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 3g8o_1_A DATA FIRST_RESID 682 DATA SEQUENCE QLIPPLINLL MSIEPDVIYA GHDNTKXDTS SSLLTSLNQL GERQLLSVVK DATA SEQUENCE WSKSLPGFRN LHIDDQITLI QYSWMSLMVF GLGWRSYKHV SGQMLYFAPD DATA SEQUENCE LILNEQRMKE SSFYSLCLTM WQIPQEFVKL QVSQEEFLCM KVLLLLNTIP DATA SEQUENCE LEGLRSQTQF EEMRSSYIRE LIKAIGLRQK GVVSSSQRFY QLTKLLDNLH DATA SEQUENCE DLVKQLHLYC LNTFIQSRAL SVEFPEMMSE VIAAQLPKIL AGMVKPLLFH DATA SEQUENCE K 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 682 Q HA 0.000 nan 4.340 nan 0.000 0.214 682 Q C 0.000 176.003 176.000 0.005 0.000 1.003 682 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 682 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 683 L N 0.662 121.889 121.223 0.006 0.000 2.376 683 L HA 0.590 4.933 4.340 0.005 0.000 0.219 683 L C 1.566 178.441 176.870 0.008 0.000 1.133 683 L CA 1.254 56.098 54.840 0.007 0.000 0.816 683 L CB -0.805 41.258 42.059 0.008 0.000 0.933 683 L HN 0.579 nan 8.230 nan 0.000 0.449 684 I N 1.226 121.801 120.570 0.010 0.000 2.325 684 I HA 0.333 4.506 4.170 0.005 0.000 0.291 684 I C -2.036 174.087 176.117 0.009 0.000 1.019 684 I CA -1.955 59.352 61.300 0.012 0.000 1.302 684 I CB 1.222 39.232 38.000 0.015 0.000 1.401 684 I HN 0.125 nan 8.210 nan 0.000 0.485 685 P HA 0.063 nan 4.420 nan 0.000 0.265 685 P C -2.037 175.264 177.300 0.001 0.000 1.193 685 P CA -0.869 62.231 63.100 -0.000 0.000 0.765 685 P CB 0.039 31.737 31.700 -0.004 0.000 0.823 686 P HA -0.193 nan 4.420 nan 0.000 0.216 686 P C 1.394 178.695 177.300 0.002 0.000 1.153 686 P CA 0.823 63.923 63.100 0.000 0.000 0.858 686 P CB -0.126 31.571 31.700 -0.006 0.000 0.789 687 L N -0.792 120.423 121.223 -0.012 0.000 2.083 687 L HA -0.118 4.225 4.340 0.005 0.000 0.209 687 L C 2.180 179.068 176.870 0.030 0.000 1.083 687 L CA 1.706 56.539 54.840 -0.011 0.000 0.752 687 L CB -1.187 40.828 42.059 -0.074 0.000 0.899 687 L HN -0.110 nan 8.230 nan 0.000 0.433 688 I N -0.398 120.188 120.570 0.027 0.000 2.315 688 I HA -0.266 3.907 4.170 0.005 0.000 0.248 688 I C 2.203 178.348 176.117 0.046 0.000 1.117 688 I CA 1.420 62.747 61.300 0.044 0.000 1.404 688 I CB -0.414 37.605 38.000 0.032 0.000 1.071 688 I HN 0.427 nan 8.210 nan 0.000 0.419 689 N N 1.444 120.165 118.700 0.035 0.000 2.166 689 N HA -0.202 4.542 4.740 0.005 0.000 0.186 689 N C 1.934 177.472 175.510 0.047 0.000 1.019 689 N CA 1.081 54.153 53.050 0.036 0.000 0.856 689 N CB -0.129 38.374 38.487 0.027 0.000 0.993 689 N HN 0.316 nan 8.380 nan 0.000 0.426 690 L N 0.045 121.297 121.223 0.048 0.000 2.027 690 L HA -0.071 4.272 4.340 0.005 0.000 0.206 690 L C 1.971 178.892 176.870 0.085 0.000 1.074 690 L CA 1.034 55.908 54.840 0.057 0.000 0.745 690 L CB -0.258 41.829 42.059 0.047 0.000 0.898 690 L HN 0.275 nan 8.230 nan 0.000 0.433 691 L N -0.773 120.512 121.223 0.104 0.000 2.042 691 L HA -0.281 4.063 4.340 0.005 0.000 0.210 691 L C 2.679 179.629 176.870 0.133 0.000 1.076 691 L CA 1.568 56.498 54.840 0.149 0.000 0.749 691 L CB -0.487 41.664 42.059 0.153 0.000 0.893 691 L HN 0.376 nan 8.230 nan 0.000 0.432 692 M N -0.390 119.263 119.600 0.088 0.000 2.117 692 M HA -0.184 4.299 4.480 0.005 0.000 0.262 692 M C 2.571 178.920 176.300 0.082 0.000 1.065 692 M CA 2.165 57.507 55.300 0.071 0.000 1.114 692 M CB -0.517 32.115 32.600 0.053 0.000 1.361 692 M HN 0.382 nan 8.290 nan 0.000 0.408 693 S N 1.011 116.759 115.700 0.081 0.000 2.447 693 S HA -0.072 4.402 4.470 0.005 0.000 0.233 693 S C 1.537 176.199 174.600 0.103 0.000 1.006 693 S CA 0.823 59.070 58.200 0.079 0.000 0.957 693 S CB -0.910 62.328 63.200 0.064 0.000 0.773 693 S HN 0.697 nan 8.310 nan 0.000 0.507 694 I N -1.968 118.687 120.570 0.141 0.000 3.875 694 I HA 0.374 4.547 4.170 0.005 0.000 0.329 694 I C 0.009 176.285 176.117 0.265 0.000 1.295 694 I CA -0.478 60.939 61.300 0.196 0.000 1.129 694 I CB -0.090 38.030 38.000 0.199 0.000 1.008 694 I HN -0.053 nan 8.210 nan 0.000 0.413 695 E N 4.472 124.776 120.200 0.174 0.000 2.413 695 E HA 0.195 4.549 4.350 0.005 0.000 0.263 695 E C -1.868 174.783 176.600 0.085 0.000 1.015 695 E CA -1.282 55.173 56.400 0.092 0.000 0.916 695 E CB 0.364 30.096 29.700 0.054 0.000 0.947 695 E HN 0.272 nan 8.360 nan 0.000 0.440 696 P HA 0.036 nan 4.420 nan 0.000 0.272 696 P C -0.163 177.175 177.300 0.062 0.000 1.230 696 P CA -0.249 62.888 63.100 0.062 0.000 0.788 696 P CB 0.748 32.469 31.700 0.035 0.000 0.949 697 D N -0.175 120.267 120.400 0.070 0.000 2.433 697 D HA 0.046 4.689 4.640 0.005 0.000 0.255 697 D C -0.374 175.955 176.300 0.047 0.000 1.226 697 D CA -0.662 53.377 54.000 0.066 0.000 1.015 697 D CB 0.803 41.649 40.800 0.078 0.000 1.091 697 D HN 0.021 nan 8.370 nan 0.000 0.527 698 V N 1.585 121.514 119.914 0.024 0.000 2.694 698 V HA 0.091 4.214 4.120 0.005 0.000 0.306 698 V C 0.010 176.058 176.094 -0.077 0.000 1.054 698 V CA 0.436 62.698 62.300 -0.064 0.000 1.161 698 V CB -0.058 31.670 31.823 -0.159 0.000 0.916 698 V HN 0.315 nan 8.190 nan 0.000 0.490 699 I N 7.584 128.086 120.570 -0.114 0.000 2.389 699 I HA 0.386 4.560 4.170 0.005 0.000 0.288 699 I C -0.969 175.078 176.117 -0.117 0.000 0.999 699 I CA -0.529 60.753 61.300 -0.029 0.000 1.129 699 I CB 1.456 39.482 38.000 0.044 0.000 1.288 699 I HN 0.542 nan 8.210 nan 0.000 0.444 700 Y N 3.446 123.777 120.300 0.052 0.000 2.335 700 Y HA 0.398 4.951 4.550 0.005 0.000 0.323 700 Y C 1.153 177.078 175.900 0.042 0.000 1.224 700 Y CA -0.351 57.771 58.100 0.037 0.000 1.241 700 Y CB 1.541 40.017 38.460 0.028 0.000 1.235 700 Y HN 0.636 nan 8.280 nan 0.000 0.492 701 A N 1.460 124.395 122.820 0.190 0.000 2.178 701 A HA 0.300 4.623 4.320 0.005 0.000 0.211 701 A C 1.750 179.416 177.584 0.136 0.000 1.157 701 A CA 0.674 52.786 52.037 0.126 0.000 0.780 701 A CB -1.055 17.986 19.000 0.067 0.000 0.828 701 A HN 1.421 nan 8.150 nan 0.000 0.476 702 G N -0.667 108.231 108.800 0.163 0.000 2.221 702 G HA2 -0.310 3.653 3.960 0.005 0.000 0.265 702 G HA3 -0.310 3.653 3.960 0.005 0.000 0.265 702 G C 0.073 175.024 174.900 0.084 0.000 1.041 702 G CA 0.598 45.753 45.100 0.092 0.000 0.807 702 G HN 1.006 nan 8.290 nan 0.000 0.502 703 H N 0.452 119.529 119.070 0.012 0.000 2.815 703 H HA 0.462 5.021 4.556 0.005 0.000 0.350 703 H C 0.221 175.538 175.328 -0.019 0.000 1.080 703 H CA 0.277 56.316 56.048 -0.014 0.000 1.433 703 H CB 0.931 30.679 29.762 -0.023 0.000 1.432 703 H HN 0.180 nan 8.280 nan 0.000 0.592 704 D N 2.413 122.407 120.400 -0.677 0.000 2.295 704 D HA 0.068 4.712 4.640 0.005 0.000 0.248 704 D C 0.142 176.152 176.300 -0.483 0.000 1.154 704 D CA -0.164 53.568 54.000 -0.446 0.000 0.857 704 D CB 0.555 41.164 40.800 -0.318 0.000 1.117 704 D HN 0.517 nan 8.370 nan 0.000 0.468 705 N N 1.106 119.688 118.700 -0.198 0.000 2.299 705 N HA -0.029 4.714 4.740 0.005 0.000 0.187 705 N C 1.409 176.881 175.510 -0.063 0.000 1.099 705 N CA 0.535 53.536 53.050 -0.082 0.000 0.867 705 N CB 0.366 38.848 38.487 -0.007 0.000 0.974 705 N HN 0.591 nan 8.380 nan 0.000 0.477 706 T N -2.148 112.357 114.554 -0.081 0.000 2.623 706 T HA 0.088 4.442 4.350 0.005 0.000 0.254 706 T C 1.393 176.060 174.700 -0.055 0.000 1.075 706 T CA 1.207 63.273 62.100 -0.056 0.000 1.177 706 T CB -0.710 68.125 68.868 -0.056 0.000 0.869 706 T HN 0.183 nan 8.240 nan 0.000 0.403 710 T N -2.252 112.305 114.554 0.004 0.000 2.658 710 T HA 0.501 4.854 4.350 0.005 0.000 0.305 710 T C 0.848 175.511 174.700 -0.061 0.000 1.551 710 T CA 0.946 63.033 62.100 -0.021 0.000 0.985 710 T CB 0.958 69.817 68.868 -0.014 0.000 1.731 710 T HN 0.728 nan 8.240 nan 0.000 0.486 711 S N 0.630 116.292 115.700 -0.064 0.000 2.363 711 S HA -0.088 4.385 4.470 0.005 0.000 0.218 711 S C 2.199 176.734 174.600 -0.108 0.000 1.035 711 S CA 2.155 60.293 58.200 -0.103 0.000 1.043 711 S CB -0.733 62.438 63.200 -0.048 0.000 0.986 711 S HN 0.690 nan 8.310 nan 0.000 0.423 712 S N 1.257 116.924 115.700 -0.055 0.000 2.383 712 S HA -0.122 4.351 4.470 0.005 0.000 0.229 712 S C 2.172 176.742 174.600 -0.051 0.000 1.030 712 S CA 1.233 59.408 58.200 -0.041 0.000 1.002 712 S CB -0.506 62.686 63.200 -0.013 0.000 0.829 712 S HN 0.570 nan 8.310 nan 0.000 0.467 713 S N 1.239 116.916 115.700 -0.038 0.000 2.356 713 S HA -0.065 4.408 4.470 0.005 0.000 0.223 713 S C 1.854 176.455 174.600 0.000 0.000 1.032 713 S CA 1.041 59.238 58.200 -0.006 0.000 1.005 713 S CB -0.400 62.810 63.200 0.016 0.000 0.867 713 S HN 0.354 nan 8.310 nan 0.000 0.449 714 L N 1.449 122.624 121.223 -0.080 0.000 2.056 714 L HA 0.200 4.543 4.340 0.005 0.000 0.207 714 L C 2.156 178.869 176.870 -0.260 0.000 1.078 714 L CA 1.580 56.299 54.840 -0.202 0.000 0.749 714 L CB -0.659 41.207 42.059 -0.321 0.000 0.901 714 L HN 0.394 nan 8.230 nan 0.000 0.433 715 L N -1.350 119.728 121.223 -0.243 0.000 2.093 715 L HA -0.174 4.170 4.340 0.005 0.000 0.208 715 L C 2.336 179.093 176.870 -0.189 0.000 1.085 715 L CA 1.560 56.274 54.840 -0.211 0.000 0.755 715 L CB -1.041 40.939 42.059 -0.133 0.000 0.904 715 L HN 0.238 nan 8.230 nan 0.000 0.435 716 T N -1.123 113.348 114.554 -0.138 0.000 2.746 716 T HA -0.166 4.187 4.350 0.005 0.000 0.267 716 T C 2.208 176.857 174.700 -0.084 0.000 1.039 716 T CA 1.672 63.702 62.100 -0.118 0.000 1.142 716 T CB -0.050 68.786 68.868 -0.053 0.000 0.866 716 T HN 0.201 nan 8.240 nan 0.000 0.444 717 S N 0.801 116.475 115.700 -0.042 0.000 2.383 717 S HA 0.078 4.552 4.470 0.005 0.000 0.227 717 S C 1.968 176.526 174.600 -0.071 0.000 1.026 717 S CA 0.711 58.914 58.200 0.005 0.000 0.981 717 S CB -0.352 62.927 63.200 0.132 0.000 0.818 717 S HN 0.356 nan 8.310 nan 0.000 0.472 718 L N 1.420 122.548 121.223 -0.157 0.000 2.093 718 L HA -0.107 4.236 4.340 0.005 0.000 0.208 718 L C 2.099 178.924 176.870 -0.075 0.000 1.085 718 L CA 0.818 55.555 54.840 -0.172 0.000 0.755 718 L CB -0.519 41.389 42.059 -0.251 0.000 0.904 718 L HN 0.253 nan 8.230 nan 0.000 0.435 719 N N -0.317 118.315 118.700 -0.114 0.000 2.216 719 N HA -0.201 4.542 4.740 0.005 0.000 0.183 719 N C 1.829 177.341 175.510 0.003 0.000 1.017 719 N CA 0.904 53.895 53.050 -0.098 0.000 0.861 719 N CB -0.149 38.137 38.487 -0.336 0.000 0.986 719 N HN 0.276 nan 8.380 nan 0.000 0.428 720 Q N 0.941 120.739 119.800 -0.003 0.000 2.084 720 Q HA -0.046 4.297 4.340 0.005 0.000 0.202 720 Q C 1.929 177.973 176.000 0.074 0.000 0.978 720 Q CA 1.047 56.874 55.803 0.040 0.000 0.844 720 Q CB -0.532 28.228 28.738 0.037 0.000 0.898 720 Q HN 0.298 nan 8.270 nan 0.000 0.426 721 L N -0.029 121.234 121.223 0.066 0.000 2.083 721 L HA 0.051 4.394 4.340 0.005 0.000 0.209 721 L C 2.045 178.998 176.870 0.138 0.000 1.083 721 L CA 2.440 57.336 54.840 0.093 0.000 0.752 721 L CB -1.132 40.969 42.059 0.070 0.000 0.899 721 L HN 0.318 nan 8.230 nan 0.000 0.433 722 G N -1.209 107.688 108.800 0.162 0.000 2.422 722 G HA2 -0.323 3.640 3.960 0.005 0.000 0.218 722 G HA3 -0.323 3.640 3.960 0.005 0.000 0.218 722 G C 1.479 176.577 174.900 0.330 0.000 1.146 722 G CA 0.858 46.137 45.100 0.298 0.000 0.769 722 G HN 0.482 nan 8.290 nan 0.000 0.547 723 E N 0.701 121.024 120.200 0.205 0.000 2.072 723 E HA -0.051 4.302 4.350 0.005 0.000 0.191 723 E C 2.617 179.300 176.600 0.138 0.000 0.985 723 E CA 0.918 57.404 56.400 0.144 0.000 0.801 723 E CB -0.179 29.581 29.700 0.100 0.000 0.750 723 E HN 0.416 nan 8.360 nan 0.000 0.452 724 R N -0.248 120.334 120.500 0.136 0.000 2.115 724 R HA -0.038 4.305 4.340 0.005 0.000 0.230 724 R C 2.415 178.800 176.300 0.143 0.000 1.111 724 R CA 1.126 57.301 56.100 0.125 0.000 0.976 724 R CB -0.104 30.267 30.300 0.118 0.000 0.870 724 R HN 0.246 nan 8.270 nan 0.000 0.445 725 Q N 0.554 120.460 119.800 0.178 0.000 2.083 725 Q HA -0.106 4.238 4.340 0.005 0.000 0.198 725 Q C 2.197 178.336 176.000 0.232 0.000 0.969 725 Q CA 0.932 56.848 55.803 0.188 0.000 0.838 725 Q CB -0.213 28.645 28.738 0.200 0.000 0.900 725 Q HN 0.211 nan 8.270 nan 0.000 0.436 726 L N 0.926 122.328 121.223 0.298 0.000 2.042 726 L HA -0.168 4.176 4.340 0.005 0.000 0.210 726 L C 2.179 179.143 176.870 0.156 0.000 1.076 726 L CA 1.387 56.377 54.840 0.248 0.000 0.749 726 L CB -0.887 41.212 42.059 0.066 0.000 0.893 726 L HN 0.196 nan 8.230 nan 0.000 0.432 727 L N -1.204 120.095 121.223 0.126 0.000 2.079 727 L HA -0.175 4.169 4.340 0.005 0.000 0.210 727 L C 2.613 179.560 176.870 0.129 0.000 1.081 727 L CA 2.120 57.024 54.840 0.107 0.000 0.752 727 L CB -1.007 41.108 42.059 0.093 0.000 0.896 727 L HN 0.418 nan 8.230 nan 0.000 0.433 728 S N -1.486 114.297 115.700 0.137 0.000 2.355 728 S HA -0.139 4.334 4.470 0.005 0.000 0.222 728 S C 1.949 176.658 174.600 0.182 0.000 1.031 728 S CA 1.398 59.681 58.200 0.138 0.000 0.993 728 S CB -0.337 62.926 63.200 0.105 0.000 0.859 728 S HN 0.323 nan 8.310 nan 0.000 0.453 729 V N 1.439 121.465 119.914 0.186 0.000 2.343 729 V HA -0.123 4.000 4.120 0.005 0.000 0.247 729 V C 2.398 178.687 176.094 0.325 0.000 1.051 729 V CA 1.695 64.155 62.300 0.267 0.000 1.036 729 V CB -0.624 31.343 31.823 0.240 0.000 0.654 729 V HN 0.387 nan 8.190 nan 0.000 0.451 730 V N -0.343 119.702 119.914 0.218 0.000 2.295 730 V HA -0.286 3.838 4.120 0.005 0.000 0.246 730 V C 2.430 178.621 176.094 0.163 0.000 1.049 730 V CA 2.105 64.509 62.300 0.173 0.000 1.024 730 V CB -0.675 31.224 31.823 0.127 0.000 0.648 730 V HN 0.527 nan 8.190 nan 0.000 0.447 731 K N -1.219 119.281 120.400 0.167 0.000 2.026 731 K HA -0.262 4.061 4.320 0.005 0.000 0.208 731 K C 1.954 178.658 176.600 0.173 0.000 1.048 731 K CA 2.084 58.459 56.287 0.147 0.000 0.929 731 K CB -0.380 32.204 32.500 0.140 0.000 0.713 731 K HN 0.628 nan 8.250 nan 0.000 0.439 732 W N 2.220 123.531 121.300 0.018 0.000 2.318 732 W HA -0.278 4.385 4.660 0.005 0.000 0.313 732 W C 2.265 178.762 176.519 -0.036 0.000 1.221 732 W CA 2.397 59.737 57.345 -0.008 0.000 1.266 732 W CB -0.665 28.781 29.460 -0.023 0.000 1.150 732 W HN 0.111 nan 8.180 nan 0.000 0.496 733 S N 0.235 115.823 115.700 -0.186 0.000 2.440 733 S HA -0.202 4.271 4.470 0.005 0.000 0.238 733 S C 1.661 176.171 174.600 -0.150 0.000 1.010 733 S CA 1.438 59.326 58.200 -0.520 0.000 0.972 733 S CB -0.598 62.360 63.200 -0.403 0.000 0.774 733 S HN 0.439 nan 8.310 nan 0.000 0.501 734 K N 0.795 121.176 120.400 -0.031 0.000 2.366 734 K HA 0.185 4.509 4.320 0.005 0.000 0.198 734 K C 1.220 177.809 176.600 -0.019 0.000 1.044 734 K CA 0.864 57.167 56.287 0.027 0.000 0.973 734 K CB -0.030 32.498 32.500 0.046 0.000 0.767 734 K HN 0.404 nan 8.250 nan 0.000 0.475 735 S N 0.632 116.277 115.700 -0.092 0.000 2.540 735 S HA 0.076 4.549 4.470 0.005 0.000 0.222 735 S C 0.114 174.629 174.600 -0.142 0.000 1.008 735 S CA -0.489 57.665 58.200 -0.076 0.000 0.939 735 S CB 0.242 63.424 63.200 -0.030 0.000 0.865 735 S HN 0.112 nan 8.310 nan 0.000 0.499 736 L N 4.515 125.554 121.223 -0.307 0.000 2.456 736 L HA 0.329 4.672 4.340 0.005 0.000 0.277 736 L C -2.839 173.984 176.870 -0.078 0.000 1.124 736 L CA -2.021 52.607 54.840 -0.355 0.000 0.880 736 L CB -0.327 41.245 42.059 -0.811 0.000 1.192 736 L HN -0.157 nan 8.230 nan 0.000 0.463 737 P HA 0.123 nan 4.420 nan 0.000 0.258 737 P C 0.757 178.150 177.300 0.156 0.000 1.172 737 P CA 1.290 64.444 63.100 0.089 0.000 0.762 737 P CB 0.436 32.191 31.700 0.092 0.000 0.764 738 G N 2.819 111.683 108.800 0.106 0.000 2.336 738 G HA2 -0.393 3.570 3.960 0.005 0.000 0.233 738 G HA3 -0.393 3.570 3.960 0.005 0.000 0.233 738 G C 0.944 175.918 174.900 0.124 0.000 1.053 738 G CA 0.208 45.378 45.100 0.117 0.000 0.625 738 G HN 0.472 nan 8.290 nan 0.000 0.511 739 F N 3.005 122.933 119.950 -0.038 0.000 2.102 739 F HA -0.036 4.494 4.527 0.005 0.000 0.298 739 F C 2.883 178.659 175.800 -0.041 0.000 1.105 739 F CA 2.425 60.388 58.000 -0.061 0.000 1.239 739 F CB -0.286 38.617 39.000 -0.160 0.000 0.991 739 F HN 0.388 nan 8.300 nan 0.000 0.474 740 R N 0.125 120.628 120.500 0.006 0.000 2.293 740 R HA -0.130 4.213 4.340 0.005 0.000 0.219 740 R C 1.275 177.508 176.300 -0.112 0.000 1.091 740 R CA 1.877 57.931 56.100 -0.077 0.000 1.004 740 R CB -1.260 29.035 30.300 -0.008 0.000 0.865 740 R HN 0.417 nan 8.270 nan 0.000 0.469 741 N N 0.322 118.970 118.700 -0.086 0.000 2.446 741 N HA 0.097 4.840 4.740 0.005 0.000 0.179 741 N C -0.092 175.367 175.510 -0.084 0.000 1.054 741 N CA -0.173 52.839 53.050 -0.064 0.000 0.905 741 N CB 0.153 38.628 38.487 -0.020 0.000 0.973 741 N HN 0.097 nan 8.380 nan 0.000 0.448 742 L N 0.902 122.031 121.223 -0.156 0.000 2.436 742 L HA 0.115 4.458 4.340 0.005 0.000 0.265 742 L C 0.699 177.488 176.870 -0.135 0.000 1.168 742 L CA -0.494 54.263 54.840 -0.139 0.000 0.815 742 L CB 0.323 42.238 42.059 -0.240 0.000 1.109 742 L HN 0.229 nan 8.230 nan 0.000 0.462 743 H N 1.398 120.383 119.070 -0.142 0.000 3.038 743 H HA -0.054 4.505 4.556 0.005 0.000 0.338 743 H C 1.082 176.315 175.328 -0.158 0.000 1.041 743 H CA 0.103 56.077 56.048 -0.124 0.000 1.394 743 H CB 0.705 30.407 29.762 -0.100 0.000 1.357 743 H HN 0.400 nan 8.280 nan 0.000 0.600 744 I N 3.308 123.603 120.570 -0.457 0.000 2.194 744 I HA -0.289 3.884 4.170 0.005 0.000 0.246 744 I C 1.565 177.632 176.117 -0.083 0.000 1.093 744 I CA 1.343 62.487 61.300 -0.259 0.000 1.355 744 I CB -0.821 37.014 38.000 -0.275 0.000 1.046 744 I HN 0.741 nan 8.210 nan 0.000 0.413 745 D N 0.971 121.451 120.400 0.134 0.000 2.144 745 D HA -0.163 4.480 4.640 0.005 0.000 0.199 745 D C 1.786 178.083 176.300 -0.004 0.000 0.984 745 D CA 1.118 55.186 54.000 0.113 0.000 0.834 745 D CB -0.268 40.638 40.800 0.176 0.000 0.955 745 D HN 0.340 nan 8.370 nan 0.000 0.465 746 D N 0.495 120.891 120.400 -0.006 0.000 2.117 746 D HA -0.107 4.536 4.640 0.005 0.000 0.198 746 D C 2.102 178.317 176.300 -0.142 0.000 0.982 746 D CA 0.657 54.588 54.000 -0.116 0.000 0.828 746 D CB -0.250 40.480 40.800 -0.115 0.000 0.967 746 D HN 0.340 nan 8.370 nan 0.000 0.464 747 Q N 0.192 119.868 119.800 -0.207 0.000 2.061 747 Q HA -0.107 4.236 4.340 0.005 0.000 0.204 747 Q C 2.508 178.552 176.000 0.074 0.000 0.984 747 Q CA 0.901 56.563 55.803 -0.234 0.000 0.846 747 Q CB -0.076 28.450 28.738 -0.354 0.000 0.902 747 Q HN 0.344 nan 8.270 nan 0.000 0.421 748 I N 0.284 120.856 120.570 0.002 0.000 2.179 748 I HA -0.283 3.890 4.170 0.005 0.000 0.242 748 I C 2.276 178.378 176.117 -0.025 0.000 1.088 748 I CA 1.277 62.586 61.300 0.014 0.000 1.357 748 I CB -0.523 37.467 38.000 -0.018 0.000 1.051 748 I HN 0.231 nan 8.210 nan 0.000 0.409 749 T N 1.488 115.967 114.554 -0.125 0.000 2.684 749 T HA -0.152 4.202 4.350 0.005 0.000 0.267 749 T C 1.976 176.468 174.700 -0.346 0.000 1.036 749 T CA 1.347 63.246 62.100 -0.335 0.000 1.148 749 T CB -0.382 68.199 68.868 -0.477 0.000 0.863 749 T HN 0.233 nan 8.240 nan 0.000 0.436 750 L N 0.407 121.560 121.223 -0.116 0.000 2.046 750 L HA -0.095 4.248 4.340 0.005 0.000 0.208 750 L C 2.504 179.501 176.870 0.211 0.000 1.077 750 L CA 0.830 55.728 54.840 0.098 0.000 0.747 750 L CB -0.597 41.644 42.059 0.304 0.000 0.896 750 L HN 0.243 nan 8.230 nan 0.000 0.432 751 I N -0.085 120.621 120.570 0.226 0.000 2.142 751 I HA -0.297 3.876 4.170 0.005 0.000 0.240 751 I C 2.624 178.889 176.117 0.246 0.000 1.078 751 I CA 1.650 63.087 61.300 0.228 0.000 1.343 751 I CB -1.221 36.899 38.000 0.200 0.000 1.046 751 I HN 0.410 nan 8.210 nan 0.000 0.405 752 Q N -0.576 119.329 119.800 0.175 0.000 2.084 752 Q HA -0.227 4.116 4.340 0.005 0.000 0.202 752 Q C 2.324 178.553 176.000 0.383 0.000 0.978 752 Q CA 1.470 57.395 55.803 0.203 0.000 0.844 752 Q CB -0.298 28.500 28.738 0.100 0.000 0.898 752 Q HN 0.415 nan 8.270 nan 0.000 0.426 753 Y N 0.950 121.349 120.300 0.166 0.000 2.145 753 Y HA -0.175 4.378 4.550 0.006 0.000 0.286 753 Y C 2.707 178.748 175.900 0.236 0.000 1.145 753 Y CA 1.368 59.570 58.100 0.170 0.000 1.148 753 Y CB -0.669 37.869 38.460 0.130 0.000 0.981 753 Y HN 0.187 nan 8.280 nan 0.000 0.507 754 S N -1.745 114.195 115.700 0.400 0.000 2.575 754 S HA -0.086 4.387 4.470 0.005 0.000 0.215 754 S C 1.688 176.453 174.600 0.275 0.000 0.966 754 S CA 0.030 58.397 58.200 0.279 0.000 0.911 754 S CB -0.891 62.434 63.200 0.208 0.000 0.780 754 S HN 0.523 nan 8.310 nan 0.000 0.514 755 W N 2.632 124.031 121.300 0.166 0.000 2.290 755 W HA -0.297 4.365 4.660 0.003 0.000 0.328 755 W C 1.972 178.569 176.519 0.129 0.000 1.272 755 W CA 2.171 59.599 57.345 0.138 0.000 1.262 755 W CB -0.785 28.760 29.460 0.142 0.000 1.151 755 W HN 0.372 nan 8.180 nan 0.000 0.473 756 M N 0.930 120.409 119.600 -0.202 0.000 2.117 756 M HA -0.189 4.294 4.480 0.005 0.000 0.262 756 M C 2.264 178.394 176.300 -0.284 0.000 1.065 756 M CA 2.665 57.663 55.300 -0.504 0.000 1.114 756 M CB -0.965 31.475 32.600 -0.267 0.000 1.361 756 M HN 0.007 nan 8.290 nan 0.000 0.408 757 S N 0.330 115.950 115.700 -0.134 0.000 2.359 757 S HA -0.117 4.356 4.470 0.005 0.000 0.224 757 S C 1.842 176.399 174.600 -0.073 0.000 1.035 757 S CA 1.651 59.780 58.200 -0.118 0.000 1.018 757 S CB -0.655 62.484 63.200 -0.102 0.000 0.876 757 S HN 0.550 nan 8.310 nan 0.000 0.448 758 L N 0.541 121.733 121.223 -0.052 0.000 2.131 758 L HA -0.105 4.238 4.340 0.005 0.000 0.210 758 L C 2.574 179.449 176.870 0.008 0.000 1.092 758 L CA 1.085 55.913 54.840 -0.020 0.000 0.759 758 L CB -0.452 41.587 42.059 -0.032 0.000 0.903 758 L HN 0.343 nan 8.230 nan 0.000 0.435 759 M N -0.937 118.609 119.600 -0.090 0.000 2.099 759 M HA -0.188 4.295 4.480 0.005 0.000 0.262 759 M C 2.370 178.646 176.300 -0.041 0.000 1.067 759 M CA 1.488 56.731 55.300 -0.095 0.000 1.124 759 M CB -0.071 32.368 32.600 -0.268 0.000 1.353 759 M HN 0.131 nan 8.290 nan 0.000 0.410 760 V N -0.226 119.647 119.914 -0.068 0.000 2.515 760 V HA -0.256 3.868 4.120 0.005 0.000 0.250 760 V C 1.990 178.101 176.094 0.029 0.000 1.058 760 V CA 1.651 63.915 62.300 -0.061 0.000 1.064 760 V CB -0.486 31.276 31.823 -0.102 0.000 0.675 760 V HN 0.445 nan 8.190 nan 0.000 0.461 761 F N 1.768 121.688 119.950 -0.050 0.000 2.146 761 F HA 0.070 4.600 4.527 0.005 0.000 0.298 761 F C 2.169 178.129 175.800 0.266 0.000 1.096 761 F CA 1.676 59.726 58.000 0.083 0.000 1.275 761 F CB -0.913 38.130 39.000 0.072 0.000 1.008 761 F HN 0.213 nan 8.300 nan 0.000 0.480 762 G N 0.111 109.077 108.800 0.278 0.000 2.408 762 G HA2 -0.248 3.715 3.960 0.005 0.000 0.217 762 G HA3 -0.248 3.715 3.960 0.005 0.000 0.217 762 G C 1.616 176.582 174.900 0.110 0.000 1.150 762 G CA 0.872 46.117 45.100 0.242 0.000 0.776 762 G HN 0.428 nan 8.290 nan 0.000 0.542 763 L N 1.582 122.804 121.223 -0.002 0.000 2.046 763 L HA 0.161 4.504 4.340 0.005 0.000 0.208 763 L C 2.677 179.438 176.870 -0.181 0.000 1.077 763 L CA 2.438 57.188 54.840 -0.150 0.000 0.747 763 L CB -0.979 40.899 42.059 -0.301 0.000 0.896 763 L HN 0.125 nan 8.230 nan 0.000 0.432 764 G N -0.885 107.814 108.800 -0.168 0.000 2.418 764 G HA2 -0.325 3.639 3.960 0.005 0.000 0.217 764 G HA3 -0.325 3.639 3.960 0.005 0.000 0.217 764 G C 1.495 176.410 174.900 0.025 0.000 1.158 764 G CA 0.707 45.650 45.100 -0.262 0.000 0.771 764 G HN 0.653 nan 8.290 nan 0.000 0.545 765 W N 1.566 122.841 121.300 -0.042 0.000 2.355 765 W HA -0.062 4.600 4.660 0.005 0.000 0.309 765 W C 2.639 179.024 176.519 -0.224 0.000 1.206 765 W CA 1.244 58.452 57.345 -0.228 0.000 1.284 765 W CB -0.069 28.799 29.460 -0.988 0.000 1.145 765 W HN 0.172 nan 8.180 nan 0.000 0.502 766 R N 0.159 120.551 120.500 -0.180 0.000 2.081 766 R HA -0.128 4.215 4.340 0.005 0.000 0.235 766 R C 2.444 178.541 176.300 -0.339 0.000 1.131 766 R CA 1.920 57.861 56.100 -0.265 0.000 0.960 766 R CB -0.730 29.549 30.300 -0.035 0.000 0.856 766 R HN 0.055 nan 8.270 nan 0.000 0.436 767 S N 0.358 115.933 115.700 -0.208 0.000 2.368 767 S HA -0.176 4.298 4.470 0.005 0.000 0.224 767 S C 1.603 176.112 174.600 -0.152 0.000 1.029 767 S CA 1.181 59.287 58.200 -0.157 0.000 0.988 767 S CB -0.404 62.672 63.200 -0.207 0.000 0.838 767 S HN 0.378 nan 8.310 nan 0.000 0.462 768 Y N 2.761 122.867 120.300 -0.323 0.000 2.114 768 Y HA -0.107 4.447 4.550 0.005 0.000 0.284 768 Y C 2.023 177.604 175.900 -0.532 0.000 1.143 768 Y CA 1.463 59.356 58.100 -0.345 0.000 1.135 768 Y CB -0.369 37.922 38.460 -0.283 0.000 0.980 768 Y HN -0.014 nan 8.280 nan 0.000 0.499 769 K N -0.735 119.063 120.400 -1.003 0.000 2.103 769 K HA -0.126 4.198 4.320 0.005 0.000 0.204 769 K C 1.973 178.002 176.600 -0.951 0.000 1.052 769 K CA 1.619 57.176 56.287 -1.217 0.000 0.945 769 K CB -0.497 31.121 32.500 -1.471 0.000 0.722 769 K HN 0.559 nan 8.250 nan 0.000 0.443 770 H N -0.595 118.115 119.070 -0.600 0.000 2.486 770 H HA 0.055 4.614 4.556 0.005 0.000 0.287 770 H C 1.363 176.537 175.328 -0.255 0.000 1.010 770 H CA 1.107 56.863 56.048 -0.486 0.000 1.324 770 H CB 0.626 29.861 29.762 -0.878 0.000 1.446 770 H HN -0.009 nan 8.280 nan 0.000 0.537 771 V N -2.272 117.583 119.914 -0.098 0.000 2.909 771 V HA 0.323 4.447 4.120 0.005 0.000 0.362 771 V C 0.515 176.599 176.094 -0.016 0.000 1.356 771 V CA -0.412 61.886 62.300 -0.004 0.000 1.195 771 V CB 0.356 32.236 31.823 0.094 0.000 1.256 771 V HN 0.142 nan 8.190 nan 0.000 0.567 772 S N 1.440 117.086 115.700 -0.090 0.000 3.477 772 S HA -0.222 4.251 4.470 0.005 0.000 0.357 772 S C 1.763 176.398 174.600 0.058 0.000 1.083 772 S CA 1.710 59.886 58.200 -0.041 0.000 1.042 772 S CB -1.590 61.591 63.200 -0.031 0.000 0.911 772 S HN 2.431 nan 8.310 nan 0.000 0.490 773 G N -0.070 108.774 108.800 0.072 0.000 2.175 773 G HA2 -0.368 3.595 3.960 0.005 0.000 0.265 773 G HA3 -0.368 3.595 3.960 0.005 0.000 0.265 773 G C 0.497 175.576 174.900 0.298 0.000 0.979 773 G CA 0.694 45.883 45.100 0.148 0.000 0.663 773 G HN 0.596 nan 8.290 nan 0.000 0.533 774 Q N -0.911 119.025 119.800 0.226 0.000 2.403 774 Q HA 0.395 4.738 4.340 0.005 0.000 0.203 774 Q C 1.292 177.558 176.000 0.442 0.000 0.932 774 Q CA 0.793 56.761 55.803 0.276 0.000 0.945 774 Q CB 0.246 29.061 28.738 0.129 0.000 1.045 774 Q HN 0.745 nan 8.270 nan 0.000 0.511 775 M N -0.044 119.763 119.600 0.345 0.000 2.569 775 M HA 0.368 4.851 4.480 0.005 0.000 0.279 775 M C -1.199 174.983 176.300 -0.197 0.000 1.253 775 M CA -0.623 54.794 55.300 0.194 0.000 0.867 775 M CB 2.376 35.058 32.600 0.137 0.000 1.727 775 M HN -0.153 nan 8.290 nan 0.000 0.467 776 L N 2.093 123.025 121.223 -0.485 0.000 2.268 776 L HA 0.258 4.602 4.340 0.005 0.000 0.289 776 L C -1.031 175.599 176.870 -0.399 0.000 1.064 776 L CA -0.348 54.071 54.840 -0.702 0.000 0.824 776 L CB 0.103 41.576 42.059 -0.977 0.000 1.202 776 L HN 0.577 nan 8.230 nan 0.000 0.433 777 Y N 3.824 123.864 120.300 -0.433 0.000 2.724 777 Y HA 0.155 4.708 4.550 0.006 0.000 0.332 777 Y C 0.771 176.518 175.900 -0.256 0.000 1.276 777 Y CA -0.327 57.628 58.100 -0.242 0.000 1.597 777 Y CB -0.134 38.235 38.460 -0.152 0.000 1.584 777 Y HN 0.467 nan 8.280 nan 0.000 0.478 778 F N 2.147 122.041 119.950 -0.093 0.000 2.171 778 F HA 0.056 4.587 4.527 0.006 0.000 0.300 778 F C 1.446 177.204 175.800 -0.070 0.000 1.090 778 F CA 1.163 59.119 58.000 -0.073 0.000 1.293 778 F CB -0.127 38.810 39.000 -0.105 0.000 1.013 778 F HN 0.409 nan 8.300 nan 0.000 0.486 779 A N -1.917 120.869 122.820 -0.057 0.000 2.586 779 A HA 0.470 4.793 4.320 0.005 0.000 0.291 779 A C -2.183 175.079 177.584 -0.537 0.000 1.062 779 A CA -1.027 50.904 52.037 -0.176 0.000 0.666 779 A CB 0.185 19.150 19.000 -0.057 0.000 1.281 779 A HN -0.171 nan 8.150 nan 0.000 0.421 780 P HA -0.133 nan 4.420 nan 0.000 0.217 780 P C 0.442 177.618 177.300 -0.207 0.000 1.148 780 P CA 1.933 64.787 63.100 -0.409 0.000 0.828 780 P CB 0.103 31.658 31.700 -0.242 0.000 0.783 781 D N -1.911 118.467 120.400 -0.037 0.000 2.342 781 D HA 0.085 4.729 4.640 0.005 0.000 0.221 781 D C 0.118 176.414 176.300 -0.007 0.000 1.101 781 D CA -0.006 54.029 54.000 0.058 0.000 0.837 781 D CB -0.218 40.705 40.800 0.205 0.000 0.938 781 D HN 0.085 nan 8.370 nan 0.000 0.508 782 L N 1.031 122.178 121.223 -0.127 0.000 2.490 782 L HA 0.398 4.741 4.340 0.005 0.000 0.261 782 L C -1.691 175.102 176.870 -0.128 0.000 1.232 782 L CA -0.535 54.215 54.840 -0.149 0.000 0.892 782 L CB 0.811 42.773 42.059 -0.161 0.000 1.085 782 L HN -0.062 nan 8.230 nan 0.000 0.491 783 I N 4.076 124.558 120.570 -0.146 0.000 2.355 783 I HA 0.391 4.564 4.170 0.005 0.000 0.288 783 I C -0.514 175.606 176.117 0.004 0.000 0.999 783 I CA -0.478 60.750 61.300 -0.120 0.000 1.163 783 I CB 1.321 39.206 38.000 -0.192 0.000 1.316 783 I HN 0.286 nan 8.210 nan 0.000 0.454 784 L N 6.683 127.960 121.223 0.089 0.000 2.322 784 L HA 0.509 4.853 4.340 0.005 0.000 0.279 784 L C -0.306 176.628 176.870 0.106 0.000 1.036 784 L CA -0.659 54.251 54.840 0.116 0.000 0.807 784 L CB 1.452 43.645 42.059 0.224 0.000 1.226 784 L HN 0.669 nan 8.230 nan 0.000 0.433 785 N N 0.265 119.065 118.700 0.166 0.000 3.091 785 N HA 0.270 5.013 4.740 0.005 0.000 0.329 785 N C 0.241 175.934 175.510 0.305 0.000 1.430 785 N CA -0.839 52.371 53.050 0.267 0.000 0.755 785 N CB 0.531 39.134 38.487 0.193 0.000 1.626 785 N HN 0.317 nan 8.380 nan 0.000 0.614 786 E N -0.072 120.310 120.200 0.304 0.000 2.070 786 E HA -0.217 4.136 4.350 0.005 0.000 0.197 786 E C 1.553 178.210 176.600 0.096 0.000 1.004 786 E CA 1.981 58.510 56.400 0.216 0.000 0.805 786 E CB -0.352 29.410 29.700 0.103 0.000 0.744 786 E HN 0.619 nan 8.360 nan 0.000 0.451 787 Q N 0.113 119.958 119.800 0.076 0.000 2.112 787 Q HA -0.139 4.204 4.340 0.005 0.000 0.206 787 Q C 1.621 177.658 176.000 0.061 0.000 0.987 787 Q CA 1.367 57.195 55.803 0.043 0.000 0.858 787 Q CB -0.257 28.507 28.738 0.042 0.000 0.905 787 Q HN 0.193 nan 8.270 nan 0.000 0.420 788 R N -0.000 120.560 120.500 0.101 0.000 2.346 788 R HA 0.144 4.487 4.340 0.005 0.000 0.225 788 R C 0.140 176.550 176.300 0.183 0.000 0.987 788 R CA 0.185 56.351 56.100 0.109 0.000 1.106 788 R CB 0.112 30.468 30.300 0.093 0.000 1.090 788 R HN 0.239 nan 8.270 nan 0.000 0.502 789 M N 0.287 120.006 119.600 0.199 0.000 2.488 789 M HA 0.224 4.707 4.480 0.005 0.000 0.204 789 M C 0.210 176.599 176.300 0.148 0.000 0.969 789 M CA -0.180 55.309 55.300 0.315 0.000 0.720 789 M CB 1.398 34.245 32.600 0.411 0.000 1.427 789 M HN -0.118 nan 8.290 nan 0.000 0.427 790 K N 0.331 120.807 120.400 0.127 0.000 2.076 790 K HA -0.059 4.264 4.320 0.005 0.000 0.204 790 K C 0.731 177.382 176.600 0.085 0.000 1.051 790 K CA 0.881 57.201 56.287 0.054 0.000 0.949 790 K CB 0.163 32.688 32.500 0.043 0.000 0.726 790 K HN 0.343 nan 8.250 nan 0.000 0.443 791 E N 1.235 121.536 120.200 0.168 0.000 2.257 791 E HA -0.018 4.335 4.350 0.005 0.000 0.278 791 E C 0.587 177.338 176.600 0.252 0.000 1.049 791 E CA -0.071 56.446 56.400 0.194 0.000 0.876 791 E CB 1.026 30.855 29.700 0.215 0.000 1.035 791 E HN 0.166 nan 8.360 nan 0.000 0.419 792 S N 2.748 118.565 115.700 0.195 0.000 2.387 792 S HA -0.272 4.202 4.470 0.005 0.000 0.230 792 S C 1.926 176.662 174.600 0.226 0.000 1.035 792 S CA 1.394 59.723 58.200 0.215 0.000 1.014 792 S CB -0.475 62.816 63.200 0.150 0.000 0.836 792 S HN 0.479 nan 8.310 nan 0.000 0.466 793 S N 0.437 116.281 115.700 0.239 0.000 2.357 793 S HA 0.015 4.488 4.470 0.005 0.000 0.221 793 S C 1.453 176.204 174.600 0.252 0.000 1.031 793 S CA 0.830 59.191 58.200 0.269 0.000 0.982 793 S CB -0.599 62.810 63.200 0.348 0.000 0.853 793 S HN 0.545 nan 8.310 nan 0.000 0.458 794 F N 1.040 121.070 119.950 0.134 0.000 2.206 794 F HA 0.044 4.573 4.527 0.003 0.000 0.298 794 F C 1.971 177.798 175.800 0.044 0.000 1.090 794 F CA 1.151 59.151 58.000 -0.000 0.000 1.323 794 F CB -0.835 38.205 39.000 0.067 0.000 1.028 794 F HN 0.365 nan 8.300 nan 0.000 0.492 795 Y N 0.578 120.858 120.300 -0.033 0.000 2.181 795 Y HA -0.166 4.386 4.550 0.004 0.000 0.288 795 Y C 2.568 178.413 175.900 -0.093 0.000 1.146 795 Y CA 1.712 59.768 58.100 -0.074 0.000 1.164 795 Y CB -0.900 37.586 38.460 0.044 0.000 0.982 795 Y HN 0.027 nan 8.280 nan 0.000 0.515 796 S N 0.237 115.855 115.700 -0.136 0.000 2.368 796 S HA -0.180 4.293 4.470 0.005 0.000 0.225 796 S C 1.947 176.405 174.600 -0.237 0.000 1.030 796 S CA 1.325 59.405 58.200 -0.200 0.000 0.999 796 S CB -0.774 62.398 63.200 -0.046 0.000 0.844 796 S HN 0.450 nan 8.310 nan 0.000 0.459 797 L N 1.422 122.485 121.223 -0.266 0.000 2.042 797 L HA -0.116 4.228 4.340 0.005 0.000 0.210 797 L C 2.291 178.957 176.870 -0.340 0.000 1.076 797 L CA 1.664 56.309 54.840 -0.324 0.000 0.749 797 L CB -0.839 40.900 42.059 -0.534 0.000 0.893 797 L HN 0.338 nan 8.230 nan 0.000 0.432 798 C N -0.899 118.134 119.300 -0.445 0.000 2.425 798 C HA -0.125 4.338 4.460 0.005 0.000 0.277 798 C C 2.722 177.655 174.990 -0.094 0.000 1.280 798 C CA 0.647 59.466 59.018 -0.331 0.000 1.744 798 C CB -1.040 26.492 27.740 -0.348 0.000 1.989 798 C HN 0.554 nan 8.230 nan 0.000 0.491 799 L N 0.208 121.335 121.223 -0.159 0.000 2.083 799 L HA -0.161 4.183 4.340 0.005 0.000 0.209 799 L C 2.665 179.510 176.870 -0.041 0.000 1.083 799 L CA 1.594 56.383 54.840 -0.085 0.000 0.752 799 L CB -1.000 40.870 42.059 -0.315 0.000 0.899 799 L HN 0.378 nan 8.230 nan 0.000 0.433 800 T N -0.351 114.140 114.554 -0.105 0.000 2.777 800 T HA -0.154 4.199 4.350 0.005 0.000 0.266 800 T C 1.931 176.580 174.700 -0.086 0.000 1.040 800 T CA 1.330 63.376 62.100 -0.090 0.000 1.141 800 T CB -0.123 68.683 68.868 -0.104 0.000 0.868 800 T HN 0.244 nan 8.240 nan 0.000 0.444 801 M N -0.445 119.082 119.600 -0.121 0.000 2.175 801 M HA -0.052 4.431 4.480 0.005 0.000 0.264 801 M C 2.136 178.345 176.300 -0.151 0.000 1.063 801 M CA 1.245 56.444 55.300 -0.168 0.000 1.119 801 M CB -0.327 32.127 32.600 -0.242 0.000 1.377 801 M HN 0.305 nan 8.290 nan 0.000 0.415 802 W N 2.045 123.212 121.300 -0.221 0.000 2.387 802 W HA -0.175 4.487 4.660 0.004 0.000 0.272 802 W C 2.022 178.417 176.519 -0.208 0.000 1.224 802 W CA 1.468 58.688 57.345 -0.209 0.000 1.210 802 W CB -0.536 28.814 29.460 -0.184 0.000 1.125 802 W HN 0.442 nan 8.180 nan 0.000 0.572 803 Q N -0.394 119.423 119.800 0.028 0.000 2.124 803 Q HA -0.210 4.134 4.340 0.005 0.000 0.202 803 Q C 2.130 178.045 176.000 -0.142 0.000 0.977 803 Q CA 1.754 57.526 55.803 -0.052 0.000 0.850 803 Q CB -0.462 28.235 28.738 -0.068 0.000 0.901 803 Q HN 0.306 nan 8.270 nan 0.000 0.429 804 I N 0.583 121.013 120.570 -0.233 0.000 2.163 804 I HA -0.193 3.980 4.170 0.005 0.000 0.240 804 I C -0.795 174.902 176.117 -0.700 0.000 1.081 804 I CA 0.923 61.934 61.300 -0.481 0.000 1.353 804 I CB -1.361 36.337 38.000 -0.502 0.000 1.054 804 I HN 0.100 nan 8.210 nan 0.000 0.407 805 P HA -0.193 nan 4.420 nan 0.000 0.215 805 P C 1.479 178.689 177.300 -0.150 0.000 1.153 805 P CA 1.525 64.446 63.100 -0.298 0.000 0.853 805 P CB -0.076 31.556 31.700 -0.113 0.000 0.788 806 Q N -0.614 119.145 119.800 -0.069 0.000 2.096 806 Q HA -0.196 4.148 4.340 0.005 0.000 0.204 806 Q C 2.061 178.016 176.000 -0.073 0.000 0.982 806 Q CA 1.093 56.872 55.803 -0.040 0.000 0.850 806 Q CB -0.506 28.213 28.738 -0.032 0.000 0.901 806 Q HN 0.322 nan 8.270 nan 0.000 0.422 807 E N 0.000 120.130 120.200 -0.116 0.000 2.150 807 E HA -0.105 4.248 4.350 0.005 0.000 0.193 807 E C 1.795 178.400 176.600 0.007 0.000 0.985 807 E CA 0.658 57.022 56.400 -0.061 0.000 0.814 807 E CB -0.038 29.623 29.700 -0.065 0.000 0.752 807 E HN 0.290 nan 8.360 nan 0.000 0.466 808 F N 0.586 120.353 119.950 -0.306 0.000 2.134 808 F HA -0.135 4.396 4.527 0.006 0.000 0.299 808 F C 2.447 177.809 175.800 -0.729 0.000 1.097 808 F CA 0.386 58.007 58.000 -0.630 0.000 1.264 808 F CB -1.054 37.363 39.000 -0.971 0.000 1.001 808 F HN -0.150 nan 8.300 nan 0.000 0.479 809 V N -0.106 119.670 119.914 -0.229 0.000 2.307 809 V HA -0.263 3.861 4.120 0.005 0.000 0.245 809 V C 2.488 178.576 176.094 -0.009 0.000 1.045 809 V CA 1.848 64.129 62.300 -0.031 0.000 1.024 809 V CB -0.586 31.271 31.823 0.057 0.000 0.651 809 V HN 0.206 nan 8.190 nan 0.000 0.449 810 K N -0.058 120.329 120.400 -0.022 0.000 2.002 810 K HA -0.135 4.188 4.320 0.005 0.000 0.209 810 K C 1.977 178.576 176.600 -0.001 0.000 1.048 810 K CA 1.650 57.932 56.287 -0.008 0.000 0.930 810 K CB -0.174 32.319 32.500 -0.012 0.000 0.714 810 K HN 0.381 nan 8.250 nan 0.000 0.438 811 L N 0.739 121.959 121.223 -0.006 0.000 2.492 811 L HA 0.019 4.363 4.340 0.005 0.000 0.223 811 L C 0.174 177.044 176.870 0.001 0.000 1.132 811 L CA 0.237 55.080 54.840 0.004 0.000 0.850 811 L CB -0.095 41.975 42.059 0.017 0.000 0.966 811 L HN 0.320 nan 8.230 nan 0.000 0.454 812 Q N 0.241 120.032 119.800 -0.015 0.000 2.452 812 Q HA -0.163 4.180 4.340 0.005 0.000 0.318 812 Q C -0.298 175.728 176.000 0.043 0.000 1.386 812 Q CA -0.085 55.745 55.803 0.045 0.000 0.872 812 Q CB -1.790 26.987 28.738 0.064 0.000 1.151 812 Q HN 0.219 nan 8.270 nan 0.000 0.417 813 V N 1.596 121.466 119.914 -0.074 0.000 2.694 813 V HA 0.033 4.157 4.120 0.005 0.000 0.306 813 V C 1.162 177.344 176.094 0.147 0.000 1.054 813 V CA 0.917 63.185 62.300 -0.054 0.000 1.161 813 V CB 1.252 32.874 31.823 -0.335 0.000 0.916 813 V HN 0.546 nan 8.190 nan 0.000 0.490 814 S N 3.624 119.400 115.700 0.126 0.000 2.672 814 S HA 0.260 4.734 4.470 0.005 0.000 0.276 814 S C 0.766 175.470 174.600 0.174 0.000 1.207 814 S CA -0.461 57.843 58.200 0.174 0.000 1.002 814 S CB 1.528 64.783 63.200 0.092 0.000 0.998 814 S HN 0.731 nan 8.310 nan 0.000 0.542 815 Q N 0.212 120.131 119.800 0.199 0.000 2.124 815 Q HA -0.187 4.157 4.340 0.005 0.000 0.202 815 Q C 1.402 177.363 176.000 -0.065 0.000 0.977 815 Q CA 1.844 57.611 55.803 -0.059 0.000 0.850 815 Q CB -0.236 28.540 28.738 0.064 0.000 0.901 815 Q HN 0.848 nan 8.270 nan 0.000 0.429 816 E N 0.843 121.048 120.200 0.009 0.000 2.070 816 E HA -0.218 4.136 4.350 0.005 0.000 0.197 816 E C 1.780 178.380 176.600 0.001 0.000 1.004 816 E CA 1.805 58.212 56.400 0.011 0.000 0.805 816 E CB -0.094 29.623 29.700 0.028 0.000 0.744 816 E HN 0.441 nan 8.360 nan 0.000 0.451 817 E N -0.507 119.699 120.200 0.009 0.000 2.077 817 E HA -0.165 4.188 4.350 0.005 0.000 0.193 817 E C 1.877 178.468 176.600 -0.014 0.000 0.989 817 E CA 0.880 57.284 56.400 0.007 0.000 0.800 817 E CB -0.243 29.466 29.700 0.016 0.000 0.746 817 E HN 0.236 nan 8.360 nan 0.000 0.452 818 F N 1.548 121.346 119.950 -0.253 0.000 2.134 818 F HA -0.177 4.353 4.527 0.005 0.000 0.299 818 F C 1.823 177.497 175.800 -0.211 0.000 1.097 818 F CA 1.285 59.066 58.000 -0.364 0.000 1.264 818 F CB -0.127 38.268 39.000 -1.009 0.000 1.001 818 F HN -0.089 nan 8.300 nan 0.000 0.479 819 L N -0.756 120.282 121.223 -0.309 0.000 2.046 819 L HA -0.278 4.066 4.340 0.005 0.000 0.208 819 L C 2.602 179.380 176.870 -0.153 0.000 1.077 819 L CA 1.329 56.001 54.840 -0.281 0.000 0.747 819 L CB -1.083 40.930 42.059 -0.077 0.000 0.896 819 L HN 0.282 nan 8.230 nan 0.000 0.432 820 C N -0.666 118.600 119.300 -0.057 0.000 2.457 820 C HA -0.101 4.362 4.460 0.005 0.000 0.278 820 C C 2.852 177.820 174.990 -0.036 0.000 1.309 820 C CA 0.507 59.547 59.018 0.037 0.000 1.735 820 C CB -0.543 27.244 27.740 0.078 0.000 1.992 820 C HN 0.484 nan 8.230 nan 0.000 0.493 821 M N 0.534 120.081 119.600 -0.089 0.000 2.229 821 M HA -0.149 4.335 4.480 0.005 0.000 0.264 821 M C 2.270 178.409 176.300 -0.268 0.000 1.063 821 M CA 1.506 56.731 55.300 -0.126 0.000 1.114 821 M CB -0.410 32.208 32.600 0.031 0.000 1.387 821 M HN 0.325 nan 8.290 nan 0.000 0.420 822 K N 0.280 120.506 120.400 -0.291 0.000 2.057 822 K HA -0.120 4.203 4.320 0.005 0.000 0.207 822 K C 1.612 178.098 176.600 -0.189 0.000 1.049 822 K CA 1.225 57.301 56.287 -0.352 0.000 0.931 822 K CB 0.032 32.214 32.500 -0.531 0.000 0.714 822 K HN 0.130 nan 8.250 nan 0.000 0.440 823 V N 1.488 121.329 119.914 -0.121 0.000 2.427 823 V HA -0.228 3.896 4.120 0.005 0.000 0.248 823 V C 2.198 178.188 176.094 -0.172 0.000 1.051 823 V CA 1.500 63.702 62.300 -0.163 0.000 1.048 823 V CB -0.376 31.122 31.823 -0.542 0.000 0.666 823 V HN 0.314 nan 8.190 nan 0.000 0.456 824 L N -0.884 120.266 121.223 -0.122 0.000 2.131 824 L HA -0.164 4.179 4.340 0.005 0.000 0.210 824 L C 2.418 179.267 176.870 -0.035 0.000 1.092 824 L CA 1.282 56.106 54.840 -0.025 0.000 0.759 824 L CB -0.473 41.628 42.059 0.069 0.000 0.903 824 L HN 0.306 nan 8.230 nan 0.000 0.435 825 L N -0.466 120.664 121.223 -0.155 0.000 2.017 825 L HA -0.250 4.093 4.340 0.005 0.000 0.208 825 L C 2.611 179.459 176.870 -0.037 0.000 1.073 825 L CA 1.094 55.822 54.840 -0.186 0.000 0.745 825 L CB -0.292 41.527 42.059 -0.401 0.000 0.894 825 L HN 0.278 nan 8.230 nan 0.000 0.432 826 L N 0.122 121.342 121.223 -0.005 0.000 2.081 826 L HA -0.212 4.131 4.340 0.005 0.000 0.212 826 L C 1.692 178.664 176.870 0.171 0.000 1.080 826 L CA 1.856 56.748 54.840 0.086 0.000 0.754 826 L CB -0.322 41.770 42.059 0.056 0.000 0.893 826 L HN 0.179 nan 8.230 nan 0.000 0.433 827 L N -0.210 121.110 121.223 0.161 0.000 2.783 827 L HA 0.186 4.529 4.340 0.005 0.000 0.236 827 L C 1.028 178.097 176.870 0.332 0.000 1.225 827 L CA -0.120 54.918 54.840 0.330 0.000 1.026 827 L CB -0.648 41.484 42.059 0.122 0.000 1.314 827 L HN 0.191 nan 8.230 nan 0.000 0.489 828 N N -0.060 118.782 118.700 0.236 0.000 2.280 828 N HA 0.052 4.795 4.740 0.005 0.000 0.192 828 N C -0.285 175.401 175.510 0.295 0.000 1.109 828 N CA 0.342 53.522 53.050 0.218 0.000 0.855 828 N CB 0.581 39.128 38.487 0.099 0.000 0.974 828 N HN 0.104 nan 8.380 nan 0.000 0.482 829 T N 0.342 115.077 114.554 0.301 0.000 2.956 829 T HA 0.550 4.904 4.350 0.005 0.000 0.312 829 T C -0.583 174.298 174.700 0.301 0.000 1.151 829 T CA -0.682 61.565 62.100 0.246 0.000 1.024 829 T CB 1.846 70.822 68.868 0.181 0.000 1.140 829 T HN 0.095 nan 8.240 nan 0.000 0.473 830 I N -0.675 120.011 120.570 0.194 0.000 2.969 830 I HA 0.762 4.936 4.170 0.005 0.000 0.307 830 I C -3.202 173.056 176.117 0.235 0.000 1.149 830 I CA -3.417 57.965 61.300 0.135 0.000 1.008 830 I CB 2.298 40.199 38.000 -0.166 0.000 1.232 830 I HN 0.295 nan 8.210 nan 0.000 0.435 831 P HA 0.193 nan 4.420 nan 0.000 0.270 831 P C 0.732 178.061 177.300 0.048 0.000 1.223 831 P CA -0.233 62.966 63.100 0.165 0.000 0.785 831 P CB 0.700 32.434 31.700 0.056 0.000 0.923 832 L N 1.174 122.416 121.223 0.031 0.000 2.079 832 L HA -0.183 4.160 4.340 0.005 0.000 0.210 832 L C 2.086 178.950 176.870 -0.011 0.000 1.081 832 L CA 1.564 56.404 54.840 -0.000 0.000 0.752 832 L CB -0.757 41.299 42.059 -0.004 0.000 0.896 832 L HN 0.528 nan 8.230 nan 0.000 0.433 833 E N 0.749 120.940 120.200 -0.015 0.000 2.502 833 E HA 0.113 4.466 4.350 0.005 0.000 0.194 833 E C 0.950 177.524 176.600 -0.043 0.000 1.062 833 E CA 0.794 57.178 56.400 -0.028 0.000 0.867 833 E CB -0.108 29.573 29.700 -0.031 0.000 0.888 833 E HN 0.363 nan 8.360 nan 0.000 0.510 834 G N 0.666 109.435 108.800 -0.050 0.000 2.757 834 G HA2 -0.201 3.762 3.960 0.005 0.000 0.638 834 G HA3 -0.201 3.762 3.960 0.005 0.000 0.638 834 G C -0.655 174.169 174.900 -0.128 0.000 1.344 834 G CA -0.274 44.775 45.100 -0.086 0.000 0.855 834 G HN 0.183 nan 8.290 nan 0.000 0.537 835 L N 0.015 121.128 121.223 -0.184 0.000 2.416 835 L HA 0.504 4.848 4.340 0.005 0.000 0.262 835 L C 2.167 178.948 176.870 -0.148 0.000 1.093 835 L CA -0.920 53.797 54.840 -0.206 0.000 0.801 835 L CB 1.058 42.929 42.059 -0.313 0.000 1.191 835 L HN 0.764 nan 8.230 nan 0.000 0.459 836 R N -0.121 120.280 120.500 -0.166 0.000 2.073 836 R HA -0.013 4.330 4.340 0.005 0.000 0.229 836 R C 0.683 176.924 176.300 -0.100 0.000 1.120 836 R CA 0.967 56.958 56.100 -0.182 0.000 0.967 836 R CB -0.119 29.958 30.300 -0.371 0.000 0.862 836 R HN 0.483 nan 8.270 nan 0.000 0.436 837 S N 1.359 117.026 115.700 -0.056 0.000 2.704 837 S HA 0.052 4.526 4.470 0.005 0.000 0.241 837 S C 0.700 175.331 174.600 0.051 0.000 1.264 837 S CA -0.325 57.880 58.200 0.009 0.000 1.236 837 S CB 0.873 64.094 63.200 0.035 0.000 0.928 837 S HN 0.149 nan 8.310 nan 0.000 0.492 838 Q N 2.085 121.899 119.800 0.024 0.000 2.077 838 Q HA -0.137 4.206 4.340 0.005 0.000 0.206 838 Q C 1.907 177.999 176.000 0.154 0.000 0.989 838 Q CA 2.242 58.092 55.803 0.078 0.000 0.853 838 Q CB -0.913 27.840 28.738 0.025 0.000 0.907 838 Q HN 0.496 nan 8.270 nan 0.000 0.418 839 T N 0.109 114.716 114.554 0.089 0.000 2.652 839 T HA -0.214 4.139 4.350 0.005 0.000 0.267 839 T C 1.600 176.352 174.700 0.088 0.000 1.039 839 T CA 1.578 63.723 62.100 0.076 0.000 1.153 839 T CB -0.392 68.502 68.868 0.043 0.000 0.863 839 T HN 0.311 nan 8.240 nan 0.000 0.428 840 Q N 0.284 120.137 119.800 0.089 0.000 2.170 840 Q HA -0.043 4.300 4.340 0.005 0.000 0.203 840 Q C 1.815 177.887 176.000 0.120 0.000 0.976 840 Q CA 1.320 57.172 55.803 0.081 0.000 0.858 840 Q CB -0.681 28.096 28.738 0.064 0.000 0.907 840 Q HN 0.593 nan 8.270 nan 0.000 0.433 841 F N 0.885 120.844 119.950 0.017 0.000 2.102 841 F HA -0.107 4.423 4.527 0.006 0.000 0.298 841 F C 1.637 177.467 175.800 0.049 0.000 1.105 841 F CA 1.912 59.932 58.000 0.034 0.000 1.239 841 F CB -0.082 38.931 39.000 0.021 0.000 0.991 841 F HN 0.165 nan 8.300 nan 0.000 0.474 842 E N -0.044 120.172 120.200 0.026 0.000 2.106 842 E HA -0.194 4.160 4.350 0.005 0.000 0.192 842 E C 2.035 178.582 176.600 -0.088 0.000 0.984 842 E CA 1.388 57.737 56.400 -0.086 0.000 0.806 842 E CB -0.296 29.437 29.700 0.056 0.000 0.750 842 E HN 0.603 nan 8.360 nan 0.000 0.458 843 E N 0.723 120.905 120.200 -0.030 0.000 2.106 843 E HA -0.170 4.183 4.350 0.005 0.000 0.192 843 E C 2.062 178.647 176.600 -0.025 0.000 0.984 843 E CA 0.869 57.257 56.400 -0.019 0.000 0.806 843 E CB -0.086 29.615 29.700 0.001 0.000 0.750 843 E HN 0.221 nan 8.360 nan 0.000 0.458 844 M N 0.737 120.321 119.600 -0.026 0.000 2.099 844 M HA -0.187 4.297 4.480 0.005 0.000 0.262 844 M C 2.429 178.773 176.300 0.072 0.000 1.067 844 M CA 1.467 56.797 55.300 0.050 0.000 1.124 844 M CB 0.049 32.694 32.600 0.075 0.000 1.353 844 M HN -0.115 nan 8.290 nan 0.000 0.410 845 R N -0.450 119.960 120.500 -0.151 0.000 2.105 845 R HA -0.122 4.221 4.340 0.005 0.000 0.239 845 R C 1.959 178.268 176.300 0.015 0.000 1.135 845 R CA 2.078 58.095 56.100 -0.139 0.000 0.967 845 R CB -0.164 29.892 30.300 -0.407 0.000 0.861 845 R HN 0.405 nan 8.270 nan 0.000 0.442 846 S N -0.002 115.690 115.700 -0.014 0.000 2.368 846 S HA -0.132 4.341 4.470 0.005 0.000 0.224 846 S C 1.924 176.536 174.600 0.020 0.000 1.029 846 S CA 1.414 59.625 58.200 0.019 0.000 0.988 846 S CB -0.089 63.108 63.200 -0.004 0.000 0.838 846 S HN 0.602 nan 8.310 nan 0.000 0.462 847 S N 0.491 116.179 115.700 -0.020 0.000 2.402 847 S HA -0.060 4.414 4.470 0.005 0.000 0.229 847 S C 1.591 176.090 174.600 -0.169 0.000 1.021 847 S CA 0.766 58.898 58.200 -0.114 0.000 0.974 847 S CB -0.712 62.372 63.200 -0.193 0.000 0.800 847 S HN 0.564 nan 8.310 nan 0.000 0.484 848 Y N 1.153 121.454 120.300 0.002 0.000 2.475 848 Y HA 0.339 4.892 4.550 0.006 0.000 0.289 848 Y C 2.089 178.022 175.900 0.055 0.000 1.121 848 Y CA 0.285 58.395 58.100 0.017 0.000 1.257 848 Y CB -0.229 38.233 38.460 0.003 0.000 1.026 848 Y HN 0.251 nan 8.280 nan 0.000 0.555 849 I N -0.495 120.196 120.570 0.201 0.000 2.353 849 I HA -0.249 3.924 4.170 0.005 0.000 0.248 849 I C 2.182 178.403 176.117 0.173 0.000 1.119 849 I CA 1.142 62.587 61.300 0.242 0.000 1.417 849 I CB -0.229 37.941 38.000 0.282 0.000 1.078 849 I HN 0.123 nan 8.210 nan 0.000 0.421 850 R N 0.319 120.864 120.500 0.075 0.000 2.115 850 R HA -0.185 4.159 4.340 0.005 0.000 0.230 850 R C 2.102 178.414 176.300 0.019 0.000 1.111 850 R CA 1.128 57.240 56.100 0.020 0.000 0.976 850 R CB -0.167 30.119 30.300 -0.023 0.000 0.870 850 R HN 0.218 nan 8.270 nan 0.000 0.445 851 E N 0.900 121.107 120.200 0.011 0.000 2.152 851 E HA -0.132 4.222 4.350 0.005 0.000 0.192 851 E C 1.688 178.326 176.600 0.063 0.000 0.983 851 E CA 0.507 56.911 56.400 0.007 0.000 0.818 851 E CB -0.054 29.622 29.700 -0.040 0.000 0.758 851 E HN 0.094 nan 8.360 nan 0.000 0.467 852 L N 0.326 121.616 121.223 0.111 0.000 2.093 852 L HA -0.050 4.293 4.340 0.005 0.000 0.208 852 L C 1.904 178.860 176.870 0.144 0.000 1.085 852 L CA 1.577 56.489 54.840 0.120 0.000 0.755 852 L CB -0.432 41.705 42.059 0.129 0.000 0.904 852 L HN 0.223 nan 8.230 nan 0.000 0.435 853 I N -0.463 120.202 120.570 0.159 0.000 2.179 853 I HA -0.320 3.854 4.170 0.005 0.000 0.242 853 I C 2.423 178.577 176.117 0.061 0.000 1.088 853 I CA 1.450 62.817 61.300 0.112 0.000 1.357 853 I CB -0.411 37.591 38.000 0.004 0.000 1.051 853 I HN 0.267 nan 8.210 nan 0.000 0.409 854 K N 1.004 121.427 120.400 0.039 0.000 2.063 854 K HA -0.164 4.159 4.320 0.005 0.000 0.208 854 K C 2.291 178.911 176.600 0.033 0.000 1.048 854 K CA 1.560 57.861 56.287 0.023 0.000 0.928 854 K CB -0.336 32.169 32.500 0.009 0.000 0.713 854 K HN 0.316 nan 8.250 nan 0.000 0.442 855 A N 1.648 124.494 122.820 0.044 0.000 1.908 855 A HA -0.173 4.150 4.320 0.005 0.000 0.218 855 A C 2.153 179.765 177.584 0.048 0.000 1.181 855 A CA 1.418 53.481 52.037 0.043 0.000 0.627 855 A CB -0.642 18.385 19.000 0.044 0.000 0.818 855 A HN 0.193 nan 8.150 nan 0.000 0.445 856 I N -0.358 120.251 120.570 0.065 0.000 2.286 856 I HA -0.189 3.984 4.170 0.005 0.000 0.248 856 I C 2.632 178.780 176.117 0.053 0.000 1.115 856 I CA 1.054 62.395 61.300 0.070 0.000 1.392 856 I CB -0.579 37.488 38.000 0.110 0.000 1.065 856 I HN 0.406 nan 8.210 nan 0.000 0.418 857 G N 0.978 109.804 108.800 0.044 0.000 2.470 857 G HA2 -0.177 3.786 3.960 0.005 0.000 0.220 857 G HA3 -0.177 3.786 3.960 0.005 0.000 0.220 857 G C 1.687 176.602 174.900 0.025 0.000 1.121 857 G CA 0.338 45.456 45.100 0.029 0.000 0.766 857 G HN 0.287 nan 8.290 nan 0.000 0.553 858 L N -0.220 121.019 121.223 0.027 0.000 2.079 858 L HA -0.067 4.276 4.340 0.005 0.000 0.210 858 L C 3.393 180.278 176.870 0.023 0.000 1.081 858 L CA 1.850 56.704 54.840 0.023 0.000 0.752 858 L CB -0.420 41.654 42.059 0.025 0.000 0.896 858 L HN 0.413 nan 8.230 nan 0.000 0.433 859 R N -0.341 120.175 120.500 0.028 0.000 2.107 859 R HA 0.289 4.633 4.340 0.005 0.000 0.195 859 R C 1.603 177.919 176.300 0.027 0.000 1.214 859 R CA 0.613 56.729 56.100 0.027 0.000 1.129 859 R CB -1.112 29.207 30.300 0.031 0.000 1.045 859 R HN 0.309 nan 8.270 nan 0.000 0.489 860 Q N 1.871 121.692 119.800 0.034 0.000 2.465 860 Q HA 0.468 4.812 4.340 0.005 0.000 0.237 860 Q C 1.470 177.488 176.000 0.030 0.000 1.288 860 Q CA 0.726 56.550 55.803 0.035 0.000 0.888 860 Q CB -0.869 27.898 28.738 0.048 0.000 1.570 860 Q HN 0.918 nan 8.270 nan 0.000 0.532 861 K N 1.058 121.472 120.400 0.023 0.000 2.097 861 K HA 0.213 4.536 4.320 0.005 0.000 0.205 861 K C 1.382 177.991 176.600 0.016 0.000 1.050 861 K CA 0.951 57.248 56.287 0.017 0.000 0.938 861 K CB -0.618 31.890 32.500 0.013 0.000 0.718 861 K HN 1.195 nan 8.250 nan 0.000 0.442 862 G N 0.428 109.239 108.800 0.018 0.000 2.491 862 G HA2 0.306 4.269 3.960 0.005 0.000 0.238 862 G HA3 0.306 4.269 3.960 0.005 0.000 0.238 862 G C 1.252 176.162 174.900 0.018 0.000 1.277 862 G CA 0.186 45.295 45.100 0.016 0.000 0.851 862 G HN 0.838 nan 8.290 nan 0.000 0.573 863 V N 1.545 121.467 119.914 0.012 0.000 2.379 863 V HA -0.125 3.998 4.120 0.005 0.000 0.245 863 V C 2.509 178.614 176.094 0.018 0.000 1.044 863 V CA 1.915 64.221 62.300 0.010 0.000 1.036 863 V CB -0.865 30.959 31.823 0.002 0.000 0.664 863 V HN 0.413 nan 8.190 nan 0.000 0.453 864 V N 2.275 122.200 119.914 0.017 0.000 2.307 864 V HA -0.184 3.939 4.120 0.005 0.000 0.245 864 V C 3.124 179.239 176.094 0.035 0.000 1.045 864 V CA 2.412 64.724 62.300 0.021 0.000 1.024 864 V CB -0.951 30.880 31.823 0.014 0.000 0.651 864 V HN 0.806 nan 8.190 nan 0.000 0.449 865 S N 1.461 117.181 115.700 0.034 0.000 2.368 865 S HA -0.210 4.264 4.470 0.005 0.000 0.224 865 S C 2.172 176.810 174.600 0.063 0.000 1.029 865 S CA 1.671 59.897 58.200 0.043 0.000 0.988 865 S CB -0.848 62.372 63.200 0.034 0.000 0.838 865 S HN 0.719 nan 8.310 nan 0.000 0.462 866 S N 1.290 117.025 115.700 0.058 0.000 2.402 866 S HA -0.058 4.415 4.470 0.005 0.000 0.229 866 S C 2.018 176.686 174.600 0.114 0.000 1.021 866 S CA 1.252 59.498 58.200 0.076 0.000 0.974 866 S CB -0.932 62.298 63.200 0.051 0.000 0.800 866 S HN 0.533 nan 8.310 nan 0.000 0.484 867 S N 1.022 116.777 115.700 0.093 0.000 2.371 867 S HA -0.047 4.426 4.470 0.005 0.000 0.224 867 S C 2.530 177.251 174.600 0.201 0.000 1.029 867 S CA 1.486 59.760 58.200 0.122 0.000 0.978 867 S CB -0.925 62.314 63.200 0.066 0.000 0.833 867 S HN 0.874 nan 8.310 nan 0.000 0.466 868 Q N 1.152 121.039 119.800 0.145 0.000 2.119 868 Q HA 0.037 4.380 4.340 0.005 0.000 0.201 868 Q C 2.069 178.188 176.000 0.198 0.000 0.972 868 Q CA 1.744 57.641 55.803 0.156 0.000 0.847 868 Q CB -0.839 27.951 28.738 0.086 0.000 0.903 868 Q HN 0.726 nan 8.270 nan 0.000 0.433 869 R N -1.580 119.016 120.500 0.161 0.000 2.115 869 R HA 0.002 4.345 4.340 0.005 0.000 0.230 869 R C 2.040 178.423 176.300 0.139 0.000 1.111 869 R CA 1.267 57.444 56.100 0.128 0.000 0.976 869 R CB -0.343 30.016 30.300 0.099 0.000 0.870 869 R HN 0.581 nan 8.270 nan 0.000 0.445 870 F N 0.179 120.167 119.950 0.064 0.000 2.134 870 F HA -0.233 4.298 4.527 0.006 0.000 0.299 870 F C 1.920 177.753 175.800 0.056 0.000 1.097 870 F CA 1.513 59.535 58.000 0.037 0.000 1.264 870 F CB -0.491 38.541 39.000 0.054 0.000 1.001 870 F HN 0.058 nan 8.300 nan 0.000 0.479 871 Y N 1.298 121.696 120.300 0.164 0.000 2.181 871 Y HA -0.264 4.289 4.550 0.006 0.000 0.288 871 Y C 2.436 178.296 175.900 -0.067 0.000 1.146 871 Y CA 2.252 60.406 58.100 0.090 0.000 1.164 871 Y CB -0.737 37.767 38.460 0.075 0.000 0.982 871 Y HN 0.216 nan 8.280 nan 0.000 0.515 872 Q N -0.142 119.617 119.800 -0.070 0.000 2.084 872 Q HA -0.169 4.174 4.340 0.005 0.000 0.202 872 Q C 2.313 178.190 176.000 -0.205 0.000 0.978 872 Q CA 1.962 57.683 55.803 -0.137 0.000 0.844 872 Q CB -0.227 28.520 28.738 0.015 0.000 0.898 872 Q HN 0.513 nan 8.270 nan 0.000 0.426 873 L N 0.275 121.373 121.223 -0.207 0.000 2.072 873 L HA -0.126 4.218 4.340 0.005 0.000 0.205 873 L C 2.679 179.329 176.870 -0.366 0.000 1.079 873 L CA 1.517 56.227 54.840 -0.218 0.000 0.752 873 L CB -0.817 41.124 42.059 -0.196 0.000 0.906 873 L HN 0.387 nan 8.230 nan 0.000 0.436 874 T N -2.842 111.348 114.554 -0.606 0.000 2.951 874 T HA -0.170 4.184 4.350 0.005 0.000 0.268 874 T C 1.819 176.327 174.700 -0.321 0.000 1.073 874 T CA 0.952 62.571 62.100 -0.802 0.000 1.134 874 T CB -0.099 67.997 68.868 -1.287 0.000 0.884 874 T HN -0.000 nan 8.240 nan 0.000 0.479 875 K N 1.272 121.499 120.400 -0.289 0.000 2.155 875 K HA 0.228 4.551 4.320 0.005 0.000 0.203 875 K C 2.101 178.617 176.600 -0.140 0.000 1.052 875 K CA 0.699 56.835 56.287 -0.251 0.000 0.948 875 K CB -0.854 31.263 32.500 -0.639 0.000 0.728 875 K HN 0.460 nan 8.250 nan 0.000 0.448 876 L N 0.168 121.303 121.223 -0.147 0.000 2.083 876 L HA -0.111 4.232 4.340 0.005 0.000 0.209 876 L C 1.875 178.708 176.870 -0.061 0.000 1.083 876 L CA 1.204 56.005 54.840 -0.064 0.000 0.752 876 L CB -0.132 41.930 42.059 0.005 0.000 0.899 876 L HN 0.209 nan 8.230 nan 0.000 0.433 877 L N -0.508 120.650 121.223 -0.108 0.000 2.056 877 L HA -0.220 4.124 4.340 0.005 0.000 0.207 877 L C 2.218 179.036 176.870 -0.086 0.000 1.078 877 L CA 1.217 55.977 54.840 -0.133 0.000 0.749 877 L CB -0.761 41.213 42.059 -0.142 0.000 0.901 877 L HN 0.275 nan 8.230 nan 0.000 0.433 878 D N 0.195 120.620 120.400 0.042 0.000 2.104 878 D HA -0.176 4.467 4.640 0.005 0.000 0.194 878 D C 1.892 178.237 176.300 0.076 0.000 0.994 878 D CA 1.121 55.203 54.000 0.138 0.000 0.830 878 D CB -0.336 40.586 40.800 0.203 0.000 0.959 878 D HN 0.212 nan 8.370 nan 0.000 0.452 879 N N 0.228 118.939 118.700 0.018 0.000 2.443 879 N HA -0.073 4.670 4.740 0.005 0.000 0.184 879 N C 1.848 177.341 175.510 -0.027 0.000 1.037 879 N CA 0.161 53.215 53.050 0.006 0.000 0.896 879 N CB -0.209 38.269 38.487 -0.015 0.000 0.959 879 N HN 0.294 nan 8.380 nan 0.000 0.442 880 L N 0.210 121.375 121.223 -0.096 0.000 2.131 880 L HA -0.161 4.183 4.340 0.005 0.000 0.210 880 L C 2.120 178.915 176.870 -0.125 0.000 1.092 880 L CA 0.926 55.681 54.840 -0.141 0.000 0.759 880 L CB -0.437 41.488 42.059 -0.222 0.000 0.903 880 L HN 0.289 nan 8.230 nan 0.000 0.435 881 H N 0.102 119.153 119.070 -0.031 0.000 2.319 881 H HA -0.188 4.371 4.556 0.005 0.000 0.299 881 H C 1.864 177.175 175.328 -0.029 0.000 1.092 881 H CA 1.680 57.712 56.048 -0.026 0.000 1.302 881 H CB -0.179 29.580 29.762 -0.005 0.000 1.373 881 H HN 0.378 nan 8.280 nan 0.000 0.497 882 D N 0.665 121.131 120.400 0.110 0.000 2.097 882 D HA -0.126 4.517 4.640 0.005 0.000 0.195 882 D C 2.496 178.801 176.300 0.008 0.000 0.989 882 D CA 0.465 54.496 54.000 0.051 0.000 0.827 882 D CB -0.392 40.431 40.800 0.038 0.000 0.966 882 D HN 0.242 nan 8.370 nan 0.000 0.456 883 L N 0.887 122.097 121.223 -0.020 0.000 1.994 883 L HA -0.181 4.162 4.340 0.005 0.000 0.208 883 L C 2.388 179.207 176.870 -0.084 0.000 1.071 883 L CA 1.057 55.864 54.840 -0.054 0.000 0.745 883 L CB -0.132 41.885 42.059 -0.071 0.000 0.892 883 L HN -0.133 nan 8.230 nan 0.000 0.431 884 V N 0.127 119.969 119.914 -0.120 0.000 2.594 884 V HA -0.307 3.816 4.120 0.005 0.000 0.253 884 V C 2.512 178.449 176.094 -0.261 0.000 1.069 884 V CA 2.000 64.157 62.300 -0.239 0.000 1.082 884 V CB -0.798 30.845 31.823 -0.300 0.000 0.680 884 V HN 0.503 nan 8.190 nan 0.000 0.469 885 K N 0.084 120.436 120.400 -0.080 0.000 2.103 885 K HA -0.254 4.070 4.320 0.005 0.000 0.207 885 K C 2.175 178.809 176.600 0.057 0.000 1.048 885 K CA 1.731 58.040 56.287 0.037 0.000 0.930 885 K CB -0.097 32.442 32.500 0.065 0.000 0.716 885 K HN 0.558 nan 8.250 nan 0.000 0.444 886 Q N 0.246 120.056 119.800 0.017 0.000 2.119 886 Q HA -0.084 4.260 4.340 0.005 0.000 0.201 886 Q C 2.186 178.233 176.000 0.078 0.000 0.972 886 Q CA 1.156 56.987 55.803 0.047 0.000 0.847 886 Q CB 0.028 28.771 28.738 0.009 0.000 0.903 886 Q HN 0.355 nan 8.270 nan 0.000 0.433 887 L N -0.650 120.574 121.223 0.001 0.000 2.109 887 L HA -0.166 4.177 4.340 0.005 0.000 0.207 887 L C 2.130 179.097 176.870 0.162 0.000 1.086 887 L CA 1.207 56.065 54.840 0.029 0.000 0.760 887 L CB -0.523 41.471 42.059 -0.108 0.000 0.910 887 L HN 0.353 nan 8.230 nan 0.000 0.437 888 H N -0.728 118.401 119.070 0.098 0.000 2.321 888 H HA -0.226 4.332 4.556 0.004 0.000 0.300 888 H C 2.145 177.557 175.328 0.139 0.000 1.087 888 H CA 1.282 57.400 56.048 0.116 0.000 1.319 888 H CB 0.183 29.995 29.762 0.085 0.000 1.379 888 H HN 0.117 nan 8.280 nan 0.000 0.501 889 L N 0.244 121.626 121.223 0.265 0.000 2.017 889 L HA -0.210 4.133 4.340 0.005 0.000 0.208 889 L C 2.161 179.157 176.870 0.211 0.000 1.073 889 L CA 1.576 56.533 54.840 0.195 0.000 0.745 889 L CB -0.905 41.248 42.059 0.156 0.000 0.894 889 L HN 0.240 nan 8.230 nan 0.000 0.432 890 Y N -0.743 119.641 120.300 0.140 0.000 2.165 890 Y HA -0.339 4.217 4.550 0.009 0.000 0.286 890 Y C 2.841 178.865 175.900 0.207 0.000 1.155 890 Y CA 2.045 60.238 58.100 0.156 0.000 1.164 890 Y CB -0.694 37.853 38.460 0.144 0.000 0.978 890 Y HN 0.487 nan 8.280 nan 0.000 0.513 891 C N -0.320 119.203 119.300 0.370 0.000 2.442 891 C HA -0.173 4.291 4.460 0.005 0.000 0.279 891 C C 2.680 177.834 174.990 0.273 0.000 1.237 891 C CA 1.306 60.551 59.018 0.378 0.000 1.722 891 C CB -1.616 26.368 27.740 0.407 0.000 2.056 891 C HN 0.690 nan 8.230 nan 0.000 0.469 892 L N 2.212 123.552 121.223 0.196 0.000 2.042 892 L HA -0.104 4.240 4.340 0.005 0.000 0.210 892 L C 2.229 179.171 176.870 0.119 0.000 1.076 892 L CA 2.104 57.031 54.840 0.145 0.000 0.749 892 L CB -1.221 40.898 42.059 0.101 0.000 0.893 892 L HN 0.424 nan 8.230 nan 0.000 0.432 893 N N -0.984 117.750 118.700 0.057 0.000 2.084 893 N HA -0.154 4.589 4.740 0.005 0.000 0.190 893 N C 1.692 177.183 175.510 -0.032 0.000 1.030 893 N CA 2.021 55.066 53.050 -0.008 0.000 0.849 893 N CB -0.596 37.857 38.487 -0.056 0.000 1.012 893 N HN 0.407 nan 8.380 nan 0.000 0.423 894 T N 0.779 115.310 114.554 -0.038 0.000 2.867 894 T HA -0.084 4.270 4.350 0.005 0.000 0.268 894 T C 1.634 176.373 174.700 0.065 0.000 1.057 894 T CA 0.482 62.616 62.100 0.058 0.000 1.136 894 T CB -0.346 68.632 68.868 0.184 0.000 0.874 894 T HN 0.161 nan 8.240 nan 0.000 0.466 895 F N 1.795 121.583 119.950 -0.271 0.000 2.102 895 F HA 0.021 4.552 4.527 0.006 0.000 0.298 895 F C 1.936 177.485 175.800 -0.418 0.000 1.105 895 F CA 0.758 58.282 58.000 -0.794 0.000 1.239 895 F CB -0.486 38.167 39.000 -0.578 0.000 0.991 895 F HN 0.072 nan 8.300 nan 0.000 0.474 896 I N -0.116 120.326 120.570 -0.212 0.000 2.361 896 I HA -0.277 3.897 4.170 0.005 0.000 0.251 896 I C 1.299 177.293 176.117 -0.205 0.000 1.133 896 I CA 1.372 62.539 61.300 -0.222 0.000 1.413 896 I CB -0.437 37.522 38.000 -0.069 0.000 1.073 896 I HN 0.288 nan 8.210 nan 0.000 0.424 897 Q N -0.286 119.428 119.800 -0.145 0.000 2.188 897 Q HA 0.070 4.414 4.340 0.005 0.000 0.212 897 Q C 1.884 177.842 176.000 -0.070 0.000 0.846 897 Q CA 0.319 56.067 55.803 -0.091 0.000 0.989 897 Q CB 0.407 29.117 28.738 -0.047 0.000 1.114 897 Q HN 0.465 nan 8.270 nan 0.000 0.488 898 S N 0.817 116.441 115.700 -0.127 0.000 2.368 898 S HA -0.339 4.135 4.470 0.005 0.000 0.226 898 S C 2.288 176.890 174.600 0.003 0.000 1.044 898 S CA 1.567 59.763 58.200 -0.008 0.000 1.062 898 S CB -0.512 62.624 63.200 -0.107 0.000 0.931 898 S HN 0.543 nan 8.310 nan 0.000 0.440 899 R N 1.495 121.960 120.500 -0.057 0.000 2.073 899 R HA 0.315 4.658 4.340 0.005 0.000 0.234 899 R C 2.769 179.057 176.300 -0.019 0.000 1.134 899 R CA 2.048 58.127 56.100 -0.034 0.000 0.952 899 R CB -1.834 28.433 30.300 -0.056 0.000 0.850 899 R HN 0.875 nan 8.270 nan 0.000 0.433 900 A N 0.478 123.282 122.820 -0.027 0.000 1.969 900 A HA 0.163 4.486 4.320 0.005 0.000 0.218 900 A C 2.278 179.861 177.584 -0.002 0.000 1.169 900 A CA 1.299 53.326 52.037 -0.016 0.000 0.635 900 A CB -0.089 18.898 19.000 -0.022 0.000 0.810 900 A HN 0.444 nan 8.150 nan 0.000 0.445 901 L N -0.887 120.341 121.223 0.008 0.000 2.567 901 L HA 0.071 4.414 4.340 0.005 0.000 0.225 901 L C 0.622 177.509 176.870 0.028 0.000 1.119 901 L CA 0.425 55.279 54.840 0.022 0.000 0.871 901 L CB -0.046 42.036 42.059 0.039 0.000 1.036 901 L HN 0.305 nan 8.230 nan 0.000 0.459 902 S N -0.383 115.334 115.700 0.028 0.000 3.635 902 S HA -0.118 4.355 4.470 0.005 0.000 0.328 902 S C 0.057 174.683 174.600 0.044 0.000 1.135 902 S CA 0.169 58.386 58.200 0.028 0.000 0.942 902 S CB -1.692 61.516 63.200 0.013 0.000 0.930 902 S HN 0.156 nan 8.310 nan 0.000 0.512 903 V N 1.190 121.158 119.914 0.091 0.000 2.370 903 V HA 0.677 4.801 4.120 0.005 0.000 0.283 903 V C 0.512 176.721 176.094 0.191 0.000 1.023 903 V CA 0.064 62.427 62.300 0.106 0.000 0.857 903 V CB 1.341 33.252 31.823 0.147 0.000 0.985 903 V HN 0.579 nan 8.190 nan 0.000 0.443 904 E N 4.310 124.558 120.200 0.080 0.000 2.313 904 E HA 0.600 4.954 4.350 0.005 0.000 0.276 904 E C -1.177 175.474 176.600 0.085 0.000 1.031 904 E CA -0.317 56.161 56.400 0.131 0.000 0.857 904 E CB 0.888 30.625 29.700 0.061 0.000 1.040 904 E HN 0.501 nan 8.360 nan 0.000 0.408 905 F N 2.903 122.921 119.950 0.113 0.000 2.445 905 F HA 0.378 4.908 4.527 0.005 0.000 0.348 905 F C -2.113 173.770 175.800 0.138 0.000 1.125 905 F CA -2.361 55.744 58.000 0.175 0.000 0.983 905 F CB 2.226 41.422 39.000 0.327 0.000 1.198 905 F HN 0.291 nan 8.300 nan 0.000 0.436 906 P HA 0.020 nan 4.420 nan 0.000 0.269 906 P C 0.779 178.165 177.300 0.143 0.000 1.217 906 P CA 0.036 63.221 63.100 0.142 0.000 0.783 906 P CB 0.893 32.651 31.700 0.096 0.000 0.898 907 E N 0.948 121.205 120.200 0.096 0.000 2.038 907 E HA -0.180 4.173 4.350 0.005 0.000 0.195 907 E C 1.819 178.434 176.600 0.024 0.000 1.000 907 E CA 1.777 58.219 56.400 0.069 0.000 0.803 907 E CB -0.569 29.161 29.700 0.049 0.000 0.750 907 E HN 0.517 nan 8.360 nan 0.000 0.448 908 M N 0.280 119.881 119.600 0.001 0.000 2.086 908 M HA -0.126 4.357 4.480 0.005 0.000 0.261 908 M C 2.573 178.785 176.300 -0.146 0.000 1.067 908 M CA 1.541 56.809 55.300 -0.054 0.000 1.116 908 M CB -0.469 32.108 32.600 -0.039 0.000 1.348 908 M HN 0.131 nan 8.290 nan 0.000 0.407 909 M N -0.252 119.261 119.600 -0.145 0.000 2.175 909 M HA -0.125 4.358 4.480 0.005 0.000 0.264 909 M C 1.913 178.063 176.300 -0.249 0.000 1.063 909 M CA 1.757 56.864 55.300 -0.321 0.000 1.119 909 M CB -0.321 32.214 32.600 -0.108 0.000 1.377 909 M HN 0.085 nan 8.290 nan 0.000 0.415 910 S N 1.098 116.773 115.700 -0.040 0.000 2.370 910 S HA -0.196 4.277 4.470 0.005 0.000 0.226 910 S C 1.675 176.182 174.600 -0.155 0.000 1.033 910 S CA 1.999 60.186 58.200 -0.021 0.000 1.011 910 S CB -0.398 62.940 63.200 0.230 0.000 0.852 910 S HN 0.629 nan 8.310 nan 0.000 0.457 911 E N 1.221 121.357 120.200 -0.107 0.000 2.110 911 E HA -0.086 4.267 4.350 0.005 0.000 0.193 911 E C 1.804 178.303 176.600 -0.168 0.000 0.988 911 E CA 0.999 57.337 56.400 -0.104 0.000 0.804 911 E CB -0.343 29.314 29.700 -0.071 0.000 0.745 911 E HN 0.283 nan 8.360 nan 0.000 0.458 912 V N 0.570 120.325 119.914 -0.266 0.000 2.358 912 V HA -0.211 3.912 4.120 0.005 0.000 0.246 912 V C 2.372 178.318 176.094 -0.246 0.000 1.047 912 V CA 1.747 63.875 62.300 -0.287 0.000 1.035 912 V CB -0.413 31.079 31.823 -0.552 0.000 0.658 912 V HN 0.304 nan 8.190 nan 0.000 0.452 913 I N 0.506 120.865 120.570 -0.351 0.000 2.179 913 I HA -0.220 3.954 4.170 0.005 0.000 0.242 913 I C 2.661 178.561 176.117 -0.361 0.000 1.088 913 I CA 1.554 62.629 61.300 -0.375 0.000 1.357 913 I CB -0.585 36.981 38.000 -0.723 0.000 1.051 913 I HN 0.278 nan 8.210 nan 0.000 0.409 914 A N 0.583 123.187 122.820 -0.360 0.000 1.898 914 A HA -0.083 4.241 4.320 0.005 0.000 0.216 914 A C 2.472 180.015 177.584 -0.067 0.000 1.181 914 A CA 1.762 53.718 52.037 -0.135 0.000 0.620 914 A CB -0.717 18.280 19.000 -0.005 0.000 0.819 914 A HN 0.430 nan 8.150 nan 0.000 0.442 915 A N -2.107 120.668 122.820 -0.075 0.000 2.016 915 A HA 0.016 4.340 4.320 0.005 0.000 0.217 915 A C 2.038 179.615 177.584 -0.012 0.000 1.162 915 A CA 1.469 53.485 52.037 -0.034 0.000 0.662 915 A CB -0.069 18.911 19.000 -0.034 0.000 0.812 915 A HN 0.452 nan 8.150 nan 0.000 0.450 916 Q N -1.379 118.408 119.800 -0.022 0.000 2.313 916 Q HA 0.300 4.643 4.340 0.005 0.000 0.263 916 Q C 1.952 177.921 176.000 -0.053 0.000 0.820 916 Q CA 0.003 55.815 55.803 0.015 0.000 0.974 916 Q CB -0.126 28.677 28.738 0.108 0.000 1.156 916 Q HN 0.545 nan 8.270 nan 0.000 0.517 917 L N 1.442 122.607 121.223 -0.098 0.000 2.013 917 L HA -0.171 4.173 4.340 0.005 0.000 0.212 917 L C -0.542 176.271 176.870 -0.095 0.000 1.073 917 L CA 1.907 56.654 54.840 -0.154 0.000 0.753 917 L CB -1.771 40.218 42.059 -0.117 0.000 0.890 917 L HN 0.117 nan 8.230 nan 0.000 0.432 918 P HA -0.207 nan 4.420 nan 0.000 0.215 918 P C 1.530 178.814 177.300 -0.027 0.000 1.153 918 P CA 1.399 64.486 63.100 -0.021 0.000 0.853 918 P CB -0.034 31.664 31.700 -0.004 0.000 0.788 919 K N -0.015 120.366 120.400 -0.032 0.000 2.057 919 K HA -0.121 4.202 4.320 0.005 0.000 0.207 919 K C 1.988 178.549 176.600 -0.065 0.000 1.049 919 K CA 1.388 57.657 56.287 -0.031 0.000 0.931 919 K CB -0.548 31.948 32.500 -0.007 0.000 0.714 919 K HN 0.060 nan 8.250 nan 0.000 0.440 920 I N 1.228 121.733 120.570 -0.107 0.000 2.252 920 I HA -0.281 3.892 4.170 0.005 0.000 0.245 920 I C 2.266 178.340 176.117 -0.071 0.000 1.102 920 I CA 1.022 62.234 61.300 -0.147 0.000 1.385 920 I CB -0.209 37.648 38.000 -0.238 0.000 1.064 920 I HN 0.182 nan 8.210 nan 0.000 0.414 921 L N 0.629 121.825 121.223 -0.045 0.000 2.141 921 L HA -0.147 4.196 4.340 0.005 0.000 0.209 921 L C 2.601 179.472 176.870 0.003 0.000 1.094 921 L CA 1.059 55.905 54.840 0.011 0.000 0.763 921 L CB -0.543 41.533 42.059 0.028 0.000 0.908 921 L HN 0.226 nan 8.230 nan 0.000 0.437 922 A N -0.345 122.467 122.820 -0.013 0.000 2.239 922 A HA 0.187 4.510 4.320 0.005 0.000 0.209 922 A C 1.701 179.273 177.584 -0.019 0.000 1.171 922 A CA 0.772 52.802 52.037 -0.010 0.000 0.768 922 A CB -0.644 18.349 19.000 -0.011 0.000 0.790 922 A HN 0.532 nan 8.150 nan 0.000 0.478 923 G N -1.314 107.467 108.800 -0.032 0.000 2.176 923 G HA2 -0.221 3.742 3.960 0.005 0.000 0.252 923 G HA3 -0.221 3.742 3.960 0.005 0.000 0.252 923 G C 0.326 175.195 174.900 -0.053 0.000 1.024 923 G CA 0.425 45.498 45.100 -0.045 0.000 0.755 923 G HN 0.289 nan 8.290 nan 0.000 0.507 924 M N 0.308 119.875 119.600 -0.056 0.000 2.854 924 M HA 0.378 4.862 4.480 0.005 0.000 0.251 924 M C 0.819 177.083 176.300 -0.059 0.000 1.301 924 M CA 0.069 55.342 55.300 -0.044 0.000 1.059 924 M CB -1.035 31.550 32.600 -0.025 0.000 1.419 924 M HN 0.787 nan 8.290 nan 0.000 0.467 925 V N -2.126 117.727 119.914 -0.101 0.000 3.181 925 V HA 0.630 4.753 4.120 0.005 0.000 0.308 925 V C -0.753 175.275 176.094 -0.109 0.000 1.214 925 V CA -1.303 60.917 62.300 -0.134 0.000 1.053 925 V CB 2.907 34.505 31.823 -0.374 0.000 1.069 925 V HN 0.289 nan 8.190 nan 0.000 0.441 926 K N 2.195 122.548 120.400 -0.078 0.000 2.414 926 K HA 0.580 4.903 4.320 0.005 0.000 0.251 926 K C -2.806 173.738 176.600 -0.094 0.000 1.037 926 K CA -1.845 54.398 56.287 -0.073 0.000 0.980 926 K CB 1.428 33.908 32.500 -0.033 0.000 1.280 926 K HN 0.580 nan 8.250 nan 0.000 0.451 927 P HA 0.051 nan 4.420 nan 0.000 0.271 927 P C -0.832 176.354 177.300 -0.189 0.000 1.216 927 P CA -0.102 62.786 63.100 -0.354 0.000 0.771 927 P CB 0.652 31.892 31.700 -0.767 0.000 0.864 928 L N 4.052 125.268 121.223 -0.011 0.000 2.312 928 L HA 0.451 4.795 4.340 0.005 0.000 0.281 928 L C 0.121 176.998 176.870 0.012 0.000 1.070 928 L CA -0.503 54.334 54.840 -0.005 0.000 0.805 928 L CB 0.451 42.516 42.059 0.009 0.000 1.174 928 L HN 0.201 nan 8.230 nan 0.000 0.434 929 L N 1.945 123.118 121.223 -0.084 0.000 2.354 929 L HA 0.371 4.714 4.340 0.005 0.000 0.269 929 L C -0.012 176.741 176.870 -0.196 0.000 1.005 929 L CA -0.469 54.349 54.840 -0.036 0.000 0.819 929 L CB 2.234 44.319 42.059 0.043 0.000 1.311 929 L HN 0.462 nan 8.230 nan 0.000 0.423 930 F N -0.544 119.332 119.950 -0.124 0.000 2.473 930 F HA 0.070 4.600 4.527 0.005 0.000 0.294 930 F C 0.623 176.101 175.800 -0.536 0.000 1.103 930 F CA 0.196 57.986 58.000 -0.351 0.000 1.442 930 F CB 0.244 38.919 39.000 -0.542 0.000 1.097 930 F HN 0.430 nan 8.300 nan 0.000 0.547 931 H N -1.042 118.161 119.070 0.222 0.000 2.589 931 H HA 0.562 5.121 4.556 0.005 0.000 0.351 931 H C 0.256 175.660 175.328 0.126 0.000 1.074 931 H CA -0.852 55.307 56.048 0.185 0.000 1.203 931 H CB 0.751 30.636 29.762 0.205 0.000 1.558 931 H HN -0.065 nan 8.280 nan 0.000 0.522 932 K N 0.000 120.522 120.400 0.203 0.000 2.780 932 K HA 0.000 4.323 4.320 0.005 0.000 0.191 932 K CA 0.000 56.364 56.287 0.128 0.000 0.838 932 K CB 0.000 32.558 32.500 0.097 0.000 1.064 932 K HN 0.000 nan 8.250 nan 0.000 0.543