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 2ab2_1_B DATA FIRST_RESID 723 DATA SEQUENCE LVPQLSTISR ALTPSPVMVL ENIEPEIVYA GYDSSKPDTA ENLLSTLNRL DATA SEQUENCE AGKQMIQVVK WAKVLPGFKN LPLEDQITLI QYSWMSLLSF ALSWRSYKHT DATA SEQUENCE NSQFLYFAPD LVFNEEKMHQ SAMYELCQGM HQISLQFVRL QLTFEEYTIM DATA SEQUENCE KVLLLLSTIP KDGLKSQAAF EEMRTNYIKE LRKMVTXCPN 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 -0.001 0.000 0.813 723 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 724 V N 2.989 122.902 119.914 -0.001 0.000 2.470 724 V HA 0.420 4.539 4.120 -0.000 0.000 0.276 724 V C -1.712 174.381 176.094 -0.002 0.000 1.040 724 V CA -1.213 61.086 62.300 -0.002 0.000 1.008 724 V CB 1.028 32.850 31.823 -0.001 0.000 0.990 724 V HN 0.907 nan 8.190 nan 0.000 0.477 725 P HA 0.123 nan 4.420 nan 0.000 0.267 725 P C 0.426 177.724 177.300 -0.003 0.000 1.205 725 P CA -0.126 62.972 63.100 -0.003 0.000 0.765 725 P CB 0.547 32.246 31.700 -0.003 0.000 0.828 726 Q N 1.579 121.377 119.800 -0.003 0.000 2.269 726 Q HA 0.057 4.397 4.340 -0.000 0.000 0.201 726 Q C 0.929 176.927 176.000 -0.004 0.000 0.946 726 Q CA 0.543 56.344 55.803 -0.004 0.000 0.877 726 Q CB -0.480 28.256 28.738 -0.004 0.000 0.963 726 Q HN 0.469 nan 8.270 nan 0.000 0.472 727 L N 0.916 122.136 121.223 -0.005 0.000 2.331 727 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 727 L C 0.403 177.270 176.870 -0.005 0.000 1.106 727 L CA -0.137 54.699 54.840 -0.006 0.000 0.824 727 L CB 0.910 42.965 42.059 -0.007 0.000 1.142 727 L HN 0.061 nan 8.230 nan 0.000 0.443 728 S N 1.300 116.997 115.700 -0.005 0.000 2.532 728 S HA 0.386 4.856 4.470 -0.000 0.000 0.318 728 S C 1.322 175.918 174.600 -0.005 0.000 1.083 728 S CA 0.249 58.446 58.200 -0.005 0.000 1.131 728 S CB 0.560 63.758 63.200 -0.004 0.000 0.973 728 S HN 0.843 nan 8.310 nan 0.000 0.468 729 T N 5.866 120.417 114.554 -0.005 0.000 2.746 729 T HA -0.075 4.274 4.350 -0.000 0.000 0.267 729 T C 1.736 176.433 174.700 -0.005 0.000 1.039 729 T CA 1.528 63.625 62.100 -0.006 0.000 1.142 729 T CB -0.268 68.597 68.868 -0.005 0.000 0.866 729 T HN 0.696 nan 8.240 nan 0.000 0.444 730 I N 0.893 121.461 120.570 -0.004 0.000 2.163 730 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 730 I C 2.797 178.912 176.117 -0.003 0.000 1.085 730 I CA 1.263 62.561 61.300 -0.003 0.000 1.347 730 I CB -0.461 37.538 38.000 -0.001 0.000 1.044 730 I HN 0.262 nan 8.210 nan 0.000 0.408 731 S N 0.684 116.382 115.700 -0.003 0.000 2.359 731 S HA -0.261 4.209 4.470 -0.000 0.000 0.224 731 S C 2.548 177.144 174.600 -0.005 0.000 1.035 731 S CA 2.024 60.222 58.200 -0.003 0.000 1.018 731 S CB -0.306 62.892 63.200 -0.003 0.000 0.876 731 S HN 0.448 nan 8.310 nan 0.000 0.448 732 R N 0.595 121.091 120.500 -0.008 0.000 2.120 732 R HA 0.311 4.651 4.340 -0.000 0.000 0.234 732 R C 2.495 178.788 176.300 -0.011 0.000 1.123 732 R CA 1.839 57.932 56.100 -0.011 0.000 0.975 732 R CB -1.717 28.576 30.300 -0.013 0.000 0.866 732 R HN 0.703 nan 8.270 nan 0.000 0.446 733 A N -0.220 122.595 122.820 -0.008 0.000 2.016 733 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 733 A C 2.246 179.827 177.584 -0.005 0.000 1.162 733 A CA 1.095 53.128 52.037 -0.007 0.000 0.662 733 A CB -0.094 18.902 19.000 -0.006 0.000 0.812 733 A HN 0.447 nan 8.150 nan 0.000 0.450 734 L N 0.207 121.428 121.223 -0.003 0.000 2.307 734 L HA 0.043 4.383 4.340 -0.000 0.000 0.211 734 L C 1.199 178.070 176.870 0.001 0.000 1.099 734 L CA 0.861 55.701 54.840 -0.000 0.000 0.816 734 L CB -0.120 41.940 42.059 0.001 0.000 0.952 734 L HN 0.479 nan 8.230 nan 0.000 0.455 735 T N -0.421 114.132 114.554 -0.002 0.000 2.928 735 T HA 0.185 4.535 4.350 -0.000 0.000 0.305 735 T C -2.209 172.491 174.700 -0.001 0.000 1.035 735 T CA -1.306 60.794 62.100 -0.001 0.000 1.145 735 T CB 0.125 68.990 68.868 -0.005 0.000 0.963 735 T HN -0.004 nan 8.240 nan 0.000 0.545 736 P HA 0.173 nan 4.420 nan 0.000 0.269 736 P C 0.238 177.539 177.300 0.001 0.000 1.209 736 P CA -0.408 62.697 63.100 0.009 0.000 0.776 736 P CB 0.348 32.060 31.700 0.020 0.000 0.876 737 S N 2.751 118.451 115.700 -0.000 0.000 2.576 737 S HA 0.094 4.564 4.470 -0.000 0.000 0.272 737 S C -1.649 172.944 174.600 -0.012 0.000 1.352 737 S CA -0.609 57.583 58.200 -0.014 0.000 1.021 737 S CB -0.271 62.922 63.200 -0.012 0.000 0.887 737 S HN 0.268 nan 8.310 nan 0.000 0.542 738 P HA -0.092 nan 4.420 nan 0.000 0.215 738 P C 1.537 178.847 177.300 0.016 0.000 1.153 738 P CA 0.782 63.863 63.100 -0.033 0.000 0.853 738 P CB -0.166 31.458 31.700 -0.128 0.000 0.788 739 V N -1.128 118.789 119.914 0.004 0.000 2.407 739 V HA -0.253 3.866 4.120 -0.000 0.000 0.248 739 V C 2.394 178.511 176.094 0.038 0.000 1.055 739 V CA 1.810 64.117 62.300 0.013 0.000 1.049 739 V CB -1.141 30.680 31.823 -0.003 0.000 0.662 739 V HN 0.125 nan 8.190 nan 0.000 0.455 740 M N -0.684 118.942 119.600 0.042 0.000 2.175 740 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 740 M C 2.211 178.556 176.300 0.076 0.000 1.063 740 M CA 1.423 56.762 55.300 0.066 0.000 1.119 740 M CB -0.378 32.251 32.600 0.048 0.000 1.377 740 M HN 0.251 nan 8.290 nan 0.000 0.415 741 V N 0.842 120.790 119.914 0.057 0.000 2.343 741 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 741 V C 2.279 178.426 176.094 0.088 0.000 1.051 741 V CA 1.484 63.821 62.300 0.061 0.000 1.036 741 V CB -0.654 31.192 31.823 0.038 0.000 0.654 741 V HN 0.464 nan 8.190 nan 0.000 0.451 742 L N -0.022 121.253 121.223 0.087 0.000 2.042 742 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 742 L C 2.613 179.584 176.870 0.168 0.000 1.076 742 L CA 2.257 57.164 54.840 0.111 0.000 0.749 742 L CB -0.656 41.425 42.059 0.036 0.000 0.893 742 L HN 0.458 nan 8.230 nan 0.000 0.432 743 E N 0.445 120.760 120.200 0.192 0.000 2.077 743 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 743 E C 1.898 178.655 176.600 0.261 0.000 0.989 743 E CA 1.393 58.013 56.400 0.368 0.000 0.800 743 E CB 0.098 30.032 29.700 0.391 0.000 0.746 743 E HN 0.458 nan 8.360 nan 0.000 0.452 744 N N 0.903 119.709 118.700 0.177 0.000 2.166 744 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 744 N C 1.990 177.594 175.510 0.156 0.000 1.019 744 N CA 1.559 54.692 53.050 0.139 0.000 0.856 744 N CB -0.292 38.255 38.487 0.099 0.000 0.993 744 N HN 0.531 nan 8.380 nan 0.000 0.426 745 I N -1.422 119.260 120.570 0.187 0.000 3.883 745 I HA 0.215 4.385 4.170 -0.000 0.000 0.326 745 I C 0.287 176.618 176.117 0.357 0.000 1.283 745 I CA -0.302 61.136 61.300 0.231 0.000 1.161 745 I CB -0.146 37.958 38.000 0.172 0.000 1.012 745 I HN -0.249 nan 8.210 nan 0.000 0.421 746 E N 3.793 124.182 120.200 0.315 0.000 2.417 746 E HA 0.190 4.539 4.350 -0.000 0.000 0.261 746 E C -2.151 174.557 176.600 0.180 0.000 1.000 746 E CA -1.572 54.974 56.400 0.244 0.000 0.919 746 E CB 0.231 30.117 29.700 0.309 0.000 0.955 746 E HN 0.224 nan 8.360 nan 0.000 0.455 747 P HA 0.003 nan 4.420 nan 0.000 0.267 747 P C -0.687 176.679 177.300 0.109 0.000 1.200 747 P CA 0.147 63.309 63.100 0.103 0.000 0.772 747 P CB 0.545 32.275 31.700 0.050 0.000 0.855 748 E N 1.342 121.608 120.200 0.110 0.000 2.392 748 E HA 0.149 4.499 4.350 -0.000 0.000 0.256 748 E C 0.356 177.015 176.600 0.097 0.000 1.145 748 E CA -0.658 55.807 56.400 0.108 0.000 0.929 748 E CB 0.407 30.172 29.700 0.108 0.000 0.998 748 E HN 0.327 nan 8.360 nan 0.000 0.442 749 I N 1.675 122.295 120.570 0.083 0.000 2.752 749 I HA -0.031 4.139 4.170 -0.000 0.000 0.287 749 I C 0.236 176.356 176.117 0.006 0.000 1.188 749 I CA 0.342 61.658 61.300 0.028 0.000 1.427 749 I CB 0.038 38.014 38.000 -0.041 0.000 1.365 749 I HN 0.168 nan 8.210 nan 0.000 0.585 750 V N 6.960 126.857 119.914 -0.028 0.000 2.483 750 V HA 0.309 4.429 4.120 -0.000 0.000 0.295 750 V C -0.375 175.656 176.094 -0.105 0.000 1.035 750 V CA -0.619 61.694 62.300 0.022 0.000 0.896 750 V CB 1.654 33.515 31.823 0.063 0.000 0.986 750 V HN 0.408 nan 8.190 nan 0.000 0.447 751 Y N 1.718 122.041 120.300 0.038 0.000 2.320 751 Y HA 0.494 5.044 4.550 -0.000 0.000 0.324 751 Y C 1.159 177.078 175.900 0.031 0.000 1.190 751 Y CA 0.111 58.225 58.100 0.023 0.000 1.215 751 Y CB 1.686 40.159 38.460 0.022 0.000 1.221 751 Y HN 0.675 nan 8.280 nan 0.000 0.486 752 A N 1.843 124.752 122.820 0.149 0.000 2.021 752 A HA 0.290 4.609 4.320 -0.000 0.000 0.216 752 A C 1.729 179.397 177.584 0.139 0.000 1.163 752 A CA 0.848 52.952 52.037 0.112 0.000 0.676 752 A CB -0.919 18.123 19.000 0.069 0.000 0.818 752 A HN 1.446 nan 8.150 nan 0.000 0.453 753 G N -1.970 106.934 108.800 0.173 0.000 2.160 753 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.244 753 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.244 753 G C -0.005 174.966 174.900 0.118 0.000 1.022 753 G CA 0.188 45.359 45.100 0.119 0.000 0.741 753 G HN 1.012 nan 8.290 nan 0.000 0.508 754 Y N 1.501 121.821 120.300 0.033 0.000 2.620 754 Y HA 0.437 4.987 4.550 -0.000 0.000 0.330 754 Y C 0.211 176.116 175.900 0.010 0.000 1.186 754 Y CA -0.327 57.783 58.100 0.017 0.000 1.467 754 Y CB 0.958 39.429 38.460 0.019 0.000 1.262 754 Y HN 0.185 nan 8.280 nan 0.000 0.550 755 D N 3.870 123.894 120.400 -0.626 0.000 2.427 755 D HA 0.121 4.761 4.640 -0.000 0.000 0.226 755 D C 0.624 176.394 176.300 -0.883 0.000 1.076 755 D CA -0.020 53.653 54.000 -0.545 0.000 0.849 755 D CB 1.055 41.696 40.800 -0.266 0.000 1.052 755 D HN 0.619 nan 8.370 nan 0.000 0.515 756 S N 1.743 116.992 115.700 -0.752 0.000 2.507 756 S HA -0.174 4.296 4.470 -0.000 0.000 0.235 756 S C 1.778 176.240 174.600 -0.230 0.000 0.988 756 S CA 0.942 58.847 58.200 -0.490 0.000 0.944 756 S CB -0.335 62.768 63.200 -0.162 0.000 0.762 756 S HN 0.388 nan 8.310 nan 0.000 0.526 757 S N 1.052 116.629 115.700 -0.205 0.000 2.481 757 S HA 0.093 4.563 4.470 -0.000 0.000 0.231 757 S C 0.608 175.152 174.600 -0.093 0.000 0.996 757 S CA -0.125 58.006 58.200 -0.115 0.000 0.942 757 S CB -0.449 62.694 63.200 -0.095 0.000 0.768 757 S HN 0.497 nan 8.310 nan 0.000 0.520 758 K N 3.026 123.354 120.400 -0.120 0.000 2.218 758 K HA 0.345 4.665 4.320 -0.000 0.000 0.276 758 K C -2.586 174.001 176.600 -0.022 0.000 1.022 758 K CA -2.171 54.078 56.287 -0.063 0.000 0.946 758 K CB 0.429 32.894 32.500 -0.058 0.000 1.000 758 K HN 0.245 nan 8.250 nan 0.000 0.468 759 P HA -0.044 nan 4.420 nan 0.000 0.267 759 P C -0.791 176.526 177.300 0.029 0.000 1.200 759 P CA 0.042 63.146 63.100 0.007 0.000 0.772 759 P CB 0.500 32.201 31.700 0.001 0.000 0.855 760 D N 1.929 122.347 120.400 0.029 0.000 2.619 760 D HA 0.096 4.736 4.640 -0.000 0.000 0.224 760 D C 0.676 176.978 176.300 0.004 0.000 1.133 760 D CA 0.383 54.398 54.000 0.025 0.000 1.017 760 D CB -0.156 40.641 40.800 -0.005 0.000 1.077 760 D HN 0.377 nan 8.370 nan 0.000 0.503 761 T N -3.493 111.073 114.554 0.019 0.000 2.952 761 T HA 0.572 4.922 4.350 -0.000 0.000 0.286 761 T C 1.491 176.213 174.700 0.036 0.000 1.024 761 T CA -0.759 61.355 62.100 0.022 0.000 1.029 761 T CB 2.198 71.078 68.868 0.021 0.000 1.094 761 T HN 0.002 nan 8.240 nan 0.000 0.515 762 A N 1.036 123.888 122.820 0.053 0.000 1.892 762 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 762 A C 2.231 179.860 177.584 0.075 0.000 1.188 762 A CA 2.106 54.194 52.037 0.084 0.000 0.631 762 A CB -1.229 17.845 19.000 0.123 0.000 0.822 762 A HN 1.058 nan 8.150 nan 0.000 0.447 763 E N -0.239 119.993 120.200 0.053 0.000 2.097 763 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 763 E C 1.585 178.200 176.600 0.024 0.000 1.000 763 E CA 1.529 57.949 56.400 0.033 0.000 0.804 763 E CB -0.494 29.215 29.700 0.015 0.000 0.740 763 E HN 0.596 nan 8.360 nan 0.000 0.454 764 N N 0.849 119.568 118.700 0.032 0.000 2.135 764 N HA -0.041 4.698 4.740 -0.000 0.000 0.186 764 N C 2.163 177.709 175.510 0.060 0.000 1.027 764 N CA 1.028 54.102 53.050 0.039 0.000 0.849 764 N CB -0.204 38.311 38.487 0.045 0.000 1.002 764 N HN 0.236 nan 8.380 nan 0.000 0.425 765 L N 1.057 122.321 121.223 0.069 0.000 2.046 765 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 765 L C 2.336 179.233 176.870 0.045 0.000 1.077 765 L CA 0.811 55.700 54.840 0.081 0.000 0.747 765 L CB -0.438 41.662 42.059 0.069 0.000 0.896 765 L HN 0.095 nan 8.230 nan 0.000 0.432 766 L N -1.172 120.076 121.223 0.042 0.000 2.056 766 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 766 L C 2.701 179.526 176.870 -0.074 0.000 1.078 766 L CA 1.011 55.858 54.840 0.011 0.000 0.749 766 L CB -0.529 41.578 42.059 0.081 0.000 0.901 766 L HN 0.194 nan 8.230 nan 0.000 0.433 767 S N -0.757 114.903 115.700 -0.067 0.000 2.382 767 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 767 S C 2.014 176.576 174.600 -0.063 0.000 1.027 767 S CA 1.778 59.917 58.200 -0.103 0.000 0.991 767 S CB -0.268 62.900 63.200 -0.053 0.000 0.823 767 S HN 0.437 nan 8.310 nan 0.000 0.469 768 T N 2.891 117.436 114.554 -0.015 0.000 2.746 768 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 768 T C 1.743 176.416 174.700 -0.045 0.000 1.039 768 T CA 0.930 63.038 62.100 0.012 0.000 1.142 768 T CB -0.412 68.513 68.868 0.095 0.000 0.866 768 T HN 0.259 nan 8.240 nan 0.000 0.444 769 L N 1.135 122.290 121.223 -0.114 0.000 2.083 769 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 769 L C 2.566 179.395 176.870 -0.067 0.000 1.083 769 L CA 0.939 55.670 54.840 -0.182 0.000 0.752 769 L CB -0.618 41.263 42.059 -0.296 0.000 0.899 769 L HN 0.215 nan 8.230 nan 0.000 0.433 770 N N 0.408 119.060 118.700 -0.079 0.000 2.166 770 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 770 N C 2.200 177.721 175.510 0.019 0.000 1.019 770 N CA 1.776 54.797 53.050 -0.049 0.000 0.856 770 N CB -0.361 37.958 38.487 -0.280 0.000 0.993 770 N HN 0.330 nan 8.380 nan 0.000 0.426 771 R N 1.155 121.656 120.500 0.002 0.000 2.081 771 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 771 R C 2.244 178.578 176.300 0.057 0.000 1.131 771 R CA 1.392 57.514 56.100 0.038 0.000 0.960 771 R CB -1.501 28.819 30.300 0.033 0.000 0.856 771 R HN 0.245 nan 8.270 nan 0.000 0.436 772 L N 0.273 121.523 121.223 0.045 0.000 2.017 772 L HA 0.056 4.395 4.340 -0.000 0.000 0.208 772 L C 2.782 179.707 176.870 0.093 0.000 1.073 772 L CA 2.271 57.147 54.840 0.060 0.000 0.745 772 L CB -0.877 41.199 42.059 0.029 0.000 0.894 772 L HN 0.433 nan 8.230 nan 0.000 0.432 773 A N -0.379 122.509 122.820 0.114 0.000 1.908 773 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 773 A C 2.367 180.049 177.584 0.164 0.000 1.181 773 A CA 1.736 53.884 52.037 0.184 0.000 0.627 773 A CB -1.685 17.483 19.000 0.279 0.000 0.818 773 A HN 0.555 nan 8.150 nan 0.000 0.445 774 G N -0.363 108.511 108.800 0.124 0.000 2.440 774 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 774 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 774 G C 1.675 176.630 174.900 0.093 0.000 1.154 774 G CA 1.156 46.313 45.100 0.096 0.000 0.767 774 G HN 0.603 nan 8.290 nan 0.000 0.552 775 K N -0.010 120.446 120.400 0.093 0.000 2.097 775 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 775 K C 2.708 179.366 176.600 0.097 0.000 1.050 775 K CA 1.113 57.455 56.287 0.092 0.000 0.938 775 K CB -0.149 32.407 32.500 0.093 0.000 0.718 775 K HN 0.357 nan 8.250 nan 0.000 0.442 776 Q N -0.074 119.789 119.800 0.105 0.000 2.079 776 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 776 Q C 2.096 178.161 176.000 0.109 0.000 0.974 776 Q CA 1.078 56.942 55.803 0.103 0.000 0.840 776 Q CB 0.026 28.831 28.738 0.111 0.000 0.898 776 Q HN 0.240 nan 8.270 nan 0.000 0.430 777 M N 0.060 119.738 119.600 0.130 0.000 2.229 777 M HA -0.108 4.371 4.480 -0.000 0.000 0.264 777 M C 2.066 178.435 176.300 0.115 0.000 1.063 777 M CA 1.238 56.618 55.300 0.133 0.000 1.114 777 M CB -0.641 32.033 32.600 0.124 0.000 1.387 777 M HN 0.261 nan 8.290 nan 0.000 0.420 778 I N 0.059 120.689 120.570 0.100 0.000 2.286 778 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 778 I C 2.393 178.576 176.117 0.111 0.000 1.115 778 I CA 1.049 62.407 61.300 0.096 0.000 1.392 778 I CB -0.273 37.778 38.000 0.085 0.000 1.065 778 I HN 0.316 nan 8.210 nan 0.000 0.418 779 Q N -0.080 119.787 119.800 0.111 0.000 2.187 779 Q HA -0.043 4.297 4.340 -0.000 0.000 0.199 779 Q C 2.463 178.554 176.000 0.152 0.000 0.957 779 Q CA 1.005 56.880 55.803 0.121 0.000 0.857 779 Q CB -0.471 28.326 28.738 0.098 0.000 0.929 779 Q HN 0.369 nan 8.270 nan 0.000 0.453 780 V N 0.465 120.461 119.914 0.135 0.000 2.343 780 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 780 V C 2.408 178.687 176.094 0.309 0.000 1.051 780 V CA 1.344 63.753 62.300 0.182 0.000 1.036 780 V CB -0.542 31.360 31.823 0.131 0.000 0.654 780 V HN 0.093 nan 8.190 nan 0.000 0.451 781 V N -0.304 119.742 119.914 0.221 0.000 2.407 781 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 781 V C 2.383 178.595 176.094 0.197 0.000 1.055 781 V CA 1.954 64.376 62.300 0.204 0.000 1.049 781 V CB -0.722 31.192 31.823 0.151 0.000 0.662 781 V HN 0.549 nan 8.190 nan 0.000 0.455 782 K N -1.219 119.297 120.400 0.192 0.000 2.097 782 K HA -0.224 4.096 4.320 -0.000 0.000 0.205 782 K C 1.942 178.664 176.600 0.204 0.000 1.050 782 K CA 1.823 58.212 56.287 0.169 0.000 0.938 782 K CB -0.274 32.317 32.500 0.152 0.000 0.718 782 K HN 0.657 nan 8.250 nan 0.000 0.442 783 W N 1.589 122.909 121.300 0.033 0.000 2.379 783 W HA -0.154 4.506 4.660 -0.001 0.000 0.307 783 W C 2.055 178.560 176.519 -0.023 0.000 1.200 783 W CA 1.794 59.142 57.345 0.006 0.000 1.297 783 W CB -0.314 29.140 29.460 -0.010 0.000 1.140 783 W HN 0.022 nan 8.180 nan 0.000 0.507 784 A N 0.808 123.630 122.820 0.004 0.000 1.972 784 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 784 A C 1.939 179.482 177.584 -0.069 0.000 1.169 784 A CA 1.862 53.707 52.037 -0.320 0.000 0.635 784 A CB -0.678 18.284 19.000 -0.063 0.000 0.810 784 A HN 0.425 nan 8.150 nan 0.000 0.446 785 K N -0.334 120.091 120.400 0.041 0.000 2.147 785 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 785 K C 1.316 177.927 176.600 0.018 0.000 1.049 785 K CA 1.642 57.972 56.287 0.072 0.000 0.936 785 K CB -0.230 32.315 32.500 0.075 0.000 0.722 785 K HN 0.567 nan 8.250 nan 0.000 0.446 786 V N -0.912 118.970 119.914 -0.053 0.000 3.319 786 V HA 0.199 4.318 4.120 -0.000 0.000 0.317 786 V C 0.125 176.128 176.094 -0.152 0.000 1.411 786 V CA -0.637 61.625 62.300 -0.063 0.000 1.112 786 V CB -0.339 31.472 31.823 -0.020 0.000 1.031 786 V HN 0.012 nan 8.190 nan 0.000 0.448 787 L N 3.289 124.334 121.223 -0.297 0.000 2.433 787 L HA 0.547 4.887 4.340 -0.000 0.000 0.275 787 L C -2.379 174.418 176.870 -0.122 0.000 1.128 787 L CA -1.711 52.880 54.840 -0.416 0.000 0.875 787 L CB 0.206 41.762 42.059 -0.839 0.000 1.171 787 L HN 0.077 nan 8.230 nan 0.000 0.463 788 P HA 0.174 nan 4.420 nan 0.000 0.261 788 P C 0.718 178.101 177.300 0.137 0.000 1.183 788 P CA 1.174 64.307 63.100 0.055 0.000 0.761 788 P CB 0.569 32.303 31.700 0.057 0.000 0.785 789 G N 2.611 111.470 108.800 0.098 0.000 2.320 789 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.242 789 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.242 789 G C 0.947 175.942 174.900 0.158 0.000 1.033 789 G CA 0.147 45.320 45.100 0.121 0.000 0.620 789 G HN 0.473 nan 8.290 nan 0.000 0.517 790 F N 2.630 122.561 119.950 -0.032 0.000 2.234 790 F HA 0.206 4.733 4.527 -0.000 0.000 0.299 790 F C 2.821 178.604 175.800 -0.029 0.000 1.087 790 F CA 2.827 60.796 58.000 -0.052 0.000 1.340 790 F CB -0.334 38.586 39.000 -0.133 0.000 1.031 790 F HN 0.428 nan 8.300 nan 0.000 0.500 791 K N 0.321 120.742 120.400 0.034 0.000 2.439 791 K HA -0.001 4.319 4.320 -0.000 0.000 0.197 791 K C 1.559 178.122 176.600 -0.062 0.000 1.041 791 K CA 1.212 57.473 56.287 -0.043 0.000 0.970 791 K CB -2.345 30.155 32.500 0.000 0.000 0.773 791 K HN 0.576 nan 8.250 nan 0.000 0.479 792 N N 0.567 119.243 118.700 -0.040 0.000 2.463 792 N HA 0.232 4.971 4.740 -0.000 0.000 0.181 792 N C 0.846 176.322 175.510 -0.057 0.000 1.078 792 N CA 0.615 53.645 53.050 -0.034 0.000 0.902 792 N CB -0.301 38.182 38.487 -0.006 0.000 0.970 792 N HN 0.490 nan 8.380 nan 0.000 0.451 793 L N 0.188 121.341 121.223 -0.116 0.000 2.379 793 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 793 L C -2.282 174.498 176.870 -0.149 0.000 1.084 793 L CA -1.949 52.814 54.840 -0.129 0.000 0.802 793 L CB 1.319 43.258 42.059 -0.199 0.000 1.175 793 L HN 0.031 nan 8.230 nan 0.000 0.448 794 P HA -0.094 nan 4.420 nan 0.000 0.266 794 P C 0.491 177.717 177.300 -0.123 0.000 1.193 794 P CA -0.137 62.909 63.100 -0.089 0.000 0.770 794 P CB 0.564 32.226 31.700 -0.063 0.000 0.836 795 L N 4.204 125.371 121.223 -0.094 0.000 2.042 795 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 795 L C 2.477 179.302 176.870 -0.076 0.000 1.076 795 L CA 2.763 57.548 54.840 -0.091 0.000 0.749 795 L CB -1.660 40.369 42.059 -0.050 0.000 0.893 795 L HN 0.478 nan 8.230 nan 0.000 0.432 796 E N -0.898 119.270 120.200 -0.053 0.000 2.153 796 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 796 E C 1.831 178.409 176.600 -0.038 0.000 0.988 796 E CA 1.597 57.978 56.400 -0.032 0.000 0.811 796 E CB -0.925 28.760 29.700 -0.024 0.000 0.746 796 E HN 0.682 nan 8.360 nan 0.000 0.466 797 D N -0.138 120.215 120.400 -0.077 0.000 2.162 797 D HA -0.070 4.569 4.640 -0.000 0.000 0.203 797 D C 2.174 178.413 176.300 -0.101 0.000 0.967 797 D CA 1.078 55.026 54.000 -0.086 0.000 0.840 797 D CB -0.244 40.497 40.800 -0.099 0.000 0.972 797 D HN 0.581 nan 8.370 nan 0.000 0.482 798 Q N 0.141 119.797 119.800 -0.240 0.000 2.050 798 Q HA -0.081 4.259 4.340 -0.000 0.000 0.202 798 Q C 2.393 178.440 176.000 0.079 0.000 0.980 798 Q CA 0.864 56.429 55.803 -0.396 0.000 0.840 798 Q CB -0.017 28.391 28.738 -0.549 0.000 0.898 798 Q HN 0.331 nan 8.270 nan 0.000 0.424 799 I N 0.162 120.764 120.570 0.053 0.000 2.226 799 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 799 I C 2.247 178.459 176.117 0.159 0.000 1.100 799 I CA 1.157 62.525 61.300 0.114 0.000 1.374 799 I CB -0.392 37.646 38.000 0.063 0.000 1.057 799 I HN 0.207 nan 8.210 nan 0.000 0.413 800 T N 1.325 115.961 114.554 0.137 0.000 2.746 800 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 800 T C 1.938 176.818 174.700 0.300 0.000 1.039 800 T CA 1.322 63.549 62.100 0.211 0.000 1.142 800 T CB -0.290 68.631 68.868 0.089 0.000 0.866 800 T HN 0.236 nan 8.240 nan 0.000 0.444 801 L N 0.130 121.499 121.223 0.243 0.000 2.093 801 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 801 L C 2.392 179.470 176.870 0.347 0.000 1.085 801 L CA 1.042 56.063 54.840 0.301 0.000 0.755 801 L CB -0.499 41.805 42.059 0.408 0.000 0.904 801 L HN 0.280 nan 8.230 nan 0.000 0.435 802 I N -0.643 120.139 120.570 0.353 0.000 2.252 802 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 802 I C 2.558 178.853 176.117 0.298 0.000 1.102 802 I CA 1.270 62.752 61.300 0.303 0.000 1.385 802 I CB -0.207 37.957 38.000 0.274 0.000 1.064 802 I HN 0.334 nan 8.210 nan 0.000 0.414 803 Q N -0.350 119.608 119.800 0.263 0.000 2.119 803 Q HA -0.206 4.134 4.340 -0.000 0.000 0.201 803 Q C 2.008 178.180 176.000 0.287 0.000 0.972 803 Q CA 1.651 57.568 55.803 0.190 0.000 0.847 803 Q CB -0.111 28.686 28.738 0.098 0.000 0.903 803 Q HN 0.504 nan 8.270 nan 0.000 0.433 804 Y N -0.219 120.212 120.300 0.219 0.000 2.420 804 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 804 Y C 2.436 178.473 175.900 0.227 0.000 1.119 804 Y CA 1.147 59.379 58.100 0.220 0.000 1.229 804 Y CB 0.289 38.828 38.460 0.131 0.000 1.026 804 Y HN 0.130 nan 8.280 nan 0.000 0.554 805 S N -0.284 115.634 115.700 0.364 0.000 2.556 805 S HA -0.070 4.400 4.470 -0.000 0.000 0.216 805 S C 1.745 176.438 174.600 0.156 0.000 0.970 805 S CA -0.196 58.128 58.200 0.206 0.000 0.912 805 S CB -0.931 62.368 63.200 0.164 0.000 0.790 805 S HN 0.635 nan 8.310 nan 0.000 0.504 806 W N 1.872 123.221 121.300 0.082 0.000 2.304 806 W HA -0.238 4.422 4.660 0.000 0.000 0.315 806 W C 1.580 178.124 176.519 0.043 0.000 1.233 806 W CA 1.431 58.813 57.345 0.061 0.000 1.261 806 W CB -1.265 28.235 29.460 0.066 0.000 1.150 806 W HN 0.423 nan 8.180 nan 0.000 0.494 807 M N 2.287 121.229 119.600 -1.096 0.000 2.117 807 M HA -0.140 4.339 4.480 -0.000 0.000 0.262 807 M C 2.313 178.369 176.300 -0.406 0.000 1.065 807 M CA 2.641 57.347 55.300 -0.990 0.000 1.114 807 M CB -0.798 31.163 32.600 -1.064 0.000 1.361 807 M HN -0.028 nan 8.290 nan 0.000 0.408 808 S N 0.429 115.965 115.700 -0.273 0.000 2.356 808 S HA -0.107 4.362 4.470 -0.000 0.000 0.223 808 S C 1.865 176.406 174.600 -0.098 0.000 1.032 808 S CA 1.589 59.685 58.200 -0.172 0.000 1.005 808 S CB -0.652 62.441 63.200 -0.179 0.000 0.867 808 S HN 0.536 nan 8.310 nan 0.000 0.449 809 L N 1.086 122.262 121.223 -0.079 0.000 2.017 809 L HA -0.108 4.231 4.340 -0.000 0.000 0.208 809 L C 2.320 179.202 176.870 0.021 0.000 1.073 809 L CA 1.209 56.026 54.840 -0.039 0.000 0.745 809 L CB -0.691 41.339 42.059 -0.048 0.000 0.894 809 L HN 0.293 nan 8.230 nan 0.000 0.432 810 L N -0.445 120.778 121.223 -0.001 0.000 2.093 810 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 810 L C 2.873 179.758 176.870 0.024 0.000 1.085 810 L CA 1.449 56.306 54.840 0.029 0.000 0.755 810 L CB -0.634 41.454 42.059 0.049 0.000 0.904 810 L HN 0.401 nan 8.230 nan 0.000 0.435 811 S N -0.440 115.250 115.700 -0.017 0.000 2.406 811 S HA -0.171 4.298 4.470 -0.000 0.000 0.228 811 S C 1.930 176.579 174.600 0.081 0.000 1.020 811 S CA 0.518 58.708 58.200 -0.018 0.000 0.965 811 S CB -0.713 62.445 63.200 -0.069 0.000 0.798 811 S HN 0.308 nan 8.310 nan 0.000 0.488 812 F N 3.052 122.994 119.950 -0.013 0.000 2.146 812 F HA 0.177 4.703 4.527 -0.001 0.000 0.298 812 F C 2.580 178.538 175.800 0.262 0.000 1.096 812 F CA 0.618 58.686 58.000 0.112 0.000 1.275 812 F CB -0.912 38.148 39.000 0.099 0.000 1.008 812 F HN 0.286 nan 8.300 nan 0.000 0.480 813 A N 0.012 123.025 122.820 0.321 0.000 1.972 813 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 813 A C 2.096 179.772 177.584 0.153 0.000 1.169 813 A CA 1.578 53.796 52.037 0.301 0.000 0.635 813 A CB -1.185 17.944 19.000 0.215 0.000 0.810 813 A HN 0.482 nan 8.150 nan 0.000 0.446 814 L N -0.061 121.179 121.223 0.029 0.000 2.017 814 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 814 L C 2.398 179.173 176.870 -0.158 0.000 1.073 814 L CA 2.714 57.480 54.840 -0.123 0.000 0.745 814 L CB -0.715 41.181 42.059 -0.271 0.000 0.894 814 L HN 0.248 nan 8.230 nan 0.000 0.432 815 S N -0.871 114.718 115.700 -0.186 0.000 2.383 815 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 815 S C 1.547 176.021 174.600 -0.211 0.000 1.026 815 S CA 1.220 59.205 58.200 -0.359 0.000 0.981 815 S CB -0.666 62.118 63.200 -0.692 0.000 0.818 815 S HN 0.716 nan 8.310 nan 0.000 0.472 816 W N 2.799 124.019 121.300 -0.134 0.000 2.355 816 W HA -0.094 4.566 4.660 -0.001 0.000 0.309 816 W C 1.965 178.427 176.519 -0.095 0.000 1.206 816 W CA 1.078 58.369 57.345 -0.090 0.000 1.284 816 W CB -0.337 28.681 29.460 -0.735 0.000 1.145 816 W HN 0.246 nan 8.180 nan 0.000 0.502 817 R N 0.291 120.734 120.500 -0.095 0.000 2.096 817 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 817 R C 2.469 178.646 176.300 -0.205 0.000 1.127 817 R CA 1.935 57.971 56.100 -0.106 0.000 0.968 817 R CB -0.639 29.746 30.300 0.140 0.000 0.861 817 R HN 0.060 nan 8.270 nan 0.000 0.440 818 S N 0.315 115.936 115.700 -0.131 0.000 2.368 818 S HA -0.184 4.286 4.470 -0.000 0.000 0.225 818 S C 1.590 176.108 174.600 -0.136 0.000 1.030 818 S CA 1.245 59.395 58.200 -0.084 0.000 0.999 818 S CB -0.400 62.745 63.200 -0.093 0.000 0.844 818 S HN 0.397 nan 8.310 nan 0.000 0.459 819 Y N 2.888 122.975 120.300 -0.356 0.000 2.114 819 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 819 Y C 2.534 178.121 175.900 -0.522 0.000 1.143 819 Y CA 1.993 59.862 58.100 -0.384 0.000 1.135 819 Y CB -1.010 37.262 38.460 -0.314 0.000 0.980 819 Y HN 0.183 nan 8.280 nan 0.000 0.499 820 K N -0.270 119.546 120.400 -0.974 0.000 2.062 820 K HA -0.095 4.224 4.320 -0.000 0.000 0.205 820 K C 1.948 178.004 176.600 -0.905 0.000 1.051 820 K CA 1.881 57.474 56.287 -1.157 0.000 0.941 820 K CB -1.277 30.422 32.500 -1.335 0.000 0.719 820 K HN 0.730 nan 8.250 nan 0.000 0.440 821 H N -0.481 118.227 119.070 -0.604 0.000 2.562 821 H HA 0.038 4.594 4.556 -0.000 0.000 0.267 821 H C 1.280 176.430 175.328 -0.297 0.000 0.959 821 H CA 1.718 57.434 56.048 -0.553 0.000 1.204 821 H CB 0.786 29.873 29.762 -1.125 0.000 1.430 821 H HN 0.642 nan 8.280 nan 0.000 0.545 822 T N -3.341 111.143 114.554 -0.117 0.000 3.262 822 T HA 0.096 4.446 4.350 -0.000 0.000 0.300 822 T C 0.152 174.826 174.700 -0.044 0.000 0.959 822 T CA -0.329 61.794 62.100 0.037 0.000 0.936 822 T CB -0.451 68.577 68.868 0.267 0.000 1.169 822 T HN 0.266 nan 8.240 nan 0.000 0.532 823 N N 1.598 120.212 118.700 -0.142 0.000 2.735 823 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 823 N C -0.168 175.308 175.510 -0.056 0.000 1.083 823 N CA 0.306 53.286 53.050 -0.116 0.000 0.703 823 N CB -1.573 36.857 38.487 -0.094 0.000 1.005 823 N HN 0.478 nan 8.380 nan 0.000 0.550 824 S N -1.932 113.742 115.700 -0.044 0.000 3.587 824 S HA -0.273 4.197 4.470 -0.000 0.000 0.337 824 S C 1.004 175.595 174.600 -0.015 0.000 1.119 824 S CA 1.241 59.422 58.200 -0.032 0.000 0.976 824 S CB -0.887 62.272 63.200 -0.069 0.000 0.922 824 S HN 0.615 nan 8.310 nan 0.000 0.503 825 Q N -1.380 118.332 119.800 -0.147 0.000 2.339 825 Q HA 0.282 4.622 4.340 -0.000 0.000 0.205 825 Q C 0.105 175.622 176.000 -0.806 0.000 0.925 825 Q CA 0.806 56.325 55.803 -0.474 0.000 0.898 825 Q CB 0.391 28.696 28.738 -0.721 0.000 1.013 825 Q HN 0.642 nan 8.270 nan 0.000 0.504 826 F N -0.807 119.148 119.950 0.008 0.000 2.675 826 F HA 0.417 4.944 4.527 0.000 0.000 0.324 826 F C -0.668 175.114 175.800 -0.030 0.000 1.106 826 F CA -1.100 56.884 58.000 -0.026 0.000 0.970 826 F CB 1.042 40.062 39.000 0.033 0.000 1.385 826 F HN -0.266 nan 8.300 nan 0.000 0.489 827 L N 1.717 123.035 121.223 0.158 0.000 2.264 827 L HA 0.256 4.596 4.340 -0.000 0.000 0.287 827 L C -1.174 175.616 176.870 -0.132 0.000 1.039 827 L CA -0.589 54.181 54.840 -0.117 0.000 0.829 827 L CB 0.538 42.421 42.059 -0.294 0.000 1.211 827 L HN 0.546 nan 8.230 nan 0.000 0.427 828 Y N 3.726 123.878 120.300 -0.247 0.000 2.632 828 Y HA 0.142 4.691 4.550 -0.000 0.000 0.336 828 Y C 0.769 176.502 175.900 -0.278 0.000 1.237 828 Y CA -0.150 57.844 58.100 -0.178 0.000 1.595 828 Y CB -0.051 38.351 38.460 -0.096 0.000 1.508 828 Y HN 0.490 nan 8.280 nan 0.000 0.480 829 F N 2.542 122.349 119.950 -0.239 0.000 2.134 829 F HA 0.021 4.548 4.527 -0.000 0.000 0.299 829 F C 1.468 177.117 175.800 -0.252 0.000 1.097 829 F CA 1.310 59.159 58.000 -0.253 0.000 1.264 829 F CB -0.085 38.689 39.000 -0.378 0.000 1.001 829 F HN 0.442 nan 8.300 nan 0.000 0.479 830 A N -1.943 120.702 122.820 -0.293 0.000 2.586 830 A HA 0.475 4.794 4.320 -0.000 0.000 0.290 830 A C -2.156 174.932 177.584 -0.827 0.000 1.086 830 A CA -1.018 50.764 52.037 -0.426 0.000 0.665 830 A CB 0.201 19.060 19.000 -0.234 0.000 1.279 830 A HN -0.167 nan 8.150 nan 0.000 0.423 831 P HA -0.125 nan 4.420 nan 0.000 0.218 831 P C 0.440 177.562 177.300 -0.297 0.000 1.148 831 P CA 1.874 64.644 63.100 -0.551 0.000 0.822 831 P CB 0.099 31.602 31.700 -0.329 0.000 0.784 832 D N -1.721 118.591 120.400 -0.146 0.000 2.342 832 D HA 0.085 4.725 4.640 -0.000 0.000 0.221 832 D C 0.035 176.328 176.300 -0.011 0.000 1.101 832 D CA -0.006 54.015 54.000 0.035 0.000 0.837 832 D CB -0.171 40.766 40.800 0.227 0.000 0.938 832 D HN 0.100 nan 8.370 nan 0.000 0.508 833 L N 0.897 122.019 121.223 -0.168 0.000 2.595 833 L HA 0.305 4.645 4.340 -0.000 0.000 0.259 833 L C -1.771 175.024 176.870 -0.125 0.000 1.033 833 L CA -0.656 54.079 54.840 -0.175 0.000 0.901 833 L CB 1.765 43.732 42.059 -0.153 0.000 1.151 833 L HN -0.195 nan 8.230 nan 0.000 0.453 834 V N 4.639 124.502 119.914 -0.085 0.000 2.378 834 V HA 0.466 4.586 4.120 -0.000 0.000 0.288 834 V C -0.335 175.883 176.094 0.207 0.000 1.016 834 V CA -0.478 61.814 62.300 -0.013 0.000 0.840 834 V CB 1.383 33.114 31.823 -0.153 0.000 0.994 834 V HN 0.380 nan 8.190 nan 0.000 0.431 835 F N 5.588 125.570 119.950 0.054 0.000 2.420 835 F HA 0.437 4.964 4.527 -0.001 0.000 0.352 835 F C 0.763 176.625 175.800 0.105 0.000 1.108 835 F CA -0.991 57.049 58.000 0.067 0.000 1.162 835 F CB 1.000 40.125 39.000 0.207 0.000 1.118 835 F HN 0.703 nan 8.300 nan 0.000 0.510 836 N N 1.905 120.706 118.700 0.168 0.000 2.604 836 N HA 0.178 4.918 4.740 -0.000 0.000 0.297 836 N C 0.714 176.296 175.510 0.120 0.000 1.266 836 N CA -0.544 52.663 53.050 0.262 0.000 0.961 836 N CB 0.352 38.948 38.487 0.181 0.000 1.166 836 N HN 0.358 nan 8.380 nan 0.000 0.601 837 E N 0.102 120.370 120.200 0.113 0.000 2.097 837 E HA -0.274 4.076 4.350 -0.000 0.000 0.196 837 E C 1.248 177.890 176.600 0.070 0.000 1.000 837 E CA 1.354 57.800 56.400 0.077 0.000 0.804 837 E CB -0.155 29.620 29.700 0.127 0.000 0.740 837 E HN 0.815 nan 8.360 nan 0.000 0.454 838 E N 0.736 120.985 120.200 0.083 0.000 2.038 838 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 838 E C 1.927 178.495 176.600 -0.053 0.000 1.000 838 E CA 1.200 57.641 56.400 0.069 0.000 0.803 838 E CB 0.180 29.885 29.700 0.008 0.000 0.750 838 E HN -0.025 nan 8.360 nan 0.000 0.448 839 K N 0.031 120.289 120.400 -0.237 0.000 2.097 839 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 839 K C 2.175 178.452 176.600 -0.538 0.000 1.049 839 K CA 1.323 57.243 56.287 -0.612 0.000 0.933 839 K CB -0.288 31.479 32.500 -1.222 0.000 0.717 839 K HN 0.353 nan 8.250 nan 0.000 0.442 840 M N -0.058 119.421 119.600 -0.202 0.000 2.117 840 M HA -0.168 4.312 4.480 -0.000 0.000 0.262 840 M C 2.074 178.442 176.300 0.112 0.000 1.065 840 M CA 1.422 56.757 55.300 0.059 0.000 1.114 840 M CB -0.434 32.203 32.600 0.062 0.000 1.361 840 M HN 0.187 nan 8.290 nan 0.000 0.408 841 H N 0.272 119.439 119.070 0.161 0.000 2.326 841 H HA -0.096 4.460 4.556 -0.000 0.000 0.301 841 H C 2.045 177.384 175.328 0.018 0.000 1.081 841 H CA 1.469 57.551 56.048 0.057 0.000 1.334 841 H CB -0.487 29.221 29.762 -0.089 0.000 1.385 841 H HN 0.531 nan 8.280 nan 0.000 0.504 842 Q N 0.508 120.357 119.800 0.082 0.000 2.226 842 Q HA -0.103 4.236 4.340 -0.000 0.000 0.204 842 Q C 2.374 178.391 176.000 0.028 0.000 0.975 842 Q CA 1.562 57.375 55.803 0.017 0.000 0.866 842 Q CB -0.053 28.648 28.738 -0.061 0.000 0.915 842 Q HN 0.418 nan 8.270 nan 0.000 0.440 843 S N -0.113 115.601 115.700 0.024 0.000 2.507 843 S HA 0.071 4.541 4.470 -0.000 0.000 0.235 843 S C 1.379 176.073 174.600 0.156 0.000 0.988 843 S CA 0.485 58.743 58.200 0.096 0.000 0.944 843 S CB -0.049 63.263 63.200 0.187 0.000 0.762 843 S HN 0.437 nan 8.310 nan 0.000 0.526 844 A N 0.851 123.770 122.820 0.166 0.000 2.899 844 A HA -0.188 4.132 4.320 -0.000 0.000 0.257 844 A C 0.745 178.468 177.584 0.231 0.000 1.335 844 A CA 1.351 53.523 52.037 0.226 0.000 0.924 844 A CB -2.708 16.456 19.000 0.273 0.000 1.105 844 A HN 1.307 nan 8.150 nan 0.000 0.765 845 M N -3.675 115.963 119.600 0.063 0.000 3.404 845 M HA 0.510 4.990 4.480 -0.000 0.000 0.398 845 M C 0.454 176.712 176.300 -0.070 0.000 1.599 845 M CA -0.259 54.915 55.300 -0.210 0.000 0.696 845 M CB -0.144 32.003 32.600 -0.754 0.000 1.427 845 M HN 0.354 nan 8.290 nan 0.000 0.502 846 Y N 1.664 121.938 120.300 -0.044 0.000 2.097 846 Y HA -0.221 4.329 4.550 -0.001 0.000 0.282 846 Y C 2.290 178.154 175.900 -0.060 0.000 1.152 846 Y CA 2.697 60.759 58.100 -0.063 0.000 1.136 846 Y CB 0.194 38.633 38.460 -0.035 0.000 0.975 846 Y HN 0.659 nan 8.280 nan 0.000 0.498 847 E N 0.007 120.186 120.200 -0.035 0.000 2.118 847 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 847 E C 2.110 178.609 176.600 -0.168 0.000 0.992 847 E CA 1.528 57.870 56.400 -0.097 0.000 0.804 847 E CB -0.287 29.437 29.700 0.039 0.000 0.741 847 E HN 0.598 nan 8.360 nan 0.000 0.458 848 L N -0.056 121.066 121.223 -0.168 0.000 2.056 848 L HA -0.209 4.131 4.340 -0.000 0.000 0.207 848 L C 2.717 179.481 176.870 -0.178 0.000 1.078 848 L CA 0.742 55.477 54.840 -0.176 0.000 0.749 848 L CB -0.314 41.599 42.059 -0.244 0.000 0.901 848 L HN 0.355 nan 8.230 nan 0.000 0.433 849 C N -0.679 118.502 119.300 -0.198 0.000 2.413 849 C HA -0.154 4.305 4.460 -0.000 0.000 0.276 849 C C 2.902 177.768 174.990 -0.207 0.000 1.248 849 C CA 0.463 59.386 59.018 -0.159 0.000 1.742 849 C CB -0.703 26.972 27.740 -0.108 0.000 2.017 849 C HN 0.530 nan 8.230 nan 0.000 0.481 850 Q N 0.412 120.009 119.800 -0.338 0.000 2.084 850 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 850 Q C 2.481 178.407 176.000 -0.124 0.000 0.978 850 Q CA 2.038 57.690 55.803 -0.253 0.000 0.844 850 Q CB -0.998 27.535 28.738 -0.342 0.000 0.898 850 Q HN 0.761 nan 8.270 nan 0.000 0.426 851 G N 0.513 109.232 108.800 -0.135 0.000 2.446 851 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 851 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 851 G C 1.502 176.331 174.900 -0.119 0.000 1.168 851 G CA 0.907 45.943 45.100 -0.107 0.000 0.771 851 G HN 0.273 nan 8.290 nan 0.000 0.551 852 M N -0.472 119.053 119.600 -0.126 0.000 2.254 852 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 852 M C 2.273 178.467 176.300 -0.177 0.000 1.066 852 M CA 1.047 56.254 55.300 -0.155 0.000 1.123 852 M CB -0.428 32.075 32.600 -0.161 0.000 1.388 852 M HN 0.387 nan 8.290 nan 0.000 0.425 853 H N 0.351 119.282 119.070 -0.232 0.000 2.387 853 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 853 H C 1.837 177.026 175.328 -0.232 0.000 1.090 853 H CA 1.187 57.096 56.048 -0.231 0.000 1.332 853 H CB 0.336 29.980 29.762 -0.197 0.000 1.386 853 H HN 0.344 nan 8.280 nan 0.000 0.516 854 Q N 0.436 120.065 119.800 -0.286 0.000 2.124 854 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 854 Q C 2.550 178.355 176.000 -0.324 0.000 0.977 854 Q CA 0.590 56.208 55.803 -0.309 0.000 0.850 854 Q CB -0.056 28.578 28.738 -0.174 0.000 0.901 854 Q HN 0.539 nan 8.270 nan 0.000 0.429 855 I N 0.658 121.035 120.570 -0.322 0.000 2.226 855 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 855 I C 2.133 177.800 176.117 -0.750 0.000 1.100 855 I CA 1.077 62.131 61.300 -0.410 0.000 1.374 855 I CB -1.208 36.575 38.000 -0.362 0.000 1.057 855 I HN 0.062 nan 8.210 nan 0.000 0.413 856 S N 1.043 116.311 115.700 -0.720 0.000 2.382 856 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 856 S C 2.116 176.414 174.600 -0.504 0.000 1.027 856 S CA 1.075 58.834 58.200 -0.735 0.000 0.991 856 S CB -0.349 62.604 63.200 -0.411 0.000 0.823 856 S HN 0.382 nan 8.310 nan 0.000 0.469 857 L N 1.213 122.156 121.223 -0.467 0.000 2.093 857 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 857 L C 2.679 179.418 176.870 -0.218 0.000 1.085 857 L CA 1.147 55.785 54.840 -0.336 0.000 0.755 857 L CB -0.550 41.276 42.059 -0.387 0.000 0.904 857 L HN 0.376 nan 8.230 nan 0.000 0.435 858 Q N -0.596 119.079 119.800 -0.209 0.000 2.167 858 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 858 Q C 2.222 178.226 176.000 0.006 0.000 0.970 858 Q CA 1.376 57.132 55.803 -0.077 0.000 0.855 858 Q CB -0.133 28.588 28.738 -0.029 0.000 0.911 858 Q HN 0.520 nan 8.270 nan 0.000 0.438 859 F N -0.185 119.537 119.950 -0.381 0.000 2.171 859 F HA -0.235 4.291 4.527 -0.001 0.000 0.300 859 F C 2.235 177.629 175.800 -0.678 0.000 1.090 859 F CA 0.332 57.929 58.000 -0.671 0.000 1.293 859 F CB 0.029 38.323 39.000 -1.176 0.000 1.013 859 F HN -0.056 nan 8.300 nan 0.000 0.486 860 V N 0.373 120.159 119.914 -0.213 0.000 2.307 860 V HA -0.288 3.832 4.120 -0.000 0.000 0.245 860 V C 2.776 178.866 176.094 -0.007 0.000 1.045 860 V CA 2.298 64.600 62.300 0.004 0.000 1.024 860 V CB -1.267 30.582 31.823 0.044 0.000 0.651 860 V HN 0.348 nan 8.190 nan 0.000 0.449 861 R N 0.178 120.656 120.500 -0.036 0.000 2.083 861 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 861 R C 2.089 178.383 176.300 -0.009 0.000 1.137 861 R CA 2.192 58.281 56.100 -0.020 0.000 0.951 861 R CB -1.364 28.920 30.300 -0.027 0.000 0.851 861 R HN 0.605 nan 8.270 nan 0.000 0.434 862 L N -0.223 120.987 121.223 -0.022 0.000 2.395 862 L HA 0.005 4.344 4.340 -0.000 0.000 0.218 862 L C 0.264 177.126 176.870 -0.013 0.000 1.130 862 L CA 0.024 54.853 54.840 -0.018 0.000 0.826 862 L CB -0.019 42.021 42.059 -0.032 0.000 0.941 862 L HN 0.413 nan 8.230 nan 0.000 0.451 863 Q N 0.726 120.523 119.800 -0.005 0.000 2.452 863 Q HA -0.204 4.136 4.340 -0.000 0.000 0.318 863 Q C -0.229 175.813 176.000 0.069 0.000 1.386 863 Q CA 0.500 56.348 55.803 0.076 0.000 0.872 863 Q CB -1.766 27.015 28.738 0.071 0.000 1.151 863 Q HN 0.279 nan 8.270 nan 0.000 0.417 864 L N 0.891 122.080 121.223 -0.056 0.000 2.525 864 L HA 0.106 4.446 4.340 -0.000 0.000 0.278 864 L C 1.027 178.032 176.870 0.226 0.000 1.218 864 L CA 1.229 56.031 54.840 -0.064 0.000 0.878 864 L CB 0.741 42.528 42.059 -0.452 0.000 1.127 864 L HN 0.381 nan 8.230 nan 0.000 0.492 865 T N 1.249 115.908 114.554 0.175 0.000 2.927 865 T HA 0.232 4.582 4.350 -0.000 0.000 0.281 865 T C 0.890 175.746 174.700 0.260 0.000 0.998 865 T CA -0.261 61.998 62.100 0.265 0.000 1.019 865 T CB 0.558 69.513 68.868 0.145 0.000 1.061 865 T HN 0.542 nan 8.240 nan 0.000 0.518 866 F N 1.204 121.259 119.950 0.176 0.000 2.171 866 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 866 F C 2.111 177.847 175.800 -0.107 0.000 1.090 866 F CA 1.488 59.429 58.000 -0.100 0.000 1.293 866 F CB -0.126 38.921 39.000 0.078 0.000 1.013 866 F HN 0.641 nan 8.300 nan 0.000 0.486 867 E N 0.839 121.018 120.200 -0.035 0.000 2.038 867 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 867 E C 2.015 178.502 176.600 -0.188 0.000 1.000 867 E CA 1.969 58.293 56.400 -0.125 0.000 0.803 867 E CB -0.533 29.168 29.700 0.001 0.000 0.750 867 E HN 0.539 nan 8.360 nan 0.000 0.448 868 E N -0.484 119.648 120.200 -0.114 0.000 2.058 868 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 868 E C 2.012 178.508 176.600 -0.172 0.000 0.997 868 E CA 1.272 57.604 56.400 -0.113 0.000 0.801 868 E CB -0.333 29.325 29.700 -0.070 0.000 0.746 868 E HN 0.324 nan 8.360 nan 0.000 0.450 869 Y N 2.000 122.055 120.300 -0.409 0.000 2.128 869 Y HA -0.279 4.271 4.550 -0.001 0.000 0.284 869 Y C 2.601 178.235 175.900 -0.444 0.000 1.154 869 Y CA 2.231 60.021 58.100 -0.516 0.000 1.149 869 Y CB -0.819 36.952 38.460 -1.148 0.000 0.976 869 Y HN 0.092 nan 8.280 nan 0.000 0.505 870 T N -1.340 112.714 114.554 -0.834 0.000 2.788 870 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 870 T C 1.969 176.417 174.700 -0.420 0.000 1.044 870 T CA 1.908 63.540 62.100 -0.781 0.000 1.139 870 T CB -0.964 67.489 68.868 -0.692 0.000 0.867 870 T HN 0.462 nan 8.240 nan 0.000 0.454 871 I N 0.725 121.130 120.570 -0.274 0.000 2.252 871 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 871 I C 2.833 178.849 176.117 -0.169 0.000 1.102 871 I CA 1.356 62.584 61.300 -0.120 0.000 1.385 871 I CB -0.395 37.584 38.000 -0.036 0.000 1.064 871 I HN 0.203 nan 8.210 nan 0.000 0.414 872 M N 0.226 119.704 119.600 -0.205 0.000 2.159 872 M HA -0.235 4.245 4.480 -0.000 0.000 0.263 872 M C 2.341 178.420 176.300 -0.367 0.000 1.063 872 M CA 1.713 56.871 55.300 -0.236 0.000 1.110 872 M CB -0.336 32.197 32.600 -0.112 0.000 1.374 872 M HN 0.065 nan 8.290 nan 0.000 0.411 873 K N 0.221 120.402 120.400 -0.367 0.000 2.097 873 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 873 K C 1.620 178.087 176.600 -0.222 0.000 1.049 873 K CA 1.098 57.167 56.287 -0.363 0.000 0.933 873 K CB 0.060 32.267 32.500 -0.489 0.000 0.717 873 K HN 0.129 nan 8.250 nan 0.000 0.442 874 V N 1.462 121.256 119.914 -0.200 0.000 2.358 874 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 874 V C 2.188 178.128 176.094 -0.256 0.000 1.047 874 V CA 1.492 63.636 62.300 -0.259 0.000 1.035 874 V CB -0.346 31.078 31.823 -0.665 0.000 0.658 874 V HN 0.326 nan 8.190 nan 0.000 0.452 875 L N -0.713 120.382 121.223 -0.213 0.000 2.083 875 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 875 L C 2.383 179.180 176.870 -0.122 0.000 1.083 875 L CA 1.423 56.193 54.840 -0.116 0.000 0.752 875 L CB -0.519 41.515 42.059 -0.042 0.000 0.899 875 L HN 0.317 nan 8.230 nan 0.000 0.433 876 L N -0.658 120.433 121.223 -0.220 0.000 2.093 876 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 876 L C 2.526 179.340 176.870 -0.093 0.000 1.085 876 L CA 0.652 55.355 54.840 -0.228 0.000 0.755 876 L CB -0.429 41.405 42.059 -0.375 0.000 0.904 876 L HN 0.273 nan 8.230 nan 0.000 0.435 877 L N -0.029 121.159 121.223 -0.058 0.000 2.191 877 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 877 L C 1.509 178.442 176.870 0.105 0.000 1.103 877 L CA 1.761 56.618 54.840 0.028 0.000 0.769 877 L CB -0.192 41.857 42.059 -0.016 0.000 0.908 877 L HN 0.169 nan 8.230 nan 0.000 0.438 878 L N -0.548 120.726 121.223 0.086 0.000 3.062 878 L HA 0.253 4.593 4.340 -0.000 0.000 0.255 878 L C 1.370 178.386 176.870 0.243 0.000 1.274 878 L CA 0.491 55.481 54.840 0.249 0.000 1.047 878 L CB -0.331 41.753 42.059 0.042 0.000 1.402 878 L HN 0.327 nan 8.230 nan 0.000 0.550 879 S N -2.746 113.035 115.700 0.136 0.000 2.523 879 S HA 0.163 4.632 4.470 -0.000 0.000 0.217 879 S C 0.632 175.328 174.600 0.160 0.000 0.996 879 S CA -0.235 58.027 58.200 0.104 0.000 0.921 879 S CB 0.380 63.556 63.200 -0.039 0.000 0.829 879 S HN 0.200 nan 8.310 nan 0.000 0.495 880 T N 3.253 117.882 114.554 0.126 0.000 2.928 880 T HA 0.664 5.014 4.350 -0.000 0.000 0.296 880 T C -0.545 174.080 174.700 -0.125 0.000 1.000 880 T CA -0.691 61.452 62.100 0.073 0.000 0.989 880 T CB 1.493 70.482 68.868 0.201 0.000 1.005 880 T HN 0.484 nan 8.240 nan 0.000 0.442 881 I N 0.114 120.522 120.570 -0.270 0.000 3.002 881 I HA 0.787 4.956 4.170 -0.000 0.000 0.310 881 I C -3.111 172.676 176.117 -0.550 0.000 1.087 881 I CA -3.598 57.388 61.300 -0.524 0.000 1.017 881 I CB 2.215 39.885 38.000 -0.551 0.000 1.226 881 I HN 0.239 nan 8.210 nan 0.000 0.443 882 P HA 0.179 nan 4.420 nan 0.000 0.268 882 P C 0.538 177.732 177.300 -0.177 0.000 1.204 882 P CA 0.017 62.897 63.100 -0.367 0.000 0.768 882 P CB 0.891 32.427 31.700 -0.273 0.000 0.842 883 K N 3.123 123.485 120.400 -0.064 0.000 2.173 883 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 883 K C 1.257 177.827 176.600 -0.051 0.000 1.046 883 K CA 2.484 58.747 56.287 -0.040 0.000 0.929 883 K CB -1.740 30.762 32.500 0.003 0.000 0.720 883 K HN 0.761 nan 8.250 nan 0.000 0.453 884 D N -2.157 118.212 120.400 -0.051 0.000 2.289 884 D HA 0.248 4.888 4.640 -0.000 0.000 0.207 884 D C 0.972 177.228 176.300 -0.073 0.000 0.966 884 D CA 0.996 54.967 54.000 -0.048 0.000 0.868 884 D CB -0.182 40.599 40.800 -0.033 0.000 0.943 884 D HN 0.968 nan 8.370 nan 0.000 0.514 885 G N -0.831 107.898 108.800 -0.117 0.000 2.479 885 G HA2 0.018 3.978 3.960 -0.000 0.000 0.686 885 G HA3 0.018 3.978 3.960 -0.000 0.000 0.686 885 G C -0.997 173.803 174.900 -0.168 0.000 1.295 885 G CA -0.459 44.549 45.100 -0.153 0.000 0.922 885 G HN 0.247 nan 8.290 nan 0.000 0.582 886 L N 0.063 121.168 121.223 -0.196 0.000 2.448 886 L HA 0.535 4.875 4.340 -0.000 0.000 0.258 886 L C 2.146 178.958 176.870 -0.097 0.000 1.104 886 L CA -0.445 54.292 54.840 -0.171 0.000 0.800 886 L CB 0.946 42.868 42.059 -0.227 0.000 1.241 886 L HN 0.859 nan 8.230 nan 0.000 0.472 887 K N -0.061 120.295 120.400 -0.074 0.000 2.097 887 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 887 K C 0.623 177.201 176.600 -0.036 0.000 1.049 887 K CA 1.182 57.440 56.287 -0.048 0.000 0.933 887 K CB 0.114 32.589 32.500 -0.042 0.000 0.717 887 K HN 0.432 nan 8.250 nan 0.000 0.442 888 S N 0.321 116.003 115.700 -0.030 0.000 2.399 888 S HA 0.138 4.608 4.470 -0.000 0.000 0.215 888 S C 0.056 174.674 174.600 0.031 0.000 1.456 888 S CA -0.720 57.479 58.200 -0.002 0.000 1.199 888 S CB 1.300 64.502 63.200 0.003 0.000 1.063 888 S HN 0.262 nan 8.310 nan 0.000 0.476 889 Q N 3.666 123.478 119.800 0.020 0.000 2.124 889 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 889 Q C 2.040 178.119 176.000 0.133 0.000 0.977 889 Q CA 2.267 58.109 55.803 0.064 0.000 0.850 889 Q CB -0.367 28.384 28.738 0.022 0.000 0.901 889 Q HN 0.862 nan 8.270 nan 0.000 0.429 890 A N -0.049 122.816 122.820 0.074 0.000 1.902 890 A HA -0.065 4.254 4.320 -0.000 0.000 0.217 890 A C 2.240 179.863 177.584 0.065 0.000 1.181 890 A CA 1.830 53.904 52.037 0.061 0.000 0.623 890 A CB -1.051 17.968 19.000 0.031 0.000 0.818 890 A HN 0.465 nan 8.150 nan 0.000 0.443 891 A N -1.248 121.613 122.820 0.068 0.000 1.930 891 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 891 A C 2.055 179.695 177.584 0.092 0.000 1.175 891 A CA 1.475 53.546 52.037 0.056 0.000 0.627 891 A CB -0.681 18.341 19.000 0.036 0.000 0.815 891 A HN 0.731 nan 8.150 nan 0.000 0.443 892 F N 0.757 120.701 119.950 -0.010 0.000 2.102 892 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 892 F C 2.139 177.952 175.800 0.021 0.000 1.105 892 F CA 2.181 60.185 58.000 0.007 0.000 1.239 892 F CB -0.120 38.873 39.000 -0.011 0.000 0.991 892 F HN 0.253 nan 8.300 nan 0.000 0.474 893 E N 0.836 121.058 120.200 0.037 0.000 2.118 893 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 893 E C 2.127 178.658 176.600 -0.114 0.000 0.992 893 E CA 1.646 58.002 56.400 -0.075 0.000 0.804 893 E CB -0.437 29.303 29.700 0.066 0.000 0.741 893 E HN 0.695 nan 8.360 nan 0.000 0.458 894 E N -0.432 119.734 120.200 -0.056 0.000 2.072 894 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 894 E C 2.136 178.699 176.600 -0.061 0.000 0.985 894 E CA 1.319 57.692 56.400 -0.045 0.000 0.801 894 E CB -0.201 29.488 29.700 -0.019 0.000 0.750 894 E HN 0.351 nan 8.360 nan 0.000 0.452 895 M N 0.315 119.874 119.600 -0.069 0.000 2.132 895 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 895 M C 2.511 178.808 176.300 -0.004 0.000 1.065 895 M CA 1.445 56.745 55.300 -0.000 0.000 1.122 895 M CB -0.040 32.590 32.600 0.050 0.000 1.365 895 M HN -0.015 nan 8.290 nan 0.000 0.411 896 R N -0.247 120.113 120.500 -0.234 0.000 2.073 896 R HA -0.156 4.183 4.340 -0.000 0.000 0.234 896 R C 2.174 178.439 176.300 -0.057 0.000 1.134 896 R CA 2.377 58.338 56.100 -0.232 0.000 0.952 896 R CB -0.534 29.434 30.300 -0.554 0.000 0.850 896 R HN 0.625 nan 8.270 nan 0.000 0.433 897 T N -1.866 112.645 114.554 -0.071 0.000 2.788 897 T HA -0.110 4.239 4.350 -0.000 0.000 0.268 897 T C 1.489 176.187 174.700 -0.003 0.000 1.044 897 T CA 1.755 63.848 62.100 -0.011 0.000 1.139 897 T CB -0.572 68.284 68.868 -0.019 0.000 0.867 897 T HN 0.426 nan 8.240 nan 0.000 0.454 898 N N 0.054 118.729 118.700 -0.041 0.000 2.120 898 N HA -0.050 4.690 4.740 -0.000 0.000 0.188 898 N C 1.617 177.025 175.510 -0.170 0.000 1.024 898 N CA 1.257 54.235 53.050 -0.121 0.000 0.852 898 N CB -0.268 38.104 38.487 -0.192 0.000 1.003 898 N HN 0.379 nan 8.380 nan 0.000 0.424 899 Y N 1.109 121.386 120.300 -0.040 0.000 2.395 899 Y HA 0.063 4.613 4.550 -0.001 0.000 0.293 899 Y C 1.979 177.887 175.900 0.013 0.000 1.123 899 Y CA 0.541 58.623 58.100 -0.031 0.000 1.227 899 Y CB -0.013 38.414 38.460 -0.055 0.000 1.012 899 Y HN 0.060 nan 8.280 nan 0.000 0.552 900 I N 0.082 120.759 120.570 0.179 0.000 2.315 900 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 900 I C 2.618 178.834 176.117 0.164 0.000 1.117 900 I CA 1.476 62.914 61.300 0.230 0.000 1.404 900 I CB -0.565 37.615 38.000 0.300 0.000 1.071 900 I HN 0.184 nan 8.210 nan 0.000 0.419 901 K N 0.512 120.952 120.400 0.066 0.000 2.057 901 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 901 K C 1.903 178.490 176.600 -0.021 0.000 1.049 901 K CA 1.547 57.835 56.287 0.002 0.000 0.931 901 K CB -0.831 31.647 32.500 -0.037 0.000 0.714 901 K HN 0.293 nan 8.250 nan 0.000 0.440 902 E N 0.134 120.313 120.200 -0.035 0.000 2.085 902 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 902 E C 2.083 178.681 176.600 -0.002 0.000 0.994 902 E CA 1.354 57.727 56.400 -0.045 0.000 0.801 902 E CB -0.374 29.284 29.700 -0.070 0.000 0.743 902 E HN 0.420 nan 8.360 nan 0.000 0.453 903 L N 1.015 122.270 121.223 0.054 0.000 2.056 903 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 903 L C 2.686 179.615 176.870 0.097 0.000 1.078 903 L CA 2.619 57.504 54.840 0.075 0.000 0.749 903 L CB -0.785 41.334 42.059 0.101 0.000 0.901 903 L HN 0.039 nan 8.230 nan 0.000 0.433 904 R N 0.205 120.755 120.500 0.083 0.000 2.083 904 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 904 R C 2.297 178.482 176.300 -0.192 0.000 1.137 904 R CA 2.118 58.121 56.100 -0.161 0.000 0.951 904 R CB -1.430 28.660 30.300 -0.350 0.000 0.851 904 R HN 0.556 nan 8.270 nan 0.000 0.434 905 K N -0.632 119.694 120.400 -0.124 0.000 2.097 905 K HA -0.078 4.241 4.320 -0.000 0.000 0.206 905 K C 2.304 178.851 176.600 -0.088 0.000 1.049 905 K CA 1.533 57.753 56.287 -0.113 0.000 0.933 905 K CB -0.183 32.268 32.500 -0.081 0.000 0.717 905 K HN 0.299 nan 8.250 nan 0.000 0.442 906 M N 1.236 120.801 119.600 -0.058 0.000 2.202 906 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 906 M C 1.716 177.990 176.300 -0.044 0.000 1.063 906 M CA 1.443 56.719 55.300 -0.040 0.000 1.097 906 M CB -0.064 32.522 32.600 -0.024 0.000 1.382 906 M HN 0.036 nan 8.290 nan 0.000 0.413 907 V N -2.193 117.687 119.914 -0.057 0.000 3.646 907 V HA 0.186 4.306 4.120 -0.000 0.000 0.277 907 V C 0.934 176.962 176.094 -0.109 0.000 1.274 907 V CA 0.517 62.780 62.300 -0.062 0.000 1.164 907 V CB -2.381 29.426 31.823 -0.027 0.000 0.926 907 V HN 0.548 nan 8.190 nan 0.000 0.442 911 P HA 0.022 nan 4.420 nan 0.000 0.021 911 P C -0.225 177.069 177.300 -0.010 0.000 0.603 911 P CA 1.258 64.354 63.100 -0.007 0.000 1.036 911 P CB -1.497 30.200 31.700 -0.004 0.000 1.899 912 N N 2.241 120.934 118.700 -0.011 0.000 2.365 912 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 912 N C 0.122 175.630 175.510 -0.003 0.000 1.288 912 N CA 0.680 53.723 53.050 -0.013 0.000 0.869 912 N CB 0.414 38.896 38.487 -0.008 0.000 1.071 912 N HN 0.631 nan 8.380 nan 0.000 0.480 913 N N 1.245 119.941 118.700 -0.006 0.000 2.710 913 N HA -0.006 4.734 4.740 -0.000 0.000 0.244 913 N C 0.776 176.298 175.510 0.020 0.000 1.321 913 N CA -0.214 52.843 53.050 0.012 0.000 0.758 913 N CB 0.497 38.990 38.487 0.009 0.000 1.284 913 N HN 0.405 nan 8.380 nan 0.000 0.530 914 S N 0.276 116.009 115.700 0.054 0.000 2.380 914 S HA -0.169 4.301 4.470 -0.000 0.000 0.229 914 S C 1.978 176.711 174.600 0.221 0.000 1.043 914 S CA 1.643 59.922 58.200 0.132 0.000 1.038 914 S CB -0.670 62.666 63.200 0.227 0.000 0.872 914 S HN 0.468 nan 8.310 nan 0.000 0.456 915 G N 1.209 110.106 108.800 0.162 0.000 2.459 915 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 915 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 915 G C 1.856 176.836 174.900 0.134 0.000 1.183 915 G CA 1.845 47.037 45.100 0.153 0.000 0.776 915 G HN 0.849 nan 8.290 nan 0.000 0.552 916 Q N 0.223 120.069 119.800 0.076 0.000 2.124 916 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 916 Q C 2.765 178.793 176.000 0.047 0.000 0.977 916 Q CA 2.052 57.889 55.803 0.056 0.000 0.850 916 Q CB -0.889 27.866 28.738 0.029 0.000 0.901 916 Q HN 0.495 nan 8.270 nan 0.000 0.429 917 S N -0.562 115.133 115.700 -0.009 0.000 2.356 917 S HA -0.131 4.339 4.470 -0.000 0.000 0.223 917 S C 1.696 176.231 174.600 -0.108 0.000 1.032 917 S CA 1.191 59.317 58.200 -0.125 0.000 1.005 917 S CB -0.454 62.573 63.200 -0.288 0.000 0.867 917 S HN 0.841 nan 8.310 nan 0.000 0.449 918 W N 1.921 123.265 121.300 0.074 0.000 2.402 918 W HA -0.029 4.631 4.660 0.000 0.000 0.286 918 W C 2.638 179.270 176.519 0.189 0.000 1.221 918 W CA 0.306 57.727 57.345 0.126 0.000 1.257 918 W CB -0.278 29.220 29.460 0.064 0.000 1.120 918 W HN 0.349 nan 8.180 nan 0.000 0.551 919 Q N 0.026 120.013 119.800 0.313 0.000 2.084 919 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 919 Q C 2.245 178.402 176.000 0.262 0.000 0.978 919 Q CA 1.553 57.489 55.803 0.222 0.000 0.844 919 Q CB -0.346 28.462 28.738 0.117 0.000 0.898 919 Q HN 0.277 nan 8.270 nan 0.000 0.426 920 R N -0.111 120.504 120.500 0.191 0.000 2.066 920 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 920 R C 2.097 178.498 176.300 0.168 0.000 1.131 920 R CA 1.147 57.333 56.100 0.142 0.000 0.955 920 R CB -0.298 30.045 30.300 0.072 0.000 0.851 920 R HN 0.218 nan 8.270 nan 0.000 0.432 921 F N 0.544 120.527 119.950 0.056 0.000 2.120 921 F HA -0.318 4.208 4.527 -0.001 0.000 0.300 921 F C 1.996 177.877 175.800 0.136 0.000 1.095 921 F CA 1.986 60.010 58.000 0.041 0.000 1.249 921 F CB -0.630 38.383 39.000 0.023 0.000 0.995 921 F HN 0.153 nan 8.300 nan 0.000 0.480 922 Y N 0.959 121.403 120.300 0.239 0.000 2.181 922 Y HA -0.256 4.294 4.550 0.000 0.000 0.288 922 Y C 2.473 178.389 175.900 0.027 0.000 1.146 922 Y CA 2.166 60.368 58.100 0.171 0.000 1.164 922 Y CB -0.663 37.929 38.460 0.220 0.000 0.982 922 Y HN 0.221 nan 8.280 nan 0.000 0.515 923 Q N 0.032 119.917 119.800 0.141 0.000 2.084 923 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 923 Q C 2.260 178.184 176.000 -0.126 0.000 0.978 923 Q CA 2.000 57.806 55.803 0.004 0.000 0.844 923 Q CB -0.180 28.610 28.738 0.087 0.000 0.898 923 Q HN 0.538 nan 8.270 nan 0.000 0.426 924 L N 0.092 121.214 121.223 -0.168 0.000 2.109 924 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 924 L C 2.610 179.253 176.870 -0.379 0.000 1.086 924 L CA 1.489 56.186 54.840 -0.237 0.000 0.760 924 L CB -0.864 41.041 42.059 -0.256 0.000 0.910 924 L HN 0.387 nan 8.230 nan 0.000 0.437 925 T N -2.977 111.237 114.554 -0.567 0.000 2.904 925 T HA -0.078 4.272 4.350 -0.000 0.000 0.267 925 T C 2.189 176.763 174.700 -0.211 0.000 1.059 925 T CA 1.231 62.901 62.100 -0.718 0.000 1.137 925 T CB -0.292 67.892 68.868 -1.140 0.000 0.879 925 T HN 0.312 nan 8.240 nan 0.000 0.467 926 K N 1.183 121.520 120.400 -0.105 0.000 2.057 926 K HA 0.229 4.549 4.320 -0.000 0.000 0.206 926 K C 2.226 178.799 176.600 -0.046 0.000 1.050 926 K CA 1.414 57.645 56.287 -0.093 0.000 0.935 926 K CB -1.301 30.935 32.500 -0.439 0.000 0.715 926 K HN 0.371 nan 8.250 nan 0.000 0.439 927 L N 0.542 121.720 121.223 -0.076 0.000 2.027 927 L HA 0.042 4.382 4.340 -0.000 0.000 0.206 927 L C 2.451 179.313 176.870 -0.014 0.000 1.074 927 L CA 1.461 56.301 54.840 -0.001 0.000 0.745 927 L CB -0.340 41.756 42.059 0.061 0.000 0.898 927 L HN 0.414 nan 8.230 nan 0.000 0.433 928 L N -0.676 120.487 121.223 -0.099 0.000 2.012 928 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 928 L C 2.272 179.070 176.870 -0.121 0.000 1.073 928 L CA 1.539 56.277 54.840 -0.169 0.000 0.748 928 L CB -0.841 41.093 42.059 -0.208 0.000 0.891 928 L HN 0.266 nan 8.230 nan 0.000 0.431 929 D N -0.453 119.964 120.400 0.029 0.000 2.149 929 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 929 D C 2.379 178.755 176.300 0.127 0.000 0.990 929 D CA 1.642 55.735 54.000 0.155 0.000 0.839 929 D CB -0.121 40.917 40.800 0.397 0.000 0.948 929 D HN 0.342 nan 8.370 nan 0.000 0.460 930 S N -0.505 115.242 115.700 0.078 0.000 2.474 930 S HA -0.103 4.366 4.470 -0.000 0.000 0.235 930 S C 1.841 176.452 174.600 0.018 0.000 0.997 930 S CA 0.480 58.722 58.200 0.070 0.000 0.949 930 S CB -0.170 63.055 63.200 0.042 0.000 0.766 930 S HN 0.048 nan 8.310 nan 0.000 0.517 931 M N 1.471 121.027 119.600 -0.074 0.000 2.296 931 M HA -0.005 4.475 4.480 -0.000 0.000 0.265 931 M C 1.931 178.151 176.300 -0.134 0.000 1.064 931 M CA 1.217 56.438 55.300 -0.130 0.000 1.109 931 M CB -1.542 30.913 32.600 -0.241 0.000 1.396 931 M HN 0.451 nan 8.290 nan 0.000 0.430 932 H N 0.385 119.413 119.070 -0.070 0.000 2.321 932 H HA -0.124 4.431 4.556 -0.001 0.000 0.300 932 H C 1.579 176.910 175.328 0.005 0.000 1.087 932 H CA 1.573 57.580 56.048 -0.068 0.000 1.319 932 H CB -0.289 29.381 29.762 -0.153 0.000 1.379 932 H HN 0.316 nan 8.280 nan 0.000 0.501 933 D N 0.424 120.929 120.400 0.174 0.000 2.144 933 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 933 D C 2.393 178.724 176.300 0.052 0.000 0.984 933 D CA 0.343 54.412 54.000 0.116 0.000 0.834 933 D CB -0.407 40.458 40.800 0.108 0.000 0.955 933 D HN 0.153 nan 8.370 nan 0.000 0.465 934 L N 0.433 121.669 121.223 0.021 0.000 2.017 934 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 934 L C 2.176 179.020 176.870 -0.043 0.000 1.073 934 L CA 1.350 56.178 54.840 -0.020 0.000 0.745 934 L CB -0.509 41.527 42.059 -0.038 0.000 0.894 934 L HN -0.117 nan 8.230 nan 0.000 0.432 935 V N -0.961 118.922 119.914 -0.051 0.000 2.407 935 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 935 V C 2.615 178.667 176.094 -0.071 0.000 1.055 935 V CA 1.761 64.006 62.300 -0.092 0.000 1.049 935 V CB -0.628 31.133 31.823 -0.104 0.000 0.662 935 V HN 0.494 nan 8.190 nan 0.000 0.455 936 S N -0.084 115.616 115.700 -0.001 0.000 2.370 936 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 936 S C 1.745 176.341 174.600 -0.007 0.000 1.033 936 S CA 1.697 59.907 58.200 0.017 0.000 1.011 936 S CB -0.387 62.853 63.200 0.067 0.000 0.852 936 S HN 0.634 nan 8.310 nan 0.000 0.457 937 D N 1.279 121.678 120.400 -0.001 0.000 2.144 937 D HA 0.001 4.641 4.640 -0.000 0.000 0.200 937 D C 1.903 178.202 176.300 -0.002 0.000 0.978 937 D CA 0.653 54.660 54.000 0.011 0.000 0.833 937 D CB -0.349 40.457 40.800 0.010 0.000 0.961 937 D HN 0.315 nan 8.370 nan 0.000 0.470 938 L N 0.216 121.403 121.223 -0.060 0.000 2.046 938 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 938 L C 2.523 179.332 176.870 -0.102 0.000 1.077 938 L CA 0.669 55.461 54.840 -0.081 0.000 0.747 938 L CB -0.327 41.642 42.059 -0.149 0.000 0.896 938 L HN 0.025 nan 8.230 nan 0.000 0.432 939 L N -0.490 120.589 121.223 -0.241 0.000 2.093 939 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 939 L C 2.591 179.112 176.870 -0.581 0.000 1.085 939 L CA 1.119 55.614 54.840 -0.575 0.000 0.755 939 L CB -0.422 41.253 42.059 -0.639 0.000 0.904 939 L HN 0.335 nan 8.230 nan 0.000 0.435 940 E N 0.136 120.239 120.200 -0.162 0.000 2.077 940 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 940 E C 2.131 178.833 176.600 0.170 0.000 0.989 940 E CA 1.411 57.844 56.400 0.055 0.000 0.800 940 E CB -0.094 29.665 29.700 0.098 0.000 0.746 940 E HN 0.391 nan 8.360 nan 0.000 0.452 941 F N 0.459 120.428 119.950 0.031 0.000 2.146 941 F HA -0.209 4.317 4.527 -0.000 0.000 0.298 941 F C 2.513 178.451 175.800 0.231 0.000 1.096 941 F CA 1.484 59.563 58.000 0.133 0.000 1.275 941 F CB -0.470 38.578 39.000 0.080 0.000 1.008 941 F HN 0.225 nan 8.300 nan 0.000 0.480 942 C N 0.493 120.009 119.300 0.361 0.000 2.413 942 C HA -0.228 4.232 4.460 -0.000 0.000 0.276 942 C C 2.838 178.090 174.990 0.436 0.000 1.236 942 C CA 1.192 60.438 59.018 0.380 0.000 1.735 942 C CB -1.702 26.169 27.740 0.218 0.000 2.031 942 C HN 0.501 nan 8.230 nan 0.000 0.474 943 F N 0.032 120.143 119.950 0.269 0.000 2.171 943 F HA 0.013 4.540 4.527 -0.000 0.000 0.300 943 F C 2.239 178.167 175.800 0.213 0.000 1.090 943 F CA 1.390 59.509 58.000 0.198 0.000 1.293 943 F CB -1.883 37.204 39.000 0.145 0.000 1.013 943 F HN 0.414 nan 8.300 nan 0.000 0.486 944 Y N 1.593 122.051 120.300 0.263 0.000 2.114 944 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 944 Y C 2.779 178.725 175.900 0.077 0.000 1.143 944 Y CA 2.479 60.642 58.100 0.106 0.000 1.135 944 Y CB -0.867 37.577 38.460 -0.027 0.000 0.980 944 Y HN 0.130 nan 8.280 nan 0.000 0.499 945 T N -1.794 112.787 114.554 0.044 0.000 2.867 945 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 945 T C 1.808 176.631 174.700 0.205 0.000 1.057 945 T CA 1.314 63.440 62.100 0.043 0.000 1.136 945 T CB -1.216 67.790 68.868 0.230 0.000 0.874 945 T HN 0.407 nan 8.240 nan 0.000 0.466 946 F N 2.094 122.095 119.950 0.085 0.000 2.113 946 F HA 0.150 4.677 4.527 -0.000 0.000 0.297 946 F C 2.781 178.470 175.800 -0.185 0.000 1.103 946 F CA 1.140 58.967 58.000 -0.289 0.000 1.248 946 F CB -0.277 38.497 39.000 -0.377 0.000 0.999 946 F HN -0.030 nan 8.300 nan 0.000 0.475 947 R N 0.089 120.582 120.500 -0.011 0.000 2.096 947 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 947 R C 0.686 176.867 176.300 -0.199 0.000 1.127 947 R CA 1.449 57.485 56.100 -0.108 0.000 0.968 947 R CB -0.132 30.156 30.300 -0.020 0.000 0.861 947 R HN 0.197 nan 8.270 nan 0.000 0.440 948 E N -0.129 119.917 120.200 -0.255 0.000 2.499 948 E HA 0.023 4.372 4.350 -0.000 0.000 0.207 948 E C 1.046 177.564 176.600 -0.137 0.000 1.034 948 E CA 0.090 56.351 56.400 -0.232 0.000 1.098 948 E CB 1.027 30.489 29.700 -0.396 0.000 1.148 948 E HN 0.322 nan 8.360 nan 0.000 0.447 949 S N -0.343 115.294 115.700 -0.106 0.000 2.370 949 S HA -0.268 4.201 4.470 -0.000 0.000 0.226 949 S C 1.975 176.584 174.600 0.015 0.000 1.033 949 S CA 1.565 59.772 58.200 0.011 0.000 1.011 949 S CB -0.387 62.801 63.200 -0.020 0.000 0.852 949 S HN 0.462 nan 8.310 nan 0.000 0.457 950 H N 2.335 121.357 119.070 -0.080 0.000 2.293 950 H HA 0.181 4.737 4.556 -0.000 0.000 0.300 950 H C 2.289 177.593 175.328 -0.039 0.000 1.082 950 H CA 1.877 57.892 56.048 -0.055 0.000 1.308 950 H CB -0.930 28.792 29.762 -0.067 0.000 1.375 950 H HN 0.450 nan 8.280 nan 0.000 0.495 951 A N 0.491 123.250 122.820 -0.102 0.000 1.933 951 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 951 A C 2.399 179.908 177.584 -0.125 0.000 1.175 951 A CA 1.665 53.622 52.037 -0.134 0.000 0.628 951 A CB -0.768 18.207 19.000 -0.040 0.000 0.814 951 A HN 0.496 nan 8.150 nan 0.000 0.444 952 L N -2.005 119.165 121.223 -0.087 0.000 2.492 952 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 952 L C 0.412 177.260 176.870 -0.038 0.000 1.132 952 L CA 0.540 55.354 54.840 -0.043 0.000 0.850 952 L CB -0.205 41.842 42.059 -0.021 0.000 0.966 952 L HN 0.357 nan 8.230 nan 0.000 0.454 953 K N -0.407 119.951 120.400 -0.070 0.000 3.117 953 K HA -0.138 4.182 4.320 -0.000 0.000 0.269 953 K C -0.581 176.014 176.600 -0.008 0.000 1.098 953 K CA 0.009 56.263 56.287 -0.055 0.000 0.785 953 K CB -1.976 30.488 32.500 -0.059 0.000 1.242 953 K HN 0.068 nan 8.250 nan 0.000 0.491 954 V N 1.682 121.610 119.914 0.024 0.000 2.370 954 V HA 0.143 4.263 4.120 -0.000 0.000 0.279 954 V C 0.579 176.689 176.094 0.027 0.000 1.029 954 V CA -0.437 61.865 62.300 0.004 0.000 0.870 954 V CB 1.418 33.258 31.823 0.029 0.000 0.984 954 V HN 0.158 nan 8.190 nan 0.000 0.451 955 E N 4.135 124.302 120.200 -0.055 0.000 2.242 955 E HA 0.593 4.942 4.350 -0.000 0.000 0.275 955 E C -1.491 175.042 176.600 -0.112 0.000 1.002 955 E CA -0.401 56.014 56.400 0.026 0.000 0.841 955 E CB 1.716 31.430 29.700 0.022 0.000 1.109 955 E HN 0.482 nan 8.360 nan 0.000 0.394 956 F N 2.021 122.023 119.950 0.087 0.000 2.529 956 F HA 0.331 4.858 4.527 -0.000 0.000 0.320 956 F C -1.938 173.919 175.800 0.096 0.000 1.118 956 F CA -2.216 55.862 58.000 0.129 0.000 0.915 956 F CB 1.445 40.581 39.000 0.227 0.000 1.161 956 F HN 0.277 nan 8.300 nan 0.000 0.445 957 P HA 0.246 nan 4.420 nan 0.000 0.276 957 P C 0.188 177.577 177.300 0.148 0.000 1.244 957 P CA -0.224 62.965 63.100 0.148 0.000 0.801 957 P CB 1.302 33.064 31.700 0.104 0.000 1.006 958 A N 1.975 124.854 122.820 0.100 0.000 1.903 958 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 958 A C 2.168 179.781 177.584 0.049 0.000 1.191 958 A CA 2.729 54.810 52.037 0.074 0.000 0.638 958 A CB -1.340 17.691 19.000 0.052 0.000 0.823 958 A HN 0.600 nan 8.150 nan 0.000 0.451 959 M N -1.164 118.459 119.600 0.039 0.000 2.108 959 M HA -0.091 4.389 4.480 -0.000 0.000 0.261 959 M C 1.671 177.936 176.300 -0.058 0.000 1.066 959 M CA 1.710 57.009 55.300 -0.001 0.000 1.107 959 M CB -0.545 32.064 32.600 0.015 0.000 1.356 959 M HN 0.245 nan 8.290 nan 0.000 0.406 960 L N -0.996 120.222 121.223 -0.008 0.000 2.156 960 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 960 L C 2.288 179.102 176.870 -0.093 0.000 1.095 960 L CA 0.932 55.726 54.840 -0.077 0.000 0.770 960 L CB -0.746 41.412 42.059 0.165 0.000 0.914 960 L HN 0.162 nan 8.230 nan 0.000 0.439 961 V N -0.623 119.325 119.914 0.056 0.000 2.343 961 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 961 V C 2.493 178.543 176.094 -0.073 0.000 1.051 961 V CA 1.850 64.199 62.300 0.082 0.000 1.036 961 V CB -0.487 31.439 31.823 0.173 0.000 0.654 961 V HN 0.535 nan 8.190 nan 0.000 0.451 962 E N 0.133 120.288 120.200 -0.074 0.000 2.031 962 E HA -0.227 4.122 4.350 -0.000 0.000 0.193 962 E C 2.220 178.708 176.600 -0.187 0.000 0.994 962 E CA 1.844 58.185 56.400 -0.099 0.000 0.800 962 E CB -0.152 29.507 29.700 -0.068 0.000 0.752 962 E HN 0.599 nan 8.360 nan 0.000 0.447 963 I N 0.693 121.094 120.570 -0.282 0.000 2.142 963 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 963 I C 2.441 178.296 176.117 -0.436 0.000 1.078 963 I CA 1.027 62.075 61.300 -0.420 0.000 1.343 963 I CB -0.194 37.359 38.000 -0.745 0.000 1.046 963 I HN 0.193 nan 8.210 nan 0.000 0.405 964 I N -0.091 120.170 120.570 -0.515 0.000 2.315 964 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 964 I C 2.577 178.345 176.117 -0.582 0.000 1.117 964 I CA 1.033 62.003 61.300 -0.550 0.000 1.404 964 I CB -0.349 37.096 38.000 -0.925 0.000 1.071 964 I HN 0.114 nan 8.210 nan 0.000 0.419 965 S N 0.233 115.642 115.700 -0.485 0.000 2.400 965 S HA -0.262 4.208 4.470 -0.000 0.000 0.232 965 S C 1.626 176.096 174.600 -0.217 0.000 1.025 965 S CA 1.989 60.031 58.200 -0.264 0.000 0.993 965 S CB -0.350 62.789 63.200 -0.102 0.000 0.808 965 S HN 0.563 nan 8.310 nan 0.000 0.478 966 D N 0.203 120.472 120.400 -0.218 0.000 2.149 966 D HA -0.055 4.585 4.640 -0.000 0.000 0.206 966 D C 2.198 178.365 176.300 -0.221 0.000 0.967 966 D CA 0.787 54.681 54.000 -0.177 0.000 0.848 966 D CB -0.007 40.705 40.800 -0.146 0.000 0.998 966 D HN 0.095 nan 8.370 nan 0.000 0.474 967 Q N 0.220 119.872 119.800 -0.248 0.000 2.083 967 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 967 Q C 2.447 178.245 176.000 -0.336 0.000 0.969 967 Q CA 0.443 56.109 55.803 -0.229 0.000 0.838 967 Q CB -0.497 28.244 28.738 0.004 0.000 0.900 967 Q HN 0.428 nan 8.270 nan 0.000 0.436 968 L N 1.598 122.456 121.223 -0.609 0.000 1.971 968 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 968 L C -0.634 175.884 176.870 -0.587 0.000 1.072 968 L CA 1.854 56.019 54.840 -1.125 0.000 0.758 968 L CB -1.188 40.289 42.059 -0.970 0.000 0.889 968 L HN 0.168 nan 8.230 nan 0.000 0.433 969 P HA -0.177 nan 4.420 nan 0.000 0.217 969 P C 1.100 178.319 177.300 -0.134 0.000 1.150 969 P CA 1.600 64.584 63.100 -0.193 0.000 0.832 969 P CB -0.057 31.561 31.700 -0.136 0.000 0.787 970 K N -0.249 120.066 120.400 -0.142 0.000 2.025 970 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 970 K C 2.212 178.803 176.600 -0.015 0.000 1.049 970 K CA 1.174 57.421 56.287 -0.067 0.000 0.933 970 K CB -0.735 31.698 32.500 -0.112 0.000 0.714 970 K HN -0.030 nan 8.250 nan 0.000 0.438 971 V N 1.907 121.800 119.914 -0.036 0.000 2.307 971 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 971 V C 1.940 178.085 176.094 0.085 0.000 1.045 971 V CA 1.718 64.073 62.300 0.092 0.000 1.024 971 V CB -0.377 31.605 31.823 0.266 0.000 0.651 971 V HN 0.319 nan 8.190 nan 0.000 0.449 972 E N 0.662 120.866 120.200 0.007 0.000 2.268 972 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 972 E C 2.077 178.693 176.600 0.025 0.000 0.995 972 E CA 1.398 57.815 56.400 0.028 0.000 0.836 972 E CB -0.143 29.538 29.700 -0.032 0.000 0.763 972 E HN 0.729 nan 8.360 nan 0.000 0.491 973 S N -0.804 114.902 115.700 0.009 0.000 2.631 973 S HA 0.197 4.667 4.470 -0.000 0.000 0.217 973 S C 1.443 176.064 174.600 0.035 0.000 0.958 973 S CA 0.260 58.470 58.200 0.017 0.000 0.920 973 S CB 0.484 63.686 63.200 0.004 0.000 0.776 973 S HN 0.319 nan 8.310 nan 0.000 0.517 974 G N 2.169 111.001 108.800 0.053 0.000 2.143 974 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.248 974 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.248 974 G C 0.570 175.513 174.900 0.071 0.000 0.991 974 G CA 0.321 45.458 45.100 0.062 0.000 0.689 974 G HN 0.595 nan 8.290 nan 0.000 0.522 975 N N 0.291 119.044 118.700 0.088 0.000 2.463 975 N HA 0.256 4.996 4.740 -0.000 0.000 0.181 975 N C 1.275 176.893 175.510 0.180 0.000 1.078 975 N CA 0.665 53.782 53.050 0.112 0.000 0.902 975 N CB -0.072 38.489 38.487 0.123 0.000 0.970 975 N HN 0.687 nan 8.380 nan 0.000 0.451 976 A N 1.539 124.495 122.820 0.226 0.000 2.302 976 A HA 0.195 4.514 4.320 -0.000 0.000 0.295 976 A C -0.101 177.559 177.584 0.127 0.000 1.235 976 A CA -0.310 51.908 52.037 0.303 0.000 0.876 976 A CB 0.313 19.526 19.000 0.355 0.000 1.133 976 A HN 0.253 nan 8.150 nan 0.000 0.533 977 K N 4.495 124.917 120.400 0.038 0.000 2.263 977 K HA 0.487 4.806 4.320 -0.000 0.000 0.272 977 K C -2.928 173.638 176.600 -0.057 0.000 1.033 977 K CA -1.950 54.329 56.287 -0.014 0.000 0.884 977 K CB 1.113 33.588 32.500 -0.042 0.000 1.107 977 K HN 0.330 nan 8.250 nan 0.000 0.460 978 P HA 0.137 nan 4.420 nan 0.000 0.279 978 P C -1.027 176.109 177.300 -0.273 0.000 1.239 978 P CA -0.275 62.574 63.100 -0.419 0.000 0.789 978 P CB 0.711 31.900 31.700 -0.851 0.000 0.933 979 L N 3.863 124.957 121.223 -0.215 0.000 2.296 979 L HA 0.452 4.792 4.340 -0.000 0.000 0.286 979 L C -0.363 176.417 176.870 -0.150 0.000 1.023 979 L CA -0.669 54.122 54.840 -0.082 0.000 0.812 979 L CB 0.535 42.576 42.059 -0.030 0.000 1.223 979 L HN 0.380 nan 8.230 nan 0.000 0.421 980 Y N 1.212 121.458 120.300 -0.089 0.000 2.528 980 Y HA 0.341 4.892 4.550 0.000 0.000 0.335 980 Y C 0.393 176.159 175.900 -0.223 0.000 1.093 980 Y CA -0.377 57.696 58.100 -0.045 0.000 1.134 980 Y CB 1.634 40.108 38.460 0.023 0.000 1.253 980 Y HN 0.340 nan 8.280 nan 0.000 0.478 981 F N -1.051 118.908 119.950 0.016 0.000 2.446 981 F HA 0.082 4.608 4.527 -0.001 0.000 0.292 981 F C 0.887 176.489 175.800 -0.330 0.000 1.096 981 F CA 0.530 58.386 58.000 -0.240 0.000 1.438 981 F CB 0.295 38.985 39.000 -0.516 0.000 1.107 981 F HN 0.438 nan 8.300 nan 0.000 0.546 982 H N 0.000 119.258 119.070 0.314 0.000 2.539 982 H HA 0.000 4.556 4.556 0.000 0.000 0.296 982 H CA 0.000 56.161 56.048 0.189 0.000 1.023 982 H CB 0.000 29.851 29.762 0.148 0.000 1.292 982 H HN 0.000 nan 8.280 nan 0.000 0.496