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 3kba_1_B DATA FIRST_RESID 682 DATA SEQUENCE QLIPPLINLL MSIEPDVIYA GHDNTKPDTS 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 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 0.000 176.006 176.000 0.009 0.000 1.003 682 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 682 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 683 L N -0.298 120.932 121.223 0.011 0.000 2.156 683 L HA 0.388 4.720 4.340 -0.013 0.000 0.208 683 L C 1.407 178.285 176.870 0.013 0.000 1.095 683 L CA 1.637 56.484 54.840 0.011 0.000 0.770 683 L CB -0.903 41.163 42.059 0.013 0.000 0.914 683 L HN 0.759 nan 8.230 nan 0.000 0.439 684 I N 0.998 121.578 120.570 0.016 0.000 2.452 684 I HA 0.319 4.481 4.170 -0.013 0.000 0.287 684 I C -2.092 174.034 176.117 0.015 0.000 1.079 684 I CA -3.091 58.220 61.300 0.018 0.000 1.387 684 I CB 0.161 38.175 38.000 0.024 0.000 1.404 684 I HN 0.103 nan 8.210 nan 0.000 0.522 685 P HA 0.085 nan 4.420 nan 0.000 0.267 685 P C -1.892 175.413 177.300 0.009 0.000 1.200 685 P CA -0.777 62.327 63.100 0.006 0.000 0.772 685 P CB -0.023 31.679 31.700 0.002 0.000 0.855 686 P HA -0.150 nan 4.420 nan 0.000 0.215 686 P C 1.430 178.738 177.300 0.013 0.000 1.153 686 P CA 0.808 63.913 63.100 0.008 0.000 0.853 686 P CB -0.164 31.535 31.700 -0.001 0.000 0.788 687 L N -0.677 120.548 121.223 0.002 0.000 2.083 687 L HA -0.124 4.208 4.340 -0.013 0.000 0.209 687 L C 2.218 179.120 176.870 0.055 0.000 1.083 687 L CA 1.673 56.520 54.840 0.013 0.000 0.752 687 L CB -1.237 40.799 42.059 -0.039 0.000 0.899 687 L HN -0.133 nan 8.230 nan 0.000 0.433 688 I N -0.566 120.032 120.570 0.046 0.000 2.202 688 I HA -0.274 3.888 4.170 -0.013 0.000 0.242 688 I C 2.110 178.261 176.117 0.056 0.000 1.091 688 I CA 1.040 62.374 61.300 0.057 0.000 1.368 688 I CB -0.559 37.467 38.000 0.042 0.000 1.058 688 I HN 0.326 nan 8.210 nan 0.000 0.410 689 N N 1.107 119.834 118.700 0.045 0.000 2.094 689 N HA -0.216 4.516 4.740 -0.013 0.000 0.191 689 N C 1.901 177.444 175.510 0.056 0.000 1.023 689 N CA 1.326 54.404 53.050 0.046 0.000 0.857 689 N CB -0.499 38.008 38.487 0.035 0.000 1.013 689 N HN 0.335 nan 8.380 nan 0.000 0.426 690 L N 0.746 122.002 121.223 0.056 0.000 2.046 690 L HA -0.074 4.258 4.340 -0.013 0.000 0.208 690 L C 2.033 178.958 176.870 0.091 0.000 1.077 690 L CA 0.984 55.863 54.840 0.064 0.000 0.747 690 L CB -0.223 41.868 42.059 0.054 0.000 0.896 690 L HN 0.106 nan 8.230 nan 0.000 0.432 691 L N -0.715 120.573 121.223 0.108 0.000 2.127 691 L HA -0.259 4.073 4.340 -0.013 0.000 0.211 691 L C 2.622 179.575 176.870 0.138 0.000 1.089 691 L CA 1.522 56.450 54.840 0.145 0.000 0.757 691 L CB -0.465 41.678 42.059 0.140 0.000 0.899 691 L HN 0.407 nan 8.230 nan 0.000 0.434 692 M N -0.732 118.928 119.600 0.100 0.000 2.132 692 M HA -0.140 4.332 4.480 -0.013 0.000 0.263 692 M C 2.555 178.914 176.300 0.099 0.000 1.065 692 M CA 1.967 57.323 55.300 0.092 0.000 1.122 692 M CB -0.707 31.938 32.600 0.075 0.000 1.365 692 M HN 0.343 nan 8.290 nan 0.000 0.411 693 S N 1.512 117.268 115.700 0.093 0.000 2.447 693 S HA -0.070 4.392 4.470 -0.013 0.000 0.233 693 S C 1.632 176.297 174.600 0.109 0.000 1.006 693 S CA 0.871 59.124 58.200 0.088 0.000 0.957 693 S CB -0.933 62.310 63.200 0.071 0.000 0.773 693 S HN 0.721 nan 8.310 nan 0.000 0.507 694 I N -1.903 118.756 120.570 0.147 0.000 3.928 694 I HA 0.375 4.537 4.170 -0.013 0.000 0.335 694 I C -0.162 176.124 176.117 0.281 0.000 1.325 694 I CA -0.498 60.922 61.300 0.201 0.000 1.107 694 I CB -0.038 38.077 38.000 0.191 0.000 1.014 694 I HN -0.073 nan 8.210 nan 0.000 0.400 695 E N 3.618 123.930 120.200 0.186 0.000 2.413 695 E HA 0.193 4.535 4.350 -0.013 0.000 0.263 695 E C -1.951 174.702 176.600 0.088 0.000 1.015 695 E CA -1.350 55.109 56.400 0.097 0.000 0.916 695 E CB 0.161 29.909 29.700 0.079 0.000 0.947 695 E HN 0.206 nan 8.360 nan 0.000 0.440 696 P HA -0.066 nan 4.420 nan 0.000 0.266 696 P C -0.174 177.164 177.300 0.064 0.000 1.186 696 P CA 0.298 63.430 63.100 0.054 0.000 0.767 696 P CB 0.511 32.219 31.700 0.014 0.000 0.820 697 D N 0.092 120.534 120.400 0.070 0.000 2.372 697 D HA 0.019 4.651 4.640 -0.013 0.000 0.243 697 D C 0.139 176.464 176.300 0.042 0.000 1.297 697 D CA -0.218 53.820 54.000 0.064 0.000 0.958 697 D CB 0.454 41.298 40.800 0.073 0.000 1.114 697 D HN 0.038 nan 8.370 nan 0.000 0.496 698 V N 1.016 120.936 119.914 0.011 0.000 2.673 698 V HA 0.071 4.183 4.120 -0.013 0.000 0.303 698 V C -0.051 175.971 176.094 -0.120 0.000 1.046 698 V CA 0.322 62.572 62.300 -0.084 0.000 1.126 698 V CB -0.013 31.695 31.823 -0.191 0.000 0.934 698 V HN 0.253 nan 8.190 nan 0.000 0.487 699 I N 7.479 127.963 120.570 -0.143 0.000 2.418 699 I HA 0.395 4.557 4.170 -0.013 0.000 0.287 699 I C -1.056 174.980 176.117 -0.135 0.000 1.008 699 I CA -0.543 60.723 61.300 -0.057 0.000 1.104 699 I CB 1.550 39.578 38.000 0.045 0.000 1.264 699 I HN 0.547 nan 8.210 nan 0.000 0.438 700 Y N 3.482 123.818 120.300 0.060 0.000 2.335 700 Y HA 0.410 4.951 4.550 -0.014 0.000 0.323 700 Y C 1.197 177.126 175.900 0.049 0.000 1.224 700 Y CA -0.402 57.724 58.100 0.044 0.000 1.241 700 Y CB 1.367 39.845 38.460 0.031 0.000 1.235 700 Y HN 0.641 nan 8.280 nan 0.000 0.492 701 A N 1.496 124.433 122.820 0.195 0.000 2.123 701 A HA 0.294 4.606 4.320 -0.013 0.000 0.214 701 A C 1.854 179.516 177.584 0.130 0.000 1.152 701 A CA 0.755 52.871 52.037 0.131 0.000 0.728 701 A CB -1.053 17.998 19.000 0.085 0.000 0.814 701 A HN 1.442 nan 8.150 nan 0.000 0.464 702 G N -1.082 107.805 108.800 0.144 0.000 2.160 702 G HA2 -0.317 3.635 3.960 -0.013 0.000 0.251 702 G HA3 -0.317 3.635 3.960 -0.013 0.000 0.251 702 G C 0.098 175.040 174.900 0.070 0.000 1.008 702 G CA 0.640 45.788 45.100 0.080 0.000 0.724 702 G HN 1.021 nan 8.290 nan 0.000 0.514 703 H N 0.623 119.700 119.070 0.011 0.000 2.683 703 H HA 0.479 5.026 4.556 -0.014 0.000 0.339 703 H C 0.058 175.380 175.328 -0.011 0.000 1.081 703 H CA 0.068 56.111 56.048 -0.007 0.000 1.432 703 H CB 1.017 30.770 29.762 -0.014 0.000 1.462 703 H HN 0.088 nan 8.280 nan 0.000 0.557 704 D N 3.330 123.368 120.400 -0.602 0.000 2.402 704 D HA 0.001 4.633 4.640 -0.013 0.000 0.235 704 D C 0.048 176.143 176.300 -0.342 0.000 1.226 704 D CA -0.029 53.746 54.000 -0.375 0.000 0.918 704 D CB 0.034 40.654 40.800 -0.299 0.000 1.043 704 D HN 0.569 nan 8.370 nan 0.000 0.506 705 N N 1.698 120.358 118.700 -0.066 0.000 2.461 705 N HA -0.083 4.649 4.740 -0.013 0.000 0.188 705 N C 1.391 176.905 175.510 0.006 0.000 1.134 705 N CA 0.422 53.505 53.050 0.056 0.000 0.878 705 N CB 0.371 38.911 38.487 0.089 0.000 0.972 705 N HN 0.524 nan 8.380 nan 0.000 0.456 706 T N -2.454 112.079 114.554 -0.034 0.000 3.067 706 T HA 0.103 4.446 4.350 -0.013 0.000 0.261 706 T C 0.818 175.501 174.700 -0.028 0.000 1.110 706 T CA 0.527 62.610 62.100 -0.028 0.000 1.113 706 T CB 0.353 69.199 68.868 -0.036 0.000 0.917 706 T HN -0.046 nan 8.240 nan 0.000 0.499 707 K N 1.991 122.367 120.400 -0.040 0.000 2.123 707 K HA 0.541 4.853 4.320 -0.013 0.000 0.259 707 K C -2.795 173.807 176.600 0.005 0.000 0.960 707 K CA -2.421 53.849 56.287 -0.028 0.000 0.872 707 K CB 1.163 33.633 32.500 -0.051 0.000 1.079 707 K HN 0.064 nan 8.250 nan 0.000 0.440 708 P HA 0.034 nan 4.420 nan 0.000 0.271 708 P C -1.025 176.298 177.300 0.039 0.000 1.218 708 P CA -0.261 62.849 63.100 0.017 0.000 0.780 708 P CB 0.407 32.108 31.700 0.003 0.000 0.901 709 D N 0.512 120.938 120.400 0.043 0.000 2.443 709 D HA 0.210 4.842 4.640 -0.013 0.000 0.239 709 D C 0.523 176.845 176.300 0.037 0.000 1.136 709 D CA 0.705 54.738 54.000 0.054 0.000 0.879 709 D CB 0.218 41.018 40.800 0.001 0.000 1.195 709 D HN 0.390 nan 8.370 nan 0.000 0.443 710 T N -2.258 112.332 114.554 0.061 0.000 2.901 710 T HA 0.372 4.714 4.350 -0.013 0.000 0.293 710 T C 1.115 175.866 174.700 0.085 0.000 1.084 710 T CA -0.765 61.367 62.100 0.054 0.000 1.008 710 T CB 1.471 70.367 68.868 0.047 0.000 1.170 710 T HN 0.032 nan 8.240 nan 0.000 0.509 711 S N 0.948 116.707 115.700 0.098 0.000 2.359 711 S HA -0.149 4.313 4.470 -0.013 0.000 0.224 711 S C 2.234 176.915 174.600 0.136 0.000 1.035 711 S CA 1.734 60.034 58.200 0.167 0.000 1.018 711 S CB -0.740 62.559 63.200 0.164 0.000 0.876 711 S HN 0.849 nan 8.310 nan 0.000 0.448 712 S N 1.776 117.527 115.700 0.085 0.000 2.348 712 S HA -0.160 4.302 4.470 -0.013 0.000 0.221 712 S C 2.204 176.833 174.600 0.048 0.000 1.033 712 S CA 2.006 60.237 58.200 0.052 0.000 1.010 712 S CB -0.614 62.608 63.200 0.037 0.000 0.891 712 S HN 0.683 nan 8.310 nan 0.000 0.442 713 S N 1.491 117.235 115.700 0.074 0.000 2.368 713 S HA 0.015 4.477 4.470 -0.013 0.000 0.224 713 S C 2.020 176.713 174.600 0.154 0.000 1.029 713 S CA 1.208 59.474 58.200 0.110 0.000 0.988 713 S CB -0.947 62.333 63.200 0.133 0.000 0.838 713 S HN 0.531 nan 8.310 nan 0.000 0.462 714 L N 0.740 122.037 121.223 0.122 0.000 1.994 714 L HA -0.028 4.304 4.340 -0.013 0.000 0.208 714 L C 2.735 179.588 176.870 -0.027 0.000 1.071 714 L CA 1.445 56.302 54.840 0.029 0.000 0.745 714 L CB -0.555 41.581 42.059 0.128 0.000 0.892 714 L HN 0.328 nan 8.230 nan 0.000 0.431 715 L N -1.159 120.061 121.223 -0.006 0.000 2.141 715 L HA -0.185 4.147 4.340 -0.013 0.000 0.209 715 L C 2.553 179.323 176.870 -0.167 0.000 1.094 715 L CA 1.228 55.992 54.840 -0.128 0.000 0.763 715 L CB -0.759 41.234 42.059 -0.109 0.000 0.908 715 L HN 0.279 nan 8.230 nan 0.000 0.437 716 T N -1.112 113.379 114.554 -0.105 0.000 2.746 716 T HA -0.151 4.191 4.350 -0.013 0.000 0.267 716 T C 2.180 176.838 174.700 -0.070 0.000 1.039 716 T CA 1.634 63.666 62.100 -0.113 0.000 1.142 716 T CB -0.037 68.800 68.868 -0.052 0.000 0.866 716 T HN 0.237 nan 8.240 nan 0.000 0.444 717 S N 1.112 116.809 115.700 -0.005 0.000 2.383 717 S HA 0.070 4.533 4.470 -0.013 0.000 0.227 717 S C 1.983 176.552 174.600 -0.052 0.000 1.026 717 S CA 0.752 58.970 58.200 0.030 0.000 0.981 717 S CB -0.366 62.937 63.200 0.171 0.000 0.818 717 S HN 0.353 nan 8.310 nan 0.000 0.472 718 L N 1.576 122.718 121.223 -0.134 0.000 2.141 718 L HA -0.085 4.247 4.340 -0.013 0.000 0.209 718 L C 2.005 178.830 176.870 -0.074 0.000 1.094 718 L CA 0.737 55.477 54.840 -0.165 0.000 0.763 718 L CB -0.515 41.375 42.059 -0.281 0.000 0.908 718 L HN 0.235 nan 8.230 nan 0.000 0.437 719 N N -0.627 118.004 118.700 -0.115 0.000 2.270 719 N HA -0.178 4.554 4.740 -0.013 0.000 0.181 719 N C 1.834 177.333 175.510 -0.018 0.000 1.016 719 N CA 0.721 53.713 53.050 -0.097 0.000 0.870 719 N CB -0.156 38.139 38.487 -0.319 0.000 0.979 719 N HN 0.338 nan 8.380 nan 0.000 0.431 720 Q N 0.793 120.582 119.800 -0.018 0.000 2.083 720 Q HA -0.059 4.273 4.340 -0.013 0.000 0.198 720 Q C 1.998 178.031 176.000 0.055 0.000 0.969 720 Q CA 0.766 56.582 55.803 0.021 0.000 0.838 720 Q CB -0.306 28.445 28.738 0.022 0.000 0.900 720 Q HN 0.268 nan 8.270 nan 0.000 0.436 721 L N 0.679 121.936 121.223 0.057 0.000 2.012 721 L HA -0.052 4.280 4.340 -0.013 0.000 0.210 721 L C 2.232 179.174 176.870 0.120 0.000 1.073 721 L CA 2.526 57.419 54.840 0.089 0.000 0.748 721 L CB -1.129 40.979 42.059 0.082 0.000 0.891 721 L HN 0.267 nan 8.230 nan 0.000 0.431 722 G N -1.299 107.581 108.800 0.133 0.000 2.442 722 G HA2 -0.355 3.597 3.960 -0.013 0.000 0.219 722 G HA3 -0.355 3.597 3.960 -0.013 0.000 0.219 722 G C 1.478 176.487 174.900 0.183 0.000 1.141 722 G CA 0.937 46.167 45.100 0.217 0.000 0.763 722 G HN 0.486 nan 8.290 nan 0.000 0.554 723 E N 0.646 120.915 120.200 0.114 0.000 2.077 723 E HA -0.087 4.255 4.350 -0.013 0.000 0.193 723 E C 2.628 179.281 176.600 0.087 0.000 0.989 723 E CA 1.088 57.535 56.400 0.078 0.000 0.800 723 E CB -0.187 29.548 29.700 0.058 0.000 0.746 723 E HN 0.451 nan 8.360 nan 0.000 0.452 724 R N -0.290 120.268 120.500 0.096 0.000 2.092 724 R HA -0.053 4.279 4.340 -0.013 0.000 0.231 724 R C 2.556 178.922 176.300 0.111 0.000 1.119 724 R CA 1.319 57.478 56.100 0.099 0.000 0.970 724 R CB -0.190 30.171 30.300 0.102 0.000 0.864 724 R HN 0.239 nan 8.270 nan 0.000 0.440 725 Q N 0.652 120.531 119.800 0.131 0.000 2.020 725 Q HA -0.175 4.157 4.340 -0.013 0.000 0.202 725 Q C 2.237 178.330 176.000 0.154 0.000 0.982 725 Q CA 1.182 57.071 55.803 0.142 0.000 0.838 725 Q CB -0.422 28.422 28.738 0.176 0.000 0.899 725 Q HN 0.202 nan 8.270 nan 0.000 0.423 726 L N 0.680 122.009 121.223 0.177 0.000 2.013 726 L HA -0.200 4.132 4.340 -0.013 0.000 0.212 726 L C 2.251 179.194 176.870 0.122 0.000 1.073 726 L CA 1.417 56.352 54.840 0.160 0.000 0.753 726 L CB -0.861 41.245 42.059 0.079 0.000 0.890 726 L HN 0.156 nan 8.230 nan 0.000 0.432 727 L N -0.826 120.458 121.223 0.101 0.000 2.083 727 L HA -0.202 4.130 4.340 -0.013 0.000 0.209 727 L C 2.792 179.730 176.870 0.112 0.000 1.083 727 L CA 2.002 56.898 54.840 0.093 0.000 0.752 727 L CB -0.777 41.331 42.059 0.080 0.000 0.899 727 L HN 0.602 nan 8.230 nan 0.000 0.433 728 S N -2.445 113.326 115.700 0.118 0.000 2.406 728 S HA -0.101 4.361 4.470 -0.013 0.000 0.228 728 S C 1.958 176.664 174.600 0.178 0.000 1.020 728 S CA 1.011 59.288 58.200 0.128 0.000 0.965 728 S CB -0.820 62.439 63.200 0.098 0.000 0.798 728 S HN 0.170 nan 8.310 nan 0.000 0.488 729 V N 1.727 121.747 119.914 0.176 0.000 2.343 729 V HA -0.114 3.998 4.120 -0.013 0.000 0.247 729 V C 2.660 178.930 176.094 0.292 0.000 1.051 729 V CA 1.546 64.010 62.300 0.274 0.000 1.036 729 V CB -0.717 31.240 31.823 0.224 0.000 0.654 729 V HN 0.453 nan 8.190 nan 0.000 0.451 730 V N 0.005 120.032 119.914 0.188 0.000 2.261 730 V HA -0.281 3.831 4.120 -0.013 0.000 0.246 730 V C 2.471 178.644 176.094 0.131 0.000 1.047 730 V CA 2.371 64.756 62.300 0.142 0.000 1.015 730 V CB -0.650 31.240 31.823 0.112 0.000 0.642 730 V HN 0.521 nan 8.190 nan 0.000 0.446 731 K N -0.366 120.120 120.400 0.143 0.000 2.032 731 K HA -0.273 4.039 4.320 -0.013 0.000 0.209 731 K C 1.868 178.561 176.600 0.155 0.000 1.048 731 K CA 2.232 58.598 56.287 0.132 0.000 0.927 731 K CB -0.706 31.873 32.500 0.132 0.000 0.712 731 K HN 0.553 nan 8.250 nan 0.000 0.441 732 W N 1.270 122.570 121.300 -0.000 0.000 2.338 732 W HA -0.240 4.408 4.660 -0.020 0.000 0.304 732 W C 2.148 178.626 176.519 -0.070 0.000 1.212 732 W CA 2.771 60.099 57.345 -0.028 0.000 1.264 732 W CB -0.891 28.546 29.460 -0.039 0.000 1.142 732 W HN 0.247 nan 8.180 nan 0.000 0.512 733 S N 0.136 115.684 115.700 -0.253 0.000 2.419 733 S HA -0.204 4.258 4.470 -0.013 0.000 0.233 733 S C 1.722 176.188 174.600 -0.223 0.000 1.016 733 S CA 1.488 59.325 58.200 -0.606 0.000 0.974 733 S CB -0.594 62.281 63.200 -0.541 0.000 0.786 733 S HN 0.446 nan 8.310 nan 0.000 0.492 734 K N 1.042 121.409 120.400 -0.055 0.000 2.211 734 K HA 0.109 4.421 4.320 -0.013 0.000 0.203 734 K C 1.892 178.476 176.600 -0.026 0.000 1.050 734 K CA 1.326 57.623 56.287 0.016 0.000 0.945 734 K CB -0.156 32.367 32.500 0.039 0.000 0.732 734 K HN 0.377 nan 8.250 nan 0.000 0.451 735 S N 0.658 116.304 115.700 -0.089 0.000 2.524 735 S HA 0.051 4.513 4.470 -0.013 0.000 0.216 735 S C 0.208 174.724 174.600 -0.140 0.000 0.987 735 S CA -0.322 57.833 58.200 -0.076 0.000 0.909 735 S CB 0.117 63.301 63.200 -0.028 0.000 0.781 735 S HN 0.114 nan 8.310 nan 0.000 0.521 736 L N 4.314 125.359 121.223 -0.297 0.000 2.456 736 L HA 0.331 4.663 4.340 -0.013 0.000 0.277 736 L C -2.797 174.024 176.870 -0.081 0.000 1.124 736 L CA -2.269 52.358 54.840 -0.356 0.000 0.880 736 L CB -0.238 41.335 42.059 -0.810 0.000 1.192 736 L HN -0.157 nan 8.230 nan 0.000 0.463 737 P HA 0.185 nan 4.420 nan 0.000 0.260 737 P C 0.711 178.102 177.300 0.151 0.000 1.185 737 P CA 1.091 64.241 63.100 0.084 0.000 0.763 737 P CB 0.559 32.308 31.700 0.083 0.000 0.776 738 G N 2.796 111.657 108.800 0.102 0.000 2.308 738 G HA2 -0.371 3.581 3.960 -0.013 0.000 0.221 738 G HA3 -0.371 3.581 3.960 -0.013 0.000 0.221 738 G C 0.900 175.872 174.900 0.120 0.000 1.032 738 G CA 0.141 45.307 45.100 0.110 0.000 0.623 738 G HN 0.470 nan 8.290 nan 0.000 0.506 739 F N 3.130 123.064 119.950 -0.026 0.000 2.113 739 F HA 0.030 4.542 4.527 -0.026 0.000 0.297 739 F C 2.895 178.675 175.800 -0.032 0.000 1.103 739 F CA 2.291 60.264 58.000 -0.046 0.000 1.248 739 F CB -0.216 38.700 39.000 -0.139 0.000 0.999 739 F HN 0.362 nan 8.300 nan 0.000 0.475 740 R N 0.099 120.629 120.500 0.049 0.000 2.193 740 R HA -0.144 4.188 4.340 -0.013 0.000 0.229 740 R C 1.154 177.402 176.300 -0.087 0.000 1.110 740 R CA 2.012 58.093 56.100 -0.032 0.000 0.988 740 R CB -1.269 29.041 30.300 0.016 0.000 0.871 740 R HN 0.377 nan 8.270 nan 0.000 0.458 741 N N 0.395 119.054 118.700 -0.069 0.000 2.398 741 N HA 0.136 4.868 4.740 -0.013 0.000 0.188 741 N C -0.272 175.194 175.510 -0.073 0.000 1.122 741 N CA -0.225 52.791 53.050 -0.057 0.000 0.866 741 N CB 0.212 38.686 38.487 -0.022 0.000 0.970 741 N HN 0.090 nan 8.380 nan 0.000 0.462 742 L N 0.806 121.944 121.223 -0.141 0.000 2.436 742 L HA 0.108 4.440 4.340 -0.013 0.000 0.265 742 L C 1.065 177.861 176.870 -0.124 0.000 1.168 742 L CA -0.581 54.178 54.840 -0.135 0.000 0.815 742 L CB 0.361 42.269 42.059 -0.252 0.000 1.109 742 L HN 0.335 nan 8.230 nan 0.000 0.462 743 H N 2.998 121.986 119.070 -0.137 0.000 3.038 743 H HA -0.040 4.502 4.556 -0.023 0.000 0.338 743 H C 1.171 176.411 175.328 -0.148 0.000 1.041 743 H CA 0.528 56.505 56.048 -0.117 0.000 1.394 743 H CB 0.991 30.697 29.762 -0.094 0.000 1.357 743 H HN 0.659 nan 8.280 nan 0.000 0.600 744 I N 1.183 121.549 120.570 -0.340 0.000 2.248 744 I HA -0.270 3.893 4.170 -0.013 0.000 0.248 744 I C 1.254 177.357 176.117 -0.025 0.000 1.107 744 I CA 1.487 62.682 61.300 -0.175 0.000 1.373 744 I CB -0.189 37.694 38.000 -0.195 0.000 1.055 744 I HN 0.361 nan 8.210 nan 0.000 0.418 745 D N 1.750 122.257 120.400 0.178 0.000 2.144 745 D HA -0.159 4.473 4.640 -0.013 0.000 0.200 745 D C 1.851 178.140 176.300 -0.018 0.000 0.978 745 D CA 1.430 55.490 54.000 0.099 0.000 0.833 745 D CB -0.353 40.518 40.800 0.117 0.000 0.961 745 D HN 0.479 nan 8.370 nan 0.000 0.470 746 D N 0.652 121.037 120.400 -0.025 0.000 2.144 746 D HA -0.113 4.519 4.640 -0.013 0.000 0.200 746 D C 2.112 178.317 176.300 -0.159 0.000 0.978 746 D CA 0.701 54.624 54.000 -0.129 0.000 0.833 746 D CB -0.248 40.476 40.800 -0.127 0.000 0.961 746 D HN 0.349 nan 8.370 nan 0.000 0.470 747 Q N 0.124 119.796 119.800 -0.213 0.000 2.050 747 Q HA -0.079 4.253 4.340 -0.013 0.000 0.202 747 Q C 2.493 178.553 176.000 0.099 0.000 0.980 747 Q CA 0.803 56.476 55.803 -0.218 0.000 0.840 747 Q CB -0.012 28.545 28.738 -0.301 0.000 0.898 747 Q HN 0.335 nan 8.270 nan 0.000 0.424 748 I N 0.338 120.918 120.570 0.017 0.000 2.179 748 I HA -0.272 3.890 4.170 -0.013 0.000 0.242 748 I C 2.248 178.342 176.117 -0.038 0.000 1.088 748 I CA 1.244 62.556 61.300 0.020 0.000 1.357 748 I CB -0.455 37.540 38.000 -0.007 0.000 1.051 748 I HN 0.225 nan 8.210 nan 0.000 0.409 749 T N 1.477 115.943 114.554 -0.146 0.000 2.665 749 T HA -0.183 4.159 4.350 -0.013 0.000 0.268 749 T C 1.936 176.361 174.700 -0.459 0.000 1.035 749 T CA 1.438 63.305 62.100 -0.387 0.000 1.151 749 T CB -0.390 68.179 68.868 -0.499 0.000 0.862 749 T HN 0.238 nan 8.240 nan 0.000 0.438 750 L N 0.015 121.131 121.223 -0.179 0.000 2.093 750 L HA -0.003 4.329 4.340 -0.013 0.000 0.208 750 L C 2.451 179.423 176.870 0.171 0.000 1.085 750 L CA 1.080 55.941 54.840 0.036 0.000 0.755 750 L CB -0.526 41.685 42.059 0.255 0.000 0.904 750 L HN 0.268 nan 8.230 nan 0.000 0.435 751 I N -0.650 120.038 120.570 0.195 0.000 2.226 751 I HA -0.299 3.863 4.170 -0.013 0.000 0.245 751 I C 2.566 178.821 176.117 0.229 0.000 1.100 751 I CA 1.304 62.730 61.300 0.210 0.000 1.374 751 I CB -0.232 37.881 38.000 0.190 0.000 1.057 751 I HN 0.335 nan 8.210 nan 0.000 0.413 752 Q N -0.467 119.425 119.800 0.153 0.000 2.119 752 Q HA -0.184 4.148 4.340 -0.013 0.000 0.201 752 Q C 2.170 178.408 176.000 0.397 0.000 0.972 752 Q CA 1.324 57.243 55.803 0.194 0.000 0.847 752 Q CB -0.064 28.722 28.738 0.079 0.000 0.903 752 Q HN 0.464 nan 8.270 nan 0.000 0.433 753 Y N 0.286 120.690 120.300 0.174 0.000 2.200 753 Y HA -0.122 4.426 4.550 -0.004 0.000 0.290 753 Y C 2.622 178.661 175.900 0.232 0.000 1.137 753 Y CA 1.263 59.466 58.100 0.173 0.000 1.163 753 Y CB -0.616 37.919 38.460 0.125 0.000 0.988 753 Y HN 0.158 nan 8.280 nan 0.000 0.518 754 S N -1.541 114.397 115.700 0.397 0.000 2.535 754 S HA -0.071 4.391 4.470 -0.013 0.000 0.214 754 S C 1.666 176.416 174.600 0.250 0.000 0.980 754 S CA 0.032 58.395 58.200 0.273 0.000 0.907 754 S CB -0.965 62.365 63.200 0.218 0.000 0.790 754 S HN 0.551 nan 8.310 nan 0.000 0.510 755 W N 2.701 124.103 121.300 0.170 0.000 2.302 755 W HA -0.279 4.390 4.660 0.014 0.000 0.320 755 W C 1.857 178.464 176.519 0.146 0.000 1.241 755 W CA 2.013 59.444 57.345 0.143 0.000 1.264 755 W CB -0.708 28.832 29.460 0.133 0.000 1.154 755 W HN 0.364 nan 8.180 nan 0.000 0.483 756 M N 1.898 121.066 119.600 -0.719 0.000 2.132 756 M HA -0.124 4.348 4.480 -0.013 0.000 0.263 756 M C 2.529 178.619 176.300 -0.350 0.000 1.065 756 M CA 2.815 57.582 55.300 -0.888 0.000 1.122 756 M CB -0.946 31.155 32.600 -0.831 0.000 1.365 756 M HN 0.236 nan 8.290 nan 0.000 0.411 757 S N -0.166 115.421 115.700 -0.188 0.000 2.368 757 S HA -0.121 4.341 4.470 -0.013 0.000 0.224 757 S C 1.991 176.579 174.600 -0.021 0.000 1.029 757 S CA 1.382 59.518 58.200 -0.106 0.000 0.988 757 S CB -1.206 61.931 63.200 -0.104 0.000 0.838 757 S HN 0.602 nan 8.310 nan 0.000 0.462 758 L N 0.346 121.565 121.223 -0.006 0.000 2.046 758 L HA -0.065 4.267 4.340 -0.013 0.000 0.208 758 L C 2.976 179.902 176.870 0.094 0.000 1.077 758 L CA 1.565 56.429 54.840 0.039 0.000 0.747 758 L CB -0.564 41.509 42.059 0.024 0.000 0.896 758 L HN 0.354 nan 8.230 nan 0.000 0.432 759 M N -1.115 118.513 119.600 0.046 0.000 2.067 759 M HA -0.227 4.245 4.480 -0.013 0.000 0.260 759 M C 2.387 178.753 176.300 0.109 0.000 1.069 759 M CA 1.649 56.997 55.300 0.080 0.000 1.117 759 M CB -0.397 32.224 32.600 0.036 0.000 1.334 759 M HN 0.135 nan 8.290 nan 0.000 0.407 760 V N -0.319 119.637 119.914 0.070 0.000 2.515 760 V HA -0.240 3.872 4.120 -0.013 0.000 0.250 760 V C 2.013 178.205 176.094 0.163 0.000 1.058 760 V CA 1.599 63.947 62.300 0.079 0.000 1.064 760 V CB -0.439 31.394 31.823 0.016 0.000 0.675 760 V HN 0.370 nan 8.190 nan 0.000 0.461 761 F N 1.636 121.629 119.950 0.073 0.000 2.146 761 F HA 0.087 4.606 4.527 -0.013 0.000 0.298 761 F C 2.207 178.236 175.800 0.383 0.000 1.096 761 F CA 1.702 59.830 58.000 0.213 0.000 1.275 761 F CB -0.896 38.201 39.000 0.161 0.000 1.008 761 F HN 0.214 nan 8.300 nan 0.000 0.480 762 G N 0.129 109.157 108.800 0.379 0.000 2.422 762 G HA2 -0.267 3.685 3.960 -0.013 0.000 0.218 762 G HA3 -0.267 3.685 3.960 -0.013 0.000 0.218 762 G C 1.625 176.659 174.900 0.223 0.000 1.146 762 G CA 0.914 46.211 45.100 0.327 0.000 0.769 762 G HN 0.407 nan 8.290 nan 0.000 0.547 763 L N 1.644 122.955 121.223 0.146 0.000 2.042 763 L HA 0.115 4.447 4.340 -0.013 0.000 0.210 763 L C 2.720 179.604 176.870 0.023 0.000 1.076 763 L CA 2.449 57.313 54.840 0.039 0.000 0.749 763 L CB -0.985 41.033 42.059 -0.067 0.000 0.893 763 L HN 0.145 nan 8.230 nan 0.000 0.432 764 G N -1.119 107.707 108.800 0.043 0.000 2.418 764 G HA2 -0.319 3.633 3.960 -0.013 0.000 0.217 764 G HA3 -0.319 3.633 3.960 -0.013 0.000 0.217 764 G C 1.507 176.552 174.900 0.241 0.000 1.158 764 G CA 0.677 45.779 45.100 0.004 0.000 0.771 764 G HN 0.637 nan 8.290 nan 0.000 0.545 765 W N 1.441 122.782 121.300 0.069 0.000 2.379 765 W HA -0.030 4.622 4.660 -0.013 0.000 0.307 765 W C 2.659 179.044 176.519 -0.224 0.000 1.200 765 W CA 1.056 58.264 57.345 -0.229 0.000 1.297 765 W CB -0.022 28.853 29.460 -0.976 0.000 1.140 765 W HN 0.169 nan 8.180 nan 0.000 0.507 766 R N 0.127 120.570 120.500 -0.097 0.000 2.081 766 R HA -0.131 4.201 4.340 -0.013 0.000 0.235 766 R C 2.462 178.618 176.300 -0.240 0.000 1.131 766 R CA 1.902 57.894 56.100 -0.179 0.000 0.960 766 R CB -0.699 29.669 30.300 0.113 0.000 0.856 766 R HN 0.040 nan 8.270 nan 0.000 0.436 767 S N 0.339 116.003 115.700 -0.060 0.000 2.356 767 S HA -0.192 4.270 4.470 -0.013 0.000 0.223 767 S C 1.623 176.191 174.600 -0.054 0.000 1.032 767 S CA 1.266 59.467 58.200 0.001 0.000 1.005 767 S CB -0.460 62.772 63.200 0.053 0.000 0.867 767 S HN 0.365 nan 8.310 nan 0.000 0.449 768 Y N 2.565 122.719 120.300 -0.244 0.000 2.128 768 Y HA -0.127 4.415 4.550 -0.014 0.000 0.284 768 Y C 2.010 177.604 175.900 -0.509 0.000 1.154 768 Y CA 1.437 59.344 58.100 -0.321 0.000 1.149 768 Y CB -0.250 38.028 38.460 -0.303 0.000 0.976 768 Y HN 0.025 nan 8.280 nan 0.000 0.505 769 K N -1.187 118.672 120.400 -0.901 0.000 2.186 769 K HA -0.058 4.254 4.320 -0.013 0.000 0.202 769 K C 1.861 177.947 176.600 -0.856 0.000 1.052 769 K CA 1.201 56.820 56.287 -1.112 0.000 0.965 769 K CB -0.292 31.381 32.500 -1.377 0.000 0.746 769 K HN 0.515 nan 8.250 nan 0.000 0.457 770 H N -0.652 118.096 119.070 -0.537 0.000 2.506 770 H HA 0.074 4.622 4.556 -0.014 0.000 0.289 770 H C 1.301 176.477 175.328 -0.253 0.000 1.009 770 H CA 0.992 56.758 56.048 -0.470 0.000 1.303 770 H CB 0.664 29.895 29.762 -0.885 0.000 1.453 770 H HN -0.036 nan 8.280 nan 0.000 0.526 771 V N -2.071 117.801 119.914 -0.070 0.000 2.909 771 V HA 0.367 4.479 4.120 -0.013 0.000 0.362 771 V C 0.459 176.558 176.094 0.008 0.000 1.356 771 V CA -0.268 62.043 62.300 0.018 0.000 1.195 771 V CB 0.403 32.296 31.823 0.117 0.000 1.256 771 V HN 0.195 nan 8.190 nan 0.000 0.567 772 S N 0.938 116.597 115.700 -0.068 0.000 3.445 772 S HA -0.209 4.253 4.470 -0.013 0.000 0.319 772 S C 1.677 176.317 174.600 0.068 0.000 1.209 772 S CA 1.669 59.847 58.200 -0.035 0.000 0.934 772 S CB -1.625 61.565 63.200 -0.016 0.000 0.999 772 S HN 2.518 nan 8.310 nan 0.000 0.582 773 G N -0.145 108.714 108.800 0.097 0.000 2.155 773 G HA2 -0.327 3.625 3.960 -0.013 0.000 0.257 773 G HA3 -0.327 3.625 3.960 -0.013 0.000 0.257 773 G C 0.294 175.367 174.900 0.288 0.000 0.983 773 G CA 0.613 45.811 45.100 0.164 0.000 0.676 773 G HN 0.578 nan 8.290 nan 0.000 0.528 774 Q N -1.020 118.951 119.800 0.285 0.000 2.194 774 Q HA 0.472 4.804 4.340 -0.013 0.000 0.214 774 Q C 1.122 177.330 176.000 0.346 0.000 0.838 774 Q CA 0.604 56.662 55.803 0.426 0.000 0.972 774 Q CB 0.407 29.289 28.738 0.239 0.000 1.131 774 Q HN 0.756 nan 8.270 nan 0.000 0.498 775 M N -0.047 119.659 119.600 0.177 0.000 2.631 775 M HA 0.435 4.907 4.480 -0.013 0.000 0.288 775 M C -0.881 175.343 176.300 -0.126 0.000 1.260 775 M CA -0.777 54.478 55.300 -0.074 0.000 0.842 775 M CB 2.229 34.821 32.600 -0.013 0.000 1.743 775 M HN -0.168 nan 8.290 nan 0.000 0.461 776 L N 1.804 122.854 121.223 -0.288 0.000 2.268 776 L HA 0.245 4.577 4.340 -0.013 0.000 0.289 776 L C -1.096 175.619 176.870 -0.259 0.000 1.064 776 L CA -0.250 54.379 54.840 -0.352 0.000 0.824 776 L CB 0.010 41.763 42.059 -0.510 0.000 1.202 776 L HN 0.556 nan 8.230 nan 0.000 0.433 777 Y N 3.898 124.032 120.300 -0.277 0.000 2.724 777 Y HA 0.172 4.713 4.550 -0.014 0.000 0.332 777 Y C 0.764 176.577 175.900 -0.144 0.000 1.276 777 Y CA -0.313 57.708 58.100 -0.132 0.000 1.597 777 Y CB -0.108 38.327 38.460 -0.042 0.000 1.584 777 Y HN 0.480 nan 8.280 nan 0.000 0.478 778 F N 2.131 122.067 119.950 -0.023 0.000 2.134 778 F HA 0.014 4.532 4.527 -0.015 0.000 0.299 778 F C 1.496 177.279 175.800 -0.028 0.000 1.097 778 F CA 1.264 59.264 58.000 -0.000 0.000 1.264 778 F CB -0.125 38.855 39.000 -0.033 0.000 1.001 778 F HN 0.415 nan 8.300 nan 0.000 0.479 779 A N -1.868 120.930 122.820 -0.036 0.000 2.599 779 A HA 0.481 4.793 4.320 -0.013 0.000 0.290 779 A C -2.127 175.141 177.584 -0.526 0.000 1.101 779 A CA -1.024 50.921 52.037 -0.153 0.000 0.674 779 A CB 0.171 19.158 19.000 -0.021 0.000 1.277 779 A HN -0.180 nan 8.150 nan 0.000 0.419 780 P HA -0.131 nan 4.420 nan 0.000 0.216 780 P C 0.410 177.630 177.300 -0.135 0.000 1.150 780 P CA 1.993 64.919 63.100 -0.289 0.000 0.843 780 P CB 0.039 31.683 31.700 -0.093 0.000 0.787 781 D N -1.926 118.487 120.400 0.022 0.000 2.340 781 D HA 0.085 4.717 4.640 -0.013 0.000 0.217 781 D C 0.123 176.438 176.300 0.024 0.000 1.081 781 D CA -0.056 53.987 54.000 0.072 0.000 0.842 781 D CB -0.325 40.579 40.800 0.174 0.000 0.934 781 D HN 0.095 nan 8.370 nan 0.000 0.511 782 L N 1.027 122.211 121.223 -0.065 0.000 2.489 782 L HA 0.415 4.747 4.340 -0.013 0.000 0.257 782 L C -1.668 175.172 176.870 -0.049 0.000 1.215 782 L CA -0.534 54.270 54.840 -0.061 0.000 0.915 782 L CB 0.804 42.829 42.059 -0.056 0.000 1.146 782 L HN -0.062 nan 8.230 nan 0.000 0.494 783 I N 3.764 124.278 120.570 -0.093 0.000 2.378 783 I HA 0.369 4.531 4.170 -0.013 0.000 0.291 783 I C -0.941 175.163 176.117 -0.022 0.000 0.992 783 I CA -0.799 60.446 61.300 -0.091 0.000 1.154 783 I CB 1.810 39.715 38.000 -0.158 0.000 1.315 783 I HN 0.240 nan 8.210 nan 0.000 0.448 784 L N 6.940 128.171 121.223 0.014 0.000 2.301 784 L HA 0.303 4.635 4.340 -0.013 0.000 0.278 784 L C 0.153 176.936 176.870 -0.145 0.000 1.022 784 L CA -0.418 54.402 54.840 -0.033 0.000 0.854 784 L CB 0.526 42.623 42.059 0.064 0.000 1.226 784 L HN 0.617 nan 8.230 nan 0.000 0.429 785 N N 1.001 119.625 118.700 -0.128 0.000 2.326 785 N HA -0.037 4.695 4.740 -0.013 0.000 0.239 785 N C 0.823 176.196 175.510 -0.228 0.000 1.301 785 N CA -0.223 52.730 53.050 -0.162 0.000 0.909 785 N CB 0.464 38.905 38.487 -0.075 0.000 1.156 785 N HN 0.581 nan 8.380 nan 0.000 0.462 786 E N -1.138 118.918 120.200 -0.241 0.000 2.160 786 E HA -0.316 4.026 4.350 -0.013 0.000 0.195 786 E C 1.363 177.879 176.600 -0.139 0.000 0.991 786 E CA 0.974 57.247 56.400 -0.211 0.000 0.810 786 E CB 0.066 29.753 29.700 -0.021 0.000 0.742 786 E HN 0.651 nan 8.360 nan 0.000 0.466 787 Q N 0.856 120.584 119.800 -0.120 0.000 2.079 787 Q HA -0.132 4.200 4.340 -0.013 0.000 0.200 787 Q C 2.006 177.909 176.000 -0.162 0.000 0.974 787 Q CA 1.639 57.361 55.803 -0.135 0.000 0.840 787 Q CB -0.138 28.546 28.738 -0.090 0.000 0.898 787 Q HN 0.149 nan 8.270 nan 0.000 0.430 788 R N -0.946 119.470 120.500 -0.141 0.000 2.115 788 R HA -0.042 4.290 4.340 -0.013 0.000 0.230 788 R C 2.143 178.332 176.300 -0.186 0.000 1.111 788 R CA 1.393 57.407 56.100 -0.143 0.000 0.976 788 R CB -0.076 30.159 30.300 -0.109 0.000 0.870 788 R HN 0.355 nan 8.270 nan 0.000 0.445 789 M N 0.268 119.763 119.600 -0.175 0.000 2.086 789 M HA -0.170 4.302 4.480 -0.013 0.000 0.261 789 M C 2.139 178.329 176.300 -0.184 0.000 1.067 789 M CA 1.622 56.845 55.300 -0.127 0.000 1.116 789 M CB -0.193 32.412 32.600 0.008 0.000 1.348 789 M HN -0.026 nan 8.290 nan 0.000 0.407 790 K N 0.635 120.778 120.400 -0.428 0.000 2.063 790 K HA -0.182 4.130 4.320 -0.013 0.000 0.208 790 K C 1.617 177.963 176.600 -0.424 0.000 1.048 790 K CA 1.577 57.381 56.287 -0.805 0.000 0.928 790 K CB -0.344 31.745 32.500 -0.685 0.000 0.713 790 K HN 0.520 nan 8.250 nan 0.000 0.442 791 E N 1.057 121.083 120.200 -0.290 0.000 2.482 791 E HA -0.044 4.298 4.350 -0.013 0.000 0.196 791 E C 0.710 177.186 176.600 -0.205 0.000 1.047 791 E CA -0.083 56.195 56.400 -0.204 0.000 0.869 791 E CB 0.245 29.853 29.700 -0.152 0.000 0.836 791 E HN 0.222 nan 8.360 nan 0.000 0.520 792 S N 0.165 115.684 115.700 -0.303 0.000 2.624 792 S HA 0.086 4.548 4.470 -0.013 0.000 0.263 792 S C 1.137 175.543 174.600 -0.324 0.000 1.287 792 S CA -0.253 57.682 58.200 -0.441 0.000 0.990 792 S CB 1.536 64.143 63.200 -0.989 0.000 0.950 792 S HN 0.079 nan 8.310 nan 0.000 0.561 793 S N -0.292 115.271 115.700 -0.228 0.000 2.631 793 S HA 0.184 4.646 4.470 -0.013 0.000 0.217 793 S C 0.131 174.824 174.600 0.156 0.000 0.958 793 S CA -0.570 57.653 58.200 0.038 0.000 0.920 793 S CB -1.030 62.283 63.200 0.188 0.000 0.776 793 S HN 0.919 nan 8.310 nan 0.000 0.517 794 F N -1.396 118.588 119.950 0.057 0.000 2.619 794 F HA 0.548 5.070 4.527 -0.010 0.000 0.382 794 F C 0.658 176.466 175.800 0.014 0.000 1.466 794 F CA -1.855 56.121 58.000 -0.039 0.000 1.137 794 F CB -0.556 38.347 39.000 -0.162 0.000 1.205 794 F HN -0.029 nan 8.300 nan 0.000 0.525 795 Y N 2.271 122.487 120.300 -0.141 0.000 2.128 795 Y HA -0.221 4.321 4.550 -0.013 0.000 0.284 795 Y C 2.577 178.469 175.900 -0.014 0.000 1.154 795 Y CA 1.937 59.971 58.100 -0.110 0.000 1.149 795 Y CB -0.586 37.819 38.460 -0.092 0.000 0.976 795 Y HN 0.403 nan 8.280 nan 0.000 0.505 796 S N -0.140 115.494 115.700 -0.111 0.000 2.370 796 S HA -0.226 4.236 4.470 -0.013 0.000 0.226 796 S C 2.107 176.632 174.600 -0.125 0.000 1.033 796 S CA 1.717 59.808 58.200 -0.182 0.000 1.011 796 S CB -1.111 62.043 63.200 -0.078 0.000 0.852 796 S HN 0.516 nan 8.310 nan 0.000 0.457 797 L N 0.488 121.671 121.223 -0.066 0.000 2.156 797 L HA -0.023 4.310 4.340 -0.013 0.000 0.208 797 L C 2.847 179.746 176.870 0.048 0.000 1.095 797 L CA 0.637 55.447 54.840 -0.048 0.000 0.770 797 L CB -0.769 41.188 42.059 -0.170 0.000 0.914 797 L HN 0.446 nan 8.230 nan 0.000 0.439 798 C N 0.071 119.440 119.300 0.115 0.000 2.413 798 C HA -0.170 4.282 4.460 -0.013 0.000 0.276 798 C C 2.728 177.762 174.990 0.073 0.000 1.236 798 C CA 0.636 59.730 59.018 0.126 0.000 1.735 798 C CB -0.777 27.026 27.740 0.106 0.000 2.031 798 C HN 0.435 nan 8.230 nan 0.000 0.474 799 L N 0.149 121.356 121.223 -0.026 0.000 2.083 799 L HA -0.144 4.188 4.340 -0.013 0.000 0.209 799 L C 2.641 179.548 176.870 0.061 0.000 1.083 799 L CA 1.617 56.491 54.840 0.055 0.000 0.752 799 L CB -1.125 40.835 42.059 -0.165 0.000 0.899 799 L HN 0.398 nan 8.230 nan 0.000 0.433 800 T N -0.263 114.291 114.554 0.001 0.000 2.674 800 T HA -0.185 4.157 4.350 -0.013 0.000 0.265 800 T C 1.939 176.645 174.700 0.010 0.000 1.039 800 T CA 1.438 63.531 62.100 -0.012 0.000 1.150 800 T CB -0.182 68.667 68.868 -0.032 0.000 0.864 800 T HN 0.226 nan 8.240 nan 0.000 0.427 801 M N -0.568 119.056 119.600 0.040 0.000 2.213 801 M HA -0.053 4.419 4.480 -0.013 0.000 0.263 801 M C 2.103 178.446 176.300 0.073 0.000 1.062 801 M CA 1.270 56.592 55.300 0.036 0.000 1.105 801 M CB -0.289 32.344 32.600 0.055 0.000 1.385 801 M HN 0.322 nan 8.290 nan 0.000 0.417 802 W N 1.705 122.940 121.300 -0.107 0.000 2.525 802 W HA -0.111 4.541 4.660 -0.014 0.000 0.259 802 W C 1.976 178.407 176.519 -0.147 0.000 1.253 802 W CA 1.062 58.334 57.345 -0.121 0.000 1.262 802 W CB -0.486 28.923 29.460 -0.085 0.000 1.122 802 W HN 0.305 nan 8.180 nan 0.000 0.607 803 Q N -0.271 119.504 119.800 -0.043 0.000 2.170 803 Q HA -0.209 4.123 4.340 -0.013 0.000 0.203 803 Q C 2.144 177.998 176.000 -0.243 0.000 0.976 803 Q CA 2.014 57.713 55.803 -0.174 0.000 0.858 803 Q CB -0.397 28.266 28.738 -0.124 0.000 0.907 803 Q HN 0.325 nan 8.270 nan 0.000 0.433 804 I N 1.104 121.522 120.570 -0.254 0.000 2.142 804 I HA -0.204 3.958 4.170 -0.013 0.000 0.240 804 I C -0.772 174.871 176.117 -0.790 0.000 1.078 804 I CA 0.927 61.938 61.300 -0.482 0.000 1.343 804 I CB -1.401 36.350 38.000 -0.416 0.000 1.046 804 I HN 0.154 nan 8.210 nan 0.000 0.405 805 P HA -0.173 nan 4.420 nan 0.000 0.219 805 P C 1.269 178.375 177.300 -0.324 0.000 1.146 805 P CA 1.367 64.236 63.100 -0.384 0.000 0.808 805 P CB -0.145 31.518 31.700 -0.062 0.000 0.779 806 Q N -0.060 119.542 119.800 -0.329 0.000 2.167 806 Q HA -0.122 4.210 4.340 -0.013 0.000 0.202 806 Q C 2.070 177.921 176.000 -0.250 0.000 0.970 806 Q CA 1.120 56.745 55.803 -0.298 0.000 0.855 806 Q CB -0.660 27.861 28.738 -0.361 0.000 0.911 806 Q HN 0.376 nan 8.270 nan 0.000 0.438 807 E N 0.062 120.094 120.200 -0.281 0.000 2.107 807 E HA -0.040 4.302 4.350 -0.013 0.000 0.191 807 E C 1.994 178.537 176.600 -0.095 0.000 0.982 807 E CA 0.476 56.765 56.400 -0.184 0.000 0.809 807 E CB -0.219 29.375 29.700 -0.178 0.000 0.756 807 E HN 0.445 nan 8.360 nan 0.000 0.459 808 F N 0.496 120.235 119.950 -0.352 0.000 2.102 808 F HA -0.213 4.306 4.527 -0.015 0.000 0.298 808 F C 2.516 177.827 175.800 -0.815 0.000 1.105 808 F CA 0.360 57.981 58.000 -0.632 0.000 1.239 808 F CB -0.236 38.188 39.000 -0.960 0.000 0.991 808 F HN -0.112 nan 8.300 nan 0.000 0.474 809 V N 0.564 120.199 119.914 -0.465 0.000 2.287 809 V HA -0.357 3.755 4.120 -0.013 0.000 0.248 809 V C 2.315 178.363 176.094 -0.076 0.000 1.053 809 V CA 2.185 64.383 62.300 -0.171 0.000 1.027 809 V CB -0.663 31.124 31.823 -0.060 0.000 0.646 809 V HN 0.278 nan 8.190 nan 0.000 0.447 810 K N -0.218 120.127 120.400 -0.091 0.000 2.026 810 K HA -0.130 4.182 4.320 -0.013 0.000 0.208 810 K C 1.997 178.585 176.600 -0.020 0.000 1.048 810 K CA 1.634 57.890 56.287 -0.051 0.000 0.929 810 K CB -0.165 32.297 32.500 -0.064 0.000 0.713 810 K HN 0.408 nan 8.250 nan 0.000 0.439 811 L N 0.552 121.766 121.223 -0.014 0.000 2.509 811 L HA 0.024 4.356 4.340 -0.013 0.000 0.222 811 L C -0.080 176.809 176.870 0.032 0.000 1.123 811 L CA 0.134 54.985 54.840 0.020 0.000 0.856 811 L CB -0.102 41.985 42.059 0.046 0.000 0.985 811 L HN 0.270 nan 8.230 nan 0.000 0.456 812 Q N -0.446 119.368 119.800 0.025 0.000 2.453 812 Q HA -0.153 4.179 4.340 -0.013 0.000 0.330 812 Q C -0.492 175.579 176.000 0.118 0.000 1.417 812 Q CA 0.178 56.042 55.803 0.101 0.000 0.902 812 Q CB -2.084 26.712 28.738 0.097 0.000 1.154 812 Q HN 0.126 nan 8.270 nan 0.000 0.395 813 V N 1.262 121.220 119.914 0.073 0.000 2.599 813 V HA 0.164 4.276 4.120 -0.013 0.000 0.300 813 V C 1.149 177.400 176.094 0.262 0.000 1.034 813 V CA 0.497 62.852 62.300 0.091 0.000 1.115 813 V CB 1.060 32.823 31.823 -0.100 0.000 0.934 813 V HN 0.607 nan 8.190 nan 0.000 0.485 814 S N 3.556 119.362 115.700 0.177 0.000 2.632 814 S HA 0.181 4.643 4.470 -0.013 0.000 0.267 814 S C 0.864 175.574 174.600 0.183 0.000 1.276 814 S CA -0.276 58.046 58.200 0.205 0.000 0.998 814 S CB 1.225 64.491 63.200 0.109 0.000 0.953 814 S HN 0.743 nan 8.310 nan 0.000 0.547 815 Q N 0.132 120.068 119.800 0.227 0.000 2.170 815 Q HA -0.165 4.167 4.340 -0.013 0.000 0.203 815 Q C 1.406 177.390 176.000 -0.027 0.000 0.976 815 Q CA 1.713 57.540 55.803 0.039 0.000 0.858 815 Q CB -0.144 28.716 28.738 0.202 0.000 0.907 815 Q HN 0.861 nan 8.270 nan 0.000 0.433 816 E N 0.526 120.740 120.200 0.023 0.000 2.047 816 E HA -0.169 4.173 4.350 -0.013 0.000 0.191 816 E C 1.714 178.308 176.600 -0.011 0.000 0.987 816 E CA 1.460 57.868 56.400 0.014 0.000 0.799 816 E CB 0.032 29.751 29.700 0.032 0.000 0.752 816 E HN 0.409 nan 8.360 nan 0.000 0.449 817 E N -0.205 119.992 120.200 -0.005 0.000 2.072 817 E HA -0.169 4.173 4.350 -0.013 0.000 0.191 817 E C 1.812 178.376 176.600 -0.060 0.000 0.985 817 E CA 0.856 57.249 56.400 -0.013 0.000 0.801 817 E CB -0.230 29.477 29.700 0.013 0.000 0.750 817 E HN 0.211 nan 8.360 nan 0.000 0.452 818 F N 1.623 121.375 119.950 -0.331 0.000 2.065 818 F HA -0.232 4.288 4.527 -0.013 0.000 0.298 818 F C 1.857 177.487 175.800 -0.283 0.000 1.112 818 F CA 1.463 59.160 58.000 -0.505 0.000 1.212 818 F CB -0.304 37.859 39.000 -1.395 0.000 0.975 818 F HN -0.085 nan 8.300 nan 0.000 0.476 819 L N -0.632 120.313 121.223 -0.463 0.000 2.083 819 L HA -0.292 4.040 4.340 -0.013 0.000 0.209 819 L C 2.623 179.345 176.870 -0.246 0.000 1.083 819 L CA 1.394 55.987 54.840 -0.412 0.000 0.752 819 L CB -0.973 41.009 42.059 -0.127 0.000 0.899 819 L HN 0.327 nan 8.230 nan 0.000 0.433 820 C N -0.810 118.413 119.300 -0.129 0.000 2.466 820 C HA -0.109 4.343 4.460 -0.013 0.000 0.278 820 C C 2.834 177.763 174.990 -0.102 0.000 1.288 820 C CA 0.476 59.476 59.018 -0.031 0.000 1.722 820 C CB -0.557 27.207 27.740 0.039 0.000 2.017 820 C HN 0.486 nan 8.230 nan 0.000 0.488 821 M N 0.657 120.169 119.600 -0.146 0.000 2.159 821 M HA -0.181 4.291 4.480 -0.013 0.000 0.263 821 M C 2.265 178.354 176.300 -0.351 0.000 1.063 821 M CA 1.625 56.809 55.300 -0.192 0.000 1.110 821 M CB -0.442 32.129 32.600 -0.049 0.000 1.374 821 M HN 0.352 nan 8.290 nan 0.000 0.411 822 K N 0.250 120.424 120.400 -0.377 0.000 2.097 822 K HA -0.100 4.212 4.320 -0.013 0.000 0.205 822 K C 1.624 178.102 176.600 -0.204 0.000 1.050 822 K CA 1.071 57.116 56.287 -0.402 0.000 0.938 822 K CB 0.068 32.229 32.500 -0.565 0.000 0.718 822 K HN 0.124 nan 8.250 nan 0.000 0.442 823 V N 1.600 121.426 119.914 -0.147 0.000 2.343 823 V HA -0.241 3.871 4.120 -0.013 0.000 0.247 823 V C 2.205 178.199 176.094 -0.167 0.000 1.051 823 V CA 1.545 63.743 62.300 -0.170 0.000 1.036 823 V CB -0.382 31.081 31.823 -0.600 0.000 0.654 823 V HN 0.325 nan 8.190 nan 0.000 0.451 824 L N -0.834 120.310 121.223 -0.132 0.000 2.141 824 L HA -0.152 4.180 4.340 -0.013 0.000 0.209 824 L C 2.377 179.235 176.870 -0.020 0.000 1.094 824 L CA 1.241 56.069 54.840 -0.019 0.000 0.763 824 L CB -0.466 41.635 42.059 0.070 0.000 0.908 824 L HN 0.313 nan 8.230 nan 0.000 0.437 825 L N -0.631 120.509 121.223 -0.138 0.000 2.083 825 L HA -0.229 4.103 4.340 -0.013 0.000 0.209 825 L C 2.542 179.409 176.870 -0.005 0.000 1.083 825 L CA 0.745 55.497 54.840 -0.146 0.000 0.752 825 L CB -0.348 41.513 42.059 -0.331 0.000 0.899 825 L HN 0.278 nan 8.230 nan 0.000 0.433 826 L N -0.074 121.167 121.223 0.031 0.000 2.131 826 L HA -0.162 4.170 4.340 -0.013 0.000 0.210 826 L C 1.617 178.606 176.870 0.198 0.000 1.092 826 L CA 1.800 56.710 54.840 0.117 0.000 0.759 826 L CB -0.184 41.926 42.059 0.084 0.000 0.903 826 L HN 0.164 nan 8.230 nan 0.000 0.435 827 L N -0.399 120.936 121.223 0.187 0.000 2.928 827 L HA 0.239 4.571 4.340 -0.013 0.000 0.246 827 L C 0.905 177.980 176.870 0.342 0.000 1.239 827 L CA -0.123 54.927 54.840 0.350 0.000 1.035 827 L CB -0.448 41.704 42.059 0.155 0.000 1.360 827 L HN 0.147 nan 8.230 nan 0.000 0.529 828 N N 0.078 118.919 118.700 0.235 0.000 2.236 828 N HA 0.076 4.808 4.740 -0.013 0.000 0.196 828 N C -0.410 175.240 175.510 0.234 0.000 1.114 828 N CA 0.298 53.456 53.050 0.179 0.000 0.859 828 N CB 0.674 39.210 38.487 0.082 0.000 0.982 828 N HN 0.074 nan 8.380 nan 0.000 0.493 829 T N 0.510 115.222 114.554 0.262 0.000 2.993 829 T HA 0.523 4.865 4.350 -0.013 0.000 0.312 829 T C -0.371 174.490 174.700 0.267 0.000 1.115 829 T CA -0.689 61.543 62.100 0.220 0.000 1.027 829 T CB 1.722 70.705 68.868 0.192 0.000 1.116 829 T HN 0.106 nan 8.240 nan 0.000 0.464 830 I N -0.449 120.207 120.570 0.142 0.000 3.002 830 I HA 0.805 4.967 4.170 -0.013 0.000 0.310 830 I C -3.098 173.133 176.117 0.190 0.000 1.087 830 I CA -3.513 57.835 61.300 0.081 0.000 1.017 830 I CB 2.060 39.930 38.000 -0.216 0.000 1.226 830 I HN 0.275 nan 8.210 nan 0.000 0.443 831 P HA 0.218 nan 4.420 nan 0.000 0.270 831 P C 0.711 178.023 177.300 0.019 0.000 1.223 831 P CA -0.287 62.890 63.100 0.127 0.000 0.785 831 P CB 0.722 32.461 31.700 0.065 0.000 0.923 832 L N 1.151 122.376 121.223 0.003 0.000 2.079 832 L HA -0.185 4.147 4.340 -0.013 0.000 0.210 832 L C 1.996 178.852 176.870 -0.023 0.000 1.081 832 L CA 1.594 56.422 54.840 -0.020 0.000 0.752 832 L CB -0.742 41.303 42.059 -0.023 0.000 0.896 832 L HN 0.535 nan 8.230 nan 0.000 0.433 833 E N 0.871 121.057 120.200 -0.023 0.000 2.476 833 E HA 0.129 4.471 4.350 -0.013 0.000 0.191 833 E C 0.843 177.416 176.600 -0.046 0.000 1.064 833 E CA 0.678 57.059 56.400 -0.032 0.000 0.866 833 E CB -0.162 29.519 29.700 -0.032 0.000 0.952 833 E HN 0.338 nan 8.360 nan 0.000 0.492 834 G N 0.822 109.589 108.800 -0.055 0.000 2.829 834 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.628 834 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.628 834 G C -0.482 174.346 174.900 -0.120 0.000 1.412 834 G CA -0.174 44.874 45.100 -0.087 0.000 0.864 834 G HN 0.222 nan 8.290 nan 0.000 0.544 835 L N -0.045 121.076 121.223 -0.170 0.000 2.431 835 L HA 0.481 4.813 4.340 -0.013 0.000 0.260 835 L C 2.221 179.010 176.870 -0.134 0.000 1.098 835 L CA -0.918 53.810 54.840 -0.186 0.000 0.800 835 L CB 0.828 42.724 42.059 -0.270 0.000 1.210 835 L HN 0.763 nan 8.230 nan 0.000 0.465 836 R N -0.216 120.193 120.500 -0.152 0.000 2.073 836 R HA -0.010 4.322 4.340 -0.013 0.000 0.229 836 R C 0.594 176.845 176.300 -0.082 0.000 1.120 836 R CA 0.978 56.980 56.100 -0.163 0.000 0.967 836 R CB -0.108 29.991 30.300 -0.336 0.000 0.862 836 R HN 0.491 nan 8.270 nan 0.000 0.436 837 S N 1.436 117.112 115.700 -0.040 0.000 2.979 837 S HA 0.060 4.522 4.470 -0.013 0.000 0.210 837 S C 0.652 175.282 174.600 0.051 0.000 1.364 837 S CA -0.342 57.867 58.200 0.015 0.000 1.208 837 S CB 1.030 64.252 63.200 0.036 0.000 1.167 837 S HN 0.155 nan 8.310 nan 0.000 0.519 838 Q N 2.030 121.847 119.800 0.027 0.000 2.084 838 Q HA -0.107 4.225 4.340 -0.013 0.000 0.202 838 Q C 1.847 177.936 176.000 0.148 0.000 0.978 838 Q CA 2.084 57.929 55.803 0.071 0.000 0.844 838 Q CB -0.786 27.963 28.738 0.018 0.000 0.898 838 Q HN 0.487 nan 8.270 nan 0.000 0.426 839 T N 0.364 114.970 114.554 0.087 0.000 2.708 839 T HA -0.172 4.170 4.350 -0.013 0.000 0.266 839 T C 1.620 176.368 174.700 0.081 0.000 1.037 839 T CA 1.609 63.754 62.100 0.075 0.000 1.146 839 T CB -0.197 68.695 68.868 0.041 0.000 0.865 839 T HN 0.360 nan 8.240 nan 0.000 0.435 840 Q N 0.128 119.976 119.800 0.081 0.000 2.167 840 Q HA 0.062 4.394 4.340 -0.013 0.000 0.202 840 Q C 1.843 177.903 176.000 0.100 0.000 0.970 840 Q CA 1.017 56.861 55.803 0.068 0.000 0.855 840 Q CB -0.454 28.314 28.738 0.050 0.000 0.911 840 Q HN 0.617 nan 8.270 nan 0.000 0.438 841 F N 1.415 121.370 119.950 0.007 0.000 2.113 841 F HA -0.144 4.377 4.527 -0.012 0.000 0.297 841 F C 1.851 177.679 175.800 0.047 0.000 1.103 841 F CA 1.181 59.197 58.000 0.027 0.000 1.248 841 F CB 0.154 39.161 39.000 0.013 0.000 0.999 841 F HN -0.041 nan 8.300 nan 0.000 0.475 842 E N 0.710 120.955 120.200 0.075 0.000 2.110 842 E HA -0.218 4.124 4.350 -0.013 0.000 0.193 842 E C 2.079 178.623 176.600 -0.092 0.000 0.988 842 E CA 1.652 58.031 56.400 -0.036 0.000 0.804 842 E CB -0.456 29.296 29.700 0.088 0.000 0.745 842 E HN 0.656 nan 8.360 nan 0.000 0.458 843 E N 0.406 120.580 120.200 -0.043 0.000 2.106 843 E HA -0.111 4.231 4.350 -0.013 0.000 0.192 843 E C 2.102 178.665 176.600 -0.062 0.000 0.984 843 E CA 0.628 57.004 56.400 -0.040 0.000 0.806 843 E CB -0.113 29.577 29.700 -0.017 0.000 0.750 843 E HN 0.174 nan 8.360 nan 0.000 0.458 844 M N 0.842 120.401 119.600 -0.069 0.000 2.077 844 M HA -0.202 4.270 4.480 -0.013 0.000 0.261 844 M C 2.497 178.807 176.300 0.017 0.000 1.070 844 M CA 1.519 56.814 55.300 -0.009 0.000 1.125 844 M CB 0.001 32.626 32.600 0.041 0.000 1.339 844 M HN -0.105 nan 8.290 nan 0.000 0.409 845 R N -0.364 120.016 120.500 -0.200 0.000 2.083 845 R HA -0.151 4.181 4.340 -0.013 0.000 0.237 845 R C 2.016 178.316 176.300 0.000 0.000 1.137 845 R CA 2.352 58.354 56.100 -0.163 0.000 0.951 845 R CB -0.354 29.668 30.300 -0.463 0.000 0.851 845 R HN 0.393 nan 8.270 nan 0.000 0.434 846 S N -0.124 115.553 115.700 -0.037 0.000 2.370 846 S HA -0.176 4.286 4.470 -0.013 0.000 0.226 846 S C 1.905 176.501 174.600 -0.007 0.000 1.033 846 S CA 1.526 59.729 58.200 0.005 0.000 1.011 846 S CB -0.321 62.871 63.200 -0.012 0.000 0.852 846 S HN 0.463 nan 8.310 nan 0.000 0.457 847 S N -0.081 115.579 115.700 -0.066 0.000 2.382 847 S HA -0.109 4.353 4.470 -0.013 0.000 0.228 847 S C 1.647 176.116 174.600 -0.219 0.000 1.027 847 S CA 1.088 59.185 58.200 -0.171 0.000 0.991 847 S CB -0.387 62.645 63.200 -0.280 0.000 0.823 847 S HN 0.591 nan 8.310 nan 0.000 0.469 848 Y N 1.178 121.469 120.300 -0.016 0.000 2.395 848 Y HA 0.205 4.748 4.550 -0.011 0.000 0.293 848 Y C 2.052 177.969 175.900 0.029 0.000 1.123 848 Y CA 0.573 58.672 58.100 -0.002 0.000 1.227 848 Y CB -0.277 38.174 38.460 -0.014 0.000 1.012 848 Y HN 0.266 nan 8.280 nan 0.000 0.552 849 I N -0.316 120.366 120.570 0.187 0.000 2.179 849 I HA -0.314 3.848 4.170 -0.013 0.000 0.242 849 I C 2.310 178.509 176.117 0.137 0.000 1.088 849 I CA 1.363 62.785 61.300 0.204 0.000 1.357 849 I CB -0.330 37.827 38.000 0.261 0.000 1.051 849 I HN 0.122 nan 8.210 nan 0.000 0.409 850 R N 0.275 120.805 120.500 0.050 0.000 2.120 850 R HA -0.205 4.127 4.340 -0.013 0.000 0.234 850 R C 2.162 178.459 176.300 -0.005 0.000 1.123 850 R CA 1.294 57.389 56.100 -0.008 0.000 0.975 850 R CB -0.241 30.034 30.300 -0.042 0.000 0.866 850 R HN 0.263 nan 8.270 nan 0.000 0.446 851 E N 0.847 121.046 120.200 -0.001 0.000 2.152 851 E HA -0.128 4.214 4.350 -0.013 0.000 0.192 851 E C 1.695 178.327 176.600 0.053 0.000 0.983 851 E CA 0.491 56.895 56.400 0.007 0.000 0.818 851 E CB -0.077 29.617 29.700 -0.011 0.000 0.758 851 E HN 0.080 nan 8.360 nan 0.000 0.467 852 L N 0.408 121.685 121.223 0.090 0.000 2.046 852 L HA -0.082 4.250 4.340 -0.013 0.000 0.208 852 L C 1.970 178.908 176.870 0.112 0.000 1.077 852 L CA 1.621 56.519 54.840 0.096 0.000 0.747 852 L CB -0.524 41.596 42.059 0.103 0.000 0.896 852 L HN 0.231 nan 8.230 nan 0.000 0.432 853 I N -0.483 120.157 120.570 0.115 0.000 2.208 853 I HA -0.351 3.811 4.170 -0.013 0.000 0.245 853 I C 2.442 178.577 176.117 0.029 0.000 1.097 853 I CA 1.507 62.842 61.300 0.058 0.000 1.363 853 I CB -0.389 37.569 38.000 -0.069 0.000 1.051 853 I HN 0.283 nan 8.210 nan 0.000 0.413 854 K N 0.741 121.152 120.400 0.018 0.000 2.057 854 K HA -0.140 4.172 4.320 -0.013 0.000 0.207 854 K C 2.294 178.909 176.600 0.025 0.000 1.049 854 K CA 1.471 57.765 56.287 0.011 0.000 0.931 854 K CB -0.297 32.204 32.500 0.001 0.000 0.714 854 K HN 0.318 nan 8.250 nan 0.000 0.440 855 A N 1.645 124.486 122.820 0.036 0.000 1.908 855 A HA -0.169 4.143 4.320 -0.013 0.000 0.218 855 A C 2.132 179.742 177.584 0.045 0.000 1.181 855 A CA 1.371 53.431 52.037 0.038 0.000 0.627 855 A CB -0.629 18.394 19.000 0.039 0.000 0.818 855 A HN 0.186 nan 8.150 nan 0.000 0.445 856 I N -0.307 120.298 120.570 0.058 0.000 2.226 856 I HA -0.205 3.958 4.170 -0.013 0.000 0.245 856 I C 2.612 178.758 176.117 0.048 0.000 1.100 856 I CA 1.124 62.463 61.300 0.064 0.000 1.374 856 I CB -0.538 37.521 38.000 0.098 0.000 1.057 856 I HN 0.403 nan 8.210 nan 0.000 0.413 857 G N 0.775 109.597 108.800 0.037 0.000 2.498 857 G HA2 -0.158 3.794 3.960 -0.013 0.000 0.219 857 G HA3 -0.158 3.794 3.960 -0.013 0.000 0.219 857 G C 1.662 176.575 174.900 0.022 0.000 1.119 857 G CA 0.260 45.375 45.100 0.024 0.000 0.766 857 G HN 0.300 nan 8.290 nan 0.000 0.552 858 L N -1.164 120.074 121.223 0.026 0.000 2.191 858 L HA 0.014 4.346 4.340 -0.013 0.000 0.212 858 L C 2.951 179.836 176.870 0.025 0.000 1.103 858 L CA 1.089 55.943 54.840 0.024 0.000 0.769 858 L CB -0.128 41.947 42.059 0.027 0.000 0.908 858 L HN 0.185 nan 8.230 nan 0.000 0.438 859 R N -1.697 118.821 120.500 0.030 0.000 2.306 859 R HA 0.113 4.445 4.340 -0.013 0.000 0.183 859 R C 0.352 176.669 176.300 0.029 0.000 0.937 859 R CA -0.259 55.859 56.100 0.029 0.000 1.118 859 R CB 0.287 30.609 30.300 0.036 0.000 1.224 859 R HN 0.037 nan 8.270 nan 0.000 0.597 860 Q N 1.910 121.731 119.800 0.034 0.000 2.325 860 Q HA 0.060 4.392 4.340 -0.013 0.000 0.256 860 Q C 0.270 176.287 176.000 0.028 0.000 1.142 860 Q CA 0.343 56.167 55.803 0.034 0.000 0.902 860 Q CB 0.944 29.709 28.738 0.045 0.000 1.350 860 Q HN -0.032 nan 8.270 nan 0.000 0.449 861 K N 1.204 121.617 120.400 0.021 0.000 2.099 861 K HA 0.117 4.429 4.320 -0.013 0.000 0.203 861 K C 0.852 177.460 176.600 0.013 0.000 1.047 861 K CA 0.705 57.001 56.287 0.015 0.000 0.963 861 K CB -0.443 32.064 32.500 0.012 0.000 0.759 861 K HN 0.649 nan 8.250 nan 0.000 0.451 862 G N 1.315 110.124 108.800 0.015 0.000 2.484 862 G HA2 0.073 4.025 3.960 -0.013 0.000 0.235 862 G HA3 0.073 4.025 3.960 -0.013 0.000 0.235 862 G C 1.039 175.947 174.900 0.014 0.000 1.282 862 G CA -0.180 44.928 45.100 0.012 0.000 0.857 862 G HN 0.052 nan 8.290 nan 0.000 0.571 863 V N 2.529 122.448 119.914 0.009 0.000 2.453 863 V HA -0.137 3.975 4.120 -0.013 0.000 0.247 863 V C 2.771 178.874 176.094 0.014 0.000 1.048 863 V CA 2.004 64.308 62.300 0.007 0.000 1.049 863 V CB -0.270 31.553 31.823 -0.000 0.000 0.672 863 V HN 0.492 nan 8.190 nan 0.000 0.457 864 V N -0.387 119.535 119.914 0.013 0.000 2.358 864 V HA -0.180 3.932 4.120 -0.013 0.000 0.246 864 V C 2.710 178.821 176.094 0.028 0.000 1.047 864 V CA 2.327 64.636 62.300 0.016 0.000 1.035 864 V CB -0.574 31.253 31.823 0.008 0.000 0.658 864 V HN 0.650 nan 8.190 nan 0.000 0.452 865 S N 0.599 116.316 115.700 0.028 0.000 2.368 865 S HA -0.179 4.283 4.470 -0.013 0.000 0.224 865 S C 2.296 176.930 174.600 0.058 0.000 1.029 865 S CA 2.022 60.245 58.200 0.038 0.000 0.988 865 S CB -0.332 62.886 63.200 0.031 0.000 0.838 865 S HN 0.802 nan 8.310 nan 0.000 0.462 866 S N 1.436 117.168 115.700 0.054 0.000 2.368 866 S HA -0.086 4.376 4.470 -0.013 0.000 0.224 866 S C 2.131 176.797 174.600 0.109 0.000 1.029 866 S CA 1.411 59.653 58.200 0.070 0.000 0.988 866 S CB -0.988 62.237 63.200 0.042 0.000 0.838 866 S HN 0.724 nan 8.310 nan 0.000 0.462 867 S N 1.438 117.192 115.700 0.090 0.000 2.406 867 S HA -0.026 4.436 4.470 -0.013 0.000 0.228 867 S C 2.341 177.064 174.600 0.204 0.000 1.020 867 S CA 1.031 59.310 58.200 0.130 0.000 0.965 867 S CB -1.324 61.917 63.200 0.068 0.000 0.798 867 S HN 0.810 nan 8.310 nan 0.000 0.488 868 Q N 1.894 121.775 119.800 0.136 0.000 2.084 868 Q HA 0.039 4.371 4.340 -0.013 0.000 0.202 868 Q C 2.176 178.291 176.000 0.191 0.000 0.978 868 Q CA 1.735 57.618 55.803 0.134 0.000 0.844 868 Q CB -0.947 27.831 28.738 0.066 0.000 0.898 868 Q HN 0.782 nan 8.270 nan 0.000 0.426 869 R N -1.429 119.166 120.500 0.160 0.000 2.115 869 R HA -0.018 4.314 4.340 -0.013 0.000 0.230 869 R C 2.053 178.448 176.300 0.158 0.000 1.111 869 R CA 1.405 57.589 56.100 0.139 0.000 0.976 869 R CB -0.438 29.926 30.300 0.108 0.000 0.870 869 R HN 0.583 nan 8.270 nan 0.000 0.445 870 F N 0.185 120.177 119.950 0.070 0.000 2.134 870 F HA -0.246 4.273 4.527 -0.013 0.000 0.299 870 F C 1.882 177.731 175.800 0.083 0.000 1.097 870 F CA 1.643 59.669 58.000 0.043 0.000 1.264 870 F CB -0.554 38.474 39.000 0.047 0.000 1.001 870 F HN 0.085 nan 8.300 nan 0.000 0.479 871 Y N 1.213 121.573 120.300 0.099 0.000 2.145 871 Y HA -0.276 4.267 4.550 -0.012 0.000 0.286 871 Y C 2.532 178.413 175.900 -0.032 0.000 1.145 871 Y CA 2.316 60.445 58.100 0.048 0.000 1.148 871 Y CB -0.744 37.735 38.460 0.030 0.000 0.981 871 Y HN 0.199 nan 8.280 nan 0.000 0.507 872 Q N -0.033 119.809 119.800 0.071 0.000 2.030 872 Q HA -0.214 4.118 4.340 -0.013 0.000 0.204 872 Q C 2.335 178.269 176.000 -0.110 0.000 0.986 872 Q CA 2.219 58.018 55.803 -0.007 0.000 0.843 872 Q CB -0.328 28.456 28.738 0.076 0.000 0.904 872 Q HN 0.525 nan 8.270 nan 0.000 0.420 873 L N 0.275 121.424 121.223 -0.124 0.000 2.093 873 L HA -0.139 4.193 4.340 -0.013 0.000 0.208 873 L C 2.705 179.399 176.870 -0.294 0.000 1.085 873 L CA 1.536 56.290 54.840 -0.143 0.000 0.755 873 L CB -0.899 41.089 42.059 -0.118 0.000 0.904 873 L HN 0.426 nan 8.230 nan 0.000 0.435 874 T N -2.824 111.409 114.554 -0.534 0.000 2.904 874 T HA -0.174 4.168 4.350 -0.013 0.000 0.267 874 T C 1.848 176.348 174.700 -0.332 0.000 1.059 874 T CA 0.939 62.566 62.100 -0.788 0.000 1.137 874 T CB -0.097 67.963 68.868 -1.347 0.000 0.879 874 T HN 0.001 nan 8.240 nan 0.000 0.467 875 K N 1.259 121.535 120.400 -0.208 0.000 2.097 875 K HA 0.205 4.517 4.320 -0.013 0.000 0.205 875 K C 2.158 178.710 176.600 -0.080 0.000 1.050 875 K CA 0.757 56.965 56.287 -0.131 0.000 0.938 875 K CB -0.895 31.336 32.500 -0.449 0.000 0.718 875 K HN 0.438 nan 8.250 nan 0.000 0.442 876 L N 0.291 121.462 121.223 -0.086 0.000 2.013 876 L HA -0.199 4.133 4.340 -0.013 0.000 0.212 876 L C 1.936 178.797 176.870 -0.016 0.000 1.073 876 L CA 1.468 56.297 54.840 -0.018 0.000 0.753 876 L CB -0.199 41.888 42.059 0.047 0.000 0.890 876 L HN 0.233 nan 8.230 nan 0.000 0.432 877 L N -0.554 120.636 121.223 -0.055 0.000 2.093 877 L HA -0.225 4.107 4.340 -0.013 0.000 0.208 877 L C 2.226 179.054 176.870 -0.068 0.000 1.085 877 L CA 1.180 55.970 54.840 -0.084 0.000 0.755 877 L CB -0.752 41.261 42.059 -0.076 0.000 0.904 877 L HN 0.301 nan 8.230 nan 0.000 0.435 878 D N 0.039 120.465 120.400 0.045 0.000 2.117 878 D HA -0.160 4.472 4.640 -0.013 0.000 0.197 878 D C 1.902 178.244 176.300 0.071 0.000 0.987 878 D CA 1.021 55.087 54.000 0.110 0.000 0.829 878 D CB -0.304 40.587 40.800 0.153 0.000 0.961 878 D HN 0.232 nan 8.370 nan 0.000 0.460 879 N N 0.291 119.005 118.700 0.024 0.000 2.381 879 N HA -0.094 4.638 4.740 -0.013 0.000 0.182 879 N C 1.645 177.148 175.510 -0.012 0.000 1.025 879 N CA 0.098 53.156 53.050 0.014 0.000 0.888 879 N CB -0.173 38.312 38.487 -0.002 0.000 0.965 879 N HN 0.152 nan 8.380 nan 0.000 0.438 880 L N 0.824 122.009 121.223 -0.064 0.000 2.362 880 L HA -0.059 4.273 4.340 -0.013 0.000 0.219 880 L C 1.919 178.723 176.870 -0.111 0.000 1.134 880 L CA 1.374 56.154 54.840 -0.099 0.000 0.807 880 L CB -0.522 41.453 42.059 -0.138 0.000 0.927 880 L HN 0.215 nan 8.230 nan 0.000 0.447 881 H N -0.245 118.805 119.070 -0.034 0.000 2.353 881 H HA -0.108 4.439 4.556 -0.015 0.000 0.300 881 H C 1.608 176.909 175.328 -0.045 0.000 1.090 881 H CA 1.780 57.805 56.048 -0.039 0.000 1.327 881 H CB 0.004 29.751 29.762 -0.025 0.000 1.383 881 H HN 0.450 nan 8.280 nan 0.000 0.508 882 D N 0.382 120.838 120.400 0.093 0.000 2.183 882 D HA -0.092 4.540 4.640 -0.013 0.000 0.203 882 D C 2.396 178.695 176.300 -0.002 0.000 0.969 882 D CA 0.197 54.220 54.000 0.038 0.000 0.842 882 D CB -0.072 40.747 40.800 0.031 0.000 0.957 882 D HN 0.258 nan 8.370 nan 0.000 0.484 883 L N 0.951 122.160 121.223 -0.022 0.000 2.027 883 L HA -0.138 4.194 4.340 -0.013 0.000 0.206 883 L C 2.327 179.145 176.870 -0.087 0.000 1.074 883 L CA 0.851 55.662 54.840 -0.048 0.000 0.745 883 L CB 0.007 42.034 42.059 -0.052 0.000 0.898 883 L HN -0.172 nan 8.230 nan 0.000 0.433 884 V N -0.055 119.779 119.914 -0.132 0.000 2.626 884 V HA -0.274 3.838 4.120 -0.013 0.000 0.252 884 V C 2.494 178.382 176.094 -0.343 0.000 1.067 884 V CA 1.758 63.887 62.300 -0.286 0.000 1.081 884 V CB -0.587 31.031 31.823 -0.341 0.000 0.686 884 V HN 0.451 nan 8.190 nan 0.000 0.468 885 K N -0.037 120.284 120.400 -0.131 0.000 2.063 885 K HA -0.246 4.066 4.320 -0.013 0.000 0.208 885 K C 2.238 178.851 176.600 0.021 0.000 1.048 885 K CA 1.714 57.996 56.287 -0.009 0.000 0.928 885 K CB -0.073 32.448 32.500 0.036 0.000 0.713 885 K HN 0.556 nan 8.250 nan 0.000 0.442 886 Q N 0.291 120.088 119.800 -0.005 0.000 2.079 886 Q HA -0.124 4.208 4.340 -0.013 0.000 0.200 886 Q C 2.200 178.230 176.000 0.050 0.000 0.974 886 Q CA 1.324 57.142 55.803 0.025 0.000 0.840 886 Q CB -0.047 28.691 28.738 -0.001 0.000 0.898 886 Q HN 0.331 nan 8.270 nan 0.000 0.430 887 L N -0.546 120.668 121.223 -0.016 0.000 2.056 887 L HA -0.189 4.143 4.340 -0.013 0.000 0.207 887 L C 2.175 179.113 176.870 0.114 0.000 1.078 887 L CA 1.326 56.174 54.840 0.014 0.000 0.749 887 L CB -0.582 41.414 42.059 -0.105 0.000 0.901 887 L HN 0.356 nan 8.230 nan 0.000 0.433 888 H N -0.771 118.322 119.070 0.040 0.000 2.319 888 H HA -0.223 4.327 4.556 -0.010 0.000 0.299 888 H C 2.164 177.549 175.328 0.096 0.000 1.092 888 H CA 1.212 57.293 56.048 0.054 0.000 1.302 888 H CB 0.160 29.942 29.762 0.033 0.000 1.373 888 H HN 0.120 nan 8.280 nan 0.000 0.497 889 L N 0.260 121.620 121.223 0.229 0.000 2.046 889 L HA -0.208 4.124 4.340 -0.013 0.000 0.208 889 L C 2.158 179.144 176.870 0.194 0.000 1.077 889 L CA 1.548 56.492 54.840 0.173 0.000 0.747 889 L CB -0.822 41.322 42.059 0.141 0.000 0.896 889 L HN 0.265 nan 8.230 nan 0.000 0.432 890 Y N -1.036 119.321 120.300 0.095 0.000 2.181 890 Y HA -0.343 4.199 4.550 -0.013 0.000 0.288 890 Y C 2.857 178.834 175.900 0.129 0.000 1.146 890 Y CA 2.040 60.195 58.100 0.093 0.000 1.164 890 Y CB -0.476 38.022 38.460 0.064 0.000 0.982 890 Y HN 0.469 nan 8.280 nan 0.000 0.515 891 C N -0.108 119.301 119.300 0.181 0.000 2.432 891 C HA -0.165 4.287 4.460 -0.013 0.000 0.277 891 C C 2.639 177.714 174.990 0.142 0.000 1.249 891 C CA 1.243 60.374 59.018 0.187 0.000 1.725 891 C CB -1.617 26.318 27.740 0.326 0.000 2.028 891 C HN 0.715 nan 8.230 nan 0.000 0.477 892 L N 2.273 123.567 121.223 0.119 0.000 2.046 892 L HA -0.081 4.251 4.340 -0.013 0.000 0.208 892 L C 2.243 179.159 176.870 0.078 0.000 1.077 892 L CA 2.115 57.003 54.840 0.080 0.000 0.747 892 L CB -1.275 40.820 42.059 0.059 0.000 0.896 892 L HN 0.407 nan 8.230 nan 0.000 0.432 893 N N -0.932 117.792 118.700 0.041 0.000 2.084 893 N HA -0.158 4.574 4.740 -0.013 0.000 0.190 893 N C 1.697 177.191 175.510 -0.026 0.000 1.030 893 N CA 1.982 55.038 53.050 0.008 0.000 0.849 893 N CB -0.573 37.919 38.487 0.008 0.000 1.012 893 N HN 0.416 nan 8.380 nan 0.000 0.423 894 T N 0.960 115.467 114.554 -0.079 0.000 2.746 894 T HA -0.109 4.233 4.350 -0.013 0.000 0.267 894 T C 1.666 176.427 174.700 0.101 0.000 1.039 894 T CA 0.700 62.789 62.100 -0.018 0.000 1.142 894 T CB -0.412 68.420 68.868 -0.061 0.000 0.866 894 T HN 0.179 nan 8.240 nan 0.000 0.444 895 F N 1.675 121.508 119.950 -0.196 0.000 2.075 895 F HA -0.036 4.486 4.527 -0.009 0.000 0.297 895 F C 2.015 177.631 175.800 -0.305 0.000 1.113 895 F CA 0.928 58.557 58.000 -0.617 0.000 1.218 895 F CB -0.539 38.057 39.000 -0.672 0.000 0.984 895 F HN 0.054 nan 8.300 nan 0.000 0.472 896 I N 0.060 120.564 120.570 -0.110 0.000 2.194 896 I HA -0.346 3.816 4.170 -0.013 0.000 0.246 896 I C 1.635 177.664 176.117 -0.147 0.000 1.093 896 I CA 1.719 62.939 61.300 -0.132 0.000 1.355 896 I CB -0.496 37.494 38.000 -0.018 0.000 1.046 896 I HN 0.298 nan 8.210 nan 0.000 0.413 897 Q N -0.212 119.534 119.800 -0.090 0.000 2.222 897 Q HA 0.042 4.374 4.340 -0.013 0.000 0.206 897 Q C 1.915 177.895 176.000 -0.035 0.000 0.877 897 Q CA 0.385 56.157 55.803 -0.052 0.000 0.958 897 Q CB 0.312 29.039 28.738 -0.018 0.000 1.075 897 Q HN 0.536 nan 8.270 nan 0.000 0.483 898 S N 0.552 116.213 115.700 -0.064 0.000 2.383 898 S HA -0.205 4.257 4.470 -0.013 0.000 0.229 898 S C 1.811 176.421 174.600 0.017 0.000 1.030 898 S CA 0.750 58.976 58.200 0.044 0.000 1.002 898 S CB -0.106 63.126 63.200 0.053 0.000 0.829 898 S HN 0.370 nan 8.310 nan 0.000 0.467 899 R N 1.495 121.973 120.500 -0.037 0.000 2.066 899 R HA 0.111 4.443 4.340 -0.013 0.000 0.232 899 R C 2.842 179.137 176.300 -0.009 0.000 1.131 899 R CA 1.258 57.343 56.100 -0.025 0.000 0.955 899 R CB -0.809 29.465 30.300 -0.044 0.000 0.851 899 R HN 0.562 nan 8.270 nan 0.000 0.432 900 A N 1.343 124.157 122.820 -0.010 0.000 1.873 900 A HA -0.093 4.219 4.320 -0.013 0.000 0.215 900 A C 2.117 179.709 177.584 0.013 0.000 1.186 900 A CA 1.127 53.164 52.037 0.000 0.000 0.616 900 A CB -0.493 18.506 19.000 -0.001 0.000 0.823 900 A HN 0.176 nan 8.150 nan 0.000 0.442 901 L N -0.720 120.516 121.223 0.020 0.000 2.552 901 L HA 0.027 4.359 4.340 -0.013 0.000 0.227 901 L C 1.281 178.171 176.870 0.033 0.000 1.146 901 L CA 0.652 55.512 54.840 0.034 0.000 0.858 901 L CB -0.223 41.861 42.059 0.042 0.000 0.969 901 L HN 0.428 nan 8.230 nan 0.000 0.451 902 S N -0.010 115.706 115.700 0.026 0.000 3.783 902 S HA -0.130 4.332 4.470 -0.013 0.000 0.360 902 S C -0.174 174.436 174.600 0.017 0.000 1.006 902 S CA -0.004 58.208 58.200 0.020 0.000 1.115 902 S CB -1.078 62.132 63.200 0.016 0.000 0.893 902 S HN 0.132 nan 8.310 nan 0.000 0.475 903 V N 2.496 122.427 119.914 0.029 0.000 2.357 903 V HA 0.390 4.502 4.120 -0.013 0.000 0.284 903 V C 0.394 176.483 176.094 -0.009 0.000 1.018 903 V CA -0.681 61.607 62.300 -0.020 0.000 0.841 903 V CB 1.650 33.463 31.823 -0.017 0.000 0.991 903 V HN 0.530 nan 8.190 nan 0.000 0.437 904 E N 4.142 124.297 120.200 -0.075 0.000 2.313 904 E HA 0.424 4.766 4.350 -0.013 0.000 0.276 904 E C -1.323 175.191 176.600 -0.143 0.000 1.031 904 E CA -0.093 56.295 56.400 -0.019 0.000 0.857 904 E CB 1.054 30.744 29.700 -0.017 0.000 1.040 904 E HN 0.509 nan 8.360 nan 0.000 0.408 905 F N 3.307 123.287 119.950 0.049 0.000 2.403 905 F HA 0.307 4.824 4.527 -0.016 0.000 0.355 905 F C -1.937 173.909 175.800 0.076 0.000 1.119 905 F CA -2.257 55.803 58.000 0.101 0.000 1.007 905 F CB 1.127 40.262 39.000 0.224 0.000 1.194 905 F HN 0.288 nan 8.300 nan 0.000 0.443 906 P HA 0.025 nan 4.420 nan 0.000 0.272 906 P C 0.955 178.323 177.300 0.113 0.000 1.254 906 P CA -0.163 63.003 63.100 0.109 0.000 0.795 906 P CB 0.802 32.541 31.700 0.065 0.000 1.022 907 E N -0.099 120.142 120.200 0.068 0.000 2.023 907 E HA -0.206 4.136 4.350 -0.013 0.000 0.196 907 E C 1.584 178.194 176.600 0.017 0.000 1.003 907 E CA 1.521 57.950 56.400 0.049 0.000 0.809 907 E CB -0.212 29.507 29.700 0.032 0.000 0.755 907 E HN 0.203 nan 8.360 nan 0.000 0.449 908 M N 0.174 119.771 119.600 -0.005 0.000 2.254 908 M HA -0.073 4.399 4.480 -0.013 0.000 0.265 908 M C 2.440 178.658 176.300 -0.138 0.000 1.066 908 M CA 1.275 56.544 55.300 -0.052 0.000 1.123 908 M CB -0.893 31.686 32.600 -0.034 0.000 1.388 908 M HN 0.386 nan 8.290 nan 0.000 0.425 909 M N -1.788 117.731 119.600 -0.136 0.000 2.388 909 M HA 0.071 4.543 4.480 -0.013 0.000 0.265 909 M C 1.942 178.087 176.300 -0.259 0.000 1.088 909 M CA 1.280 56.399 55.300 -0.301 0.000 1.134 909 M CB -0.424 32.058 32.600 -0.197 0.000 1.384 909 M HN -0.079 nan 8.290 nan 0.000 0.447 910 S N 0.952 116.623 115.700 -0.047 0.000 2.370 910 S HA -0.159 4.303 4.470 -0.013 0.000 0.226 910 S C 1.877 176.363 174.600 -0.190 0.000 1.033 910 S CA 1.922 60.107 58.200 -0.026 0.000 1.011 910 S CB -0.311 63.015 63.200 0.211 0.000 0.852 910 S HN 0.626 nan 8.310 nan 0.000 0.457 911 E N 1.126 121.244 120.200 -0.138 0.000 2.107 911 E HA -0.028 4.314 4.350 -0.013 0.000 0.191 911 E C 1.889 178.368 176.600 -0.202 0.000 0.982 911 E CA 0.728 57.049 56.400 -0.132 0.000 0.809 911 E CB -0.415 29.239 29.700 -0.078 0.000 0.756 911 E HN 0.238 nan 8.360 nan 0.000 0.459 912 V N 0.622 120.361 119.914 -0.291 0.000 2.343 912 V HA -0.239 3.873 4.120 -0.013 0.000 0.247 912 V C 2.342 178.216 176.094 -0.367 0.000 1.051 912 V CA 1.770 63.865 62.300 -0.340 0.000 1.036 912 V CB -0.396 31.091 31.823 -0.560 0.000 0.654 912 V HN 0.284 nan 8.190 nan 0.000 0.451 913 I N 0.300 120.549 120.570 -0.535 0.000 2.163 913 I HA -0.209 3.953 4.170 -0.013 0.000 0.240 913 I C 2.649 178.496 176.117 -0.451 0.000 1.081 913 I CA 1.558 62.535 61.300 -0.540 0.000 1.353 913 I CB -0.611 36.836 38.000 -0.923 0.000 1.054 913 I HN 0.264 nan 8.210 nan 0.000 0.407 914 A N 0.616 123.158 122.820 -0.462 0.000 1.933 914 A HA -0.141 4.171 4.320 -0.013 0.000 0.218 914 A C 2.508 180.016 177.584 -0.128 0.000 1.175 914 A CA 1.817 53.714 52.037 -0.233 0.000 0.628 914 A CB -0.826 18.108 19.000 -0.110 0.000 0.814 914 A HN 0.438 nan 8.150 nan 0.000 0.444 915 A N -1.868 120.879 122.820 -0.121 0.000 1.898 915 A HA -0.099 4.213 4.320 -0.013 0.000 0.216 915 A C 2.066 179.635 177.584 -0.024 0.000 1.181 915 A CA 1.756 53.758 52.037 -0.059 0.000 0.620 915 A CB -0.164 18.804 19.000 -0.053 0.000 0.819 915 A HN 0.475 nan 8.150 nan 0.000 0.442 916 Q N -1.969 117.815 119.800 -0.027 0.000 2.215 916 Q HA 0.322 4.654 4.340 -0.013 0.000 0.257 916 Q C 1.876 177.852 176.000 -0.040 0.000 0.792 916 Q CA -0.093 55.728 55.803 0.031 0.000 0.958 916 Q CB -0.007 28.834 28.738 0.172 0.000 1.158 916 Q HN 0.563 nan 8.270 nan 0.000 0.490 917 L N 1.590 122.759 121.223 -0.089 0.000 2.012 917 L HA -0.144 4.188 4.340 -0.013 0.000 0.210 917 L C -0.694 176.109 176.870 -0.111 0.000 1.073 917 L CA 1.805 56.562 54.840 -0.137 0.000 0.748 917 L CB -1.136 40.850 42.059 -0.120 0.000 0.891 917 L HN 0.118 nan 8.230 nan 0.000 0.431 918 P HA -0.216 nan 4.420 nan 0.000 0.215 918 P C 1.364 178.637 177.300 -0.046 0.000 1.153 918 P CA 1.371 64.445 63.100 -0.043 0.000 0.853 918 P CB -0.063 31.621 31.700 -0.028 0.000 0.788 919 K N -0.073 120.297 120.400 -0.050 0.000 2.063 919 K HA -0.143 4.169 4.320 -0.013 0.000 0.208 919 K C 2.014 178.558 176.600 -0.094 0.000 1.048 919 K CA 1.430 57.684 56.287 -0.054 0.000 0.928 919 K CB -0.596 31.885 32.500 -0.031 0.000 0.713 919 K HN 0.076 nan 8.250 nan 0.000 0.442 920 I N 1.119 121.609 120.570 -0.133 0.000 2.142 920 I HA -0.303 3.859 4.170 -0.013 0.000 0.240 920 I C 2.350 178.413 176.117 -0.090 0.000 1.078 920 I CA 1.045 62.240 61.300 -0.175 0.000 1.343 920 I CB -0.191 37.664 38.000 -0.241 0.000 1.046 920 I HN 0.174 nan 8.210 nan 0.000 0.405 921 L N 0.512 121.698 121.223 -0.060 0.000 2.083 921 L HA -0.201 4.131 4.340 -0.013 0.000 0.209 921 L C 2.607 179.471 176.870 -0.011 0.000 1.083 921 L CA 1.261 56.100 54.840 -0.001 0.000 0.752 921 L CB -0.545 41.523 42.059 0.016 0.000 0.899 921 L HN 0.255 nan 8.230 nan 0.000 0.433 922 A N -0.508 122.295 122.820 -0.028 0.000 2.209 922 A HA 0.124 4.436 4.320 -0.013 0.000 0.212 922 A C 1.731 179.293 177.584 -0.037 0.000 1.158 922 A CA 0.853 52.875 52.037 -0.026 0.000 0.742 922 A CB -0.680 18.305 19.000 -0.026 0.000 0.790 922 A HN 0.561 nan 8.150 nan 0.000 0.472 923 G N -1.667 107.100 108.800 -0.054 0.000 2.160 923 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.251 923 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.251 923 G C 0.316 175.170 174.900 -0.076 0.000 1.008 923 G CA 0.488 45.546 45.100 -0.069 0.000 0.724 923 G HN 0.278 nan 8.290 nan 0.000 0.514 924 M N 0.535 120.088 119.600 -0.078 0.000 3.057 924 M HA 0.395 4.867 4.480 -0.013 0.000 0.246 924 M C 0.773 177.020 176.300 -0.089 0.000 1.289 924 M CA -0.115 55.145 55.300 -0.067 0.000 1.161 924 M CB -0.893 31.680 32.600 -0.045 0.000 1.302 924 M HN 0.725 nan 8.290 nan 0.000 0.483 925 V N -2.190 117.643 119.914 -0.135 0.000 3.181 925 V HA 0.630 4.742 4.120 -0.013 0.000 0.308 925 V C -0.646 175.365 176.094 -0.139 0.000 1.214 925 V CA -1.301 60.895 62.300 -0.174 0.000 1.053 925 V CB 2.894 34.455 31.823 -0.437 0.000 1.069 925 V HN 0.292 nan 8.190 nan 0.000 0.441 926 K N 2.229 122.566 120.400 -0.106 0.000 2.354 926 K HA 0.559 4.871 4.320 -0.013 0.000 0.257 926 K C -2.767 173.768 176.600 -0.108 0.000 1.062 926 K CA -1.922 54.310 56.287 -0.092 0.000 0.971 926 K CB 1.370 33.839 32.500 -0.052 0.000 1.305 926 K HN 0.577 nan 8.250 nan 0.000 0.449 927 P HA 0.029 nan 4.420 nan 0.000 0.271 927 P C -0.790 176.407 177.300 -0.172 0.000 1.216 927 P CA -0.030 62.898 63.100 -0.286 0.000 0.771 927 P CB 0.595 31.892 31.700 -0.671 0.000 0.864 928 L N 3.839 125.031 121.223 -0.053 0.000 2.292 928 L HA 0.436 4.768 4.340 -0.013 0.000 0.284 928 L C 0.236 177.018 176.870 -0.147 0.000 1.065 928 L CA -0.536 54.250 54.840 -0.090 0.000 0.806 928 L CB 0.389 42.404 42.059 -0.073 0.000 1.175 928 L HN 0.199 nan 8.230 nan 0.000 0.431 929 L N 1.984 123.079 121.223 -0.214 0.000 2.342 929 L HA 0.380 4.712 4.340 -0.013 0.000 0.271 929 L C 0.071 176.715 176.870 -0.376 0.000 1.008 929 L CA -0.477 54.239 54.840 -0.205 0.000 0.818 929 L CB 2.082 44.105 42.059 -0.060 0.000 1.296 929 L HN 0.465 nan 8.230 nan 0.000 0.427 930 F N -0.674 119.153 119.950 -0.205 0.000 2.473 930 F HA 0.100 4.619 4.527 -0.013 0.000 0.294 930 F C 0.893 176.365 175.800 -0.547 0.000 1.103 930 F CA 0.111 57.863 58.000 -0.414 0.000 1.442 930 F CB 0.111 38.715 39.000 -0.660 0.000 1.097 930 F HN 0.472 nan 8.300 nan 0.000 0.547 931 H N 0.000 119.168 119.070 0.163 0.000 2.539 931 H HA 0.000 4.548 4.556 -0.013 0.000 0.296 931 H CA 0.000 56.130 56.048 0.137 0.000 1.023 931 H CB 0.000 29.846 29.762 0.140 0.000 1.292 931 H HN 0.000 nan 8.280 nan 0.000 0.496