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 2gsf_1_A DATA FIRST_RESID 595 DATA SEQUENCE TYVDPHXXXX XXXXVHEFAK ELDATNISID KVVGAGEFGE VCSGRLKLPS DATA SEQUENCE KKEISVAIKT LKVGYTEKQR RDFLGEASIM GQFDHPNIIR LEGVVTKSKP DATA SEQUENCE VMIVTEYMEN GSLDSFLRKH DAQFTVIQLV GMLRGIASGM KYLSDMGYVH DATA SEQUENCE RDLAARNILI NSNLVCKVSD FGLSRVXXXX XXXXXXXXXX XXPIRWTSPE DATA SEQUENCE AIAYRKFTSA SDVWSYGIVL WEVMSYGERP YWEMSNQDVI KAVDEGYRLP DATA SEQUENCE PPMDCPAALY QLMLDCWQKD RNNRPKFEQI VSILDKLIRN PGSLKIITSX 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 0.000 174.740 174.700 0.067 0.000 1.109 595 T CA 0.000 62.139 62.100 0.065 0.000 1.349 595 T CB 0.000 68.900 68.868 0.054 0.000 0.612 596 Y N 3.301 123.594 120.300 -0.011 0.000 2.497 596 Y HA 0.518 5.068 4.550 -0.000 0.000 0.334 596 Y C -0.559 175.318 175.900 -0.039 0.000 1.199 596 Y CA -0.046 58.020 58.100 -0.057 0.000 1.425 596 Y CB 0.573 39.103 38.460 0.117 0.000 1.291 596 Y HN 0.498 nan 8.280 nan 0.000 0.562 597 V N 6.613 126.032 119.914 -0.825 0.000 2.448 597 V HA 0.125 4.245 4.120 -0.000 0.000 0.295 597 V C -0.723 174.770 176.094 -1.002 0.000 1.025 597 V CA -1.071 60.844 62.300 -0.641 0.000 0.859 597 V CB 1.560 33.230 31.823 -0.255 0.000 0.988 597 V HN 0.789 nan 8.190 nan 0.000 0.431 598 D N 5.872 125.914 120.400 -0.597 0.000 2.371 598 D HA 0.248 4.888 4.640 -0.000 0.000 0.256 598 D C -1.428 174.781 176.300 -0.152 0.000 1.193 598 D CA -0.873 52.963 54.000 -0.274 0.000 0.881 598 D CB 1.642 42.465 40.800 0.038 0.000 1.143 598 D HN 0.325 nan 8.370 nan 0.000 0.473 599 P HA -0.031 nan 4.420 nan 0.000 0.224 599 P C -0.154 177.016 177.300 -0.215 0.000 1.157 599 P CA 0.654 63.637 63.100 -0.196 0.000 0.799 599 P CB 0.258 31.767 31.700 -0.318 0.000 0.809 610 H N 1.943 120.962 119.070 -0.085 0.000 2.547 610 H HA 0.034 4.590 4.556 -0.000 0.000 0.272 610 H C 1.743 176.964 175.328 -0.179 0.000 0.989 610 H CA 1.473 57.459 56.048 -0.103 0.000 1.214 610 H CB 0.341 30.052 29.762 -0.086 0.000 1.389 610 H HN 0.801 nan 8.280 nan 0.000 0.577 611 E N 0.194 120.282 120.200 -0.187 0.000 2.077 611 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 611 E C 0.391 176.584 176.600 -0.679 0.000 0.989 611 E CA 1.104 57.194 56.400 -0.517 0.000 0.800 611 E CB 0.128 29.357 29.700 -0.784 0.000 0.746 611 E HN 0.278 nan 8.360 nan 0.000 0.452 612 F N -0.905 118.994 119.950 -0.085 0.000 2.746 612 F HA 0.433 4.960 4.527 -0.000 0.000 0.320 612 F C 0.062 175.805 175.800 -0.094 0.000 1.097 612 F CA -0.191 57.744 58.000 -0.109 0.000 1.195 612 F CB 1.219 40.116 39.000 -0.172 0.000 1.056 612 F HN -0.062 nan 8.300 nan 0.000 0.562 613 A N 0.826 123.685 122.820 0.065 0.000 2.371 613 A HA 0.534 4.854 4.320 -0.000 0.000 0.311 613 A C -0.446 177.190 177.584 0.087 0.000 1.068 613 A CA -0.796 51.266 52.037 0.042 0.000 0.744 613 A CB 1.076 20.063 19.000 -0.021 0.000 1.239 613 A HN 0.086 nan 8.150 nan 0.000 0.435 614 K N 1.469 121.905 120.400 0.060 0.000 2.350 614 K HA 0.189 4.509 4.320 -0.000 0.000 0.279 614 K C -0.245 176.411 176.600 0.093 0.000 1.027 614 K CA -0.082 56.241 56.287 0.060 0.000 0.969 614 K CB 0.529 33.045 32.500 0.027 0.000 0.954 614 K HN 0.676 nan 8.250 nan 0.000 0.474 615 E N 4.695 124.948 120.200 0.089 0.000 2.180 615 E HA 0.114 4.464 4.350 -0.000 0.000 0.283 615 E C -0.948 175.674 176.600 0.036 0.000 1.061 615 E CA -0.141 56.316 56.400 0.095 0.000 0.861 615 E CB 0.313 30.011 29.700 -0.003 0.000 1.056 615 E HN 0.436 nan 8.360 nan 0.000 0.407 616 L N 3.301 124.550 121.223 0.044 0.000 2.375 616 L HA 0.310 4.650 4.340 -0.000 0.000 0.271 616 L C 0.439 177.322 176.870 0.022 0.000 1.107 616 L CA -0.768 54.087 54.840 0.026 0.000 0.806 616 L CB 0.887 42.963 42.059 0.029 0.000 1.146 616 L HN 0.538 nan 8.230 nan 0.000 0.447 617 D N 1.299 121.706 120.400 0.012 0.000 2.295 617 D HA 0.204 4.844 4.640 -0.000 0.000 0.248 617 D C 0.666 176.974 176.300 0.015 0.000 1.154 617 D CA -0.152 53.854 54.000 0.010 0.000 0.857 617 D CB 2.036 42.838 40.800 0.003 0.000 1.117 617 D HN 0.603 nan 8.370 nan 0.000 0.468 618 A N 3.075 125.906 122.820 0.018 0.000 2.070 618 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 618 A C 2.005 179.598 177.584 0.015 0.000 1.159 618 A CA 1.942 53.991 52.037 0.020 0.000 0.656 618 A CB -0.763 18.251 19.000 0.024 0.000 0.800 618 A HN 0.716 nan 8.150 nan 0.000 0.453 619 T N -2.358 112.203 114.554 0.011 0.000 2.977 619 T HA -0.133 4.217 4.350 -0.000 0.000 0.271 619 T C 1.202 175.906 174.700 0.006 0.000 1.105 619 T CA 1.706 63.810 62.100 0.008 0.000 1.116 619 T CB -0.726 68.145 68.868 0.005 0.000 0.878 619 T HN 0.639 nan 8.240 nan 0.000 0.509 620 N N 0.059 118.764 118.700 0.007 0.000 2.336 620 N HA 0.324 5.064 4.740 -0.000 0.000 0.189 620 N C -0.348 175.166 175.510 0.007 0.000 1.113 620 N CA -0.076 52.977 53.050 0.006 0.000 0.858 620 N CB 0.153 38.643 38.487 0.006 0.000 0.970 620 N HN 0.447 nan 8.380 nan 0.000 0.471 621 I N 0.763 121.339 120.570 0.011 0.000 2.377 621 I HA 0.209 4.379 4.170 -0.000 0.000 0.293 621 I C -0.331 175.792 176.117 0.010 0.000 0.987 621 I CA -0.631 60.677 61.300 0.013 0.000 1.185 621 I CB 1.562 39.576 38.000 0.022 0.000 1.341 621 I HN -0.052 nan 8.210 nan 0.000 0.455 622 S N 6.538 122.240 115.700 0.004 0.000 2.526 622 S HA 0.710 5.180 4.470 -0.000 0.000 0.293 622 S C -0.721 173.880 174.600 0.002 0.000 1.092 622 S CA -0.813 57.389 58.200 0.003 0.000 0.980 622 S CB 1.691 64.888 63.200 -0.004 0.000 1.048 622 S HN 0.430 nan 8.310 nan 0.000 0.483 623 I N 2.456 123.031 120.570 0.008 0.000 2.353 623 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 623 I C -0.064 176.055 176.117 0.004 0.000 0.992 623 I CA -0.501 60.806 61.300 0.011 0.000 1.268 623 I CB 1.466 39.480 38.000 0.023 0.000 1.387 623 I HN 0.710 nan 8.210 nan 0.000 0.478 624 D N 3.827 124.225 120.400 -0.003 0.000 2.431 624 D HA 0.124 4.764 4.640 -0.000 0.000 0.227 624 D C 0.282 176.585 176.300 0.006 0.000 1.030 624 D CA 0.796 54.791 54.000 -0.009 0.000 0.897 624 D CB 0.584 41.362 40.800 -0.037 0.000 1.058 624 D HN 0.356 nan 8.370 nan 0.000 0.500 625 K N 0.421 120.833 120.400 0.019 0.000 2.557 625 K HA 0.369 4.689 4.320 -0.000 0.000 0.257 625 K C -1.845 174.783 176.600 0.047 0.000 0.933 625 K CA -0.467 55.841 56.287 0.034 0.000 0.820 625 K CB 2.230 34.756 32.500 0.043 0.000 1.330 625 K HN -0.300 nan 8.250 nan 0.000 0.432 626 V N 3.829 123.771 119.914 0.046 0.000 2.394 626 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 626 V C -0.222 175.906 176.094 0.057 0.000 1.031 626 V CA -0.698 61.632 62.300 0.051 0.000 0.881 626 V CB 1.512 33.360 31.823 0.042 0.000 0.982 626 V HN 0.542 nan 8.190 nan 0.000 0.451 627 V N 5.015 124.969 119.914 0.066 0.000 2.294 627 V HA 0.626 4.746 4.120 -0.000 0.000 0.258 627 V C 0.990 177.120 176.094 0.060 0.000 1.080 627 V CA 0.278 62.619 62.300 0.067 0.000 1.128 627 V CB -0.344 31.528 31.823 0.082 0.000 1.323 627 V HN 1.256 nan 8.190 nan 0.000 0.498 628 G N 2.731 111.561 108.800 0.050 0.000 2.622 628 G HA2 0.059 4.019 3.960 -0.000 0.000 0.272 628 G HA3 0.059 4.019 3.960 -0.000 0.000 0.272 628 G C 0.161 175.087 174.900 0.045 0.000 1.308 628 G CA 0.018 45.144 45.100 0.043 0.000 0.919 628 G HN 1.456 nan 8.290 nan 0.000 0.565 629 A N -0.718 122.124 122.820 0.037 0.000 2.306 629 A HA 0.953 5.273 4.320 -0.000 0.000 0.330 629 A C 0.773 178.379 177.584 0.037 0.000 1.146 629 A CA 0.841 52.900 52.037 0.035 0.000 0.827 629 A CB 1.397 20.409 19.000 0.020 0.000 1.178 629 A HN 2.348 nan 8.150 nan 0.000 0.490 630 G N -0.975 107.854 108.800 0.048 0.000 2.887 630 G HA2 0.450 4.410 3.960 -0.000 0.000 0.277 630 G HA3 0.450 4.410 3.960 -0.000 0.000 0.277 630 G C 0.507 175.400 174.900 -0.012 0.000 1.346 630 G CA 0.306 45.437 45.100 0.052 0.000 1.058 630 G HN 0.818 nan 8.290 nan 0.000 0.535 631 E N -1.225 118.932 120.200 -0.071 0.000 2.085 631 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 631 E C 1.251 177.566 176.600 -0.476 0.000 0.994 631 E CA 1.438 57.627 56.400 -0.351 0.000 0.801 631 E CB -0.128 29.217 29.700 -0.590 0.000 0.743 631 E HN 0.382 nan 8.360 nan 0.000 0.453 632 F N -1.151 118.832 119.950 0.055 0.000 2.678 632 F HA 0.415 4.942 4.527 -0.000 0.000 0.305 632 F C 0.908 176.628 175.800 -0.134 0.000 1.090 632 F CA 0.370 58.349 58.000 -0.036 0.000 1.272 632 F CB 1.655 40.632 39.000 -0.037 0.000 1.060 632 F HN 0.165 nan 8.300 nan 0.000 0.576 633 G N -0.408 108.428 108.800 0.059 0.000 2.404 633 G HA2 0.162 4.122 3.960 -0.000 0.000 0.253 633 G HA3 0.162 4.122 3.960 -0.000 0.000 0.253 633 G C -1.333 173.594 174.900 0.045 0.000 1.253 633 G CA -0.936 44.171 45.100 0.012 0.000 0.917 633 G HN -0.044 nan 8.290 nan 0.000 0.480 634 E N -1.093 119.134 120.200 0.045 0.000 2.280 634 E HA 0.595 4.945 4.350 -0.000 0.000 0.264 634 E C -0.845 175.811 176.600 0.093 0.000 1.064 634 E CA -0.682 55.754 56.400 0.060 0.000 0.900 634 E CB 2.435 32.164 29.700 0.049 0.000 1.123 634 E HN 0.274 nan 8.360 nan 0.000 0.418 635 V N 1.549 121.516 119.914 0.089 0.000 2.540 635 V HA 0.387 4.507 4.120 -0.000 0.000 0.302 635 V C -0.078 176.070 176.094 0.090 0.000 1.035 635 V CA -0.654 61.708 62.300 0.103 0.000 0.873 635 V CB 0.887 32.770 31.823 0.100 0.000 0.992 635 V HN 0.975 nan 8.190 nan 0.000 0.428 636 C N 2.078 121.436 119.300 0.096 0.000 3.340 636 C HA 1.018 5.478 4.460 -0.000 0.000 0.333 636 C C -0.059 174.993 174.990 0.103 0.000 1.464 636 C CA -0.471 58.600 59.018 0.087 0.000 1.337 636 C CB 1.468 29.249 27.740 0.068 0.000 1.740 636 C HN 0.963 nan 8.230 nan 0.000 0.450 637 S N -0.266 115.488 115.700 0.090 0.000 2.667 637 S HA 1.030 5.500 4.470 -0.000 0.000 0.292 637 S C -0.317 174.289 174.600 0.010 0.000 1.126 637 S CA 0.205 58.456 58.200 0.084 0.000 0.881 637 S CB 1.489 64.775 63.200 0.144 0.000 1.132 637 S HN 2.602 nan 8.310 nan 0.000 0.492 638 G N 0.381 109.157 108.800 -0.041 0.000 2.474 638 G HA2 0.576 4.536 3.960 -0.000 0.000 0.234 638 G HA3 0.576 4.536 3.960 -0.000 0.000 0.234 638 G C -1.912 172.938 174.900 -0.083 0.000 1.204 638 G CA -0.926 44.141 45.100 -0.055 0.000 0.939 638 G HN 0.775 nan 8.290 nan 0.000 0.491 639 R N -0.972 119.500 120.500 -0.048 0.000 2.744 639 R HA 0.677 5.017 4.340 -0.000 0.000 0.279 639 R C -1.774 174.516 176.300 -0.017 0.000 0.977 639 R CA -0.704 55.369 56.100 -0.045 0.000 0.906 639 R CB 2.456 32.729 30.300 -0.045 0.000 1.197 639 R HN 0.466 nan 8.270 nan 0.000 0.463 640 L N 1.800 123.017 121.223 -0.010 0.000 2.381 640 L HA 0.451 4.791 4.340 -0.000 0.000 0.274 640 L C -1.036 175.833 176.870 -0.002 0.000 0.988 640 L CA -0.409 54.431 54.840 0.001 0.000 0.824 640 L CB 1.649 43.715 42.059 0.010 0.000 1.263 640 L HN 0.458 nan 8.230 nan 0.000 0.410 641 K N 5.006 125.406 120.400 -0.001 0.000 2.262 641 K HA 0.518 4.838 4.320 -0.000 0.000 0.282 641 K C -0.802 175.798 176.600 0.001 0.000 1.066 641 K CA -0.432 55.854 56.287 -0.002 0.000 0.901 641 K CB 0.524 33.023 32.500 -0.002 0.000 1.089 641 K HN 0.710 nan 8.250 nan 0.000 0.476 642 L N 5.854 127.077 121.223 0.000 0.000 2.475 642 L HA 0.220 4.560 4.340 -0.000 0.000 0.253 642 L C -1.460 175.409 176.870 -0.001 0.000 1.198 642 L CA -1.961 52.880 54.840 0.001 0.000 0.814 642 L CB 0.474 42.534 42.059 0.001 0.000 1.134 642 L HN 0.587 nan 8.230 nan 0.000 0.478 643 P HA -0.133 nan 4.420 nan 0.000 0.218 643 P C 1.315 178.613 177.300 -0.005 0.000 1.149 643 P CA 1.013 64.110 63.100 -0.004 0.000 0.817 643 P CB 0.139 31.835 31.700 -0.006 0.000 0.785 644 S N -1.424 114.274 115.700 -0.004 0.000 2.603 644 S HA -0.002 4.468 4.470 -0.000 0.000 0.229 644 S C 0.888 175.485 174.600 -0.004 0.000 0.972 644 S CA 0.410 58.607 58.200 -0.004 0.000 0.935 644 S CB -0.767 62.431 63.200 -0.004 0.000 0.769 644 S HN -0.011 nan 8.310 nan 0.000 0.536 645 K N -0.757 119.641 120.400 -0.004 0.000 3.583 645 K HA -0.174 4.146 4.320 -0.000 0.000 0.287 645 K C 0.129 176.727 176.600 -0.004 0.000 1.269 645 K CA 1.423 57.708 56.287 -0.004 0.000 0.998 645 K CB -2.025 30.473 32.500 -0.004 0.000 1.284 645 K HN 0.692 nan 8.250 nan 0.000 0.472 646 K N 2.074 122.472 120.400 -0.003 0.000 2.414 646 K HA 0.072 4.392 4.320 -0.000 0.000 0.272 646 K C -0.417 176.180 176.600 -0.004 0.000 0.993 646 K CA 0.547 56.832 56.287 -0.003 0.000 0.964 646 K CB 0.416 32.914 32.500 -0.003 0.000 0.925 646 K HN 0.097 nan 8.250 nan 0.000 0.487 647 E N 3.787 123.984 120.200 -0.006 0.000 2.187 647 E HA 0.339 4.689 4.350 -0.000 0.000 0.268 647 E C -0.690 175.904 176.600 -0.010 0.000 0.896 647 E CA -0.698 55.696 56.400 -0.009 0.000 0.766 647 E CB 1.361 31.054 29.700 -0.013 0.000 1.142 647 E HN 0.514 nan 8.360 nan 0.000 0.408 648 I N -1.688 118.876 120.570 -0.010 0.000 2.892 648 I HA 0.571 4.741 4.170 -0.000 0.000 0.306 648 I C -0.234 175.867 176.117 -0.027 0.000 1.078 648 I CA -0.983 60.312 61.300 -0.008 0.000 1.032 648 I CB 2.183 40.189 38.000 0.011 0.000 1.229 648 I HN 0.179 nan 8.210 nan 0.000 0.435 649 S N 2.438 118.112 115.700 -0.044 0.000 2.580 649 S HA 0.645 5.115 4.470 -0.000 0.000 0.274 649 S C -0.166 174.431 174.600 -0.004 0.000 1.329 649 S CA -0.556 57.565 58.200 -0.132 0.000 1.036 649 S CB 1.403 64.394 63.200 -0.349 0.000 0.919 649 S HN 0.653 nan 8.310 nan 0.000 0.515 650 V N -0.785 119.125 119.914 -0.007 0.000 3.114 650 V HA 0.964 5.084 4.120 -0.000 0.000 0.308 650 V C -0.405 175.789 176.094 0.166 0.000 1.168 650 V CA -1.427 60.937 62.300 0.107 0.000 1.015 650 V CB 1.354 33.215 31.823 0.062 0.000 1.050 650 V HN 0.922 nan 8.190 nan 0.000 0.433 651 A N 3.183 126.123 122.820 0.200 0.000 2.310 651 A HA 0.918 5.238 4.320 -0.000 0.000 0.299 651 A C -0.509 177.147 177.584 0.119 0.000 1.147 651 A CA -0.544 51.601 52.037 0.179 0.000 0.818 651 A CB 0.301 19.391 19.000 0.149 0.000 1.096 651 A HN 0.938 nan 8.150 nan 0.000 0.495 652 I N 1.605 122.243 120.570 0.114 0.000 2.533 652 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 652 I C -0.232 175.964 176.117 0.132 0.000 1.056 652 I CA -0.335 61.028 61.300 0.106 0.000 1.057 652 I CB 2.350 40.402 38.000 0.086 0.000 1.240 652 I HN 0.587 nan 8.210 nan 0.000 0.423 653 K N 3.653 124.157 120.400 0.174 0.000 2.371 653 K HA 0.680 5.000 4.320 -0.000 0.000 0.251 653 K C -0.750 176.047 176.600 0.328 0.000 0.934 653 K CA -0.744 55.697 56.287 0.257 0.000 0.798 653 K CB 2.660 35.367 32.500 0.344 0.000 1.204 653 K HN 0.730 nan 8.250 nan 0.000 0.427 654 T N -0.743 113.928 114.554 0.194 0.000 2.932 654 T HA 0.479 4.829 4.350 -0.000 0.000 0.289 654 T C -0.678 173.850 174.700 -0.287 0.000 1.039 654 T CA -0.974 61.154 62.100 0.046 0.000 1.024 654 T CB 1.200 70.080 68.868 0.021 0.000 1.090 654 T HN 0.298 nan 8.240 nan 0.000 0.496 655 L N 2.581 123.475 121.223 -0.548 0.000 2.292 655 L HA 0.435 4.775 4.340 -0.000 0.000 0.284 655 L C 0.538 177.269 176.870 -0.232 0.000 1.065 655 L CA -0.562 53.840 54.840 -0.730 0.000 0.806 655 L CB 0.553 42.049 42.059 -0.938 0.000 1.175 655 L HN 0.887 nan 8.230 nan 0.000 0.431 656 K N 3.785 124.127 120.400 -0.097 0.000 2.518 656 K HA 0.178 4.498 4.320 -0.000 0.000 0.276 656 K C -0.567 176.110 176.600 0.127 0.000 0.974 656 K CA -0.671 55.632 56.287 0.027 0.000 0.986 656 K CB 0.058 32.587 32.500 0.047 0.000 0.901 656 K HN 0.398 nan 8.250 nan 0.000 0.497 657 V N 2.199 122.166 119.914 0.088 0.000 2.673 657 V HA 0.150 4.270 4.120 -0.000 0.000 0.303 657 V C 1.477 177.596 176.094 0.042 0.000 1.046 657 V CA 1.133 63.484 62.300 0.086 0.000 1.126 657 V CB 0.204 32.051 31.823 0.040 0.000 0.934 657 V HN 1.103 nan 8.190 nan 0.000 0.487 658 G N 3.457 112.222 108.800 -0.059 0.000 2.160 658 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 658 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 658 G C -0.081 174.726 174.900 -0.155 0.000 1.008 658 G CA 0.290 45.297 45.100 -0.157 0.000 0.724 658 G HN 1.346 nan 8.290 nan 0.000 0.514 659 Y N 0.700 120.995 120.300 -0.009 0.000 2.652 659 Y HA 0.496 5.046 4.550 0.000 0.000 0.344 659 Y C 1.038 176.946 175.900 0.014 0.000 1.254 659 Y CA -0.458 57.643 58.100 0.002 0.000 1.480 659 Y CB -0.031 38.414 38.460 -0.025 0.000 1.345 659 Y HN 0.506 nan 8.280 nan 0.000 0.617 660 T N -0.751 113.915 114.554 0.187 0.000 2.874 660 T HA 0.194 4.544 4.350 -0.000 0.000 0.281 660 T C 0.746 175.592 174.700 0.243 0.000 0.994 660 T CA -0.661 61.514 62.100 0.127 0.000 1.015 660 T CB 1.311 70.242 68.868 0.105 0.000 1.028 660 T HN 0.742 nan 8.240 nan 0.000 0.523 661 E N 0.495 120.791 120.200 0.160 0.000 2.110 661 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 661 E C 1.910 178.591 176.600 0.134 0.000 0.988 661 E CA 1.137 57.636 56.400 0.165 0.000 0.804 661 E CB -0.221 29.540 29.700 0.102 0.000 0.745 661 E HN 0.788 nan 8.360 nan 0.000 0.458 662 K N 0.774 121.247 120.400 0.122 0.000 2.057 662 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 662 K C 2.108 178.792 176.600 0.141 0.000 1.049 662 K CA 1.216 57.574 56.287 0.118 0.000 0.931 662 K CB 0.063 32.632 32.500 0.115 0.000 0.714 662 K HN 0.089 nan 8.250 nan 0.000 0.440 663 Q N -0.021 119.893 119.800 0.189 0.000 2.084 663 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 663 Q C 2.241 178.240 176.000 -0.002 0.000 0.978 663 Q CA 1.540 57.478 55.803 0.224 0.000 0.844 663 Q CB -0.111 28.823 28.738 0.327 0.000 0.898 663 Q HN 0.257 nan 8.270 nan 0.000 0.426 664 R N 0.779 121.292 120.500 0.022 0.000 2.073 664 R HA -0.126 4.214 4.340 -0.000 0.000 0.234 664 R C 2.188 178.455 176.300 -0.056 0.000 1.134 664 R CA 1.335 57.370 56.100 -0.109 0.000 0.952 664 R CB 0.057 30.285 30.300 -0.120 0.000 0.850 664 R HN 0.145 nan 8.270 nan 0.000 0.433 665 R N 0.179 120.672 120.500 -0.011 0.000 2.073 665 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 665 R C 1.859 178.148 176.300 -0.018 0.000 1.134 665 R CA 1.690 57.784 56.100 -0.010 0.000 0.952 665 R CB -0.303 30.014 30.300 0.029 0.000 0.850 665 R HN 0.335 nan 8.270 nan 0.000 0.433 666 D N 0.176 120.559 120.400 -0.028 0.000 2.117 666 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 666 D C 1.591 177.713 176.300 -0.296 0.000 0.982 666 D CA 0.931 54.897 54.000 -0.057 0.000 0.828 666 D CB -0.277 40.567 40.800 0.073 0.000 0.967 666 D HN 0.067 nan 8.370 nan 0.000 0.464 667 F N 1.369 120.853 119.950 -0.776 0.000 2.075 667 F HA -0.103 4.424 4.527 0.000 0.000 0.297 667 F C 2.134 177.724 175.800 -0.350 0.000 1.113 667 F CA 1.227 58.736 58.000 -0.819 0.000 1.218 667 F CB -0.373 38.173 39.000 -0.756 0.000 0.984 667 F HN -0.131 nan 8.300 nan 0.000 0.472 668 L N -0.354 120.727 121.223 -0.237 0.000 2.217 668 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 668 L C 2.722 179.468 176.870 -0.207 0.000 1.107 668 L CA 0.868 55.548 54.840 -0.267 0.000 0.783 668 L CB -1.445 40.524 42.059 -0.150 0.000 0.919 668 L HN 0.346 nan 8.230 nan 0.000 0.442 669 G N 0.281 109.007 108.800 -0.123 0.000 2.469 669 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.220 669 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.220 669 G C 1.426 176.338 174.900 0.021 0.000 1.136 669 G CA 1.039 46.129 45.100 -0.017 0.000 0.759 669 G HN 0.520 nan 8.290 nan 0.000 0.562 670 E N 0.609 120.783 120.200 -0.043 0.000 2.085 670 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 670 E C 2.648 179.199 176.600 -0.083 0.000 0.994 670 E CA 1.248 57.639 56.400 -0.015 0.000 0.801 670 E CB -0.348 29.325 29.700 -0.045 0.000 0.743 670 E HN 0.342 nan 8.360 nan 0.000 0.453 671 A N 0.893 123.607 122.820 -0.177 0.000 1.930 671 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 671 A C 2.371 179.861 177.584 -0.157 0.000 1.175 671 A CA 1.790 53.722 52.037 -0.175 0.000 0.627 671 A CB -0.761 18.113 19.000 -0.210 0.000 0.815 671 A HN 0.472 nan 8.150 nan 0.000 0.443 672 S N -0.191 115.429 115.700 -0.133 0.000 2.423 672 S HA -0.065 4.405 4.470 -0.000 0.000 0.231 672 S C 1.798 176.260 174.600 -0.230 0.000 1.014 672 S CA 1.309 59.448 58.200 -0.102 0.000 0.965 672 S CB -0.613 62.541 63.200 -0.077 0.000 0.785 672 S HN 0.488 nan 8.310 nan 0.000 0.495 673 I N 0.948 121.395 120.570 -0.205 0.000 2.235 673 I HA -0.036 4.134 4.170 -0.000 0.000 0.241 673 I C 2.766 178.430 176.117 -0.756 0.000 1.085 673 I CA 1.386 62.484 61.300 -0.336 0.000 1.378 673 I CB -0.348 37.607 38.000 -0.075 0.000 1.076 673 I HN 0.308 nan 8.210 nan 0.000 0.415 674 M N 0.974 120.226 119.600 -0.580 0.000 2.144 674 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 674 M C 2.042 178.051 176.300 -0.486 0.000 1.067 674 M CA 2.275 57.211 55.300 -0.607 0.000 1.095 674 M CB -0.463 31.988 32.600 -0.248 0.000 1.365 674 M HN 0.300 nan 8.290 nan 0.000 0.406 675 G N -0.506 108.065 108.800 -0.380 0.000 2.559 675 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 675 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 675 G C 1.205 175.895 174.900 -0.350 0.000 1.126 675 G CA 0.299 45.261 45.100 -0.229 0.000 0.778 675 G HN 0.618 nan 8.290 nan 0.000 0.543 676 Q N -0.875 118.425 119.800 -0.832 0.000 2.435 676 Q HA 0.093 4.433 4.340 -0.000 0.000 0.207 676 Q C -0.330 175.276 176.000 -0.655 0.000 0.956 676 Q CA 0.234 55.431 55.803 -1.009 0.000 0.917 676 Q CB 0.181 28.055 28.738 -1.440 0.000 0.997 676 Q HN 0.466 nan 8.270 nan 0.000 0.497 677 F N 0.316 120.157 119.950 -0.181 0.000 2.469 677 F HA 0.333 4.860 4.527 -0.000 0.000 0.332 677 F C -0.092 175.739 175.800 0.051 0.000 1.103 677 F CA -1.993 56.006 58.000 -0.002 0.000 0.979 677 F CB 1.301 40.219 39.000 -0.137 0.000 1.137 677 F HN -0.255 nan 8.300 nan 0.000 0.463 678 D N 2.000 122.597 120.400 0.328 0.000 2.346 678 D HA 0.177 4.817 4.640 -0.000 0.000 0.255 678 D C -1.506 174.799 176.300 0.008 0.000 1.276 678 D CA -0.047 54.026 54.000 0.122 0.000 0.941 678 D CB 0.263 41.103 40.800 0.068 0.000 1.199 678 D HN 0.601 nan 8.370 nan 0.000 0.537 679 H N 3.466 122.482 119.070 -0.091 0.000 3.038 679 H HA 0.277 4.833 4.556 0.000 0.000 0.362 679 H C -2.248 173.025 175.328 -0.092 0.000 1.167 679 H CA -1.329 54.598 56.048 -0.202 0.000 1.197 679 H CB 2.667 32.264 29.762 -0.274 0.000 1.840 679 H HN 0.077 nan 8.280 nan 0.000 0.540 680 P HA -0.033 nan 4.420 nan 0.000 0.225 680 P C -0.045 177.271 177.300 0.025 0.000 1.148 680 P CA 0.942 63.950 63.100 -0.153 0.000 0.779 680 P CB 0.376 31.930 31.700 -0.244 0.000 0.780 681 N N -0.687 118.183 118.700 0.284 0.000 2.273 681 N HA 0.249 4.989 4.740 -0.000 0.000 0.231 681 N C -0.064 175.538 175.510 0.154 0.000 1.134 681 N CA -0.081 53.093 53.050 0.206 0.000 0.856 681 N CB 0.236 38.834 38.487 0.184 0.000 1.068 681 N HN 0.153 nan 8.380 nan 0.000 0.510 682 I N 0.856 121.539 120.570 0.188 0.000 2.498 682 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 682 I C -0.245 175.973 176.117 0.168 0.000 1.032 682 I CA -1.003 60.401 61.300 0.174 0.000 1.073 682 I CB 2.006 40.104 38.000 0.162 0.000 1.251 682 I HN -0.109 nan 8.210 nan 0.000 0.426 683 I N 5.194 125.884 120.570 0.200 0.000 2.741 683 I HA -0.022 4.148 4.170 -0.000 0.000 0.288 683 I C 0.835 177.027 176.117 0.125 0.000 1.192 683 I CA 0.542 61.930 61.300 0.147 0.000 1.426 683 I CB -0.061 38.036 38.000 0.162 0.000 1.367 683 I HN 0.634 nan 8.210 nan 0.000 0.563 684 R N 5.798 126.346 120.500 0.079 0.000 2.340 684 R HA 0.249 4.589 4.340 -0.000 0.000 0.300 684 R C -0.689 175.636 176.300 0.041 0.000 1.069 684 R CA -0.724 55.409 56.100 0.055 0.000 0.984 684 R CB 0.686 31.011 30.300 0.041 0.000 1.003 684 R HN 0.433 nan 8.270 nan 0.000 0.459 685 L N 4.733 125.967 121.223 0.018 0.000 2.278 685 L HA 0.162 4.502 4.340 -0.000 0.000 0.287 685 L C 0.691 177.567 176.870 0.010 0.000 1.072 685 L CA 0.405 55.246 54.840 0.002 0.000 0.819 685 L CB 1.255 43.294 42.059 -0.033 0.000 1.176 685 L HN 0.746 nan 8.230 nan 0.000 0.435 686 E N 3.758 123.968 120.200 0.017 0.000 2.158 686 E HA 0.238 4.588 4.350 -0.000 0.000 0.191 686 E C 0.742 177.351 176.600 0.016 0.000 0.982 686 E CA 0.837 57.249 56.400 0.019 0.000 0.823 686 E CB 0.229 29.945 29.700 0.027 0.000 0.766 686 E HN 0.871 nan 8.360 nan 0.000 0.468 687 G N -0.406 108.401 108.800 0.011 0.000 2.343 687 G HA2 0.285 4.245 3.960 -0.000 0.000 0.289 687 G HA3 0.285 4.245 3.960 -0.000 0.000 0.289 687 G C -1.259 173.644 174.900 0.006 0.000 1.295 687 G CA -0.334 44.774 45.100 0.014 0.000 0.869 687 G HN 0.177 nan 8.290 nan 0.000 0.522 688 V N -2.769 117.155 119.914 0.018 0.000 3.001 688 V HA 0.923 5.043 4.120 -0.000 0.000 0.314 688 V C -0.538 175.587 176.094 0.051 0.000 1.099 688 V CA -1.139 61.169 62.300 0.012 0.000 0.989 688 V CB 1.761 33.559 31.823 -0.042 0.000 1.040 688 V HN 1.145 nan 8.190 nan 0.000 0.434 689 V N 2.756 122.703 119.914 0.055 0.000 2.378 689 V HA 0.539 4.659 4.120 -0.000 0.000 0.288 689 V C 0.976 177.107 176.094 0.062 0.000 1.016 689 V CA 0.565 62.904 62.300 0.064 0.000 0.840 689 V CB 1.033 32.890 31.823 0.056 0.000 0.994 689 V HN 1.214 nan 8.190 nan 0.000 0.431 690 T N 0.200 114.800 114.554 0.077 0.000 2.954 690 T HA 0.147 4.497 4.350 -0.000 0.000 0.252 690 T C 1.096 175.837 174.700 0.069 0.000 0.983 690 T CA -0.200 61.936 62.100 0.060 0.000 0.941 690 T CB 0.095 68.992 68.868 0.050 0.000 1.141 690 T HN 0.451 nan 8.240 nan 0.000 0.500 691 K N 2.260 122.705 120.400 0.075 0.000 2.487 691 K HA 0.212 4.532 4.320 -0.000 0.000 0.192 691 K C 0.465 177.092 176.600 0.045 0.000 1.027 691 K CA 0.269 56.590 56.287 0.057 0.000 1.054 691 K CB 0.155 32.679 32.500 0.041 0.000 0.824 691 K HN 0.573 nan 8.250 nan 0.000 0.510 692 S N 0.050 115.777 115.700 0.046 0.000 2.618 692 S HA 0.505 4.975 4.470 -0.000 0.000 0.277 692 S C -1.152 173.477 174.600 0.048 0.000 1.138 692 S CA -1.153 57.073 58.200 0.043 0.000 0.844 692 S CB 2.233 65.454 63.200 0.035 0.000 1.127 692 S HN -0.050 nan 8.310 nan 0.000 0.474 693 K N 0.828 121.260 120.400 0.053 0.000 2.316 693 K HA 0.665 4.985 4.320 -0.000 0.000 0.251 693 K C -2.796 173.834 176.600 0.051 0.000 0.934 693 K CA -1.842 54.482 56.287 0.061 0.000 0.802 693 K CB 1.058 33.620 32.500 0.104 0.000 1.171 693 K HN 0.473 nan 8.250 nan 0.000 0.426 694 P HA 0.076 nan 4.420 nan 0.000 0.271 694 P C -0.746 176.561 177.300 0.013 0.000 1.218 694 P CA -0.594 62.523 63.100 0.028 0.000 0.780 694 P CB 0.491 32.200 31.700 0.016 0.000 0.901 695 V N 3.453 123.344 119.914 -0.038 0.000 2.740 695 V HA 0.136 4.256 4.120 -0.000 0.000 0.303 695 V C 0.528 176.681 176.094 0.098 0.000 1.054 695 V CA 0.527 62.826 62.300 -0.002 0.000 1.106 695 V CB -0.003 31.763 31.823 -0.095 0.000 0.957 695 V HN 0.516 nan 8.190 nan 0.000 0.486 696 M N 5.073 124.771 119.600 0.163 0.000 2.518 696 M HA 0.600 5.080 4.480 -0.000 0.000 0.300 696 M C -1.189 175.213 176.300 0.169 0.000 1.175 696 M CA -0.424 55.001 55.300 0.208 0.000 0.890 696 M CB 2.673 35.342 32.600 0.116 0.000 1.710 696 M HN 0.378 nan 8.290 nan 0.000 0.453 697 I N 2.125 122.781 120.570 0.144 0.000 2.406 697 I HA 0.509 4.679 4.170 -0.000 0.000 0.290 697 I C -1.004 175.128 176.117 0.026 0.000 0.999 697 I CA -0.976 60.307 61.300 -0.028 0.000 1.124 697 I CB 2.037 39.880 38.000 -0.262 0.000 1.289 697 I HN 0.301 nan 8.210 nan 0.000 0.441 698 V N 4.926 124.850 119.914 0.017 0.000 2.409 698 V HA 0.569 4.689 4.120 -0.000 0.000 0.291 698 V C 0.125 176.239 176.094 0.034 0.000 1.020 698 V CA -0.386 61.937 62.300 0.039 0.000 0.848 698 V CB 1.699 33.545 31.823 0.040 0.000 0.990 698 V HN 0.896 nan 8.190 nan 0.000 0.430 699 T N 0.446 115.032 114.554 0.053 0.000 2.887 699 T HA 0.623 4.973 4.350 -0.000 0.000 0.292 699 T C -0.374 174.373 174.700 0.078 0.000 1.087 699 T CA -0.866 61.268 62.100 0.056 0.000 1.009 699 T CB 1.944 70.846 68.868 0.057 0.000 1.203 699 T HN 0.824 nan 8.240 nan 0.000 0.518 700 E N 0.615 120.858 120.200 0.072 0.000 2.392 700 E HA 0.093 4.443 4.350 -0.000 0.000 0.264 700 E C -1.122 175.546 176.600 0.114 0.000 1.024 700 E CA -0.764 55.688 56.400 0.087 0.000 0.903 700 E CB 0.325 30.061 29.700 0.060 0.000 0.963 700 E HN 0.646 nan 8.360 nan 0.000 0.432 701 Y N 3.955 124.261 120.300 0.011 0.000 2.359 701 Y HA 0.203 4.753 4.550 -0.000 0.000 0.330 701 Y C -0.502 175.397 175.900 -0.003 0.000 1.143 701 Y CA -0.465 57.641 58.100 0.009 0.000 1.318 701 Y CB 0.883 39.349 38.460 0.009 0.000 1.234 701 Y HN 0.480 nan 8.280 nan 0.000 0.522 702 M N 6.475 125.641 119.600 -0.723 0.000 2.007 702 M HA 0.134 4.614 4.480 -0.000 0.000 0.285 702 M C 0.723 176.578 176.300 -0.742 0.000 0.893 702 M CA -0.339 54.639 55.300 -0.537 0.000 0.925 702 M CB 1.216 33.650 32.600 -0.277 0.000 1.568 702 M HN 0.899 nan 8.290 nan 0.000 0.414 703 E N 2.657 122.448 120.200 -0.681 0.000 2.160 703 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 703 E C 0.582 177.048 176.600 -0.223 0.000 0.991 703 E CA 1.766 57.902 56.400 -0.440 0.000 0.810 703 E CB 0.343 30.002 29.700 -0.068 0.000 0.742 703 E HN 0.731 nan 8.360 nan 0.000 0.466 704 N N -0.405 118.135 118.700 -0.267 0.000 2.280 704 N HA 0.152 4.892 4.740 -0.000 0.000 0.192 704 N C 0.387 175.791 175.510 -0.176 0.000 1.109 704 N CA 0.056 52.950 53.050 -0.260 0.000 0.855 704 N CB 1.041 39.102 38.487 -0.711 0.000 0.974 704 N HN 0.289 nan 8.380 nan 0.000 0.482 705 G N 0.467 109.166 108.800 -0.167 0.000 2.569 705 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.259 705 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.259 705 G C -0.389 174.477 174.900 -0.056 0.000 1.263 705 G CA -0.503 44.550 45.100 -0.077 0.000 0.928 705 G HN 0.213 nan 8.290 nan 0.000 0.572 706 S N 0.009 115.714 115.700 0.007 0.000 2.564 706 S HA 0.303 4.773 4.470 -0.000 0.000 0.278 706 S C 1.507 176.150 174.600 0.072 0.000 1.333 706 S CA 0.159 58.369 58.200 0.017 0.000 1.048 706 S CB 1.466 64.682 63.200 0.026 0.000 0.900 706 S HN 1.165 nan 8.310 nan 0.000 0.505 707 L N 3.334 124.585 121.223 0.047 0.000 2.093 707 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 707 L C 2.114 179.089 176.870 0.174 0.000 1.085 707 L CA 1.928 56.830 54.840 0.104 0.000 0.755 707 L CB -0.733 41.345 42.059 0.031 0.000 0.904 707 L HN 0.847 nan 8.230 nan 0.000 0.435 708 D N -1.177 119.298 120.400 0.125 0.000 2.097 708 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 708 D C 1.947 178.344 176.300 0.160 0.000 0.984 708 D CA 1.699 55.784 54.000 0.141 0.000 0.826 708 D CB -0.763 40.118 40.800 0.135 0.000 0.973 708 D HN 0.520 nan 8.370 nan 0.000 0.460 709 S N -0.154 115.638 115.700 0.153 0.000 2.383 709 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 709 S C 2.066 176.783 174.600 0.195 0.000 1.026 709 S CA 0.530 58.816 58.200 0.144 0.000 0.981 709 S CB -1.151 62.120 63.200 0.119 0.000 0.818 709 S HN 0.278 nan 8.310 nan 0.000 0.472 710 F N 2.667 122.685 119.950 0.113 0.000 2.102 710 F HA 0.058 4.585 4.527 -0.000 0.000 0.298 710 F C 1.959 177.945 175.800 0.311 0.000 1.105 710 F CA 1.296 59.415 58.000 0.199 0.000 1.239 710 F CB -0.437 38.665 39.000 0.169 0.000 0.991 710 F HN 0.131 nan 8.300 nan 0.000 0.474 711 L N -0.140 121.245 121.223 0.270 0.000 2.141 711 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 711 L C 2.592 179.586 176.870 0.206 0.000 1.094 711 L CA 1.106 56.104 54.840 0.264 0.000 0.763 711 L CB -0.645 41.552 42.059 0.231 0.000 0.908 711 L HN 0.069 nan 8.230 nan 0.000 0.437 712 R N 0.369 120.941 120.500 0.119 0.000 2.152 712 R HA -0.153 4.187 4.340 -0.000 0.000 0.232 712 R C 2.040 178.297 176.300 -0.073 0.000 1.117 712 R CA 1.059 57.190 56.100 0.052 0.000 0.981 712 R CB -0.136 30.198 30.300 0.056 0.000 0.870 712 R HN 0.356 nan 8.270 nan 0.000 0.451 713 K N -0.570 119.720 120.400 -0.183 0.000 2.432 713 K HA -0.033 4.287 4.320 -0.000 0.000 0.196 713 K C 0.396 176.556 176.600 -0.733 0.000 1.038 713 K CA 0.682 56.699 56.287 -0.451 0.000 0.986 713 K CB 0.269 32.429 32.500 -0.566 0.000 0.782 713 K HN 0.268 nan 8.250 nan 0.000 0.485 714 H N 0.045 118.992 119.070 -0.205 0.000 2.676 714 H HA 0.081 4.637 4.556 0.000 0.000 0.238 714 H C -0.998 174.114 175.328 -0.360 0.000 1.276 714 H CA -0.883 54.969 56.048 -0.326 0.000 0.983 714 H CB -0.135 29.325 29.762 -0.504 0.000 2.000 714 H HN 0.114 nan 8.280 nan 0.000 0.584 715 D N 1.044 121.263 120.400 -0.303 0.000 2.520 715 D HA 0.131 4.771 4.640 -0.000 0.000 0.243 715 D C 1.068 176.845 176.300 -0.872 0.000 1.160 715 D CA 1.129 54.760 54.000 -0.615 0.000 0.877 715 D CB 0.477 41.081 40.800 -0.327 0.000 1.150 715 D HN 0.505 nan 8.370 nan 0.000 0.494 716 A N 3.595 125.389 122.820 -1.710 0.000 2.847 716 A HA -0.305 4.015 4.320 -0.000 0.000 0.263 716 A C 1.283 178.610 177.584 -0.428 0.000 1.391 716 A CA 1.667 53.184 52.037 -0.868 0.000 0.866 716 A CB -2.140 16.601 19.000 -0.432 0.000 1.057 716 A HN 0.747 nan 8.150 nan 0.000 0.673 717 Q N -2.000 117.525 119.800 -0.458 0.000 2.319 717 Q HA 0.371 4.711 4.340 -0.000 0.000 0.209 717 Q C -0.243 175.505 176.000 -0.420 0.000 0.884 717 Q CA 0.179 55.730 55.803 -0.420 0.000 0.938 717 Q CB 0.410 28.820 28.738 -0.546 0.000 1.098 717 Q HN 0.737 nan 8.270 nan 0.000 0.517 718 F N 0.577 120.645 119.950 0.196 0.000 2.483 718 F HA 0.271 4.798 4.527 -0.000 0.000 0.329 718 F C 0.976 176.854 175.800 0.129 0.000 1.064 718 F CA -1.290 56.800 58.000 0.151 0.000 0.986 718 F CB 0.951 40.045 39.000 0.158 0.000 1.218 718 F HN -0.214 nan 8.300 nan 0.000 0.484 719 T N -1.771 112.959 114.554 0.294 0.000 2.868 719 T HA 0.274 4.624 4.350 -0.000 0.000 0.292 719 T C 1.035 175.822 174.700 0.144 0.000 1.028 719 T CA -0.738 61.462 62.100 0.167 0.000 1.059 719 T CB 1.034 69.971 68.868 0.113 0.000 0.991 719 T HN 0.326 nan 8.240 nan 0.000 0.531 720 V N 1.734 121.705 119.914 0.096 0.000 2.392 720 V HA -0.136 3.984 4.120 -0.000 0.000 0.249 720 V C 2.603 178.719 176.094 0.037 0.000 1.059 720 V CA 1.323 63.659 62.300 0.060 0.000 1.051 720 V CB -0.871 30.979 31.823 0.044 0.000 0.658 720 V HN 0.794 nan 8.190 nan 0.000 0.455 721 I N -0.144 120.449 120.570 0.039 0.000 2.286 721 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 721 I C 2.588 178.711 176.117 0.010 0.000 1.115 721 I CA 1.668 62.981 61.300 0.022 0.000 1.392 721 I CB -0.972 37.042 38.000 0.023 0.000 1.065 721 I HN 0.473 nan 8.210 nan 0.000 0.418 722 Q N 0.341 120.154 119.800 0.023 0.000 2.050 722 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 722 Q C 2.440 178.392 176.000 -0.080 0.000 0.980 722 Q CA 1.300 57.089 55.803 -0.024 0.000 0.840 722 Q CB -0.113 28.628 28.738 0.004 0.000 0.898 722 Q HN 0.481 nan 8.270 nan 0.000 0.424 723 L N -0.154 121.036 121.223 -0.055 0.000 2.042 723 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 723 L C 2.356 179.185 176.870 -0.067 0.000 1.076 723 L CA 0.830 55.612 54.840 -0.098 0.000 0.749 723 L CB -0.542 41.457 42.059 -0.101 0.000 0.893 723 L HN 0.105 nan 8.230 nan 0.000 0.432 724 V N 0.239 120.134 119.914 -0.032 0.000 2.407 724 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 724 V C 2.617 178.706 176.094 -0.008 0.000 1.055 724 V CA 1.889 64.182 62.300 -0.010 0.000 1.049 724 V CB -1.166 30.658 31.823 0.002 0.000 0.662 724 V HN 0.577 nan 8.190 nan 0.000 0.455 725 G N -0.558 108.228 108.800 -0.024 0.000 2.418 725 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 725 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 725 G C 1.614 176.494 174.900 -0.033 0.000 1.158 725 G CA 1.110 46.194 45.100 -0.026 0.000 0.771 725 G HN 0.429 nan 8.290 nan 0.000 0.545 726 M N -0.132 119.431 119.600 -0.062 0.000 2.080 726 M HA 0.027 4.507 4.480 -0.000 0.000 0.260 726 M C 2.595 178.886 176.300 -0.013 0.000 1.068 726 M CA 1.188 56.448 55.300 -0.067 0.000 1.109 726 M CB -0.454 32.080 32.600 -0.110 0.000 1.342 726 M HN 0.133 nan 8.290 nan 0.000 0.405 727 L N -0.724 120.502 121.223 0.006 0.000 2.083 727 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 727 L C 2.834 179.805 176.870 0.169 0.000 1.083 727 L CA 1.026 55.920 54.840 0.089 0.000 0.752 727 L CB -0.673 41.428 42.059 0.070 0.000 0.899 727 L HN 0.309 nan 8.230 nan 0.000 0.433 728 R N 0.526 121.079 120.500 0.088 0.000 2.081 728 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 728 R C 2.136 178.468 176.300 0.054 0.000 1.131 728 R CA 1.647 57.787 56.100 0.066 0.000 0.960 728 R CB -0.730 29.590 30.300 0.033 0.000 0.856 728 R HN 0.411 nan 8.270 nan 0.000 0.436 729 G N 1.205 110.029 108.800 0.039 0.000 2.446 729 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 729 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 729 G C 1.698 176.624 174.900 0.042 0.000 1.168 729 G CA 0.896 46.017 45.100 0.034 0.000 0.771 729 G HN 0.316 nan 8.290 nan 0.000 0.551 730 I N 1.483 122.093 120.570 0.068 0.000 2.163 730 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 730 I C 3.301 179.449 176.117 0.052 0.000 1.085 730 I CA 1.097 62.450 61.300 0.088 0.000 1.347 730 I CB -0.260 37.847 38.000 0.178 0.000 1.044 730 I HN 0.241 nan 8.210 nan 0.000 0.408 731 A N -0.388 122.484 122.820 0.087 0.000 1.933 731 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 731 A C 2.488 179.966 177.584 -0.176 0.000 1.175 731 A CA 2.218 54.153 52.037 -0.170 0.000 0.628 731 A CB -0.748 18.135 19.000 -0.195 0.000 0.814 731 A HN 0.404 nan 8.150 nan 0.000 0.444 732 S N -0.699 114.962 115.700 -0.066 0.000 2.355 732 S HA -0.011 4.459 4.470 -0.000 0.000 0.222 732 S C 2.067 176.552 174.600 -0.191 0.000 1.031 732 S CA 1.647 59.832 58.200 -0.025 0.000 0.993 732 S CB -0.681 62.587 63.200 0.113 0.000 0.859 732 S HN 0.686 nan 8.310 nan 0.000 0.453 733 G N 1.703 110.381 108.800 -0.203 0.000 2.446 733 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 733 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 733 G C 1.457 176.095 174.900 -0.436 0.000 1.168 733 G CA 1.089 45.959 45.100 -0.384 0.000 0.771 733 G HN 0.416 nan 8.290 nan 0.000 0.551 734 M N 0.521 119.820 119.600 -0.501 0.000 2.213 734 M HA 0.044 4.524 4.480 -0.000 0.000 0.263 734 M C 2.312 178.127 176.300 -0.808 0.000 1.062 734 M CA 0.828 55.618 55.300 -0.850 0.000 1.105 734 M CB -0.798 30.860 32.600 -1.569 0.000 1.385 734 M HN 0.173 nan 8.290 nan 0.000 0.417 735 K N -0.296 119.791 120.400 -0.521 0.000 2.057 735 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 735 K C 2.060 178.591 176.600 -0.115 0.000 1.049 735 K CA 1.436 57.623 56.287 -0.166 0.000 0.931 735 K CB -0.506 31.979 32.500 -0.025 0.000 0.714 735 K HN 0.304 nan 8.250 nan 0.000 0.440 736 Y N 1.605 121.698 120.300 -0.345 0.000 2.163 736 Y HA -0.135 4.415 4.550 0.001 0.000 0.288 736 Y C 2.111 177.847 175.900 -0.273 0.000 1.136 736 Y CA 1.350 59.269 58.100 -0.302 0.000 1.147 736 Y CB -0.370 37.784 38.460 -0.511 0.000 0.987 736 Y HN -0.036 nan 8.280 nan 0.000 0.509 737 L N -0.484 120.470 121.223 -0.447 0.000 2.046 737 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 737 L C 2.628 179.358 176.870 -0.234 0.000 1.077 737 L CA 1.763 56.299 54.840 -0.507 0.000 0.747 737 L CB -0.969 40.873 42.059 -0.362 0.000 0.896 737 L HN 0.327 nan 8.230 nan 0.000 0.432 738 S N -1.175 114.435 115.700 -0.149 0.000 2.383 738 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 738 S C 1.547 176.139 174.600 -0.013 0.000 1.026 738 S CA 1.166 59.365 58.200 -0.001 0.000 0.981 738 S CB -0.420 62.869 63.200 0.150 0.000 0.818 738 S HN 0.327 nan 8.310 nan 0.000 0.472 739 D N 1.398 121.757 120.400 -0.068 0.000 2.182 739 D HA 0.013 4.653 4.640 -0.000 0.000 0.201 739 D C 1.653 177.903 176.300 -0.083 0.000 0.986 739 D CA 0.990 54.958 54.000 -0.053 0.000 0.847 739 D CB -0.224 40.551 40.800 -0.040 0.000 0.942 739 D HN 0.336 nan 8.370 nan 0.000 0.467 740 M N -1.039 118.456 119.600 -0.176 0.000 2.618 740 M HA 0.159 4.639 4.480 -0.000 0.000 0.240 740 M C 1.224 177.589 176.300 0.108 0.000 1.123 740 M CA 0.542 55.802 55.300 -0.068 0.000 1.060 740 M CB -0.085 32.455 32.600 -0.100 0.000 1.535 740 M HN 0.130 nan 8.290 nan 0.000 0.507 741 G N 0.739 109.588 108.800 0.083 0.000 2.136 741 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.242 741 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.242 741 G C -0.220 174.774 174.900 0.156 0.000 0.989 741 G CA -0.038 45.138 45.100 0.128 0.000 0.682 741 G HN 0.533 nan 8.290 nan 0.000 0.522 742 Y N 0.747 121.009 120.300 -0.063 0.000 2.327 742 Y HA 0.551 5.101 4.550 0.000 0.000 0.336 742 Y C 0.228 176.060 175.900 -0.113 0.000 1.035 742 Y CA -0.858 57.109 58.100 -0.223 0.000 1.165 742 Y CB 1.506 39.738 38.460 -0.379 0.000 1.181 742 Y HN 0.153 nan 8.280 nan 0.000 0.494 743 V N 6.914 126.468 119.914 -0.600 0.000 2.370 743 V HA 0.076 4.196 4.120 -0.000 0.000 0.279 743 V C 1.024 176.720 176.094 -0.665 0.000 1.029 743 V CA -0.497 61.572 62.300 -0.385 0.000 0.870 743 V CB 0.998 32.722 31.823 -0.165 0.000 0.984 743 V HN 0.923 nan 8.190 nan 0.000 0.451 744 H N 5.321 124.183 119.070 -0.346 0.000 2.307 744 H HA -0.016 4.540 4.556 -0.000 0.000 0.303 744 H C 1.549 176.761 175.328 -0.193 0.000 1.073 744 H CA 2.108 58.041 56.048 -0.191 0.000 1.338 744 H CB 0.385 30.143 29.762 -0.007 0.000 1.389 744 H HN 0.738 nan 8.280 nan 0.000 0.503 745 R N -0.998 119.556 120.500 0.090 0.000 3.749 745 R HA -0.180 4.160 4.340 -0.000 0.000 0.476 745 R C -0.232 176.156 176.300 0.148 0.000 0.814 745 R CA 1.347 57.468 56.100 0.036 0.000 1.494 745 R CB -1.524 28.550 30.300 -0.376 0.000 2.164 745 R HN 0.320 nan 8.270 nan 0.000 0.473 746 D N 0.389 120.981 120.400 0.319 0.000 2.837 746 D HA 0.153 4.793 4.640 -0.000 0.000 0.340 746 D C -1.001 175.320 176.300 0.035 0.000 1.451 746 D CA -0.416 53.686 54.000 0.169 0.000 0.798 746 D CB 0.386 41.227 40.800 0.068 0.000 1.169 746 D HN 0.043 nan 8.370 nan 0.000 0.449 747 L N 1.629 122.829 121.223 -0.039 0.000 2.369 747 L HA 0.630 4.970 4.340 -0.000 0.000 0.279 747 L C -0.588 176.200 176.870 -0.136 0.000 1.108 747 L CA 0.123 54.807 54.840 -0.261 0.000 0.852 747 L CB 0.215 42.210 42.059 -0.108 0.000 1.169 747 L HN 0.145 nan 8.230 nan 0.000 0.452 748 A N 4.007 126.661 122.820 -0.275 0.000 2.612 748 A HA 0.716 5.036 4.320 -0.000 0.000 0.293 748 A C 0.528 178.004 177.584 -0.180 0.000 1.075 748 A CA -0.165 51.639 52.037 -0.389 0.000 0.680 748 A CB 0.665 18.950 19.000 -1.192 0.000 1.279 748 A HN 1.013 nan 8.150 nan 0.000 0.411 749 A N 0.811 123.633 122.820 0.004 0.000 1.978 749 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 749 A C 1.941 179.504 177.584 -0.035 0.000 1.170 749 A CA 1.970 54.017 52.037 0.016 0.000 0.636 749 A CB -0.598 18.466 19.000 0.106 0.000 0.810 749 A HN 1.070 nan 8.150 nan 0.000 0.448 750 R N -0.786 119.663 120.500 -0.085 0.000 2.193 750 R HA -0.032 4.308 4.340 -0.000 0.000 0.229 750 R C 0.349 176.584 176.300 -0.107 0.000 1.110 750 R CA 1.530 57.579 56.100 -0.084 0.000 0.988 750 R CB -0.433 29.797 30.300 -0.117 0.000 0.871 750 R HN 0.332 nan 8.270 nan 0.000 0.458 751 N N 0.462 119.068 118.700 -0.157 0.000 2.235 751 N HA 0.158 4.898 4.740 -0.000 0.000 0.209 751 N C -0.633 174.792 175.510 -0.142 0.000 1.122 751 N CA 0.148 53.109 53.050 -0.148 0.000 0.845 751 N CB 0.589 38.970 38.487 -0.176 0.000 1.004 751 N HN 0.141 nan 8.380 nan 0.000 0.499 752 I N 1.486 121.990 120.570 -0.110 0.000 2.412 752 I HA 0.368 4.538 4.170 -0.000 0.000 0.296 752 I C 0.250 176.324 176.117 -0.071 0.000 0.987 752 I CA -0.616 60.629 61.300 -0.091 0.000 1.180 752 I CB 1.562 39.516 38.000 -0.076 0.000 1.340 752 I HN -0.226 nan 8.210 nan 0.000 0.455 753 L N 6.198 127.377 121.223 -0.075 0.000 2.322 753 L HA 0.645 4.985 4.340 -0.000 0.000 0.269 753 L C -0.422 176.369 176.870 -0.131 0.000 1.012 753 L CA -0.802 53.982 54.840 -0.093 0.000 0.815 753 L CB 2.769 44.777 42.059 -0.084 0.000 1.295 753 L HN 0.466 nan 8.230 nan 0.000 0.438 754 I N 1.802 122.252 120.570 -0.201 0.000 2.533 754 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 754 I C -0.891 175.035 176.117 -0.318 0.000 1.056 754 I CA -0.478 60.657 61.300 -0.276 0.000 1.057 754 I CB 1.864 39.630 38.000 -0.389 0.000 1.240 754 I HN 0.773 nan 8.210 nan 0.000 0.423 755 N N 3.825 122.373 118.700 -0.255 0.000 2.566 755 N HA 0.216 4.956 4.740 -0.000 0.000 0.299 755 N C 0.816 176.201 175.510 -0.207 0.000 1.277 755 N CA 0.051 52.970 53.050 -0.219 0.000 0.965 755 N CB 0.572 38.977 38.487 -0.136 0.000 1.142 755 N HN 0.566 nan 8.380 nan 0.000 0.596 756 S N -1.061 114.567 115.700 -0.119 0.000 2.440 756 S HA -0.148 4.322 4.470 -0.000 0.000 0.238 756 S C 0.634 175.197 174.600 -0.062 0.000 1.010 756 S CA 1.107 59.267 58.200 -0.067 0.000 0.972 756 S CB -0.932 62.272 63.200 0.006 0.000 0.774 756 S HN 0.692 nan 8.310 nan 0.000 0.501 757 N N 1.057 119.713 118.700 -0.073 0.000 2.235 757 N HA 0.467 5.207 4.740 -0.000 0.000 0.209 757 N C -0.266 175.188 175.510 -0.094 0.000 1.122 757 N CA 0.235 53.249 53.050 -0.059 0.000 0.845 757 N CB 0.193 38.655 38.487 -0.042 0.000 1.004 757 N HN 0.237 nan 8.380 nan 0.000 0.499 758 L N -1.205 119.925 121.223 -0.156 0.000 4.560 758 L HA -0.191 4.149 4.340 -0.000 0.000 0.415 758 L C -0.638 176.127 176.870 -0.175 0.000 1.123 758 L CA -0.109 54.602 54.840 -0.215 0.000 0.991 758 L CB -2.153 39.783 42.059 -0.206 0.000 2.127 758 L HN -0.027 nan 8.230 nan 0.000 0.765 759 V N 0.301 120.133 119.914 -0.138 0.000 2.508 759 V HA 0.131 4.251 4.120 -0.000 0.000 0.281 759 V C 0.859 176.886 176.094 -0.112 0.000 1.041 759 V CA -0.067 62.172 62.300 -0.102 0.000 1.016 759 V CB 1.329 33.108 31.823 -0.073 0.000 0.984 759 V HN 0.321 nan 8.190 nan 0.000 0.478 760 C N 5.969 125.217 119.300 -0.086 0.000 2.358 760 C HA 0.641 5.101 4.460 -0.000 0.000 0.342 760 C C 0.259 175.225 174.990 -0.040 0.000 1.234 760 C CA -0.986 57.985 59.018 -0.078 0.000 1.969 760 C CB 0.365 28.065 27.740 -0.068 0.000 2.346 760 C HN 0.870 nan 8.230 nan 0.000 0.525 761 K N 1.927 122.304 120.400 -0.039 0.000 2.501 761 K HA 0.523 4.843 4.320 -0.000 0.000 0.252 761 K C -1.348 175.242 176.600 -0.016 0.000 0.934 761 K CA -0.612 55.672 56.287 -0.005 0.000 0.797 761 K CB 2.066 34.572 32.500 0.011 0.000 1.270 761 K HN 0.385 nan 8.250 nan 0.000 0.431 762 V N 1.814 121.726 119.914 -0.004 0.000 2.637 762 V HA 0.160 4.280 4.120 -0.000 0.000 0.296 762 V C 0.368 176.452 176.094 -0.016 0.000 1.046 762 V CA 0.207 62.470 62.300 -0.063 0.000 1.066 762 V CB 1.234 33.010 31.823 -0.078 0.000 0.968 762 V HN 0.810 nan 8.190 nan 0.000 0.483 763 S N 1.916 117.523 115.700 -0.155 0.000 2.851 763 S HA 0.531 5.001 4.470 -0.000 0.000 0.317 763 S C -0.587 173.778 174.600 -0.391 0.000 1.144 763 S CA -0.336 57.775 58.200 -0.149 0.000 0.862 763 S CB 1.306 64.484 63.200 -0.037 0.000 1.259 763 S HN 0.970 nan 8.310 nan 0.000 0.564 764 D N 0.159 120.424 120.400 -0.226 0.000 3.437 764 D HA -0.150 4.490 4.640 -0.000 0.000 0.243 764 D C -0.558 175.500 176.300 -0.403 0.000 1.104 764 D CA 0.399 54.289 54.000 -0.183 0.000 1.009 764 D CB -1.311 39.432 40.800 -0.095 0.000 0.937 764 D HN 0.413 nan 8.370 nan 0.000 0.417 765 F N -0.078 119.862 119.950 -0.016 0.000 2.693 765 F HA 0.296 4.823 4.527 -0.000 0.000 0.303 765 F C 2.345 178.120 175.800 -0.042 0.000 1.143 765 F CA 0.362 58.321 58.000 -0.068 0.000 1.389 765 F CB 0.360 39.330 39.000 -0.050 0.000 1.060 765 F HN 0.343 nan 8.300 nan 0.000 0.535 766 G N -0.241 108.579 108.800 0.033 0.000 2.443 766 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 766 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 766 G C 1.474 176.355 174.900 -0.033 0.000 1.131 766 G CA 0.431 45.556 45.100 0.042 0.000 0.775 766 G HN 0.410 nan 8.290 nan 0.000 0.547 767 L N 0.705 121.865 121.223 -0.105 0.000 2.693 767 L HA 0.246 4.586 4.340 -0.000 0.000 0.235 767 L C 0.864 177.591 176.870 -0.238 0.000 1.127 767 L CA 0.029 54.772 54.840 -0.161 0.000 0.914 767 L CB 0.294 42.260 42.059 -0.155 0.000 1.193 767 L HN 0.313 nan 8.230 nan 0.000 0.502 768 S N -0.170 115.406 115.700 -0.206 0.000 2.823 768 S HA 0.828 5.298 4.470 -0.000 0.000 0.316 768 S C -0.418 174.039 174.600 -0.238 0.000 1.116 768 S CA -0.869 57.113 58.200 -0.365 0.000 0.911 768 S CB 2.463 65.245 63.200 -0.698 0.000 1.276 768 S HN 0.236 nan 8.310 nan 0.000 0.565 769 R N -1.166 119.035 120.500 -0.498 0.000 2.741 769 R HA 0.614 4.954 4.340 -0.000 0.000 0.274 769 R C -0.770 175.488 176.300 -0.071 0.000 1.029 769 R CA -1.069 54.993 56.100 -0.063 0.000 0.880 769 R CB 0.118 30.420 30.300 0.004 0.000 1.264 769 R HN 0.560 nan 8.270 nan 0.000 0.465 788 I N 1.285 121.963 120.570 0.180 0.000 2.151 788 I HA -0.245 3.925 4.170 -0.000 0.000 0.243 788 I C 2.287 178.397 176.117 -0.012 0.000 1.080 788 I CA 1.399 62.725 61.300 0.045 0.000 1.339 788 I CB -0.509 37.472 38.000 -0.032 0.000 1.039 788 I HN 0.384 nan 8.210 nan 0.000 0.409 789 R N -0.736 119.751 120.500 -0.021 0.000 2.159 789 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 789 R C 1.883 178.032 176.300 -0.251 0.000 1.131 789 R CA 1.209 57.123 56.100 -0.311 0.000 0.982 789 R CB -0.114 29.773 30.300 -0.688 0.000 0.868 789 R HN 0.482 nan 8.270 nan 0.000 0.453 790 W N 0.093 121.475 121.300 0.136 0.000 3.220 790 W HA 0.197 4.857 4.660 -0.000 0.000 0.328 790 W C -0.130 176.544 176.519 0.257 0.000 1.205 790 W CA -0.112 57.364 57.345 0.220 0.000 1.773 790 W CB 0.482 30.043 29.460 0.168 0.000 1.086 790 W HN -0.128 nan 8.180 nan 0.000 0.622 791 T N 1.302 116.015 114.554 0.264 0.000 2.867 791 T HA 0.195 4.545 4.350 -0.000 0.000 0.282 791 T C 0.591 175.045 174.700 -0.409 0.000 1.000 791 T CA -0.223 61.912 62.100 0.057 0.000 1.042 791 T CB 2.045 70.942 68.868 0.048 0.000 0.973 791 T HN -0.116 nan 8.240 nan 0.000 0.465 792 S N 3.255 118.588 115.700 -0.612 0.000 2.584 792 S HA 0.161 4.631 4.470 -0.000 0.000 0.270 792 S C -1.755 172.278 174.600 -0.946 0.000 1.346 792 S CA -1.006 56.430 58.200 -1.273 0.000 1.018 792 S CB 0.446 63.248 63.200 -0.663 0.000 0.899 792 S HN 0.350 nan 8.310 nan 0.000 0.542 793 P HA -0.154 nan 4.420 nan 0.000 0.216 793 P C 1.651 178.725 177.300 -0.378 0.000 1.150 793 P CA 1.380 64.135 63.100 -0.575 0.000 0.837 793 P CB -0.102 31.321 31.700 -0.463 0.000 0.786 794 E N 0.371 120.355 120.200 -0.360 0.000 2.150 794 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 794 E C 1.865 178.175 176.600 -0.483 0.000 0.985 794 E CA 1.563 57.806 56.400 -0.262 0.000 0.814 794 E CB -1.210 28.380 29.700 -0.184 0.000 0.752 794 E HN 0.143 nan 8.360 nan 0.000 0.466 795 A N 1.692 124.140 122.820 -0.621 0.000 1.930 795 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 795 A C 2.417 179.632 177.584 -0.615 0.000 1.175 795 A CA 1.133 52.609 52.037 -0.935 0.000 0.627 795 A CB -0.609 17.613 19.000 -1.297 0.000 0.815 795 A HN 0.234 nan 8.150 nan 0.000 0.443 796 I N -0.180 120.146 120.570 -0.407 0.000 2.179 796 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 796 I C 2.975 179.004 176.117 -0.146 0.000 1.088 796 I CA 1.133 62.295 61.300 -0.229 0.000 1.357 796 I CB -0.338 37.532 38.000 -0.217 0.000 1.051 796 I HN 0.349 nan 8.210 nan 0.000 0.409 797 A N 0.569 123.317 122.820 -0.120 0.000 1.902 797 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 797 A C 1.678 179.338 177.584 0.126 0.000 1.181 797 A CA 2.030 54.075 52.037 0.014 0.000 0.623 797 A CB -0.548 18.500 19.000 0.080 0.000 0.818 797 A HN 0.737 nan 8.150 nan 0.000 0.443 798 Y N -5.130 115.088 120.300 -0.137 0.000 2.898 798 Y HA 0.535 5.085 4.550 0.000 0.000 0.249 798 Y C 0.272 176.117 175.900 -0.091 0.000 1.108 798 Y CA -0.491 57.554 58.100 -0.092 0.000 1.184 798 Y CB -0.095 38.322 38.460 -0.073 0.000 1.245 798 Y HN 0.194 nan 8.280 nan 0.000 0.611 799 R N 0.106 120.423 120.500 -0.306 0.000 3.531 799 R HA -0.202 4.138 4.340 -0.000 0.000 0.280 799 R C -0.474 175.569 176.300 -0.428 0.000 1.130 799 R CA 0.919 56.855 56.100 -0.274 0.000 0.757 799 R CB -1.247 29.092 30.300 0.064 0.000 1.218 799 R HN 0.283 nan 8.270 nan 0.000 0.454 800 K N 1.517 121.426 120.400 -0.819 0.000 2.127 800 K HA 0.209 4.529 4.320 -0.000 0.000 0.261 800 K C -0.941 175.342 176.600 -0.528 0.000 1.129 800 K CA 0.081 55.954 56.287 -0.690 0.000 0.993 800 K CB -0.119 31.800 32.500 -0.969 0.000 1.410 800 K HN 0.055 nan 8.250 nan 0.000 0.380 801 F N 2.200 122.037 119.950 -0.189 0.000 2.410 801 F HA 0.377 4.904 4.527 -0.000 0.000 0.349 801 F C 0.989 176.738 175.800 -0.084 0.000 1.117 801 F CA -0.133 57.796 58.000 -0.119 0.000 1.104 801 F CB 1.534 40.472 39.000 -0.104 0.000 1.122 801 F HN 0.465 nan 8.300 nan 0.000 0.483 802 T N -1.806 112.812 114.554 0.107 0.000 2.812 802 T HA 0.272 4.622 4.350 -0.000 0.000 0.294 802 T C 0.640 175.400 174.700 0.100 0.000 1.159 802 T CA -0.734 61.408 62.100 0.070 0.000 1.008 802 T CB 1.414 70.297 68.868 0.025 0.000 1.289 802 T HN 0.228 nan 8.240 nan 0.000 0.514 803 S N 0.058 115.815 115.700 0.095 0.000 2.419 803 S HA 0.006 4.476 4.470 -0.000 0.000 0.233 803 S C 2.301 176.971 174.600 0.116 0.000 1.016 803 S CA 1.107 59.398 58.200 0.153 0.000 0.974 803 S CB -0.855 62.444 63.200 0.164 0.000 0.786 803 S HN 0.888 nan 8.310 nan 0.000 0.492 804 A N 1.555 124.407 122.820 0.053 0.000 2.015 804 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 804 A C 2.270 179.915 177.584 0.101 0.000 1.163 804 A CA 1.637 53.690 52.037 0.026 0.000 0.646 804 A CB -0.640 18.370 19.000 0.016 0.000 0.806 804 A HN 0.608 nan 8.150 nan 0.000 0.448 805 S N -0.246 115.521 115.700 0.110 0.000 2.436 805 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 805 S C 1.290 176.057 174.600 0.279 0.000 1.014 805 S CA 1.098 59.383 58.200 0.143 0.000 0.950 805 S CB -0.312 62.893 63.200 0.008 0.000 0.784 805 S HN 0.446 nan 8.310 nan 0.000 0.504 806 D N 1.655 122.227 120.400 0.287 0.000 2.178 806 D HA 0.016 4.656 4.640 -0.000 0.000 0.202 806 D C 2.021 178.595 176.300 0.457 0.000 0.974 806 D CA 0.637 54.876 54.000 0.398 0.000 0.841 806 D CB -0.379 40.691 40.800 0.450 0.000 0.953 806 D HN 0.297 nan 8.370 nan 0.000 0.478 807 V N 0.780 120.797 119.914 0.172 0.000 2.343 807 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 807 V C 2.177 178.397 176.094 0.211 0.000 1.051 807 V CA 1.219 63.457 62.300 -0.103 0.000 1.036 807 V CB -0.441 31.132 31.823 -0.418 0.000 0.654 807 V HN 0.407 nan 8.190 nan 0.000 0.451 808 W N 1.151 122.534 121.300 0.138 0.000 2.317 808 W HA -0.248 4.412 4.660 0.000 0.000 0.318 808 W C 2.547 179.284 176.519 0.364 0.000 1.227 808 W CA 2.350 59.856 57.345 0.269 0.000 1.269 808 W CB -0.609 28.968 29.460 0.196 0.000 1.155 808 W HN 0.336 nan 8.180 nan 0.000 0.484 809 S N -0.130 115.960 115.700 0.650 0.000 2.370 809 S HA -0.285 4.185 4.470 -0.000 0.000 0.226 809 S C 1.492 176.357 174.600 0.443 0.000 1.033 809 S CA 1.750 60.294 58.200 0.573 0.000 1.011 809 S CB -1.183 62.309 63.200 0.486 0.000 0.852 809 S HN 0.432 nan 8.310 nan 0.000 0.457 810 Y N 2.454 122.942 120.300 0.313 0.000 2.165 810 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 810 Y C 2.407 178.390 175.900 0.138 0.000 1.155 810 Y CA 1.309 59.555 58.100 0.243 0.000 1.164 810 Y CB -0.955 37.706 38.460 0.336 0.000 0.978 810 Y HN 0.236 nan 8.280 nan 0.000 0.513 811 G N 0.723 109.591 108.800 0.113 0.000 2.442 811 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 811 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 811 G C 1.544 176.536 174.900 0.154 0.000 1.141 811 G CA 1.300 46.282 45.100 -0.197 0.000 0.763 811 G HN 0.408 nan 8.290 nan 0.000 0.554 812 I N 0.831 121.650 120.570 0.415 0.000 2.202 812 I HA -0.095 4.075 4.170 -0.000 0.000 0.242 812 I C 2.972 179.262 176.117 0.289 0.000 1.091 812 I CA 0.665 62.173 61.300 0.348 0.000 1.368 812 I CB -1.225 36.871 38.000 0.160 0.000 1.058 812 I HN 0.040 nan 8.210 nan 0.000 0.410 813 V N 1.013 121.038 119.914 0.186 0.000 2.343 813 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 813 V C 2.580 178.627 176.094 -0.079 0.000 1.051 813 V CA 1.359 63.697 62.300 0.064 0.000 1.036 813 V CB -0.724 31.041 31.823 -0.095 0.000 0.654 813 V HN 0.315 nan 8.190 nan 0.000 0.451 814 L N -0.440 120.632 121.223 -0.251 0.000 2.012 814 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 814 L C 2.058 178.927 176.870 -0.003 0.000 1.073 814 L CA 2.273 56.987 54.840 -0.209 0.000 0.748 814 L CB -0.951 40.948 42.059 -0.265 0.000 0.891 814 L HN 0.535 nan 8.230 nan 0.000 0.431 815 W N 0.784 122.056 121.300 -0.047 0.000 2.358 815 W HA -0.189 4.471 4.660 0.000 0.000 0.303 815 W C 2.400 178.916 176.519 -0.004 0.000 1.208 815 W CA 2.101 59.466 57.345 0.033 0.000 1.274 815 W CB -0.035 29.519 29.460 0.156 0.000 1.138 815 W HN 0.267 nan 8.180 nan 0.000 0.515 816 E N -0.452 119.900 120.200 0.254 0.000 2.077 816 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 816 E C 2.089 178.637 176.600 -0.086 0.000 0.989 816 E CA 1.873 58.336 56.400 0.106 0.000 0.800 816 E CB -0.610 29.236 29.700 0.243 0.000 0.746 816 E HN 0.164 nan 8.360 nan 0.000 0.452 817 V N 1.275 121.131 119.914 -0.095 0.000 2.295 817 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 817 V C 2.209 178.118 176.094 -0.308 0.000 1.049 817 V CA 1.415 63.608 62.300 -0.178 0.000 1.024 817 V CB -0.293 31.439 31.823 -0.152 0.000 0.648 817 V HN 0.337 nan 8.190 nan 0.000 0.447 818 M N -0.363 119.078 119.600 -0.265 0.000 2.460 818 M HA -0.025 4.455 4.480 -0.000 0.000 0.263 818 M C 1.878 178.010 176.300 -0.281 0.000 1.071 818 M CA 1.181 56.323 55.300 -0.263 0.000 1.096 818 M CB -1.165 31.329 32.600 -0.176 0.000 1.408 818 M HN 0.292 nan 8.290 nan 0.000 0.463 819 S N -1.339 114.117 115.700 -0.407 0.000 2.577 819 S HA 0.126 4.596 4.470 -0.000 0.000 0.219 819 S C -0.280 174.292 174.600 -0.046 0.000 0.962 819 S CA -0.449 57.522 58.200 -0.381 0.000 0.921 819 S CB -0.361 62.263 63.200 -0.959 0.000 0.789 819 S HN 0.461 nan 8.310 nan 0.000 0.497 820 Y N 0.969 121.196 120.300 -0.122 0.000 3.168 820 Y HA -0.272 4.278 4.550 -0.000 0.000 0.207 820 Y C 1.255 177.150 175.900 -0.008 0.000 1.280 820 Y CA 0.636 58.721 58.100 -0.026 0.000 1.235 820 Y CB -1.961 36.488 38.460 -0.018 0.000 1.370 820 Y HN 0.454 nan 8.280 nan 0.000 0.537 821 G N -0.240 108.601 108.800 0.067 0.000 2.136 821 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.242 821 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.242 821 G C 0.084 175.060 174.900 0.126 0.000 0.989 821 G CA 0.149 45.316 45.100 0.112 0.000 0.682 821 G HN 0.645 nan 8.290 nan 0.000 0.522 822 E N 0.060 120.304 120.200 0.074 0.000 2.437 822 E HA 0.274 4.624 4.350 -0.000 0.000 0.263 822 E C 0.972 177.722 176.600 0.251 0.000 1.030 822 E CA -0.487 56.002 56.400 0.147 0.000 0.934 822 E CB 0.311 30.050 29.700 0.065 0.000 0.943 822 E HN 0.435 nan 8.360 nan 0.000 0.444 823 R N 4.649 125.293 120.500 0.240 0.000 2.347 823 R HA 0.163 4.503 4.340 -0.000 0.000 0.304 823 R C -2.243 174.004 176.300 -0.088 0.000 1.072 823 R CA -1.548 54.648 56.100 0.161 0.000 0.980 823 R CB 0.473 30.867 30.300 0.156 0.000 0.986 823 R HN 0.307 nan 8.270 nan 0.000 0.448 824 P HA -0.057 nan 4.420 nan 0.000 0.263 824 P C -1.047 175.718 177.300 -0.891 0.000 1.195 824 P CA 0.507 63.061 63.100 -0.910 0.000 0.762 824 P CB 0.068 31.201 31.700 -0.946 0.000 0.799 825 Y N 0.627 120.107 120.300 -1.367 0.000 4.753 825 Y HA -0.338 4.213 4.550 0.000 0.000 0.232 825 Y C 1.254 176.922 175.900 -0.387 0.000 1.029 825 Y CA 1.008 58.530 58.100 -0.963 0.000 1.996 825 Y CB -2.905 35.235 38.460 -0.533 0.000 1.602 825 Y HN 0.455 nan 8.280 nan 0.000 0.621 826 W N -1.265 120.045 121.300 0.016 0.000 1.806 826 W HA -0.379 4.281 4.660 -0.000 0.000 0.271 826 W C 1.374 177.929 176.519 0.060 0.000 1.063 826 W CA 1.119 58.503 57.345 0.065 0.000 1.018 826 W CB -1.410 28.085 29.460 0.060 0.000 0.880 826 W HN 0.259 nan 8.180 nan 0.000 0.554 827 E N 0.865 121.262 120.200 0.329 0.000 2.496 827 E HA 0.217 4.567 4.350 -0.000 0.000 0.202 827 E C 0.577 177.261 176.600 0.140 0.000 1.021 827 E CA -0.278 56.231 56.400 0.182 0.000 1.015 827 E CB -0.231 29.555 29.700 0.143 0.000 1.102 827 E HN 0.045 nan 8.360 nan 0.000 0.452 828 M N 1.178 120.880 119.600 0.170 0.000 2.245 828 M HA -0.024 4.456 4.480 -0.000 0.000 0.335 828 M C 0.536 176.857 176.300 0.035 0.000 1.155 828 M CA 0.516 55.879 55.300 0.105 0.000 1.055 828 M CB 0.392 33.064 32.600 0.120 0.000 1.670 828 M HN -0.041 nan 8.290 nan 0.000 0.447 829 S N 2.649 118.357 115.700 0.012 0.000 2.573 829 S HA -0.059 4.411 4.470 -0.000 0.000 0.297 829 S C 1.095 175.669 174.600 -0.043 0.000 1.280 829 S CA -0.422 57.772 58.200 -0.011 0.000 1.061 829 S CB 0.257 63.446 63.200 -0.017 0.000 0.812 829 S HN 0.630 nan 8.310 nan 0.000 0.500 830 N N 2.649 121.323 118.700 -0.044 0.000 2.104 830 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 830 N C 1.782 177.235 175.510 -0.096 0.000 1.024 830 N CA 1.394 54.398 53.050 -0.076 0.000 0.853 830 N CB -0.226 38.234 38.487 -0.045 0.000 1.008 830 N HN 0.637 nan 8.380 nan 0.000 0.424 831 Q N -0.027 119.732 119.800 -0.068 0.000 2.135 831 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 831 Q C 0.854 176.803 176.000 -0.085 0.000 0.981 831 Q CA 1.112 56.874 55.803 -0.069 0.000 0.856 831 Q CB 0.007 28.718 28.738 -0.046 0.000 0.902 831 Q HN 0.439 nan 8.270 nan 0.000 0.425 832 D N -0.400 119.949 120.400 -0.086 0.000 2.194 832 D HA -0.069 4.571 4.640 -0.000 0.000 0.204 832 D C 1.970 178.183 176.300 -0.145 0.000 0.964 832 D CA 0.620 54.564 54.000 -0.094 0.000 0.846 832 D CB 0.170 40.930 40.800 -0.067 0.000 0.962 832 D HN 0.055 nan 8.370 nan 0.000 0.490 833 V N 1.537 121.326 119.914 -0.208 0.000 2.332 833 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 833 V C 2.528 178.411 176.094 -0.353 0.000 1.055 833 V CA 1.191 63.248 62.300 -0.405 0.000 1.038 833 V CB -0.354 31.133 31.823 -0.560 0.000 0.651 833 V HN 0.155 nan 8.190 nan 0.000 0.450 834 I N -0.214 120.209 120.570 -0.245 0.000 2.179 834 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 834 I C 2.562 178.594 176.117 -0.140 0.000 1.088 834 I CA 1.759 62.941 61.300 -0.197 0.000 1.357 834 I CB -0.346 37.566 38.000 -0.147 0.000 1.051 834 I HN 0.218 nan 8.210 nan 0.000 0.409 835 K N 1.344 121.680 120.400 -0.107 0.000 2.057 835 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 835 K C 2.072 178.654 176.600 -0.030 0.000 1.050 835 K CA 1.514 57.764 56.287 -0.062 0.000 0.935 835 K CB -0.305 32.163 32.500 -0.053 0.000 0.715 835 K HN 0.265 nan 8.250 nan 0.000 0.439 836 A N 0.078 122.866 122.820 -0.054 0.000 1.877 836 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 836 A C 2.293 179.950 177.584 0.122 0.000 1.186 836 A CA 1.868 53.911 52.037 0.011 0.000 0.620 836 A CB -0.830 18.126 19.000 -0.073 0.000 0.822 836 A HN 0.125 nan 8.150 nan 0.000 0.443 837 V N 0.566 120.488 119.914 0.013 0.000 2.343 837 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 837 V C 2.355 178.487 176.094 0.063 0.000 1.051 837 V CA 2.462 64.795 62.300 0.055 0.000 1.036 837 V CB -0.850 30.953 31.823 -0.033 0.000 0.654 837 V HN 0.717 nan 8.190 nan 0.000 0.451 838 D N 0.307 120.707 120.400 -0.000 0.000 2.149 838 D HA -0.214 4.426 4.640 -0.000 0.000 0.198 838 D C 2.085 178.412 176.300 0.046 0.000 0.990 838 D CA 1.453 55.453 54.000 0.001 0.000 0.839 838 D CB -0.120 40.662 40.800 -0.030 0.000 0.948 838 D HN 0.547 nan 8.370 nan 0.000 0.460 839 E N -1.354 118.903 120.200 0.095 0.000 2.478 839 E HA 0.097 4.447 4.350 -0.000 0.000 0.198 839 E C 1.303 177.955 176.600 0.087 0.000 1.046 839 E CA 0.537 57.015 56.400 0.129 0.000 0.870 839 E CB 0.144 29.987 29.700 0.238 0.000 0.818 839 E HN 0.465 nan 8.360 nan 0.000 0.527 840 G N 0.311 109.163 108.800 0.088 0.000 2.184 840 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.206 840 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.206 840 G C -0.183 174.695 174.900 -0.037 0.000 0.995 840 G CA -0.423 44.682 45.100 0.009 0.000 0.651 840 G HN 0.197 nan 8.290 nan 0.000 0.511 841 Y N 1.658 121.989 120.300 0.052 0.000 2.411 841 Y HA 0.616 5.166 4.550 -0.000 0.000 0.333 841 Y C 1.284 177.206 175.900 0.037 0.000 1.186 841 Y CA 0.100 58.233 58.100 0.056 0.000 1.381 841 Y CB 0.581 39.074 38.460 0.054 0.000 1.273 841 Y HN 0.078 nan 8.280 nan 0.000 0.546 842 R N 2.157 122.757 120.500 0.167 0.000 2.837 842 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 842 R C -1.155 175.108 176.300 -0.062 0.000 0.993 842 R CA -1.346 54.741 56.100 -0.022 0.000 0.931 842 R CB 1.407 31.750 30.300 0.070 0.000 1.206 842 R HN 0.660 nan 8.270 nan 0.000 0.474 843 L N 3.830 124.762 121.223 -0.485 0.000 2.514 843 L HA 0.085 4.425 4.340 -0.000 0.000 0.280 843 L C -1.614 175.349 176.870 0.155 0.000 1.223 843 L CA -0.894 53.618 54.840 -0.546 0.000 0.864 843 L CB 0.051 41.193 42.059 -1.529 0.000 1.118 843 L HN 0.232 nan 8.230 nan 0.000 0.494 844 P HA 0.232 nan 4.420 nan 0.000 0.276 844 P C -2.677 174.772 177.300 0.248 0.000 1.252 844 P CA -1.999 61.282 63.100 0.301 0.000 0.802 844 P CB 0.070 31.938 31.700 0.280 0.000 1.035 845 P HA 0.206 nan 4.420 nan 0.000 0.267 845 P C -2.364 174.889 177.300 -0.078 0.000 1.205 845 P CA -1.108 61.676 63.100 -0.525 0.000 0.765 845 P CB -1.190 30.023 31.700 -0.811 0.000 0.828 846 P HA 0.074 nan 4.420 nan 0.000 0.268 846 P C 0.460 177.716 177.300 -0.073 0.000 1.208 846 P CA -0.015 63.005 63.100 -0.133 0.000 0.777 846 P CB 0.281 31.807 31.700 -0.291 0.000 0.875 847 M N 2.746 122.319 119.600 -0.044 0.000 2.261 847 M HA -0.087 4.393 4.480 -0.000 0.000 0.350 847 M C -0.093 176.198 176.300 -0.017 0.000 1.343 847 M CA 1.091 56.376 55.300 -0.025 0.000 1.003 847 M CB -0.354 32.236 32.600 -0.016 0.000 1.848 847 M HN 0.411 nan 8.290 nan 0.000 0.456 848 D N 1.879 122.269 120.400 -0.017 0.000 2.945 848 D HA -0.185 4.455 4.640 -0.000 0.000 0.225 848 D C -0.351 175.949 176.300 -0.000 0.000 1.158 848 D CA 0.564 54.561 54.000 -0.004 0.000 0.805 848 D CB -1.895 38.910 40.800 0.009 0.000 1.098 848 D HN 0.713 nan 8.370 nan 0.000 0.426 849 C N 1.340 120.629 119.300 -0.018 0.000 2.576 849 C HA 0.304 4.764 4.460 -0.000 0.000 0.401 849 C C -1.850 173.150 174.990 0.016 0.000 1.314 849 C CA -1.409 57.606 59.018 -0.005 0.000 1.855 849 C CB -0.103 27.627 27.740 -0.017 0.000 2.537 849 C HN 0.043 nan 8.230 nan 0.000 0.578 850 P HA 0.062 nan 4.420 nan 0.000 0.262 850 P C 0.319 177.654 177.300 0.059 0.000 1.182 850 P CA 0.677 63.798 63.100 0.034 0.000 0.761 850 P CB 0.519 32.235 31.700 0.027 0.000 0.795 851 A N 4.906 127.760 122.820 0.057 0.000 1.917 851 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 851 A C 2.156 179.782 177.584 0.070 0.000 1.182 851 A CA 2.400 54.486 52.037 0.081 0.000 0.633 851 A CB -1.630 17.404 19.000 0.056 0.000 0.819 851 A HN 0.553 nan 8.150 nan 0.000 0.448 852 A N -0.671 122.171 122.820 0.036 0.000 1.933 852 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 852 A C 2.156 179.740 177.584 0.000 0.000 1.175 852 A CA 1.578 53.621 52.037 0.011 0.000 0.628 852 A CB -0.498 18.506 19.000 0.006 0.000 0.814 852 A HN 0.500 nan 8.150 nan 0.000 0.444 853 L N -2.748 118.488 121.223 0.023 0.000 2.162 853 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 853 L C 2.513 179.390 176.870 0.012 0.000 1.086 853 L CA 1.013 55.857 54.840 0.007 0.000 0.778 853 L CB -0.494 41.575 42.059 0.016 0.000 0.928 853 L HN 0.503 nan 8.230 nan 0.000 0.446 854 Y N 1.111 121.375 120.300 -0.060 0.000 2.242 854 Y HA -0.294 4.256 4.550 -0.000 0.000 0.291 854 Y C 2.732 178.565 175.900 -0.111 0.000 1.137 854 Y CA 1.750 59.812 58.100 -0.063 0.000 1.181 854 Y CB -0.152 38.311 38.460 0.005 0.000 0.989 854 Y HN 0.148 nan 8.280 nan 0.000 0.527 855 Q N 0.092 119.816 119.800 -0.126 0.000 2.124 855 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 855 Q C 2.152 177.985 176.000 -0.279 0.000 0.977 855 Q CA 1.829 57.507 55.803 -0.209 0.000 0.850 855 Q CB -0.744 27.941 28.738 -0.088 0.000 0.901 855 Q HN 0.523 nan 8.270 nan 0.000 0.429 856 L N -0.362 120.726 121.223 -0.225 0.000 2.046 856 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 856 L C 2.039 178.651 176.870 -0.430 0.000 1.077 856 L CA 1.891 56.588 54.840 -0.238 0.000 0.747 856 L CB -0.540 41.442 42.059 -0.129 0.000 0.896 856 L HN 0.366 nan 8.230 nan 0.000 0.432 857 M N -1.240 118.002 119.600 -0.596 0.000 2.073 857 M HA -0.285 4.195 4.480 -0.000 0.000 0.258 857 M C 2.221 177.656 176.300 -1.441 0.000 1.070 857 M CA 2.021 56.595 55.300 -1.210 0.000 1.103 857 M CB -0.637 31.208 32.600 -1.259 0.000 1.321 857 M HN 0.268 nan 8.290 nan 0.000 0.405 858 L N -0.181 120.476 121.223 -0.942 0.000 2.079 858 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 858 L C 1.995 178.653 176.870 -0.354 0.000 1.081 858 L CA 1.079 55.606 54.840 -0.521 0.000 0.752 858 L CB -0.980 40.829 42.059 -0.417 0.000 0.896 858 L HN 0.328 nan 8.230 nan 0.000 0.433 859 D N -0.488 119.698 120.400 -0.357 0.000 2.117 859 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 859 D C 2.257 178.417 176.300 -0.234 0.000 0.982 859 D CA 1.195 55.058 54.000 -0.228 0.000 0.828 859 D CB -0.351 40.335 40.800 -0.190 0.000 0.967 859 D HN 0.356 nan 8.370 nan 0.000 0.464 860 C N 0.302 119.370 119.300 -0.386 0.000 2.419 860 C HA -0.117 4.343 4.460 -0.000 0.000 0.281 860 C C 1.519 176.361 174.990 -0.247 0.000 1.336 860 C CA -0.046 58.770 59.018 -0.337 0.000 1.770 860 C CB -0.930 26.547 27.740 -0.438 0.000 1.929 860 C HN 0.433 nan 8.230 nan 0.000 0.509 861 W N 0.833 121.865 121.300 -0.446 0.000 3.269 861 W HA 0.299 4.960 4.660 0.000 0.000 0.413 861 W C 0.453 176.873 176.519 -0.166 0.000 1.057 861 W CA -0.648 56.237 57.345 -0.767 0.000 1.953 861 W CB -1.173 27.706 29.460 -0.968 0.000 1.053 861 W HN 0.379 nan 8.180 nan 0.000 0.753 862 Q N 1.024 120.916 119.800 0.153 0.000 2.330 862 Q HA -0.054 4.286 4.340 -0.000 0.000 0.279 862 Q C 1.681 177.865 176.000 0.305 0.000 1.024 862 Q CA 0.384 56.292 55.803 0.174 0.000 0.900 862 Q CB 1.372 30.161 28.738 0.084 0.000 1.221 862 Q HN 0.254 nan 8.270 nan 0.000 0.396 863 K N 2.044 122.587 120.400 0.238 0.000 2.044 863 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 863 K C 0.293 176.967 176.600 0.124 0.000 1.049 863 K CA 1.327 57.730 56.287 0.192 0.000 0.927 863 K CB 0.195 32.762 32.500 0.113 0.000 0.713 863 K HN 0.543 nan 8.250 nan 0.000 0.443 864 D N 0.499 120.955 120.400 0.094 0.000 2.336 864 D HA -0.019 4.621 4.640 -0.000 0.000 0.249 864 D C 0.957 177.300 176.300 0.071 0.000 1.213 864 D CA -0.139 53.898 54.000 0.063 0.000 0.870 864 D CB 0.897 41.722 40.800 0.042 0.000 1.076 864 D HN 0.295 nan 8.370 nan 0.000 0.483 865 R N 3.249 123.786 120.500 0.061 0.000 2.152 865 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 865 R C 0.917 177.237 176.300 0.034 0.000 1.117 865 R CA 1.316 57.452 56.100 0.059 0.000 0.981 865 R CB -0.467 29.852 30.300 0.032 0.000 0.870 865 R HN 0.343 nan 8.270 nan 0.000 0.451 866 N N 0.378 119.093 118.700 0.025 0.000 2.453 866 N HA -0.057 4.683 4.740 -0.000 0.000 0.183 866 N C 0.616 176.128 175.510 0.004 0.000 1.041 866 N CA 0.736 53.793 53.050 0.012 0.000 0.900 866 N CB 0.011 38.505 38.487 0.012 0.000 0.961 866 N HN 0.331 nan 8.380 nan 0.000 0.443 867 N N 0.449 119.156 118.700 0.011 0.000 2.353 867 N HA 0.056 4.796 4.740 -0.000 0.000 0.185 867 N C -0.189 175.312 175.510 -0.015 0.000 1.098 867 N CA 0.214 53.264 53.050 0.000 0.000 0.872 867 N CB 0.403 38.896 38.487 0.009 0.000 0.970 867 N HN 0.201 nan 8.380 nan 0.000 0.467 868 R N 1.467 121.961 120.500 -0.011 0.000 2.641 868 R HA 0.223 4.562 4.340 -0.000 0.000 0.269 868 R C -2.056 174.190 176.300 -0.089 0.000 1.074 868 R CA -1.167 54.906 56.100 -0.045 0.000 1.133 868 R CB -0.007 30.282 30.300 -0.019 0.000 1.029 868 R HN 0.066 nan 8.270 nan 0.000 0.488 869 P HA 0.046 nan 4.420 nan 0.000 0.272 869 P C -0.924 176.250 177.300 -0.211 0.000 1.230 869 P CA -0.169 62.842 63.100 -0.148 0.000 0.788 869 P CB 0.622 32.225 31.700 -0.162 0.000 0.949 870 K N 1.134 121.434 120.400 -0.167 0.000 2.168 870 K HA 0.174 4.494 4.320 -0.000 0.000 0.258 870 K C 1.313 177.780 176.600 -0.222 0.000 1.010 870 K CA -0.400 55.778 56.287 -0.182 0.000 0.929 870 K CB -0.227 32.236 32.500 -0.062 0.000 0.998 870 K HN 0.320 nan 8.250 nan 0.000 0.479 871 F N 0.968 120.861 119.950 -0.094 0.000 2.154 871 F HA -0.208 4.319 4.527 0.000 0.000 0.301 871 F C 2.369 178.096 175.800 -0.122 0.000 1.087 871 F CA 1.572 59.482 58.000 -0.150 0.000 1.274 871 F CB -0.216 38.695 39.000 -0.148 0.000 1.009 871 F HN 0.722 nan 8.300 nan 0.000 0.485 872 E N -0.009 120.246 120.200 0.092 0.000 2.118 872 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 872 E C 2.064 178.668 176.600 0.007 0.000 0.992 872 E CA 1.394 57.822 56.400 0.046 0.000 0.804 872 E CB -0.075 29.649 29.700 0.040 0.000 0.741 872 E HN 0.545 nan 8.360 nan 0.000 0.458 873 Q N -0.070 119.716 119.800 -0.024 0.000 2.123 873 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 873 Q C 2.300 178.267 176.000 -0.055 0.000 0.966 873 Q CA 1.070 56.848 55.803 -0.042 0.000 0.845 873 Q CB 0.053 28.754 28.738 -0.061 0.000 0.907 873 Q HN 0.394 nan 8.270 nan 0.000 0.439 874 I N -0.009 120.510 120.570 -0.084 0.000 2.179 874 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 874 I C 2.171 178.256 176.117 -0.053 0.000 1.088 874 I CA 0.853 62.092 61.300 -0.102 0.000 1.357 874 I CB -0.281 37.588 38.000 -0.218 0.000 1.051 874 I HN 0.039 nan 8.210 nan 0.000 0.409 875 V N 0.271 120.167 119.914 -0.030 0.000 2.332 875 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 875 V C 2.544 178.637 176.094 -0.002 0.000 1.055 875 V CA 2.233 64.529 62.300 -0.007 0.000 1.038 875 V CB -0.637 31.192 31.823 0.010 0.000 0.651 875 V HN 0.382 nan 8.190 nan 0.000 0.450 876 S N -0.263 115.433 115.700 -0.006 0.000 2.368 876 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 876 S C 1.871 176.466 174.600 -0.008 0.000 1.030 876 S CA 1.638 59.835 58.200 -0.005 0.000 0.999 876 S CB -0.347 62.849 63.200 -0.007 0.000 0.844 876 S HN 0.505 nan 8.310 nan 0.000 0.459 877 I N 1.284 121.845 120.570 -0.015 0.000 2.179 877 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 877 I C 2.025 178.140 176.117 -0.004 0.000 1.088 877 I CA 1.129 62.420 61.300 -0.015 0.000 1.357 877 I CB -0.318 37.666 38.000 -0.027 0.000 1.051 877 I HN 0.233 nan 8.210 nan 0.000 0.409 878 L N -0.057 121.168 121.223 0.004 0.000 2.056 878 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 878 L C 2.106 178.982 176.870 0.011 0.000 1.078 878 L CA 1.107 55.957 54.840 0.016 0.000 0.749 878 L CB -0.703 41.376 42.059 0.034 0.000 0.901 878 L HN 0.235 nan 8.230 nan 0.000 0.433 879 D N 0.320 120.724 120.400 0.007 0.000 2.144 879 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 879 D C 2.201 178.503 176.300 0.003 0.000 0.984 879 D CA 1.132 55.135 54.000 0.005 0.000 0.834 879 D CB 0.006 40.808 40.800 0.004 0.000 0.955 879 D HN 0.250 nan 8.370 nan 0.000 0.465 880 K N 0.073 120.474 120.400 0.002 0.000 2.097 880 K HA -0.016 4.304 4.320 -0.000 0.000 0.205 880 K C 2.291 178.892 176.600 0.002 0.000 1.050 880 K CA 0.409 56.696 56.287 0.001 0.000 0.938 880 K CB -0.068 32.431 32.500 -0.002 0.000 0.718 880 K HN 0.167 nan 8.250 nan 0.000 0.442 881 L N 0.761 121.986 121.223 0.003 0.000 2.083 881 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 881 L C 2.306 179.180 176.870 0.007 0.000 1.083 881 L CA 1.094 55.937 54.840 0.006 0.000 0.752 881 L CB -0.380 41.684 42.059 0.007 0.000 0.899 881 L HN 0.162 nan 8.230 nan 0.000 0.433 882 I N -0.725 119.849 120.570 0.006 0.000 2.315 882 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 882 I C 2.740 178.860 176.117 0.005 0.000 1.117 882 I CA 1.161 62.465 61.300 0.006 0.000 1.404 882 I CB -0.242 37.761 38.000 0.004 0.000 1.071 882 I HN 0.188 nan 8.210 nan 0.000 0.419 883 R N 0.335 120.837 120.500 0.004 0.000 2.119 883 R HA -0.065 4.275 4.340 -0.000 0.000 0.222 883 R C 0.625 176.927 176.300 0.004 0.000 1.088 883 R CA 0.748 56.850 56.100 0.003 0.000 0.984 883 R CB -0.093 30.208 30.300 0.002 0.000 0.884 883 R HN 0.185 nan 8.270 nan 0.000 0.447 884 N N 0.366 119.069 118.700 0.005 0.000 2.844 884 N HA 0.126 4.866 4.740 -0.000 0.000 0.268 884 N C -2.101 173.413 175.510 0.007 0.000 1.574 884 N CA -1.918 51.135 53.050 0.005 0.000 0.838 884 N CB 1.190 39.679 38.487 0.004 0.000 1.177 884 N HN -0.133 nan 8.380 nan 0.000 0.495 885 P HA -0.028 nan 4.420 nan 0.000 0.222 885 P C 1.350 178.656 177.300 0.011 0.000 1.147 885 P CA 0.727 63.834 63.100 0.011 0.000 0.790 885 P CB 0.128 31.836 31.700 0.012 0.000 0.780 886 G N 1.146 109.952 108.800 0.010 0.000 2.462 886 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 886 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 886 G C 1.759 176.665 174.900 0.010 0.000 1.121 886 G CA 1.220 46.326 45.100 0.009 0.000 0.758 886 G HN 0.457 nan 8.290 nan 0.000 0.559 887 S N 0.483 116.188 115.700 0.009 0.000 2.419 887 S HA 0.024 4.494 4.470 -0.000 0.000 0.233 887 S C 2.163 176.770 174.600 0.011 0.000 1.016 887 S CA 0.793 58.998 58.200 0.009 0.000 0.974 887 S CB -0.312 62.892 63.200 0.007 0.000 0.786 887 S HN 0.298 nan 8.310 nan 0.000 0.492 888 L N 0.642 121.873 121.223 0.013 0.000 2.465 888 L HA 0.096 4.436 4.340 -0.000 0.000 0.224 888 L C 2.305 179.185 176.870 0.017 0.000 1.145 888 L CA 0.781 55.630 54.840 0.016 0.000 0.834 888 L CB -0.380 41.690 42.059 0.017 0.000 0.944 888 L HN 0.301 nan 8.230 nan 0.000 0.451 889 K N 0.378 120.787 120.400 0.015 0.000 2.432 889 K HA 0.100 4.420 4.320 -0.000 0.000 0.196 889 K C 0.492 177.100 176.600 0.013 0.000 1.038 889 K CA 0.410 56.705 56.287 0.014 0.000 0.986 889 K CB 0.134 32.641 32.500 0.012 0.000 0.782 889 K HN 0.277 nan 8.250 nan 0.000 0.485 890 I N 2.889 123.468 120.570 0.015 0.000 2.379 890 I HA 0.055 4.225 4.170 -0.000 0.000 0.290 890 I C -0.076 176.052 176.117 0.019 0.000 1.063 890 I CA -0.254 61.056 61.300 0.016 0.000 1.351 890 I CB 0.483 38.493 38.000 0.016 0.000 1.410 890 I HN -0.100 nan 8.210 nan 0.000 0.505 891 I N 5.120 125.699 120.570 0.016 0.000 2.525 891 I HA 0.299 4.469 4.170 -0.000 0.000 0.301 891 I C 0.678 176.804 176.117 0.015 0.000 0.992 891 I CA -0.506 60.803 61.300 0.015 0.000 1.162 891 I CB 1.650 39.654 38.000 0.007 0.000 1.332 891 I HN 0.461 nan 8.210 nan 0.000 0.458 892 T N 3.459 118.020 114.554 0.012 0.000 2.856 892 T HA 0.258 4.608 4.350 -0.000 0.000 0.306 892 T C 0.701 175.391 174.700 -0.017 0.000 1.062 892 T CA -0.468 61.633 62.100 0.002 0.000 1.083 892 T CB 0.637 69.482 68.868 -0.039 0.000 0.984 892 T HN 0.777 nan 8.240 nan 0.000 0.542 900 N N 1.388 119.937 118.700 -0.250 0.000 2.235 900 N HA 0.541 5.281 4.740 -0.000 0.000 0.293 900 N C -1.183 174.454 175.510 0.212 0.000 1.083 900 N CA -0.438 52.607 53.050 -0.008 0.000 0.801 900 N CB 1.389 39.871 38.487 -0.008 0.000 1.559 900 N HN 0.171 nan 8.380 nan 0.000 0.472 901 L N 2.256 123.619 121.223 0.234 0.000 2.399 901 L HA 0.477 4.817 4.340 -0.000 0.000 0.266 901 L C 0.046 177.144 176.870 0.380 0.000 1.114 901 L CA -0.696 54.327 54.840 0.306 0.000 0.804 901 L CB 1.076 43.305 42.059 0.282 0.000 1.146 901 L HN 0.365 nan 8.230 nan 0.000 0.451 902 L N 2.870 124.300 121.223 0.344 0.000 2.317 902 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 902 L C -0.457 176.478 176.870 0.108 0.000 1.024 902 L CA -0.898 54.096 54.840 0.256 0.000 0.810 902 L CB 2.005 44.198 42.059 0.224 0.000 1.240 902 L HN 0.371 nan 8.230 nan 0.000 0.427 903 L N 3.282 124.425 121.223 -0.135 0.000 2.315 903 L HA 0.271 4.611 4.340 -0.000 0.000 0.283 903 L C -0.266 176.497 176.870 -0.177 0.000 1.089 903 L CA 0.334 54.879 54.840 -0.491 0.000 0.833 903 L CB 0.304 41.968 42.059 -0.658 0.000 1.170 903 L HN 0.455 nan 8.230 nan 0.000 0.442 904 D N 0.000 120.325 120.400 -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 -0.034 0.000 0.868 904 D CB 0.000 40.810 40.800 0.017 0.000 0.688 904 D HN 0.000 nan 8.370 nan 0.000 0.683