0.007 0.000 1.046 650 E HN 0.230 nan 8.360 nan 0.000 0.409 651 P HA 0.046 nan 4.420 nan 0.000 0.226 651 P C -0.754 176.369 177.300 -0.295 0.000 1.783 651 P CA 0.061 62.883 63.100 -0.463 0.000 0.980 651 P CB 0.013 31.077 31.700 -1.059 0.000 1.967 652 S N 1.138 116.759 115.700 -0.131 0.000 2.548 652 S HA 0.374 4.844 4.470 -0.000 0.000 0.276 652 S C 0.648 175.228 174.600 -0.033 0.000 1.129 652 S CA -0.735 57.423 58.200 -0.070 0.000 0.931 652 S CB 1.087 64.263 63.200 -0.040 0.000 1.068 652 S HN 0.082 nan 8.310 nan 0.000 0.480 653 L N 3.192 124.406 121.223 -0.015 0.000 2.558 653 L HA 0.288 4.628 4.340 -0.000 0.000 0.225 653 L C 1.598 178.598 176.870 0.216 0.000 1.128 653 L CA 0.130 55.006 54.840 0.061 0.000 0.868 653 L CB -0.635 41.433 42.059 0.015 0.000 1.006 653 L HN 0.787 nan 8.230 nan 0.000 0.454 654 G N 0.425 109.284 108.800 0.098 0.000 2.441 654 G HA2 0.290 4.250 3.960 -0.000 0.000 0.243 654 G HA3 0.290 4.250 3.960 -0.000 0.000 0.243 654 G C -0.134 174.751 174.900 -0.025 0.000 1.281 654 G CA -0.334 44.781 45.100 0.025 0.000 0.854 654 G HN -0.086 nan 8.290 nan 0.000 0.560 655 V N 2.636 122.401 119.914 -0.248 0.000 2.397 655 V HA 0.449 4.569 4.120 -0.000 0.000 0.262 655 V C 0.524 176.525 176.094 -0.156 0.000 1.047 655 V CA 0.439 62.487 62.300 -0.421 0.000 1.003 655 V CB -0.657 30.842 31.823 -0.539 0.000 1.037 655 V HN 1.090 nan 8.190 nan 0.000 0.480 656 S N 2.979 118.644 115.700 -0.058 0.000 2.661 656 S HA 0.403 4.873 4.470 -0.000 0.000 0.268 656 S C -0.865 173.743 174.600 0.013 0.000 1.162 656 S CA -0.985 57.201 58.200 -0.024 0.000 0.817 656 S CB 1.520 64.710 63.200 -0.015 0.000 1.141 656 S HN 0.598 nan 8.310 nan 0.000 0.477 657 Q N 1.371 121.179 119.800 0.013 0.000 2.255 657 Q HA 0.333 4.673 4.340 -0.000 0.000 0.280 657 Q C -2.335 173.703 176.000 0.064 0.000 1.068 657 Q CA -1.197 54.624 55.803 0.030 0.000 0.911 657 Q CB -0.005 28.749 28.738 0.027 0.000 1.157 657 Q HN 0.404 nan 8.270 nan 0.000 0.380 658 P HA 0.066 nan 4.420 nan 0.000 0.272 658 P C -0.591 176.844 177.300 0.225 0.000 1.230 658 P CA -0.153 63.021 63.100 0.123 0.000 0.788 658 P CB 0.685 32.456 31.700 0.117 0.000 0.949 659 R N 0.807 121.415 120.500 0.179 0.000 2.472 659 R HA 0.253 4.592 4.340 -0.000 0.000 0.279 659 R C 0.485 176.787 176.300 0.004 0.000 0.953 659 R CA -0.013 56.153 56.100 0.110 0.000 1.088 659 R CB 0.696 30.979 30.300 -0.030 0.000 1.197 659 R HN 0.470 nan 8.270 nan 0.000 0.536 660 R N 0.259 120.888 120.500 0.215 0.000 2.604 660 R HA 0.605 4.945 4.340 -0.000 0.000 0.270 660 R C -2.000 174.477 176.300 0.296 0.000 1.052 660 R CA -0.347 55.855 56.100 0.171 0.000 0.902 660 R CB 2.162 32.471 30.300 0.015 0.000 1.233 660 R HN 0.087 nan 8.270 nan 0.000 0.455 661 A N 3.122 126.134 122.820 0.319 0.000 2.606 661 A HA 0.687 5.007 4.320 -0.000 0.000 0.293 661 A C -2.167 175.507 177.584 0.150 0.000 1.082 661 A CA -0.631 51.503 52.037 0.161 0.000 0.685 661 A CB 1.927 20.912 19.000 -0.025 0.000 1.284 661 A HN 0.528 nan 8.150 nan 0.000 0.408 662 L N 0.960 122.277 121.223 0.158 0.000 2.408 662 L HA 0.814 5.154 4.340 -0.000 0.000 0.268 662 L C -1.518 175.499 176.870 0.245 0.000 0.986 662 L CA -0.468 54.495 54.840 0.204 0.000 0.820 662 L CB 1.713 43.877 42.059 0.175 0.000 1.303 662 L HN 0.787 nan 8.230 nan 0.000 0.411 663 L N 5.605 126.973 121.223 0.241 0.000 2.341 663 L HA 0.769 5.109 4.340 -0.000 0.000 0.278 663 L C -1.403 175.534 176.870 0.112 0.000 1.005 663 L CA -0.560 54.334 54.840 0.090 0.000 0.818 663 L CB 1.313 43.352 42.059 -0.034 0.000 1.259 663 L HN 0.770 nan 8.230 nan 0.000 0.418 664 F N 3.153 123.047 119.950 -0.093 0.000 2.668 664 F HA 0.829 5.356 4.527 -0.000 0.000 0.309 664 F C -1.798 173.943 175.800 -0.099 0.000 1.117 664 F CA -1.032 56.902 58.000 -0.110 0.000 0.951 664 F CB 1.444 40.373 39.000 -0.118 0.000 1.323 664 F HN 0.040 nan 8.300 nan 0.000 0.451 665 V N 3.366 123.330 119.914 0.084 0.000 2.686 665 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 665 V C -0.274 175.881 176.094 0.101 0.000 1.065 665 V CA -0.708 61.596 62.300 0.007 0.000 0.894 665 V CB 1.687 33.483 31.823 -0.044 0.000 1.004 665 V HN 0.929 nan 8.190 nan 0.000 0.424 666 I N 2.422 123.066 120.570 0.123 0.000 2.892 666 I HA 0.807 4.977 4.170 -0.000 0.000 0.306 666 I C -1.301 174.923 176.117 0.177 0.000 1.078 666 I CA -1.105 60.318 61.300 0.206 0.000 1.032 666 I CB 2.386 40.575 38.000 0.315 0.000 1.229 666 I HN 0.402 nan 8.210 nan 0.000 0.435 667 L N 3.050 124.384 121.223 0.185 0.000 2.362 667 L HA 0.672 5.012 4.340 -0.000 0.000 0.271 667 L C -1.157 175.731 176.870 0.031 0.000 1.002 667 L CA -0.551 54.341 54.840 0.087 0.000 0.818 667 L CB 2.088 44.156 42.059 0.016 0.000 1.298 667 L HN 0.660 nan 8.230 nan 0.000 0.420 668 C N 2.249 121.561 119.300 0.022 0.000 2.396 668 C HA 0.536 4.995 4.460 -0.000 0.000 0.321 668 C C -2.487 172.491 174.990 -0.021 0.000 1.233 668 C CA -1.412 57.523 59.018 -0.138 0.000 1.440 668 C CB 2.065 29.671 27.740 -0.223 0.000 2.110 668 C HN 0.446 nan 8.230 nan 0.000 0.473 669 P HA 0.421 nan 4.420 nan 0.000 0.279 669 P C -0.895 176.436 177.300 0.052 0.000 1.239 669 P CA -0.098 63.049 63.100 0.078 0.000 0.789 669 P CB 0.772 32.577 31.700 0.176 0.000 0.933 670 V N 2.820 122.788 119.914 0.089 0.000 2.735 670 V HA 0.611 4.731 4.120 -0.000 0.000 0.310 670 V C 0.853 177.002 176.094 0.092 0.000 1.061 670 V CA -0.451 61.911 62.300 0.103 0.000 0.913 670 V CB 1.963 33.885 31.823 0.166 0.000 1.005 670 V HN 0.725 nan 8.190 nan 0.000 0.428 671 G N 2.101 110.946 108.800 0.075 0.000 2.611 671 G HA2 0.519 4.478 3.960 -0.000 0.000 0.273 671 G HA3 0.519 4.478 3.960 -0.000 0.000 0.273 671 G C 0.066 175.016 174.900 0.084 0.000 1.305 671 G CA 0.071 45.209 45.100 0.063 0.000 1.010 671 G HN 1.152 nan 8.290 nan 0.000 0.509 672 A N -0.947 121.922 122.820 0.081 0.000 2.354 672 A HA 0.392 4.712 4.320 -0.000 0.000 0.281 672 A C 0.781 178.411 177.584 0.077 0.000 1.174 672 A CA -0.403 51.706 52.037 0.120 0.000 0.828 672 A CB 0.092 19.167 19.000 0.125 0.000 1.099 672 A HN 0.769 nan 8.150 nan 0.000 0.516 673 Y N 3.381 123.640 120.300 -0.068 0.000 2.102 673 Y HA -0.215 4.335 4.550 -0.000 0.000 0.280 673 Y C 0.221 175.925 175.900 -0.326 0.000 1.178 673 Y CA 1.961 59.901 58.100 -0.268 0.000 1.146 673 Y CB -0.226 37.965 38.460 -0.449 0.000 0.968 673 Y HN 0.586 nan 8.280 nan 0.000 0.504 674 F N 1.835 121.862 119.950 0.128 0.000 2.411 674 F HA 0.325 4.852 4.527 -0.000 0.000 0.355 674 F C -1.918 173.885 175.800 0.006 0.000 1.117 674 F CA -2.720 55.306 58.000 0.044 0.000 1.139 674 F CB 0.324 39.384 39.000 0.099 0.000 1.120 674 F HN -0.119 nan 8.300 nan 0.000 0.493 675 P HA -0.016 nan 4.420 nan 0.000 0.257 675 P C 0.695 178.044 177.300 0.082 0.000 1.162 675 P CA 0.967 64.107 63.100 0.068 0.000 0.762 675 P CB 0.212 31.937 31.700 0.043 0.000 0.753 676 G N 3.448 112.284 108.800 0.061 0.000 2.233 676 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.270 676 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.270 676 G C 0.791 175.725 174.900 0.058 0.000 1.011 676 G CA 0.560 45.689 45.100 0.048 0.000 0.762 676 G HN 1.088 nan 8.290 nan 0.000 0.511 677 G N -1.839 107.022 108.800 0.101 0.000 2.256 677 G HA2 0.069 4.028 3.960 -0.000 0.000 0.272 677 G HA3 0.069 4.028 3.960 -0.000 0.000 0.272 677 G C 0.489 175.421 174.900 0.053 0.000 1.076 677 G CA 1.232 46.391 45.100 0.099 0.000 0.882 677 G HN 1.762 nan 8.290 nan 0.000 0.497 678 S N -2.079 113.659 115.700 0.063 0.000 2.496 678 S HA 0.873 5.342 4.470 -0.000 0.000 0.260 678 S C -0.014 174.456 174.600 -0.217 0.000 1.122 678 S CA 0.260 58.438 58.200 -0.037 0.000 1.019 678 S CB 1.654 64.853 63.200 -0.002 0.000 1.226 678 S HN 1.167 nan 8.310 nan 0.000 0.502 679 V N 1.252 120.936 119.914 -0.383 0.000 2.809 679 V HA 0.380 4.500 4.120 -0.000 0.000 0.290 679 V C -1.490 174.336 176.094 -0.446 0.000 1.305 679 V CA -0.711 60.993 62.300 -0.994 0.000 0.939 679 V CB 1.485 32.847 31.823 -0.769 0.000 1.081 679 V HN 0.927 nan 8.190 nan 0.000 0.439 680 T N 6.191 120.617 114.554 -0.215 0.000 2.861 680 T HA 0.632 4.982 4.350 -0.000 0.000 0.287 680 T C -2.827 171.997 174.700 0.207 0.000 1.003 680 T CA -1.428 60.720 62.100 0.080 0.000 0.977 680 T CB 2.514 71.494 68.868 0.186 0.000 0.996 680 T HN 0.505 nan 8.240 nan 0.000 0.448 681 P HA 0.429 nan 4.420 nan 0.000 0.276 681 P C -0.653 176.853 177.300 0.343 0.000 1.244 681 P CA -0.524 62.712 63.100 0.227 0.000 0.801 681 P CB 0.930 32.734 31.700 0.174 0.000 1.006 682 V N -1.453 118.693 119.914 0.386 0.000 2.919 682 V HA 0.755 4.875 4.120 -0.000 0.000 0.316 682 V C -0.044 176.143 176.094 0.156 0.000 1.077 682 V CA -0.920 61.558 62.300 0.297 0.000 0.977 682 V CB 1.378 33.325 31.823 0.207 0.000 1.039 682 V HN 0.697 nan 8.190 nan 0.000 0.441 683 S N 3.158 118.890 115.700 0.052 0.000 2.549 683 S HA 0.875 5.345 4.470 -0.000 0.000 0.297 683 S C -0.704 173.868 174.600 -0.047 0.000 1.115 683 S CA -0.811 57.308 58.200 -0.136 0.000 1.059 683 S CB 1.326 64.454 63.200 -0.121 0.000 1.046 683 S HN 0.803 nan 8.310 nan 0.000 0.506 684 L N 1.819 123.001 121.223 -0.067 0.000 2.381 684 L HA 0.583 4.923 4.340 -0.000 0.000 0.268 684 L C -1.031 175.810 176.870 -0.049 0.000 0.997 684 L CA -1.105 53.705 54.840 -0.051 0.000 0.818 684 L CB 1.823 43.853 42.059 -0.048 0.000 1.310 684 L HN 0.605 nan 8.230 nan 0.000 0.416 685 L N 2.695 123.878 121.223 -0.067 0.000 2.275 685 L HA 0.732 5.072 4.340 -0.000 0.000 0.288 685 L C -0.147 176.696 176.870 -0.045 0.000 1.046 685 L CA 0.026 54.843 54.840 -0.039 0.000 0.805 685 L CB 1.265 43.294 42.059 -0.050 0.000 1.193 685 L HN 0.687 nan 8.230 nan 0.000 0.426 686 A N 4.294 127.133 122.820 0.032 0.000 2.536 686 A HA 0.520 4.840 4.320 -0.000 0.000 0.329 686 A C -1.081 176.580 177.584 0.129 0.000 1.321 686 A CA -0.537 51.534 52.037 0.058 0.000 0.804 686 A CB -0.000 19.038 19.000 0.063 0.000 1.126 686 A HN 0.649 nan 8.150 nan 0.000 0.480 687 D N 3.665 124.111 120.400 0.076 0.000 2.481 687 D HA 0.426 5.065 4.640 -0.000 0.000 0.246 687 D C -2.055 174.143 176.300 -0.170 0.000 1.109 687 D CA -1.813 52.155 54.000 -0.054 0.000 0.845 687 D CB 2.383 43.141 40.800 -0.069 0.000 1.160 687 D HN 0.152 nan 8.370 nan 0.000 0.534 688 P HA -0.040 nan 4.420 nan 0.000 0.223 688 P C 1.011 178.192 177.300 -0.198 0.000 1.144 688 P CA 0.590 63.554 63.100 -0.225 0.000 0.783 688 P CB 0.218 31.684 31.700 -0.390 0.000 0.771 689 A N -1.025 121.532 122.820 -0.440 0.000 2.024 689 A HA -0.115 4.204 4.320 -0.000 0.000 0.220 689 A C 0.866 178.243 177.584 -0.345 0.000 1.164 689 A CA 0.846 52.586 52.037 -0.495 0.000 0.643 689 A CB -1.387 17.123 19.000 -0.817 0.000 0.806 689 A HN 0.188 nan 8.150 nan 0.000 0.451 690 F N -0.229 119.781 119.950 0.101 0.000 2.411 690 F HA 0.579 5.105 4.527 -0.000 0.000 0.350 690 F C -0.025 176.021 175.800 0.409 0.000 1.114 690 F CA -0.492 57.640 58.000 0.218 0.000 1.135 690 F CB 0.964 39.985 39.000 0.035 0.000 1.120 690 F HN -0.092 nan 8.300 nan 0.000 0.495 691 I N 4.345 125.306 120.570 0.651 0.000 2.503 691 I HA 0.237 4.407 4.170 -0.000 0.000 0.282 691 I C 0.736 177.048 176.117 0.325 0.000 1.059 691 I CA -0.520 61.097 61.300 0.529 0.000 1.081 691 I CB 2.026 40.308 38.000 0.471 0.000 1.210 691 I HN 0.710 nan 8.210 nan 0.000 0.450 692 R N 4.416 124.953 120.500 0.062 0.000 2.148 692 R HA 0.220 4.560 4.340 -0.000 0.000 0.223 692 R C 0.441 176.601 176.300 -0.233 0.000 1.088 692 R CA 1.079 56.881 56.100 -0.497 0.000 0.985 692 R CB 0.389 29.945 30.300 -1.241 0.000 0.880 692 R HN 0.761 nan 8.270 nan 0.000 0.451 693 A N -1.237 121.569 122.820 -0.023 0.000 2.586 693 A HA 0.394 4.714 4.320 -0.000 0.000 0.291 693 A C -2.184 175.509 177.584 0.183 0.000 1.062 693 A CA -0.770 51.277 52.037 0.017 0.000 0.666 693 A CB 0.692 19.606 19.000 -0.143 0.000 1.281 693 A HN 0.266 nan 8.150 nan 0.000 0.421 694 W N 1.267 122.553 121.300 -0.024 0.000 2.950 694 W HA 0.555 5.215 4.660 0.000 0.000 0.340 694 W C -1.044 175.453 176.519 -0.037 0.000 1.139 694 W CA -0.513 56.883 57.345 0.085 0.000 1.188 694 W CB 1.868 31.416 29.460 0.147 0.000 1.426 694 W HN 0.650 nan 8.180 nan 0.000 0.531 695 V N 3.671 123.454 119.914 -0.218 0.000 2.673 695 V HA 0.241 4.361 4.120 -0.000 0.000 0.303 695 V C 1.133 177.302 176.094 0.124 0.000 1.046 695 V CA 2.529 64.770 62.300 -0.098 0.000 1.126 695 V CB 0.463 32.220 31.823 -0.109 0.000 0.934 695 V HN 0.998 nan 8.190 nan 0.000 0.487 696 G N 3.381 112.229 108.800 0.079 0.000 2.175 696 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.244 696 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.244 696 G C 0.536 175.515 174.900 0.132 0.000 0.982 696 G CA 0.274 45.444 45.100 0.117 0.000 0.641 696 G HN 1.287 nan 8.290 nan 0.000 0.527 697 G N -0.872 108.012 108.800 0.139 0.000 2.714 697 G HA2 0.624 4.584 3.960 -0.000 0.000 0.197 697 G HA3 0.624 4.584 3.960 -0.000 0.000 0.197 697 G C 1.018 175.999 174.900 0.134 0.000 1.449 697 G CA 1.237 46.418 45.100 0.134 0.000 1.065 697 G HN 1.368 nan 8.290 nan 0.000 0.575 698 V N -2.496 117.495 119.914 0.128 0.000 3.078 698 V HA 0.475 4.595 4.120 -0.000 0.000 0.344 698 V C 1.676 177.849 176.094 0.131 0.000 1.409 698 V CA 0.520 62.962 62.300 0.237 0.000 1.146 698 V CB 0.260 32.199 31.823 0.193 0.000 1.126 698 V HN 0.756 nan 8.190 nan 0.000 0.513 699 G N 2.552 111.343 108.800 -0.016 0.000 2.498 699 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.219 699 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.219 699 G C 0.974 175.769 174.900 -0.175 0.000 1.119 699 G CA 1.013 46.038 45.100 -0.125 0.000 0.766 699 G HN 0.880 nan 8.290 nan 0.000 0.552 700 N N -1.783 116.763 118.700 -0.256 0.000 2.313 700 N HA 0.225 4.964 4.740 -0.000 0.000 0.207 700 N C -0.694 174.460 175.510 -0.593 0.000 1.141 700 N CA -0.420 52.376 53.050 -0.424 0.000 0.830 700 N CB 0.054 38.247 38.487 -0.490 0.000 1.008 700 N HN 0.282 nan 8.380 nan 0.000 0.481 701 Y N 0.152 120.410 120.300 -0.070 0.000 2.536 701 Y HA 0.337 4.887 4.550 -0.000 0.000 0.347 701 Y C 0.008 175.876 175.900 -0.053 0.000 1.000 701 Y CA -1.341 56.724 58.100 -0.058 0.000 1.051 701 Y CB 1.684 40.123 38.460 -0.036 0.000 1.259 701 Y HN -0.175 nan 8.280 nan 0.000 0.468 702 K N 3.333 123.772 120.400 0.065 0.000 2.333 702 K HA 0.392 4.712 4.320 -0.000 0.000 0.241 702 K C -1.390 175.211 176.600 0.001 0.000 1.193 702 K CA 0.038 56.279 56.287 -0.077 0.000 1.142 702 K CB -0.468 31.798 32.500 -0.390 0.000 1.731 702 K HN 0.566 nan 8.250 nan 0.000 0.344 703 L N 0.917 122.270 121.223 0.217 0.000 2.309 703 L HA 0.299 4.639 4.340 -0.000 0.000 0.282 703 L C 1.697 178.855 176.870 0.480 0.000 1.036 703 L CA -0.677 54.325 54.840 0.271 0.000 0.806 703 L CB 1.593 43.758 42.059 0.176 0.000 1.220 703 L HN 0.543 nan 8.230 nan 0.000 0.429 704 G N 2.017 111.099 108.800 0.470 0.000 2.469 704 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 704 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 704 G C 1.388 176.507 174.900 0.366 0.000 1.136 704 G CA 0.914 46.283 45.100 0.448 0.000 0.759 704 G HN 0.920 nan 8.290 nan 0.000 0.562 705 G N 0.553 109.492 108.800 0.232 0.000 2.462 705 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 705 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 705 G C 1.599 176.553 174.900 0.089 0.000 1.121 705 G CA 1.024 46.209 45.100 0.142 0.000 0.758 705 G HN 0.596 nan 8.290 nan 0.000 0.559 706 N N -1.094 117.647 118.700 0.067 0.000 2.381 706 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 706 N C 1.553 176.834 175.510 -0.381 0.000 1.025 706 N CA 0.706 53.631 53.050 -0.208 0.000 0.888 706 N CB -0.088 38.157 38.487 -0.403 0.000 0.965 706 N HN 0.478 nan 8.380 nan 0.000 0.438 707 Y N -0.097 120.242 120.300 0.065 0.000 2.396 707 Y HA 0.217 4.766 4.550 -0.000 0.000 0.292 707 Y C 2.588 178.521 175.900 0.054 0.000 1.128 707 Y CA 0.395 58.535 58.100 0.067 0.000 1.194 707 Y CB -0.678 37.855 38.460 0.121 0.000 1.124 707 Y HN -0.042 nan 8.280 nan 0.000 0.543 708 G N 1.424 110.342 108.800 0.197 0.000 2.513 708 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 708 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 708 G C -0.692 174.265 174.900 0.094 0.000 1.160 708 G CA 1.090 46.264 45.100 0.123 0.000 0.767 708 G HN 0.304 nan 8.290 nan 0.000 0.571 709 P HA 0.016 nan 4.420 nan 0.000 0.230 709 P C 1.972 179.337 177.300 0.107 0.000 1.158 709 P CA 1.640 64.784 63.100 0.073 0.000 0.769 709 P CB -0.065 31.665 31.700 0.049 0.000 0.807 710 T N -4.614 110.009 114.554 0.116 0.000 3.067 710 T HA -0.009 4.341 4.350 -0.000 0.000 0.261 710 T C 1.694 176.496 174.700 0.171 0.000 1.110 710 T CA 0.345 62.580 62.100 0.224 0.000 1.113 710 T CB -1.187 67.835 68.868 0.257 0.000 0.917 710 T HN -0.143 nan 8.240 nan 0.000 0.499 711 V N 1.594 121.582 119.914 0.122 0.000 2.287 711 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 711 V C 2.556 178.677 176.094 0.046 0.000 1.053 711 V CA 1.826 64.178 62.300 0.086 0.000 1.027 711 V CB -0.935 30.932 31.823 0.072 0.000 0.646 711 V HN 0.450 nan 8.190 nan 0.000 0.447 712 L N -0.142 121.103 121.223 0.037 0.000 2.093 712 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 712 L C 2.278 179.103 176.870 -0.075 0.000 1.085 712 L CA 1.710 56.551 54.840 0.001 0.000 0.755 712 L CB -0.370 41.704 42.059 0.025 0.000 0.904 712 L HN 0.138 nan 8.230 nan 0.000 0.435 713 V N -0.614 119.232 119.914 -0.114 0.000 2.427 713 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 713 V C 2.517 178.419 176.094 -0.321 0.000 1.051 713 V CA 1.589 63.652 62.300 -0.394 0.000 1.048 713 V CB -0.620 30.946 31.823 -0.429 0.000 0.666 713 V HN 0.553 nan 8.190 nan 0.000 0.456 714 Q N 0.456 120.183 119.800 -0.122 0.000 2.119 714 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 714 Q C 2.171 178.128 176.000 -0.072 0.000 0.972 714 Q CA 1.760 57.518 55.803 -0.076 0.000 0.847 714 Q CB -0.396 28.357 28.738 0.026 0.000 0.903 714 Q HN 0.675 nan 8.270 nan 0.000 0.433 715 Q N -0.299 119.468 119.800 -0.055 0.000 2.084 715 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 715 Q C 1.916 177.885 176.000 -0.052 0.000 0.978 715 Q CA 1.552 57.334 55.803 -0.036 0.000 0.844 715 Q CB -0.097 28.631 28.738 -0.017 0.000 0.898 715 Q HN 0.422 nan 8.270 nan 0.000 0.426 716 E N 0.875 121.017 120.200 -0.097 0.000 2.051 716 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 716 E C 1.815 178.374 176.600 -0.069 0.000 0.991 716 E CA 1.433 57.786 56.400 -0.079 0.000 0.799 716 E CB -0.290 29.333 29.700 -0.129 0.000 0.748 716 E HN 0.320 nan 8.360 nan 0.000 0.449 717 A N 0.405 123.151 122.820 -0.124 0.000 1.903 717 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 717 A C 2.105 179.667 177.584 -0.038 0.000 1.191 717 A CA 1.789 53.773 52.037 -0.088 0.000 0.638 717 A CB -0.835 18.090 19.000 -0.124 0.000 0.823 717 A HN 0.347 nan 8.150 nan 0.000 0.451 718 L N 0.149 121.354 121.223 -0.031 0.000 2.017 718 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 718 L C 2.448 179.318 176.870 -0.000 0.000 1.073 718 L CA 2.389 57.224 54.840 -0.008 0.000 0.745 718 L CB -0.866 41.190 42.059 -0.004 0.000 0.894 718 L HN 0.516 nan 8.230 nan 0.000 0.432 719 K N -0.747 119.651 120.400 -0.003 0.000 2.209 719 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 719 K C 1.656 178.263 176.600 0.012 0.000 1.048 719 K CA 0.876 57.168 56.287 0.007 0.000 0.940 719 K CB -0.270 32.236 32.500 0.010 0.000 0.729 719 K HN 0.255 nan 8.250 nan 0.000 0.451 720 R N 0.476 120.982 120.500 0.011 0.000 2.335 720 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 720 R C 0.451 176.762 176.300 0.017 0.000 0.940 720 R CA 0.493 56.604 56.100 0.018 0.000 1.086 720 R CB 0.304 30.619 30.300 0.025 0.000 1.073 720 R HN 0.484 nan 8.270 nan 0.000 0.504 721 G N 0.960 109.770 108.800 0.016 0.000 2.176 721 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.252 721 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.252 721 G C 0.089 175.003 174.900 0.024 0.000 1.024 721 G CA 0.063 45.177 45.100 0.023 0.000 0.755 721 G HN 0.368 nan 8.290 nan 0.000 0.507 722 C N -1.024 118.283 119.300 0.011 0.000 2.595 722 C HA 0.665 5.124 4.460 -0.000 0.000 0.338 722 C C 1.534 176.530 174.990 0.010 0.000 1.219 722 C CA -0.379 58.642 59.018 0.005 0.000 1.811 722 C CB 1.865 29.596 27.740 -0.016 0.000 2.313 722 C HN 0.570 nan 8.230 nan 0.000 0.499 723 E N -0.430 119.783 120.200 0.022 0.000 2.307 723 E HA 0.061 4.410 4.350 -0.000 0.000 0.195 723 E C 0.154 176.770 176.600 0.026 0.000 0.975 723 E CA 0.605 57.026 56.400 0.036 0.000 0.878 723 E CB 0.366 30.108 29.700 0.071 0.000 0.845 723 E HN 0.628 nan 8.360 nan 0.000 0.488 724 Q N -0.057 119.748 119.800 0.008 0.000 2.626 724 Q HA 0.466 4.806 4.340 -0.000 0.000 0.300 724 Q C -1.219 174.732 176.000 -0.082 0.000 0.988 724 Q CA -0.804 54.997 55.803 -0.004 0.000 0.761 724 Q CB 2.741 31.507 28.738 0.046 0.000 1.494 724 Q HN -0.113 nan 8.270 nan 0.000 0.439 725 V N 1.734 121.562 119.914 -0.144 0.000 2.435 725 V HA 0.325 4.445 4.120 -0.000 0.000 0.290 725 V C -0.799 175.080 176.094 -0.359 0.000 1.030 725 V CA -0.702 61.366 62.300 -0.386 0.000 0.881 725 V CB 1.360 32.696 31.823 -0.812 0.000 0.983 725 V HN 0.514 nan 8.190 nan 0.000 0.445 726 L N 5.692 126.738 121.223 -0.295 0.000 2.262 726 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 726 L C -0.899 175.861 176.870 -0.184 0.000 1.035 726 L CA -0.284 54.472 54.840 -0.139 0.000 0.820 726 L CB 0.543 42.557 42.059 -0.074 0.000 1.204 726 L HN 0.637 nan 8.230 nan 0.000 0.424 727 W N 6.447 127.773 121.300 0.043 0.000 2.345 727 W HA 0.458 5.118 4.660 -0.001 0.000 0.308 727 W C -0.344 176.214 176.519 0.065 0.000 1.273 727 W CA -0.260 57.128 57.345 0.072 0.000 1.243 727 W CB 0.477 29.966 29.460 0.049 0.000 1.260 727 W HN 0.362 nan 8.180 nan 0.000 0.509 728 L N 3.626 125.010 121.223 0.268 0.000 2.352 728 L HA 0.551 4.891 4.340 -0.000 0.000 0.269 728 L C -0.779 176.264 176.870 0.288 0.000 1.034 728 L CA -1.410 53.547 54.840 0.196 0.000 0.806 728 L CB 1.022 43.120 42.059 0.065 0.000 1.244 728 L HN 0.317 nan 8.230 nan 0.000 0.447 729 Y N 0.398 120.745 120.300 0.079 0.000 2.504 729 Y HA 0.638 5.188 4.550 -0.000 0.000 0.344 729 Y C 0.159 176.064 175.900 0.008 0.000 1.023 729 Y CA -0.027 58.084 58.100 0.018 0.000 1.020 729 Y CB 2.017 40.439 38.460 -0.064 0.000 1.282 729 Y HN 0.758 nan 8.280 nan 0.000 0.454 730 G N 5.118 113.484 108.800 -0.725 0.000 2.781 730 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.683 730 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.683 730 G C -2.486 172.350 174.900 -0.106 0.000 1.390 730 G CA -0.566 44.235 45.100 -0.498 0.000 0.850 730 G HN 0.524 nan 8.290 nan 0.000 0.557 731 P HA 0.080 nan 4.420 nan 0.000 0.223 731 P C 1.071 178.264 177.300 -0.179 0.000 1.151 731 P CA 1.255 64.307 63.100 -0.080 0.000 0.787 731 P CB 0.212 31.868 31.700 -0.074 0.000 0.788 732 D N -1.394 118.943 120.400 -0.105 0.000 2.347 732 D HA -0.063 4.576 4.640 -0.000 0.000 0.213 732 D C -0.125 176.180 176.300 0.009 0.000 0.985 732 D CA 0.325 54.277 54.000 -0.080 0.000 0.879 732 D CB -0.501 40.285 40.800 -0.023 0.000 0.919 732 D HN 0.313 nan 8.370 nan 0.000 0.526 733 H N 0.301 119.379 119.070 0.013 0.000 2.680 733 H HA -0.170 4.386 4.556 -0.000 0.000 0.328 733 H C -0.223 175.118 175.328 0.022 0.000 1.139 733 H CA -0.204 55.869 56.048 0.041 0.000 1.124 733 H CB -1.561 28.254 29.762 0.090 0.000 1.584 733 H HN 0.314 nan 8.280 nan 0.000 0.410 734 Q N 1.001 120.893 119.800 0.153 0.000 2.327 734 Q HA 0.309 4.649 4.340 -0.000 0.000 0.254 734 Q C -0.036 176.012 176.000 0.079 0.000 0.952 734 Q CA -0.659 55.203 55.803 0.098 0.000 0.884 734 Q CB 1.005 29.809 28.738 0.110 0.000 1.224 734 Q HN 0.197 nan 8.270 nan 0.000 0.422 735 L N 1.969 123.202 121.223 0.016 0.000 2.331 735 L HA 0.131 4.470 4.340 -0.000 0.000 0.278 735 L C 1.231 178.095 176.870 -0.010 0.000 1.106 735 L CA 0.529 55.366 54.840 -0.005 0.000 0.824 735 L CB 1.023 43.041 42.059 -0.068 0.000 1.142 735 L HN 0.900 nan 8.230 nan 0.000 0.443 736 T N -0.742 113.832 114.554 0.033 0.000 3.234 736 T HA 0.305 4.655 4.350 -0.000 0.000 0.235 736 T C 0.226 174.911 174.700 -0.025 0.000 0.971 736 T CA 0.050 62.143 62.100 -0.012 0.000 1.292 736 T CB 0.173 69.045 68.868 0.007 0.000 0.994 736 T HN 0.577 nan 8.240 nan 0.000 0.412 737 E N -0.174 120.069 120.200 0.071 0.000 2.430 737 E HA 0.601 4.951 4.350 -0.000 0.000 0.279 737 E C -1.932 174.797 176.600 0.216 0.000 1.003 737 E CA -1.265 55.179 56.400 0.073 0.000 0.801 737 E CB 2.291 31.998 29.700 0.013 0.000 1.313 737 E HN 0.135 nan 8.360 nan 0.000 0.459 738 V N 1.650 121.668 119.914 0.173 0.000 2.304 738 V HA 0.556 4.675 4.120 -0.000 0.000 0.278 738 V C 0.592 176.820 176.094 0.224 0.000 1.018 738 V CA 1.085 63.496 62.300 0.185 0.000 0.814 738 V CB -0.190 31.682 31.823 0.082 0.000 1.021 738 V HN 1.124 nan 8.190 nan 0.000 0.440 739 G N 5.674 114.697 108.800 0.371 0.000 2.687 739 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.303 739 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.303 739 G C 0.651 175.737 174.900 0.309 0.000 1.209 739 G CA 0.805 46.120 45.100 0.357 0.000 0.968 739 G HN 1.928 nan 8.290 nan 0.000 0.549 740 T N -1.790 112.891 114.554 0.213 0.000 3.393 740 T HA 0.751 5.101 4.350 -0.000 0.000 0.255 740 T C 0.045 174.813 174.700 0.113 0.000 1.008 740 T CA 0.343 62.559 62.100 0.194 0.000 1.053 740 T CB -0.116 68.863 68.868 0.185 0.000 1.120 740 T HN 0.674 nan 8.240 nan 0.000 0.538 741 M N 1.122 120.786 119.600 0.106 0.000 2.520 741 M HA 0.421 4.901 4.480 -0.000 0.000 0.280 741 M C -1.069 175.272 176.300 0.068 0.000 1.232 741 M CA -0.831 54.515 55.300 0.075 0.000 0.892 741 M CB 2.289 34.933 32.600 0.072 0.000 1.728 741 M HN 0.001 nan 8.290 nan 0.000 0.475 742 N N 1.315 120.053 118.700 0.062 0.000 2.445 742 N HA 0.556 5.296 4.740 -0.000 0.000 0.264 742 N C -1.331 174.192 175.510 0.021 0.000 1.227 742 N CA -0.212 52.840 53.050 0.003 0.000 0.963 742 N CB 1.752 40.228 38.487 -0.019 0.000 1.188 742 N HN 0.603 nan 8.380 nan 0.000 0.491 743 I N 1.027 121.519 120.570 -0.130 0.000 2.474 743 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 743 I C -1.343 174.530 176.117 -0.407 0.000 1.005 743 I CA -0.642 60.566 61.300 -0.154 0.000 1.113 743 I CB 0.751 38.669 38.000 -0.136 0.000 1.289 743 I HN 0.263 nan 8.210 nan 0.000 0.436 744 F N 5.634 125.247 119.950 -0.561 0.000 2.546 744 F HA 0.609 5.136 4.527 -0.000 0.000 0.320 744 F C -0.449 174.921 175.800 -0.716 0.000 1.076 744 F CA -0.646 56.918 58.000 -0.727 0.000 0.928 744 F CB 2.163 40.410 39.000 -1.255 0.000 1.189 744 F HN -0.014 nan 8.300 nan 0.000 0.465 745 V N 2.747 122.438 119.914 -0.371 0.000 2.531 745 V HA 0.304 4.424 4.120 -0.000 0.000 0.301 745 V C -1.591 174.349 176.094 -0.256 0.000 1.034 745 V CA -0.970 61.069 62.300 -0.436 0.000 0.865 745 V CB 1.848 33.162 31.823 -0.848 0.000 0.995 745 V HN 0.561 nan 8.190 nan 0.000 0.424 746 Y N 6.936 127.131 120.300 -0.175 0.000 2.334 746 Y HA 0.785 5.335 4.550 -0.000 0.000 0.336 746 Y C -0.958 174.991 175.900 0.080 0.000 0.960 746 Y CA -1.355 56.734 58.100 -0.019 0.000 1.164 746 Y CB 1.237 39.760 38.460 0.105 0.000 1.155 746 Y HN 0.785 nan 8.280 nan 0.000 0.478 747 W N 2.470 123.692 121.300 -0.129 0.000 2.895 747 W HA 0.576 5.236 4.660 -0.000 0.000 0.377 747 W C -1.962 174.465 176.519 -0.153 0.000 1.191 747 W CA -1.622 55.628 57.345 -0.159 0.000 1.179 747 W CB 0.217 29.662 29.460 -0.026 0.000 1.469 747 W HN 0.301 nan 8.180 nan 0.000 0.577 748 T N 2.553 117.147 114.554 0.067 0.000 2.738 748 T HA 0.205 4.555 4.350 -0.000 0.000 0.298 748 T C -0.243 174.298 174.700 -0.265 0.000 0.962 748 T CA 0.153 62.215 62.100 -0.063 0.000 0.972 748 T CB -0.258 68.564 68.868 -0.077 0.000 0.928 748 T HN 0.467 nan 8.240 nan 0.000 0.474 749 H N 2.086 120.927 119.070 -0.381 0.000 2.730 749 H HA 0.111 4.667 4.556 -0.000 0.000 0.376 749 H C 1.415 176.499 175.328 -0.407 0.000 1.299 749 H CA -0.091 55.590 56.048 -0.612 0.000 1.447 749 H CB 0.656 30.264 29.762 -0.257 0.000 1.493 749 H HN 0.699 nan 8.280 nan 0.000 0.619 750 E N -0.190 119.508 120.200 -0.838 0.000 2.219 750 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 750 E C 0.728 177.066 176.600 -0.436 0.000 0.998 750 E CA 1.422 57.450 56.400 -0.620 0.000 0.818 750 E CB 0.071 29.380 29.700 -0.651 0.000 0.741 750 E HN 0.654 nan 8.360 nan 0.000 0.477 751 D N -1.146 118.988 120.400 -0.442 0.000 2.319 751 D HA 0.029 4.669 4.640 -0.000 0.000 0.230 751 D C 1.181 177.410 176.300 -0.119 0.000 1.094 751 D CA 0.673 54.546 54.000 -0.212 0.000 0.856 751 D CB 0.188 40.903 40.800 -0.142 0.000 0.915 751 D HN 0.211 nan 8.370 nan 0.000 0.517 752 G N -0.601 108.123 108.800 -0.127 0.000 2.176 752 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 752 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 752 G C 0.121 175.006 174.900 -0.024 0.000 0.979 752 G CA 0.229 45.287 45.100 -0.071 0.000 0.641 752 G HN 0.390 nan 8.290 nan 0.000 0.530 753 V N 1.819 121.736 119.914 0.006 0.000 2.432 753 V HA 0.595 4.715 4.120 -0.000 0.000 0.275 753 V C 0.738 176.895 176.094 0.105 0.000 1.043 753 V CA -0.544 61.799 62.300 0.072 0.000 0.925 753 V CB 1.546 33.436 31.823 0.112 0.000 0.985 753 V HN 0.534 nan 8.190 nan 0.000 0.466 754 L N 6.633 127.917 121.223 0.102 0.000 2.418 754 L HA 0.427 4.767 4.340 -0.000 0.000 0.274 754 L C 0.214 177.222 176.870 0.230 0.000 1.135 754 L CA 0.811 55.701 54.840 0.084 0.000 0.870 754 L CB 0.113 42.177 42.059 0.009 0.000 1.154 754 L HN 0.910 nan 8.230 nan 0.000 0.462 755 E N 4.171 124.552 120.200 0.301 0.000 2.429 755 E HA 0.519 4.869 4.350 -0.000 0.000 0.276 755 E C -1.704 175.196 176.600 0.500 0.000 0.953 755 E CA -1.152 55.517 56.400 0.449 0.000 0.787 755 E CB 1.641 31.585 29.700 0.407 0.000 1.307 755 E HN 0.482 nan 8.360 nan 0.000 0.458 756 L N 2.139 123.698 121.223 0.560 0.000 2.298 756 L HA 0.572 4.912 4.340 -0.000 0.000 0.284 756 L C -1.424 175.645 176.870 0.330 0.000 1.013 756 L CA -0.706 54.433 54.840 0.497 0.000 0.824 756 L CB 1.433 43.892 42.059 0.665 0.000 1.221 756 L HN 0.534 nan 8.230 nan 0.000 0.418 757 V N 4.838 124.821 119.914 0.116 0.000 2.864 757 V HA 0.840 4.960 4.120 -0.000 0.000 0.314 757 V C -0.638 175.326 176.094 -0.217 0.000 1.073 757 V CA 0.048 62.334 62.300 -0.024 0.000 0.956 757 V CB 2.416 34.200 31.823 -0.066 0.000 1.023 757 V HN 0.946 nan 8.190 nan 0.000 0.435 758 T N 5.542 119.911 114.554 -0.309 0.000 2.889 758 T HA 0.579 4.929 4.350 -0.000 0.000 0.315 758 T C -3.064 171.426 174.700 -0.349 0.000 1.291 758 T CA -1.292 60.470 62.100 -0.563 0.000 1.028 758 T CB 2.241 70.399 68.868 -1.183 0.000 1.235 758 T HN 0.548 nan 8.240 nan 0.000 0.491 759 P HA 0.226 nan 4.420 nan 0.000 0.267 759 P C -2.452 174.730 177.300 -0.197 0.000 1.200 759 P CA -0.795 62.178 63.100 -0.212 0.000 0.772 759 P CB 0.112 31.696 31.700 -0.193 0.000 0.855 760 P HA 0.140 nan 4.420 nan 0.000 0.276 760 P C -0.590 176.629 177.300 -0.135 0.000 1.252 760 P CA -0.197 62.829 63.100 -0.123 0.000 0.802 760 P CB 0.773 32.420 31.700 -0.087 0.000 1.035 761 L N 2.681 123.829 121.223 -0.125 0.000 2.448 761 L HA 0.121 4.461 4.340 -0.000 0.000 0.278 761 L C 1.598 178.390 176.870 -0.130 0.000 1.201 761 L CA -0.114 54.643 54.840 -0.137 0.000 1.036 761 L CB -0.882 41.101 42.059 -0.128 0.000 1.325 761 L HN 0.455 nan 8.230 nan 0.000 0.441 762 N N 1.590 120.203 118.700 -0.146 0.000 2.230 762 N HA 0.053 4.793 4.740 -0.000 0.000 0.202 762 N C 0.998 176.415 175.510 -0.155 0.000 1.119 762 N CA 0.629 53.598 53.050 -0.135 0.000 0.851 762 N CB 1.149 39.554 38.487 -0.137 0.000 0.990 762 N HN 0.633 nan 8.380 nan 0.000 0.497 763 G N -0.388 108.304 108.800 -0.181 0.000 2.218 763 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 763 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 763 G C 0.570 175.337 174.900 -0.221 0.000 0.994 763 G CA 0.214 45.202 45.100 -0.187 0.000 0.637 763 G HN 0.227 nan 8.290 nan 0.000 0.505 764 V N 1.392 121.142 119.914 -0.274 0.000 3.307 764 V HA 0.383 4.502 4.120 -0.000 0.000 0.253 764 V C 1.305 177.237 176.094 -0.269 0.000 1.149 764 V CA 1.417 63.521 62.300 -0.328 0.000 1.112 764 V CB -0.135 31.362 31.823 -0.543 0.000 0.777 764 V HN 0.703 nan 8.190 nan 0.000 0.464 765 I N -2.154 118.274 120.570 -0.237 0.000 2.648 765 I HA 0.637 4.806 4.170 -0.000 0.000 0.304 765 I C -0.584 175.417 176.117 -0.194 0.000 1.009 765 I CA -1.102 60.077 61.300 -0.202 0.000 1.114 765 I CB 1.599 39.492 38.000 -0.179 0.000 1.293 765 I HN -0.078 nan 8.210 nan 0.000 0.449 766 L N 5.575 126.700 121.223 -0.164 0.000 2.367 766 L HA 0.464 4.803 4.340 -0.000 0.000 0.275 766 L C -2.281 174.510 176.870 -0.131 0.000 1.129 766 L CA -1.409 53.343 54.840 -0.148 0.000 0.839 766 L CB 0.207 42.209 42.059 -0.094 0.000 1.133 766 L HN 0.462 nan 8.230 nan 0.000 0.453 767 P HA 0.196 nan 4.420 nan 0.000 0.260 767 P C -0.082 177.166 177.300 -0.086 0.000 1.651 767 P CA -0.259 62.770 63.100 -0.118 0.000 1.139 767 P CB 0.241 31.864 31.700 -0.128 0.000 1.756 768 G N 1.897 110.660 108.800 -0.062 0.000 2.432 768 G HA2 0.129 4.089 3.960 -0.000 0.000 0.239 768 G HA3 0.129 4.089 3.960 -0.000 0.000 0.239 768 G C 1.204 176.083 174.900 -0.035 0.000 1.291 768 G CA -0.489 44.593 45.100 -0.031 0.000 0.863 768 G HN 0.205 nan 8.290 nan 0.000 0.560 769 V N 2.677 122.570 119.914 -0.035 0.000 2.453 769 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 769 V C 2.897 178.970 176.094 -0.035 0.000 1.048 769 V CA 1.379 63.640 62.300 -0.064 0.000 1.049 769 V CB -0.427 31.364 31.823 -0.054 0.000 0.672 769 V HN 0.546 nan 8.190 nan 0.000 0.457 770 V N 0.361 120.291 119.914 0.027 0.000 2.358 770 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 770 V C 2.567 178.645 176.094 -0.028 0.000 1.047 770 V CA 2.280 64.583 62.300 0.005 0.000 1.035 770 V CB -0.846 30.962 31.823 -0.024 0.000 0.658 770 V HN 0.532 nan 8.190 nan 0.000 0.452 771 R N 0.263 120.803 120.500 0.067 0.000 2.096 771 R HA -0.302 4.038 4.340 -0.000 0.000 0.240 771 R C 2.392 178.781 176.300 0.149 0.000 1.139 771 R CA 2.453 58.697 56.100 0.239 0.000 0.952 771 R CB -0.349 30.048 30.300 0.161 0.000 0.854 771 R HN 0.481 nan 8.270 nan 0.000 0.436 772 Q N 0.415 120.224 119.800 0.016 0.000 2.124 772 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 772 Q C 1.962 177.927 176.000 -0.059 0.000 0.977 772 Q CA 2.405 58.193 55.803 -0.026 0.000 0.850 772 Q CB -0.149 28.540 28.738 -0.081 0.000 0.901 772 Q HN 0.351 nan 8.270 nan 0.000 0.429 773 S N -0.158 115.445 115.700 -0.162 0.000 2.402 773 S HA -0.039 4.430 4.470 -0.000 0.000 0.229 773 S C 1.725 176.280 174.600 -0.075 0.000 1.021 773 S CA 1.041 59.097 58.200 -0.240 0.000 0.974 773 S CB -0.190 62.775 63.200 -0.392 0.000 0.800 773 S HN 0.381 nan 8.310 nan 0.000 0.484 774 L N 0.434 121.520 121.223 -0.229 0.000 2.131 774 L HA -0.015 4.325 4.340 -0.000 0.000 0.206 774 L C 2.111 178.882 176.870 -0.164 0.000 1.087 774 L CA 0.468 54.992 54.840 -0.528 0.000 0.767 774 L CB -0.488 40.955 42.059 -1.028 0.000 0.917 774 L HN 0.269 nan 8.230 nan 0.000 0.441 775 L N 0.105 121.348 121.223 0.033 0.000 2.017 775 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 775 L C 2.253 179.145 176.870 0.037 0.000 1.073 775 L CA 1.767 56.675 54.840 0.113 0.000 0.745 775 L CB -1.031 41.103 42.059 0.125 0.000 0.894 775 L HN 0.225 nan 8.230 nan 0.000 0.432 776 D N -1.199 119.237 120.400 0.060 0.000 2.092 776 D HA -0.258 4.382 4.640 -0.000 0.000 0.193 776 D C 2.281 178.576 176.300 -0.008 0.000 0.994 776 D CA 1.373 55.433 54.000 0.101 0.000 0.828 776 D CB -0.158 40.830 40.800 0.314 0.000 0.963 776 D HN 0.263 nan 8.370 nan 0.000 0.450 777 M N 0.498 120.080 119.600 -0.030 0.000 2.080 777 M HA -0.184 4.295 4.480 -0.000 0.000 0.260 777 M C 2.040 177.799 176.300 -0.901 0.000 1.068 777 M CA 1.941 57.039 55.300 -0.336 0.000 1.109 777 M CB 0.030 32.527 32.600 -0.171 0.000 1.342 777 M HN 0.017 nan 8.290 nan 0.000 0.405 778 A N -0.529 121.906 122.820 -0.642 0.000 1.933 778 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 778 A C 1.904 179.247 177.584 -0.400 0.000 1.175 778 A CA 1.923 53.569 52.037 -0.652 0.000 0.628 778 A CB -0.774 18.177 19.000 -0.083 0.000 0.814 778 A HN 0.671 nan 8.150 nan 0.000 0.444 779 Q N -0.964 118.705 119.800 -0.218 0.000 2.046 779 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 779 Q C 2.196 178.133 176.000 -0.104 0.000 0.975 779 Q CA 2.191 57.925 55.803 -0.114 0.000 0.836 779 Q CB -0.361 28.352 28.738 -0.041 0.000 0.896 779 Q HN 0.636 nan 8.270 nan 0.000 0.428 780 T N -0.078 114.394 114.554 -0.135 0.000 2.665 780 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 780 T C 1.002 175.740 174.700 0.063 0.000 1.035 780 T CA 1.511 63.575 62.100 -0.060 0.000 1.151 780 T CB -0.362 68.458 68.868 -0.080 0.000 0.862 780 T HN 0.426 nan 8.240 nan 0.000 0.438 781 W N 0.742 122.000 121.300 -0.070 0.000 2.338 781 W HA 0.122 4.781 4.660 -0.000 0.000 0.304 781 W C 2.123 178.570 176.519 -0.119 0.000 1.212 781 W CA 0.907 58.191 57.345 -0.101 0.000 1.264 781 W CB -1.475 27.892 29.460 -0.155 0.000 1.142 781 W HN 0.505 nan 8.180 nan 0.000 0.512 782 G N 0.456 109.295 108.800 0.064 0.000 2.221 782 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.265 782 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.265 782 G C 0.741 175.645 174.900 0.006 0.000 1.041 782 G CA 0.641 45.744 45.100 0.004 0.000 0.807 782 G HN 0.432 nan 8.290 nan 0.000 0.502 783 E N -1.469 118.700 120.200 -0.051 0.000 2.415 783 E HA 0.382 4.732 4.350 -0.000 0.000 0.197 783 E C 0.661 177.394 176.600 0.222 0.000 1.007 783 E CA 0.667 57.110 56.400 0.071 0.000 0.890 783 E CB 0.324 30.112 29.700 0.147 0.000 0.891 783 E HN 0.841 nan 8.360 nan 0.000 0.496 784 F N -1.842 118.234 119.950 0.211 0.000 2.741 784 F HA 0.458 4.984 4.527 -0.000 0.000 0.313 784 F C -0.697 175.227 175.800 0.207 0.000 1.153 784 F CA -1.727 56.403 58.000 0.217 0.000 0.931 784 F CB 0.865 40.044 39.000 0.298 0.000 1.335 784 F HN -0.412 nan 8.300 nan 0.000 0.460 785 R N 1.309 122.089 120.500 0.466 0.000 2.537 785 R HA 0.595 4.935 4.340 -0.000 0.000 0.280 785 R C -1.654 174.896 176.300 0.416 0.000 1.058 785 R CA -0.216 56.083 56.100 0.330 0.000 1.057 785 R CB 0.712 31.180 30.300 0.280 0.000 0.973 785 R HN 0.655 nan 8.270 nan 0.000 0.438 786 V N 5.764 125.833 119.914 0.258 0.000 2.487 786 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 786 V C -0.731 175.466 176.094 0.171 0.000 1.028 786 V CA -0.610 61.842 62.300 0.253 0.000 0.860 786 V CB 1.573 33.495 31.823 0.165 0.000 0.991 786 V HN 0.611 nan 8.190 nan 0.000 0.427 787 V N 4.116 124.125 119.914 0.159 0.000 3.120 787 V HA 0.547 4.667 4.120 -0.000 0.000 0.303 787 V C -1.263 174.854 176.094 0.037 0.000 1.238 787 V CA -0.445 61.910 62.300 0.092 0.000 1.008 787 V CB 2.829 34.711 31.823 0.097 0.000 1.064 787 V HN 0.979 nan 8.190 nan 0.000 0.434 788 E N 4.820 125.021 120.200 0.002 0.000 2.113 788 E HA 0.664 5.014 4.350 -0.000 0.000 0.273 788 E C -0.585 175.990 176.600 -0.041 0.000 0.924 788 E CA -0.495 55.874 56.400 -0.052 0.000 0.764 788 E CB 1.719 31.383 29.700 -0.059 0.000 1.104 788 E HN 0.488 nan 8.360 nan 0.000 0.406 789 R N 1.854 122.318 120.500 -0.059 0.000 2.663 789 R HA 0.245 4.585 4.340 -0.000 0.000 0.267 789 R C -1.031 175.240 176.300 -0.047 0.000 1.038 789 R CA -0.559 55.522 56.100 -0.032 0.000 0.886 789 R CB 1.885 32.186 30.300 0.000 0.000 1.249 789 R HN 0.438 nan 8.270 nan 0.000 0.463 790 T N 3.543 118.083 114.554 -0.023 0.000 2.928 790 T HA 0.265 4.615 4.350 -0.000 0.000 0.305 790 T C 0.234 174.939 174.700 0.009 0.000 1.035 790 T CA 0.398 62.488 62.100 -0.017 0.000 1.145 790 T CB -0.008 68.864 68.868 0.006 0.000 0.963 790 T HN 0.251 nan 8.240 nan 0.000 0.545 791 I N 3.280 123.844 120.570 -0.010 0.000 2.436 791 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 791 I C 0.676 176.812 176.117 0.031 0.000 1.010 791 I CA -0.865 60.447 61.300 0.019 0.000 1.098 791 I CB 2.027 39.971 38.000 -0.093 0.000 1.266 791 I HN 0.636 nan 8.210 nan 0.000 0.434 792 T N 2.250 116.849 114.554 0.076 0.000 2.940 792 T HA 0.379 4.729 4.350 -0.000 0.000 0.288 792 T C 0.987 175.706 174.700 0.031 0.000 1.033 792 T CA -0.908 61.225 62.100 0.054 0.000 1.033 792 T CB 1.853 70.756 68.868 0.058 0.000 1.079 792 T HN 0.346 nan 8.240 nan 0.000 0.496 793 M N 0.722 120.312 119.600 -0.015 0.000 2.159 793 M HA -0.017 4.463 4.480 -0.000 0.000 0.263 793 M C 2.178 178.457 176.300 -0.035 0.000 1.063 793 M CA 1.653 56.871 55.300 -0.137 0.000 1.110 793 M CB -1.262 31.109 32.600 -0.381 0.000 1.374 793 M HN 0.890 nan 8.290 nan 0.000 0.411 794 K N 0.270 120.689 120.400 0.031 0.000 2.063 794 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 794 K C 1.855 178.496 176.600 0.069 0.000 1.048 794 K CA 1.513 57.834 56.287 0.055 0.000 0.928 794 K CB 0.005 32.531 32.500 0.045 0.000 0.713 794 K HN 0.430 nan 8.250 nan 0.000 0.442 795 Q N 0.554 120.413 119.800 0.098 0.000 2.119 795 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 795 Q C 2.219 178.352 176.000 0.222 0.000 0.972 795 Q CA 1.026 56.916 55.803 0.146 0.000 0.847 795 Q CB -0.022 28.859 28.738 0.238 0.000 0.903 795 Q HN 0.361 nan 8.270 nan 0.000 0.433 796 L N 0.550 121.908 121.223 0.224 0.000 2.046 796 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 796 L C 2.096 179.057 176.870 0.151 0.000 1.077 796 L CA 1.139 56.121 54.840 0.237 0.000 0.747 796 L CB -0.159 41.941 42.059 0.068 0.000 0.896 796 L HN 0.324 nan 8.230 nan 0.000 0.432 797 L N -0.505 120.770 121.223 0.088 0.000 2.017 797 L HA -0.264 4.075 4.340 -0.000 0.000 0.208 797 L C 2.822 179.737 176.870 0.076 0.000 1.073 797 L CA 1.505 56.393 54.840 0.079 0.000 0.745 797 L CB -0.622 41.486 42.059 0.082 0.000 0.894 797 L HN 0.314 nan 8.230 nan 0.000 0.432 798 R N 0.436 120.973 120.500 0.062 0.000 2.115 798 R HA -0.145 4.195 4.340 -0.000 0.000 0.230 798 R C 2.245 178.558 176.300 0.022 0.000 1.111 798 R CA 1.288 57.406 56.100 0.030 0.000 0.976 798 R CB -0.172 30.130 30.300 0.004 0.000 0.870 798 R HN 0.331 nan 8.270 nan 0.000 0.445 799 A N 1.212 124.061 122.820 0.049 0.000 1.898 799 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 799 A C 2.187 179.827 177.584 0.094 0.000 1.181 799 A CA 0.983 53.052 52.037 0.053 0.000 0.620 799 A CB -0.399 18.708 19.000 0.178 0.000 0.819 799 A HN 0.334 nan 8.150 nan 0.000 0.442 800 L N -0.505 120.787 121.223 0.115 0.000 2.093 800 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 800 L C 2.585 179.501 176.870 0.076 0.000 1.085 800 L CA 1.171 56.071 54.840 0.101 0.000 0.755 800 L CB -0.494 41.623 42.059 0.098 0.000 0.904 800 L HN 0.406 nan 8.230 nan 0.000 0.435 801 E N 0.471 120.707 120.200 0.061 0.000 2.072 801 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 801 E C 1.618 178.238 176.600 0.033 0.000 0.985 801 E CA 1.149 57.577 56.400 0.047 0.000 0.801 801 E CB -0.103 29.619 29.700 0.038 0.000 0.750 801 E HN 0.614 nan 8.360 nan 0.000 0.452 802 E N -0.097 120.115 120.200 0.021 0.000 2.494 802 E HA 0.085 4.435 4.350 -0.000 0.000 0.193 802 E C 0.770 177.376 176.600 0.011 0.000 1.074 802 E CA 0.259 56.661 56.400 0.004 0.000 0.867 802 E CB 0.159 29.846 29.700 -0.022 0.000 0.924 802 E HN 0.319 nan 8.360 nan 0.000 0.502 803 G N 2.189 111.009 108.800 0.033 0.000 2.198 803 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 803 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 803 G C 0.765 175.686 174.900 0.034 0.000 1.025 803 G CA 0.557 45.681 45.100 0.040 0.000 0.769 803 G HN 0.295 nan 8.290 nan 0.000 0.507 804 R N -1.163 119.359 120.500 0.038 0.000 2.280 804 R HA 0.261 4.601 4.340 -0.000 0.000 0.195 804 R C 1.072 177.446 176.300 0.123 0.000 0.935 804 R CA 0.412 56.531 56.100 0.032 0.000 1.033 804 R CB 0.543 30.817 30.300 -0.043 0.000 0.964 804 R HN 0.350 nan 8.270 nan 0.000 0.489 805 V N 1.689 121.706 119.914 0.171 0.000 2.488 805 V HA 0.119 4.239 4.120 -0.000 0.000 0.277 805 V C 1.008 177.172 176.094 0.117 0.000 1.046 805 V CA 0.090 62.519 62.300 0.215 0.000 0.986 805 V CB 1.393 33.335 31.823 0.198 0.000 0.989 805 V HN 0.240 nan 8.190 nan 0.000 0.475 806 R N 2.499 123.053 120.500 0.091 0.000 2.087 806 R HA 0.300 4.640 4.340 -0.000 0.000 0.213 806 R C 0.039 176.437 176.300 0.163 0.000 1.137 806 R CA 0.439 56.584 56.100 0.076 0.000 1.022 806 R CB 0.485 30.759 30.300 -0.045 0.000 0.920 806 R HN 0.723 nan 8.270 nan 0.000 0.451 807 E N -0.055 120.296 120.200 0.252 0.000 2.366 807 E HA 0.415 4.764 4.350 -0.000 0.000 0.278 807 E C -1.702 175.076 176.600 0.298 0.000 0.923 807 E CA -0.623 55.956 56.400 0.299 0.000 0.761 807 E CB 3.403 33.333 29.700 0.384 0.000 1.231 807 E HN -0.208 nan 8.360 nan 0.000 0.443 808 V N 2.708 122.787 119.914 0.275 0.000 2.760 808 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 808 V C -1.236 175.038 176.094 0.299 0.000 1.077 808 V CA -0.801 61.577 62.300 0.129 0.000 0.910 808 V CB 1.043 32.875 31.823 0.015 0.000 1.008 808 V HN 0.656 nan 8.190 nan 0.000 0.424 809 F N 1.326 121.339 119.950 0.105 0.000 2.693 809 F HA 0.931 5.458 4.527 -0.000 0.000 0.309 809 F C 0.074 175.962 175.800 0.146 0.000 1.129 809 F CA -0.915 57.153 58.000 0.113 0.000 0.948 809 F CB 1.276 40.333 39.000 0.096 0.000 1.315 809 F HN 0.656 nan 8.300 nan 0.000 0.447 810 G N 0.059 109.041 108.800 0.303 0.000 2.434 810 G HA2 0.590 4.550 3.960 -0.000 0.000 0.330 810 G HA3 0.590 4.550 3.960 -0.000 0.000 0.330 810 G C -1.388 173.673 174.900 0.267 0.000 1.155 810 G CA -0.587 44.639 45.100 0.211 0.000 0.917 810 G HN 1.163 nan 8.290 nan 0.000 0.493 811 S N -0.747 115.080 115.700 0.213 0.000 2.538 811 S HA 0.906 5.375 4.470 -0.000 0.000 0.288 811 S C -0.222 174.416 174.600 0.063 0.000 1.108 811 S CA -0.127 58.156 58.200 0.138 0.000 0.971 811 S CB 1.982 65.286 63.200 0.173 0.000 1.041 811 S HN 1.845 nan 8.310 nan 0.000 0.483 812 G N 0.582 109.375 108.800 -0.012 0.000 2.506 812 G HA2 0.463 4.423 3.960 -0.000 0.000 0.292 812 G HA3 0.463 4.423 3.960 -0.000 0.000 0.292 812 G C 0.088 174.950 174.900 -0.063 0.000 1.425 812 G CA -0.275 44.809 45.100 -0.027 0.000 0.788 812 G HN 0.531 nan 8.290 nan 0.000 0.490 813 T N 0.852 115.392 114.554 -0.024 0.000 2.821 813 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 813 T C 2.683 177.334 174.700 -0.082 0.000 1.046 813 T CA 2.454 64.557 62.100 0.005 0.000 1.139 813 T CB -0.255 68.681 68.868 0.113 0.000 0.871 813 T HN 0.840 nan 8.240 nan 0.000 0.454 814 A N -0.085 122.609 122.820 -0.211 0.000 1.855 814 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 814 A C 1.691 178.902 177.584 -0.620 0.000 1.191 814 A CA 0.910 52.705 52.037 -0.403 0.000 0.613 814 A CB -0.553 18.153 19.000 -0.490 0.000 0.829 814 A HN 0.571 nan 8.150 nan 0.000 0.442 815 C N 0.506 119.364 119.300 -0.736 0.000 2.653 815 C HA 0.478 4.937 4.460 -0.000 0.000 0.291 815 C C 1.368 176.167 174.990 -0.319 0.000 1.064 815 C CA -0.737 57.751 59.018 -0.883 0.000 1.469 815 C CB -0.722 26.158 27.740 -1.434 0.000 1.861 815 C HN 0.671 nan 8.230 nan 0.000 0.434 816 Q N 2.144 121.840 119.800 -0.173 0.000 2.062 816 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 816 Q C 0.296 176.262 176.000 -0.057 0.000 0.996 816 Q CA 1.478 57.220 55.803 -0.102 0.000 0.859 816 Q CB 0.033 28.709 28.738 -0.103 0.000 0.920 816 Q HN 0.696 nan 8.270 nan 0.000 0.415 817 V N 0.070 119.990 119.914 0.010 0.000 2.462 817 V HA 0.194 4.314 4.120 -0.000 0.000 0.288 817 V C -1.000 175.184 176.094 0.149 0.000 1.020 817 V CA -0.911 61.405 62.300 0.026 0.000 0.857 817 V CB 1.717 33.465 31.823 -0.125 0.000 1.013 817 V HN 0.222 nan 8.190 nan 0.000 0.431 818 C N 8.848 128.284 119.300 0.226 0.000 2.264 818 C HA 0.623 5.082 4.460 -0.000 0.000 0.322 818 C C -2.129 173.047 174.990 0.309 0.000 1.210 818 C CA -1.861 57.345 59.018 0.313 0.000 1.539 818 C CB 0.853 28.726 27.740 0.222 0.000 2.167 818 C HN 0.735 nan 8.230 nan 0.000 0.463 819 P HA 0.186 nan 4.420 nan 0.000 0.269 819 P C -0.862 176.587 177.300 0.248 0.000 1.215 819 P CA 0.276 63.515 63.100 0.231 0.000 0.780 819 P CB 0.860 32.636 31.700 0.127 0.000 0.898 820 V N 3.529 123.575 119.914 0.221 0.000 2.540 820 V HA 0.224 4.344 4.120 -0.000 0.000 0.302 820 V C 1.172 177.354 176.094 0.147 0.000 1.035 820 V CA -0.277 62.124 62.300 0.168 0.000 0.873 820 V CB 1.237 33.116 31.823 0.093 0.000 0.992 820 V HN 0.785 nan 8.190 nan 0.000 0.428 821 H N 3.657 122.743 119.070 0.026 0.000 2.986 821 H HA 0.415 4.971 4.556 -0.000 0.000 0.267 821 H C 0.408 175.695 175.328 -0.068 0.000 1.072 821 H CA -0.419 55.604 56.048 -0.042 0.000 1.202 821 H CB 0.981 30.756 29.762 0.023 0.000 1.535 821 H HN 0.537 nan 8.280 nan 0.000 0.522 822 R N 0.598 120.795 120.500 -0.505 0.000 2.594 822 R HA 0.557 4.897 4.340 -0.000 0.000 0.265 822 R C -2.025 174.156 176.300 -0.198 0.000 1.070 822 R CA -0.560 55.335 56.100 -0.341 0.000 0.909 822 R CB 2.034 32.072 30.300 -0.435 0.000 1.243 822 R HN 0.120 nan 8.270 nan 0.000 0.455 823 I N 4.587 125.104 120.570 -0.088 0.000 2.499 823 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 823 I C -1.113 175.015 176.117 0.017 0.000 1.048 823 I CA -1.115 60.161 61.300 -0.041 0.000 1.062 823 I CB 2.080 40.058 38.000 -0.036 0.000 1.238 823 I HN 0.433 nan 8.210 nan 0.000 0.426 824 L N 8.376 129.617 121.223 0.030 0.000 2.259 824 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 824 L C -1.496 175.454 176.870 0.133 0.000 1.051 824 L CA -0.101 54.778 54.840 0.066 0.000 0.824 824 L CB 0.351 42.431 42.059 0.036 0.000 1.206 824 L HN 0.504 nan 8.230 nan 0.000 0.429 825 Y N 5.427 125.722 120.300 -0.008 0.000 2.331 825 Y HA 0.364 4.914 4.550 -0.000 0.000 0.334 825 Y C 0.471 176.370 175.900 -0.001 0.000 0.960 825 Y CA -0.854 57.240 58.100 -0.010 0.000 1.130 825 Y CB 0.863 39.324 38.460 0.002 0.000 1.164 825 Y HN 0.625 nan 8.280 nan 0.000 0.458 826 K N 5.223 125.369 120.400 -0.423 0.000 3.071 826 K HA -0.281 4.038 4.320 -0.000 0.000 0.265 826 K C -0.214 176.280 176.600 -0.176 0.000 1.060 826 K CA 1.548 57.586 56.287 -0.415 0.000 0.767 826 K CB -1.212 30.900 32.500 -0.647 0.000 1.241 826 K HN 1.152 nan 8.250 nan 0.000 0.486 827 D N -1.618 118.729 120.400 -0.089 0.000 2.911 827 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 827 D C 0.182 176.479 176.300 -0.005 0.000 1.041 827 D CA 1.657 55.636 54.000 -0.036 0.000 1.013 827 D CB -0.287 40.487 40.800 -0.042 0.000 1.093 827 D HN 0.633 nan 8.370 nan 0.000 0.431 828 R N 1.347 121.852 120.500 0.009 0.000 2.343 828 R HA 0.290 4.630 4.340 -0.000 0.000 0.320 828 R C -0.532 175.814 176.300 0.077 0.000 0.956 828 R CA -0.488 55.639 56.100 0.044 0.000 0.836 828 R CB 0.680 31.009 30.300 0.050 0.000 1.151 828 R HN -0.183 nan 8.270 nan 0.000 0.450 829 N N 5.118 123.858 118.700 0.067 0.000 2.470 829 N HA 0.136 4.876 4.740 -0.000 0.000 0.268 829 N C -0.627 174.936 175.510 0.089 0.000 1.136 829 N CA 0.104 53.197 53.050 0.072 0.000 0.961 829 N CB 0.970 39.496 38.487 0.065 0.000 1.067 829 N HN 0.479 nan 8.380 nan 0.000 0.468 830 L N 2.450 123.723 121.223 0.084 0.000 2.282 830 L HA 0.272 4.612 4.340 -0.000 0.000 0.288 830 L C 0.343 177.262 176.870 0.083 0.000 1.033 830 L CA -0.903 53.990 54.840 0.089 0.000 0.807 830 L CB 0.856 42.955 42.059 0.067 0.000 1.209 830 L HN 0.480 nan 8.230 nan 0.000 0.423 831 H N 4.409 123.508 119.070 0.047 0.000 2.580 831 H HA 0.392 4.948 4.556 -0.000 0.000 0.322 831 H C -0.698 174.669 175.328 0.064 0.000 1.082 831 H CA -0.410 55.672 56.048 0.057 0.000 1.383 831 H CB 0.790 30.593 29.762 0.070 0.000 1.450 831 H HN 0.320 nan 8.280 nan 0.000 0.505 832 I N 8.570 128.798 120.570 -0.569 0.000 2.328 832 I HA 0.166 4.335 4.170 -0.000 0.000 0.287 832 I C -1.884 173.946 176.117 -0.478 0.000 1.012 832 I CA -2.683 58.412 61.300 -0.341 0.000 1.195 832 I CB 1.411 39.321 38.000 -0.149 0.000 1.350 832 I HN 0.684 nan 8.210 nan 0.000 0.464 833 P HA -0.025 nan 4.420 nan 0.000 0.269 833 P C 0.990 178.322 177.300 0.053 0.000 1.376 833 P CA 0.418 63.521 63.100 0.005 0.000 0.775 833 P CB -0.060 31.704 31.700 0.107 0.000 1.345 834 T N 0.425 115.000 114.554 0.035 0.000 2.607 834 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 834 T C 1.881 176.630 174.700 0.082 0.000 1.049 834 T CA 1.511 63.665 62.100 0.090 0.000 1.162 834 T CB -0.425 68.513 68.868 0.116 0.000 0.863 834 T HN 0.085 nan 8.240 nan 0.000 0.424 835 M N 1.777 121.423 119.600 0.077 0.000 2.279 835 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 835 M C 2.107 178.441 176.300 0.058 0.000 1.062 835 M CA 1.106 56.438 55.300 0.054 0.000 1.099 835 M CB -1.064 31.561 32.600 0.042 0.000 1.394 835 M HN 0.455 nan 8.290 nan 0.000 0.426 836 E N -0.909 119.343 120.200 0.087 0.000 2.511 836 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 836 E C 0.449 177.085 176.600 0.060 0.000 1.066 836 E CA 0.446 56.892 56.400 0.077 0.000 0.871 836 E CB -0.596 29.167 29.700 0.106 0.000 0.863 836 E HN 0.517 nan 8.360 nan 0.000 0.520 837 N N 0.296 119.033 118.700 0.061 0.000 2.273 837 N HA 0.128 4.868 4.740 -0.000 0.000 0.231 837 N C 0.659 176.195 175.510 0.043 0.000 1.134 837 N CA 0.674 53.759 53.050 0.057 0.000 0.856 837 N CB 1.560 40.096 38.487 0.081 0.000 1.068 837 N HN 0.415 nan 8.380 nan 0.000 0.510 838 G N 1.514 110.329 108.800 0.024 0.000 2.475 838 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.198 838 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.198 838 G C -2.435 172.455 174.900 -0.016 0.000 2.226 838 G CA -0.572 44.528 45.100 -0.000 0.000 1.626 838 G HN 0.226 nan 8.290 nan 0.000 0.534 839 P HA 0.319 nan 4.420 nan 0.000 0.280 839 P C 0.446 177.716 177.300 -0.050 0.000 1.300 839 P CA 0.259 63.351 63.100 -0.012 0.000 0.785 839 P CB 1.769 33.459 31.700 -0.017 0.000 0.874 840 E N 2.453 122.636 120.200 -0.028 0.000 2.031 840 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 840 E C 1.443 177.957 176.600 -0.142 0.000 0.994 840 E CA 0.920 57.282 56.400 -0.062 0.000 0.800 840 E CB -0.072 29.616 29.700 -0.020 0.000 0.752 840 E HN 0.262 nan 8.360 nan 0.000 0.447 841 L N 1.315 122.421 121.223 -0.195 0.000 1.994 841 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 841 L C 2.253 178.877 176.870 -0.409 0.000 1.071 841 L CA 1.582 56.170 54.840 -0.420 0.000 0.745 841 L CB -0.606 41.045 42.059 -0.680 0.000 0.892 841 L HN 0.256 nan 8.230 nan 0.000 0.431 842 I N -0.959 119.394 120.570 -0.362 0.000 2.185 842 I HA -0.384 3.786 4.170 -0.000 0.000 0.246 842 I C 2.438 178.465 176.117 -0.150 0.000 1.088 842 I CA 1.598 62.697 61.300 -0.335 0.000 1.347 842 I CB -0.405 37.392 38.000 -0.338 0.000 1.041 842 I HN 0.296 nan 8.210 nan 0.000 0.415 843 L N 0.113 121.257 121.223 -0.133 0.000 2.056 843 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 843 L C 2.767 179.607 176.870 -0.049 0.000 1.078 843 L CA 1.289 56.078 54.840 -0.086 0.000 0.749 843 L CB -0.509 41.498 42.059 -0.086 0.000 0.901 843 L HN 0.242 nan 8.230 nan 0.000 0.433 844 R N 0.087 120.535 120.500 -0.086 0.000 2.075 844 R HA -0.164 4.176 4.340 -0.000 0.000 0.232 844 R C 2.280 178.665 176.300 0.142 0.000 1.126 844 R CA 1.488 57.557 56.100 -0.051 0.000 0.963 844 R CB -0.493 29.683 30.300 -0.207 0.000 0.858 844 R HN 0.165 nan 8.270 nan 0.000 0.435 845 F N 1.092 121.082 119.950 0.067 0.000 2.095 845 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 845 F C 2.627 178.427 175.800 -0.000 0.000 1.104 845 F CA 1.336 59.370 58.000 0.057 0.000 1.232 845 F CB -0.101 38.831 39.000 -0.114 0.000 0.987 845 F HN 0.200 nan 8.300 nan 0.000 0.475 846 Q N 0.130 120.022 119.800 0.153 0.000 2.124 846 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 846 Q C 2.081 178.124 176.000 0.072 0.000 0.977 846 Q CA 1.633 57.477 55.803 0.070 0.000 0.850 846 Q CB -0.216 28.538 28.738 0.027 0.000 0.901 846 Q HN 0.364 nan 8.270 nan 0.000 0.429 847 K N 1.125 121.569 120.400 0.073 0.000 2.001 847 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 847 K C 1.965 178.621 176.600 0.092 0.000 1.048 847 K CA 1.429 57.754 56.287 0.062 0.000 0.932 847 K CB 0.018 32.539 32.500 0.035 0.000 0.715 847 K HN 0.110 nan 8.250 nan 0.000 0.437 848 E N 0.544 120.833 120.200 0.148 0.000 2.058 848 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 848 E C 2.050 178.725 176.600 0.125 0.000 0.997 848 E CA 1.407 57.914 56.400 0.179 0.000 0.801 848 E CB -0.054 29.840 29.700 0.325 0.000 0.746 848 E HN 0.316 nan 8.360 nan 0.000 0.450 849 L N 0.613 121.894 121.223 0.095 0.000 2.046 849 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 849 L C 2.763 179.579 176.870 -0.090 0.000 1.077 849 L CA 1.388 56.209 54.840 -0.031 0.000 0.747 849 L CB -0.448 41.533 42.059 -0.131 0.000 0.896 849 L HN 0.144 nan 8.230 nan 0.000 0.432 850 K N 0.626 121.032 120.400 0.010 0.000 2.026 850 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 850 K C 1.891 178.578 176.600 0.143 0.000 1.048 850 K CA 1.738 58.100 56.287 0.124 0.000 0.929 850 K CB -0.035 32.549 32.500 0.140 0.000 0.713 850 K HN 0.337 nan 8.250 nan 0.000 0.439 851 E N 0.353 120.611 120.200 0.096 0.000 2.118 851 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 851 E C 2.094 178.742 176.600 0.080 0.000 0.992 851 E CA 1.429 57.886 56.400 0.095 0.000 0.804 851 E CB -0.102 29.647 29.700 0.082 0.000 0.741 851 E HN 0.398 nan 8.360 nan 0.000 0.458 852 I N 0.846 121.443 120.570 0.044 0.000 2.235 852 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 852 I C 2.463 178.560 176.117 -0.032 0.000 1.085 852 I CA 1.102 62.429 61.300 0.044 0.000 1.378 852 I CB -0.170 37.857 38.000 0.045 0.000 1.076 852 I HN 0.037 nan 8.210 nan 0.000 0.415 853 Q N -0.125 119.522 119.800 -0.255 0.000 2.124 853 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 853 Q C 1.249 176.905 176.000 -0.574 0.000 0.977 853 Q CA 1.560 56.973 55.803 -0.650 0.000 0.850 853 Q CB -0.114 27.655 28.738 -1.615 0.000 0.901 853 Q HN 0.544 nan 8.270 nan 0.000 0.429 854 Y N -0.357 119.867 120.300 -0.127 0.000 2.496 854 Y HA 0.202 4.752 4.550 -0.000 0.000 0.313 854 Y C 1.313 177.241 175.900 0.047 0.000 1.184 854 Y CA 0.234 58.341 58.100 0.011 0.000 1.275 854 Y CB 0.192 38.668 38.460 0.026 0.000 1.103 854 Y HN 0.204 nan 8.280 nan 0.000 0.513 855 G N 1.294 110.165 108.800 0.118 0.000 2.187 855 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.261 855 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.261 855 G C 1.094 176.060 174.900 0.110 0.000 1.000 855 G CA 0.820 45.990 45.100 0.116 0.000 0.718 855 G HN 0.720 nan 8.290 nan 0.000 0.519 856 I N -1.635 119.003 120.570 0.114 0.000 2.928 856 I HA 0.312 4.481 4.170 -0.000 0.000 0.266 856 I C 0.944 177.107 176.117 0.075 0.000 1.234 856 I CA 0.974 62.328 61.300 0.089 0.000 1.483 856 I CB 0.099 38.149 38.000 0.084 0.000 1.097 856 I HN 0.402 nan 8.210 nan 0.000 0.455 857 R N 1.609 122.161 120.500 0.086 0.000 2.515 857 R HA 0.717 5.056 4.340 -0.000 0.000 0.291 857 R C -0.704 175.658 176.300 0.103 0.000 1.046 857 R CA -0.402 55.747 56.100 0.081 0.000 0.914 857 R CB 1.240 31.587 30.300 0.079 0.000 1.191 857 R HN 0.031 nan 8.270 nan 0.000 0.435 858 A N 3.083 125.951 122.820 0.081 0.000 2.555 858 A HA 0.175 4.495 4.320 -0.000 0.000 0.233 858 A C -0.521 177.135 177.584 0.120 0.000 1.060 858 A CA 0.618 52.707 52.037 0.087 0.000 0.759 858 A CB 0.119 19.144 19.000 0.042 0.000 0.995 858 A HN 0.845 nan 8.150 nan 0.000 0.506 859 H N 0.593 119.684 119.070 0.034 0.000 3.153 859 H HA 0.092 4.648 4.556 -0.000 0.000 0.323 859 H C 0.699 176.068 175.328 0.068 0.000 1.096 859 H CA 0.240 56.286 56.048 -0.004 0.000 1.385 859 H CB 1.089 30.840 29.762 -0.017 0.000 2.027 859 H HN 0.911 nan 8.280 nan 0.000 0.499 860 E N 2.194 122.430 120.200 0.060 0.000 2.333 860 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 860 E C 0.618 177.510 176.600 0.488 0.000 1.007 860 E CA 0.710 57.215 56.400 0.175 0.000 0.845 860 E CB 0.073 29.759 29.700 -0.024 0.000 0.766 860 E HN 0.413 nan 8.360 nan 0.000 0.507 861 W N 0.980 122.599 121.300 0.532 0.000 2.465 861 W HA 0.106 4.766 4.660 -0.000 0.000 0.268 861 W C 0.665 177.379 176.519 0.326 0.000 1.242 861 W CA 0.093 57.616 57.345 0.296 0.000 1.248 861 W CB -0.250 29.188 29.460 -0.038 0.000 1.118 861 W HN 0.112 nan 8.180 nan 0.000 0.587 862 M N -0.163 119.771 119.600 0.557 0.000 2.249 862 M HA 0.166 4.646 4.480 -0.000 0.000 0.351 862 M C -0.751 175.810 176.300 0.435 0.000 1.180 862 M CA -1.059 54.487 55.300 0.410 0.000 1.127 862 M CB 0.138 32.920 32.600 0.304 0.000 1.546 862 M HN -0.170 nan 8.290 nan 0.000 0.461 863 F N 4.863 124.874 119.950 0.102 0.000 2.427 863 F HA 0.551 5.078 4.527 -0.000 0.000 0.348 863 F C -2.345 173.479 175.800 0.039 0.000 1.125 863 F CA -2.344 55.671 58.000 0.025 0.000 0.989 863 F CB 1.466 40.255 39.000 -0.353 0.000 1.165 863 F HN 0.345 nan 8.300 nan 0.000 0.442 864 P HA 0.151 nan 4.420 nan 0.000 0.264 864 P C -0.506 176.612 177.300 -0.303 0.000 1.193 864 P CA 0.606 63.540 63.100 -0.277 0.000 0.763 864 P CB 0.640 32.204 31.700 -0.227 0.000 0.810 865 V N 0.000 119.864 119.914 -0.083 0.000 2.409 865 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 865 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 865 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 865 V HN 0.000 nan 8.190 nan 0.000 0.556