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 2qod_1_A DATA FIRST_RESID 595 DATA SEQUENCE TYVDPXXXXX XXXXVHEFAK ELDATNISID KVVGAGEFGE VCSGRLKLPS DATA SEQUENCE KKEISVAIKT LKVGYTEKQR RDFLGEASIM GQFDHPNIIR LEGVVTKSKP DATA SEQUENCE VMIVTEYMEN GSLDSFLRKH DAQFTVIQLV GMLRGIASGM KYLSDMGYVH DATA SEQUENCE RDLAARNILI NSNLVCKVSD FXXXXXXXXX XXXXXXXXXX XXPIRWTSPE DATA SEQUENCE AIAYRKFTSA SDVWSYGIVL WEVMSYGERP YWEMSNQDVI KAVDEGYRLP DATA SEQUENCE PPMDCPAALY QLMLDCWQKD RNNRPKFEQI VSILDKLIRN PGSLKIITXX DATA SEQUENCE XXXXSNLLLD 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 0.000 174.735 174.700 0.058 0.000 1.109 595 T CA 0.000 62.135 62.100 0.058 0.000 1.349 595 T CB 0.000 68.895 68.868 0.045 0.000 0.612 596 Y N 3.332 123.626 120.300 -0.011 0.000 2.497 596 Y HA 0.525 5.075 4.550 -0.000 0.000 0.334 596 Y C -0.586 175.288 175.900 -0.043 0.000 1.199 596 Y CA -0.063 58.008 58.100 -0.048 0.000 1.425 596 Y CB 0.575 39.118 38.460 0.137 0.000 1.291 596 Y HN 0.483 nan 8.280 nan 0.000 0.562 597 V N 6.744 126.119 119.914 -0.899 0.000 2.448 597 V HA 0.136 4.256 4.120 -0.000 0.000 0.295 597 V C -0.445 175.026 176.094 -1.038 0.000 1.025 597 V CA -1.219 60.662 62.300 -0.699 0.000 0.859 597 V CB 1.537 33.192 31.823 -0.279 0.000 0.988 597 V HN 0.771 nan 8.190 nan 0.000 0.431 598 D N 5.807 125.821 120.400 -0.644 0.000 2.371 598 D HA 0.257 4.897 4.640 -0.000 0.000 0.256 598 D C -1.894 174.307 176.300 -0.163 0.000 1.193 598 D CA -0.621 53.188 54.000 -0.317 0.000 0.881 598 D CB 1.731 42.514 40.800 -0.028 0.000 1.143 598 D HN 0.342 nan 8.370 nan 0.000 0.473 610 H N 1.037 120.060 119.070 -0.079 0.000 2.547 610 H HA 0.151 4.707 4.556 -0.000 0.000 0.272 610 H C 1.942 177.169 175.328 -0.168 0.000 0.989 610 H CA 1.370 57.361 56.048 -0.096 0.000 1.214 610 H CB 0.310 30.025 29.762 -0.079 0.000 1.389 610 H HN 0.746 nan 8.280 nan 0.000 0.577 611 E N 0.220 120.309 120.200 -0.186 0.000 2.106 611 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 611 E C 0.377 176.585 176.600 -0.654 0.000 0.984 611 E CA 0.964 57.064 56.400 -0.500 0.000 0.806 611 E CB 0.162 29.392 29.700 -0.783 0.000 0.750 611 E HN 0.257 nan 8.360 nan 0.000 0.458 612 F N -0.755 119.143 119.950 -0.086 0.000 2.746 612 F HA 0.434 4.961 4.527 -0.000 0.000 0.320 612 F C 0.035 175.770 175.800 -0.107 0.000 1.097 612 F CA -0.201 57.730 58.000 -0.115 0.000 1.195 612 F CB 1.263 40.156 39.000 -0.177 0.000 1.056 612 F HN -0.070 nan 8.300 nan 0.000 0.562 613 A N 0.541 123.385 122.820 0.040 0.000 2.374 613 A HA 0.626 4.946 4.320 -0.000 0.000 0.305 613 A C -0.409 177.211 177.584 0.060 0.000 1.053 613 A CA -0.806 51.238 52.037 0.012 0.000 0.726 613 A CB 0.937 19.900 19.000 -0.062 0.000 1.229 613 A HN 0.111 nan 8.150 nan 0.000 0.431 614 K N 1.358 121.786 120.400 0.047 0.000 2.298 614 K HA 0.250 4.570 4.320 -0.000 0.000 0.280 614 K C -0.212 176.442 176.600 0.090 0.000 1.032 614 K CA -0.094 56.228 56.287 0.060 0.000 0.958 614 K CB 0.856 33.372 32.500 0.027 0.000 0.978 614 K HN 0.699 nan 8.250 nan 0.000 0.472 615 E N 3.895 124.161 120.200 0.110 0.000 2.180 615 E HA 0.081 4.431 4.350 -0.000 0.000 0.283 615 E C -1.003 175.625 176.600 0.046 0.000 1.061 615 E CA -0.100 56.365 56.400 0.109 0.000 0.861 615 E CB 0.237 29.963 29.700 0.043 0.000 1.056 615 E HN 0.341 nan 8.360 nan 0.000 0.407 616 L N 3.369 124.619 121.223 0.046 0.000 2.375 616 L HA 0.296 4.636 4.340 -0.000 0.000 0.271 616 L C 0.383 177.267 176.870 0.024 0.000 1.107 616 L CA -0.806 54.051 54.840 0.028 0.000 0.806 616 L CB 0.905 42.981 42.059 0.028 0.000 1.146 616 L HN 0.543 nan 8.230 nan 0.000 0.447 617 D N 1.505 121.913 120.400 0.014 0.000 2.325 617 D HA 0.188 4.827 4.640 -0.000 0.000 0.251 617 D C 0.742 177.051 176.300 0.015 0.000 1.196 617 D CA -0.097 53.910 54.000 0.012 0.000 0.866 617 D CB 1.942 42.745 40.800 0.005 0.000 1.101 617 D HN 0.596 nan 8.370 nan 0.000 0.476 618 A N 3.107 125.938 122.820 0.018 0.000 2.076 618 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 618 A C 2.000 179.593 177.584 0.015 0.000 1.160 618 A CA 2.010 54.059 52.037 0.020 0.000 0.653 618 A CB -0.785 18.229 19.000 0.024 0.000 0.801 618 A HN 0.705 nan 8.150 nan 0.000 0.455 619 T N -2.613 111.948 114.554 0.011 0.000 3.007 619 T HA -0.090 4.260 4.350 -0.000 0.000 0.270 619 T C 1.144 175.848 174.700 0.006 0.000 1.107 619 T CA 1.564 63.669 62.100 0.008 0.000 1.118 619 T CB -0.693 68.178 68.868 0.006 0.000 0.889 619 T HN 0.625 nan 8.240 nan 0.000 0.506 620 N N 0.142 118.846 118.700 0.007 0.000 2.336 620 N HA 0.330 5.070 4.740 -0.000 0.000 0.189 620 N C -0.341 175.173 175.510 0.007 0.000 1.113 620 N CA -0.035 53.018 53.050 0.006 0.000 0.858 620 N CB 0.164 38.654 38.487 0.006 0.000 0.970 620 N HN 0.455 nan 8.380 nan 0.000 0.471 621 I N 0.760 121.337 120.570 0.010 0.000 2.404 621 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 621 I C -0.352 175.771 176.117 0.010 0.000 0.992 621 I CA -0.650 60.657 61.300 0.012 0.000 1.149 621 I CB 1.548 39.560 38.000 0.021 0.000 1.315 621 I HN -0.042 nan 8.210 nan 0.000 0.446 622 S N 6.472 122.174 115.700 0.005 0.000 2.542 622 S HA 0.712 5.182 4.470 -0.000 0.000 0.293 622 S C -0.751 173.851 174.600 0.002 0.000 1.089 622 S CA -0.830 57.372 58.200 0.003 0.000 0.961 622 S CB 1.915 65.113 63.200 -0.004 0.000 1.062 622 S HN 0.433 nan 8.310 nan 0.000 0.483 623 I N 2.290 122.864 120.570 0.007 0.000 2.354 623 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 623 I C -0.205 175.914 176.117 0.003 0.000 0.989 623 I CA -0.541 60.765 61.300 0.010 0.000 1.188 623 I CB 1.563 39.576 38.000 0.021 0.000 1.342 623 I HN 0.708 nan 8.210 nan 0.000 0.457 624 D N 3.964 124.361 120.400 -0.004 0.000 2.379 624 D HA 0.093 4.733 4.640 -0.000 0.000 0.218 624 D C 0.363 176.666 176.300 0.005 0.000 1.006 624 D CA 0.814 54.809 54.000 -0.009 0.000 0.893 624 D CB 0.594 41.373 40.800 -0.036 0.000 1.019 624 D HN 0.366 nan 8.370 nan 0.000 0.503 625 K N 0.717 121.127 120.400 0.017 0.000 2.571 625 K HA 0.329 4.649 4.320 -0.000 0.000 0.252 625 K C -1.662 174.966 176.600 0.046 0.000 0.956 625 K CA -0.436 55.871 56.287 0.033 0.000 0.822 625 K CB 2.070 34.594 32.500 0.041 0.000 1.286 625 K HN -0.300 nan 8.250 nan 0.000 0.439 626 V N 4.725 124.666 119.914 0.044 0.000 2.498 626 V HA 0.111 4.231 4.120 -0.000 0.000 0.279 626 V C 1.081 177.208 176.094 0.055 0.000 1.048 626 V CA -0.409 61.920 62.300 0.048 0.000 0.967 626 V CB 1.277 33.124 31.823 0.040 0.000 0.988 626 V HN 0.721 nan 8.190 nan 0.000 0.473 627 V N 3.500 123.452 119.914 0.063 0.000 2.403 627 V HA 0.518 4.638 4.120 -0.000 0.000 0.239 627 V C 1.125 177.252 176.094 0.055 0.000 1.041 627 V CA 1.616 63.956 62.300 0.066 0.000 1.051 627 V CB -0.138 31.732 31.823 0.077 0.000 0.704 627 V HN 1.083 nan 8.190 nan 0.000 0.472 628 G N -1.323 107.509 108.800 0.053 0.000 2.356 628 G HA2 0.552 4.512 3.960 -0.000 0.000 0.281 628 G HA3 0.552 4.512 3.960 -0.000 0.000 0.281 628 G C -1.410 173.517 174.900 0.044 0.000 1.246 628 G CA -0.088 45.039 45.100 0.044 0.000 0.889 628 G HN 0.549 nan 8.290 nan 0.000 0.486 629 A N -0.794 122.047 122.820 0.036 0.000 2.310 629 A HA 0.862 5.182 4.320 -0.000 0.000 0.299 629 A C 0.690 178.296 177.584 0.036 0.000 1.147 629 A CA 0.663 52.719 52.037 0.032 0.000 0.818 629 A CB 0.809 19.820 19.000 0.018 0.000 1.096 629 A HN 2.000 nan 8.150 nan 0.000 0.495 630 G N -0.519 108.308 108.800 0.045 0.000 3.016 630 G HA2 0.450 4.410 3.960 -0.000 0.000 0.270 630 G HA3 0.450 4.410 3.960 -0.000 0.000 0.270 630 G C 0.527 175.431 174.900 0.006 0.000 1.352 630 G CA 0.241 45.376 45.100 0.057 0.000 1.060 630 G HN 0.799 nan 8.290 nan 0.000 0.538 631 E N -1.145 119.040 120.200 -0.024 0.000 2.051 631 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 631 E C 1.249 177.618 176.600 -0.385 0.000 0.991 631 E CA 1.393 57.639 56.400 -0.256 0.000 0.799 631 E CB -0.125 29.335 29.700 -0.400 0.000 0.748 631 E HN 0.390 nan 8.360 nan 0.000 0.449 632 F N -1.042 118.935 119.950 0.045 0.000 2.678 632 F HA 0.398 4.925 4.527 -0.000 0.000 0.305 632 F C 0.895 176.607 175.800 -0.148 0.000 1.090 632 F CA 0.338 58.309 58.000 -0.048 0.000 1.272 632 F CB 1.654 40.616 39.000 -0.063 0.000 1.060 632 F HN 0.173 nan 8.300 nan 0.000 0.576 633 G N -0.713 108.116 108.800 0.049 0.000 2.455 633 G HA2 0.125 4.085 3.960 -0.000 0.000 0.223 633 G HA3 0.125 4.085 3.960 -0.000 0.000 0.223 633 G C -1.353 173.567 174.900 0.032 0.000 1.226 633 G CA -0.909 44.191 45.100 0.001 0.000 0.948 633 G HN -0.214 nan 8.290 nan 0.000 0.478 634 E N -0.031 120.186 120.200 0.029 0.000 2.318 634 E HA 0.511 4.861 4.350 -0.000 0.000 0.265 634 E C 0.135 176.784 176.600 0.081 0.000 1.069 634 E CA -0.368 56.061 56.400 0.049 0.000 0.893 634 E CB 1.984 31.707 29.700 0.040 0.000 1.076 634 E HN 1.218 nan 8.360 nan 0.000 0.414 635 V N -1.258 118.705 119.914 0.082 0.000 2.540 635 V HA 0.772 4.892 4.120 -0.000 0.000 0.302 635 V C 0.033 176.179 176.094 0.086 0.000 1.035 635 V CA -0.845 61.514 62.300 0.098 0.000 0.873 635 V CB 0.866 32.748 31.823 0.099 0.000 0.992 635 V HN 0.934 nan 8.190 nan 0.000 0.428 636 C N 2.004 121.360 119.300 0.093 0.000 3.316 636 C HA 1.027 5.487 4.460 -0.000 0.000 0.360 636 C C -0.058 174.992 174.990 0.101 0.000 1.560 636 C CA 0.109 59.178 59.018 0.085 0.000 1.229 636 C CB 1.178 28.957 27.740 0.066 0.000 1.823 636 C HN 1.676 nan 8.230 nan 0.000 0.440 637 S N -0.233 115.520 115.700 0.088 0.000 2.627 637 S HA 1.027 5.497 4.470 -0.000 0.000 0.283 637 S C -0.348 174.260 174.600 0.013 0.000 1.127 637 S CA 0.227 58.477 58.200 0.084 0.000 0.863 637 S CB 1.431 64.717 63.200 0.143 0.000 1.121 637 S HN 2.714 nan 8.310 nan 0.000 0.479 638 G N 0.477 109.255 108.800 -0.036 0.000 2.450 638 G HA2 0.557 4.517 3.960 -0.000 0.000 0.273 638 G HA3 0.557 4.517 3.960 -0.000 0.000 0.273 638 G C -2.012 172.841 174.900 -0.078 0.000 1.221 638 G CA -0.865 44.205 45.100 -0.051 0.000 0.900 638 G HN 0.686 nan 8.290 nan 0.000 0.483 639 R N -0.697 119.775 120.500 -0.046 0.000 2.744 639 R HA 0.706 5.046 4.340 -0.000 0.000 0.279 639 R C -1.749 174.541 176.300 -0.017 0.000 0.977 639 R CA -0.741 55.333 56.100 -0.044 0.000 0.906 639 R CB 1.947 32.220 30.300 -0.046 0.000 1.197 639 R HN 0.576 nan 8.270 nan 0.000 0.463 640 L N 1.276 122.492 121.223 -0.011 0.000 2.362 640 L HA 0.474 4.814 4.340 -0.000 0.000 0.275 640 L C -0.606 176.262 176.870 -0.003 0.000 0.998 640 L CA -0.409 54.431 54.840 -0.000 0.000 0.820 640 L CB 1.604 43.669 42.059 0.009 0.000 1.270 640 L HN 0.490 nan 8.230 nan 0.000 0.415 641 K N 5.028 125.428 120.400 -0.001 0.000 2.262 641 K HA 0.517 4.837 4.320 -0.000 0.000 0.282 641 K C -0.850 175.750 176.600 0.000 0.000 1.066 641 K CA -0.422 55.864 56.287 -0.002 0.000 0.901 641 K CB 0.516 33.015 32.500 -0.002 0.000 1.089 641 K HN 0.704 nan 8.250 nan 0.000 0.476 642 L N 5.939 127.162 121.223 -0.000 0.000 2.466 642 L HA 0.224 4.564 4.340 -0.000 0.000 0.257 642 L C -1.447 175.422 176.870 -0.001 0.000 1.189 642 L CA -1.994 52.846 54.840 0.000 0.000 0.813 642 L CB 0.515 42.574 42.059 0.000 0.000 1.118 642 L HN 0.590 nan 8.230 nan 0.000 0.471 643 P HA -0.144 nan 4.420 nan 0.000 0.218 643 P C 1.285 178.583 177.300 -0.004 0.000 1.148 643 P CA 1.074 64.172 63.100 -0.003 0.000 0.822 643 P CB 0.126 31.823 31.700 -0.004 0.000 0.784 644 S N -1.628 114.070 115.700 -0.004 0.000 2.607 644 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 644 S C 0.858 175.455 174.600 -0.004 0.000 0.969 644 S CA 0.339 58.537 58.200 -0.004 0.000 0.927 644 S CB -0.735 62.462 63.200 -0.004 0.000 0.772 644 S HN -0.017 nan 8.310 nan 0.000 0.533 645 K N -1.276 119.122 120.400 -0.003 0.000 3.583 645 K HA -0.149 4.171 4.320 -0.000 0.000 0.287 645 K C 0.122 176.720 176.600 -0.004 0.000 1.269 645 K CA 1.530 57.815 56.287 -0.004 0.000 0.998 645 K CB -1.970 30.527 32.500 -0.004 0.000 1.284 645 K HN 0.597 nan 8.250 nan 0.000 0.472 646 K N 2.863 123.261 120.400 -0.004 0.000 2.485 646 K HA 0.077 4.397 4.320 -0.000 0.000 0.277 646 K C -0.404 176.194 176.600 -0.004 0.000 0.990 646 K CA 0.758 57.042 56.287 -0.004 0.000 0.994 646 K CB 0.421 32.920 32.500 -0.003 0.000 0.906 646 K HN 0.164 nan 8.250 nan 0.000 0.488 647 E N 3.774 123.970 120.200 -0.007 0.000 2.187 647 E HA 0.400 4.750 4.350 -0.000 0.000 0.268 647 E C -0.582 176.011 176.600 -0.012 0.000 0.896 647 E CA -0.756 55.638 56.400 -0.010 0.000 0.766 647 E CB 1.127 30.819 29.700 -0.013 0.000 1.142 647 E HN 0.622 nan 8.360 nan 0.000 0.408 648 I N -1.634 118.928 120.570 -0.012 0.000 2.892 648 I HA 0.568 4.738 4.170 -0.000 0.000 0.306 648 I C -0.261 175.838 176.117 -0.031 0.000 1.078 648 I CA -0.973 60.320 61.300 -0.011 0.000 1.032 648 I CB 2.202 40.207 38.000 0.008 0.000 1.229 648 I HN 0.177 nan 8.210 nan 0.000 0.435 649 S N 2.695 118.363 115.700 -0.053 0.000 2.580 649 S HA 0.620 5.090 4.470 -0.000 0.000 0.274 649 S C -0.139 174.456 174.600 -0.009 0.000 1.329 649 S CA -0.549 57.568 58.200 -0.138 0.000 1.036 649 S CB 1.348 64.319 63.200 -0.381 0.000 0.919 649 S HN 0.654 nan 8.310 nan 0.000 0.515 650 V N -0.750 119.161 119.914 -0.005 0.000 3.049 650 V HA 0.961 5.081 4.120 -0.000 0.000 0.309 650 V C -0.372 175.819 176.094 0.163 0.000 1.148 650 V CA -1.441 60.922 62.300 0.105 0.000 0.990 650 V CB 1.361 33.220 31.823 0.060 0.000 1.039 650 V HN 0.920 nan 8.190 nan 0.000 0.430 651 A N 3.240 126.179 122.820 0.197 0.000 2.310 651 A HA 0.912 5.232 4.320 -0.000 0.000 0.299 651 A C -0.494 177.159 177.584 0.116 0.000 1.147 651 A CA -0.525 51.617 52.037 0.175 0.000 0.818 651 A CB 0.267 19.355 19.000 0.148 0.000 1.096 651 A HN 0.935 nan 8.150 nan 0.000 0.495 652 I N 2.071 122.708 120.570 0.111 0.000 2.533 652 I HA 0.387 4.557 4.170 -0.000 0.000 0.290 652 I C -0.230 175.964 176.117 0.127 0.000 1.056 652 I CA -0.540 60.822 61.300 0.104 0.000 1.057 652 I CB 2.351 40.401 38.000 0.084 0.000 1.240 652 I HN 0.804 nan 8.210 nan 0.000 0.423 653 K N 3.114 123.616 120.400 0.169 0.000 2.371 653 K HA 0.796 5.115 4.320 -0.000 0.000 0.251 653 K C -0.934 175.849 176.600 0.306 0.000 0.934 653 K CA -0.661 55.767 56.287 0.236 0.000 0.798 653 K CB 2.247 34.928 32.500 0.302 0.000 1.204 653 K HN 0.583 nan 8.250 nan 0.000 0.427 654 T N -0.344 114.304 114.554 0.157 0.000 2.918 654 T HA 0.416 4.766 4.350 -0.000 0.000 0.286 654 T C -0.478 174.021 174.700 -0.335 0.000 1.026 654 T CA -1.052 61.047 62.100 -0.001 0.000 1.031 654 T CB 1.236 70.104 68.868 0.000 0.000 1.046 654 T HN 0.496 nan 8.240 nan 0.000 0.479 655 L N 2.914 123.792 121.223 -0.575 0.000 2.305 655 L HA 0.412 4.752 4.340 -0.000 0.000 0.281 655 L C 0.568 177.297 176.870 -0.235 0.000 1.085 655 L CA -0.527 53.874 54.840 -0.732 0.000 0.813 655 L CB 0.477 41.989 42.059 -0.913 0.000 1.157 655 L HN 0.879 nan 8.230 nan 0.000 0.436 656 K N 3.836 124.172 120.400 -0.106 0.000 2.518 656 K HA 0.159 4.479 4.320 -0.000 0.000 0.276 656 K C -0.550 176.124 176.600 0.123 0.000 0.974 656 K CA -0.645 55.654 56.287 0.021 0.000 0.986 656 K CB 0.080 32.606 32.500 0.042 0.000 0.901 656 K HN 0.398 nan 8.250 nan 0.000 0.497 657 V N 2.460 122.425 119.914 0.085 0.000 2.673 657 V HA 0.160 4.280 4.120 -0.000 0.000 0.303 657 V C 1.446 177.562 176.094 0.038 0.000 1.046 657 V CA 1.205 63.554 62.300 0.082 0.000 1.126 657 V CB 0.298 32.143 31.823 0.037 0.000 0.934 657 V HN 1.099 nan 8.190 nan 0.000 0.487 658 G N 3.637 112.402 108.800 -0.059 0.000 2.176 658 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.252 658 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.252 658 G C -0.105 174.722 174.900 -0.121 0.000 1.024 658 G CA 0.287 45.303 45.100 -0.141 0.000 0.755 658 G HN 1.320 nan 8.290 nan 0.000 0.507 659 Y N 0.621 120.917 120.300 -0.007 0.000 2.550 659 Y HA 0.510 5.060 4.550 0.000 0.000 0.343 659 Y C 1.044 176.954 175.900 0.016 0.000 1.245 659 Y CA -0.531 57.572 58.100 0.005 0.000 1.462 659 Y CB -0.012 38.437 38.460 -0.018 0.000 1.340 659 Y HN 0.498 nan 8.280 nan 0.000 0.604 660 T N -0.559 114.111 114.554 0.193 0.000 2.874 660 T HA 0.173 4.523 4.350 -0.000 0.000 0.281 660 T C 0.748 175.600 174.700 0.253 0.000 0.994 660 T CA -0.658 61.525 62.100 0.138 0.000 1.015 660 T CB 1.226 70.158 68.868 0.107 0.000 1.028 660 T HN 0.750 nan 8.240 nan 0.000 0.523 661 E N 0.536 120.837 120.200 0.169 0.000 2.153 661 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 661 E C 1.907 178.584 176.600 0.127 0.000 0.988 661 E CA 1.105 57.606 56.400 0.169 0.000 0.811 661 E CB -0.198 29.565 29.700 0.105 0.000 0.746 661 E HN 0.816 nan 8.360 nan 0.000 0.466 662 K N 0.913 121.382 120.400 0.115 0.000 2.025 662 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 662 K C 2.154 178.830 176.600 0.127 0.000 1.049 662 K CA 1.252 57.602 56.287 0.104 0.000 0.933 662 K CB 0.057 32.618 32.500 0.102 0.000 0.714 662 K HN 0.040 nan 8.250 nan 0.000 0.438 663 Q N 0.033 119.943 119.800 0.183 0.000 2.096 663 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 663 Q C 2.249 178.249 176.000 -0.000 0.000 0.982 663 Q CA 1.724 57.668 55.803 0.236 0.000 0.850 663 Q CB -0.124 28.808 28.738 0.323 0.000 0.901 663 Q HN 0.278 nan 8.270 nan 0.000 0.422 664 R N 0.708 121.211 120.500 0.005 0.000 2.073 664 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 664 R C 2.178 178.429 176.300 -0.082 0.000 1.134 664 R CA 1.265 57.286 56.100 -0.131 0.000 0.952 664 R CB 0.053 30.269 30.300 -0.140 0.000 0.850 664 R HN 0.133 nan 8.270 nan 0.000 0.433 665 R N 0.158 120.637 120.500 -0.034 0.000 2.073 665 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 665 R C 1.811 178.062 176.300 -0.082 0.000 1.134 665 R CA 1.753 57.829 56.100 -0.040 0.000 0.952 665 R CB -0.245 30.055 30.300 0.001 0.000 0.850 665 R HN 0.329 nan 8.270 nan 0.000 0.433 666 D N 0.039 120.385 120.400 -0.091 0.000 2.144 666 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 666 D C 1.557 177.629 176.300 -0.380 0.000 0.978 666 D CA 0.879 54.807 54.000 -0.120 0.000 0.833 666 D CB -0.280 40.568 40.800 0.080 0.000 0.961 666 D HN 0.069 nan 8.370 nan 0.000 0.470 667 F N 1.444 120.854 119.950 -0.899 0.000 2.051 667 F HA -0.110 4.417 4.527 -0.000 0.000 0.296 667 F C 2.093 177.645 175.800 -0.413 0.000 1.122 667 F CA 1.256 58.688 58.000 -0.946 0.000 1.201 667 F CB -0.410 38.062 39.000 -0.880 0.000 0.978 667 F HN -0.135 nan 8.300 nan 0.000 0.472 668 L N -0.140 120.891 121.223 -0.319 0.000 2.275 668 L HA -0.067 4.273 4.340 -0.000 0.000 0.215 668 L C 2.713 179.429 176.870 -0.257 0.000 1.119 668 L CA 0.880 55.525 54.840 -0.326 0.000 0.790 668 L CB -1.473 40.478 42.059 -0.181 0.000 0.919 668 L HN 0.371 nan 8.230 nan 0.000 0.443 669 G N 0.089 108.773 108.800 -0.194 0.000 2.475 669 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.220 669 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.220 669 G C 1.430 176.265 174.900 -0.107 0.000 1.125 669 G CA 0.993 46.024 45.100 -0.114 0.000 0.755 669 G HN 0.487 nan 8.290 nan 0.000 0.565 670 E N 0.497 120.604 120.200 -0.155 0.000 2.085 670 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 670 E C 2.707 179.224 176.600 -0.139 0.000 0.994 670 E CA 1.228 57.567 56.400 -0.102 0.000 0.801 670 E CB -0.323 29.300 29.700 -0.128 0.000 0.743 670 E HN 0.345 nan 8.360 nan 0.000 0.453 671 A N 0.289 122.980 122.820 -0.216 0.000 1.930 671 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 671 A C 2.346 179.831 177.584 -0.165 0.000 1.175 671 A CA 1.638 53.558 52.037 -0.194 0.000 0.627 671 A CB -0.495 18.373 19.000 -0.220 0.000 0.815 671 A HN 0.300 nan 8.150 nan 0.000 0.443 672 S N -0.263 115.355 115.700 -0.136 0.000 2.419 672 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 672 S C 1.701 176.182 174.600 -0.198 0.000 1.016 672 S CA 1.433 59.586 58.200 -0.077 0.000 0.974 672 S CB -0.399 62.779 63.200 -0.036 0.000 0.786 672 S HN 0.567 nan 8.310 nan 0.000 0.492 673 I N 0.743 121.186 120.570 -0.212 0.000 2.270 673 I HA -0.047 4.123 4.170 -0.000 0.000 0.239 673 I C 2.464 178.167 176.117 -0.690 0.000 1.080 673 I CA 0.828 61.935 61.300 -0.321 0.000 1.383 673 I CB -0.292 37.658 38.000 -0.084 0.000 1.097 673 I HN 0.249 nan 8.210 nan 0.000 0.420 674 M N 0.977 120.257 119.600 -0.532 0.000 2.149 674 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 674 M C 2.056 178.068 176.300 -0.480 0.000 1.064 674 M CA 2.217 57.160 55.300 -0.596 0.000 1.102 674 M CB -0.446 31.977 32.600 -0.294 0.000 1.369 674 M HN 0.314 nan 8.290 nan 0.000 0.408 675 G N -0.475 108.104 108.800 -0.369 0.000 2.498 675 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 675 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 675 G C 1.201 175.897 174.900 -0.339 0.000 1.119 675 G CA 0.335 45.296 45.100 -0.231 0.000 0.766 675 G HN 0.611 nan 8.290 nan 0.000 0.552 676 Q N -0.881 118.436 119.800 -0.806 0.000 2.435 676 Q HA 0.111 4.451 4.340 -0.000 0.000 0.207 676 Q C -0.348 175.247 176.000 -0.676 0.000 0.956 676 Q CA 0.173 55.379 55.803 -0.995 0.000 0.917 676 Q CB 0.206 28.062 28.738 -1.469 0.000 0.997 676 Q HN 0.468 nan 8.270 nan 0.000 0.497 677 F N 0.277 120.110 119.950 -0.195 0.000 2.480 677 F HA 0.355 4.882 4.527 -0.000 0.000 0.329 677 F C -0.032 175.782 175.800 0.025 0.000 1.091 677 F CA -1.929 56.056 58.000 -0.026 0.000 0.972 677 F CB 1.278 40.179 39.000 -0.166 0.000 1.150 677 F HN -0.259 nan 8.300 nan 0.000 0.467 678 D N 1.858 122.441 120.400 0.305 0.000 2.336 678 D HA 0.175 4.815 4.640 -0.000 0.000 0.248 678 D C -1.570 174.729 176.300 -0.001 0.000 1.326 678 D CA -0.046 54.017 54.000 0.105 0.000 0.973 678 D CB 0.320 41.153 40.800 0.054 0.000 1.255 678 D HN 0.623 nan 8.370 nan 0.000 0.558 679 H N 3.538 122.547 119.070 -0.102 0.000 3.085 679 H HA 0.258 4.815 4.556 0.000 0.000 0.356 679 H C -2.285 172.985 175.328 -0.096 0.000 1.178 679 H CA -1.255 54.672 56.048 -0.201 0.000 1.214 679 H CB 2.679 32.281 29.762 -0.267 0.000 1.881 679 H HN 0.057 nan 8.280 nan 0.000 0.538 680 P HA -0.064 nan 4.420 nan 0.000 0.225 680 P C 0.343 177.654 177.300 0.019 0.000 1.148 680 P CA 0.927 63.928 63.100 -0.164 0.000 0.779 680 P CB 0.528 32.076 31.700 -0.252 0.000 0.780 681 N N -0.362 118.498 118.700 0.266 0.000 2.275 681 N HA 0.222 4.962 4.740 -0.000 0.000 0.236 681 N C 0.136 175.742 175.510 0.160 0.000 1.154 681 N CA 0.011 53.181 53.050 0.200 0.000 0.866 681 N CB 1.011 39.611 38.487 0.188 0.000 1.093 681 N HN 0.265 nan 8.380 nan 0.000 0.515 682 I N 1.353 122.036 120.570 0.189 0.000 2.465 682 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 682 I C 0.158 176.365 176.117 0.151 0.000 1.014 682 I CA -0.851 60.548 61.300 0.166 0.000 1.093 682 I CB 2.244 40.328 38.000 0.140 0.000 1.267 682 I HN -0.235 nan 8.210 nan 0.000 0.431 683 I N 5.222 125.901 120.570 0.182 0.000 2.821 683 I HA -0.060 4.110 4.170 -0.000 0.000 0.294 683 I C 0.875 177.050 176.117 0.098 0.000 1.210 683 I CA 0.665 62.044 61.300 0.132 0.000 1.430 683 I CB -0.222 37.872 38.000 0.158 0.000 1.356 683 I HN 0.658 nan 8.210 nan 0.000 0.563 684 R N 5.888 126.424 120.500 0.061 0.000 2.340 684 R HA 0.273 4.613 4.340 -0.000 0.000 0.300 684 R C -0.713 175.601 176.300 0.024 0.000 1.069 684 R CA -0.745 55.377 56.100 0.036 0.000 0.984 684 R CB 0.724 31.041 30.300 0.028 0.000 1.003 684 R HN 0.441 nan 8.270 nan 0.000 0.459 685 L N 4.694 125.916 121.223 -0.002 0.000 2.278 685 L HA 0.166 4.506 4.340 -0.000 0.000 0.287 685 L C 0.680 177.548 176.870 -0.003 0.000 1.072 685 L CA 0.389 55.220 54.840 -0.015 0.000 0.819 685 L CB 1.264 43.291 42.059 -0.053 0.000 1.176 685 L HN 0.753 nan 8.230 nan 0.000 0.435 686 E N 3.686 123.890 120.200 0.007 0.000 2.158 686 E HA 0.254 4.604 4.350 -0.000 0.000 0.191 686 E C 0.749 177.353 176.600 0.008 0.000 0.982 686 E CA 0.822 57.229 56.400 0.011 0.000 0.823 686 E CB 0.270 29.982 29.700 0.021 0.000 0.766 686 E HN 0.868 nan 8.360 nan 0.000 0.468 687 G N -0.363 108.438 108.800 0.001 0.000 2.343 687 G HA2 0.273 4.233 3.960 -0.000 0.000 0.289 687 G HA3 0.273 4.233 3.960 -0.000 0.000 0.289 687 G C -1.261 173.636 174.900 -0.006 0.000 1.295 687 G CA -0.335 44.767 45.100 0.003 0.000 0.869 687 G HN 0.186 nan 8.290 nan 0.000 0.522 688 V N -2.805 117.112 119.914 0.005 0.000 3.040 688 V HA 0.925 5.045 4.120 -0.000 0.000 0.312 688 V C -0.541 175.580 176.094 0.046 0.000 1.115 688 V CA -1.135 61.166 62.300 0.002 0.000 0.998 688 V CB 1.741 33.530 31.823 -0.057 0.000 1.042 688 V HN 1.176 nan 8.190 nan 0.000 0.433 689 V N 2.650 122.596 119.914 0.053 0.000 2.378 689 V HA 0.567 4.687 4.120 -0.000 0.000 0.288 689 V C 0.939 177.072 176.094 0.065 0.000 1.016 689 V CA 0.561 62.900 62.300 0.064 0.000 0.840 689 V CB 1.068 32.924 31.823 0.056 0.000 0.994 689 V HN 1.219 nan 8.190 nan 0.000 0.431 690 T N 0.179 114.783 114.554 0.084 0.000 2.966 690 T HA 0.161 4.511 4.350 -0.000 0.000 0.254 690 T C 1.077 175.823 174.700 0.078 0.000 0.961 690 T CA -0.211 61.935 62.100 0.076 0.000 0.915 690 T CB 0.101 69.029 68.868 0.100 0.000 1.186 690 T HN 0.443 nan 8.240 nan 0.000 0.505 691 K N 2.173 122.617 120.400 0.073 0.000 2.444 691 K HA 0.239 4.559 4.320 -0.000 0.000 0.193 691 K C 0.440 177.066 176.600 0.044 0.000 1.024 691 K CA 0.229 56.547 56.287 0.052 0.000 1.077 691 K CB 0.264 32.781 32.500 0.030 0.000 0.833 691 K HN 0.560 nan 8.250 nan 0.000 0.517 692 S N 0.007 115.735 115.700 0.048 0.000 2.618 692 S HA 0.506 4.975 4.470 -0.000 0.000 0.277 692 S C -1.108 173.524 174.600 0.053 0.000 1.138 692 S CA -1.153 57.075 58.200 0.046 0.000 0.844 692 S CB 2.196 65.417 63.200 0.036 0.000 1.127 692 S HN -0.066 nan 8.310 nan 0.000 0.474 693 K N 1.147 121.581 120.400 0.058 0.000 2.316 693 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 693 K C -2.646 173.987 176.600 0.054 0.000 0.934 693 K CA -1.870 54.458 56.287 0.069 0.000 0.802 693 K CB 1.146 33.713 32.500 0.111 0.000 1.171 693 K HN 0.580 nan 8.250 nan 0.000 0.426 694 P HA 0.085 nan 4.420 nan 0.000 0.271 694 P C -0.350 176.960 177.300 0.018 0.000 1.218 694 P CA -0.488 62.633 63.100 0.035 0.000 0.780 694 P CB 0.559 32.269 31.700 0.018 0.000 0.901 695 V N 3.483 123.379 119.914 -0.030 0.000 2.740 695 V HA 0.091 4.211 4.120 -0.000 0.000 0.303 695 V C 0.823 176.969 176.094 0.087 0.000 1.054 695 V CA 0.529 62.826 62.300 -0.006 0.000 1.106 695 V CB -0.158 31.601 31.823 -0.106 0.000 0.957 695 V HN 0.550 nan 8.190 nan 0.000 0.486 696 M N 5.165 124.862 119.600 0.161 0.000 2.518 696 M HA 0.604 5.084 4.480 -0.000 0.000 0.300 696 M C -1.161 175.239 176.300 0.167 0.000 1.175 696 M CA -0.426 54.998 55.300 0.206 0.000 0.890 696 M CB 2.656 35.324 32.600 0.113 0.000 1.710 696 M HN 0.376 nan 8.290 nan 0.000 0.453 697 I N 2.129 122.786 120.570 0.145 0.000 2.406 697 I HA 0.505 4.675 4.170 -0.000 0.000 0.290 697 I C -0.986 175.148 176.117 0.028 0.000 0.999 697 I CA -0.981 60.303 61.300 -0.028 0.000 1.124 697 I CB 1.995 39.843 38.000 -0.253 0.000 1.289 697 I HN 0.301 nan 8.210 nan 0.000 0.441 698 V N 5.001 124.924 119.914 0.015 0.000 2.409 698 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 698 V C 0.159 176.270 176.094 0.029 0.000 1.020 698 V CA -0.374 61.948 62.300 0.036 0.000 0.848 698 V CB 1.624 33.469 31.823 0.036 0.000 0.990 698 V HN 0.905 nan 8.190 nan 0.000 0.430 699 T N 0.355 114.938 114.554 0.049 0.000 2.864 699 T HA 0.584 4.934 4.350 -0.000 0.000 0.289 699 T C -0.296 174.448 174.700 0.073 0.000 1.082 699 T CA -0.824 61.306 62.100 0.050 0.000 1.009 699 T CB 1.735 70.633 68.868 0.050 0.000 1.234 699 T HN 0.610 nan 8.240 nan 0.000 0.526 700 E N 0.390 120.629 120.200 0.066 0.000 2.558 700 E HA 0.015 4.365 4.350 -0.000 0.000 0.255 700 E C -1.105 175.557 176.600 0.103 0.000 0.968 700 E CA -0.255 56.191 56.400 0.077 0.000 0.939 700 E CB 0.146 29.874 29.700 0.048 0.000 0.921 700 E HN 0.575 nan 8.360 nan 0.000 0.477 701 Y N 5.536 125.842 120.300 0.010 0.000 2.359 701 Y HA 0.146 4.695 4.550 -0.000 0.000 0.330 701 Y C -0.491 175.408 175.900 -0.003 0.000 1.143 701 Y CA -0.225 57.880 58.100 0.008 0.000 1.318 701 Y CB 0.597 39.062 38.460 0.008 0.000 1.234 701 Y HN 0.422 nan 8.280 nan 0.000 0.522 702 M N 6.536 125.714 119.600 -0.705 0.000 2.022 702 M HA 0.136 4.616 4.480 -0.000 0.000 0.298 702 M C 0.781 176.632 176.300 -0.748 0.000 0.909 702 M CA -0.347 54.634 55.300 -0.533 0.000 0.914 702 M CB 1.201 33.634 32.600 -0.278 0.000 1.486 702 M HN 0.883 nan 8.290 nan 0.000 0.415 703 E N 2.678 122.473 120.200 -0.675 0.000 2.118 703 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 703 E C 0.578 177.045 176.600 -0.223 0.000 0.992 703 E CA 1.715 57.861 56.400 -0.423 0.000 0.804 703 E CB 0.345 30.011 29.700 -0.057 0.000 0.741 703 E HN 0.725 nan 8.360 nan 0.000 0.458 704 N N -0.449 118.092 118.700 -0.265 0.000 2.270 704 N HA 0.155 4.895 4.740 -0.000 0.000 0.198 704 N C 0.317 175.717 175.510 -0.184 0.000 1.117 704 N CA 0.011 52.907 53.050 -0.255 0.000 0.845 704 N CB 1.086 39.166 38.487 -0.680 0.000 0.980 704 N HN 0.275 nan 8.380 nan 0.000 0.486 705 G N 0.944 109.643 108.800 -0.169 0.000 2.562 705 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.250 705 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.250 705 G C -0.151 174.714 174.900 -0.057 0.000 1.269 705 G CA -0.147 44.906 45.100 -0.079 0.000 0.919 705 G HN 0.388 nan 8.290 nan 0.000 0.574 706 S N -0.272 115.432 115.700 0.008 0.000 2.564 706 S HA 0.449 4.919 4.470 -0.000 0.000 0.278 706 S C 1.371 176.016 174.600 0.075 0.000 1.333 706 S CA 0.270 58.482 58.200 0.019 0.000 1.048 706 S CB 1.751 64.967 63.200 0.027 0.000 0.900 706 S HN 1.741 nan 8.310 nan 0.000 0.505 707 L N 2.170 123.425 121.223 0.052 0.000 2.056 707 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 707 L C 2.244 179.221 176.870 0.178 0.000 1.078 707 L CA 2.315 57.220 54.840 0.110 0.000 0.749 707 L CB -1.045 41.037 42.059 0.039 0.000 0.901 707 L HN 0.968 nan 8.230 nan 0.000 0.433 708 D N -1.129 119.349 120.400 0.129 0.000 2.097 708 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 708 D C 1.928 178.325 176.300 0.161 0.000 0.989 708 D CA 1.797 55.884 54.000 0.145 0.000 0.827 708 D CB -0.727 40.157 40.800 0.140 0.000 0.966 708 D HN 0.527 nan 8.370 nan 0.000 0.456 709 S N -0.176 115.617 115.700 0.155 0.000 2.383 709 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 709 S C 2.078 176.793 174.600 0.192 0.000 1.026 709 S CA 0.561 58.848 58.200 0.145 0.000 0.981 709 S CB -1.147 62.125 63.200 0.121 0.000 0.818 709 S HN 0.282 nan 8.310 nan 0.000 0.472 710 F N 2.662 122.680 119.950 0.113 0.000 2.102 710 F HA 0.065 4.592 4.527 -0.000 0.000 0.298 710 F C 1.948 177.927 175.800 0.298 0.000 1.105 710 F CA 1.260 59.377 58.000 0.195 0.000 1.239 710 F CB -0.460 38.644 39.000 0.174 0.000 0.991 710 F HN 0.135 nan 8.300 nan 0.000 0.474 711 L N -0.156 121.226 121.223 0.265 0.000 2.141 711 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 711 L C 2.602 179.592 176.870 0.200 0.000 1.094 711 L CA 1.147 56.143 54.840 0.259 0.000 0.763 711 L CB -0.631 41.565 42.059 0.228 0.000 0.908 711 L HN 0.060 nan 8.230 nan 0.000 0.437 712 R N -0.015 120.554 120.500 0.115 0.000 2.152 712 R HA -0.109 4.231 4.340 -0.000 0.000 0.232 712 R C 2.000 178.255 176.300 -0.075 0.000 1.117 712 R CA 0.757 56.888 56.100 0.051 0.000 0.981 712 R CB -0.071 30.263 30.300 0.058 0.000 0.870 712 R HN 0.240 nan 8.270 nan 0.000 0.451 713 K N -0.180 120.103 120.400 -0.194 0.000 2.432 713 K HA -0.030 4.290 4.320 -0.000 0.000 0.196 713 K C 0.400 176.561 176.600 -0.732 0.000 1.038 713 K CA 0.837 56.850 56.287 -0.458 0.000 0.986 713 K CB 0.274 32.425 32.500 -0.582 0.000 0.782 713 K HN 0.354 nan 8.250 nan 0.000 0.485 714 H N 0.168 119.116 119.070 -0.203 0.000 2.651 714 H HA 0.100 4.656 4.556 0.000 0.000 0.241 714 H C -0.781 174.337 175.328 -0.350 0.000 1.225 714 H CA -1.005 54.849 56.048 -0.323 0.000 0.942 714 H CB 0.000 29.458 29.762 -0.507 0.000 1.996 714 H HN 0.075 nan 8.280 nan 0.000 0.600 715 D N 1.129 121.357 120.400 -0.286 0.000 2.520 715 D HA 0.119 4.759 4.640 -0.000 0.000 0.243 715 D C 1.072 176.865 176.300 -0.844 0.000 1.160 715 D CA 1.127 54.773 54.000 -0.590 0.000 0.877 715 D CB 0.453 41.062 40.800 -0.317 0.000 1.150 715 D HN 0.513 nan 8.370 nan 0.000 0.494 716 A N 3.691 125.511 122.820 -1.667 0.000 2.847 716 A HA -0.300 4.020 4.320 -0.000 0.000 0.263 716 A C 1.282 178.599 177.584 -0.446 0.000 1.391 716 A CA 1.663 53.167 52.037 -0.888 0.000 0.866 716 A CB -2.140 16.595 19.000 -0.441 0.000 1.057 716 A HN 0.734 nan 8.150 nan 0.000 0.673 717 Q N -1.945 117.573 119.800 -0.469 0.000 2.282 717 Q HA 0.372 4.712 4.340 -0.000 0.000 0.206 717 Q C -0.249 175.503 176.000 -0.413 0.000 0.878 717 Q CA 0.128 55.682 55.803 -0.415 0.000 0.944 717 Q CB 0.414 28.830 28.738 -0.537 0.000 1.100 717 Q HN 0.731 nan 8.270 nan 0.000 0.509 718 F N 0.685 120.753 119.950 0.197 0.000 2.483 718 F HA 0.267 4.794 4.527 -0.000 0.000 0.329 718 F C 1.023 176.899 175.800 0.128 0.000 1.064 718 F CA -1.294 56.798 58.000 0.152 0.000 0.986 718 F CB 0.935 40.031 39.000 0.160 0.000 1.218 718 F HN -0.209 nan 8.300 nan 0.000 0.484 719 T N -1.604 113.124 114.554 0.290 0.000 2.868 719 T HA 0.323 4.673 4.350 -0.000 0.000 0.292 719 T C 1.252 176.038 174.700 0.144 0.000 1.028 719 T CA -0.283 61.916 62.100 0.166 0.000 1.059 719 T CB 1.104 70.038 68.868 0.111 0.000 0.991 719 T HN 0.566 nan 8.240 nan 0.000 0.531 720 V N 0.434 120.405 119.914 0.096 0.000 2.407 720 V HA -0.067 4.053 4.120 -0.000 0.000 0.248 720 V C 2.330 178.447 176.094 0.038 0.000 1.055 720 V CA 1.491 63.828 62.300 0.062 0.000 1.049 720 V CB -1.356 30.494 31.823 0.045 0.000 0.662 720 V HN 0.825 nan 8.190 nan 0.000 0.455 721 I N 0.812 121.406 120.570 0.040 0.000 2.315 721 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 721 I C 2.592 178.716 176.117 0.011 0.000 1.117 721 I CA 1.660 62.974 61.300 0.023 0.000 1.404 721 I CB -0.495 37.519 38.000 0.024 0.000 1.071 721 I HN 0.369 nan 8.210 nan 0.000 0.419 722 Q N -0.115 119.699 119.800 0.024 0.000 2.050 722 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 722 Q C 2.310 178.265 176.000 -0.075 0.000 0.980 722 Q CA 1.934 57.724 55.803 -0.022 0.000 0.840 722 Q CB -0.286 28.456 28.738 0.008 0.000 0.898 722 Q HN 0.512 nan 8.270 nan 0.000 0.424 723 L N -0.193 121.002 121.223 -0.046 0.000 2.046 723 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 723 L C 2.353 179.186 176.870 -0.062 0.000 1.077 723 L CA 0.726 55.513 54.840 -0.089 0.000 0.747 723 L CB -0.487 41.518 42.059 -0.090 0.000 0.896 723 L HN 0.100 nan 8.230 nan 0.000 0.432 724 V N 0.302 120.200 119.914 -0.028 0.000 2.407 724 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 724 V C 2.636 178.727 176.094 -0.006 0.000 1.055 724 V CA 1.937 64.232 62.300 -0.008 0.000 1.049 724 V CB -1.211 30.615 31.823 0.004 0.000 0.662 724 V HN 0.573 nan 8.190 nan 0.000 0.455 725 G N -0.584 108.204 108.800 -0.021 0.000 2.418 725 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 725 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 725 G C 1.614 176.495 174.900 -0.031 0.000 1.158 725 G CA 1.141 46.227 45.100 -0.024 0.000 0.771 725 G HN 0.433 nan 8.290 nan 0.000 0.545 726 M N -0.155 119.410 119.600 -0.059 0.000 2.080 726 M HA 0.029 4.509 4.480 -0.000 0.000 0.260 726 M C 2.585 178.879 176.300 -0.010 0.000 1.068 726 M CA 1.186 56.448 55.300 -0.063 0.000 1.109 726 M CB -0.443 32.093 32.600 -0.105 0.000 1.342 726 M HN 0.137 nan 8.290 nan 0.000 0.405 727 L N -0.716 120.513 121.223 0.009 0.000 2.083 727 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 727 L C 2.819 179.789 176.870 0.167 0.000 1.083 727 L CA 0.959 55.855 54.840 0.092 0.000 0.752 727 L CB -0.673 41.431 42.059 0.075 0.000 0.899 727 L HN 0.301 nan 8.230 nan 0.000 0.433 728 R N 0.610 121.162 120.500 0.087 0.000 2.075 728 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 728 R C 2.132 178.464 176.300 0.054 0.000 1.126 728 R CA 1.588 57.727 56.100 0.066 0.000 0.963 728 R CB -0.734 29.586 30.300 0.033 0.000 0.858 728 R HN 0.389 nan 8.270 nan 0.000 0.435 729 G N 1.278 110.102 108.800 0.040 0.000 2.446 729 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 729 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 729 G C 1.704 176.631 174.900 0.045 0.000 1.168 729 G CA 0.913 46.034 45.100 0.036 0.000 0.771 729 G HN 0.324 nan 8.290 nan 0.000 0.551 730 I N 1.487 122.099 120.570 0.070 0.000 2.163 730 I HA -0.194 3.976 4.170 -0.000 0.000 0.243 730 I C 3.300 179.448 176.117 0.051 0.000 1.085 730 I CA 1.075 62.429 61.300 0.089 0.000 1.347 730 I CB -0.258 37.849 38.000 0.178 0.000 1.044 730 I HN 0.240 nan 8.210 nan 0.000 0.408 731 A N -0.326 122.543 122.820 0.081 0.000 1.933 731 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 731 A C 2.495 179.979 177.584 -0.168 0.000 1.175 731 A CA 2.262 54.201 52.037 -0.164 0.000 0.628 731 A CB -0.801 18.085 19.000 -0.189 0.000 0.814 731 A HN 0.405 nan 8.150 nan 0.000 0.444 732 S N -0.692 114.972 115.700 -0.061 0.000 2.368 732 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 732 S C 2.060 176.551 174.600 -0.180 0.000 1.029 732 S CA 1.674 59.862 58.200 -0.021 0.000 0.988 732 S CB -0.687 62.581 63.200 0.114 0.000 0.838 732 S HN 0.693 nan 8.310 nan 0.000 0.462 733 G N 1.569 110.253 108.800 -0.193 0.000 2.440 733 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 733 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 733 G C 1.455 176.097 174.900 -0.430 0.000 1.154 733 G CA 1.042 45.914 45.100 -0.380 0.000 0.767 733 G HN 0.424 nan 8.290 nan 0.000 0.552 734 M N 0.458 119.759 119.600 -0.499 0.000 2.229 734 M HA 0.067 4.547 4.480 -0.000 0.000 0.264 734 M C 2.312 178.121 176.300 -0.818 0.000 1.063 734 M CA 0.783 55.573 55.300 -0.849 0.000 1.114 734 M CB -0.781 30.889 32.600 -1.551 0.000 1.387 734 M HN 0.163 nan 8.290 nan 0.000 0.420 735 K N -0.236 119.855 120.400 -0.514 0.000 2.057 735 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 735 K C 2.058 178.591 176.600 -0.112 0.000 1.049 735 K CA 1.463 57.653 56.287 -0.162 0.000 0.931 735 K CB -0.476 32.009 32.500 -0.025 0.000 0.714 735 K HN 0.294 nan 8.250 nan 0.000 0.440 736 Y N 1.622 121.713 120.300 -0.347 0.000 2.163 736 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 736 Y C 2.121 177.853 175.900 -0.281 0.000 1.136 736 Y CA 1.276 59.193 58.100 -0.305 0.000 1.147 736 Y CB -0.419 37.734 38.460 -0.511 0.000 0.987 736 Y HN -0.038 nan 8.280 nan 0.000 0.509 737 L N -0.416 120.536 121.223 -0.452 0.000 2.012 737 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 737 L C 2.660 179.379 176.870 -0.251 0.000 1.073 737 L CA 1.898 56.439 54.840 -0.498 0.000 0.748 737 L CB -0.986 40.865 42.059 -0.346 0.000 0.891 737 L HN 0.335 nan 8.230 nan 0.000 0.431 738 S N -1.284 114.317 115.700 -0.165 0.000 2.383 738 S HA -0.179 4.291 4.470 -0.000 0.000 0.227 738 S C 1.556 176.142 174.600 -0.023 0.000 1.026 738 S CA 1.154 59.344 58.200 -0.016 0.000 0.981 738 S CB -0.415 62.869 63.200 0.140 0.000 0.818 738 S HN 0.329 nan 8.310 nan 0.000 0.472 739 D N 1.421 121.778 120.400 -0.071 0.000 2.182 739 D HA 0.008 4.648 4.640 -0.000 0.000 0.201 739 D C 1.693 177.941 176.300 -0.087 0.000 0.986 739 D CA 1.004 54.973 54.000 -0.052 0.000 0.847 739 D CB -0.226 40.558 40.800 -0.027 0.000 0.942 739 D HN 0.345 nan 8.370 nan 0.000 0.467 740 M N -1.093 118.394 119.600 -0.188 0.000 2.595 740 M HA 0.146 4.626 4.480 -0.000 0.000 0.248 740 M C 1.273 177.626 176.300 0.087 0.000 1.119 740 M CA 0.622 55.874 55.300 -0.080 0.000 1.079 740 M CB -0.162 32.367 32.600 -0.119 0.000 1.472 740 M HN 0.131 nan 8.290 nan 0.000 0.501 741 G N 0.800 109.638 108.800 0.063 0.000 2.143 741 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 741 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 741 G C -0.208 174.774 174.900 0.138 0.000 0.991 741 G CA 0.008 45.173 45.100 0.109 0.000 0.689 741 G HN 0.546 nan 8.290 nan 0.000 0.522 742 Y N 0.846 121.100 120.300 -0.077 0.000 2.350 742 Y HA 0.539 5.089 4.550 0.000 0.000 0.340 742 Y C 0.243 176.061 175.900 -0.138 0.000 1.006 742 Y CA -0.860 57.091 58.100 -0.249 0.000 1.166 742 Y CB 1.367 39.580 38.460 -0.411 0.000 1.168 742 Y HN 0.136 nan 8.280 nan 0.000 0.502 743 V N 7.249 126.809 119.914 -0.591 0.000 2.364 743 V HA 0.050 4.170 4.120 -0.000 0.000 0.272 743 V C 1.104 176.788 176.094 -0.683 0.000 1.036 743 V CA -0.394 61.674 62.300 -0.387 0.000 0.880 743 V CB 0.862 32.584 31.823 -0.169 0.000 0.991 743 V HN 0.912 nan 8.190 nan 0.000 0.460 744 H N 5.589 124.421 119.070 -0.396 0.000 2.333 744 H HA -0.019 4.537 4.556 -0.000 0.000 0.302 744 H C 1.595 176.787 175.328 -0.226 0.000 1.075 744 H CA 2.027 57.919 56.048 -0.260 0.000 1.348 744 H CB 0.386 30.119 29.762 -0.048 0.000 1.393 744 H HN 0.742 nan 8.280 nan 0.000 0.509 745 R N -0.978 119.568 120.500 0.077 0.000 3.749 745 R HA -0.186 4.154 4.340 -0.000 0.000 0.476 745 R C -0.231 176.157 176.300 0.146 0.000 0.814 745 R CA 1.406 57.525 56.100 0.032 0.000 1.494 745 R CB -1.548 28.517 30.300 -0.391 0.000 2.164 745 R HN 0.317 nan 8.270 nan 0.000 0.473 746 D N 0.459 121.048 120.400 0.315 0.000 2.895 746 D HA 0.166 4.806 4.640 -0.000 0.000 0.350 746 D C -1.009 175.308 176.300 0.028 0.000 1.389 746 D CA -0.432 53.665 54.000 0.163 0.000 0.812 746 D CB 0.376 41.208 40.800 0.053 0.000 1.164 746 D HN 0.043 nan 8.370 nan 0.000 0.455 747 L N 1.629 122.820 121.223 -0.053 0.000 2.433 747 L HA 0.617 4.957 4.340 -0.000 0.000 0.275 747 L C -0.600 176.191 176.870 -0.132 0.000 1.128 747 L CA 0.150 54.834 54.840 -0.260 0.000 0.875 747 L CB 0.223 42.211 42.059 -0.118 0.000 1.171 747 L HN 0.167 nan 8.230 nan 0.000 0.463 748 A N 4.009 126.672 122.820 -0.260 0.000 2.605 748 A HA 0.695 5.015 4.320 -0.000 0.000 0.294 748 A C 0.479 177.962 177.584 -0.169 0.000 1.062 748 A CA -0.163 51.648 52.037 -0.378 0.000 0.682 748 A CB 0.621 18.906 19.000 -1.190 0.000 1.278 748 A HN 1.029 nan 8.150 nan 0.000 0.410 749 A N 1.036 123.866 122.820 0.015 0.000 1.978 749 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 749 A C 1.932 179.502 177.584 -0.023 0.000 1.170 749 A CA 1.942 53.995 52.037 0.027 0.000 0.636 749 A CB -0.592 18.476 19.000 0.113 0.000 0.810 749 A HN 1.092 nan 8.150 nan 0.000 0.448 750 R N -0.791 119.667 120.500 -0.071 0.000 2.241 750 R HA -0.036 4.304 4.340 -0.000 0.000 0.224 750 R C 0.303 176.543 176.300 -0.100 0.000 1.101 750 R CA 1.534 57.588 56.100 -0.076 0.000 0.995 750 R CB -0.425 29.807 30.300 -0.112 0.000 0.870 750 R HN 0.332 nan 8.270 nan 0.000 0.463 751 N N 0.429 119.041 118.700 -0.146 0.000 2.235 751 N HA 0.173 4.913 4.740 -0.000 0.000 0.209 751 N C -0.703 174.730 175.510 -0.128 0.000 1.122 751 N CA 0.090 53.059 53.050 -0.136 0.000 0.845 751 N CB 0.660 39.048 38.487 -0.165 0.000 1.004 751 N HN 0.128 nan 8.380 nan 0.000 0.499 752 I N 1.538 122.050 120.570 -0.097 0.000 2.377 752 I HA 0.364 4.534 4.170 -0.000 0.000 0.293 752 I C 0.251 176.331 176.117 -0.061 0.000 0.987 752 I CA -0.594 60.660 61.300 -0.078 0.000 1.185 752 I CB 1.572 39.533 38.000 -0.065 0.000 1.341 752 I HN -0.224 nan 8.210 nan 0.000 0.455 753 L N 6.319 127.503 121.223 -0.065 0.000 2.334 753 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 753 L C -0.368 176.428 176.870 -0.124 0.000 1.020 753 L CA -0.759 54.029 54.840 -0.087 0.000 0.812 753 L CB 2.659 44.671 42.059 -0.078 0.000 1.264 753 L HN 0.466 nan 8.230 nan 0.000 0.439 754 I N 2.055 122.509 120.570 -0.194 0.000 2.533 754 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 754 I C -0.808 175.122 176.117 -0.313 0.000 1.056 754 I CA -0.501 60.637 61.300 -0.270 0.000 1.057 754 I CB 1.715 39.489 38.000 -0.377 0.000 1.240 754 I HN 0.762 nan 8.210 nan 0.000 0.423 755 N N 4.019 122.571 118.700 -0.247 0.000 2.476 755 N HA 0.203 4.943 4.740 -0.000 0.000 0.287 755 N C 0.817 176.208 175.510 -0.199 0.000 1.262 755 N CA 0.063 52.987 53.050 -0.211 0.000 0.980 755 N CB 0.632 39.040 38.487 -0.131 0.000 1.163 755 N HN 0.560 nan 8.380 nan 0.000 0.592 756 S N -1.034 114.598 115.700 -0.114 0.000 2.442 756 S HA -0.131 4.339 4.470 -0.000 0.000 0.236 756 S C 0.573 175.140 174.600 -0.056 0.000 1.007 756 S CA 1.005 59.168 58.200 -0.061 0.000 0.965 756 S CB -0.924 62.281 63.200 0.009 0.000 0.773 756 S HN 0.698 nan 8.310 nan 0.000 0.504 757 N N 1.240 119.899 118.700 -0.067 0.000 2.251 757 N HA 0.473 5.213 4.740 -0.000 0.000 0.217 757 N C -0.229 175.226 175.510 -0.091 0.000 1.124 757 N CA 0.196 53.212 53.050 -0.056 0.000 0.843 757 N CB 0.176 38.639 38.487 -0.039 0.000 1.024 757 N HN 0.225 nan 8.380 nan 0.000 0.501 758 L N -1.312 119.820 121.223 -0.151 0.000 4.560 758 L HA -0.197 4.143 4.340 -0.000 0.000 0.415 758 L C -0.613 176.156 176.870 -0.169 0.000 1.123 758 L CA -0.063 54.652 54.840 -0.208 0.000 0.991 758 L CB -2.122 39.816 42.059 -0.202 0.000 2.127 758 L HN -0.005 nan 8.230 nan 0.000 0.765 759 V N 0.245 120.080 119.914 -0.132 0.000 2.508 759 V HA 0.115 4.235 4.120 -0.000 0.000 0.281 759 V C 0.848 176.879 176.094 -0.106 0.000 1.041 759 V CA -0.053 62.188 62.300 -0.097 0.000 1.016 759 V CB 1.317 33.097 31.823 -0.071 0.000 0.984 759 V HN 0.314 nan 8.190 nan 0.000 0.478 760 C N 6.070 125.322 119.300 -0.080 0.000 2.341 760 C HA 0.630 5.090 4.460 -0.000 0.000 0.338 760 C C 0.251 175.220 174.990 -0.034 0.000 1.257 760 C CA -0.993 57.982 59.018 -0.071 0.000 1.883 760 C CB 0.344 28.047 27.740 -0.062 0.000 2.334 760 C HN 0.873 nan 8.230 nan 0.000 0.524 761 K N 2.153 122.534 120.400 -0.033 0.000 2.468 761 K HA 0.528 4.848 4.320 -0.000 0.000 0.252 761 K C -1.305 175.293 176.600 -0.003 0.000 0.932 761 K CA -0.627 55.661 56.287 0.003 0.000 0.794 761 K CB 2.007 34.517 32.500 0.018 0.000 1.241 761 K HN 0.381 nan 8.250 nan 0.000 0.428 762 V N 1.846 121.767 119.914 0.011 0.000 2.572 762 V HA 0.131 4.251 4.120 -0.000 0.000 0.291 762 V C 0.423 176.543 176.094 0.043 0.000 1.039 762 V CA 0.228 62.507 62.300 -0.035 0.000 1.055 762 V CB 1.152 32.940 31.823 -0.058 0.000 0.969 762 V HN 0.838 nan 8.190 nan 0.000 0.482 763 S N 2.104 117.746 115.700 -0.097 0.000 2.851 763 S HA 0.563 5.033 4.470 -0.000 0.000 0.317 763 S C -0.539 173.872 174.600 -0.314 0.000 1.144 763 S CA -0.126 58.030 58.200 -0.074 0.000 0.862 763 S CB 1.301 64.499 63.200 -0.002 0.000 1.259 763 S HN 0.987 nan 8.310 nan 0.000 0.564 764 D N -0.118 120.178 120.400 -0.174 0.000 3.241 764 D HA -0.117 4.523 4.640 -0.000 0.000 0.248 764 D C -1.168 174.901 176.300 -0.385 0.000 1.093 764 D CA 0.649 54.553 54.000 -0.160 0.000 0.940 764 D CB -1.361 39.388 40.800 -0.084 0.000 0.980 764 D HN 0.276 nan 8.370 nan 0.000 0.421 788 I N 1.192 121.873 120.570 0.185 0.000 2.194 788 I HA -0.240 3.930 4.170 -0.000 0.000 0.246 788 I C 2.487 178.598 176.117 -0.010 0.000 1.093 788 I CA 1.495 62.824 61.300 0.049 0.000 1.355 788 I CB -0.300 37.679 38.000 -0.034 0.000 1.046 788 I HN 0.280 nan 8.210 nan 0.000 0.413 789 R N -0.830 119.658 120.500 -0.021 0.000 2.193 789 R HA -0.151 4.188 4.340 -0.000 0.000 0.229 789 R C 1.559 177.693 176.300 -0.277 0.000 1.110 789 R CA 1.170 57.078 56.100 -0.320 0.000 0.988 789 R CB -0.217 29.671 30.300 -0.687 0.000 0.871 789 R HN 0.471 nan 8.270 nan 0.000 0.458 790 W N 0.059 121.441 121.300 0.137 0.000 3.220 790 W HA 0.199 4.858 4.660 -0.000 0.000 0.328 790 W C -0.122 176.552 176.519 0.259 0.000 1.205 790 W CA -0.164 57.314 57.345 0.222 0.000 1.773 790 W CB 0.511 30.073 29.460 0.170 0.000 1.086 790 W HN -0.140 nan 8.180 nan 0.000 0.622 791 T N 1.465 116.175 114.554 0.260 0.000 2.837 791 T HA 0.189 4.539 4.350 -0.000 0.000 0.285 791 T C 0.613 175.070 174.700 -0.405 0.000 0.984 791 T CA -0.198 61.933 62.100 0.052 0.000 1.049 791 T CB 1.972 70.866 68.868 0.044 0.000 0.947 791 T HN -0.109 nan 8.240 nan 0.000 0.472 792 S N 3.374 118.699 115.700 -0.626 0.000 2.584 792 S HA 0.148 4.618 4.470 -0.000 0.000 0.270 792 S C -1.749 172.292 174.600 -0.931 0.000 1.346 792 S CA -1.007 56.422 58.200 -1.284 0.000 1.018 792 S CB 0.443 63.235 63.200 -0.679 0.000 0.899 792 S HN 0.345 nan 8.310 nan 0.000 0.542 793 P HA -0.172 nan 4.420 nan 0.000 0.215 793 P C 1.669 178.748 177.300 -0.368 0.000 1.153 793 P CA 1.464 64.229 63.100 -0.558 0.000 0.853 793 P CB -0.095 31.335 31.700 -0.448 0.000 0.788 794 E N 0.272 120.263 120.200 -0.348 0.000 2.152 794 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 794 E C 1.853 178.174 176.600 -0.465 0.000 0.983 794 E CA 1.529 57.782 56.400 -0.244 0.000 0.818 794 E CB -1.162 28.439 29.700 -0.166 0.000 0.758 794 E HN 0.144 nan 8.360 nan 0.000 0.467 795 A N 1.639 124.094 122.820 -0.609 0.000 1.930 795 A HA -0.006 4.313 4.320 -0.000 0.000 0.217 795 A C 2.391 179.617 177.584 -0.597 0.000 1.175 795 A CA 1.082 52.568 52.037 -0.919 0.000 0.627 795 A CB -0.575 17.636 19.000 -1.316 0.000 0.815 795 A HN 0.238 nan 8.150 nan 0.000 0.443 796 I N -0.291 120.043 120.570 -0.393 0.000 2.202 796 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 796 I C 2.963 178.998 176.117 -0.136 0.000 1.091 796 I CA 1.054 62.223 61.300 -0.219 0.000 1.368 796 I CB -0.307 37.568 38.000 -0.209 0.000 1.058 796 I HN 0.346 nan 8.210 nan 0.000 0.410 797 A N 0.655 123.408 122.820 -0.112 0.000 1.873 797 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 797 A C 1.612 179.278 177.584 0.136 0.000 1.186 797 A CA 1.937 53.987 52.037 0.021 0.000 0.616 797 A CB -0.539 18.511 19.000 0.083 0.000 0.823 797 A HN 0.722 nan 8.150 nan 0.000 0.442 798 Y N -4.936 115.286 120.300 -0.131 0.000 2.810 798 Y HA 0.552 5.102 4.550 0.000 0.000 0.244 798 Y C 0.261 176.111 175.900 -0.083 0.000 1.092 798 Y CA -0.574 57.475 58.100 -0.086 0.000 1.130 798 Y CB -0.126 38.294 38.460 -0.068 0.000 1.219 798 Y HN 0.203 nan 8.280 nan 0.000 0.616 799 R N 0.059 120.388 120.500 -0.284 0.000 3.641 799 R HA -0.215 4.125 4.340 -0.000 0.000 0.286 799 R C -0.421 175.634 176.300 -0.407 0.000 1.153 799 R CA 0.962 56.914 56.100 -0.246 0.000 0.775 799 R CB -1.215 29.133 30.300 0.080 0.000 1.215 799 R HN 0.311 nan 8.270 nan 0.000 0.474 800 K N 1.490 121.401 120.400 -0.815 0.000 2.127 800 K HA 0.199 4.519 4.320 -0.000 0.000 0.261 800 K C -0.967 175.315 176.600 -0.531 0.000 1.129 800 K CA 0.117 55.987 56.287 -0.695 0.000 0.993 800 K CB -0.092 31.813 32.500 -0.991 0.000 1.410 800 K HN 0.052 nan 8.250 nan 0.000 0.380 801 F N 2.272 122.110 119.950 -0.186 0.000 2.404 801 F HA 0.372 4.899 4.527 -0.000 0.000 0.354 801 F C 0.948 176.699 175.800 -0.082 0.000 1.122 801 F CA -0.115 57.816 58.000 -0.116 0.000 1.080 801 F CB 1.497 40.437 39.000 -0.101 0.000 1.131 801 F HN 0.475 nan 8.300 nan 0.000 0.471 802 T N -1.799 112.818 114.554 0.106 0.000 2.778 802 T HA 0.274 4.624 4.350 -0.000 0.000 0.293 802 T C 0.681 175.441 174.700 0.099 0.000 1.144 802 T CA -0.711 61.431 62.100 0.071 0.000 1.010 802 T CB 1.382 70.267 68.868 0.027 0.000 1.325 802 T HN 0.206 nan 8.240 nan 0.000 0.515 803 S N 0.038 115.794 115.700 0.094 0.000 2.419 803 S HA 0.009 4.479 4.470 -0.000 0.000 0.233 803 S C 2.289 176.959 174.600 0.118 0.000 1.016 803 S CA 1.124 59.415 58.200 0.152 0.000 0.974 803 S CB -0.851 62.444 63.200 0.159 0.000 0.786 803 S HN 0.882 nan 8.310 nan 0.000 0.492 804 A N 1.563 124.416 122.820 0.055 0.000 2.014 804 A HA -0.050 4.269 4.320 -0.000 0.000 0.218 804 A C 2.276 179.920 177.584 0.099 0.000 1.163 804 A CA 1.587 53.640 52.037 0.027 0.000 0.652 804 A CB -0.649 18.361 19.000 0.018 0.000 0.808 804 A HN 0.603 nan 8.150 nan 0.000 0.449 805 S N -0.016 115.747 115.700 0.105 0.000 2.406 805 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 805 S C 1.300 176.065 174.600 0.276 0.000 1.020 805 S CA 1.160 59.444 58.200 0.140 0.000 0.965 805 S CB -0.358 62.843 63.200 0.001 0.000 0.798 805 S HN 0.459 nan 8.310 nan 0.000 0.488 806 D N 1.661 122.231 120.400 0.283 0.000 2.178 806 D HA -0.001 4.639 4.640 -0.000 0.000 0.202 806 D C 2.042 178.606 176.300 0.441 0.000 0.974 806 D CA 0.712 54.945 54.000 0.388 0.000 0.841 806 D CB -0.425 40.635 40.800 0.433 0.000 0.953 806 D HN 0.307 nan 8.370 nan 0.000 0.478 807 V N 0.846 120.855 119.914 0.158 0.000 2.343 807 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 807 V C 2.180 178.390 176.094 0.194 0.000 1.051 807 V CA 1.230 63.464 62.300 -0.110 0.000 1.036 807 V CB -0.446 31.126 31.823 -0.418 0.000 0.654 807 V HN 0.400 nan 8.190 nan 0.000 0.451 808 W N 1.208 122.585 121.300 0.128 0.000 2.317 808 W HA -0.251 4.409 4.660 -0.000 0.000 0.318 808 W C 2.557 179.286 176.519 0.351 0.000 1.227 808 W CA 2.378 59.876 57.345 0.256 0.000 1.269 808 W CB -0.655 28.921 29.460 0.192 0.000 1.155 808 W HN 0.340 nan 8.180 nan 0.000 0.484 809 S N -0.093 115.993 115.700 0.644 0.000 2.370 809 S HA -0.291 4.179 4.470 -0.000 0.000 0.226 809 S C 1.501 176.359 174.600 0.429 0.000 1.033 809 S CA 1.781 60.320 58.200 0.565 0.000 1.011 809 S CB -1.226 62.261 63.200 0.478 0.000 0.852 809 S HN 0.434 nan 8.310 nan 0.000 0.457 810 Y N 2.453 122.932 120.300 0.298 0.000 2.165 810 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 810 Y C 2.411 178.384 175.900 0.122 0.000 1.155 810 Y CA 1.331 59.568 58.100 0.229 0.000 1.164 810 Y CB -0.957 37.691 38.460 0.314 0.000 0.978 810 Y HN 0.234 nan 8.280 nan 0.000 0.513 811 G N 0.693 109.538 108.800 0.075 0.000 2.440 811 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 811 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 811 G C 1.550 176.515 174.900 0.108 0.000 1.154 811 G CA 1.274 46.231 45.100 -0.238 0.000 0.767 811 G HN 0.409 nan 8.290 nan 0.000 0.552 812 I N 0.903 121.712 120.570 0.397 0.000 2.226 812 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 812 I C 2.963 179.248 176.117 0.281 0.000 1.100 812 I CA 0.677 62.183 61.300 0.344 0.000 1.374 812 I CB -1.207 36.890 38.000 0.162 0.000 1.057 812 I HN 0.038 nan 8.210 nan 0.000 0.413 813 V N 1.034 121.053 119.914 0.176 0.000 2.332 813 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 813 V C 2.582 178.628 176.094 -0.079 0.000 1.055 813 V CA 1.413 63.746 62.300 0.055 0.000 1.038 813 V CB -0.735 31.035 31.823 -0.088 0.000 0.651 813 V HN 0.319 nan 8.190 nan 0.000 0.450 814 L N -0.464 120.611 121.223 -0.247 0.000 2.012 814 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 814 L C 2.062 178.929 176.870 -0.005 0.000 1.073 814 L CA 2.243 56.960 54.840 -0.205 0.000 0.748 814 L CB -0.911 40.984 42.059 -0.273 0.000 0.891 814 L HN 0.526 nan 8.230 nan 0.000 0.431 815 W N 0.806 122.076 121.300 -0.050 0.000 2.358 815 W HA -0.195 4.465 4.660 0.000 0.000 0.303 815 W C 2.404 178.923 176.519 -0.001 0.000 1.208 815 W CA 2.140 59.505 57.345 0.034 0.000 1.274 815 W CB -0.047 29.507 29.460 0.157 0.000 1.138 815 W HN 0.260 nan 8.180 nan 0.000 0.515 816 E N -0.438 119.928 120.200 0.276 0.000 2.058 816 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 816 E C 2.067 178.625 176.600 -0.071 0.000 0.997 816 E CA 1.999 58.478 56.400 0.132 0.000 0.801 816 E CB -0.634 29.219 29.700 0.255 0.000 0.746 816 E HN 0.172 nan 8.360 nan 0.000 0.450 817 V N 1.241 121.103 119.914 -0.087 0.000 2.261 817 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 817 V C 2.217 178.129 176.094 -0.303 0.000 1.047 817 V CA 1.424 63.620 62.300 -0.172 0.000 1.015 817 V CB -0.305 31.431 31.823 -0.145 0.000 0.642 817 V HN 0.336 nan 8.190 nan 0.000 0.446 818 M N 0.728 120.173 119.600 -0.259 0.000 2.460 818 M HA -0.027 4.453 4.480 -0.000 0.000 0.263 818 M C 1.985 178.127 176.300 -0.265 0.000 1.071 818 M CA 1.565 56.713 55.300 -0.253 0.000 1.096 818 M CB -1.299 31.198 32.600 -0.170 0.000 1.408 818 M HN 0.612 nan 8.290 nan 0.000 0.463 819 S N -1.957 113.509 115.700 -0.390 0.000 2.582 819 S HA 0.093 4.563 4.470 -0.000 0.000 0.234 819 S C 0.138 174.714 174.600 -0.040 0.000 0.961 819 S CA -0.627 57.366 58.200 -0.346 0.000 0.953 819 S CB -0.685 61.966 63.200 -0.915 0.000 0.800 819 S HN 0.452 nan 8.310 nan 0.000 0.471 820 Y N 1.147 121.380 120.300 -0.111 0.000 3.305 820 Y HA -0.201 4.349 4.550 -0.000 0.000 0.212 820 Y C 1.380 177.280 175.900 -0.000 0.000 1.248 820 Y CA 0.801 58.891 58.100 -0.018 0.000 1.359 820 Y CB -1.809 36.642 38.460 -0.014 0.000 1.407 820 Y HN 0.765 nan 8.280 nan 0.000 0.572 821 G N -0.274 108.570 108.800 0.074 0.000 2.136 821 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.242 821 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.242 821 G C 0.057 175.039 174.900 0.136 0.000 0.989 821 G CA 0.109 45.281 45.100 0.119 0.000 0.682 821 G HN 0.621 nan 8.290 nan 0.000 0.522 822 E N 0.013 120.266 120.200 0.088 0.000 2.437 822 E HA 0.278 4.628 4.350 -0.000 0.000 0.263 822 E C 0.985 177.748 176.600 0.273 0.000 1.030 822 E CA -0.499 56.000 56.400 0.165 0.000 0.934 822 E CB 0.315 30.063 29.700 0.079 0.000 0.943 822 E HN 0.426 nan 8.360 nan 0.000 0.444 823 R N 4.668 125.318 120.500 0.251 0.000 2.347 823 R HA 0.172 4.512 4.340 -0.000 0.000 0.304 823 R C -2.271 173.971 176.300 -0.098 0.000 1.072 823 R CA -1.589 54.609 56.100 0.162 0.000 0.980 823 R CB 0.484 30.880 30.300 0.160 0.000 0.986 823 R HN 0.281 nan 8.270 nan 0.000 0.448 824 P HA -0.042 nan 4.420 nan 0.000 0.264 824 P C -1.049 175.728 177.300 -0.872 0.000 1.193 824 P CA 0.420 62.963 63.100 -0.928 0.000 0.763 824 P CB 0.078 31.209 31.700 -0.949 0.000 0.810 825 Y N 0.634 120.121 120.300 -1.355 0.000 4.604 825 Y HA -0.338 4.212 4.550 -0.000 0.000 0.230 825 Y C 1.243 176.906 175.900 -0.395 0.000 1.066 825 Y CA 0.954 58.461 58.100 -0.988 0.000 1.990 825 Y CB -2.913 35.221 38.460 -0.543 0.000 1.619 825 Y HN 0.465 nan 8.280 nan 0.000 0.649 826 W N -1.206 120.101 121.300 0.012 0.000 2.047 826 W HA -0.387 4.273 4.660 -0.000 0.000 0.283 826 W C 1.343 177.896 176.519 0.056 0.000 1.201 826 W CA 1.312 58.693 57.345 0.059 0.000 1.140 826 W CB -1.295 28.199 29.460 0.056 0.000 0.885 826 W HN 0.163 nan 8.180 nan 0.000 0.538 827 E N 0.998 121.389 120.200 0.318 0.000 2.496 827 E HA 0.247 4.597 4.350 -0.000 0.000 0.202 827 E C 0.633 177.315 176.600 0.137 0.000 1.021 827 E CA -0.073 56.432 56.400 0.176 0.000 1.015 827 E CB -0.270 29.515 29.700 0.141 0.000 1.102 827 E HN 0.205 nan 8.360 nan 0.000 0.452 828 M N 1.031 120.732 119.600 0.168 0.000 2.245 828 M HA -0.063 4.417 4.480 -0.000 0.000 0.335 828 M C 0.927 177.248 176.300 0.034 0.000 1.155 828 M CA 0.570 55.932 55.300 0.104 0.000 1.055 828 M CB 0.259 32.929 32.600 0.117 0.000 1.670 828 M HN -0.123 nan 8.290 nan 0.000 0.447 829 S N 1.895 117.602 115.700 0.012 0.000 2.552 829 S HA -0.023 4.447 4.470 -0.000 0.000 0.289 829 S C 1.085 175.660 174.600 -0.041 0.000 1.304 829 S CA -0.480 57.715 58.200 -0.009 0.000 1.063 829 S CB 0.251 63.443 63.200 -0.013 0.000 0.848 829 S HN 0.678 nan 8.310 nan 0.000 0.499 830 N N 3.607 122.281 118.700 -0.042 0.000 2.149 830 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 830 N C 1.739 177.192 175.510 -0.095 0.000 1.019 830 N CA 1.596 54.601 53.050 -0.075 0.000 0.857 830 N CB -0.264 38.195 38.487 -0.046 0.000 0.997 830 N HN 0.692 nan 8.380 nan 0.000 0.426 831 Q N -0.002 119.758 119.800 -0.067 0.000 2.124 831 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 831 Q C 0.916 176.866 176.000 -0.083 0.000 0.977 831 Q CA 1.070 56.832 55.803 -0.068 0.000 0.850 831 Q CB 0.029 28.740 28.738 -0.045 0.000 0.901 831 Q HN 0.414 nan 8.270 nan 0.000 0.429 832 D N -0.313 120.038 120.400 -0.082 0.000 2.149 832 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 832 D C 1.962 178.178 176.300 -0.140 0.000 0.972 832 D CA 0.737 54.683 54.000 -0.090 0.000 0.835 832 D CB 0.096 40.858 40.800 -0.063 0.000 0.966 832 D HN 0.060 nan 8.370 nan 0.000 0.476 833 V N 1.508 121.299 119.914 -0.204 0.000 2.295 833 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 833 V C 2.550 178.430 176.094 -0.356 0.000 1.049 833 V CA 1.151 63.208 62.300 -0.404 0.000 1.024 833 V CB -0.354 31.131 31.823 -0.562 0.000 0.648 833 V HN 0.167 nan 8.190 nan 0.000 0.447 834 I N -0.189 120.233 120.570 -0.246 0.000 2.179 834 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 834 I C 2.593 178.627 176.117 -0.137 0.000 1.088 834 I CA 1.758 62.942 61.300 -0.194 0.000 1.357 834 I CB -0.352 37.561 38.000 -0.144 0.000 1.051 834 I HN 0.233 nan 8.210 nan 0.000 0.409 835 K N 1.373 121.711 120.400 -0.103 0.000 2.062 835 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 835 K C 2.040 178.627 176.600 -0.022 0.000 1.051 835 K CA 1.565 57.818 56.287 -0.057 0.000 0.941 835 K CB -0.399 32.073 32.500 -0.048 0.000 0.719 835 K HN 0.261 nan 8.250 nan 0.000 0.440 836 A N 0.112 122.906 122.820 -0.044 0.000 1.877 836 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 836 A C 2.319 179.982 177.584 0.131 0.000 1.186 836 A CA 1.937 53.988 52.037 0.024 0.000 0.620 836 A CB -0.909 18.053 19.000 -0.064 0.000 0.822 836 A HN 0.112 nan 8.150 nan 0.000 0.443 837 V N 0.597 120.522 119.914 0.020 0.000 2.332 837 V HA -0.277 3.842 4.120 -0.000 0.000 0.248 837 V C 2.369 178.501 176.094 0.063 0.000 1.055 837 V CA 2.548 64.881 62.300 0.055 0.000 1.038 837 V CB -0.866 30.936 31.823 -0.034 0.000 0.651 837 V HN 0.725 nan 8.190 nan 0.000 0.450 838 D N 0.167 120.569 120.400 0.004 0.000 2.149 838 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 838 D C 2.090 178.417 176.300 0.045 0.000 0.990 838 D CA 1.406 55.408 54.000 0.003 0.000 0.839 838 D CB -0.129 40.655 40.800 -0.026 0.000 0.948 838 D HN 0.549 nan 8.370 nan 0.000 0.460 839 E N -1.326 118.929 120.200 0.092 0.000 2.478 839 E HA 0.097 4.447 4.350 -0.000 0.000 0.198 839 E C 1.267 177.908 176.600 0.068 0.000 1.046 839 E CA 0.536 57.008 56.400 0.119 0.000 0.870 839 E CB 0.133 29.974 29.700 0.235 0.000 0.818 839 E HN 0.457 nan 8.360 nan 0.000 0.527 840 G N 0.243 109.086 108.800 0.071 0.000 2.184 840 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.206 840 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.206 840 G C -0.219 174.649 174.900 -0.052 0.000 0.995 840 G CA -0.448 44.650 45.100 -0.005 0.000 0.651 840 G HN 0.188 nan 8.290 nan 0.000 0.511 841 Y N 1.446 121.776 120.300 0.050 0.000 2.411 841 Y HA 0.666 5.216 4.550 -0.000 0.000 0.333 841 Y C 1.214 177.134 175.900 0.033 0.000 1.186 841 Y CA 0.035 58.167 58.100 0.053 0.000 1.381 841 Y CB 0.632 39.123 38.460 0.053 0.000 1.273 841 Y HN 0.065 nan 8.280 nan 0.000 0.546 842 R N 2.052 122.651 120.500 0.165 0.000 2.808 842 R HA 0.433 4.773 4.340 -0.000 0.000 0.272 842 R C -1.188 175.068 176.300 -0.074 0.000 0.995 842 R CA -1.328 54.753 56.100 -0.033 0.000 0.917 842 R CB 1.458 31.802 30.300 0.073 0.000 1.217 842 R HN 0.670 nan 8.270 nan 0.000 0.471 843 L N 3.911 124.835 121.223 -0.498 0.000 2.514 843 L HA 0.093 4.433 4.340 -0.000 0.000 0.280 843 L C -1.593 175.381 176.870 0.173 0.000 1.223 843 L CA -0.913 53.614 54.840 -0.521 0.000 0.864 843 L CB 0.065 41.239 42.059 -1.475 0.000 1.118 843 L HN 0.237 nan 8.230 nan 0.000 0.494 844 P HA 0.205 nan 4.420 nan 0.000 0.276 844 P C -2.662 174.793 177.300 0.258 0.000 1.252 844 P CA -1.916 61.372 63.100 0.313 0.000 0.802 844 P CB -0.021 31.851 31.700 0.286 0.000 1.035 845 P HA 0.193 nan 4.420 nan 0.000 0.267 845 P C -2.370 174.876 177.300 -0.090 0.000 1.205 845 P CA -1.061 61.715 63.100 -0.541 0.000 0.765 845 P CB -1.159 30.059 31.700 -0.803 0.000 0.828 846 P HA 0.090 nan 4.420 nan 0.000 0.269 846 P C 0.457 177.708 177.300 -0.081 0.000 1.217 846 P CA -0.068 62.945 63.100 -0.144 0.000 0.783 846 P CB 0.305 31.820 31.700 -0.307 0.000 0.898 847 M N 2.627 122.196 119.600 -0.051 0.000 2.260 847 M HA -0.075 4.405 4.480 -0.000 0.000 0.348 847 M C -0.050 176.238 176.300 -0.019 0.000 1.342 847 M CA 1.056 56.339 55.300 -0.029 0.000 1.040 847 M CB -0.335 32.253 32.600 -0.020 0.000 1.810 847 M HN 0.431 nan 8.290 nan 0.000 0.453 848 D N 1.808 122.197 120.400 -0.018 0.000 2.945 848 D HA -0.188 4.452 4.640 -0.000 0.000 0.225 848 D C -0.317 175.983 176.300 -0.001 0.000 1.158 848 D CA 0.538 54.535 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 0.705 nan 8.370 nan 0.000 0.426 849 C N 1.433 120.722 119.300 -0.018 0.000 2.576 849 C HA 0.299 4.758 4.460 -0.000 0.000 0.401 849 C C -1.851 173.148 174.990 0.015 0.000 1.314 849 C CA -1.382 57.632 59.018 -0.007 0.000 1.855 849 C CB -0.090 27.638 27.740 -0.020 0.000 2.537 849 C HN 0.041 nan 8.230 nan 0.000 0.578 850 P HA 0.072 nan 4.420 nan 0.000 0.264 850 P C 0.300 177.635 177.300 0.057 0.000 1.183 850 P CA 0.628 63.748 63.100 0.032 0.000 0.763 850 P CB 0.524 32.240 31.700 0.026 0.000 0.807 851 A N 4.596 127.450 122.820 0.056 0.000 1.948 851 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 851 A C 2.142 179.768 177.584 0.070 0.000 1.177 851 A CA 2.315 54.401 52.037 0.081 0.000 0.636 851 A CB -1.585 17.449 19.000 0.057 0.000 0.815 851 A HN 0.556 nan 8.150 nan 0.000 0.449 852 A N -0.548 122.294 122.820 0.037 0.000 1.933 852 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 852 A C 2.156 179.741 177.584 0.001 0.000 1.175 852 A CA 1.525 53.569 52.037 0.012 0.000 0.628 852 A CB -0.491 18.512 19.000 0.006 0.000 0.814 852 A HN 0.492 nan 8.150 nan 0.000 0.444 853 L N -2.643 118.593 121.223 0.022 0.000 2.131 853 L HA -0.088 4.252 4.340 -0.000 0.000 0.206 853 L C 2.542 179.422 176.870 0.016 0.000 1.087 853 L CA 1.155 55.999 54.840 0.008 0.000 0.767 853 L CB -0.546 41.522 42.059 0.016 0.000 0.917 853 L HN 0.508 nan 8.230 nan 0.000 0.441 854 Y N 1.146 121.412 120.300 -0.057 0.000 2.200 854 Y HA -0.305 4.245 4.550 -0.000 0.000 0.290 854 Y C 2.748 178.585 175.900 -0.106 0.000 1.137 854 Y CA 1.797 59.862 58.100 -0.058 0.000 1.163 854 Y CB -0.210 38.255 38.460 0.009 0.000 0.988 854 Y HN 0.149 nan 8.280 nan 0.000 0.518 855 Q N 0.159 119.886 119.800 -0.122 0.000 2.096 855 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 855 Q C 2.182 178.020 176.000 -0.271 0.000 0.982 855 Q CA 1.955 57.637 55.803 -0.202 0.000 0.850 855 Q CB -0.806 27.881 28.738 -0.086 0.000 0.901 855 Q HN 0.527 nan 8.270 nan 0.000 0.422 856 L N -0.371 120.721 121.223 -0.218 0.000 2.042 856 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 856 L C 2.046 178.661 176.870 -0.426 0.000 1.076 856 L CA 1.898 56.597 54.840 -0.235 0.000 0.749 856 L CB -0.503 41.478 42.059 -0.130 0.000 0.893 856 L HN 0.377 nan 8.230 nan 0.000 0.432 857 M N -1.317 117.927 119.600 -0.593 0.000 2.065 857 M HA -0.267 4.213 4.480 -0.000 0.000 0.259 857 M C 2.208 177.668 176.300 -1.401 0.000 1.069 857 M CA 1.957 56.538 55.300 -1.198 0.000 1.110 857 M CB -0.580 31.275 32.600 -1.241 0.000 1.328 857 M HN 0.262 nan 8.290 nan 0.000 0.405 858 L N -0.177 120.510 121.223 -0.894 0.000 2.079 858 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 858 L C 1.970 178.633 176.870 -0.343 0.000 1.081 858 L CA 0.995 55.538 54.840 -0.495 0.000 0.752 858 L CB -0.937 40.889 42.059 -0.389 0.000 0.896 858 L HN 0.309 nan 8.230 nan 0.000 0.433 859 D N -0.430 119.761 120.400 -0.349 0.000 2.117 859 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 859 D C 2.262 178.422 176.300 -0.234 0.000 0.982 859 D CA 1.232 55.095 54.000 -0.227 0.000 0.828 859 D CB -0.384 40.300 40.800 -0.193 0.000 0.967 859 D HN 0.349 nan 8.370 nan 0.000 0.464 860 C N 0.280 119.348 119.300 -0.385 0.000 2.419 860 C HA -0.122 4.338 4.460 -0.000 0.000 0.281 860 C C 1.586 176.411 174.990 -0.275 0.000 1.336 860 C CA -0.011 58.797 59.018 -0.350 0.000 1.770 860 C CB -0.937 26.527 27.740 -0.460 0.000 1.929 860 C HN 0.440 nan 8.230 nan 0.000 0.509 861 W N 1.035 122.062 121.300 -0.456 0.000 3.305 861 W HA 0.305 4.965 4.660 0.000 0.000 0.392 861 W C 0.528 176.952 176.519 -0.158 0.000 1.121 861 W CA -0.781 56.091 57.345 -0.789 0.000 1.909 861 W CB -1.363 27.509 29.460 -0.980 0.000 1.065 861 W HN 0.496 nan 8.180 nan 0.000 0.714 862 Q N 0.944 120.837 119.800 0.153 0.000 2.337 862 Q HA -0.031 4.309 4.340 -0.000 0.000 0.270 862 Q C 1.777 177.956 176.000 0.298 0.000 1.002 862 Q CA 0.378 56.284 55.803 0.172 0.000 0.888 862 Q CB 1.393 30.177 28.738 0.076 0.000 1.222 862 Q HN 0.093 nan 8.270 nan 0.000 0.400 863 K N 2.097 122.637 120.400 0.233 0.000 2.032 863 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 863 K C 0.332 177.005 176.600 0.121 0.000 1.048 863 K CA 1.283 57.684 56.287 0.189 0.000 0.927 863 K CB 0.166 32.733 32.500 0.112 0.000 0.712 863 K HN 0.596 nan 8.250 nan 0.000 0.441 864 D N 0.863 121.318 120.400 0.092 0.000 2.344 864 D HA -0.022 4.618 4.640 -0.000 0.000 0.253 864 D C 0.949 177.291 176.300 0.071 0.000 1.255 864 D CA -0.105 53.933 54.000 0.062 0.000 0.894 864 D CB 0.758 41.583 40.800 0.041 0.000 1.067 864 D HN 0.276 nan 8.370 nan 0.000 0.492 865 R N 3.120 123.658 120.500 0.063 0.000 2.159 865 R HA -0.156 4.183 4.340 -0.000 0.000 0.237 865 R C 0.878 177.199 176.300 0.035 0.000 1.131 865 R CA 1.155 57.291 56.100 0.061 0.000 0.982 865 R CB -0.530 29.791 30.300 0.035 0.000 0.868 865 R HN 0.352 nan 8.270 nan 0.000 0.453 866 N N 0.573 119.289 118.700 0.026 0.000 2.453 866 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 866 N C 0.656 176.169 175.510 0.005 0.000 1.041 866 N CA 0.724 53.781 53.050 0.012 0.000 0.900 866 N CB 0.017 38.512 38.487 0.013 0.000 0.961 866 N HN 0.314 nan 8.380 nan 0.000 0.443 867 N N 0.507 119.214 118.700 0.012 0.000 2.336 867 N HA 0.054 4.794 4.740 -0.000 0.000 0.189 867 N C -0.239 175.263 175.510 -0.014 0.000 1.113 867 N CA 0.196 53.246 53.050 0.001 0.000 0.858 867 N CB 0.397 38.889 38.487 0.009 0.000 0.970 867 N HN 0.208 nan 8.380 nan 0.000 0.471 868 R N 1.580 122.074 120.500 -0.011 0.000 2.594 868 R HA 0.212 4.552 4.340 -0.000 0.000 0.272 868 R C -2.066 174.181 176.300 -0.089 0.000 1.074 868 R CA -1.169 54.904 56.100 -0.045 0.000 1.105 868 R CB 0.033 30.322 30.300 -0.019 0.000 1.008 868 R HN 0.067 nan 8.270 nan 0.000 0.472 869 P HA 0.039 nan 4.420 nan 0.000 0.272 869 P C -0.889 176.285 177.300 -0.209 0.000 1.223 869 P CA -0.139 62.874 63.100 -0.146 0.000 0.784 869 P CB 0.645 32.251 31.700 -0.156 0.000 0.923 870 K N 1.201 121.503 120.400 -0.163 0.000 2.126 870 K HA 0.181 4.501 4.320 -0.000 0.000 0.257 870 K C 1.284 177.759 176.600 -0.210 0.000 1.007 870 K CA -0.417 55.766 56.287 -0.173 0.000 0.928 870 K CB -0.172 32.293 32.500 -0.058 0.000 1.013 870 K HN 0.326 nan 8.250 nan 0.000 0.473 871 F N 0.986 120.880 119.950 -0.093 0.000 2.161 871 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 871 F C 2.384 178.111 175.800 -0.123 0.000 1.089 871 F CA 1.502 59.412 58.000 -0.151 0.000 1.282 871 F CB -0.174 38.738 39.000 -0.147 0.000 1.010 871 F HN 0.728 nan 8.300 nan 0.000 0.485 872 E N 0.019 120.275 120.200 0.092 0.000 2.110 872 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 872 E C 2.062 178.666 176.600 0.006 0.000 0.988 872 E CA 1.384 57.811 56.400 0.046 0.000 0.804 872 E CB -0.077 29.647 29.700 0.040 0.000 0.745 872 E HN 0.526 nan 8.360 nan 0.000 0.458 873 Q N 0.032 119.818 119.800 -0.023 0.000 2.119 873 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 873 Q C 2.315 178.281 176.000 -0.056 0.000 0.972 873 Q CA 1.300 57.078 55.803 -0.042 0.000 0.847 873 Q CB -0.022 28.681 28.738 -0.059 0.000 0.903 873 Q HN 0.407 nan 8.270 nan 0.000 0.433 874 I N 0.007 120.525 120.570 -0.086 0.000 2.179 874 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 874 I C 2.189 178.273 176.117 -0.055 0.000 1.088 874 I CA 0.881 62.118 61.300 -0.104 0.000 1.357 874 I CB -0.322 37.543 38.000 -0.225 0.000 1.051 874 I HN 0.038 nan 8.210 nan 0.000 0.409 875 V N -0.004 119.890 119.914 -0.033 0.000 2.287 875 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 875 V C 2.618 178.710 176.094 -0.004 0.000 1.053 875 V CA 2.303 64.598 62.300 -0.009 0.000 1.027 875 V CB -0.706 31.121 31.823 0.007 0.000 0.646 875 V HN 0.474 nan 8.190 nan 0.000 0.447 876 S N -0.474 115.222 115.700 -0.007 0.000 2.368 876 S HA -0.168 4.302 4.470 -0.000 0.000 0.225 876 S C 1.925 176.520 174.600 -0.008 0.000 1.030 876 S CA 1.776 59.973 58.200 -0.006 0.000 0.999 876 S CB -0.388 62.807 63.200 -0.008 0.000 0.844 876 S HN 0.506 nan 8.310 nan 0.000 0.459 877 I N 1.151 121.712 120.570 -0.016 0.000 2.163 877 I HA -0.198 3.971 4.170 -0.000 0.000 0.243 877 I C 2.190 178.304 176.117 -0.004 0.000 1.085 877 I CA 1.227 62.518 61.300 -0.015 0.000 1.347 877 I CB -0.297 37.687 38.000 -0.027 0.000 1.044 877 I HN 0.319 nan 8.210 nan 0.000 0.408 878 L N -0.136 121.090 121.223 0.004 0.000 2.093 878 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 878 L C 2.113 178.989 176.870 0.010 0.000 1.085 878 L CA 1.034 55.883 54.840 0.015 0.000 0.755 878 L CB -0.693 41.386 42.059 0.034 0.000 0.904 878 L HN 0.226 nan 8.230 nan 0.000 0.435 879 D N 0.294 120.698 120.400 0.006 0.000 2.149 879 D HA -0.204 4.436 4.640 -0.000 0.000 0.198 879 D C 2.135 178.437 176.300 0.003 0.000 0.990 879 D CA 1.185 55.188 54.000 0.004 0.000 0.839 879 D CB 0.005 40.807 40.800 0.003 0.000 0.948 879 D HN 0.190 nan 8.370 nan 0.000 0.460 880 K N 0.165 120.565 120.400 0.001 0.000 2.057 880 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 880 K C 2.249 178.850 176.600 0.002 0.000 1.049 880 K CA 0.562 56.850 56.287 0.000 0.000 0.931 880 K CB -0.066 32.433 32.500 -0.002 0.000 0.714 880 K HN 0.097 nan 8.250 nan 0.000 0.440 881 L N 0.623 121.848 121.223 0.003 0.000 2.083 881 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 881 L C 2.279 179.153 176.870 0.007 0.000 1.083 881 L CA 1.045 55.888 54.840 0.006 0.000 0.752 881 L CB -0.338 41.726 42.059 0.007 0.000 0.899 881 L HN 0.210 nan 8.230 nan 0.000 0.433 882 I N -0.624 119.950 120.570 0.006 0.000 2.226 882 I HA -0.278 3.891 4.170 -0.000 0.000 0.245 882 I C 2.746 178.866 176.117 0.005 0.000 1.100 882 I CA 1.236 62.540 61.300 0.006 0.000 1.374 882 I CB -0.257 37.746 38.000 0.004 0.000 1.057 882 I HN 0.178 nan 8.210 nan 0.000 0.413 883 R N 0.357 120.859 120.500 0.004 0.000 2.115 883 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 883 R C 0.715 177.017 176.300 0.004 0.000 1.100 883 R CA 0.860 56.962 56.100 0.003 0.000 0.980 883 R CB -0.069 30.232 30.300 0.002 0.000 0.875 883 R HN 0.184 nan 8.270 nan 0.000 0.445 884 N N 0.126 118.829 118.700 0.004 0.000 2.813 884 N HA 0.126 4.866 4.740 -0.000 0.000 0.282 884 N C -2.159 173.355 175.510 0.007 0.000 1.748 884 N CA -2.039 51.014 53.050 0.005 0.000 0.860 884 N CB 1.125 39.614 38.487 0.004 0.000 1.204 884 N HN -0.121 nan 8.380 nan 0.000 0.490 885 P HA -0.032 nan 4.420 nan 0.000 0.222 885 P C 1.393 178.700 177.300 0.011 0.000 1.147 885 P CA 0.762 63.869 63.100 0.010 0.000 0.790 885 P CB 0.089 31.796 31.700 0.011 0.000 0.780 886 G N 0.289 109.095 108.800 0.009 0.000 2.450 886 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 886 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 886 G C 1.728 176.633 174.900 0.009 0.000 1.130 886 G CA 0.808 45.914 45.100 0.009 0.000 0.760 886 G HN 0.227 nan 8.290 nan 0.000 0.557 887 S N 0.350 116.056 115.700 0.009 0.000 2.400 887 S HA -0.037 4.433 4.470 -0.000 0.000 0.232 887 S C 2.129 176.736 174.600 0.011 0.000 1.025 887 S CA 0.739 58.945 58.200 0.009 0.000 0.993 887 S CB -0.191 63.013 63.200 0.007 0.000 0.808 887 S HN 0.361 nan 8.310 nan 0.000 0.478 888 L N 0.757 121.988 121.223 0.013 0.000 2.465 888 L HA 0.010 4.350 4.340 -0.000 0.000 0.224 888 L C 2.001 178.881 176.870 0.017 0.000 1.145 888 L CA 0.783 55.633 54.840 0.016 0.000 0.834 888 L CB -0.331 41.738 42.059 0.017 0.000 0.944 888 L HN 0.213 nan 8.230 nan 0.000 0.451 889 K N 0.377 120.786 120.400 0.014 0.000 2.366 889 K HA 0.072 4.392 4.320 -0.000 0.000 0.198 889 K C 0.562 177.170 176.600 0.013 0.000 1.044 889 K CA 0.459 56.754 56.287 0.014 0.000 0.973 889 K CB 0.106 32.612 32.500 0.011 0.000 0.767 889 K HN 0.261 nan 8.250 nan 0.000 0.475 890 I N 3.044 123.623 120.570 0.014 0.000 2.421 890 I HA 0.017 4.187 4.170 -0.000 0.000 0.291 890 I C -0.151 175.977 176.117 0.019 0.000 1.089 890 I CA -0.230 61.079 61.300 0.016 0.000 1.354 890 I CB 0.314 38.324 38.000 0.016 0.000 1.413 890 I HN -0.062 nan 8.210 nan 0.000 0.513 891 I N 5.712 126.291 120.570 0.016 0.000 2.437 891 I HA 0.245 4.415 4.170 -0.000 0.000 0.298 891 I C 1.030 177.156 176.117 0.015 0.000 0.984 891 I CA -0.323 60.985 61.300 0.014 0.000 1.214 891 I CB 1.284 39.288 38.000 0.006 0.000 1.365 891 I HN 0.491 nan 8.210 nan 0.000 0.469 900 N N 2.218 120.784 118.700 -0.223 0.000 2.314 900 N HA 0.554 5.294 4.740 -0.000 0.000 0.294 900 N C -0.867 174.765 175.510 0.204 0.000 1.029 900 N CA -0.514 52.533 53.050 -0.006 0.000 0.845 900 N CB 1.173 39.659 38.487 -0.001 0.000 1.321 900 N HN 0.331 nan 8.380 nan 0.000 0.481 901 L N 2.623 123.984 121.223 0.231 0.000 2.418 901 L HA 0.417 4.757 4.340 -0.000 0.000 0.265 901 L C 0.056 177.150 176.870 0.374 0.000 1.143 901 L CA -0.591 54.426 54.840 0.296 0.000 0.809 901 L CB 0.905 43.121 42.059 0.261 0.000 1.124 901 L HN 0.364 nan 8.230 nan 0.000 0.456 902 L N 3.067 124.500 121.223 0.349 0.000 2.307 902 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 902 L C -0.393 176.558 176.870 0.134 0.000 1.023 902 L CA -0.892 54.110 54.840 0.269 0.000 0.810 902 L CB 1.915 44.109 42.059 0.226 0.000 1.231 902 L HN 0.364 nan 8.230 nan 0.000 0.423 903 L N 3.658 124.809 121.223 -0.120 0.000 2.361 903 L HA 0.283 4.623 4.340 -0.000 0.000 0.278 903 L C -0.237 176.529 176.870 -0.173 0.000 1.113 903 L CA 0.739 55.284 54.840 -0.491 0.000 0.849 903 L CB 0.110 41.779 42.059 -0.650 0.000 1.155 903 L HN 0.516 nan 8.230 nan 0.000 0.452 904 D N 0.000 120.323 120.400 -0.128 0.000 6.856 904 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 904 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 904 D CB 0.000 40.815 40.800 0.025 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683