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 1rj2_1_D DATA FIRST_RESID 624 DATA SEQUENCE EEEESLAILR RHVMNELLDT ERAYVEELLC VLEGYAAEMD NPLMAHLIST DATA SEQUENCE GLQNKKNILF GNMEEIYHFH NRIFLRELES CIDCPELVGR CFLERMEEFQ DATA SEQUENCE IYEKYCQNKP RSESLWRQCS DCPFFQECQK KLDHKLSLDS YLLKPVQRIT DATA SEQUENCE KYQLLLKEML KYSKHCEGAE DLQEALSSIL GILKAVNDSM HLIAITGYDG DATA SEQUENCE NLGDLGKLLM QGSFSVWTDH KKXXXXXXEL ARFKPMQRHL FLHEKAVLFC DATA SEQUENCE KKREEXXXXX XKAPSYSYKQ SLNMTAVGIT ENVKGDTKKF EIWYNAREEV DATA SEQUENCE YIIQAPTPEI KAAWVNEIRK VLTSQLQACR EASQHRALEQ SHS 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 624 E HA 0.000 nan 4.350 nan 0.000 0.291 624 E C 0.000 176.593 176.600 -0.011 0.000 1.382 624 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 624 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 625 E N 2.171 122.366 120.200 -0.009 0.000 2.021 625 E HA -0.257 4.093 4.350 -0.001 0.000 0.200 625 E C 0.856 177.452 176.600 -0.007 0.000 1.015 625 E CA 1.508 57.903 56.400 -0.008 0.000 0.824 625 E CB 0.055 29.756 29.700 0.002 0.000 0.762 625 E HN 0.570 nan 8.360 nan 0.000 0.454 626 E N 0.889 121.088 120.200 -0.001 0.000 2.394 626 E HA -0.249 4.101 4.350 -0.001 0.000 0.202 626 E C 1.608 178.206 176.600 -0.004 0.000 1.029 626 E CA 1.255 57.657 56.400 0.003 0.000 0.855 626 E CB 0.009 29.711 29.700 0.003 0.000 0.770 626 E HN 0.138 nan 8.360 nan 0.000 0.527 627 E N -0.537 119.657 120.200 -0.010 0.000 2.045 627 E HA -0.027 4.322 4.350 -0.001 0.000 0.190 627 E C 1.980 178.566 176.600 -0.022 0.000 0.968 627 E CA 1.533 57.924 56.400 -0.014 0.000 0.813 627 E CB -0.581 29.111 29.700 -0.013 0.000 0.780 627 E HN 0.239 nan 8.360 nan 0.000 0.455 628 S N 1.075 116.757 115.700 -0.029 0.000 2.353 628 S HA -0.192 4.278 4.470 -0.001 0.000 0.222 628 S C 2.230 176.785 174.600 -0.075 0.000 1.035 628 S CA 1.399 59.571 58.200 -0.046 0.000 1.025 628 S CB -0.993 62.173 63.200 -0.056 0.000 0.902 628 S HN 0.311 nan 8.310 nan 0.000 0.440 629 L N 1.743 122.919 121.223 -0.077 0.000 2.021 629 L HA -0.235 4.104 4.340 -0.001 0.000 0.215 629 L C 3.231 180.076 176.870 -0.040 0.000 1.074 629 L CA 1.664 56.451 54.840 -0.088 0.000 0.760 629 L CB -1.062 40.992 42.059 -0.008 0.000 0.889 629 L HN 0.535 nan 8.230 nan 0.000 0.433 630 A N 0.021 122.833 122.820 -0.013 0.000 1.940 630 A HA -0.253 4.067 4.320 -0.001 0.000 0.219 630 A C 2.230 179.805 177.584 -0.016 0.000 1.176 630 A CA 2.012 54.049 52.037 0.000 0.000 0.631 630 A CB -0.731 18.267 19.000 -0.003 0.000 0.814 630 A HN 0.585 nan 8.150 nan 0.000 0.446 631 I N -1.328 119.221 120.570 -0.035 0.000 2.286 631 I HA -0.175 3.995 4.170 -0.001 0.000 0.245 631 I C 2.103 178.206 176.117 -0.024 0.000 1.104 631 I CA 1.322 62.585 61.300 -0.062 0.000 1.397 631 I CB -0.197 37.781 38.000 -0.037 0.000 1.072 631 I HN 0.290 nan 8.210 nan 0.000 0.417 632 L N 0.866 122.093 121.223 0.006 0.000 2.043 632 L HA -0.225 4.115 4.340 -0.001 0.000 0.212 632 L C 2.938 179.913 176.870 0.176 0.000 1.075 632 L CA 1.585 56.440 54.840 0.026 0.000 0.752 632 L CB -0.759 40.919 42.059 -0.636 0.000 0.891 632 L HN 0.259 nan 8.230 nan 0.000 0.432 633 R N -0.427 120.166 120.500 0.154 0.000 2.103 633 R HA -0.239 4.100 4.340 -0.001 0.000 0.242 633 R C 2.406 178.770 176.300 0.107 0.000 1.142 633 R CA 1.617 57.836 56.100 0.198 0.000 0.960 633 R CB -0.375 30.000 30.300 0.126 0.000 0.858 633 R HN 0.189 nan 8.270 nan 0.000 0.439 634 R N 0.224 120.729 120.500 0.008 0.000 2.083 634 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 634 R C 2.194 178.456 176.300 -0.064 0.000 1.137 634 R CA 1.681 57.736 56.100 -0.075 0.000 0.951 634 R CB -0.526 29.660 30.300 -0.190 0.000 0.851 634 R HN 0.392 nan 8.270 nan 0.000 0.434 635 H N -0.609 118.492 119.070 0.051 0.000 2.319 635 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 635 H C 2.107 177.482 175.328 0.078 0.000 1.092 635 H CA 1.941 58.023 56.048 0.056 0.000 1.302 635 H CB -0.459 29.334 29.762 0.052 0.000 1.373 635 H HN 0.080 nan 8.280 nan 0.000 0.497 636 V N 1.446 121.504 119.914 0.241 0.000 2.233 636 V HA -0.303 3.817 4.120 -0.001 0.000 0.247 636 V C 2.704 178.868 176.094 0.117 0.000 1.050 636 V CA 2.053 64.455 62.300 0.170 0.000 1.010 636 V CB -0.612 31.305 31.823 0.157 0.000 0.637 636 V HN 0.279 nan 8.190 nan 0.000 0.444 637 M N 1.013 120.670 119.600 0.096 0.000 2.195 637 M HA -0.177 4.303 4.480 -0.001 0.000 0.260 637 M C 1.715 178.050 176.300 0.058 0.000 1.066 637 M CA 1.727 57.066 55.300 0.066 0.000 1.089 637 M CB -1.001 31.622 32.600 0.038 0.000 1.377 637 M HN 0.377 nan 8.290 nan 0.000 0.411 638 N N -0.152 118.584 118.700 0.059 0.000 2.207 638 N HA -0.140 4.600 4.740 -0.001 0.000 0.182 638 N C 1.712 177.263 175.510 0.069 0.000 1.020 638 N CA 1.484 54.566 53.050 0.053 0.000 0.858 638 N CB -0.424 38.093 38.487 0.050 0.000 0.991 638 N HN 0.621 nan 8.380 nan 0.000 0.427 639 E N 0.647 120.899 120.200 0.087 0.000 2.110 639 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 639 E C 1.932 178.581 176.600 0.082 0.000 0.988 639 E CA 0.535 56.982 56.400 0.078 0.000 0.804 639 E CB -0.003 29.744 29.700 0.077 0.000 0.745 639 E HN 0.076 nan 8.360 nan 0.000 0.458 640 L N 0.575 121.859 121.223 0.102 0.000 2.012 640 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 640 L C 2.073 179.021 176.870 0.130 0.000 1.073 640 L CA 1.493 56.420 54.840 0.145 0.000 0.748 640 L CB -0.504 41.653 42.059 0.163 0.000 0.891 640 L HN 0.211 nan 8.230 nan 0.000 0.431 641 L N -0.358 120.916 121.223 0.085 0.000 2.027 641 L HA -0.166 4.173 4.340 -0.001 0.000 0.206 641 L C 2.355 179.266 176.870 0.068 0.000 1.074 641 L CA 1.562 56.441 54.840 0.064 0.000 0.745 641 L CB -1.599 40.479 42.059 0.032 0.000 0.898 641 L HN 0.347 nan 8.230 nan 0.000 0.433 642 D N -0.645 119.791 120.400 0.061 0.000 2.088 642 D HA -0.196 4.444 4.640 -0.001 0.000 0.191 642 D C 2.069 178.407 176.300 0.063 0.000 0.992 642 D CA 2.266 56.300 54.000 0.056 0.000 0.831 642 D CB -0.568 40.261 40.800 0.048 0.000 0.973 642 D HN 0.405 nan 8.370 nan 0.000 0.447 643 T N -0.439 114.150 114.554 0.058 0.000 2.737 643 T HA -0.253 4.096 4.350 -0.001 0.000 0.269 643 T C 1.858 176.605 174.700 0.079 0.000 1.040 643 T CA 1.814 63.942 62.100 0.046 0.000 1.142 643 T CB -0.268 68.605 68.868 0.008 0.000 0.861 643 T HN 0.029 nan 8.240 nan 0.000 0.456 644 E N 1.394 121.661 120.200 0.112 0.000 2.077 644 E HA -0.116 4.234 4.350 -0.001 0.000 0.193 644 E C 2.495 179.199 176.600 0.173 0.000 0.989 644 E CA 1.266 57.766 56.400 0.166 0.000 0.800 644 E CB -0.180 29.632 29.700 0.188 0.000 0.746 644 E HN 0.624 nan 8.360 nan 0.000 0.452 645 R N -0.029 120.544 120.500 0.121 0.000 2.061 645 R HA -0.019 4.320 4.340 -0.001 0.000 0.230 645 R C 2.503 178.873 176.300 0.116 0.000 1.140 645 R CA 1.099 57.261 56.100 0.105 0.000 0.940 645 R CB -0.687 29.657 30.300 0.074 0.000 0.839 645 R HN 0.235 nan 8.270 nan 0.000 0.429 646 A N 1.236 124.117 122.820 0.103 0.000 1.909 646 A HA -0.310 4.009 4.320 -0.001 0.000 0.221 646 A C 2.049 179.714 177.584 0.134 0.000 1.223 646 A CA 1.964 54.059 52.037 0.096 0.000 0.658 646 A CB -1.097 17.945 19.000 0.070 0.000 0.831 646 A HN 0.483 nan 8.150 nan 0.000 0.462 647 Y N 0.633 120.932 120.300 -0.002 0.000 2.030 647 Y HA -0.255 4.294 4.550 -0.001 0.000 0.274 647 Y C 2.542 178.470 175.900 0.048 0.000 1.153 647 Y CA 2.063 60.151 58.100 -0.020 0.000 1.115 647 Y CB -0.895 37.509 38.460 -0.093 0.000 0.969 647 Y HN 0.067 nan 8.280 nan 0.000 0.488 648 V N 0.747 120.713 119.914 0.087 0.000 2.278 648 V HA -0.386 3.733 4.120 -0.001 0.000 0.251 648 V C 2.270 178.458 176.094 0.156 0.000 1.062 648 V CA 2.386 64.736 62.300 0.083 0.000 1.038 648 V CB -0.806 31.076 31.823 0.099 0.000 0.646 648 V HN 0.471 nan 8.190 nan 0.000 0.447 649 E N -0.196 120.075 120.200 0.119 0.000 2.023 649 E HA -0.258 4.091 4.350 -0.001 0.000 0.196 649 E C 2.290 178.942 176.600 0.085 0.000 1.003 649 E CA 1.748 58.214 56.400 0.109 0.000 0.809 649 E CB -0.235 29.523 29.700 0.097 0.000 0.755 649 E HN 0.707 nan 8.360 nan 0.000 0.449 650 E N 0.726 120.974 120.200 0.081 0.000 2.058 650 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 650 E C 2.325 178.974 176.600 0.082 0.000 0.997 650 E CA 0.964 57.443 56.400 0.131 0.000 0.801 650 E CB -0.238 29.520 29.700 0.097 0.000 0.746 650 E HN 0.262 nan 8.360 nan 0.000 0.450 651 L N 0.591 121.768 121.223 -0.076 0.000 2.079 651 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 651 L C 2.634 179.346 176.870 -0.263 0.000 1.081 651 L CA 0.548 55.295 54.840 -0.156 0.000 0.752 651 L CB -0.418 41.490 42.059 -0.251 0.000 0.896 651 L HN 0.184 nan 8.230 nan 0.000 0.433 652 L N 0.653 121.692 121.223 -0.307 0.000 1.973 652 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 652 L C 2.886 179.628 176.870 -0.214 0.000 1.073 652 L CA 2.048 56.599 54.840 -0.482 0.000 0.746 652 L CB -0.665 41.254 42.059 -0.234 0.000 0.891 652 L HN 0.492 nan 8.230 nan 0.000 0.433 653 C N -1.831 117.432 119.300 -0.060 0.000 2.399 653 C HA -0.070 4.389 4.460 -0.001 0.000 0.296 653 C C 2.250 177.251 174.990 0.018 0.000 1.415 653 C CA 0.719 59.738 59.018 0.001 0.000 1.798 653 C CB -1.640 26.154 27.740 0.090 0.000 1.802 653 C HN 0.468 nan 8.230 nan 0.000 0.549 654 V N 0.126 120.044 119.914 0.007 0.000 2.922 654 V HA 0.100 4.220 4.120 -0.001 0.000 0.242 654 V C 2.505 178.660 176.094 0.103 0.000 1.094 654 V CA 1.164 63.516 62.300 0.085 0.000 1.106 654 V CB -0.151 31.678 31.823 0.009 0.000 0.799 654 V HN 0.564 nan 8.190 nan 0.000 0.474 655 L N -0.044 121.138 121.223 -0.069 0.000 2.042 655 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 655 L C 2.410 179.184 176.870 -0.160 0.000 1.076 655 L CA 1.935 56.651 54.840 -0.206 0.000 0.749 655 L CB -0.446 41.414 42.059 -0.332 0.000 0.893 655 L HN 0.413 nan 8.230 nan 0.000 0.432 656 E N -0.443 119.691 120.200 -0.109 0.000 2.102 656 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 656 E C 2.273 178.852 176.600 -0.035 0.000 0.971 656 E CA 0.751 57.107 56.400 -0.073 0.000 0.821 656 E CB -0.256 29.399 29.700 -0.075 0.000 0.777 656 E HN 0.482 nan 8.360 nan 0.000 0.460 657 G N -0.213 108.584 108.800 -0.004 0.000 2.443 657 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.219 657 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.219 657 G C 0.787 175.645 174.900 -0.070 0.000 1.131 657 G CA 0.918 45.987 45.100 -0.051 0.000 0.775 657 G HN 0.175 nan 8.290 nan 0.000 0.547 658 Y N -0.897 119.411 120.300 0.013 0.000 3.011 658 Y HA 0.455 5.005 4.550 -0.001 0.000 0.231 658 Y C 2.787 178.821 175.900 0.224 0.000 0.983 658 Y CA -0.000 58.200 58.100 0.167 0.000 1.429 658 Y CB -0.490 38.219 38.460 0.415 0.000 1.491 658 Y HN 0.124 nan 8.280 nan 0.000 0.444 659 A N 0.779 123.655 122.820 0.093 0.000 1.851 659 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 659 A C 2.252 179.760 177.584 -0.128 0.000 1.195 659 A CA 2.482 54.278 52.037 -0.401 0.000 0.622 659 A CB -1.410 16.773 19.000 -1.362 0.000 0.831 659 A HN 0.428 nan 8.150 nan 0.000 0.444 660 A N -1.140 121.610 122.820 -0.118 0.000 2.125 660 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 660 A C 1.808 179.403 177.584 0.018 0.000 1.156 660 A CA 1.587 53.590 52.037 -0.057 0.000 0.671 660 A CB -0.329 18.634 19.000 -0.061 0.000 0.794 660 A HN 0.488 nan 8.150 nan 0.000 0.459 661 E N -0.751 119.512 120.200 0.105 0.000 2.442 661 E HA 0.049 4.399 4.350 -0.001 0.000 0.195 661 E C 1.791 178.594 176.600 0.339 0.000 1.030 661 E CA 0.367 56.895 56.400 0.214 0.000 0.869 661 E CB -0.123 29.681 29.700 0.173 0.000 0.857 661 E HN 0.742 nan 8.360 nan 0.000 0.505 662 M N 0.141 119.868 119.600 0.212 0.000 2.236 662 M HA -0.084 4.395 4.480 -0.001 0.000 0.266 662 M C 0.809 177.027 176.300 -0.137 0.000 1.070 662 M CA 1.029 56.235 55.300 -0.156 0.000 1.137 662 M CB -0.083 32.453 32.600 -0.107 0.000 1.378 662 M HN -0.181 nan 8.290 nan 0.000 0.426 663 D N 0.948 121.318 120.400 -0.050 0.000 2.352 663 D HA 0.002 4.642 4.640 -0.001 0.000 0.232 663 D C 0.305 176.587 176.300 -0.029 0.000 1.055 663 D CA 0.280 54.252 54.000 -0.046 0.000 0.891 663 D CB -0.485 40.295 40.800 -0.032 0.000 0.897 663 D HN 0.322 nan 8.370 nan 0.000 0.529 664 N N 1.014 119.705 118.700 -0.014 0.000 2.439 664 N HA 0.039 4.779 4.740 -0.001 0.000 0.243 664 N C -1.807 173.702 175.510 -0.002 0.000 1.088 664 N CA -1.689 51.365 53.050 0.007 0.000 0.940 664 N CB 1.285 39.799 38.487 0.045 0.000 1.180 664 N HN -0.229 nan 8.380 nan 0.000 0.505 665 P HA -0.233 nan 4.420 nan 0.000 0.218 665 P C 1.371 178.696 177.300 0.042 0.000 1.152 665 P CA 0.972 64.077 63.100 0.008 0.000 0.857 665 P CB 0.252 31.957 31.700 0.007 0.000 0.787 666 L N -2.295 118.958 121.223 0.050 0.000 2.275 666 L HA -0.119 4.221 4.340 -0.001 0.000 0.215 666 L C 1.896 178.846 176.870 0.134 0.000 1.119 666 L CA 1.209 56.104 54.840 0.091 0.000 0.790 666 L CB -0.209 41.887 42.059 0.062 0.000 0.919 666 L HN 0.029 nan 8.230 nan 0.000 0.443 667 M N -1.993 117.637 119.600 0.050 0.000 2.615 667 M HA 0.097 4.577 4.480 -0.001 0.000 0.262 667 M C 2.421 178.583 176.300 -0.231 0.000 1.198 667 M CA 0.948 56.215 55.300 -0.055 0.000 1.165 667 M CB -0.813 31.871 32.600 0.141 0.000 1.310 667 M HN 0.228 nan 8.290 nan 0.000 0.494 668 A N 1.335 124.078 122.820 -0.128 0.000 2.039 668 A HA -0.277 4.042 4.320 -0.001 0.000 0.228 668 A C 1.586 179.091 177.584 -0.132 0.000 1.379 668 A CA 2.812 54.764 52.037 -0.141 0.000 0.704 668 A CB -1.894 17.080 19.000 -0.045 0.000 0.831 668 A HN 0.807 nan 8.150 nan 0.000 0.514 669 H N -2.022 117.015 119.070 -0.055 0.000 2.553 669 H HA 0.472 5.027 4.556 -0.001 0.000 0.269 669 H C 1.119 176.427 175.328 -0.033 0.000 1.011 669 H CA 0.914 56.937 56.048 -0.041 0.000 1.150 669 H CB -0.315 29.433 29.762 -0.023 0.000 1.339 669 H HN 0.451 nan 8.280 nan 0.000 0.604 670 L N -0.022 120.979 121.223 -0.369 0.000 2.577 670 L HA 0.212 4.552 4.340 -0.001 0.000 0.225 670 L C 0.217 176.987 176.870 -0.168 0.000 1.053 670 L CA -0.340 54.367 54.840 -0.220 0.000 0.866 670 L CB 0.332 42.278 42.059 -0.188 0.000 1.132 670 L HN 0.192 nan 8.230 nan 0.000 0.486 671 I N 2.128 122.525 120.570 -0.287 0.000 2.742 671 I HA -0.065 4.105 4.170 -0.001 0.000 0.287 671 I C 1.276 177.284 176.117 -0.181 0.000 1.186 671 I CA 0.548 61.647 61.300 -0.336 0.000 1.417 671 I CB -0.280 37.472 38.000 -0.414 0.000 1.377 671 I HN 0.240 nan 8.210 nan 0.000 0.556 672 S N 5.203 120.820 115.700 -0.139 0.000 2.632 672 S HA 0.177 4.646 4.470 -0.001 0.000 0.254 672 S C 1.256 175.815 174.600 -0.070 0.000 1.291 672 S CA 0.075 58.229 58.200 -0.076 0.000 0.974 672 S CB 0.349 63.520 63.200 -0.048 0.000 1.016 672 S HN 0.663 nan 8.310 nan 0.000 0.579 673 T N 0.203 114.732 114.554 -0.042 0.000 2.901 673 T HA 0.181 4.530 4.350 -0.001 0.000 0.252 673 T C 2.063 176.749 174.700 -0.024 0.000 1.035 673 T CA 0.764 62.843 62.100 -0.034 0.000 1.142 673 T CB -1.217 67.637 68.868 -0.023 0.000 0.869 673 T HN 0.797 nan 8.240 nan 0.000 0.442 674 G N 1.540 110.332 108.800 -0.013 0.000 2.498 674 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.219 674 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.219 674 G C 1.428 176.336 174.900 0.014 0.000 1.119 674 G CA 0.220 45.320 45.100 0.001 0.000 0.766 674 G HN 0.304 nan 8.290 nan 0.000 0.552 675 L N -0.160 121.065 121.223 0.003 0.000 2.145 675 L HA 0.258 4.597 4.340 -0.001 0.000 0.201 675 L C 1.323 178.180 176.870 -0.021 0.000 1.075 675 L CA 0.592 55.441 54.840 0.014 0.000 0.773 675 L CB -1.050 40.991 42.059 -0.031 0.000 0.936 675 L HN 0.265 nan 8.230 nan 0.000 0.451 676 Q N 0.988 120.750 119.800 -0.063 0.000 2.310 676 Q HA -0.200 4.140 4.340 -0.001 0.000 0.315 676 Q C 0.004 175.981 176.000 -0.038 0.000 1.081 676 Q CA 0.970 56.727 55.803 -0.077 0.000 0.981 676 Q CB 0.127 28.820 28.738 -0.075 0.000 1.184 676 Q HN 0.478 nan 8.270 nan 0.000 0.389 677 N N 2.088 120.763 118.700 -0.042 0.000 2.776 677 N HA -0.198 4.541 4.740 -0.001 0.000 0.250 677 N C -1.196 174.322 175.510 0.013 0.000 1.112 677 N CA 1.527 54.567 53.050 -0.016 0.000 0.733 677 N CB -0.498 37.981 38.487 -0.014 0.000 1.097 677 N HN 0.518 nan 8.380 nan 0.000 0.558 678 K N -0.588 119.832 120.400 0.034 0.000 2.826 678 K HA 0.219 4.539 4.320 -0.001 0.000 0.206 678 K C 1.030 177.712 176.600 0.136 0.000 1.116 678 K CA -0.358 55.973 56.287 0.073 0.000 1.045 678 K CB 0.710 33.254 32.500 0.074 0.000 0.758 678 K HN 0.121 nan 8.250 nan 0.000 0.465 679 K N 1.296 121.776 120.400 0.134 0.000 1.978 679 K HA -0.122 4.197 4.320 -0.001 0.000 0.214 679 K C 1.169 177.929 176.600 0.267 0.000 1.049 679 K CA 1.594 58.019 56.287 0.230 0.000 0.939 679 K CB 0.101 32.662 32.500 0.103 0.000 0.721 679 K HN 0.184 nan 8.250 nan 0.000 0.441 680 N N 0.851 119.640 118.700 0.149 0.000 2.503 680 N HA -0.176 4.563 4.740 -0.001 0.000 0.189 680 N C 1.708 177.292 175.510 0.123 0.000 1.048 680 N CA 1.061 54.189 53.050 0.130 0.000 0.905 680 N CB -0.095 38.436 38.487 0.074 0.000 0.951 680 N HN 0.350 nan 8.380 nan 0.000 0.446 681 I N -0.180 120.464 120.570 0.122 0.000 2.499 681 I HA -0.128 4.041 4.170 -0.001 0.000 0.243 681 I C 2.079 178.239 176.117 0.072 0.000 1.085 681 I CA 0.136 61.481 61.300 0.075 0.000 1.422 681 I CB -0.054 37.985 38.000 0.065 0.000 1.165 681 I HN -0.030 nan 8.210 nan 0.000 0.440 682 L N 0.603 121.907 121.223 0.134 0.000 2.043 682 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 682 L C 1.858 178.656 176.870 -0.120 0.000 1.075 682 L CA 2.258 57.133 54.840 0.058 0.000 0.752 682 L CB -0.578 41.593 42.059 0.187 0.000 0.891 682 L HN 0.110 nan 8.230 nan 0.000 0.432 683 F N -0.843 119.140 119.950 0.055 0.000 2.714 683 F HA 0.403 4.929 4.527 -0.001 0.000 0.294 683 F C 1.819 177.637 175.800 0.030 0.000 1.120 683 F CA 0.445 58.480 58.000 0.059 0.000 1.398 683 F CB -0.693 38.361 39.000 0.090 0.000 1.120 683 F HN 0.241 nan 8.300 nan 0.000 0.589 684 G N 1.742 110.618 108.800 0.126 0.000 2.598 684 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.269 684 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.269 684 G C 0.501 175.506 174.900 0.174 0.000 1.289 684 G CA 0.304 45.422 45.100 0.030 0.000 0.926 684 G HN 0.632 nan 8.290 nan 0.000 0.567 685 N N 0.099 118.924 118.700 0.207 0.000 2.416 685 N HA 0.208 4.947 4.740 -0.001 0.000 0.215 685 N C 1.919 177.566 175.510 0.230 0.000 1.208 685 N CA 0.732 53.900 53.050 0.197 0.000 0.834 685 N CB 0.114 38.678 38.487 0.128 0.000 1.072 685 N HN 0.706 nan 8.380 nan 0.000 0.472 686 M N 1.191 120.996 119.600 0.343 0.000 2.352 686 M HA -0.337 4.142 4.480 -0.001 0.000 0.260 686 M C 2.239 178.601 176.300 0.104 0.000 1.068 686 M CA 2.042 57.477 55.300 0.224 0.000 1.082 686 M CB -0.242 32.558 32.600 0.332 0.000 1.262 686 M HN 0.410 nan 8.290 nan 0.000 0.444 687 E N -0.067 120.178 120.200 0.074 0.000 2.113 687 E HA -0.356 3.994 4.350 -0.001 0.000 0.210 687 E C 1.830 178.496 176.600 0.110 0.000 1.040 687 E CA 2.371 58.782 56.400 0.019 0.000 0.847 687 E CB -0.389 29.323 29.700 0.020 0.000 0.755 687 E HN 0.731 nan 8.360 nan 0.000 0.459 688 E N 0.249 120.534 120.200 0.141 0.000 2.038 688 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 688 E C 2.294 178.968 176.600 0.124 0.000 1.000 688 E CA 1.532 58.027 56.400 0.157 0.000 0.803 688 E CB -0.235 29.518 29.700 0.088 0.000 0.750 688 E HN 0.390 nan 8.360 nan 0.000 0.448 689 I N 0.381 120.980 120.570 0.048 0.000 2.091 689 I HA -0.339 3.830 4.170 -0.001 0.000 0.239 689 I C 2.540 178.762 176.117 0.175 0.000 1.061 689 I CA 1.859 63.169 61.300 0.017 0.000 1.317 689 I CB -0.559 37.349 38.000 -0.154 0.000 1.031 689 I HN 0.317 nan 8.210 nan 0.000 0.401 690 Y N 1.302 121.589 120.300 -0.022 0.000 2.139 690 Y HA -0.386 4.163 4.550 -0.000 0.000 0.282 690 Y C 2.733 178.608 175.900 -0.041 0.000 1.179 690 Y CA 2.061 60.110 58.100 -0.084 0.000 1.161 690 Y CB -0.544 37.770 38.460 -0.242 0.000 0.970 690 Y HN 0.249 nan 8.280 nan 0.000 0.511 691 H N -1.089 117.965 119.070 -0.027 0.000 2.353 691 H HA -0.180 4.376 4.556 -0.001 0.000 0.300 691 H C 2.153 177.403 175.328 -0.130 0.000 1.090 691 H CA 1.717 57.667 56.048 -0.164 0.000 1.327 691 H CB -1.068 28.715 29.762 0.036 0.000 1.383 691 H HN 0.521 nan 8.280 nan 0.000 0.508 692 F N 1.942 121.862 119.950 -0.050 0.000 2.091 692 F HA -0.274 4.252 4.527 -0.002 0.000 0.299 692 F C 2.515 178.213 175.800 -0.169 0.000 1.103 692 F CA 1.694 59.603 58.000 -0.151 0.000 1.228 692 F CB -0.585 38.240 39.000 -0.292 0.000 0.984 692 F HN 0.185 nan 8.300 nan 0.000 0.477 693 H N -0.595 118.261 119.070 -0.357 0.000 2.423 693 H HA -0.103 4.452 4.556 -0.001 0.000 0.297 693 H C 2.117 177.280 175.328 -0.274 0.000 1.075 693 H CA 1.343 57.195 56.048 -0.326 0.000 1.342 693 H CB -0.451 29.318 29.762 0.010 0.000 1.395 693 H HN 0.343 nan 8.280 nan 0.000 0.530 694 N N 1.188 119.725 118.700 -0.272 0.000 2.220 694 N HA -0.071 4.668 4.740 -0.001 0.000 0.182 694 N C 1.882 177.299 175.510 -0.155 0.000 1.023 694 N CA 0.582 53.468 53.050 -0.274 0.000 0.856 694 N CB 0.239 38.393 38.487 -0.554 0.000 0.997 694 N HN 0.317 nan 8.380 nan 0.000 0.429 695 R N -0.590 119.835 120.500 -0.125 0.000 2.119 695 R HA 0.078 4.417 4.340 -0.001 0.000 0.222 695 R C 1.131 177.389 176.300 -0.071 0.000 1.088 695 R CA 0.857 56.921 56.100 -0.060 0.000 0.984 695 R CB 0.244 30.538 30.300 -0.010 0.000 0.884 695 R HN 0.234 nan 8.270 nan 0.000 0.447 696 I N -2.030 118.453 120.570 -0.145 0.000 3.674 696 I HA 0.008 4.178 4.170 -0.001 0.000 0.248 696 I C 1.536 177.538 176.117 -0.191 0.000 1.134 696 I CA 0.231 61.450 61.300 -0.134 0.000 1.519 696 I CB -0.624 37.370 38.000 -0.010 0.000 1.598 696 I HN -0.173 nan 8.210 nan 0.000 0.442 697 F N 1.456 120.992 119.950 -0.691 0.000 2.043 697 F HA -0.227 4.300 4.527 0.000 0.000 0.297 697 F C 2.445 178.110 175.800 -0.226 0.000 1.121 697 F CA 1.723 59.410 58.000 -0.521 0.000 1.199 697 F CB -0.530 38.001 39.000 -0.782 0.000 0.968 697 F HN -0.055 nan 8.300 nan 0.000 0.478 698 L N -0.049 121.130 121.223 -0.073 0.000 2.021 698 L HA -0.350 3.989 4.340 -0.001 0.000 0.215 698 L C 2.664 179.441 176.870 -0.154 0.000 1.074 698 L CA 1.894 56.690 54.840 -0.073 0.000 0.760 698 L CB -0.422 41.638 42.059 0.002 0.000 0.889 698 L HN 0.182 nan 8.230 nan 0.000 0.433 699 R N -0.300 120.120 120.500 -0.134 0.000 2.080 699 R HA -0.202 4.138 4.340 -0.001 0.000 0.236 699 R C 2.028 178.229 176.300 -0.165 0.000 1.137 699 R CA 1.885 57.915 56.100 -0.118 0.000 0.943 699 R CB -0.480 29.769 30.300 -0.086 0.000 0.846 699 R HN 0.510 nan 8.270 nan 0.000 0.431 700 E N 0.616 120.682 120.200 -0.223 0.000 2.265 700 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 700 E C 2.022 178.398 176.600 -0.374 0.000 0.996 700 E CA 0.791 57.036 56.400 -0.258 0.000 0.832 700 E CB -0.009 29.552 29.700 -0.232 0.000 0.756 700 E HN 0.386 nan 8.360 nan 0.000 0.491 701 L N 0.559 121.491 121.223 -0.484 0.000 2.102 701 L HA -0.089 4.250 4.340 -0.001 0.000 0.202 701 L C 2.135 178.875 176.870 -0.216 0.000 1.076 701 L CA 0.781 55.360 54.840 -0.434 0.000 0.761 701 L CB -0.188 41.588 42.059 -0.473 0.000 0.921 701 L HN 0.016 nan 8.230 nan 0.000 0.444 702 E N 0.081 120.184 120.200 -0.162 0.000 2.396 702 E HA -0.195 4.154 4.350 -0.001 0.000 0.200 702 E C 2.053 178.604 176.600 -0.082 0.000 1.023 702 E CA 1.261 57.605 56.400 -0.093 0.000 0.857 702 E CB -0.068 29.590 29.700 -0.069 0.000 0.775 702 E HN 0.511 nan 8.360 nan 0.000 0.525 703 S N -0.532 115.107 115.700 -0.102 0.000 2.515 703 S HA -0.065 4.404 4.470 -0.001 0.000 0.231 703 S C 1.693 176.256 174.600 -0.063 0.000 0.987 703 S CA 0.275 58.429 58.200 -0.076 0.000 0.936 703 S CB 0.015 63.166 63.200 -0.081 0.000 0.766 703 S HN 0.244 nan 8.310 nan 0.000 0.528 704 C N 1.048 120.305 119.300 -0.072 0.000 2.688 704 C HA 0.481 4.940 4.460 -0.001 0.000 0.297 704 C C 1.943 176.913 174.990 -0.034 0.000 1.308 704 C CA -0.813 58.176 59.018 -0.048 0.000 1.726 704 C CB -1.957 25.753 27.740 -0.050 0.000 1.982 704 C HN 0.636 nan 8.230 nan 0.000 0.604 705 I N 2.348 122.896 120.570 -0.037 0.000 2.113 705 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 705 I C 1.347 177.451 176.117 -0.022 0.000 1.064 705 I CA 1.994 63.277 61.300 -0.027 0.000 1.320 705 I CB -0.080 37.903 38.000 -0.027 0.000 1.028 705 I HN 0.304 nan 8.210 nan 0.000 0.406 706 D N 0.244 120.632 120.400 -0.021 0.000 2.538 706 D HA 0.154 4.794 4.640 -0.001 0.000 0.234 706 D C 0.049 176.342 176.300 -0.012 0.000 1.191 706 D CA 0.517 54.507 54.000 -0.017 0.000 0.828 706 D CB -0.462 40.328 40.800 -0.017 0.000 0.981 706 D HN 0.555 nan 8.370 nan 0.000 0.490 707 C N -2.054 117.240 119.300 -0.009 0.000 2.474 707 C HA 0.144 4.604 4.460 -0.001 0.000 0.270 707 C C -1.801 173.191 174.990 0.004 0.000 0.860 707 C CA -1.122 57.895 59.018 -0.002 0.000 0.818 707 C CB 0.143 27.881 27.740 -0.004 0.000 1.638 707 C HN -0.032 nan 8.230 nan 0.000 0.729 708 P HA -0.180 nan 4.420 nan 0.000 0.216 708 P C 1.245 178.564 177.300 0.031 0.000 1.153 708 P CA 2.378 65.492 63.100 0.024 0.000 0.858 708 P CB 0.281 32.002 31.700 0.036 0.000 0.789 709 E N 0.178 120.398 120.200 0.033 0.000 2.273 709 E HA -0.142 4.208 4.350 -0.001 0.000 0.198 709 E C 1.985 178.599 176.600 0.022 0.000 1.002 709 E CA 0.849 57.268 56.400 0.030 0.000 0.828 709 E CB -1.204 28.516 29.700 0.033 0.000 0.747 709 E HN 0.329 nan 8.360 nan 0.000 0.491 710 L N 0.134 121.368 121.223 0.019 0.000 2.558 710 L HA 0.070 4.409 4.340 -0.001 0.000 0.225 710 L C 2.028 178.913 176.870 0.025 0.000 1.128 710 L CA -0.074 54.776 54.840 0.017 0.000 0.868 710 L CB 0.000 42.064 42.059 0.008 0.000 1.006 710 L HN 0.075 nan 8.230 nan 0.000 0.454 711 V N 0.890 120.825 119.914 0.035 0.000 2.688 711 V HA -0.234 3.886 4.120 -0.001 0.000 0.256 711 V C 2.346 178.529 176.094 0.149 0.000 1.084 711 V CA 2.067 64.403 62.300 0.060 0.000 1.103 711 V CB -0.473 31.401 31.823 0.086 0.000 0.688 711 V HN 0.569 nan 8.190 nan 0.000 0.480 712 G N -0.438 108.427 108.800 0.110 0.000 2.462 712 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.220 712 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.220 712 G C 1.582 176.571 174.900 0.148 0.000 1.121 712 G CA 0.962 46.133 45.100 0.119 0.000 0.758 712 G HN 0.483 nan 8.290 nan 0.000 0.559 713 R N 0.395 120.950 120.500 0.091 0.000 2.070 713 R HA -0.064 4.276 4.340 -0.001 0.000 0.233 713 R C 2.662 179.012 176.300 0.084 0.000 1.137 713 R CA 1.711 57.852 56.100 0.068 0.000 0.945 713 R CB -1.330 28.989 30.300 0.031 0.000 0.845 713 R HN 0.362 nan 8.270 nan 0.000 0.430 714 C N -0.112 119.208 119.300 0.034 0.000 2.363 714 C HA -0.170 4.290 4.460 -0.001 0.000 0.274 714 C C 2.480 177.548 174.990 0.131 0.000 1.183 714 C CA 1.043 60.042 59.018 -0.031 0.000 1.771 714 C CB -1.547 25.969 27.740 -0.373 0.000 2.059 714 C HN 0.448 nan 8.230 nan 0.000 0.455 715 F N 1.005 121.055 119.950 0.168 0.000 2.161 715 F HA -0.114 4.411 4.527 -0.003 0.000 0.300 715 F C 2.348 178.128 175.800 -0.035 0.000 1.089 715 F CA 1.410 59.422 58.000 0.019 0.000 1.282 715 F CB -0.672 38.203 39.000 -0.208 0.000 1.010 715 F HN 0.173 nan 8.300 nan 0.000 0.485 716 L N -0.369 120.958 121.223 0.174 0.000 2.141 716 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 716 L C 1.798 178.726 176.870 0.097 0.000 1.094 716 L CA 1.234 56.129 54.840 0.092 0.000 0.763 716 L CB -0.610 41.487 42.059 0.063 0.000 0.908 716 L HN 0.176 nan 8.230 nan 0.000 0.437 717 E N 0.079 120.351 120.200 0.120 0.000 2.512 717 E HA -0.030 4.320 4.350 -0.001 0.000 0.195 717 E C 0.742 177.440 176.600 0.164 0.000 1.083 717 E CA 0.104 56.574 56.400 0.117 0.000 0.873 717 E CB 0.286 30.046 29.700 0.101 0.000 0.897 717 E HN 0.287 nan 8.360 nan 0.000 0.514 718 R N -0.458 120.170 120.500 0.212 0.000 2.527 718 R HA 0.207 4.547 4.340 -0.001 0.000 0.402 718 R C 1.192 177.654 176.300 0.269 0.000 0.933 718 R CA -0.168 56.090 56.100 0.263 0.000 1.171 718 R CB 0.078 30.672 30.300 0.489 0.000 1.612 718 R HN 0.118 nan 8.270 nan 0.000 0.546 719 M N 0.949 120.645 119.600 0.161 0.000 2.195 719 M HA -0.113 4.367 4.480 -0.001 0.000 0.260 719 M C 1.863 178.238 176.300 0.125 0.000 1.066 719 M CA 1.555 56.929 55.300 0.124 0.000 1.089 719 M CB -0.387 32.239 32.600 0.044 0.000 1.377 719 M HN 0.233 nan 8.290 nan 0.000 0.411 720 E N -0.231 120.011 120.200 0.070 0.000 2.072 720 E HA -0.201 4.148 4.350 -0.001 0.000 0.190 720 E C 1.655 178.233 176.600 -0.038 0.000 0.982 720 E CA 1.083 57.496 56.400 0.021 0.000 0.803 720 E CB 0.218 29.920 29.700 0.004 0.000 0.755 720 E HN 0.383 nan 8.360 nan 0.000 0.453 721 E N 0.169 120.298 120.200 -0.118 0.000 2.085 721 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 721 E C 1.633 177.954 176.600 -0.465 0.000 0.994 721 E CA 1.066 57.208 56.400 -0.430 0.000 0.801 721 E CB -0.366 28.833 29.700 -0.834 0.000 0.743 721 E HN 0.270 nan 8.360 nan 0.000 0.453 722 F N 1.412 121.188 119.950 -0.289 0.000 2.373 722 F HA -0.175 4.352 4.527 -0.001 0.000 0.300 722 F C 2.085 177.923 175.800 0.063 0.000 1.080 722 F CA 1.072 59.043 58.000 -0.047 0.000 1.417 722 F CB -0.234 38.784 39.000 0.030 0.000 1.070 722 F HN 0.084 nan 8.300 nan 0.000 0.546 723 Q N 0.258 120.123 119.800 0.109 0.000 2.308 723 Q HA -0.222 4.118 4.340 -0.001 0.000 0.209 723 Q C 2.394 178.438 176.000 0.073 0.000 0.985 723 Q CA 1.699 57.558 55.803 0.094 0.000 0.881 723 Q CB -0.522 28.238 28.738 0.037 0.000 0.917 723 Q HN 0.691 nan 8.270 nan 0.000 0.443 724 I N -3.019 117.537 120.570 -0.024 0.000 2.423 724 I HA -0.284 3.886 4.170 -0.001 0.000 0.254 724 I C 1.429 177.530 176.117 -0.026 0.000 1.151 724 I CA 1.458 62.713 61.300 -0.076 0.000 1.421 724 I CB -0.476 37.387 38.000 -0.228 0.000 1.079 724 I HN 0.057 nan 8.210 nan 0.000 0.431 725 Y N 1.978 122.324 120.300 0.077 0.000 2.314 725 Y HA -0.102 4.448 4.550 -0.001 0.000 0.293 725 Y C 2.622 178.632 175.900 0.183 0.000 1.129 725 Y CA 1.628 59.822 58.100 0.157 0.000 1.201 725 Y CB -0.222 38.353 38.460 0.191 0.000 0.999 725 Y HN 0.255 nan 8.280 nan 0.000 0.541 726 E N 0.267 120.630 120.200 0.271 0.000 2.038 726 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 726 E C 2.078 178.773 176.600 0.157 0.000 1.000 726 E CA 1.294 57.808 56.400 0.190 0.000 0.803 726 E CB -0.196 29.584 29.700 0.135 0.000 0.750 726 E HN 0.371 nan 8.360 nan 0.000 0.448 727 K N 0.242 120.718 120.400 0.128 0.000 2.034 727 K HA -0.259 4.060 4.320 -0.001 0.000 0.214 727 K C 2.205 178.872 176.600 0.112 0.000 1.051 727 K CA 1.816 58.159 56.287 0.094 0.000 0.931 727 K CB -0.350 32.193 32.500 0.071 0.000 0.715 727 K HN 0.125 nan 8.250 nan 0.000 0.446 728 Y N 0.788 121.105 120.300 0.029 0.000 2.128 728 Y HA -0.345 4.204 4.550 -0.000 0.000 0.284 728 Y C 2.414 178.351 175.900 0.061 0.000 1.154 728 Y CA 1.663 59.784 58.100 0.034 0.000 1.149 728 Y CB -0.376 38.091 38.460 0.012 0.000 0.976 728 Y HN 0.181 nan 8.280 nan 0.000 0.505 729 C N 0.159 119.615 119.300 0.260 0.000 2.446 729 C HA -0.195 4.265 4.460 -0.001 0.000 0.277 729 C C 2.551 177.573 174.990 0.053 0.000 1.275 729 C CA 1.347 60.466 59.018 0.167 0.000 1.727 729 C CB -1.122 26.742 27.740 0.207 0.000 2.010 729 C HN 0.611 nan 8.230 nan 0.000 0.486 730 Q N 0.270 120.101 119.800 0.051 0.000 2.291 730 Q HA -0.139 4.201 4.340 -0.001 0.000 0.206 730 Q C 1.930 177.920 176.000 -0.018 0.000 0.976 730 Q CA 0.917 56.734 55.803 0.023 0.000 0.875 730 Q CB -0.245 28.514 28.738 0.036 0.000 0.927 730 Q HN 0.706 nan 8.270 nan 0.000 0.450 731 N N 0.502 119.163 118.700 -0.065 0.000 2.325 731 N HA -0.068 4.671 4.740 -0.001 0.000 0.182 731 N C 1.346 176.767 175.510 -0.149 0.000 1.088 731 N CA 0.199 53.188 53.050 -0.102 0.000 0.879 731 N CB 0.393 38.805 38.487 -0.125 0.000 0.983 731 N HN -0.044 nan 8.380 nan 0.000 0.471 732 K N 2.385 122.680 120.400 -0.175 0.000 2.020 732 K HA -0.057 4.262 4.320 -0.001 0.000 0.212 732 K C -0.910 175.637 176.600 -0.088 0.000 1.050 732 K CA 1.722 57.908 56.287 -0.168 0.000 0.929 732 K CB -1.111 31.335 32.500 -0.089 0.000 0.714 732 K HN 0.217 nan 8.250 nan 0.000 0.443 733 P HA -0.250 nan 4.420 nan 0.000 0.215 733 P C 1.091 178.377 177.300 -0.023 0.000 1.157 733 P CA 1.594 64.677 63.100 -0.028 0.000 0.874 733 P CB -0.104 31.583 31.700 -0.022 0.000 0.790 734 R N 0.002 120.484 120.500 -0.030 0.000 2.122 734 R HA -0.170 4.170 4.340 -0.001 0.000 0.236 734 R C 2.696 178.991 176.300 -0.009 0.000 1.129 734 R CA 2.555 58.644 56.100 -0.018 0.000 0.925 734 R CB -1.079 29.206 30.300 -0.025 0.000 0.850 734 R HN 0.138 nan 8.270 nan 0.000 0.431 735 S N -0.037 115.642 115.700 -0.036 0.000 2.370 735 S HA -0.186 4.283 4.470 -0.001 0.000 0.226 735 S C 1.703 176.316 174.600 0.022 0.000 1.033 735 S CA 1.759 59.945 58.200 -0.023 0.000 1.011 735 S CB -0.184 62.953 63.200 -0.104 0.000 0.852 735 S HN 0.458 nan 8.310 nan 0.000 0.457 736 E N 0.416 120.617 120.200 0.001 0.000 2.077 736 E HA -0.078 4.272 4.350 -0.001 0.000 0.193 736 E C 2.373 179.026 176.600 0.088 0.000 0.989 736 E CA 1.275 57.703 56.400 0.047 0.000 0.800 736 E CB -0.206 29.499 29.700 0.009 0.000 0.746 736 E HN 0.510 nan 8.360 nan 0.000 0.452 737 S N 1.126 116.855 115.700 0.047 0.000 2.359 737 S HA -0.200 4.269 4.470 -0.001 0.000 0.223 737 S C 1.898 176.532 174.600 0.056 0.000 1.039 737 S CA 1.108 59.333 58.200 0.041 0.000 1.042 737 S CB -0.332 62.880 63.200 0.020 0.000 0.915 737 S HN 0.174 nan 8.310 nan 0.000 0.439 738 L N 1.867 123.132 121.223 0.070 0.000 1.989 738 L HA -0.067 4.273 4.340 -0.001 0.000 0.211 738 L C 2.035 178.971 176.870 0.111 0.000 1.071 738 L CA 1.861 56.753 54.840 0.086 0.000 0.749 738 L CB -1.191 40.930 42.059 0.102 0.000 0.890 738 L HN 0.586 nan 8.230 nan 0.000 0.431 739 W N 1.043 122.322 121.300 -0.035 0.000 2.321 739 W HA -0.317 4.342 4.660 -0.000 0.000 0.306 739 W C 2.644 179.134 176.519 -0.048 0.000 1.217 739 W CA 2.279 59.575 57.345 -0.080 0.000 1.257 739 W CB -0.287 29.075 29.460 -0.163 0.000 1.145 739 W HN 0.305 nan 8.180 nan 0.000 0.509 740 R N 0.383 120.912 120.500 0.049 0.000 2.105 740 R HA -0.257 4.082 4.340 -0.001 0.000 0.239 740 R C 2.365 178.600 176.300 -0.108 0.000 1.135 740 R CA 2.218 58.299 56.100 -0.032 0.000 0.967 740 R CB -0.464 29.861 30.300 0.041 0.000 0.861 740 R HN 0.137 nan 8.270 nan 0.000 0.442 741 Q N -0.084 119.675 119.800 -0.069 0.000 2.016 741 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 741 Q C 1.032 176.975 176.000 -0.094 0.000 0.978 741 Q CA 1.868 57.637 55.803 -0.058 0.000 0.833 741 Q CB 0.218 28.946 28.738 -0.016 0.000 0.895 741 Q HN 0.617 nan 8.270 nan 0.000 0.427 742 C N -0.668 118.564 119.300 -0.114 0.000 2.667 742 C HA 0.571 5.030 4.460 -0.001 0.000 0.261 742 C C 1.527 176.406 174.990 -0.184 0.000 1.590 742 C CA -0.336 58.629 59.018 -0.088 0.000 1.668 742 C CB -0.897 26.858 27.740 0.025 0.000 2.962 742 C HN 0.370 nan 8.230 nan 0.000 0.525 743 S N 1.189 116.538 115.700 -0.585 0.000 2.395 743 S HA -0.153 4.317 4.470 -0.001 0.000 0.225 743 S C 1.204 175.525 174.600 -0.466 0.000 1.027 743 S CA 1.513 58.989 58.200 -1.207 0.000 0.965 743 S CB -0.439 61.710 63.200 -1.752 0.000 0.812 743 S HN 0.766 nan 8.310 nan 0.000 0.482 744 D N 1.245 121.514 120.400 -0.218 0.000 2.363 744 D HA 0.053 4.693 4.640 -0.001 0.000 0.226 744 D C 0.823 177.140 176.300 0.028 0.000 1.020 744 D CA -0.262 53.703 54.000 -0.058 0.000 0.892 744 D CB -1.419 39.351 40.800 -0.050 0.000 0.900 744 D HN 0.457 nan 8.370 nan 0.000 0.531 745 C N 1.042 120.389 119.300 0.078 0.000 2.679 745 C HA 0.087 4.547 4.460 -0.001 0.000 0.417 745 C C -0.771 174.277 174.990 0.097 0.000 1.302 745 C CA -1.129 57.935 59.018 0.077 0.000 1.973 745 C CB 0.777 28.546 27.740 0.048 0.000 2.715 745 C HN 0.123 nan 8.230 nan 0.000 0.628 746 P HA -0.130 nan 4.420 nan 0.000 0.216 746 P C 1.509 178.835 177.300 0.044 0.000 1.153 746 P CA 1.519 64.644 63.100 0.041 0.000 0.858 746 P CB -0.219 31.492 31.700 0.019 0.000 0.789 747 F N -0.527 119.314 119.950 -0.183 0.000 2.091 747 F HA -0.239 4.287 4.527 -0.001 0.000 0.299 747 F C 1.985 177.701 175.800 -0.141 0.000 1.103 747 F CA 1.608 59.458 58.000 -0.249 0.000 1.228 747 F CB -1.114 37.641 39.000 -0.409 0.000 0.984 747 F HN -0.175 nan 8.300 nan 0.000 0.477 748 F N 0.558 120.572 119.950 0.106 0.000 2.075 748 F HA -0.260 4.266 4.527 -0.001 0.000 0.297 748 F C 2.629 178.432 175.800 0.006 0.000 1.113 748 F CA 1.548 59.614 58.000 0.111 0.000 1.218 748 F CB -1.004 38.183 39.000 0.312 0.000 0.984 748 F HN -0.034 nan 8.300 nan 0.000 0.472 749 Q N -0.132 119.806 119.800 0.230 0.000 2.217 749 Q HA -0.281 4.058 4.340 -0.001 0.000 0.209 749 Q C 1.865 177.867 176.000 0.004 0.000 0.988 749 Q CA 1.922 57.796 55.803 0.119 0.000 0.878 749 Q CB -0.257 28.536 28.738 0.092 0.000 0.909 749 Q HN 0.385 nan 8.270 nan 0.000 0.424 750 E N 0.080 120.228 120.200 -0.087 0.000 2.014 750 E HA -0.096 4.254 4.350 -0.001 0.000 0.190 750 E C 1.942 178.376 176.600 -0.278 0.000 0.980 750 E CA 1.026 57.332 56.400 -0.156 0.000 0.807 750 E CB -0.429 29.175 29.700 -0.160 0.000 0.770 750 E HN 0.291 nan 8.360 nan 0.000 0.451 751 C N 1.018 120.009 119.300 -0.515 0.000 2.396 751 C HA -0.206 4.254 4.460 -0.001 0.000 0.279 751 C C 2.706 177.313 174.990 -0.638 0.000 1.229 751 C CA 1.481 60.050 59.018 -0.748 0.000 1.801 751 C CB -0.987 25.952 27.740 -1.335 0.000 2.050 751 C HN 0.568 nan 8.230 nan 0.000 0.491 752 Q N 0.665 120.245 119.800 -0.366 0.000 1.990 752 Q HA -0.201 4.138 4.340 -0.001 0.000 0.200 752 Q C 2.466 178.407 176.000 -0.099 0.000 0.980 752 Q CA 1.619 57.368 55.803 -0.091 0.000 0.832 752 Q CB -0.242 28.583 28.738 0.145 0.000 0.897 752 Q HN 0.621 nan 8.270 nan 0.000 0.427 753 K N 0.534 120.890 120.400 -0.073 0.000 2.044 753 K HA -0.216 4.104 4.320 -0.001 0.000 0.210 753 K C 1.883 178.419 176.600 -0.106 0.000 1.049 753 K CA 1.630 57.884 56.287 -0.055 0.000 0.927 753 K CB -0.057 32.418 32.500 -0.041 0.000 0.713 753 K HN 0.107 nan 8.250 nan 0.000 0.443 754 K N 0.247 120.549 120.400 -0.165 0.000 2.362 754 K HA -0.129 4.191 4.320 -0.001 0.000 0.202 754 K C 1.765 178.240 176.600 -0.207 0.000 1.045 754 K CA 1.009 57.188 56.287 -0.180 0.000 0.936 754 K CB 0.010 32.374 32.500 -0.227 0.000 0.747 754 K HN 0.253 nan 8.250 nan 0.000 0.467 755 L N -0.484 120.575 121.223 -0.273 0.000 2.638 755 L HA 0.055 4.394 4.340 -0.001 0.000 0.232 755 L C -0.017 176.713 176.870 -0.234 0.000 1.099 755 L CA -0.190 54.425 54.840 -0.375 0.000 0.883 755 L CB 0.283 41.864 42.059 -0.796 0.000 1.136 755 L HN 0.124 nan 8.230 nan 0.000 0.492 756 D N 1.194 121.534 120.400 -0.100 0.000 2.705 756 D HA -0.263 4.377 4.640 -0.001 0.000 0.240 756 D C -0.076 176.313 176.300 0.150 0.000 1.137 756 D CA 0.694 54.706 54.000 0.019 0.000 0.677 756 D CB -1.409 39.402 40.800 0.018 0.000 1.049 756 D HN 0.463 nan 8.370 nan 0.000 0.427 757 H N 0.858 119.963 119.070 0.057 0.000 2.597 757 H HA 0.150 4.706 4.556 -0.001 0.000 0.303 757 H C 1.397 176.790 175.328 0.109 0.000 1.057 757 H CA -0.640 55.470 56.048 0.104 0.000 1.261 757 H CB 1.504 31.345 29.762 0.131 0.000 1.397 757 H HN 0.064 nan 8.280 nan 0.000 0.461 758 K N 4.104 124.618 120.400 0.189 0.000 2.211 758 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 758 K C -0.137 176.530 176.600 0.112 0.000 1.047 758 K CA 0.997 57.352 56.287 0.115 0.000 0.935 758 K CB 0.251 32.791 32.500 0.068 0.000 0.728 758 K HN 0.510 nan 8.250 nan 0.000 0.452 759 L N 1.509 122.808 121.223 0.127 0.000 2.334 759 L HA 0.204 4.544 4.340 -0.001 0.000 0.276 759 L C 0.034 177.026 176.870 0.204 0.000 1.014 759 L CA -1.030 53.884 54.840 0.123 0.000 0.815 759 L CB 1.862 43.946 42.059 0.043 0.000 1.268 759 L HN 0.042 nan 8.230 nan 0.000 0.428 760 S N 1.245 117.033 115.700 0.146 0.000 2.585 760 S HA 0.121 4.590 4.470 -0.001 0.000 0.273 760 S C 0.950 175.510 174.600 -0.067 0.000 1.339 760 S CA -0.744 57.542 58.200 0.142 0.000 1.028 760 S CB 1.292 64.616 63.200 0.207 0.000 0.906 760 S HN 0.604 nan 8.310 nan 0.000 0.528 761 L N 1.918 122.966 121.223 -0.291 0.000 2.054 761 L HA -0.282 4.057 4.340 -0.001 0.000 0.220 761 L C 2.212 178.661 176.870 -0.701 0.000 1.081 761 L CA 2.731 57.132 54.840 -0.733 0.000 0.780 761 L CB -1.234 40.182 42.059 -1.071 0.000 0.893 761 L HN 0.948 nan 8.230 nan 0.000 0.438 762 D N -0.923 118.770 120.400 -1.179 0.000 2.200 762 D HA -0.305 4.334 4.640 -0.001 0.000 0.192 762 D C 1.936 177.952 176.300 -0.473 0.000 1.008 762 D CA 2.048 55.431 54.000 -1.027 0.000 0.872 762 D CB -1.027 39.040 40.800 -1.221 0.000 0.923 762 D HN 0.641 nan 8.370 nan 0.000 0.447 763 S N -0.280 115.238 115.700 -0.304 0.000 2.399 763 S HA -0.198 4.272 4.470 -0.001 0.000 0.231 763 S C 2.070 176.497 174.600 -0.288 0.000 1.022 763 S CA 0.768 58.814 58.200 -0.257 0.000 0.983 763 S CB -0.878 62.166 63.200 -0.261 0.000 0.803 763 S HN 0.326 nan 8.310 nan 0.000 0.480 764 Y N 1.615 121.746 120.300 -0.282 0.000 2.365 764 Y HA 0.343 4.892 4.550 -0.001 0.000 0.293 764 Y C 2.151 177.941 175.900 -0.184 0.000 1.119 764 Y CA -0.121 57.855 58.100 -0.207 0.000 1.203 764 Y CB -0.556 37.776 38.460 -0.213 0.000 1.026 764 Y HN 0.176 nan 8.280 nan 0.000 0.549 765 L N -0.702 120.445 121.223 -0.128 0.000 2.353 765 L HA -0.184 4.156 4.340 -0.001 0.000 0.220 765 L C 1.989 178.866 176.870 0.012 0.000 1.133 765 L CA 0.529 55.297 54.840 -0.119 0.000 0.798 765 L CB -0.313 41.540 42.059 -0.345 0.000 0.922 765 L HN 0.263 nan 8.230 nan 0.000 0.445 766 L N -0.486 120.702 121.223 -0.058 0.000 2.209 766 L HA -0.045 4.294 4.340 -0.001 0.000 0.207 766 L C 2.408 179.292 176.870 0.024 0.000 1.094 766 L CA 1.351 56.182 54.840 -0.015 0.000 0.790 766 L CB -0.577 41.429 42.059 -0.087 0.000 0.932 766 L HN 0.043 nan 8.230 nan 0.000 0.447 767 K N 0.349 120.751 120.400 0.004 0.000 2.071 767 K HA -0.223 4.097 4.320 -0.001 0.000 0.217 767 K C -0.113 176.587 176.600 0.166 0.000 1.054 767 K CA 2.364 58.695 56.287 0.073 0.000 0.937 767 K CB -2.082 30.486 32.500 0.113 0.000 0.719 767 K HN 0.322 nan 8.250 nan 0.000 0.454 768 P HA -0.105 nan 4.420 nan 0.000 0.218 768 P C 1.739 179.142 177.300 0.171 0.000 1.148 768 P CA 0.804 64.013 63.100 0.181 0.000 0.822 768 P CB 0.072 31.462 31.700 -0.517 0.000 0.784 769 V N -0.351 119.636 119.914 0.121 0.000 2.379 769 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 769 V C 2.394 178.486 176.094 -0.004 0.000 1.044 769 V CA 1.809 64.178 62.300 0.116 0.000 1.036 769 V CB -1.060 30.839 31.823 0.127 0.000 0.664 769 V HN 0.177 nan 8.190 nan 0.000 0.453 770 Q N -0.649 119.125 119.800 -0.042 0.000 2.167 770 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 770 Q C 2.377 178.242 176.000 -0.226 0.000 0.970 770 Q CA 1.297 57.034 55.803 -0.110 0.000 0.855 770 Q CB -0.232 28.444 28.738 -0.102 0.000 0.911 770 Q HN 0.352 nan 8.270 nan 0.000 0.438 771 R N 1.304 121.606 120.500 -0.329 0.000 2.081 771 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 771 R C 1.892 177.809 176.300 -0.637 0.000 1.131 771 R CA 1.004 56.699 56.100 -0.676 0.000 0.960 771 R CB -0.668 29.031 30.300 -1.001 0.000 0.856 771 R HN 0.244 nan 8.270 nan 0.000 0.436 772 I N 0.203 120.538 120.570 -0.392 0.000 2.657 772 I HA -0.211 3.958 4.170 -0.001 0.000 0.261 772 I C 1.282 177.307 176.117 -0.154 0.000 1.212 772 I CA 1.673 62.823 61.300 -0.252 0.000 1.453 772 I CB -0.210 37.688 38.000 -0.170 0.000 1.092 772 I HN 0.182 nan 8.210 nan 0.000 0.452 773 T N -0.442 114.008 114.554 -0.174 0.000 2.953 773 T HA -0.010 4.339 4.350 -0.001 0.000 0.247 773 T C 1.933 176.558 174.700 -0.125 0.000 1.029 773 T CA 0.369 62.396 62.100 -0.122 0.000 1.144 773 T CB 0.018 68.827 68.868 -0.099 0.000 0.870 773 T HN 0.081 nan 8.240 nan 0.000 0.446 774 K N 0.975 121.264 120.400 -0.185 0.000 2.103 774 K HA -0.028 4.291 4.320 -0.001 0.000 0.207 774 K C 1.947 178.521 176.600 -0.043 0.000 1.048 774 K CA 1.402 57.604 56.287 -0.142 0.000 0.930 774 K CB -0.606 31.769 32.500 -0.209 0.000 0.716 774 K HN 0.573 nan 8.250 nan 0.000 0.444 775 Y N 1.133 121.368 120.300 -0.108 0.000 2.128 775 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 775 Y C 2.760 178.510 175.900 -0.251 0.000 1.154 775 Y CA 0.950 58.960 58.100 -0.151 0.000 1.149 775 Y CB -0.006 38.367 38.460 -0.146 0.000 0.976 775 Y HN 0.262 nan 8.280 nan 0.000 0.505 776 Q N 0.151 119.921 119.800 -0.051 0.000 2.061 776 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 776 Q C 2.316 178.252 176.000 -0.107 0.000 0.984 776 Q CA 1.646 57.378 55.803 -0.119 0.000 0.846 776 Q CB -0.239 28.439 28.738 -0.099 0.000 0.902 776 Q HN 0.533 nan 8.270 nan 0.000 0.421 777 L N 0.140 121.316 121.223 -0.079 0.000 2.083 777 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 777 L C 2.240 179.065 176.870 -0.075 0.000 1.083 777 L CA 0.903 55.698 54.840 -0.075 0.000 0.752 777 L CB -0.369 41.653 42.059 -0.062 0.000 0.899 777 L HN 0.272 nan 8.230 nan 0.000 0.433 778 L N -0.819 120.377 121.223 -0.045 0.000 2.240 778 L HA -0.132 4.207 4.340 -0.001 0.000 0.211 778 L C 2.391 179.216 176.870 -0.074 0.000 1.106 778 L CA 0.602 55.424 54.840 -0.029 0.000 0.793 778 L CB -0.226 41.862 42.059 0.049 0.000 0.927 778 L HN 0.259 nan 8.230 nan 0.000 0.446 779 L N -0.122 121.029 121.223 -0.120 0.000 2.156 779 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 779 L C 2.602 179.373 176.870 -0.166 0.000 1.095 779 L CA 1.064 55.799 54.840 -0.176 0.000 0.770 779 L CB -0.247 41.630 42.059 -0.304 0.000 0.914 779 L HN 0.249 nan 8.230 nan 0.000 0.439 780 K N 0.478 120.784 120.400 -0.157 0.000 2.031 780 K HA -0.216 4.103 4.320 -0.001 0.000 0.205 780 K C 2.051 178.528 176.600 -0.206 0.000 1.049 780 K CA 1.274 57.468 56.287 -0.157 0.000 0.939 780 K CB 0.065 32.488 32.500 -0.129 0.000 0.717 780 K HN 0.168 nan 8.250 nan 0.000 0.438 781 E N 0.073 120.135 120.200 -0.231 0.000 2.153 781 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 781 E C 1.936 178.172 176.600 -0.608 0.000 0.988 781 E CA 1.183 57.342 56.400 -0.402 0.000 0.811 781 E CB -0.014 29.511 29.700 -0.291 0.000 0.746 781 E HN 0.240 nan 8.360 nan 0.000 0.466 782 M N 0.615 120.023 119.600 -0.321 0.000 2.175 782 M HA -0.090 4.389 4.480 -0.001 0.000 0.264 782 M C 2.004 178.208 176.300 -0.160 0.000 1.063 782 M CA 1.034 56.215 55.300 -0.198 0.000 1.119 782 M CB -0.276 32.279 32.600 -0.075 0.000 1.377 782 M HN 0.289 nan 8.290 nan 0.000 0.415 783 L N 0.326 121.451 121.223 -0.163 0.000 2.093 783 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 783 L C 2.174 178.977 176.870 -0.112 0.000 1.085 783 L CA 1.964 56.737 54.840 -0.112 0.000 0.755 783 L CB -1.004 40.987 42.059 -0.114 0.000 0.904 783 L HN 0.480 nan 8.230 nan 0.000 0.435 784 K N -1.453 118.824 120.400 -0.205 0.000 2.280 784 K HA -0.194 4.126 4.320 -0.001 0.000 0.202 784 K C 1.618 178.230 176.600 0.020 0.000 1.047 784 K CA 1.699 57.890 56.287 -0.160 0.000 0.942 784 K CB -0.289 32.047 32.500 -0.273 0.000 0.739 784 K HN 0.579 nan 8.250 nan 0.000 0.457 785 Y N -0.558 119.744 120.300 0.003 0.000 2.497 785 Y HA 0.116 4.664 4.550 -0.003 0.000 0.265 785 Y C 0.954 176.864 175.900 0.017 0.000 1.111 785 Y CA -0.506 57.603 58.100 0.015 0.000 1.288 785 Y CB 0.917 39.390 38.460 0.022 0.000 1.082 785 Y HN 0.003 nan 8.280 nan 0.000 0.536 786 S N 0.134 115.913 115.700 0.132 0.000 2.526 786 S HA 0.091 4.560 4.470 -0.001 0.000 0.245 786 S C 1.235 175.863 174.600 0.047 0.000 1.103 786 S CA -0.348 57.903 58.200 0.085 0.000 1.095 786 S CB 0.112 63.344 63.200 0.053 0.000 0.826 786 S HN 0.112 nan 8.310 nan 0.000 0.468 787 K N 1.592 122.023 120.400 0.053 0.000 2.360 787 K HA -0.056 4.264 4.320 -0.001 0.000 0.201 787 K C 0.347 176.909 176.600 -0.064 0.000 1.046 787 K CA 1.102 57.384 56.287 -0.009 0.000 0.940 787 K CB -0.125 32.383 32.500 0.013 0.000 0.748 787 K HN 0.451 nan 8.250 nan 0.000 0.465 788 H N -1.292 117.790 119.070 0.021 0.000 2.904 788 H HA 0.141 4.696 4.556 -0.001 0.000 0.242 788 H C -0.705 174.630 175.328 0.012 0.000 1.193 788 H CA -0.516 55.540 56.048 0.013 0.000 0.946 788 H CB -0.131 29.639 29.762 0.013 0.000 2.135 788 H HN 0.088 nan 8.280 nan 0.000 0.652 789 C N -0.117 119.253 119.300 0.116 0.000 2.614 789 C HA 0.492 4.951 4.460 -0.001 0.000 0.320 789 C C 0.615 175.635 174.990 0.050 0.000 1.200 789 C CA -1.200 57.867 59.018 0.082 0.000 1.700 789 C CB 1.710 29.489 27.740 0.064 0.000 2.275 789 C HN 0.361 nan 8.230 nan 0.000 0.492 790 E N 0.562 120.787 120.200 0.042 0.000 2.694 790 E HA 0.331 4.681 4.350 -0.001 0.000 0.250 790 E C 1.211 177.823 176.600 0.019 0.000 0.963 790 E CA 1.538 57.954 56.400 0.027 0.000 0.949 790 E CB -0.013 29.700 29.700 0.022 0.000 0.911 790 E HN 1.305 nan 8.360 nan 0.000 0.500 791 G N 2.188 110.994 108.800 0.011 0.000 2.255 791 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.196 791 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.196 791 G C 1.004 175.902 174.900 -0.004 0.000 0.998 791 G CA 0.291 45.395 45.100 0.007 0.000 0.656 791 G HN 0.640 nan 8.290 nan 0.000 0.490 792 A N 0.930 123.745 122.820 -0.008 0.000 1.859 792 A HA -0.010 4.309 4.320 -0.001 0.000 0.217 792 A C 1.938 179.499 177.584 -0.038 0.000 1.198 792 A CA 2.415 54.436 52.037 -0.028 0.000 0.629 792 A CB -0.670 18.305 19.000 -0.042 0.000 0.830 792 A HN 0.641 nan 8.150 nan 0.000 0.446 793 E N -0.237 119.943 120.200 -0.033 0.000 2.048 793 E HA -0.263 4.086 4.350 -0.001 0.000 0.202 793 E C 1.733 178.312 176.600 -0.034 0.000 1.021 793 E CA 1.409 57.788 56.400 -0.035 0.000 0.825 793 E CB -0.426 29.260 29.700 -0.024 0.000 0.756 793 E HN 0.563 nan 8.360 nan 0.000 0.454 794 D N 0.837 121.224 120.400 -0.022 0.000 2.116 794 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 794 D C 2.142 178.421 176.300 -0.035 0.000 0.998 794 D CA 0.911 54.901 54.000 -0.016 0.000 0.836 794 D CB -0.443 40.360 40.800 0.005 0.000 0.951 794 D HN 0.137 nan 8.370 nan 0.000 0.449 795 L N 0.248 121.447 121.223 -0.041 0.000 2.013 795 L HA -0.279 4.061 4.340 -0.001 0.000 0.212 795 L C 2.593 179.404 176.870 -0.099 0.000 1.073 795 L CA 1.280 56.077 54.840 -0.072 0.000 0.753 795 L CB -0.425 41.594 42.059 -0.067 0.000 0.890 795 L HN 0.048 nan 8.230 nan 0.000 0.432 796 Q N 0.025 119.776 119.800 -0.082 0.000 2.020 796 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 796 Q C 2.090 178.038 176.000 -0.087 0.000 0.982 796 Q CA 1.630 57.382 55.803 -0.085 0.000 0.838 796 Q CB -0.227 28.468 28.738 -0.071 0.000 0.899 796 Q HN 0.285 nan 8.270 nan 0.000 0.423 797 E N -0.197 119.962 120.200 -0.069 0.000 2.048 797 E HA -0.243 4.106 4.350 -0.001 0.000 0.202 797 E C 1.786 178.334 176.600 -0.086 0.000 1.021 797 E CA 1.524 57.886 56.400 -0.063 0.000 0.825 797 E CB -0.426 29.250 29.700 -0.040 0.000 0.756 797 E HN 0.425 nan 8.360 nan 0.000 0.454 798 A N 1.058 123.818 122.820 -0.100 0.000 1.883 798 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 798 A C 2.250 179.696 177.584 -0.231 0.000 1.186 798 A CA 1.439 53.377 52.037 -0.164 0.000 0.624 798 A CB -0.707 18.173 19.000 -0.200 0.000 0.822 798 A HN 0.237 nan 8.150 nan 0.000 0.444 799 L N 0.855 121.953 121.223 -0.209 0.000 2.042 799 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 799 L C 2.996 179.776 176.870 -0.150 0.000 1.076 799 L CA 2.607 57.328 54.840 -0.198 0.000 0.749 799 L CB -0.904 41.059 42.059 -0.159 0.000 0.893 799 L HN 0.620 nan 8.230 nan 0.000 0.432 800 S N -2.311 113.318 115.700 -0.118 0.000 2.355 800 S HA -0.166 4.304 4.470 -0.001 0.000 0.222 800 S C 2.072 176.618 174.600 -0.091 0.000 1.031 800 S CA 1.228 59.373 58.200 -0.092 0.000 0.993 800 S CB -0.830 62.325 63.200 -0.075 0.000 0.859 800 S HN 0.430 nan 8.310 nan 0.000 0.453 801 S N 2.681 118.322 115.700 -0.099 0.000 2.365 801 S HA -0.050 4.419 4.470 -0.001 0.000 0.225 801 S C 1.866 176.407 174.600 -0.097 0.000 1.039 801 S CA 1.705 59.853 58.200 -0.088 0.000 1.033 801 S CB -0.729 62.414 63.200 -0.094 0.000 0.887 801 S HN 0.528 nan 8.310 nan 0.000 0.447 802 I N 1.532 122.010 120.570 -0.154 0.000 2.163 802 I HA -0.160 4.009 4.170 -0.001 0.000 0.243 802 I C 2.470 178.537 176.117 -0.084 0.000 1.085 802 I CA 1.013 62.223 61.300 -0.149 0.000 1.347 802 I CB -0.462 37.402 38.000 -0.226 0.000 1.044 802 I HN 0.275 nan 8.210 nan 0.000 0.408 803 L N 1.389 122.560 121.223 -0.086 0.000 2.083 803 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 803 L C 2.407 179.257 176.870 -0.034 0.000 1.083 803 L CA 2.299 57.105 54.840 -0.056 0.000 0.752 803 L CB -1.458 40.564 42.059 -0.061 0.000 0.899 803 L HN 0.295 nan 8.230 nan 0.000 0.433 804 G N 0.528 109.304 108.800 -0.040 0.000 2.475 804 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.220 804 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.220 804 G C 1.572 176.474 174.900 0.003 0.000 1.125 804 G CA 0.736 45.821 45.100 -0.025 0.000 0.755 804 G HN 0.331 nan 8.290 nan 0.000 0.565 805 I N 0.473 121.053 120.570 0.016 0.000 2.099 805 I HA -0.110 4.060 4.170 -0.001 0.000 0.239 805 I C 2.771 178.927 176.117 0.065 0.000 1.066 805 I CA 0.927 62.263 61.300 0.061 0.000 1.324 805 I CB -1.181 36.873 38.000 0.091 0.000 1.037 805 I HN 0.077 nan 8.210 nan 0.000 0.401 806 L N 0.680 121.931 121.223 0.047 0.000 2.131 806 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 806 L C 2.512 179.412 176.870 0.050 0.000 1.092 806 L CA 1.593 56.464 54.840 0.051 0.000 0.759 806 L CB -0.977 41.100 42.059 0.030 0.000 0.903 806 L HN 0.265 nan 8.230 nan 0.000 0.435 807 K N -0.039 120.380 120.400 0.031 0.000 1.973 807 K HA -0.203 4.116 4.320 -0.001 0.000 0.212 807 K C 2.141 178.766 176.600 0.043 0.000 1.047 807 K CA 1.516 57.820 56.287 0.027 0.000 0.937 807 K CB -0.252 32.246 32.500 -0.004 0.000 0.721 807 K HN 0.221 nan 8.250 nan 0.000 0.440 808 A N 1.062 123.904 122.820 0.036 0.000 1.903 808 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 808 A C 2.342 179.969 177.584 0.071 0.000 1.191 808 A CA 2.238 54.302 52.037 0.046 0.000 0.638 808 A CB -0.939 18.088 19.000 0.046 0.000 0.823 808 A HN 0.246 nan 8.150 nan 0.000 0.451 809 V N 0.548 120.510 119.914 0.080 0.000 2.244 809 V HA -0.267 3.853 4.120 -0.001 0.000 0.244 809 V C 2.433 178.582 176.094 0.092 0.000 1.042 809 V CA 2.389 64.742 62.300 0.087 0.000 1.006 809 V CB -1.123 30.758 31.823 0.096 0.000 0.641 809 V HN 0.808 nan 8.190 nan 0.000 0.446 810 N N 0.223 118.982 118.700 0.098 0.000 2.205 810 N HA -0.209 4.531 4.740 -0.001 0.000 0.186 810 N C 1.455 177.103 175.510 0.230 0.000 1.015 810 N CA 1.757 54.889 53.050 0.137 0.000 0.862 810 N CB -0.225 38.344 38.487 0.138 0.000 0.986 810 N HN 0.478 nan 8.380 nan 0.000 0.429 811 D N -0.217 120.292 120.400 0.183 0.000 2.077 811 D HA -0.119 4.521 4.640 -0.001 0.000 0.196 811 D C 2.258 178.713 176.300 0.259 0.000 0.986 811 D CA 1.644 55.775 54.000 0.218 0.000 0.829 811 D CB -0.957 39.904 40.800 0.101 0.000 0.983 811 D HN 0.491 nan 8.370 nan 0.000 0.453 812 S N 1.656 117.455 115.700 0.165 0.000 2.380 812 S HA -0.239 4.230 4.470 -0.001 0.000 0.229 812 S C 1.950 176.630 174.600 0.133 0.000 1.050 812 S CA 2.287 60.571 58.200 0.140 0.000 1.100 812 S CB -0.591 62.664 63.200 0.092 0.000 0.984 812 S HN 0.069 nan 8.310 nan 0.000 0.434 813 M N 0.458 120.104 119.600 0.077 0.000 2.195 813 M HA -0.197 4.282 4.480 -0.001 0.000 0.254 813 M C 1.929 178.190 176.300 -0.064 0.000 1.083 813 M CA 1.588 56.873 55.300 -0.024 0.000 1.069 813 M CB -1.481 31.060 32.600 -0.099 0.000 1.364 813 M HN 0.555 nan 8.290 nan 0.000 0.403 814 H N -1.041 118.165 119.070 0.226 0.000 2.329 814 H HA 0.014 4.570 4.556 -0.001 0.000 0.306 814 H C 2.107 177.695 175.328 0.434 0.000 1.062 814 H CA 0.995 57.278 56.048 0.392 0.000 1.364 814 H CB -0.526 29.492 29.762 0.428 0.000 1.409 814 H HN 0.214 nan 8.280 nan 0.000 0.519 815 L N 2.213 123.732 121.223 0.494 0.000 2.051 815 L HA -0.205 4.135 4.340 -0.001 0.000 0.214 815 L C 2.364 179.268 176.870 0.056 0.000 1.076 815 L CA 1.520 56.473 54.840 0.189 0.000 0.758 815 L CB -0.989 41.171 42.059 0.169 0.000 0.890 815 L HN 0.303 nan 8.230 nan 0.000 0.433 816 I N -1.872 118.748 120.570 0.083 0.000 2.454 816 I HA -0.066 4.104 4.170 -0.001 0.000 0.254 816 I C 2.174 178.308 176.117 0.028 0.000 1.156 816 I CA 1.556 62.876 61.300 0.032 0.000 1.433 816 I CB -1.535 36.478 38.000 0.022 0.000 1.082 816 I HN 0.149 nan 8.210 nan 0.000 0.432 817 A N 1.033 123.894 122.820 0.068 0.000 2.239 817 A HA 0.289 4.608 4.320 -0.001 0.000 0.209 817 A C 1.209 178.832 177.584 0.065 0.000 1.171 817 A CA 0.133 52.178 52.037 0.013 0.000 0.768 817 A CB -1.115 17.827 19.000 -0.097 0.000 0.790 817 A HN 0.487 nan 8.150 nan 0.000 0.478 818 I N 1.534 122.151 120.570 0.078 0.000 2.441 818 I HA 0.202 4.371 4.170 -0.001 0.000 0.287 818 I C 0.775 176.920 176.117 0.046 0.000 1.049 818 I CA 0.080 61.414 61.300 0.055 0.000 1.381 818 I CB 1.317 39.225 38.000 -0.152 0.000 1.409 818 I HN 0.318 nan 8.210 nan 0.000 0.523 819 T N 1.000 115.616 114.554 0.103 0.000 2.916 819 T HA 0.634 4.983 4.350 -0.001 0.000 0.292 819 T C 0.523 175.323 174.700 0.167 0.000 1.055 819 T CA -0.104 62.056 62.100 0.100 0.000 1.009 819 T CB 1.886 70.802 68.868 0.080 0.000 1.118 819 T HN 1.008 nan 8.240 nan 0.000 0.497 820 G N 0.321 109.205 108.800 0.140 0.000 2.147 820 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.244 820 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.244 820 G C -0.355 174.648 174.900 0.171 0.000 1.005 820 G CA 0.264 45.472 45.100 0.179 0.000 0.713 820 G HN 1.132 nan 8.290 nan 0.000 0.515 821 Y N 2.080 122.302 120.300 -0.130 0.000 2.434 821 Y HA 0.451 5.001 4.550 -0.001 0.000 0.341 821 Y C 0.106 175.864 175.900 -0.236 0.000 0.965 821 Y CA -1.506 56.360 58.100 -0.390 0.000 1.205 821 Y CB 0.714 38.895 38.460 -0.465 0.000 1.121 821 Y HN 0.174 nan 8.280 nan 0.000 0.507 822 D N 5.610 125.672 120.400 -0.563 0.000 2.385 822 D HA 0.373 5.012 4.640 -0.001 0.000 0.260 822 D C 0.450 176.381 176.300 -0.614 0.000 1.326 822 D CA 1.185 54.932 54.000 -0.422 0.000 1.023 822 D CB 0.206 40.840 40.800 -0.277 0.000 1.083 822 D HN 0.940 nan 8.370 nan 0.000 0.517 823 G N 2.284 110.860 108.800 -0.372 0.000 2.353 823 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.424 823 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.424 823 G C -0.874 174.034 174.900 0.014 0.000 1.320 823 G CA -1.141 43.814 45.100 -0.242 0.000 0.995 823 G HN 0.373 nan 8.290 nan 0.000 0.580 824 N N 1.067 119.805 118.700 0.064 0.000 2.589 824 N HA 0.364 5.103 4.740 -0.001 0.000 0.232 824 N C 2.095 177.682 175.510 0.128 0.000 1.015 824 N CA -0.257 52.849 53.050 0.093 0.000 0.931 824 N CB 0.338 38.845 38.487 0.032 0.000 1.150 824 N HN 0.846 nan 8.380 nan 0.000 0.512 825 L N 0.794 122.091 121.223 0.123 0.000 2.270 825 L HA -0.052 4.287 4.340 -0.001 0.000 0.217 825 L C 1.685 178.476 176.870 -0.130 0.000 1.107 825 L CA 1.717 56.457 54.840 -0.167 0.000 0.772 825 L CB -1.250 40.497 42.059 -0.520 0.000 0.902 825 L HN 0.499 nan 8.230 nan 0.000 0.439 826 G N 0.523 109.300 108.800 -0.039 0.000 2.479 826 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.220 826 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.220 826 G C 0.887 175.779 174.900 -0.014 0.000 1.115 826 G CA 1.000 46.092 45.100 -0.014 0.000 0.757 826 G HN 0.456 nan 8.290 nan 0.000 0.560 827 D N -0.056 120.337 120.400 -0.012 0.000 2.264 827 D HA 0.015 4.654 4.640 -0.001 0.000 0.208 827 D C 1.043 177.330 176.300 -0.022 0.000 0.966 827 D CA 0.252 54.249 54.000 -0.005 0.000 0.864 827 D CB -0.009 40.798 40.800 0.012 0.000 0.933 827 D HN 0.268 nan 8.370 nan 0.000 0.499 828 L N 0.073 121.246 121.223 -0.084 0.000 2.380 828 L HA 0.279 4.619 4.340 -0.001 0.000 0.273 828 L C 1.986 178.854 176.870 -0.004 0.000 1.138 828 L CA -0.500 54.273 54.840 -0.113 0.000 0.832 828 L CB 0.805 42.605 42.059 -0.430 0.000 1.124 828 L HN -0.002 nan 8.230 nan 0.000 0.454 829 G N 3.642 112.473 108.800 0.053 0.000 3.628 829 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.237 829 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.237 829 G C 0.262 175.233 174.900 0.118 0.000 0.968 829 G CA 1.474 46.621 45.100 0.078 0.000 0.734 829 G HN 0.818 nan 8.290 nan 0.000 1.273 830 K N -2.275 118.229 120.400 0.173 0.000 2.587 830 K HA 0.545 4.864 4.320 -0.001 0.000 0.276 830 K C -1.070 175.564 176.600 0.057 0.000 0.956 830 K CA -1.047 55.334 56.287 0.156 0.000 0.857 830 K CB 1.059 33.594 32.500 0.058 0.000 1.431 830 K HN 0.207 nan 8.250 nan 0.000 0.420 831 L N 3.924 125.112 121.223 -0.058 0.000 2.515 831 L HA 0.052 4.391 4.340 -0.001 0.000 0.281 831 L C 0.132 176.883 176.870 -0.198 0.000 1.131 831 L CA -0.245 54.405 54.840 -0.317 0.000 0.905 831 L CB 0.081 42.044 42.059 -0.159 0.000 1.246 831 L HN 0.695 nan 8.230 nan 0.000 0.463 832 L N 4.820 125.897 121.223 -0.244 0.000 2.127 832 L HA 0.145 4.485 4.340 -0.001 0.000 0.203 832 L C 0.629 177.312 176.870 -0.312 0.000 1.080 832 L CA 1.302 56.001 54.840 -0.234 0.000 0.768 832 L CB -0.103 41.809 42.059 -0.245 0.000 0.924 832 L HN 0.557 nan 8.230 nan 0.000 0.444 833 M N -1.177 118.171 119.600 -0.421 0.000 2.644 833 M HA 0.479 4.958 4.480 -0.001 0.000 0.273 833 M C -1.798 174.290 176.300 -0.354 0.000 1.253 833 M CA -0.698 54.296 55.300 -0.510 0.000 0.852 833 M CB 2.674 34.627 32.600 -1.078 0.000 1.708 833 M HN -0.052 nan 8.290 nan 0.000 0.471 834 Q N -0.012 119.717 119.800 -0.118 0.000 2.426 834 Q HA 0.898 5.238 4.340 -0.001 0.000 0.278 834 Q C -1.071 174.855 176.000 -0.123 0.000 1.007 834 Q CA -0.755 54.946 55.803 -0.170 0.000 0.850 834 Q CB 2.083 30.472 28.738 -0.583 0.000 1.427 834 Q HN 1.023 nan 8.270 nan 0.000 0.391 835 G N -0.274 108.157 108.800 -0.614 0.000 2.356 835 G HA2 0.487 4.446 3.960 -0.001 0.000 0.294 835 G HA3 0.487 4.446 3.960 -0.001 0.000 0.294 835 G C -1.612 172.473 174.900 -1.357 0.000 1.423 835 G CA -0.335 44.253 45.100 -0.854 0.000 0.806 835 G HN 0.762 nan 8.290 nan 0.000 0.527 836 S N -1.027 114.059 115.700 -1.023 0.000 2.554 836 S HA 0.896 5.365 4.470 -0.001 0.000 0.278 836 S C -0.989 173.011 174.600 -1.001 0.000 1.242 836 S CA -0.422 57.369 58.200 -0.682 0.000 1.051 836 S CB 0.285 63.336 63.200 -0.249 0.000 0.986 836 S HN 0.482 nan 8.310 nan 0.000 0.502 837 F N 0.624 120.353 119.950 -0.369 0.000 2.662 837 F HA 0.442 4.969 4.527 -0.001 0.000 0.312 837 F C 0.147 175.767 175.800 -0.300 0.000 1.113 837 F CA -0.919 56.873 58.000 -0.347 0.000 0.951 837 F CB 1.717 40.443 39.000 -0.457 0.000 1.344 837 F HN 0.361 nan 8.300 nan 0.000 0.462 838 S N 0.988 116.624 115.700 -0.107 0.000 2.508 838 S HA 0.756 5.226 4.470 -0.001 0.000 0.284 838 S C -0.893 173.398 174.600 -0.515 0.000 1.192 838 S CA -0.665 57.310 58.200 -0.376 0.000 1.070 838 S CB 1.450 64.366 63.200 -0.472 0.000 1.004 838 S HN 0.330 nan 8.310 nan 0.000 0.493 839 V N 3.615 123.177 119.914 -0.587 0.000 2.588 839 V HA 0.524 4.644 4.120 -0.001 0.000 0.304 839 V C -0.753 175.034 176.094 -0.513 0.000 1.042 839 V CA -0.799 61.277 62.300 -0.373 0.000 0.877 839 V CB 1.406 33.217 31.823 -0.021 0.000 0.996 839 V HN 0.823 nan 8.190 nan 0.000 0.425 840 W N 1.748 123.036 121.300 -0.020 0.000 2.719 840 W HA 0.669 5.329 4.660 -0.001 0.000 0.352 840 W C -0.157 176.258 176.519 -0.174 0.000 1.085 840 W CA -0.677 56.612 57.345 -0.093 0.000 1.187 840 W CB 2.399 31.793 29.460 -0.110 0.000 1.417 840 W HN 0.570 nan 8.180 nan 0.000 0.557 841 T N -0.813 113.688 114.554 -0.088 0.000 2.963 841 T HA 0.142 4.492 4.350 -0.001 0.000 0.328 841 T C -0.858 173.593 174.700 -0.415 0.000 1.048 841 T CA -0.585 61.230 62.100 -0.476 0.000 1.033 841 T CB 1.138 69.416 68.868 -0.984 0.000 1.010 841 T HN 0.220 nan 8.240 nan 0.000 0.469 842 D N 2.582 122.829 120.400 -0.255 0.000 2.741 842 D HA 0.165 4.805 4.640 -0.001 0.000 0.233 842 D C 0.356 176.610 176.300 -0.076 0.000 1.160 842 D CA -0.288 53.618 54.000 -0.156 0.000 1.003 842 D CB -0.347 40.389 40.800 -0.107 0.000 1.064 842 D HN 0.702 nan 8.370 nan 0.000 0.503 843 H N 0.345 119.324 119.070 -0.152 0.000 2.639 843 H HA 0.194 4.749 4.556 -0.001 0.000 0.373 843 H C 0.163 175.438 175.328 -0.089 0.000 1.372 843 H CA -0.593 55.371 56.048 -0.140 0.000 1.448 843 H CB 0.896 30.565 29.762 -0.155 0.000 1.544 843 H HN 0.027 nan 8.280 nan 0.000 0.615 844 K N 1.812 122.250 120.400 0.064 0.000 2.183 844 K HA 0.082 4.401 4.320 -0.001 0.000 0.274 844 K C -0.347 176.258 176.600 0.008 0.000 1.009 844 K CA -0.920 55.373 56.287 0.011 0.000 0.888 844 K CB 0.576 33.072 32.500 -0.006 0.000 1.078 844 K HN 0.393 nan 8.250 nan 0.000 0.459 853 L N 0.748 121.964 121.223 -0.013 0.000 2.283 853 L HA 0.949 5.289 4.340 -0.001 0.000 0.259 853 L C -0.806 176.035 176.870 -0.049 0.000 1.027 853 L CA -0.773 54.030 54.840 -0.061 0.000 0.828 853 L CB 2.250 44.293 42.059 -0.026 0.000 1.380 853 L HN 0.255 nan 8.230 nan 0.000 0.425 854 A N 0.812 123.595 122.820 -0.061 0.000 2.503 854 A HA 0.316 4.635 4.320 -0.001 0.000 0.275 854 A C -0.102 177.522 177.584 0.066 0.000 1.339 854 A CA -0.520 51.522 52.037 0.008 0.000 0.984 854 A CB 0.333 19.301 19.000 -0.052 0.000 1.382 854 A HN 0.669 nan 8.150 nan 0.000 0.609 855 R N 0.409 120.883 120.500 -0.044 0.000 2.127 855 R HA 0.342 4.682 4.340 -0.001 0.000 0.217 855 R C 0.358 176.387 176.300 -0.452 0.000 1.074 855 R CA 2.157 58.055 56.100 -0.336 0.000 0.991 855 R CB -0.337 29.576 30.300 -0.645 0.000 0.895 855 R HN 0.575 nan 8.270 nan 0.000 0.450 856 F N -0.444 119.614 119.950 0.180 0.000 2.515 856 F HA 0.380 4.906 4.527 -0.001 0.000 0.267 856 F C 0.577 176.579 175.800 0.337 0.000 0.923 856 F CA -0.296 57.813 58.000 0.182 0.000 1.107 856 F CB -0.335 38.719 39.000 0.091 0.000 1.175 856 F HN -0.267 nan 8.300 nan 0.000 0.742 857 K N 4.309 124.970 120.400 0.436 0.000 2.316 857 K HA 0.185 4.505 4.320 -0.001 0.000 0.289 857 K C -2.562 174.101 176.600 0.104 0.000 1.070 857 K CA -1.908 54.540 56.287 0.267 0.000 0.928 857 K CB 0.386 32.982 32.500 0.160 0.000 1.039 857 K HN -0.076 nan 8.250 nan 0.000 0.480 858 P HA 0.016 nan 4.420 nan 0.000 0.272 858 P C -0.640 176.434 177.300 -0.377 0.000 1.223 858 P CA -0.008 62.660 63.100 -0.720 0.000 0.784 858 P CB 0.792 31.631 31.700 -1.436 0.000 0.923 859 M N 1.690 121.080 119.600 -0.350 0.000 2.277 859 M HA 0.234 4.713 4.480 -0.001 0.000 0.350 859 M C 0.548 176.749 176.300 -0.164 0.000 1.180 859 M CA -0.389 54.814 55.300 -0.162 0.000 1.103 859 M CB 0.762 33.319 32.600 -0.070 0.000 1.577 859 M HN 0.195 nan 8.290 nan 0.000 0.459 860 Q N 3.639 123.390 119.800 -0.082 0.000 2.360 860 Q HA 0.452 4.791 4.340 -0.001 0.000 0.254 860 Q C -0.720 175.284 176.000 0.006 0.000 0.975 860 Q CA -0.007 55.761 55.803 -0.060 0.000 0.912 860 Q CB 1.291 30.009 28.738 -0.034 0.000 1.212 860 Q HN 0.556 nan 8.270 nan 0.000 0.452 861 R N 1.210 121.710 120.500 0.000 0.000 2.807 861 R HA 0.414 4.754 4.340 -0.001 0.000 0.276 861 R C -0.891 175.402 176.300 -0.011 0.000 0.979 861 R CA -0.984 55.143 56.100 0.046 0.000 0.928 861 R CB 1.641 31.988 30.300 0.079 0.000 1.191 861 R HN 0.541 nan 8.270 nan 0.000 0.471 862 H N 1.556 120.578 119.070 -0.080 0.000 2.581 862 H HA 0.383 4.938 4.556 -0.001 0.000 0.308 862 H C -0.469 174.728 175.328 -0.217 0.000 1.040 862 H CA -0.268 55.638 56.048 -0.236 0.000 1.231 862 H CB 0.499 29.994 29.762 -0.445 0.000 1.396 862 H HN 0.270 nan 8.280 nan 0.000 0.467 863 L N 5.084 126.015 121.223 -0.486 0.000 2.375 863 L HA 0.322 4.661 4.340 -0.001 0.000 0.271 863 L C -0.659 176.030 176.870 -0.302 0.000 1.107 863 L CA -0.503 54.117 54.840 -0.366 0.000 0.806 863 L CB 0.832 42.575 42.059 -0.526 0.000 1.146 863 L HN 0.610 nan 8.230 nan 0.000 0.447 864 F N 3.072 123.061 119.950 0.065 0.000 2.500 864 F HA 0.298 4.824 4.527 -0.001 0.000 0.349 864 F C -0.216 175.638 175.800 0.090 0.000 1.127 864 F CA -0.507 57.551 58.000 0.096 0.000 0.998 864 F CB 1.574 40.667 39.000 0.154 0.000 1.237 864 F HN 0.219 nan 8.300 nan 0.000 0.439 865 L N 5.950 127.207 121.223 0.056 0.000 2.259 865 L HA 0.458 4.798 4.340 -0.001 0.000 0.288 865 L C -0.892 175.896 176.870 -0.136 0.000 1.051 865 L CA 0.138 54.968 54.840 -0.016 0.000 0.824 865 L CB -0.230 41.681 42.059 -0.247 0.000 1.206 865 L HN 0.661 nan 8.230 nan 0.000 0.429 866 H N 2.296 121.394 119.070 0.046 0.000 2.649 866 H HA 0.320 4.875 4.556 -0.001 0.000 0.337 866 H C 0.576 175.907 175.328 0.005 0.000 1.282 866 H CA -0.517 55.545 56.048 0.024 0.000 1.333 866 H CB 1.062 30.850 29.762 0.042 0.000 1.787 866 H HN 0.529 nan 8.280 nan 0.000 0.632 867 E N 0.177 120.464 120.200 0.145 0.000 2.216 867 E HA -0.064 4.286 4.350 -0.001 0.000 0.192 867 E C 1.134 177.780 176.600 0.076 0.000 0.988 867 E CA 0.510 56.949 56.400 0.065 0.000 0.834 867 E CB 0.327 30.049 29.700 0.037 0.000 0.772 867 E HN 0.280 nan 8.360 nan 0.000 0.479 868 K N 0.150 120.612 120.400 0.103 0.000 2.262 868 K HA 0.218 4.537 4.320 -0.001 0.000 0.200 868 K C 0.718 177.380 176.600 0.104 0.000 1.049 868 K CA 0.516 56.848 56.287 0.076 0.000 0.979 868 K CB 0.792 33.316 32.500 0.042 0.000 0.773 868 K HN 0.100 nan 8.250 nan 0.000 0.474 869 A N -0.376 122.533 122.820 0.148 0.000 2.594 869 A HA 0.619 4.938 4.320 -0.001 0.000 0.307 869 A C -1.527 176.214 177.584 0.260 0.000 1.203 869 A CA -0.561 51.590 52.037 0.191 0.000 0.644 869 A CB 1.316 20.415 19.000 0.165 0.000 1.349 869 A HN -0.171 nan 8.150 nan 0.000 0.510 870 V N 0.836 120.933 119.914 0.304 0.000 2.488 870 V HA 0.432 4.551 4.120 -0.001 0.000 0.293 870 V C -1.335 175.012 176.094 0.421 0.000 1.027 870 V CA -0.250 62.254 62.300 0.340 0.000 0.862 870 V CB 1.048 33.075 31.823 0.340 0.000 1.008 870 V HN 0.649 nan 8.190 nan 0.000 0.428 871 L N 4.920 126.401 121.223 0.430 0.000 2.357 871 L HA 0.594 4.934 4.340 -0.001 0.000 0.273 871 L C -0.464 176.674 176.870 0.448 0.000 1.080 871 L CA 0.172 55.309 54.840 0.495 0.000 0.803 871 L CB 0.857 43.161 42.059 0.408 0.000 1.174 871 L HN 0.408 nan 8.230 nan 0.000 0.443 872 F N 1.049 121.111 119.950 0.187 0.000 2.467 872 F HA 0.536 5.063 4.527 -0.001 0.000 0.336 872 F C -0.114 175.760 175.800 0.123 0.000 1.123 872 F CA -0.460 57.603 58.000 0.105 0.000 0.964 872 F CB 1.596 40.575 39.000 -0.034 0.000 1.136 872 F HN 0.348 nan 8.300 nan 0.000 0.447 873 C N 2.423 121.915 119.300 0.320 0.000 2.889 873 C HA 0.535 4.995 4.460 -0.001 0.000 0.307 873 C C -0.535 174.614 174.990 0.266 0.000 1.251 873 C CA -1.360 57.845 59.018 0.311 0.000 1.593 873 C CB 2.124 30.124 27.740 0.433 0.000 2.104 873 C HN 0.775 nan 8.230 nan 0.000 0.476 874 K N 2.208 122.752 120.400 0.241 0.000 2.449 874 K HA 0.300 4.619 4.320 -0.001 0.000 0.257 874 K C -0.223 176.526 176.600 0.248 0.000 0.989 874 K CA -0.287 56.121 56.287 0.202 0.000 0.916 874 K CB 0.652 33.233 32.500 0.134 0.000 1.136 874 K HN 0.782 nan 8.250 nan 0.000 0.439 875 K N 4.062 124.652 120.400 0.315 0.000 2.414 875 K HA 0.025 4.345 4.320 -0.001 0.000 0.272 875 K C -0.744 175.941 176.600 0.142 0.000 0.993 875 K CA 0.099 56.584 56.287 0.329 0.000 0.964 875 K CB 0.586 33.329 32.500 0.404 0.000 0.925 875 K HN 0.602 nan 8.250 nan 0.000 0.487 876 R N 3.460 123.995 120.500 0.059 0.000 2.246 876 R HA 0.036 4.375 4.340 -0.001 0.000 0.332 876 R C 0.377 176.677 176.300 -0.001 0.000 0.974 876 R CA -0.721 55.396 56.100 0.028 0.000 0.837 876 R CB 1.365 31.673 30.300 0.013 0.000 1.145 876 R HN 0.767 nan 8.270 nan 0.000 0.467 877 E N 3.143 123.352 120.200 0.015 0.000 2.037 877 E HA -0.229 4.120 4.350 -0.001 0.000 0.214 877 E C -0.167 176.426 176.600 -0.012 0.000 1.041 877 E CA 1.768 58.171 56.400 0.006 0.000 0.872 877 E CB 0.065 29.773 29.700 0.013 0.000 0.785 877 E HN 0.604 nan 8.360 nan 0.000 0.476 886 A N 1.192 123.980 122.820 -0.054 0.000 2.446 886 A HA 0.681 5.001 4.320 -0.001 0.000 0.282 886 A C -2.582 174.935 177.584 -0.111 0.000 1.102 886 A CA -1.497 50.500 52.037 -0.067 0.000 0.737 886 A CB 0.221 19.184 19.000 -0.062 0.000 1.212 886 A HN 0.493 nan 8.150 nan 0.000 0.434 887 P HA -0.106 nan 4.420 nan 0.000 0.257 887 P C -0.139 176.932 177.300 -0.382 0.000 1.092 887 P CA 1.238 64.213 63.100 -0.209 0.000 0.756 887 P CB 0.212 31.818 31.700 -0.157 0.000 0.669 888 S N 2.635 118.088 115.700 -0.411 0.000 2.549 888 S HA 0.664 5.134 4.470 -0.001 0.000 0.280 888 S C -1.537 172.804 174.600 -0.431 0.000 1.109 888 S CA -0.789 57.138 58.200 -0.455 0.000 0.905 888 S CB 0.710 63.800 63.200 -0.183 0.000 1.081 888 S HN 0.219 nan 8.310 nan 0.000 0.477 889 Y N 2.144 122.489 120.300 0.074 0.000 2.328 889 Y HA 0.449 4.998 4.550 -0.001 0.000 0.337 889 Y C 0.648 176.621 175.900 0.121 0.000 0.966 889 Y CA -0.947 57.222 58.100 0.114 0.000 1.136 889 Y CB 1.574 40.148 38.460 0.190 0.000 1.170 889 Y HN 0.620 nan 8.280 nan 0.000 0.470 890 S N 2.874 118.723 115.700 0.247 0.000 2.430 890 S HA 0.213 4.683 4.470 -0.001 0.000 0.289 890 S C -0.690 174.072 174.600 0.270 0.000 1.143 890 S CA -0.798 57.531 58.200 0.213 0.000 1.067 890 S CB 0.064 63.352 63.200 0.147 0.000 0.964 890 S HN 0.595 nan 8.310 nan 0.000 0.485 891 Y N 3.390 123.785 120.300 0.157 0.000 2.993 891 Y HA 0.019 4.569 4.550 -0.001 0.000 0.340 891 Y C 0.939 176.943 175.900 0.172 0.000 1.273 891 Y CA 0.640 58.845 58.100 0.175 0.000 1.545 891 Y CB 0.532 39.111 38.460 0.199 0.000 1.275 891 Y HN 0.719 nan 8.280 nan 0.000 0.617 892 K N 3.018 123.127 120.400 -0.486 0.000 2.354 892 K HA 0.127 4.446 4.320 -0.001 0.000 0.210 892 K C -0.623 175.529 176.600 -0.747 0.000 1.184 892 K CA 0.904 56.942 56.287 -0.414 0.000 0.880 892 K CB 0.278 32.732 32.500 -0.076 0.000 1.328 892 K HN 0.898 nan 8.250 nan 0.000 0.466 893 Q N -0.952 118.426 119.800 -0.704 0.000 2.633 893 Q HA 0.484 4.824 4.340 -0.001 0.000 0.289 893 Q C -1.275 174.736 176.000 0.018 0.000 0.940 893 Q CA -0.682 54.865 55.803 -0.427 0.000 0.785 893 Q CB 1.508 30.093 28.738 -0.256 0.000 1.467 893 Q HN -0.160 nan 8.270 nan 0.000 0.401 894 S N 0.428 116.241 115.700 0.189 0.000 2.704 894 S HA 0.732 5.202 4.470 -0.001 0.000 0.305 894 S C -0.867 173.782 174.600 0.082 0.000 1.107 894 S CA -0.841 57.533 58.200 0.290 0.000 0.993 894 S CB 0.803 64.225 63.200 0.369 0.000 1.110 894 S HN 0.476 nan 8.310 nan 0.000 0.534 895 L N 2.256 123.570 121.223 0.152 0.000 2.485 895 L HA 0.385 4.724 4.340 -0.001 0.000 0.260 895 L C -0.166 176.839 176.870 0.224 0.000 0.998 895 L CA -0.357 54.522 54.840 0.066 0.000 0.883 895 L CB 1.158 43.380 42.059 0.273 0.000 1.196 895 L HN 0.708 nan 8.230 nan 0.000 0.443 896 N N 2.330 121.106 118.700 0.128 0.000 2.315 896 N HA -0.091 4.648 4.740 -0.001 0.000 0.270 896 N C 1.063 176.746 175.510 0.288 0.000 1.329 896 N CA -0.349 52.810 53.050 0.183 0.000 0.860 896 N CB 0.624 39.188 38.487 0.127 0.000 1.095 896 N HN 0.545 nan 8.380 nan 0.000 0.487 897 M N 3.447 123.161 119.600 0.190 0.000 2.800 897 M HA -0.068 4.412 4.480 -0.001 0.000 0.235 897 M C 0.987 177.330 176.300 0.071 0.000 1.057 897 M CA 1.029 56.406 55.300 0.129 0.000 1.066 897 M CB -0.439 32.214 32.600 0.088 0.000 1.558 897 M HN 0.588 nan 8.290 nan 0.000 0.551 898 T N -0.901 113.720 114.554 0.113 0.000 2.837 898 T HA 0.169 4.519 4.350 -0.001 0.000 0.242 898 T C 1.374 176.088 174.700 0.024 0.000 1.044 898 T CA 0.860 62.997 62.100 0.062 0.000 1.202 898 T CB -0.449 68.468 68.868 0.081 0.000 0.905 898 T HN 0.399 nan 8.240 nan 0.000 0.413 899 A N 1.916 124.810 122.820 0.123 0.000 2.223 899 A HA 0.395 4.715 4.320 -0.001 0.000 0.222 899 A C 0.503 177.831 177.584 -0.427 0.000 1.317 899 A CA -0.092 51.986 52.037 0.068 0.000 0.985 899 A CB -1.034 18.170 19.000 0.339 0.000 0.858 899 A HN 0.321 nan 8.150 nan 0.000 0.496 900 V N -0.062 119.528 119.914 -0.539 0.000 2.509 900 V HA 0.609 4.729 4.120 -0.001 0.000 0.284 900 V C 0.883 176.524 176.094 -0.755 0.000 1.047 900 V CA 0.086 61.844 62.300 -0.904 0.000 0.952 900 V CB 1.248 32.791 31.823 -0.467 0.000 0.988 900 V HN 0.480 nan 8.190 nan 0.000 0.469 901 G N 3.882 112.007 108.800 -1.126 0.000 2.600 901 G HA2 0.795 4.754 3.960 -0.001 0.000 0.303 901 G HA3 0.795 4.754 3.960 -0.001 0.000 0.303 901 G C -1.427 172.626 174.900 -1.413 0.000 1.253 901 G CA -0.524 43.591 45.100 -1.643 0.000 0.974 901 G HN 0.413 nan 8.290 nan 0.000 0.483 902 I N -0.434 119.576 120.570 -0.934 0.000 2.913 902 I HA 0.461 4.631 4.170 -0.001 0.000 0.302 902 I C -0.742 175.496 176.117 0.201 0.000 1.246 902 I CA -0.566 60.572 61.300 -0.271 0.000 1.010 902 I CB 2.510 40.432 38.000 -0.131 0.000 1.259 902 I HN 0.394 nan 8.210 nan 0.000 0.434 903 T N 3.698 118.456 114.554 0.341 0.000 3.064 903 T HA 0.182 4.532 4.350 -0.001 0.000 0.367 903 T C 0.908 175.759 174.700 0.251 0.000 1.202 903 T CA -0.344 61.963 62.100 0.345 0.000 1.133 903 T CB 0.722 69.822 68.868 0.386 0.000 1.074 903 T HN 0.639 nan 8.240 nan 0.000 0.519 904 E N 2.840 123.138 120.200 0.164 0.000 2.333 904 E HA -0.109 4.240 4.350 -0.001 0.000 0.200 904 E C 0.285 176.969 176.600 0.139 0.000 1.010 904 E CA 0.898 57.369 56.400 0.118 0.000 0.841 904 E CB 0.212 29.947 29.700 0.059 0.000 0.757 904 E HN 0.573 nan 8.360 nan 0.000 0.508 905 N N -0.730 118.055 118.700 0.141 0.000 2.537 905 N HA 0.136 4.876 4.740 -0.001 0.000 0.281 905 N C -1.721 173.846 175.510 0.095 0.000 1.097 905 N CA -0.504 52.616 53.050 0.116 0.000 0.964 905 N CB 2.123 40.657 38.487 0.079 0.000 1.588 905 N HN -0.035 nan 8.380 nan 0.000 0.511 906 V N 1.144 121.110 119.914 0.086 0.000 2.427 906 V HA 0.583 4.702 4.120 -0.001 0.000 0.286 906 V C -0.288 175.817 176.094 0.018 0.000 1.034 906 V CA -0.629 61.697 62.300 0.044 0.000 0.893 906 V CB 1.320 33.161 31.823 0.029 0.000 0.982 906 V HN 0.402 nan 8.190 nan 0.000 0.452 907 K N 4.537 124.937 120.400 -0.000 0.000 2.363 907 K HA 0.518 4.838 4.320 -0.001 0.000 0.289 907 K C 0.964 177.547 176.600 -0.029 0.000 1.063 907 K CA 0.531 56.812 56.287 -0.010 0.000 0.967 907 K CB 0.326 32.817 32.500 -0.014 0.000 0.987 907 K HN 1.456 nan 8.250 nan 0.000 0.473 908 G N 1.676 110.462 108.800 -0.024 0.000 2.813 908 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.194 908 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.194 908 G C -0.563 174.319 174.900 -0.030 0.000 1.010 908 G CA -0.103 44.974 45.100 -0.039 0.000 0.771 908 G HN 0.572 nan 8.290 nan 0.000 0.485 909 D N -0.067 120.326 120.400 -0.012 0.000 2.886 909 D HA 0.452 5.092 4.640 -0.001 0.000 0.216 909 D C 1.266 177.588 176.300 0.037 0.000 1.256 909 D CA 0.456 54.461 54.000 0.007 0.000 0.844 909 D CB 1.192 41.990 40.800 -0.002 0.000 1.669 909 D HN 0.144 nan 8.370 nan 0.000 0.513 910 T N 0.116 114.696 114.554 0.044 0.000 3.160 910 T HA 0.122 4.471 4.350 -0.001 0.000 0.257 910 T C 0.998 175.751 174.700 0.088 0.000 1.147 910 T CA 0.507 62.642 62.100 0.059 0.000 1.064 910 T CB 0.108 69.004 68.868 0.046 0.000 0.949 910 T HN 0.318 nan 8.240 nan 0.000 0.526 911 K N 0.144 120.603 120.400 0.098 0.000 2.402 911 K HA 0.245 4.565 4.320 -0.001 0.000 0.204 911 K C 0.207 176.916 176.600 0.181 0.000 1.056 911 K CA -0.133 56.237 56.287 0.139 0.000 1.069 911 K CB 0.816 33.385 32.500 0.115 0.000 0.888 911 K HN 0.247 nan 8.250 nan 0.000 0.546 912 K N 1.382 121.867 120.400 0.142 0.000 2.130 912 K HA 0.354 4.673 4.320 -0.001 0.000 0.268 912 K C -0.670 176.043 176.600 0.188 0.000 0.983 912 K CA -0.614 55.736 56.287 0.106 0.000 0.893 912 K CB 0.952 33.482 32.500 0.049 0.000 1.066 912 K HN -0.118 nan 8.250 nan 0.000 0.450 913 F N -0.677 119.312 119.950 0.065 0.000 2.662 913 F HA 0.501 5.028 4.527 -0.000 0.000 0.312 913 F C -1.328 174.530 175.800 0.097 0.000 1.113 913 F CA -1.151 56.891 58.000 0.069 0.000 0.951 913 F CB 1.386 40.414 39.000 0.046 0.000 1.344 913 F HN 0.533 nan 8.300 nan 0.000 0.462 914 E N 1.747 122.135 120.200 0.313 0.000 2.314 914 E HA 0.636 4.986 4.350 -0.001 0.000 0.272 914 E C -1.849 174.982 176.600 0.385 0.000 0.884 914 E CA -0.917 55.621 56.400 0.230 0.000 0.753 914 E CB 2.903 32.759 29.700 0.259 0.000 1.213 914 E HN 0.744 nan 8.360 nan 0.000 0.432 915 I N 3.340 124.116 120.570 0.343 0.000 2.336 915 I HA 0.483 4.653 4.170 -0.001 0.000 0.292 915 I C -0.400 175.983 176.117 0.443 0.000 0.991 915 I CA -0.688 60.773 61.300 0.269 0.000 1.227 915 I CB 0.665 38.843 38.000 0.298 0.000 1.366 915 I HN 0.520 nan 8.210 nan 0.000 0.466 916 W N 4.773 126.169 121.300 0.159 0.000 3.083 916 W HA 0.552 5.211 4.660 -0.001 0.000 0.333 916 W C -2.333 174.142 176.519 -0.073 0.000 1.217 916 W CA -0.973 56.480 57.345 0.178 0.000 1.170 916 W CB 0.594 30.129 29.460 0.125 0.000 1.437 916 W HN 0.253 nan 8.180 nan 0.000 0.557 917 Y N 1.390 121.966 120.300 0.461 0.000 2.587 917 Y HA 0.236 4.785 4.550 -0.001 0.000 0.337 917 Y C 1.388 177.474 175.900 0.309 0.000 1.065 917 Y CA -0.158 58.119 58.100 0.295 0.000 1.126 917 Y CB 0.848 39.408 38.460 0.166 0.000 1.279 917 Y HN 0.578 nan 8.280 nan 0.000 0.489 918 N N 0.196 119.121 118.700 0.374 0.000 1.133 918 N HA -0.334 4.406 4.740 -0.001 0.000 0.111 918 N C 0.452 176.120 175.510 0.263 0.000 0.713 918 N CA 1.540 54.748 53.050 0.264 0.000 0.831 918 N CB -0.734 37.871 38.487 0.198 0.000 1.095 918 N HN 0.814 nan 8.380 nan 0.000 0.648 919 A N 1.105 124.016 122.820 0.151 0.000 2.305 919 A HA 0.161 4.480 4.320 -0.001 0.000 0.236 919 A C 0.651 178.248 177.584 0.021 0.000 1.392 919 A CA 1.006 53.087 52.037 0.073 0.000 1.205 919 A CB -0.727 18.291 19.000 0.031 0.000 0.881 919 A HN 0.553 nan 8.150 nan 0.000 0.558 920 R N -1.536 119.046 120.500 0.138 0.000 3.654 920 R HA -0.222 4.117 4.340 -0.001 0.000 0.302 920 R C 1.091 177.446 176.300 0.091 0.000 1.166 920 R CA 0.945 57.106 56.100 0.102 0.000 0.810 920 R CB -2.178 27.968 30.300 -0.258 0.000 1.323 920 R HN 0.947 nan 8.270 nan 0.000 0.478 921 E N 0.735 121.002 120.200 0.112 0.000 2.219 921 E HA -0.183 4.166 4.350 -0.001 0.000 0.198 921 E C 0.029 176.608 176.600 -0.035 0.000 0.998 921 E CA 1.290 57.711 56.400 0.035 0.000 0.818 921 E CB 0.094 29.814 29.700 0.033 0.000 0.741 921 E HN 0.524 nan 8.360 nan 0.000 0.477 922 E N 0.662 120.877 120.200 0.025 0.000 2.216 922 E HA 0.373 4.723 4.350 -0.001 0.000 0.260 922 E C -1.674 175.041 176.600 0.192 0.000 0.880 922 E CA -0.623 55.668 56.400 -0.180 0.000 0.765 922 E CB 2.482 32.022 29.700 -0.267 0.000 1.174 922 E HN -0.046 nan 8.360 nan 0.000 0.417 923 V N 3.789 123.856 119.914 0.255 0.000 2.513 923 V HA 0.402 4.522 4.120 -0.001 0.000 0.299 923 V C -1.119 174.914 176.094 -0.101 0.000 1.035 923 V CA -0.704 61.712 62.300 0.193 0.000 0.889 923 V CB 0.886 32.762 31.823 0.088 0.000 0.988 923 V HN 0.575 nan 8.190 nan 0.000 0.440 924 Y N 4.245 124.713 120.300 0.280 0.000 2.361 924 Y HA 0.658 5.208 4.550 -0.001 0.000 0.337 924 Y C -0.355 175.612 175.900 0.112 0.000 0.965 924 Y CA -0.862 57.351 58.100 0.190 0.000 1.091 924 Y CB 1.793 40.408 38.460 0.258 0.000 1.182 924 Y HN 0.442 nan 8.280 nan 0.000 0.450 925 I N 5.215 125.908 120.570 0.204 0.000 2.312 925 I HA 0.321 4.490 4.170 -0.001 0.000 0.290 925 I C -0.777 175.403 176.117 0.104 0.000 1.008 925 I CA -0.459 60.932 61.300 0.151 0.000 1.226 925 I CB 0.393 38.525 38.000 0.220 0.000 1.371 925 I HN 0.332 nan 8.210 nan 0.000 0.468 926 I N 5.479 125.899 120.570 -0.250 0.000 2.377 926 I HA 0.371 4.541 4.170 -0.001 0.000 0.293 926 I C 0.084 176.028 176.117 -0.289 0.000 0.987 926 I CA -0.412 60.609 61.300 -0.464 0.000 1.185 926 I CB 1.401 38.682 38.000 -1.198 0.000 1.341 926 I HN 0.538 nan 8.210 nan 0.000 0.455 927 Q N 5.236 125.046 119.800 0.017 0.000 2.347 927 Q HA 0.758 5.097 4.340 -0.001 0.000 0.262 927 Q C -0.790 175.338 176.000 0.214 0.000 0.980 927 Q CA -0.757 55.150 55.803 0.173 0.000 0.867 927 Q CB 1.479 30.435 28.738 0.362 0.000 1.242 927 Q HN 0.836 nan 8.270 nan 0.000 0.453 928 A N 5.089 128.060 122.820 0.252 0.000 2.287 928 A HA 0.419 4.739 4.320 -0.001 0.000 0.273 928 A C -1.769 175.863 177.584 0.080 0.000 1.091 928 A CA -1.184 51.017 52.037 0.274 0.000 0.817 928 A CB 0.080 19.276 19.000 0.326 0.000 1.069 928 A HN 0.769 nan 8.150 nan 0.000 0.492 929 P HA 0.008 nan 4.420 nan 0.000 0.233 929 P C 0.337 177.638 177.300 0.002 0.000 1.167 929 P CA 1.628 64.698 63.100 -0.050 0.000 0.770 929 P CB -0.011 31.613 31.700 -0.127 0.000 0.837 930 T N -5.767 108.807 114.554 0.033 0.000 2.942 930 T HA 0.365 4.714 4.350 -0.001 0.000 0.327 930 T C -2.830 171.914 174.700 0.074 0.000 1.360 930 T CA -1.664 60.463 62.100 0.044 0.000 1.055 930 T CB 1.811 70.696 68.868 0.028 0.000 1.261 930 T HN -0.404 nan 8.240 nan 0.000 0.485 931 P HA -0.079 nan 4.420 nan 0.000 0.217 931 P C 1.111 178.457 177.300 0.076 0.000 1.148 931 P CA 1.237 64.383 63.100 0.077 0.000 0.828 931 P CB 0.143 31.876 31.700 0.055 0.000 0.783 932 E N -0.742 119.494 120.200 0.061 0.000 2.038 932 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 932 E C 1.841 178.494 176.600 0.088 0.000 1.000 932 E CA 1.230 57.663 56.400 0.055 0.000 0.803 932 E CB -1.097 28.625 29.700 0.037 0.000 0.750 932 E HN 0.180 nan 8.360 nan 0.000 0.448 933 I N 1.161 121.799 120.570 0.114 0.000 2.208 933 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 933 I C 2.245 178.527 176.117 0.275 0.000 1.097 933 I CA 1.382 62.804 61.300 0.203 0.000 1.363 933 I CB -0.462 37.633 38.000 0.159 0.000 1.051 933 I HN 0.051 nan 8.210 nan 0.000 0.413 934 K N 1.059 121.589 120.400 0.217 0.000 2.032 934 K HA -0.242 4.078 4.320 -0.001 0.000 0.209 934 K C 2.205 178.847 176.600 0.070 0.000 1.048 934 K CA 1.763 58.181 56.287 0.217 0.000 0.927 934 K CB -0.264 32.387 32.500 0.252 0.000 0.712 934 K HN 0.285 nan 8.250 nan 0.000 0.441 935 A N 1.360 124.221 122.820 0.068 0.000 1.849 935 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 935 A C 2.438 180.014 177.584 -0.014 0.000 1.202 935 A CA 2.594 54.639 52.037 0.015 0.000 0.629 935 A CB -1.313 17.700 19.000 0.022 0.000 0.834 935 A HN 0.561 nan 8.150 nan 0.000 0.447 936 A N -1.605 121.231 122.820 0.026 0.000 1.869 936 A HA -0.248 4.071 4.320 -0.001 0.000 0.218 936 A C 1.977 179.512 177.584 -0.081 0.000 1.203 936 A CA 1.922 53.948 52.037 -0.019 0.000 0.638 936 A CB -1.180 17.828 19.000 0.015 0.000 0.831 936 A HN 0.756 nan 8.150 nan 0.000 0.450 937 W N -0.241 120.936 121.300 -0.206 0.000 2.333 937 W HA -0.162 4.497 4.660 -0.000 0.000 0.316 937 W C 2.471 178.697 176.519 -0.490 0.000 1.215 937 W CA 1.930 59.074 57.345 -0.336 0.000 1.278 937 W CB -0.994 28.216 29.460 -0.416 0.000 1.154 937 W HN 0.151 nan 8.180 nan 0.000 0.486 938 V N 0.734 120.415 119.914 -0.389 0.000 2.332 938 V HA -0.384 3.735 4.120 -0.001 0.000 0.248 938 V C 2.333 178.302 176.094 -0.207 0.000 1.055 938 V CA 2.256 64.324 62.300 -0.386 0.000 1.038 938 V CB -1.201 30.456 31.823 -0.278 0.000 0.651 938 V HN 0.364 nan 8.190 nan 0.000 0.450 939 N N 0.384 118.989 118.700 -0.158 0.000 2.058 939 N HA -0.242 4.498 4.740 -0.001 0.000 0.191 939 N C 1.973 177.395 175.510 -0.147 0.000 1.037 939 N CA 2.002 54.977 53.050 -0.124 0.000 0.848 939 N CB -0.071 38.357 38.487 -0.098 0.000 1.021 939 N HN 0.483 nan 8.380 nan 0.000 0.422 940 E N 0.750 120.832 120.200 -0.197 0.000 2.209 940 E HA -0.029 4.321 4.350 -0.001 0.000 0.196 940 E C 2.023 178.503 176.600 -0.200 0.000 0.993 940 E CA 0.707 56.971 56.400 -0.227 0.000 0.819 940 E CB -0.223 29.265 29.700 -0.355 0.000 0.745 940 E HN 0.520 nan 8.360 nan 0.000 0.477 941 I N -0.118 120.337 120.570 -0.191 0.000 2.333 941 I HA -0.202 3.968 4.170 -0.001 0.000 0.246 941 I C 2.270 178.316 176.117 -0.119 0.000 1.106 941 I CA 0.491 61.705 61.300 -0.144 0.000 1.411 941 I CB -0.184 37.740 38.000 -0.127 0.000 1.082 941 I HN 0.034 nan 8.210 nan 0.000 0.420 942 R N 1.514 121.945 120.500 -0.115 0.000 2.080 942 R HA -0.181 4.158 4.340 -0.001 0.000 0.236 942 R C 2.165 178.416 176.300 -0.082 0.000 1.137 942 R CA 1.473 57.519 56.100 -0.091 0.000 0.943 942 R CB -0.790 29.464 30.300 -0.077 0.000 0.846 942 R HN 0.412 nan 8.270 nan 0.000 0.431 943 K N 0.259 120.607 120.400 -0.086 0.000 2.020 943 K HA -0.136 4.183 4.320 -0.001 0.000 0.212 943 K C 2.176 178.734 176.600 -0.069 0.000 1.050 943 K CA 1.825 58.067 56.287 -0.075 0.000 0.929 943 K CB -0.446 32.003 32.500 -0.086 0.000 0.714 943 K HN -0.031 nan 8.250 nan 0.000 0.443 944 V N 2.038 121.905 119.914 -0.079 0.000 2.392 944 V HA -0.248 3.872 4.120 -0.001 0.000 0.249 944 V C 2.280 178.342 176.094 -0.054 0.000 1.059 944 V CA 1.610 63.873 62.300 -0.061 0.000 1.051 944 V CB -0.509 31.277 31.823 -0.061 0.000 0.658 944 V HN 0.293 nan 8.190 nan 0.000 0.455 945 L N -0.447 120.735 121.223 -0.068 0.000 2.005 945 L HA -0.157 4.182 4.340 -0.001 0.000 0.207 945 L C 2.674 179.511 176.870 -0.055 0.000 1.072 945 L CA 2.164 56.961 54.840 -0.072 0.000 0.744 945 L CB -1.166 40.834 42.059 -0.098 0.000 0.895 945 L HN 0.329 nan 8.230 nan 0.000 0.433 946 T N -0.939 113.584 114.554 -0.052 0.000 2.759 946 T HA -0.199 4.151 4.350 -0.001 0.000 0.269 946 T C 2.023 176.704 174.700 -0.032 0.000 1.042 946 T CA 1.661 63.738 62.100 -0.039 0.000 1.140 946 T CB -0.233 68.613 68.868 -0.036 0.000 0.864 946 T HN 0.339 nan 8.240 nan 0.000 0.455 947 S N 0.936 116.615 115.700 -0.035 0.000 2.493 947 S HA -0.151 4.318 4.470 -0.001 0.000 0.243 947 S C 1.867 176.452 174.600 -0.025 0.000 0.991 947 S CA 0.983 59.165 58.200 -0.029 0.000 0.957 947 S CB -0.417 62.765 63.200 -0.031 0.000 0.756 947 S HN 0.566 nan 8.310 nan 0.000 0.521 948 Q N -0.422 119.362 119.800 -0.027 0.000 2.424 948 Q HA 0.223 4.563 4.340 -0.001 0.000 0.204 948 Q C 1.598 177.587 176.000 -0.019 0.000 0.933 948 Q CA 0.589 56.378 55.803 -0.022 0.000 0.929 948 Q CB 0.128 28.850 28.738 -0.026 0.000 1.037 948 Q HN 0.581 nan 8.270 nan 0.000 0.511 949 L N -1.028 120.184 121.223 -0.018 0.000 2.547 949 L HA 0.063 4.402 4.340 -0.001 0.000 0.218 949 L C 1.335 178.199 176.870 -0.010 0.000 1.048 949 L CA 0.050 54.883 54.840 -0.013 0.000 0.859 949 L CB 0.044 42.096 42.059 -0.011 0.000 1.128 949 L HN -0.026 nan 8.230 nan 0.000 0.483 950 Q N 0.853 120.645 119.800 -0.012 0.000 2.591 950 Q HA 0.029 4.368 4.340 -0.001 0.000 0.219 950 Q C 1.188 177.182 176.000 -0.010 0.000 0.981 950 Q CA 0.954 56.751 55.803 -0.009 0.000 0.945 950 Q CB -0.201 28.530 28.738 -0.011 0.000 0.985 950 Q HN 0.518 nan 8.270 nan 0.000 0.542 951 A N -1.594 121.216 122.820 -0.015 0.000 1.845 951 A HA 0.047 4.367 4.320 -0.001 0.000 0.188 951 A C 1.694 179.260 177.584 -0.029 0.000 2.173 951 A CA 0.193 52.216 52.037 -0.024 0.000 1.255 951 A CB -0.596 18.387 19.000 -0.028 0.000 0.999 951 A HN 0.365 nan 8.150 nan 0.000 0.634 952 C N 1.056 120.339 119.300 -0.028 0.000 2.399 952 C HA -0.056 4.404 4.460 -0.001 0.000 0.296 952 C C 2.409 177.391 174.990 -0.013 0.000 1.415 952 C CA 1.040 60.041 59.018 -0.028 0.000 1.798 952 C CB -1.710 26.019 27.740 -0.018 0.000 1.802 952 C HN 0.468 nan 8.230 nan 0.000 0.549 953 R N 0.372 120.870 120.500 -0.005 0.000 2.323 953 R HA -0.004 4.335 4.340 -0.001 0.000 0.198 953 R C 1.294 177.606 176.300 0.019 0.000 0.988 953 R CA 0.682 56.787 56.100 0.008 0.000 1.041 953 R CB -0.036 30.268 30.300 0.008 0.000 0.926 953 R HN 0.702 nan 8.270 nan 0.000 0.476 954 E N -1.436 118.772 120.200 0.012 0.000 2.603 954 E HA 0.140 4.489 4.350 -0.001 0.000 0.218 954 E C 0.957 177.553 176.600 -0.007 0.000 0.878 954 E CA 0.137 56.561 56.400 0.041 0.000 1.348 954 E CB 0.751 30.476 29.700 0.041 0.000 1.318 954 E HN 0.163 nan 8.360 nan 0.000 0.673 955 A N 1.387 124.156 122.820 -0.085 0.000 2.169 955 A HA -0.013 4.306 4.320 -0.001 0.000 0.212 955 A C 2.060 179.561 177.584 -0.138 0.000 1.153 955 A CA 1.155 53.065 52.037 -0.212 0.000 0.756 955 A CB -0.125 18.790 19.000 -0.143 0.000 0.813 955 A HN 0.191 nan 8.150 nan 0.000 0.471 956 S N -1.943 113.742 115.700 -0.024 0.000 2.540 956 S HA 0.082 4.551 4.470 -0.001 0.000 0.222 956 S C 1.446 176.094 174.600 0.080 0.000 1.008 956 S CA 0.439 58.653 58.200 0.023 0.000 0.939 956 S CB 0.002 63.211 63.200 0.016 0.000 0.865 956 S HN 0.357 nan 8.310 nan 0.000 0.499 957 Q N 1.277 121.152 119.800 0.125 0.000 2.488 957 Q HA 0.049 4.388 4.340 -0.001 0.000 0.211 957 Q C 0.272 176.392 176.000 0.201 0.000 0.967 957 Q CA 1.072 56.964 55.803 0.147 0.000 0.926 957 Q CB -0.513 28.312 28.738 0.145 0.000 0.992 957 Q HN 0.666 nan 8.270 nan 0.000 0.506 958 H N -0.418 118.653 119.070 0.003 0.000 2.749 958 H HA 0.217 4.772 4.556 -0.001 0.000 0.306 958 H C 0.203 175.530 175.328 -0.002 0.000 1.091 958 H CA 0.243 56.288 56.048 -0.005 0.000 1.180 958 H CB 0.333 30.087 29.762 -0.013 0.000 1.349 958 H HN 0.086 nan 8.280 nan 0.000 0.570 959 R N -1.452 119.110 120.500 0.102 0.000 2.539 959 R HA 0.376 4.715 4.340 -0.001 0.000 0.342 959 R C 1.248 177.578 176.300 0.051 0.000 0.941 959 R CA 0.635 56.774 56.100 0.065 0.000 1.146 959 R CB 0.397 30.731 30.300 0.057 0.000 1.541 959 R HN 0.230 nan 8.270 nan 0.000 0.525 960 A N 0.302 123.151 122.820 0.048 0.000 2.035 960 A HA 0.283 4.603 4.320 -0.001 0.000 0.208 960 A C 1.491 179.096 177.584 0.035 0.000 1.206 960 A CA 0.320 52.380 52.037 0.038 0.000 0.773 960 A CB 0.282 19.303 19.000 0.035 0.000 0.878 960 A HN 0.132 nan 8.150 nan 0.000 0.469 961 L N -1.384 119.849 121.223 0.017 0.000 2.959 961 L HA 0.354 4.693 4.340 -0.001 0.000 0.259 961 L C 1.247 178.135 176.870 0.030 0.000 1.185 961 L CA 0.330 55.185 54.840 0.025 0.000 0.998 961 L CB 0.670 42.705 42.059 -0.040 0.000 1.337 961 L HN 0.411 nan 8.230 nan 0.000 0.555 962 E N -1.285 118.923 120.200 0.014 0.000 2.444 962 E HA 0.023 4.372 4.350 -0.001 0.000 0.209 962 E C 1.557 178.177 176.600 0.033 0.000 0.806 962 E CA 0.260 56.629 56.400 -0.052 0.000 1.240 962 E CB 0.461 30.122 29.700 -0.063 0.000 1.238 962 E HN 0.301 nan 8.360 nan 0.000 0.591 963 Q N -0.441 119.396 119.800 0.061 0.000 2.398 963 Q HA 0.086 4.426 4.340 -0.001 0.000 0.204 963 Q C 1.713 177.762 176.000 0.082 0.000 0.932 963 Q CA 0.760 56.601 55.803 0.063 0.000 0.916 963 Q CB 0.411 29.177 28.738 0.047 0.000 1.024 963 Q HN 0.106 nan 8.270 nan 0.000 0.504 964 S N -0.231 115.531 115.700 0.103 0.000 2.423 964 S HA -0.165 4.305 4.470 -0.001 0.000 0.231 964 S C 1.415 176.061 174.600 0.076 0.000 1.014 964 S CA 1.021 59.267 58.200 0.076 0.000 0.965 964 S CB 0.018 63.257 63.200 0.065 0.000 0.785 964 S HN 0.439 nan 8.310 nan 0.000 0.495 965 H N 1.378 120.445 119.070 -0.005 0.000 2.299 965 H HA 0.242 4.797 4.556 -0.001 0.000 0.302 965 H C 1.800 177.128 175.328 -0.001 0.000 1.078 965 H CA 1.219 57.264 56.048 -0.005 0.000 1.323 965 H CB -0.796 28.962 29.762 -0.006 0.000 1.381 965 H HN 0.517 nan 8.280 nan 0.000 0.498 966 S N 0.000 115.782 115.700 0.137 0.000 2.498 966 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 966 S CA 0.000 58.244 58.200 0.073 0.000 1.107 966 S CB 0.000 63.234 63.200 0.056 0.000 0.593 966 S HN 0.000 nan 8.310 nan 0.000 0.517