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 1f1g_1_E DATA FIRST_RESID 621 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN 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 621 V HA 0.000 nan 4.120 nan 0.000 0.244 621 V C 0.000 176.118 176.094 0.039 0.000 1.182 621 V CA 0.000 62.315 62.300 0.025 0.000 1.235 621 V CB 0.000 31.834 31.823 0.018 0.000 1.184 622 Q N 1.653 121.476 119.800 0.040 0.000 2.377 622 Q HA 0.906 5.246 4.340 -0.000 0.000 0.271 622 Q C -0.455 175.585 176.000 0.067 0.000 1.077 622 Q CA -0.509 55.332 55.803 0.063 0.000 0.820 622 Q CB 2.890 31.657 28.738 0.049 0.000 1.347 622 Q HN 1.102 nan 8.270 nan 0.000 0.444 623 A N 1.152 124.048 122.820 0.127 0.000 2.569 623 A HA 0.899 5.219 4.320 -0.000 0.000 0.290 623 A C -1.687 176.050 177.584 0.255 0.000 1.136 623 A CA -0.610 51.502 52.037 0.124 0.000 0.710 623 A CB 2.116 21.115 19.000 -0.002 0.000 1.303 623 A HN 0.452 nan 8.150 nan 0.000 0.413 624 V N -0.759 119.282 119.914 0.212 0.000 3.048 624 V HA 0.804 4.924 4.120 -0.000 0.000 0.303 624 V C -1.055 175.159 176.094 0.200 0.000 1.214 624 V CA 0.226 62.664 62.300 0.230 0.000 0.984 624 V CB 1.974 33.868 31.823 0.118 0.000 1.054 624 V HN 2.178 nan 8.190 nan 0.000 0.430 625 A N 4.857 127.810 122.820 0.223 0.000 2.356 625 A HA 0.836 5.156 4.320 -0.000 0.000 0.310 625 A C -1.202 176.452 177.584 0.116 0.000 1.075 625 A CA -0.523 51.613 52.037 0.165 0.000 0.746 625 A CB 1.885 21.018 19.000 0.222 0.000 1.221 625 A HN 1.134 nan 8.150 nan 0.000 0.443 626 V N 4.134 124.094 119.914 0.077 0.000 2.333 626 V HA 0.262 4.382 4.120 -0.000 0.000 0.274 626 V C -0.092 176.033 176.094 0.051 0.000 1.028 626 V CA -0.179 62.156 62.300 0.058 0.000 0.851 626 V CB 0.792 32.639 31.823 0.040 0.000 1.000 626 V HN 0.727 nan 8.190 nan 0.000 0.456 627 L N 6.229 127.486 121.223 0.056 0.000 2.319 627 L HA 0.539 4.879 4.340 -0.000 0.000 0.280 627 L C 0.204 177.088 176.870 0.024 0.000 1.099 627 L CA -0.071 54.796 54.840 0.044 0.000 0.828 627 L CB 0.338 42.433 42.059 0.060 0.000 1.150 627 L HN 0.567 nan 8.230 nan 0.000 0.442 628 K N 2.070 122.477 120.400 0.012 0.000 2.482 628 K HA 0.888 5.208 4.320 -0.000 0.000 0.257 628 K C -0.336 176.262 176.600 -0.004 0.000 0.969 628 K CA -0.861 55.429 56.287 0.005 0.000 0.842 628 K CB 2.796 35.300 32.500 0.006 0.000 1.359 628 K HN 0.742 nan 8.250 nan 0.000 0.441 629 G N 0.005 108.803 108.800 -0.004 0.000 2.428 629 G HA2 0.133 4.093 3.960 -0.000 0.000 0.304 629 G HA3 0.133 4.093 3.960 -0.000 0.000 0.304 629 G C -1.238 173.659 174.900 -0.004 0.000 1.303 629 G CA -0.494 44.601 45.100 -0.008 0.000 0.825 629 G HN 0.504 nan 8.290 nan 0.000 0.484 630 D N 0.120 120.518 120.400 -0.004 0.000 2.395 630 D HA 0.302 4.942 4.640 -0.000 0.000 0.213 630 D C 1.587 177.887 176.300 0.000 0.000 1.110 630 D CA 0.651 54.651 54.000 -0.001 0.000 0.835 630 D CB 1.193 41.992 40.800 -0.000 0.000 0.965 630 D HN 0.466 nan 8.370 nan 0.000 0.505 631 A N -0.066 122.754 122.820 -0.001 0.000 2.465 631 A HA 0.520 4.840 4.320 -0.000 0.000 0.255 631 A C 1.663 179.248 177.584 0.002 0.000 1.274 631 A CA 0.524 52.562 52.037 0.002 0.000 0.920 631 A CB 0.159 19.160 19.000 0.001 0.000 1.033 631 A HN 0.168 nan 8.150 nan 0.000 0.516 632 G N -1.416 107.384 108.800 0.001 0.000 2.199 632 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 632 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 632 G C 0.193 175.094 174.900 0.001 0.000 0.982 632 G CA 0.209 45.310 45.100 0.002 0.000 0.632 632 G HN 0.839 nan 8.290 nan 0.000 0.529 633 V N 1.650 121.564 119.914 -0.000 0.000 2.481 633 V HA 0.789 4.909 4.120 -0.000 0.000 0.286 633 V C 0.511 176.606 176.094 0.001 0.000 1.042 633 V CA 0.311 62.610 62.300 -0.001 0.000 0.928 633 V CB 1.477 33.297 31.823 -0.005 0.000 0.986 633 V HN 1.282 nan 8.190 nan 0.000 0.462 634 S N 2.602 118.304 115.700 0.004 0.000 2.588 634 S HA 0.989 5.459 4.470 -0.000 0.000 0.269 634 S C -0.475 174.135 174.600 0.016 0.000 1.157 634 S CA -0.092 58.115 58.200 0.010 0.000 0.824 634 S CB 2.127 65.332 63.200 0.009 0.000 1.126 634 S HN 1.548 nan 8.310 nan 0.000 0.464 635 G N -0.478 108.338 108.800 0.027 0.000 2.340 635 G HA2 0.542 4.502 3.960 -0.000 0.000 0.299 635 G HA3 0.542 4.502 3.960 -0.000 0.000 0.299 635 G C -2.173 172.757 174.900 0.049 0.000 1.291 635 G CA -0.085 45.036 45.100 0.036 0.000 0.841 635 G HN 1.483 nan 8.290 nan 0.000 0.500 636 V N -0.339 119.609 119.914 0.058 0.000 2.733 636 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 636 V C -0.627 175.512 176.094 0.075 0.000 1.084 636 V CA -0.657 61.679 62.300 0.060 0.000 0.905 636 V CB 1.767 33.610 31.823 0.034 0.000 1.010 636 V HN 0.793 nan 8.190 nan 0.000 0.424 637 V N 4.613 124.577 119.914 0.084 0.000 2.444 637 V HA 0.529 4.649 4.120 -0.000 0.000 0.294 637 V C -0.197 175.841 176.094 -0.094 0.000 1.022 637 V CA -0.876 61.440 62.300 0.027 0.000 0.850 637 V CB 1.851 33.734 31.823 0.100 0.000 0.992 637 V HN 0.827 nan 8.190 nan 0.000 0.426 638 K N 3.983 124.253 120.400 -0.217 0.000 2.156 638 K HA 0.774 5.094 4.320 -0.000 0.000 0.254 638 K C -1.550 174.818 176.600 -0.387 0.000 0.950 638 K CA -0.453 55.739 56.287 -0.159 0.000 0.849 638 K CB 2.087 34.539 32.500 -0.080 0.000 1.100 638 K HN 0.455 nan 8.250 nan 0.000 0.434 639 F N 0.727 120.672 119.950 -0.008 0.000 2.565 639 F HA 0.367 4.894 4.527 0.000 0.000 0.313 639 F C -0.190 175.600 175.800 -0.017 0.000 1.091 639 F CA -0.758 57.229 58.000 -0.021 0.000 0.915 639 F CB 2.297 41.290 39.000 -0.011 0.000 1.208 639 F HN 0.462 nan 8.300 nan 0.000 0.453 640 E N 2.180 122.471 120.200 0.152 0.000 2.304 640 E HA 0.388 4.738 4.350 -0.000 0.000 0.277 640 E C -1.841 174.807 176.600 0.081 0.000 0.898 640 E CA -0.653 55.802 56.400 0.091 0.000 0.764 640 E CB 2.096 31.822 29.700 0.042 0.000 1.216 640 E HN 0.703 nan 8.360 nan 0.000 0.419 641 Q N 3.368 123.209 119.800 0.068 0.000 2.271 641 Q HA 0.533 4.873 4.340 -0.000 0.000 0.268 641 Q C -0.780 175.245 176.000 0.042 0.000 1.021 641 Q CA -0.125 55.713 55.803 0.059 0.000 0.802 641 Q CB 1.741 30.518 28.738 0.065 0.000 1.282 641 Q HN 0.687 nan 8.270 nan 0.000 0.431 642 A N 2.597 125.439 122.820 0.036 0.000 1.898 642 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 642 A C 0.525 178.125 177.584 0.027 0.000 1.183 642 A CA 1.514 53.568 52.037 0.028 0.000 0.622 642 A CB 0.095 19.110 19.000 0.025 0.000 0.824 642 A HN 0.757 nan 8.150 nan 0.000 0.444 643 S N -2.594 113.124 115.700 0.030 0.000 2.596 643 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 643 S C 0.223 174.844 174.600 0.035 0.000 1.155 643 S CA 0.168 58.385 58.200 0.029 0.000 0.827 643 S CB 1.254 64.469 63.200 0.024 0.000 1.130 643 S HN 0.287 nan 8.310 nan 0.000 0.467 644 E N 1.004 121.224 120.200 0.034 0.000 2.118 644 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 644 E C 1.644 178.272 176.600 0.047 0.000 0.992 644 E CA 1.898 58.323 56.400 0.042 0.000 0.804 644 E CB -0.190 29.534 29.700 0.039 0.000 0.741 644 E HN 0.759 nan 8.360 nan 0.000 0.458 645 S N -0.320 115.404 115.700 0.040 0.000 2.528 645 S HA 0.037 4.507 4.470 -0.000 0.000 0.219 645 S C 0.505 175.130 174.600 0.042 0.000 0.985 645 S CA -0.203 58.020 58.200 0.040 0.000 0.914 645 S CB 0.150 63.368 63.200 0.030 0.000 0.776 645 S HN 0.044 nan 8.310 nan 0.000 0.526 646 E N 2.679 122.904 120.200 0.043 0.000 2.314 646 E HA 0.481 4.831 4.350 -0.000 0.000 0.262 646 E C -2.699 173.936 176.600 0.058 0.000 1.093 646 E CA -2.816 53.611 56.400 0.045 0.000 0.908 646 E CB -0.141 29.582 29.700 0.039 0.000 1.091 646 E HN 0.159 nan 8.360 nan 0.000 0.425 647 P HA 0.092 nan 4.420 nan 0.000 0.272 647 P C -0.538 176.812 177.300 0.083 0.000 1.223 647 P CA -0.002 63.146 63.100 0.081 0.000 0.784 647 P CB 0.410 32.158 31.700 0.081 0.000 0.923 648 T N 1.931 116.550 114.554 0.108 0.000 2.806 648 T HA 0.284 4.634 4.350 -0.000 0.000 0.290 648 T C 0.075 174.821 174.700 0.076 0.000 0.966 648 T CA -0.100 62.068 62.100 0.113 0.000 1.060 648 T CB -0.039 68.932 68.868 0.171 0.000 0.927 648 T HN 0.225 nan 8.240 nan 0.000 0.485 649 T N 3.519 118.090 114.554 0.029 0.000 2.743 649 T HA 0.405 4.755 4.350 -0.000 0.000 0.293 649 T C 0.016 174.612 174.700 -0.173 0.000 0.945 649 T CA -0.463 61.597 62.100 -0.066 0.000 1.030 649 T CB 0.500 69.337 68.868 -0.051 0.000 0.912 649 T HN 0.300 nan 8.240 nan 0.000 0.483 650 V N 4.361 124.019 119.914 -0.426 0.000 2.398 650 V HA 0.650 4.770 4.120 -0.000 0.000 0.286 650 V C 0.180 175.945 176.094 -0.548 0.000 1.026 650 V CA -0.733 61.182 62.300 -0.640 0.000 0.868 650 V CB 1.436 32.699 31.823 -0.933 0.000 0.982 650 V HN 1.038 nan 8.190 nan 0.000 0.443 651 S N 4.813 120.298 115.700 -0.359 0.000 2.548 651 S HA 0.919 5.389 4.470 -0.000 0.000 0.286 651 S C -1.151 173.381 174.600 -0.113 0.000 1.098 651 S CA -0.723 57.322 58.200 -0.258 0.000 0.930 651 S CB 2.090 65.147 63.200 -0.237 0.000 1.070 651 S HN 0.846 nan 8.310 nan 0.000 0.480 652 Y N -1.245 118.973 120.300 -0.136 0.000 2.571 652 Y HA 0.813 5.363 4.550 -0.000 0.000 0.341 652 Y C -1.089 174.750 175.900 -0.102 0.000 1.076 652 Y CA -1.063 56.971 58.100 -0.109 0.000 1.029 652 Y CB 1.303 39.682 38.460 -0.135 0.000 1.308 652 Y HN 0.688 nan 8.280 nan 0.000 0.461 653 E N 3.350 123.587 120.200 0.060 0.000 2.265 653 E HA 0.591 4.941 4.350 -0.000 0.000 0.262 653 E C -1.571 175.064 176.600 0.058 0.000 0.889 653 E CA -0.589 55.822 56.400 0.020 0.000 0.789 653 E CB 2.686 32.372 29.700 -0.024 0.000 1.221 653 E HN 0.670 nan 8.360 nan 0.000 0.414 654 I N 1.905 122.509 120.570 0.057 0.000 2.534 654 I HA 0.560 4.730 4.170 -0.000 0.000 0.288 654 I C -0.423 175.698 176.117 0.007 0.000 1.077 654 I CA -0.842 60.470 61.300 0.021 0.000 1.051 654 I CB 1.945 39.930 38.000 -0.024 0.000 1.234 654 I HN 0.460 nan 8.210 nan 0.000 0.425 655 A N 3.589 126.411 122.820 0.004 0.000 2.311 655 A HA 0.831 5.151 4.320 -0.000 0.000 0.334 655 A C 0.789 178.372 177.584 -0.001 0.000 1.139 655 A CA 0.105 52.142 52.037 0.001 0.000 0.830 655 A CB 1.205 20.206 19.000 0.001 0.000 1.234 655 A HN 1.280 nan 8.150 nan 0.000 0.483 656 G N 0.703 109.502 108.800 -0.001 0.000 2.157 656 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 656 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 656 G C 0.090 174.989 174.900 -0.000 0.000 0.979 656 G CA 0.139 45.239 45.100 -0.000 0.000 0.650 656 G HN 0.815 nan 8.290 nan 0.000 0.529 657 N N 0.717 119.415 118.700 -0.003 0.000 2.354 657 N HA 0.348 5.088 4.740 -0.000 0.000 0.246 657 N C 0.679 176.191 175.510 0.002 0.000 1.285 657 N CA 0.307 53.356 53.050 -0.002 0.000 0.925 657 N CB 0.468 38.949 38.487 -0.010 0.000 1.174 657 N HN 0.246 nan 8.380 nan 0.000 0.478 658 S N 1.763 117.467 115.700 0.006 0.000 2.558 658 S HA 0.095 4.565 4.470 -0.000 0.000 0.288 658 S C -1.978 172.625 174.600 0.005 0.000 1.318 658 S CA -0.627 57.578 58.200 0.008 0.000 1.056 658 S CB 0.257 63.464 63.200 0.012 0.000 0.853 658 S HN 0.463 nan 8.310 nan 0.000 0.505 659 P HA 0.227 nan 4.420 nan 0.000 0.281 659 P C -0.651 176.652 177.300 0.005 0.000 1.249 659 P CA -0.422 62.680 63.100 0.004 0.000 0.810 659 P CB 0.308 32.011 31.700 0.004 0.000 1.008 660 N N -1.719 116.984 118.700 0.005 0.000 2.738 660 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 660 N C -0.129 175.385 175.510 0.007 0.000 1.047 660 N CA 1.406 54.459 53.050 0.006 0.000 0.707 660 N CB -1.807 36.683 38.487 0.005 0.000 0.937 660 N HN 0.710 nan 8.380 nan 0.000 0.545 661 A N -0.409 122.415 122.820 0.006 0.000 2.524 661 A HA 0.794 5.114 4.320 -0.000 0.000 0.286 661 A C -0.768 176.819 177.584 0.005 0.000 1.203 661 A CA -0.617 51.425 52.037 0.008 0.000 0.736 661 A CB 1.849 20.854 19.000 0.010 0.000 1.322 661 A HN 0.045 nan 8.150 nan 0.000 0.424 662 E N 0.866 121.071 120.200 0.008 0.000 2.234 662 E HA 0.524 4.874 4.350 -0.000 0.000 0.266 662 E C -1.207 175.399 176.600 0.010 0.000 0.877 662 E CA -0.784 55.619 56.400 0.004 0.000 0.758 662 E CB 2.065 31.771 29.700 0.010 0.000 1.170 662 E HN 0.457 nan 8.360 nan 0.000 0.415 663 R N 0.679 121.176 120.500 -0.005 0.000 2.575 663 R HA 0.429 4.769 4.340 -0.000 0.000 0.293 663 R C 0.112 176.429 176.300 0.028 0.000 0.983 663 R CA -0.838 55.273 56.100 0.018 0.000 0.887 663 R CB 1.953 32.253 30.300 -0.000 0.000 1.184 663 R HN 0.659 nan 8.270 nan 0.000 0.445 664 G N 1.480 110.330 108.800 0.082 0.000 2.491 664 G HA2 0.265 4.225 3.960 -0.000 0.000 0.238 664 G HA3 0.265 4.225 3.960 -0.000 0.000 0.238 664 G C -1.007 173.901 174.900 0.012 0.000 1.277 664 G CA 0.181 45.295 45.100 0.025 0.000 0.851 664 G HN 0.389 nan 8.290 nan 0.000 0.573 665 F N 2.147 121.742 119.950 -0.592 0.000 2.730 665 F HA 0.490 5.017 4.527 0.000 0.000 0.335 665 F C -0.755 174.723 175.800 -0.535 0.000 1.212 665 F CA -1.034 56.711 58.000 -0.425 0.000 1.016 665 F CB 1.067 39.907 39.000 -0.267 0.000 1.290 665 F HN 0.657 nan 8.300 nan 0.000 0.495 666 H N 4.865 123.895 119.070 -0.067 0.000 2.980 666 H HA 0.601 5.157 4.556 -0.000 0.000 0.367 666 H C -0.927 174.372 175.328 -0.050 0.000 1.206 666 H CA -1.173 54.794 56.048 -0.136 0.000 1.126 666 H CB 1.863 31.429 29.762 -0.328 0.000 1.838 666 H HN 0.241 nan 8.280 nan 0.000 0.552 667 I N 2.654 123.285 120.570 0.101 0.000 2.352 667 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 667 I C 0.473 176.683 176.117 0.154 0.000 1.036 667 I CA 0.166 61.540 61.300 0.123 0.000 1.336 667 I CB -0.154 37.905 38.000 0.098 0.000 1.407 667 I HN 0.578 nan 8.210 nan 0.000 0.497 668 H N 4.000 123.076 119.070 0.010 0.000 2.544 668 H HA 0.166 4.722 4.556 -0.000 0.000 0.342 668 H C 0.692 175.948 175.328 -0.120 0.000 1.185 668 H CA -0.517 55.539 56.048 0.014 0.000 1.264 668 H CB 2.343 32.137 29.762 0.054 0.000 1.607 668 H HN 0.583 nan 8.280 nan 0.000 0.550 669 E N 1.452 121.570 120.200 -0.137 0.000 2.077 669 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 669 E C -0.500 175.765 176.600 -0.558 0.000 0.989 669 E CA 1.120 57.236 56.400 -0.473 0.000 0.800 669 E CB 0.284 29.458 29.700 -0.877 0.000 0.746 669 E HN 0.232 nan 8.360 nan 0.000 0.452 670 F N -1.010 118.939 119.950 -0.002 0.000 2.508 670 F HA 0.430 4.957 4.527 -0.000 0.000 0.325 670 F C 0.909 176.685 175.800 -0.041 0.000 1.090 670 F CA -0.882 57.097 58.000 -0.035 0.000 0.945 670 F CB 1.850 40.846 39.000 -0.007 0.000 1.156 670 F HN -0.159 nan 8.300 nan 0.000 0.463 671 G N 1.003 109.883 108.800 0.134 0.000 3.574 671 G HA2 0.091 4.051 3.960 -0.000 0.000 0.262 671 G HA3 0.091 4.051 3.960 -0.000 0.000 0.262 671 G C -0.756 174.177 174.900 0.055 0.000 1.231 671 G CA -0.093 45.038 45.100 0.052 0.000 1.608 671 G HN 0.484 nan 8.290 nan 0.000 0.628 672 D N 0.615 121.066 120.400 0.086 0.000 2.414 672 D HA 0.466 5.106 4.640 -0.000 0.000 0.232 672 D C 0.600 176.916 176.300 0.027 0.000 1.070 672 D CA -0.728 53.294 54.000 0.036 0.000 0.839 672 D CB 1.578 42.383 40.800 0.008 0.000 1.079 672 D HN 0.038 nan 8.370 nan 0.000 0.521 673 A N 2.923 125.748 122.820 0.009 0.000 2.507 673 A HA 0.113 4.433 4.320 -0.000 0.000 0.270 673 A C 1.551 179.134 177.584 -0.002 0.000 1.318 673 A CA 0.181 52.220 52.037 0.004 0.000 0.924 673 A CB -0.368 18.634 19.000 0.002 0.000 1.061 673 A HN 0.573 nan 8.150 nan 0.000 0.516 674 T N -2.717 111.833 114.554 -0.006 0.000 3.035 674 T HA -0.021 4.329 4.350 -0.000 0.000 0.268 674 T C 0.649 175.345 174.700 -0.007 0.000 1.109 674 T CA 1.153 63.247 62.100 -0.011 0.000 1.119 674 T CB -0.258 68.598 68.868 -0.020 0.000 0.900 674 T HN 0.334 nan 8.240 nan 0.000 0.503 675 N N 0.737 119.436 118.700 -0.003 0.000 2.750 675 N HA 0.420 5.160 4.740 -0.000 0.000 0.253 675 N C 0.775 176.287 175.510 0.003 0.000 1.408 675 N CA 0.471 53.522 53.050 0.001 0.000 0.780 675 N CB 0.520 39.009 38.487 0.002 0.000 1.191 675 N HN 0.420 nan 8.380 nan 0.000 0.511 676 G N 1.359 110.158 108.800 -0.001 0.000 2.651 676 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.315 676 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.315 676 G C 0.859 175.752 174.900 -0.011 0.000 1.258 676 G CA 0.577 45.674 45.100 -0.005 0.000 1.002 676 G HN 0.573 nan 8.290 nan 0.000 0.551 677 c N 0.289 118.877 118.600 -0.021 0.000 2.906 677 c HA 0.415 4.985 4.570 -0.000 0.000 0.274 677 c C 2.844 176.920 174.090 -0.022 0.000 1.257 677 c CA 0.533 56.835 56.329 -0.045 0.000 1.695 677 c CB -0.788 41.669 42.510 -0.088 0.000 1.958 677 c HN 0.517 nan 8.230 nan 0.000 0.619 678 V N 2.096 122.016 119.914 0.010 0.000 2.358 678 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 678 V C 2.417 178.555 176.094 0.073 0.000 1.047 678 V CA 2.624 64.950 62.300 0.042 0.000 1.035 678 V CB -0.763 31.081 31.823 0.036 0.000 0.658 678 V HN 0.710 nan 8.190 nan 0.000 0.452 679 S N 0.742 116.477 115.700 0.057 0.000 2.607 679 S HA 0.118 4.588 4.470 -0.000 0.000 0.224 679 S C 1.876 176.570 174.600 0.156 0.000 0.969 679 S CA 0.713 58.959 58.200 0.077 0.000 0.927 679 S CB -0.217 62.999 63.200 0.025 0.000 0.772 679 S HN 0.535 nan 8.310 nan 0.000 0.533 680 A N 1.596 124.500 122.820 0.140 0.000 2.121 680 A HA 0.455 4.775 4.320 -0.000 0.000 0.218 680 A C 1.632 179.404 177.584 0.314 0.000 1.154 680 A CA 0.825 52.974 52.037 0.188 0.000 0.679 680 A CB -1.324 17.698 19.000 0.037 0.000 0.795 680 A HN 1.447 nan 8.150 nan 0.000 0.458 681 G N -1.065 107.933 108.800 0.330 0.000 2.642 681 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.231 681 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.231 681 G C -2.531 172.546 174.900 0.295 0.000 1.338 681 G CA -0.190 45.113 45.100 0.340 0.000 0.883 681 G HN 0.535 nan 8.290 nan 0.000 0.570 682 P HA 0.294 nan 4.420 nan 0.000 0.293 682 P C -0.166 177.040 177.300 -0.157 0.000 1.304 682 P CA -0.501 62.598 63.100 -0.001 0.000 0.767 682 P CB 0.363 31.997 31.700 -0.110 0.000 1.247 683 H N -0.915 117.834 119.070 -0.535 0.000 2.928 683 H HA 0.002 4.558 4.556 -0.000 0.000 0.338 683 H C 0.061 175.174 175.328 -0.358 0.000 1.047 683 H CA -0.577 55.124 56.048 -0.578 0.000 1.435 683 H CB -0.076 29.408 29.762 -0.463 0.000 1.428 683 H HN 0.284 nan 8.280 nan 0.000 0.590 684 F N 3.640 123.445 119.950 -0.241 0.000 2.557 684 F HA -0.030 4.497 4.527 -0.000 0.000 0.384 684 F C 0.286 175.954 175.800 -0.221 0.000 1.057 684 F CA -0.378 57.479 58.000 -0.238 0.000 1.169 684 F CB -0.103 38.790 39.000 -0.177 0.000 1.070 684 F HN 0.505 nan 8.300 nan 0.000 0.554 685 N N 7.818 126.154 118.700 -0.607 0.000 2.673 685 N HA 0.285 5.025 4.740 -0.000 0.000 0.265 685 N C -2.157 173.027 175.510 -0.543 0.000 1.709 685 N CA -1.315 51.411 53.050 -0.539 0.000 0.792 685 N CB 0.516 38.717 38.487 -0.476 0.000 1.286 685 N HN 0.242 nan 8.380 nan 0.000 0.506 686 P HA -0.019 nan 4.420 nan 0.000 0.220 686 P C 0.509 177.515 177.300 -0.490 0.000 1.148 686 P CA 0.839 63.514 63.100 -0.708 0.000 0.803 686 P CB -0.006 31.096 31.700 -0.998 0.000 0.782 687 F N 0.123 119.963 119.950 -0.183 0.000 2.765 687 F HA 0.262 4.789 4.527 -0.000 0.000 0.302 687 F C 1.011 176.771 175.800 -0.067 0.000 1.111 687 F CA -0.557 57.382 58.000 -0.102 0.000 1.359 687 F CB -0.772 38.174 39.000 -0.090 0.000 1.097 687 F HN -0.163 nan 8.300 nan 0.000 0.577 688 K N 0.769 121.191 120.400 0.037 0.000 3.244 688 K HA -0.226 4.094 4.320 -0.000 0.000 0.270 688 K C -0.164 176.479 176.600 0.071 0.000 1.016 688 K CA 0.487 56.792 56.287 0.030 0.000 0.754 688 K CB -1.316 31.197 32.500 0.022 0.000 1.326 688 K HN 0.369 nan 8.250 nan 0.000 0.465 689 K N 0.362 120.833 120.400 0.119 0.000 2.168 689 K HA 0.325 4.645 4.320 -0.000 0.000 0.239 689 K C 0.832 177.513 176.600 0.135 0.000 0.999 689 K CA -0.529 55.821 56.287 0.104 0.000 0.900 689 K CB 0.938 33.489 32.500 0.085 0.000 1.111 689 K HN 0.231 nan 8.250 nan 0.000 0.452 690 T N -1.849 112.710 114.554 0.009 0.000 2.849 690 T HA 0.060 4.410 4.350 -0.000 0.000 0.284 690 T C 0.074 174.517 174.700 -0.429 0.000 1.004 690 T CA -0.582 61.478 62.100 -0.066 0.000 1.021 690 T CB 0.636 69.473 68.868 -0.051 0.000 1.013 690 T HN 0.561 nan 8.240 nan 0.000 0.527 691 H N -0.300 118.370 119.070 -0.667 0.000 2.848 691 H HA 0.517 5.073 4.556 -0.000 0.000 0.341 691 H C 0.484 175.598 175.328 -0.357 0.000 1.060 691 H CA 1.371 56.930 56.048 -0.815 0.000 1.444 691 H CB -0.173 29.354 29.762 -0.393 0.000 1.446 691 H HN 1.024 nan 8.280 nan 0.000 0.583 692 G N 1.958 110.223 108.800 -0.891 0.000 2.870 692 G HA2 0.586 4.546 3.960 -0.000 0.000 0.299 692 G HA3 0.586 4.546 3.960 -0.000 0.000 0.299 692 G C -1.251 173.370 174.900 -0.465 0.000 1.324 692 G CA -0.449 44.346 45.100 -0.508 0.000 0.808 692 G HN 0.876 nan 8.290 nan 0.000 0.535 693 A N -0.093 122.588 122.820 -0.233 0.000 2.322 693 A HA 0.668 4.988 4.320 -0.000 0.000 0.269 693 A C -1.162 176.345 177.584 -0.129 0.000 1.094 693 A CA -0.947 51.002 52.037 -0.147 0.000 0.807 693 A CB 0.660 19.605 19.000 -0.091 0.000 1.047 693 A HN 0.302 nan 8.150 nan 0.000 0.487 694 P HA -0.166 nan 4.420 nan 0.000 0.216 694 P C 1.340 178.603 177.300 -0.062 0.000 1.150 694 P CA 2.361 65.406 63.100 -0.092 0.000 0.843 694 P CB -0.042 31.563 31.700 -0.158 0.000 0.787 695 T N -5.385 109.132 114.554 -0.061 0.000 3.129 695 T HA 0.065 4.415 4.350 -0.000 0.000 0.251 695 T C 0.442 175.118 174.700 -0.040 0.000 1.117 695 T CA -0.128 61.949 62.100 -0.038 0.000 1.034 695 T CB -0.606 68.243 68.868 -0.032 0.000 0.968 695 T HN -0.060 nan 8.240 nan 0.000 0.526 696 D N 1.934 122.299 120.400 -0.058 0.000 2.345 696 D HA 0.153 4.793 4.640 -0.000 0.000 0.247 696 D C 1.078 177.347 176.300 -0.051 0.000 1.108 696 D CA -0.335 53.629 54.000 -0.060 0.000 0.894 696 D CB 1.220 41.968 40.800 -0.087 0.000 1.203 696 D HN 0.237 nan 8.370 nan 0.000 0.430 697 E N 0.745 120.919 120.200 -0.044 0.000 2.106 697 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 697 E C -0.070 176.503 176.600 -0.046 0.000 0.984 697 E CA 0.683 57.059 56.400 -0.040 0.000 0.806 697 E CB 0.413 30.090 29.700 -0.039 0.000 0.750 697 E HN 0.154 nan 8.360 nan 0.000 0.458 698 V N 3.269 123.149 119.914 -0.057 0.000 2.334 698 V HA 0.259 4.379 4.120 -0.000 0.000 0.267 698 V C -0.080 175.951 176.094 -0.105 0.000 1.040 698 V CA -0.107 62.155 62.300 -0.063 0.000 0.866 698 V CB 0.455 32.242 31.823 -0.059 0.000 1.019 698 V HN 0.234 nan 8.190 nan 0.000 0.468 699 R N 2.056 122.499 120.500 -0.095 0.000 2.733 699 R HA 0.552 4.892 4.340 -0.000 0.000 0.272 699 R C -1.009 175.251 176.300 -0.068 0.000 1.029 699 R CA -1.102 54.893 56.100 -0.175 0.000 0.888 699 R CB 1.305 31.515 30.300 -0.151 0.000 1.251 699 R HN 0.590 nan 8.270 nan 0.000 0.464 700 H N -0.062 118.982 119.070 -0.043 0.000 2.790 700 H HA 0.041 4.597 4.556 0.000 0.000 0.358 700 H C 1.190 176.496 175.328 -0.036 0.000 1.103 700 H CA -0.448 55.580 56.048 -0.034 0.000 1.426 700 H CB 1.394 31.172 29.762 0.026 0.000 1.424 700 H HN 0.291 nan 8.280 nan 0.000 0.599 701 V N 2.934 122.863 119.914 0.026 0.000 2.370 701 V HA -0.266 3.854 4.120 -0.000 0.000 0.252 701 V C 2.280 178.443 176.094 0.114 0.000 1.068 701 V CA 2.373 64.679 62.300 0.010 0.000 1.061 701 V CB -0.698 30.987 31.823 -0.230 0.000 0.656 701 V HN 1.081 nan 8.190 nan 0.000 0.455 702 G N -0.942 107.942 108.800 0.139 0.000 2.920 702 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.208 702 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.208 702 G C 0.143 175.130 174.900 0.144 0.000 1.159 702 G CA -0.131 45.075 45.100 0.176 0.000 0.784 702 G HN 0.445 nan 8.290 nan 0.000 0.535 703 D N 0.729 121.215 120.400 0.143 0.000 2.346 703 D HA 0.249 4.889 4.640 -0.000 0.000 0.260 703 D C 1.034 177.390 176.300 0.094 0.000 1.252 703 D CA 0.241 54.329 54.000 0.147 0.000 0.895 703 D CB 1.142 41.929 40.800 -0.021 0.000 1.097 703 D HN 0.139 nan 8.370 nan 0.000 0.489 704 M N 1.204 120.863 119.600 0.098 0.000 2.484 704 M HA 0.232 4.712 4.480 -0.000 0.000 0.307 704 M C 1.098 177.371 176.300 -0.046 0.000 1.149 704 M CA -0.360 54.925 55.300 -0.026 0.000 0.972 704 M CB 0.638 33.260 32.600 0.037 0.000 1.400 704 M HN 0.520 nan 8.290 nan 0.000 0.508 705 G N 2.013 110.832 108.800 0.032 0.000 2.539 705 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.256 705 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.256 705 G C -0.482 174.441 174.900 0.039 0.000 1.233 705 G CA -0.591 44.521 45.100 0.019 0.000 0.936 705 G HN 0.472 nan 8.290 nan 0.000 0.571 706 N N 0.290 118.992 118.700 0.004 0.000 2.417 706 N HA 0.552 5.291 4.740 -0.000 0.000 0.300 706 N C 0.221 175.692 175.510 -0.064 0.000 1.102 706 N CA 0.275 53.319 53.050 -0.010 0.000 0.886 706 N CB 1.965 40.454 38.487 0.003 0.000 1.203 706 N HN 1.187 nan 8.380 nan 0.000 0.496 707 V N -0.946 118.881 119.914 -0.145 0.000 2.532 707 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 707 V C 0.213 176.264 176.094 -0.072 0.000 1.041 707 V CA -0.816 61.366 62.300 -0.196 0.000 0.926 707 V CB 1.193 32.660 31.823 -0.593 0.000 0.992 707 V HN 0.394 nan 8.190 nan 0.000 0.457 708 K N 2.935 123.339 120.400 0.006 0.000 2.205 708 K HA 0.512 4.832 4.320 -0.000 0.000 0.279 708 K C 0.255 176.866 176.600 0.018 0.000 1.027 708 K CA -0.119 56.178 56.287 0.016 0.000 0.932 708 K CB 1.413 33.932 32.500 0.032 0.000 1.032 708 K HN 1.025 nan 8.250 nan 0.000 0.466 709 T N -0.820 113.738 114.554 0.006 0.000 2.895 709 T HA 0.253 4.603 4.350 -0.000 0.000 0.283 709 T C -0.106 174.598 174.700 0.007 0.000 1.014 709 T CA -1.094 61.009 62.100 0.006 0.000 1.037 709 T CB 1.327 70.193 68.868 -0.002 0.000 1.006 709 T HN 0.590 nan 8.240 nan 0.000 0.468 710 D N 0.893 121.296 120.400 0.006 0.000 2.507 710 D HA 0.122 4.762 4.640 -0.000 0.000 0.280 710 D C 1.386 177.688 176.300 0.002 0.000 1.219 710 D CA -0.661 53.341 54.000 0.004 0.000 1.085 710 D CB 0.335 41.135 40.800 0.001 0.000 1.134 710 D HN 0.626 nan 8.370 nan 0.000 0.583 711 E N -0.313 119.888 120.200 0.001 0.000 2.347 711 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 711 E C 0.279 176.880 176.600 0.001 0.000 1.008 711 E CA 0.804 57.205 56.400 0.001 0.000 0.852 711 E CB -0.826 28.874 29.700 0.001 0.000 0.783 711 E HN 0.575 nan 8.360 nan 0.000 0.505 712 N N 0.145 118.845 118.700 -0.000 0.000 2.230 712 N HA 0.190 4.930 4.740 -0.000 0.000 0.202 712 N C 0.605 176.115 175.510 -0.000 0.000 1.119 712 N CA 0.288 53.337 53.050 -0.001 0.000 0.851 712 N CB 0.960 39.446 38.487 -0.002 0.000 0.990 712 N HN 0.339 nan 8.380 nan 0.000 0.497 713 G N 0.398 109.198 108.800 0.000 0.000 2.143 713 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.249 713 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.249 713 G C -0.124 174.775 174.900 -0.001 0.000 0.981 713 G CA -0.122 44.978 45.100 0.000 0.000 0.665 713 G HN 0.150 nan 8.290 nan 0.000 0.528 714 V N 0.755 120.669 119.914 0.001 0.000 2.439 714 V HA 0.768 4.888 4.120 -0.000 0.000 0.282 714 V C 0.645 176.747 176.094 0.013 0.000 1.039 714 V CA -0.095 62.207 62.300 0.003 0.000 0.913 714 V CB 1.608 33.429 31.823 -0.003 0.000 0.983 714 V HN 1.130 nan 8.190 nan 0.000 0.460 715 A N 5.274 128.111 122.820 0.030 0.000 2.288 715 A HA 0.800 5.120 4.320 -0.000 0.000 0.320 715 A C -0.350 177.311 177.584 0.128 0.000 1.217 715 A CA -0.613 51.480 52.037 0.094 0.000 0.840 715 A CB 0.795 19.828 19.000 0.055 0.000 1.179 715 A HN 0.787 nan 8.150 nan 0.000 0.504 716 K N 2.320 122.737 120.400 0.029 0.000 2.513 716 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 716 K C -0.356 175.961 176.600 -0.472 0.000 0.939 716 K CA -0.029 56.114 56.287 -0.240 0.000 0.793 716 K CB 1.931 34.339 32.500 -0.154 0.000 1.241 716 K HN 1.307 nan 8.250 nan 0.000 0.431 717 G N 0.701 108.861 108.800 -1.065 0.000 2.342 717 G HA2 0.459 4.419 3.960 -0.000 0.000 0.297 717 G HA3 0.459 4.419 3.960 -0.000 0.000 0.297 717 G C -1.715 172.714 174.900 -0.785 0.000 1.313 717 G CA -0.389 44.255 45.100 -0.759 0.000 0.830 717 G HN 0.778 nan 8.290 nan 0.000 0.506 718 S N -1.370 114.181 115.700 -0.248 0.000 2.547 718 S HA 0.894 5.364 4.470 -0.000 0.000 0.270 718 S C -1.088 173.568 174.600 0.093 0.000 1.150 718 S CA -0.568 57.542 58.200 -0.150 0.000 0.850 718 S CB 1.757 64.848 63.200 -0.181 0.000 1.118 718 S HN 2.141 nan 8.310 nan 0.000 0.461 719 F N -1.323 118.677 119.950 0.084 0.000 2.713 719 F HA 0.785 5.312 4.527 0.000 0.000 0.311 719 F C -1.239 174.610 175.800 0.081 0.000 1.141 719 F CA -1.177 56.877 58.000 0.089 0.000 0.939 719 F CB 1.043 40.119 39.000 0.127 0.000 1.325 719 F HN 0.635 nan 8.300 nan 0.000 0.453 720 K N 0.698 121.279 120.400 0.302 0.000 2.156 720 K HA 0.545 4.865 4.320 -0.000 0.000 0.254 720 K C -1.810 174.991 176.600 0.336 0.000 0.950 720 K CA -0.759 55.656 56.287 0.214 0.000 0.849 720 K CB 2.058 34.636 32.500 0.131 0.000 1.100 720 K HN 0.803 nan 8.250 nan 0.000 0.434 721 D N -0.446 120.115 120.400 0.268 0.000 2.934 721 D HA 0.197 4.837 4.640 -0.000 0.000 0.230 721 D C -0.414 175.990 176.300 0.173 0.000 1.204 721 D CA -0.328 53.827 54.000 0.258 0.000 0.873 721 D CB 1.820 42.842 40.800 0.369 0.000 1.645 721 D HN 0.268 nan 8.370 nan 0.000 0.502 722 S N 1.911 117.692 115.700 0.134 0.000 2.539 722 S HA 0.185 4.655 4.470 -0.000 0.000 0.221 722 S C 1.382 176.048 174.600 0.111 0.000 0.987 722 S CA -0.264 58.000 58.200 0.107 0.000 0.929 722 S CB 0.154 63.399 63.200 0.076 0.000 0.832 722 S HN 0.516 nan 8.310 nan 0.000 0.492 723 L N 0.608 121.910 121.223 0.131 0.000 2.298 723 L HA 0.337 4.677 4.340 -0.000 0.000 0.209 723 L C 0.202 177.173 176.870 0.169 0.000 1.084 723 L CA 0.553 55.483 54.840 0.150 0.000 0.816 723 L CB 0.032 42.177 42.059 0.144 0.000 0.967 723 L HN 0.229 nan 8.230 nan 0.000 0.460 724 I N 1.222 121.900 120.570 0.180 0.000 2.471 724 I HA 0.017 4.187 4.170 -0.000 0.000 0.286 724 I C -0.098 176.107 176.117 0.147 0.000 1.079 724 I CA 0.587 61.999 61.300 0.186 0.000 1.398 724 I CB 0.394 38.540 38.000 0.244 0.000 1.403 724 I HN 0.066 nan 8.210 nan 0.000 0.530 725 K N 6.370 126.835 120.400 0.108 0.000 2.435 725 K HA 0.509 4.829 4.320 -0.000 0.000 0.251 725 K C -0.166 176.436 176.600 0.005 0.000 0.954 725 K CA -0.793 55.537 56.287 0.072 0.000 0.820 725 K CB 2.485 35.036 32.500 0.085 0.000 1.292 725 K HN 0.478 nan 8.250 nan 0.000 0.436 726 L N 1.948 123.169 121.223 -0.003 0.000 2.728 726 L HA 0.380 4.720 4.340 -0.000 0.000 0.238 726 L C -0.172 176.684 176.870 -0.024 0.000 1.143 726 L CA 0.161 54.974 54.840 -0.046 0.000 0.937 726 L CB 0.042 42.084 42.059 -0.029 0.000 1.225 726 L HN 0.434 nan 8.230 nan 0.000 0.507 727 I N -0.357 120.216 120.570 0.003 0.000 2.569 727 I HA 0.669 4.839 4.170 -0.000 0.000 0.290 727 I C 0.334 176.467 176.117 0.027 0.000 1.088 727 I CA -0.622 60.686 61.300 0.013 0.000 1.047 727 I CB 2.007 40.020 38.000 0.022 0.000 1.237 727 I HN 0.073 nan 8.210 nan 0.000 0.421 728 G N 6.369 115.183 108.800 0.024 0.000 2.631 728 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.504 728 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.504 728 G C -2.439 172.487 174.900 0.042 0.000 1.306 728 G CA -0.431 44.692 45.100 0.038 0.000 0.897 728 G HN 0.464 nan 8.290 nan 0.000 0.520 729 P HA -0.000 nan 4.420 nan 0.000 0.226 729 P C 1.413 178.758 177.300 0.076 0.000 1.153 729 P CA 2.208 65.343 63.100 0.057 0.000 0.777 729 P CB -0.107 31.631 31.700 0.064 0.000 0.794 730 T N -4.370 110.245 114.554 0.101 0.000 3.186 730 T HA 0.163 4.513 4.350 -0.000 0.000 0.257 730 T C 0.715 175.515 174.700 0.166 0.000 1.029 730 T CA -0.403 61.802 62.100 0.174 0.000 0.916 730 T CB -0.774 68.162 68.868 0.113 0.000 1.041 730 T HN -0.048 nan 8.240 nan 0.000 0.562 731 S N 1.435 117.162 115.700 0.046 0.000 2.558 731 S HA 0.087 4.557 4.470 -0.000 0.000 0.293 731 S C 1.439 175.939 174.600 -0.167 0.000 1.292 731 S CA -0.051 58.126 58.200 -0.039 0.000 1.063 731 S CB 0.487 63.652 63.200 -0.057 0.000 0.831 731 S HN 0.649 nan 8.310 nan 0.000 0.499 732 V N 3.933 123.714 119.914 -0.222 0.000 3.649 732 V HA 0.319 4.439 4.120 -0.000 0.000 0.275 732 V C 0.547 176.424 176.094 -0.362 0.000 1.281 732 V CA -0.160 61.910 62.300 -0.384 0.000 1.143 732 V CB -0.460 31.139 31.823 -0.374 0.000 0.892 732 V HN 0.563 nan 8.190 nan 0.000 0.441 733 V N 2.791 122.542 119.914 -0.270 0.000 2.617 733 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 733 V C 1.717 177.705 176.094 -0.177 0.000 1.040 733 V CA 1.453 63.628 62.300 -0.208 0.000 1.149 733 V CB -0.216 31.525 31.823 -0.137 0.000 0.914 733 V HN 0.944 nan 8.190 nan 0.000 0.487 734 G N 4.205 112.918 108.800 -0.144 0.000 2.176 734 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 734 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 734 G C 0.398 175.226 174.900 -0.120 0.000 0.979 734 G CA 0.417 45.454 45.100 -0.105 0.000 0.641 734 G HN 0.637 nan 8.290 nan 0.000 0.530 735 R N -0.296 120.089 120.500 -0.191 0.000 2.748 735 R HA 0.801 5.141 4.340 -0.000 0.000 0.220 735 R C -0.131 176.104 176.300 -0.109 0.000 1.404 735 R CA -0.199 55.783 56.100 -0.197 0.000 1.039 735 R CB 0.559 30.616 30.300 -0.403 0.000 1.904 735 R HN 0.166 nan 8.270 nan 0.000 0.529 736 S N -0.223 115.436 115.700 -0.067 0.000 2.568 736 S HA 0.435 4.905 4.470 -0.000 0.000 0.293 736 S C -0.953 173.659 174.600 0.020 0.000 1.089 736 S CA -0.787 57.407 58.200 -0.010 0.000 0.945 736 S CB 2.350 65.556 63.200 0.010 0.000 1.077 736 S HN 0.208 nan 8.310 nan 0.000 0.485 737 V N 2.375 122.311 119.914 0.037 0.000 2.472 737 V HA 0.573 4.693 4.120 -0.000 0.000 0.290 737 V C -0.551 175.534 176.094 -0.016 0.000 1.037 737 V CA -0.503 61.819 62.300 0.037 0.000 0.908 737 V CB 1.560 33.443 31.823 0.101 0.000 0.985 737 V HN 0.660 nan 8.190 nan 0.000 0.454 738 V N 5.713 125.597 119.914 -0.050 0.000 2.540 738 V HA 0.515 4.635 4.120 -0.000 0.000 0.302 738 V C -0.517 175.545 176.094 -0.054 0.000 1.035 738 V CA -0.627 61.569 62.300 -0.173 0.000 0.873 738 V CB 1.932 33.439 31.823 -0.526 0.000 0.992 738 V HN 0.721 nan 8.190 nan 0.000 0.428 739 I N 4.327 124.868 120.570 -0.048 0.000 2.377 739 I HA 0.481 4.651 4.170 -0.000 0.000 0.293 739 I C 0.041 176.080 176.117 -0.131 0.000 0.987 739 I CA 0.243 61.561 61.300 0.031 0.000 1.185 739 I CB 0.825 38.856 38.000 0.052 0.000 1.341 739 I HN 0.615 nan 8.210 nan 0.000 0.455 740 H N 5.611 124.712 119.070 0.052 0.000 2.508 740 H HA 0.463 5.019 4.556 -0.000 0.000 0.344 740 H C 0.378 175.730 175.328 0.039 0.000 1.192 740 H CA -0.090 55.997 56.048 0.064 0.000 1.290 740 H CB 1.757 31.586 29.762 0.113 0.000 1.571 740 H HN 0.722 nan 8.280 nan 0.000 0.555 741 A N 1.790 124.717 122.820 0.177 0.000 2.178 741 A HA 0.194 4.514 4.320 -0.000 0.000 0.211 741 A C 1.227 178.870 177.584 0.099 0.000 1.157 741 A CA 0.850 52.949 52.037 0.103 0.000 0.780 741 A CB 0.016 19.062 19.000 0.077 0.000 0.828 741 A HN 0.657 nan 8.150 nan 0.000 0.476 742 G N -1.512 107.366 108.800 0.130 0.000 2.685 742 G HA2 0.490 4.450 3.960 -0.000 0.000 0.298 742 G HA3 0.490 4.450 3.960 -0.000 0.000 0.298 742 G C -0.786 174.161 174.900 0.078 0.000 1.277 742 G CA -0.563 44.588 45.100 0.084 0.000 0.986 742 G HN 0.244 nan 8.290 nan 0.000 0.487 743 Q N -0.057 119.775 119.800 0.053 0.000 2.288 743 Q HA 0.188 4.528 4.340 -0.000 0.000 0.254 743 Q C -0.842 175.191 176.000 0.055 0.000 0.932 743 Q CA -0.496 55.336 55.803 0.049 0.000 0.902 743 Q CB 0.980 29.739 28.738 0.036 0.000 1.203 743 Q HN 0.456 nan 8.270 nan 0.000 0.415 744 D N 2.368 122.816 120.400 0.080 0.000 2.312 744 D HA -0.027 4.613 4.640 -0.000 0.000 0.252 744 D C -0.111 176.257 176.300 0.113 0.000 1.150 744 D CA -0.238 53.840 54.000 0.131 0.000 0.870 744 D CB 1.065 42.012 40.800 0.245 0.000 1.153 744 D HN 0.659 nan 8.370 nan 0.000 0.457 745 D N 3.762 124.222 120.400 0.100 0.000 2.328 745 D HA -0.038 4.602 4.640 -0.000 0.000 0.226 745 D C 1.210 177.563 176.300 0.089 0.000 1.066 745 D CA -0.146 53.897 54.000 0.073 0.000 0.861 745 D CB -0.540 40.286 40.800 0.043 0.000 0.912 745 D HN 0.553 nan 8.370 nan 0.000 0.521 746 L N -1.206 120.111 121.223 0.156 0.000 4.232 746 L HA -0.238 4.102 4.340 -0.000 0.000 0.415 746 L C 1.329 178.225 176.870 0.042 0.000 1.168 746 L CA 0.234 55.120 54.840 0.076 0.000 0.966 746 L CB -2.073 39.993 42.059 0.011 0.000 2.052 746 L HN 0.426 nan 8.230 nan 0.000 0.887 747 G N -1.138 107.764 108.800 0.169 0.000 2.148 747 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.254 747 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.254 747 G C 0.624 175.541 174.900 0.028 0.000 0.981 747 G CA 0.567 45.727 45.100 0.099 0.000 0.670 747 G HN 0.293 nan 8.290 nan 0.000 0.528 748 K N 0.623 121.038 120.400 0.026 0.000 2.397 748 K HA 0.333 4.652 4.320 -0.000 0.000 0.202 748 K C 1.492 178.098 176.600 0.009 0.000 1.022 748 K CA 0.429 56.721 56.287 0.008 0.000 1.141 748 K CB 0.445 32.947 32.500 0.004 0.000 0.857 748 K HN 0.507 nan 8.250 nan 0.000 0.514 749 G N 0.916 109.724 108.800 0.014 0.000 2.563 749 G HA2 0.119 4.079 3.960 -0.000 0.000 0.283 749 G HA3 0.119 4.079 3.960 -0.000 0.000 0.283 749 G C -0.354 174.547 174.900 0.002 0.000 1.309 749 G CA -0.479 44.626 45.100 0.008 0.000 1.022 749 G HN 0.025 nan 8.290 nan 0.000 0.501 750 D N -0.336 120.064 120.400 0.001 0.000 2.352 750 D HA 0.201 4.841 4.640 -0.000 0.000 0.236 750 D C 0.516 176.814 176.300 -0.004 0.000 1.148 750 D CA 0.266 54.265 54.000 -0.001 0.000 0.844 750 D CB 0.247 41.047 40.800 -0.001 0.000 0.933 750 D HN 0.305 nan 8.370 nan 0.000 0.507 751 T N -1.525 113.026 114.554 -0.006 0.000 2.900 751 T HA 0.190 4.540 4.350 -0.000 0.000 0.295 751 T C 1.123 175.815 174.700 -0.013 0.000 1.044 751 T CA -0.983 61.111 62.100 -0.010 0.000 0.995 751 T CB 2.272 71.132 68.868 -0.013 0.000 1.072 751 T HN -0.132 nan 8.240 nan 0.000 0.473 752 E N 1.412 121.604 120.200 -0.014 0.000 2.118 752 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 752 E C 1.304 177.887 176.600 -0.027 0.000 0.992 752 E CA 1.213 57.603 56.400 -0.017 0.000 0.804 752 E CB -0.224 29.468 29.700 -0.015 0.000 0.741 752 E HN 0.631 nan 8.360 nan 0.000 0.458 753 E N 1.099 121.279 120.200 -0.033 0.000 2.160 753 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 753 E C 2.084 178.640 176.600 -0.073 0.000 0.991 753 E CA 0.989 57.356 56.400 -0.055 0.000 0.810 753 E CB -0.406 29.267 29.700 -0.045 0.000 0.742 753 E HN 0.259 nan 8.360 nan 0.000 0.466 754 S N 0.401 116.075 115.700 -0.044 0.000 2.370 754 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 754 S C 1.899 176.491 174.600 -0.014 0.000 1.033 754 S CA 0.722 58.904 58.200 -0.030 0.000 1.011 754 S CB -0.098 63.102 63.200 0.001 0.000 0.852 754 S HN 0.209 nan 8.310 nan 0.000 0.457 755 L N -0.165 121.052 121.223 -0.010 0.000 2.610 755 L HA 0.098 4.438 4.340 -0.000 0.000 0.232 755 L C 2.042 178.919 176.870 0.012 0.000 1.149 755 L CA 0.491 55.336 54.840 0.009 0.000 0.872 755 L CB -0.104 41.954 42.059 -0.002 0.000 0.992 755 L HN 0.158 nan 8.230 nan 0.000 0.447 756 K N -0.662 119.700 120.400 -0.063 0.000 2.286 756 K HA 0.073 4.393 4.320 -0.000 0.000 0.203 756 K C 1.818 178.190 176.600 -0.380 0.000 1.078 756 K CA 1.328 57.547 56.287 -0.112 0.000 0.957 756 K CB -0.139 32.285 32.500 -0.127 0.000 1.018 756 K HN 0.167 nan 8.250 nan 0.000 0.484 757 T N -4.158 110.102 114.554 -0.491 0.000 3.016 757 T HA 0.281 4.631 4.350 -0.000 0.000 0.271 757 T C 1.303 175.544 174.700 -0.766 0.000 0.968 757 T CA 0.299 61.971 62.100 -0.714 0.000 0.891 757 T CB 0.706 69.362 68.868 -0.354 0.000 1.149 757 T HN 0.247 nan 8.240 nan 0.000 0.524 758 G N 2.716 111.115 108.800 -0.669 0.000 2.166 758 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 758 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 758 G C 0.457 175.290 174.900 -0.112 0.000 0.986 758 G CA 0.228 45.171 45.100 -0.262 0.000 0.683 758 G HN 0.658 nan 8.290 nan 0.000 0.527 759 N N -2.167 116.454 118.700 -0.131 0.000 2.725 759 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 759 N C 1.379 176.866 175.510 -0.039 0.000 1.103 759 N CA 1.505 54.518 53.050 -0.061 0.000 0.707 759 N CB -1.358 37.113 38.487 -0.026 0.000 1.043 759 N HN 1.550 nan 8.380 nan 0.000 0.553 760 A N -0.138 122.632 122.820 -0.083 0.000 2.235 760 A HA 0.432 4.752 4.320 -0.000 0.000 0.208 760 A C 1.572 179.169 177.584 0.021 0.000 1.172 760 A CA 1.632 53.626 52.037 -0.073 0.000 0.786 760 A CB -0.199 18.656 19.000 -0.242 0.000 0.804 760 A HN 1.176 nan 8.150 nan 0.000 0.479 761 G N -0.775 108.058 108.800 0.055 0.000 2.598 761 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.244 761 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.244 761 G C -2.554 172.504 174.900 0.263 0.000 1.302 761 G CA -0.340 44.838 45.100 0.130 0.000 0.903 761 G HN 0.375 nan 8.290 nan 0.000 0.575 762 P HA 0.330 nan 4.420 nan 0.000 0.270 762 P C -0.037 177.351 177.300 0.146 0.000 1.227 762 P CA 0.176 63.369 63.100 0.155 0.000 0.788 762 P CB 0.200 31.951 31.700 0.085 0.000 0.926 763 R N 2.005 122.516 120.500 0.019 0.000 2.664 763 R HA 0.205 4.545 4.340 -0.000 0.000 0.281 763 R C -1.603 174.643 176.300 -0.090 0.000 1.383 763 R CA -1.194 54.820 56.100 -0.143 0.000 1.563 763 R CB 0.492 30.691 30.300 -0.168 0.000 1.131 763 R HN 0.454 nan 8.270 nan 0.000 0.599 764 P HA -0.068 nan 4.420 nan 0.000 0.223 764 P C -0.107 177.169 177.300 -0.040 0.000 1.151 764 P CA 0.923 64.004 63.100 -0.032 0.000 0.787 764 P CB 0.521 32.214 31.700 -0.012 0.000 0.788 765 A N -1.045 121.738 122.820 -0.063 0.000 2.606 765 A HA 0.658 4.978 4.320 -0.000 0.000 0.293 765 A C -0.880 176.665 177.584 -0.064 0.000 1.082 765 A CA -0.240 51.770 52.037 -0.044 0.000 0.685 765 A CB 1.058 20.048 19.000 -0.016 0.000 1.284 765 A HN 0.319 nan 8.150 nan 0.000 0.408 766 c N -1.085 117.491 118.600 -0.039 0.000 3.306 766 c HA 1.030 5.600 4.570 -0.000 0.000 0.335 766 c C -0.011 174.076 174.090 -0.004 0.000 1.382 766 c CA -0.122 56.181 56.329 -0.042 0.000 1.254 766 c CB 1.206 43.660 42.510 -0.093 0.000 1.555 766 c HN 2.414 nan 8.230 nan 0.000 0.463 767 G N 0.096 108.903 108.800 0.011 0.000 2.742 767 G HA2 0.618 4.578 3.960 -0.000 0.000 0.296 767 G HA3 0.618 4.578 3.960 -0.000 0.000 0.296 767 G C -1.458 173.458 174.900 0.027 0.000 1.436 767 G CA -0.493 44.623 45.100 0.027 0.000 0.928 767 G HN 1.244 nan 8.290 nan 0.000 0.520 768 V N 1.872 121.797 119.914 0.018 0.000 2.614 768 V HA 0.242 4.362 4.120 -0.000 0.000 0.291 768 V C 0.627 176.726 176.094 0.008 0.000 1.049 768 V CA -0.189 62.114 62.300 0.005 0.000 1.038 768 V CB 1.217 33.039 31.823 -0.000 0.000 0.980 768 V HN 0.544 nan 8.190 nan 0.000 0.481 769 I N 4.240 124.791 120.570 -0.031 0.000 2.379 769 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 769 I C 0.934 177.016 176.117 -0.059 0.000 1.063 769 I CA 0.506 61.774 61.300 -0.053 0.000 1.351 769 I CB 0.648 38.522 38.000 -0.211 0.000 1.410 769 I HN 0.734 nan 8.210 nan 0.000 0.505 770 G N 6.523 115.315 108.800 -0.014 0.000 2.432 770 G HA2 0.611 4.571 3.960 -0.000 0.000 0.331 770 G HA3 0.611 4.571 3.960 -0.000 0.000 0.331 770 G C -0.619 174.276 174.900 -0.007 0.000 1.170 770 G CA -0.775 44.317 45.100 -0.014 0.000 0.943 770 G HN 0.406 nan 8.290 nan 0.000 0.483 771 L N 0.693 121.907 121.223 -0.014 0.000 2.456 771 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 771 L C 1.002 177.879 176.870 0.011 0.000 1.189 771 L CA 0.238 55.075 54.840 -0.005 0.000 0.846 771 L CB 1.449 43.502 42.059 -0.011 0.000 1.111 771 L HN 0.643 nan 8.230 nan 0.000 0.475 772 T N 2.326 116.893 114.554 0.021 0.000 2.590 772 T HA 0.457 4.807 4.350 -0.000 0.000 0.282 772 T C -1.246 173.466 174.700 0.020 0.000 0.989 772 T CA -0.573 61.541 62.100 0.022 0.000 1.091 772 T CB 1.616 70.503 68.868 0.032 0.000 1.460 772 T HN 0.903 nan 8.240 nan 0.000 0.499 773 N N 0.000 118.711 118.700 0.019 0.000 1.763 773 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 773 N CA 0.000 53.060 53.050 0.016 0.000 0.885 773 N CB 0.000 38.494 38.487 0.012 0.000 1.341 773 N HN 0.000 nan 8.380 nan 0.000 0.667