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 2qo7_1_A DATA FIRST_RESID 595 DATA SEQUENCE TYVDPHXXXX XXXTVHEFAK ELDATNISID KVVGAGEFGE VCSGRLKLPS DATA SEQUENCE KKEISVAIKT LKVGYTEKQR RDFLGEASIM GQFDHPNIIR LEGVVTKSKP DATA SEQUENCE VMIVTEXMEN GSLDSFLRKH DAQFTVIQLV GMLRGIASGM KYLSDMGYVH DATA SEQUENCE RDLAARNILI NSNLVCKVSD FGXXXXXXXX XXXXXXXXXX XXPIRWTSPE DATA SEQUENCE AIAYRKFTSA SDVWSYGIVL WEVMSYGERP YWEMSNQDVI KAVDEGYRLP DATA SEQUENCE PPMDCPAALY QLMLDCWQKD RNNRPKFEQI VSILDKLIRN PGSLKIITSX DATA SEQUENCE XXXPSNLLLD 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 595 T HA 0.000 nan 4.350 nan 0.000 0.228 595 T C 0.000 174.719 174.700 0.031 0.000 1.109 595 T CA 0.000 62.127 62.100 0.045 0.000 1.349 595 T CB 0.000 68.890 68.868 0.036 0.000 0.612 596 Y N 4.209 124.479 120.300 -0.050 0.000 2.497 596 Y HA 0.488 5.038 4.550 -0.000 0.000 0.334 596 Y C 0.033 175.884 175.900 -0.082 0.000 1.199 596 Y CA -0.299 57.734 58.100 -0.111 0.000 1.425 596 Y CB 0.573 39.067 38.460 0.057 0.000 1.291 596 Y HN 0.558 nan 8.280 nan 0.000 0.562 597 V N 4.146 123.482 119.914 -0.964 0.000 2.540 597 V HA 0.363 4.483 4.120 -0.000 0.000 0.302 597 V C -0.516 174.918 176.094 -1.101 0.000 1.035 597 V CA -1.145 60.701 62.300 -0.758 0.000 0.873 597 V CB 1.617 33.257 31.823 -0.305 0.000 0.992 597 V HN 0.840 nan 8.190 nan 0.000 0.428 598 D N 5.586 125.585 120.400 -0.668 0.000 2.389 598 D HA 0.317 4.957 4.640 -0.000 0.000 0.247 598 D C -2.277 173.894 176.300 -0.215 0.000 1.128 598 D CA -0.998 52.780 54.000 -0.370 0.000 0.884 598 D CB 2.020 42.763 40.800 -0.095 0.000 1.194 598 D HN 0.624 nan 8.370 nan 0.000 0.441 599 P HA 0.202 nan 4.420 nan 0.000 0.234 599 P C -0.669 176.596 177.300 -0.058 0.000 1.799 599 P CA -0.010 63.079 63.100 -0.019 0.000 1.118 599 P CB -0.289 31.441 31.700 0.049 0.000 1.827 609 V N 1.389 121.244 119.914 -0.099 0.000 2.490 609 V HA -0.042 4.078 4.120 -0.000 0.000 0.250 609 V C 1.897 177.935 176.094 -0.094 0.000 1.061 609 V CA 2.636 64.867 62.300 -0.115 0.000 1.064 609 V CB -0.520 31.174 31.823 -0.216 0.000 0.670 609 V HN 0.750 nan 8.190 nan 0.000 0.461 610 H N -0.743 118.293 119.070 -0.056 0.000 2.546 610 H HA -0.066 4.490 4.556 -0.000 0.000 0.277 610 H C 2.224 177.461 175.328 -0.151 0.000 1.004 610 H CA 0.963 56.963 56.048 -0.080 0.000 1.231 610 H CB 0.321 30.043 29.762 -0.068 0.000 1.382 610 H HN 0.572 nan 8.280 nan 0.000 0.580 611 E N 0.447 120.569 120.200 -0.130 0.000 2.110 611 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 611 E C 0.242 176.450 176.600 -0.654 0.000 0.988 611 E CA 1.067 57.196 56.400 -0.452 0.000 0.804 611 E CB 0.194 29.497 29.700 -0.662 0.000 0.745 611 E HN 0.417 nan 8.360 nan 0.000 0.458 612 F N -0.807 119.108 119.950 -0.057 0.000 2.729 612 F HA 0.440 4.967 4.527 -0.001 0.000 0.315 612 F C -0.046 175.710 175.800 -0.073 0.000 1.102 612 F CA -0.223 57.725 58.000 -0.087 0.000 1.204 612 F CB 1.364 40.275 39.000 -0.148 0.000 1.052 612 F HN -0.063 nan 8.300 nan 0.000 0.551 613 A N 0.520 123.393 122.820 0.089 0.000 2.374 613 A HA 0.645 4.965 4.320 -0.000 0.000 0.305 613 A C -0.495 177.153 177.584 0.106 0.000 1.053 613 A CA -0.866 51.212 52.037 0.068 0.000 0.726 613 A CB 1.010 20.025 19.000 0.024 0.000 1.229 613 A HN 0.138 nan 8.150 nan 0.000 0.431 614 K N 1.451 121.890 120.400 0.065 0.000 2.368 614 K HA 0.271 4.590 4.320 -0.000 0.000 0.282 614 K C -0.259 176.393 176.600 0.086 0.000 1.035 614 K CA -0.138 56.179 56.287 0.049 0.000 0.973 614 K CB 0.869 33.379 32.500 0.017 0.000 0.957 614 K HN 0.678 nan 8.250 nan 0.000 0.474 615 E N 3.866 124.103 120.200 0.062 0.000 2.180 615 E HA 0.092 4.441 4.350 -0.000 0.000 0.283 615 E C -1.039 175.579 176.600 0.030 0.000 1.061 615 E CA -0.123 56.329 56.400 0.086 0.000 0.861 615 E CB 0.272 29.963 29.700 -0.016 0.000 1.056 615 E HN 0.355 nan 8.360 nan 0.000 0.407 616 L N 3.335 124.583 121.223 0.043 0.000 2.357 616 L HA 0.332 4.671 4.340 -0.000 0.000 0.273 616 L C 0.371 177.254 176.870 0.023 0.000 1.080 616 L CA -0.895 53.960 54.840 0.024 0.000 0.803 616 L CB 1.014 43.089 42.059 0.026 0.000 1.174 616 L HN 0.537 nan 8.230 nan 0.000 0.443 617 D N 1.286 121.694 120.400 0.013 0.000 2.317 617 D HA 0.193 4.832 4.640 -0.000 0.000 0.252 617 D C 0.672 176.982 176.300 0.017 0.000 1.174 617 D CA -0.090 53.917 54.000 0.012 0.000 0.866 617 D CB 2.025 42.829 40.800 0.005 0.000 1.127 617 D HN 0.606 nan 8.370 nan 0.000 0.467 618 A N 3.079 125.911 122.820 0.021 0.000 2.070 618 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 618 A C 2.030 179.625 177.584 0.019 0.000 1.159 618 A CA 1.928 53.979 52.037 0.023 0.000 0.656 618 A CB -0.764 18.251 19.000 0.026 0.000 0.800 618 A HN 0.719 nan 8.150 nan 0.000 0.453 619 T N -2.098 112.465 114.554 0.015 0.000 2.929 619 T HA -0.156 4.194 4.350 -0.000 0.000 0.271 619 T C 1.227 175.934 174.700 0.012 0.000 1.085 619 T CA 1.757 63.864 62.100 0.012 0.000 1.125 619 T CB -0.742 68.132 68.868 0.009 0.000 0.874 619 T HN 0.629 nan 8.240 nan 0.000 0.494 620 N N 0.181 118.888 118.700 0.012 0.000 2.398 620 N HA 0.322 5.062 4.740 -0.000 0.000 0.188 620 N C -0.365 175.153 175.510 0.014 0.000 1.122 620 N CA -0.034 53.023 53.050 0.011 0.000 0.866 620 N CB 0.102 38.595 38.487 0.009 0.000 0.970 620 N HN 0.466 nan 8.380 nan 0.000 0.462 621 I N 0.716 121.297 120.570 0.017 0.000 2.378 621 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 621 I C -0.335 175.795 176.117 0.020 0.000 0.992 621 I CA -0.689 60.623 61.300 0.020 0.000 1.154 621 I CB 1.597 39.612 38.000 0.025 0.000 1.315 621 I HN -0.046 nan 8.210 nan 0.000 0.448 622 S N 6.584 122.296 115.700 0.020 0.000 2.503 622 S HA 0.725 5.195 4.470 -0.000 0.000 0.301 622 S C -0.675 173.939 174.600 0.023 0.000 1.087 622 S CA -0.813 57.399 58.200 0.020 0.000 1.042 622 S CB 1.879 65.089 63.200 0.017 0.000 1.043 622 S HN 0.436 nan 8.310 nan 0.000 0.489 623 I N 2.354 122.938 120.570 0.024 0.000 2.354 623 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 623 I C 0.683 176.814 176.117 0.024 0.000 0.989 623 I CA -0.481 60.835 61.300 0.026 0.000 1.188 623 I CB 1.675 39.692 38.000 0.029 0.000 1.342 623 I HN 0.825 nan 8.210 nan 0.000 0.457 624 D N 5.879 126.295 120.400 0.026 0.000 2.454 624 D HA 0.093 4.733 4.640 -0.000 0.000 0.247 624 D C 0.134 176.449 176.300 0.026 0.000 1.143 624 D CA 1.151 55.166 54.000 0.024 0.000 0.972 624 D CB 0.568 41.382 40.800 0.024 0.000 1.070 624 D HN 0.555 nan 8.370 nan 0.000 0.433 625 K N -0.495 119.922 120.400 0.029 0.000 2.512 625 K HA 0.501 4.820 4.320 -0.000 0.000 0.263 625 K C -1.111 175.509 176.600 0.033 0.000 0.966 625 K CA -0.944 55.361 56.287 0.029 0.000 0.851 625 K CB 2.156 34.673 32.500 0.029 0.000 1.395 625 K HN -0.114 nan 8.250 nan 0.000 0.440 626 V N 2.244 122.178 119.914 0.033 0.000 2.521 626 V HA 0.022 4.141 4.120 -0.000 0.000 0.286 626 V C 0.973 177.090 176.094 0.038 0.000 1.034 626 V CA -0.084 62.238 62.300 0.036 0.000 1.045 626 V CB 0.973 32.816 31.823 0.033 0.000 0.974 626 V HN 0.725 nan 8.190 nan 0.000 0.480 627 V N 1.620 121.560 119.914 0.043 0.000 3.432 627 V HA 0.814 4.934 4.120 -0.000 0.000 0.298 627 V C 0.534 176.656 176.094 0.047 0.000 1.464 627 V CA 0.684 63.011 62.300 0.045 0.000 1.046 627 V CB 0.092 31.942 31.823 0.045 0.000 0.887 627 V HN 1.057 nan 8.190 nan 0.000 0.441 628 G N -0.662 108.166 108.800 0.047 0.000 2.349 628 G HA2 0.717 4.677 3.960 -0.000 0.000 0.294 628 G HA3 0.717 4.677 3.960 -0.000 0.000 0.294 628 G C -1.561 173.368 174.900 0.048 0.000 1.380 628 G CA -0.106 45.022 45.100 0.048 0.000 0.811 628 G HN 1.120 nan 8.290 nan 0.000 0.519 629 A N -0.937 121.910 122.820 0.045 0.000 2.393 629 A HA 0.965 5.284 4.320 -0.000 0.000 0.306 629 A C 0.251 177.862 177.584 0.044 0.000 1.050 629 A CA 0.209 52.270 52.037 0.041 0.000 0.724 629 A CB 1.686 20.702 19.000 0.026 0.000 1.248 629 A HN 2.048 nan 8.150 nan 0.000 0.424 630 G N -0.422 108.413 108.800 0.057 0.000 2.597 630 G HA2 0.482 4.442 3.960 -0.000 0.000 0.317 630 G HA3 0.482 4.442 3.960 -0.000 0.000 0.317 630 G C 0.472 175.366 174.900 -0.010 0.000 1.230 630 G CA 0.131 45.272 45.100 0.067 0.000 0.996 630 G HN 0.852 nan 8.290 nan 0.000 0.490 631 E N -0.856 119.286 120.200 -0.097 0.000 2.130 631 E HA -0.148 4.201 4.350 -0.000 0.000 0.196 631 E C 1.094 177.400 176.600 -0.490 0.000 0.998 631 E CA 1.491 57.663 56.400 -0.380 0.000 0.806 631 E CB -0.121 29.182 29.700 -0.662 0.000 0.738 631 E HN 0.435 nan 8.360 nan 0.000 0.459 632 F N -1.166 118.811 119.950 0.046 0.000 2.704 632 F HA 0.407 4.933 4.527 -0.000 0.000 0.304 632 F C 0.990 176.712 175.800 -0.129 0.000 1.094 632 F CA 0.374 58.345 58.000 -0.049 0.000 1.275 632 F CB 1.558 40.512 39.000 -0.076 0.000 1.073 632 F HN 0.146 nan 8.300 nan 0.000 0.586 633 G N -0.357 108.487 108.800 0.073 0.000 2.404 633 G HA2 0.184 4.144 3.960 -0.000 0.000 0.253 633 G HA3 0.184 4.144 3.960 -0.000 0.000 0.253 633 G C -1.368 173.564 174.900 0.053 0.000 1.253 633 G CA -0.961 44.154 45.100 0.026 0.000 0.917 633 G HN -0.023 nan 8.290 nan 0.000 0.480 634 E N -1.147 119.081 120.200 0.048 0.000 2.280 634 E HA 0.578 4.928 4.350 -0.000 0.000 0.264 634 E C -0.727 175.924 176.600 0.084 0.000 1.064 634 E CA -0.669 55.765 56.400 0.057 0.000 0.900 634 E CB 2.276 32.002 29.700 0.043 0.000 1.123 634 E HN 0.304 nan 8.360 nan 0.000 0.418 635 V N 1.389 121.349 119.914 0.077 0.000 2.487 635 V HA 0.329 4.449 4.120 -0.000 0.000 0.298 635 V C -0.398 175.734 176.094 0.064 0.000 1.028 635 V CA -0.761 61.589 62.300 0.083 0.000 0.860 635 V CB 1.296 33.169 31.823 0.084 0.000 0.991 635 V HN 0.814 nan 8.190 nan 0.000 0.427 636 C N 2.529 121.866 119.300 0.062 0.000 2.848 636 C HA 0.843 5.302 4.460 -0.000 0.000 0.317 636 C C 0.598 175.616 174.990 0.046 0.000 1.260 636 C CA -0.656 58.392 59.018 0.050 0.000 1.656 636 C CB 2.259 30.026 27.740 0.046 0.000 2.174 636 C HN 0.977 nan 8.230 nan 0.000 0.479 637 S N 0.306 116.030 115.700 0.039 0.000 2.651 637 S HA 0.953 5.423 4.470 -0.000 0.000 0.291 637 S C -0.154 174.465 174.600 0.032 0.000 1.141 637 S CA 0.161 58.381 58.200 0.035 0.000 1.027 637 S CB 1.706 64.925 63.200 0.032 0.000 1.043 637 S HN 1.527 nan 8.310 nan 0.000 0.530 638 G N 0.589 109.406 108.800 0.028 0.000 2.450 638 G HA2 0.565 4.525 3.960 -0.000 0.000 0.273 638 G HA3 0.565 4.525 3.960 -0.000 0.000 0.273 638 G C -1.758 173.155 174.900 0.021 0.000 1.221 638 G CA -0.969 44.146 45.100 0.025 0.000 0.900 638 G HN 0.829 nan 8.290 nan 0.000 0.483 639 R N -0.949 119.563 120.500 0.020 0.000 2.673 639 R HA 0.680 5.020 4.340 -0.000 0.000 0.281 639 R C -1.944 174.366 176.300 0.016 0.000 0.991 639 R CA -0.661 55.449 56.100 0.016 0.000 0.896 639 R CB 2.059 32.367 30.300 0.015 0.000 1.201 639 R HN 0.565 nan 8.270 nan 0.000 0.457 640 L N 2.827 124.058 121.223 0.013 0.000 2.356 640 L HA 0.510 4.850 4.340 -0.000 0.000 0.277 640 L C -1.097 175.778 176.870 0.009 0.000 0.996 640 L CA -0.329 54.519 54.840 0.012 0.000 0.822 640 L CB 1.604 43.671 42.059 0.013 0.000 1.256 640 L HN 0.532 nan 8.230 nan 0.000 0.413 641 K N 4.984 125.389 120.400 0.008 0.000 2.248 641 K HA 0.519 4.839 4.320 -0.000 0.000 0.281 641 K C -0.832 175.770 176.600 0.004 0.000 1.054 641 K CA -0.473 55.817 56.287 0.006 0.000 0.903 641 K CB 0.597 33.100 32.500 0.005 0.000 1.077 641 K HN 0.700 nan 8.250 nan 0.000 0.474 642 L N 5.757 126.981 121.223 0.002 0.000 2.468 642 L HA 0.244 4.584 4.340 -0.000 0.000 0.254 642 L C -1.459 175.410 176.870 -0.002 0.000 1.171 642 L CA -2.027 52.813 54.840 -0.000 0.000 0.809 642 L CB 0.509 42.567 42.059 -0.001 0.000 1.155 642 L HN 0.583 nan 8.230 nan 0.000 0.473 643 P HA -0.145 nan 4.420 nan 0.000 0.218 643 P C 1.352 178.649 177.300 -0.005 0.000 1.148 643 P CA 1.093 64.190 63.100 -0.005 0.000 0.822 643 P CB 0.109 31.804 31.700 -0.008 0.000 0.784 644 S N -1.424 114.273 115.700 -0.005 0.000 2.603 644 S HA -0.022 4.448 4.470 -0.000 0.000 0.229 644 S C 0.910 175.508 174.600 -0.004 0.000 0.972 644 S CA 0.481 58.678 58.200 -0.005 0.000 0.935 644 S CB -0.784 62.413 63.200 -0.006 0.000 0.769 644 S HN -0.008 nan 8.310 nan 0.000 0.536 645 K N -0.770 119.629 120.400 -0.003 0.000 3.583 645 K HA -0.175 4.144 4.320 -0.000 0.000 0.287 645 K C 0.108 176.708 176.600 -0.001 0.000 1.269 645 K CA 1.438 57.725 56.287 -0.001 0.000 0.998 645 K CB -2.061 30.438 32.500 -0.001 0.000 1.284 645 K HN 0.699 nan 8.250 nan 0.000 0.472 646 K N 2.157 122.556 120.400 -0.001 0.000 2.436 646 K HA 0.065 4.385 4.320 -0.000 0.000 0.275 646 K C -0.429 176.171 176.600 0.001 0.000 0.999 646 K CA 0.538 56.824 56.287 -0.001 0.000 0.980 646 K CB 0.407 32.906 32.500 -0.003 0.000 0.919 646 K HN 0.090 nan 8.250 nan 0.000 0.484 647 E N 4.273 124.474 120.200 0.002 0.000 2.158 647 E HA 0.318 4.668 4.350 -0.000 0.000 0.271 647 E C -0.585 176.017 176.600 0.003 0.000 0.911 647 E CA -0.655 55.747 56.400 0.004 0.000 0.767 647 E CB 1.244 30.947 29.700 0.005 0.000 1.120 647 E HN 0.515 nan 8.360 nan 0.000 0.405 648 I N -1.599 118.974 120.570 0.005 0.000 2.892 648 I HA 0.571 4.741 4.170 -0.000 0.000 0.306 648 I C -0.274 175.848 176.117 0.007 0.000 1.078 648 I CA -1.003 60.300 61.300 0.004 0.000 1.032 648 I CB 2.195 40.196 38.000 0.002 0.000 1.229 648 I HN 0.172 nan 8.210 nan 0.000 0.435 649 S N 2.715 118.419 115.700 0.007 0.000 2.565 649 S HA 0.613 5.083 4.470 -0.000 0.000 0.274 649 S C -0.107 174.500 174.600 0.012 0.000 1.309 649 S CA -0.579 57.627 58.200 0.011 0.000 1.043 649 S CB 1.328 64.534 63.200 0.010 0.000 0.939 649 S HN 0.619 nan 8.310 nan 0.000 0.504 650 V N -0.445 119.479 119.914 0.017 0.000 3.130 650 V HA 1.000 5.120 4.120 -0.000 0.000 0.310 650 V C -0.361 175.749 176.094 0.026 0.000 1.158 650 V CA -1.414 60.898 62.300 0.020 0.000 1.029 650 V CB 1.407 33.243 31.823 0.021 0.000 1.057 650 V HN 0.898 nan 8.190 nan 0.000 0.436 651 A N 2.461 125.299 122.820 0.031 0.000 2.303 651 A HA 0.927 5.247 4.320 -0.000 0.000 0.317 651 A C -0.563 177.049 177.584 0.047 0.000 1.149 651 A CA -0.688 51.373 52.037 0.040 0.000 0.822 651 A CB 0.610 19.636 19.000 0.043 0.000 1.131 651 A HN 0.928 nan 8.150 nan 0.000 0.493 652 I N 1.732 122.337 120.570 0.058 0.000 2.478 652 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 652 I C -0.357 175.822 176.117 0.102 0.000 1.042 652 I CA -0.318 61.025 61.300 0.072 0.000 1.067 652 I CB 2.138 40.175 38.000 0.062 0.000 1.233 652 I HN 0.590 nan 8.210 nan 0.000 0.431 653 K N 4.490 124.978 120.400 0.148 0.000 2.244 653 K HA 0.558 4.878 4.320 -0.000 0.000 0.260 653 K C -0.358 176.429 176.600 0.311 0.000 0.951 653 K CA -0.602 55.827 56.287 0.238 0.000 0.826 653 K CB 2.252 34.938 32.500 0.310 0.000 1.108 653 K HN 0.671 nan 8.250 nan 0.000 0.433 654 T N -0.188 114.469 114.554 0.172 0.000 2.925 654 T HA 0.421 4.771 4.350 -0.000 0.000 0.285 654 T C -0.467 174.061 174.700 -0.287 0.000 1.021 654 T CA -0.992 61.120 62.100 0.020 0.000 1.042 654 T CB 1.117 69.989 68.868 0.005 0.000 1.037 654 T HN 0.268 nan 8.240 nan 0.000 0.481 655 L N 3.175 124.072 121.223 -0.544 0.000 2.265 655 L HA 0.395 4.735 4.340 -0.000 0.000 0.288 655 L C 0.588 177.313 176.870 -0.242 0.000 1.058 655 L CA -0.575 53.822 54.840 -0.738 0.000 0.809 655 L CB 0.452 41.914 42.059 -0.995 0.000 1.179 655 L HN 0.869 nan 8.230 nan 0.000 0.429 656 K N 3.992 124.329 120.400 -0.105 0.000 2.469 656 K HA 0.179 4.499 4.320 -0.000 0.000 0.274 656 K C -0.526 176.144 176.600 0.116 0.000 0.983 656 K CA -0.683 55.614 56.287 0.017 0.000 0.974 656 K CB 0.169 32.690 32.500 0.035 0.000 0.913 656 K HN 0.384 nan 8.250 nan 0.000 0.493 657 V N 2.038 122.003 119.914 0.085 0.000 2.763 657 V HA 0.157 4.276 4.120 -0.000 0.000 0.306 657 V C 1.467 177.588 176.094 0.043 0.000 1.059 657 V CA 1.101 63.453 62.300 0.088 0.000 1.138 657 V CB 0.367 32.213 31.823 0.039 0.000 0.940 657 V HN 1.108 nan 8.190 nan 0.000 0.489 658 G N 3.253 112.020 108.800 -0.055 0.000 2.176 658 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 658 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 658 G C -0.076 174.749 174.900 -0.126 0.000 1.024 658 G CA 0.362 45.377 45.100 -0.141 0.000 0.755 658 G HN 1.353 nan 8.290 nan 0.000 0.507 659 Y N 0.667 120.958 120.300 -0.015 0.000 2.683 659 Y HA 0.482 5.032 4.550 -0.000 0.000 0.340 659 Y C 1.060 176.963 175.900 0.005 0.000 1.245 659 Y CA -0.506 57.591 58.100 -0.005 0.000 1.485 659 Y CB -0.040 38.400 38.460 -0.033 0.000 1.328 659 Y HN 0.519 nan 8.280 nan 0.000 0.603 660 T N -0.865 113.792 114.554 0.171 0.000 2.849 660 T HA 0.138 4.487 4.350 -0.000 0.000 0.284 660 T C 0.795 175.626 174.700 0.219 0.000 1.004 660 T CA -0.195 61.972 62.100 0.112 0.000 1.021 660 T CB 1.464 70.388 68.868 0.093 0.000 1.013 660 T HN 0.856 nan 8.240 nan 0.000 0.527 661 E N 0.596 120.875 120.200 0.132 0.000 2.153 661 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 661 E C 1.984 178.643 176.600 0.099 0.000 0.988 661 E CA 1.452 57.933 56.400 0.135 0.000 0.811 661 E CB -0.246 29.496 29.700 0.070 0.000 0.746 661 E HN 0.744 nan 8.360 nan 0.000 0.466 662 K N -0.107 120.346 120.400 0.088 0.000 2.057 662 K HA -0.162 4.157 4.320 -0.000 0.000 0.206 662 K C 2.180 178.848 176.600 0.114 0.000 1.050 662 K CA 1.423 57.755 56.287 0.075 0.000 0.935 662 K CB -0.028 32.518 32.500 0.076 0.000 0.715 662 K HN 0.219 nan 8.250 nan 0.000 0.439 663 Q N -0.004 119.904 119.800 0.180 0.000 2.084 663 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 663 Q C 2.212 178.207 176.000 -0.008 0.000 0.978 663 Q CA 1.601 57.555 55.803 0.252 0.000 0.844 663 Q CB -0.122 28.822 28.738 0.344 0.000 0.898 663 Q HN 0.248 nan 8.270 nan 0.000 0.426 664 R N 0.770 121.274 120.500 0.007 0.000 2.081 664 R HA -0.128 4.212 4.340 -0.000 0.000 0.235 664 R C 2.145 178.394 176.300 -0.084 0.000 1.131 664 R CA 1.324 57.349 56.100 -0.124 0.000 0.960 664 R CB 0.053 30.300 30.300 -0.088 0.000 0.856 664 R HN 0.124 nan 8.270 nan 0.000 0.436 665 R N 0.132 120.603 120.500 -0.049 0.000 2.075 665 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 665 R C 1.814 178.070 176.300 -0.075 0.000 1.126 665 R CA 1.647 57.706 56.100 -0.068 0.000 0.963 665 R CB -0.246 30.003 30.300 -0.086 0.000 0.858 665 R HN 0.331 nan 8.270 nan 0.000 0.435 666 D N 0.168 120.528 120.400 -0.066 0.000 2.117 666 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 666 D C 1.560 177.694 176.300 -0.277 0.000 0.982 666 D CA 0.933 54.909 54.000 -0.040 0.000 0.828 666 D CB -0.275 40.630 40.800 0.175 0.000 0.967 666 D HN 0.054 nan 8.370 nan 0.000 0.464 667 F N 1.418 120.868 119.950 -0.833 0.000 2.051 667 F HA -0.122 4.405 4.527 -0.000 0.000 0.296 667 F C 2.154 177.723 175.800 -0.384 0.000 1.122 667 F CA 1.281 58.734 58.000 -0.911 0.000 1.201 667 F CB -0.458 37.989 39.000 -0.921 0.000 0.978 667 F HN -0.130 nan 8.300 nan 0.000 0.472 668 L N -0.198 120.861 121.223 -0.274 0.000 2.201 668 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 668 L C 2.738 179.490 176.870 -0.196 0.000 1.105 668 L CA 0.973 55.647 54.840 -0.277 0.000 0.775 668 L CB -1.527 40.440 42.059 -0.154 0.000 0.913 668 L HN 0.372 nan 8.230 nan 0.000 0.440 669 G N 0.077 108.809 108.800 -0.113 0.000 2.469 669 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.220 669 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.220 669 G C 1.437 176.314 174.900 -0.038 0.000 1.136 669 G CA 1.022 46.117 45.100 -0.009 0.000 0.759 669 G HN 0.501 nan 8.290 nan 0.000 0.562 670 E N 0.534 120.678 120.200 -0.095 0.000 2.085 670 E HA -0.053 4.296 4.350 -0.000 0.000 0.194 670 E C 2.714 179.246 176.600 -0.113 0.000 0.994 670 E CA 1.220 57.583 56.400 -0.062 0.000 0.801 670 E CB -0.334 29.313 29.700 -0.088 0.000 0.743 670 E HN 0.341 nan 8.360 nan 0.000 0.453 671 A N 0.397 123.098 122.820 -0.199 0.000 1.902 671 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 671 A C 2.376 179.875 177.584 -0.142 0.000 1.181 671 A CA 1.708 53.637 52.037 -0.180 0.000 0.623 671 A CB -0.573 18.300 19.000 -0.212 0.000 0.818 671 A HN 0.305 nan 8.150 nan 0.000 0.443 672 S N -0.290 115.346 115.700 -0.107 0.000 2.399 672 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 672 S C 1.744 176.227 174.600 -0.194 0.000 1.022 672 S CA 1.464 59.631 58.200 -0.055 0.000 0.983 672 S CB -0.424 62.778 63.200 0.004 0.000 0.803 672 S HN 0.559 nan 8.310 nan 0.000 0.480 673 I N 0.863 121.313 120.570 -0.200 0.000 2.206 673 I HA -0.109 4.060 4.170 -0.000 0.000 0.239 673 I C 2.494 178.214 176.117 -0.661 0.000 1.078 673 I CA 0.969 62.079 61.300 -0.315 0.000 1.367 673 I CB -0.305 37.632 38.000 -0.105 0.000 1.078 673 I HN 0.275 nan 8.210 nan 0.000 0.413 674 M N 0.931 120.221 119.600 -0.517 0.000 2.106 674 M HA -0.184 4.296 4.480 -0.000 0.000 0.259 674 M C 2.080 178.116 176.300 -0.441 0.000 1.068 674 M CA 2.312 57.270 55.300 -0.570 0.000 1.100 674 M CB -0.494 31.936 32.600 -0.282 0.000 1.351 674 M HN 0.308 nan 8.290 nan 0.000 0.404 675 G N -0.478 108.121 108.800 -0.335 0.000 2.498 675 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.219 675 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.219 675 G C 1.205 175.924 174.900 -0.303 0.000 1.119 675 G CA 0.405 45.388 45.100 -0.194 0.000 0.766 675 G HN 0.628 nan 8.290 nan 0.000 0.552 676 Q N -0.882 118.469 119.800 -0.748 0.000 2.435 676 Q HA 0.096 4.436 4.340 -0.000 0.000 0.207 676 Q C -0.314 175.293 176.000 -0.654 0.000 0.956 676 Q CA 0.203 55.445 55.803 -0.936 0.000 0.917 676 Q CB 0.180 28.084 28.738 -1.389 0.000 0.997 676 Q HN 0.479 nan 8.270 nan 0.000 0.497 677 F N 0.439 120.277 119.950 -0.187 0.000 2.443 677 F HA 0.319 4.845 4.527 -0.001 0.000 0.335 677 F C -0.052 175.770 175.800 0.036 0.000 1.104 677 F CA -1.886 56.107 58.000 -0.012 0.000 1.013 677 F CB 1.233 40.148 39.000 -0.141 0.000 1.136 677 F HN -0.248 nan 8.300 nan 0.000 0.470 678 D N 2.133 122.722 120.400 0.314 0.000 2.346 678 D HA 0.171 4.810 4.640 -0.000 0.000 0.255 678 D C -1.466 174.852 176.300 0.030 0.000 1.276 678 D CA -0.068 54.005 54.000 0.122 0.000 0.941 678 D CB 0.242 41.081 40.800 0.064 0.000 1.199 678 D HN 0.597 nan 8.370 nan 0.000 0.537 679 H N 3.243 122.270 119.070 -0.073 0.000 2.974 679 H HA 0.288 4.844 4.556 0.000 0.000 0.366 679 H C -2.250 173.026 175.328 -0.088 0.000 1.155 679 H CA -1.528 54.411 56.048 -0.181 0.000 1.186 679 H CB 2.676 32.304 29.762 -0.223 0.000 1.799 679 H HN 0.050 nan 8.280 nan 0.000 0.541 680 P HA -0.042 nan 4.420 nan 0.000 0.222 680 P C 0.024 177.330 177.300 0.010 0.000 1.147 680 P CA 1.154 64.151 63.100 -0.172 0.000 0.790 680 P CB 0.327 31.872 31.700 -0.257 0.000 0.780 681 N N -1.034 117.812 118.700 0.243 0.000 2.238 681 N HA 0.230 4.970 4.740 -0.000 0.000 0.222 681 N C -0.079 175.526 175.510 0.159 0.000 1.133 681 N CA -0.083 53.089 53.050 0.203 0.000 0.854 681 N CB 0.227 38.831 38.487 0.195 0.000 1.041 681 N HN 0.133 nan 8.380 nan 0.000 0.510 682 I N 1.032 121.715 120.570 0.188 0.000 2.465 682 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 682 I C -0.201 176.009 176.117 0.154 0.000 1.014 682 I CA -1.008 60.389 61.300 0.162 0.000 1.093 682 I CB 1.908 39.986 38.000 0.130 0.000 1.267 682 I HN -0.109 nan 8.210 nan 0.000 0.431 683 I N 5.325 126.009 120.570 0.190 0.000 2.821 683 I HA -0.050 4.120 4.170 -0.000 0.000 0.294 683 I C 0.855 177.032 176.117 0.101 0.000 1.210 683 I CA 0.627 62.011 61.300 0.140 0.000 1.430 683 I CB -0.201 37.899 38.000 0.166 0.000 1.356 683 I HN 0.635 nan 8.210 nan 0.000 0.563 684 R N 6.027 126.563 120.500 0.060 0.000 2.298 684 R HA 0.251 4.591 4.340 -0.000 0.000 0.310 684 R C -0.671 175.641 176.300 0.020 0.000 1.068 684 R CA -0.784 55.337 56.100 0.034 0.000 0.957 684 R CB 0.659 30.972 30.300 0.021 0.000 1.003 684 R HN 0.437 nan 8.270 nan 0.000 0.454 685 L N 5.033 126.257 121.223 0.001 0.000 2.325 685 L HA 0.130 4.470 4.340 -0.000 0.000 0.284 685 L C 0.781 177.649 176.870 -0.003 0.000 1.089 685 L CA 0.437 55.270 54.840 -0.012 0.000 0.836 685 L CB 1.111 43.145 42.059 -0.042 0.000 1.184 685 L HN 0.729 nan 8.230 nan 0.000 0.444 686 E N 3.699 123.900 120.200 0.002 0.000 2.112 686 E HA 0.229 4.579 4.350 -0.000 0.000 0.190 686 E C 0.780 177.384 176.600 0.007 0.000 0.979 686 E CA 0.849 57.252 56.400 0.005 0.000 0.814 686 E CB 0.201 29.906 29.700 0.008 0.000 0.762 686 E HN 0.869 nan 8.360 nan 0.000 0.460 687 G N -0.503 108.300 108.800 0.004 0.000 2.327 687 G HA2 0.289 4.249 3.960 -0.000 0.000 0.291 687 G HA3 0.289 4.249 3.960 -0.000 0.000 0.291 687 G C -1.264 173.638 174.900 0.005 0.000 1.290 687 G CA -0.323 44.784 45.100 0.012 0.000 0.857 687 G HN 0.180 nan 8.290 nan 0.000 0.520 688 V N -2.835 117.092 119.914 0.022 0.000 3.040 688 V HA 0.919 5.039 4.120 -0.000 0.000 0.312 688 V C -0.561 175.564 176.094 0.051 0.000 1.115 688 V CA -1.144 61.165 62.300 0.014 0.000 0.998 688 V CB 1.745 33.548 31.823 -0.034 0.000 1.042 688 V HN 1.145 nan 8.190 nan 0.000 0.433 689 V N 2.594 122.539 119.914 0.051 0.000 2.350 689 V HA 0.536 4.656 4.120 -0.000 0.000 0.285 689 V C 0.947 177.072 176.094 0.053 0.000 1.014 689 V CA 0.584 62.920 62.300 0.060 0.000 0.831 689 V CB 0.996 32.851 31.823 0.053 0.000 1.000 689 V HN 1.219 nan 8.190 nan 0.000 0.433 690 T N 0.235 114.827 114.554 0.063 0.000 2.954 690 T HA 0.150 4.500 4.350 -0.000 0.000 0.252 690 T C 1.152 175.888 174.700 0.060 0.000 0.983 690 T CA -0.195 61.929 62.100 0.040 0.000 0.941 690 T CB 0.093 68.959 68.868 -0.003 0.000 1.141 690 T HN 0.435 nan 8.240 nan 0.000 0.500 691 K N 2.181 122.627 120.400 0.077 0.000 2.459 691 K HA 0.203 4.522 4.320 -0.000 0.000 0.193 691 K C 0.614 177.243 176.600 0.049 0.000 1.030 691 K CA 0.371 56.696 56.287 0.063 0.000 1.026 691 K CB 0.184 32.718 32.500 0.057 0.000 0.809 691 K HN 0.570 nan 8.250 nan 0.000 0.504 692 S N -0.020 115.709 115.700 0.048 0.000 2.661 692 S HA 0.512 4.981 4.470 -0.000 0.000 0.285 692 S C -1.063 173.566 174.600 0.048 0.000 1.138 692 S CA -1.131 57.096 58.200 0.044 0.000 0.855 692 S CB 2.231 65.453 63.200 0.036 0.000 1.136 692 S HN -0.073 nan 8.310 nan 0.000 0.484 693 K N 0.754 121.185 120.400 0.051 0.000 2.316 693 K HA 0.638 4.957 4.320 -0.000 0.000 0.251 693 K C -2.837 173.792 176.600 0.047 0.000 0.934 693 K CA -1.843 54.480 56.287 0.059 0.000 0.802 693 K CB 1.135 33.693 32.500 0.097 0.000 1.171 693 K HN 0.476 nan 8.250 nan 0.000 0.426 694 P HA 0.085 nan 4.420 nan 0.000 0.271 694 P C -0.671 176.636 177.300 0.011 0.000 1.218 694 P CA -0.596 62.521 63.100 0.027 0.000 0.780 694 P CB 0.483 32.191 31.700 0.014 0.000 0.901 695 V N 3.464 123.355 119.914 -0.038 0.000 2.740 695 V HA 0.149 4.268 4.120 -0.000 0.000 0.303 695 V C 0.524 176.665 176.094 0.079 0.000 1.054 695 V CA 0.536 62.826 62.300 -0.016 0.000 1.106 695 V CB -0.035 31.714 31.823 -0.123 0.000 0.957 695 V HN 0.512 nan 8.190 nan 0.000 0.486 696 M N 5.214 124.905 119.600 0.151 0.000 2.501 696 M HA 0.603 5.083 4.480 -0.000 0.000 0.293 696 M C -1.246 175.142 176.300 0.146 0.000 1.192 696 M CA -0.413 55.003 55.300 0.194 0.000 0.886 696 M CB 2.697 35.360 32.600 0.105 0.000 1.710 696 M HN 0.353 nan 8.290 nan 0.000 0.457 697 I N 2.096 122.736 120.570 0.116 0.000 2.436 697 I HA 0.510 4.679 4.170 -0.000 0.000 0.289 697 I C -0.976 175.149 176.117 0.013 0.000 1.010 697 I CA -0.987 60.288 61.300 -0.041 0.000 1.098 697 I CB 2.021 39.871 38.000 -0.252 0.000 1.266 697 I HN 0.309 nan 8.210 nan 0.000 0.434 698 V N 4.878 124.795 119.914 0.005 0.000 2.409 698 V HA 0.554 4.674 4.120 -0.000 0.000 0.291 698 V C 0.181 176.281 176.094 0.011 0.000 1.020 698 V CA -0.409 61.903 62.300 0.019 0.000 0.848 698 V CB 1.659 33.496 31.823 0.023 0.000 0.990 698 V HN 0.883 nan 8.190 nan 0.000 0.430 699 T N 0.598 115.163 114.554 0.020 0.000 2.907 699 T HA 0.655 5.005 4.350 -0.000 0.000 0.290 699 T C -0.138 174.575 174.700 0.022 0.000 1.066 699 T CA -0.836 61.277 62.100 0.021 0.000 1.012 699 T CB 1.965 70.853 68.868 0.033 0.000 1.184 699 T HN 0.815 nan 8.240 nan 0.000 0.522 703 E N 1.232 121.407 120.200 -0.041 0.000 2.097 703 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 703 E C 0.928 177.513 176.600 -0.025 0.000 1.000 703 E CA 1.906 58.292 56.400 -0.023 0.000 0.804 703 E CB 0.029 29.716 29.700 -0.022 0.000 0.740 703 E HN 0.679 nan 8.360 nan 0.000 0.454 704 N N -0.336 118.298 118.700 -0.109 0.000 2.322 704 N HA 0.200 4.940 4.740 -0.000 0.000 0.194 704 N C 0.407 175.867 175.510 -0.084 0.000 1.126 704 N CA 0.105 53.059 53.050 -0.161 0.000 0.845 704 N CB 0.946 39.047 38.487 -0.643 0.000 0.976 704 N HN 0.217 nan 8.380 nan 0.000 0.475 705 G N 0.491 109.268 108.800 -0.038 0.000 2.552 705 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 705 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 705 G C -0.356 174.552 174.900 0.013 0.000 1.234 705 G CA -0.439 44.671 45.100 0.017 0.000 0.944 705 G HN 0.235 nan 8.290 nan 0.000 0.568 706 S N 0.139 115.872 115.700 0.056 0.000 2.549 706 S HA 0.320 4.790 4.470 -0.000 0.000 0.279 706 S C 1.466 176.129 174.600 0.106 0.000 1.321 706 S CA 0.129 58.363 58.200 0.055 0.000 1.054 706 S CB 1.503 64.735 63.200 0.054 0.000 0.899 706 S HN 1.113 nan 8.310 nan 0.000 0.497 707 L N 3.507 124.778 121.223 0.080 0.000 2.093 707 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 707 L C 2.135 179.125 176.870 0.199 0.000 1.085 707 L CA 1.946 56.867 54.840 0.134 0.000 0.755 707 L CB -0.766 41.331 42.059 0.063 0.000 0.904 707 L HN 0.845 nan 8.230 nan 0.000 0.435 708 D N -1.102 119.385 120.400 0.145 0.000 2.097 708 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 708 D C 1.942 178.344 176.300 0.169 0.000 0.989 708 D CA 1.779 55.872 54.000 0.154 0.000 0.827 708 D CB -0.804 40.083 40.800 0.144 0.000 0.966 708 D HN 0.522 nan 8.370 nan 0.000 0.456 709 S N -0.266 115.531 115.700 0.162 0.000 2.402 709 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 709 S C 2.043 176.758 174.600 0.193 0.000 1.021 709 S CA 0.514 58.803 58.200 0.149 0.000 0.974 709 S CB -1.092 62.184 63.200 0.125 0.000 0.800 709 S HN 0.286 nan 8.310 nan 0.000 0.484 710 F N 2.609 122.633 119.950 0.124 0.000 2.102 710 F HA 0.104 4.631 4.527 -0.000 0.000 0.298 710 F C 1.931 177.913 175.800 0.303 0.000 1.105 710 F CA 1.200 59.323 58.000 0.204 0.000 1.239 710 F CB -0.441 38.677 39.000 0.196 0.000 0.991 710 F HN 0.128 nan 8.300 nan 0.000 0.474 711 L N -0.098 121.290 121.223 0.275 0.000 2.141 711 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 711 L C 2.583 179.571 176.870 0.198 0.000 1.094 711 L CA 1.103 56.106 54.840 0.271 0.000 0.763 711 L CB -0.625 41.582 42.059 0.247 0.000 0.908 711 L HN 0.062 nan 8.230 nan 0.000 0.437 712 R N 0.029 120.595 120.500 0.110 0.000 2.152 712 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 712 R C 1.940 178.189 176.300 -0.085 0.000 1.117 712 R CA 0.737 56.864 56.100 0.045 0.000 0.981 712 R CB -0.061 30.272 30.300 0.055 0.000 0.870 712 R HN 0.267 nan 8.270 nan 0.000 0.451 713 K N -0.146 120.126 120.400 -0.215 0.000 2.432 713 K HA -0.019 4.301 4.320 -0.000 0.000 0.196 713 K C 0.380 176.523 176.600 -0.761 0.000 1.038 713 K CA 0.773 56.771 56.287 -0.483 0.000 0.986 713 K CB 0.313 32.443 32.500 -0.618 0.000 0.782 713 K HN 0.361 nan 8.250 nan 0.000 0.485 714 H N 0.242 119.188 119.070 -0.207 0.000 2.651 714 H HA 0.101 4.657 4.556 -0.000 0.000 0.241 714 H C -0.752 174.348 175.328 -0.380 0.000 1.225 714 H CA -0.980 54.867 56.048 -0.335 0.000 0.942 714 H CB 0.002 29.445 29.762 -0.531 0.000 1.996 714 H HN 0.078 nan 8.280 nan 0.000 0.600 715 D N 1.177 121.394 120.400 -0.305 0.000 2.520 715 D HA 0.110 4.750 4.640 -0.000 0.000 0.243 715 D C 1.099 176.889 176.300 -0.850 0.000 1.160 715 D CA 1.169 54.816 54.000 -0.589 0.000 0.877 715 D CB 0.424 41.038 40.800 -0.311 0.000 1.150 715 D HN 0.522 nan 8.370 nan 0.000 0.494 716 A N 3.675 125.488 122.820 -1.680 0.000 2.899 716 A HA -0.304 4.016 4.320 -0.000 0.000 0.257 716 A C 1.353 178.662 177.584 -0.457 0.000 1.335 716 A CA 1.662 53.159 52.037 -0.901 0.000 0.924 716 A CB -2.126 16.608 19.000 -0.443 0.000 1.105 716 A HN 0.723 nan 8.150 nan 0.000 0.765 717 Q N -1.922 117.581 119.800 -0.494 0.000 2.356 717 Q HA 0.359 4.698 4.340 -0.000 0.000 0.205 717 Q C -0.253 175.509 176.000 -0.397 0.000 0.901 717 Q CA 0.216 55.764 55.803 -0.424 0.000 0.938 717 Q CB 0.380 28.786 28.738 -0.553 0.000 1.081 717 Q HN 0.736 nan 8.270 nan 0.000 0.517 718 F N 0.655 120.718 119.950 0.188 0.000 2.483 718 F HA 0.257 4.784 4.527 -0.001 0.000 0.329 718 F C 0.993 176.873 175.800 0.134 0.000 1.064 718 F CA -1.330 56.763 58.000 0.155 0.000 0.986 718 F CB 0.951 40.054 39.000 0.172 0.000 1.218 718 F HN -0.206 nan 8.300 nan 0.000 0.484 719 T N -1.691 113.038 114.554 0.291 0.000 2.828 719 T HA 0.254 4.604 4.350 -0.000 0.000 0.290 719 T C 1.057 175.845 174.700 0.147 0.000 1.019 719 T CA -0.731 61.470 62.100 0.168 0.000 1.031 719 T CB 1.008 69.944 68.868 0.112 0.000 1.001 719 T HN 0.330 nan 8.240 nan 0.000 0.531 720 V N 1.650 121.623 119.914 0.099 0.000 2.407 720 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 720 V C 2.563 178.681 176.094 0.041 0.000 1.055 720 V CA 1.337 63.676 62.300 0.065 0.000 1.049 720 V CB -0.816 31.036 31.823 0.048 0.000 0.662 720 V HN 0.791 nan 8.190 nan 0.000 0.455 721 I N -0.264 120.331 120.570 0.042 0.000 2.315 721 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 721 I C 2.558 178.683 176.117 0.014 0.000 1.117 721 I CA 1.500 62.815 61.300 0.025 0.000 1.404 721 I CB -0.979 37.036 38.000 0.025 0.000 1.071 721 I HN 0.461 nan 8.210 nan 0.000 0.419 722 Q N 0.436 120.253 119.800 0.027 0.000 2.050 722 Q HA -0.177 4.162 4.340 -0.000 0.000 0.202 722 Q C 2.434 178.393 176.000 -0.068 0.000 0.980 722 Q CA 1.342 57.135 55.803 -0.017 0.000 0.840 722 Q CB -0.102 28.644 28.738 0.013 0.000 0.898 722 Q HN 0.479 nan 8.270 nan 0.000 0.424 723 L N -0.182 121.017 121.223 -0.039 0.000 2.046 723 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 723 L C 2.366 179.203 176.870 -0.055 0.000 1.077 723 L CA 0.756 55.547 54.840 -0.080 0.000 0.747 723 L CB -0.531 41.479 42.059 -0.083 0.000 0.896 723 L HN 0.103 nan 8.230 nan 0.000 0.432 724 V N 0.365 120.265 119.914 -0.023 0.000 2.407 724 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 724 V C 2.648 178.741 176.094 -0.002 0.000 1.055 724 V CA 1.981 64.279 62.300 -0.003 0.000 1.049 724 V CB -1.261 30.566 31.823 0.007 0.000 0.662 724 V HN 0.581 nan 8.190 nan 0.000 0.455 725 G N -0.610 108.179 108.800 -0.017 0.000 2.440 725 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 725 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 725 G C 1.617 176.501 174.900 -0.027 0.000 1.154 725 G CA 1.223 46.310 45.100 -0.022 0.000 0.767 725 G HN 0.436 nan 8.290 nan 0.000 0.552 726 M N -0.181 119.387 119.600 -0.052 0.000 2.086 726 M HA 0.038 4.518 4.480 -0.000 0.000 0.261 726 M C 2.593 178.893 176.300 -0.002 0.000 1.067 726 M CA 1.190 56.458 55.300 -0.054 0.000 1.116 726 M CB -0.426 32.118 32.600 -0.093 0.000 1.348 726 M HN 0.132 nan 8.290 nan 0.000 0.407 727 L N -0.787 120.446 121.223 0.017 0.000 2.093 727 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 727 L C 2.808 179.781 176.870 0.173 0.000 1.085 727 L CA 0.919 55.819 54.840 0.100 0.000 0.755 727 L CB -0.644 41.463 42.059 0.081 0.000 0.904 727 L HN 0.298 nan 8.230 nan 0.000 0.435 728 R N 0.572 121.127 120.500 0.092 0.000 2.075 728 R HA -0.122 4.217 4.340 -0.000 0.000 0.232 728 R C 2.139 178.473 176.300 0.056 0.000 1.126 728 R CA 1.550 57.692 56.100 0.069 0.000 0.963 728 R CB -0.728 29.593 30.300 0.036 0.000 0.858 728 R HN 0.398 nan 8.270 nan 0.000 0.435 729 G N 1.473 110.300 108.800 0.044 0.000 2.491 729 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 729 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 729 G C 1.683 176.612 174.900 0.048 0.000 1.180 729 G CA 1.123 46.247 45.100 0.039 0.000 0.774 729 G HN 0.333 nan 8.290 nan 0.000 0.562 730 I N 1.500 122.115 120.570 0.075 0.000 2.163 730 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 730 I C 3.306 179.453 176.117 0.050 0.000 1.085 730 I CA 1.122 62.479 61.300 0.095 0.000 1.347 730 I CB -0.278 37.834 38.000 0.186 0.000 1.044 730 I HN 0.249 nan 8.210 nan 0.000 0.408 731 A N -0.386 122.479 122.820 0.076 0.000 1.933 731 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 731 A C 2.492 179.969 177.584 -0.178 0.000 1.175 731 A CA 2.220 54.150 52.037 -0.179 0.000 0.628 731 A CB -0.773 18.111 19.000 -0.194 0.000 0.814 731 A HN 0.404 nan 8.150 nan 0.000 0.444 732 S N -0.687 114.973 115.700 -0.066 0.000 2.368 732 S HA -0.010 4.460 4.470 -0.000 0.000 0.224 732 S C 2.049 176.537 174.600 -0.187 0.000 1.029 732 S CA 1.645 59.829 58.200 -0.027 0.000 0.988 732 S CB -0.656 62.611 63.200 0.110 0.000 0.838 732 S HN 0.681 nan 8.310 nan 0.000 0.462 733 G N 1.561 110.245 108.800 -0.195 0.000 2.418 733 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 733 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 733 G C 1.457 176.095 174.900 -0.437 0.000 1.158 733 G CA 0.984 45.859 45.100 -0.374 0.000 0.771 733 G HN 0.423 nan 8.290 nan 0.000 0.545 734 M N 0.500 119.796 119.600 -0.507 0.000 2.229 734 M HA 0.057 4.536 4.480 -0.000 0.000 0.264 734 M C 2.310 178.103 176.300 -0.845 0.000 1.063 734 M CA 0.796 55.579 55.300 -0.862 0.000 1.114 734 M CB -0.781 30.895 32.600 -1.539 0.000 1.387 734 M HN 0.172 nan 8.290 nan 0.000 0.420 735 K N -0.223 119.849 120.400 -0.547 0.000 2.057 735 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 735 K C 2.066 178.593 176.600 -0.121 0.000 1.049 735 K CA 1.487 57.665 56.287 -0.181 0.000 0.931 735 K CB -0.475 32.004 32.500 -0.034 0.000 0.714 735 K HN 0.294 nan 8.250 nan 0.000 0.440 736 Y N 1.653 121.739 120.300 -0.356 0.000 2.163 736 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 736 Y C 2.111 177.856 175.900 -0.258 0.000 1.136 736 Y CA 1.290 59.209 58.100 -0.301 0.000 1.147 736 Y CB -0.409 37.743 38.460 -0.513 0.000 0.987 736 Y HN -0.031 nan 8.280 nan 0.000 0.509 737 L N -0.407 120.544 121.223 -0.452 0.000 2.042 737 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 737 L C 2.635 179.379 176.870 -0.211 0.000 1.076 737 L CA 1.834 56.385 54.840 -0.481 0.000 0.749 737 L CB -0.946 40.898 42.059 -0.359 0.000 0.893 737 L HN 0.321 nan 8.230 nan 0.000 0.432 738 S N -1.254 114.356 115.700 -0.149 0.000 2.383 738 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 738 S C 1.574 176.170 174.600 -0.007 0.000 1.026 738 S CA 1.076 59.275 58.200 -0.001 0.000 0.981 738 S CB -0.442 62.843 63.200 0.142 0.000 0.818 738 S HN 0.317 nan 8.310 nan 0.000 0.472 739 D N 1.447 121.815 120.400 -0.053 0.000 2.182 739 D HA -0.016 4.624 4.640 -0.000 0.000 0.201 739 D C 1.654 177.914 176.300 -0.067 0.000 0.986 739 D CA 1.046 55.023 54.000 -0.038 0.000 0.847 739 D CB -0.222 40.569 40.800 -0.015 0.000 0.942 739 D HN 0.342 nan 8.370 nan 0.000 0.467 740 M N -1.192 118.321 119.600 -0.146 0.000 2.556 740 M HA 0.166 4.646 4.480 -0.000 0.000 0.245 740 M C 1.229 177.596 176.300 0.111 0.000 1.128 740 M CA 0.555 55.830 55.300 -0.042 0.000 1.069 740 M CB -0.076 32.505 32.600 -0.032 0.000 1.469 740 M HN 0.115 nan 8.290 nan 0.000 0.494 741 G N 1.014 109.865 108.800 0.085 0.000 2.147 741 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.244 741 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.244 741 G C -0.272 174.712 174.900 0.140 0.000 1.005 741 G CA -0.020 45.149 45.100 0.116 0.000 0.713 741 G HN 0.547 nan 8.290 nan 0.000 0.515 742 Y N 0.703 120.968 120.300 -0.058 0.000 2.341 742 Y HA 0.542 5.091 4.550 -0.000 0.000 0.340 742 Y C 0.246 176.076 175.900 -0.117 0.000 0.997 742 Y CA -0.897 57.071 58.100 -0.220 0.000 1.149 742 Y CB 1.414 39.692 38.460 -0.304 0.000 1.171 742 Y HN 0.144 nan 8.280 nan 0.000 0.494 743 V N 7.132 126.705 119.914 -0.569 0.000 2.364 743 V HA 0.050 4.170 4.120 -0.000 0.000 0.272 743 V C 1.091 176.808 176.094 -0.628 0.000 1.036 743 V CA -0.392 61.690 62.300 -0.362 0.000 0.880 743 V CB 0.877 32.601 31.823 -0.165 0.000 0.991 743 V HN 0.906 nan 8.190 nan 0.000 0.460 744 H N 5.517 124.383 119.070 -0.340 0.000 2.333 744 H HA -0.008 4.548 4.556 -0.000 0.000 0.302 744 H C 1.607 176.811 175.328 -0.206 0.000 1.075 744 H CA 1.956 57.877 56.048 -0.212 0.000 1.348 744 H CB 0.382 30.129 29.762 -0.024 0.000 1.393 744 H HN 0.742 nan 8.280 nan 0.000 0.509 745 R N -0.942 119.608 120.500 0.084 0.000 3.862 745 R HA -0.191 4.149 4.340 -0.000 0.000 0.470 745 R C -0.185 176.199 176.300 0.139 0.000 0.879 745 R CA 1.425 57.539 56.100 0.025 0.000 1.508 745 R CB -1.539 28.509 30.300 -0.419 0.000 2.170 745 R HN 0.323 nan 8.270 nan 0.000 0.496 746 D N 0.334 120.918 120.400 0.308 0.000 2.819 746 D HA 0.157 4.797 4.640 -0.000 0.000 0.326 746 D C -0.963 175.376 176.300 0.064 0.000 1.408 746 D CA -0.416 53.687 54.000 0.173 0.000 0.811 746 D CB 0.401 41.243 40.800 0.070 0.000 1.148 746 D HN 0.036 nan 8.370 nan 0.000 0.457 747 L N 1.654 122.865 121.223 -0.020 0.000 2.433 747 L HA 0.596 4.936 4.340 -0.000 0.000 0.275 747 L C -0.534 176.260 176.870 -0.127 0.000 1.128 747 L CA 0.146 54.836 54.840 -0.251 0.000 0.875 747 L CB 0.130 42.121 42.059 -0.112 0.000 1.171 747 L HN 0.147 nan 8.230 nan 0.000 0.463 748 A N 4.030 126.692 122.820 -0.262 0.000 2.604 748 A HA 0.724 5.044 4.320 -0.000 0.000 0.295 748 A C 0.576 178.067 177.584 -0.154 0.000 1.067 748 A CA -0.161 51.653 52.037 -0.372 0.000 0.683 748 A CB 0.779 19.083 19.000 -1.160 0.000 1.281 748 A HN 0.985 nan 8.150 nan 0.000 0.407 749 A N 0.928 123.766 122.820 0.031 0.000 1.978 749 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 749 A C 1.952 179.530 177.584 -0.009 0.000 1.170 749 A CA 2.017 54.079 52.037 0.042 0.000 0.636 749 A CB -0.601 18.477 19.000 0.130 0.000 0.810 749 A HN 1.067 nan 8.150 nan 0.000 0.448 750 R N -0.810 119.656 120.500 -0.058 0.000 2.241 750 R HA -0.026 4.314 4.340 -0.000 0.000 0.224 750 R C 0.279 176.530 176.300 -0.082 0.000 1.101 750 R CA 1.501 57.565 56.100 -0.060 0.000 0.995 750 R CB -0.423 29.822 30.300 -0.092 0.000 0.870 750 R HN 0.347 nan 8.270 nan 0.000 0.463 751 N N 0.523 119.145 118.700 -0.130 0.000 2.251 751 N HA 0.169 4.909 4.740 -0.000 0.000 0.217 751 N C -0.653 174.790 175.510 -0.112 0.000 1.124 751 N CA 0.122 53.100 53.050 -0.121 0.000 0.843 751 N CB 0.651 39.045 38.487 -0.154 0.000 1.024 751 N HN 0.143 nan 8.380 nan 0.000 0.501 752 I N 1.344 121.867 120.570 -0.078 0.000 2.441 752 I HA 0.387 4.557 4.170 -0.000 0.000 0.295 752 I C 0.179 176.276 176.117 -0.032 0.000 0.994 752 I CA -0.628 60.638 61.300 -0.058 0.000 1.144 752 I CB 1.838 39.809 38.000 -0.048 0.000 1.314 752 I HN -0.233 nan 8.210 nan 0.000 0.445 753 L N 6.049 127.254 121.223 -0.030 0.000 2.330 753 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 753 L C -0.455 176.373 176.870 -0.070 0.000 1.013 753 L CA -0.721 54.099 54.840 -0.034 0.000 0.816 753 L CB 2.740 44.791 42.059 -0.013 0.000 1.287 753 L HN 0.469 nan 8.230 nan 0.000 0.435 754 I N 2.021 122.517 120.570 -0.124 0.000 2.569 754 I HA 0.355 4.524 4.170 -0.000 0.000 0.290 754 I C -0.893 175.087 176.117 -0.229 0.000 1.088 754 I CA -0.478 60.699 61.300 -0.206 0.000 1.047 754 I CB 1.728 39.530 38.000 -0.329 0.000 1.237 754 I HN 0.763 nan 8.210 nan 0.000 0.421 755 N N 3.929 122.522 118.700 -0.179 0.000 2.495 755 N HA 0.227 4.967 4.740 -0.000 0.000 0.294 755 N C 0.812 176.230 175.510 -0.153 0.000 1.276 755 N CA 0.058 53.027 53.050 -0.135 0.000 0.973 755 N CB 0.508 38.947 38.487 -0.080 0.000 1.143 755 N HN 0.558 nan 8.380 nan 0.000 0.589 756 S N -1.175 114.470 115.700 -0.091 0.000 2.442 756 S HA -0.125 4.345 4.470 -0.000 0.000 0.236 756 S C 0.629 175.194 174.600 -0.059 0.000 1.007 756 S CA 0.994 59.156 58.200 -0.063 0.000 0.965 756 S CB -0.942 62.243 63.200 -0.025 0.000 0.773 756 S HN 0.686 nan 8.310 nan 0.000 0.504 757 N N 1.217 119.876 118.700 -0.068 0.000 2.268 757 N HA 0.458 5.198 4.740 -0.000 0.000 0.204 757 N C -0.238 175.220 175.510 -0.088 0.000 1.124 757 N CA 0.246 53.261 53.050 -0.058 0.000 0.838 757 N CB 0.134 38.594 38.487 -0.045 0.000 0.994 757 N HN 0.232 nan 8.380 nan 0.000 0.489 758 L N -1.210 119.929 121.223 -0.141 0.000 4.560 758 L HA -0.192 4.148 4.340 -0.000 0.000 0.415 758 L C -0.606 176.170 176.870 -0.158 0.000 1.123 758 L CA -0.110 54.611 54.840 -0.199 0.000 0.991 758 L CB -2.133 39.808 42.059 -0.197 0.000 2.127 758 L HN -0.017 nan 8.230 nan 0.000 0.765 759 V N 0.423 120.266 119.914 -0.119 0.000 2.508 759 V HA 0.089 4.208 4.120 -0.000 0.000 0.281 759 V C 0.872 176.914 176.094 -0.087 0.000 1.041 759 V CA 0.030 62.279 62.300 -0.085 0.000 1.016 759 V CB 1.228 33.013 31.823 -0.062 0.000 0.984 759 V HN 0.327 nan 8.190 nan 0.000 0.478 760 C N 6.338 125.599 119.300 -0.065 0.000 2.341 760 C HA 0.610 5.070 4.460 -0.000 0.000 0.338 760 C C 0.281 175.260 174.990 -0.018 0.000 1.257 760 C CA -1.012 57.974 59.018 -0.053 0.000 1.883 760 C CB 0.270 27.984 27.740 -0.044 0.000 2.334 760 C HN 0.853 nan 8.230 nan 0.000 0.524 761 K N 2.203 122.595 120.400 -0.013 0.000 2.468 761 K HA 0.524 4.844 4.320 -0.000 0.000 0.252 761 K C -1.246 175.360 176.600 0.009 0.000 0.932 761 K CA -0.615 55.682 56.287 0.017 0.000 0.794 761 K CB 2.045 34.565 32.500 0.034 0.000 1.241 761 K HN 0.392 nan 8.250 nan 0.000 0.428 762 V N 1.811 121.734 119.914 0.014 0.000 2.637 762 V HA 0.117 4.237 4.120 -0.000 0.000 0.296 762 V C 0.480 176.588 176.094 0.024 0.000 1.046 762 V CA 0.238 62.513 62.300 -0.042 0.000 1.066 762 V CB 1.197 32.975 31.823 -0.076 0.000 0.968 762 V HN 0.838 nan 8.190 nan 0.000 0.483 763 S N 1.886 117.517 115.700 -0.115 0.000 2.900 763 S HA 0.553 5.023 4.470 -0.000 0.000 0.320 763 S C -0.321 174.072 174.600 -0.344 0.000 1.130 763 S CA 0.101 58.245 58.200 -0.092 0.000 0.863 763 S CB 1.277 64.475 63.200 -0.002 0.000 1.295 763 S HN 1.071 nan 8.310 nan 0.000 0.596 764 D N -0.293 120.000 120.400 -0.178 0.000 2.778 764 D HA -0.155 4.484 4.640 -0.000 0.000 0.246 764 D C -0.974 175.100 176.300 -0.378 0.000 1.107 764 D CA 0.450 54.355 54.000 -0.158 0.000 0.732 764 D CB -1.857 38.899 40.800 -0.073 0.000 1.055 764 D HN 0.343 nan 8.370 nan 0.000 0.429 765 F N 0.261 120.200 119.950 -0.019 0.000 2.954 765 F HA 0.451 4.978 4.527 -0.000 0.000 0.300 765 F C 1.844 177.625 175.800 -0.033 0.000 1.206 765 F CA 0.265 58.222 58.000 -0.072 0.000 1.345 765 F CB 0.388 39.345 39.000 -0.072 0.000 1.206 765 F HN 0.210 nan 8.300 nan 0.000 0.537 788 I N 1.076 121.749 120.570 0.171 0.000 2.194 788 I HA -0.258 3.912 4.170 -0.000 0.000 0.246 788 I C 2.490 178.594 176.117 -0.023 0.000 1.093 788 I CA 1.477 62.799 61.300 0.038 0.000 1.355 788 I CB -0.248 37.725 38.000 -0.044 0.000 1.046 788 I HN 0.283 nan 8.210 nan 0.000 0.413 789 R N -0.788 119.701 120.500 -0.018 0.000 2.152 789 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 789 R C 1.621 177.752 176.300 -0.282 0.000 1.117 789 R CA 1.216 57.127 56.100 -0.316 0.000 0.981 789 R CB -0.196 29.705 30.300 -0.664 0.000 0.870 789 R HN 0.474 nan 8.270 nan 0.000 0.451 790 W N 0.009 121.390 121.300 0.135 0.000 3.177 790 W HA 0.190 4.850 4.660 -0.000 0.000 0.309 790 W C -0.063 176.610 176.519 0.256 0.000 1.224 790 W CA -0.118 57.359 57.345 0.220 0.000 1.718 790 W CB 0.462 30.024 29.460 0.171 0.000 1.078 790 W HN -0.137 nan 8.180 nan 0.000 0.618 791 T N 1.541 116.254 114.554 0.264 0.000 2.875 791 T HA 0.189 4.539 4.350 -0.000 0.000 0.284 791 T C 0.630 175.091 174.700 -0.398 0.000 0.995 791 T CA -0.192 61.942 62.100 0.057 0.000 1.060 791 T CB 1.952 70.850 68.868 0.050 0.000 0.967 791 T HN -0.110 nan 8.240 nan 0.000 0.476 792 S N 3.305 118.633 115.700 -0.621 0.000 2.584 792 S HA 0.160 4.630 4.470 -0.000 0.000 0.270 792 S C -1.757 172.285 174.600 -0.930 0.000 1.346 792 S CA -1.041 56.388 58.200 -1.285 0.000 1.018 792 S CB 0.460 63.252 63.200 -0.681 0.000 0.899 792 S HN 0.344 nan 8.310 nan 0.000 0.542 793 P HA -0.167 nan 4.420 nan 0.000 0.215 793 P C 1.670 178.752 177.300 -0.363 0.000 1.153 793 P CA 1.440 64.203 63.100 -0.561 0.000 0.853 793 P CB -0.105 31.323 31.700 -0.454 0.000 0.788 794 E N 0.322 120.319 120.200 -0.339 0.000 2.150 794 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 794 E C 1.835 178.158 176.600 -0.461 0.000 0.985 794 E CA 1.582 57.843 56.400 -0.232 0.000 0.814 794 E CB -1.141 28.466 29.700 -0.156 0.000 0.752 794 E HN 0.150 nan 8.360 nan 0.000 0.466 795 A N 1.599 124.057 122.820 -0.603 0.000 1.929 795 A HA 0.021 4.341 4.320 -0.000 0.000 0.216 795 A C 2.390 179.612 177.584 -0.604 0.000 1.176 795 A CA 0.960 52.447 52.037 -0.917 0.000 0.628 795 A CB -0.530 17.700 19.000 -1.284 0.000 0.816 795 A HN 0.235 nan 8.150 nan 0.000 0.444 796 I N -0.309 120.024 120.570 -0.395 0.000 2.202 796 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 796 I C 2.974 179.007 176.117 -0.140 0.000 1.091 796 I CA 1.051 62.218 61.300 -0.222 0.000 1.368 796 I CB -0.322 37.550 38.000 -0.214 0.000 1.058 796 I HN 0.353 nan 8.210 nan 0.000 0.410 797 A N 0.702 123.454 122.820 -0.113 0.000 1.873 797 A HA -0.196 4.124 4.320 -0.000 0.000 0.215 797 A C 1.590 179.256 177.584 0.137 0.000 1.186 797 A CA 1.919 53.967 52.037 0.019 0.000 0.616 797 A CB -0.542 18.505 19.000 0.078 0.000 0.823 797 A HN 0.717 nan 8.150 nan 0.000 0.442 798 Y N -4.801 115.416 120.300 -0.138 0.000 2.810 798 Y HA 0.562 5.112 4.550 -0.000 0.000 0.244 798 Y C 0.257 176.100 175.900 -0.096 0.000 1.092 798 Y CA -0.609 57.435 58.100 -0.094 0.000 1.130 798 Y CB -0.127 38.289 38.460 -0.073 0.000 1.219 798 Y HN 0.210 nan 8.280 nan 0.000 0.616 799 R N 0.051 120.368 120.500 -0.305 0.000 3.641 799 R HA -0.221 4.119 4.340 -0.000 0.000 0.286 799 R C -0.388 175.646 176.300 -0.442 0.000 1.153 799 R CA 0.980 56.912 56.100 -0.279 0.000 0.775 799 R CB -1.173 29.163 30.300 0.059 0.000 1.215 799 R HN 0.319 nan 8.270 nan 0.000 0.474 800 K N 1.488 121.382 120.400 -0.843 0.000 2.127 800 K HA 0.186 4.505 4.320 -0.000 0.000 0.261 800 K C -0.938 175.331 176.600 -0.551 0.000 1.129 800 K CA 0.151 56.007 56.287 -0.717 0.000 0.993 800 K CB -0.112 31.791 32.500 -0.994 0.000 1.410 800 K HN 0.043 nan 8.250 nan 0.000 0.380 801 F N 2.172 122.006 119.950 -0.192 0.000 2.405 801 F HA 0.366 4.893 4.527 -0.000 0.000 0.355 801 F C 0.974 176.721 175.800 -0.087 0.000 1.121 801 F CA -0.118 57.810 58.000 -0.120 0.000 1.112 801 F CB 1.462 40.399 39.000 -0.106 0.000 1.126 801 F HN 0.460 nan 8.300 nan 0.000 0.481 802 T N -2.228 112.387 114.554 0.102 0.000 2.812 802 T HA 0.274 4.624 4.350 -0.000 0.000 0.294 802 T C 0.878 175.638 174.700 0.101 0.000 1.159 802 T CA -0.189 61.952 62.100 0.069 0.000 1.008 802 T CB 1.149 70.033 68.868 0.026 0.000 1.289 802 T HN 0.393 nan 8.240 nan 0.000 0.514 803 S N 0.581 116.338 115.700 0.096 0.000 2.402 803 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 803 S C 2.346 177.018 174.600 0.121 0.000 1.030 803 S CA 1.112 59.403 58.200 0.152 0.000 1.003 803 S CB -1.270 62.017 63.200 0.145 0.000 0.813 803 S HN 1.190 nan 8.310 nan 0.000 0.477 804 A N 2.138 124.993 122.820 0.058 0.000 2.015 804 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 804 A C 2.488 180.134 177.584 0.103 0.000 1.163 804 A CA 1.764 53.820 52.037 0.031 0.000 0.646 804 A CB -1.042 17.972 19.000 0.022 0.000 0.806 804 A HN 0.807 nan 8.150 nan 0.000 0.448 805 S N -0.128 115.639 115.700 0.110 0.000 2.406 805 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 805 S C 1.325 176.094 174.600 0.282 0.000 1.020 805 S CA 1.127 59.415 58.200 0.146 0.000 0.965 805 S CB -0.355 62.855 63.200 0.017 0.000 0.798 805 S HN 0.460 nan 8.310 nan 0.000 0.488 806 D N 1.757 122.329 120.400 0.288 0.000 2.144 806 D HA -0.011 4.628 4.640 -0.000 0.000 0.200 806 D C 2.064 178.627 176.300 0.437 0.000 0.978 806 D CA 0.777 55.012 54.000 0.392 0.000 0.833 806 D CB -0.476 40.593 40.800 0.447 0.000 0.961 806 D HN 0.302 nan 8.370 nan 0.000 0.470 807 V N 0.864 120.868 119.914 0.151 0.000 2.343 807 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 807 V C 2.194 178.404 176.094 0.195 0.000 1.051 807 V CA 1.314 63.539 62.300 -0.125 0.000 1.036 807 V CB -0.487 31.093 31.823 -0.405 0.000 0.654 807 V HN 0.404 nan 8.190 nan 0.000 0.451 808 W N 1.199 122.577 121.300 0.131 0.000 2.318 808 W HA -0.249 4.411 4.660 -0.000 0.000 0.313 808 W C 2.542 179.275 176.519 0.357 0.000 1.221 808 W CA 2.374 59.877 57.345 0.262 0.000 1.266 808 W CB -0.593 28.984 29.460 0.194 0.000 1.150 808 W HN 0.347 nan 8.180 nan 0.000 0.496 809 S N -0.235 115.848 115.700 0.640 0.000 2.382 809 S HA -0.271 4.199 4.470 -0.000 0.000 0.228 809 S C 1.486 176.349 174.600 0.439 0.000 1.027 809 S CA 1.655 60.196 58.200 0.569 0.000 0.991 809 S CB -1.142 62.349 63.200 0.485 0.000 0.823 809 S HN 0.429 nan 8.310 nan 0.000 0.469 810 Y N 2.555 123.036 120.300 0.302 0.000 2.165 810 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 810 Y C 2.410 178.388 175.900 0.131 0.000 1.155 810 Y CA 1.265 59.505 58.100 0.234 0.000 1.164 810 Y CB -0.975 37.673 38.460 0.313 0.000 0.978 810 Y HN 0.229 nan 8.280 nan 0.000 0.513 811 G N 0.943 109.799 108.800 0.093 0.000 2.469 811 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 811 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 811 G C 1.550 176.536 174.900 0.143 0.000 1.150 811 G CA 1.406 46.377 45.100 -0.215 0.000 0.763 811 G HN 0.415 nan 8.290 nan 0.000 0.561 812 I N 0.808 121.624 120.570 0.409 0.000 2.252 812 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 812 I C 2.992 179.282 176.117 0.288 0.000 1.102 812 I CA 0.652 62.161 61.300 0.347 0.000 1.385 812 I CB -1.251 36.843 38.000 0.158 0.000 1.064 812 I HN 0.043 nan 8.210 nan 0.000 0.414 813 V N 1.066 121.093 119.914 0.188 0.000 2.332 813 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 813 V C 2.594 178.646 176.094 -0.070 0.000 1.055 813 V CA 1.458 63.798 62.300 0.066 0.000 1.038 813 V CB -0.747 31.025 31.823 -0.085 0.000 0.651 813 V HN 0.321 nan 8.190 nan 0.000 0.450 814 L N -0.469 120.609 121.223 -0.241 0.000 2.013 814 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 814 L C 2.058 178.929 176.870 0.003 0.000 1.073 814 L CA 2.301 57.018 54.840 -0.204 0.000 0.753 814 L CB -0.947 40.952 42.059 -0.268 0.000 0.890 814 L HN 0.539 nan 8.230 nan 0.000 0.432 815 W N 0.736 122.009 121.300 -0.044 0.000 2.358 815 W HA -0.176 4.484 4.660 -0.000 0.000 0.303 815 W C 2.403 178.922 176.519 0.001 0.000 1.208 815 W CA 2.006 59.373 57.345 0.036 0.000 1.274 815 W CB -0.030 29.526 29.460 0.161 0.000 1.138 815 W HN 0.256 nan 8.180 nan 0.000 0.515 816 E N -0.388 119.980 120.200 0.280 0.000 2.085 816 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 816 E C 2.064 178.620 176.600 -0.073 0.000 0.994 816 E CA 1.974 58.450 56.400 0.127 0.000 0.801 816 E CB -0.595 29.259 29.700 0.255 0.000 0.743 816 E HN 0.171 nan 8.360 nan 0.000 0.453 817 V N 1.193 121.057 119.914 -0.084 0.000 2.307 817 V HA -0.250 3.869 4.120 -0.000 0.000 0.245 817 V C 2.193 178.101 176.094 -0.310 0.000 1.045 817 V CA 1.389 63.587 62.300 -0.170 0.000 1.024 817 V CB -0.290 31.448 31.823 -0.142 0.000 0.651 817 V HN 0.339 nan 8.190 nan 0.000 0.449 818 M N 0.710 120.151 119.600 -0.266 0.000 2.460 818 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 818 M C 2.006 178.140 176.300 -0.277 0.000 1.071 818 M CA 1.508 56.650 55.300 -0.264 0.000 1.096 818 M CB -1.237 31.259 32.600 -0.172 0.000 1.408 818 M HN 0.615 nan 8.290 nan 0.000 0.463 819 S N -2.090 113.373 115.700 -0.396 0.000 2.572 819 S HA 0.079 4.549 4.470 -0.000 0.000 0.228 819 S C 0.195 174.770 174.600 -0.042 0.000 0.963 819 S CA -0.591 57.392 58.200 -0.361 0.000 0.939 819 S CB -0.599 62.030 63.200 -0.951 0.000 0.804 819 S HN 0.450 nan 8.310 nan 0.000 0.480 820 Y N 1.290 121.523 120.300 -0.112 0.000 3.305 820 Y HA -0.182 4.368 4.550 -0.001 0.000 0.212 820 Y C 1.346 177.245 175.900 -0.002 0.000 1.248 820 Y CA 0.766 58.855 58.100 -0.018 0.000 1.359 820 Y CB -1.835 36.617 38.460 -0.015 0.000 1.407 820 Y HN 0.748 nan 8.280 nan 0.000 0.572 821 G N -0.162 108.680 108.800 0.071 0.000 2.137 821 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.237 821 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.237 821 G C 0.054 175.032 174.900 0.131 0.000 1.002 821 G CA 0.129 45.299 45.100 0.117 0.000 0.702 821 G HN 0.636 nan 8.290 nan 0.000 0.515 822 E N -0.083 120.163 120.200 0.076 0.000 2.415 822 E HA 0.292 4.641 4.350 -0.000 0.000 0.262 822 E C 0.966 177.720 176.600 0.257 0.000 1.038 822 E CA -0.561 55.928 56.400 0.149 0.000 0.921 822 E CB 0.328 30.069 29.700 0.067 0.000 0.950 822 E HN 0.417 nan 8.360 nan 0.000 0.438 823 R N 4.635 125.285 120.500 0.251 0.000 2.347 823 R HA 0.185 4.525 4.340 -0.000 0.000 0.304 823 R C -2.290 173.950 176.300 -0.101 0.000 1.072 823 R CA -1.626 54.574 56.100 0.167 0.000 0.980 823 R CB 0.499 30.900 30.300 0.168 0.000 0.986 823 R HN 0.286 nan 8.270 nan 0.000 0.448 824 P HA -0.059 nan 4.420 nan 0.000 0.264 824 P C -1.036 175.742 177.300 -0.869 0.000 1.193 824 P CA 0.474 63.022 63.100 -0.919 0.000 0.763 824 P CB 0.073 31.206 31.700 -0.944 0.000 0.810 825 Y N 0.595 120.104 120.300 -1.318 0.000 4.604 825 Y HA -0.343 4.207 4.550 -0.000 0.000 0.230 825 Y C 1.269 176.957 175.900 -0.354 0.000 1.066 825 Y CA 0.972 58.521 58.100 -0.919 0.000 1.990 825 Y CB -2.885 35.266 38.460 -0.515 0.000 1.619 825 Y HN 0.464 nan 8.280 nan 0.000 0.649 826 W N -1.255 120.054 121.300 0.014 0.000 2.047 826 W HA -0.385 4.275 4.660 -0.000 0.000 0.283 826 W C 1.350 177.906 176.519 0.061 0.000 1.201 826 W CA 1.213 58.596 57.345 0.063 0.000 1.140 826 W CB -1.405 28.091 29.460 0.059 0.000 0.885 826 W HN 0.268 nan 8.180 nan 0.000 0.538 827 E N 0.805 121.202 120.200 0.327 0.000 2.609 827 E HA 0.234 4.583 4.350 -0.000 0.000 0.208 827 E C 0.491 177.177 176.600 0.143 0.000 1.013 827 E CA -0.270 56.240 56.400 0.182 0.000 1.093 827 E CB -0.169 29.618 29.700 0.146 0.000 1.129 827 E HN 0.054 nan 8.360 nan 0.000 0.450 828 M N 1.190 120.896 119.600 0.176 0.000 2.245 828 M HA -0.041 4.439 4.480 -0.000 0.000 0.335 828 M C 0.756 177.082 176.300 0.043 0.000 1.155 828 M CA 0.507 55.874 55.300 0.112 0.000 1.055 828 M CB 0.465 33.143 32.600 0.130 0.000 1.670 828 M HN -0.028 nan 8.290 nan 0.000 0.447 829 S N 2.023 117.735 115.700 0.019 0.000 2.558 829 S HA -0.045 4.425 4.470 -0.000 0.000 0.293 829 S C 1.123 175.701 174.600 -0.036 0.000 1.292 829 S CA -0.412 57.786 58.200 -0.004 0.000 1.063 829 S CB 0.195 63.389 63.200 -0.010 0.000 0.831 829 S HN 0.672 nan 8.310 nan 0.000 0.499 830 N N 2.894 121.571 118.700 -0.038 0.000 2.137 830 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 830 N C 1.648 177.104 175.510 -0.090 0.000 1.017 830 N CA 1.201 54.209 53.050 -0.070 0.000 0.859 830 N CB -0.344 38.118 38.487 -0.042 0.000 1.002 830 N HN 0.610 nan 8.380 nan 0.000 0.428 831 Q N 0.801 120.563 119.800 -0.063 0.000 2.224 831 Q HA -0.058 4.282 4.340 -0.000 0.000 0.203 831 Q C 0.826 176.778 176.000 -0.080 0.000 0.970 831 Q CA 1.317 57.081 55.803 -0.066 0.000 0.865 831 Q CB -0.168 28.543 28.738 -0.044 0.000 0.922 831 Q HN 0.324 nan 8.270 nan 0.000 0.445 832 D N -1.276 119.077 120.400 -0.079 0.000 2.162 832 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 832 D C 1.801 178.020 176.300 -0.134 0.000 0.967 832 D CA 0.829 54.778 54.000 -0.086 0.000 0.840 832 D CB 0.163 40.927 40.800 -0.059 0.000 0.972 832 D HN 0.127 nan 8.370 nan 0.000 0.482 833 V N 1.584 121.382 119.914 -0.194 0.000 2.287 833 V HA -0.244 3.875 4.120 -0.000 0.000 0.248 833 V C 2.550 178.434 176.094 -0.349 0.000 1.053 833 V CA 1.254 63.320 62.300 -0.390 0.000 1.027 833 V CB -0.395 31.109 31.823 -0.533 0.000 0.646 833 V HN 0.164 nan 8.190 nan 0.000 0.447 834 I N -0.280 120.144 120.570 -0.243 0.000 2.142 834 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 834 I C 2.592 178.626 176.117 -0.137 0.000 1.078 834 I CA 1.747 62.930 61.300 -0.194 0.000 1.343 834 I CB -0.368 37.545 38.000 -0.145 0.000 1.046 834 I HN 0.228 nan 8.210 nan 0.000 0.405 835 K N 1.442 121.781 120.400 -0.103 0.000 2.025 835 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 835 K C 2.057 178.640 176.600 -0.027 0.000 1.049 835 K CA 1.661 57.912 56.287 -0.059 0.000 0.933 835 K CB -0.473 31.998 32.500 -0.049 0.000 0.714 835 K HN 0.263 nan 8.250 nan 0.000 0.438 836 A N 0.147 122.938 122.820 -0.049 0.000 1.865 836 A HA -0.144 4.175 4.320 -0.000 0.000 0.217 836 A C 2.348 180.004 177.584 0.121 0.000 1.191 836 A CA 2.084 54.127 52.037 0.010 0.000 0.623 836 A CB -0.995 17.962 19.000 -0.071 0.000 0.826 836 A HN 0.122 nan 8.150 nan 0.000 0.444 837 V N 0.573 120.498 119.914 0.018 0.000 2.332 837 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 837 V C 2.361 178.495 176.094 0.067 0.000 1.055 837 V CA 2.550 64.885 62.300 0.059 0.000 1.038 837 V CB -0.890 30.916 31.823 -0.028 0.000 0.651 837 V HN 0.738 nan 8.190 nan 0.000 0.450 838 D N 0.202 120.605 120.400 0.004 0.000 2.149 838 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 838 D C 2.065 178.392 176.300 0.046 0.000 0.990 838 D CA 1.388 55.390 54.000 0.003 0.000 0.839 838 D CB -0.126 40.657 40.800 -0.028 0.000 0.948 838 D HN 0.554 nan 8.370 nan 0.000 0.460 839 E N -1.305 118.951 120.200 0.093 0.000 2.478 839 E HA 0.115 4.465 4.350 -0.000 0.000 0.198 839 E C 1.273 177.922 176.600 0.081 0.000 1.046 839 E CA 0.491 56.965 56.400 0.124 0.000 0.870 839 E CB 0.138 29.975 29.700 0.229 0.000 0.818 839 E HN 0.452 nan 8.360 nan 0.000 0.527 840 G N 0.384 109.232 108.800 0.081 0.000 2.179 840 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 840 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 840 G C -0.196 174.678 174.900 -0.043 0.000 0.990 840 G CA -0.390 44.716 45.100 0.009 0.000 0.646 840 G HN 0.206 nan 8.290 nan 0.000 0.517 841 Y N 1.345 121.677 120.300 0.054 0.000 2.397 841 Y HA 0.659 5.208 4.550 -0.000 0.000 0.335 841 Y C 1.247 177.170 175.900 0.039 0.000 1.213 841 Y CA 0.066 58.200 58.100 0.057 0.000 1.391 841 Y CB 0.626 39.118 38.460 0.054 0.000 1.293 841 Y HN 0.085 nan 8.280 nan 0.000 0.557 842 R N 1.962 122.572 120.500 0.182 0.000 2.836 842 R HA 0.436 4.776 4.340 -0.000 0.000 0.269 842 R C -1.226 175.043 176.300 -0.052 0.000 1.010 842 R CA -1.315 54.780 56.100 -0.008 0.000 0.930 842 R CB 1.433 31.787 30.300 0.090 0.000 1.218 842 R HN 0.660 nan 8.270 nan 0.000 0.473 843 L N 3.793 124.736 121.223 -0.465 0.000 2.514 843 L HA 0.128 4.468 4.340 -0.000 0.000 0.280 843 L C -1.616 175.354 176.870 0.167 0.000 1.223 843 L CA -0.997 53.532 54.840 -0.517 0.000 0.864 843 L CB 0.131 41.298 42.059 -1.487 0.000 1.118 843 L HN 0.241 nan 8.230 nan 0.000 0.494 844 P HA 0.230 nan 4.420 nan 0.000 0.278 844 P C -2.688 174.769 177.300 0.262 0.000 1.258 844 P CA -2.030 61.259 63.100 0.314 0.000 0.811 844 P CB 0.102 31.971 31.700 0.283 0.000 1.063 845 P HA 0.199 nan 4.420 nan 0.000 0.267 845 P C -2.391 174.860 177.300 -0.083 0.000 1.205 845 P CA -1.148 61.629 63.100 -0.538 0.000 0.765 845 P CB -1.149 30.050 31.700 -0.835 0.000 0.828 846 P HA 0.066 nan 4.420 nan 0.000 0.269 846 P C 0.453 177.709 177.300 -0.073 0.000 1.217 846 P CA 0.028 63.048 63.100 -0.133 0.000 0.783 846 P CB 0.288 31.817 31.700 -0.285 0.000 0.898 847 M N 2.590 122.164 119.600 -0.043 0.000 2.251 847 M HA -0.053 4.426 4.480 -0.000 0.000 0.343 847 M C -0.046 176.245 176.300 -0.015 0.000 1.245 847 M CA 0.965 56.251 55.300 -0.024 0.000 1.061 847 M CB -0.293 32.298 32.600 -0.016 0.000 1.723 847 M HN 0.405 nan 8.290 nan 0.000 0.449 848 D N 1.720 122.111 120.400 -0.015 0.000 3.012 848 D HA -0.189 4.451 4.640 -0.000 0.000 0.222 848 D C -0.315 175.987 176.300 0.002 0.000 1.167 848 D CA 0.570 54.569 54.000 -0.002 0.000 0.854 848 D CB -1.944 38.863 40.800 0.011 0.000 1.107 848 D HN 0.712 nan 8.370 nan 0.000 0.421 849 C N 1.457 120.748 119.300 -0.016 0.000 2.576 849 C HA 0.301 4.761 4.460 -0.000 0.000 0.401 849 C C -1.841 173.158 174.990 0.016 0.000 1.314 849 C CA -1.354 57.662 59.018 -0.005 0.000 1.855 849 C CB -0.100 27.629 27.740 -0.018 0.000 2.537 849 C HN 0.041 nan 8.230 nan 0.000 0.578 850 P HA 0.086 nan 4.420 nan 0.000 0.265 850 P C 0.293 177.629 177.300 0.060 0.000 1.193 850 P CA 0.581 63.702 63.100 0.035 0.000 0.765 850 P CB 0.534 32.251 31.700 0.029 0.000 0.823 851 A N 4.407 127.262 122.820 0.058 0.000 1.917 851 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 851 A C 2.146 179.773 177.584 0.070 0.000 1.182 851 A CA 2.347 54.433 52.037 0.083 0.000 0.633 851 A CB -1.628 17.407 19.000 0.058 0.000 0.819 851 A HN 0.559 nan 8.150 nan 0.000 0.448 852 A N -0.572 122.271 122.820 0.038 0.000 1.940 852 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 852 A C 2.168 179.754 177.584 0.003 0.000 1.176 852 A CA 1.585 53.630 52.037 0.013 0.000 0.631 852 A CB -0.500 18.505 19.000 0.008 0.000 0.814 852 A HN 0.494 nan 8.150 nan 0.000 0.446 853 L N -2.691 118.547 121.223 0.024 0.000 2.131 853 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 853 L C 2.540 179.421 176.870 0.017 0.000 1.087 853 L CA 1.108 55.954 54.840 0.010 0.000 0.767 853 L CB -0.507 41.564 42.059 0.019 0.000 0.917 853 L HN 0.517 nan 8.230 nan 0.000 0.441 854 Y N 1.103 121.369 120.300 -0.057 0.000 2.200 854 Y HA -0.305 4.244 4.550 -0.000 0.000 0.290 854 Y C 2.743 178.577 175.900 -0.111 0.000 1.137 854 Y CA 1.808 59.873 58.100 -0.058 0.000 1.163 854 Y CB -0.225 38.240 38.460 0.008 0.000 0.988 854 Y HN 0.140 nan 8.280 nan 0.000 0.518 855 Q N 0.150 119.879 119.800 -0.118 0.000 2.135 855 Q HA -0.192 4.147 4.340 -0.000 0.000 0.204 855 Q C 2.165 177.999 176.000 -0.276 0.000 0.981 855 Q CA 1.924 57.603 55.803 -0.206 0.000 0.856 855 Q CB -0.780 27.906 28.738 -0.087 0.000 0.902 855 Q HN 0.534 nan 8.270 nan 0.000 0.425 856 L N -0.472 120.617 121.223 -0.223 0.000 2.083 856 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 856 L C 1.990 178.601 176.870 -0.431 0.000 1.083 856 L CA 1.804 56.501 54.840 -0.238 0.000 0.752 856 L CB -0.486 41.496 42.059 -0.129 0.000 0.899 856 L HN 0.360 nan 8.230 nan 0.000 0.433 857 M N -1.250 117.990 119.600 -0.599 0.000 2.065 857 M HA -0.273 4.207 4.480 -0.000 0.000 0.259 857 M C 2.220 177.653 176.300 -1.446 0.000 1.069 857 M CA 1.989 56.564 55.300 -1.209 0.000 1.110 857 M CB -0.626 31.231 32.600 -1.238 0.000 1.328 857 M HN 0.260 nan 8.290 nan 0.000 0.405 858 L N -0.160 120.504 121.223 -0.932 0.000 2.079 858 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 858 L C 2.028 178.681 176.870 -0.362 0.000 1.081 858 L CA 1.088 55.616 54.840 -0.520 0.000 0.752 858 L CB -0.966 40.847 42.059 -0.410 0.000 0.896 858 L HN 0.320 nan 8.230 nan 0.000 0.433 859 D N -0.377 119.806 120.400 -0.363 0.000 2.097 859 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 859 D C 2.258 178.413 176.300 -0.242 0.000 0.989 859 D CA 1.282 55.141 54.000 -0.236 0.000 0.827 859 D CB -0.392 40.289 40.800 -0.199 0.000 0.966 859 D HN 0.351 nan 8.370 nan 0.000 0.456 860 C N 0.288 119.353 119.300 -0.392 0.000 2.419 860 C HA -0.130 4.330 4.460 -0.000 0.000 0.281 860 C C 1.586 176.408 174.990 -0.279 0.000 1.336 860 C CA 0.009 58.813 59.018 -0.356 0.000 1.770 860 C CB -0.963 26.496 27.740 -0.468 0.000 1.929 860 C HN 0.440 nan 8.230 nan 0.000 0.509 861 W N 0.725 121.743 121.300 -0.470 0.000 3.305 861 W HA 0.293 4.953 4.660 -0.000 0.000 0.392 861 W C 0.481 176.907 176.519 -0.155 0.000 1.121 861 W CA -0.622 56.239 57.345 -0.806 0.000 1.909 861 W CB -1.181 27.675 29.460 -1.006 0.000 1.065 861 W HN 0.380 nan 8.180 nan 0.000 0.714 862 Q N 1.074 120.966 119.800 0.154 0.000 2.315 862 Q HA -0.070 4.270 4.340 -0.000 0.000 0.289 862 Q C 1.680 177.865 176.000 0.309 0.000 1.044 862 Q CA 0.440 56.349 55.803 0.176 0.000 0.920 862 Q CB 1.276 30.065 28.738 0.085 0.000 1.214 862 Q HN 0.253 nan 8.270 nan 0.000 0.392 863 K N 2.010 122.553 120.400 0.238 0.000 2.063 863 K HA -0.171 4.148 4.320 -0.000 0.000 0.208 863 K C 0.266 176.942 176.600 0.125 0.000 1.048 863 K CA 1.158 57.560 56.287 0.193 0.000 0.928 863 K CB 0.228 32.795 32.500 0.113 0.000 0.713 863 K HN 0.538 nan 8.250 nan 0.000 0.442 864 D N 0.901 121.359 120.400 0.096 0.000 2.352 864 D HA -0.023 4.617 4.640 -0.000 0.000 0.245 864 D C 1.052 177.396 176.300 0.073 0.000 1.224 864 D CA -0.115 53.924 54.000 0.064 0.000 0.879 864 D CB 0.771 41.597 40.800 0.043 0.000 1.057 864 D HN 0.244 nan 8.370 nan 0.000 0.491 865 R N 3.412 123.951 120.500 0.065 0.000 2.127 865 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 865 R C 0.870 177.191 176.300 0.036 0.000 1.134 865 R CA 1.208 57.345 56.100 0.062 0.000 0.975 865 R CB -0.683 29.639 30.300 0.035 0.000 0.865 865 R HN 0.358 nan 8.270 nan 0.000 0.447 866 N N 0.747 119.463 118.700 0.027 0.000 2.443 866 N HA -0.080 4.659 4.740 -0.000 0.000 0.184 866 N C 0.826 176.340 175.510 0.006 0.000 1.037 866 N CA 0.991 54.049 53.050 0.014 0.000 0.896 866 N CB -0.050 38.445 38.487 0.014 0.000 0.959 866 N HN 0.326 nan 8.380 nan 0.000 0.442 867 N N 0.402 119.110 118.700 0.014 0.000 2.353 867 N HA 0.054 4.793 4.740 -0.000 0.000 0.185 867 N C -0.150 175.352 175.510 -0.012 0.000 1.098 867 N CA 0.220 53.272 53.050 0.003 0.000 0.872 867 N CB 0.355 38.849 38.487 0.012 0.000 0.970 867 N HN 0.219 nan 8.380 nan 0.000 0.467 868 R N 1.386 121.881 120.500 -0.008 0.000 2.641 868 R HA 0.209 4.548 4.340 -0.000 0.000 0.269 868 R C -2.052 174.197 176.300 -0.086 0.000 1.074 868 R CA -1.142 54.932 56.100 -0.044 0.000 1.133 868 R CB -0.041 30.248 30.300 -0.018 0.000 1.029 868 R HN 0.070 nan 8.270 nan 0.000 0.488 869 P HA 0.055 nan 4.420 nan 0.000 0.272 869 P C -0.954 176.226 177.300 -0.200 0.000 1.230 869 P CA -0.165 62.850 63.100 -0.141 0.000 0.788 869 P CB 0.626 32.234 31.700 -0.153 0.000 0.949 870 K N 1.044 121.352 120.400 -0.155 0.000 2.126 870 K HA 0.203 4.523 4.320 -0.000 0.000 0.257 870 K C 1.241 177.724 176.600 -0.195 0.000 1.007 870 K CA -0.492 55.696 56.287 -0.165 0.000 0.928 870 K CB -0.166 32.303 32.500 -0.052 0.000 1.013 870 K HN 0.307 nan 8.250 nan 0.000 0.473 871 F N 1.028 120.923 119.950 -0.092 0.000 2.161 871 F HA -0.185 4.342 4.527 -0.000 0.000 0.300 871 F C 2.384 178.112 175.800 -0.120 0.000 1.089 871 F CA 1.520 59.430 58.000 -0.150 0.000 1.282 871 F CB -0.173 38.739 39.000 -0.146 0.000 1.010 871 F HN 0.729 nan 8.300 nan 0.000 0.485 872 E N 0.016 120.274 120.200 0.097 0.000 2.110 872 E HA -0.256 4.094 4.350 -0.000 0.000 0.193 872 E C 2.052 178.658 176.600 0.010 0.000 0.988 872 E CA 1.348 57.777 56.400 0.049 0.000 0.804 872 E CB -0.090 29.636 29.700 0.043 0.000 0.745 872 E HN 0.528 nan 8.360 nan 0.000 0.458 873 Q N 0.035 119.824 119.800 -0.018 0.000 2.119 873 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 873 Q C 2.317 178.287 176.000 -0.050 0.000 0.972 873 Q CA 1.288 57.069 55.803 -0.037 0.000 0.847 873 Q CB 0.000 28.705 28.738 -0.056 0.000 0.903 873 Q HN 0.407 nan 8.270 nan 0.000 0.433 874 I N -0.080 120.444 120.570 -0.078 0.000 2.179 874 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 874 I C 2.191 178.279 176.117 -0.048 0.000 1.088 874 I CA 0.842 62.086 61.300 -0.093 0.000 1.357 874 I CB -0.300 37.577 38.000 -0.205 0.000 1.051 874 I HN 0.033 nan 8.210 nan 0.000 0.409 875 V N 0.033 119.930 119.914 -0.028 0.000 2.287 875 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 875 V C 2.625 178.719 176.094 -0.000 0.000 1.053 875 V CA 2.330 64.626 62.300 -0.006 0.000 1.027 875 V CB -0.739 31.089 31.823 0.010 0.000 0.646 875 V HN 0.485 nan 8.190 nan 0.000 0.447 876 S N -0.437 115.261 115.700 -0.004 0.000 2.370 876 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 876 S C 1.911 176.507 174.600 -0.006 0.000 1.033 876 S CA 1.931 60.129 58.200 -0.003 0.000 1.011 876 S CB -0.408 62.789 63.200 -0.006 0.000 0.852 876 S HN 0.503 nan 8.310 nan 0.000 0.457 877 I N 1.137 121.699 120.570 -0.013 0.000 2.179 877 I HA -0.189 3.980 4.170 -0.000 0.000 0.242 877 I C 2.199 178.315 176.117 -0.001 0.000 1.088 877 I CA 1.217 62.510 61.300 -0.012 0.000 1.357 877 I CB -0.301 37.685 38.000 -0.023 0.000 1.051 877 I HN 0.309 nan 8.210 nan 0.000 0.409 878 L N -0.136 121.091 121.223 0.007 0.000 2.141 878 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 878 L C 2.059 178.937 176.870 0.012 0.000 1.094 878 L CA 0.977 55.828 54.840 0.018 0.000 0.763 878 L CB -0.654 41.427 42.059 0.037 0.000 0.908 878 L HN 0.237 nan 8.230 nan 0.000 0.437 879 D N 0.402 120.807 120.400 0.008 0.000 2.144 879 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 879 D C 2.182 178.484 176.300 0.004 0.000 0.984 879 D CA 1.114 55.117 54.000 0.006 0.000 0.834 879 D CB 0.018 40.821 40.800 0.005 0.000 0.955 879 D HN 0.260 nan 8.370 nan 0.000 0.465 880 K N 0.169 120.571 120.400 0.003 0.000 2.057 880 K HA -0.048 4.271 4.320 -0.000 0.000 0.207 880 K C 2.300 178.903 176.600 0.004 0.000 1.049 880 K CA 0.553 56.841 56.287 0.002 0.000 0.931 880 K CB -0.099 32.401 32.500 -0.001 0.000 0.714 880 K HN 0.161 nan 8.250 nan 0.000 0.440 881 L N 0.714 121.940 121.223 0.005 0.000 2.093 881 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 881 L C 2.326 179.201 176.870 0.008 0.000 1.085 881 L CA 0.989 55.834 54.840 0.007 0.000 0.755 881 L CB -0.358 41.706 42.059 0.009 0.000 0.904 881 L HN 0.168 nan 8.230 nan 0.000 0.435 882 I N -0.606 119.968 120.570 0.008 0.000 2.226 882 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 882 I C 2.779 178.900 176.117 0.006 0.000 1.100 882 I CA 1.233 62.538 61.300 0.007 0.000 1.374 882 I CB -0.235 37.769 38.000 0.006 0.000 1.057 882 I HN 0.196 nan 8.210 nan 0.000 0.413 883 R N 0.329 120.832 120.500 0.005 0.000 2.115 883 R HA -0.088 4.252 4.340 -0.000 0.000 0.226 883 R C 0.681 176.984 176.300 0.004 0.000 1.100 883 R CA 0.836 56.938 56.100 0.004 0.000 0.980 883 R CB -0.078 30.223 30.300 0.003 0.000 0.875 883 R HN 0.186 nan 8.270 nan 0.000 0.445 884 N N 0.256 118.959 118.700 0.005 0.000 2.886 884 N HA 0.127 4.867 4.740 -0.000 0.000 0.285 884 N C -2.137 173.377 175.510 0.008 0.000 1.706 884 N CA -2.028 51.026 53.050 0.006 0.000 0.904 884 N CB 1.133 39.623 38.487 0.005 0.000 1.224 884 N HN -0.131 nan 8.380 nan 0.000 0.488 885 P HA -0.059 nan 4.420 nan 0.000 0.221 885 P C 1.356 178.663 177.300 0.012 0.000 1.145 885 P CA 0.867 63.974 63.100 0.012 0.000 0.795 885 P CB 0.085 31.793 31.700 0.013 0.000 0.775 886 G N 0.109 108.915 108.800 0.010 0.000 2.448 886 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 886 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 886 G C 1.700 176.606 174.900 0.010 0.000 1.127 886 G CA 0.750 45.856 45.100 0.010 0.000 0.766 886 G HN 0.214 nan 8.290 nan 0.000 0.552 887 S N 0.595 116.301 115.700 0.010 0.000 2.392 887 S HA -0.110 4.360 4.470 -0.000 0.000 0.232 887 S C 2.136 176.743 174.600 0.012 0.000 1.041 887 S CA 1.015 59.220 58.200 0.010 0.000 1.026 887 S CB -0.253 62.952 63.200 0.008 0.000 0.845 887 S HN 0.367 nan 8.310 nan 0.000 0.465 888 L N 0.845 122.076 121.223 0.014 0.000 2.456 888 L HA -0.008 4.332 4.340 -0.000 0.000 0.224 888 L C 2.093 178.974 176.870 0.018 0.000 1.148 888 L CA 0.788 55.638 54.840 0.017 0.000 0.825 888 L CB -0.389 41.682 42.059 0.019 0.000 0.937 888 L HN 0.230 nan 8.230 nan 0.000 0.450 889 K N 0.469 120.879 120.400 0.016 0.000 2.365 889 K HA 0.049 4.369 4.320 -0.000 0.000 0.199 889 K C 0.655 177.263 176.600 0.014 0.000 1.045 889 K CA 0.510 56.806 56.287 0.015 0.000 0.962 889 K CB 0.060 32.567 32.500 0.012 0.000 0.759 889 K HN 0.292 nan 8.250 nan 0.000 0.469 890 I N 3.240 123.819 120.570 0.015 0.000 2.421 890 I HA 0.004 4.174 4.170 -0.000 0.000 0.291 890 I C -0.045 176.083 176.117 0.020 0.000 1.089 890 I CA -0.166 61.144 61.300 0.017 0.000 1.354 890 I CB 0.243 38.254 38.000 0.018 0.000 1.413 890 I HN -0.074 nan 8.210 nan 0.000 0.513 891 I N 5.472 126.052 120.570 0.016 0.000 2.498 891 I HA 0.264 4.433 4.170 -0.000 0.000 0.301 891 I C 0.795 176.920 176.117 0.013 0.000 0.984 891 I CA -0.458 60.851 61.300 0.014 0.000 1.204 891 I CB 1.475 39.479 38.000 0.006 0.000 1.362 891 I HN 0.447 nan 8.210 nan 0.000 0.471 892 T N 3.635 118.193 114.554 0.007 0.000 2.898 892 T HA 0.284 4.633 4.350 -0.000 0.000 0.301 892 T C 0.756 175.445 174.700 -0.018 0.000 1.049 892 T CA -0.028 62.071 62.100 -0.001 0.000 1.095 892 T CB 0.482 69.322 68.868 -0.047 0.000 0.976 892 T HN 0.924 nan 8.240 nan 0.000 0.539 899 S N 1.167 116.634 115.700 -0.388 0.000 2.489 899 S HA 0.222 4.692 4.470 -0.000 0.000 0.237 899 S C 0.200 174.371 174.600 -0.715 0.000 1.220 899 S CA -0.559 56.958 58.200 -1.138 0.000 1.231 899 S CB -0.572 61.852 63.200 -1.294 0.000 0.900 899 S HN 0.505 nan 8.310 nan 0.000 0.492 900 N N 1.304 119.888 118.700 -0.194 0.000 2.249 900 N HA 0.396 5.136 4.740 -0.000 0.000 0.296 900 N C -1.089 174.550 175.510 0.215 0.000 1.051 900 N CA -0.493 52.565 53.050 0.013 0.000 0.815 900 N CB 1.288 39.777 38.487 0.003 0.000 1.487 900 N HN 0.160 nan 8.380 nan 0.000 0.475 901 L N 2.244 123.605 121.223 0.230 0.000 2.418 901 L HA 0.437 4.777 4.340 -0.000 0.000 0.265 901 L C 0.089 177.179 176.870 0.366 0.000 1.143 901 L CA -0.636 54.377 54.840 0.289 0.000 0.809 901 L CB 0.898 43.111 42.059 0.257 0.000 1.124 901 L HN 0.369 nan 8.230 nan 0.000 0.456 902 L N 2.980 124.412 121.223 0.348 0.000 2.317 902 L HA 0.414 4.753 4.340 -0.000 0.000 0.281 902 L C -0.207 176.742 176.870 0.132 0.000 1.024 902 L CA -0.619 54.382 54.840 0.268 0.000 0.810 902 L CB 2.050 44.246 42.059 0.228 0.000 1.240 902 L HN 0.480 nan 8.230 nan 0.000 0.427 903 L N 5.104 126.254 121.223 -0.121 0.000 2.407 903 L HA 0.199 4.538 4.340 -0.000 0.000 0.282 903 L C -0.714 176.042 176.870 -0.190 0.000 1.110 903 L CA 0.687 55.213 54.840 -0.523 0.000 0.863 903 L CB -0.402 41.284 42.059 -0.622 0.000 1.207 903 L HN 0.743 nan 8.230 nan 0.000 0.454 904 D N 0.000 120.324 120.400 -0.127 0.000 6.856 904 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 904 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 904 D CB 0.000 40.781 40.800 -0.031 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683