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 2zvf_1_D DATA FIRST_RESID 737 DATA SEQUENCE GEAAIEAVEE XERLLREASS ILRVEPAKLP KTVERFFEEW KDQRKEIERL DATA SEQUENCE KSVIADLWAD ILXERAEEFD SXKVVAEVVD ADXQALQKLA ERLAEKGAVG DATA SEQUENCE CLXAKGEGKV FVVTFSGQKY DARELLREIG RVAKGSGGGR KDVAQGAVQQ DATA SEQUENCE LLDREEXLDV IFRFLSEHE 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 737 G HA2 0.000 nan 3.960 nan 0.000 0.244 737 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 737 G C 0.000 174.898 174.900 -0.004 0.000 0.946 737 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 738 E N 1.104 121.301 120.200 -0.004 0.000 2.060 738 E HA 0.142 4.492 4.350 -0.000 0.000 0.189 738 E C 2.742 179.339 176.600 -0.005 0.000 0.974 738 E CA 1.016 57.414 56.400 -0.004 0.000 0.808 738 E CB -0.055 29.643 29.700 -0.004 0.000 0.768 738 E HN 0.360 nan 8.360 nan 0.000 0.453 739 A N 1.266 124.084 122.820 -0.005 0.000 2.125 739 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 739 A C 2.255 179.835 177.584 -0.006 0.000 1.156 739 A CA 1.470 53.504 52.037 -0.005 0.000 0.671 739 A CB -0.338 18.658 19.000 -0.005 0.000 0.794 739 A HN 0.240 nan 8.150 nan 0.000 0.459 740 A N 1.074 123.891 122.820 -0.005 0.000 1.845 740 A HA -0.113 4.206 4.320 -0.000 0.000 0.215 740 A C 2.125 179.706 177.584 -0.005 0.000 1.195 740 A CA 1.617 53.651 52.037 -0.005 0.000 0.616 740 A CB -0.749 18.248 19.000 -0.004 0.000 0.832 740 A HN 0.880 nan 8.150 nan 0.000 0.443 741 I N -2.681 117.886 120.570 -0.005 0.000 2.353 741 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 741 I C 2.234 178.348 176.117 -0.006 0.000 1.119 741 I CA 1.955 63.252 61.300 -0.005 0.000 1.417 741 I CB -0.664 37.333 38.000 -0.005 0.000 1.078 741 I HN 0.446 nan 8.210 nan 0.000 0.421 742 E N 1.911 122.107 120.200 -0.006 0.000 2.077 742 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 742 E C 2.321 178.916 176.600 -0.008 0.000 0.989 742 E CA 1.506 57.901 56.400 -0.007 0.000 0.800 742 E CB -0.057 29.639 29.700 -0.007 0.000 0.746 742 E HN 0.620 nan 8.360 nan 0.000 0.452 743 A N 0.380 123.195 122.820 -0.008 0.000 1.873 743 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 743 A C 2.393 179.972 177.584 -0.009 0.000 1.186 743 A CA 1.364 53.395 52.037 -0.009 0.000 0.616 743 A CB -0.619 18.376 19.000 -0.008 0.000 0.823 743 A HN 0.217 nan 8.150 nan 0.000 0.442 744 V N -0.120 119.790 119.914 -0.008 0.000 2.358 744 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 744 V C 2.574 178.663 176.094 -0.008 0.000 1.047 744 V CA 2.368 64.663 62.300 -0.008 0.000 1.035 744 V CB -0.658 31.162 31.823 -0.007 0.000 0.658 744 V HN 0.639 nan 8.190 nan 0.000 0.452 745 E N 0.204 120.399 120.200 -0.008 0.000 2.106 745 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 745 E C 1.338 177.932 176.600 -0.010 0.000 0.984 745 E CA 0.671 57.066 56.400 -0.009 0.000 0.806 745 E CB -0.045 29.650 29.700 -0.008 0.000 0.750 745 E HN 0.664 nan 8.360 nan 0.000 0.458 749 R N 1.962 122.453 120.500 -0.015 0.000 2.070 749 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 749 R C 2.262 178.550 176.300 -0.020 0.000 1.138 749 R CA 1.512 57.602 56.100 -0.016 0.000 0.936 749 R CB -0.190 30.100 30.300 -0.016 0.000 0.839 749 R HN 0.073 nan 8.270 nan 0.000 0.429 750 L N 0.760 121.970 121.223 -0.022 0.000 2.012 750 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 750 L C 2.596 179.449 176.870 -0.028 0.000 1.073 750 L CA 1.274 56.098 54.840 -0.027 0.000 0.748 750 L CB -0.434 41.608 42.059 -0.028 0.000 0.891 750 L HN 0.313 nan 8.230 nan 0.000 0.431 751 L N -0.825 120.384 121.223 -0.024 0.000 2.046 751 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 751 L C 2.921 179.778 176.870 -0.022 0.000 1.077 751 L CA 1.224 56.050 54.840 -0.022 0.000 0.747 751 L CB -0.346 41.703 42.059 -0.017 0.000 0.896 751 L HN 0.235 nan 8.230 nan 0.000 0.432 752 R N -0.093 120.396 120.500 -0.019 0.000 2.075 752 R HA -0.173 4.167 4.340 -0.000 0.000 0.230 752 R C 2.137 178.423 176.300 -0.023 0.000 1.140 752 R CA 1.647 57.736 56.100 -0.018 0.000 0.928 752 R CB -0.456 29.835 30.300 -0.015 0.000 0.834 752 R HN 0.404 nan 8.270 nan 0.000 0.429 753 E N 0.669 120.854 120.200 -0.025 0.000 2.026 753 E HA -0.283 4.067 4.350 -0.000 0.000 0.206 753 E C 2.126 178.703 176.600 -0.039 0.000 1.028 753 E CA 1.521 57.903 56.400 -0.031 0.000 0.845 753 E CB -0.333 29.349 29.700 -0.031 0.000 0.772 753 E HN 0.386 nan 8.360 nan 0.000 0.462 754 A N 1.571 124.365 122.820 -0.044 0.000 1.869 754 A HA -0.294 4.025 4.320 -0.000 0.000 0.218 754 A C 2.378 179.928 177.584 -0.056 0.000 1.203 754 A CA 2.932 54.936 52.037 -0.056 0.000 0.638 754 A CB -1.069 17.897 19.000 -0.056 0.000 0.831 754 A HN 0.391 nan 8.150 nan 0.000 0.450 755 S N -0.984 114.692 115.700 -0.041 0.000 2.474 755 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 755 S C 1.968 176.548 174.600 -0.033 0.000 0.997 755 S CA 1.501 59.681 58.200 -0.033 0.000 0.949 755 S CB -0.555 62.635 63.200 -0.017 0.000 0.766 755 S HN 0.613 nan 8.310 nan 0.000 0.517 756 S N 1.915 117.594 115.700 -0.035 0.000 2.345 756 S HA 0.026 4.496 4.470 -0.000 0.000 0.219 756 S C 1.789 176.363 174.600 -0.043 0.000 1.031 756 S CA 1.038 59.219 58.200 -0.031 0.000 0.984 756 S CB -0.703 62.480 63.200 -0.027 0.000 0.874 756 S HN 0.602 nan 8.310 nan 0.000 0.451 757 I N 1.590 122.125 120.570 -0.058 0.000 2.181 757 I HA -0.249 3.921 4.170 -0.000 0.000 0.247 757 I C 1.672 177.730 176.117 -0.098 0.000 1.081 757 I CA 1.466 62.720 61.300 -0.077 0.000 1.340 757 I CB -0.431 37.510 38.000 -0.097 0.000 1.036 757 I HN 0.338 nan 8.210 nan 0.000 0.417 758 L N 0.326 121.483 121.223 -0.110 0.000 2.612 758 L HA 0.131 4.471 4.340 -0.000 0.000 0.230 758 L C 0.367 177.212 176.870 -0.041 0.000 1.140 758 L CA -0.024 54.739 54.840 -0.128 0.000 0.896 758 L CB -0.353 41.614 42.059 -0.153 0.000 1.065 758 L HN 0.215 nan 8.230 nan 0.000 0.447 759 R N 0.013 120.496 120.500 -0.028 0.000 3.146 759 R HA -0.127 4.212 4.340 -0.000 0.000 0.250 759 R C -1.055 175.253 176.300 0.014 0.000 0.912 759 R CA 0.077 56.175 56.100 -0.003 0.000 0.633 759 R CB -2.077 28.228 30.300 0.007 0.000 1.180 759 R HN 0.177 nan 8.270 nan 0.000 0.464 760 V N -0.241 119.679 119.914 0.009 0.000 3.114 760 V HA 0.238 4.358 4.120 -0.000 0.000 0.308 760 V C 0.232 176.332 176.094 0.011 0.000 1.168 760 V CA -1.119 61.193 62.300 0.021 0.000 1.015 760 V CB 2.445 34.289 31.823 0.035 0.000 1.050 760 V HN 0.388 nan 8.190 nan 0.000 0.433 761 E N 3.688 123.896 120.200 0.014 0.000 2.289 761 E HA 0.276 4.626 4.350 -0.000 0.000 0.278 761 E C -1.931 174.673 176.600 0.007 0.000 1.032 761 E CA -1.545 54.860 56.400 0.008 0.000 0.854 761 E CB 1.088 30.793 29.700 0.009 0.000 1.046 761 E HN 0.417 nan 8.360 nan 0.000 0.409 762 P HA -0.363 nan 4.420 nan 0.000 0.217 762 P C 1.336 178.638 177.300 0.003 0.000 1.158 762 P CA 2.174 65.273 63.100 -0.001 0.000 0.887 762 P CB 0.021 31.718 31.700 -0.005 0.000 0.792 763 A N 0.578 123.401 122.820 0.004 0.000 2.009 763 A HA -0.225 4.095 4.320 -0.000 0.000 0.222 763 A C 2.033 179.624 177.584 0.011 0.000 1.175 763 A CA 2.182 54.222 52.037 0.006 0.000 0.651 763 A CB -1.052 17.952 19.000 0.006 0.000 0.815 763 A HN 0.334 nan 8.150 nan 0.000 0.459 764 K N -1.241 119.168 120.400 0.016 0.000 2.373 764 K HA 0.247 4.567 4.320 -0.000 0.000 0.202 764 K C 1.237 177.856 176.600 0.032 0.000 1.025 764 K CA -0.156 56.146 56.287 0.024 0.000 1.115 764 K CB 0.160 32.678 32.500 0.029 0.000 0.858 764 K HN 0.336 nan 8.250 nan 0.000 0.525 765 L N 2.768 124.004 121.223 0.021 0.000 1.990 765 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 765 L C -1.133 175.754 176.870 0.028 0.000 1.072 765 L CA 2.080 56.932 54.840 0.020 0.000 0.755 765 L CB -0.978 41.081 42.059 0.000 0.000 0.889 765 L HN -0.003 nan 8.230 nan 0.000 0.432 766 P HA -0.224 nan 4.420 nan 0.000 0.216 766 P C 1.397 178.723 177.300 0.043 0.000 1.157 766 P CA 1.990 65.101 63.100 0.019 0.000 0.880 766 P CB -0.073 31.633 31.700 0.010 0.000 0.791 767 K N -1.028 119.400 120.400 0.047 0.000 1.991 767 K HA -0.127 4.193 4.320 -0.000 0.000 0.212 767 K C 2.140 178.796 176.600 0.093 0.000 1.049 767 K CA 2.105 58.426 56.287 0.058 0.000 0.932 767 K CB -1.362 31.165 32.500 0.045 0.000 0.717 767 K HN 0.129 nan 8.250 nan 0.000 0.441 768 T N 1.410 116.033 114.554 0.116 0.000 2.699 768 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 768 T C 2.049 176.931 174.700 0.304 0.000 1.036 768 T CA 1.505 63.735 62.100 0.217 0.000 1.147 768 T CB -0.287 68.702 68.868 0.203 0.000 0.862 768 T HN -0.022 nan 8.240 nan 0.000 0.446 769 V N 1.205 121.220 119.914 0.168 0.000 2.594 769 V HA -0.134 3.985 4.120 -0.000 0.000 0.253 769 V C 2.427 178.644 176.094 0.204 0.000 1.069 769 V CA 1.685 64.069 62.300 0.140 0.000 1.082 769 V CB -0.638 31.201 31.823 0.026 0.000 0.680 769 V HN 0.415 nan 8.190 nan 0.000 0.469 770 E N 1.169 121.474 120.200 0.175 0.000 1.999 770 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 770 E C 2.414 179.139 176.600 0.209 0.000 0.995 770 E CA 1.527 58.042 56.400 0.192 0.000 0.825 770 E CB -0.453 29.319 29.700 0.120 0.000 0.777 770 E HN 0.329 nan 8.360 nan 0.000 0.459 771 R N -0.949 119.618 120.500 0.112 0.000 2.159 771 R HA -0.237 4.103 4.340 -0.000 0.000 0.252 771 R C 2.386 178.681 176.300 -0.009 0.000 1.144 771 R CA 2.118 58.216 56.100 -0.003 0.000 0.961 771 R CB -0.621 29.602 30.300 -0.128 0.000 0.877 771 R HN 0.278 nan 8.270 nan 0.000 0.444 772 F N -0.712 119.304 119.950 0.111 0.000 2.146 772 F HA -0.164 4.362 4.527 -0.000 0.000 0.298 772 F C 2.178 178.103 175.800 0.208 0.000 1.096 772 F CA 1.474 59.552 58.000 0.131 0.000 1.275 772 F CB -0.524 38.535 39.000 0.098 0.000 1.008 772 F HN 0.055 nan 8.300 nan 0.000 0.480 773 F N 1.155 121.251 119.950 0.244 0.000 2.126 773 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 773 F C 2.253 178.208 175.800 0.259 0.000 1.096 773 F CA 1.715 59.833 58.000 0.196 0.000 1.255 773 F CB -0.206 38.855 39.000 0.102 0.000 0.997 773 F HN -0.011 nan 8.300 nan 0.000 0.479 774 E N 0.200 120.414 120.200 0.023 0.000 2.015 774 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 774 E C 2.033 178.600 176.600 -0.055 0.000 0.991 774 E CA 1.564 57.900 56.400 -0.108 0.000 0.802 774 E CB -0.356 29.333 29.700 -0.019 0.000 0.759 774 E HN 0.553 nan 8.360 nan 0.000 0.447 775 E N 0.111 120.323 120.200 0.020 0.000 2.171 775 E HA -0.236 4.113 4.350 -0.000 0.000 0.197 775 E C 1.735 178.385 176.600 0.085 0.000 0.997 775 E CA 1.075 57.491 56.400 0.026 0.000 0.810 775 E CB -0.216 29.493 29.700 0.014 0.000 0.738 775 E HN 0.365 nan 8.360 nan 0.000 0.467 776 W N 1.996 123.268 121.300 -0.046 0.000 2.379 776 W HA -0.147 4.513 4.660 -0.000 0.000 0.307 776 W C 1.894 178.341 176.519 -0.120 0.000 1.200 776 W CA 1.474 58.798 57.345 -0.035 0.000 1.297 776 W CB 0.037 29.517 29.460 0.033 0.000 1.140 776 W HN -0.155 nan 8.180 nan 0.000 0.507 777 K N -0.116 120.215 120.400 -0.114 0.000 2.009 777 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 777 K C 1.752 178.190 176.600 -0.269 0.000 1.049 777 K CA 1.894 58.009 56.287 -0.286 0.000 0.929 777 K CB -0.678 31.643 32.500 -0.299 0.000 0.714 777 K HN 0.119 nan 8.250 nan 0.000 0.440 778 D N 0.998 121.291 120.400 -0.178 0.000 2.087 778 D HA -0.190 4.450 4.640 -0.000 0.000 0.192 778 D C 2.082 178.284 176.300 -0.163 0.000 0.993 778 D CA 1.337 55.253 54.000 -0.140 0.000 0.828 778 D CB -0.213 40.531 40.800 -0.092 0.000 0.968 778 D HN 0.257 nan 8.370 nan 0.000 0.448 779 Q N 0.276 119.979 119.800 -0.160 0.000 2.182 779 Q HA -0.241 4.098 4.340 -0.000 0.000 0.213 779 Q C 2.296 178.160 176.000 -0.226 0.000 1.000 779 Q CA 1.566 57.272 55.803 -0.162 0.000 0.889 779 Q CB -0.162 28.492 28.738 -0.140 0.000 0.932 779 Q HN 0.308 nan 8.270 nan 0.000 0.415 780 R N 0.400 120.683 120.500 -0.361 0.000 2.066 780 R HA -0.102 4.237 4.340 -0.000 0.000 0.232 780 R C 2.320 178.484 176.300 -0.227 0.000 1.131 780 R CA 1.282 57.160 56.100 -0.371 0.000 0.955 780 R CB -0.240 29.716 30.300 -0.574 0.000 0.851 780 R HN 0.142 nan 8.270 nan 0.000 0.432 781 K N 1.035 121.317 120.400 -0.198 0.000 2.057 781 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 781 K C 2.038 178.576 176.600 -0.104 0.000 1.049 781 K CA 1.673 57.881 56.287 -0.131 0.000 0.931 781 K CB 0.068 32.500 32.500 -0.113 0.000 0.714 781 K HN -0.065 nan 8.250 nan 0.000 0.440 782 E N 1.017 121.154 120.200 -0.104 0.000 2.085 782 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 782 E C 1.775 178.331 176.600 -0.073 0.000 0.994 782 E CA 1.457 57.810 56.400 -0.079 0.000 0.801 782 E CB -0.142 29.514 29.700 -0.073 0.000 0.743 782 E HN 0.397 nan 8.360 nan 0.000 0.453 783 I N 0.240 120.756 120.570 -0.089 0.000 2.142 783 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 783 I C 2.356 178.435 176.117 -0.063 0.000 1.078 783 I CA 1.367 62.622 61.300 -0.075 0.000 1.343 783 I CB -0.301 37.646 38.000 -0.088 0.000 1.046 783 I HN 0.136 nan 8.210 nan 0.000 0.405 784 E N 1.157 121.314 120.200 -0.072 0.000 2.160 784 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 784 E C 2.159 178.734 176.600 -0.041 0.000 0.991 784 E CA 1.324 57.692 56.400 -0.054 0.000 0.810 784 E CB -0.161 29.502 29.700 -0.062 0.000 0.742 784 E HN 0.220 nan 8.360 nan 0.000 0.466 785 R N -0.189 120.284 120.500 -0.046 0.000 2.070 785 R HA -0.078 4.262 4.340 -0.000 0.000 0.227 785 R C 2.475 178.757 176.300 -0.030 0.000 1.147 785 R CA 1.475 57.553 56.100 -0.036 0.000 0.924 785 R CB -0.665 29.611 30.300 -0.040 0.000 0.827 785 R HN 0.257 nan 8.270 nan 0.000 0.431 786 L N 1.321 122.523 121.223 -0.035 0.000 2.103 786 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 786 L C 2.694 179.548 176.870 -0.026 0.000 1.080 786 L CA 1.751 56.571 54.840 -0.033 0.000 0.764 786 L CB -0.378 41.658 42.059 -0.039 0.000 0.890 786 L HN 0.267 nan 8.230 nan 0.000 0.435 787 K N -0.554 119.832 120.400 -0.024 0.000 1.973 787 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 787 K C 2.282 178.887 176.600 0.008 0.000 1.047 787 K CA 1.794 58.075 56.287 -0.009 0.000 0.937 787 K CB -0.330 32.165 32.500 -0.009 0.000 0.721 787 K HN 0.176 nan 8.250 nan 0.000 0.440 788 S N 1.069 116.771 115.700 0.003 0.000 2.392 788 S HA -0.162 4.308 4.470 -0.000 0.000 0.232 788 S C 2.141 176.751 174.600 0.016 0.000 1.041 788 S CA 1.449 59.655 58.200 0.010 0.000 1.026 788 S CB -0.428 62.770 63.200 -0.003 0.000 0.845 788 S HN 0.073 nan 8.310 nan 0.000 0.465 789 V N 2.247 122.163 119.914 0.004 0.000 2.231 789 V HA -0.225 3.894 4.120 -0.000 0.000 0.248 789 V C 2.072 178.177 176.094 0.018 0.000 1.054 789 V CA 1.928 64.230 62.300 0.004 0.000 1.015 789 V CB -0.688 31.129 31.823 -0.010 0.000 0.638 789 V HN 0.494 nan 8.190 nan 0.000 0.444 790 I N 0.356 120.932 120.570 0.009 0.000 2.423 790 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 790 I C 2.525 178.710 176.117 0.113 0.000 1.151 790 I CA 1.398 62.701 61.300 0.006 0.000 1.421 790 I CB -0.577 37.391 38.000 -0.053 0.000 1.079 790 I HN 0.330 nan 8.210 nan 0.000 0.431 791 A N 0.316 123.213 122.820 0.128 0.000 1.968 791 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 791 A C 1.965 179.626 177.584 0.129 0.000 1.169 791 A CA 1.484 53.630 52.037 0.181 0.000 0.638 791 A CB -0.328 18.734 19.000 0.102 0.000 0.812 791 A HN 0.337 nan 8.150 nan 0.000 0.446 792 D N 0.190 120.635 120.400 0.076 0.000 2.123 792 D HA -0.055 4.585 4.640 -0.000 0.000 0.200 792 D C 2.021 178.360 176.300 0.066 0.000 0.976 792 D CA 0.938 54.965 54.000 0.046 0.000 0.831 792 D CB -0.235 40.578 40.800 0.022 0.000 0.974 792 D HN 0.427 nan 8.370 nan 0.000 0.469 793 L N -0.256 121.014 121.223 0.077 0.000 2.056 793 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 793 L C 2.558 179.522 176.870 0.156 0.000 1.078 793 L CA 0.739 55.625 54.840 0.077 0.000 0.749 793 L CB -0.369 41.710 42.059 0.034 0.000 0.901 793 L HN 0.145 nan 8.230 nan 0.000 0.433 794 W N 1.295 122.579 121.300 -0.027 0.000 2.332 794 W HA -0.247 4.413 4.660 -0.000 0.000 0.321 794 W C 2.728 179.225 176.519 -0.036 0.000 1.219 794 W CA 1.775 59.105 57.345 -0.026 0.000 1.277 794 W CB -0.804 28.642 29.460 -0.025 0.000 1.161 794 W HN 0.161 nan 8.180 nan 0.000 0.476 795 A N 0.347 123.249 122.820 0.137 0.000 1.927 795 A HA -0.295 4.025 4.320 -0.000 0.000 0.220 795 A C 1.869 179.449 177.584 -0.007 0.000 1.185 795 A CA 2.449 54.461 52.037 -0.041 0.000 0.639 795 A CB -1.127 17.828 19.000 -0.075 0.000 0.820 795 A HN 0.342 nan 8.150 nan 0.000 0.451 796 D N 0.073 120.497 120.400 0.040 0.000 2.087 796 D HA -0.199 4.441 4.640 -0.000 0.000 0.192 796 D C 2.019 178.347 176.300 0.047 0.000 0.993 796 D CA 1.950 55.970 54.000 0.033 0.000 0.828 796 D CB -0.571 40.251 40.800 0.038 0.000 0.968 796 D HN 0.732 nan 8.370 nan 0.000 0.448 797 I N -0.659 119.966 120.570 0.090 0.000 2.264 797 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 797 I C 0.921 177.084 176.117 0.078 0.000 1.111 797 I CA 0.472 61.829 61.300 0.095 0.000 1.382 797 I CB -0.391 37.694 38.000 0.140 0.000 1.060 797 I HN -0.150 nan 8.210 nan 0.000 0.418 801 R N 1.081 121.606 120.500 0.042 0.000 2.265 801 R HA 0.438 4.777 4.340 -0.000 0.000 0.194 801 R C 0.467 176.800 176.300 0.054 0.000 0.931 801 R CA 0.714 56.840 56.100 0.045 0.000 1.032 801 R CB 0.298 30.625 30.300 0.045 0.000 0.980 801 R HN 0.069 nan 8.270 nan 0.000 0.497 802 A N 2.180 125.036 122.820 0.061 0.000 2.565 802 A HA -0.010 4.310 4.320 -0.000 0.000 0.237 802 A C -0.205 177.441 177.584 0.103 0.000 1.053 802 A CA 0.254 52.343 52.037 0.086 0.000 0.755 802 A CB 0.175 19.227 19.000 0.086 0.000 0.980 802 A HN 0.305 nan 8.150 nan 0.000 0.506 803 E N 0.754 121.041 120.200 0.144 0.000 2.322 803 E HA 0.429 4.779 4.350 -0.000 0.000 0.257 803 E C -0.023 176.713 176.600 0.226 0.000 1.155 803 E CA -0.236 56.276 56.400 0.187 0.000 0.936 803 E CB 0.972 30.811 29.700 0.233 0.000 1.130 803 E HN 0.787 nan 8.360 nan 0.000 0.465 804 E N 0.070 120.419 120.200 0.248 0.000 2.290 804 E HA 0.413 4.763 4.350 -0.000 0.000 0.274 804 E C -1.439 175.263 176.600 0.171 0.000 0.889 804 E CA -0.733 55.775 56.400 0.179 0.000 0.760 804 E CB 1.091 30.850 29.700 0.098 0.000 1.206 804 E HN 0.281 nan 8.360 nan 0.000 0.419 805 F N 3.353 123.232 119.950 -0.119 0.000 2.411 805 F HA 0.311 4.838 4.527 -0.000 0.000 0.352 805 F C -0.299 175.423 175.800 -0.130 0.000 1.123 805 F CA -0.476 57.361 58.000 -0.271 0.000 1.044 805 F CB 0.891 39.444 39.000 -0.745 0.000 1.135 805 F HN 0.656 nan 8.300 nan 0.000 0.461 806 D N 3.956 123.934 120.400 -0.704 0.000 2.686 806 D HA -0.230 4.410 4.640 -0.000 0.000 0.235 806 D C 0.138 176.341 176.300 -0.163 0.000 1.160 806 D CA 1.693 55.418 54.000 -0.458 0.000 0.645 806 D CB -1.137 39.336 40.800 -0.546 0.000 1.039 806 D HN 0.873 nan 8.370 nan 0.000 0.423 810 V N 0.098 120.106 119.914 0.157 0.000 2.325 810 V HA 0.653 4.773 4.120 -0.000 0.000 0.280 810 V C -0.361 175.854 176.094 0.201 0.000 1.016 810 V CA -0.844 61.562 62.300 0.177 0.000 0.818 810 V CB 1.329 33.262 31.823 0.184 0.000 1.019 810 V HN 0.384 nan 8.190 nan 0.000 0.434 811 V N 4.275 124.344 119.914 0.258 0.000 2.498 811 V HA 0.823 4.943 4.120 -0.000 0.000 0.279 811 V C 0.689 176.921 176.094 0.230 0.000 1.048 811 V CA 0.439 62.877 62.300 0.231 0.000 0.967 811 V CB 1.376 33.323 31.823 0.206 0.000 0.988 811 V HN 1.263 nan 8.190 nan 0.000 0.473 812 A N 4.410 127.302 122.820 0.121 0.000 2.599 812 A HA 0.786 5.106 4.320 -0.000 0.000 0.281 812 A C -0.785 176.821 177.584 0.036 0.000 1.137 812 A CA -0.437 51.635 52.037 0.058 0.000 0.767 812 A CB 1.194 20.212 19.000 0.029 0.000 1.266 812 A HN 0.695 nan 8.150 nan 0.000 0.420 813 E N 0.525 120.741 120.200 0.026 0.000 2.416 813 E HA 0.675 5.025 4.350 -0.000 0.000 0.273 813 E C -1.264 175.336 176.600 0.001 0.000 0.935 813 E CA -0.525 55.880 56.400 0.009 0.000 0.784 813 E CB 2.249 31.947 29.700 -0.005 0.000 1.301 813 E HN 0.416 nan 8.360 nan 0.000 0.454 814 V N 2.376 122.297 119.914 0.011 0.000 2.288 814 V HA 0.352 4.472 4.120 -0.000 0.000 0.266 814 V C -0.426 175.690 176.094 0.036 0.000 1.048 814 V CA -0.739 61.572 62.300 0.019 0.000 0.842 814 V CB 0.751 32.587 31.823 0.022 0.000 1.064 814 V HN 0.406 nan 8.190 nan 0.000 0.472 815 V N 3.184 123.110 119.914 0.020 0.000 2.481 815 V HA 0.323 4.442 4.120 -0.000 0.000 0.286 815 V C 0.416 176.581 176.094 0.118 0.000 1.042 815 V CA -0.507 61.820 62.300 0.046 0.000 0.928 815 V CB 1.969 33.712 31.823 -0.134 0.000 0.986 815 V HN 0.800 nan 8.190 nan 0.000 0.462 816 D N 3.855 124.382 120.400 0.212 0.000 2.517 816 D HA 0.523 5.163 4.640 -0.000 0.000 0.220 816 D C -0.234 176.226 176.300 0.267 0.000 1.158 816 D CA 0.241 54.361 54.000 0.200 0.000 0.992 816 D CB 0.629 41.531 40.800 0.170 0.000 1.058 816 D HN 0.767 nan 8.370 nan 0.000 0.516 817 A N 3.209 126.165 122.820 0.228 0.000 2.566 817 A HA 0.367 4.687 4.320 -0.000 0.000 0.297 817 A C -0.152 177.544 177.584 0.186 0.000 1.059 817 A CA -0.956 51.222 52.037 0.236 0.000 0.691 817 A CB 1.148 20.337 19.000 0.314 0.000 1.282 817 A HN 0.448 nan 8.150 nan 0.000 0.401 821 A N 1.762 124.584 122.820 0.003 0.000 2.070 821 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 821 A C 1.894 179.487 177.584 0.014 0.000 1.159 821 A CA 1.078 53.152 52.037 0.062 0.000 0.656 821 A CB -0.425 18.668 19.000 0.156 0.000 0.800 821 A HN 0.359 nan 8.150 nan 0.000 0.453 822 L N -1.232 119.973 121.223 -0.030 0.000 2.049 822 L HA -0.202 4.138 4.340 -0.000 0.000 0.203 822 L C 2.876 179.713 176.870 -0.055 0.000 1.074 822 L CA 1.416 56.217 54.840 -0.064 0.000 0.749 822 L CB -0.748 41.284 42.059 -0.044 0.000 0.907 822 L HN 0.454 nan 8.230 nan 0.000 0.439 823 Q N 0.007 119.780 119.800 -0.045 0.000 2.112 823 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 823 Q C 2.171 178.152 176.000 -0.033 0.000 0.987 823 Q CA 1.371 57.156 55.803 -0.030 0.000 0.858 823 Q CB -0.185 28.530 28.738 -0.038 0.000 0.905 823 Q HN 0.340 nan 8.270 nan 0.000 0.420 824 K N 0.839 121.220 120.400 -0.031 0.000 2.000 824 K HA -0.180 4.140 4.320 -0.000 0.000 0.218 824 K C 2.202 178.769 176.600 -0.055 0.000 1.053 824 K CA 1.382 57.655 56.287 -0.023 0.000 0.946 824 K CB -0.640 31.866 32.500 0.011 0.000 0.723 824 K HN 0.268 nan 8.250 nan 0.000 0.446 825 L N 0.563 121.732 121.223 -0.090 0.000 2.012 825 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 825 L C 2.717 179.451 176.870 -0.227 0.000 1.073 825 L CA 1.417 56.150 54.840 -0.179 0.000 0.748 825 L CB -0.838 41.035 42.059 -0.310 0.000 0.891 825 L HN 0.182 nan 8.230 nan 0.000 0.431 826 A N 0.062 122.796 122.820 -0.143 0.000 1.917 826 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 826 A C 2.200 179.719 177.584 -0.109 0.000 1.182 826 A CA 2.063 54.051 52.037 -0.081 0.000 0.633 826 A CB -0.537 18.549 19.000 0.144 0.000 0.819 826 A HN 0.515 nan 8.150 nan 0.000 0.448 827 E N -0.659 119.503 120.200 -0.063 0.000 2.031 827 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 827 E C 2.393 178.943 176.600 -0.085 0.000 0.994 827 E CA 1.205 57.579 56.400 -0.044 0.000 0.800 827 E CB -0.218 29.465 29.700 -0.028 0.000 0.752 827 E HN 0.563 nan 8.360 nan 0.000 0.447 828 R N 0.699 121.134 120.500 -0.108 0.000 2.097 828 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 828 R C 2.518 178.714 176.300 -0.174 0.000 1.135 828 R CA 1.282 57.314 56.100 -0.112 0.000 0.934 828 R CB -0.627 29.615 30.300 -0.097 0.000 0.846 828 R HN 0.170 nan 8.270 nan 0.000 0.431 829 L N 0.299 121.329 121.223 -0.321 0.000 2.450 829 L HA -0.188 4.152 4.340 -0.000 0.000 0.225 829 L C 2.317 178.972 176.870 -0.358 0.000 1.145 829 L CA 0.858 55.409 54.840 -0.481 0.000 0.801 829 L CB -0.383 41.050 42.059 -1.044 0.000 0.924 829 L HN 0.347 nan 8.230 nan 0.000 0.447 830 A N -0.712 121.990 122.820 -0.197 0.000 1.973 830 A HA -0.042 4.277 4.320 -0.000 0.000 0.210 830 A C 2.112 179.691 177.584 -0.008 0.000 1.200 830 A CA 0.236 52.264 52.037 -0.015 0.000 0.707 830 A CB -0.050 18.987 19.000 0.062 0.000 0.862 830 A HN 0.329 nan 8.150 nan 0.000 0.461 831 E N 0.556 120.735 120.200 -0.035 0.000 2.110 831 E HA -0.158 4.191 4.350 -0.000 0.000 0.193 831 E C 1.113 177.703 176.600 -0.017 0.000 0.988 831 E CA 1.095 57.484 56.400 -0.019 0.000 0.804 831 E CB -0.153 29.531 29.700 -0.027 0.000 0.745 831 E HN 0.488 nan 8.360 nan 0.000 0.458 832 K N 0.052 120.429 120.400 -0.038 0.000 2.569 832 K HA 0.044 4.364 4.320 -0.000 0.000 0.193 832 K C 0.572 177.170 176.600 -0.003 0.000 1.026 832 K CA 0.363 56.634 56.287 -0.027 0.000 1.093 832 K CB 0.222 32.692 32.500 -0.049 0.000 0.849 832 K HN 0.205 nan 8.250 nan 0.000 0.509 833 G N 1.214 110.023 108.800 0.015 0.000 2.314 833 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.292 833 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.292 833 G C -0.035 174.914 174.900 0.082 0.000 1.059 833 G CA 0.259 45.390 45.100 0.052 0.000 0.982 833 G HN 0.462 nan 8.290 nan 0.000 0.505 834 A N -1.343 121.536 122.820 0.100 0.000 2.313 834 A HA 0.979 5.299 4.320 -0.000 0.000 0.323 834 A C -0.197 177.594 177.584 0.345 0.000 1.133 834 A CA -0.410 51.733 52.037 0.177 0.000 0.847 834 A CB 2.333 21.400 19.000 0.113 0.000 1.308 834 A HN 1.300 nan 8.150 nan 0.000 0.475 835 V N -0.281 119.828 119.914 0.324 0.000 2.760 835 V HA 0.813 4.933 4.120 -0.000 0.000 0.309 835 V C 0.515 176.565 176.094 -0.074 0.000 1.077 835 V CA 0.760 63.122 62.300 0.103 0.000 0.910 835 V CB 1.604 33.399 31.823 -0.047 0.000 1.008 835 V HN 2.017 nan 8.190 nan 0.000 0.424 836 G N 2.392 110.774 108.800 -0.696 0.000 2.373 836 G HA2 0.464 4.424 3.960 -0.000 0.000 0.250 836 G HA3 0.464 4.424 3.960 -0.000 0.000 0.250 836 G C -0.923 173.292 174.900 -1.142 0.000 1.304 836 G CA 0.252 44.943 45.100 -0.682 0.000 0.948 836 G HN 1.831 nan 8.290 nan 0.000 0.474 837 C N -1.320 117.611 119.300 -0.614 0.000 3.307 837 C HA 0.888 5.348 4.460 -0.000 0.000 0.333 837 C C -1.242 173.709 174.990 -0.064 0.000 1.291 837 C CA -0.813 57.965 59.018 -0.401 0.000 1.273 837 C CB 0.670 28.224 27.740 -0.310 0.000 1.580 837 C HN 1.081 nan 8.230 nan 0.000 0.481 841 K N 1.838 122.239 120.400 0.001 0.000 2.262 841 K HA 0.438 4.757 4.320 -0.000 0.000 0.288 841 K C 0.559 177.074 176.600 -0.143 0.000 1.090 841 K CA 0.452 56.690 56.287 -0.081 0.000 0.918 841 K CB 0.292 32.764 32.500 -0.047 0.000 1.139 841 K HN 0.964 nan 8.250 nan 0.000 0.462 842 G N 2.527 111.091 108.800 -0.393 0.000 2.522 842 G HA2 0.129 4.089 3.960 -0.000 0.000 0.304 842 G HA3 0.129 4.089 3.960 -0.000 0.000 0.304 842 G C -0.665 174.035 174.900 -0.334 0.000 1.210 842 G CA -0.543 44.251 45.100 -0.511 0.000 0.960 842 G HN 0.535 nan 8.290 nan 0.000 0.497 843 E N -0.145 119.930 120.200 -0.208 0.000 2.257 843 E HA 0.375 4.724 4.350 -0.000 0.000 0.278 843 E C 1.106 177.623 176.600 -0.137 0.000 1.049 843 E CA 0.921 57.246 56.400 -0.125 0.000 0.876 843 E CB 0.962 30.630 29.700 -0.053 0.000 1.035 843 E HN 1.001 nan 8.360 nan 0.000 0.419 844 G N 3.115 111.846 108.800 -0.115 0.000 2.199 844 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 844 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 844 G C 0.109 174.939 174.900 -0.115 0.000 0.982 844 G CA 0.663 45.708 45.100 -0.092 0.000 0.632 844 G HN 0.542 nan 8.290 nan 0.000 0.529 845 K N -1.078 119.205 120.400 -0.194 0.000 2.703 845 K HA 0.537 4.857 4.320 -0.000 0.000 0.285 845 K C -0.994 175.411 176.600 -0.326 0.000 1.014 845 K CA -0.497 55.673 56.287 -0.196 0.000 0.858 845 K CB 0.747 33.165 32.500 -0.136 0.000 1.467 845 K HN 0.623 nan 8.250 nan 0.000 0.383 846 V N 1.956 121.746 119.914 -0.207 0.000 2.509 846 V HA 0.435 4.555 4.120 -0.000 0.000 0.284 846 V C -0.065 175.978 176.094 -0.085 0.000 1.047 846 V CA -0.535 61.654 62.300 -0.184 0.000 0.952 846 V CB 0.424 32.206 31.823 -0.069 0.000 0.988 846 V HN 0.578 nan 8.190 nan 0.000 0.469 847 F N 3.345 123.293 119.950 -0.004 0.000 2.411 847 F HA 0.502 5.029 4.527 -0.000 0.000 0.355 847 F C 0.139 175.929 175.800 -0.015 0.000 1.117 847 F CA -0.700 57.296 58.000 -0.006 0.000 1.139 847 F CB 1.486 40.487 39.000 0.001 0.000 1.120 847 F HN 0.178 nan 8.300 nan 0.000 0.493 848 V N 5.075 125.096 119.914 0.178 0.000 2.555 848 V HA 0.535 4.655 4.120 -0.000 0.000 0.302 848 V C -0.709 175.402 176.094 0.028 0.000 1.038 848 V CA -0.812 61.528 62.300 0.067 0.000 0.887 848 V CB 2.126 33.962 31.823 0.023 0.000 0.991 848 V HN 0.483 nan 8.190 nan 0.000 0.434 849 V N 4.532 124.447 119.914 0.002 0.000 2.760 849 V HA 0.815 4.935 4.120 -0.000 0.000 0.309 849 V C -0.110 175.956 176.094 -0.047 0.000 1.077 849 V CA 0.052 62.348 62.300 -0.006 0.000 0.910 849 V CB 2.732 34.568 31.823 0.021 0.000 1.008 849 V HN 1.105 nan 8.190 nan 0.000 0.424 850 T N 3.050 117.547 114.554 -0.095 0.000 2.926 850 T HA 0.922 5.271 4.350 -0.000 0.000 0.289 850 T C -0.866 173.739 174.700 -0.158 0.000 1.054 850 T CA -0.630 61.296 62.100 -0.289 0.000 1.015 850 T CB 1.933 70.606 68.868 -0.326 0.000 1.167 850 T HN 1.168 nan 8.240 nan 0.000 0.526 851 F N -1.949 117.952 119.950 -0.081 0.000 2.641 851 F HA 0.808 5.335 4.527 -0.000 0.000 0.308 851 F C -0.707 175.068 175.800 -0.042 0.000 1.105 851 F CA -1.222 56.745 58.000 -0.055 0.000 0.964 851 F CB 1.638 40.607 39.000 -0.052 0.000 1.294 851 F HN 0.717 nan 8.300 nan 0.000 0.442 852 S N 0.772 116.590 115.700 0.197 0.000 2.721 852 S HA 0.548 5.018 4.470 -0.000 0.000 0.264 852 S C 0.086 174.789 174.600 0.172 0.000 1.161 852 S CA 0.091 58.388 58.200 0.162 0.000 1.113 852 S CB 0.567 63.834 63.200 0.112 0.000 1.079 852 S HN 1.389 nan 8.310 nan 0.000 0.479 853 G N 3.186 112.099 108.800 0.188 0.000 3.440 853 G HA2 0.310 4.270 3.960 -0.000 0.000 0.263 853 G HA3 0.310 4.270 3.960 -0.000 0.000 0.263 853 G C 0.239 175.212 174.900 0.123 0.000 1.236 853 G CA -0.080 45.095 45.100 0.125 0.000 0.927 853 G HN 0.544 nan 8.290 nan 0.000 0.530 854 Q N -0.570 119.328 119.800 0.162 0.000 3.146 854 Q HA 0.268 4.608 4.340 -0.000 0.000 0.318 854 Q C 0.963 177.032 176.000 0.115 0.000 0.992 854 Q CA -0.706 55.203 55.803 0.177 0.000 0.809 854 Q CB 0.738 29.681 28.738 0.343 0.000 1.490 854 Q HN 0.242 nan 8.270 nan 0.000 0.493 855 K N -0.900 119.504 120.400 0.006 0.000 2.442 855 K HA -0.008 4.312 4.320 -0.000 0.000 0.198 855 K C 0.137 176.608 176.600 -0.215 0.000 1.042 855 K CA 0.998 57.192 56.287 -0.154 0.000 0.958 855 K CB -0.416 31.920 32.500 -0.274 0.000 0.766 855 K HN 0.223 nan 8.250 nan 0.000 0.474 856 Y N 1.415 121.710 120.300 -0.008 0.000 2.357 856 Y HA 0.103 4.653 4.550 0.000 0.000 0.340 856 Y C 0.545 176.449 175.900 0.007 0.000 1.260 856 Y CA -0.806 57.286 58.100 -0.013 0.000 1.425 856 Y CB 0.346 38.863 38.460 0.096 0.000 1.326 856 Y HN 0.034 nan 8.280 nan 0.000 0.580 857 D N 0.684 121.187 120.400 0.172 0.000 2.232 857 D HA 0.297 4.937 4.640 -0.000 0.000 0.242 857 D C 0.501 176.835 176.300 0.057 0.000 1.093 857 D CA 0.066 54.122 54.000 0.094 0.000 0.845 857 D CB 1.759 42.600 40.800 0.069 0.000 1.124 857 D HN 0.716 nan 8.370 nan 0.000 0.467 858 A N 5.329 128.152 122.820 0.004 0.000 1.883 858 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 858 A C 2.050 179.574 177.584 -0.101 0.000 1.186 858 A CA 1.288 53.280 52.037 -0.075 0.000 0.624 858 A CB -0.221 18.756 19.000 -0.037 0.000 0.822 858 A HN 0.706 nan 8.150 nan 0.000 0.444 859 R N -0.428 120.049 120.500 -0.038 0.000 2.096 859 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 859 R C 2.170 178.457 176.300 -0.022 0.000 1.139 859 R CA 1.480 57.564 56.100 -0.027 0.000 0.952 859 R CB -0.423 29.879 30.300 0.003 0.000 0.854 859 R HN 0.575 nan 8.270 nan 0.000 0.436 860 E N 0.897 121.119 120.200 0.037 0.000 2.038 860 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 860 E C 2.049 178.620 176.600 -0.049 0.000 1.000 860 E CA 0.855 57.349 56.400 0.156 0.000 0.803 860 E CB -0.339 29.600 29.700 0.399 0.000 0.750 860 E HN 0.235 nan 8.360 nan 0.000 0.448 861 L N 1.410 122.315 121.223 -0.529 0.000 2.079 861 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 861 L C 2.373 178.940 176.870 -0.504 0.000 1.081 861 L CA 1.292 55.457 54.840 -1.125 0.000 0.752 861 L CB -0.697 40.696 42.059 -1.109 0.000 0.896 861 L HN 0.203 nan 8.230 nan 0.000 0.433 862 L N 0.071 121.118 121.223 -0.293 0.000 1.976 862 L HA -0.279 4.061 4.340 -0.000 0.000 0.209 862 L C 2.853 179.658 176.870 -0.109 0.000 1.071 862 L CA 1.734 56.469 54.840 -0.175 0.000 0.746 862 L CB -0.413 41.578 42.059 -0.114 0.000 0.890 862 L HN 0.328 nan 8.230 nan 0.000 0.432 863 R N -0.223 120.239 120.500 -0.063 0.000 2.185 863 R HA -0.285 4.055 4.340 -0.000 0.000 0.247 863 R C 1.996 178.295 176.300 -0.001 0.000 1.159 863 R CA 2.035 58.129 56.100 -0.011 0.000 0.988 863 R CB -0.095 30.223 30.300 0.029 0.000 0.871 863 R HN 0.384 nan 8.270 nan 0.000 0.458 864 E N 0.725 120.913 120.200 -0.020 0.000 2.112 864 E HA -0.107 4.242 4.350 -0.000 0.000 0.190 864 E C 1.893 178.478 176.600 -0.024 0.000 0.979 864 E CA 1.544 57.955 56.400 0.018 0.000 0.814 864 E CB -0.122 29.623 29.700 0.075 0.000 0.762 864 E HN 0.631 nan 8.360 nan 0.000 0.460 865 I N -2.905 117.618 120.570 -0.078 0.000 2.584 865 I HA 0.196 4.366 4.170 -0.000 0.000 0.255 865 I C 2.243 178.335 176.117 -0.042 0.000 1.145 865 I CA 1.079 62.339 61.300 -0.066 0.000 1.462 865 I CB -0.735 37.206 38.000 -0.098 0.000 1.102 865 I HN 0.076 nan 8.210 nan 0.000 0.433 866 G N 1.555 110.331 108.800 -0.040 0.000 2.442 866 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 866 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 866 G C 1.856 176.748 174.900 -0.012 0.000 1.141 866 G CA 0.871 45.958 45.100 -0.023 0.000 0.763 866 G HN 0.414 nan 8.290 nan 0.000 0.554 867 R N -0.064 120.432 120.500 -0.007 0.000 2.200 867 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 867 R C 2.308 178.607 176.300 -0.003 0.000 1.127 867 R CA 1.556 57.657 56.100 0.001 0.000 0.989 867 R CB -0.139 30.167 30.300 0.010 0.000 0.869 867 R HN 0.371 nan 8.270 nan 0.000 0.459 868 V N -1.726 118.184 119.914 -0.008 0.000 3.379 868 V HA 0.331 4.451 4.120 -0.000 0.000 0.249 868 V C 1.342 177.428 176.094 -0.013 0.000 1.184 868 V CA 1.039 63.334 62.300 -0.009 0.000 1.106 868 V CB 0.760 32.577 31.823 -0.010 0.000 0.826 868 V HN 0.262 nan 8.190 nan 0.000 0.465 869 A N -0.411 122.399 122.820 -0.016 0.000 2.308 869 A HA 0.359 4.679 4.320 -0.000 0.000 0.217 869 A C 0.734 178.310 177.584 -0.014 0.000 1.216 869 A CA 0.102 52.128 52.037 -0.017 0.000 0.864 869 A CB -0.164 18.823 19.000 -0.022 0.000 0.902 869 A HN 0.479 nan 8.150 nan 0.000 0.499 870 K N -0.718 119.676 120.400 -0.011 0.000 3.851 870 K HA -0.124 4.196 4.320 -0.000 0.000 0.284 870 K C 0.135 176.731 176.600 -0.007 0.000 1.048 870 K CA 0.920 57.202 56.287 -0.008 0.000 0.862 870 K CB -2.114 30.380 32.500 -0.009 0.000 1.439 870 K HN 1.027 nan 8.250 nan 0.000 0.446 871 G N -1.020 107.777 108.800 -0.005 0.000 2.731 871 G HA2 0.797 4.757 3.960 -0.000 0.000 0.309 871 G HA3 0.797 4.757 3.960 -0.000 0.000 0.309 871 G C -0.996 173.905 174.900 0.002 0.000 1.273 871 G CA 0.299 45.399 45.100 0.000 0.000 0.798 871 G HN 0.913 nan 8.290 nan 0.000 0.509 872 S N -2.531 113.173 115.700 0.006 0.000 2.643 872 S HA 0.894 5.364 4.470 -0.000 0.000 0.266 872 S C -0.455 174.150 174.600 0.009 0.000 1.130 872 S CA 0.256 58.459 58.200 0.005 0.000 0.817 872 S CB 1.417 64.622 63.200 0.008 0.000 1.107 872 S HN 2.602 nan 8.310 nan 0.000 0.471 873 G N -1.065 107.737 108.800 0.004 0.000 2.355 873 G HA2 0.626 4.586 3.960 -0.000 0.000 0.296 873 G HA3 0.626 4.586 3.960 -0.000 0.000 0.296 873 G C -0.231 174.668 174.900 -0.002 0.000 1.507 873 G CA -0.008 45.095 45.100 0.004 0.000 0.823 873 G HN 1.361 nan 8.290 nan 0.000 0.569 874 G N -1.412 107.387 108.800 -0.002 0.000 3.019 874 G HA2 1.071 5.031 3.960 -0.000 0.000 0.152 874 G HA3 1.071 5.031 3.960 -0.000 0.000 0.152 874 G C 0.633 175.528 174.900 -0.008 0.000 1.320 874 G CA 0.262 45.361 45.100 -0.003 0.000 1.013 874 G HN 2.382 nan 8.290 nan 0.000 0.593 875 G N -1.377 107.419 108.800 -0.006 0.000 2.343 875 G HA2 0.319 4.279 3.960 -0.000 0.000 0.562 875 G HA3 0.319 4.279 3.960 -0.000 0.000 0.562 875 G C -0.252 174.647 174.900 -0.002 0.000 1.269 875 G CA 0.081 45.178 45.100 -0.006 0.000 1.011 875 G HN 1.017 nan 8.290 nan 0.000 0.498 876 R N -0.506 119.995 120.500 0.001 0.000 3.067 876 R HA 0.695 5.035 4.340 -0.000 0.000 0.222 876 R C 1.381 177.686 176.300 0.008 0.000 1.551 876 R CA -0.333 55.770 56.100 0.005 0.000 1.034 876 R CB 0.659 30.963 30.300 0.007 0.000 1.889 876 R HN 0.487 nan 8.270 nan 0.000 0.526 877 K N 0.595 121.002 120.400 0.013 0.000 2.032 877 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 877 K C 1.431 178.047 176.600 0.027 0.000 1.048 877 K CA 2.240 58.538 56.287 0.018 0.000 0.927 877 K CB -0.204 32.306 32.500 0.015 0.000 0.712 877 K HN 0.662 nan 8.250 nan 0.000 0.441 878 D N -0.127 120.293 120.400 0.033 0.000 2.301 878 D HA -0.014 4.626 4.640 -0.000 0.000 0.206 878 D C 0.459 176.800 176.300 0.069 0.000 0.979 878 D CA 0.325 54.358 54.000 0.055 0.000 0.874 878 D CB 0.280 41.112 40.800 0.054 0.000 0.968 878 D HN -0.048 nan 8.370 nan 0.000 0.510 879 V N 0.333 120.275 119.914 0.046 0.000 2.789 879 V HA 0.723 4.842 4.120 -0.000 0.000 0.311 879 V C -0.781 175.321 176.094 0.014 0.000 1.073 879 V CA -1.010 61.320 62.300 0.051 0.000 0.921 879 V CB 1.931 33.784 31.823 0.049 0.000 1.009 879 V HN 0.413 nan 8.190 nan 0.000 0.426 880 A N 3.084 125.903 122.820 -0.002 0.000 2.437 880 A HA 0.825 5.144 4.320 -0.000 0.000 0.293 880 A C -0.982 176.587 177.584 -0.024 0.000 1.038 880 A CA -0.594 51.431 52.037 -0.021 0.000 0.708 880 A CB 1.742 20.716 19.000 -0.043 0.000 1.251 880 A HN 0.701 nan 8.150 nan 0.000 0.409 881 Q N 0.102 119.890 119.800 -0.021 0.000 2.237 881 Q HA 0.818 5.158 4.340 -0.000 0.000 0.219 881 Q C 0.532 176.526 176.000 -0.010 0.000 0.999 881 Q CA 0.676 56.466 55.803 -0.022 0.000 0.959 881 Q CB 1.474 30.191 28.738 -0.035 0.000 1.173 881 Q HN 1.463 nan 8.270 nan 0.000 0.527 882 G N -1.592 107.215 108.800 0.011 0.000 2.356 882 G HA2 0.627 4.587 3.960 -0.000 0.000 0.294 882 G HA3 0.627 4.587 3.960 -0.000 0.000 0.294 882 G C -2.016 172.937 174.900 0.088 0.000 1.423 882 G CA -0.157 44.962 45.100 0.032 0.000 0.806 882 G HN 0.654 nan 8.290 nan 0.000 0.527 883 A N -0.834 122.035 122.820 0.082 0.000 2.475 883 A HA 0.981 5.301 4.320 -0.000 0.000 0.301 883 A C -1.011 176.600 177.584 0.044 0.000 1.059 883 A CA -0.706 51.395 52.037 0.106 0.000 0.710 883 A CB 2.179 21.249 19.000 0.118 0.000 1.288 883 A HN 1.802 nan 8.150 nan 0.000 0.408 884 V N 1.269 121.196 119.914 0.021 0.000 3.178 884 V HA 0.272 4.392 4.120 -0.000 0.000 0.302 884 V C 0.503 176.584 176.094 -0.022 0.000 1.262 884 V CA -0.480 61.819 62.300 -0.002 0.000 1.030 884 V CB 1.958 33.778 31.823 -0.005 0.000 1.074 884 V HN 1.084 nan 8.190 nan 0.000 0.438 885 Q N -0.022 119.764 119.800 -0.023 0.000 2.036 885 Q HA 0.095 4.435 4.340 -0.000 0.000 0.195 885 Q C 0.482 176.462 176.000 -0.033 0.000 0.971 885 Q CA 0.597 56.381 55.803 -0.031 0.000 0.826 885 Q CB 0.153 28.877 28.738 -0.023 0.000 0.896 885 Q HN 0.565 nan 8.270 nan 0.000 0.449 886 Q N 1.246 121.031 119.800 -0.025 0.000 2.337 886 Q HA 0.068 4.407 4.340 -0.000 0.000 0.270 886 Q C -0.781 175.203 176.000 -0.026 0.000 1.002 886 Q CA 0.195 55.983 55.803 -0.024 0.000 0.888 886 Q CB 0.737 29.463 28.738 -0.019 0.000 1.222 886 Q HN 0.180 nan 8.270 nan 0.000 0.400 887 L N 5.686 126.894 121.223 -0.026 0.000 2.265 887 L HA 0.370 4.710 4.340 -0.000 0.000 0.289 887 L C -0.895 175.963 176.870 -0.019 0.000 1.033 887 L CA -0.341 54.484 54.840 -0.024 0.000 0.814 887 L CB 0.517 42.560 42.059 -0.026 0.000 1.203 887 L HN 0.603 nan 8.230 nan 0.000 0.423 888 L N 3.868 125.079 121.223 -0.019 0.000 2.418 888 L HA 0.265 4.604 4.340 -0.000 0.000 0.265 888 L C 0.255 177.114 176.870 -0.017 0.000 1.143 888 L CA -0.319 54.509 54.840 -0.020 0.000 0.809 888 L CB 1.066 43.110 42.059 -0.025 0.000 1.124 888 L HN 0.610 nan 8.230 nan 0.000 0.456 889 D N 1.003 121.392 120.400 -0.018 0.000 2.313 889 D HA 0.078 4.718 4.640 -0.000 0.000 0.247 889 D C 0.993 177.280 176.300 -0.021 0.000 1.094 889 D CA -0.189 53.801 54.000 -0.017 0.000 0.925 889 D CB 1.100 41.889 40.800 -0.018 0.000 1.188 889 D HN 0.354 nan 8.370 nan 0.000 0.430 890 R N 1.762 122.252 120.500 -0.017 0.000 2.097 890 R HA -0.251 4.089 4.340 -0.000 0.000 0.236 890 R C 1.569 177.848 176.300 -0.036 0.000 1.135 890 R CA 2.113 58.202 56.100 -0.019 0.000 0.934 890 R CB -0.340 29.954 30.300 -0.011 0.000 0.846 890 R HN 0.619 nan 8.270 nan 0.000 0.431 891 E N 0.942 121.117 120.200 -0.043 0.000 2.130 891 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 891 E C 0.043 176.603 176.600 -0.065 0.000 0.998 891 E CA 1.383 57.743 56.400 -0.065 0.000 0.806 891 E CB -0.120 29.547 29.700 -0.056 0.000 0.738 891 E HN 0.432 nan 8.360 nan 0.000 0.459 895 D N 1.134 121.479 120.400 -0.092 0.000 2.127 895 D HA -0.162 4.478 4.640 -0.000 0.000 0.190 895 D C 1.922 178.245 176.300 0.038 0.000 1.000 895 D CA 2.156 56.131 54.000 -0.042 0.000 0.839 895 D CB 0.155 40.930 40.800 -0.042 0.000 0.955 895 D HN 0.091 nan 8.370 nan 0.000 0.446 896 V N 1.856 121.781 119.914 0.019 0.000 2.214 896 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 896 V C 2.665 178.798 176.094 0.066 0.000 1.051 896 V CA 1.622 63.939 62.300 0.029 0.000 1.003 896 V CB -0.660 31.156 31.823 -0.011 0.000 0.635 896 V HN 0.204 nan 8.190 nan 0.000 0.447 897 I N -0.910 119.681 120.570 0.036 0.000 2.121 897 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 897 I C 2.402 178.558 176.117 0.065 0.000 1.047 897 I CA 2.173 63.485 61.300 0.020 0.000 1.308 897 I CB -0.610 37.399 38.000 0.015 0.000 1.015 897 I HN 0.211 nan 8.210 nan 0.000 0.410 898 F N 0.749 120.612 119.950 -0.144 0.000 2.069 898 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 898 F C 2.786 178.436 175.800 -0.251 0.000 1.113 898 F CA 1.823 59.673 58.000 -0.250 0.000 1.214 898 F CB -0.730 38.206 39.000 -0.106 0.000 0.978 898 F HN -0.013 nan 8.300 nan 0.000 0.474 899 R N -0.373 120.180 120.500 0.087 0.000 2.091 899 R HA -0.240 4.100 4.340 -0.000 0.000 0.238 899 R C 2.417 178.712 176.300 -0.009 0.000 1.136 899 R CA 1.712 57.829 56.100 0.027 0.000 0.959 899 R CB -0.915 29.417 30.300 0.052 0.000 0.856 899 R HN 0.305 nan 8.270 nan 0.000 0.437 900 F N 1.537 121.420 119.950 -0.111 0.000 2.065 900 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 900 F C 1.890 177.651 175.800 -0.065 0.000 1.112 900 F CA 1.808 59.768 58.000 -0.066 0.000 1.212 900 F CB -0.384 38.571 39.000 -0.075 0.000 0.975 900 F HN -0.017 nan 8.300 nan 0.000 0.476 901 L N -0.794 120.282 121.223 -0.245 0.000 2.027 901 L HA -0.204 4.136 4.340 -0.000 0.000 0.206 901 L C 2.758 179.385 176.870 -0.406 0.000 1.074 901 L CA 1.471 55.974 54.840 -0.561 0.000 0.745 901 L CB -1.237 40.148 42.059 -1.124 0.000 0.898 901 L HN 0.244 nan 8.230 nan 0.000 0.433 902 S N -0.239 115.176 115.700 -0.474 0.000 2.374 902 S HA -0.231 4.238 4.470 -0.000 0.000 0.227 902 S C 1.835 176.403 174.600 -0.054 0.000 1.037 902 S CA 1.708 59.827 58.200 -0.136 0.000 1.024 902 S CB -0.097 63.074 63.200 -0.048 0.000 0.861 902 S HN 0.445 nan 8.310 nan 0.000 0.456 903 E N -0.370 119.745 120.200 -0.142 0.000 2.028 903 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 903 E C 2.186 178.656 176.600 -0.216 0.000 0.984 903 E CA 1.152 57.440 56.400 -0.188 0.000 0.800 903 E CB -0.363 29.168 29.700 -0.281 0.000 0.758 903 E HN 0.617 nan 8.360 nan 0.000 0.448 904 H N 0.127 119.071 119.070 -0.211 0.000 2.265 904 H HA 0.011 4.566 4.556 -0.000 0.000 0.295 904 H C 0.998 176.297 175.328 -0.048 0.000 1.084 904 H CA 1.284 57.240 56.048 -0.153 0.000 1.261 904 H CB 0.293 29.943 29.762 -0.187 0.000 1.360 904 H HN 0.159 nan 8.280 nan 0.000 0.487 905 E N 0.000 120.300 120.200 0.166 0.000 2.725 905 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 905 E CA 0.000 56.477 56.400 0.128 0.000 0.976 905 E CB 0.000 29.740 29.700 0.067 0.000 0.812 905 E HN 0.000 nan 8.360 nan 0.000 0.440