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 1qfy_1_B DATA FIRST_RESID 514 DATA SEQUENCE SKKQDENIVV NKFKPKEPYV GRCLLNTKIT GDDAPGETWH MVFSTEGEVP DATA SEQUENCE YREGQSIGIV PDGIDKNGKP HKLRLYSIAS SAIGDFGDSK TVSLCVKRLV DATA SEQUENCE YTNDAGEVVK GVCSNFLCDL KPGSEVKITG PVGKEMLMPK DPNATVIMLG DATA SEQUENCE TGTGIAPFRS FLWKMFFEKH EDYQFNGLAW LFLGVPTSSS LLYKEEFEKM DATA SEQUENCE KEKAPENFRL DFAVSREQVN DKGEKMYIQT RMAQYAEELW ELLKKDNTFV DATA SEQUENCE YMCGLKGMEK GIDDIMVSLA AKDGIDWIEY KRTLKKAEQW NVEVS 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 514 S HA 0.000 nan 4.470 nan 0.000 0.327 514 S C 0.000 174.644 174.600 0.073 0.000 1.055 514 S CA 0.000 58.234 58.200 0.057 0.000 1.107 514 S CB 0.000 63.228 63.200 0.046 0.000 0.593 515 K N 1.403 121.875 120.400 0.120 0.000 2.426 515 K HA 0.181 4.500 4.320 -0.002 0.000 0.193 515 K C 0.252 176.895 176.600 0.071 0.000 1.028 515 K CA 0.340 56.724 56.287 0.163 0.000 1.047 515 K CB 0.115 32.836 32.500 0.368 0.000 0.821 515 K HN 0.325 nan 8.250 nan 0.000 0.513 516 K N 1.304 121.739 120.400 0.057 0.000 2.118 516 K HA 0.186 4.505 4.320 -0.002 0.000 0.254 516 K C -0.242 176.330 176.600 -0.048 0.000 0.961 516 K CA -0.450 55.835 56.287 -0.004 0.000 0.876 516 K CB 1.249 33.786 32.500 0.062 0.000 1.077 516 K HN -0.007 nan 8.250 nan 0.000 0.440 517 Q N 2.302 122.032 119.800 -0.118 0.000 2.780 517 Q HA -0.040 4.299 4.340 -0.002 0.000 0.234 517 Q C -0.243 175.698 176.000 -0.097 0.000 1.355 517 Q CA 0.207 55.923 55.803 -0.145 0.000 0.919 517 Q CB -0.186 28.393 28.738 -0.265 0.000 1.645 517 Q HN 0.484 nan 8.270 nan 0.000 0.568 518 D N -0.807 119.560 120.400 -0.054 0.000 2.469 518 D HA -0.012 4.627 4.640 -0.002 0.000 0.215 518 D C -0.242 176.040 176.300 -0.029 0.000 1.154 518 D CA -0.192 53.790 54.000 -0.030 0.000 0.832 518 D CB 0.422 41.220 40.800 -0.002 0.000 1.008 518 D HN 0.069 nan 8.370 nan 0.000 0.506 519 E N 1.935 122.112 120.200 -0.039 0.000 2.406 519 E HA 0.054 4.403 4.350 -0.002 0.000 0.258 519 E C 0.253 176.833 176.600 -0.034 0.000 1.043 519 E CA 0.076 56.457 56.400 -0.032 0.000 0.929 519 E CB 0.098 29.778 29.700 -0.033 0.000 0.969 519 E HN 0.102 nan 8.360 nan 0.000 0.462 520 N N 0.886 119.572 118.700 -0.024 0.000 2.747 520 N HA -0.243 4.496 4.740 -0.002 0.000 0.249 520 N C 0.038 175.533 175.510 -0.024 0.000 1.107 520 N CA 0.401 53.437 53.050 -0.023 0.000 0.707 520 N CB -1.887 36.584 38.487 -0.027 0.000 1.054 520 N HN 0.553 nan 8.380 nan 0.000 0.555 521 I N 0.160 120.718 120.570 -0.019 0.000 2.815 521 I HA 0.004 4.173 4.170 -0.002 0.000 0.291 521 I C 0.080 176.195 176.117 -0.004 0.000 1.209 521 I CA 0.142 61.434 61.300 -0.012 0.000 1.431 521 I CB 0.651 38.650 38.000 -0.003 0.000 1.351 521 I HN -0.025 nan 8.210 nan 0.000 0.585 522 V N 7.877 127.794 119.914 0.004 0.000 2.487 522 V HA 0.545 4.664 4.120 -0.002 0.000 0.298 522 V C -0.596 175.515 176.094 0.029 0.000 1.028 522 V CA -0.505 61.800 62.300 0.009 0.000 0.860 522 V CB 1.493 33.318 31.823 0.005 0.000 0.991 522 V HN 0.662 nan 8.190 nan 0.000 0.427 523 V N 1.348 121.275 119.914 0.022 0.000 2.709 523 V HA 0.661 4.780 4.120 -0.002 0.000 0.308 523 V C -0.200 175.909 176.094 0.025 0.000 1.062 523 V CA -1.033 61.287 62.300 0.034 0.000 0.901 523 V CB 1.353 33.196 31.823 0.032 0.000 1.003 523 V HN 0.898 nan 8.190 nan 0.000 0.425 524 N N 1.254 119.980 118.700 0.043 0.000 2.756 524 N HA -0.206 4.532 4.740 -0.002 0.000 0.248 524 N C 0.791 176.300 175.510 -0.001 0.000 1.062 524 N CA 1.029 54.103 53.050 0.040 0.000 0.696 524 N CB -0.913 37.592 38.487 0.029 0.000 0.946 524 N HN 0.960 nan 8.380 nan 0.000 0.548 525 K N -0.295 120.090 120.400 -0.026 0.000 2.062 525 K HA 0.025 4.344 4.320 -0.002 0.000 0.205 525 K C -0.293 176.101 176.600 -0.343 0.000 1.051 525 K CA 0.970 57.130 56.287 -0.212 0.000 0.941 525 K CB 0.174 32.511 32.500 -0.273 0.000 0.719 525 K HN 0.224 nan 8.250 nan 0.000 0.440 526 F N 1.525 121.508 119.950 0.056 0.000 2.427 526 F HA 0.350 4.876 4.527 -0.002 0.000 0.346 526 F C -0.142 175.691 175.800 0.055 0.000 1.120 526 F CA -0.965 57.077 58.000 0.069 0.000 1.033 526 F CB 1.672 40.737 39.000 0.107 0.000 1.126 526 F HN -0.279 nan 8.300 nan 0.000 0.462 527 K N 4.706 125.230 120.400 0.207 0.000 2.123 527 K HA 0.404 4.723 4.320 -0.002 0.000 0.248 527 K C -1.757 174.917 176.600 0.124 0.000 0.969 527 K CA -2.164 54.199 56.287 0.127 0.000 0.882 527 K CB 0.841 33.386 32.500 0.075 0.000 1.080 527 K HN 0.128 nan 8.250 nan 0.000 0.441 528 P HA -0.155 nan 4.420 nan 0.000 0.222 528 P C 0.008 177.335 177.300 0.045 0.000 1.147 528 P CA 1.234 64.371 63.100 0.061 0.000 0.790 528 P CB 0.441 32.169 31.700 0.046 0.000 0.780 529 K N 0.504 120.931 120.400 0.046 0.000 2.103 529 K HA -0.091 4.228 4.320 -0.002 0.000 0.204 529 K C 0.531 177.155 176.600 0.039 0.000 1.052 529 K CA 1.176 57.482 56.287 0.031 0.000 0.945 529 K CB -0.366 32.150 32.500 0.027 0.000 0.722 529 K HN 0.307 nan 8.250 nan 0.000 0.443 530 E N 0.374 120.617 120.200 0.071 0.000 3.108 530 E HA 0.207 4.556 4.350 -0.002 0.000 0.228 530 E C -2.612 174.090 176.600 0.169 0.000 1.176 530 E CA -1.852 54.604 56.400 0.094 0.000 0.881 530 E CB 0.814 30.572 29.700 0.098 0.000 1.354 530 E HN 0.033 nan 8.360 nan 0.000 0.400 531 P HA 0.061 nan 4.420 nan 0.000 0.278 531 P C -0.774 176.493 177.300 -0.055 0.000 1.266 531 P CA -0.663 62.491 63.100 0.089 0.000 0.807 531 P CB 0.753 32.463 31.700 0.016 0.000 1.094 532 Y N 0.969 120.981 120.300 -0.479 0.000 2.359 532 Y HA 0.280 4.829 4.550 -0.002 0.000 0.334 532 Y C -0.481 175.211 175.900 -0.348 0.000 1.058 532 Y CA -0.218 57.450 58.100 -0.721 0.000 1.244 532 Y CB 0.570 38.121 38.460 -1.515 0.000 1.187 532 Y HN 0.000 nan 8.280 nan 0.000 0.510 533 V N 7.891 127.237 119.914 -0.947 0.000 2.334 533 V HA 0.490 4.609 4.120 -0.002 0.000 0.267 533 V C 0.645 176.330 176.094 -0.682 0.000 1.040 533 V CA 0.027 61.969 62.300 -0.596 0.000 0.866 533 V CB 0.313 31.908 31.823 -0.380 0.000 1.019 533 V HN 1.010 nan 8.190 nan 0.000 0.468 534 G N 5.037 113.674 108.800 -0.272 0.000 2.705 534 G HA2 0.749 4.708 3.960 -0.002 0.000 0.299 534 G HA3 0.749 4.708 3.960 -0.002 0.000 0.299 534 G C -0.636 174.194 174.900 -0.117 0.000 1.315 534 G CA -0.902 44.189 45.100 -0.016 0.000 1.045 534 G HN 0.578 nan 8.290 nan 0.000 0.517 535 R N -1.731 118.738 120.500 -0.052 0.000 2.795 535 R HA 0.419 4.758 4.340 -0.002 0.000 0.275 535 R C -1.156 175.125 176.300 -0.033 0.000 0.981 535 R CA -0.642 55.411 56.100 -0.078 0.000 0.917 535 R CB 2.002 32.290 30.300 -0.020 0.000 1.202 535 R HN 0.546 nan 8.270 nan 0.000 0.469 536 C N 3.723 122.988 119.300 -0.059 0.000 2.576 536 C HA 0.263 4.722 4.460 -0.002 0.000 0.401 536 C C 1.490 176.548 174.990 0.113 0.000 1.314 536 C CA -0.274 58.794 59.018 0.084 0.000 1.855 536 C CB -1.011 26.733 27.740 0.006 0.000 2.537 536 C HN 0.824 nan 8.230 nan 0.000 0.578 537 L N 4.859 126.182 121.223 0.166 0.000 2.425 537 L HA 0.371 4.709 4.340 -0.002 0.000 0.215 537 L C 0.500 177.476 176.870 0.178 0.000 1.065 537 L CA 0.329 55.270 54.840 0.168 0.000 0.842 537 L CB -0.258 41.930 42.059 0.214 0.000 1.033 537 L HN 0.703 nan 8.230 nan 0.000 0.474 538 L N -0.749 120.571 121.223 0.161 0.000 2.556 538 L HA 0.536 4.874 4.340 -0.002 0.000 0.257 538 L C -2.084 174.865 176.870 0.131 0.000 0.955 538 L CA -0.595 54.340 54.840 0.158 0.000 0.850 538 L CB 2.400 44.592 42.059 0.222 0.000 1.398 538 L HN -0.131 nan 8.230 nan 0.000 0.412 539 N N 1.243 120.038 118.700 0.160 0.000 2.542 539 N HA 0.601 5.340 4.740 -0.002 0.000 0.288 539 N C -1.938 173.771 175.510 0.332 0.000 1.115 539 N CA -0.122 53.061 53.050 0.221 0.000 0.924 539 N CB 2.353 40.943 38.487 0.170 0.000 1.526 539 N HN 0.719 nan 8.380 nan 0.000 0.515 540 T N 0.837 115.575 114.554 0.307 0.000 2.909 540 T HA 0.381 4.730 4.350 -0.002 0.000 0.299 540 T C -0.448 174.053 174.700 -0.331 0.000 1.073 540 T CA -0.756 61.370 62.100 0.043 0.000 0.999 540 T CB 2.009 70.870 68.868 -0.011 0.000 1.098 540 T HN 0.333 nan 8.240 nan 0.000 0.477 541 K N 2.420 122.187 120.400 -1.056 0.000 2.312 541 K HA 0.363 4.682 4.320 -0.002 0.000 0.287 541 K C 0.963 177.191 176.600 -0.620 0.000 1.062 541 K CA -0.569 54.875 56.287 -1.405 0.000 0.934 541 K CB 0.191 31.711 32.500 -1.633 0.000 1.027 541 K HN 0.721 nan 8.250 nan 0.000 0.478 542 I N 0.536 120.838 120.570 -0.447 0.000 3.883 542 I HA 0.092 4.261 4.170 -0.002 0.000 0.326 542 I C 0.173 176.123 176.117 -0.277 0.000 1.283 542 I CA -0.551 60.557 61.300 -0.320 0.000 1.161 542 I CB 0.213 38.010 38.000 -0.338 0.000 1.012 542 I HN 0.329 nan 8.210 nan 0.000 0.421 543 T N -0.831 113.561 114.554 -0.271 0.000 2.943 543 T HA 0.694 5.043 4.350 -0.002 0.000 0.284 543 T C 0.534 175.135 174.700 -0.166 0.000 1.015 543 T CA -0.379 61.609 62.100 -0.186 0.000 1.042 543 T CB 1.717 70.505 68.868 -0.133 0.000 1.055 543 T HN 0.203 nan 8.240 nan 0.000 0.500 544 G N 0.214 108.944 108.800 -0.117 0.000 2.539 544 G HA2 0.299 4.258 3.960 -0.002 0.000 0.258 544 G HA3 0.299 4.258 3.960 -0.002 0.000 0.258 544 G C 0.265 175.120 174.900 -0.074 0.000 1.202 544 G CA -0.608 44.436 45.100 -0.093 0.000 0.851 544 G HN 0.732 nan 8.290 nan 0.000 0.556 545 D N 0.399 120.763 120.400 -0.061 0.000 2.182 545 D HA -0.085 4.554 4.640 -0.002 0.000 0.201 545 D C 1.538 177.825 176.300 -0.021 0.000 0.986 545 D CA 1.203 55.180 54.000 -0.039 0.000 0.847 545 D CB 0.074 40.855 40.800 -0.031 0.000 0.942 545 D HN 0.493 nan 8.370 nan 0.000 0.467 546 D N -0.302 120.085 120.400 -0.022 0.000 2.349 546 D HA 0.176 4.815 4.640 -0.002 0.000 0.224 546 D C 0.209 176.504 176.300 -0.008 0.000 1.029 546 D CA 0.081 54.074 54.000 -0.012 0.000 0.879 546 D CB 0.125 40.917 40.800 -0.013 0.000 0.906 546 D HN 0.088 nan 8.370 nan 0.000 0.528 547 A N 1.487 124.299 122.820 -0.014 0.000 2.425 547 A HA 0.230 4.548 4.320 -0.002 0.000 0.249 547 A C -0.950 176.643 177.584 0.014 0.000 1.084 547 A CA -0.999 51.035 52.037 -0.006 0.000 0.781 547 A CB 0.386 19.374 19.000 -0.020 0.000 1.019 547 A HN 0.008 nan 8.150 nan 0.000 0.490 548 P HA -0.072 nan 4.420 nan 0.000 0.220 548 P C 0.754 178.084 177.300 0.050 0.000 1.144 548 P CA 1.903 65.026 63.100 0.038 0.000 0.800 548 P CB 0.139 31.865 31.700 0.043 0.000 0.772 549 G N -1.340 107.491 108.800 0.051 0.000 2.749 549 G HA2 0.445 4.404 3.960 -0.002 0.000 0.300 549 G HA3 0.445 4.404 3.960 -0.002 0.000 0.300 549 G C -1.775 173.168 174.900 0.072 0.000 1.352 549 G CA -0.515 44.628 45.100 0.072 0.000 0.789 549 G HN -0.077 nan 8.290 nan 0.000 0.509 550 E N -0.463 119.808 120.200 0.118 0.000 2.210 550 E HA 0.582 4.931 4.350 -0.002 0.000 0.266 550 E C -1.183 175.537 176.600 0.201 0.000 0.883 550 E CA -0.507 55.983 56.400 0.149 0.000 0.761 550 E CB 2.314 32.203 29.700 0.315 0.000 1.156 550 E HN 0.282 nan 8.360 nan 0.000 0.412 551 T N 2.309 116.916 114.554 0.088 0.000 2.841 551 T HA 0.414 4.763 4.350 -0.002 0.000 0.285 551 T C -1.291 173.425 174.700 0.027 0.000 0.991 551 T CA -0.698 61.476 62.100 0.123 0.000 0.966 551 T CB 0.531 69.423 68.868 0.041 0.000 0.962 551 T HN 0.276 nan 8.240 nan 0.000 0.438 552 W N 1.452 122.745 121.300 -0.011 0.000 2.666 552 W HA 0.520 5.178 4.660 -0.003 0.000 0.334 552 W C -0.046 176.477 176.519 0.006 0.000 1.051 552 W CA -0.796 56.541 57.345 -0.013 0.000 1.224 552 W CB 0.872 30.310 29.460 -0.036 0.000 1.405 552 W HN 0.668 nan 8.180 nan 0.000 0.513 553 H N 4.136 123.280 119.070 0.123 0.000 2.476 553 H HA 0.644 5.198 4.556 -0.002 0.000 0.328 553 H C -0.270 175.081 175.328 0.039 0.000 1.073 553 H CA -0.614 55.474 56.048 0.066 0.000 1.229 553 H CB 0.762 30.567 29.762 0.071 0.000 1.432 553 H HN 0.417 nan 8.280 nan 0.000 0.477 554 M N 3.471 122.771 119.600 -0.499 0.000 2.518 554 M HA 0.602 5.080 4.480 -0.002 0.000 0.300 554 M C -1.819 174.039 176.300 -0.738 0.000 1.175 554 M CA -1.281 53.765 55.300 -0.423 0.000 0.890 554 M CB 2.316 34.748 32.600 -0.280 0.000 1.710 554 M HN 0.242 nan 8.290 nan 0.000 0.453 555 V N 3.173 122.812 119.914 -0.458 0.000 2.448 555 V HA 0.624 4.743 4.120 -0.002 0.000 0.295 555 V C -1.185 174.807 176.094 -0.169 0.000 1.025 555 V CA -0.361 61.655 62.300 -0.473 0.000 0.859 555 V CB 1.520 33.100 31.823 -0.404 0.000 0.988 555 V HN 0.709 nan 8.190 nan 0.000 0.431 556 F N 1.645 121.469 119.950 -0.210 0.000 2.522 556 F HA 0.627 5.152 4.527 -0.003 0.000 0.324 556 F C 0.675 176.413 175.800 -0.103 0.000 1.077 556 F CA -1.510 56.413 58.000 -0.128 0.000 0.944 556 F CB 1.933 40.872 39.000 -0.102 0.000 1.175 556 F HN 0.510 nan 8.300 nan 0.000 0.468 557 S N -0.703 115.100 115.700 0.171 0.000 2.565 557 S HA 0.480 4.949 4.470 -0.002 0.000 0.276 557 S C 0.476 175.178 174.600 0.170 0.000 1.326 557 S CA 0.230 58.504 58.200 0.124 0.000 1.045 557 S CB 1.137 64.413 63.200 0.126 0.000 0.918 557 S HN 0.851 nan 8.310 nan 0.000 0.505 558 T N -2.373 112.225 114.554 0.075 0.000 3.080 558 T HA 0.343 4.692 4.350 -0.002 0.000 0.280 558 T C 0.198 174.804 174.700 -0.157 0.000 0.926 558 T CA 0.040 62.051 62.100 -0.148 0.000 0.883 558 T CB -0.694 68.057 68.868 -0.195 0.000 1.194 558 T HN 0.761 nan 8.240 nan 0.000 0.541 559 E N 0.848 121.068 120.200 0.033 0.000 3.065 559 E HA -0.230 4.119 4.350 -0.002 0.000 0.277 559 E C 1.042 177.646 176.600 0.008 0.000 1.008 559 E CA 0.653 57.087 56.400 0.058 0.000 0.864 559 E CB -1.856 27.927 29.700 0.138 0.000 1.439 559 E HN 1.064 nan 8.360 nan 0.000 0.445 560 G N -0.143 108.638 108.800 -0.033 0.000 2.153 560 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.252 560 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.252 560 G C 0.535 175.410 174.900 -0.042 0.000 0.994 560 G CA 0.816 45.895 45.100 -0.035 0.000 0.698 560 G HN 0.323 nan 8.290 nan 0.000 0.521 561 E N -0.784 119.355 120.200 -0.101 0.000 2.299 561 E HA 0.223 4.572 4.350 -0.002 0.000 0.193 561 E C 1.403 178.043 176.600 0.067 0.000 0.998 561 E CA 0.652 57.029 56.400 -0.038 0.000 0.851 561 E CB 0.297 29.944 29.700 -0.088 0.000 0.795 561 E HN 0.422 nan 8.360 nan 0.000 0.492 562 V N 3.618 123.517 119.914 -0.026 0.000 2.288 562 V HA 0.186 4.305 4.120 -0.002 0.000 0.266 562 V C -2.111 174.069 176.094 0.143 0.000 1.048 562 V CA -1.231 61.152 62.300 0.139 0.000 0.842 562 V CB 0.980 32.836 31.823 0.055 0.000 1.064 562 V HN 0.090 nan 8.190 nan 0.000 0.472 563 P HA 0.044 nan 4.420 nan 0.000 0.232 563 P C -0.289 177.021 177.300 0.017 0.000 1.738 563 P CA -0.063 63.039 63.100 0.002 0.000 0.948 563 P CB -0.585 31.113 31.700 -0.003 0.000 1.943 564 Y N 0.573 120.866 120.300 -0.011 0.000 2.295 564 Y HA 0.565 5.114 4.550 -0.002 0.000 0.331 564 Y C 0.596 176.477 175.900 -0.031 0.000 1.311 564 Y CA -1.196 56.896 58.100 -0.013 0.000 1.430 564 Y CB 0.756 39.210 38.460 -0.010 0.000 1.339 564 Y HN 0.136 nan 8.280 nan 0.000 0.552 565 R N -0.510 120.077 120.500 0.144 0.000 2.817 565 R HA 0.462 4.801 4.340 -0.002 0.000 0.268 565 R C -1.428 174.961 176.300 0.147 0.000 1.027 565 R CA -1.128 54.983 56.100 0.019 0.000 0.928 565 R CB 0.907 31.163 30.300 -0.075 0.000 1.228 565 R HN 0.583 nan 8.270 nan 0.000 0.469 566 E N 0.218 120.450 120.200 0.055 0.000 2.652 566 E HA 0.190 4.539 4.350 -0.002 0.000 0.255 566 E C 0.904 177.606 176.600 0.169 0.000 0.952 566 E CA 2.189 58.655 56.400 0.110 0.000 0.947 566 E CB 0.303 29.984 29.700 -0.031 0.000 0.912 566 E HN 0.879 nan 8.360 nan 0.000 0.489 567 G N 2.442 111.396 108.800 0.256 0.000 2.232 567 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.226 567 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.226 567 G C 0.252 175.215 174.900 0.105 0.000 0.996 567 G CA -0.081 45.160 45.100 0.234 0.000 0.626 567 G HN 0.466 nan 8.290 nan 0.000 0.509 568 Q N 0.359 120.216 119.800 0.095 0.000 2.249 568 Q HA 0.704 5.043 4.340 -0.002 0.000 0.226 568 Q C -0.111 175.897 176.000 0.014 0.000 0.983 568 Q CA 0.061 55.903 55.803 0.066 0.000 0.930 568 Q CB 1.315 30.112 28.738 0.098 0.000 1.193 568 Q HN 0.282 nan 8.270 nan 0.000 0.508 569 S N -0.006 115.702 115.700 0.012 0.000 2.715 569 S HA 0.752 5.221 4.470 -0.002 0.000 0.307 569 S C -0.631 173.975 174.600 0.009 0.000 1.119 569 S CA -0.765 57.432 58.200 -0.005 0.000 0.937 569 S CB 1.067 64.268 63.200 0.001 0.000 1.150 569 S HN 0.542 nan 8.310 nan 0.000 0.521 570 I N -1.729 118.858 120.570 0.028 0.000 2.865 570 I HA 0.920 5.089 4.170 -0.002 0.000 0.302 570 I C -0.061 176.129 176.117 0.120 0.000 1.140 570 I CA -1.088 60.249 61.300 0.061 0.000 1.021 570 I CB 1.776 39.794 38.000 0.030 0.000 1.233 570 I HN 0.668 nan 8.210 nan 0.000 0.427 571 G N 4.447 113.321 108.800 0.123 0.000 2.437 571 G HA2 0.712 4.670 3.960 -0.002 0.000 0.319 571 G HA3 0.712 4.670 3.960 -0.002 0.000 0.319 571 G C -0.794 174.211 174.900 0.174 0.000 1.158 571 G CA -0.607 44.579 45.100 0.144 0.000 0.899 571 G HN 0.459 nan 8.290 nan 0.000 0.502 572 I N 1.252 121.951 120.570 0.215 0.000 2.478 572 I HA 0.215 4.384 4.170 -0.002 0.000 0.287 572 I C -0.457 175.732 176.117 0.120 0.000 1.042 572 I CA -0.786 60.623 61.300 0.182 0.000 1.067 572 I CB 1.753 39.897 38.000 0.239 0.000 1.233 572 I HN 0.075 nan 8.210 nan 0.000 0.431 573 V N 8.704 128.644 119.914 0.042 0.000 2.320 573 V HA 0.262 4.381 4.120 -0.002 0.000 0.265 573 V C -1.871 174.132 176.094 -0.153 0.000 1.048 573 V CA -1.405 60.886 62.300 -0.016 0.000 0.865 573 V CB 1.149 32.960 31.823 -0.020 0.000 1.043 573 V HN 0.544 nan 8.190 nan 0.000 0.474 574 P HA 0.165 nan 4.420 nan 0.000 0.271 574 P C -0.485 176.418 177.300 -0.662 0.000 1.218 574 P CA -0.386 62.249 63.100 -0.776 0.000 0.780 574 P CB 0.929 32.299 31.700 -0.551 0.000 0.901 575 D N 0.486 120.218 120.400 -1.112 0.000 2.400 575 D HA 0.394 5.033 4.640 -0.002 0.000 0.238 575 D C 1.235 177.436 176.300 -0.165 0.000 1.157 575 D CA 1.439 55.159 54.000 -0.467 0.000 0.889 575 D CB 0.180 40.783 40.800 -0.327 0.000 1.199 575 D HN 0.723 nan 8.370 nan 0.000 0.436 576 G N -0.405 108.350 108.800 -0.075 0.000 2.409 576 G HA2 0.062 4.021 3.960 -0.002 0.000 0.421 576 G HA3 0.062 4.021 3.960 -0.002 0.000 0.421 576 G C -1.371 173.414 174.900 -0.192 0.000 1.259 576 G CA -0.728 44.355 45.100 -0.028 0.000 1.011 576 G HN 0.468 nan 8.290 nan 0.000 0.497 577 I N 1.400 121.831 120.570 -0.230 0.000 2.769 577 I HA 0.511 4.680 4.170 -0.002 0.000 0.298 577 I C -0.147 175.753 176.117 -0.363 0.000 1.128 577 I CA -0.554 60.525 61.300 -0.367 0.000 1.031 577 I CB 2.029 39.927 38.000 -0.170 0.000 1.235 577 I HN 0.941 nan 8.210 nan 0.000 0.423 578 D N 4.978 125.144 120.400 -0.390 0.000 2.447 578 D HA 0.147 4.786 4.640 -0.002 0.000 0.265 578 D C 0.852 177.121 176.300 -0.052 0.000 1.250 578 D CA -0.252 53.678 54.000 -0.117 0.000 1.046 578 D CB 0.417 41.181 40.800 -0.060 0.000 1.095 578 D HN 0.583 nan 8.370 nan 0.000 0.555 579 K N -0.386 120.010 120.400 -0.005 0.000 2.218 579 K HA -0.206 4.113 4.320 -0.002 0.000 0.205 579 K C 0.528 177.116 176.600 -0.020 0.000 1.046 579 K CA 1.489 57.773 56.287 -0.006 0.000 0.933 579 K CB -0.730 31.774 32.500 0.007 0.000 0.728 579 K HN 0.371 nan 8.250 nan 0.000 0.454 580 N N 0.420 119.102 118.700 -0.030 0.000 2.276 580 N HA 0.121 4.860 4.740 -0.002 0.000 0.212 580 N C 0.075 175.556 175.510 -0.048 0.000 1.127 580 N CA 0.209 53.240 53.050 -0.032 0.000 0.834 580 N CB 1.070 39.541 38.487 -0.026 0.000 1.014 580 N HN 0.446 nan 8.380 nan 0.000 0.491 581 G N 0.913 109.676 108.800 -0.063 0.000 2.179 581 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.257 581 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.257 581 G C -0.098 174.745 174.900 -0.095 0.000 1.010 581 G CA 0.210 45.266 45.100 -0.075 0.000 0.736 581 G HN 0.194 nan 8.290 nan 0.000 0.513 582 K N 0.688 121.016 120.400 -0.119 0.000 2.164 582 K HA 0.437 4.756 4.320 -0.002 0.000 0.258 582 K C -2.303 174.167 176.600 -0.217 0.000 0.951 582 K CA -1.903 54.307 56.287 -0.128 0.000 0.844 582 K CB 2.383 34.829 32.500 -0.090 0.000 1.099 582 K HN 0.059 nan 8.250 nan 0.000 0.435 583 P HA 0.016 nan 4.420 nan 0.000 0.271 583 P C -0.484 176.684 177.300 -0.221 0.000 1.218 583 P CA -0.011 62.952 63.100 -0.230 0.000 0.780 583 P CB 0.435 32.061 31.700 -0.124 0.000 0.901 584 H N 0.892 119.918 119.070 -0.073 0.000 2.871 584 H HA 0.107 4.662 4.556 -0.002 0.000 0.355 584 H C 0.696 175.997 175.328 -0.044 0.000 1.092 584 H CA 0.522 56.533 56.048 -0.062 0.000 1.420 584 H CB 0.376 30.084 29.762 -0.090 0.000 1.400 584 H HN 0.289 nan 8.280 nan 0.000 0.604 585 K N 1.501 121.971 120.400 0.117 0.000 2.202 585 K HA 0.143 4.462 4.320 -0.002 0.000 0.264 585 K C -0.307 176.330 176.600 0.062 0.000 1.010 585 K CA -0.669 55.656 56.287 0.062 0.000 0.940 585 K CB 0.307 32.836 32.500 0.048 0.000 0.983 585 K HN 0.393 nan 8.250 nan 0.000 0.475 586 L N 0.311 121.563 121.223 0.049 0.000 2.464 586 L HA 0.513 4.852 4.340 -0.002 0.000 0.264 586 L C -0.401 176.499 176.870 0.050 0.000 1.199 586 L CA -0.004 54.871 54.840 0.058 0.000 0.818 586 L CB 0.601 42.696 42.059 0.060 0.000 1.102 586 L HN 0.343 nan 8.230 nan 0.000 0.473 587 R N 2.035 122.583 120.500 0.080 0.000 2.621 587 R HA 0.710 5.049 4.340 -0.002 0.000 0.292 587 R C -1.001 175.260 176.300 -0.066 0.000 0.969 587 R CA -0.553 55.545 56.100 -0.005 0.000 0.887 587 R CB 1.655 31.979 30.300 0.039 0.000 1.180 587 R HN 0.715 nan 8.270 nan 0.000 0.450 588 L N 3.010 124.085 121.223 -0.247 0.000 2.399 588 L HA 0.480 4.819 4.340 -0.002 0.000 0.266 588 L C -0.806 175.702 176.870 -0.603 0.000 1.114 588 L CA -0.372 54.331 54.840 -0.228 0.000 0.804 588 L CB 0.538 42.514 42.059 -0.137 0.000 1.146 588 L HN 0.559 nan 8.230 nan 0.000 0.451 589 Y N -0.317 119.983 120.300 0.000 0.000 2.399 589 Y HA 0.186 4.735 4.550 -0.001 0.000 0.327 589 Y C 0.032 175.901 175.900 -0.052 0.000 1.111 589 Y CA -0.696 57.394 58.100 -0.017 0.000 1.047 589 Y CB 1.963 40.418 38.460 -0.009 0.000 1.259 589 Y HN 0.425 nan 8.280 nan 0.000 0.434 590 S N 3.573 119.301 115.700 0.046 0.000 2.549 590 S HA 0.307 4.776 4.470 -0.002 0.000 0.283 590 S C 0.101 174.671 174.600 -0.049 0.000 1.320 590 S CA -0.388 57.797 58.200 -0.027 0.000 1.058 590 S CB 0.100 63.252 63.200 -0.079 0.000 0.882 590 S HN 0.425 nan 8.310 nan 0.000 0.498 591 I N 2.744 123.249 120.570 -0.108 0.000 2.517 591 I HA 0.077 4.246 4.170 -0.002 0.000 0.285 591 I C 1.204 177.238 176.117 -0.139 0.000 1.106 591 I CA -0.113 61.069 61.300 -0.196 0.000 1.402 591 I CB 0.714 38.498 38.000 -0.360 0.000 1.399 591 I HN 0.805 nan 8.210 nan 0.000 0.535 592 A N 4.706 127.440 122.820 -0.143 0.000 2.208 592 A HA 0.072 4.391 4.320 -0.002 0.000 0.209 592 A C 0.989 178.494 177.584 -0.131 0.000 1.161 592 A CA 0.356 52.336 52.037 -0.096 0.000 0.782 592 A CB -0.300 18.700 19.000 -0.001 0.000 0.816 592 A HN 0.709 nan 8.150 nan 0.000 0.477 593 S N -0.185 115.431 115.700 -0.140 0.000 2.621 593 S HA 0.591 5.060 4.470 -0.002 0.000 0.302 593 S C 0.204 174.834 174.600 0.049 0.000 1.093 593 S CA 0.019 58.138 58.200 -0.135 0.000 1.017 593 S CB 1.406 64.514 63.200 -0.152 0.000 1.077 593 S HN 0.673 nan 8.310 nan 0.000 0.517 594 S N 1.011 116.744 115.700 0.054 0.000 2.608 594 S HA 0.523 4.992 4.470 -0.002 0.000 0.261 594 S C 1.516 176.199 174.600 0.139 0.000 1.314 594 S CA -0.389 57.899 58.200 0.146 0.000 0.992 594 S CB 0.209 63.531 63.200 0.203 0.000 0.935 594 S HN 1.390 nan 8.310 nan 0.000 0.564 595 A N 1.410 124.230 122.820 0.001 0.000 1.948 595 A HA -0.129 4.190 4.320 -0.002 0.000 0.220 595 A C 2.083 179.517 177.584 -0.251 0.000 1.177 595 A CA 1.874 53.732 52.037 -0.299 0.000 0.636 595 A CB -1.284 17.542 19.000 -0.289 0.000 0.815 595 A HN 1.200 nan 8.150 nan 0.000 0.449 596 I N -3.710 116.836 120.570 -0.040 0.000 3.111 596 I HA 0.401 4.570 4.170 -0.002 0.000 0.272 596 I C 0.994 177.125 176.117 0.023 0.000 1.268 596 I CA 0.418 61.723 61.300 0.008 0.000 1.467 596 I CB -0.855 37.207 38.000 0.103 0.000 1.087 596 I HN 0.530 nan 8.210 nan 0.000 0.467 597 G N 1.712 110.529 108.800 0.029 0.000 2.781 597 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.683 597 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.683 597 G C -0.139 174.711 174.900 -0.084 0.000 1.390 597 G CA 0.005 45.096 45.100 -0.015 0.000 0.850 597 G HN 0.306 nan 8.290 nan 0.000 0.557 598 D N -0.357 119.926 120.400 -0.195 0.000 2.309 598 D HA -0.024 4.615 4.640 -0.002 0.000 0.212 598 D C 1.885 178.335 176.300 0.249 0.000 0.968 598 D CA 1.163 55.065 54.000 -0.163 0.000 0.882 598 D CB -0.095 40.607 40.800 -0.165 0.000 0.918 598 D HN 0.305 nan 8.370 nan 0.000 0.503 599 F N -0.583 119.345 119.950 -0.037 0.000 2.695 599 F HA 0.290 4.818 4.527 0.002 0.000 0.303 599 F C 2.026 177.841 175.800 0.024 0.000 1.091 599 F CA -0.090 57.911 58.000 0.002 0.000 1.300 599 F CB -0.238 38.769 39.000 0.011 0.000 1.071 599 F HN -0.039 nan 8.300 nan 0.000 0.578 600 G N 1.435 110.359 108.800 0.207 0.000 2.175 600 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.265 600 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.265 600 G C 0.675 175.645 174.900 0.118 0.000 0.979 600 G CA 0.880 46.070 45.100 0.151 0.000 0.663 600 G HN 0.427 nan 8.290 nan 0.000 0.533 601 D N -1.124 119.352 120.400 0.128 0.000 2.369 601 D HA 0.342 4.981 4.640 -0.002 0.000 0.211 601 D C 1.150 177.486 176.300 0.059 0.000 1.077 601 D CA 0.572 54.630 54.000 0.095 0.000 0.842 601 D CB -0.288 40.585 40.800 0.122 0.000 0.947 601 D HN 0.507 nan 8.370 nan 0.000 0.509 602 S N -0.578 115.146 115.700 0.039 0.000 3.561 602 S HA -0.200 4.269 4.470 -0.002 0.000 0.318 602 S C 0.566 175.161 174.600 -0.008 0.000 1.181 602 S CA 0.859 59.053 58.200 -0.010 0.000 0.916 602 S CB -1.455 61.733 63.200 -0.021 0.000 0.966 602 S HN 0.571 nan 8.310 nan 0.000 0.550 603 K N 0.469 120.880 120.400 0.018 0.000 2.619 603 K HA 0.175 4.494 4.320 -0.002 0.000 0.201 603 K C 0.334 176.940 176.600 0.008 0.000 1.090 603 K CA 0.471 56.770 56.287 0.021 0.000 1.063 603 K CB 1.151 33.681 32.500 0.049 0.000 0.810 603 K HN 0.582 nan 8.250 nan 0.000 0.506 604 T N -3.449 111.097 114.554 -0.014 0.000 2.838 604 T HA 0.630 4.978 4.350 -0.002 0.000 0.292 604 T C -1.176 173.534 174.700 0.016 0.000 1.113 604 T CA -0.822 61.233 62.100 -0.074 0.000 1.008 604 T CB 2.118 70.792 68.868 -0.323 0.000 1.259 604 T HN -0.132 nan 8.240 nan 0.000 0.520 605 V N 0.279 120.129 119.914 -0.107 0.000 2.932 605 V HA 0.743 4.862 4.120 -0.002 0.000 0.307 605 V C -1.309 174.529 176.094 -0.426 0.000 1.147 605 V CA -0.334 61.827 62.300 -0.231 0.000 0.951 605 V CB 2.351 34.001 31.823 -0.289 0.000 1.031 605 V HN 1.256 nan 8.190 nan 0.000 0.426 606 S N 6.017 121.432 115.700 -0.475 0.000 2.568 606 S HA 0.842 5.311 4.470 -0.002 0.000 0.293 606 S C -1.073 173.207 174.600 -0.535 0.000 1.089 606 S CA -0.628 57.207 58.200 -0.608 0.000 0.945 606 S CB 1.763 64.660 63.200 -0.504 0.000 1.077 606 S HN 0.670 nan 8.310 nan 0.000 0.485 607 L N 0.830 121.680 121.223 -0.623 0.000 2.350 607 L HA 0.654 4.993 4.340 -0.002 0.000 0.260 607 L C -0.952 175.771 176.870 -0.245 0.000 1.015 607 L CA -0.815 53.804 54.840 -0.368 0.000 0.821 607 L CB 2.013 43.841 42.059 -0.384 0.000 1.370 607 L HN 0.726 nan 8.230 nan 0.000 0.416 608 C N 2.838 122.130 119.300 -0.013 0.000 2.362 608 C HA 0.694 5.153 4.460 -0.002 0.000 0.309 608 C C -0.364 174.702 174.990 0.126 0.000 1.110 608 C CA -0.330 58.778 59.018 0.150 0.000 1.485 608 C CB -0.088 27.829 27.740 0.294 0.000 1.949 608 C HN 0.490 nan 8.230 nan 0.000 0.419 609 V N 5.922 125.895 119.914 0.099 0.000 2.417 609 V HA 0.442 4.561 4.120 -0.002 0.000 0.291 609 V C -0.080 176.120 176.094 0.176 0.000 1.024 609 V CA -0.524 61.843 62.300 0.111 0.000 0.861 609 V CB 1.735 33.523 31.823 -0.058 0.000 0.985 609 V HN 0.740 nan 8.190 nan 0.000 0.436 610 K N 4.500 125.011 120.400 0.184 0.000 2.276 610 K HA 0.291 4.610 4.320 -0.002 0.000 0.285 610 K C 0.103 176.800 176.600 0.162 0.000 1.062 610 K CA -0.196 56.196 56.287 0.175 0.000 0.918 610 K CB 0.497 33.086 32.500 0.149 0.000 1.055 610 K HN 0.623 nan 8.250 nan 0.000 0.477 611 R N 4.882 125.482 120.500 0.167 0.000 2.343 611 R HA 0.091 4.430 4.340 -0.002 0.000 0.326 611 R C -0.671 175.697 176.300 0.114 0.000 1.055 611 R CA -0.523 55.643 56.100 0.110 0.000 0.961 611 R CB 0.078 30.445 30.300 0.110 0.000 0.978 611 R HN 0.542 nan 8.270 nan 0.000 0.443 612 L N 6.437 127.728 121.223 0.112 0.000 2.369 612 L HA 0.224 4.563 4.340 -0.002 0.000 0.279 612 L C -1.183 175.753 176.870 0.109 0.000 1.108 612 L CA 0.273 55.201 54.840 0.146 0.000 0.852 612 L CB 1.153 43.318 42.059 0.176 0.000 1.169 612 L HN 0.317 nan 8.230 nan 0.000 0.452 613 V N 6.724 126.717 119.914 0.132 0.000 2.808 613 V HA 0.644 4.763 4.120 -0.002 0.000 0.308 613 V C -0.958 175.219 176.094 0.139 0.000 1.099 613 V CA -0.599 61.721 62.300 0.032 0.000 0.920 613 V CB 1.562 33.404 31.823 0.032 0.000 1.014 613 V HN 0.763 nan 8.190 nan 0.000 0.425 614 Y N 0.778 121.095 120.300 0.028 0.000 2.779 614 Y HA 0.798 5.346 4.550 -0.002 0.000 0.340 614 Y C -0.546 175.367 175.900 0.022 0.000 1.252 614 Y CA -0.993 57.123 58.100 0.026 0.000 1.072 614 Y CB 1.390 39.866 38.460 0.026 0.000 1.343 614 Y HN 0.578 nan 8.280 nan 0.000 0.450 615 T N 0.413 115.137 114.554 0.284 0.000 2.792 615 T HA 0.518 4.867 4.350 -0.002 0.000 0.280 615 T C -0.509 174.348 174.700 0.261 0.000 0.990 615 T CA -0.812 61.388 62.100 0.166 0.000 0.960 615 T CB 0.758 69.683 68.868 0.096 0.000 0.939 615 T HN 0.920 nan 8.240 nan 0.000 0.439 616 N N 1.718 120.542 118.700 0.207 0.000 2.294 616 N HA 0.092 4.831 4.740 -0.002 0.000 0.248 616 N C 0.624 176.198 175.510 0.106 0.000 1.300 616 N CA -0.029 53.136 53.050 0.191 0.000 0.925 616 N CB 0.095 38.672 38.487 0.150 0.000 1.188 616 N HN 0.721 nan 8.380 nan 0.000 0.512 617 D N -1.653 118.793 120.400 0.078 0.000 2.182 617 D HA -0.141 4.498 4.640 -0.002 0.000 0.201 617 D C 1.364 177.690 176.300 0.043 0.000 0.986 617 D CA 1.455 55.485 54.000 0.050 0.000 0.847 617 D CB -0.366 40.457 40.800 0.037 0.000 0.942 617 D HN 0.619 nan 8.370 nan 0.000 0.467 618 A N -0.344 122.501 122.820 0.043 0.000 2.235 618 A HA 0.463 4.782 4.320 -0.002 0.000 0.208 618 A C 2.066 179.668 177.584 0.031 0.000 1.172 618 A CA 0.775 52.831 52.037 0.032 0.000 0.786 618 A CB -0.636 18.381 19.000 0.028 0.000 0.804 618 A HN 0.556 nan 8.150 nan 0.000 0.479 619 G N -0.867 107.956 108.800 0.039 0.000 2.176 619 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.232 619 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.232 619 G C -0.184 174.732 174.900 0.027 0.000 0.986 619 G CA 0.183 45.304 45.100 0.035 0.000 0.643 619 G HN 0.613 nan 8.290 nan 0.000 0.522 620 E N 0.315 120.528 120.200 0.022 0.000 2.229 620 E HA 0.469 4.818 4.350 -0.002 0.000 0.283 620 E C 0.399 176.985 176.600 -0.023 0.000 1.030 620 E CA -0.540 55.861 56.400 0.001 0.000 0.836 620 E CB 2.661 32.359 29.700 -0.004 0.000 1.068 620 E HN 0.318 nan 8.360 nan 0.000 0.401 621 V N 4.847 124.736 119.914 -0.041 0.000 2.485 621 V HA 0.048 4.166 4.120 -0.002 0.000 0.287 621 V C -0.485 175.505 176.094 -0.173 0.000 1.022 621 V CA 0.048 62.296 62.300 -0.088 0.000 1.067 621 V CB 0.495 32.284 31.823 -0.057 0.000 0.967 621 V HN 0.396 nan 8.190 nan 0.000 0.479 622 V N 8.240 127.932 119.914 -0.370 0.000 2.513 622 V HA 0.573 4.692 4.120 -0.002 0.000 0.299 622 V C -0.088 175.690 176.094 -0.528 0.000 1.035 622 V CA -0.961 61.040 62.300 -0.498 0.000 0.889 622 V CB 1.992 33.372 31.823 -0.739 0.000 0.988 622 V HN 0.800 nan 8.190 nan 0.000 0.440 623 K N 3.022 123.255 120.400 -0.278 0.000 2.235 623 K HA 0.481 4.800 4.320 -0.002 0.000 0.266 623 K C 0.313 176.855 176.600 -0.097 0.000 0.980 623 K CA -0.280 55.911 56.287 -0.160 0.000 0.849 623 K CB 1.881 34.327 32.500 -0.090 0.000 1.098 623 K HN 0.864 nan 8.250 nan 0.000 0.445 624 G N 1.513 110.300 108.800 -0.023 0.000 2.398 624 G HA2 0.188 4.147 3.960 -0.002 0.000 0.246 624 G HA3 0.188 4.147 3.960 -0.002 0.000 0.246 624 G C 1.171 176.072 174.900 0.002 0.000 1.289 624 G CA -0.585 44.538 45.100 0.038 0.000 0.869 624 G HN 0.285 nan 8.290 nan 0.000 0.543 625 V N 2.362 122.257 119.914 -0.031 0.000 2.214 625 V HA -0.267 3.852 4.120 -0.002 0.000 0.245 625 V C 2.953 179.009 176.094 -0.063 0.000 1.047 625 V CA 2.249 64.481 62.300 -0.114 0.000 0.998 625 V CB -1.017 30.631 31.823 -0.292 0.000 0.633 625 V HN 0.888 nan 8.190 nan 0.000 0.446 626 C N 0.830 120.118 119.300 -0.020 0.000 2.429 626 C HA -0.134 4.325 4.460 -0.002 0.000 0.277 626 C C 3.389 178.473 174.990 0.157 0.000 1.262 626 C CA 1.529 60.609 59.018 0.102 0.000 1.733 626 C CB -1.142 26.706 27.740 0.180 0.000 2.010 626 C HN 0.825 nan 8.230 nan 0.000 0.483 627 S N 0.595 116.379 115.700 0.141 0.000 2.399 627 S HA -0.153 4.316 4.470 -0.002 0.000 0.231 627 S C 1.620 176.209 174.600 -0.018 0.000 1.022 627 S CA 1.676 59.926 58.200 0.083 0.000 0.983 627 S CB -0.728 62.555 63.200 0.138 0.000 0.803 627 S HN 0.743 nan 8.310 nan 0.000 0.480 628 N N 0.520 119.216 118.700 -0.006 0.000 2.300 628 N HA 0.034 4.773 4.740 -0.002 0.000 0.179 628 N C 1.426 176.887 175.510 -0.082 0.000 1.016 628 N CA 1.100 54.110 53.050 -0.066 0.000 0.876 628 N CB -0.348 38.116 38.487 -0.039 0.000 0.979 628 N HN 0.529 nan 8.380 nan 0.000 0.432 629 F N 2.384 122.248 119.950 -0.144 0.000 2.102 629 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 629 F C 2.092 177.788 175.800 -0.173 0.000 1.105 629 F CA 1.071 58.984 58.000 -0.145 0.000 1.239 629 F CB -0.561 38.363 39.000 -0.126 0.000 0.991 629 F HN -0.113 nan 8.300 nan 0.000 0.474 630 L N -0.484 120.522 121.223 -0.361 0.000 2.017 630 L HA -0.274 4.065 4.340 -0.002 0.000 0.208 630 L C 2.553 179.143 176.870 -0.466 0.000 1.073 630 L CA 1.532 56.101 54.840 -0.452 0.000 0.745 630 L CB -1.007 40.902 42.059 -0.251 0.000 0.894 630 L HN 0.243 nan 8.230 nan 0.000 0.432 631 C N -0.380 118.622 119.300 -0.496 0.000 2.449 631 C HA -0.092 4.367 4.460 -0.002 0.000 0.283 631 C C 1.904 176.301 174.990 -0.987 0.000 1.453 631 C CA 0.260 58.737 59.018 -0.902 0.000 1.779 631 C CB -0.983 26.136 27.740 -1.034 0.000 1.779 631 C HN 0.495 nan 8.230 nan 0.000 0.546 632 D N 0.190 120.225 120.400 -0.609 0.000 2.350 632 D HA 0.162 4.801 4.640 -0.002 0.000 0.213 632 D C 0.708 176.772 176.300 -0.395 0.000 1.031 632 D CA 0.121 53.849 54.000 -0.454 0.000 0.861 632 D CB -0.065 40.562 40.800 -0.290 0.000 0.926 632 D HN 0.424 nan 8.370 nan 0.000 0.520 633 L N 1.437 122.379 121.223 -0.467 0.000 2.525 633 L HA -0.019 4.320 4.340 -0.002 0.000 0.278 633 L C 0.792 177.539 176.870 -0.205 0.000 1.218 633 L CA 0.543 55.156 54.840 -0.378 0.000 0.878 633 L CB 0.434 42.252 42.059 -0.402 0.000 1.127 633 L HN -0.307 nan 8.230 nan 0.000 0.492 634 K N 3.777 124.091 120.400 -0.144 0.000 2.203 634 K HA 0.451 4.770 4.320 -0.002 0.000 0.251 634 K C -2.369 174.211 176.600 -0.034 0.000 0.944 634 K CA -2.209 54.040 56.287 -0.063 0.000 0.829 634 K CB 1.503 33.972 32.500 -0.052 0.000 1.125 634 K HN 0.155 nan 8.250 nan 0.000 0.430 635 P HA -0.034 nan 4.420 nan 0.000 0.262 635 P C 0.674 177.979 177.300 0.008 0.000 1.182 635 P CA 1.152 64.269 63.100 0.027 0.000 0.761 635 P CB 0.352 32.080 31.700 0.047 0.000 0.795 636 G N 1.891 110.695 108.800 0.006 0.000 2.279 636 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.223 636 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.223 636 G C 0.405 175.285 174.900 -0.033 0.000 1.015 636 G CA -0.105 44.992 45.100 -0.006 0.000 0.621 636 G HN 0.569 nan 8.290 nan 0.000 0.506 637 S N 1.784 117.450 115.700 -0.056 0.000 2.562 637 S HA 0.430 4.899 4.470 -0.002 0.000 0.281 637 S C 0.376 174.910 174.600 -0.110 0.000 1.333 637 S CA -0.044 58.110 58.200 -0.078 0.000 1.052 637 S CB 1.138 64.276 63.200 -0.104 0.000 0.884 637 S HN 0.531 nan 8.310 nan 0.000 0.506 638 E N 0.646 120.793 120.200 -0.088 0.000 2.349 638 E HA 0.504 4.853 4.350 -0.002 0.000 0.265 638 E C -0.657 175.874 176.600 -0.116 0.000 1.064 638 E CA -0.520 55.811 56.400 -0.115 0.000 0.886 638 E CB 1.280 30.924 29.700 -0.094 0.000 1.036 638 E HN 0.299 nan 8.360 nan 0.000 0.413 639 V N 1.536 121.334 119.914 -0.193 0.000 2.851 639 V HA 0.274 4.393 4.120 -0.002 0.000 0.307 639 V C -1.723 174.273 176.094 -0.163 0.000 1.129 639 V CA -0.830 61.366 62.300 -0.174 0.000 0.932 639 V CB 1.805 33.324 31.823 -0.506 0.000 1.024 639 V HN 0.569 nan 8.190 nan 0.000 0.426 640 K N 7.163 127.511 120.400 -0.087 0.000 2.262 640 K HA 0.618 4.937 4.320 -0.002 0.000 0.282 640 K C -0.879 175.703 176.600 -0.029 0.000 1.066 640 K CA -0.201 56.036 56.287 -0.082 0.000 0.901 640 K CB 1.470 33.928 32.500 -0.071 0.000 1.089 640 K HN 0.606 nan 8.250 nan 0.000 0.476 641 I N 2.076 122.633 120.570 -0.021 0.000 2.460 641 I HA 0.257 4.426 4.170 -0.002 0.000 0.298 641 I C 0.472 176.618 176.117 0.049 0.000 0.989 641 I CA -0.525 60.796 61.300 0.035 0.000 1.173 641 I CB 2.039 40.076 38.000 0.062 0.000 1.338 641 I HN 0.666 nan 8.210 nan 0.000 0.456 642 T N 1.164 115.782 114.554 0.108 0.000 2.907 642 T HA 0.913 5.262 4.350 -0.002 0.000 0.290 642 T C 0.038 174.848 174.700 0.183 0.000 1.066 642 T CA -0.099 62.107 62.100 0.175 0.000 1.012 642 T CB 1.935 70.886 68.868 0.139 0.000 1.184 642 T HN 1.217 nan 8.240 nan 0.000 0.522 643 G N 1.207 110.136 108.800 0.215 0.000 2.445 643 G HA2 0.056 4.015 3.960 -0.002 0.000 0.212 643 G HA3 0.056 4.015 3.960 -0.002 0.000 0.212 643 G C -2.949 172.073 174.900 0.204 0.000 1.217 643 G CA -0.335 44.865 45.100 0.165 0.000 1.002 643 G HN 0.882 nan 8.290 nan 0.000 0.574 644 P HA 0.509 nan 4.420 nan 0.000 0.274 644 P C 0.002 177.356 177.300 0.089 0.000 1.256 644 P CA 0.744 63.916 63.100 0.121 0.000 0.795 644 P CB 1.437 33.226 31.700 0.148 0.000 1.038 645 V N -4.536 115.420 119.914 0.070 0.000 3.078 645 V HA 0.941 5.060 4.120 -0.002 0.000 0.311 645 V C -0.310 175.814 176.094 0.050 0.000 1.138 645 V CA -0.265 62.068 62.300 0.055 0.000 1.007 645 V CB 1.073 32.924 31.823 0.047 0.000 1.045 645 V HN 1.071 nan 8.190 nan 0.000 0.432 646 G N 2.168 110.996 108.800 0.047 0.000 2.712 646 G HA2 0.004 3.963 3.960 -0.002 0.000 0.686 646 G HA3 0.004 3.963 3.960 -0.002 0.000 0.686 646 G C -0.551 174.385 174.900 0.060 0.000 1.181 646 G CA -0.044 45.087 45.100 0.051 0.000 0.762 646 G HN 1.234 nan 8.290 nan 0.000 0.641 647 K N 0.303 120.743 120.400 0.067 0.000 2.585 647 K HA 0.153 4.472 4.320 -0.002 0.000 0.210 647 K C 1.398 178.059 176.600 0.102 0.000 1.294 647 K CA 0.339 56.670 56.287 0.073 0.000 1.025 647 K CB 1.137 33.670 32.500 0.056 0.000 1.076 647 K HN 0.427 nan 8.250 nan 0.000 0.613 648 E N 1.359 121.626 120.200 0.112 0.000 2.072 648 E HA -0.024 4.325 4.350 -0.002 0.000 0.190 648 E C 1.232 177.972 176.600 0.233 0.000 0.982 648 E CA 1.360 57.845 56.400 0.142 0.000 0.803 648 E CB 0.226 29.995 29.700 0.116 0.000 0.755 648 E HN 0.025 nan 8.360 nan 0.000 0.453 649 M N 1.151 120.898 119.600 0.244 0.000 2.626 649 M HA 0.234 4.713 4.480 -0.002 0.000 0.262 649 M C -0.324 176.216 176.300 0.399 0.000 1.256 649 M CA -0.042 55.485 55.300 0.378 0.000 0.981 649 M CB -0.527 32.209 32.600 0.226 0.000 1.492 649 M HN 0.041 nan 8.290 nan 0.000 0.474 650 L N 0.756 122.142 121.223 0.272 0.000 2.439 650 L HA 0.276 4.615 4.340 -0.002 0.000 0.269 650 L C 0.686 177.544 176.870 -0.021 0.000 1.179 650 L CA -0.191 54.703 54.840 0.091 0.000 0.828 650 L CB 0.467 42.550 42.059 0.039 0.000 1.106 650 L HN 0.238 nan 8.230 nan 0.000 0.467 651 M N 2.565 121.897 119.600 -0.447 0.000 2.245 651 M HA 0.205 4.684 4.480 -0.002 0.000 0.330 651 M C -2.194 173.890 176.300 -0.360 0.000 1.098 651 M CA -1.413 53.458 55.300 -0.714 0.000 1.172 651 M CB 0.024 32.023 32.600 -1.002 0.000 1.467 651 M HN 0.241 nan 8.290 nan 0.000 0.454 652 P HA 0.120 nan 4.420 nan 0.000 0.275 652 P C -0.308 176.840 177.300 -0.253 0.000 1.228 652 P CA -0.117 62.707 63.100 -0.461 0.000 0.786 652 P CB 0.659 31.796 31.700 -0.939 0.000 0.927 653 K N 0.713 121.022 120.400 -0.152 0.000 2.057 653 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 653 K C 0.627 177.282 176.600 0.092 0.000 1.050 653 K CA 0.977 57.239 56.287 -0.042 0.000 0.935 653 K CB -0.319 32.175 32.500 -0.011 0.000 0.715 653 K HN 0.565 nan 8.250 nan 0.000 0.439 654 D N 1.558 121.989 120.400 0.052 0.000 2.451 654 D HA -0.044 4.595 4.640 -0.002 0.000 0.254 654 D C -1.692 174.686 176.300 0.129 0.000 1.204 654 D CA -1.404 52.646 54.000 0.084 0.000 0.896 654 D CB 1.083 41.934 40.800 0.086 0.000 1.136 654 D HN 0.065 nan 8.370 nan 0.000 0.499 655 P HA 0.025 nan 4.420 nan 0.000 0.249 655 P C -0.252 176.892 177.300 -0.261 0.000 1.229 655 P CA 0.387 63.388 63.100 -0.165 0.000 0.788 655 P CB 0.235 31.667 31.700 -0.446 0.000 1.072 656 N N -0.623 117.994 118.700 -0.138 0.000 2.171 656 N HA 0.214 4.953 4.740 -0.002 0.000 0.212 656 N C 0.547 176.033 175.510 -0.041 0.000 1.184 656 N CA -0.314 52.621 53.050 -0.193 0.000 0.888 656 N CB 0.372 38.786 38.487 -0.121 0.000 1.038 656 N HN 0.047 nan 8.380 nan 0.000 0.517 657 A N 0.430 123.315 122.820 0.107 0.000 2.386 657 A HA 0.321 4.640 4.320 -0.002 0.000 0.246 657 A C 0.299 178.076 177.584 0.321 0.000 1.089 657 A CA 0.292 52.473 52.037 0.241 0.000 0.790 657 A CB 0.197 19.347 19.000 0.250 0.000 1.042 657 A HN 0.104 nan 8.150 nan 0.000 0.497 658 T N 1.193 115.956 114.554 0.349 0.000 2.744 658 T HA 0.480 4.829 4.350 -0.002 0.000 0.291 658 T C -0.525 174.421 174.700 0.410 0.000 0.957 658 T CA -0.142 62.172 62.100 0.357 0.000 1.002 658 T CB 0.552 69.592 68.868 0.286 0.000 0.919 658 T HN 0.424 nan 8.240 nan 0.000 0.468 659 V N 5.961 126.113 119.914 0.395 0.000 2.326 659 V HA 0.435 4.554 4.120 -0.002 0.000 0.281 659 V C -0.020 176.247 176.094 0.289 0.000 1.015 659 V CA -0.787 61.733 62.300 0.367 0.000 0.823 659 V CB 0.869 32.855 31.823 0.272 0.000 1.009 659 V HN 0.807 nan 8.190 nan 0.000 0.436 660 I N 5.924 126.640 120.570 0.243 0.000 2.315 660 I HA 0.448 4.617 4.170 -0.002 0.000 0.291 660 I C -0.033 176.066 176.117 -0.031 0.000 1.006 660 I CA 0.011 61.380 61.300 0.115 0.000 1.265 660 I CB 1.284 39.312 38.000 0.047 0.000 1.387 660 I HN 0.470 nan 8.210 nan 0.000 0.475 661 M N 7.809 127.287 119.600 -0.203 0.000 2.181 661 M HA 0.497 4.976 4.480 -0.002 0.000 0.323 661 M C -1.150 174.859 176.300 -0.485 0.000 1.004 661 M CA -0.351 54.522 55.300 -0.712 0.000 0.941 661 M CB 1.651 33.489 32.600 -1.271 0.000 1.579 661 M HN 0.345 nan 8.290 nan 0.000 0.427 662 L N 3.028 124.038 121.223 -0.355 0.000 2.316 662 L HA 0.902 5.241 4.340 -0.002 0.000 0.280 662 L C 0.135 177.130 176.870 0.208 0.000 1.006 662 L CA -0.598 54.216 54.840 -0.043 0.000 0.836 662 L CB 1.510 43.509 42.059 -0.100 0.000 1.221 662 L HN 0.835 nan 8.230 nan 0.000 0.418 663 G N 0.854 109.821 108.800 0.278 0.000 2.619 663 G HA2 0.736 4.695 3.960 -0.002 0.000 0.296 663 G HA3 0.736 4.695 3.960 -0.002 0.000 0.296 663 G C -1.006 174.035 174.900 0.235 0.000 1.334 663 G CA -0.487 44.818 45.100 0.341 0.000 0.934 663 G HN 0.386 nan 8.290 nan 0.000 0.476 664 T N -1.380 113.284 114.554 0.182 0.000 2.841 664 T HA 0.698 5.047 4.350 -0.002 0.000 0.285 664 T C 0.987 175.771 174.700 0.140 0.000 0.991 664 T CA 0.469 62.660 62.100 0.153 0.000 0.966 664 T CB 1.296 70.226 68.868 0.103 0.000 0.962 664 T HN 2.371 nan 8.240 nan 0.000 0.438 665 G N 3.398 112.289 108.800 0.151 0.000 2.611 665 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.301 665 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.301 665 G C 1.196 176.186 174.900 0.151 0.000 1.233 665 G CA 1.334 46.515 45.100 0.136 0.000 0.993 665 G HN 1.906 nan 8.290 nan 0.000 0.553 666 T N -0.639 113.993 114.554 0.129 0.000 3.077 666 T HA 0.208 4.557 4.350 -0.002 0.000 0.269 666 T C 2.340 177.097 174.700 0.095 0.000 1.146 666 T CA 1.556 63.738 62.100 0.137 0.000 1.091 666 T CB -0.498 68.452 68.868 0.137 0.000 0.892 666 T HN 1.773 nan 8.240 nan 0.000 0.533 667 G N 1.170 110.014 108.800 0.073 0.000 2.535 667 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.218 667 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.218 667 G C 1.238 176.100 174.900 -0.062 0.000 1.122 667 G CA 0.434 45.532 45.100 -0.003 0.000 0.769 667 G HN 0.550 nan 8.290 nan 0.000 0.549 668 I N 1.365 121.997 120.570 0.104 0.000 2.493 668 I HA 0.053 4.222 4.170 -0.002 0.000 0.254 668 I C 2.843 178.982 176.117 0.037 0.000 1.160 668 I CA 0.779 62.198 61.300 0.199 0.000 1.445 668 I CB -0.317 37.937 38.000 0.424 0.000 1.086 668 I HN 0.183 nan 8.210 nan 0.000 0.433 669 A N 2.200 125.025 122.820 0.009 0.000 1.894 669 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 669 A C 0.124 177.602 177.584 -0.177 0.000 1.237 669 A CA 2.720 54.735 52.037 -0.038 0.000 0.660 669 A CB -2.560 16.430 19.000 -0.016 0.000 0.835 669 A HN 0.476 nan 8.150 nan 0.000 0.461 670 P HA -0.063 nan 4.420 nan 0.000 0.225 670 P C 0.894 177.853 177.300 -0.568 0.000 1.156 670 P CA 0.803 63.620 63.100 -0.473 0.000 0.787 670 P CB -0.190 31.140 31.700 -0.616 0.000 0.802 671 F N 0.582 120.335 119.950 -0.329 0.000 2.367 671 F HA 0.136 4.662 4.527 -0.002 0.000 0.298 671 F C 2.787 178.568 175.800 -0.032 0.000 1.094 671 F CA 0.128 57.923 58.000 -0.342 0.000 1.409 671 F CB -1.320 37.531 39.000 -0.248 0.000 1.064 671 F HN -0.134 nan 8.300 nan 0.000 0.528 672 R N -0.135 120.484 120.500 0.200 0.000 2.092 672 R HA -0.133 4.206 4.340 -0.002 0.000 0.231 672 R C 2.506 178.977 176.300 0.284 0.000 1.119 672 R CA 1.400 57.668 56.100 0.280 0.000 0.970 672 R CB -0.406 29.866 30.300 -0.046 0.000 0.864 672 R HN 0.200 nan 8.270 nan 0.000 0.440 673 S N -0.121 115.672 115.700 0.156 0.000 2.348 673 S HA -0.143 4.326 4.470 -0.002 0.000 0.221 673 S C 1.693 176.488 174.600 0.324 0.000 1.033 673 S CA 1.263 59.583 58.200 0.201 0.000 1.010 673 S CB -0.337 62.955 63.200 0.154 0.000 0.891 673 S HN 0.337 nan 8.310 nan 0.000 0.442 674 F N 1.887 121.854 119.950 0.029 0.000 2.043 674 F HA -0.084 4.442 4.527 -0.002 0.000 0.297 674 F C 2.223 177.972 175.800 -0.084 0.000 1.121 674 F CA 1.015 58.978 58.000 -0.061 0.000 1.199 674 F CB -1.196 37.755 39.000 -0.081 0.000 0.968 674 F HN 0.207 nan 8.300 nan 0.000 0.478 675 L N -2.460 118.877 121.223 0.189 0.000 2.083 675 L HA -0.246 4.093 4.340 -0.002 0.000 0.209 675 L C 2.371 179.198 176.870 -0.072 0.000 1.083 675 L CA 1.242 56.080 54.840 -0.003 0.000 0.752 675 L CB -0.797 41.248 42.059 -0.023 0.000 0.899 675 L HN 0.187 nan 8.230 nan 0.000 0.433 676 W N 0.673 121.959 121.300 -0.024 0.000 2.358 676 W HA -0.198 4.459 4.660 -0.004 0.000 0.303 676 W C 2.801 179.374 176.519 0.089 0.000 1.208 676 W CA 1.558 58.931 57.345 0.046 0.000 1.274 676 W CB -0.114 29.421 29.460 0.124 0.000 1.138 676 W HN 0.038 nan 8.180 nan 0.000 0.515 677 K N -0.285 120.265 120.400 0.250 0.000 2.097 677 K HA -0.158 4.161 4.320 -0.002 0.000 0.205 677 K C 1.887 178.553 176.600 0.110 0.000 1.050 677 K CA 1.447 57.853 56.287 0.200 0.000 0.938 677 K CB -0.298 32.219 32.500 0.029 0.000 0.718 677 K HN 0.116 nan 8.250 nan 0.000 0.442 678 M N -0.698 118.826 119.600 -0.127 0.000 2.123 678 M HA -0.048 4.431 4.480 -0.002 0.000 0.263 678 M C 1.259 177.232 176.300 -0.545 0.000 1.069 678 M CA 1.575 56.612 55.300 -0.439 0.000 1.133 678 M CB 0.017 31.978 32.600 -1.066 0.000 1.356 678 M HN 0.080 nan 8.290 nan 0.000 0.415 679 F N -2.490 117.350 119.950 -0.184 0.000 2.694 679 F HA 0.171 4.696 4.527 -0.003 0.000 0.292 679 F C 1.225 176.997 175.800 -0.046 0.000 1.121 679 F CA 0.085 57.957 58.000 -0.213 0.000 1.352 679 F CB 0.252 38.952 39.000 -0.499 0.000 1.107 679 F HN -0.054 nan 8.300 nan 0.000 0.597 680 F N 0.701 120.615 119.950 -0.060 0.000 2.653 680 F HA 0.323 4.851 4.527 0.000 0.000 0.304 680 F C 0.109 175.903 175.800 -0.010 0.000 1.092 680 F CA -0.593 57.313 58.000 -0.156 0.000 1.279 680 F CB -0.537 38.114 39.000 -0.582 0.000 1.044 680 F HN -0.097 nan 8.300 nan 0.000 0.564 681 E N -0.164 120.163 120.200 0.212 0.000 2.340 681 E HA 0.350 4.699 4.350 -0.002 0.000 0.273 681 E C -0.680 175.917 176.600 -0.005 0.000 0.891 681 E CA -0.854 55.611 56.400 0.107 0.000 0.757 681 E CB 2.730 32.565 29.700 0.225 0.000 1.231 681 E HN -0.126 nan 8.360 nan 0.000 0.439 682 K N 2.112 122.404 120.400 -0.180 0.000 2.339 682 K HA 0.377 4.696 4.320 -0.002 0.000 0.264 682 K C -1.361 175.038 176.600 -0.335 0.000 0.986 682 K CA -0.479 55.719 56.287 -0.147 0.000 0.866 682 K CB 0.803 33.261 32.500 -0.070 0.000 1.103 682 K HN 0.496 nan 8.250 nan 0.000 0.441 683 H N 0.500 119.617 119.070 0.079 0.000 2.524 683 H HA 0.045 4.601 4.556 -0.001 0.000 0.353 683 H C 0.893 176.259 175.328 0.063 0.000 1.136 683 H CA -0.639 55.455 56.048 0.078 0.000 1.193 683 H CB 1.986 31.816 29.762 0.113 0.000 1.558 683 H HN 0.635 nan 8.280 nan 0.000 0.515 684 E N 1.448 121.736 120.200 0.146 0.000 2.072 684 E HA -0.179 4.170 4.350 -0.002 0.000 0.190 684 E C 0.573 177.232 176.600 0.099 0.000 0.982 684 E CA 1.359 57.813 56.400 0.089 0.000 0.803 684 E CB 0.082 29.817 29.700 0.058 0.000 0.755 684 E HN 0.762 nan 8.360 nan 0.000 0.453 685 D N -0.418 120.058 120.400 0.127 0.000 2.363 685 D HA -0.136 4.503 4.640 -0.002 0.000 0.226 685 D C -0.326 176.089 176.300 0.192 0.000 1.020 685 D CA 0.176 54.244 54.000 0.114 0.000 0.892 685 D CB -0.063 40.783 40.800 0.077 0.000 0.900 685 D HN 0.310 nan 8.370 nan 0.000 0.531 686 Y N 0.185 120.510 120.300 0.042 0.000 2.282 686 Y HA 0.222 4.771 4.550 -0.002 0.000 0.317 686 Y C -1.898 174.039 175.900 0.063 0.000 1.236 686 Y CA -0.778 57.336 58.100 0.024 0.000 1.134 686 Y CB 1.133 39.573 38.460 -0.032 0.000 1.267 686 Y HN -0.280 nan 8.280 nan 0.000 0.410 687 Q N 6.540 126.132 119.800 -0.346 0.000 2.303 687 Q HA 0.271 4.610 4.340 -0.002 0.000 0.267 687 Q C -1.443 174.258 176.000 -0.498 0.000 1.011 687 Q CA -0.720 54.911 55.803 -0.288 0.000 0.740 687 Q CB 2.088 30.752 28.738 -0.123 0.000 1.250 687 Q HN 0.740 nan 8.270 nan 0.000 0.458 688 F N 3.395 122.955 119.950 -0.649 0.000 2.504 688 F HA 0.160 4.686 4.527 -0.002 0.000 0.369 688 F C 0.773 176.393 175.800 -0.302 0.000 1.082 688 F CA 0.644 58.310 58.000 -0.558 0.000 1.216 688 F CB 0.503 39.194 39.000 -0.514 0.000 1.108 688 F HN 0.422 nan 8.300 nan 0.000 0.554 689 N N 3.196 121.272 118.700 -1.040 0.000 2.167 689 N HA 0.167 4.906 4.740 -0.002 0.000 0.234 689 N C 0.373 175.406 175.510 -0.795 0.000 1.312 689 N CA 0.262 52.891 53.050 -0.703 0.000 0.861 689 N CB 0.732 38.997 38.487 -0.370 0.000 1.217 689 N HN 0.777 nan 8.380 nan 0.000 0.504 690 G N 0.290 108.205 108.800 -1.475 0.000 2.509 690 G HA2 0.417 4.376 3.960 -0.002 0.000 0.269 690 G HA3 0.417 4.376 3.960 -0.002 0.000 0.269 690 G C -0.686 174.073 174.900 -0.236 0.000 1.416 690 G CA -0.300 44.398 45.100 -0.671 0.000 1.052 690 G HN 0.146 nan 8.290 nan 0.000 0.542 691 L N 0.193 121.540 121.223 0.206 0.000 2.287 691 L HA 0.755 5.094 4.340 -0.002 0.000 0.287 691 L C 0.165 177.361 176.870 0.544 0.000 1.022 691 L CA -0.731 54.313 54.840 0.341 0.000 0.814 691 L CB 1.083 43.262 42.059 0.200 0.000 1.217 691 L HN 0.591 nan 8.230 nan 0.000 0.420 692 A N 5.231 128.407 122.820 0.594 0.000 2.287 692 A HA 0.613 4.932 4.320 -0.002 0.000 0.317 692 A C -1.730 176.102 177.584 0.413 0.000 1.220 692 A CA -0.439 51.900 52.037 0.505 0.000 0.835 692 A CB 0.448 19.785 19.000 0.562 0.000 1.180 692 A HN 0.753 nan 8.150 nan 0.000 0.500 693 W N 4.312 125.656 121.300 0.072 0.000 2.499 693 W HA 0.559 5.218 4.660 -0.002 0.000 0.320 693 W C -2.100 174.288 176.519 -0.217 0.000 1.010 693 W CA -1.533 55.714 57.345 -0.163 0.000 1.267 693 W CB 1.558 30.939 29.460 -0.131 0.000 1.316 693 W HN 0.545 nan 8.180 nan 0.000 0.431 694 L N 6.589 127.819 121.223 0.012 0.000 2.307 694 L HA 0.651 4.990 4.340 -0.002 0.000 0.284 694 L C -1.673 174.990 176.870 -0.346 0.000 1.023 694 L CA -0.228 54.509 54.840 -0.172 0.000 0.810 694 L CB 0.807 42.753 42.059 -0.188 0.000 1.231 694 L HN 0.189 nan 8.230 nan 0.000 0.423 695 F N 6.089 125.934 119.950 -0.175 0.000 2.460 695 F HA 0.571 5.097 4.527 -0.002 0.000 0.341 695 F C -0.649 175.152 175.800 0.003 0.000 1.130 695 F CA -0.543 57.392 58.000 -0.108 0.000 0.962 695 F CB 1.851 40.757 39.000 -0.157 0.000 1.171 695 F HN 0.334 nan 8.300 nan 0.000 0.436 696 L N 3.623 124.998 121.223 0.253 0.000 2.376 696 L HA 0.838 5.177 4.340 -0.002 0.000 0.275 696 L C -0.394 176.691 176.870 0.358 0.000 0.987 696 L CA -0.280 54.757 54.840 0.330 0.000 0.828 696 L CB 1.633 43.942 42.059 0.418 0.000 1.249 696 L HN 0.572 nan 8.230 nan 0.000 0.409 697 G N 4.935 113.905 108.800 0.283 0.000 2.335 697 G HA2 0.603 4.562 3.960 -0.002 0.000 0.314 697 G HA3 0.603 4.562 3.960 -0.002 0.000 0.314 697 G C -0.969 174.058 174.900 0.212 0.000 1.129 697 G CA -0.152 45.100 45.100 0.254 0.000 0.912 697 G HN 0.874 nan 8.290 nan 0.000 0.443 698 V N 0.511 120.534 119.914 0.182 0.000 3.141 698 V HA 0.750 4.869 4.120 -0.002 0.000 0.312 698 V C -2.043 174.120 176.094 0.115 0.000 1.157 698 V CA -2.077 60.300 62.300 0.128 0.000 1.041 698 V CB 2.401 34.270 31.823 0.077 0.000 1.071 698 V HN 0.435 nan 8.190 nan 0.000 0.441 699 P HA 0.096 nan 4.420 nan 0.000 0.220 699 P C 0.544 177.870 177.300 0.045 0.000 1.154 699 P CA 1.455 64.604 63.100 0.083 0.000 0.830 699 P CB 0.318 32.066 31.700 0.080 0.000 0.803 700 T N -5.007 109.560 114.554 0.022 0.000 2.887 700 T HA 0.422 4.771 4.350 -0.002 0.000 0.292 700 T C 1.012 175.694 174.700 -0.031 0.000 1.087 700 T CA -0.422 61.677 62.100 -0.001 0.000 1.009 700 T CB 1.268 70.135 68.868 -0.002 0.000 1.203 700 T HN -0.276 nan 8.240 nan 0.000 0.518 701 S N 0.638 116.312 115.700 -0.044 0.000 2.423 701 S HA -0.060 4.409 4.470 -0.002 0.000 0.231 701 S C 2.144 176.690 174.600 -0.090 0.000 1.014 701 S CA 1.321 59.473 58.200 -0.081 0.000 0.965 701 S CB -0.559 62.604 63.200 -0.063 0.000 0.785 701 S HN 0.918 nan 8.310 nan 0.000 0.495 702 S N 0.780 116.441 115.700 -0.064 0.000 2.555 702 S HA 0.101 4.570 4.470 -0.002 0.000 0.230 702 S C 1.302 175.856 174.600 -0.076 0.000 0.978 702 S CA 0.407 58.566 58.200 -0.068 0.000 0.934 702 S CB -0.119 63.051 63.200 -0.049 0.000 0.766 702 S HN 0.290 nan 8.310 nan 0.000 0.533 703 S N 0.882 116.542 115.700 -0.066 0.000 2.557 703 S HA 0.394 4.862 4.470 -0.002 0.000 0.223 703 S C 0.331 174.888 174.600 -0.070 0.000 0.969 703 S CA -0.462 57.707 58.200 -0.052 0.000 0.927 703 S CB -0.179 63.015 63.200 -0.010 0.000 0.806 703 S HN 0.422 nan 8.310 nan 0.000 0.489 704 L N 2.271 123.418 121.223 -0.126 0.000 2.456 704 L HA 0.251 4.590 4.340 -0.002 0.000 0.272 704 L C -0.412 176.378 176.870 -0.133 0.000 1.189 704 L CA 0.178 54.913 54.840 -0.175 0.000 0.846 704 L CB 0.406 42.266 42.059 -0.332 0.000 1.111 704 L HN 0.139 nan 8.230 nan 0.000 0.475 705 L N 4.440 125.638 121.223 -0.041 0.000 2.333 705 L HA 0.302 4.641 4.340 -0.002 0.000 0.280 705 L C -0.618 176.216 176.870 -0.060 0.000 1.004 705 L CA -0.778 53.964 54.840 -0.163 0.000 0.820 705 L CB 1.042 43.058 42.059 -0.071 0.000 1.247 705 L HN 0.559 nan 8.230 nan 0.000 0.416 706 Y N 0.720 120.948 120.300 -0.120 0.000 4.409 706 Y HA -0.350 4.199 4.550 -0.002 0.000 0.228 706 Y C 1.793 177.431 175.900 -0.435 0.000 1.108 706 Y CA 1.030 58.906 58.100 -0.372 0.000 1.955 706 Y CB -1.798 36.264 38.460 -0.665 0.000 1.615 706 Y HN 0.663 nan 8.280 nan 0.000 0.665 707 K N 1.068 121.473 120.400 0.009 0.000 2.059 707 K HA -0.312 4.007 4.320 -0.002 0.000 0.212 707 K C 1.990 178.698 176.600 0.180 0.000 1.050 707 K CA 2.126 58.546 56.287 0.222 0.000 0.927 707 K CB -0.195 32.347 32.500 0.071 0.000 0.714 707 K HN 0.676 nan 8.250 nan 0.000 0.447 708 E N 0.334 120.576 120.200 0.071 0.000 2.077 708 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 708 E C 1.725 178.389 176.600 0.108 0.000 0.989 708 E CA 1.476 57.925 56.400 0.082 0.000 0.800 708 E CB 0.067 29.793 29.700 0.044 0.000 0.746 708 E HN 0.423 nan 8.360 nan 0.000 0.452 709 E N -0.515 119.721 120.200 0.059 0.000 2.047 709 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 709 E C 1.914 178.605 176.600 0.152 0.000 0.987 709 E CA 1.088 57.561 56.400 0.121 0.000 0.799 709 E CB -0.151 29.599 29.700 0.083 0.000 0.752 709 E HN 0.296 nan 8.360 nan 0.000 0.449 710 F N 1.573 121.660 119.950 0.228 0.000 2.216 710 F HA -0.118 4.408 4.527 -0.001 0.000 0.300 710 F C 2.091 178.020 175.800 0.214 0.000 1.085 710 F CA 0.953 59.086 58.000 0.221 0.000 1.326 710 F CB -0.662 38.539 39.000 0.335 0.000 1.027 710 F HN 0.036 nan 8.300 nan 0.000 0.497 711 E N 0.020 120.426 120.200 0.344 0.000 2.150 711 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 711 E C 2.128 178.827 176.600 0.164 0.000 0.985 711 E CA 0.862 57.393 56.400 0.218 0.000 0.814 711 E CB -0.126 29.681 29.700 0.178 0.000 0.752 711 E HN 0.379 nan 8.360 nan 0.000 0.466 712 K N 0.162 120.674 120.400 0.187 0.000 2.097 712 K HA -0.047 4.272 4.320 -0.002 0.000 0.205 712 K C 2.106 178.815 176.600 0.182 0.000 1.050 712 K CA 0.976 57.377 56.287 0.191 0.000 0.938 712 K CB 0.001 32.658 32.500 0.261 0.000 0.718 712 K HN 0.125 nan 8.250 nan 0.000 0.442 713 M N 0.469 120.109 119.600 0.066 0.000 2.175 713 M HA -0.167 4.311 4.480 -0.002 0.000 0.264 713 M C 2.140 178.346 176.300 -0.157 0.000 1.063 713 M CA 1.327 56.449 55.300 -0.296 0.000 1.119 713 M CB -0.090 32.001 32.600 -0.848 0.000 1.377 713 M HN -0.107 nan 8.290 nan 0.000 0.415 714 K N 0.970 121.436 120.400 0.110 0.000 2.025 714 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 714 K C 1.698 178.295 176.600 -0.005 0.000 1.049 714 K CA 1.723 58.055 56.287 0.075 0.000 0.933 714 K CB -0.303 32.209 32.500 0.020 0.000 0.714 714 K HN 0.374 nan 8.250 nan 0.000 0.438 715 E N 0.518 120.732 120.200 0.023 0.000 2.077 715 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 715 E C 1.638 178.246 176.600 0.013 0.000 0.989 715 E CA 1.669 58.079 56.400 0.017 0.000 0.800 715 E CB -0.106 29.615 29.700 0.036 0.000 0.746 715 E HN 0.471 nan 8.360 nan 0.000 0.452 716 K N -0.637 119.778 120.400 0.025 0.000 2.305 716 K HA 0.114 4.433 4.320 -0.002 0.000 0.199 716 K C 0.427 177.040 176.600 0.021 0.000 1.047 716 K CA 0.958 57.267 56.287 0.038 0.000 0.976 716 K CB 0.519 33.077 32.500 0.096 0.000 0.765 716 K HN 0.056 nan 8.250 nan 0.000 0.474 717 A N 2.204 125.000 122.820 -0.040 0.000 3.317 717 A HA 0.302 4.621 4.320 -0.002 0.000 0.307 717 A C -2.152 175.400 177.584 -0.052 0.000 1.003 717 A CA -1.159 50.860 52.037 -0.030 0.000 0.882 717 A CB 0.770 19.722 19.000 -0.080 0.000 1.136 717 A HN 0.123 nan 8.150 nan 0.000 0.488 718 P HA -0.153 nan 4.420 nan 0.000 0.222 718 P C 0.789 178.038 177.300 -0.084 0.000 1.147 718 P CA 1.132 64.191 63.100 -0.070 0.000 0.790 718 P CB 0.568 32.236 31.700 -0.053 0.000 0.780 719 E N 1.271 121.444 120.200 -0.045 0.000 2.004 719 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 719 E C 1.464 178.037 176.600 -0.044 0.000 0.987 719 E CA 1.156 57.527 56.400 -0.048 0.000 0.822 719 E CB -1.019 28.669 29.700 -0.021 0.000 0.779 719 E HN 0.421 nan 8.360 nan 0.000 0.458 720 N N 0.504 119.232 118.700 0.046 0.000 2.421 720 N HA -0.048 4.691 4.740 -0.002 0.000 0.201 720 N C -0.465 175.219 175.510 0.290 0.000 1.198 720 N CA 0.014 53.155 53.050 0.150 0.000 0.838 720 N CB -0.316 38.290 38.487 0.198 0.000 1.011 720 N HN -0.041 nan 8.380 nan 0.000 0.463 721 F N 1.311 121.180 119.950 -0.135 0.000 2.499 721 F HA 0.495 5.021 4.527 -0.001 0.000 0.333 721 F C -0.680 174.909 175.800 -0.352 0.000 1.138 721 F CA -1.441 56.393 58.000 -0.276 0.000 0.945 721 F CB 1.185 39.749 39.000 -0.727 0.000 1.181 721 F HN -0.186 nan 8.300 nan 0.000 0.435 722 R N 5.462 125.398 120.500 -0.941 0.000 2.514 722 R HA 0.730 5.069 4.340 -0.002 0.000 0.301 722 R C -1.846 173.703 176.300 -1.252 0.000 0.962 722 R CA -1.255 54.159 56.100 -1.143 0.000 0.882 722 R CB 2.456 31.837 30.300 -1.531 0.000 1.143 722 R HN 0.609 nan 8.270 nan 0.000 0.452 723 L N 2.053 122.651 121.223 -1.042 0.000 2.409 723 L HA 0.473 4.812 4.340 -0.002 0.000 0.272 723 L C -1.514 174.939 176.870 -0.694 0.000 0.980 723 L CA -0.159 54.143 54.840 -0.897 0.000 0.826 723 L CB 2.051 43.576 42.059 -0.890 0.000 1.268 723 L HN 0.565 nan 8.230 nan 0.000 0.407 724 D N 4.602 124.600 120.400 -0.670 0.000 2.863 724 D HA 0.362 5.001 4.640 -0.002 0.000 0.245 724 D C -1.335 174.797 176.300 -0.281 0.000 1.211 724 D CA -0.015 53.733 54.000 -0.418 0.000 0.888 724 D CB 1.767 42.381 40.800 -0.310 0.000 1.483 724 D HN 0.193 nan 8.370 nan 0.000 0.533 725 F N 1.006 121.001 119.950 0.075 0.000 2.422 725 F HA 0.553 5.079 4.527 -0.002 0.000 0.333 725 F C 0.654 176.543 175.800 0.149 0.000 1.095 725 F CA -1.030 57.041 58.000 0.118 0.000 1.038 725 F CB 1.739 40.801 39.000 0.104 0.000 1.156 725 F HN 0.270 nan 8.300 nan 0.000 0.483 726 A N 2.697 125.740 122.820 0.372 0.000 2.709 726 A HA 0.607 4.926 4.320 -0.002 0.000 0.332 726 A C -1.199 176.506 177.584 0.202 0.000 1.241 726 A CA -0.527 51.666 52.037 0.261 0.000 0.782 726 A CB -0.019 19.138 19.000 0.262 0.000 1.109 726 A HN 0.493 nan 8.150 nan 0.000 0.472 727 V N 3.484 123.486 119.914 0.146 0.000 2.313 727 V HA 0.053 4.171 4.120 -0.002 0.000 0.252 727 V C 1.759 177.878 176.094 0.040 0.000 1.112 727 V CA 0.709 63.060 62.300 0.085 0.000 0.984 727 V CB -0.129 31.723 31.823 0.048 0.000 1.157 727 V HN 1.065 nan 8.190 nan 0.000 0.493 728 S N 4.688 120.413 115.700 0.042 0.000 2.402 728 S HA -0.232 4.237 4.470 -0.002 0.000 0.233 728 S C 1.667 176.211 174.600 -0.094 0.000 1.030 728 S CA 1.265 59.415 58.200 -0.084 0.000 1.003 728 S CB -0.235 62.971 63.200 0.009 0.000 0.813 728 S HN 0.693 nan 8.310 nan 0.000 0.477 729 R N 0.617 121.107 120.500 -0.016 0.000 2.334 729 R HA 0.345 4.684 4.340 -0.002 0.000 0.216 729 R C 1.354 177.646 176.300 -0.014 0.000 0.905 729 R CA 0.493 56.584 56.100 -0.014 0.000 1.064 729 R CB 0.207 30.517 30.300 0.016 0.000 1.046 729 R HN 0.605 nan 8.270 nan 0.000 0.508 730 E N -0.990 119.203 120.200 -0.013 0.000 2.603 730 E HA 0.101 4.450 4.350 -0.002 0.000 0.224 730 E C -0.295 176.302 176.600 -0.006 0.000 0.896 730 E CA 0.073 56.469 56.400 -0.006 0.000 1.224 730 E CB 1.028 30.729 29.700 0.001 0.000 1.206 730 E HN 0.159 nan 8.360 nan 0.000 0.576 731 Q N 0.674 120.466 119.800 -0.013 0.000 2.413 731 Q HA 0.641 4.980 4.340 -0.002 0.000 0.276 731 Q C -1.292 174.687 176.000 -0.035 0.000 1.099 731 Q CA -0.704 55.095 55.803 -0.007 0.000 0.814 731 Q CB 3.557 32.309 28.738 0.023 0.000 1.379 731 Q HN -0.146 nan 8.270 nan 0.000 0.436 732 V N 1.843 121.742 119.914 -0.025 0.000 3.012 732 V HA 0.325 4.444 4.120 -0.002 0.000 0.307 732 V C -1.040 175.041 176.094 -0.022 0.000 1.166 732 V CA -0.807 61.470 62.300 -0.038 0.000 0.974 732 V CB 2.447 34.249 31.823 -0.035 0.000 1.040 732 V HN 0.965 nan 8.190 nan 0.000 0.428 733 N N 1.801 120.486 118.700 -0.025 0.000 2.366 733 N HA 0.197 4.936 4.740 -0.002 0.000 0.277 733 N C 0.476 175.976 175.510 -0.018 0.000 1.275 733 N CA -0.325 52.714 53.050 -0.018 0.000 0.964 733 N CB 0.269 38.744 38.487 -0.019 0.000 1.167 733 N HN 0.508 nan 8.380 nan 0.000 0.568 734 D N -0.543 119.846 120.400 -0.017 0.000 2.218 734 D HA -0.098 4.541 4.640 -0.002 0.000 0.204 734 D C 0.794 177.086 176.300 -0.014 0.000 0.976 734 D CA 1.260 55.251 54.000 -0.015 0.000 0.853 734 D CB -0.052 40.739 40.800 -0.015 0.000 0.939 734 D HN 0.596 nan 8.370 nan 0.000 0.481 735 K N -0.369 120.021 120.400 -0.016 0.000 2.525 735 K HA 0.160 4.479 4.320 -0.002 0.000 0.192 735 K C 1.107 177.698 176.600 -0.015 0.000 1.029 735 K CA 0.480 56.759 56.287 -0.014 0.000 1.029 735 K CB 0.454 32.946 32.500 -0.013 0.000 0.814 735 K HN 0.102 nan 8.250 nan 0.000 0.503 736 G N 2.221 111.010 108.800 -0.018 0.000 2.147 736 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.244 736 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.244 736 G C -0.577 174.304 174.900 -0.031 0.000 1.005 736 G CA -0.107 44.980 45.100 -0.022 0.000 0.713 736 G HN 0.411 nan 8.290 nan 0.000 0.515 737 E N 0.491 120.670 120.200 -0.035 0.000 2.227 737 E HA 0.371 4.720 4.350 -0.002 0.000 0.282 737 E C 0.454 176.996 176.600 -0.096 0.000 1.015 737 E CA -0.710 55.661 56.400 -0.049 0.000 0.823 737 E CB 1.225 30.909 29.700 -0.027 0.000 1.081 737 E HN 0.234 nan 8.360 nan 0.000 0.396 738 K N 2.039 122.338 120.400 -0.168 0.000 2.550 738 K HA -0.087 4.232 4.320 -0.002 0.000 0.280 738 K C 0.136 176.528 176.600 -0.345 0.000 0.987 738 K CA 0.207 56.306 56.287 -0.315 0.000 1.048 738 K CB 0.294 32.450 32.500 -0.572 0.000 0.879 738 K HN 0.321 nan 8.250 nan 0.000 0.491 739 M N 5.640 125.096 119.600 -0.240 0.000 3.254 739 M HA 0.087 4.566 4.480 -0.002 0.000 0.257 739 M C -1.334 174.930 176.300 -0.061 0.000 1.490 739 M CA 0.269 55.508 55.300 -0.103 0.000 1.620 739 M CB -0.465 32.131 32.600 -0.005 0.000 1.157 739 M HN 0.302 nan 8.290 nan 0.000 0.541 740 Y N 1.159 121.494 120.300 0.058 0.000 2.344 740 Y HA 0.223 4.772 4.550 -0.002 0.000 0.330 740 Y C 1.484 177.424 175.900 0.067 0.000 1.330 740 Y CA -0.623 57.514 58.100 0.061 0.000 1.479 740 Y CB 0.239 38.723 38.460 0.041 0.000 1.428 740 Y HN 0.511 nan 8.280 nan 0.000 0.544 741 I N 0.642 121.367 120.570 0.258 0.000 2.208 741 I HA -0.328 3.841 4.170 -0.002 0.000 0.245 741 I C 2.210 178.342 176.117 0.025 0.000 1.097 741 I CA 1.425 62.809 61.300 0.141 0.000 1.363 741 I CB -0.169 37.894 38.000 0.105 0.000 1.051 741 I HN 0.704 nan 8.210 nan 0.000 0.413 742 Q N -0.476 119.344 119.800 0.033 0.000 2.224 742 Q HA -0.160 4.179 4.340 -0.002 0.000 0.203 742 Q C 1.881 177.878 176.000 -0.005 0.000 0.970 742 Q CA 1.987 57.774 55.803 -0.027 0.000 0.865 742 Q CB -1.272 27.468 28.738 0.004 0.000 0.922 742 Q HN 0.419 nan 8.270 nan 0.000 0.445 743 T N 1.404 115.995 114.554 0.062 0.000 2.821 743 T HA -0.104 4.245 4.350 -0.002 0.000 0.267 743 T C 1.825 176.555 174.700 0.049 0.000 1.046 743 T CA 1.552 63.681 62.100 0.048 0.000 1.139 743 T CB -0.113 68.786 68.868 0.051 0.000 0.871 743 T HN 0.239 nan 8.240 nan 0.000 0.454 744 R N 1.128 121.688 120.500 0.100 0.000 2.090 744 R HA 0.208 4.547 4.340 -0.002 0.000 0.228 744 R C 2.215 178.660 176.300 0.242 0.000 1.110 744 R CA 1.269 57.489 56.100 0.201 0.000 0.973 744 R CB -0.589 29.912 30.300 0.335 0.000 0.869 744 R HN 0.372 nan 8.270 nan 0.000 0.440 745 M N -0.438 119.156 119.600 -0.009 0.000 2.229 745 M HA -0.012 4.467 4.480 -0.002 0.000 0.264 745 M C 2.131 178.417 176.300 -0.024 0.000 1.063 745 M CA 1.641 56.819 55.300 -0.203 0.000 1.114 745 M CB -0.196 32.090 32.600 -0.524 0.000 1.387 745 M HN 0.286 nan 8.290 nan 0.000 0.420 746 A N 0.147 122.946 122.820 -0.034 0.000 2.019 746 A HA -0.185 4.134 4.320 -0.002 0.000 0.219 746 A C 1.952 179.513 177.584 -0.038 0.000 1.164 746 A CA 1.330 53.344 52.037 -0.039 0.000 0.644 746 A CB -0.591 18.385 19.000 -0.040 0.000 0.805 746 A HN 0.594 nan 8.150 nan 0.000 0.449 747 Q N -2.119 117.639 119.800 -0.071 0.000 2.436 747 Q HA -0.075 4.264 4.340 -0.002 0.000 0.209 747 Q C 0.014 175.800 176.000 -0.357 0.000 0.965 747 Q CA 0.873 56.532 55.803 -0.241 0.000 0.910 747 Q CB -0.045 28.475 28.738 -0.362 0.000 0.980 747 Q HN 0.899 nan 8.270 nan 0.000 0.491 748 Y N -1.845 118.528 120.300 0.122 0.000 2.719 748 Y HA 0.387 4.936 4.550 -0.002 0.000 0.251 748 Y C 1.458 177.421 175.900 0.106 0.000 1.159 748 Y CA -0.256 57.955 58.100 0.185 0.000 1.166 748 Y CB 0.150 38.819 38.460 0.349 0.000 1.219 748 Y HN 0.028 nan 8.280 nan 0.000 0.551 749 A N 0.242 123.144 122.820 0.136 0.000 1.986 749 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 749 A C 2.106 179.772 177.584 0.137 0.000 1.171 749 A CA 2.016 54.097 52.037 0.073 0.000 0.640 749 A CB -0.118 18.878 19.000 -0.008 0.000 0.811 749 A HN 0.345 nan 8.150 nan 0.000 0.451 750 E N 0.005 120.302 120.200 0.162 0.000 2.015 750 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 750 E C 1.941 178.682 176.600 0.234 0.000 0.991 750 E CA 1.544 58.061 56.400 0.194 0.000 0.802 750 E CB -0.528 29.264 29.700 0.152 0.000 0.759 750 E HN 0.755 nan 8.360 nan 0.000 0.447 751 E N 1.278 121.632 120.200 0.257 0.000 2.058 751 E HA -0.144 4.204 4.350 -0.002 0.000 0.194 751 E C 2.321 179.086 176.600 0.274 0.000 0.997 751 E CA 0.805 57.377 56.400 0.286 0.000 0.801 751 E CB -0.353 29.599 29.700 0.420 0.000 0.746 751 E HN 0.150 nan 8.360 nan 0.000 0.450 752 L N -0.178 121.194 121.223 0.248 0.000 2.046 752 L HA -0.156 4.182 4.340 -0.002 0.000 0.208 752 L C 2.423 179.433 176.870 0.233 0.000 1.077 752 L CA 1.214 56.153 54.840 0.165 0.000 0.747 752 L CB -0.477 41.598 42.059 0.027 0.000 0.896 752 L HN 0.424 nan 8.230 nan 0.000 0.432 753 W N 1.166 122.493 121.300 0.044 0.000 2.388 753 W HA -0.179 4.480 4.660 -0.002 0.000 0.294 753 W C 2.223 178.797 176.519 0.091 0.000 1.212 753 W CA 0.897 58.268 57.345 0.044 0.000 1.271 753 W CB 0.158 29.613 29.460 -0.008 0.000 1.126 753 W HN 0.165 nan 8.180 nan 0.000 0.535 754 E N 1.037 121.206 120.200 -0.052 0.000 2.058 754 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 754 E C 2.268 178.801 176.600 -0.112 0.000 0.997 754 E CA 1.585 57.893 56.400 -0.154 0.000 0.801 754 E CB -0.970 28.731 29.700 0.001 0.000 0.746 754 E HN 0.427 nan 8.360 nan 0.000 0.450 755 L N 0.316 121.559 121.223 0.033 0.000 2.017 755 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 755 L C 2.654 179.565 176.870 0.069 0.000 1.073 755 L CA 0.839 55.730 54.840 0.085 0.000 0.745 755 L CB -0.487 41.681 42.059 0.181 0.000 0.894 755 L HN 0.113 nan 8.230 nan 0.000 0.432 756 L N -0.290 120.995 121.223 0.103 0.000 2.261 756 L HA -0.230 4.109 4.340 -0.002 0.000 0.216 756 L C 2.443 179.395 176.870 0.138 0.000 1.114 756 L CA 1.243 56.211 54.840 0.213 0.000 0.777 756 L CB -0.369 41.981 42.059 0.486 0.000 0.910 756 L HN 0.252 nan 8.230 nan 0.000 0.440 757 K N -0.268 120.021 120.400 -0.186 0.000 2.366 757 K HA -0.010 4.309 4.320 -0.002 0.000 0.198 757 K C 0.640 177.208 176.600 -0.052 0.000 1.044 757 K CA 0.333 56.480 56.287 -0.233 0.000 0.973 757 K CB 0.189 32.332 32.500 -0.595 0.000 0.767 757 K HN 0.299 nan 8.250 nan 0.000 0.475 758 K N 0.846 121.232 120.400 -0.022 0.000 2.132 758 K HA 0.020 4.339 4.320 -0.002 0.000 0.240 758 K C 0.400 177.019 176.600 0.032 0.000 1.036 758 K CA 0.003 56.296 56.287 0.011 0.000 0.888 758 K CB 0.458 32.976 32.500 0.031 0.000 1.071 758 K HN -0.024 nan 8.250 nan 0.000 0.502 759 D N 0.462 120.881 120.400 0.031 0.000 2.367 759 D HA -0.068 4.570 4.640 -0.002 0.000 0.207 759 D C 0.489 176.804 176.300 0.025 0.000 1.034 759 D CA 0.532 54.542 54.000 0.018 0.000 0.861 759 D CB 0.135 40.950 40.800 0.025 0.000 0.943 759 D HN 0.481 nan 8.370 nan 0.000 0.515 760 N N 0.588 119.342 118.700 0.089 0.000 2.251 760 N HA -0.020 4.719 4.740 -0.002 0.000 0.217 760 N C -0.329 175.359 175.510 0.297 0.000 1.124 760 N CA -0.097 53.078 53.050 0.209 0.000 0.843 760 N CB 0.070 38.674 38.487 0.195 0.000 1.024 760 N HN -0.264 nan 8.380 nan 0.000 0.501 761 T N 1.423 116.064 114.554 0.145 0.000 2.744 761 T HA 0.404 4.753 4.350 -0.002 0.000 0.291 761 T C -0.900 173.851 174.700 0.086 0.000 0.957 761 T CA -0.182 62.039 62.100 0.202 0.000 1.002 761 T CB 0.266 69.222 68.868 0.147 0.000 0.919 761 T HN 0.002 nan 8.240 nan 0.000 0.468 762 F N 2.068 122.090 119.950 0.121 0.000 2.469 762 F HA 0.594 5.121 4.527 -0.001 0.000 0.332 762 F C 0.023 175.813 175.800 -0.017 0.000 1.103 762 F CA -1.102 56.920 58.000 0.038 0.000 0.979 762 F CB 1.531 40.591 39.000 0.100 0.000 1.137 762 F HN 0.176 nan 8.300 nan 0.000 0.463 763 V N 3.719 123.581 119.914 -0.088 0.000 2.459 763 V HA 0.441 4.560 4.120 -0.002 0.000 0.295 763 V C -1.159 174.646 176.094 -0.481 0.000 1.029 763 V CA -0.995 61.138 62.300 -0.279 0.000 0.874 763 V CB 1.546 33.011 31.823 -0.598 0.000 0.985 763 V HN 0.566 nan 8.190 nan 0.000 0.438 764 Y N 3.979 124.161 120.300 -0.196 0.000 2.425 764 Y HA 0.718 5.267 4.550 -0.001 0.000 0.344 764 Y C -0.021 175.828 175.900 -0.084 0.000 0.969 764 Y CA -0.611 57.452 58.100 -0.062 0.000 1.052 764 Y CB 2.214 40.764 38.460 0.150 0.000 1.215 764 Y HN 0.541 nan 8.280 nan 0.000 0.451 765 M N 3.992 123.695 119.600 0.171 0.000 2.327 765 M HA 0.690 5.169 4.480 -0.002 0.000 0.298 765 M C -2.014 174.420 176.300 0.224 0.000 1.065 765 M CA -0.333 55.060 55.300 0.155 0.000 0.916 765 M CB 1.545 34.131 32.600 -0.024 0.000 1.630 765 M HN 0.860 nan 8.290 nan 0.000 0.442 766 C N 4.085 123.525 119.300 0.233 0.000 2.811 766 C HA 0.982 5.441 4.460 -0.002 0.000 0.352 766 C C 0.100 175.125 174.990 0.059 0.000 1.098 766 C CA 0.984 60.039 59.018 0.062 0.000 1.295 766 C CB 0.903 28.532 27.740 -0.184 0.000 1.758 766 C HN 1.180 nan 8.230 nan 0.000 0.488 767 G N 4.014 112.831 108.800 0.029 0.000 2.286 767 G HA2 0.135 4.094 3.960 -0.002 0.000 0.118 767 G HA3 0.135 4.094 3.960 -0.002 0.000 0.118 767 G C -1.237 173.679 174.900 0.026 0.000 1.267 767 G CA -0.331 44.790 45.100 0.035 0.000 1.171 767 G HN 1.031 nan 8.290 nan 0.000 0.465 768 L N 1.184 122.423 121.223 0.026 0.000 2.426 768 L HA 0.342 4.681 4.340 -0.002 0.000 0.271 768 L C 1.865 178.740 176.870 0.008 0.000 1.169 768 L CA -0.390 54.455 54.840 0.009 0.000 0.836 768 L CB 0.548 42.603 42.059 -0.006 0.000 1.112 768 L HN 0.588 nan 8.230 nan 0.000 0.465 769 K N 2.420 122.821 120.400 0.003 0.000 2.211 769 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 769 K C 1.871 178.475 176.600 0.006 0.000 1.047 769 K CA 1.393 57.685 56.287 0.009 0.000 0.935 769 K CB -0.196 32.306 32.500 0.002 0.000 0.728 769 K HN 0.990 nan 8.250 nan 0.000 0.452 770 G N 1.919 110.710 108.800 -0.015 0.000 2.448 770 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.218 770 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.218 770 G C 1.504 176.388 174.900 -0.027 0.000 1.135 770 G CA 0.597 45.679 45.100 -0.030 0.000 0.784 770 G HN 0.334 nan 8.290 nan 0.000 0.543 771 M N 0.173 119.762 119.600 -0.020 0.000 2.260 771 M HA -0.016 4.462 4.480 -0.002 0.000 0.261 771 M C 1.879 178.202 176.300 0.039 0.000 1.066 771 M CA 1.891 57.188 55.300 -0.005 0.000 1.082 771 M CB -0.719 31.888 32.600 0.013 0.000 1.388 771 M HN 0.208 nan 8.290 nan 0.000 0.419 772 E N 1.333 121.574 120.200 0.069 0.000 2.209 772 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 772 E C 1.932 178.609 176.600 0.128 0.000 0.993 772 E CA 1.345 57.822 56.400 0.128 0.000 0.819 772 E CB -0.225 29.552 29.700 0.129 0.000 0.745 772 E HN 0.482 nan 8.360 nan 0.000 0.477 773 K N 0.994 121.439 120.400 0.075 0.000 2.021 773 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 773 K C 2.113 178.749 176.600 0.060 0.000 1.047 773 K CA 1.451 57.777 56.287 0.066 0.000 0.943 773 K CB -0.846 31.675 32.500 0.036 0.000 0.725 773 K HN 0.126 nan 8.250 nan 0.000 0.439 774 G N 1.210 110.033 108.800 0.038 0.000 2.532 774 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.222 774 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.222 774 G C 1.475 176.376 174.900 0.003 0.000 1.102 774 G CA 1.211 46.323 45.100 0.020 0.000 0.742 774 G HN 0.366 nan 8.290 nan 0.000 0.577 775 I N 0.782 121.376 120.570 0.041 0.000 2.315 775 I HA -0.114 4.055 4.170 -0.002 0.000 0.248 775 I C 2.102 178.190 176.117 -0.049 0.000 1.117 775 I CA 1.161 62.480 61.300 0.031 0.000 1.404 775 I CB -0.289 37.839 38.000 0.213 0.000 1.071 775 I HN 0.091 nan 8.210 nan 0.000 0.419 776 D N 1.085 121.540 120.400 0.092 0.000 2.144 776 D HA -0.168 4.471 4.640 -0.002 0.000 0.200 776 D C 1.608 177.867 176.300 -0.069 0.000 0.978 776 D CA 1.236 55.318 54.000 0.137 0.000 0.833 776 D CB -0.266 40.701 40.800 0.278 0.000 0.961 776 D HN 0.365 nan 8.370 nan 0.000 0.470 777 D N 0.667 121.036 120.400 -0.052 0.000 2.178 777 D HA -0.055 4.584 4.640 -0.002 0.000 0.202 777 D C 2.323 178.537 176.300 -0.144 0.000 0.974 777 D CA 0.353 54.309 54.000 -0.074 0.000 0.841 777 D CB 0.064 40.841 40.800 -0.039 0.000 0.953 777 D HN 0.317 nan 8.370 nan 0.000 0.478 778 I N 0.435 120.891 120.570 -0.191 0.000 2.193 778 I HA -0.195 3.974 4.170 -0.002 0.000 0.240 778 I C 2.263 178.166 176.117 -0.357 0.000 1.084 778 I CA 0.706 61.870 61.300 -0.225 0.000 1.365 778 I CB -0.120 37.757 38.000 -0.205 0.000 1.064 778 I HN -0.071 nan 8.210 nan 0.000 0.410 779 M N 0.008 119.253 119.600 -0.591 0.000 2.254 779 M HA -0.074 4.405 4.480 -0.002 0.000 0.265 779 M C 2.491 178.345 176.300 -0.743 0.000 1.066 779 M CA 1.053 55.816 55.300 -0.894 0.000 1.123 779 M CB -1.292 30.247 32.600 -1.769 0.000 1.388 779 M HN 0.181 nan 8.290 nan 0.000 0.425 780 V N 1.180 120.806 119.914 -0.480 0.000 2.317 780 V HA -0.312 3.807 4.120 -0.002 0.000 0.251 780 V C 2.508 178.470 176.094 -0.220 0.000 1.065 780 V CA 2.873 65.057 62.300 -0.194 0.000 1.049 780 V CB -0.490 31.308 31.823 -0.042 0.000 0.651 780 V HN 0.664 nan 8.190 nan 0.000 0.450 781 S N -1.346 114.209 115.700 -0.241 0.000 2.470 781 S HA 0.046 4.515 4.470 -0.002 0.000 0.225 781 S C 1.869 176.305 174.600 -0.273 0.000 1.006 781 S CA 1.155 59.234 58.200 -0.201 0.000 0.934 781 S CB -0.330 62.786 63.200 -0.140 0.000 0.778 781 S HN 0.556 nan 8.310 nan 0.000 0.517 782 L N 1.147 122.106 121.223 -0.440 0.000 2.093 782 L HA 0.060 4.399 4.340 -0.002 0.000 0.208 782 L C 3.105 179.498 176.870 -0.795 0.000 1.085 782 L CA 1.199 55.683 54.840 -0.593 0.000 0.755 782 L CB -0.629 40.945 42.059 -0.809 0.000 0.904 782 L HN 0.478 nan 8.230 nan 0.000 0.435 783 A N -0.241 121.994 122.820 -0.975 0.000 1.897 783 A HA -0.074 4.245 4.320 -0.002 0.000 0.215 783 A C 2.496 179.962 177.584 -0.197 0.000 1.181 783 A CA 1.408 53.025 52.037 -0.701 0.000 0.620 783 A CB -0.658 17.995 19.000 -0.579 0.000 0.821 783 A HN 0.361 nan 8.150 nan 0.000 0.443 784 A N -0.119 122.594 122.820 -0.178 0.000 1.933 784 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 784 A C 2.041 179.594 177.584 -0.051 0.000 1.175 784 A CA 1.834 53.822 52.037 -0.081 0.000 0.628 784 A CB -0.422 18.532 19.000 -0.076 0.000 0.814 784 A HN 0.514 nan 8.150 nan 0.000 0.444 785 K N -0.512 119.845 120.400 -0.072 0.000 2.211 785 K HA -0.146 4.172 4.320 -0.002 0.000 0.204 785 K C 0.350 176.969 176.600 0.033 0.000 1.047 785 K CA 1.504 57.778 56.287 -0.022 0.000 0.935 785 K CB -0.077 32.406 32.500 -0.028 0.000 0.728 785 K HN 0.375 nan 8.250 nan 0.000 0.452 786 D N -1.180 119.262 120.400 0.069 0.000 2.363 786 D HA 0.120 4.759 4.640 -0.002 0.000 0.214 786 D C 0.186 176.529 176.300 0.073 0.000 1.093 786 D CA 0.343 54.415 54.000 0.120 0.000 0.837 786 D CB 0.974 41.936 40.800 0.270 0.000 0.948 786 D HN 0.244 nan 8.370 nan 0.000 0.507 787 G N 1.237 110.058 108.800 0.035 0.000 2.256 787 G HA2 -0.263 3.695 3.960 -0.002 0.000 0.272 787 G HA3 -0.263 3.695 3.960 -0.002 0.000 0.272 787 G C 0.020 174.932 174.900 0.020 0.000 1.076 787 G CA -0.108 45.003 45.100 0.019 0.000 0.882 787 G HN 0.359 nan 8.290 nan 0.000 0.497 788 I N -0.274 120.306 120.570 0.017 0.000 2.582 788 I HA 0.323 4.492 4.170 -0.002 0.000 0.292 788 I C -0.708 175.411 176.117 0.003 0.000 1.066 788 I CA -1.050 60.258 61.300 0.012 0.000 1.053 788 I CB 2.092 40.114 38.000 0.037 0.000 1.241 788 I HN 0.108 nan 8.210 nan 0.000 0.421 789 D N 5.166 125.578 120.400 0.021 0.000 2.313 789 D HA 0.024 4.663 4.640 -0.002 0.000 0.239 789 D C 0.778 177.126 176.300 0.080 0.000 1.142 789 D CA -0.244 53.773 54.000 0.029 0.000 0.847 789 D CB 1.068 41.870 40.800 0.003 0.000 1.082 789 D HN 0.584 nan 8.370 nan 0.000 0.480 790 W N 5.418 126.667 121.300 -0.086 0.000 2.338 790 W HA -0.234 4.424 4.660 -0.002 0.000 0.304 790 W C 0.779 177.278 176.519 -0.035 0.000 1.212 790 W CA 0.472 57.781 57.345 -0.059 0.000 1.264 790 W CB 0.056 29.427 29.460 -0.147 0.000 1.142 790 W HN 0.399 nan 8.180 nan 0.000 0.512 791 I N 1.344 121.732 120.570 -0.304 0.000 2.226 791 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 791 I C 2.265 178.158 176.117 -0.375 0.000 1.100 791 I CA 1.909 62.951 61.300 -0.430 0.000 1.374 791 I CB -1.771 36.107 38.000 -0.203 0.000 1.057 791 I HN 0.040 nan 8.210 nan 0.000 0.413 792 E N 0.231 120.309 120.200 -0.204 0.000 2.208 792 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 792 E C 2.128 178.656 176.600 -0.121 0.000 0.988 792 E CA 0.934 57.250 56.400 -0.139 0.000 0.828 792 E CB -0.363 29.303 29.700 -0.057 0.000 0.763 792 E HN 0.426 nan 8.360 nan 0.000 0.478 793 Y N 1.180 121.300 120.300 -0.300 0.000 2.153 793 Y HA 0.001 4.550 4.550 -0.002 0.000 0.289 793 Y C 2.118 177.731 175.900 -0.480 0.000 1.127 793 Y CA 1.872 59.816 58.100 -0.260 0.000 1.131 793 Y CB -0.334 38.084 38.460 -0.071 0.000 0.995 793 Y HN -0.020 nan 8.280 nan 0.000 0.505 794 K N 0.143 119.978 120.400 -0.942 0.000 2.063 794 K HA -0.247 4.072 4.320 -0.002 0.000 0.208 794 K C 2.490 178.644 176.600 -0.744 0.000 1.048 794 K CA 1.477 57.036 56.287 -1.214 0.000 0.928 794 K CB -0.215 31.294 32.500 -1.650 0.000 0.713 794 K HN 0.168 nan 8.250 nan 0.000 0.442 795 R N 0.581 120.764 120.500 -0.528 0.000 2.081 795 R HA -0.118 4.220 4.340 -0.002 0.000 0.235 795 R C 2.078 178.226 176.300 -0.254 0.000 1.131 795 R CA 2.177 58.080 56.100 -0.329 0.000 0.960 795 R CB -0.613 29.543 30.300 -0.240 0.000 0.856 795 R HN 0.426 nan 8.270 nan 0.000 0.436 796 T N -1.201 113.200 114.554 -0.255 0.000 2.951 796 T HA -0.008 4.341 4.350 -0.002 0.000 0.268 796 T C 2.194 176.758 174.700 -0.228 0.000 1.073 796 T CA 0.743 62.728 62.100 -0.191 0.000 1.134 796 T CB -0.222 68.567 68.868 -0.132 0.000 0.884 796 T HN 0.188 nan 8.240 nan 0.000 0.479 797 L N 0.208 121.226 121.223 -0.341 0.000 2.072 797 L HA 0.057 4.396 4.340 -0.002 0.000 0.205 797 L C 2.978 179.768 176.870 -0.133 0.000 1.079 797 L CA 1.290 55.961 54.840 -0.282 0.000 0.752 797 L CB -0.433 41.430 42.059 -0.328 0.000 0.906 797 L HN 0.232 nan 8.230 nan 0.000 0.436 798 K N 0.415 120.738 120.400 -0.129 0.000 2.097 798 K HA -0.176 4.143 4.320 -0.002 0.000 0.206 798 K C 2.058 178.640 176.600 -0.031 0.000 1.049 798 K CA 1.315 57.589 56.287 -0.022 0.000 0.933 798 K CB -0.000 32.463 32.500 -0.061 0.000 0.717 798 K HN 0.264 nan 8.250 nan 0.000 0.442 799 K N -0.007 120.350 120.400 -0.071 0.000 2.228 799 K HA 0.023 4.342 4.320 -0.002 0.000 0.202 799 K C 1.676 178.251 176.600 -0.042 0.000 1.051 799 K CA 0.796 57.054 56.287 -0.049 0.000 0.960 799 K CB 0.220 32.685 32.500 -0.059 0.000 0.743 799 K HN 0.056 nan 8.250 nan 0.000 0.458 800 A N 1.079 123.856 122.820 -0.072 0.000 2.259 800 A HA -0.010 4.309 4.320 -0.002 0.000 0.208 800 A C -0.098 177.449 177.584 -0.062 0.000 1.201 800 A CA 0.282 52.274 52.037 -0.076 0.000 0.824 800 A CB -0.290 18.633 19.000 -0.129 0.000 0.838 800 A HN 0.380 nan 8.150 nan 0.000 0.485 801 E N -1.713 118.474 120.200 -0.023 0.000 2.868 801 E HA -0.236 4.113 4.350 -0.002 0.000 0.278 801 E C 0.179 176.774 176.600 -0.008 0.000 1.009 801 E CA 0.946 57.372 56.400 0.044 0.000 0.856 801 E CB -1.617 28.168 29.700 0.140 0.000 1.428 801 E HN 0.846 nan 8.360 nan 0.000 0.423 802 Q N -0.473 119.233 119.800 -0.156 0.000 2.172 802 Q HA 0.137 4.475 4.340 -0.002 0.000 0.217 802 Q C -0.425 175.530 176.000 -0.075 0.000 0.832 802 Q CA -0.100 55.506 55.803 -0.328 0.000 1.010 802 Q CB 0.837 29.221 28.738 -0.590 0.000 1.133 802 Q HN 0.330 nan 8.270 nan 0.000 0.489 803 W N 1.680 122.858 121.300 -0.204 0.000 2.822 803 W HA 0.340 4.999 4.660 -0.001 0.000 0.317 803 W C -2.045 174.402 176.519 -0.121 0.000 1.033 803 W CA -0.387 56.869 57.345 -0.147 0.000 1.252 803 W CB 0.813 30.196 29.460 -0.129 0.000 1.186 803 W HN -0.048 nan 8.180 nan 0.000 0.383 804 N N 4.259 122.794 118.700 -0.275 0.000 2.342 804 N HA 0.559 5.298 4.740 -0.002 0.000 0.293 804 N C -1.129 174.367 175.510 -0.024 0.000 1.026 804 N CA -0.379 52.614 53.050 -0.096 0.000 0.857 804 N CB 3.012 41.423 38.487 -0.126 0.000 1.256 804 N HN 0.030 nan 8.380 nan 0.000 0.484 805 V N 1.057 121.018 119.914 0.079 0.000 2.789 805 V HA 0.440 4.559 4.120 -0.002 0.000 0.311 805 V C -0.288 175.863 176.094 0.095 0.000 1.073 805 V CA -0.675 61.681 62.300 0.094 0.000 0.921 805 V CB 2.501 34.401 31.823 0.128 0.000 1.009 805 V HN 0.649 nan 8.190 nan 0.000 0.426 806 E N 2.320 122.567 120.200 0.078 0.000 2.642 806 E HA 0.524 4.873 4.350 -0.002 0.000 0.284 806 E C -1.380 175.237 176.600 0.030 0.000 1.039 806 E CA -0.217 56.212 56.400 0.048 0.000 0.777 806 E CB 1.931 31.651 29.700 0.034 0.000 1.473 806 E HN 0.685 nan 8.360 nan 0.000 0.388 807 V N 0.351 120.284 119.914 0.032 0.000 2.864 807 V HA 0.955 5.073 4.120 -0.002 0.000 0.314 807 V C -0.205 175.894 176.094 0.008 0.000 1.073 807 V CA -0.440 61.874 62.300 0.023 0.000 0.956 807 V CB 1.704 33.550 31.823 0.037 0.000 1.023 807 V HN 0.539 nan 8.190 nan 0.000 0.435 808 S N 0.000 115.699 115.700 -0.001 0.000 2.498 808 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 808 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 808 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 808 S HN 0.000 nan 8.310 nan 0.000 0.517