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 2qoo_1_A DATA FIRST_RESID 595 DATA SEQUENCE TFVDPXXXXX XXXXVHEFAK ELDATNISID KVVGAGEFGE VCSGRLKLPS DATA SEQUENCE KKEISVAIKT LKVGYTEKQR RDFLGEASIM GQFDHPNIIR LEGVVTKSKP DATA SEQUENCE VMIVTEYMEN GSLDSFLRKH DAQFTVIQLV GMLRGIASGM KYLSDMGFVH DATA SEQUENCE RDLAARNILI NSNLVCKVSD FXXXXXXXXX XXXXXXXXXX XXPIRWTSPE DATA SEQUENCE AIAYRKFTSA SDVWSYGIVL WEVMSYGERP YWEMSNQDVI KAVDEGYRLP DATA SEQUENCE PPMDCPAALY QLMLDCWQKD RNNRPKFEQI VSILDKLIRN PGSLKIITXX DATA SEQUENCE XXXXXNLLLD 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 0.000 174.746 174.700 0.077 0.000 1.109 595 T CA 0.000 62.143 62.100 0.072 0.000 1.349 595 T CB 0.000 68.903 68.868 0.058 0.000 0.612 596 F N 3.696 123.641 119.950 -0.009 0.000 2.529 596 F HA 0.572 5.099 4.527 -0.000 0.000 0.365 596 F C -0.378 175.400 175.800 -0.037 0.000 1.102 596 F CA -0.101 57.871 58.000 -0.046 0.000 1.271 596 F CB 0.548 39.633 39.000 0.142 0.000 1.120 596 F HN 0.348 nan 8.300 nan 0.000 0.579 597 V N 6.114 125.443 119.914 -0.975 0.000 2.448 597 V HA 0.149 4.269 4.120 -0.000 0.000 0.295 597 V C -0.355 175.045 176.094 -1.156 0.000 1.025 597 V CA -1.077 60.776 62.300 -0.746 0.000 0.859 597 V CB 1.438 33.078 31.823 -0.305 0.000 0.988 597 V HN 0.688 nan 8.190 nan 0.000 0.431 598 D N 5.847 125.848 120.400 -0.665 0.000 2.401 598 D HA 0.210 4.850 4.640 -0.000 0.000 0.254 598 D C -1.903 174.281 176.300 -0.192 0.000 1.192 598 D CA -0.641 53.163 54.000 -0.327 0.000 0.885 598 D CB 1.652 42.448 40.800 -0.006 0.000 1.147 598 D HN 0.324 nan 8.370 nan 0.000 0.478 610 H N 0.976 119.996 119.070 -0.082 0.000 2.547 610 H HA 0.169 4.725 4.556 -0.000 0.000 0.272 610 H C 1.942 177.165 175.328 -0.175 0.000 0.989 610 H CA 1.328 57.317 56.048 -0.099 0.000 1.214 610 H CB 0.322 30.035 29.762 -0.081 0.000 1.389 610 H HN 0.726 nan 8.280 nan 0.000 0.577 611 E N 0.113 120.195 120.200 -0.196 0.000 2.106 611 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 611 E C 0.385 176.587 176.600 -0.663 0.000 0.984 611 E CA 0.926 57.016 56.400 -0.517 0.000 0.806 611 E CB 0.175 29.380 29.700 -0.825 0.000 0.750 611 E HN 0.254 nan 8.360 nan 0.000 0.458 612 F N -0.808 119.092 119.950 -0.083 0.000 2.746 612 F HA 0.426 4.953 4.527 -0.000 0.000 0.320 612 F C 0.100 175.840 175.800 -0.100 0.000 1.097 612 F CA -0.185 57.747 58.000 -0.113 0.000 1.195 612 F CB 1.204 40.097 39.000 -0.178 0.000 1.056 612 F HN -0.080 nan 8.300 nan 0.000 0.562 613 A N 0.773 123.627 122.820 0.057 0.000 2.374 613 A HA 0.524 4.844 4.320 -0.000 0.000 0.305 613 A C -0.478 177.154 177.584 0.079 0.000 1.053 613 A CA -0.794 51.262 52.037 0.032 0.000 0.726 613 A CB 1.136 20.117 19.000 -0.032 0.000 1.229 613 A HN 0.063 nan 8.150 nan 0.000 0.431 614 K N 1.527 121.961 120.400 0.056 0.000 2.298 614 K HA 0.210 4.530 4.320 -0.000 0.000 0.280 614 K C -0.278 176.377 176.600 0.092 0.000 1.032 614 K CA -0.105 56.219 56.287 0.060 0.000 0.958 614 K CB 0.575 33.092 32.500 0.027 0.000 0.978 614 K HN 0.682 nan 8.250 nan 0.000 0.472 615 E N 4.671 124.928 120.200 0.095 0.000 2.180 615 E HA 0.125 4.475 4.350 -0.000 0.000 0.283 615 E C -0.995 175.628 176.600 0.038 0.000 1.061 615 E CA -0.167 56.290 56.400 0.096 0.000 0.861 615 E CB 0.347 30.052 29.700 0.009 0.000 1.056 615 E HN 0.439 nan 8.360 nan 0.000 0.407 616 L N 3.353 124.602 121.223 0.044 0.000 2.357 616 L HA 0.313 4.653 4.340 -0.000 0.000 0.273 616 L C 0.354 177.237 176.870 0.022 0.000 1.080 616 L CA -0.857 53.999 54.840 0.026 0.000 0.803 616 L CB 0.958 43.033 42.059 0.028 0.000 1.174 616 L HN 0.540 nan 8.230 nan 0.000 0.443 617 D N 1.466 121.873 120.400 0.013 0.000 2.317 617 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 617 D C 0.734 177.043 176.300 0.014 0.000 1.174 617 D CA -0.099 53.907 54.000 0.010 0.000 0.866 617 D CB 1.964 42.766 40.800 0.003 0.000 1.127 617 D HN 0.598 nan 8.370 nan 0.000 0.467 618 A N 3.088 125.919 122.820 0.017 0.000 2.076 618 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 618 A C 1.985 179.578 177.584 0.014 0.000 1.160 618 A CA 1.986 54.034 52.037 0.019 0.000 0.653 618 A CB -0.775 18.238 19.000 0.023 0.000 0.801 618 A HN 0.705 nan 8.150 nan 0.000 0.455 619 T N -2.670 111.891 114.554 0.010 0.000 3.051 619 T HA -0.082 4.267 4.350 -0.000 0.000 0.269 619 T C 1.123 175.826 174.700 0.006 0.000 1.127 619 T CA 1.545 63.649 62.100 0.007 0.000 1.107 619 T CB -0.683 68.188 68.868 0.005 0.000 0.898 619 T HN 0.627 nan 8.240 nan 0.000 0.517 620 N N 0.122 118.826 118.700 0.007 0.000 2.336 620 N HA 0.334 5.074 4.740 -0.000 0.000 0.189 620 N C -0.370 175.143 175.510 0.006 0.000 1.113 620 N CA -0.063 52.990 53.050 0.005 0.000 0.858 620 N CB 0.199 38.689 38.487 0.005 0.000 0.970 620 N HN 0.449 nan 8.380 nan 0.000 0.471 621 I N 0.823 121.399 120.570 0.010 0.000 2.378 621 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 621 I C -0.340 175.782 176.117 0.009 0.000 0.992 621 I CA -0.651 60.656 61.300 0.012 0.000 1.154 621 I CB 1.535 39.547 38.000 0.020 0.000 1.315 621 I HN -0.041 nan 8.210 nan 0.000 0.448 622 S N 6.499 122.201 115.700 0.004 0.000 2.542 622 S HA 0.726 5.196 4.470 -0.000 0.000 0.293 622 S C -0.741 173.860 174.600 0.001 0.000 1.089 622 S CA -0.822 57.379 58.200 0.002 0.000 0.961 622 S CB 1.923 65.120 63.200 -0.005 0.000 1.062 622 S HN 0.435 nan 8.310 nan 0.000 0.483 623 I N 2.191 122.765 120.570 0.006 0.000 2.354 623 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 623 I C -0.183 175.936 176.117 0.003 0.000 0.989 623 I CA -0.527 60.779 61.300 0.010 0.000 1.188 623 I CB 1.601 39.613 38.000 0.021 0.000 1.342 623 I HN 0.707 nan 8.210 nan 0.000 0.457 624 D N 4.071 124.468 120.400 -0.004 0.000 2.423 624 D HA 0.132 4.772 4.640 -0.000 0.000 0.212 624 D C 0.270 176.573 176.300 0.005 0.000 1.060 624 D CA 0.762 54.756 54.000 -0.010 0.000 0.872 624 D CB 0.651 41.429 40.800 -0.037 0.000 1.012 624 D HN 0.356 nan 8.370 nan 0.000 0.503 625 K N 0.433 120.844 120.400 0.019 0.000 2.570 625 K HA 0.321 4.641 4.320 -0.000 0.000 0.256 625 K C -1.814 174.814 176.600 0.046 0.000 0.939 625 K CA -0.443 55.865 56.287 0.034 0.000 0.833 625 K CB 2.166 34.692 32.500 0.042 0.000 1.318 625 K HN -0.307 nan 8.250 nan 0.000 0.433 626 V N 4.461 124.402 119.914 0.046 0.000 2.407 626 V HA 0.177 4.297 4.120 -0.000 0.000 0.278 626 V C 1.033 177.161 176.094 0.057 0.000 1.037 626 V CA -0.528 61.802 62.300 0.050 0.000 0.900 626 V CB 1.345 33.193 31.823 0.041 0.000 0.983 626 V HN 0.711 nan 8.190 nan 0.000 0.459 627 V N 3.449 123.402 119.914 0.066 0.000 2.374 627 V HA 0.495 4.615 4.120 -0.000 0.000 0.241 627 V C 1.173 177.301 176.094 0.057 0.000 1.034 627 V CA 1.695 64.036 62.300 0.068 0.000 1.037 627 V CB -0.194 31.677 31.823 0.080 0.000 0.682 627 V HN 1.099 nan 8.190 nan 0.000 0.463 628 G N -1.315 107.519 108.800 0.056 0.000 2.399 628 G HA2 0.518 4.478 3.960 -0.000 0.000 0.256 628 G HA3 0.518 4.478 3.960 -0.000 0.000 0.256 628 G C -1.216 173.713 174.900 0.048 0.000 1.236 628 G CA -0.113 45.016 45.100 0.047 0.000 0.914 628 G HN 0.557 nan 8.290 nan 0.000 0.482 629 A N -0.784 122.061 122.820 0.041 0.000 2.316 629 A HA 0.860 5.180 4.320 -0.000 0.000 0.284 629 A C 0.710 178.321 177.584 0.046 0.000 1.115 629 A CA 0.762 52.822 52.037 0.038 0.000 0.812 629 A CB 0.768 19.782 19.000 0.023 0.000 1.064 629 A HN 2.096 nan 8.150 nan 0.000 0.489 630 G N -0.785 108.048 108.800 0.056 0.000 3.013 630 G HA2 0.458 4.418 3.960 -0.000 0.000 0.278 630 G HA3 0.458 4.418 3.960 -0.000 0.000 0.278 630 G C 0.467 175.384 174.900 0.028 0.000 1.353 630 G CA 0.202 45.346 45.100 0.073 0.000 1.043 630 G HN 0.785 nan 8.290 nan 0.000 0.523 631 E N -1.113 119.090 120.200 0.006 0.000 2.077 631 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 631 E C 1.181 177.569 176.600 -0.354 0.000 0.989 631 E CA 1.361 57.632 56.400 -0.216 0.000 0.800 631 E CB -0.103 29.392 29.700 -0.342 0.000 0.746 631 E HN 0.402 nan 8.360 nan 0.000 0.452 632 F N -1.129 118.858 119.950 0.063 0.000 2.678 632 F HA 0.385 4.912 4.527 -0.000 0.000 0.305 632 F C 0.924 176.650 175.800 -0.122 0.000 1.090 632 F CA 0.336 58.323 58.000 -0.022 0.000 1.272 632 F CB 1.676 40.670 39.000 -0.009 0.000 1.060 632 F HN 0.152 nan 8.300 nan 0.000 0.576 633 G N -0.700 108.146 108.800 0.075 0.000 2.455 633 G HA2 0.147 4.107 3.960 -0.000 0.000 0.223 633 G HA3 0.147 4.107 3.960 -0.000 0.000 0.223 633 G C -1.352 173.578 174.900 0.049 0.000 1.226 633 G CA -0.881 44.230 45.100 0.019 0.000 0.948 633 G HN -0.215 nan 8.290 nan 0.000 0.478 634 E N -0.511 119.715 120.200 0.043 0.000 2.318 634 E HA 0.610 4.960 4.350 -0.000 0.000 0.265 634 E C -0.462 176.193 176.600 0.091 0.000 1.069 634 E CA -0.467 55.969 56.400 0.059 0.000 0.893 634 E CB 2.011 31.739 29.700 0.046 0.000 1.076 634 E HN 0.423 nan 8.360 nan 0.000 0.414 635 V N 1.135 121.102 119.914 0.088 0.000 2.588 635 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 635 V C 0.148 176.295 176.094 0.088 0.000 1.042 635 V CA -0.732 61.629 62.300 0.101 0.000 0.877 635 V CB 1.254 33.136 31.823 0.099 0.000 0.996 635 V HN 0.982 nan 8.190 nan 0.000 0.425 636 C N 2.012 121.368 119.300 0.094 0.000 3.340 636 C HA 1.014 5.474 4.460 -0.000 0.000 0.333 636 C C -0.114 174.938 174.990 0.102 0.000 1.464 636 C CA -0.381 58.689 59.018 0.087 0.000 1.337 636 C CB 1.460 29.240 27.740 0.067 0.000 1.740 636 C HN 1.020 nan 8.230 nan 0.000 0.450 637 S N -0.165 115.589 115.700 0.090 0.000 2.632 637 S HA 1.030 5.500 4.470 -0.000 0.000 0.289 637 S C -0.305 174.301 174.600 0.010 0.000 1.115 637 S CA 0.232 58.482 58.200 0.084 0.000 0.889 637 S CB 1.486 64.775 63.200 0.148 0.000 1.116 637 S HN 2.682 nan 8.310 nan 0.000 0.486 638 G N 0.507 109.283 108.800 -0.041 0.000 2.474 638 G HA2 0.551 4.510 3.960 -0.000 0.000 0.234 638 G HA3 0.551 4.510 3.960 -0.000 0.000 0.234 638 G C -1.968 172.882 174.900 -0.084 0.000 1.204 638 G CA -0.846 44.220 45.100 -0.057 0.000 0.939 638 G HN 0.690 nan 8.290 nan 0.000 0.491 639 R N -0.661 119.810 120.500 -0.048 0.000 2.673 639 R HA 0.694 5.033 4.340 -0.000 0.000 0.281 639 R C -1.794 174.495 176.300 -0.018 0.000 0.991 639 R CA -0.723 55.350 56.100 -0.046 0.000 0.896 639 R CB 1.920 32.191 30.300 -0.047 0.000 1.201 639 R HN 0.572 nan 8.270 nan 0.000 0.457 640 L N 1.351 122.566 121.223 -0.013 0.000 2.356 640 L HA 0.472 4.812 4.340 -0.000 0.000 0.277 640 L C -0.557 176.311 176.870 -0.003 0.000 0.996 640 L CA -0.386 54.453 54.840 -0.001 0.000 0.822 640 L CB 1.569 43.633 42.059 0.008 0.000 1.256 640 L HN 0.483 nan 8.230 nan 0.000 0.413 641 K N 5.059 125.458 120.400 -0.002 0.000 2.262 641 K HA 0.498 4.818 4.320 -0.000 0.000 0.282 641 K C -0.795 175.805 176.600 -0.000 0.000 1.066 641 K CA -0.425 55.860 56.287 -0.003 0.000 0.901 641 K CB 0.493 32.992 32.500 -0.003 0.000 1.089 641 K HN 0.697 nan 8.250 nan 0.000 0.476 642 L N 5.920 127.143 121.223 -0.001 0.000 2.466 642 L HA 0.209 4.549 4.340 -0.000 0.000 0.257 642 L C -1.440 175.429 176.870 -0.002 0.000 1.189 642 L CA -1.947 52.893 54.840 -0.000 0.000 0.813 642 L CB 0.480 42.538 42.059 -0.000 0.000 1.118 642 L HN 0.583 nan 8.230 nan 0.000 0.471 643 P HA -0.140 nan 4.420 nan 0.000 0.219 643 P C 1.283 178.580 177.300 -0.005 0.000 1.146 643 P CA 1.040 64.138 63.100 -0.004 0.000 0.808 643 P CB 0.126 31.823 31.700 -0.005 0.000 0.779 644 S N -1.592 114.105 115.700 -0.004 0.000 2.607 644 S HA 0.025 4.495 4.470 -0.000 0.000 0.224 644 S C 0.878 175.475 174.600 -0.004 0.000 0.969 644 S CA 0.333 58.531 58.200 -0.005 0.000 0.927 644 S CB -0.723 62.474 63.200 -0.005 0.000 0.772 644 S HN -0.019 nan 8.310 nan 0.000 0.533 645 K N -0.663 119.735 120.400 -0.004 0.000 3.583 645 K HA -0.170 4.149 4.320 -0.000 0.000 0.287 645 K C 0.123 176.721 176.600 -0.004 0.000 1.269 645 K CA 1.379 57.664 56.287 -0.004 0.000 0.998 645 K CB -2.015 30.483 32.500 -0.004 0.000 1.284 645 K HN 0.689 nan 8.250 nan 0.000 0.472 646 K N 2.127 122.525 120.400 -0.004 0.000 2.436 646 K HA 0.063 4.383 4.320 -0.000 0.000 0.275 646 K C -0.450 176.147 176.600 -0.005 0.000 0.999 646 K CA 0.579 56.863 56.287 -0.004 0.000 0.980 646 K CB 0.398 32.896 32.500 -0.004 0.000 0.919 646 K HN 0.097 nan 8.250 nan 0.000 0.484 647 E N 4.028 124.224 120.200 -0.007 0.000 2.187 647 E HA 0.331 4.681 4.350 -0.000 0.000 0.268 647 E C -0.657 175.935 176.600 -0.013 0.000 0.896 647 E CA -0.675 55.719 56.400 -0.011 0.000 0.766 647 E CB 1.345 31.036 29.700 -0.014 0.000 1.142 647 E HN 0.513 nan 8.360 nan 0.000 0.408 648 I N -1.602 118.960 120.570 -0.013 0.000 2.785 648 I HA 0.562 4.732 4.170 -0.000 0.000 0.302 648 I C -0.244 175.854 176.117 -0.032 0.000 1.069 648 I CA -0.981 60.312 61.300 -0.012 0.000 1.045 648 I CB 2.197 40.202 38.000 0.007 0.000 1.236 648 I HN 0.176 nan 8.210 nan 0.000 0.429 649 S N 2.771 118.439 115.700 -0.054 0.000 2.565 649 S HA 0.596 5.066 4.470 -0.000 0.000 0.276 649 S C -0.131 174.463 174.600 -0.010 0.000 1.326 649 S CA -0.546 57.570 58.200 -0.140 0.000 1.045 649 S CB 1.286 64.262 63.200 -0.373 0.000 0.918 649 S HN 0.647 nan 8.310 nan 0.000 0.505 650 V N -0.591 119.317 119.914 -0.010 0.000 3.049 650 V HA 0.962 5.082 4.120 -0.000 0.000 0.309 650 V C -0.362 175.830 176.094 0.163 0.000 1.148 650 V CA -1.433 60.928 62.300 0.102 0.000 0.990 650 V CB 1.384 33.241 31.823 0.057 0.000 1.039 650 V HN 0.911 nan 8.190 nan 0.000 0.430 651 A N 3.385 126.324 122.820 0.197 0.000 2.309 651 A HA 0.906 5.226 4.320 -0.000 0.000 0.298 651 A C -0.496 177.157 177.584 0.115 0.000 1.165 651 A CA -0.521 51.621 52.037 0.175 0.000 0.821 651 A CB 0.259 19.347 19.000 0.147 0.000 1.102 651 A HN 0.926 nan 8.150 nan 0.000 0.500 652 I N 2.230 122.866 120.570 0.110 0.000 2.498 652 I HA 0.386 4.556 4.170 -0.000 0.000 0.290 652 I C -0.179 176.013 176.117 0.125 0.000 1.032 652 I CA -0.516 60.845 61.300 0.101 0.000 1.073 652 I CB 2.287 40.337 38.000 0.082 0.000 1.251 652 I HN 0.801 nan 8.210 nan 0.000 0.426 653 K N 3.250 123.748 120.400 0.164 0.000 2.371 653 K HA 0.796 5.116 4.320 -0.000 0.000 0.251 653 K C -0.934 175.851 176.600 0.308 0.000 0.934 653 K CA -0.662 55.765 56.287 0.233 0.000 0.798 653 K CB 2.243 34.917 32.500 0.292 0.000 1.204 653 K HN 0.578 nan 8.250 nan 0.000 0.427 654 T N -0.406 114.252 114.554 0.173 0.000 2.912 654 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 654 T C -0.518 173.992 174.700 -0.317 0.000 1.030 654 T CA -1.056 61.051 62.100 0.011 0.000 1.020 654 T CB 1.250 70.121 68.868 0.005 0.000 1.056 654 T HN 0.496 nan 8.240 nan 0.000 0.480 655 L N 2.791 123.668 121.223 -0.577 0.000 2.276 655 L HA 0.428 4.768 4.340 -0.000 0.000 0.286 655 L C 0.524 177.251 176.870 -0.239 0.000 1.061 655 L CA -0.580 53.813 54.840 -0.745 0.000 0.807 655 L CB 0.523 42.002 42.059 -0.966 0.000 1.177 655 L HN 0.880 nan 8.230 nan 0.000 0.429 656 K N 3.863 124.202 120.400 -0.102 0.000 2.518 656 K HA 0.169 4.489 4.320 -0.000 0.000 0.276 656 K C -0.544 176.129 176.600 0.122 0.000 0.974 656 K CA -0.649 55.651 56.287 0.022 0.000 0.986 656 K CB 0.081 32.607 32.500 0.044 0.000 0.901 656 K HN 0.401 nan 8.250 nan 0.000 0.497 657 V N 2.419 122.385 119.914 0.086 0.000 2.673 657 V HA 0.157 4.277 4.120 -0.000 0.000 0.303 657 V C 1.440 177.557 176.094 0.039 0.000 1.046 657 V CA 1.192 63.542 62.300 0.085 0.000 1.126 657 V CB 0.286 32.132 31.823 0.038 0.000 0.934 657 V HN 1.098 nan 8.190 nan 0.000 0.487 658 G N 3.624 112.387 108.800 -0.061 0.000 2.176 658 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 658 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 658 G C -0.116 174.708 174.900 -0.126 0.000 1.024 658 G CA 0.274 45.285 45.100 -0.147 0.000 0.755 658 G HN 1.322 nan 8.290 nan 0.000 0.507 659 Y N 0.582 120.877 120.300 -0.008 0.000 2.578 659 Y HA 0.510 5.060 4.550 -0.000 0.000 0.339 659 Y C 1.052 176.962 175.900 0.016 0.000 1.231 659 Y CA -0.552 57.550 58.100 0.005 0.000 1.461 659 Y CB -0.007 38.443 38.460 -0.017 0.000 1.323 659 Y HN 0.498 nan 8.280 nan 0.000 0.590 660 T N -0.458 114.205 114.554 0.182 0.000 2.882 660 T HA 0.161 4.511 4.350 -0.000 0.000 0.287 660 T C 0.771 175.618 174.700 0.245 0.000 1.014 660 T CA -0.641 61.537 62.100 0.131 0.000 1.049 660 T CB 1.209 70.139 68.868 0.104 0.000 1.001 660 T HN 0.758 nan 8.240 nan 0.000 0.525 661 E N 0.574 120.873 120.200 0.165 0.000 2.110 661 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 661 E C 1.919 178.600 176.600 0.135 0.000 0.988 661 E CA 1.122 57.624 56.400 0.169 0.000 0.804 661 E CB -0.206 29.557 29.700 0.104 0.000 0.745 661 E HN 0.789 nan 8.360 nan 0.000 0.458 662 K N 0.844 121.317 120.400 0.121 0.000 2.057 662 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 662 K C 2.149 178.838 176.600 0.150 0.000 1.049 662 K CA 1.290 57.646 56.287 0.115 0.000 0.931 662 K CB 0.048 32.613 32.500 0.108 0.000 0.714 662 K HN 0.080 nan 8.250 nan 0.000 0.440 663 Q N -0.056 119.868 119.800 0.205 0.000 2.084 663 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 663 Q C 2.237 178.274 176.000 0.063 0.000 0.978 663 Q CA 1.569 57.543 55.803 0.285 0.000 0.844 663 Q CB -0.105 28.841 28.738 0.347 0.000 0.898 663 Q HN 0.264 nan 8.270 nan 0.000 0.426 664 R N 0.719 121.243 120.500 0.039 0.000 2.081 664 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 664 R C 2.171 178.435 176.300 -0.061 0.000 1.131 664 R CA 1.231 57.267 56.100 -0.106 0.000 0.960 664 R CB 0.064 30.297 30.300 -0.111 0.000 0.856 664 R HN 0.128 nan 8.270 nan 0.000 0.436 665 R N 0.150 120.642 120.500 -0.013 0.000 2.073 665 R HA -0.114 4.226 4.340 -0.000 0.000 0.234 665 R C 1.792 178.056 176.300 -0.061 0.000 1.134 665 R CA 1.755 57.841 56.100 -0.023 0.000 0.952 665 R CB -0.235 30.074 30.300 0.015 0.000 0.850 665 R HN 0.327 nan 8.270 nan 0.000 0.433 666 D N 0.023 120.388 120.400 -0.059 0.000 2.144 666 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 666 D C 1.564 177.643 176.300 -0.368 0.000 0.978 666 D CA 0.882 54.828 54.000 -0.089 0.000 0.833 666 D CB -0.285 40.598 40.800 0.138 0.000 0.961 666 D HN 0.069 nan 8.370 nan 0.000 0.470 667 F N 1.427 120.847 119.950 -0.883 0.000 2.051 667 F HA -0.112 4.414 4.527 -0.000 0.000 0.296 667 F C 2.107 177.652 175.800 -0.425 0.000 1.122 667 F CA 1.266 58.688 58.000 -0.963 0.000 1.201 667 F CB -0.385 38.092 39.000 -0.872 0.000 0.978 667 F HN -0.135 nan 8.300 nan 0.000 0.472 668 L N -0.227 120.821 121.223 -0.291 0.000 2.291 668 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 668 L C 2.726 179.452 176.870 -0.241 0.000 1.120 668 L CA 0.867 55.529 54.840 -0.297 0.000 0.799 668 L CB -1.471 40.492 42.059 -0.160 0.000 0.925 668 L HN 0.359 nan 8.230 nan 0.000 0.446 669 G N 0.035 108.726 108.800 -0.181 0.000 2.469 669 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.220 669 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.220 669 G C 1.438 176.278 174.900 -0.099 0.000 1.136 669 G CA 1.006 46.044 45.100 -0.103 0.000 0.759 669 G HN 0.478 nan 8.290 nan 0.000 0.562 670 E N 0.420 120.528 120.200 -0.153 0.000 2.077 670 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 670 E C 2.738 179.257 176.600 -0.135 0.000 0.989 670 E CA 1.089 57.430 56.400 -0.099 0.000 0.800 670 E CB -0.280 29.343 29.700 -0.129 0.000 0.746 670 E HN 0.362 nan 8.360 nan 0.000 0.452 671 A N 0.734 123.427 122.820 -0.212 0.000 1.930 671 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 671 A C 2.325 179.814 177.584 -0.157 0.000 1.175 671 A CA 1.851 53.775 52.037 -0.188 0.000 0.627 671 A CB -0.731 18.142 19.000 -0.211 0.000 0.815 671 A HN 0.451 nan 8.150 nan 0.000 0.443 672 S N -0.224 115.399 115.700 -0.128 0.000 2.423 672 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 672 S C 1.781 176.264 174.600 -0.195 0.000 1.014 672 S CA 1.369 59.527 58.200 -0.069 0.000 0.965 672 S CB -0.595 62.590 63.200 -0.025 0.000 0.785 672 S HN 0.493 nan 8.310 nan 0.000 0.495 673 I N 0.729 121.179 120.570 -0.200 0.000 2.270 673 I HA 0.011 4.181 4.170 -0.000 0.000 0.239 673 I C 2.758 178.458 176.117 -0.694 0.000 1.080 673 I CA 1.182 62.304 61.300 -0.295 0.000 1.383 673 I CB -0.322 37.643 38.000 -0.057 0.000 1.097 673 I HN 0.284 nan 8.210 nan 0.000 0.420 674 M N 0.944 120.223 119.600 -0.535 0.000 2.149 674 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 674 M C 2.059 178.072 176.300 -0.478 0.000 1.064 674 M CA 2.225 57.172 55.300 -0.587 0.000 1.102 674 M CB -0.447 31.988 32.600 -0.275 0.000 1.369 674 M HN 0.312 nan 8.290 nan 0.000 0.408 675 G N -0.529 108.051 108.800 -0.367 0.000 2.559 675 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 675 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 675 G C 1.198 175.893 174.900 -0.342 0.000 1.126 675 G CA 0.319 45.280 45.100 -0.232 0.000 0.778 675 G HN 0.608 nan 8.290 nan 0.000 0.543 676 Q N -0.874 118.445 119.800 -0.802 0.000 2.435 676 Q HA 0.107 4.447 4.340 -0.000 0.000 0.207 676 Q C -0.337 175.262 176.000 -0.668 0.000 0.956 676 Q CA 0.184 55.399 55.803 -0.980 0.000 0.917 676 Q CB 0.203 28.084 28.738 -1.428 0.000 0.997 676 Q HN 0.470 nan 8.270 nan 0.000 0.497 677 F N 0.247 120.080 119.950 -0.196 0.000 2.450 677 F HA 0.356 4.883 4.527 -0.000 0.000 0.332 677 F C -0.039 175.775 175.800 0.023 0.000 1.093 677 F CA -1.883 56.100 58.000 -0.028 0.000 1.003 677 F CB 1.255 40.152 39.000 -0.171 0.000 1.151 677 F HN -0.266 nan 8.300 nan 0.000 0.474 678 D N 1.774 122.355 120.400 0.302 0.000 2.330 678 D HA 0.173 4.813 4.640 -0.000 0.000 0.249 678 D C -1.525 174.781 176.300 0.010 0.000 1.306 678 D CA -0.038 54.026 54.000 0.107 0.000 0.956 678 D CB 0.297 41.130 40.800 0.056 0.000 1.261 678 D HN 0.607 nan 8.370 nan 0.000 0.544 679 H N 3.330 122.343 119.070 -0.095 0.000 3.085 679 H HA 0.261 4.817 4.556 0.000 0.000 0.356 679 H C -2.286 172.985 175.328 -0.095 0.000 1.178 679 H CA -1.304 54.626 56.048 -0.196 0.000 1.214 679 H CB 2.713 32.318 29.762 -0.262 0.000 1.881 679 H HN 0.047 nan 8.280 nan 0.000 0.538 680 P HA -0.053 nan 4.420 nan 0.000 0.225 680 P C 0.326 177.637 177.300 0.017 0.000 1.148 680 P CA 0.870 63.875 63.100 -0.160 0.000 0.779 680 P CB 0.531 32.084 31.700 -0.244 0.000 0.780 681 N N -0.353 118.501 118.700 0.258 0.000 2.275 681 N HA 0.220 4.960 4.740 -0.000 0.000 0.236 681 N C 0.137 175.738 175.510 0.152 0.000 1.154 681 N CA 0.001 53.167 53.050 0.194 0.000 0.866 681 N CB 1.020 39.615 38.487 0.181 0.000 1.093 681 N HN 0.264 nan 8.380 nan 0.000 0.515 682 I N 1.390 122.069 120.570 0.183 0.000 2.465 682 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 682 I C 0.150 176.357 176.117 0.150 0.000 1.014 682 I CA -0.825 60.571 61.300 0.160 0.000 1.093 682 I CB 2.251 40.331 38.000 0.134 0.000 1.267 682 I HN -0.227 nan 8.210 nan 0.000 0.431 683 I N 5.369 126.049 120.570 0.182 0.000 2.821 683 I HA -0.049 4.121 4.170 -0.000 0.000 0.294 683 I C 0.842 177.020 176.117 0.102 0.000 1.210 683 I CA 0.634 62.014 61.300 0.133 0.000 1.430 683 I CB -0.168 37.925 38.000 0.156 0.000 1.356 683 I HN 0.647 nan 8.210 nan 0.000 0.563 684 R N 5.950 126.488 120.500 0.063 0.000 2.340 684 R HA 0.290 4.630 4.340 -0.000 0.000 0.300 684 R C -0.752 175.564 176.300 0.027 0.000 1.069 684 R CA -0.755 55.368 56.100 0.039 0.000 0.984 684 R CB 0.770 31.087 30.300 0.030 0.000 1.003 684 R HN 0.439 nan 8.270 nan 0.000 0.459 685 L N 4.643 125.867 121.223 0.002 0.000 2.278 685 L HA 0.172 4.512 4.340 -0.000 0.000 0.287 685 L C 0.671 177.541 176.870 -0.001 0.000 1.072 685 L CA 0.392 55.225 54.840 -0.011 0.000 0.819 685 L CB 1.284 43.314 42.059 -0.048 0.000 1.176 685 L HN 0.755 nan 8.230 nan 0.000 0.435 686 E N 3.671 123.876 120.200 0.009 0.000 2.122 686 E HA 0.266 4.616 4.350 -0.000 0.000 0.190 686 E C 0.739 177.345 176.600 0.010 0.000 0.977 686 E CA 0.822 57.230 56.400 0.013 0.000 0.820 686 E CB 0.282 29.995 29.700 0.021 0.000 0.770 686 E HN 0.867 nan 8.360 nan 0.000 0.462 687 G N -0.343 108.460 108.800 0.005 0.000 2.343 687 G HA2 0.279 4.239 3.960 -0.000 0.000 0.289 687 G HA3 0.279 4.239 3.960 -0.000 0.000 0.289 687 G C -1.259 173.641 174.900 0.001 0.000 1.295 687 G CA -0.328 44.777 45.100 0.008 0.000 0.869 687 G HN 0.182 nan 8.290 nan 0.000 0.522 688 V N -2.811 117.112 119.914 0.015 0.000 3.001 688 V HA 0.925 5.045 4.120 -0.000 0.000 0.314 688 V C -0.547 175.578 176.094 0.052 0.000 1.099 688 V CA -1.139 61.169 62.300 0.012 0.000 0.989 688 V CB 1.747 33.546 31.823 -0.040 0.000 1.040 688 V HN 1.167 nan 8.190 nan 0.000 0.434 689 V N 2.591 122.539 119.914 0.057 0.000 2.378 689 V HA 0.557 4.677 4.120 -0.000 0.000 0.288 689 V C 0.932 177.065 176.094 0.064 0.000 1.016 689 V CA 0.567 62.906 62.300 0.065 0.000 0.840 689 V CB 1.040 32.896 31.823 0.055 0.000 0.994 689 V HN 1.219 nan 8.190 nan 0.000 0.431 690 T N 0.146 114.748 114.554 0.082 0.000 2.954 690 T HA 0.161 4.511 4.350 -0.000 0.000 0.252 690 T C 1.101 175.846 174.700 0.076 0.000 0.983 690 T CA -0.206 61.937 62.100 0.071 0.000 0.941 690 T CB 0.110 69.028 68.868 0.083 0.000 1.141 690 T HN 0.435 nan 8.240 nan 0.000 0.500 691 K N 2.159 122.603 120.400 0.074 0.000 2.487 691 K HA 0.220 4.540 4.320 -0.000 0.000 0.192 691 K C 0.495 177.122 176.600 0.045 0.000 1.027 691 K CA 0.295 56.614 56.287 0.054 0.000 1.054 691 K CB 0.241 32.761 32.500 0.034 0.000 0.824 691 K HN 0.567 nan 8.250 nan 0.000 0.510 692 S N 0.034 115.762 115.700 0.047 0.000 2.627 692 S HA 0.507 4.977 4.470 -0.000 0.000 0.283 692 S C -1.060 173.570 174.600 0.050 0.000 1.127 692 S CA -1.130 57.096 58.200 0.044 0.000 0.863 692 S CB 2.259 65.480 63.200 0.035 0.000 1.121 692 S HN -0.072 nan 8.310 nan 0.000 0.479 693 K N 1.184 121.616 120.400 0.054 0.000 2.316 693 K HA 0.627 4.947 4.320 -0.000 0.000 0.251 693 K C -2.624 174.006 176.600 0.050 0.000 0.934 693 K CA -1.868 54.458 56.287 0.064 0.000 0.802 693 K CB 1.147 33.711 32.500 0.105 0.000 1.171 693 K HN 0.578 nan 8.250 nan 0.000 0.426 694 P HA 0.089 nan 4.420 nan 0.000 0.271 694 P C -0.376 176.930 177.300 0.010 0.000 1.218 694 P CA -0.498 62.619 63.100 0.029 0.000 0.780 694 P CB 0.576 32.284 31.700 0.014 0.000 0.901 695 V N 3.478 123.367 119.914 -0.041 0.000 2.740 695 V HA 0.092 4.212 4.120 -0.000 0.000 0.303 695 V C 0.817 176.956 176.094 0.074 0.000 1.054 695 V CA 0.539 62.827 62.300 -0.019 0.000 1.106 695 V CB -0.173 31.573 31.823 -0.128 0.000 0.957 695 V HN 0.549 nan 8.190 nan 0.000 0.486 696 M N 5.196 124.889 119.600 0.154 0.000 2.518 696 M HA 0.603 5.083 4.480 -0.000 0.000 0.300 696 M C -1.161 175.241 176.300 0.171 0.000 1.175 696 M CA -0.429 54.993 55.300 0.204 0.000 0.890 696 M CB 2.669 35.336 32.600 0.111 0.000 1.710 696 M HN 0.374 nan 8.290 nan 0.000 0.453 697 I N 2.137 122.792 120.570 0.143 0.000 2.406 697 I HA 0.494 4.664 4.170 -0.000 0.000 0.290 697 I C -0.975 175.157 176.117 0.025 0.000 0.999 697 I CA -0.976 60.307 61.300 -0.028 0.000 1.124 697 I CB 1.983 39.829 38.000 -0.257 0.000 1.289 697 I HN 0.302 nan 8.210 nan 0.000 0.441 698 V N 5.053 124.976 119.914 0.015 0.000 2.409 698 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 698 V C 0.172 176.283 176.094 0.028 0.000 1.020 698 V CA -0.372 61.949 62.300 0.035 0.000 0.848 698 V CB 1.594 33.438 31.823 0.036 0.000 0.990 698 V HN 0.901 nan 8.190 nan 0.000 0.430 699 T N 0.362 114.945 114.554 0.047 0.000 2.864 699 T HA 0.582 4.932 4.350 -0.000 0.000 0.289 699 T C -0.297 174.447 174.700 0.073 0.000 1.082 699 T CA -0.827 61.303 62.100 0.049 0.000 1.009 699 T CB 1.729 70.627 68.868 0.049 0.000 1.234 699 T HN 0.620 nan 8.240 nan 0.000 0.526 700 E N 0.400 120.640 120.200 0.066 0.000 2.558 700 E HA -0.006 4.344 4.350 -0.000 0.000 0.255 700 E C -1.102 175.561 176.600 0.105 0.000 0.968 700 E CA -0.237 56.209 56.400 0.077 0.000 0.939 700 E CB 0.137 29.866 29.700 0.048 0.000 0.921 700 E HN 0.580 nan 8.360 nan 0.000 0.477 701 Y N 5.680 125.986 120.300 0.009 0.000 2.377 701 Y HA 0.131 4.680 4.550 -0.000 0.000 0.330 701 Y C -0.488 175.410 175.900 -0.004 0.000 1.108 701 Y CA -0.212 57.893 58.100 0.007 0.000 1.308 701 Y CB 0.567 39.032 38.460 0.008 0.000 1.216 701 Y HN 0.421 nan 8.280 nan 0.000 0.518 702 M N 6.650 125.850 119.600 -0.666 0.000 1.999 702 M HA 0.137 4.617 4.480 -0.000 0.000 0.299 702 M C 0.817 176.673 176.300 -0.740 0.000 0.900 702 M CA -0.323 54.661 55.300 -0.528 0.000 0.904 702 M CB 1.188 33.625 32.600 -0.272 0.000 1.477 702 M HN 0.871 nan 8.290 nan 0.000 0.403 703 E N 2.743 122.522 120.200 -0.702 0.000 2.118 703 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 703 E C 0.569 177.031 176.600 -0.230 0.000 0.992 703 E CA 1.700 57.826 56.400 -0.458 0.000 0.804 703 E CB 0.338 29.992 29.700 -0.077 0.000 0.741 703 E HN 0.727 nan 8.360 nan 0.000 0.458 704 N N -0.408 118.133 118.700 -0.266 0.000 2.270 704 N HA 0.156 4.896 4.740 -0.000 0.000 0.198 704 N C 0.313 175.716 175.510 -0.178 0.000 1.117 704 N CA 0.015 52.916 53.050 -0.248 0.000 0.845 704 N CB 1.079 39.167 38.487 -0.666 0.000 0.980 704 N HN 0.280 nan 8.380 nan 0.000 0.486 705 G N 0.932 109.632 108.800 -0.166 0.000 2.569 705 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.259 705 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.259 705 G C -0.116 174.750 174.900 -0.056 0.000 1.263 705 G CA -0.145 44.908 45.100 -0.077 0.000 0.928 705 G HN 0.393 nan 8.290 nan 0.000 0.572 706 S N -0.370 115.335 115.700 0.007 0.000 2.564 706 S HA 0.428 4.897 4.470 -0.000 0.000 0.278 706 S C 1.387 176.031 174.600 0.073 0.000 1.333 706 S CA 0.292 58.502 58.200 0.018 0.000 1.048 706 S CB 1.710 64.927 63.200 0.028 0.000 0.900 706 S HN 1.741 nan 8.310 nan 0.000 0.505 707 L N 1.893 123.148 121.223 0.053 0.000 2.056 707 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 707 L C 2.246 179.224 176.870 0.181 0.000 1.078 707 L CA 2.275 57.182 54.840 0.111 0.000 0.749 707 L CB -1.051 41.032 42.059 0.041 0.000 0.901 707 L HN 0.971 nan 8.230 nan 0.000 0.433 708 D N -1.137 119.341 120.400 0.131 0.000 2.097 708 D HA -0.214 4.426 4.640 -0.000 0.000 0.195 708 D C 1.935 178.331 176.300 0.160 0.000 0.989 708 D CA 1.779 55.865 54.000 0.144 0.000 0.827 708 D CB -0.722 40.162 40.800 0.139 0.000 0.966 708 D HN 0.516 nan 8.370 nan 0.000 0.456 709 S N -0.204 115.588 115.700 0.153 0.000 2.383 709 S HA -0.141 4.329 4.470 -0.000 0.000 0.227 709 S C 2.079 176.791 174.600 0.186 0.000 1.026 709 S CA 0.551 58.835 58.200 0.141 0.000 0.981 709 S CB -1.136 62.135 63.200 0.118 0.000 0.818 709 S HN 0.283 nan 8.310 nan 0.000 0.472 710 F N 2.654 122.669 119.950 0.108 0.000 2.102 710 F HA 0.077 4.604 4.527 -0.000 0.000 0.298 710 F C 1.947 177.921 175.800 0.290 0.000 1.105 710 F CA 1.275 59.388 58.000 0.188 0.000 1.239 710 F CB -0.457 38.648 39.000 0.175 0.000 0.991 710 F HN 0.136 nan 8.300 nan 0.000 0.474 711 L N -0.138 121.242 121.223 0.263 0.000 2.141 711 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 711 L C 2.601 179.587 176.870 0.193 0.000 1.094 711 L CA 1.136 56.131 54.840 0.258 0.000 0.763 711 L CB -0.648 41.551 42.059 0.232 0.000 0.908 711 L HN 0.061 nan 8.230 nan 0.000 0.437 712 R N 0.045 120.609 120.500 0.108 0.000 2.152 712 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 712 R C 2.004 178.254 176.300 -0.083 0.000 1.117 712 R CA 0.792 56.918 56.100 0.043 0.000 0.981 712 R CB -0.079 30.252 30.300 0.053 0.000 0.870 712 R HN 0.256 nan 8.270 nan 0.000 0.451 713 K N -0.211 120.064 120.400 -0.207 0.000 2.432 713 K HA -0.034 4.286 4.320 -0.000 0.000 0.196 713 K C 0.538 176.696 176.600 -0.737 0.000 1.038 713 K CA 0.836 56.844 56.287 -0.466 0.000 0.986 713 K CB 0.265 32.407 32.500 -0.597 0.000 0.782 713 K HN 0.372 nan 8.250 nan 0.000 0.485 714 H N 0.029 118.973 119.070 -0.211 0.000 2.575 714 H HA 0.095 4.651 4.556 0.000 0.000 0.256 714 H C -0.641 174.457 175.328 -0.383 0.000 1.162 714 H CA -0.944 54.902 56.048 -0.336 0.000 0.969 714 H CB 0.053 29.500 29.762 -0.524 0.000 1.796 714 H HN 0.094 nan 8.280 nan 0.000 0.607 715 D N 1.261 121.483 120.400 -0.297 0.000 2.581 715 D HA 0.066 4.706 4.640 -0.000 0.000 0.238 715 D C 1.088 176.878 176.300 -0.851 0.000 1.145 715 D CA 1.185 54.825 54.000 -0.601 0.000 0.866 715 D CB 0.420 41.027 40.800 -0.321 0.000 1.151 715 D HN 0.485 nan 8.370 nan 0.000 0.500 716 A N 3.648 125.473 122.820 -1.658 0.000 2.861 716 A HA -0.309 4.011 4.320 -0.000 0.000 0.261 716 A C 1.322 178.638 177.584 -0.446 0.000 1.351 716 A CA 1.736 53.247 52.037 -0.875 0.000 0.904 716 A CB -2.107 16.632 19.000 -0.435 0.000 1.076 716 A HN 0.737 nan 8.150 nan 0.000 0.729 717 Q N -1.947 117.565 119.800 -0.481 0.000 2.282 717 Q HA 0.368 4.708 4.340 -0.000 0.000 0.206 717 Q C -0.261 175.485 176.000 -0.424 0.000 0.878 717 Q CA 0.145 55.692 55.803 -0.427 0.000 0.944 717 Q CB 0.401 28.810 28.738 -0.549 0.000 1.100 717 Q HN 0.734 nan 8.270 nan 0.000 0.509 718 F N 0.688 120.752 119.950 0.190 0.000 2.483 718 F HA 0.264 4.791 4.527 -0.000 0.000 0.329 718 F C 1.004 176.880 175.800 0.126 0.000 1.064 718 F CA -1.336 56.754 58.000 0.149 0.000 0.986 718 F CB 0.927 40.022 39.000 0.158 0.000 1.218 718 F HN -0.210 nan 8.300 nan 0.000 0.484 719 T N -1.718 113.008 114.554 0.287 0.000 2.868 719 T HA 0.267 4.617 4.350 -0.000 0.000 0.292 719 T C 1.042 175.828 174.700 0.143 0.000 1.028 719 T CA -0.739 61.459 62.100 0.165 0.000 1.059 719 T CB 1.020 69.955 68.868 0.110 0.000 0.991 719 T HN 0.329 nan 8.240 nan 0.000 0.531 720 V N 1.842 121.813 119.914 0.096 0.000 2.392 720 V HA -0.132 3.988 4.120 -0.000 0.000 0.249 720 V C 2.577 178.694 176.094 0.038 0.000 1.059 720 V CA 1.282 63.619 62.300 0.061 0.000 1.051 720 V CB -0.866 30.984 31.823 0.045 0.000 0.658 720 V HN 0.792 nan 8.190 nan 0.000 0.455 721 I N -0.162 120.431 120.570 0.039 0.000 2.286 721 I HA -0.237 3.933 4.170 -0.000 0.000 0.248 721 I C 2.578 178.701 176.117 0.010 0.000 1.115 721 I CA 1.575 62.888 61.300 0.022 0.000 1.392 721 I CB -1.035 36.978 38.000 0.023 0.000 1.065 721 I HN 0.463 nan 8.210 nan 0.000 0.418 722 Q N 0.269 120.082 119.800 0.022 0.000 2.050 722 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 722 Q C 2.420 178.376 176.000 -0.075 0.000 0.980 722 Q CA 1.329 57.117 55.803 -0.024 0.000 0.840 722 Q CB -0.106 28.633 28.738 0.003 0.000 0.898 722 Q HN 0.475 nan 8.270 nan 0.000 0.424 723 L N -0.212 120.983 121.223 -0.046 0.000 2.046 723 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 723 L C 2.342 179.176 176.870 -0.061 0.000 1.077 723 L CA 0.721 55.509 54.840 -0.087 0.000 0.747 723 L CB -0.483 41.522 42.059 -0.089 0.000 0.896 723 L HN 0.099 nan 8.230 nan 0.000 0.432 724 V N 0.305 120.202 119.914 -0.028 0.000 2.407 724 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 724 V C 2.637 178.727 176.094 -0.006 0.000 1.055 724 V CA 1.910 64.205 62.300 -0.008 0.000 1.049 724 V CB -1.204 30.621 31.823 0.003 0.000 0.662 724 V HN 0.571 nan 8.190 nan 0.000 0.455 725 G N -0.557 108.230 108.800 -0.021 0.000 2.418 725 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.217 725 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.217 725 G C 1.617 176.498 174.900 -0.032 0.000 1.158 725 G CA 1.152 46.237 45.100 -0.025 0.000 0.771 725 G HN 0.429 nan 8.290 nan 0.000 0.545 726 M N -0.156 119.409 119.600 -0.058 0.000 2.080 726 M HA 0.026 4.506 4.480 -0.000 0.000 0.260 726 M C 2.591 178.885 176.300 -0.010 0.000 1.068 726 M CA 1.194 56.457 55.300 -0.062 0.000 1.109 726 M CB -0.437 32.102 32.600 -0.102 0.000 1.342 726 M HN 0.139 nan 8.290 nan 0.000 0.405 727 L N -0.758 120.471 121.223 0.010 0.000 2.083 727 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 727 L C 2.812 179.780 176.870 0.163 0.000 1.083 727 L CA 0.941 55.836 54.840 0.091 0.000 0.752 727 L CB -0.673 41.430 42.059 0.074 0.000 0.899 727 L HN 0.302 nan 8.230 nan 0.000 0.433 728 R N 0.623 121.174 120.500 0.085 0.000 2.075 728 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 728 R C 2.142 178.474 176.300 0.053 0.000 1.126 728 R CA 1.610 57.748 56.100 0.065 0.000 0.963 728 R CB -0.759 29.561 30.300 0.032 0.000 0.858 728 R HN 0.388 nan 8.270 nan 0.000 0.435 729 G N 1.329 110.152 108.800 0.038 0.000 2.446 729 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 729 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 729 G C 1.707 176.633 174.900 0.042 0.000 1.168 729 G CA 0.970 46.090 45.100 0.034 0.000 0.771 729 G HN 0.329 nan 8.290 nan 0.000 0.551 730 I N 1.466 122.077 120.570 0.067 0.000 2.179 730 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 730 I C 3.306 179.450 176.117 0.044 0.000 1.088 730 I CA 1.077 62.429 61.300 0.086 0.000 1.357 730 I CB -0.275 37.830 38.000 0.175 0.000 1.051 730 I HN 0.241 nan 8.210 nan 0.000 0.409 731 A N -0.316 122.548 122.820 0.074 0.000 1.933 731 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 731 A C 2.496 179.977 177.584 -0.172 0.000 1.175 731 A CA 2.277 54.211 52.037 -0.171 0.000 0.628 731 A CB -0.801 18.090 19.000 -0.181 0.000 0.814 731 A HN 0.406 nan 8.150 nan 0.000 0.444 732 S N -0.711 114.952 115.700 -0.063 0.000 2.368 732 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 732 S C 2.064 176.558 174.600 -0.177 0.000 1.029 732 S CA 1.670 59.858 58.200 -0.021 0.000 0.988 732 S CB -0.694 62.573 63.200 0.111 0.000 0.838 732 S HN 0.694 nan 8.310 nan 0.000 0.462 733 G N 1.590 110.274 108.800 -0.193 0.000 2.440 733 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 733 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 733 G C 1.454 176.095 174.900 -0.430 0.000 1.154 733 G CA 1.060 45.933 45.100 -0.378 0.000 0.767 733 G HN 0.422 nan 8.290 nan 0.000 0.552 734 M N 0.460 119.761 119.600 -0.497 0.000 2.229 734 M HA 0.068 4.548 4.480 -0.000 0.000 0.264 734 M C 2.312 178.126 176.300 -0.811 0.000 1.063 734 M CA 0.775 55.573 55.300 -0.837 0.000 1.114 734 M CB -0.788 30.894 32.600 -1.530 0.000 1.387 734 M HN 0.161 nan 8.290 nan 0.000 0.420 735 K N -0.235 119.857 120.400 -0.514 0.000 2.063 735 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 735 K C 2.067 178.601 176.600 -0.109 0.000 1.048 735 K CA 1.490 57.681 56.287 -0.159 0.000 0.928 735 K CB -0.505 31.981 32.500 -0.023 0.000 0.713 735 K HN 0.295 nan 8.250 nan 0.000 0.442 736 Y N 1.623 121.717 120.300 -0.343 0.000 2.163 736 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 736 Y C 2.137 177.872 175.900 -0.274 0.000 1.136 736 Y CA 1.312 59.230 58.100 -0.303 0.000 1.147 736 Y CB -0.428 37.723 38.460 -0.515 0.000 0.987 736 Y HN -0.031 nan 8.280 nan 0.000 0.509 737 L N -0.429 120.526 121.223 -0.447 0.000 2.042 737 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 737 L C 2.647 179.381 176.870 -0.226 0.000 1.076 737 L CA 1.894 56.444 54.840 -0.483 0.000 0.749 737 L CB -0.948 40.916 42.059 -0.324 0.000 0.893 737 L HN 0.338 nan 8.230 nan 0.000 0.432 738 S N -1.351 114.259 115.700 -0.150 0.000 2.383 738 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 738 S C 1.559 176.150 174.600 -0.014 0.000 1.026 738 S CA 1.089 59.286 58.200 -0.006 0.000 0.981 738 S CB -0.405 62.881 63.200 0.145 0.000 0.818 738 S HN 0.322 nan 8.310 nan 0.000 0.472 739 D N 1.452 121.814 120.400 -0.064 0.000 2.182 739 D HA 0.004 4.644 4.640 -0.000 0.000 0.201 739 D C 1.669 177.923 176.300 -0.077 0.000 0.986 739 D CA 1.013 54.986 54.000 -0.046 0.000 0.847 739 D CB -0.224 40.562 40.800 -0.023 0.000 0.942 739 D HN 0.342 nan 8.370 nan 0.000 0.467 740 M N -1.094 118.403 119.600 -0.171 0.000 2.618 740 M HA 0.153 4.633 4.480 -0.000 0.000 0.240 740 M C 1.267 177.635 176.300 0.113 0.000 1.123 740 M CA 0.595 55.859 55.300 -0.060 0.000 1.060 740 M CB -0.125 32.418 32.600 -0.094 0.000 1.535 740 M HN 0.129 nan 8.290 nan 0.000 0.507 741 G N 1.417 110.267 108.800 0.083 0.000 2.143 741 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 741 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 741 G C -0.119 174.866 174.900 0.142 0.000 0.991 741 G CA -0.137 45.037 45.100 0.123 0.000 0.689 741 G HN 0.478 nan 8.290 nan 0.000 0.522 742 F N 1.473 121.363 119.950 -0.100 0.000 2.405 742 F HA 0.612 5.139 4.527 0.000 0.000 0.355 742 F C 0.279 175.978 175.800 -0.168 0.000 1.121 742 F CA -0.990 56.832 58.000 -0.298 0.000 1.112 742 F CB 1.503 40.211 39.000 -0.486 0.000 1.126 742 F HN 0.012 nan 8.300 nan 0.000 0.481 743 V N 7.366 126.850 119.914 -0.716 0.000 2.350 743 V HA 0.075 4.195 4.120 -0.000 0.000 0.276 743 V C 1.127 176.729 176.094 -0.821 0.000 1.028 743 V CA -0.383 61.630 62.300 -0.479 0.000 0.860 743 V CB 0.886 32.573 31.823 -0.226 0.000 0.990 743 V HN 0.865 nan 8.190 nan 0.000 0.453 744 H N 5.603 124.387 119.070 -0.477 0.000 2.333 744 H HA -0.019 4.537 4.556 -0.000 0.000 0.302 744 H C 1.547 176.724 175.328 -0.252 0.000 1.075 744 H CA 1.976 57.844 56.048 -0.300 0.000 1.348 744 H CB 0.379 30.126 29.762 -0.026 0.000 1.393 744 H HN 0.733 nan 8.280 nan 0.000 0.509 745 R N -0.929 119.602 120.500 0.052 0.000 3.884 745 R HA -0.188 4.152 4.340 -0.000 0.000 0.464 745 R C -0.017 176.360 176.300 0.128 0.000 0.963 745 R CA 1.350 57.460 56.100 0.017 0.000 1.408 745 R CB -1.542 28.512 30.300 -0.409 0.000 2.054 745 R HN 0.328 nan 8.270 nan 0.000 0.522 746 D N 0.229 120.809 120.400 0.301 0.000 2.582 746 D HA 0.125 4.765 4.640 -0.000 0.000 0.246 746 D C -0.540 175.781 176.300 0.034 0.000 1.334 746 D CA -0.420 53.680 54.000 0.168 0.000 0.805 746 D CB 0.374 41.211 40.800 0.062 0.000 1.087 746 D HN 0.040 nan 8.370 nan 0.000 0.499 747 L N 1.833 123.039 121.223 -0.030 0.000 2.660 747 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 747 L C -0.423 176.375 176.870 -0.120 0.000 1.194 747 L CA 0.346 55.046 54.840 -0.233 0.000 0.945 747 L CB -0.329 41.670 42.059 -0.100 0.000 1.212 747 L HN 0.134 nan 8.230 nan 0.000 0.490 748 A N 4.084 126.752 122.820 -0.253 0.000 2.605 748 A HA 0.711 5.031 4.320 -0.000 0.000 0.294 748 A C 0.534 178.022 177.584 -0.160 0.000 1.062 748 A CA -0.199 51.623 52.037 -0.359 0.000 0.682 748 A CB 0.581 18.869 19.000 -1.187 0.000 1.278 748 A HN 1.026 nan 8.150 nan 0.000 0.410 749 A N 0.963 123.796 122.820 0.022 0.000 1.978 749 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 749 A C 1.940 179.512 177.584 -0.020 0.000 1.170 749 A CA 1.984 54.039 52.037 0.030 0.000 0.636 749 A CB -0.590 18.480 19.000 0.116 0.000 0.810 749 A HN 1.091 nan 8.150 nan 0.000 0.448 750 R N -0.853 119.607 120.500 -0.067 0.000 2.241 750 R HA -0.027 4.312 4.340 -0.000 0.000 0.224 750 R C 0.261 176.503 176.300 -0.097 0.000 1.101 750 R CA 1.511 57.568 56.100 -0.072 0.000 0.995 750 R CB -0.411 29.826 30.300 -0.105 0.000 0.870 750 R HN 0.332 nan 8.270 nan 0.000 0.463 751 N N 0.478 119.092 118.700 -0.144 0.000 2.251 751 N HA 0.172 4.912 4.740 -0.000 0.000 0.217 751 N C -0.713 174.719 175.510 -0.131 0.000 1.124 751 N CA 0.090 53.057 53.050 -0.137 0.000 0.843 751 N CB 0.654 39.042 38.487 -0.165 0.000 1.024 751 N HN 0.132 nan 8.380 nan 0.000 0.501 752 I N 1.493 122.005 120.570 -0.098 0.000 2.404 752 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 752 I C 0.216 176.296 176.117 -0.062 0.000 0.992 752 I CA -0.611 60.641 61.300 -0.080 0.000 1.149 752 I CB 1.637 39.598 38.000 -0.065 0.000 1.315 752 I HN -0.226 nan 8.210 nan 0.000 0.446 753 L N 6.250 127.432 121.223 -0.067 0.000 2.334 753 L HA 0.634 4.974 4.340 -0.000 0.000 0.272 753 L C -0.403 176.393 176.870 -0.125 0.000 1.020 753 L CA -0.769 54.018 54.840 -0.087 0.000 0.812 753 L CB 2.734 44.745 42.059 -0.079 0.000 1.264 753 L HN 0.462 nan 8.230 nan 0.000 0.439 754 I N 2.027 122.480 120.570 -0.194 0.000 2.533 754 I HA 0.331 4.500 4.170 -0.000 0.000 0.290 754 I C -0.846 175.082 176.117 -0.314 0.000 1.056 754 I CA -0.497 60.640 61.300 -0.271 0.000 1.057 754 I CB 1.759 39.531 38.000 -0.380 0.000 1.240 754 I HN 0.765 nan 8.210 nan 0.000 0.423 755 N N 3.967 122.518 118.700 -0.249 0.000 2.476 755 N HA 0.205 4.945 4.740 -0.000 0.000 0.287 755 N C 0.824 176.213 175.510 -0.202 0.000 1.262 755 N CA 0.053 52.975 53.050 -0.214 0.000 0.980 755 N CB 0.597 39.004 38.487 -0.133 0.000 1.163 755 N HN 0.557 nan 8.380 nan 0.000 0.592 756 S N -1.030 114.600 115.700 -0.117 0.000 2.419 756 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 756 S C 0.612 175.177 174.600 -0.058 0.000 1.016 756 S CA 1.054 59.216 58.200 -0.063 0.000 0.974 756 S CB -0.937 62.267 63.200 0.007 0.000 0.786 756 S HN 0.695 nan 8.310 nan 0.000 0.492 757 N N 1.208 119.867 118.700 -0.069 0.000 2.268 757 N HA 0.466 5.205 4.740 -0.000 0.000 0.204 757 N C -0.247 175.207 175.510 -0.094 0.000 1.124 757 N CA 0.226 53.241 53.050 -0.058 0.000 0.838 757 N CB 0.152 38.614 38.487 -0.041 0.000 0.994 757 N HN 0.235 nan 8.380 nan 0.000 0.489 758 L N -1.262 119.869 121.223 -0.153 0.000 4.560 758 L HA -0.196 4.144 4.340 -0.000 0.000 0.415 758 L C -0.621 176.147 176.870 -0.170 0.000 1.123 758 L CA -0.073 54.641 54.840 -0.210 0.000 0.991 758 L CB -2.156 39.779 42.059 -0.207 0.000 2.127 758 L HN -0.014 nan 8.230 nan 0.000 0.765 759 V N 0.234 120.068 119.914 -0.133 0.000 2.508 759 V HA 0.122 4.242 4.120 -0.000 0.000 0.281 759 V C 0.852 176.882 176.094 -0.107 0.000 1.041 759 V CA -0.072 62.169 62.300 -0.098 0.000 1.016 759 V CB 1.311 33.091 31.823 -0.072 0.000 0.984 759 V HN 0.316 nan 8.190 nan 0.000 0.478 760 C N 6.104 125.355 119.300 -0.082 0.000 2.341 760 C HA 0.624 5.084 4.460 -0.000 0.000 0.338 760 C C 0.261 175.230 174.990 -0.036 0.000 1.257 760 C CA -0.990 57.985 59.018 -0.072 0.000 1.883 760 C CB 0.318 28.021 27.740 -0.062 0.000 2.334 760 C HN 0.870 nan 8.230 nan 0.000 0.524 761 K N 2.193 122.572 120.400 -0.035 0.000 2.468 761 K HA 0.525 4.845 4.320 -0.000 0.000 0.252 761 K C -1.307 175.288 176.600 -0.008 0.000 0.932 761 K CA -0.628 55.659 56.287 -0.001 0.000 0.794 761 K CB 2.008 34.517 32.500 0.014 0.000 1.241 761 K HN 0.377 nan 8.250 nan 0.000 0.428 762 V N 2.494 122.411 119.914 0.004 0.000 2.572 762 V HA 0.100 4.219 4.120 -0.000 0.000 0.291 762 V C 0.564 176.670 176.094 0.021 0.000 1.039 762 V CA 0.163 62.434 62.300 -0.047 0.000 1.055 762 V CB 0.748 32.531 31.823 -0.067 0.000 0.969 762 V HN 1.009 nan 8.190 nan 0.000 0.482 763 S N 2.214 117.840 115.700 -0.122 0.000 2.900 763 S HA 0.654 5.124 4.470 -0.000 0.000 0.320 763 S C -0.273 174.117 174.600 -0.351 0.000 1.130 763 S CA -0.058 58.078 58.200 -0.107 0.000 0.863 763 S CB 1.537 64.731 63.200 -0.009 0.000 1.295 763 S HN 0.944 nan 8.310 nan 0.000 0.596 764 D N -0.597 119.685 120.400 -0.196 0.000 2.778 764 D HA -0.124 4.516 4.640 -0.000 0.000 0.246 764 D C -1.104 174.991 176.300 -0.342 0.000 1.107 764 D CA 0.438 54.338 54.000 -0.168 0.000 0.732 764 D CB -1.914 38.833 40.800 -0.088 0.000 1.055 764 D HN 0.394 nan 8.370 nan 0.000 0.429 788 I N -0.077 120.597 120.570 0.173 0.000 2.151 788 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 788 I C 2.113 178.220 176.117 -0.017 0.000 1.080 788 I CA 1.740 63.063 61.300 0.039 0.000 1.339 788 I CB -0.758 37.218 38.000 -0.041 0.000 1.039 788 I HN 0.368 nan 8.210 nan 0.000 0.409 789 R N -0.744 119.741 120.500 -0.025 0.000 2.152 789 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 789 R C 1.894 178.027 176.300 -0.279 0.000 1.117 789 R CA 1.209 57.117 56.100 -0.321 0.000 0.981 789 R CB -0.110 29.781 30.300 -0.681 0.000 0.870 789 R HN 0.482 nan 8.270 nan 0.000 0.451 790 W N 0.092 121.474 121.300 0.137 0.000 3.220 790 W HA 0.193 4.853 4.660 -0.000 0.000 0.328 790 W C -0.109 176.565 176.519 0.257 0.000 1.205 790 W CA -0.123 57.354 57.345 0.220 0.000 1.773 790 W CB 0.478 30.040 29.460 0.170 0.000 1.086 790 W HN -0.132 nan 8.180 nan 0.000 0.622 791 T N 1.411 116.121 114.554 0.259 0.000 2.837 791 T HA 0.192 4.542 4.350 -0.000 0.000 0.285 791 T C 0.606 175.061 174.700 -0.409 0.000 0.984 791 T CA -0.215 61.915 62.100 0.049 0.000 1.049 791 T CB 1.998 70.890 68.868 0.039 0.000 0.947 791 T HN -0.112 nan 8.240 nan 0.000 0.472 792 S N 3.292 118.612 115.700 -0.634 0.000 2.584 792 S HA 0.151 4.621 4.470 -0.000 0.000 0.270 792 S C -1.775 172.264 174.600 -0.936 0.000 1.346 792 S CA -1.003 56.422 58.200 -1.292 0.000 1.018 792 S CB 0.449 63.242 63.200 -0.678 0.000 0.899 792 S HN 0.343 nan 8.310 nan 0.000 0.542 793 P HA -0.160 nan 4.420 nan 0.000 0.216 793 P C 1.657 178.736 177.300 -0.368 0.000 1.150 793 P CA 1.397 64.161 63.100 -0.559 0.000 0.837 793 P CB -0.083 31.346 31.700 -0.452 0.000 0.786 794 E N 0.252 120.242 120.200 -0.350 0.000 2.152 794 E HA -0.113 4.236 4.350 -0.000 0.000 0.192 794 E C 1.844 178.161 176.600 -0.470 0.000 0.983 794 E CA 1.514 57.765 56.400 -0.248 0.000 0.818 794 E CB -1.146 28.449 29.700 -0.175 0.000 0.758 794 E HN 0.142 nan 8.360 nan 0.000 0.467 795 A N 1.629 124.082 122.820 -0.612 0.000 1.929 795 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 795 A C 2.387 179.609 177.584 -0.603 0.000 1.176 795 A CA 1.040 52.524 52.037 -0.921 0.000 0.628 795 A CB -0.569 17.639 19.000 -1.320 0.000 0.816 795 A HN 0.232 nan 8.150 nan 0.000 0.444 796 I N -0.251 120.081 120.570 -0.397 0.000 2.202 796 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 796 I C 2.974 179.006 176.117 -0.140 0.000 1.091 796 I CA 1.072 62.238 61.300 -0.223 0.000 1.368 796 I CB -0.309 37.563 38.000 -0.213 0.000 1.058 796 I HN 0.347 nan 8.210 nan 0.000 0.410 797 A N 0.652 123.402 122.820 -0.116 0.000 1.877 797 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 797 A C 1.613 179.277 177.584 0.133 0.000 1.186 797 A CA 2.010 54.058 52.037 0.019 0.000 0.620 797 A CB -0.561 18.491 19.000 0.086 0.000 0.822 797 A HN 0.724 nan 8.150 nan 0.000 0.443 798 Y N -5.029 115.191 120.300 -0.134 0.000 2.892 798 Y HA 0.558 5.108 4.550 -0.000 0.000 0.242 798 Y C 0.261 176.109 175.900 -0.087 0.000 1.080 798 Y CA -0.556 57.491 58.100 -0.089 0.000 1.147 798 Y CB -0.122 38.296 38.460 -0.070 0.000 1.229 798 Y HN 0.207 nan 8.280 nan 0.000 0.633 799 R N 0.058 120.378 120.500 -0.300 0.000 3.651 799 R HA -0.211 4.129 4.340 -0.000 0.000 0.292 799 R C -0.428 175.629 176.300 -0.405 0.000 1.161 799 R CA 0.951 56.900 56.100 -0.252 0.000 0.787 799 R CB -1.208 29.135 30.300 0.072 0.000 1.249 799 R HN 0.305 nan 8.270 nan 0.000 0.476 800 K N 1.478 121.392 120.400 -0.811 0.000 2.127 800 K HA 0.203 4.523 4.320 -0.000 0.000 0.261 800 K C -0.982 175.304 176.600 -0.524 0.000 1.129 800 K CA 0.120 55.995 56.287 -0.688 0.000 0.993 800 K CB -0.087 31.826 32.500 -0.978 0.000 1.410 800 K HN 0.052 nan 8.250 nan 0.000 0.380 801 F N 2.245 122.081 119.950 -0.191 0.000 2.404 801 F HA 0.375 4.902 4.527 -0.000 0.000 0.354 801 F C 0.935 176.680 175.800 -0.092 0.000 1.122 801 F CA -0.136 57.789 58.000 -0.125 0.000 1.080 801 F CB 1.529 40.461 39.000 -0.112 0.000 1.131 801 F HN 0.469 nan 8.300 nan 0.000 0.471 802 T N -1.813 112.798 114.554 0.096 0.000 2.778 802 T HA 0.275 4.625 4.350 -0.000 0.000 0.293 802 T C 0.693 175.447 174.700 0.090 0.000 1.144 802 T CA -0.711 61.426 62.100 0.062 0.000 1.010 802 T CB 1.386 70.268 68.868 0.023 0.000 1.325 802 T HN 0.208 nan 8.240 nan 0.000 0.515 803 S N 0.042 115.794 115.700 0.086 0.000 2.419 803 S HA 0.004 4.474 4.470 -0.000 0.000 0.233 803 S C 2.284 176.951 174.600 0.112 0.000 1.016 803 S CA 1.129 59.416 58.200 0.144 0.000 0.974 803 S CB -0.855 62.438 63.200 0.155 0.000 0.786 803 S HN 0.879 nan 8.310 nan 0.000 0.492 804 A N 1.554 124.404 122.820 0.050 0.000 2.014 804 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 804 A C 2.278 179.919 177.584 0.095 0.000 1.163 804 A CA 1.580 53.630 52.037 0.022 0.000 0.652 804 A CB -0.650 18.358 19.000 0.014 0.000 0.808 804 A HN 0.603 nan 8.150 nan 0.000 0.449 805 S N 0.004 115.765 115.700 0.102 0.000 2.406 805 S HA -0.130 4.339 4.470 -0.000 0.000 0.228 805 S C 1.304 176.067 174.600 0.272 0.000 1.020 805 S CA 1.179 59.462 58.200 0.137 0.000 0.965 805 S CB -0.365 62.835 63.200 -0.000 0.000 0.798 805 S HN 0.457 nan 8.310 nan 0.000 0.488 806 D N 1.627 122.194 120.400 0.278 0.000 2.178 806 D HA 0.003 4.643 4.640 -0.000 0.000 0.202 806 D C 2.037 178.601 176.300 0.441 0.000 0.974 806 D CA 0.699 54.931 54.000 0.386 0.000 0.841 806 D CB -0.415 40.644 40.800 0.433 0.000 0.953 806 D HN 0.310 nan 8.370 nan 0.000 0.478 807 V N 0.813 120.819 119.914 0.153 0.000 2.343 807 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 807 V C 2.176 178.387 176.094 0.195 0.000 1.051 807 V CA 1.201 63.433 62.300 -0.113 0.000 1.036 807 V CB -0.441 31.126 31.823 -0.426 0.000 0.654 807 V HN 0.399 nan 8.190 nan 0.000 0.451 808 W N 1.219 122.596 121.300 0.128 0.000 2.317 808 W HA -0.250 4.410 4.660 -0.000 0.000 0.318 808 W C 2.545 179.274 176.519 0.350 0.000 1.227 808 W CA 2.367 59.865 57.345 0.256 0.000 1.269 808 W CB -0.648 28.926 29.460 0.189 0.000 1.155 808 W HN 0.338 nan 8.180 nan 0.000 0.484 809 S N -0.131 115.950 115.700 0.636 0.000 2.370 809 S HA -0.286 4.183 4.470 -0.000 0.000 0.226 809 S C 1.498 176.357 174.600 0.432 0.000 1.033 809 S CA 1.752 60.289 58.200 0.562 0.000 1.011 809 S CB -1.184 62.304 63.200 0.479 0.000 0.852 809 S HN 0.436 nan 8.310 nan 0.000 0.457 810 Y N 2.450 122.930 120.300 0.301 0.000 2.165 810 Y HA -0.125 4.425 4.550 -0.000 0.000 0.286 810 Y C 2.401 178.378 175.900 0.128 0.000 1.155 810 Y CA 1.299 59.539 58.100 0.234 0.000 1.164 810 Y CB -0.938 37.716 38.460 0.324 0.000 0.978 810 Y HN 0.233 nan 8.280 nan 0.000 0.513 811 G N 0.730 109.581 108.800 0.085 0.000 2.440 811 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 811 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 811 G C 1.548 176.522 174.900 0.122 0.000 1.154 811 G CA 1.271 46.238 45.100 -0.221 0.000 0.767 811 G HN 0.406 nan 8.290 nan 0.000 0.552 812 I N 0.896 121.707 120.570 0.403 0.000 2.226 812 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 812 I C 2.967 179.253 176.117 0.282 0.000 1.100 812 I CA 0.673 62.177 61.300 0.341 0.000 1.374 812 I CB -1.202 36.892 38.000 0.157 0.000 1.057 812 I HN 0.037 nan 8.210 nan 0.000 0.413 813 V N 1.047 121.070 119.914 0.181 0.000 2.332 813 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 813 V C 2.587 178.636 176.094 -0.075 0.000 1.055 813 V CA 1.453 63.788 62.300 0.059 0.000 1.038 813 V CB -0.744 31.029 31.823 -0.083 0.000 0.651 813 V HN 0.322 nan 8.190 nan 0.000 0.450 814 L N -0.448 120.629 121.223 -0.243 0.000 2.012 814 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 814 L C 2.061 178.928 176.870 -0.005 0.000 1.073 814 L CA 2.259 56.977 54.840 -0.204 0.000 0.748 814 L CB -0.926 40.967 42.059 -0.277 0.000 0.891 814 L HN 0.533 nan 8.230 nan 0.000 0.431 815 W N 0.770 122.040 121.300 -0.050 0.000 2.358 815 W HA -0.180 4.480 4.660 0.000 0.000 0.303 815 W C 2.385 178.901 176.519 -0.005 0.000 1.208 815 W CA 2.042 59.405 57.345 0.030 0.000 1.274 815 W CB -0.025 29.527 29.460 0.153 0.000 1.138 815 W HN 0.259 nan 8.180 nan 0.000 0.515 816 E N -0.406 119.952 120.200 0.262 0.000 2.058 816 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 816 E C 2.078 178.631 176.600 -0.079 0.000 0.997 816 E CA 1.973 58.444 56.400 0.119 0.000 0.801 816 E CB -0.614 29.234 29.700 0.247 0.000 0.746 816 E HN 0.166 nan 8.360 nan 0.000 0.450 817 V N 1.235 121.095 119.914 -0.090 0.000 2.295 817 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 817 V C 2.209 178.120 176.094 -0.306 0.000 1.049 817 V CA 1.410 63.607 62.300 -0.173 0.000 1.024 817 V CB -0.295 31.442 31.823 -0.143 0.000 0.648 817 V HN 0.339 nan 8.190 nan 0.000 0.447 818 M N 0.683 120.125 119.600 -0.264 0.000 2.460 818 M HA -0.021 4.459 4.480 -0.000 0.000 0.263 818 M C 1.969 178.104 176.300 -0.276 0.000 1.071 818 M CA 1.521 56.664 55.300 -0.261 0.000 1.096 818 M CB -1.274 31.222 32.600 -0.173 0.000 1.408 818 M HN 0.607 nan 8.290 nan 0.000 0.463 819 S N -1.924 113.534 115.700 -0.402 0.000 2.582 819 S HA 0.097 4.567 4.470 -0.000 0.000 0.234 819 S C 0.119 174.686 174.600 -0.054 0.000 0.961 819 S CA -0.634 57.351 58.200 -0.358 0.000 0.953 819 S CB -0.712 61.928 63.200 -0.932 0.000 0.800 819 S HN 0.449 nan 8.310 nan 0.000 0.471 820 Y N 1.151 121.380 120.300 -0.117 0.000 3.305 820 Y HA -0.204 4.346 4.550 -0.000 0.000 0.212 820 Y C 1.387 177.283 175.900 -0.006 0.000 1.248 820 Y CA 0.808 58.895 58.100 -0.023 0.000 1.359 820 Y CB -1.816 36.633 38.460 -0.019 0.000 1.407 820 Y HN 0.770 nan 8.280 nan 0.000 0.572 821 G N -0.562 108.278 108.800 0.066 0.000 2.136 821 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 821 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 821 G C 0.093 175.069 174.900 0.127 0.000 0.989 821 G CA 0.045 45.212 45.100 0.112 0.000 0.682 821 G HN 0.541 nan 8.290 nan 0.000 0.522 822 E N -0.095 120.149 120.200 0.074 0.000 2.415 822 E HA 0.181 4.531 4.350 -0.000 0.000 0.262 822 E C 0.899 177.654 176.600 0.258 0.000 1.038 822 E CA -0.315 56.176 56.400 0.152 0.000 0.921 822 E CB 0.624 30.386 29.700 0.104 0.000 0.950 822 E HN 0.419 nan 8.360 nan 0.000 0.438 823 R N 3.509 124.155 120.500 0.243 0.000 2.347 823 R HA 0.130 4.470 4.340 -0.000 0.000 0.304 823 R C -2.329 173.922 176.300 -0.082 0.000 1.072 823 R CA -1.556 54.642 56.100 0.164 0.000 0.980 823 R CB 0.339 30.736 30.300 0.162 0.000 0.986 823 R HN 0.142 nan 8.270 nan 0.000 0.448 824 P HA -0.041 nan 4.420 nan 0.000 0.264 824 P C -1.061 175.734 177.300 -0.842 0.000 1.193 824 P CA 0.419 62.978 63.100 -0.902 0.000 0.763 824 P CB 0.072 31.214 31.700 -0.930 0.000 0.810 825 Y N 0.673 120.186 120.300 -1.311 0.000 4.604 825 Y HA -0.337 4.213 4.550 -0.000 0.000 0.230 825 Y C 1.229 176.916 175.900 -0.356 0.000 1.066 825 Y CA 0.919 58.455 58.100 -0.941 0.000 1.990 825 Y CB -2.917 35.228 38.460 -0.524 0.000 1.619 825 Y HN 0.464 nan 8.280 nan 0.000 0.649 826 W N -1.223 120.086 121.300 0.016 0.000 2.047 826 W HA -0.386 4.274 4.660 -0.000 0.000 0.283 826 W C 1.333 177.887 176.519 0.058 0.000 1.201 826 W CA 1.303 58.686 57.345 0.062 0.000 1.140 826 W CB -1.291 28.205 29.460 0.059 0.000 0.885 826 W HN 0.163 nan 8.180 nan 0.000 0.538 827 E N 0.999 121.389 120.200 0.317 0.000 2.585 827 E HA 0.251 4.601 4.350 -0.000 0.000 0.206 827 E C 0.612 177.295 176.600 0.137 0.000 1.007 827 E CA -0.071 56.435 56.400 0.176 0.000 1.028 827 E CB -0.279 29.506 29.700 0.142 0.000 1.087 827 E HN 0.201 nan 8.360 nan 0.000 0.455 828 M N 0.967 120.667 119.600 0.167 0.000 2.245 828 M HA -0.054 4.426 4.480 -0.000 0.000 0.335 828 M C 0.930 177.251 176.300 0.035 0.000 1.155 828 M CA 0.551 55.913 55.300 0.104 0.000 1.055 828 M CB 0.276 32.947 32.600 0.119 0.000 1.670 828 M HN -0.130 nan 8.290 nan 0.000 0.447 829 S N 1.895 117.602 115.700 0.012 0.000 2.558 829 S HA -0.034 4.436 4.470 -0.000 0.000 0.293 829 S C 1.105 175.680 174.600 -0.041 0.000 1.292 829 S CA -0.445 57.749 58.200 -0.009 0.000 1.063 829 S CB 0.211 63.402 63.200 -0.014 0.000 0.831 829 S HN 0.671 nan 8.310 nan 0.000 0.499 830 N N 3.555 122.230 118.700 -0.042 0.000 2.137 830 N HA -0.142 4.598 4.740 -0.000 0.000 0.190 830 N C 1.755 177.208 175.510 -0.094 0.000 1.017 830 N CA 1.652 54.658 53.050 -0.073 0.000 0.859 830 N CB -0.243 38.217 38.487 -0.044 0.000 1.002 830 N HN 0.688 nan 8.380 nan 0.000 0.428 831 Q N -0.053 119.707 119.800 -0.067 0.000 2.124 831 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 831 Q C 0.939 176.889 176.000 -0.084 0.000 0.977 831 Q CA 1.074 56.837 55.803 -0.068 0.000 0.850 831 Q CB 0.021 28.732 28.738 -0.046 0.000 0.901 831 Q HN 0.419 nan 8.270 nan 0.000 0.429 832 D N -0.266 120.084 120.400 -0.082 0.000 2.149 832 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 832 D C 1.976 178.191 176.300 -0.141 0.000 0.972 832 D CA 0.733 54.679 54.000 -0.091 0.000 0.835 832 D CB 0.102 40.864 40.800 -0.064 0.000 0.966 832 D HN 0.058 nan 8.370 nan 0.000 0.476 833 V N 1.543 121.335 119.914 -0.203 0.000 2.287 833 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 833 V C 2.558 178.441 176.094 -0.352 0.000 1.053 833 V CA 1.175 63.236 62.300 -0.399 0.000 1.027 833 V CB -0.365 31.124 31.823 -0.557 0.000 0.646 833 V HN 0.170 nan 8.190 nan 0.000 0.447 834 I N -0.237 120.186 120.570 -0.245 0.000 2.179 834 I HA -0.253 3.916 4.170 -0.000 0.000 0.242 834 I C 2.588 178.622 176.117 -0.138 0.000 1.088 834 I CA 1.741 62.925 61.300 -0.194 0.000 1.357 834 I CB -0.342 37.571 38.000 -0.145 0.000 1.051 834 I HN 0.233 nan 8.210 nan 0.000 0.409 835 K N 1.327 121.664 120.400 -0.105 0.000 2.062 835 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 835 K C 2.052 178.636 176.600 -0.027 0.000 1.051 835 K CA 1.531 57.782 56.287 -0.060 0.000 0.941 835 K CB -0.376 32.092 32.500 -0.052 0.000 0.719 835 K HN 0.256 nan 8.250 nan 0.000 0.440 836 A N 0.107 122.896 122.820 -0.050 0.000 1.877 836 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 836 A C 2.309 179.969 177.584 0.126 0.000 1.186 836 A CA 1.918 53.963 52.037 0.013 0.000 0.620 836 A CB -0.907 18.050 19.000 -0.071 0.000 0.822 836 A HN 0.110 nan 8.150 nan 0.000 0.443 837 V N 0.615 120.539 119.914 0.017 0.000 2.332 837 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 837 V C 2.370 178.502 176.094 0.064 0.000 1.055 837 V CA 2.565 64.897 62.300 0.054 0.000 1.038 837 V CB -0.878 30.923 31.823 -0.037 0.000 0.651 837 V HN 0.728 nan 8.190 nan 0.000 0.450 838 D N 0.143 120.546 120.400 0.004 0.000 2.149 838 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 838 D C 2.088 178.417 176.300 0.047 0.000 0.990 838 D CA 1.409 55.411 54.000 0.003 0.000 0.839 838 D CB -0.131 40.653 40.800 -0.027 0.000 0.948 838 D HN 0.553 nan 8.370 nan 0.000 0.460 839 E N -1.301 118.956 120.200 0.096 0.000 2.478 839 E HA 0.095 4.445 4.350 -0.000 0.000 0.198 839 E C 1.265 177.914 176.600 0.081 0.000 1.046 839 E CA 0.532 57.009 56.400 0.129 0.000 0.870 839 E CB 0.127 29.974 29.700 0.245 0.000 0.818 839 E HN 0.455 nan 8.360 nan 0.000 0.527 840 G N 0.298 109.147 108.800 0.081 0.000 2.184 840 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.206 840 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.206 840 G C -0.226 174.645 174.900 -0.048 0.000 0.995 840 G CA -0.433 44.669 45.100 0.003 0.000 0.651 840 G HN 0.195 nan 8.290 nan 0.000 0.511 841 Y N 1.354 121.685 120.300 0.051 0.000 2.346 841 Y HA 0.670 5.220 4.550 -0.000 0.000 0.330 841 Y C 1.214 177.135 175.900 0.036 0.000 1.178 841 Y CA -0.004 58.129 58.100 0.055 0.000 1.331 841 Y CB 0.645 39.138 38.460 0.054 0.000 1.253 841 Y HN 0.065 nan 8.280 nan 0.000 0.529 842 R N 2.048 122.647 120.500 0.164 0.000 2.808 842 R HA 0.434 4.774 4.340 -0.000 0.000 0.272 842 R C -1.179 175.082 176.300 -0.066 0.000 0.995 842 R CA -1.325 54.759 56.100 -0.027 0.000 0.917 842 R CB 1.461 31.808 30.300 0.078 0.000 1.217 842 R HN 0.673 nan 8.270 nan 0.000 0.471 843 L N 3.933 124.865 121.223 -0.485 0.000 2.514 843 L HA 0.090 4.430 4.340 -0.000 0.000 0.280 843 L C -1.593 175.376 176.870 0.165 0.000 1.223 843 L CA -0.926 53.599 54.840 -0.524 0.000 0.864 843 L CB 0.074 41.250 42.059 -1.472 0.000 1.118 843 L HN 0.233 nan 8.230 nan 0.000 0.494 844 P HA 0.207 nan 4.420 nan 0.000 0.276 844 P C -2.662 174.799 177.300 0.268 0.000 1.252 844 P CA -1.911 61.379 63.100 0.316 0.000 0.802 844 P CB -0.015 31.859 31.700 0.290 0.000 1.035 845 P HA 0.198 nan 4.420 nan 0.000 0.267 845 P C -2.379 174.873 177.300 -0.080 0.000 1.205 845 P CA -1.094 61.693 63.100 -0.522 0.000 0.765 845 P CB -1.123 30.090 31.700 -0.813 0.000 0.828 846 P HA 0.097 nan 4.420 nan 0.000 0.269 846 P C 0.462 177.717 177.300 -0.076 0.000 1.217 846 P CA -0.088 62.931 63.100 -0.135 0.000 0.783 846 P CB 0.307 31.825 31.700 -0.302 0.000 0.898 847 M N 2.550 122.122 119.600 -0.047 0.000 2.260 847 M HA -0.076 4.404 4.480 -0.000 0.000 0.348 847 M C -0.045 176.244 176.300 -0.017 0.000 1.342 847 M CA 1.068 56.352 55.300 -0.026 0.000 1.040 847 M CB -0.349 32.242 32.600 -0.016 0.000 1.810 847 M HN 0.427 nan 8.290 nan 0.000 0.453 848 D N 1.758 122.147 120.400 -0.017 0.000 2.945 848 D HA -0.188 4.452 4.640 -0.000 0.000 0.225 848 D C -0.290 176.009 176.300 -0.001 0.000 1.158 848 D CA 0.546 54.543 54.000 -0.005 0.000 0.805 848 D CB -1.892 38.913 40.800 0.008 0.000 1.098 848 D HN 0.708 nan 8.370 nan 0.000 0.426 849 C N 1.417 120.706 119.300 -0.019 0.000 2.629 849 C HA 0.292 4.752 4.460 -0.000 0.000 0.410 849 C C -1.838 173.159 174.990 0.013 0.000 1.339 849 C CA -1.347 57.666 59.018 -0.008 0.000 1.810 849 C CB -0.096 27.631 27.740 -0.021 0.000 2.549 849 C HN 0.042 nan 8.230 nan 0.000 0.589 850 P HA 0.072 nan 4.420 nan 0.000 0.264 850 P C 0.291 177.625 177.300 0.056 0.000 1.183 850 P CA 0.639 63.758 63.100 0.031 0.000 0.763 850 P CB 0.521 32.236 31.700 0.025 0.000 0.807 851 A N 4.637 127.489 122.820 0.054 0.000 1.917 851 A HA -0.236 4.083 4.320 -0.000 0.000 0.219 851 A C 2.147 179.773 177.584 0.069 0.000 1.182 851 A CA 2.312 54.397 52.037 0.080 0.000 0.633 851 A CB -1.594 17.440 19.000 0.056 0.000 0.819 851 A HN 0.555 nan 8.150 nan 0.000 0.448 852 A N -0.498 122.343 122.820 0.036 0.000 1.933 852 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 852 A C 2.165 179.749 177.584 0.000 0.000 1.175 852 A CA 1.571 53.614 52.037 0.011 0.000 0.628 852 A CB -0.518 18.486 19.000 0.006 0.000 0.814 852 A HN 0.495 nan 8.150 nan 0.000 0.444 853 L N -2.642 118.593 121.223 0.021 0.000 2.131 853 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 853 L C 2.550 179.427 176.870 0.012 0.000 1.087 853 L CA 1.183 56.026 54.840 0.006 0.000 0.767 853 L CB -0.544 41.524 42.059 0.014 0.000 0.917 853 L HN 0.514 nan 8.230 nan 0.000 0.441 854 Y N 1.125 121.389 120.300 -0.061 0.000 2.200 854 Y HA -0.302 4.247 4.550 -0.000 0.000 0.290 854 Y C 2.747 178.580 175.900 -0.112 0.000 1.137 854 Y CA 1.787 59.849 58.100 -0.064 0.000 1.163 854 Y CB -0.207 38.256 38.460 0.004 0.000 0.988 854 Y HN 0.147 nan 8.280 nan 0.000 0.518 855 Q N 0.125 119.851 119.800 -0.123 0.000 2.096 855 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 855 Q C 2.167 178.003 176.000 -0.272 0.000 0.982 855 Q CA 1.897 57.578 55.803 -0.204 0.000 0.850 855 Q CB -0.775 27.911 28.738 -0.086 0.000 0.901 855 Q HN 0.527 nan 8.270 nan 0.000 0.422 856 L N -0.412 120.679 121.223 -0.221 0.000 2.046 856 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 856 L C 2.021 178.635 176.870 -0.428 0.000 1.077 856 L CA 1.855 56.552 54.840 -0.237 0.000 0.747 856 L CB -0.490 41.490 42.059 -0.131 0.000 0.896 856 L HN 0.366 nan 8.230 nan 0.000 0.432 857 M N -1.293 117.947 119.600 -0.600 0.000 2.065 857 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 857 M C 2.202 177.638 176.300 -1.440 0.000 1.069 857 M CA 1.950 56.523 55.300 -1.212 0.000 1.110 857 M CB -0.573 31.271 32.600 -1.260 0.000 1.328 857 M HN 0.259 nan 8.290 nan 0.000 0.405 858 L N -0.191 120.481 121.223 -0.918 0.000 2.079 858 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 858 L C 1.965 178.627 176.870 -0.346 0.000 1.081 858 L CA 0.981 55.518 54.840 -0.505 0.000 0.752 858 L CB -0.943 40.881 42.059 -0.392 0.000 0.896 858 L HN 0.308 nan 8.230 nan 0.000 0.433 859 D N -0.417 119.773 120.400 -0.350 0.000 2.117 859 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 859 D C 2.264 178.424 176.300 -0.233 0.000 0.982 859 D CA 1.220 55.084 54.000 -0.227 0.000 0.828 859 D CB -0.372 40.312 40.800 -0.192 0.000 0.967 859 D HN 0.351 nan 8.370 nan 0.000 0.464 860 C N 0.277 119.346 119.300 -0.385 0.000 2.419 860 C HA -0.122 4.338 4.460 -0.000 0.000 0.281 860 C C 1.584 176.418 174.990 -0.260 0.000 1.336 860 C CA -0.010 58.801 59.018 -0.345 0.000 1.770 860 C CB -0.934 26.532 27.740 -0.456 0.000 1.929 860 C HN 0.439 nan 8.230 nan 0.000 0.509 861 W N 0.991 122.023 121.300 -0.446 0.000 3.305 861 W HA 0.309 4.969 4.660 0.000 0.000 0.392 861 W C 0.531 176.963 176.519 -0.144 0.000 1.121 861 W CA -0.793 56.090 57.345 -0.770 0.000 1.909 861 W CB -1.357 27.518 29.460 -0.974 0.000 1.065 861 W HN 0.489 nan 8.180 nan 0.000 0.714 862 Q N 0.971 120.868 119.800 0.161 0.000 2.337 862 Q HA -0.028 4.312 4.340 -0.000 0.000 0.270 862 Q C 1.781 177.955 176.000 0.291 0.000 1.002 862 Q CA 0.362 56.269 55.803 0.172 0.000 0.888 862 Q CB 1.404 30.187 28.738 0.075 0.000 1.222 862 Q HN 0.091 nan 8.270 nan 0.000 0.400 863 K N 2.139 122.676 120.400 0.229 0.000 2.032 863 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 863 K C 0.342 177.012 176.600 0.118 0.000 1.048 863 K CA 1.289 57.686 56.287 0.184 0.000 0.927 863 K CB 0.162 32.727 32.500 0.109 0.000 0.712 863 K HN 0.601 nan 8.250 nan 0.000 0.441 864 D N 0.678 121.132 120.400 0.090 0.000 2.338 864 D HA -0.027 4.613 4.640 -0.000 0.000 0.255 864 D C 0.965 177.307 176.300 0.069 0.000 1.237 864 D CA -0.091 53.945 54.000 0.060 0.000 0.883 864 D CB 0.862 41.686 40.800 0.040 0.000 1.087 864 D HN 0.299 nan 8.370 nan 0.000 0.485 865 R N 3.202 123.738 120.500 0.060 0.000 2.152 865 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 865 R C 0.822 177.141 176.300 0.033 0.000 1.117 865 R CA 1.310 57.446 56.100 0.059 0.000 0.981 865 R CB -0.408 29.911 30.300 0.032 0.000 0.870 865 R HN 0.332 nan 8.270 nan 0.000 0.451 866 N N 0.338 119.052 118.700 0.024 0.000 2.459 866 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 866 N C 0.568 176.080 175.510 0.004 0.000 1.046 866 N CA 0.678 53.735 53.050 0.011 0.000 0.904 866 N CB 0.041 38.535 38.487 0.012 0.000 0.964 866 N HN 0.323 nan 8.380 nan 0.000 0.444 867 N N 0.506 119.213 118.700 0.011 0.000 2.336 867 N HA 0.057 4.797 4.740 -0.000 0.000 0.189 867 N C -0.221 175.280 175.510 -0.014 0.000 1.113 867 N CA 0.200 53.251 53.050 0.000 0.000 0.858 867 N CB 0.405 38.898 38.487 0.009 0.000 0.970 867 N HN 0.203 nan 8.380 nan 0.000 0.471 868 R N 1.521 122.015 120.500 -0.011 0.000 2.539 868 R HA 0.224 4.564 4.340 -0.000 0.000 0.275 868 R C -2.068 174.179 176.300 -0.088 0.000 1.077 868 R CA -1.183 54.889 56.100 -0.045 0.000 1.097 868 R CB 0.039 30.328 30.300 -0.019 0.000 1.018 868 R HN 0.067 nan 8.270 nan 0.000 0.483 869 P HA 0.047 nan 4.420 nan 0.000 0.272 869 P C -0.904 176.272 177.300 -0.207 0.000 1.230 869 P CA -0.163 62.851 63.100 -0.144 0.000 0.788 869 P CB 0.658 32.265 31.700 -0.154 0.000 0.949 870 K N 1.086 121.389 120.400 -0.161 0.000 2.107 870 K HA 0.192 4.512 4.320 -0.000 0.000 0.251 870 K C 1.266 177.745 176.600 -0.202 0.000 1.012 870 K CA -0.443 55.741 56.287 -0.171 0.000 0.920 870 K CB -0.163 32.302 32.500 -0.057 0.000 1.033 870 K HN 0.323 nan 8.250 nan 0.000 0.478 871 F N 0.994 120.890 119.950 -0.090 0.000 2.161 871 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 871 F C 2.383 178.111 175.800 -0.120 0.000 1.089 871 F CA 1.433 59.345 58.000 -0.147 0.000 1.282 871 F CB -0.151 38.762 39.000 -0.144 0.000 1.010 871 F HN 0.723 nan 8.300 nan 0.000 0.485 872 E N 0.007 120.263 120.200 0.094 0.000 2.110 872 E HA -0.254 4.095 4.350 -0.000 0.000 0.193 872 E C 2.050 178.655 176.600 0.008 0.000 0.988 872 E CA 1.351 57.779 56.400 0.047 0.000 0.804 872 E CB -0.061 29.664 29.700 0.041 0.000 0.745 872 E HN 0.527 nan 8.360 nan 0.000 0.458 873 Q N 0.029 119.817 119.800 -0.020 0.000 2.119 873 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 873 Q C 2.322 178.291 176.000 -0.052 0.000 0.972 873 Q CA 1.264 57.043 55.803 -0.039 0.000 0.847 873 Q CB -0.015 28.689 28.738 -0.057 0.000 0.903 873 Q HN 0.403 nan 8.270 nan 0.000 0.433 874 I N 0.056 120.578 120.570 -0.081 0.000 2.179 874 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 874 I C 2.198 178.285 176.117 -0.050 0.000 1.088 874 I CA 0.895 62.137 61.300 -0.097 0.000 1.357 874 I CB -0.329 37.545 38.000 -0.211 0.000 1.051 874 I HN 0.040 nan 8.210 nan 0.000 0.409 875 V N 0.009 119.906 119.914 -0.028 0.000 2.287 875 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 875 V C 2.624 178.717 176.094 -0.002 0.000 1.053 875 V CA 2.299 64.595 62.300 -0.007 0.000 1.027 875 V CB -0.688 31.141 31.823 0.009 0.000 0.646 875 V HN 0.477 nan 8.190 nan 0.000 0.447 876 S N -0.444 115.253 115.700 -0.005 0.000 2.368 876 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 876 S C 1.928 176.523 174.600 -0.007 0.000 1.030 876 S CA 1.810 60.008 58.200 -0.004 0.000 0.999 876 S CB -0.395 62.801 63.200 -0.006 0.000 0.844 876 S HN 0.504 nan 8.310 nan 0.000 0.459 877 I N 1.149 121.711 120.570 -0.014 0.000 2.163 877 I HA -0.199 3.971 4.170 -0.000 0.000 0.243 877 I C 2.201 178.316 176.117 -0.003 0.000 1.085 877 I CA 1.243 62.534 61.300 -0.014 0.000 1.347 877 I CB -0.302 37.682 38.000 -0.025 0.000 1.044 877 I HN 0.319 nan 8.210 nan 0.000 0.408 878 L N -0.144 121.082 121.223 0.005 0.000 2.109 878 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 878 L C 2.113 178.989 176.870 0.010 0.000 1.086 878 L CA 1.015 55.864 54.840 0.016 0.000 0.760 878 L CB -0.690 41.390 42.059 0.035 0.000 0.910 878 L HN 0.226 nan 8.230 nan 0.000 0.437 879 D N 0.449 120.853 120.400 0.007 0.000 2.123 879 D HA -0.176 4.464 4.640 -0.000 0.000 0.196 879 D C 2.193 178.495 176.300 0.003 0.000 0.992 879 D CA 1.195 55.198 54.000 0.005 0.000 0.833 879 D CB -0.007 40.795 40.800 0.004 0.000 0.954 879 D HN 0.236 nan 8.370 nan 0.000 0.455 880 K N 0.044 120.444 120.400 0.001 0.000 2.097 880 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 880 K C 2.291 178.892 176.600 0.002 0.000 1.049 880 K CA 0.495 56.783 56.287 0.001 0.000 0.933 880 K CB -0.094 32.405 32.500 -0.002 0.000 0.717 880 K HN 0.156 nan 8.250 nan 0.000 0.442 881 L N 0.673 121.898 121.223 0.003 0.000 2.093 881 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 881 L C 2.265 179.139 176.870 0.006 0.000 1.085 881 L CA 1.017 55.860 54.840 0.005 0.000 0.755 881 L CB -0.350 41.713 42.059 0.007 0.000 0.904 881 L HN 0.166 nan 8.230 nan 0.000 0.435 882 I N -0.452 120.121 120.570 0.006 0.000 2.252 882 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 882 I C 2.816 178.936 176.117 0.004 0.000 1.102 882 I CA 1.159 62.462 61.300 0.005 0.000 1.385 882 I CB -0.284 37.719 38.000 0.004 0.000 1.064 882 I HN 0.228 nan 8.210 nan 0.000 0.414 883 R N 1.053 121.555 120.500 0.003 0.000 2.115 883 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 883 R C 0.792 177.094 176.300 0.003 0.000 1.111 883 R CA 1.283 57.384 56.100 0.003 0.000 0.976 883 R CB 0.047 30.348 30.300 0.002 0.000 0.870 883 R HN 0.196 nan 8.270 nan 0.000 0.445 884 N N 0.326 119.029 118.700 0.004 0.000 2.918 884 N HA 0.174 4.914 4.740 -0.000 0.000 0.270 884 N C -2.172 173.342 175.510 0.006 0.000 1.536 884 N CA -2.214 50.839 53.050 0.005 0.000 0.877 884 N CB 1.553 40.043 38.487 0.004 0.000 1.190 884 N HN 0.003 nan 8.380 nan 0.000 0.492 885 P HA -0.023 nan 4.420 nan 0.000 0.222 885 P C 1.382 178.688 177.300 0.011 0.000 1.147 885 P CA 0.738 63.844 63.100 0.010 0.000 0.790 885 P CB 0.104 31.811 31.700 0.011 0.000 0.780 886 G N 0.314 109.120 108.800 0.009 0.000 2.450 886 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.220 886 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.220 886 G C 1.724 176.629 174.900 0.009 0.000 1.130 886 G CA 0.800 45.906 45.100 0.009 0.000 0.760 886 G HN 0.224 nan 8.290 nan 0.000 0.557 887 S N 0.393 116.098 115.700 0.008 0.000 2.400 887 S HA -0.051 4.419 4.470 -0.000 0.000 0.232 887 S C 2.137 176.743 174.600 0.011 0.000 1.025 887 S CA 0.798 59.003 58.200 0.008 0.000 0.993 887 S CB -0.203 63.001 63.200 0.007 0.000 0.808 887 S HN 0.361 nan 8.310 nan 0.000 0.478 888 L N 0.789 122.020 121.223 0.012 0.000 2.465 888 L HA 0.001 4.341 4.340 -0.000 0.000 0.224 888 L C 2.012 178.892 176.870 0.016 0.000 1.145 888 L CA 0.799 55.648 54.840 0.015 0.000 0.834 888 L CB -0.346 41.723 42.059 0.016 0.000 0.944 888 L HN 0.215 nan 8.230 nan 0.000 0.451 889 K N 0.375 120.783 120.400 0.014 0.000 2.365 889 K HA 0.067 4.387 4.320 -0.000 0.000 0.199 889 K C 0.568 177.176 176.600 0.013 0.000 1.045 889 K CA 0.458 56.753 56.287 0.013 0.000 0.962 889 K CB 0.088 32.594 32.500 0.011 0.000 0.759 889 K HN 0.266 nan 8.250 nan 0.000 0.469 890 I N 3.090 123.668 120.570 0.014 0.000 2.421 890 I HA 0.012 4.182 4.170 -0.000 0.000 0.291 890 I C -0.116 176.012 176.117 0.018 0.000 1.089 890 I CA -0.227 61.082 61.300 0.015 0.000 1.354 890 I CB 0.293 38.302 38.000 0.016 0.000 1.413 890 I HN -0.061 nan 8.210 nan 0.000 0.513 891 I N 5.686 126.265 120.570 0.015 0.000 2.428 891 I HA 0.244 4.414 4.170 -0.000 0.000 0.296 891 I C 1.041 177.166 176.117 0.013 0.000 0.985 891 I CA -0.320 60.988 61.300 0.012 0.000 1.260 891 I CB 1.232 39.235 38.000 0.005 0.000 1.389 891 I HN 0.487 nan 8.210 nan 0.000 0.484 901 L N 2.761 124.127 121.223 0.238 0.000 2.395 901 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 901 L C 0.117 177.209 176.870 0.371 0.000 1.133 901 L CA -0.546 54.475 54.840 0.301 0.000 0.812 901 L CB 0.920 43.143 42.059 0.273 0.000 1.125 901 L HN 0.348 nan 8.230 nan 0.000 0.452 902 L N 3.187 124.611 121.223 0.336 0.000 2.307 902 L HA 0.346 4.686 4.340 -0.000 0.000 0.284 902 L C -0.368 176.575 176.870 0.123 0.000 1.023 902 L CA -0.900 54.094 54.840 0.256 0.000 0.810 902 L CB 1.870 44.062 42.059 0.222 0.000 1.231 902 L HN 0.368 nan 8.230 nan 0.000 0.423 903 L N 3.856 125.007 121.223 -0.120 0.000 2.369 903 L HA 0.272 4.612 4.340 -0.000 0.000 0.279 903 L C -0.235 176.530 176.870 -0.175 0.000 1.108 903 L CA 0.665 55.215 54.840 -0.484 0.000 0.852 903 L CB -0.042 41.631 42.059 -0.643 0.000 1.169 903 L HN 0.504 nan 8.230 nan 0.000 0.452 904 D N 0.000 120.326 120.400 -0.124 0.000 6.856 904 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 904 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 904 D CB 0.000 40.816 40.800 0.026 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683