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_A 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 KXXXXXXXXX ARFKPMQRHL FLHEKAVLFC DATA SEQUENCE KKREXXXXXX XXXPSYSYKQ SLNMTAVGIT ENVKGDTKKF EIWYNAREEV DATA SEQUENCE YIIQAPTPEI KAAWVNEIRK VLTSQLQACR EASQH 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 0.000 176.568 176.600 -0.053 0.000 1.382 624 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 624 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 625 E N 1.539 121.709 120.200 -0.051 0.000 2.040 625 E HA -0.035 4.342 4.350 0.044 0.000 0.205 625 E C 0.933 177.497 176.600 -0.060 0.000 0.936 625 E CA 0.756 57.120 56.400 -0.060 0.000 0.900 625 E CB -0.352 29.313 29.700 -0.060 0.000 0.889 625 E HN 0.662 nan 8.360 nan 0.000 0.503 626 E N 1.491 121.664 120.200 -0.046 0.000 2.113 626 E HA -0.256 4.121 4.350 0.044 0.000 0.210 626 E C 1.803 178.379 176.600 -0.040 0.000 1.040 626 E CA 2.159 58.538 56.400 -0.035 0.000 0.847 626 E CB -0.237 29.452 29.700 -0.019 0.000 0.755 626 E HN 0.303 nan 8.360 nan 0.000 0.459 627 E N -0.611 119.564 120.200 -0.042 0.000 2.118 627 E HA -0.156 4.221 4.350 0.044 0.000 0.195 627 E C 2.236 178.793 176.600 -0.071 0.000 0.992 627 E CA 1.318 57.691 56.400 -0.045 0.000 0.804 627 E CB -0.134 29.542 29.700 -0.039 0.000 0.741 627 E HN 0.169 nan 8.360 nan 0.000 0.458 628 S N 0.901 116.548 115.700 -0.088 0.000 2.357 628 S HA -0.041 4.456 4.470 0.044 0.000 0.221 628 S C 2.056 176.549 174.600 -0.179 0.000 1.031 628 S CA 0.516 58.638 58.200 -0.131 0.000 0.982 628 S CB -0.131 62.995 63.200 -0.125 0.000 0.853 628 S HN 0.152 nan 8.310 nan 0.000 0.458 629 L N 1.415 122.549 121.223 -0.148 0.000 1.970 629 L HA -0.179 4.188 4.340 0.044 0.000 0.212 629 L C 2.890 179.690 176.870 -0.116 0.000 1.071 629 L CA 1.396 56.140 54.840 -0.160 0.000 0.751 629 L CB -0.884 41.139 42.059 -0.060 0.000 0.889 629 L HN 0.336 nan 8.230 nan 0.000 0.432 630 A N -0.020 122.765 122.820 -0.058 0.000 1.927 630 A HA -0.304 4.043 4.320 0.044 0.000 0.220 630 A C 2.266 179.822 177.584 -0.047 0.000 1.185 630 A CA 2.210 54.232 52.037 -0.025 0.000 0.639 630 A CB -0.904 18.087 19.000 -0.015 0.000 0.820 630 A HN 0.495 nan 8.150 nan 0.000 0.451 631 I N -0.820 119.687 120.570 -0.106 0.000 2.394 631 I HA -0.191 4.006 4.170 0.044 0.000 0.251 631 I C 2.137 178.093 176.117 -0.269 0.000 1.136 631 I CA 1.005 62.215 61.300 -0.150 0.000 1.425 631 I CB -0.040 37.847 38.000 -0.189 0.000 1.079 631 I HN 0.357 nan 8.210 nan 0.000 0.425 632 L N 0.025 121.061 121.223 -0.311 0.000 2.072 632 L HA -0.146 4.221 4.340 0.044 0.000 0.205 632 L C 2.699 179.588 176.870 0.031 0.000 1.079 632 L CA 1.015 55.647 54.840 -0.345 0.000 0.752 632 L CB -0.602 40.978 42.059 -0.799 0.000 0.906 632 L HN 0.129 nan 8.230 nan 0.000 0.436 633 R N -0.206 120.353 120.500 0.099 0.000 2.091 633 R HA -0.200 4.167 4.340 0.044 0.000 0.238 633 R C 2.420 178.814 176.300 0.156 0.000 1.136 633 R CA 1.281 57.499 56.100 0.197 0.000 0.959 633 R CB -0.285 30.099 30.300 0.139 0.000 0.856 633 R HN 0.109 nan 8.270 nan 0.000 0.437 634 R N 0.252 120.826 120.500 0.123 0.000 2.120 634 R HA -0.126 4.240 4.340 0.044 0.000 0.234 634 R C 1.752 178.186 176.300 0.222 0.000 1.123 634 R CA 1.657 57.844 56.100 0.145 0.000 0.975 634 R CB -0.603 29.775 30.300 0.130 0.000 0.866 634 R HN 0.308 nan 8.270 nan 0.000 0.446 635 H N -0.848 118.253 119.070 0.053 0.000 2.353 635 H HA -0.026 4.556 4.556 0.045 0.000 0.300 635 H C 1.898 177.271 175.328 0.076 0.000 1.090 635 H CA 1.809 57.890 56.048 0.055 0.000 1.327 635 H CB -0.299 29.491 29.762 0.046 0.000 1.383 635 H HN -0.001 nan 8.280 nan 0.000 0.508 636 V N 0.394 120.449 119.914 0.236 0.000 2.295 636 V HA -0.274 3.873 4.120 0.044 0.000 0.246 636 V C 2.503 178.669 176.094 0.120 0.000 1.049 636 V CA 1.835 64.232 62.300 0.162 0.000 1.024 636 V CB -0.600 31.315 31.823 0.154 0.000 0.648 636 V HN 0.331 nan 8.190 nan 0.000 0.447 637 M N 1.225 120.896 119.600 0.118 0.000 2.144 637 M HA -0.185 4.322 4.480 0.044 0.000 0.260 637 M C 1.822 178.168 176.300 0.076 0.000 1.067 637 M CA 1.720 57.076 55.300 0.093 0.000 1.095 637 M CB -1.042 31.607 32.600 0.081 0.000 1.365 637 M HN 0.359 nan 8.290 nan 0.000 0.406 638 N N 0.003 118.742 118.700 0.065 0.000 2.106 638 N HA -0.171 4.596 4.740 0.044 0.000 0.188 638 N C 1.767 177.300 175.510 0.038 0.000 1.029 638 N CA 1.599 54.669 53.050 0.033 0.000 0.848 638 N CB -0.426 38.054 38.487 -0.013 0.000 1.007 638 N HN 0.595 nan 8.380 nan 0.000 0.423 639 E N 0.484 120.713 120.200 0.047 0.000 2.051 639 E HA -0.152 4.224 4.350 0.044 0.000 0.192 639 E C 1.958 178.603 176.600 0.075 0.000 0.991 639 E CA 0.563 56.993 56.400 0.049 0.000 0.799 639 E CB -0.057 29.673 29.700 0.050 0.000 0.748 639 E HN 0.065 nan 8.360 nan 0.000 0.449 640 L N 0.830 122.116 121.223 0.106 0.000 2.013 640 L HA -0.221 4.146 4.340 0.044 0.000 0.212 640 L C 2.143 179.105 176.870 0.153 0.000 1.073 640 L CA 1.605 56.544 54.840 0.164 0.000 0.753 640 L CB -0.576 41.602 42.059 0.198 0.000 0.890 640 L HN 0.171 nan 8.230 nan 0.000 0.432 641 L N -0.538 120.748 121.223 0.105 0.000 2.109 641 L HA -0.140 4.227 4.340 0.044 0.000 0.207 641 L C 2.266 179.183 176.870 0.079 0.000 1.086 641 L CA 1.473 56.363 54.840 0.084 0.000 0.760 641 L CB -1.130 40.960 42.059 0.051 0.000 0.910 641 L HN 0.331 nan 8.230 nan 0.000 0.437 642 D N -1.110 119.328 120.400 0.064 0.000 2.084 642 D HA -0.146 4.521 4.640 0.044 0.000 0.196 642 D C 2.132 178.472 176.300 0.068 0.000 0.985 642 D CA 2.017 56.049 54.000 0.053 0.000 0.826 642 D CB -0.122 40.697 40.800 0.031 0.000 0.978 642 D HN 0.402 nan 8.370 nan 0.000 0.456 643 T N -0.574 114.020 114.554 0.067 0.000 2.746 643 T HA -0.191 4.185 4.350 0.044 0.000 0.267 643 T C 1.850 176.618 174.700 0.113 0.000 1.039 643 T CA 1.518 63.655 62.100 0.063 0.000 1.142 643 T CB -0.261 68.621 68.868 0.024 0.000 0.866 643 T HN -0.055 nan 8.240 nan 0.000 0.444 644 E N 1.805 122.095 120.200 0.150 0.000 2.033 644 E HA -0.180 4.196 4.350 0.044 0.000 0.199 644 E C 2.487 179.226 176.600 0.233 0.000 1.011 644 E CA 1.604 58.145 56.400 0.234 0.000 0.815 644 E CB -0.333 29.516 29.700 0.249 0.000 0.755 644 E HN 0.573 nan 8.360 nan 0.000 0.451 645 R N -0.162 120.434 120.500 0.160 0.000 2.103 645 R HA -0.171 4.195 4.340 0.044 0.000 0.242 645 R C 2.421 178.804 176.300 0.139 0.000 1.142 645 R CA 1.372 57.552 56.100 0.133 0.000 0.960 645 R CB -0.602 29.753 30.300 0.092 0.000 0.858 645 R HN 0.285 nan 8.270 nan 0.000 0.439 646 A N 0.637 123.535 122.820 0.130 0.000 1.902 646 A HA -0.229 4.118 4.320 0.044 0.000 0.217 646 A C 2.006 179.686 177.584 0.161 0.000 1.181 646 A CA 1.292 53.400 52.037 0.118 0.000 0.623 646 A CB -0.784 18.269 19.000 0.088 0.000 0.818 646 A HN 0.442 nan 8.150 nan 0.000 0.443 647 Y N 1.075 121.398 120.300 0.039 0.000 2.114 647 Y HA -0.241 4.336 4.550 0.046 0.000 0.282 647 Y C 2.368 178.315 175.900 0.077 0.000 1.165 647 Y CA 1.921 60.034 58.100 0.022 0.000 1.148 647 Y CB -0.660 37.784 38.460 -0.026 0.000 0.972 647 Y HN 0.074 nan 8.280 nan 0.000 0.504 648 V N 0.736 120.711 119.914 0.102 0.000 2.255 648 V HA -0.334 3.813 4.120 0.044 0.000 0.247 648 V C 2.250 178.423 176.094 0.131 0.000 1.051 648 V CA 2.361 64.731 62.300 0.116 0.000 1.018 648 V CB -0.842 31.098 31.823 0.196 0.000 0.641 648 V HN 0.415 nan 8.190 nan 0.000 0.445 649 E N 0.016 120.286 120.200 0.118 0.000 2.070 649 E HA -0.274 4.102 4.350 0.044 0.000 0.197 649 E C 2.239 178.871 176.600 0.054 0.000 1.004 649 E CA 1.754 58.207 56.400 0.089 0.000 0.805 649 E CB -0.219 29.537 29.700 0.092 0.000 0.744 649 E HN 0.713 nan 8.360 nan 0.000 0.451 650 E N 0.815 121.058 120.200 0.073 0.000 2.023 650 E HA -0.192 4.185 4.350 0.044 0.000 0.196 650 E C 2.332 178.972 176.600 0.066 0.000 1.003 650 E CA 0.969 57.455 56.400 0.143 0.000 0.809 650 E CB -0.204 29.591 29.700 0.157 0.000 0.755 650 E HN 0.228 nan 8.360 nan 0.000 0.449 651 L N 0.639 121.805 121.223 -0.095 0.000 2.012 651 L HA -0.224 4.143 4.340 0.044 0.000 0.210 651 L C 2.689 179.371 176.870 -0.314 0.000 1.073 651 L CA 0.637 55.363 54.840 -0.190 0.000 0.748 651 L CB -0.539 41.342 42.059 -0.296 0.000 0.891 651 L HN 0.202 nan 8.230 nan 0.000 0.431 652 L N 0.922 121.873 121.223 -0.454 0.000 2.012 652 L HA -0.244 4.122 4.340 0.044 0.000 0.210 652 L C 2.904 179.611 176.870 -0.272 0.000 1.073 652 L CA 2.235 56.714 54.840 -0.603 0.000 0.748 652 L CB -0.778 41.028 42.059 -0.422 0.000 0.891 652 L HN 0.577 nan 8.230 nan 0.000 0.431 653 C N -2.930 116.305 119.300 -0.108 0.000 2.419 653 C HA -0.036 4.451 4.460 0.044 0.000 0.283 653 C C 2.403 177.382 174.990 -0.018 0.000 1.373 653 C CA 0.464 59.461 59.018 -0.034 0.000 1.781 653 C CB -1.682 26.108 27.740 0.083 0.000 1.886 653 C HN 0.399 nan 8.230 nan 0.000 0.520 654 V N 1.217 121.120 119.914 -0.018 0.000 2.488 654 V HA -0.071 4.076 4.120 0.044 0.000 0.246 654 V C 2.718 178.858 176.094 0.076 0.000 1.046 654 V CA 1.881 64.252 62.300 0.118 0.000 1.053 654 V CB -0.465 31.398 31.823 0.067 0.000 0.679 654 V HN 0.596 nan 8.190 nan 0.000 0.458 655 L N -0.518 120.621 121.223 -0.140 0.000 2.141 655 L HA -0.120 4.247 4.340 0.044 0.000 0.209 655 L C 2.435 179.180 176.870 -0.208 0.000 1.094 655 L CA 1.493 56.162 54.840 -0.285 0.000 0.763 655 L CB -0.464 41.376 42.059 -0.366 0.000 0.908 655 L HN 0.387 nan 8.230 nan 0.000 0.437 656 E N -0.045 120.061 120.200 -0.157 0.000 2.075 656 E HA -0.053 4.324 4.350 0.044 0.000 0.190 656 E C 2.249 178.780 176.600 -0.114 0.000 0.969 656 E CA 0.800 57.127 56.400 -0.122 0.000 0.815 656 E CB -0.160 29.474 29.700 -0.110 0.000 0.776 656 E HN 0.464 nan 8.360 nan 0.000 0.457 657 G N -0.475 108.259 108.800 -0.110 0.000 2.448 657 G HA2 -0.177 3.809 3.960 0.044 0.000 0.218 657 G HA3 -0.177 3.809 3.960 0.044 0.000 0.218 657 G C 0.802 175.505 174.900 -0.328 0.000 1.135 657 G CA 0.766 45.726 45.100 -0.233 0.000 0.784 657 G HN 0.175 nan 8.290 nan 0.000 0.543 658 Y N -0.743 119.540 120.300 -0.029 0.000 2.886 658 Y HA 0.440 5.014 4.550 0.039 0.000 0.244 658 Y C 2.845 178.818 175.900 0.123 0.000 1.017 658 Y CA 0.100 58.284 58.100 0.140 0.000 1.389 658 Y CB -0.440 38.282 38.460 0.437 0.000 1.477 658 Y HN 0.123 nan 8.280 nan 0.000 0.466 659 A N 0.914 123.714 122.820 -0.033 0.000 1.859 659 A HA -0.239 4.107 4.320 0.044 0.000 0.217 659 A C 2.316 179.814 177.584 -0.142 0.000 1.198 659 A CA 2.756 54.546 52.037 -0.412 0.000 0.629 659 A CB -1.448 16.945 19.000 -1.012 0.000 0.830 659 A HN 0.460 nan 8.150 nan 0.000 0.446 660 A N -0.812 121.929 122.820 -0.131 0.000 1.940 660 A HA -0.188 4.159 4.320 0.044 0.000 0.219 660 A C 1.862 179.438 177.584 -0.013 0.000 1.176 660 A CA 1.869 53.862 52.037 -0.073 0.000 0.631 660 A CB -0.487 18.468 19.000 -0.076 0.000 0.814 660 A HN 0.502 nan 8.150 nan 0.000 0.446 661 E N -0.304 119.916 120.200 0.035 0.000 2.268 661 E HA -0.124 4.253 4.350 0.044 0.000 0.195 661 E C 1.858 178.605 176.600 0.246 0.000 0.995 661 E CA 0.925 57.394 56.400 0.116 0.000 0.836 661 E CB -0.405 29.325 29.700 0.051 0.000 0.763 661 E HN 0.757 nan 8.360 nan 0.000 0.491 662 M N 0.350 120.050 119.600 0.166 0.000 2.460 662 M HA -0.092 4.415 4.480 0.044 0.000 0.263 662 M C 0.540 176.788 176.300 -0.086 0.000 1.071 662 M CA 0.908 56.142 55.300 -0.109 0.000 1.096 662 M CB 0.138 32.657 32.600 -0.135 0.000 1.408 662 M HN -0.146 nan 8.290 nan 0.000 0.463 663 D N -0.127 120.258 120.400 -0.024 0.000 2.395 663 D HA 0.079 4.746 4.640 0.044 0.000 0.213 663 D C 0.016 176.309 176.300 -0.012 0.000 1.110 663 D CA 0.118 54.102 54.000 -0.027 0.000 0.835 663 D CB -0.072 40.713 40.800 -0.025 0.000 0.965 663 D HN 0.421 nan 8.370 nan 0.000 0.505 664 N N 1.961 120.665 118.700 0.007 0.000 2.406 664 N HA 0.062 4.829 4.740 0.044 0.000 0.251 664 N C -1.802 173.716 175.510 0.012 0.000 1.069 664 N CA -1.662 51.393 53.050 0.009 0.000 0.947 664 N CB 1.915 40.410 38.487 0.013 0.000 1.111 664 N HN -0.300 nan 8.380 nan 0.000 0.497 665 P HA -0.237 nan 4.420 nan 0.000 0.217 665 P C 1.224 178.549 177.300 0.041 0.000 1.158 665 P CA 1.332 64.443 63.100 0.019 0.000 0.887 665 P CB 0.198 31.908 31.700 0.017 0.000 0.792 666 L N -2.503 118.745 121.223 0.042 0.000 2.189 666 L HA -0.188 4.179 4.340 0.044 0.000 0.214 666 L C 2.327 179.238 176.870 0.070 0.000 1.097 666 L CA 1.258 56.141 54.840 0.072 0.000 0.764 666 L CB -0.732 41.352 42.059 0.041 0.000 0.900 666 L HN 0.048 nan 8.230 nan 0.000 0.436 667 M N -1.201 118.402 119.600 0.006 0.000 2.510 667 M HA 0.095 4.602 4.480 0.044 0.000 0.256 667 M C 2.505 178.738 176.300 -0.111 0.000 1.132 667 M CA 0.865 56.127 55.300 -0.063 0.000 1.105 667 M CB -0.915 31.757 32.600 0.120 0.000 1.375 667 M HN 0.236 nan 8.290 nan 0.000 0.477 668 A N 0.786 123.585 122.820 -0.036 0.000 2.009 668 A HA -0.240 4.107 4.320 0.044 0.000 0.222 668 A C 1.661 179.235 177.584 -0.016 0.000 1.175 668 A CA 2.415 54.434 52.037 -0.031 0.000 0.651 668 A CB -1.450 17.556 19.000 0.011 0.000 0.815 668 A HN 0.752 nan 8.150 nan 0.000 0.459 669 H N -2.049 117.040 119.070 0.032 0.000 2.556 669 H HA 0.385 4.970 4.556 0.048 0.000 0.268 669 H C 0.908 176.264 175.328 0.047 0.000 0.996 669 H CA 0.971 57.036 56.048 0.028 0.000 1.157 669 H CB -0.345 29.430 29.762 0.022 0.000 1.355 669 H HN 0.403 nan 8.280 nan 0.000 0.597 670 L N -0.045 121.064 121.223 -0.190 0.000 2.966 670 L HA 0.372 4.739 4.340 0.044 0.000 0.262 670 L C -0.092 176.794 176.870 0.028 0.000 1.165 670 L CA -0.159 54.658 54.840 -0.038 0.000 0.978 670 L CB 0.908 42.925 42.059 -0.069 0.000 1.337 670 L HN 0.261 nan 8.230 nan 0.000 0.563 671 I N -0.124 120.402 120.570 -0.074 0.000 2.466 671 I HA 0.276 4.473 4.170 0.044 0.000 0.289 671 I C 0.449 176.497 176.117 -0.115 0.000 1.026 671 I CA -0.342 60.843 61.300 -0.192 0.000 1.078 671 I CB 2.018 39.700 38.000 -0.530 0.000 1.249 671 I HN -0.070 nan 8.210 nan 0.000 0.429 672 S N 3.704 119.358 115.700 -0.076 0.000 2.559 672 S HA -0.041 4.456 4.470 0.044 0.000 0.282 672 S C 1.555 176.124 174.600 -0.053 0.000 1.336 672 S CA 0.492 58.668 58.200 -0.040 0.000 1.037 672 S CB 0.903 64.093 63.200 -0.018 0.000 0.853 672 S HN 0.822 nan 8.310 nan 0.000 0.523 673 T N 1.888 116.424 114.554 -0.031 0.000 2.977 673 T HA 0.032 4.409 4.350 0.044 0.000 0.271 673 T C 1.649 176.333 174.700 -0.027 0.000 1.105 673 T CA 1.188 63.270 62.100 -0.029 0.000 1.116 673 T CB -0.701 68.158 68.868 -0.015 0.000 0.878 673 T HN 0.733 nan 8.240 nan 0.000 0.509 674 G N 1.012 109.798 108.800 -0.022 0.000 2.570 674 G HA2 0.150 4.137 3.960 0.044 0.000 0.209 674 G HA3 0.150 4.137 3.960 0.044 0.000 0.209 674 G C 1.252 176.144 174.900 -0.013 0.000 1.168 674 G CA 0.298 45.390 45.100 -0.013 0.000 0.831 674 G HN 0.393 nan 8.290 nan 0.000 0.564 675 L N 0.751 121.964 121.223 -0.017 0.000 2.089 675 L HA -0.168 4.198 4.340 0.044 0.000 0.213 675 L C 2.656 179.503 176.870 -0.037 0.000 1.079 675 L CA 2.190 57.027 54.840 -0.005 0.000 0.758 675 L CB -0.482 41.572 42.059 -0.010 0.000 0.891 675 L HN 0.232 nan 8.230 nan 0.000 0.433 676 Q N -0.001 119.744 119.800 -0.091 0.000 2.173 676 Q HA -0.276 4.091 4.340 0.044 0.000 0.208 676 Q C 1.913 177.888 176.000 -0.041 0.000 0.989 676 Q CA 2.501 58.238 55.803 -0.110 0.000 0.872 676 Q CB -0.386 28.290 28.738 -0.105 0.000 0.909 676 Q HN 0.791 nan 8.270 nan 0.000 0.420 677 N N -0.599 118.092 118.700 -0.014 0.000 2.300 677 N HA -0.065 4.702 4.740 0.044 0.000 0.179 677 N C 1.114 176.647 175.510 0.038 0.000 1.016 677 N CA 0.255 53.311 53.050 0.009 0.000 0.876 677 N CB 0.101 38.592 38.487 0.007 0.000 0.979 677 N HN 0.039 nan 8.380 nan 0.000 0.432 678 K N 1.943 122.371 120.400 0.047 0.000 2.585 678 K HA -0.081 4.266 4.320 0.044 0.000 0.194 678 K C 1.392 178.073 176.600 0.135 0.000 1.037 678 K CA 0.307 56.641 56.287 0.078 0.000 0.964 678 K CB -0.173 32.376 32.500 0.082 0.000 0.787 678 K HN 0.269 nan 8.250 nan 0.000 0.488 679 K N 1.524 122.009 120.400 0.141 0.000 2.127 679 K HA -0.176 4.170 4.320 0.044 0.000 0.208 679 K C 1.044 177.838 176.600 0.322 0.000 1.047 679 K CA 1.321 57.758 56.287 0.249 0.000 0.927 679 K CB 0.163 32.745 32.500 0.136 0.000 0.716 679 K HN 0.234 nan 8.250 nan 0.000 0.450 680 N N 0.586 119.399 118.700 0.189 0.000 2.336 680 N HA -0.074 4.693 4.740 0.044 0.000 0.177 680 N C 1.849 177.447 175.510 0.146 0.000 1.018 680 N CA 0.623 53.779 53.050 0.176 0.000 0.878 680 N CB -0.109 38.442 38.487 0.106 0.000 0.997 680 N HN 0.128 nan 8.380 nan 0.000 0.433 681 I N 1.382 122.014 120.570 0.103 0.000 2.264 681 I HA -0.179 4.018 4.170 0.044 0.000 0.248 681 I C 2.239 178.380 176.117 0.041 0.000 1.111 681 I CA 0.795 62.130 61.300 0.058 0.000 1.382 681 I CB -0.957 37.072 38.000 0.048 0.000 1.060 681 I HN 0.088 nan 8.210 nan 0.000 0.418 682 L N -0.362 120.907 121.223 0.077 0.000 2.127 682 L HA -0.012 4.354 4.340 0.044 0.000 0.203 682 L C 2.042 178.813 176.870 -0.166 0.000 1.080 682 L CA 1.662 56.480 54.840 -0.036 0.000 0.768 682 L CB -0.485 41.569 42.059 -0.008 0.000 0.924 682 L HN -0.003 nan 8.230 nan 0.000 0.444 683 F N -0.405 119.594 119.950 0.082 0.000 2.714 683 F HA 0.410 4.941 4.527 0.007 0.000 0.294 683 F C 1.787 177.693 175.800 0.176 0.000 1.120 683 F CA 0.511 58.580 58.000 0.115 0.000 1.398 683 F CB -0.525 38.534 39.000 0.098 0.000 1.120 683 F HN 0.233 nan 8.300 nan 0.000 0.589 684 G N 1.721 110.672 108.800 0.252 0.000 2.575 684 G HA2 -0.401 3.586 3.960 0.044 0.000 0.267 684 G HA3 -0.401 3.586 3.960 0.044 0.000 0.267 684 G C 0.343 175.406 174.900 0.271 0.000 1.264 684 G CA 0.257 45.473 45.100 0.193 0.000 0.935 684 G HN 0.609 nan 8.290 nan 0.000 0.568 685 N N 0.005 118.887 118.700 0.303 0.000 2.410 685 N HA 0.312 5.078 4.740 0.044 0.000 0.231 685 N C 1.831 177.411 175.510 0.118 0.000 1.172 685 N CA 0.674 53.831 53.050 0.179 0.000 0.849 685 N CB 0.296 38.849 38.487 0.109 0.000 1.116 685 N HN 0.666 nan 8.380 nan 0.000 0.485 686 M N 0.659 120.363 119.600 0.174 0.000 2.082 686 M HA -0.267 4.239 4.480 0.044 0.000 0.258 686 M C 2.188 178.463 176.300 -0.042 0.000 1.069 686 M CA 1.807 57.100 55.300 -0.012 0.000 1.102 686 M CB -0.057 32.616 32.600 0.122 0.000 1.336 686 M HN 0.434 nan 8.290 nan 0.000 0.404 687 E N 0.109 120.289 120.200 -0.034 0.000 2.058 687 E HA -0.313 4.063 4.350 0.044 0.000 0.194 687 E C 1.860 178.369 176.600 -0.152 0.000 0.997 687 E CA 1.953 58.276 56.400 -0.129 0.000 0.801 687 E CB -0.266 29.372 29.700 -0.104 0.000 0.746 687 E HN 0.703 nan 8.360 nan 0.000 0.450 688 E N 0.314 120.502 120.200 -0.020 0.000 2.070 688 E HA -0.230 4.147 4.350 0.044 0.000 0.197 688 E C 2.154 178.769 176.600 0.026 0.000 1.004 688 E CA 1.686 58.110 56.400 0.039 0.000 0.805 688 E CB -0.182 29.532 29.700 0.023 0.000 0.744 688 E HN 0.399 nan 8.360 nan 0.000 0.451 689 I N 0.193 120.749 120.570 -0.023 0.000 2.226 689 I HA -0.258 3.938 4.170 0.044 0.000 0.245 689 I C 2.460 178.694 176.117 0.194 0.000 1.100 689 I CA 1.209 62.527 61.300 0.030 0.000 1.374 689 I CB -0.510 37.396 38.000 -0.156 0.000 1.057 689 I HN 0.262 nan 8.210 nan 0.000 0.413 690 Y N 1.847 122.094 120.300 -0.087 0.000 2.097 690 Y HA -0.326 4.250 4.550 0.044 0.000 0.282 690 Y C 2.806 178.706 175.900 -0.000 0.000 1.152 690 Y CA 1.792 59.822 58.100 -0.117 0.000 1.136 690 Y CB -0.646 37.653 38.460 -0.268 0.000 0.975 690 Y HN 0.205 nan 8.280 nan 0.000 0.498 691 H N -1.058 117.937 119.070 -0.123 0.000 2.352 691 H HA -0.185 4.397 4.556 0.043 0.000 0.299 691 H C 2.158 177.418 175.328 -0.112 0.000 1.097 691 H CA 1.611 57.525 56.048 -0.223 0.000 1.311 691 H CB -1.168 28.565 29.762 -0.048 0.000 1.377 691 H HN 0.480 nan 8.280 nan 0.000 0.504 692 F N 1.967 121.894 119.950 -0.039 0.000 2.046 692 F HA -0.254 4.299 4.527 0.044 0.000 0.297 692 F C 2.593 178.310 175.800 -0.138 0.000 1.123 692 F CA 1.721 59.640 58.000 -0.135 0.000 1.199 692 F CB -0.668 38.176 39.000 -0.260 0.000 0.972 692 F HN 0.195 nan 8.300 nan 0.000 0.474 693 H N -0.513 118.449 119.070 -0.180 0.000 2.456 693 H HA -0.137 4.444 4.556 0.043 0.000 0.296 693 H C 2.026 177.264 175.328 -0.151 0.000 1.079 693 H CA 1.515 57.471 56.048 -0.153 0.000 1.322 693 H CB -0.610 29.250 29.762 0.163 0.000 1.388 693 H HN 0.509 nan 8.280 nan 0.000 0.538 694 N N 0.156 118.766 118.700 -0.151 0.000 2.251 694 N HA -0.082 4.685 4.740 0.044 0.000 0.181 694 N C 1.822 177.240 175.510 -0.153 0.000 1.019 694 N CA 0.087 53.009 53.050 -0.213 0.000 0.862 694 N CB 0.381 38.535 38.487 -0.555 0.000 0.992 694 N HN 0.062 nan 8.380 nan 0.000 0.429 695 R N -0.044 120.366 120.500 -0.151 0.000 2.140 695 R HA 0.121 4.488 4.340 0.044 0.000 0.213 695 R C 1.257 177.488 176.300 -0.114 0.000 1.059 695 R CA 0.561 56.597 56.100 -0.106 0.000 1.000 695 R CB -0.194 30.062 30.300 -0.074 0.000 0.910 695 R HN 0.317 nan 8.270 nan 0.000 0.455 696 I N -1.655 118.801 120.570 -0.190 0.000 3.523 696 I HA 0.039 4.236 4.170 0.044 0.000 0.244 696 I C 1.763 177.723 176.117 -0.263 0.000 1.110 696 I CA 0.148 61.326 61.300 -0.204 0.000 1.517 696 I CB -0.672 37.234 38.000 -0.157 0.000 1.505 696 I HN -0.187 nan 8.210 nan 0.000 0.460 697 F N 1.333 120.836 119.950 -0.744 0.000 2.065 697 F HA -0.261 4.294 4.527 0.046 0.000 0.298 697 F C 2.401 178.032 175.800 -0.281 0.000 1.112 697 F CA 1.765 59.394 58.000 -0.618 0.000 1.212 697 F CB -0.424 38.001 39.000 -0.958 0.000 0.975 697 F HN -0.047 nan 8.300 nan 0.000 0.476 698 L N -0.115 121.046 121.223 -0.104 0.000 1.989 698 L HA -0.282 4.085 4.340 0.044 0.000 0.211 698 L C 2.860 179.644 176.870 -0.144 0.000 1.071 698 L CA 1.694 56.489 54.840 -0.076 0.000 0.749 698 L CB -0.524 41.548 42.059 0.022 0.000 0.890 698 L HN 0.105 nan 8.230 nan 0.000 0.431 699 R N 0.350 120.773 120.500 -0.128 0.000 2.103 699 R HA -0.234 4.133 4.340 0.044 0.000 0.242 699 R C 1.909 178.119 176.300 -0.150 0.000 1.142 699 R CA 2.208 58.241 56.100 -0.113 0.000 0.960 699 R CB -0.332 29.912 30.300 -0.093 0.000 0.858 699 R HN 0.577 nan 8.270 nan 0.000 0.439 700 E N 0.152 120.219 120.200 -0.221 0.000 2.152 700 E HA -0.128 4.249 4.350 0.044 0.000 0.192 700 E C 2.181 178.599 176.600 -0.304 0.000 0.983 700 E CA 0.828 57.082 56.400 -0.244 0.000 0.818 700 E CB -0.053 29.488 29.700 -0.266 0.000 0.758 700 E HN 0.356 nan 8.360 nan 0.000 0.467 701 L N 0.990 121.961 121.223 -0.419 0.000 2.109 701 L HA -0.146 4.221 4.340 0.044 0.000 0.207 701 L C 2.157 178.924 176.870 -0.173 0.000 1.086 701 L CA 1.066 55.686 54.840 -0.366 0.000 0.760 701 L CB -0.209 41.603 42.059 -0.412 0.000 0.910 701 L HN 0.094 nan 8.230 nan 0.000 0.437 702 E N -0.256 119.864 120.200 -0.133 0.000 2.204 702 E HA -0.168 4.208 4.350 0.044 0.000 0.194 702 E C 2.258 178.823 176.600 -0.060 0.000 0.989 702 E CA 1.230 57.587 56.400 -0.070 0.000 0.824 702 E CB -0.026 29.643 29.700 -0.052 0.000 0.756 702 E HN 0.523 nan 8.360 nan 0.000 0.477 703 S N 0.390 116.043 115.700 -0.078 0.000 2.400 703 S HA -0.169 4.327 4.470 0.044 0.000 0.232 703 S C 1.970 176.545 174.600 -0.041 0.000 1.025 703 S CA 0.966 59.132 58.200 -0.056 0.000 0.993 703 S CB -0.549 62.613 63.200 -0.063 0.000 0.808 703 S HN 0.307 nan 8.310 nan 0.000 0.478 704 C N 1.688 120.959 119.300 -0.049 0.000 2.546 704 C HA 0.372 4.859 4.460 0.044 0.000 0.275 704 C C 2.187 177.174 174.990 -0.006 0.000 1.393 704 C CA -0.662 58.342 59.018 -0.024 0.000 1.703 704 C CB -2.101 25.623 27.740 -0.026 0.000 1.710 704 C HN 0.561 nan 8.230 nan 0.000 0.581 705 I N 2.305 122.870 120.570 -0.008 0.000 2.248 705 I HA -0.178 4.018 4.170 0.044 0.000 0.248 705 I C 1.797 177.923 176.117 0.015 0.000 1.107 705 I CA 1.911 63.215 61.300 0.007 0.000 1.373 705 I CB -0.586 37.416 38.000 0.003 0.000 1.055 705 I HN 0.407 nan 8.210 nan 0.000 0.418 706 D N -0.321 120.085 120.400 0.009 0.000 2.333 706 D HA 0.005 4.672 4.640 0.044 0.000 0.208 706 D C 1.096 177.405 176.300 0.016 0.000 0.984 706 D CA 0.597 54.604 54.000 0.013 0.000 0.873 706 D CB 0.137 40.941 40.800 0.007 0.000 0.935 706 D HN 0.496 nan 8.370 nan 0.000 0.521 707 C N -0.112 119.198 119.300 0.016 0.000 3.359 707 C HA 0.354 4.840 4.460 0.044 0.000 0.194 707 C C -1.405 173.601 174.990 0.026 0.000 1.659 707 C CA -1.549 57.481 59.018 0.020 0.000 1.338 707 C CB 0.744 28.492 27.740 0.013 0.000 2.109 707 C HN -0.063 nan 8.230 nan 0.000 0.518 708 P HA -0.186 nan 4.420 nan 0.000 0.218 708 P C 1.074 178.405 177.300 0.052 0.000 1.146 708 P CA 1.989 65.118 63.100 0.049 0.000 0.813 708 P CB 0.335 32.074 31.700 0.065 0.000 0.778 709 E N 0.721 120.949 120.200 0.048 0.000 2.160 709 E HA -0.145 4.232 4.350 0.044 0.000 0.195 709 E C 1.733 178.356 176.600 0.039 0.000 0.991 709 E CA 0.996 57.424 56.400 0.046 0.000 0.810 709 E CB -1.149 28.578 29.700 0.044 0.000 0.742 709 E HN 0.412 nan 8.360 nan 0.000 0.466 710 L N -1.066 120.179 121.223 0.035 0.000 2.685 710 L HA 0.287 4.653 4.340 0.044 0.000 0.233 710 L C 1.595 178.490 176.870 0.042 0.000 1.173 710 L CA -0.194 54.666 54.840 0.033 0.000 0.961 710 L CB 0.170 42.242 42.059 0.022 0.000 1.217 710 L HN -0.097 nan 8.230 nan 0.000 0.478 711 V N 1.327 121.276 119.914 0.058 0.000 3.141 711 V HA -0.032 4.115 4.120 0.044 0.000 0.265 711 V C 2.224 178.423 176.094 0.176 0.000 1.126 711 V CA 1.754 64.104 62.300 0.083 0.000 1.141 711 V CB -0.133 31.756 31.823 0.110 0.000 0.743 711 V HN 0.638 nan 8.190 nan 0.000 0.492 712 G N -0.373 108.511 108.800 0.139 0.000 2.559 712 G HA2 -0.249 3.738 3.960 0.044 0.000 0.216 712 G HA3 -0.249 3.738 3.960 0.044 0.000 0.216 712 G C 1.546 176.545 174.900 0.166 0.000 1.126 712 G CA 0.625 45.823 45.100 0.163 0.000 0.778 712 G HN 0.479 nan 8.290 nan 0.000 0.543 713 R N 0.058 120.624 120.500 0.110 0.000 2.073 713 R HA -0.001 4.366 4.340 0.044 0.000 0.229 713 R C 2.509 178.869 176.300 0.100 0.000 1.120 713 R CA 1.535 57.685 56.100 0.083 0.000 0.967 713 R CB -1.065 29.261 30.300 0.043 0.000 0.862 713 R HN 0.337 nan 8.270 nan 0.000 0.436 714 C N -0.240 119.096 119.300 0.060 0.000 2.418 714 C HA -0.064 4.423 4.460 0.044 0.000 0.280 714 C C 2.348 177.451 174.990 0.188 0.000 1.223 714 C CA 0.745 59.764 59.018 0.002 0.000 1.736 714 C CB -1.405 26.143 27.740 -0.321 0.000 2.056 714 C HN 0.434 nan 8.230 nan 0.000 0.459 715 F N 1.278 121.382 119.950 0.257 0.000 2.087 715 F HA -0.198 4.355 4.527 0.044 0.000 0.299 715 F C 2.371 178.275 175.800 0.173 0.000 1.100 715 F CA 1.608 59.766 58.000 0.264 0.000 1.226 715 F CB -0.861 38.139 39.000 0.001 0.000 0.983 715 F HN 0.188 nan 8.300 nan 0.000 0.479 716 L N -0.213 121.178 121.223 0.280 0.000 1.961 716 L HA -0.239 4.128 4.340 0.044 0.000 0.210 716 L C 2.310 179.284 176.870 0.173 0.000 1.072 716 L CA 1.642 56.586 54.840 0.173 0.000 0.749 716 L CB -0.837 41.291 42.059 0.116 0.000 0.889 716 L HN 0.124 nan 8.230 nan 0.000 0.432 717 E N -0.142 120.152 120.200 0.158 0.000 2.393 717 E HA -0.193 4.184 4.350 0.044 0.000 0.201 717 E C 1.192 177.896 176.600 0.173 0.000 1.025 717 E CA 0.556 57.038 56.400 0.137 0.000 0.856 717 E CB 0.101 29.864 29.700 0.105 0.000 0.771 717 E HN 0.307 nan 8.360 nan 0.000 0.526 718 R N -0.604 120.056 120.500 0.266 0.000 2.565 718 R HA 0.204 4.571 4.340 0.044 0.000 0.347 718 R C 1.300 177.805 176.300 0.342 0.000 1.010 718 R CA -0.133 56.140 56.100 0.288 0.000 1.126 718 R CB 0.216 30.766 30.300 0.418 0.000 1.331 718 R HN 0.157 nan 8.270 nan 0.000 0.552 719 M N 0.472 120.262 119.600 0.317 0.000 2.346 719 M HA -0.123 4.384 4.480 0.044 0.000 0.263 719 M C 1.838 178.257 176.300 0.198 0.000 1.064 719 M CA 1.413 56.895 55.300 0.303 0.000 1.083 719 M CB -0.402 32.291 32.600 0.155 0.000 1.399 719 M HN 0.240 nan 8.290 nan 0.000 0.435 720 E N 0.424 120.685 120.200 0.101 0.000 2.072 720 E HA -0.204 4.172 4.350 0.044 0.000 0.190 720 E C 1.581 178.141 176.600 -0.067 0.000 0.982 720 E CA 1.177 57.592 56.400 0.025 0.000 0.803 720 E CB 0.236 29.941 29.700 0.008 0.000 0.755 720 E HN 0.419 nan 8.360 nan 0.000 0.453 721 E N -0.080 120.005 120.200 -0.191 0.000 2.106 721 E HA -0.134 4.243 4.350 0.044 0.000 0.192 721 E C 1.540 177.780 176.600 -0.600 0.000 0.984 721 E CA 0.895 56.944 56.400 -0.584 0.000 0.806 721 E CB -0.237 28.792 29.700 -1.119 0.000 0.750 721 E HN 0.299 nan 8.360 nan 0.000 0.458 722 F N 1.348 121.163 119.950 -0.224 0.000 2.494 722 F HA -0.152 4.402 4.527 0.045 0.000 0.298 722 F C 2.033 177.895 175.800 0.104 0.000 1.106 722 F CA 0.879 58.897 58.000 0.029 0.000 1.452 722 F CB -0.099 38.953 39.000 0.086 0.000 1.085 722 F HN 0.053 nan 8.300 nan 0.000 0.569 723 Q N 0.418 120.299 119.800 0.134 0.000 2.297 723 Q HA -0.203 4.164 4.340 0.044 0.000 0.208 723 Q C 2.383 178.434 176.000 0.085 0.000 0.981 723 Q CA 1.596 57.466 55.803 0.112 0.000 0.876 723 Q CB -0.455 28.310 28.738 0.045 0.000 0.921 723 Q HN 0.694 nan 8.270 nan 0.000 0.446 724 I N -2.994 117.566 120.570 -0.017 0.000 2.335 724 I HA -0.291 3.906 4.170 0.044 0.000 0.251 724 I C 1.454 177.556 176.117 -0.025 0.000 1.129 724 I CA 1.464 62.716 61.300 -0.080 0.000 1.402 724 I CB -0.550 37.305 38.000 -0.241 0.000 1.069 724 I HN 0.053 nan 8.210 nan 0.000 0.424 725 Y N 1.942 122.333 120.300 0.151 0.000 2.293 725 Y HA -0.138 4.442 4.550 0.050 0.000 0.291 725 Y C 2.635 178.663 175.900 0.215 0.000 1.137 725 Y CA 1.752 59.990 58.100 0.230 0.000 1.202 725 Y CB -0.262 38.364 38.460 0.276 0.000 0.990 725 Y HN 0.281 nan 8.280 nan 0.000 0.537 726 E N 0.104 120.469 120.200 0.275 0.000 2.072 726 E HA -0.225 4.152 4.350 0.044 0.000 0.191 726 E C 2.093 178.780 176.600 0.145 0.000 0.985 726 E CA 1.079 57.593 56.400 0.191 0.000 0.801 726 E CB -0.115 29.671 29.700 0.143 0.000 0.750 726 E HN 0.362 nan 8.360 nan 0.000 0.452 727 K N 0.420 120.894 120.400 0.123 0.000 2.057 727 K HA -0.214 4.133 4.320 0.044 0.000 0.207 727 K C 2.170 178.834 176.600 0.105 0.000 1.049 727 K CA 1.157 57.498 56.287 0.090 0.000 0.931 727 K CB -0.191 32.350 32.500 0.068 0.000 0.714 727 K HN 0.083 nan 8.250 nan 0.000 0.440 728 Y N 1.109 121.426 120.300 0.027 0.000 2.181 728 Y HA -0.291 4.284 4.550 0.041 0.000 0.288 728 Y C 2.235 178.169 175.900 0.058 0.000 1.146 728 Y CA 1.628 59.746 58.100 0.031 0.000 1.164 728 Y CB -0.498 37.968 38.460 0.008 0.000 0.982 728 Y HN 0.177 nan 8.280 nan 0.000 0.515 729 C N -0.176 119.186 119.300 0.104 0.000 2.446 729 C HA -0.172 4.314 4.460 0.044 0.000 0.277 729 C C 2.647 177.611 174.990 -0.043 0.000 1.275 729 C CA 1.228 60.259 59.018 0.023 0.000 1.727 729 C CB -1.174 26.648 27.740 0.138 0.000 2.010 729 C HN 0.604 nan 8.230 nan 0.000 0.486 730 Q N 0.895 120.695 119.800 -0.000 0.000 2.112 730 Q HA -0.208 4.159 4.340 0.044 0.000 0.206 730 Q C 2.252 178.224 176.000 -0.048 0.000 0.987 730 Q CA 1.780 57.580 55.803 -0.005 0.000 0.858 730 Q CB -0.245 28.506 28.738 0.021 0.000 0.905 730 Q HN 0.679 nan 8.270 nan 0.000 0.420 731 N N 0.250 118.895 118.700 -0.092 0.000 2.300 731 N HA -0.162 4.604 4.740 0.044 0.000 0.179 731 N C 1.494 176.904 175.510 -0.166 0.000 1.016 731 N CA 0.925 53.907 53.050 -0.113 0.000 0.876 731 N CB 0.094 38.512 38.487 -0.114 0.000 0.979 731 N HN -0.007 nan 8.380 nan 0.000 0.432 732 K N 2.127 122.368 120.400 -0.264 0.000 2.097 732 K HA -0.128 4.218 4.320 0.044 0.000 0.214 732 K C -0.909 175.606 176.600 -0.142 0.000 1.052 732 K CA 1.992 58.118 56.287 -0.268 0.000 0.932 732 K CB -1.252 31.093 32.500 -0.259 0.000 0.716 732 K HN 0.278 nan 8.250 nan 0.000 0.455 733 P HA -0.232 nan 4.420 nan 0.000 0.215 733 P C 1.126 178.398 177.300 -0.047 0.000 1.157 733 P CA 1.679 64.743 63.100 -0.059 0.000 0.868 733 P CB -0.161 31.512 31.700 -0.046 0.000 0.788 734 R N 0.126 120.598 120.500 -0.047 0.000 2.091 734 R HA -0.126 4.241 4.340 0.044 0.000 0.238 734 R C 2.624 178.909 176.300 -0.025 0.000 1.136 734 R CA 2.012 58.094 56.100 -0.029 0.000 0.959 734 R CB -0.860 29.425 30.300 -0.024 0.000 0.856 734 R HN 0.123 nan 8.270 nan 0.000 0.437 735 S N 0.424 116.092 115.700 -0.055 0.000 2.359 735 S HA -0.223 4.274 4.470 0.044 0.000 0.223 735 S C 1.689 176.288 174.600 -0.001 0.000 1.039 735 S CA 1.855 60.024 58.200 -0.051 0.000 1.042 735 S CB -0.275 62.846 63.200 -0.132 0.000 0.915 735 S HN 0.534 nan 8.310 nan 0.000 0.439 736 E N 0.349 120.538 120.200 -0.018 0.000 2.130 736 E HA -0.114 4.263 4.350 0.044 0.000 0.196 736 E C 2.359 179.000 176.600 0.068 0.000 0.998 736 E CA 1.448 57.870 56.400 0.037 0.000 0.806 736 E CB -0.219 29.480 29.700 -0.001 0.000 0.738 736 E HN 0.561 nan 8.360 nan 0.000 0.459 737 S N 0.881 116.596 115.700 0.025 0.000 2.356 737 S HA -0.151 4.345 4.470 0.044 0.000 0.223 737 S C 1.883 176.493 174.600 0.016 0.000 1.032 737 S CA 0.818 59.026 58.200 0.012 0.000 1.005 737 S CB -0.248 62.951 63.200 -0.001 0.000 0.867 737 S HN 0.170 nan 8.310 nan 0.000 0.449 738 L N 1.708 122.949 121.223 0.030 0.000 2.046 738 L HA -0.018 4.349 4.340 0.044 0.000 0.208 738 L C 1.968 178.858 176.870 0.033 0.000 1.077 738 L CA 1.718 56.577 54.840 0.032 0.000 0.747 738 L CB -1.044 41.044 42.059 0.049 0.000 0.896 738 L HN 0.593 nan 8.230 nan 0.000 0.432 739 W N 0.700 121.924 121.300 -0.126 0.000 2.402 739 W HA -0.210 4.467 4.660 0.029 0.000 0.286 739 W C 2.442 178.866 176.519 -0.159 0.000 1.221 739 W CA 1.450 58.679 57.345 -0.194 0.000 1.257 739 W CB -0.131 29.195 29.460 -0.222 0.000 1.120 739 W HN 0.227 nan 8.180 nan 0.000 0.551 740 R N 0.347 120.793 120.500 -0.090 0.000 2.120 740 R HA -0.214 4.152 4.340 0.044 0.000 0.234 740 R C 2.164 178.331 176.300 -0.222 0.000 1.123 740 R CA 1.818 57.822 56.100 -0.160 0.000 0.975 740 R CB -0.304 29.977 30.300 -0.032 0.000 0.866 740 R HN 0.075 nan 8.270 nan 0.000 0.446 741 Q N -0.816 118.881 119.800 -0.172 0.000 2.403 741 Q HA -0.023 4.343 4.340 0.044 0.000 0.203 741 Q C 0.592 176.490 176.000 -0.170 0.000 0.932 741 Q CA 0.646 56.366 55.803 -0.139 0.000 0.945 741 Q CB 0.460 29.155 28.738 -0.071 0.000 1.045 741 Q HN 0.546 nan 8.270 nan 0.000 0.511 742 C N -2.883 116.243 119.300 -0.290 0.000 3.774 742 C HA 0.436 4.923 4.460 0.044 0.000 0.290 742 C C 1.845 176.517 174.990 -0.530 0.000 2.291 742 C CA -0.019 58.846 59.018 -0.256 0.000 1.609 742 C CB -0.579 27.121 27.740 -0.068 0.000 3.321 742 C HN 0.306 nan 8.230 nan 0.000 0.449 743 S N 2.050 117.161 115.700 -0.981 0.000 2.419 743 S HA -0.231 4.266 4.470 0.044 0.000 0.233 743 S C 1.453 175.635 174.600 -0.696 0.000 1.016 743 S CA 1.953 59.191 58.200 -1.604 0.000 0.974 743 S CB -0.498 61.529 63.200 -1.955 0.000 0.786 743 S HN 0.829 nan 8.310 nan 0.000 0.492 744 D N 0.758 120.942 120.400 -0.360 0.000 2.277 744 D HA -0.049 4.617 4.640 0.044 0.000 0.208 744 D C 1.047 177.351 176.300 0.007 0.000 0.962 744 D CA 0.238 54.161 54.000 -0.129 0.000 0.865 744 D CB -1.350 39.391 40.800 -0.098 0.000 0.939 744 D HN 0.455 nan 8.370 nan 0.000 0.510 745 C N 2.380 121.711 119.300 0.051 0.000 2.155 745 C HA -0.093 4.394 4.460 0.044 0.000 0.392 745 C C -0.783 174.358 174.990 0.251 0.000 1.524 745 C CA -0.758 58.377 59.018 0.194 0.000 1.479 745 C CB 0.125 28.075 27.740 0.349 0.000 2.559 745 C HN 0.180 nan 8.230 nan 0.000 0.581 746 P HA -0.155 nan 4.420 nan 0.000 0.216 746 P C 1.532 178.904 177.300 0.121 0.000 1.157 746 P CA 1.604 64.781 63.100 0.127 0.000 0.880 746 P CB -0.229 31.530 31.700 0.099 0.000 0.791 747 F N -0.374 119.566 119.950 -0.018 0.000 2.045 747 F HA -0.308 4.261 4.527 0.071 0.000 0.297 747 F C 1.960 177.679 175.800 -0.135 0.000 1.114 747 F CA 1.774 59.679 58.000 -0.157 0.000 1.207 747 F CB -1.186 37.633 39.000 -0.301 0.000 0.964 747 F HN -0.186 nan 8.300 nan 0.000 0.486 748 F N 0.592 120.634 119.950 0.154 0.000 2.102 748 F HA -0.235 4.310 4.527 0.030 0.000 0.298 748 F C 2.611 178.451 175.800 0.066 0.000 1.105 748 F CA 1.848 59.960 58.000 0.188 0.000 1.239 748 F CB -1.210 38.035 39.000 0.409 0.000 0.991 748 F HN 0.043 nan 8.300 nan 0.000 0.474 749 Q N -0.063 119.882 119.800 0.241 0.000 2.133 749 Q HA -0.297 4.070 4.340 0.044 0.000 0.208 749 Q C 2.054 178.055 176.000 0.002 0.000 0.991 749 Q CA 2.038 57.918 55.803 0.128 0.000 0.867 749 Q CB -0.382 28.414 28.738 0.096 0.000 0.911 749 Q HN 0.382 nan 8.270 nan 0.000 0.417 750 E N 0.373 120.513 120.200 -0.101 0.000 2.017 750 E HA -0.155 4.221 4.350 0.044 0.000 0.193 750 E C 2.026 178.449 176.600 -0.295 0.000 0.997 750 E CA 1.524 57.810 56.400 -0.189 0.000 0.804 750 E CB -0.395 29.157 29.700 -0.246 0.000 0.757 750 E HN 0.357 nan 8.360 nan 0.000 0.448 751 C N 0.737 119.735 119.300 -0.502 0.000 2.396 751 C HA -0.189 4.298 4.460 0.044 0.000 0.277 751 C C 2.742 177.391 174.990 -0.569 0.000 1.231 751 C CA 1.380 59.984 59.018 -0.690 0.000 1.775 751 C CB -1.109 25.966 27.740 -1.109 0.000 2.036 751 C HN 0.588 nan 8.230 nan 0.000 0.484 752 Q N 0.660 120.287 119.800 -0.289 0.000 2.079 752 Q HA -0.184 4.182 4.340 0.044 0.000 0.200 752 Q C 2.238 178.174 176.000 -0.107 0.000 0.974 752 Q CA 1.477 57.222 55.803 -0.096 0.000 0.840 752 Q CB -0.011 28.818 28.738 0.153 0.000 0.898 752 Q HN 0.653 nan 8.270 nan 0.000 0.430 753 K N 0.471 120.815 120.400 -0.095 0.000 1.978 753 K HA -0.182 4.165 4.320 0.044 0.000 0.214 753 K C 2.092 178.626 176.600 -0.110 0.000 1.049 753 K CA 1.831 58.077 56.287 -0.068 0.000 0.939 753 K CB -0.149 32.314 32.500 -0.061 0.000 0.721 753 K HN 0.106 nan 8.250 nan 0.000 0.441 754 K N 0.909 121.210 120.400 -0.166 0.000 2.107 754 K HA -0.186 4.161 4.320 0.044 0.000 0.211 754 K C 2.081 178.562 176.600 -0.198 0.000 1.049 754 K CA 1.474 57.654 56.287 -0.179 0.000 0.927 754 K CB -0.282 32.080 32.500 -0.230 0.000 0.714 754 K HN 0.120 nan 8.250 nan 0.000 0.452 755 L N 0.255 121.297 121.223 -0.302 0.000 2.313 755 L HA -0.068 4.299 4.340 0.044 0.000 0.214 755 L C 0.404 177.188 176.870 -0.143 0.000 1.119 755 L CA 0.298 54.907 54.840 -0.385 0.000 0.809 755 L CB -0.183 41.287 42.059 -0.981 0.000 0.933 755 L HN 0.315 nan 8.230 nan 0.000 0.449 756 D N 0.128 120.491 120.400 -0.061 0.000 2.800 756 D HA -0.250 4.417 4.640 0.044 0.000 0.232 756 D C 0.118 176.538 176.300 0.200 0.000 1.137 756 D CA 0.582 54.616 54.000 0.057 0.000 0.718 756 D CB -1.527 39.304 40.800 0.052 0.000 1.084 756 D HN 0.470 nan 8.370 nan 0.000 0.432 757 H N 0.386 119.497 119.070 0.069 0.000 2.690 757 H HA 0.139 4.721 4.556 0.044 0.000 0.314 757 H C 1.442 176.847 175.328 0.128 0.000 1.069 757 H CA -0.242 55.884 56.048 0.130 0.000 1.436 757 H CB 1.476 31.351 29.762 0.188 0.000 1.462 757 H HN 0.033 nan 8.280 nan 0.000 0.511 758 K N 3.361 123.882 120.400 0.202 0.000 2.148 758 K HA -0.005 4.341 4.320 0.044 0.000 0.204 758 K C 0.126 176.813 176.600 0.145 0.000 1.050 758 K CA 0.795 57.162 56.287 0.132 0.000 0.942 758 K CB 0.298 32.845 32.500 0.078 0.000 0.724 758 K HN 0.476 nan 8.250 nan 0.000 0.446 759 L N 0.373 121.702 121.223 0.177 0.000 2.358 759 L HA 0.237 4.603 4.340 0.044 0.000 0.268 759 L C 0.137 177.194 176.870 0.312 0.000 1.032 759 L CA -1.018 53.933 54.840 0.184 0.000 0.805 759 L CB 1.750 43.862 42.059 0.089 0.000 1.253 759 L HN 0.050 nan 8.230 nan 0.000 0.452 760 S N 0.055 115.909 115.700 0.256 0.000 2.687 760 S HA 0.255 4.752 4.470 0.044 0.000 0.283 760 S C 0.714 175.393 174.600 0.131 0.000 1.170 760 S CA -0.762 57.603 58.200 0.274 0.000 1.008 760 S CB 1.563 64.942 63.200 0.298 0.000 1.026 760 S HN 0.565 nan 8.310 nan 0.000 0.541 761 L N 1.567 122.733 121.223 -0.096 0.000 2.123 761 L HA -0.248 4.118 4.340 0.044 0.000 0.217 761 L C 2.162 178.680 176.870 -0.587 0.000 1.081 761 L CA 2.661 57.160 54.840 -0.569 0.000 0.772 761 L CB -1.151 40.339 42.059 -0.948 0.000 0.890 761 L HN 0.968 nan 8.230 nan 0.000 0.437 762 D N -1.598 118.278 120.400 -0.873 0.000 2.178 762 D HA -0.190 4.477 4.640 0.044 0.000 0.201 762 D C 1.846 177.938 176.300 -0.347 0.000 0.980 762 D CA 1.445 54.934 54.000 -0.852 0.000 0.842 762 D CB -0.600 39.587 40.800 -1.023 0.000 0.948 762 D HN 0.601 nan 8.370 nan 0.000 0.472 763 S N -0.627 114.972 115.700 -0.168 0.000 2.453 763 S HA -0.120 4.377 4.470 0.044 0.000 0.231 763 S C 1.886 176.394 174.600 -0.154 0.000 1.005 763 S CA 0.247 58.361 58.200 -0.143 0.000 0.949 763 S CB -0.724 62.383 63.200 -0.156 0.000 0.774 763 S HN 0.267 nan 8.310 nan 0.000 0.510 764 Y N 1.626 121.829 120.300 -0.162 0.000 2.314 764 Y HA 0.353 4.931 4.550 0.046 0.000 0.294 764 Y C 2.123 177.974 175.900 -0.081 0.000 1.119 764 Y CA 0.013 58.054 58.100 -0.099 0.000 1.179 764 Y CB -0.470 37.941 38.460 -0.082 0.000 1.025 764 Y HN 0.163 nan 8.280 nan 0.000 0.541 765 L N -0.393 120.835 121.223 0.008 0.000 2.447 765 L HA -0.197 4.169 4.340 0.044 0.000 0.225 765 L C 1.941 178.886 176.870 0.125 0.000 1.148 765 L CA 0.791 55.642 54.840 0.018 0.000 0.808 765 L CB -0.346 41.590 42.059 -0.205 0.000 0.928 765 L HN 0.286 nan 8.230 nan 0.000 0.448 766 L N -0.811 120.438 121.223 0.043 0.000 2.446 766 L HA -0.005 4.361 4.340 0.044 0.000 0.219 766 L C 2.363 179.293 176.870 0.101 0.000 1.116 766 L CA 1.061 55.940 54.840 0.065 0.000 0.844 766 L CB -0.389 41.658 42.059 -0.020 0.000 0.970 766 L HN -0.044 nan 8.230 nan 0.000 0.457 767 K N 0.519 120.974 120.400 0.092 0.000 2.059 767 K HA -0.155 4.191 4.320 0.044 0.000 0.212 767 K C -0.239 176.505 176.600 0.240 0.000 1.050 767 K CA 2.009 58.379 56.287 0.138 0.000 0.927 767 K CB -1.918 30.684 32.500 0.171 0.000 0.714 767 K HN 0.321 nan 8.250 nan 0.000 0.447 768 P HA -0.113 nan 4.420 nan 0.000 0.215 768 P C 1.679 179.173 177.300 0.323 0.000 1.157 768 P CA 0.966 64.262 63.100 0.326 0.000 0.868 768 P CB -0.028 31.537 31.700 -0.226 0.000 0.788 769 V N 0.018 120.110 119.914 0.297 0.000 2.282 769 V HA -0.333 3.814 4.120 0.044 0.000 0.249 769 V C 2.450 178.584 176.094 0.066 0.000 1.057 769 V CA 2.080 64.514 62.300 0.224 0.000 1.032 769 V CB -1.572 30.363 31.823 0.187 0.000 0.645 769 V HN 0.219 nan 8.190 nan 0.000 0.447 770 Q N -0.369 119.439 119.800 0.014 0.000 2.046 770 Q HA -0.218 4.149 4.340 0.044 0.000 0.200 770 Q C 2.442 178.323 176.000 -0.198 0.000 0.975 770 Q CA 1.419 57.177 55.803 -0.074 0.000 0.836 770 Q CB -0.367 28.329 28.738 -0.069 0.000 0.896 770 Q HN 0.399 nan 8.270 nan 0.000 0.428 771 R N 1.205 121.525 120.500 -0.300 0.000 2.153 771 R HA -0.195 4.172 4.340 0.044 0.000 0.252 771 R C 1.850 177.720 176.300 -0.715 0.000 1.158 771 R CA 1.312 57.015 56.100 -0.662 0.000 0.975 771 R CB -0.694 28.983 30.300 -1.039 0.000 0.871 771 R HN 0.298 nan 8.270 nan 0.000 0.450 772 I N -0.296 120.015 120.570 -0.432 0.000 2.394 772 I HA -0.185 4.011 4.170 0.044 0.000 0.251 772 I C 1.461 177.484 176.117 -0.157 0.000 1.136 772 I CA 1.686 62.820 61.300 -0.276 0.000 1.425 772 I CB -0.232 37.615 38.000 -0.255 0.000 1.079 772 I HN 0.192 nan 8.210 nan 0.000 0.425 773 T N -0.098 114.358 114.554 -0.164 0.000 2.937 773 T HA -0.074 4.303 4.350 0.044 0.000 0.260 773 T C 1.988 176.617 174.700 -0.120 0.000 1.051 773 T CA 0.531 62.564 62.100 -0.112 0.000 1.141 773 T CB -0.089 68.727 68.868 -0.086 0.000 0.879 773 T HN 0.082 nan 8.240 nan 0.000 0.459 774 K N 1.135 121.422 120.400 -0.188 0.000 2.032 774 K HA -0.083 4.264 4.320 0.044 0.000 0.209 774 K C 1.913 178.468 176.600 -0.074 0.000 1.048 774 K CA 1.535 57.723 56.287 -0.165 0.000 0.927 774 K CB -0.768 31.575 32.500 -0.262 0.000 0.712 774 K HN 0.561 nan 8.250 nan 0.000 0.441 775 Y N 1.100 121.332 120.300 -0.113 0.000 2.081 775 Y HA -0.314 4.262 4.550 0.044 0.000 0.280 775 Y C 2.873 178.613 175.900 -0.266 0.000 1.163 775 Y CA 1.470 59.473 58.100 -0.162 0.000 1.135 775 Y CB -0.203 38.159 38.460 -0.164 0.000 0.970 775 Y HN 0.308 nan 8.280 nan 0.000 0.498 776 Q N 0.993 120.759 119.800 -0.057 0.000 2.045 776 Q HA -0.243 4.124 4.340 0.044 0.000 0.206 776 Q C 2.191 178.126 176.000 -0.109 0.000 0.991 776 Q CA 2.039 57.767 55.803 -0.125 0.000 0.851 776 Q CB -0.490 28.187 28.738 -0.103 0.000 0.911 776 Q HN 0.581 nan 8.270 nan 0.000 0.418 777 L N 0.374 121.550 121.223 -0.079 0.000 2.012 777 L HA -0.235 4.132 4.340 0.044 0.000 0.210 777 L C 2.693 179.521 176.870 -0.071 0.000 1.073 777 L CA 1.015 55.813 54.840 -0.071 0.000 0.748 777 L CB -0.568 41.457 42.059 -0.056 0.000 0.891 777 L HN 0.238 nan 8.230 nan 0.000 0.431 778 L N -0.611 120.585 121.223 -0.046 0.000 2.017 778 L HA -0.243 4.123 4.340 0.044 0.000 0.208 778 L C 2.581 179.404 176.870 -0.078 0.000 1.073 778 L CA 1.253 56.077 54.840 -0.027 0.000 0.745 778 L CB -0.464 41.627 42.059 0.052 0.000 0.894 778 L HN 0.273 nan 8.230 nan 0.000 0.432 779 L N -0.139 120.998 121.223 -0.145 0.000 2.046 779 L HA -0.255 4.112 4.340 0.044 0.000 0.208 779 L C 2.707 179.483 176.870 -0.155 0.000 1.077 779 L CA 1.373 56.095 54.840 -0.196 0.000 0.747 779 L CB -0.411 41.444 42.059 -0.339 0.000 0.896 779 L HN 0.274 nan 8.230 nan 0.000 0.432 780 K N 0.020 120.333 120.400 -0.145 0.000 2.152 780 K HA -0.259 4.088 4.320 0.044 0.000 0.206 780 K C 1.997 178.494 176.600 -0.172 0.000 1.048 780 K CA 1.553 57.758 56.287 -0.136 0.000 0.933 780 K CB 0.131 32.563 32.500 -0.114 0.000 0.721 780 K HN 0.074 nan 8.250 nan 0.000 0.447 781 E N 0.194 120.285 120.200 -0.182 0.000 2.112 781 E HA -0.134 4.242 4.350 0.044 0.000 0.190 781 E C 1.757 178.123 176.600 -0.389 0.000 0.979 781 E CA 0.959 57.186 56.400 -0.289 0.000 0.814 781 E CB -0.076 29.518 29.700 -0.176 0.000 0.762 781 E HN 0.191 nan 8.360 nan 0.000 0.460 782 M N 0.041 119.522 119.600 -0.197 0.000 2.067 782 M HA -0.089 4.418 4.480 0.044 0.000 0.260 782 M C 1.951 178.177 176.300 -0.124 0.000 1.069 782 M CA 1.278 56.511 55.300 -0.113 0.000 1.117 782 M CB -0.742 31.835 32.600 -0.039 0.000 1.334 782 M HN 0.313 nan 8.290 nan 0.000 0.407 783 L N 0.495 121.644 121.223 -0.122 0.000 2.043 783 L HA -0.237 4.129 4.340 0.044 0.000 0.212 783 L C 2.273 179.080 176.870 -0.105 0.000 1.075 783 L CA 2.222 57.010 54.840 -0.086 0.000 0.752 783 L CB -1.060 40.948 42.059 -0.085 0.000 0.891 783 L HN 0.508 nan 8.230 nan 0.000 0.432 784 K N -1.053 119.211 120.400 -0.227 0.000 2.127 784 K HA -0.248 4.099 4.320 0.044 0.000 0.208 784 K C 0.996 177.531 176.600 -0.109 0.000 1.047 784 K CA 2.215 58.343 56.287 -0.265 0.000 0.927 784 K CB -0.360 31.818 32.500 -0.536 0.000 0.716 784 K HN 0.596 nan 8.250 nan 0.000 0.450 785 Y N -0.869 119.432 120.300 0.003 0.000 2.708 785 Y HA 0.214 4.791 4.550 0.045 0.000 0.287 785 Y C 0.585 176.492 175.900 0.012 0.000 1.145 785 Y CA -0.898 57.202 58.100 0.000 0.000 1.249 785 Y CB 0.963 39.419 38.460 -0.007 0.000 1.152 785 Y HN -0.025 nan 8.280 nan 0.000 0.532 786 S N -1.054 114.718 115.700 0.121 0.000 2.911 786 S HA 0.044 4.541 4.470 0.044 0.000 0.261 786 S C 1.472 176.128 174.600 0.093 0.000 1.021 786 S CA -0.400 57.858 58.200 0.097 0.000 1.222 786 S CB 0.189 63.427 63.200 0.064 0.000 1.171 786 S HN 0.157 nan 8.310 nan 0.000 0.669 787 K N 1.444 121.909 120.400 0.109 0.000 2.228 787 K HA -0.116 4.230 4.320 0.044 0.000 0.205 787 K C 0.846 177.539 176.600 0.155 0.000 1.045 787 K CA 1.561 57.922 56.287 0.124 0.000 0.931 787 K CB -0.237 32.358 32.500 0.158 0.000 0.727 787 K HN 0.466 nan 8.250 nan 0.000 0.458 788 H N -1.918 117.162 119.070 0.017 0.000 2.622 788 H HA 0.162 4.744 4.556 0.044 0.000 0.269 788 H C 0.274 175.610 175.328 0.013 0.000 0.977 788 H CA -0.408 55.648 56.048 0.013 0.000 1.179 788 H CB 0.267 30.038 29.762 0.014 0.000 1.458 788 H HN 0.016 nan 8.280 nan 0.000 0.531 789 C N 1.060 120.427 119.300 0.112 0.000 2.500 789 C HA 0.167 4.654 4.460 0.044 0.000 0.367 789 C C 0.805 175.815 174.990 0.033 0.000 1.283 789 C CA -0.675 58.383 59.018 0.067 0.000 2.456 789 C CB 0.833 28.611 27.740 0.063 0.000 2.457 789 C HN 0.479 nan 8.230 nan 0.000 0.632 790 E N 0.141 120.356 120.200 0.026 0.000 2.257 790 E HA 0.407 4.784 4.350 0.044 0.000 0.278 790 E C 0.881 177.491 176.600 0.016 0.000 1.049 790 E CA 0.919 57.327 56.400 0.014 0.000 0.876 790 E CB 0.358 30.065 29.700 0.012 0.000 1.035 790 E HN 1.036 nan 8.360 nan 0.000 0.419 791 G N 2.530 111.337 108.800 0.011 0.000 2.296 791 G HA2 -0.267 3.719 3.960 0.044 0.000 0.188 791 G HA3 -0.267 3.719 3.960 0.044 0.000 0.188 791 G C 1.074 175.981 174.900 0.010 0.000 1.000 791 G CA 0.089 45.197 45.100 0.014 0.000 0.672 791 G HN 0.614 nan 8.290 nan 0.000 0.483 792 A N 0.626 123.450 122.820 0.007 0.000 2.032 792 A HA 0.012 4.359 4.320 0.044 0.000 0.221 792 A C 1.885 179.464 177.584 -0.009 0.000 1.165 792 A CA 2.534 54.572 52.037 0.001 0.000 0.645 792 A CB -0.397 18.603 19.000 -0.000 0.000 0.807 792 A HN 0.711 nan 8.150 nan 0.000 0.453 793 E N -0.300 119.895 120.200 -0.009 0.000 2.031 793 E HA -0.220 4.156 4.350 0.044 0.000 0.193 793 E C 1.397 177.994 176.600 -0.006 0.000 0.994 793 E CA 1.312 57.705 56.400 -0.011 0.000 0.800 793 E CB -0.122 29.572 29.700 -0.009 0.000 0.752 793 E HN 0.560 nan 8.360 nan 0.000 0.447 794 D N 0.506 120.909 120.400 0.004 0.000 2.097 794 D HA -0.162 4.505 4.640 0.044 0.000 0.195 794 D C 2.220 178.524 176.300 0.006 0.000 0.989 794 D CA 0.783 54.791 54.000 0.014 0.000 0.827 794 D CB -0.218 40.600 40.800 0.030 0.000 0.966 794 D HN 0.240 nan 8.370 nan 0.000 0.456 795 L N 0.549 121.771 121.223 -0.002 0.000 1.978 795 L HA -0.298 4.068 4.340 0.044 0.000 0.218 795 L C 2.677 179.517 176.870 -0.050 0.000 1.075 795 L CA 1.406 56.231 54.840 -0.026 0.000 0.767 795 L CB -0.542 41.501 42.059 -0.027 0.000 0.890 795 L HN 0.052 nan 8.230 nan 0.000 0.434 796 Q N 0.466 120.241 119.800 -0.041 0.000 2.014 796 Q HA -0.270 4.097 4.340 0.044 0.000 0.207 796 Q C 1.983 177.953 176.000 -0.049 0.000 0.993 796 Q CA 2.110 57.884 55.803 -0.048 0.000 0.850 796 Q CB -0.299 28.417 28.738 -0.037 0.000 0.916 796 Q HN 0.373 nan 8.270 nan 0.000 0.417 797 E N -0.633 119.547 120.200 -0.032 0.000 2.065 797 E HA -0.306 4.070 4.350 0.044 0.000 0.201 797 E C 1.838 178.417 176.600 -0.037 0.000 1.016 797 E CA 1.291 57.676 56.400 -0.026 0.000 0.818 797 E CB -0.372 29.325 29.700 -0.006 0.000 0.749 797 E HN 0.506 nan 8.360 nan 0.000 0.453 798 A N 1.122 123.921 122.820 -0.034 0.000 1.859 798 A HA -0.236 4.111 4.320 0.044 0.000 0.217 798 A C 2.177 179.675 177.584 -0.144 0.000 1.198 798 A CA 1.710 53.711 52.037 -0.059 0.000 0.629 798 A CB -0.893 18.080 19.000 -0.045 0.000 0.830 798 A HN 0.308 nan 8.150 nan 0.000 0.446 799 L N 0.447 121.576 121.223 -0.156 0.000 1.997 799 L HA -0.201 4.166 4.340 0.044 0.000 0.216 799 L C 2.512 179.306 176.870 -0.127 0.000 1.074 799 L CA 2.929 57.669 54.840 -0.167 0.000 0.763 799 L CB -0.992 40.987 42.059 -0.134 0.000 0.890 799 L HN 0.348 nan 8.230 nan 0.000 0.434 800 S N -0.526 115.120 115.700 -0.091 0.000 2.370 800 S HA -0.204 4.293 4.470 0.044 0.000 0.226 800 S C 1.923 176.479 174.600 -0.073 0.000 1.033 800 S CA 1.515 59.671 58.200 -0.072 0.000 1.011 800 S CB -0.611 62.557 63.200 -0.054 0.000 0.852 800 S HN 0.642 nan 8.310 nan 0.000 0.457 801 S N 2.029 117.685 115.700 -0.074 0.000 2.359 801 S HA -0.045 4.452 4.470 0.044 0.000 0.224 801 S C 1.852 176.394 174.600 -0.098 0.000 1.035 801 S CA 1.330 59.489 58.200 -0.068 0.000 1.018 801 S CB -0.576 62.594 63.200 -0.050 0.000 0.876 801 S HN 0.487 nan 8.310 nan 0.000 0.448 802 I N 1.550 122.030 120.570 -0.151 0.000 2.226 802 I HA -0.189 4.008 4.170 0.044 0.000 0.245 802 I C 2.132 178.180 176.117 -0.115 0.000 1.100 802 I CA 1.162 62.352 61.300 -0.182 0.000 1.374 802 I CB -0.648 37.207 38.000 -0.241 0.000 1.057 802 I HN 0.200 nan 8.210 nan 0.000 0.413 803 L N 0.907 122.070 121.223 -0.099 0.000 2.079 803 L HA -0.144 4.222 4.340 0.044 0.000 0.210 803 L C 2.746 179.586 176.870 -0.051 0.000 1.081 803 L CA 1.546 56.344 54.840 -0.070 0.000 0.752 803 L CB -1.158 40.860 42.059 -0.067 0.000 0.896 803 L HN 0.344 nan 8.230 nan 0.000 0.433 804 G N 0.595 109.364 108.800 -0.052 0.000 2.453 804 G HA2 -0.237 3.750 3.960 0.044 0.000 0.215 804 G HA3 -0.237 3.750 3.960 0.044 0.000 0.215 804 G C 1.540 176.429 174.900 -0.019 0.000 1.201 804 G CA 0.890 45.968 45.100 -0.035 0.000 0.784 804 G HN 0.286 nan 8.290 nan 0.000 0.545 805 I N 0.623 121.181 120.570 -0.020 0.000 2.145 805 I HA -0.239 3.958 4.170 0.044 0.000 0.244 805 I C 2.824 178.954 176.117 0.023 0.000 1.075 805 I CA 0.973 62.281 61.300 0.013 0.000 1.332 805 I CB -0.479 37.523 38.000 0.003 0.000 1.033 805 I HN 0.149 nan 8.210 nan 0.000 0.410 806 L N 0.618 121.839 121.223 -0.004 0.000 2.012 806 L HA -0.258 4.109 4.340 0.044 0.000 0.210 806 L C 2.742 179.625 176.870 0.022 0.000 1.073 806 L CA 1.630 56.475 54.840 0.008 0.000 0.748 806 L CB -0.704 41.346 42.059 -0.016 0.000 0.891 806 L HN 0.255 nan 8.230 nan 0.000 0.431 807 K N 0.287 120.691 120.400 0.006 0.000 2.063 807 K HA -0.223 4.123 4.320 0.044 0.000 0.208 807 K C 2.107 178.722 176.600 0.025 0.000 1.048 807 K CA 1.405 57.696 56.287 0.007 0.000 0.928 807 K CB -0.095 32.393 32.500 -0.019 0.000 0.713 807 K HN 0.287 nan 8.250 nan 0.000 0.442 808 A N 0.963 123.798 122.820 0.026 0.000 1.834 808 A HA -0.170 4.176 4.320 0.044 0.000 0.216 808 A C 2.282 179.909 177.584 0.071 0.000 1.203 808 A CA 2.104 54.166 52.037 0.041 0.000 0.621 808 A CB -1.069 17.959 19.000 0.046 0.000 0.841 808 A HN 0.161 nan 8.150 nan 0.000 0.446 809 V N 0.864 120.828 119.914 0.083 0.000 2.250 809 V HA -0.352 3.795 4.120 0.044 0.000 0.250 809 V C 2.465 178.621 176.094 0.104 0.000 1.060 809 V CA 2.676 65.037 62.300 0.101 0.000 1.030 809 V CB -1.287 30.605 31.823 0.115 0.000 0.643 809 V HN 0.784 nan 8.190 nan 0.000 0.445 810 N N 0.082 118.842 118.700 0.100 0.000 2.104 810 N HA -0.188 4.579 4.740 0.044 0.000 0.190 810 N C 1.504 177.147 175.510 0.222 0.000 1.024 810 N CA 1.813 54.945 53.050 0.137 0.000 0.853 810 N CB -0.230 38.329 38.487 0.120 0.000 1.008 810 N HN 0.497 nan 8.380 nan 0.000 0.424 811 D N -0.331 120.169 120.400 0.166 0.000 2.097 811 D HA -0.106 4.560 4.640 0.044 0.000 0.195 811 D C 2.215 178.659 176.300 0.240 0.000 0.989 811 D CA 1.511 55.626 54.000 0.191 0.000 0.827 811 D CB -0.914 39.929 40.800 0.073 0.000 0.966 811 D HN 0.488 nan 8.370 nan 0.000 0.456 812 S N 1.106 116.904 115.700 0.162 0.000 2.374 812 S HA -0.195 4.302 4.470 0.044 0.000 0.227 812 S C 1.939 176.629 174.600 0.149 0.000 1.037 812 S CA 1.685 59.971 58.200 0.144 0.000 1.024 812 S CB -0.389 62.873 63.200 0.104 0.000 0.861 812 S HN 0.003 nan 8.310 nan 0.000 0.456 813 M N 0.445 120.122 119.600 0.127 0.000 2.149 813 M HA -0.113 4.394 4.480 0.044 0.000 0.261 813 M C 1.929 178.263 176.300 0.057 0.000 1.064 813 M CA 1.492 56.823 55.300 0.053 0.000 1.102 813 M CB -1.569 31.022 32.600 -0.015 0.000 1.369 813 M HN 0.580 nan 8.290 nan 0.000 0.408 814 H N -0.689 118.515 119.070 0.223 0.000 2.363 814 H HA -0.042 4.541 4.556 0.046 0.000 0.301 814 H C 1.853 177.411 175.328 0.383 0.000 1.074 814 H CA 1.135 57.397 56.048 0.357 0.000 1.354 814 H CB -0.116 29.848 29.762 0.337 0.000 1.397 814 H HN 0.144 nan 8.280 nan 0.000 0.516 815 L N 1.276 122.755 121.223 0.426 0.000 2.083 815 L HA -0.096 4.271 4.340 0.044 0.000 0.209 815 L C 1.840 178.721 176.870 0.018 0.000 1.083 815 L CA 1.358 56.252 54.840 0.090 0.000 0.752 815 L CB -0.547 41.589 42.059 0.129 0.000 0.899 815 L HN 0.451 nan 8.230 nan 0.000 0.433 816 I N -3.347 117.270 120.570 0.078 0.000 3.334 816 I HA 0.099 4.296 4.170 0.044 0.000 0.282 816 I C 1.550 177.697 176.117 0.050 0.000 1.313 816 I CA 0.891 62.217 61.300 0.043 0.000 1.396 816 I CB -0.715 37.307 38.000 0.037 0.000 1.054 816 I HN 0.187 nan 8.210 nan 0.000 0.495 817 A N 1.054 123.938 122.820 0.106 0.000 2.430 817 A HA 0.429 4.776 4.320 0.044 0.000 0.243 817 A C 0.738 178.426 177.584 0.174 0.000 1.254 817 A CA -0.303 51.811 52.037 0.128 0.000 0.914 817 A CB 0.089 19.186 19.000 0.162 0.000 0.998 817 A HN 0.288 nan 8.150 nan 0.000 0.515 818 I N 2.418 123.044 120.570 0.093 0.000 2.416 818 I HA 0.215 4.411 4.170 0.044 0.000 0.288 818 I C 0.627 176.784 176.117 0.067 0.000 1.051 818 I CA 0.574 61.904 61.300 0.051 0.000 1.375 818 I CB 0.609 38.491 38.000 -0.197 0.000 1.407 818 I HN 0.330 nan 8.210 nan 0.000 0.516 819 T N 0.932 115.558 114.554 0.120 0.000 2.885 819 T HA 0.665 5.041 4.350 0.044 0.000 0.285 819 T C 0.530 175.323 174.700 0.155 0.000 1.019 819 T CA -0.166 61.998 62.100 0.108 0.000 1.010 819 T CB 1.911 70.831 68.868 0.087 0.000 1.022 819 T HN 1.049 nan 8.240 nan 0.000 0.466 820 G N 0.852 109.727 108.800 0.125 0.000 2.171 820 G HA2 -0.233 3.753 3.960 0.044 0.000 0.238 820 G HA3 -0.233 3.753 3.960 0.044 0.000 0.238 820 G C -0.398 174.594 174.900 0.154 0.000 1.039 820 G CA 0.049 45.235 45.100 0.142 0.000 0.759 820 G HN 1.110 nan 8.290 nan 0.000 0.501 821 Y N 2.751 122.993 120.300 -0.096 0.000 2.804 821 Y HA 0.367 4.943 4.550 0.043 0.000 0.330 821 Y C 0.851 176.621 175.900 -0.215 0.000 1.092 821 Y CA -1.502 56.408 58.100 -0.315 0.000 1.315 821 Y CB 0.150 38.366 38.460 -0.407 0.000 1.188 821 Y HN 0.399 nan 8.280 nan 0.000 0.512 822 D N 3.833 123.965 120.400 -0.446 0.000 2.950 822 D HA 0.238 4.905 4.640 0.044 0.000 0.265 822 D C 0.665 176.684 176.300 -0.467 0.000 1.405 822 D CA 1.432 55.224 54.000 -0.348 0.000 0.998 822 D CB -0.142 40.500 40.800 -0.263 0.000 1.154 822 D HN 0.864 nan 8.370 nan 0.000 0.586 823 G N 2.289 110.931 108.800 -0.263 0.000 2.353 823 G HA2 -0.142 3.844 3.960 0.044 0.000 0.615 823 G HA3 -0.142 3.844 3.960 0.044 0.000 0.615 823 G C -1.122 173.760 174.900 -0.030 0.000 1.280 823 G CA -1.020 43.974 45.100 -0.177 0.000 1.000 823 G HN 0.494 nan 8.290 nan 0.000 0.516 824 N N 1.697 120.410 118.700 0.022 0.000 2.462 824 N HA 0.287 5.054 4.740 0.044 0.000 0.242 824 N C 1.401 176.973 175.510 0.103 0.000 1.010 824 N CA -0.334 52.753 53.050 0.061 0.000 0.939 824 N CB 1.208 39.705 38.487 0.018 0.000 1.127 824 N HN 0.826 nan 8.380 nan 0.000 0.509 825 L N -0.660 120.617 121.223 0.089 0.000 3.062 825 L HA 0.269 4.636 4.340 0.044 0.000 0.264 825 L C 0.937 177.695 176.870 -0.187 0.000 1.242 825 L CA 0.115 54.853 54.840 -0.170 0.000 1.072 825 L CB -0.697 41.057 42.059 -0.509 0.000 1.420 825 L HN 0.383 nan 8.230 nan 0.000 0.412 826 G N -0.768 107.989 108.800 -0.072 0.000 2.944 826 G HA2 0.013 4.000 3.960 0.044 0.000 0.223 826 G HA3 0.013 4.000 3.960 0.044 0.000 0.223 826 G C 0.479 175.357 174.900 -0.037 0.000 1.071 826 G CA -0.066 45.004 45.100 -0.050 0.000 0.806 826 G HN 0.355 nan 8.290 nan 0.000 0.538 827 D N 0.664 121.047 120.400 -0.028 0.000 2.349 827 D HA 0.063 4.730 4.640 0.044 0.000 0.224 827 D C 1.357 177.643 176.300 -0.023 0.000 1.029 827 D CA 0.270 54.262 54.000 -0.013 0.000 0.879 827 D CB 0.381 41.181 40.800 0.001 0.000 0.906 827 D HN 0.391 nan 8.370 nan 0.000 0.528 828 L N -2.524 118.652 121.223 -0.078 0.000 3.034 828 L HA 0.608 4.975 4.340 0.044 0.000 0.245 828 L C 0.814 177.658 176.870 -0.044 0.000 1.295 828 L CA -0.830 53.959 54.840 -0.085 0.000 1.068 828 L CB -0.301 41.663 42.059 -0.158 0.000 1.426 828 L HN -0.046 nan 8.230 nan 0.000 0.531 829 G N 0.573 109.378 108.800 0.009 0.000 2.796 829 G HA2 -0.168 3.819 3.960 0.044 0.000 0.571 829 G HA3 -0.168 3.819 3.960 0.044 0.000 0.571 829 G C -0.425 174.572 174.900 0.162 0.000 1.370 829 G CA -0.281 44.863 45.100 0.073 0.000 0.856 829 G HN 0.736 nan 8.290 nan 0.000 0.538 830 K N -0.648 119.833 120.400 0.134 0.000 2.154 830 K HA 0.660 5.006 4.320 0.044 0.000 0.264 830 K C 0.009 176.671 176.600 0.105 0.000 1.008 830 K CA -0.959 55.408 56.287 0.134 0.000 0.937 830 K CB 1.778 34.309 32.500 0.050 0.000 1.002 830 K HN 0.630 nan 8.250 nan 0.000 0.469 831 L N 3.622 124.846 121.223 0.002 0.000 2.369 831 L HA -0.002 4.365 4.340 0.044 0.000 0.279 831 L C 0.279 177.026 176.870 -0.206 0.000 1.108 831 L CA -0.098 54.550 54.840 -0.319 0.000 0.852 831 L CB 0.217 42.138 42.059 -0.231 0.000 1.169 831 L HN 0.709 nan 8.230 nan 0.000 0.452 832 L N 5.248 126.312 121.223 -0.265 0.000 2.357 832 L HA 0.335 4.702 4.340 0.044 0.000 0.211 832 L C 0.318 176.990 176.870 -0.331 0.000 1.075 832 L CA 0.801 55.492 54.840 -0.248 0.000 0.830 832 L CB -0.707 41.203 42.059 -0.249 0.000 0.996 832 L HN 0.558 nan 8.230 nan 0.000 0.467 833 M N -0.169 119.171 119.600 -0.434 0.000 2.534 833 M HA 0.436 4.942 4.480 0.044 0.000 0.280 833 M C -1.512 174.568 176.300 -0.367 0.000 1.217 833 M CA -0.493 54.496 55.300 -0.519 0.000 0.893 833 M CB 2.516 34.450 32.600 -1.110 0.000 1.730 833 M HN 0.062 nan 8.290 nan 0.000 0.483 834 Q N 0.019 119.720 119.800 -0.165 0.000 2.482 834 Q HA 0.936 5.303 4.340 0.044 0.000 0.286 834 Q C -0.739 175.153 176.000 -0.180 0.000 1.007 834 Q CA -0.661 54.988 55.803 -0.258 0.000 0.801 834 Q CB 2.180 30.569 28.738 -0.581 0.000 1.455 834 Q HN 1.113 nan 8.270 nan 0.000 0.398 835 G N -0.417 107.980 108.800 -0.671 0.000 2.320 835 G HA2 0.433 4.420 3.960 0.044 0.000 0.297 835 G HA3 0.433 4.420 3.960 0.044 0.000 0.297 835 G C -1.614 172.534 174.900 -1.253 0.000 1.344 835 G CA -0.315 44.324 45.100 -0.768 0.000 0.851 835 G HN 0.824 nan 8.290 nan 0.000 0.567 836 S N -1.051 114.083 115.700 -0.943 0.000 2.565 836 S HA 0.930 5.426 4.470 0.044 0.000 0.290 836 S C -1.034 172.990 174.600 -0.961 0.000 1.150 836 S CA -0.476 57.320 58.200 -0.673 0.000 1.058 836 S CB 0.492 63.563 63.200 -0.214 0.000 1.032 836 S HN 0.606 nan 8.310 nan 0.000 0.510 837 F N 0.505 120.228 119.950 -0.378 0.000 2.685 837 F HA 0.454 5.008 4.527 0.044 0.000 0.315 837 F C 0.078 175.696 175.800 -0.304 0.000 1.126 837 F CA -0.891 56.897 58.000 -0.352 0.000 0.950 837 F CB 1.711 40.428 39.000 -0.472 0.000 1.360 837 F HN 0.366 nan 8.300 nan 0.000 0.469 838 S N 1.003 116.637 115.700 -0.111 0.000 2.480 838 S HA 0.764 5.261 4.470 0.044 0.000 0.286 838 S C -0.908 173.380 174.600 -0.520 0.000 1.180 838 S CA -0.686 57.288 58.200 -0.378 0.000 1.075 838 S CB 1.493 64.409 63.200 -0.473 0.000 0.996 838 S HN 0.333 nan 8.310 nan 0.000 0.487 839 V N 3.538 123.104 119.914 -0.580 0.000 2.588 839 V HA 0.518 4.665 4.120 0.044 0.000 0.304 839 V C -0.773 175.023 176.094 -0.497 0.000 1.042 839 V CA -0.783 61.304 62.300 -0.355 0.000 0.877 839 V CB 1.379 33.224 31.823 0.038 0.000 0.996 839 V HN 0.826 nan 8.190 nan 0.000 0.425 840 W N 1.808 123.094 121.300 -0.022 0.000 2.719 840 W HA 0.646 5.333 4.660 0.045 0.000 0.352 840 W C -0.105 176.322 176.519 -0.152 0.000 1.085 840 W CA -0.693 56.591 57.345 -0.102 0.000 1.187 840 W CB 2.389 31.752 29.460 -0.162 0.000 1.417 840 W HN 0.569 nan 8.180 nan 0.000 0.557 841 T N -0.807 113.704 114.554 -0.072 0.000 3.068 841 T HA 0.125 4.501 4.350 0.044 0.000 0.364 841 T C -0.855 173.538 174.700 -0.512 0.000 1.161 841 T CA -0.585 61.226 62.100 -0.481 0.000 1.155 841 T CB 0.793 69.150 68.868 -0.853 0.000 1.060 841 T HN 0.200 nan 8.240 nan 0.000 0.513 842 D N 2.756 122.996 120.400 -0.268 0.000 2.508 842 D HA 0.141 4.808 4.640 0.044 0.000 0.224 842 D C 0.006 176.295 176.300 -0.018 0.000 1.171 842 D CA -0.138 53.774 54.000 -0.146 0.000 1.006 842 D CB -0.230 40.512 40.800 -0.097 0.000 1.073 842 D HN 0.700 nan 8.370 nan 0.000 0.513 843 H N 1.847 120.847 119.070 -0.116 0.000 2.496 843 H HA 0.456 5.039 4.556 0.044 0.000 0.342 843 H C 0.376 175.663 175.328 -0.069 0.000 1.170 843 H CA -1.058 54.929 56.048 -0.102 0.000 1.274 843 H CB 1.439 31.135 29.762 -0.110 0.000 1.538 843 H HN 0.017 nan 8.280 nan 0.000 0.542 855 R N -1.224 119.362 120.500 0.142 0.000 3.753 855 R HA -0.298 4.068 4.340 0.044 0.000 0.472 855 R C -0.441 176.083 176.300 0.374 0.000 0.242 855 R CA 2.805 59.055 56.100 0.249 0.000 1.482 855 R CB -1.143 29.282 30.300 0.209 0.000 0.920 855 R HN 0.734 nan 8.270 nan 0.000 0.594 856 F N 0.840 120.837 119.950 0.078 0.000 2.818 856 F HA 0.366 4.920 4.527 0.045 0.000 0.369 856 F C -0.275 175.732 175.800 0.345 0.000 1.327 856 F CA -0.367 57.716 58.000 0.139 0.000 1.211 856 F CB 0.904 39.924 39.000 0.033 0.000 1.036 856 F HN 0.131 nan 8.300 nan 0.000 0.510 857 K N 3.603 124.259 120.400 0.426 0.000 2.296 857 K HA 0.343 4.690 4.320 0.044 0.000 0.257 857 K C -2.574 174.131 176.600 0.175 0.000 1.088 857 K CA -2.320 54.131 56.287 0.274 0.000 0.980 857 K CB 0.312 32.907 32.500 0.158 0.000 1.430 857 K HN -0.021 nan 8.250 nan 0.000 0.441 858 P HA 0.212 nan 4.420 nan 0.000 0.276 858 P C -0.612 176.488 177.300 -0.334 0.000 1.252 858 P CA -0.471 62.260 63.100 -0.615 0.000 0.802 858 P CB 0.989 31.913 31.700 -1.293 0.000 1.035 859 M N 0.679 120.066 119.600 -0.355 0.000 2.478 859 M HA 0.292 4.798 4.480 0.044 0.000 0.327 859 M C 0.383 176.576 176.300 -0.179 0.000 1.187 859 M CA -0.576 54.622 55.300 -0.169 0.000 1.022 859 M CB 1.218 33.765 32.600 -0.088 0.000 1.629 859 M HN 0.155 nan 8.290 nan 0.000 0.461 860 Q N 3.055 122.804 119.800 -0.085 0.000 2.331 860 Q HA 0.454 4.820 4.340 0.044 0.000 0.257 860 Q C -0.865 175.141 176.000 0.010 0.000 0.957 860 Q CA -0.029 55.739 55.803 -0.059 0.000 0.923 860 Q CB 1.217 29.940 28.738 -0.025 0.000 1.212 860 Q HN 0.541 nan 8.270 nan 0.000 0.443 861 R N 1.298 121.799 120.500 0.001 0.000 2.807 861 R HA 0.416 4.783 4.340 0.044 0.000 0.276 861 R C -0.848 175.463 176.300 0.019 0.000 0.979 861 R CA -0.986 55.148 56.100 0.055 0.000 0.928 861 R CB 1.612 31.944 30.300 0.054 0.000 1.191 861 R HN 0.535 nan 8.270 nan 0.000 0.471 862 H N 1.554 120.618 119.070 -0.009 0.000 2.541 862 H HA 0.384 4.967 4.556 0.045 0.000 0.316 862 H C -0.517 174.683 175.328 -0.213 0.000 1.043 862 H CA -0.273 55.684 56.048 -0.152 0.000 1.232 862 H CB 0.549 30.180 29.762 -0.219 0.000 1.406 862 H HN 0.275 nan 8.280 nan 0.000 0.469 863 L N 5.212 126.112 121.223 -0.538 0.000 2.357 863 L HA 0.330 4.697 4.340 0.044 0.000 0.273 863 L C -0.690 175.985 176.870 -0.326 0.000 1.080 863 L CA -0.545 54.052 54.840 -0.405 0.000 0.803 863 L CB 0.876 42.554 42.059 -0.636 0.000 1.174 863 L HN 0.616 nan 8.230 nan 0.000 0.443 864 F N 3.206 123.212 119.950 0.094 0.000 2.500 864 F HA 0.283 4.837 4.527 0.045 0.000 0.349 864 F C -0.160 175.701 175.800 0.102 0.000 1.127 864 F CA -0.509 57.552 58.000 0.103 0.000 0.998 864 F CB 1.535 40.599 39.000 0.106 0.000 1.237 864 F HN 0.226 nan 8.300 nan 0.000 0.439 865 L N 5.955 127.210 121.223 0.053 0.000 2.268 865 L HA 0.415 4.781 4.340 0.044 0.000 0.289 865 L C -0.682 176.068 176.870 -0.200 0.000 1.064 865 L CA 0.278 55.066 54.840 -0.087 0.000 0.824 865 L CB -0.353 41.385 42.059 -0.534 0.000 1.202 865 L HN 0.670 nan 8.230 nan 0.000 0.433 866 H N 2.371 121.457 119.070 0.027 0.000 2.760 866 H HA 0.275 4.857 4.556 0.044 0.000 0.301 866 H C 0.581 175.903 175.328 -0.011 0.000 1.498 866 H CA -0.374 55.679 56.048 0.008 0.000 1.525 866 H CB 1.122 30.901 29.762 0.027 0.000 1.771 866 H HN 0.541 nan 8.280 nan 0.000 0.827 867 E N 0.064 120.357 120.200 0.155 0.000 2.112 867 E HA -0.074 4.303 4.350 0.044 0.000 0.190 867 E C 0.944 177.584 176.600 0.067 0.000 0.979 867 E CA 0.849 57.289 56.400 0.067 0.000 0.814 867 E CB 0.271 30.000 29.700 0.050 0.000 0.762 867 E HN 0.375 nan 8.360 nan 0.000 0.460 868 K N -0.825 119.629 120.400 0.091 0.000 2.354 868 K HA 0.258 4.605 4.320 0.044 0.000 0.194 868 K C 0.216 176.878 176.600 0.104 0.000 1.045 868 K CA 0.097 56.429 56.287 0.074 0.000 1.026 868 K CB 1.480 34.010 32.500 0.049 0.000 0.866 868 K HN -0.041 nan 8.250 nan 0.000 0.530 869 A N 0.244 123.152 122.820 0.146 0.000 2.524 869 A HA 0.645 4.992 4.320 0.044 0.000 0.303 869 A C -1.609 176.124 177.584 0.247 0.000 1.195 869 A CA -0.579 51.568 52.037 0.183 0.000 0.651 869 A CB 1.505 20.603 19.000 0.165 0.000 1.323 869 A HN -0.125 nan 8.150 nan 0.000 0.479 870 V N 0.859 120.948 119.914 0.291 0.000 2.488 870 V HA 0.410 4.557 4.120 0.044 0.000 0.293 870 V C -1.341 175.017 176.094 0.440 0.000 1.027 870 V CA -0.261 62.250 62.300 0.352 0.000 0.862 870 V CB 1.088 33.127 31.823 0.361 0.000 1.008 870 V HN 0.657 nan 8.190 nan 0.000 0.428 871 L N 5.079 126.571 121.223 0.448 0.000 2.350 871 L HA 0.573 4.939 4.340 0.044 0.000 0.275 871 L C -0.437 176.732 176.870 0.497 0.000 1.099 871 L CA 0.257 55.400 54.840 0.504 0.000 0.808 871 L CB 0.762 43.044 42.059 0.372 0.000 1.149 871 L HN 0.406 nan 8.230 nan 0.000 0.442 872 F N 1.353 121.426 119.950 0.206 0.000 2.467 872 F HA 0.547 5.100 4.527 0.044 0.000 0.336 872 F C -0.029 175.864 175.800 0.155 0.000 1.123 872 F CA -0.465 57.613 58.000 0.130 0.000 0.964 872 F CB 1.558 40.556 39.000 -0.003 0.000 1.136 872 F HN 0.373 nan 8.300 nan 0.000 0.447 873 C N 2.299 121.806 119.300 0.344 0.000 2.971 873 C HA 0.536 5.022 4.460 0.044 0.000 0.310 873 C C -0.537 174.646 174.990 0.323 0.000 1.285 873 C CA -1.355 57.874 59.018 0.350 0.000 1.593 873 C CB 2.248 30.265 27.740 0.462 0.000 2.076 873 C HN 0.742 nan 8.230 nan 0.000 0.472 874 K N 1.291 121.868 120.400 0.295 0.000 2.244 874 K HA 0.348 4.695 4.320 0.044 0.000 0.260 874 K C -0.564 176.205 176.600 0.281 0.000 0.951 874 K CA -0.372 56.059 56.287 0.239 0.000 0.826 874 K CB 0.874 33.461 32.500 0.145 0.000 1.108 874 K HN 0.650 nan 8.250 nan 0.000 0.433 875 K N 4.095 124.655 120.400 0.266 0.000 2.349 875 K HA 0.062 4.408 4.320 0.044 0.000 0.289 875 K C -0.227 176.370 176.600 -0.005 0.000 1.064 875 K CA -0.281 56.072 56.287 0.110 0.000 0.947 875 K CB 0.609 33.182 32.500 0.120 0.000 1.007 875 K HN 0.506 nan 8.250 nan 0.000 0.478 876 R N 2.994 123.447 120.500 -0.078 0.000 2.522 876 R HA -0.088 4.278 4.340 0.044 0.000 0.284 876 R C 0.071 176.335 176.300 -0.059 0.000 1.032 876 R CA -0.005 56.064 56.100 -0.052 0.000 1.049 876 R CB 0.487 30.748 30.300 -0.065 0.000 0.956 876 R HN 0.647 nan 8.270 nan 0.000 0.422 888 S N 0.671 116.053 115.700 -0.530 0.000 2.569 888 S HA 0.861 5.358 4.470 0.044 0.000 0.280 888 S C -1.714 172.490 174.600 -0.660 0.000 1.111 888 S CA -0.501 57.433 58.200 -0.444 0.000 0.887 888 S CB 0.840 63.932 63.200 -0.179 0.000 1.095 888 S HN 0.357 nan 8.310 nan 0.000 0.476 889 Y N 0.618 120.959 120.300 0.068 0.000 2.442 889 Y HA 0.536 5.112 4.550 0.043 0.000 0.344 889 Y C 0.183 176.154 175.900 0.118 0.000 0.976 889 Y CA -0.830 57.338 58.100 0.114 0.000 1.040 889 Y CB 1.967 40.550 38.460 0.205 0.000 1.228 889 Y HN 0.493 nan 8.280 nan 0.000 0.451 890 S N 2.723 118.582 115.700 0.266 0.000 2.438 890 S HA 0.261 4.758 4.470 0.044 0.000 0.293 890 S C -0.894 173.872 174.600 0.277 0.000 1.141 890 S CA -0.535 57.798 58.200 0.222 0.000 1.080 890 S CB -0.050 63.240 63.200 0.150 0.000 0.978 890 S HN 0.524 nan 8.310 nan 0.000 0.479 891 Y N 5.421 125.820 120.300 0.165 0.000 2.702 891 Y HA 0.159 4.736 4.550 0.045 0.000 0.336 891 Y C 0.984 176.992 175.900 0.179 0.000 1.235 891 Y CA 0.710 58.921 58.100 0.185 0.000 1.492 891 Y CB 0.584 39.180 38.460 0.227 0.000 1.308 891 Y HN 0.644 nan 8.280 nan 0.000 0.589 892 K N 3.107 123.233 120.400 -0.457 0.000 2.354 892 K HA 0.132 4.478 4.320 0.044 0.000 0.210 892 K C -0.635 175.517 176.600 -0.748 0.000 1.184 892 K CA 0.804 56.847 56.287 -0.406 0.000 0.880 892 K CB 0.275 32.729 32.500 -0.077 0.000 1.328 892 K HN 0.907 nan 8.250 nan 0.000 0.466 893 Q N -1.016 118.354 119.800 -0.716 0.000 2.633 893 Q HA 0.503 4.870 4.340 0.044 0.000 0.289 893 Q C -1.212 174.762 176.000 -0.044 0.000 0.940 893 Q CA -0.722 54.801 55.803 -0.467 0.000 0.785 893 Q CB 1.537 30.112 28.738 -0.271 0.000 1.467 893 Q HN -0.168 nan 8.270 nan 0.000 0.401 894 S N 0.252 116.039 115.700 0.145 0.000 2.704 894 S HA 0.724 5.220 4.470 0.044 0.000 0.305 894 S C -0.899 173.704 174.600 0.004 0.000 1.107 894 S CA -0.840 57.499 58.200 0.231 0.000 0.993 894 S CB 0.794 64.196 63.200 0.338 0.000 1.110 894 S HN 0.466 nan 8.310 nan 0.000 0.534 895 L N 2.300 123.563 121.223 0.068 0.000 2.485 895 L HA 0.388 4.754 4.340 0.044 0.000 0.260 895 L C -0.155 176.810 176.870 0.159 0.000 0.998 895 L CA -0.366 54.467 54.840 -0.012 0.000 0.883 895 L CB 1.151 43.282 42.059 0.120 0.000 1.196 895 L HN 0.704 nan 8.230 nan 0.000 0.443 896 N N 2.304 121.048 118.700 0.074 0.000 2.365 896 N HA -0.078 4.688 4.740 0.044 0.000 0.265 896 N C 0.906 176.578 175.510 0.270 0.000 1.288 896 N CA -0.372 52.766 53.050 0.146 0.000 0.869 896 N CB 0.641 39.184 38.487 0.093 0.000 1.071 896 N HN 0.514 nan 8.380 nan 0.000 0.480 897 M N 3.114 122.821 119.600 0.178 0.000 2.804 897 M HA -0.011 4.495 4.480 0.044 0.000 0.208 897 M C -0.461 175.882 176.300 0.071 0.000 1.109 897 M CA 0.428 55.803 55.300 0.125 0.000 1.029 897 M CB -1.058 31.591 32.600 0.081 0.000 1.806 897 M HN 0.423 nan 8.290 nan 0.000 0.491 898 T N -3.197 111.428 114.554 0.119 0.000 2.912 898 T HA 0.747 5.124 4.350 0.044 0.000 0.288 898 T C 0.695 175.428 174.700 0.055 0.000 1.030 898 T CA -0.566 61.572 62.100 0.063 0.000 1.020 898 T CB 1.672 70.582 68.868 0.070 0.000 1.056 898 T HN 0.355 nan 8.240 nan 0.000 0.480 899 A N 0.215 123.031 122.820 -0.006 0.000 2.816 899 A HA -0.109 4.237 4.320 0.044 0.000 0.270 899 A C 0.518 177.998 177.584 -0.173 0.000 1.413 899 A CA 0.636 52.658 52.037 -0.024 0.000 0.866 899 A CB -2.327 16.715 19.000 0.069 0.000 1.032 899 A HN 1.217 nan 8.150 nan 0.000 0.642 900 V N -0.254 119.481 119.914 -0.298 0.000 2.649 900 V HA 0.611 4.757 4.120 0.044 0.000 0.292 900 V C 0.912 176.595 176.094 -0.685 0.000 1.055 900 V CA 0.608 62.539 62.300 -0.615 0.000 1.023 900 V CB 1.584 33.094 31.823 -0.523 0.000 0.992 900 V HN 1.320 nan 8.190 nan 0.000 0.480 901 G N 6.484 114.555 108.800 -1.215 0.000 2.544 901 G HA2 0.611 4.598 3.960 0.044 0.000 0.313 901 G HA3 0.611 4.598 3.960 0.044 0.000 0.313 901 G C -1.072 172.644 174.900 -1.972 0.000 1.316 901 G CA -0.457 43.501 45.100 -1.904 0.000 0.944 901 G HN 0.510 nan 8.290 nan 0.000 0.489 902 I N 0.922 120.993 120.570 -0.832 0.000 2.750 902 I HA 0.561 4.758 4.170 0.044 0.000 0.308 902 I C -0.116 176.096 176.117 0.158 0.000 1.016 902 I CA -0.627 60.496 61.300 -0.294 0.000 1.098 902 I CB 2.496 40.412 38.000 -0.139 0.000 1.279 902 I HN 0.303 nan 8.210 nan 0.000 0.454 903 T N 3.664 118.406 114.554 0.313 0.000 3.068 903 T HA 0.154 4.531 4.350 0.044 0.000 0.364 903 T C 0.909 175.759 174.700 0.249 0.000 1.161 903 T CA -0.360 61.941 62.100 0.335 0.000 1.155 903 T CB 0.448 69.547 68.868 0.384 0.000 1.060 903 T HN 0.614 nan 8.240 nan 0.000 0.513 904 E N 2.692 122.991 120.200 0.165 0.000 2.333 904 E HA -0.122 4.255 4.350 0.044 0.000 0.200 904 E C 0.296 176.984 176.600 0.147 0.000 1.010 904 E CA 0.934 57.408 56.400 0.124 0.000 0.841 904 E CB 0.206 29.944 29.700 0.063 0.000 0.757 904 E HN 0.573 nan 8.360 nan 0.000 0.508 905 N N -0.809 117.979 118.700 0.147 0.000 2.493 905 N HA 0.169 4.936 4.740 0.044 0.000 0.279 905 N C -1.627 173.943 175.510 0.099 0.000 1.082 905 N CA -0.523 52.600 53.050 0.122 0.000 0.963 905 N CB 2.132 40.670 38.487 0.085 0.000 1.627 905 N HN -0.021 nan 8.380 nan 0.000 0.499 906 V N 0.529 120.495 119.914 0.087 0.000 2.881 906 V HA 0.685 4.832 4.120 0.044 0.000 0.316 906 V C -0.718 175.391 176.094 0.026 0.000 1.070 906 V CA -0.709 61.618 62.300 0.045 0.000 0.976 906 V CB 1.793 33.629 31.823 0.023 0.000 1.038 906 V HN 0.444 nan 8.190 nan 0.000 0.446 907 K N 2.331 122.733 120.400 0.004 0.000 2.258 907 K HA 0.769 5.115 4.320 0.044 0.000 0.284 907 K C 0.552 177.144 176.600 -0.012 0.000 1.051 907 K CA 0.051 56.338 56.287 0.001 0.000 0.923 907 K CB 0.578 33.075 32.500 -0.004 0.000 1.046 907 K HN 1.622 nan 8.250 nan 0.000 0.474 908 G N 2.186 110.986 108.800 -0.000 0.000 3.709 908 G HA2 -0.138 3.849 3.960 0.044 0.000 0.196 908 G HA3 -0.138 3.849 3.960 0.044 0.000 0.196 908 G C -1.282 173.627 174.900 0.013 0.000 1.177 908 G CA 0.155 45.254 45.100 -0.003 0.000 0.906 908 G HN 0.784 nan 8.290 nan 0.000 0.416 909 D N -0.125 120.288 120.400 0.021 0.000 2.812 909 D HA 0.371 5.037 4.640 0.044 0.000 0.210 909 D C 0.746 177.083 176.300 0.061 0.000 1.260 909 D CA 0.367 54.392 54.000 0.042 0.000 0.817 909 D CB 0.346 41.177 40.800 0.051 0.000 1.694 909 D HN 0.353 nan 8.370 nan 0.000 0.530 910 T N -1.193 113.400 114.554 0.065 0.000 3.052 910 T HA -0.194 4.183 4.350 0.044 0.000 0.270 910 T C 1.180 175.949 174.700 0.114 0.000 1.147 910 T CA 0.922 63.070 62.100 0.080 0.000 1.089 910 T CB -0.266 68.641 68.868 0.066 0.000 0.875 910 T HN 0.592 nan 8.240 nan 0.000 0.541 911 K N 0.803 121.274 120.400 0.120 0.000 2.374 911 K HA 0.220 4.567 4.320 0.044 0.000 0.196 911 K C 0.248 176.963 176.600 0.191 0.000 1.023 911 K CA -0.116 56.268 56.287 0.162 0.000 1.103 911 K CB 0.368 32.948 32.500 0.133 0.000 0.848 911 K HN 0.222 nan 8.250 nan 0.000 0.528 912 K N 1.295 121.783 120.400 0.148 0.000 2.182 912 K HA 0.365 4.712 4.320 0.044 0.000 0.262 912 K C -0.890 175.812 176.600 0.170 0.000 0.957 912 K CA -0.807 55.532 56.287 0.088 0.000 0.842 912 K CB 1.032 33.550 32.500 0.030 0.000 1.099 912 K HN 0.051 nan 8.250 nan 0.000 0.438 913 F N -0.473 119.525 119.950 0.080 0.000 2.685 913 F HA 0.526 5.080 4.527 0.044 0.000 0.315 913 F C -1.320 174.542 175.800 0.104 0.000 1.126 913 F CA -1.156 56.891 58.000 0.079 0.000 0.950 913 F CB 1.374 40.410 39.000 0.059 0.000 1.360 913 F HN 0.513 nan 8.300 nan 0.000 0.469 914 E N 1.518 121.906 120.200 0.313 0.000 2.331 914 E HA 0.631 5.008 4.350 0.044 0.000 0.275 914 E C -1.897 174.930 176.600 0.377 0.000 0.895 914 E CA -0.902 55.634 56.400 0.226 0.000 0.753 914 E CB 2.845 32.689 29.700 0.241 0.000 1.216 914 E HN 0.738 nan 8.360 nan 0.000 0.434 915 I N 3.435 124.204 120.570 0.332 0.000 2.354 915 I HA 0.482 4.679 4.170 0.044 0.000 0.292 915 I C -0.409 175.942 176.117 0.391 0.000 0.989 915 I CA -0.652 60.789 61.300 0.236 0.000 1.188 915 I CB 0.631 38.796 38.000 0.274 0.000 1.342 915 I HN 0.506 nan 8.210 nan 0.000 0.457 916 W N 4.899 126.273 121.300 0.125 0.000 3.083 916 W HA 0.551 5.238 4.660 0.045 0.000 0.333 916 W C -2.339 174.117 176.519 -0.105 0.000 1.217 916 W CA -1.029 56.406 57.345 0.149 0.000 1.170 916 W CB 0.549 30.072 29.460 0.104 0.000 1.437 916 W HN 0.250 nan 8.180 nan 0.000 0.557 917 Y N 1.506 122.072 120.300 0.443 0.000 2.487 917 Y HA 0.259 4.836 4.550 0.044 0.000 0.337 917 Y C 1.109 177.200 175.900 0.318 0.000 1.076 917 Y CA 0.056 58.322 58.100 0.277 0.000 1.115 917 Y CB 1.395 39.955 38.460 0.168 0.000 1.235 917 Y HN 0.749 nan 8.280 nan 0.000 0.468 918 N N -0.085 118.831 118.700 0.360 0.000 1.243 918 N HA -0.349 4.417 4.740 0.044 0.000 0.121 918 N C 0.399 176.088 175.510 0.298 0.000 0.850 918 N CA 0.746 53.956 53.050 0.267 0.000 0.883 918 N CB -0.953 37.645 38.487 0.185 0.000 1.027 918 N HN 0.727 nan 8.380 nan 0.000 0.616 919 A N 0.530 123.444 122.820 0.156 0.000 2.235 919 A HA 0.183 4.529 4.320 0.044 0.000 0.208 919 A C 0.832 178.375 177.584 -0.068 0.000 1.172 919 A CA 1.504 53.579 52.037 0.063 0.000 0.786 919 A CB -0.349 18.663 19.000 0.021 0.000 0.804 919 A HN 0.560 nan 8.150 nan 0.000 0.479 920 R N -1.650 118.852 120.500 0.003 0.000 3.353 920 R HA -0.086 4.281 4.340 0.044 0.000 0.457 920 R C 0.437 176.706 176.300 -0.052 0.000 0.984 920 R CA 0.755 56.785 56.100 -0.118 0.000 1.027 920 R CB -1.772 28.257 30.300 -0.452 0.000 1.813 920 R HN 0.720 nan 8.270 nan 0.000 0.484 921 E N 1.104 121.301 120.200 -0.005 0.000 2.481 921 E HA -0.048 4.328 4.350 0.044 0.000 0.195 921 E C 0.271 176.826 176.600 -0.076 0.000 1.047 921 E CA 0.529 56.913 56.400 -0.027 0.000 0.867 921 E CB 0.352 30.040 29.700 -0.020 0.000 0.858 921 E HN 0.512 nan 8.360 nan 0.000 0.513 922 E N 0.718 120.891 120.200 -0.044 0.000 2.241 922 E HA 0.443 4.820 4.350 0.044 0.000 0.263 922 E C -1.727 174.943 176.600 0.117 0.000 0.882 922 E CA -0.627 55.649 56.400 -0.206 0.000 0.769 922 E CB 1.912 31.564 29.700 -0.079 0.000 1.185 922 E HN -0.105 nan 8.360 nan 0.000 0.415 923 V N 4.512 124.505 119.914 0.132 0.000 2.932 923 V HA 0.403 4.550 4.120 0.044 0.000 0.307 923 V C -1.577 174.473 176.094 -0.073 0.000 1.147 923 V CA -0.799 61.629 62.300 0.213 0.000 0.951 923 V CB 1.769 33.672 31.823 0.135 0.000 1.031 923 V HN 0.614 nan 8.190 nan 0.000 0.426 924 Y N 3.906 124.392 120.300 0.310 0.000 2.361 924 Y HA 0.721 5.298 4.550 0.045 0.000 0.337 924 Y C -0.374 175.611 175.900 0.141 0.000 0.965 924 Y CA -0.844 57.380 58.100 0.206 0.000 1.091 924 Y CB 1.870 40.458 38.460 0.213 0.000 1.182 924 Y HN 0.445 nan 8.280 nan 0.000 0.450 925 I N 5.227 125.924 120.570 0.211 0.000 2.330 925 I HA 0.327 4.524 4.170 0.044 0.000 0.289 925 I C -0.787 175.396 176.117 0.110 0.000 1.001 925 I CA -0.511 60.870 61.300 0.135 0.000 1.193 925 I CB 0.451 38.542 38.000 0.152 0.000 1.345 925 I HN 0.334 nan 8.210 nan 0.000 0.461 926 I N 5.502 125.928 120.570 -0.241 0.000 2.377 926 I HA 0.380 4.577 4.170 0.044 0.000 0.293 926 I C 0.061 175.951 176.117 -0.377 0.000 0.987 926 I CA -0.407 60.630 61.300 -0.438 0.000 1.185 926 I CB 1.419 38.851 38.000 -0.947 0.000 1.341 926 I HN 0.538 nan 8.210 nan 0.000 0.455 927 Q N 5.186 124.970 119.800 -0.027 0.000 2.347 927 Q HA 0.773 5.139 4.340 0.044 0.000 0.262 927 Q C -0.832 175.305 176.000 0.228 0.000 0.980 927 Q CA -0.774 55.116 55.803 0.146 0.000 0.867 927 Q CB 1.545 30.499 28.738 0.360 0.000 1.242 927 Q HN 0.831 nan 8.270 nan 0.000 0.453 928 A N 4.994 127.995 122.820 0.301 0.000 2.304 928 A HA 0.434 4.780 4.320 0.044 0.000 0.271 928 A C -1.790 175.823 177.584 0.048 0.000 1.091 928 A CA -1.256 50.979 52.037 0.330 0.000 0.812 928 A CB 0.100 19.364 19.000 0.439 0.000 1.056 928 A HN 0.772 nan 8.150 nan 0.000 0.489 929 P HA 0.005 nan 4.420 nan 0.000 0.234 929 P C 0.233 177.520 177.300 -0.022 0.000 1.167 929 P CA 1.537 64.577 63.100 -0.100 0.000 0.763 929 P CB -0.156 31.430 31.700 -0.189 0.000 0.835 930 T N -6.222 108.343 114.554 0.019 0.000 2.957 930 T HA 0.346 4.723 4.350 0.044 0.000 0.336 930 T C -2.958 171.794 174.700 0.088 0.000 1.462 930 T CA -1.593 60.534 62.100 0.045 0.000 1.073 930 T CB 1.823 70.707 68.868 0.026 0.000 1.319 930 T HN -0.397 nan 8.240 nan 0.000 0.485 931 P HA 0.014 nan 4.420 nan 0.000 0.222 931 P C 0.933 178.291 177.300 0.095 0.000 1.147 931 P CA 0.914 64.074 63.100 0.101 0.000 0.790 931 P CB 0.171 31.917 31.700 0.076 0.000 0.780 932 E N -0.439 119.806 120.200 0.075 0.000 2.016 932 E HA -0.114 4.263 4.350 0.044 0.000 0.190 932 E C 1.944 178.602 176.600 0.096 0.000 0.985 932 E CA 0.929 57.368 56.400 0.065 0.000 0.802 932 E CB -1.177 28.549 29.700 0.044 0.000 0.762 932 E HN 0.171 nan 8.360 nan 0.000 0.448 933 I N 1.421 122.061 120.570 0.116 0.000 2.087 933 I HA -0.405 3.791 4.170 0.044 0.000 0.240 933 I C 2.487 178.778 176.117 0.291 0.000 1.054 933 I CA 1.674 63.093 61.300 0.198 0.000 1.311 933 I CB -0.379 37.708 38.000 0.144 0.000 1.024 933 I HN 0.100 nan 8.210 nan 0.000 0.402 934 K N 1.156 121.723 120.400 0.278 0.000 2.077 934 K HA -0.332 4.015 4.320 0.044 0.000 0.213 934 K C 2.111 178.758 176.600 0.078 0.000 1.051 934 K CA 2.101 58.555 56.287 0.279 0.000 0.929 934 K CB -0.301 32.405 32.500 0.343 0.000 0.715 934 K HN 0.369 nan 8.250 nan 0.000 0.451 935 A N 1.105 123.974 122.820 0.081 0.000 1.849 935 A HA -0.200 4.146 4.320 0.044 0.000 0.217 935 A C 2.444 180.023 177.584 -0.009 0.000 1.202 935 A CA 2.700 54.748 52.037 0.018 0.000 0.629 935 A CB -1.300 17.718 19.000 0.029 0.000 0.834 935 A HN 0.590 nan 8.150 nan 0.000 0.447 936 A N -1.641 121.200 122.820 0.036 0.000 1.884 936 A HA -0.243 4.104 4.320 0.044 0.000 0.219 936 A C 1.979 179.524 177.584 -0.066 0.000 1.197 936 A CA 1.888 53.919 52.037 -0.011 0.000 0.637 936 A CB -1.142 17.868 19.000 0.016 0.000 0.827 936 A HN 0.754 nan 8.150 nan 0.000 0.450 937 W N -0.212 120.988 121.300 -0.166 0.000 2.333 937 W HA -0.166 4.520 4.660 0.044 0.000 0.316 937 W C 2.474 178.747 176.519 -0.410 0.000 1.215 937 W CA 1.975 59.161 57.345 -0.265 0.000 1.278 937 W CB -0.979 28.306 29.460 -0.291 0.000 1.154 937 W HN 0.148 nan 8.180 nan 0.000 0.486 938 V N 0.757 120.460 119.914 -0.350 0.000 2.332 938 V HA -0.388 3.759 4.120 0.044 0.000 0.248 938 V C 2.319 178.291 176.094 -0.203 0.000 1.055 938 V CA 2.256 64.321 62.300 -0.392 0.000 1.038 938 V CB -1.228 30.377 31.823 -0.364 0.000 0.651 938 V HN 0.369 nan 8.190 nan 0.000 0.450 939 N N 0.417 119.024 118.700 -0.154 0.000 2.058 939 N HA -0.244 4.523 4.740 0.044 0.000 0.191 939 N C 1.973 177.400 175.510 -0.139 0.000 1.037 939 N CA 2.024 55.002 53.050 -0.120 0.000 0.848 939 N CB -0.074 38.356 38.487 -0.094 0.000 1.021 939 N HN 0.490 nan 8.380 nan 0.000 0.422 940 E N 0.729 120.819 120.200 -0.184 0.000 2.209 940 E HA -0.024 4.352 4.350 0.044 0.000 0.196 940 E C 2.034 178.522 176.600 -0.187 0.000 0.993 940 E CA 0.676 56.947 56.400 -0.214 0.000 0.819 940 E CB -0.216 29.279 29.700 -0.341 0.000 0.745 940 E HN 0.517 nan 8.360 nan 0.000 0.477 941 I N -0.082 120.385 120.570 -0.172 0.000 2.286 941 I HA -0.217 3.980 4.170 0.044 0.000 0.245 941 I C 2.275 178.327 176.117 -0.108 0.000 1.104 941 I CA 0.553 61.778 61.300 -0.126 0.000 1.397 941 I CB -0.203 37.733 38.000 -0.106 0.000 1.072 941 I HN 0.041 nan 8.210 nan 0.000 0.417 942 R N 1.513 121.947 120.500 -0.109 0.000 2.094 942 R HA -0.194 4.173 4.340 0.044 0.000 0.239 942 R C 2.159 178.412 176.300 -0.078 0.000 1.137 942 R CA 1.512 57.559 56.100 -0.089 0.000 0.943 942 R CB -0.822 29.431 30.300 -0.078 0.000 0.850 942 R HN 0.422 nan 8.270 nan 0.000 0.433 943 K N 0.236 120.586 120.400 -0.083 0.000 2.044 943 K HA -0.125 4.222 4.320 0.044 0.000 0.210 943 K C 2.204 178.765 176.600 -0.066 0.000 1.049 943 K CA 1.709 57.952 56.287 -0.073 0.000 0.927 943 K CB -0.353 32.097 32.500 -0.083 0.000 0.713 943 K HN -0.027 nan 8.250 nan 0.000 0.443 944 V N 1.551 121.421 119.914 -0.074 0.000 2.261 944 V HA -0.244 3.903 4.120 0.044 0.000 0.246 944 V C 2.223 178.289 176.094 -0.047 0.000 1.047 944 V CA 1.490 63.756 62.300 -0.057 0.000 1.015 944 V CB -0.457 31.333 31.823 -0.055 0.000 0.642 944 V HN 0.211 nan 8.190 nan 0.000 0.446 945 L N 0.037 121.225 121.223 -0.058 0.000 2.046 945 L HA -0.155 4.211 4.340 0.044 0.000 0.208 945 L C 2.634 179.475 176.870 -0.048 0.000 1.077 945 L CA 2.319 57.124 54.840 -0.058 0.000 0.747 945 L CB -2.173 39.838 42.059 -0.081 0.000 0.896 945 L HN 0.369 nan 8.230 nan 0.000 0.432 946 T N -0.978 113.546 114.554 -0.049 0.000 2.665 946 T HA -0.224 4.152 4.350 0.044 0.000 0.268 946 T C 2.196 176.876 174.700 -0.034 0.000 1.035 946 T CA 1.878 63.953 62.100 -0.041 0.000 1.151 946 T CB -0.237 68.606 68.868 -0.041 0.000 0.862 946 T HN 0.394 nan 8.240 nan 0.000 0.438 947 S N 0.288 115.967 115.700 -0.035 0.000 2.345 947 S HA -0.148 4.348 4.470 0.044 0.000 0.219 947 S C 2.203 176.788 174.600 -0.024 0.000 1.031 947 S CA 1.456 59.638 58.200 -0.029 0.000 0.984 947 S CB -0.403 62.779 63.200 -0.029 0.000 0.874 947 S HN 0.294 nan 8.310 nan 0.000 0.451 948 Q N 1.018 120.804 119.800 -0.024 0.000 2.112 948 Q HA -0.042 4.325 4.340 0.044 0.000 0.206 948 Q C 2.026 178.014 176.000 -0.020 0.000 0.987 948 Q CA 1.812 57.604 55.803 -0.017 0.000 0.858 948 Q CB -0.732 27.998 28.738 -0.014 0.000 0.905 948 Q HN 0.639 nan 8.270 nan 0.000 0.420 949 L N -0.127 121.081 121.223 -0.026 0.000 1.932 949 L HA -0.231 4.136 4.340 0.044 0.000 0.217 949 L C 2.024 178.879 176.870 -0.025 0.000 1.077 949 L CA 1.627 56.452 54.840 -0.026 0.000 0.765 949 L CB -0.417 41.624 42.059 -0.029 0.000 0.888 949 L HN 0.290 nan 8.230 nan 0.000 0.433 950 Q N -0.296 119.488 119.800 -0.026 0.000 2.541 950 Q HA -0.060 4.307 4.340 0.044 0.000 0.216 950 Q C 0.735 176.718 176.000 -0.030 0.000 0.968 950 Q CA 0.322 56.110 55.803 -0.026 0.000 0.989 950 Q CB -0.073 28.651 28.738 -0.023 0.000 0.991 950 Q HN 0.462 nan 8.270 nan 0.000 0.549 951 A N -1.312 121.490 122.820 -0.030 0.000 2.610 951 A HA 0.199 4.546 4.320 0.044 0.000 0.286 951 A C 0.817 178.374 177.584 -0.045 0.000 1.306 951 A CA -0.338 51.679 52.037 -0.033 0.000 0.942 951 A CB 0.058 19.044 19.000 -0.023 0.000 1.112 951 A HN 0.477 nan 8.150 nan 0.000 0.527 952 C N -2.838 116.432 119.300 -0.049 0.000 4.130 952 C HA 0.138 4.625 4.460 0.044 0.000 0.542 952 C C 2.080 177.035 174.990 -0.059 0.000 1.142 952 C CA 0.277 59.260 59.018 -0.058 0.000 2.532 952 C CB -0.315 27.403 27.740 -0.037 0.000 3.521 952 C HN 0.667 nan 8.230 nan 0.000 0.430 953 R N 3.326 123.801 120.500 -0.041 0.000 2.159 953 R HA -0.198 4.169 4.340 0.044 0.000 0.252 953 R C 1.485 177.763 176.300 -0.037 0.000 1.144 953 R CA 2.914 58.995 56.100 -0.032 0.000 0.961 953 R CB -0.433 29.852 30.300 -0.024 0.000 0.877 953 R HN 0.677 nan 8.270 nan 0.000 0.444 954 E N -0.724 119.447 120.200 -0.048 0.000 2.558 954 E HA 0.198 4.574 4.350 0.044 0.000 0.205 954 E C -0.851 175.678 176.600 -0.118 0.000 1.006 954 E CA 0.443 56.814 56.400 -0.047 0.000 0.961 954 E CB 0.382 30.070 29.700 -0.021 0.000 1.044 954 E HN 0.322 nan 8.360 nan 0.000 0.465 955 A N 0.980 123.701 122.820 -0.164 0.000 3.159 955 A HA 0.496 4.843 4.320 0.044 0.000 0.330 955 A C 0.418 177.851 177.584 -0.251 0.000 1.032 955 A CA -0.073 51.777 52.037 -0.311 0.000 0.841 955 A CB 0.009 18.883 19.000 -0.210 0.000 1.093 955 A HN 0.220 nan 8.150 nan 0.000 0.478 956 S N -0.879 114.685 115.700 -0.226 0.000 2.551 956 S HA 0.004 4.500 4.470 0.044 0.000 0.276 956 S C 0.851 175.439 174.600 -0.019 0.000 1.051 956 S CA -0.017 58.124 58.200 -0.097 0.000 1.377 956 S CB -0.343 62.828 63.200 -0.049 0.000 1.208 956 S HN 0.341 nan 8.310 nan 0.000 0.656 957 Q N 1.474 121.291 119.800 0.028 0.000 2.482 957 Q HA 0.310 4.677 4.340 0.044 0.000 0.209 957 Q C 0.266 176.473 176.000 0.345 0.000 0.961 957 Q CA 0.716 56.632 55.803 0.189 0.000 0.945 957 Q CB -0.189 28.686 28.738 0.229 0.000 1.012 957 Q HN 0.790 nan 8.270 nan 0.000 0.515 958 H N 0.000 119.072 119.070 0.003 0.000 2.539 958 H HA 0.000 4.583 4.556 0.044 0.000 0.296 958 H CA 0.000 56.050 56.048 0.003 0.000 1.023 958 H CB 0.000 29.764 29.762 0.003 0.000 1.292 958 H HN 0.000 nan 8.280 nan 0.000 0.496