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 2aa5_1_B DATA FIRST_RESID 723 DATA SEQUENCE LVPQLSTISR ALTPSPVMVL ENIEPEIVYA GYDSSKPDTA ENLLSTLNRL DATA SEQUENCE AGKQMIQVVK WAKVLPGFKN LPLEDQITLI QYSWMSLSSF ALSWRSYKHT DATA SEQUENCE NSQFLYFAPD LVFNEEKMHQ SAMYELCQGM HQISLQFVRL QLTFEEYTIM DATA SEQUENCE KVLLLLSTIP KDGLKSQAAF EEMRTNYIKE LRKMVXXXXX NSGQSWQRFY DATA SEQUENCE QLTKLLDSMH DLVSDLLEFC FYTFRESHAL KVEFPAMLVE IISDQLPKVE DATA SEQUENCE SGNAKPLYFH 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 723 L HA 0.000 nan 4.340 nan 0.000 0.249 723 L C 0.000 176.869 176.870 -0.002 0.000 1.165 723 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 723 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 724 V N 3.004 122.917 119.914 -0.002 0.000 2.368 724 V HA 0.525 4.757 4.120 0.188 0.000 0.266 724 V C -2.124 173.968 176.094 -0.003 0.000 1.045 724 V CA -1.425 60.874 62.300 -0.002 0.000 0.899 724 V CB 0.645 32.467 31.823 -0.002 0.000 1.006 724 V HN 0.545 nan 8.190 nan 0.000 0.470 725 P HA 0.121 nan 4.420 nan 0.000 0.266 725 P C 0.516 177.814 177.300 -0.004 0.000 1.215 725 P CA -0.071 63.027 63.100 -0.004 0.000 0.763 725 P CB 0.607 32.305 31.700 -0.004 0.000 0.806 726 Q N 2.228 122.025 119.800 -0.005 0.000 2.163 726 Q HA 0.017 4.469 4.340 0.188 0.000 0.198 726 Q C 1.119 177.115 176.000 -0.006 0.000 0.954 726 Q CA 0.679 56.479 55.803 -0.005 0.000 0.851 726 Q CB -0.647 28.087 28.738 -0.005 0.000 0.928 726 Q HN 0.460 nan 8.270 nan 0.000 0.459 727 L N 1.907 123.126 121.223 -0.007 0.000 2.536 727 L HA 0.271 4.724 4.340 0.188 0.000 0.282 727 L C 0.628 177.494 176.870 -0.007 0.000 1.174 727 L CA 0.089 54.925 54.840 -0.008 0.000 0.989 727 L CB -0.811 41.243 42.059 -0.008 0.000 1.311 727 L HN 0.060 nan 8.230 nan 0.000 0.455 728 S N 1.958 117.654 115.700 -0.007 0.000 2.481 728 S HA 0.181 4.763 4.470 0.188 0.000 0.282 728 S C 1.597 176.193 174.600 -0.007 0.000 1.243 728 S CA 0.316 58.513 58.200 -0.006 0.000 1.078 728 S CB 0.233 63.430 63.200 -0.006 0.000 0.916 728 S HN 0.804 nan 8.310 nan 0.000 0.495 729 T N 6.137 120.687 114.554 -0.007 0.000 2.951 729 T HA -0.037 4.425 4.350 0.188 0.000 0.268 729 T C 1.611 176.307 174.700 -0.007 0.000 1.073 729 T CA 0.796 62.891 62.100 -0.007 0.000 1.134 729 T CB -0.137 68.727 68.868 -0.007 0.000 0.884 729 T HN 0.782 nan 8.240 nan 0.000 0.479 730 I N 0.396 120.963 120.570 -0.006 0.000 2.333 730 I HA -0.059 4.223 4.170 0.188 0.000 0.246 730 I C 2.393 178.507 176.117 -0.005 0.000 1.106 730 I CA 1.183 62.480 61.300 -0.005 0.000 1.411 730 I CB -0.446 37.552 38.000 -0.003 0.000 1.082 730 I HN 0.175 nan 8.210 nan 0.000 0.420 731 S N 0.881 116.578 115.700 -0.005 0.000 2.402 731 S HA -0.170 4.412 4.470 0.188 0.000 0.229 731 S C 2.487 177.082 174.600 -0.008 0.000 1.021 731 S CA 1.672 59.868 58.200 -0.006 0.000 0.974 731 S CB -0.418 62.779 63.200 -0.005 0.000 0.800 731 S HN 0.660 nan 8.310 nan 0.000 0.484 732 R N 0.657 121.151 120.500 -0.010 0.000 2.075 732 R HA 0.351 4.804 4.340 0.188 0.000 0.232 732 R C 2.460 178.752 176.300 -0.013 0.000 1.126 732 R CA 1.728 57.820 56.100 -0.013 0.000 0.963 732 R CB -1.616 28.676 30.300 -0.014 0.000 0.858 732 R HN 0.606 nan 8.270 nan 0.000 0.435 733 A N -0.297 122.517 122.820 -0.011 0.000 2.072 733 A HA 0.298 4.731 4.320 0.188 0.000 0.216 733 A C 2.078 179.657 177.584 -0.008 0.000 1.156 733 A CA 1.083 53.114 52.037 -0.010 0.000 0.701 733 A CB 0.014 19.008 19.000 -0.009 0.000 0.816 733 A HN 0.379 nan 8.150 nan 0.000 0.458 734 L N -0.368 120.852 121.223 -0.006 0.000 2.558 734 L HA 0.175 4.627 4.340 0.188 0.000 0.225 734 L C 0.583 177.451 176.870 -0.003 0.000 1.128 734 L CA 0.784 55.622 54.840 -0.003 0.000 0.868 734 L CB -0.342 41.716 42.059 -0.002 0.000 1.006 734 L HN 0.129 nan 8.230 nan 0.000 0.454 735 T N 1.841 116.391 114.554 -0.006 0.000 2.919 735 T HA 0.236 4.699 4.350 0.188 0.000 0.302 735 T C -2.181 172.515 174.700 -0.006 0.000 1.031 735 T CA -0.716 61.380 62.100 -0.006 0.000 1.127 735 T CB 0.651 69.512 68.868 -0.012 0.000 0.952 735 T HN 0.055 nan 8.240 nan 0.000 0.540 736 P HA 0.173 nan 4.420 nan 0.000 0.268 736 P C -0.264 177.034 177.300 -0.004 0.000 1.205 736 P CA -0.472 62.630 63.100 0.003 0.000 0.771 736 P CB 0.352 32.059 31.700 0.012 0.000 0.858 737 S N 3.095 118.794 115.700 -0.002 0.000 2.579 737 S HA 0.146 4.729 4.470 0.188 0.000 0.275 737 S C -1.665 172.930 174.600 -0.009 0.000 1.345 737 S CA -0.748 57.444 58.200 -0.013 0.000 1.031 737 S CB 0.102 63.296 63.200 -0.009 0.000 0.892 737 S HN 0.251 nan 8.310 nan 0.000 0.529 738 P HA -0.131 nan 4.420 nan 0.000 0.216 738 P C 1.495 178.815 177.300 0.033 0.000 1.154 738 P CA 0.866 63.953 63.100 -0.021 0.000 0.865 738 P CB -0.156 31.476 31.700 -0.113 0.000 0.789 739 V N -1.652 118.276 119.914 0.023 0.000 2.490 739 V HA -0.308 3.924 4.120 0.188 0.000 0.250 739 V C 2.881 179.013 176.094 0.063 0.000 1.061 739 V CA 2.790 65.113 62.300 0.037 0.000 1.064 739 V CB -1.873 29.964 31.823 0.023 0.000 0.670 739 V HN 0.132 nan 8.190 nan 0.000 0.461 740 M N -0.654 118.979 119.600 0.055 0.000 2.200 740 M HA -0.026 4.567 4.480 0.188 0.000 0.265 740 M C 2.354 178.701 176.300 0.077 0.000 1.066 740 M CA 2.156 57.498 55.300 0.070 0.000 1.127 740 M CB -1.445 31.182 32.600 0.046 0.000 1.379 740 M HN 0.248 nan 8.290 nan 0.000 0.420 741 V N 0.571 120.519 119.914 0.058 0.000 2.427 741 V HA -0.228 4.004 4.120 0.188 0.000 0.248 741 V C 2.520 178.660 176.094 0.077 0.000 1.051 741 V CA 1.799 64.132 62.300 0.055 0.000 1.048 741 V CB -0.903 30.938 31.823 0.029 0.000 0.666 741 V HN 0.763 nan 8.190 nan 0.000 0.456 742 L N 0.002 121.277 121.223 0.087 0.000 2.056 742 L HA -0.190 4.262 4.340 0.188 0.000 0.207 742 L C 2.594 179.580 176.870 0.194 0.000 1.078 742 L CA 2.029 56.938 54.840 0.116 0.000 0.749 742 L CB -0.567 41.534 42.059 0.070 0.000 0.901 742 L HN 0.435 nan 8.230 nan 0.000 0.433 743 E N 0.330 120.663 120.200 0.222 0.000 2.150 743 E HA -0.203 4.259 4.350 0.188 0.000 0.193 743 E C 1.804 178.551 176.600 0.244 0.000 0.985 743 E CA 1.068 57.687 56.400 0.364 0.000 0.814 743 E CB 0.169 30.081 29.700 0.354 0.000 0.752 743 E HN 0.472 nan 8.360 nan 0.000 0.466 744 N N 0.948 119.749 118.700 0.168 0.000 2.250 744 N HA -0.090 4.763 4.740 0.188 0.000 0.181 744 N C 2.087 177.685 175.510 0.147 0.000 1.017 744 N CA 1.334 54.462 53.050 0.130 0.000 0.866 744 N CB -0.147 38.394 38.487 0.090 0.000 0.985 744 N HN 0.490 nan 8.380 nan 0.000 0.429 745 I N -0.808 119.862 120.570 0.166 0.000 3.578 745 I HA 0.139 4.422 4.170 0.188 0.000 0.295 745 I C 0.408 176.731 176.117 0.344 0.000 1.280 745 I CA -0.079 61.340 61.300 0.199 0.000 1.347 745 I CB -0.244 37.819 38.000 0.106 0.000 1.051 745 I HN -0.240 nan 8.210 nan 0.000 0.460 746 E N 3.907 124.310 120.200 0.338 0.000 2.480 746 E HA 0.146 4.609 4.350 0.188 0.000 0.258 746 E C -2.147 174.584 176.600 0.219 0.000 0.984 746 E CA -1.450 55.132 56.400 0.303 0.000 0.930 746 E CB 0.170 30.071 29.700 0.335 0.000 0.936 746 E HN 0.262 nan 8.360 nan 0.000 0.466 747 P HA 0.037 nan 4.420 nan 0.000 0.269 747 P C -0.695 176.682 177.300 0.128 0.000 1.215 747 P CA 0.009 63.187 63.100 0.130 0.000 0.780 747 P CB 0.561 32.309 31.700 0.079 0.000 0.898 748 E N 1.077 121.353 120.200 0.127 0.000 2.371 748 E HA 0.166 4.628 4.350 0.188 0.000 0.257 748 E C 0.315 176.989 176.600 0.123 0.000 1.134 748 E CA -0.679 55.798 56.400 0.128 0.000 0.919 748 E CB 0.414 30.191 29.700 0.128 0.000 1.025 748 E HN 0.326 nan 8.360 nan 0.000 0.438 749 I N 1.769 122.409 120.570 0.115 0.000 2.815 749 I HA -0.055 4.228 4.170 0.188 0.000 0.291 749 I C 0.238 176.391 176.117 0.061 0.000 1.209 749 I CA 0.386 61.728 61.300 0.070 0.000 1.431 749 I CB -0.080 37.921 38.000 0.002 0.000 1.351 749 I HN 0.176 nan 8.210 nan 0.000 0.585 750 V N 7.258 127.195 119.914 0.038 0.000 2.532 750 V HA 0.279 4.511 4.120 0.188 0.000 0.295 750 V C -0.328 175.759 176.094 -0.011 0.000 1.041 750 V CA -0.580 61.772 62.300 0.086 0.000 0.926 750 V CB 1.507 33.389 31.823 0.099 0.000 0.992 750 V HN 0.400 nan 8.190 nan 0.000 0.457 751 Y N 1.722 122.058 120.300 0.059 0.000 2.334 751 Y HA 0.487 5.150 4.550 0.188 0.000 0.328 751 Y C 1.162 177.093 175.900 0.052 0.000 1.130 751 Y CA 0.039 58.167 58.100 0.046 0.000 1.163 751 Y CB 1.736 40.220 38.460 0.040 0.000 1.207 751 Y HN 0.689 nan 8.280 nan 0.000 0.471 752 A N 2.285 125.205 122.820 0.167 0.000 1.930 752 A HA 0.258 4.690 4.320 0.188 0.000 0.215 752 A C 1.710 179.386 177.584 0.153 0.000 1.176 752 A CA 0.992 53.108 52.037 0.133 0.000 0.632 752 A CB -0.975 18.084 19.000 0.098 0.000 0.819 752 A HN 1.475 nan 8.150 nan 0.000 0.445 753 G N -2.120 106.792 108.800 0.187 0.000 2.204 753 G HA2 -0.271 3.801 3.960 0.188 0.000 0.244 753 G HA3 -0.271 3.801 3.960 0.188 0.000 0.244 753 G C -0.063 174.916 174.900 0.132 0.000 1.062 753 G CA 0.127 45.305 45.100 0.131 0.000 0.798 753 G HN 1.035 nan 8.290 nan 0.000 0.496 754 Y N 1.393 121.717 120.300 0.040 0.000 2.526 754 Y HA 0.462 5.126 4.550 0.190 0.000 0.330 754 Y C 0.173 176.079 175.900 0.010 0.000 1.156 754 Y CA -0.509 57.602 58.100 0.018 0.000 1.419 754 Y CB 1.111 39.580 38.460 0.016 0.000 1.250 754 Y HN 0.188 nan 8.280 nan 0.000 0.540 755 D N 3.910 123.952 120.400 -0.598 0.000 2.460 755 D HA 0.114 4.866 4.640 0.188 0.000 0.232 755 D C 0.724 176.505 176.300 -0.865 0.000 1.079 755 D CA 0.046 53.729 54.000 -0.528 0.000 0.864 755 D CB 0.934 41.581 40.800 -0.255 0.000 1.048 755 D HN 0.639 nan 8.370 nan 0.000 0.523 756 S N 1.882 117.091 115.700 -0.818 0.000 2.440 756 S HA -0.225 4.357 4.470 0.188 0.000 0.238 756 S C 1.849 176.298 174.600 -0.252 0.000 1.010 756 S CA 1.203 59.071 58.200 -0.553 0.000 0.972 756 S CB -0.448 62.631 63.200 -0.202 0.000 0.774 756 S HN 0.421 nan 8.310 nan 0.000 0.501 757 S N 1.325 116.898 115.700 -0.211 0.000 2.442 757 S HA 0.008 4.591 4.470 0.188 0.000 0.236 757 S C 0.682 175.227 174.600 -0.092 0.000 1.007 757 S CA 0.187 58.317 58.200 -0.117 0.000 0.965 757 S CB -0.577 62.566 63.200 -0.095 0.000 0.773 757 S HN 0.552 nan 8.310 nan 0.000 0.504 758 K N 3.206 123.536 120.400 -0.116 0.000 2.298 758 K HA 0.294 4.726 4.320 0.188 0.000 0.280 758 K C -2.547 174.044 176.600 -0.014 0.000 1.032 758 K CA -2.004 54.251 56.287 -0.055 0.000 0.958 758 K CB 0.272 32.745 32.500 -0.044 0.000 0.978 758 K HN 0.264 nan 8.250 nan 0.000 0.472 759 P HA -0.046 nan 4.420 nan 0.000 0.265 759 P C -0.820 176.497 177.300 0.029 0.000 1.193 759 P CA 0.013 63.119 63.100 0.009 0.000 0.765 759 P CB 0.497 32.199 31.700 0.004 0.000 0.823 760 D N 2.094 122.508 120.400 0.024 0.000 2.671 760 D HA 0.066 4.819 4.640 0.188 0.000 0.228 760 D C 0.888 177.185 176.300 -0.005 0.000 1.102 760 D CA 0.456 54.462 54.000 0.010 0.000 1.044 760 D CB -0.304 40.478 40.800 -0.031 0.000 1.113 760 D HN 0.388 nan 8.370 nan 0.000 0.480 761 T N -3.676 110.887 114.554 0.016 0.000 2.944 761 T HA 0.564 5.026 4.350 0.188 0.000 0.284 761 T C 1.518 176.241 174.700 0.037 0.000 1.010 761 T CA -0.679 61.435 62.100 0.023 0.000 1.025 761 T CB 2.095 70.979 68.868 0.027 0.000 1.079 761 T HN -0.002 nan 8.240 nan 0.000 0.516 762 A N 0.764 123.620 122.820 0.059 0.000 1.908 762 A HA -0.134 4.298 4.320 0.188 0.000 0.218 762 A C 2.238 179.873 177.584 0.085 0.000 1.181 762 A CA 1.943 54.034 52.037 0.091 0.000 0.627 762 A CB -1.181 17.898 19.000 0.131 0.000 0.818 762 A HN 1.041 nan 8.150 nan 0.000 0.445 763 E N -0.226 120.016 120.200 0.069 0.000 2.118 763 E HA -0.235 4.228 4.350 0.188 0.000 0.195 763 E C 1.445 178.072 176.600 0.044 0.000 0.992 763 E CA 1.437 57.871 56.400 0.057 0.000 0.804 763 E CB -0.456 29.271 29.700 0.046 0.000 0.741 763 E HN 0.586 nan 8.360 nan 0.000 0.458 764 N N 0.841 119.568 118.700 0.046 0.000 2.290 764 N HA -0.005 4.847 4.740 0.188 0.000 0.179 764 N C 2.109 177.656 175.510 0.062 0.000 1.016 764 N CA 0.796 53.876 53.050 0.050 0.000 0.871 764 N CB -0.102 38.419 38.487 0.055 0.000 0.987 764 N HN 0.241 nan 8.380 nan 0.000 0.431 765 L N 0.909 122.167 121.223 0.057 0.000 2.056 765 L HA -0.047 4.406 4.340 0.188 0.000 0.207 765 L C 2.274 179.161 176.870 0.028 0.000 1.078 765 L CA 0.793 55.664 54.840 0.051 0.000 0.749 765 L CB -0.422 41.655 42.059 0.030 0.000 0.901 765 L HN 0.076 nan 8.230 nan 0.000 0.433 766 L N -1.089 120.155 121.223 0.035 0.000 2.056 766 L HA -0.171 4.282 4.340 0.188 0.000 0.207 766 L C 2.703 179.529 176.870 -0.073 0.000 1.078 766 L CA 0.992 55.835 54.840 0.005 0.000 0.749 766 L CB -0.476 41.630 42.059 0.078 0.000 0.901 766 L HN 0.188 nan 8.230 nan 0.000 0.433 767 S N -0.822 114.847 115.700 -0.050 0.000 2.368 767 S HA -0.163 4.420 4.470 0.188 0.000 0.224 767 S C 2.019 176.591 174.600 -0.046 0.000 1.029 767 S CA 1.791 59.946 58.200 -0.075 0.000 0.988 767 S CB -0.295 62.893 63.200 -0.021 0.000 0.838 767 S HN 0.423 nan 8.310 nan 0.000 0.462 768 T N 2.959 117.512 114.554 -0.002 0.000 2.746 768 T HA 0.048 4.511 4.350 0.188 0.000 0.267 768 T C 1.750 176.431 174.700 -0.031 0.000 1.039 768 T CA 0.890 63.004 62.100 0.024 0.000 1.142 768 T CB -0.422 68.508 68.868 0.104 0.000 0.866 768 T HN 0.235 nan 8.240 nan 0.000 0.444 769 L N 1.088 122.252 121.223 -0.099 0.000 2.046 769 L HA -0.135 4.317 4.340 0.188 0.000 0.208 769 L C 2.603 179.433 176.870 -0.066 0.000 1.077 769 L CA 1.015 55.753 54.840 -0.169 0.000 0.747 769 L CB -0.607 41.286 42.059 -0.276 0.000 0.896 769 L HN 0.211 nan 8.230 nan 0.000 0.432 770 N N 0.331 118.978 118.700 -0.087 0.000 2.120 770 N HA -0.191 4.661 4.740 0.188 0.000 0.188 770 N C 2.162 177.675 175.510 0.004 0.000 1.024 770 N CA 1.871 54.876 53.050 -0.076 0.000 0.852 770 N CB -0.385 37.912 38.487 -0.316 0.000 1.003 770 N HN 0.322 nan 8.380 nan 0.000 0.424 771 R N 1.084 121.584 120.500 0.000 0.000 2.081 771 R HA 0.003 4.456 4.340 0.188 0.000 0.235 771 R C 2.256 178.592 176.300 0.060 0.000 1.131 771 R CA 1.408 57.531 56.100 0.038 0.000 0.960 771 R CB -1.503 28.821 30.300 0.039 0.000 0.856 771 R HN 0.266 nan 8.270 nan 0.000 0.436 772 L N 0.269 121.524 121.223 0.054 0.000 2.017 772 L HA 0.035 4.488 4.340 0.188 0.000 0.208 772 L C 2.799 179.730 176.870 0.101 0.000 1.073 772 L CA 2.356 57.241 54.840 0.074 0.000 0.745 772 L CB -0.878 41.213 42.059 0.053 0.000 0.894 772 L HN 0.431 nan 8.230 nan 0.000 0.432 773 A N -0.341 122.551 122.820 0.119 0.000 1.917 773 A HA -0.152 4.280 4.320 0.188 0.000 0.219 773 A C 2.362 180.038 177.584 0.153 0.000 1.182 773 A CA 1.857 54.006 52.037 0.187 0.000 0.633 773 A CB -1.727 17.439 19.000 0.277 0.000 0.819 773 A HN 0.574 nan 8.150 nan 0.000 0.448 774 G N -0.465 108.402 108.800 0.111 0.000 2.418 774 G HA2 -0.238 3.834 3.960 0.188 0.000 0.217 774 G HA3 -0.238 3.834 3.960 0.188 0.000 0.217 774 G C 1.676 176.626 174.900 0.083 0.000 1.158 774 G CA 1.129 46.278 45.100 0.081 0.000 0.771 774 G HN 0.605 nan 8.290 nan 0.000 0.545 775 K N 0.029 120.483 120.400 0.090 0.000 2.097 775 K HA -0.029 4.404 4.320 0.188 0.000 0.205 775 K C 2.704 179.363 176.600 0.097 0.000 1.050 775 K CA 1.055 57.397 56.287 0.091 0.000 0.938 775 K CB -0.130 32.428 32.500 0.098 0.000 0.718 775 K HN 0.357 nan 8.250 nan 0.000 0.442 776 Q N -0.053 119.810 119.800 0.106 0.000 2.079 776 Q HA -0.055 4.398 4.340 0.188 0.000 0.200 776 Q C 2.070 178.130 176.000 0.100 0.000 0.974 776 Q CA 1.056 56.920 55.803 0.102 0.000 0.840 776 Q CB 0.014 28.820 28.738 0.113 0.000 0.898 776 Q HN 0.226 nan 8.270 nan 0.000 0.430 777 M N 0.115 119.784 119.600 0.115 0.000 2.213 777 M HA -0.110 4.483 4.480 0.188 0.000 0.263 777 M C 2.068 178.426 176.300 0.097 0.000 1.062 777 M CA 1.270 56.637 55.300 0.111 0.000 1.105 777 M CB -0.680 31.975 32.600 0.093 0.000 1.385 777 M HN 0.257 nan 8.290 nan 0.000 0.417 778 I N -0.008 120.614 120.570 0.087 0.000 2.226 778 I HA -0.316 3.967 4.170 0.188 0.000 0.245 778 I C 2.507 178.686 176.117 0.104 0.000 1.100 778 I CA 1.095 62.447 61.300 0.087 0.000 1.374 778 I CB -0.360 37.687 38.000 0.078 0.000 1.057 778 I HN 0.308 nan 8.210 nan 0.000 0.413 779 Q N 0.159 120.021 119.800 0.104 0.000 2.119 779 Q HA -0.097 4.355 4.340 0.188 0.000 0.201 779 Q C 2.505 178.590 176.000 0.142 0.000 0.972 779 Q CA 1.164 57.037 55.803 0.116 0.000 0.847 779 Q CB -0.705 28.092 28.738 0.098 0.000 0.903 779 Q HN 0.376 nan 8.270 nan 0.000 0.433 780 V N 0.647 120.627 119.914 0.110 0.000 2.282 780 V HA -0.238 3.995 4.120 0.188 0.000 0.249 780 V C 2.485 178.741 176.094 0.269 0.000 1.057 780 V CA 1.564 63.943 62.300 0.132 0.000 1.032 780 V CB -0.679 31.192 31.823 0.081 0.000 0.645 780 V HN 0.109 nan 8.190 nan 0.000 0.447 781 V N -0.389 119.642 119.914 0.195 0.000 2.392 781 V HA -0.297 3.935 4.120 0.188 0.000 0.249 781 V C 2.392 178.597 176.094 0.185 0.000 1.059 781 V CA 2.126 64.537 62.300 0.185 0.000 1.051 781 V CB -0.706 31.200 31.823 0.138 0.000 0.658 781 V HN 0.568 nan 8.190 nan 0.000 0.455 782 K N -1.434 119.076 120.400 0.182 0.000 2.103 782 K HA -0.209 4.224 4.320 0.188 0.000 0.204 782 K C 1.933 178.650 176.600 0.194 0.000 1.052 782 K CA 1.665 58.049 56.287 0.162 0.000 0.945 782 K CB -0.273 32.315 32.500 0.145 0.000 0.722 782 K HN 0.635 nan 8.250 nan 0.000 0.443 783 W N 1.804 123.117 121.300 0.022 0.000 2.358 783 W HA -0.199 4.575 4.660 0.190 0.000 0.303 783 W C 2.096 178.588 176.519 -0.046 0.000 1.208 783 W CA 1.976 59.317 57.345 -0.008 0.000 1.274 783 W CB -0.284 29.161 29.460 -0.024 0.000 1.138 783 W HN 0.045 nan 8.180 nan 0.000 0.515 784 A N 0.795 123.643 122.820 0.047 0.000 1.902 784 A HA -0.215 4.217 4.320 0.188 0.000 0.217 784 A C 1.990 179.540 177.584 -0.057 0.000 1.181 784 A CA 2.015 53.882 52.037 -0.283 0.000 0.623 784 A CB -0.748 18.200 19.000 -0.087 0.000 0.818 784 A HN 0.389 nan 8.150 nan 0.000 0.443 785 K N -0.313 120.127 120.400 0.066 0.000 2.020 785 K HA -0.143 4.290 4.320 0.188 0.000 0.212 785 K C 1.518 178.136 176.600 0.030 0.000 1.050 785 K CA 1.925 58.267 56.287 0.091 0.000 0.929 785 K CB -0.552 31.997 32.500 0.082 0.000 0.714 785 K HN 0.563 nan 8.250 nan 0.000 0.443 786 V N -0.049 119.844 119.914 -0.035 0.000 3.415 786 V HA 0.167 4.399 4.120 0.188 0.000 0.325 786 V C 0.176 176.182 176.094 -0.146 0.000 1.313 786 V CA -0.370 61.897 62.300 -0.055 0.000 1.228 786 V CB -0.559 31.250 31.823 -0.023 0.000 1.131 786 V HN 0.048 nan 8.190 nan 0.000 0.433 787 L N 3.030 124.103 121.223 -0.250 0.000 2.325 787 L HA 0.586 5.039 4.340 0.188 0.000 0.284 787 L C -2.361 174.455 176.870 -0.091 0.000 1.089 787 L CA -2.079 52.535 54.840 -0.377 0.000 0.836 787 L CB 0.418 41.986 42.059 -0.817 0.000 1.184 787 L HN 0.095 nan 8.230 nan 0.000 0.444 788 P HA 0.128 nan 4.420 nan 0.000 0.255 788 P C 0.748 178.137 177.300 0.148 0.000 1.161 788 P CA 1.280 64.415 63.100 0.058 0.000 0.768 788 P CB 0.335 32.066 31.700 0.051 0.000 0.746 789 G N 2.893 111.754 108.800 0.103 0.000 2.284 789 G HA2 -0.373 3.700 3.960 0.188 0.000 0.230 789 G HA3 -0.373 3.700 3.960 0.188 0.000 0.230 789 G C 0.894 175.881 174.900 0.144 0.000 1.021 789 G CA 0.049 45.221 45.100 0.121 0.000 0.619 789 G HN 0.462 nan 8.290 nan 0.000 0.510 790 F N 2.732 122.672 119.950 -0.017 0.000 2.293 790 F HA 0.222 4.861 4.527 0.188 0.000 0.300 790 F C 2.822 178.609 175.800 -0.022 0.000 1.086 790 F CA 2.877 60.853 58.000 -0.040 0.000 1.375 790 F CB -0.239 38.690 39.000 -0.120 0.000 1.045 790 F HN 0.433 nan 8.300 nan 0.000 0.516 791 K N 0.308 120.716 120.400 0.013 0.000 2.288 791 K HA -0.032 4.400 4.320 0.188 0.000 0.201 791 K C 1.669 178.225 176.600 -0.074 0.000 1.048 791 K CA 1.235 57.494 56.287 -0.048 0.000 0.956 791 K CB -2.330 30.171 32.500 0.002 0.000 0.746 791 K HN 0.541 nan 8.250 nan 0.000 0.461 792 N N 0.707 119.375 118.700 -0.054 0.000 2.512 792 N HA 0.192 5.045 4.740 0.188 0.000 0.183 792 N C 0.871 176.338 175.510 -0.071 0.000 1.073 792 N CA 0.865 53.887 53.050 -0.047 0.000 0.911 792 N CB -0.410 38.065 38.487 -0.021 0.000 0.964 792 N HN 0.509 nan 8.380 nan 0.000 0.447 793 L N 0.068 121.210 121.223 -0.136 0.000 2.357 793 L HA 0.416 4.868 4.340 0.188 0.000 0.273 793 L C -2.153 174.621 176.870 -0.159 0.000 1.080 793 L CA -1.921 52.830 54.840 -0.149 0.000 0.803 793 L CB 1.441 43.361 42.059 -0.231 0.000 1.174 793 L HN 0.055 nan 8.230 nan 0.000 0.443 794 P HA -0.107 nan 4.420 nan 0.000 0.271 794 P C 0.425 177.654 177.300 -0.119 0.000 1.233 794 P CA -0.215 62.829 63.100 -0.093 0.000 0.795 794 P CB 0.556 32.214 31.700 -0.070 0.000 0.936 795 L N 1.458 122.632 121.223 -0.082 0.000 2.179 795 L HA -0.073 4.379 4.340 0.188 0.000 0.208 795 L C 2.450 179.285 176.870 -0.058 0.000 1.096 795 L CA 2.316 57.114 54.840 -0.070 0.000 0.779 795 L CB -1.652 40.385 42.059 -0.038 0.000 0.922 795 L HN 0.435 nan 8.230 nan 0.000 0.443 796 E N -0.547 119.622 120.200 -0.053 0.000 2.077 796 E HA -0.246 4.216 4.350 0.188 0.000 0.193 796 E C 1.813 178.379 176.600 -0.056 0.000 0.989 796 E CA 1.656 58.031 56.400 -0.041 0.000 0.800 796 E CB -0.952 28.724 29.700 -0.041 0.000 0.746 796 E HN 0.628 nan 8.360 nan 0.000 0.452 797 D N 0.053 120.398 120.400 -0.091 0.000 2.178 797 D HA -0.110 4.642 4.640 0.188 0.000 0.202 797 D C 2.130 178.370 176.300 -0.099 0.000 0.974 797 D CA 1.203 55.135 54.000 -0.114 0.000 0.841 797 D CB -0.312 40.412 40.800 -0.126 0.000 0.953 797 D HN 0.582 nan 8.370 nan 0.000 0.478 798 Q N 0.132 119.835 119.800 -0.163 0.000 2.050 798 Q HA -0.077 4.375 4.340 0.188 0.000 0.202 798 Q C 2.465 178.537 176.000 0.120 0.000 0.980 798 Q CA 0.833 56.538 55.803 -0.163 0.000 0.840 798 Q CB -0.024 28.555 28.738 -0.265 0.000 0.898 798 Q HN 0.324 nan 8.270 nan 0.000 0.424 799 I N 0.227 120.838 120.570 0.069 0.000 2.127 799 I HA -0.298 3.984 4.170 0.188 0.000 0.241 799 I C 2.282 178.480 176.117 0.135 0.000 1.075 799 I CA 1.324 62.687 61.300 0.106 0.000 1.334 799 I CB -0.544 37.494 38.000 0.063 0.000 1.040 799 I HN 0.222 nan 8.210 nan 0.000 0.405 800 T N 1.491 116.097 114.554 0.087 0.000 2.699 800 T HA -0.175 4.287 4.350 0.188 0.000 0.268 800 T C 1.947 176.721 174.700 0.124 0.000 1.036 800 T CA 1.395 63.550 62.100 0.090 0.000 1.147 800 T CB -0.369 68.443 68.868 -0.093 0.000 0.862 800 T HN 0.242 nan 8.240 nan 0.000 0.446 801 L N -0.006 121.282 121.223 0.108 0.000 2.046 801 L HA -0.030 4.422 4.340 0.188 0.000 0.208 801 L C 2.482 179.529 176.870 0.296 0.000 1.077 801 L CA 1.194 56.150 54.840 0.193 0.000 0.747 801 L CB -0.524 41.732 42.059 0.329 0.000 0.896 801 L HN 0.272 nan 8.230 nan 0.000 0.432 802 I N -0.511 120.246 120.570 0.312 0.000 2.226 802 I HA -0.316 3.966 4.170 0.188 0.000 0.245 802 I C 2.601 178.896 176.117 0.297 0.000 1.100 802 I CA 1.343 62.811 61.300 0.280 0.000 1.374 802 I CB -0.184 37.966 38.000 0.249 0.000 1.057 802 I HN 0.338 nan 8.210 nan 0.000 0.413 803 Q N -0.519 119.454 119.800 0.288 0.000 2.124 803 Q HA -0.209 4.243 4.340 0.188 0.000 0.202 803 Q C 2.006 178.251 176.000 0.409 0.000 0.977 803 Q CA 1.571 57.535 55.803 0.268 0.000 0.850 803 Q CB -0.107 28.753 28.738 0.204 0.000 0.901 803 Q HN 0.492 nan 8.270 nan 0.000 0.429 804 Y N -0.171 120.262 120.300 0.221 0.000 2.395 804 Y HA -0.062 4.602 4.550 0.191 0.000 0.293 804 Y C 2.304 178.333 175.900 0.215 0.000 1.123 804 Y CA 1.082 59.311 58.100 0.215 0.000 1.227 804 Y CB 0.157 38.694 38.460 0.129 0.000 1.012 804 Y HN 0.108 nan 8.280 nan 0.000 0.552 805 S N -0.256 115.661 115.700 0.362 0.000 2.554 805 S HA -0.033 4.550 4.470 0.188 0.000 0.226 805 S C 1.590 176.300 174.600 0.184 0.000 0.980 805 S CA -0.440 57.883 58.200 0.206 0.000 0.939 805 S CB -1.025 62.271 63.200 0.161 0.000 0.832 805 S HN 0.616 nan 8.310 nan 0.000 0.486 806 W N 1.330 122.679 121.300 0.082 0.000 2.338 806 W HA -0.111 4.664 4.660 0.190 0.000 0.304 806 W C 1.481 178.025 176.519 0.040 0.000 1.212 806 W CA 1.075 58.455 57.345 0.059 0.000 1.264 806 W CB -1.003 28.500 29.460 0.072 0.000 1.142 806 W HN 0.441 nan 8.180 nan 0.000 0.512 807 M N 2.082 121.156 119.600 -0.876 0.000 2.175 807 M HA -0.096 4.497 4.480 0.188 0.000 0.264 807 M C 2.367 178.446 176.300 -0.368 0.000 1.063 807 M CA 2.316 57.081 55.300 -0.893 0.000 1.119 807 M CB -0.786 31.224 32.600 -0.983 0.000 1.377 807 M HN -0.086 nan 8.290 nan 0.000 0.415 808 S N 0.321 115.877 115.700 -0.240 0.000 2.356 808 S HA -0.086 4.496 4.470 0.188 0.000 0.223 808 S C 1.806 176.357 174.600 -0.083 0.000 1.032 808 S CA 1.573 59.679 58.200 -0.156 0.000 1.005 808 S CB -0.529 62.573 63.200 -0.163 0.000 0.867 808 S HN 0.548 nan 8.310 nan 0.000 0.449 809 L N 0.893 122.080 121.223 -0.060 0.000 2.083 809 L HA -0.101 4.352 4.340 0.188 0.000 0.209 809 L C 2.550 179.440 176.870 0.033 0.000 1.083 809 L CA 0.956 55.781 54.840 -0.024 0.000 0.752 809 L CB -0.655 41.370 42.059 -0.057 0.000 0.899 809 L HN 0.269 nan 8.230 nan 0.000 0.433 810 S N -0.740 114.965 115.700 0.008 0.000 2.348 810 S HA -0.205 4.377 4.470 0.188 0.000 0.221 810 S C 2.206 176.810 174.600 0.007 0.000 1.033 810 S CA 1.707 59.922 58.200 0.025 0.000 1.010 810 S CB -0.234 62.972 63.200 0.009 0.000 0.891 810 S HN 0.402 nan 8.310 nan 0.000 0.442 811 S N 0.491 116.169 115.700 -0.037 0.000 2.368 811 S HA -0.071 4.512 4.470 0.188 0.000 0.224 811 S C 1.635 176.255 174.600 0.035 0.000 1.029 811 S CA 0.873 59.043 58.200 -0.049 0.000 0.988 811 S CB -0.506 62.642 63.200 -0.086 0.000 0.838 811 S HN 0.422 nan 8.310 nan 0.000 0.462 812 F N 2.387 122.303 119.950 -0.056 0.000 2.095 812 F HA -0.005 4.632 4.527 0.184 0.000 0.298 812 F C 2.396 178.315 175.800 0.199 0.000 1.104 812 F CA 1.229 59.262 58.000 0.054 0.000 1.232 812 F CB -0.928 38.103 39.000 0.053 0.000 0.987 812 F HN 0.284 nan 8.300 nan 0.000 0.475 813 A N -0.218 122.767 122.820 0.275 0.000 1.969 813 A HA -0.130 4.303 4.320 0.188 0.000 0.218 813 A C 2.071 179.734 177.584 0.133 0.000 1.169 813 A CA 1.495 53.689 52.037 0.260 0.000 0.635 813 A CB -1.136 17.971 19.000 0.179 0.000 0.810 813 A HN 0.465 nan 8.150 nan 0.000 0.445 814 L N -0.025 121.199 121.223 0.003 0.000 2.017 814 L HA -0.101 4.351 4.340 0.188 0.000 0.208 814 L C 2.381 179.147 176.870 -0.174 0.000 1.073 814 L CA 2.697 57.447 54.840 -0.151 0.000 0.745 814 L CB -0.906 40.953 42.059 -0.333 0.000 0.894 814 L HN 0.249 nan 8.230 nan 0.000 0.432 815 S N -0.861 114.713 115.700 -0.211 0.000 2.382 815 S HA -0.213 4.369 4.470 0.188 0.000 0.228 815 S C 1.550 176.033 174.600 -0.195 0.000 1.027 815 S CA 1.287 59.268 58.200 -0.365 0.000 0.991 815 S CB -0.645 62.121 63.200 -0.723 0.000 0.823 815 S HN 0.720 nan 8.310 nan 0.000 0.469 816 W N 2.664 123.876 121.300 -0.147 0.000 2.379 816 W HA -0.087 4.685 4.660 0.185 0.000 0.307 816 W C 1.954 178.423 176.519 -0.084 0.000 1.200 816 W CA 1.064 58.353 57.345 -0.093 0.000 1.297 816 W CB -0.334 28.744 29.460 -0.636 0.000 1.140 816 W HN 0.249 nan 8.180 nan 0.000 0.507 817 R N 0.252 120.688 120.500 -0.107 0.000 2.092 817 R HA -0.110 4.342 4.340 0.188 0.000 0.231 817 R C 2.433 178.608 176.300 -0.208 0.000 1.119 817 R CA 1.821 57.844 56.100 -0.128 0.000 0.970 817 R CB -0.629 29.723 30.300 0.087 0.000 0.864 817 R HN 0.048 nan 8.270 nan 0.000 0.440 818 S N 0.381 116.008 115.700 -0.121 0.000 2.383 818 S HA -0.171 4.412 4.470 0.188 0.000 0.227 818 S C 1.563 176.091 174.600 -0.119 0.000 1.026 818 S CA 1.135 59.298 58.200 -0.062 0.000 0.981 818 S CB -0.347 62.810 63.200 -0.071 0.000 0.818 818 S HN 0.397 nan 8.310 nan 0.000 0.472 819 Y N 2.926 123.020 120.300 -0.345 0.000 2.089 819 Y HA -0.161 4.502 4.550 0.187 0.000 0.282 819 Y C 2.541 178.145 175.900 -0.494 0.000 1.139 819 Y CA 2.054 59.929 58.100 -0.375 0.000 1.123 819 Y CB -1.038 37.236 38.460 -0.309 0.000 0.980 819 Y HN 0.166 nan 8.280 nan 0.000 0.493 820 K N 0.041 119.871 120.400 -0.950 0.000 2.025 820 K HA -0.139 4.293 4.320 0.188 0.000 0.207 820 K C 1.997 178.099 176.600 -0.830 0.000 1.049 820 K CA 2.003 57.631 56.287 -1.098 0.000 0.933 820 K CB -1.510 30.241 32.500 -1.248 0.000 0.714 820 K HN 0.759 nan 8.250 nan 0.000 0.438 821 H N -0.348 118.378 119.070 -0.573 0.000 2.512 821 H HA 0.016 4.684 4.556 0.187 0.000 0.279 821 H C 1.463 176.649 175.328 -0.238 0.000 0.999 821 H CA 1.767 57.525 56.048 -0.484 0.000 1.283 821 H CB 0.576 29.767 29.762 -0.951 0.000 1.421 821 H HN 0.665 nan 8.280 nan 0.000 0.554 822 T N -3.379 111.123 114.554 -0.086 0.000 3.144 822 T HA 0.096 4.559 4.350 0.188 0.000 0.290 822 T C 0.195 174.842 174.700 -0.089 0.000 0.966 822 T CA -0.288 61.825 62.100 0.022 0.000 0.907 822 T CB -0.315 68.685 68.868 0.219 0.000 1.152 822 T HN 0.297 nan 8.240 nan 0.000 0.532 823 N N 1.448 120.043 118.700 -0.176 0.000 2.754 823 N HA -0.204 4.649 4.740 0.188 0.000 0.248 823 N C -0.163 175.298 175.510 -0.082 0.000 1.093 823 N CA 0.281 53.234 53.050 -0.161 0.000 0.699 823 N CB -1.601 36.806 38.487 -0.134 0.000 1.016 823 N HN 0.450 nan 8.380 nan 0.000 0.552 824 S N -1.760 113.907 115.700 -0.055 0.000 3.635 824 S HA -0.295 4.288 4.470 0.188 0.000 0.328 824 S C 1.023 175.622 174.600 -0.000 0.000 1.135 824 S CA 1.354 59.541 58.200 -0.023 0.000 0.942 824 S CB -0.932 62.235 63.200 -0.055 0.000 0.930 824 S HN 0.735 nan 8.310 nan 0.000 0.512 825 Q N -1.141 118.565 119.800 -0.157 0.000 2.204 825 Q HA 0.236 4.688 4.340 0.188 0.000 0.198 825 Q C 0.067 175.632 176.000 -0.724 0.000 0.946 825 Q CA 0.957 56.470 55.803 -0.483 0.000 0.859 825 Q CB 0.338 28.633 28.738 -0.738 0.000 0.946 825 Q HN 0.581 nan 8.270 nan 0.000 0.474 826 F N -0.806 119.159 119.950 0.026 0.000 2.691 826 F HA 0.422 5.059 4.527 0.184 0.000 0.334 826 F C -0.774 175.023 175.800 -0.006 0.000 1.107 826 F CA -1.075 56.919 58.000 -0.011 0.000 0.991 826 F CB 0.980 40.007 39.000 0.044 0.000 1.400 826 F HN -0.251 nan 8.300 nan 0.000 0.503 827 L N 1.649 122.987 121.223 0.192 0.000 2.259 827 L HA 0.248 4.701 4.340 0.188 0.000 0.288 827 L C -1.170 175.672 176.870 -0.046 0.000 1.051 827 L CA -0.549 54.251 54.840 -0.068 0.000 0.824 827 L CB 0.384 42.295 42.059 -0.247 0.000 1.206 827 L HN 0.519 nan 8.230 nan 0.000 0.429 828 Y N 3.587 123.782 120.300 -0.175 0.000 2.636 828 Y HA 0.140 4.802 4.550 0.187 0.000 0.334 828 Y C 0.796 176.568 175.900 -0.214 0.000 1.286 828 Y CA -0.170 57.861 58.100 -0.116 0.000 1.688 828 Y CB -0.102 38.321 38.460 -0.062 0.000 1.662 828 Y HN 0.478 nan 8.280 nan 0.000 0.465 829 F N 2.319 122.171 119.950 -0.164 0.000 2.134 829 F HA 0.016 4.652 4.527 0.181 0.000 0.299 829 F C 1.484 177.188 175.800 -0.161 0.000 1.097 829 F CA 1.341 59.231 58.000 -0.183 0.000 1.264 829 F CB -0.124 38.690 39.000 -0.310 0.000 1.001 829 F HN 0.425 nan 8.300 nan 0.000 0.479 830 A N -1.859 120.866 122.820 -0.158 0.000 2.609 830 A HA 0.507 4.940 4.320 0.188 0.000 0.291 830 A C -2.138 175.020 177.584 -0.710 0.000 1.096 830 A CA -1.068 50.792 52.037 -0.295 0.000 0.684 830 A CB 0.374 19.277 19.000 -0.160 0.000 1.282 830 A HN -0.156 nan 8.150 nan 0.000 0.412 831 P HA -0.100 nan 4.420 nan 0.000 0.218 831 P C 0.360 177.457 177.300 -0.339 0.000 1.149 831 P CA 1.760 64.496 63.100 -0.607 0.000 0.817 831 P CB 0.080 31.511 31.700 -0.450 0.000 0.785 832 D N -1.496 118.806 120.400 -0.164 0.000 2.325 832 D HA 0.094 4.847 4.640 0.188 0.000 0.225 832 D C 0.075 176.381 176.300 0.009 0.000 1.096 832 D CA -0.020 54.003 54.000 0.037 0.000 0.844 832 D CB -0.282 40.658 40.800 0.234 0.000 0.925 832 D HN 0.113 nan 8.370 nan 0.000 0.513 833 L N 0.701 121.835 121.223 -0.148 0.000 2.595 833 L HA 0.295 4.747 4.340 0.188 0.000 0.259 833 L C -1.763 175.048 176.870 -0.098 0.000 1.033 833 L CA -0.606 54.146 54.840 -0.146 0.000 0.901 833 L CB 1.755 43.746 42.059 -0.113 0.000 1.151 833 L HN -0.205 nan 8.230 nan 0.000 0.453 834 V N 4.285 124.144 119.914 -0.090 0.000 2.384 834 V HA 0.473 4.706 4.120 0.188 0.000 0.287 834 V C -0.336 175.860 176.094 0.171 0.000 1.020 834 V CA -0.425 61.858 62.300 -0.028 0.000 0.850 834 V CB 1.414 33.130 31.823 -0.178 0.000 0.987 834 V HN 0.370 nan 8.190 nan 0.000 0.436 835 F N 5.382 125.345 119.950 0.021 0.000 2.411 835 F HA 0.462 5.094 4.527 0.176 0.000 0.350 835 F C 0.714 176.540 175.800 0.043 0.000 1.114 835 F CA -0.992 57.022 58.000 0.024 0.000 1.135 835 F CB 1.140 40.242 39.000 0.171 0.000 1.120 835 F HN 0.693 nan 8.300 nan 0.000 0.495 836 N N 1.793 120.556 118.700 0.106 0.000 2.604 836 N HA 0.194 5.046 4.740 0.188 0.000 0.297 836 N C 0.737 176.318 175.510 0.118 0.000 1.266 836 N CA -0.554 52.603 53.050 0.180 0.000 0.961 836 N CB 0.352 38.855 38.487 0.026 0.000 1.166 836 N HN 0.342 nan 8.380 nan 0.000 0.601 837 E N 0.244 120.516 120.200 0.121 0.000 2.070 837 E HA -0.283 4.180 4.350 0.188 0.000 0.197 837 E C 1.277 177.916 176.600 0.064 0.000 1.004 837 E CA 1.440 57.889 56.400 0.082 0.000 0.805 837 E CB -0.276 29.500 29.700 0.127 0.000 0.744 837 E HN 0.828 nan 8.360 nan 0.000 0.451 838 E N 0.695 120.950 120.200 0.091 0.000 2.049 838 E HA -0.223 4.239 4.350 0.188 0.000 0.198 838 E C 1.978 178.558 176.600 -0.033 0.000 1.007 838 E CA 1.340 57.790 56.400 0.083 0.000 0.809 838 E CB 0.147 29.851 29.700 0.005 0.000 0.749 838 E HN -0.002 nan 8.360 nan 0.000 0.450 839 K N -0.085 120.186 120.400 -0.215 0.000 2.097 839 K HA -0.131 4.301 4.320 0.188 0.000 0.206 839 K C 2.195 178.543 176.600 -0.420 0.000 1.049 839 K CA 1.388 57.333 56.287 -0.569 0.000 0.933 839 K CB -0.249 31.527 32.500 -1.206 0.000 0.717 839 K HN 0.352 nan 8.250 nan 0.000 0.442 840 M N -0.134 119.426 119.600 -0.066 0.000 2.159 840 M HA -0.161 4.431 4.480 0.188 0.000 0.263 840 M C 2.005 178.403 176.300 0.163 0.000 1.063 840 M CA 1.385 56.792 55.300 0.178 0.000 1.110 840 M CB -0.403 32.291 32.600 0.157 0.000 1.374 840 M HN 0.182 nan 8.290 nan 0.000 0.411 841 H N 0.225 119.396 119.070 0.169 0.000 2.363 841 H HA -0.070 4.593 4.556 0.178 0.000 0.301 841 H C 1.993 177.338 175.328 0.027 0.000 1.074 841 H CA 1.347 57.429 56.048 0.057 0.000 1.354 841 H CB -0.404 29.301 29.762 -0.094 0.000 1.397 841 H HN 0.541 nan 8.280 nan 0.000 0.516 842 Q N 0.583 120.440 119.800 0.094 0.000 2.226 842 Q HA -0.090 4.363 4.340 0.188 0.000 0.204 842 Q C 2.305 178.327 176.000 0.037 0.000 0.975 842 Q CA 1.457 57.273 55.803 0.022 0.000 0.866 842 Q CB -0.020 28.679 28.738 -0.066 0.000 0.915 842 Q HN 0.401 nan 8.270 nan 0.000 0.440 843 S N -0.226 115.506 115.700 0.054 0.000 2.515 843 S HA 0.148 4.730 4.470 0.188 0.000 0.231 843 S C 1.374 176.071 174.600 0.161 0.000 0.987 843 S CA 0.401 58.670 58.200 0.116 0.000 0.936 843 S CB 0.060 63.392 63.200 0.220 0.000 0.766 843 S HN 0.416 nan 8.310 nan 0.000 0.528 844 A N 1.006 123.929 122.820 0.171 0.000 2.979 844 A HA -0.198 4.235 4.320 0.188 0.000 0.260 844 A C 0.772 178.479 177.584 0.204 0.000 1.282 844 A CA 1.404 53.577 52.037 0.227 0.000 0.971 844 A CB -2.702 16.471 19.000 0.288 0.000 1.124 844 A HN 1.287 nan 8.150 nan 0.000 0.826 845 M N -3.502 116.112 119.600 0.024 0.000 3.404 845 M HA 0.519 5.111 4.480 0.188 0.000 0.398 845 M C 0.477 176.708 176.300 -0.116 0.000 1.599 845 M CA -0.231 54.891 55.300 -0.297 0.000 0.696 845 M CB -0.138 31.993 32.600 -0.783 0.000 1.427 845 M HN 0.374 nan 8.290 nan 0.000 0.502 846 Y N 1.642 121.905 120.300 -0.062 0.000 2.070 846 Y HA -0.238 4.406 4.550 0.157 0.000 0.280 846 Y C 2.282 178.139 175.900 -0.071 0.000 1.148 846 Y CA 2.717 60.778 58.100 -0.065 0.000 1.125 846 Y CB 0.149 38.597 38.460 -0.021 0.000 0.975 846 Y HN 0.662 nan 8.280 nan 0.000 0.492 847 E N 0.109 120.216 120.200 -0.155 0.000 2.085 847 E HA -0.244 4.219 4.350 0.188 0.000 0.194 847 E C 2.152 178.613 176.600 -0.231 0.000 0.994 847 E CA 1.663 57.944 56.400 -0.198 0.000 0.801 847 E CB -0.333 29.357 29.700 -0.016 0.000 0.743 847 E HN 0.614 nan 8.360 nan 0.000 0.453 848 L N 0.050 121.142 121.223 -0.218 0.000 2.046 848 L HA -0.243 4.210 4.340 0.188 0.000 0.208 848 L C 2.740 179.485 176.870 -0.209 0.000 1.077 848 L CA 0.935 55.645 54.840 -0.216 0.000 0.747 848 L CB -0.363 41.520 42.059 -0.294 0.000 0.896 848 L HN 0.383 nan 8.230 nan 0.000 0.432 849 C N -0.773 118.391 119.300 -0.226 0.000 2.425 849 C HA -0.141 4.431 4.460 0.188 0.000 0.277 849 C C 2.883 177.745 174.990 -0.214 0.000 1.280 849 C CA 0.403 59.316 59.018 -0.174 0.000 1.744 849 C CB -0.698 26.976 27.740 -0.110 0.000 1.989 849 C HN 0.531 nan 8.230 nan 0.000 0.491 850 Q N 0.465 120.059 119.800 -0.343 0.000 2.119 850 Q HA -0.059 4.393 4.340 0.188 0.000 0.201 850 Q C 2.487 178.402 176.000 -0.141 0.000 0.972 850 Q CA 1.954 57.601 55.803 -0.260 0.000 0.847 850 Q CB -0.989 27.528 28.738 -0.369 0.000 0.903 850 Q HN 0.751 nan 8.270 nan 0.000 0.433 851 G N 0.772 109.477 108.800 -0.159 0.000 2.459 851 G HA2 -0.256 3.816 3.960 0.188 0.000 0.217 851 G HA3 -0.256 3.816 3.960 0.188 0.000 0.217 851 G C 1.507 176.322 174.900 -0.142 0.000 1.183 851 G CA 1.009 46.031 45.100 -0.130 0.000 0.776 851 G HN 0.274 nan 8.290 nan 0.000 0.552 852 M N -0.419 119.091 119.600 -0.151 0.000 2.229 852 M HA -0.006 4.587 4.480 0.188 0.000 0.264 852 M C 2.295 178.474 176.300 -0.202 0.000 1.063 852 M CA 1.080 56.271 55.300 -0.183 0.000 1.114 852 M CB -0.468 32.015 32.600 -0.195 0.000 1.387 852 M HN 0.387 nan 8.290 nan 0.000 0.420 853 H N 0.447 119.371 119.070 -0.242 0.000 2.423 853 H HA -0.109 4.558 4.556 0.185 0.000 0.297 853 H C 1.811 177.002 175.328 -0.229 0.000 1.075 853 H CA 1.140 57.049 56.048 -0.231 0.000 1.342 853 H CB 0.330 29.980 29.762 -0.186 0.000 1.395 853 H HN 0.349 nan 8.280 nan 0.000 0.530 854 Q N 0.435 120.055 119.800 -0.300 0.000 2.124 854 Q HA -0.112 4.340 4.340 0.188 0.000 0.202 854 Q C 2.536 178.332 176.000 -0.339 0.000 0.977 854 Q CA 0.560 56.175 55.803 -0.314 0.000 0.850 854 Q CB -0.012 28.618 28.738 -0.180 0.000 0.901 854 Q HN 0.539 nan 8.270 nan 0.000 0.429 855 I N 0.683 121.043 120.570 -0.350 0.000 2.226 855 I HA -0.196 4.087 4.170 0.188 0.000 0.245 855 I C 2.134 177.793 176.117 -0.763 0.000 1.100 855 I CA 1.088 62.118 61.300 -0.451 0.000 1.374 855 I CB -1.236 36.514 38.000 -0.416 0.000 1.057 855 I HN 0.066 nan 8.210 nan 0.000 0.413 856 S N 1.124 116.390 115.700 -0.725 0.000 2.383 856 S HA -0.120 4.462 4.470 0.188 0.000 0.229 856 S C 2.129 176.442 174.600 -0.478 0.000 1.030 856 S CA 1.088 58.870 58.200 -0.696 0.000 1.002 856 S CB -0.399 62.558 63.200 -0.405 0.000 0.829 856 S HN 0.380 nan 8.310 nan 0.000 0.467 857 L N 1.243 122.180 121.223 -0.477 0.000 2.083 857 L HA -0.170 4.283 4.340 0.188 0.000 0.209 857 L C 2.707 179.450 176.870 -0.213 0.000 1.083 857 L CA 1.241 55.881 54.840 -0.335 0.000 0.752 857 L CB -0.590 41.244 42.059 -0.374 0.000 0.899 857 L HN 0.391 nan 8.230 nan 0.000 0.433 858 Q N -0.664 119.008 119.800 -0.214 0.000 2.226 858 Q HA -0.167 4.286 4.340 0.188 0.000 0.204 858 Q C 2.206 178.209 176.000 0.005 0.000 0.975 858 Q CA 1.355 57.105 55.803 -0.088 0.000 0.866 858 Q CB -0.119 28.587 28.738 -0.054 0.000 0.915 858 Q HN 0.527 nan 8.270 nan 0.000 0.440 859 F N -0.341 119.378 119.950 -0.386 0.000 2.171 859 F HA -0.229 4.414 4.527 0.193 0.000 0.300 859 F C 2.231 177.637 175.800 -0.656 0.000 1.090 859 F CA 0.271 57.864 58.000 -0.679 0.000 1.293 859 F CB 0.072 38.368 39.000 -1.174 0.000 1.013 859 F HN -0.056 nan 8.300 nan 0.000 0.486 860 V N 0.453 120.271 119.914 -0.161 0.000 2.270 860 V HA -0.300 3.932 4.120 0.188 0.000 0.245 860 V C 2.805 178.906 176.094 0.011 0.000 1.043 860 V CA 2.424 64.755 62.300 0.051 0.000 1.014 860 V CB -1.190 30.670 31.823 0.061 0.000 0.645 860 V HN 0.341 nan 8.190 nan 0.000 0.447 861 R N -0.110 120.376 120.500 -0.024 0.000 2.105 861 R HA -0.079 4.374 4.340 0.188 0.000 0.239 861 R C 2.032 178.326 176.300 -0.009 0.000 1.135 861 R CA 2.118 58.209 56.100 -0.015 0.000 0.967 861 R CB -1.293 28.992 30.300 -0.025 0.000 0.861 861 R HN 0.621 nan 8.270 nan 0.000 0.442 862 L N -0.340 120.868 121.223 -0.025 0.000 2.509 862 L HA 0.049 4.502 4.340 0.188 0.000 0.222 862 L C 0.253 177.110 176.870 -0.021 0.000 1.123 862 L CA -0.089 54.737 54.840 -0.024 0.000 0.856 862 L CB 0.140 42.175 42.059 -0.040 0.000 0.985 862 L HN 0.363 nan 8.230 nan 0.000 0.456 863 Q N 0.812 120.606 119.800 -0.010 0.000 2.451 863 Q HA -0.208 4.244 4.340 0.188 0.000 0.305 863 Q C -0.137 175.890 176.000 0.045 0.000 1.345 863 Q CA 0.488 56.331 55.803 0.067 0.000 0.854 863 Q CB -1.769 27.006 28.738 0.063 0.000 1.162 863 Q HN 0.283 nan 8.270 nan 0.000 0.440 864 L N 0.719 121.880 121.223 -0.104 0.000 2.529 864 L HA 0.109 4.562 4.340 0.188 0.000 0.287 864 L C 0.976 177.942 176.870 0.160 0.000 1.241 864 L CA 1.423 56.194 54.840 -0.115 0.000 0.857 864 L CB 0.682 42.436 42.059 -0.509 0.000 1.113 864 L HN 0.393 nan 8.230 nan 0.000 0.504 865 T N 1.041 115.692 114.554 0.162 0.000 2.952 865 T HA 0.283 4.746 4.350 0.188 0.000 0.286 865 T C 0.824 175.698 174.700 0.290 0.000 1.024 865 T CA -0.263 61.997 62.100 0.266 0.000 1.029 865 T CB 0.611 69.568 68.868 0.149 0.000 1.094 865 T HN 0.538 nan 8.240 nan 0.000 0.515 866 F N 1.552 121.628 119.950 0.210 0.000 2.134 866 F HA 0.036 4.676 4.527 0.187 0.000 0.299 866 F C 2.783 178.532 175.800 -0.084 0.000 1.097 866 F CA 2.429 60.398 58.000 -0.052 0.000 1.264 866 F CB -0.752 38.298 39.000 0.084 0.000 1.001 866 F HN 0.863 nan 8.300 nan 0.000 0.479 867 E N 0.535 120.755 120.200 0.033 0.000 2.085 867 E HA -0.266 4.196 4.350 0.188 0.000 0.194 867 E C 1.866 178.377 176.600 -0.149 0.000 0.994 867 E CA 1.751 58.110 56.400 -0.069 0.000 0.801 867 E CB -1.073 28.651 29.700 0.041 0.000 0.743 867 E HN 0.726 nan 8.360 nan 0.000 0.453 868 E N -1.141 119.005 120.200 -0.090 0.000 2.051 868 E HA -0.137 4.326 4.350 0.188 0.000 0.192 868 E C 2.075 178.580 176.600 -0.159 0.000 0.991 868 E CA 1.258 57.601 56.400 -0.094 0.000 0.799 868 E CB -0.360 29.307 29.700 -0.055 0.000 0.748 868 E HN 0.722 nan 8.360 nan 0.000 0.449 869 Y N 1.978 122.035 120.300 -0.405 0.000 2.114 869 Y HA -0.287 4.375 4.550 0.186 0.000 0.282 869 Y C 2.573 178.211 175.900 -0.437 0.000 1.165 869 Y CA 2.261 60.048 58.100 -0.523 0.000 1.148 869 Y CB -0.807 36.941 38.460 -1.187 0.000 0.972 869 Y HN 0.077 nan 8.280 nan 0.000 0.504 870 T N -1.492 112.574 114.554 -0.813 0.000 2.833 870 T HA -0.179 4.284 4.350 0.188 0.000 0.269 870 T C 1.930 176.404 174.700 -0.377 0.000 1.054 870 T CA 1.814 63.476 62.100 -0.731 0.000 1.135 870 T CB -0.840 67.681 68.868 -0.579 0.000 0.869 870 T HN 0.480 nan 8.240 nan 0.000 0.466 871 I N 0.463 120.883 120.570 -0.250 0.000 2.333 871 I HA -0.013 4.269 4.170 0.188 0.000 0.246 871 I C 2.813 178.835 176.117 -0.159 0.000 1.106 871 I CA 1.049 62.285 61.300 -0.107 0.000 1.411 871 I CB -0.389 37.604 38.000 -0.012 0.000 1.082 871 I HN 0.174 nan 8.210 nan 0.000 0.420 872 M N 0.589 120.078 119.600 -0.184 0.000 2.108 872 M HA -0.265 4.328 4.480 0.188 0.000 0.261 872 M C 2.375 178.458 176.300 -0.361 0.000 1.066 872 M CA 1.880 57.053 55.300 -0.211 0.000 1.107 872 M CB -0.387 32.180 32.600 -0.054 0.000 1.356 872 M HN 0.082 nan 8.290 nan 0.000 0.406 873 K N 0.281 120.460 120.400 -0.368 0.000 2.026 873 K HA -0.141 4.292 4.320 0.188 0.000 0.208 873 K C 1.629 178.093 176.600 -0.227 0.000 1.048 873 K CA 1.422 57.481 56.287 -0.380 0.000 0.929 873 K CB -0.093 32.106 32.500 -0.501 0.000 0.713 873 K HN 0.123 nan 8.250 nan 0.000 0.439 874 V N 1.611 121.419 119.914 -0.175 0.000 2.332 874 V HA -0.266 3.967 4.120 0.188 0.000 0.248 874 V C 2.253 178.209 176.094 -0.231 0.000 1.055 874 V CA 1.738 63.898 62.300 -0.234 0.000 1.038 874 V CB -0.424 31.010 31.823 -0.648 0.000 0.651 874 V HN 0.337 nan 8.190 nan 0.000 0.450 875 L N -0.830 120.278 121.223 -0.193 0.000 2.131 875 L HA -0.187 4.266 4.340 0.188 0.000 0.210 875 L C 2.371 179.183 176.870 -0.097 0.000 1.092 875 L CA 1.389 56.175 54.840 -0.091 0.000 0.759 875 L CB -0.519 41.526 42.059 -0.023 0.000 0.903 875 L HN 0.316 nan 8.230 nan 0.000 0.435 876 L N -0.729 120.368 121.223 -0.209 0.000 2.093 876 L HA -0.204 4.249 4.340 0.188 0.000 0.208 876 L C 2.515 179.338 176.870 -0.078 0.000 1.085 876 L CA 0.552 55.262 54.840 -0.218 0.000 0.755 876 L CB -0.408 41.421 42.059 -0.384 0.000 0.904 876 L HN 0.267 nan 8.230 nan 0.000 0.435 877 L N 0.070 121.265 121.223 -0.047 0.000 2.187 877 L HA -0.138 4.314 4.340 0.188 0.000 0.213 877 L C 1.379 178.328 176.870 0.131 0.000 1.100 877 L CA 1.798 56.664 54.840 0.044 0.000 0.765 877 L CB -0.178 41.891 42.059 0.016 0.000 0.904 877 L HN 0.170 nan 8.230 nan 0.000 0.437 878 L N -0.570 120.727 121.223 0.123 0.000 3.154 878 L HA 0.273 4.726 4.340 0.188 0.000 0.266 878 L C 1.198 178.231 176.870 0.271 0.000 1.300 878 L CA 0.448 55.468 54.840 0.299 0.000 1.028 878 L CB -0.220 41.921 42.059 0.136 0.000 1.412 878 L HN 0.264 nan 8.230 nan 0.000 0.564 879 S N -3.021 112.778 115.700 0.165 0.000 2.523 879 S HA 0.187 4.769 4.470 0.188 0.000 0.217 879 S C 0.653 175.364 174.600 0.185 0.000 0.996 879 S CA -0.227 58.055 58.200 0.136 0.000 0.921 879 S CB 0.453 63.662 63.200 0.015 0.000 0.829 879 S HN 0.206 nan 8.310 nan 0.000 0.495 880 T N 3.327 117.979 114.554 0.164 0.000 2.881 880 T HA 0.714 5.176 4.350 0.188 0.000 0.290 880 T C -0.550 174.138 174.700 -0.020 0.000 1.000 880 T CA -0.688 61.500 62.100 0.146 0.000 0.978 880 T CB 1.584 70.623 68.868 0.285 0.000 0.997 880 T HN 0.491 nan 8.240 nan 0.000 0.443 881 I N -0.070 120.426 120.570 -0.123 0.000 3.174 881 I HA 0.772 5.055 4.170 0.188 0.000 0.313 881 I C -3.191 172.759 176.117 -0.278 0.000 1.155 881 I CA -3.590 57.473 61.300 -0.395 0.000 0.977 881 I CB 2.259 39.972 38.000 -0.478 0.000 1.248 881 I HN 0.260 nan 8.210 nan 0.000 0.453 882 P HA 0.200 nan 4.420 nan 0.000 0.271 882 P C 0.462 177.724 177.300 -0.065 0.000 1.216 882 P CA 0.018 63.046 63.100 -0.119 0.000 0.776 882 P CB 0.851 32.460 31.700 -0.152 0.000 0.881 883 K N 2.535 122.939 120.400 0.005 0.000 2.152 883 K HA -0.211 4.222 4.320 0.188 0.000 0.206 883 K C 1.269 177.855 176.600 -0.023 0.000 1.048 883 K CA 2.442 58.728 56.287 -0.002 0.000 0.933 883 K CB -1.793 30.719 32.500 0.019 0.000 0.721 883 K HN 0.778 nan 8.250 nan 0.000 0.447 884 D N -2.550 117.833 120.400 -0.028 0.000 2.277 884 D HA 0.268 5.021 4.640 0.188 0.000 0.208 884 D C 1.033 177.296 176.300 -0.060 0.000 0.962 884 D CA 0.938 54.917 54.000 -0.035 0.000 0.865 884 D CB 0.046 40.830 40.800 -0.027 0.000 0.939 884 D HN 0.841 nan 8.370 nan 0.000 0.510 885 G N -1.017 107.723 108.800 -0.099 0.000 2.483 885 G HA2 -0.018 4.055 3.960 0.188 0.000 0.521 885 G HA3 -0.018 4.055 3.960 0.188 0.000 0.521 885 G C -1.042 173.752 174.900 -0.177 0.000 1.278 885 G CA -0.440 44.576 45.100 -0.140 0.000 0.965 885 G HN 0.269 nan 8.290 nan 0.000 0.504 886 L N -0.145 120.962 121.223 -0.193 0.000 2.335 886 L HA 0.583 5.036 4.340 0.188 0.000 0.268 886 L C 1.948 178.754 176.870 -0.107 0.000 1.016 886 L CA -0.577 54.150 54.840 -0.188 0.000 0.805 886 L CB 1.551 43.457 42.059 -0.255 0.000 1.311 886 L HN 0.865 nan 8.230 nan 0.000 0.456 887 K N -0.064 120.283 120.400 -0.088 0.000 2.032 887 K HA -0.096 4.337 4.320 0.188 0.000 0.209 887 K C 0.669 177.245 176.600 -0.041 0.000 1.048 887 K CA 1.221 57.474 56.287 -0.057 0.000 0.927 887 K CB 0.085 32.554 32.500 -0.052 0.000 0.712 887 K HN 0.410 nan 8.250 nan 0.000 0.441 888 S N 0.477 116.156 115.700 -0.035 0.000 2.426 888 S HA 0.127 4.710 4.470 0.188 0.000 0.236 888 S C 0.046 174.664 174.600 0.030 0.000 1.368 888 S CA -0.612 57.584 58.200 -0.006 0.000 1.154 888 S CB 1.201 64.397 63.200 -0.006 0.000 1.037 888 S HN 0.251 nan 8.310 nan 0.000 0.481 889 Q N 3.210 123.024 119.800 0.023 0.000 2.167 889 Q HA 0.091 4.544 4.340 0.188 0.000 0.202 889 Q C 1.952 178.030 176.000 0.130 0.000 0.970 889 Q CA 2.010 57.853 55.803 0.066 0.000 0.855 889 Q CB -0.218 28.534 28.738 0.022 0.000 0.911 889 Q HN 0.807 nan 8.270 nan 0.000 0.438 890 A N -0.227 122.638 122.820 0.073 0.000 1.897 890 A HA 0.055 4.487 4.320 0.188 0.000 0.215 890 A C 2.219 179.837 177.584 0.058 0.000 1.181 890 A CA 1.457 53.529 52.037 0.058 0.000 0.620 890 A CB -0.940 18.077 19.000 0.028 0.000 0.821 890 A HN 0.436 nan 8.150 nan 0.000 0.443 891 A N -1.039 121.816 122.820 0.059 0.000 1.933 891 A HA -0.038 4.394 4.320 0.188 0.000 0.218 891 A C 2.047 179.674 177.584 0.071 0.000 1.175 891 A CA 1.536 53.599 52.037 0.043 0.000 0.628 891 A CB -0.705 18.310 19.000 0.025 0.000 0.814 891 A HN 0.715 nan 8.150 nan 0.000 0.444 892 F N 0.680 120.618 119.950 -0.019 0.000 2.113 892 F HA -0.133 4.506 4.527 0.187 0.000 0.297 892 F C 2.123 177.935 175.800 0.020 0.000 1.103 892 F CA 2.191 60.189 58.000 -0.003 0.000 1.248 892 F CB -0.188 38.800 39.000 -0.021 0.000 0.999 892 F HN 0.253 nan 8.300 nan 0.000 0.475 893 E N 0.589 120.778 120.200 -0.019 0.000 2.118 893 E HA -0.252 4.210 4.350 0.188 0.000 0.195 893 E C 2.140 178.663 176.600 -0.128 0.000 0.992 893 E CA 1.560 57.898 56.400 -0.104 0.000 0.804 893 E CB -0.318 29.408 29.700 0.043 0.000 0.741 893 E HN 0.668 nan 8.360 nan 0.000 0.458 894 E N -0.324 119.831 120.200 -0.075 0.000 2.028 894 E HA -0.220 4.243 4.350 0.188 0.000 0.191 894 E C 2.099 178.656 176.600 -0.073 0.000 0.988 894 E CA 1.228 57.594 56.400 -0.057 0.000 0.799 894 E CB -0.157 29.524 29.700 -0.031 0.000 0.755 894 E HN 0.296 nan 8.360 nan 0.000 0.447 895 M N 0.501 120.055 119.600 -0.077 0.000 2.065 895 M HA -0.218 4.375 4.480 0.188 0.000 0.259 895 M C 2.557 178.866 176.300 0.014 0.000 1.069 895 M CA 1.680 56.979 55.300 -0.002 0.000 1.110 895 M CB -0.136 32.489 32.600 0.041 0.000 1.328 895 M HN -0.005 nan 8.290 nan 0.000 0.405 896 R N -0.877 119.491 120.500 -0.220 0.000 2.083 896 R HA -0.159 4.294 4.340 0.188 0.000 0.237 896 R C 1.909 178.184 176.300 -0.042 0.000 1.137 896 R CA 2.338 58.306 56.100 -0.220 0.000 0.951 896 R CB -0.529 29.428 30.300 -0.573 0.000 0.851 896 R HN 0.373 nan 8.270 nan 0.000 0.434 897 T N 0.474 114.989 114.554 -0.065 0.000 2.746 897 T HA -0.094 4.368 4.350 0.188 0.000 0.267 897 T C 1.378 176.078 174.700 -0.000 0.000 1.039 897 T CA 1.723 63.819 62.100 -0.006 0.000 1.142 897 T CB -0.282 68.575 68.868 -0.019 0.000 0.866 897 T HN 0.479 nan 8.240 nan 0.000 0.444 898 N N -0.393 118.277 118.700 -0.049 0.000 2.084 898 N HA -0.097 4.755 4.740 0.188 0.000 0.190 898 N C 1.592 177.000 175.510 -0.170 0.000 1.030 898 N CA 1.088 54.058 53.050 -0.133 0.000 0.849 898 N CB -0.186 38.168 38.487 -0.221 0.000 1.012 898 N HN 0.366 nan 8.380 nan 0.000 0.423 899 Y N 1.403 121.683 120.300 -0.034 0.000 2.352 899 Y HA -0.001 4.662 4.550 0.189 0.000 0.292 899 Y C 2.054 177.965 175.900 0.017 0.000 1.136 899 Y CA 0.635 58.721 58.100 -0.024 0.000 1.227 899 Y CB -0.095 38.339 38.460 -0.043 0.000 0.991 899 Y HN 0.109 nan 8.280 nan 0.000 0.545 900 I N -0.033 120.644 120.570 0.179 0.000 2.286 900 I HA -0.288 3.995 4.170 0.188 0.000 0.245 900 I C 2.618 178.828 176.117 0.155 0.000 1.104 900 I CA 1.481 62.913 61.300 0.220 0.000 1.397 900 I CB -0.679 37.492 38.000 0.286 0.000 1.072 900 I HN 0.192 nan 8.210 nan 0.000 0.417 901 K N 0.663 121.102 120.400 0.064 0.000 2.103 901 K HA -0.198 4.235 4.320 0.188 0.000 0.207 901 K C 1.853 178.435 176.600 -0.028 0.000 1.048 901 K CA 1.488 57.773 56.287 -0.004 0.000 0.930 901 K CB -0.822 31.656 32.500 -0.035 0.000 0.716 901 K HN 0.334 nan 8.250 nan 0.000 0.444 902 E N 0.038 120.222 120.200 -0.027 0.000 2.118 902 E HA -0.150 4.313 4.350 0.188 0.000 0.195 902 E C 2.070 178.671 176.600 0.002 0.000 0.992 902 E CA 1.383 57.763 56.400 -0.034 0.000 0.804 902 E CB -0.288 29.387 29.700 -0.042 0.000 0.741 902 E HN 0.454 nan 8.360 nan 0.000 0.458 903 L N 0.853 122.111 121.223 0.059 0.000 2.109 903 L HA -0.121 4.331 4.340 0.188 0.000 0.207 903 L C 2.662 179.584 176.870 0.088 0.000 1.086 903 L CA 2.313 57.205 54.840 0.087 0.000 0.760 903 L CB -0.586 41.552 42.059 0.132 0.000 0.910 903 L HN 0.006 nan 8.230 nan 0.000 0.437 904 R N 0.277 120.786 120.500 0.015 0.000 2.081 904 R HA -0.087 4.365 4.340 0.188 0.000 0.235 904 R C 2.349 178.483 176.300 -0.277 0.000 1.131 904 R CA 2.088 57.997 56.100 -0.318 0.000 0.960 904 R CB -1.890 28.109 30.300 -0.502 0.000 0.856 904 R HN 0.550 nan 8.270 nan 0.000 0.436 905 K N -0.229 120.073 120.400 -0.164 0.000 2.288 905 K HA 0.219 4.652 4.320 0.188 0.000 0.201 905 K C 2.088 178.625 176.600 -0.104 0.000 1.048 905 K CA 1.640 57.844 56.287 -0.139 0.000 0.956 905 K CB -0.395 32.046 32.500 -0.098 0.000 0.746 905 K HN 0.505 nan 8.250 nan 0.000 0.461 906 M N 0.596 120.153 119.600 -0.072 0.000 2.236 906 M HA 0.057 4.649 4.480 0.188 0.000 0.266 906 M C 1.181 177.451 176.300 -0.050 0.000 1.070 906 M CA 0.809 56.082 55.300 -0.045 0.000 1.137 906 M CB 0.140 32.728 32.600 -0.021 0.000 1.378 906 M HN 0.300 nan 8.290 nan 0.000 0.426 914 S N -0.106 115.627 115.700 0.054 0.000 2.382 914 S HA -0.047 4.535 4.470 0.188 0.000 0.228 914 S C 1.986 176.711 174.600 0.208 0.000 1.027 914 S CA 1.341 59.617 58.200 0.128 0.000 0.991 914 S CB -0.384 62.944 63.200 0.213 0.000 0.823 914 S HN 0.508 nan 8.310 nan 0.000 0.469 915 G N 1.351 110.242 108.800 0.151 0.000 2.459 915 G HA2 -0.157 3.915 3.960 0.188 0.000 0.217 915 G HA3 -0.157 3.915 3.960 0.188 0.000 0.217 915 G C 1.805 176.787 174.900 0.137 0.000 1.183 915 G CA 1.582 46.772 45.100 0.150 0.000 0.776 915 G HN 0.753 nan 8.290 nan 0.000 0.552 916 Q N 0.288 120.134 119.800 0.078 0.000 2.119 916 Q HA 0.010 4.462 4.340 0.188 0.000 0.201 916 Q C 2.749 178.775 176.000 0.043 0.000 0.972 916 Q CA 1.965 57.803 55.803 0.059 0.000 0.847 916 Q CB -0.868 27.888 28.738 0.030 0.000 0.903 916 Q HN 0.502 nan 8.270 nan 0.000 0.433 917 S N -0.480 115.203 115.700 -0.028 0.000 2.368 917 S HA -0.133 4.450 4.470 0.188 0.000 0.225 917 S C 1.688 176.187 174.600 -0.168 0.000 1.030 917 S CA 1.172 59.270 58.200 -0.169 0.000 0.999 917 S CB -0.422 62.567 63.200 -0.352 0.000 0.844 917 S HN 0.842 nan 8.310 nan 0.000 0.459 918 W N 1.772 123.126 121.300 0.089 0.000 2.476 918 W HA 0.062 4.834 4.660 0.187 0.000 0.281 918 W C 2.611 179.261 176.519 0.220 0.000 1.230 918 W CA -0.006 57.433 57.345 0.156 0.000 1.287 918 W CB -0.237 29.279 29.460 0.094 0.000 1.108 918 W HN 0.300 nan 8.180 nan 0.000 0.567 919 Q N 0.118 120.124 119.800 0.343 0.000 2.170 919 Q HA -0.202 4.251 4.340 0.188 0.000 0.203 919 Q C 2.240 178.414 176.000 0.291 0.000 0.976 919 Q CA 1.344 57.312 55.803 0.276 0.000 0.858 919 Q CB -0.247 28.590 28.738 0.165 0.000 0.907 919 Q HN 0.292 nan 8.270 nan 0.000 0.433 920 R N -0.295 120.331 120.500 0.210 0.000 2.080 920 R HA -0.089 4.364 4.340 0.188 0.000 0.222 920 R C 2.037 178.434 176.300 0.161 0.000 1.107 920 R CA 0.673 56.860 56.100 0.144 0.000 0.980 920 R CB -0.156 30.189 30.300 0.076 0.000 0.879 920 R HN 0.205 nan 8.270 nan 0.000 0.439 921 F N 0.693 120.684 119.950 0.068 0.000 2.161 921 F HA -0.273 4.368 4.527 0.190 0.000 0.300 921 F C 1.909 177.788 175.800 0.132 0.000 1.089 921 F CA 1.596 59.628 58.000 0.053 0.000 1.282 921 F CB -0.524 38.507 39.000 0.052 0.000 1.010 921 F HN 0.112 nan 8.300 nan 0.000 0.485 922 Y N 1.142 121.541 120.300 0.165 0.000 2.145 922 Y HA -0.228 4.435 4.550 0.189 0.000 0.286 922 Y C 2.455 178.358 175.900 0.006 0.000 1.145 922 Y CA 2.241 60.410 58.100 0.115 0.000 1.148 922 Y CB -0.901 37.668 38.460 0.182 0.000 0.981 922 Y HN 0.207 nan 8.280 nan 0.000 0.507 923 Q N 0.120 119.841 119.800 -0.132 0.000 2.050 923 Q HA -0.181 4.271 4.340 0.188 0.000 0.202 923 Q C 2.354 178.218 176.000 -0.226 0.000 0.980 923 Q CA 2.224 57.896 55.803 -0.219 0.000 0.840 923 Q CB -0.307 28.422 28.738 -0.014 0.000 0.898 923 Q HN 0.521 nan 8.270 nan 0.000 0.424 924 L N 0.316 121.423 121.223 -0.193 0.000 2.046 924 L HA -0.188 4.265 4.340 0.188 0.000 0.208 924 L C 2.684 179.352 176.870 -0.335 0.000 1.077 924 L CA 1.650 56.360 54.840 -0.216 0.000 0.747 924 L CB -1.132 40.802 42.059 -0.209 0.000 0.896 924 L HN 0.450 nan 8.230 nan 0.000 0.432 925 T N -2.858 111.385 114.554 -0.518 0.000 2.904 925 T HA -0.118 4.344 4.350 0.188 0.000 0.267 925 T C 2.171 176.770 174.700 -0.169 0.000 1.059 925 T CA 1.398 63.104 62.100 -0.657 0.000 1.137 925 T CB -0.354 67.936 68.868 -0.962 0.000 0.879 925 T HN 0.345 nan 8.240 nan 0.000 0.467 926 K N 1.075 121.417 120.400 -0.097 0.000 2.103 926 K HA 0.299 4.732 4.320 0.188 0.000 0.204 926 K C 2.221 178.784 176.600 -0.061 0.000 1.052 926 K CA 1.248 57.481 56.287 -0.091 0.000 0.945 926 K CB -1.230 30.963 32.500 -0.512 0.000 0.722 926 K HN 0.366 nan 8.250 nan 0.000 0.443 927 L N 0.669 121.832 121.223 -0.100 0.000 2.017 927 L HA 0.009 4.462 4.340 0.188 0.000 0.208 927 L C 2.390 179.251 176.870 -0.014 0.000 1.073 927 L CA 1.566 56.392 54.840 -0.023 0.000 0.745 927 L CB -0.422 41.657 42.059 0.033 0.000 0.894 927 L HN 0.404 nan 8.230 nan 0.000 0.432 928 L N -0.664 120.512 121.223 -0.078 0.000 2.012 928 L HA -0.239 4.214 4.340 0.188 0.000 0.210 928 L C 2.273 179.072 176.870 -0.119 0.000 1.073 928 L CA 1.478 56.235 54.840 -0.138 0.000 0.748 928 L CB -0.860 41.103 42.059 -0.159 0.000 0.891 928 L HN 0.264 nan 8.230 nan 0.000 0.431 929 D N -0.414 120.007 120.400 0.035 0.000 2.144 929 D HA -0.162 4.591 4.640 0.188 0.000 0.199 929 D C 2.390 178.743 176.300 0.090 0.000 0.984 929 D CA 1.622 55.699 54.000 0.129 0.000 0.834 929 D CB -0.117 40.919 40.800 0.394 0.000 0.955 929 D HN 0.336 nan 8.370 nan 0.000 0.465 930 S N -0.413 115.320 115.700 0.056 0.000 2.474 930 S HA -0.111 4.471 4.470 0.188 0.000 0.235 930 S C 1.840 176.434 174.600 -0.010 0.000 0.997 930 S CA 0.518 58.746 58.200 0.046 0.000 0.949 930 S CB -0.198 63.013 63.200 0.019 0.000 0.766 930 S HN 0.067 nan 8.310 nan 0.000 0.517 931 M N 1.333 120.870 119.600 -0.104 0.000 2.374 931 M HA -0.001 4.592 4.480 0.188 0.000 0.264 931 M C 1.851 178.046 176.300 -0.175 0.000 1.067 931 M CA 1.166 56.369 55.300 -0.162 0.000 1.103 931 M CB -1.436 31.008 32.600 -0.260 0.000 1.402 931 M HN 0.452 nan 8.290 nan 0.000 0.444 932 H N 0.179 119.205 119.070 -0.073 0.000 2.357 932 H HA -0.097 4.570 4.556 0.185 0.000 0.301 932 H C 1.533 176.861 175.328 -0.001 0.000 1.082 932 H CA 1.383 57.390 56.048 -0.068 0.000 1.342 932 H CB -0.174 29.507 29.762 -0.136 0.000 1.389 932 H HN 0.315 nan 8.280 nan 0.000 0.511 933 D N 0.395 120.886 120.400 0.152 0.000 2.097 933 D HA -0.105 4.647 4.640 0.188 0.000 0.197 933 D C 2.374 178.694 176.300 0.032 0.000 0.984 933 D CA 0.287 54.346 54.000 0.099 0.000 0.826 933 D CB -0.394 40.459 40.800 0.089 0.000 0.973 933 D HN 0.124 nan 8.370 nan 0.000 0.460 934 L N 0.540 121.763 121.223 -0.001 0.000 2.012 934 L HA -0.146 4.306 4.340 0.188 0.000 0.210 934 L C 2.178 179.008 176.870 -0.067 0.000 1.073 934 L CA 1.463 56.277 54.840 -0.044 0.000 0.748 934 L CB -0.610 41.410 42.059 -0.064 0.000 0.891 934 L HN -0.090 nan 8.230 nan 0.000 0.431 935 V N -1.104 118.766 119.914 -0.074 0.000 2.407 935 V HA -0.261 3.972 4.120 0.188 0.000 0.248 935 V C 2.774 178.809 176.094 -0.100 0.000 1.055 935 V CA 1.711 63.942 62.300 -0.115 0.000 1.049 935 V CB -0.687 31.067 31.823 -0.115 0.000 0.662 935 V HN 0.648 nan 8.190 nan 0.000 0.455 936 S N 0.024 115.707 115.700 -0.027 0.000 2.359 936 S HA -0.248 4.334 4.470 0.188 0.000 0.224 936 S C 1.754 176.330 174.600 -0.041 0.000 1.035 936 S CA 2.053 60.247 58.200 -0.010 0.000 1.018 936 S CB -0.420 62.808 63.200 0.048 0.000 0.876 936 S HN 0.666 nan 8.310 nan 0.000 0.448 937 D N 1.196 121.579 120.400 -0.029 0.000 2.144 937 D HA -0.021 4.732 4.640 0.188 0.000 0.200 937 D C 1.990 178.264 176.300 -0.043 0.000 0.978 937 D CA 0.849 54.836 54.000 -0.022 0.000 0.833 937 D CB -0.470 40.319 40.800 -0.018 0.000 0.961 937 D HN 0.396 nan 8.370 nan 0.000 0.470 938 L N 0.192 121.356 121.223 -0.099 0.000 2.046 938 L HA -0.134 4.318 4.340 0.188 0.000 0.208 938 L C 2.520 179.299 176.870 -0.151 0.000 1.077 938 L CA 0.725 55.491 54.840 -0.123 0.000 0.747 938 L CB -0.356 41.590 42.059 -0.187 0.000 0.896 938 L HN 0.032 nan 8.230 nan 0.000 0.432 939 L N -0.540 120.504 121.223 -0.299 0.000 2.093 939 L HA -0.205 4.248 4.340 0.188 0.000 0.208 939 L C 2.598 179.055 176.870 -0.689 0.000 1.085 939 L CA 1.143 55.586 54.840 -0.662 0.000 0.755 939 L CB -0.473 41.130 42.059 -0.759 0.000 0.904 939 L HN 0.326 nan 8.230 nan 0.000 0.435 940 E N 0.185 120.233 120.200 -0.254 0.000 2.085 940 E HA -0.287 4.176 4.350 0.188 0.000 0.194 940 E C 2.134 178.795 176.600 0.100 0.000 0.994 940 E CA 1.471 57.856 56.400 -0.025 0.000 0.801 940 E CB -0.100 29.630 29.700 0.050 0.000 0.743 940 E HN 0.404 nan 8.360 nan 0.000 0.453 941 F N 0.376 120.312 119.950 -0.023 0.000 2.146 941 F HA -0.194 4.330 4.527 -0.005 0.000 0.298 941 F C 2.491 178.407 175.800 0.193 0.000 1.096 941 F CA 1.391 59.447 58.000 0.093 0.000 1.275 941 F CB -0.437 38.590 39.000 0.045 0.000 1.008 941 F HN 0.214 nan 8.300 nan 0.000 0.480 942 C N 0.532 120.010 119.300 0.297 0.000 2.413 942 C HA -0.234 4.338 4.460 0.188 0.000 0.277 942 C C 2.849 178.092 174.990 0.421 0.000 1.228 942 C CA 1.256 60.473 59.018 0.331 0.000 1.731 942 C CB -1.647 26.177 27.740 0.141 0.000 2.042 942 C HN 0.507 nan 8.230 nan 0.000 0.468 943 F N 0.052 120.155 119.950 0.254 0.000 2.161 943 F HA -0.026 4.619 4.527 0.197 0.000 0.300 943 F C 2.228 178.154 175.800 0.210 0.000 1.089 943 F CA 1.457 59.573 58.000 0.194 0.000 1.282 943 F CB -1.928 37.154 39.000 0.137 0.000 1.010 943 F HN 0.422 nan 8.300 nan 0.000 0.485 944 Y N 1.632 122.076 120.300 0.239 0.000 2.133 944 Y HA -0.260 4.447 4.550 0.263 0.000 0.287 944 Y C 2.791 178.725 175.900 0.057 0.000 1.134 944 Y CA 2.517 60.667 58.100 0.083 0.000 1.133 944 Y CB -0.861 37.560 38.460 -0.064 0.000 0.987 944 Y HN 0.132 nan 8.280 nan 0.000 0.502 945 T N -1.806 112.784 114.554 0.059 0.000 2.833 945 T HA -0.244 4.219 4.350 0.188 0.000 0.269 945 T C 1.789 176.608 174.700 0.197 0.000 1.054 945 T CA 1.347 63.486 62.100 0.065 0.000 1.135 945 T CB -1.165 67.861 68.868 0.263 0.000 0.869 945 T HN 0.404 nan 8.240 nan 0.000 0.466 946 F N 1.951 121.927 119.950 0.043 0.000 2.113 946 F HA 0.214 4.849 4.527 0.181 0.000 0.297 946 F C 2.723 178.382 175.800 -0.235 0.000 1.103 946 F CA 0.831 58.616 58.000 -0.359 0.000 1.248 946 F CB -0.210 38.545 39.000 -0.408 0.000 0.999 946 F HN -0.053 nan 8.300 nan 0.000 0.475 947 R N 0.012 120.483 120.500 -0.049 0.000 2.096 947 R HA -0.112 4.341 4.340 0.188 0.000 0.235 947 R C 0.872 177.022 176.300 -0.250 0.000 1.127 947 R CA 1.448 57.457 56.100 -0.152 0.000 0.968 947 R CB -0.164 30.101 30.300 -0.058 0.000 0.861 947 R HN 0.203 nan 8.270 nan 0.000 0.440 948 E N -0.256 119.758 120.200 -0.309 0.000 2.411 948 E HA 0.029 4.491 4.350 0.188 0.000 0.204 948 E C 0.828 177.314 176.600 -0.190 0.000 1.059 948 E CA -0.016 56.212 56.400 -0.287 0.000 1.112 948 E CB 0.890 30.325 29.700 -0.442 0.000 1.168 948 E HN 0.109 nan 8.360 nan 0.000 0.445 949 S N 0.086 115.682 115.700 -0.173 0.000 2.374 949 S HA -0.307 4.276 4.470 0.188 0.000 0.227 949 S C 2.091 176.665 174.600 -0.043 0.000 1.037 949 S CA 2.223 60.388 58.200 -0.059 0.000 1.024 949 S CB -0.119 62.994 63.200 -0.145 0.000 0.861 949 S HN 0.733 nan 8.310 nan 0.000 0.456 950 H N -0.507 118.511 119.070 -0.087 0.000 2.363 950 H HA 0.429 5.098 4.556 0.188 0.000 0.301 950 H C 2.523 177.827 175.328 -0.041 0.000 1.074 950 H CA 1.799 57.813 56.048 -0.057 0.000 1.354 950 H CB -1.175 28.545 29.762 -0.069 0.000 1.397 950 H HN 0.696 nan 8.280 nan 0.000 0.516 951 A N 0.493 123.279 122.820 -0.056 0.000 1.873 951 A HA 0.066 4.498 4.320 0.188 0.000 0.215 951 A C 2.461 180.033 177.584 -0.019 0.000 1.186 951 A CA 1.514 53.528 52.037 -0.039 0.000 0.616 951 A CB -0.451 18.516 19.000 -0.054 0.000 0.823 951 A HN 0.570 nan 8.150 nan 0.000 0.442 952 L N -1.921 119.287 121.223 -0.024 0.000 2.478 952 L HA 0.025 4.477 4.340 0.188 0.000 0.223 952 L C 0.441 177.329 176.870 0.030 0.000 1.140 952 L CA 0.679 55.525 54.840 0.010 0.000 0.842 952 L CB -0.285 41.779 42.059 0.008 0.000 0.953 952 L HN 0.374 nan 8.230 nan 0.000 0.452 953 K N -0.500 119.914 120.400 0.023 0.000 3.129 953 K HA -0.138 4.295 4.320 0.188 0.000 0.273 953 K C -0.550 176.080 176.600 0.050 0.000 1.123 953 K CA 0.014 56.320 56.287 0.031 0.000 0.800 953 K CB -1.848 30.668 32.500 0.026 0.000 1.238 953 K HN 0.057 nan 8.250 nan 0.000 0.492 954 V N 1.775 121.737 119.914 0.080 0.000 2.364 954 V HA 0.121 4.353 4.120 0.188 0.000 0.272 954 V C 0.637 176.817 176.094 0.143 0.000 1.036 954 V CA -0.354 62.000 62.300 0.091 0.000 0.880 954 V CB 1.301 33.209 31.823 0.142 0.000 0.991 954 V HN 0.147 nan 8.190 nan 0.000 0.460 955 E N 4.171 124.399 120.200 0.047 0.000 2.266 955 E HA 0.542 5.004 4.350 0.188 0.000 0.277 955 E C -1.433 175.170 176.600 0.006 0.000 1.018 955 E CA -0.356 56.108 56.400 0.105 0.000 0.840 955 E CB 1.580 31.313 29.700 0.054 0.000 1.082 955 E HN 0.474 nan 8.360 nan 0.000 0.395 956 F N 2.389 122.396 119.950 0.096 0.000 2.529 956 F HA 0.317 4.951 4.527 0.179 0.000 0.320 956 F C -1.890 173.971 175.800 0.101 0.000 1.118 956 F CA -2.275 55.809 58.000 0.140 0.000 0.915 956 F CB 1.363 40.512 39.000 0.248 0.000 1.161 956 F HN 0.279 nan 8.300 nan 0.000 0.445 957 P HA 0.219 nan 4.420 nan 0.000 0.274 957 P C 0.201 177.589 177.300 0.147 0.000 1.246 957 P CA -0.195 62.991 63.100 0.143 0.000 0.795 957 P CB 1.062 32.821 31.700 0.097 0.000 1.006 958 A N 1.414 124.292 122.820 0.098 0.000 1.917 958 A HA -0.251 4.182 4.320 0.188 0.000 0.219 958 A C 2.169 179.783 177.584 0.049 0.000 1.182 958 A CA 2.556 54.638 52.037 0.075 0.000 0.633 958 A CB -1.317 17.714 19.000 0.052 0.000 0.819 958 A HN 0.577 nan 8.150 nan 0.000 0.448 959 M N -1.088 118.533 119.600 0.035 0.000 2.149 959 M HA -0.099 4.493 4.480 0.188 0.000 0.261 959 M C 1.636 177.893 176.300 -0.072 0.000 1.064 959 M CA 1.669 56.964 55.300 -0.009 0.000 1.102 959 M CB -0.560 32.042 32.600 0.003 0.000 1.369 959 M HN 0.248 nan 8.290 nan 0.000 0.408 960 L N -1.131 120.076 121.223 -0.027 0.000 2.131 960 L HA -0.020 4.432 4.340 0.188 0.000 0.206 960 L C 2.294 179.119 176.870 -0.075 0.000 1.087 960 L CA 0.940 55.722 54.840 -0.096 0.000 0.767 960 L CB -0.775 41.366 42.059 0.137 0.000 0.917 960 L HN 0.142 nan 8.230 nan 0.000 0.441 961 V N -0.549 119.417 119.914 0.087 0.000 2.490 961 V HA -0.288 3.944 4.120 0.188 0.000 0.250 961 V C 2.487 178.560 176.094 -0.034 0.000 1.061 961 V CA 1.764 64.138 62.300 0.123 0.000 1.064 961 V CB -0.476 31.468 31.823 0.202 0.000 0.670 961 V HN 0.541 nan 8.190 nan 0.000 0.461 962 E N 0.201 120.368 120.200 -0.055 0.000 2.047 962 E HA -0.189 4.273 4.350 0.188 0.000 0.191 962 E C 2.236 178.740 176.600 -0.159 0.000 0.987 962 E CA 1.503 57.857 56.400 -0.078 0.000 0.799 962 E CB -0.112 29.557 29.700 -0.051 0.000 0.752 962 E HN 0.596 nan 8.360 nan 0.000 0.449 963 I N 0.835 121.250 120.570 -0.258 0.000 2.202 963 I HA -0.261 4.022 4.170 0.188 0.000 0.242 963 I C 2.369 178.264 176.117 -0.370 0.000 1.091 963 I CA 0.955 62.033 61.300 -0.369 0.000 1.368 963 I CB -0.152 37.427 38.000 -0.701 0.000 1.058 963 I HN 0.198 nan 8.210 nan 0.000 0.410 964 I N -0.131 120.165 120.570 -0.457 0.000 2.353 964 I HA -0.204 4.079 4.170 0.188 0.000 0.248 964 I C 2.508 178.305 176.117 -0.533 0.000 1.119 964 I CA 0.927 61.922 61.300 -0.508 0.000 1.417 964 I CB -0.315 37.158 38.000 -0.878 0.000 1.078 964 I HN 0.096 nan 8.210 nan 0.000 0.421 965 S N 0.269 115.723 115.700 -0.411 0.000 2.419 965 S HA -0.236 4.347 4.470 0.188 0.000 0.233 965 S C 1.609 176.111 174.600 -0.163 0.000 1.016 965 S CA 1.836 59.920 58.200 -0.193 0.000 0.974 965 S CB -0.302 62.870 63.200 -0.046 0.000 0.786 965 S HN 0.535 nan 8.310 nan 0.000 0.492 966 D N 0.233 120.535 120.400 -0.162 0.000 2.201 966 D HA -0.026 4.726 4.640 0.188 0.000 0.209 966 D C 2.182 178.391 176.300 -0.152 0.000 0.961 966 D CA 0.699 54.630 54.000 -0.115 0.000 0.861 966 D CB 0.044 40.802 40.800 -0.070 0.000 0.997 966 D HN 0.079 nan 8.370 nan 0.000 0.486 967 Q N 0.246 119.933 119.800 -0.189 0.000 2.096 967 Q HA -0.037 4.416 4.340 0.188 0.000 0.197 967 Q C 2.412 178.210 176.000 -0.337 0.000 0.964 967 Q CA 0.360 56.040 55.803 -0.205 0.000 0.838 967 Q CB -0.537 28.201 28.738 -0.000 0.000 0.906 967 Q HN 0.406 nan 8.270 nan 0.000 0.444 968 L N 1.750 122.633 121.223 -0.565 0.000 1.963 968 L HA -0.177 4.276 4.340 0.188 0.000 0.220 968 L C -0.615 175.923 176.870 -0.553 0.000 1.076 968 L CA 1.985 56.210 54.840 -1.024 0.000 0.772 968 L CB -1.242 40.275 42.059 -0.904 0.000 0.892 968 L HN 0.172 nan 8.230 nan 0.000 0.435 969 P HA -0.177 nan 4.420 nan 0.000 0.218 969 P C 0.999 178.216 177.300 -0.137 0.000 1.149 969 P CA 1.623 64.614 63.100 -0.182 0.000 0.817 969 P CB -0.046 31.580 31.700 -0.123 0.000 0.785 970 K N -0.359 119.951 120.400 -0.151 0.000 2.076 970 K HA -0.004 4.428 4.320 0.188 0.000 0.204 970 K C 2.202 178.753 176.600 -0.081 0.000 1.051 970 K CA 0.860 57.092 56.287 -0.092 0.000 0.949 970 K CB -0.605 31.837 32.500 -0.097 0.000 0.726 970 K HN -0.036 nan 8.250 nan 0.000 0.443 971 V N 2.108 121.948 119.914 -0.123 0.000 2.358 971 V HA -0.200 4.032 4.120 0.188 0.000 0.246 971 V C 1.777 177.886 176.094 0.026 0.000 1.047 971 V CA 1.741 64.034 62.300 -0.011 0.000 1.035 971 V CB -0.362 31.543 31.823 0.136 0.000 0.658 971 V HN 0.313 nan 8.190 nan 0.000 0.452 972 E N 0.515 120.694 120.200 -0.035 0.000 2.418 972 E HA -0.087 4.375 4.350 0.188 0.000 0.197 972 E C 1.896 178.498 176.600 0.003 0.000 1.026 972 E CA 1.084 57.486 56.400 0.002 0.000 0.862 972 E CB -0.055 29.622 29.700 -0.037 0.000 0.799 972 E HN 0.735 nan 8.360 nan 0.000 0.518 973 S N -1.016 114.679 115.700 -0.008 0.000 2.557 973 S HA 0.264 4.847 4.470 0.188 0.000 0.223 973 S C 1.398 176.008 174.600 0.017 0.000 0.969 973 S CA 0.100 58.301 58.200 0.002 0.000 0.927 973 S CB 0.680 63.875 63.200 -0.008 0.000 0.806 973 S HN 0.274 nan 8.310 nan 0.000 0.489 974 G N 2.158 110.975 108.800 0.029 0.000 2.143 974 G HA2 -0.259 3.813 3.960 0.188 0.000 0.248 974 G HA3 -0.259 3.813 3.960 0.188 0.000 0.248 974 G C 0.543 175.471 174.900 0.047 0.000 0.991 974 G CA 0.237 45.360 45.100 0.039 0.000 0.689 974 G HN 0.524 nan 8.290 nan 0.000 0.522 975 N N 0.369 119.100 118.700 0.053 0.000 2.398 975 N HA 0.295 5.147 4.740 0.188 0.000 0.188 975 N C 1.019 176.621 175.510 0.153 0.000 1.122 975 N CA 0.871 53.969 53.050 0.081 0.000 0.866 975 N CB 0.402 38.934 38.487 0.076 0.000 0.970 975 N HN 0.805 nan 8.380 nan 0.000 0.462 976 A N 0.940 123.848 122.820 0.147 0.000 2.260 976 A HA 0.315 4.748 4.320 0.188 0.000 0.314 976 A C 0.105 177.775 177.584 0.143 0.000 1.257 976 A CA -0.500 51.680 52.037 0.238 0.000 0.871 976 A CB 0.749 19.839 19.000 0.150 0.000 1.166 976 A HN 0.015 nan 8.150 nan 0.000 0.522 977 K N 4.175 124.648 120.400 0.121 0.000 2.316 977 K HA 0.487 4.920 4.320 0.188 0.000 0.267 977 K C -2.936 173.663 176.600 -0.001 0.000 1.025 977 K CA -1.965 54.346 56.287 0.041 0.000 0.896 977 K CB 1.217 33.722 32.500 0.009 0.000 1.124 977 K HN 0.345 nan 8.250 nan 0.000 0.451 978 P HA 0.171 nan 4.420 nan 0.000 0.285 978 P C -1.007 176.153 177.300 -0.233 0.000 1.259 978 P CA -0.313 62.570 63.100 -0.361 0.000 0.794 978 P CB 0.745 32.002 31.700 -0.737 0.000 0.940 979 L N 4.152 125.261 121.223 -0.189 0.000 2.282 979 L HA 0.442 4.894 4.340 0.188 0.000 0.288 979 L C -0.223 176.551 176.870 -0.160 0.000 1.033 979 L CA -0.661 54.135 54.840 -0.074 0.000 0.807 979 L CB 0.339 42.378 42.059 -0.034 0.000 1.209 979 L HN 0.368 nan 8.230 nan 0.000 0.423 980 Y N 1.219 121.453 120.300 -0.110 0.000 2.567 980 Y HA 0.348 5.009 4.550 0.185 0.000 0.333 980 Y C 0.399 176.135 175.900 -0.273 0.000 1.106 980 Y CA -0.375 57.685 58.100 -0.067 0.000 1.157 980 Y CB 1.464 39.939 38.460 0.025 0.000 1.277 980 Y HN 0.333 nan 8.280 nan 0.000 0.490 981 F N -1.255 118.724 119.950 0.048 0.000 2.582 981 F HA 0.123 4.761 4.527 0.186 0.000 0.290 981 F C 0.781 176.358 175.800 -0.372 0.000 1.115 981 F CA 0.407 58.263 58.000 -0.239 0.000 1.445 981 F CB 0.341 39.040 39.000 -0.502 0.000 1.126 981 F HN 0.424 nan 8.300 nan 0.000 0.574 982 H N 0.000 119.261 119.070 0.318 0.000 2.539 982 H HA 0.000 4.668 4.556 0.187 0.000 0.296 982 H CA 0.000 56.174 56.048 0.209 0.000 1.023 982 H CB 0.000 29.881 29.762 0.198 0.000 1.292 982 H HN 0.000 nan 8.280 nan 0.000 0.496