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_A 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 IFRFLSEHEG 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 0.000 174.897 174.900 -0.004 0.000 0.946 737 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 738 E N 0.835 121.032 120.200 -0.004 0.000 2.511 738 E HA 0.322 4.672 4.350 -0.000 0.000 0.196 738 E C 2.037 178.634 176.600 -0.005 0.000 1.066 738 E CA 0.774 57.172 56.400 -0.004 0.000 0.871 738 E CB 0.205 29.903 29.700 -0.004 0.000 0.863 738 E HN 0.417 nan 8.360 nan 0.000 0.520 739 A N 0.444 123.261 122.820 -0.005 0.000 2.337 739 A HA 0.471 4.791 4.320 -0.000 0.000 0.227 739 A C 1.871 179.452 177.584 -0.006 0.000 1.259 739 A CA 0.536 52.570 52.037 -0.006 0.000 0.870 739 A CB -0.084 18.913 19.000 -0.006 0.000 0.927 739 A HN 0.229 nan 8.150 nan 0.000 0.497 740 A N 0.099 122.915 122.820 -0.006 0.000 2.178 740 A HA 0.237 4.557 4.320 -0.000 0.000 0.211 740 A C 1.804 179.384 177.584 -0.007 0.000 1.157 740 A CA 0.962 52.995 52.037 -0.006 0.000 0.780 740 A CB -0.463 18.533 19.000 -0.006 0.000 0.828 740 A HN 0.791 nan 8.150 nan 0.000 0.476 741 I N -2.400 118.166 120.570 -0.007 0.000 2.927 741 I HA 0.042 4.212 4.170 -0.000 0.000 0.268 741 I C 1.905 178.018 176.117 -0.007 0.000 1.153 741 I CA 1.104 62.400 61.300 -0.007 0.000 1.459 741 I CB -0.590 37.407 38.000 -0.006 0.000 1.149 741 I HN 0.349 nan 8.210 nan 0.000 0.443 742 E N 2.850 123.045 120.200 -0.007 0.000 2.265 742 E HA -0.125 4.225 4.350 -0.000 0.000 0.196 742 E C 2.056 178.650 176.600 -0.009 0.000 0.996 742 E CA 1.226 57.621 56.400 -0.008 0.000 0.832 742 E CB -0.215 29.481 29.700 -0.007 0.000 0.756 742 E HN 0.583 nan 8.360 nan 0.000 0.491 743 A N 1.295 124.110 122.820 -0.009 0.000 1.935 743 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 743 A C 2.408 179.985 177.584 -0.011 0.000 1.178 743 A CA 0.644 52.675 52.037 -0.010 0.000 0.640 743 A CB -0.383 18.611 19.000 -0.010 0.000 0.825 743 A HN 0.173 nan 8.150 nan 0.000 0.447 744 V N 0.247 120.155 119.914 -0.010 0.000 2.490 744 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 744 V C 2.454 178.541 176.094 -0.011 0.000 1.061 744 V CA 2.388 64.682 62.300 -0.010 0.000 1.064 744 V CB -0.700 31.117 31.823 -0.009 0.000 0.670 744 V HN 0.582 nan 8.190 nan 0.000 0.461 745 E N -0.522 119.671 120.200 -0.011 0.000 2.106 745 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 745 E C 1.464 178.056 176.600 -0.013 0.000 0.984 745 E CA 0.410 56.804 56.400 -0.011 0.000 0.806 745 E CB -0.089 29.605 29.700 -0.010 0.000 0.750 745 E HN 0.498 nan 8.360 nan 0.000 0.458 749 R N 2.011 122.500 120.500 -0.018 0.000 2.070 749 R HA 0.064 4.404 4.340 -0.000 0.000 0.227 749 R C 2.327 178.613 176.300 -0.023 0.000 1.147 749 R CA 1.298 57.387 56.100 -0.019 0.000 0.924 749 R CB -0.246 30.044 30.300 -0.018 0.000 0.827 749 R HN 0.034 nan 8.270 nan 0.000 0.431 750 L N 1.185 122.393 121.223 -0.025 0.000 2.034 750 L HA -0.298 4.042 4.340 -0.000 0.000 0.217 750 L C 2.700 179.550 176.870 -0.034 0.000 1.077 750 L CA 1.607 56.428 54.840 -0.030 0.000 0.769 750 L CB -0.641 41.400 42.059 -0.031 0.000 0.890 750 L HN 0.428 nan 8.230 nan 0.000 0.435 751 L N -0.432 120.772 121.223 -0.031 0.000 1.970 751 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 751 L C 2.947 179.796 176.870 -0.035 0.000 1.071 751 L CA 1.518 56.338 54.840 -0.034 0.000 0.751 751 L CB -0.282 41.760 42.059 -0.029 0.000 0.889 751 L HN 0.172 nan 8.230 nan 0.000 0.432 752 R N -0.336 120.146 120.500 -0.029 0.000 2.127 752 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 752 R C 2.044 178.325 176.300 -0.033 0.000 1.134 752 R CA 1.610 57.692 56.100 -0.029 0.000 0.975 752 R CB -0.215 30.071 30.300 -0.023 0.000 0.865 752 R HN 0.589 nan 8.270 nan 0.000 0.447 753 E N 0.099 120.279 120.200 -0.033 0.000 2.000 753 E HA -0.208 4.142 4.350 -0.000 0.000 0.199 753 E C 2.033 178.606 176.600 -0.044 0.000 1.011 753 E CA 1.344 57.724 56.400 -0.034 0.000 0.836 753 E CB -0.198 29.482 29.700 -0.032 0.000 0.778 753 E HN 0.321 nan 8.360 nan 0.000 0.462 754 A N 0.796 123.586 122.820 -0.051 0.000 1.917 754 A HA -0.264 4.055 4.320 -0.000 0.000 0.219 754 A C 2.278 179.816 177.584 -0.077 0.000 1.182 754 A CA 2.124 54.121 52.037 -0.066 0.000 0.633 754 A CB -0.878 18.080 19.000 -0.070 0.000 0.819 754 A HN 0.254 nan 8.150 nan 0.000 0.448 755 S N -1.236 114.425 115.700 -0.065 0.000 2.419 755 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 755 S C 2.223 176.784 174.600 -0.065 0.000 1.019 755 S CA 1.749 59.910 58.200 -0.066 0.000 0.982 755 S CB -0.326 62.845 63.200 -0.048 0.000 0.789 755 S HN 0.607 nan 8.310 nan 0.000 0.490 756 S N 0.932 116.599 115.700 -0.055 0.000 2.404 756 S HA 0.138 4.608 4.470 -0.000 0.000 0.223 756 S C 1.690 176.257 174.600 -0.055 0.000 1.040 756 S CA 0.694 58.865 58.200 -0.047 0.000 0.957 756 S CB -0.415 62.765 63.200 -0.034 0.000 0.826 756 S HN 0.733 nan 8.310 nan 0.000 0.491 757 I N -0.528 120.006 120.570 -0.060 0.000 3.164 757 I HA 0.040 4.210 4.170 -0.000 0.000 0.278 757 I C 0.712 176.773 176.117 -0.093 0.000 1.320 757 I CA 1.256 62.521 61.300 -0.060 0.000 1.422 757 I CB -0.153 37.816 38.000 -0.052 0.000 1.066 757 I HN 0.251 nan 8.210 nan 0.000 0.503 758 L N 1.070 122.216 121.223 -0.128 0.000 2.966 758 L HA 0.331 4.671 4.340 -0.000 0.000 0.262 758 L C -0.033 176.753 176.870 -0.141 0.000 1.165 758 L CA -0.463 54.249 54.840 -0.213 0.000 0.978 758 L CB 0.113 41.973 42.059 -0.332 0.000 1.337 758 L HN 0.223 nan 8.230 nan 0.000 0.563 759 R N 0.795 121.246 120.500 -0.081 0.000 3.079 759 R HA -0.129 4.211 4.340 -0.000 0.000 0.254 759 R C -0.826 175.447 176.300 -0.045 0.000 0.900 759 R CA 0.551 56.623 56.100 -0.047 0.000 0.641 759 R CB -2.556 27.730 30.300 -0.023 0.000 1.307 759 R HN 0.253 nan 8.270 nan 0.000 0.477 760 V N -3.378 116.507 119.914 -0.050 0.000 3.178 760 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 760 V C 0.517 176.592 176.094 -0.031 0.000 1.262 760 V CA -1.441 60.836 62.300 -0.038 0.000 1.030 760 V CB 2.498 34.291 31.823 -0.051 0.000 1.074 760 V HN 0.254 nan 8.190 nan 0.000 0.438 761 E N 3.343 123.531 120.200 -0.020 0.000 2.414 761 E HA 0.144 4.494 4.350 -0.000 0.000 0.263 761 E C -1.657 174.930 176.600 -0.022 0.000 1.000 761 E CA -1.092 55.298 56.400 -0.017 0.000 0.914 761 E CB 1.002 30.696 29.700 -0.010 0.000 0.948 761 E HN 0.614 nan 8.360 nan 0.000 0.444 762 P HA -0.198 nan 4.420 nan 0.000 0.223 762 P C 0.672 177.960 177.300 -0.020 0.000 1.144 762 P CA 1.139 64.224 63.100 -0.025 0.000 0.783 762 P CB 0.292 31.979 31.700 -0.022 0.000 0.771 763 A N 0.142 122.954 122.820 -0.015 0.000 2.081 763 A HA 0.037 4.357 4.320 -0.000 0.000 0.214 763 A C 1.921 179.500 177.584 -0.008 0.000 1.158 763 A CA 0.617 52.647 52.037 -0.010 0.000 0.724 763 A CB -0.378 18.617 19.000 -0.007 0.000 0.826 763 A HN 0.135 nan 8.150 nan 0.000 0.463 764 K N -0.377 120.017 120.400 -0.009 0.000 2.437 764 K HA 0.217 4.537 4.320 -0.000 0.000 0.205 764 K C 1.131 177.724 176.600 -0.012 0.000 1.026 764 K CA -0.256 56.028 56.287 -0.004 0.000 1.153 764 K CB 0.216 32.716 32.500 -0.000 0.000 0.863 764 K HN 0.345 nan 8.250 nan 0.000 0.502 765 L N 2.345 123.555 121.223 -0.022 0.000 1.961 765 L HA -0.024 4.316 4.340 -0.000 0.000 0.209 765 L C -1.233 175.622 176.870 -0.025 0.000 1.075 765 L CA 1.712 56.530 54.840 -0.037 0.000 0.749 765 L CB -0.980 41.053 42.059 -0.045 0.000 0.890 765 L HN -0.040 nan 8.230 nan 0.000 0.433 766 P HA -0.257 nan 4.420 nan 0.000 0.219 766 P C 1.382 178.694 177.300 0.020 0.000 1.158 766 P CA 2.085 65.183 63.100 -0.003 0.000 0.895 766 P CB -0.149 31.549 31.700 -0.002 0.000 0.792 767 K N -0.958 119.456 120.400 0.024 0.000 2.032 767 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 767 K C 2.216 178.859 176.600 0.071 0.000 1.048 767 K CA 2.301 58.615 56.287 0.045 0.000 0.927 767 K CB -1.204 31.318 32.500 0.037 0.000 0.712 767 K HN 0.363 nan 8.250 nan 0.000 0.441 768 T N -0.859 113.728 114.554 0.055 0.000 2.857 768 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 768 T C 2.162 176.933 174.700 0.117 0.000 1.048 768 T CA 1.049 63.203 62.100 0.089 0.000 1.139 768 T CB -0.559 68.309 68.868 0.001 0.000 0.874 768 T HN -0.072 nan 8.240 nan 0.000 0.455 769 V N 1.771 121.708 119.914 0.038 0.000 2.332 769 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 769 V C 2.777 178.977 176.094 0.177 0.000 1.055 769 V CA 2.294 64.627 62.300 0.054 0.000 1.038 769 V CB -0.857 30.958 31.823 -0.014 0.000 0.651 769 V HN 0.600 nan 8.190 nan 0.000 0.450 770 E N 0.054 120.347 120.200 0.156 0.000 2.031 770 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 770 E C 2.568 179.310 176.600 0.236 0.000 0.994 770 E CA 1.180 57.700 56.400 0.200 0.000 0.800 770 E CB -0.159 29.621 29.700 0.132 0.000 0.752 770 E HN 0.313 nan 8.360 nan 0.000 0.447 771 R N 0.059 120.685 120.500 0.211 0.000 2.097 771 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 771 R C 2.232 178.690 176.300 0.263 0.000 1.135 771 R CA 1.722 57.944 56.100 0.204 0.000 0.934 771 R CB -0.838 29.587 30.300 0.209 0.000 0.846 771 R HN 0.228 nan 8.270 nan 0.000 0.431 772 F N 0.228 120.251 119.950 0.122 0.000 2.161 772 F HA -0.203 4.324 4.527 -0.000 0.000 0.300 772 F C 2.315 178.268 175.800 0.254 0.000 1.089 772 F CA 1.507 59.601 58.000 0.157 0.000 1.282 772 F CB -0.773 38.303 39.000 0.127 0.000 1.010 772 F HN 0.091 nan 8.300 nan 0.000 0.485 773 F N 0.402 120.502 119.950 0.249 0.000 2.216 773 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 773 F C 2.286 178.224 175.800 0.231 0.000 1.085 773 F CA 0.795 58.900 58.000 0.175 0.000 1.326 773 F CB 0.016 39.058 39.000 0.069 0.000 1.027 773 F HN -0.132 nan 8.300 nan 0.000 0.497 774 E N 0.892 121.132 120.200 0.066 0.000 2.006 774 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 774 E C 2.034 178.615 176.600 -0.032 0.000 0.993 774 E CA 1.479 57.838 56.400 -0.067 0.000 0.808 774 E CB -0.710 28.987 29.700 -0.006 0.000 0.764 774 E HN 0.553 nan 8.360 nan 0.000 0.449 775 E N 0.149 120.346 120.200 -0.005 0.000 2.086 775 E HA -0.246 4.104 4.350 -0.000 0.000 0.205 775 E C 1.952 178.545 176.600 -0.011 0.000 1.027 775 E CA 1.485 57.852 56.400 -0.056 0.000 0.830 775 E CB -0.502 29.105 29.700 -0.156 0.000 0.751 775 E HN 0.317 nan 8.360 nan 0.000 0.456 776 W N 2.022 123.267 121.300 -0.092 0.000 2.325 776 W HA -0.239 4.421 4.660 -0.000 0.000 0.299 776 W C 1.977 178.445 176.519 -0.086 0.000 1.215 776 W CA 1.845 59.168 57.345 -0.037 0.000 1.244 776 W CB 0.089 29.612 29.460 0.104 0.000 1.140 776 W HN -0.096 nan 8.180 nan 0.000 0.523 777 K N -0.386 120.056 120.400 0.070 0.000 2.116 777 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 777 K C 1.641 178.105 176.600 -0.226 0.000 1.052 777 K CA 1.416 57.620 56.287 -0.139 0.000 0.952 777 K CB -0.380 32.038 32.500 -0.137 0.000 0.729 777 K HN 0.114 nan 8.250 nan 0.000 0.446 778 D N 1.375 121.677 120.400 -0.162 0.000 2.078 778 D HA -0.180 4.460 4.640 -0.000 0.000 0.193 778 D C 1.980 178.171 176.300 -0.182 0.000 0.990 778 D CA 1.302 55.216 54.000 -0.144 0.000 0.827 778 D CB -0.266 40.470 40.800 -0.106 0.000 0.975 778 D HN 0.222 nan 8.370 nan 0.000 0.451 779 Q N 0.274 119.950 119.800 -0.207 0.000 2.133 779 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 779 Q C 2.308 178.141 176.000 -0.278 0.000 0.991 779 Q CA 1.146 56.816 55.803 -0.221 0.000 0.867 779 Q CB -0.016 28.584 28.738 -0.231 0.000 0.911 779 Q HN 0.218 nan 8.270 nan 0.000 0.417 780 R N 0.597 120.844 120.500 -0.423 0.000 2.083 780 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 780 R C 2.215 178.364 176.300 -0.251 0.000 1.137 780 R CA 1.464 57.304 56.100 -0.433 0.000 0.951 780 R CB -0.314 29.592 30.300 -0.656 0.000 0.851 780 R HN 0.072 nan 8.270 nan 0.000 0.434 781 K N 1.281 121.557 120.400 -0.206 0.000 2.062 781 K HA -0.152 4.168 4.320 -0.000 0.000 0.205 781 K C 1.912 178.446 176.600 -0.109 0.000 1.051 781 K CA 1.606 57.814 56.287 -0.133 0.000 0.941 781 K CB -0.175 32.261 32.500 -0.108 0.000 0.719 781 K HN -0.050 nan 8.250 nan 0.000 0.440 782 E N 0.832 120.962 120.200 -0.116 0.000 2.070 782 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 782 E C 1.811 178.361 176.600 -0.082 0.000 1.004 782 E CA 1.946 58.291 56.400 -0.091 0.000 0.805 782 E CB -0.368 29.275 29.700 -0.094 0.000 0.744 782 E HN 0.449 nan 8.360 nan 0.000 0.451 783 I N 0.338 120.848 120.570 -0.100 0.000 2.208 783 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 783 I C 2.325 178.403 176.117 -0.064 0.000 1.097 783 I CA 1.465 62.716 61.300 -0.082 0.000 1.363 783 I CB -0.295 37.645 38.000 -0.101 0.000 1.051 783 I HN 0.179 nan 8.210 nan 0.000 0.413 784 E N 1.007 121.163 120.200 -0.073 0.000 2.150 784 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 784 E C 2.170 178.746 176.600 -0.041 0.000 0.985 784 E CA 1.068 57.435 56.400 -0.054 0.000 0.814 784 E CB -0.154 29.510 29.700 -0.060 0.000 0.752 784 E HN 0.216 nan 8.360 nan 0.000 0.466 785 R N 0.015 120.488 120.500 -0.046 0.000 2.070 785 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 785 R C 2.394 178.678 176.300 -0.026 0.000 1.138 785 R CA 1.468 57.547 56.100 -0.035 0.000 0.936 785 R CB -0.539 29.738 30.300 -0.040 0.000 0.839 785 R HN 0.248 nan 8.270 nan 0.000 0.429 786 L N 1.181 122.386 121.223 -0.030 0.000 2.013 786 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 786 L C 2.669 179.536 176.870 -0.006 0.000 1.073 786 L CA 1.643 56.470 54.840 -0.021 0.000 0.753 786 L CB -0.566 41.476 42.059 -0.028 0.000 0.890 786 L HN 0.223 nan 8.230 nan 0.000 0.432 787 K N -0.405 119.992 120.400 -0.006 0.000 2.113 787 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 787 K C 2.357 178.972 176.600 0.025 0.000 1.047 787 K CA 1.735 58.030 56.287 0.014 0.000 0.928 787 K CB -0.377 32.126 32.500 0.006 0.000 0.716 787 K HN 0.272 nan 8.250 nan 0.000 0.446 788 S N 0.954 116.659 115.700 0.008 0.000 2.363 788 S HA -0.141 4.329 4.470 -0.000 0.000 0.218 788 S C 2.156 176.769 174.600 0.021 0.000 1.035 788 S CA 1.651 59.856 58.200 0.008 0.000 1.043 788 S CB -0.379 62.818 63.200 -0.006 0.000 0.986 788 S HN 0.080 nan 8.310 nan 0.000 0.423 789 V N 2.608 122.530 119.914 0.013 0.000 2.277 789 V HA -0.265 3.855 4.120 -0.000 0.000 0.253 789 V C 2.360 178.479 176.094 0.042 0.000 1.067 789 V CA 2.382 64.692 62.300 0.017 0.000 1.047 789 V CB -0.871 30.954 31.823 0.003 0.000 0.649 789 V HN 0.557 nan 8.190 nan 0.000 0.447 790 I N 0.304 120.906 120.570 0.053 0.000 2.208 790 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 790 I C 2.623 178.861 176.117 0.201 0.000 1.097 790 I CA 1.685 63.038 61.300 0.088 0.000 1.363 790 I CB -0.612 37.433 38.000 0.075 0.000 1.051 790 I HN 0.337 nan 8.210 nan 0.000 0.413 791 A N 0.055 122.987 122.820 0.187 0.000 2.015 791 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 791 A C 1.950 179.603 177.584 0.115 0.000 1.163 791 A CA 1.528 53.677 52.037 0.186 0.000 0.646 791 A CB -0.435 18.597 19.000 0.055 0.000 0.806 791 A HN 0.349 nan 8.150 nan 0.000 0.448 792 D N 0.301 120.746 120.400 0.075 0.000 2.081 792 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 792 D C 2.044 178.383 176.300 0.066 0.000 0.986 792 D CA 1.355 55.379 54.000 0.040 0.000 0.837 792 D CB -0.453 40.360 40.800 0.022 0.000 0.985 792 D HN 0.397 nan 8.370 nan 0.000 0.448 793 L N 0.093 121.361 121.223 0.075 0.000 1.997 793 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 793 L C 2.600 179.556 176.870 0.143 0.000 1.074 793 L CA 1.281 56.165 54.840 0.073 0.000 0.763 793 L CB -0.504 41.580 42.059 0.041 0.000 0.890 793 L HN 0.250 nan 8.230 nan 0.000 0.434 794 W N 0.844 122.121 121.300 -0.038 0.000 2.304 794 W HA -0.316 4.343 4.660 -0.000 0.000 0.315 794 W C 2.614 179.100 176.519 -0.055 0.000 1.233 794 W CA 2.115 59.436 57.345 -0.040 0.000 1.261 794 W CB -0.696 28.742 29.460 -0.038 0.000 1.150 794 W HN 0.229 nan 8.180 nan 0.000 0.494 795 A N 0.053 122.949 122.820 0.128 0.000 1.877 795 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 795 A C 1.894 179.477 177.584 -0.003 0.000 1.186 795 A CA 2.056 54.066 52.037 -0.045 0.000 0.620 795 A CB -1.117 17.816 19.000 -0.112 0.000 0.822 795 A HN 0.273 nan 8.150 nan 0.000 0.443 796 D N 0.051 120.467 120.400 0.027 0.000 2.133 796 D HA -0.179 4.460 4.640 -0.000 0.000 0.192 796 D C 1.873 178.194 176.300 0.035 0.000 1.001 796 D CA 1.508 55.520 54.000 0.019 0.000 0.844 796 D CB -0.329 40.484 40.800 0.023 0.000 0.944 796 D HN 0.516 nan 8.370 nan 0.000 0.447 797 I N 0.774 121.389 120.570 0.074 0.000 2.286 797 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 797 I C 1.506 177.669 176.117 0.077 0.000 1.115 797 I CA 0.272 61.618 61.300 0.077 0.000 1.392 797 I CB -0.087 37.975 38.000 0.103 0.000 1.065 797 I HN -0.045 nan 8.210 nan 0.000 0.418 801 R N 0.712 121.231 120.500 0.032 0.000 2.600 801 R HA 0.439 4.779 4.340 -0.000 0.000 0.392 801 R C 0.365 176.689 176.300 0.039 0.000 1.032 801 R CA 0.155 56.276 56.100 0.035 0.000 1.139 801 R CB 0.822 31.143 30.300 0.035 0.000 1.400 801 R HN 0.026 nan 8.270 nan 0.000 0.566 802 A N 1.475 124.319 122.820 0.040 0.000 2.448 802 A HA 0.193 4.513 4.320 -0.000 0.000 0.239 802 A C 0.233 177.858 177.584 0.069 0.000 1.080 802 A CA 0.230 52.297 52.037 0.049 0.000 0.779 802 A CB 0.470 19.499 19.000 0.049 0.000 1.026 802 A HN 0.011 nan 8.150 nan 0.000 0.499 803 E N 0.058 120.311 120.200 0.088 0.000 2.222 803 E HA 0.440 4.790 4.350 -0.000 0.000 0.267 803 E C -0.727 175.988 176.600 0.191 0.000 0.963 803 E CA -0.478 56.013 56.400 0.152 0.000 0.837 803 E CB 1.660 31.488 29.700 0.213 0.000 1.183 803 E HN 0.703 nan 8.360 nan 0.000 0.403 804 E N 0.845 121.179 120.200 0.223 0.000 2.195 804 E HA 0.457 4.807 4.350 -0.000 0.000 0.271 804 E C -1.497 175.297 176.600 0.323 0.000 0.923 804 E CA -0.568 55.962 56.400 0.218 0.000 0.790 804 E CB 0.913 30.688 29.700 0.125 0.000 1.155 804 E HN 0.251 nan 8.360 nan 0.000 0.402 805 F N 4.486 124.508 119.950 0.121 0.000 3.361 805 F HA 0.235 4.762 4.527 -0.000 0.000 0.390 805 F C -1.407 174.434 175.800 0.067 0.000 1.251 805 F CA -0.705 57.356 58.000 0.101 0.000 1.260 805 F CB 0.648 39.800 39.000 0.253 0.000 1.847 805 F HN 0.525 nan 8.300 nan 0.000 0.673 806 D N 3.543 123.929 120.400 -0.024 0.000 2.767 806 D HA -0.128 4.512 4.640 -0.000 0.000 0.239 806 D C 0.165 176.521 176.300 0.092 0.000 1.103 806 D CA 1.438 55.448 54.000 0.017 0.000 0.710 806 D CB -1.322 39.547 40.800 0.116 0.000 1.084 806 D HN 0.751 nan 8.370 nan 0.000 0.435 810 V N -0.264 119.696 119.914 0.077 0.000 2.439 810 V HA 0.822 4.942 4.120 -0.000 0.000 0.282 810 V C -0.182 175.923 176.094 0.019 0.000 1.039 810 V CA -0.761 61.539 62.300 0.000 0.000 0.913 810 V CB 1.443 33.190 31.823 -0.126 0.000 0.983 810 V HN 0.428 nan 8.190 nan 0.000 0.460 811 V N 4.121 124.088 119.914 0.089 0.000 2.448 811 V HA 0.892 5.012 4.120 -0.000 0.000 0.295 811 V C 0.346 176.501 176.094 0.101 0.000 1.025 811 V CA 0.038 62.413 62.300 0.126 0.000 0.859 811 V CB 1.338 33.281 31.823 0.201 0.000 0.988 811 V HN 1.377 nan 8.190 nan 0.000 0.431 812 A N 4.152 126.982 122.820 0.017 0.000 2.476 812 A HA 0.867 5.187 4.320 -0.000 0.000 0.280 812 A C -0.917 176.664 177.584 -0.005 0.000 1.081 812 A CA -0.428 51.592 52.037 -0.028 0.000 0.753 812 A CB 1.386 20.308 19.000 -0.131 0.000 1.248 812 A HN 0.730 nan 8.150 nan 0.000 0.424 813 E N 0.703 120.915 120.200 0.020 0.000 2.366 813 E HA 0.551 4.901 4.350 -0.000 0.000 0.278 813 E C -1.285 175.333 176.600 0.031 0.000 0.923 813 E CA -0.416 56.001 56.400 0.028 0.000 0.761 813 E CB 2.351 32.079 29.700 0.048 0.000 1.231 813 E HN 0.436 nan 8.360 nan 0.000 0.443 814 V N 3.125 123.058 119.914 0.033 0.000 2.498 814 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 814 V C -0.365 175.771 176.094 0.069 0.000 1.048 814 V CA -0.281 62.041 62.300 0.036 0.000 0.967 814 V CB 1.211 33.049 31.823 0.024 0.000 0.988 814 V HN 0.472 nan 8.190 nan 0.000 0.473 815 V N 3.304 123.268 119.914 0.084 0.000 2.962 815 V HA 0.358 4.478 4.120 -0.000 0.000 0.313 815 V C -0.467 175.730 176.094 0.171 0.000 1.099 815 V CA -0.875 61.518 62.300 0.156 0.000 0.971 815 V CB 2.275 34.193 31.823 0.157 0.000 1.028 815 V HN 0.870 nan 8.190 nan 0.000 0.430 816 D N 2.296 122.844 120.400 0.247 0.000 2.619 816 D HA 0.578 5.218 4.640 -0.000 0.000 0.224 816 D C -0.106 176.386 176.300 0.319 0.000 1.133 816 D CA 0.367 54.487 54.000 0.200 0.000 1.017 816 D CB 0.151 41.026 40.800 0.125 0.000 1.077 816 D HN 0.914 nan 8.370 nan 0.000 0.503 817 A N 2.670 125.644 122.820 0.257 0.000 2.539 817 A HA 0.555 4.875 4.320 -0.000 0.000 0.296 817 A C -0.601 177.115 177.584 0.221 0.000 1.073 817 A CA -1.010 51.183 52.037 0.261 0.000 0.700 817 A CB 1.186 20.252 19.000 0.111 0.000 1.296 817 A HN 0.533 nan 8.150 nan 0.000 0.405 821 A N 1.708 124.493 122.820 -0.059 0.000 1.841 821 A HA -0.043 4.277 4.320 -0.000 0.000 0.214 821 A C 1.811 179.259 177.584 -0.226 0.000 1.195 821 A CA 1.423 53.389 52.037 -0.119 0.000 0.611 821 A CB -0.856 18.098 19.000 -0.076 0.000 0.835 821 A HN 0.379 nan 8.150 nan 0.000 0.443 822 L N -0.412 120.699 121.223 -0.186 0.000 2.137 822 L HA -0.326 4.014 4.340 -0.000 0.000 0.213 822 L C 2.791 179.571 176.870 -0.151 0.000 1.085 822 L CA 1.822 56.553 54.840 -0.181 0.000 0.760 822 L CB -0.898 41.115 42.059 -0.075 0.000 0.893 822 L HN 0.554 nan 8.230 nan 0.000 0.434 823 Q N -0.047 119.677 119.800 -0.126 0.000 2.137 823 Q HA -0.141 4.199 4.340 -0.000 0.000 0.198 823 Q C 2.122 178.056 176.000 -0.110 0.000 0.960 823 Q CA 0.903 56.647 55.803 -0.098 0.000 0.847 823 Q CB -0.067 28.619 28.738 -0.088 0.000 0.915 823 Q HN 0.472 nan 8.270 nan 0.000 0.448 824 K N 0.547 120.870 120.400 -0.130 0.000 2.283 824 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 824 K C 1.951 178.448 176.600 -0.172 0.000 1.048 824 K CA 0.659 56.872 56.287 -0.123 0.000 0.948 824 K CB 0.130 32.571 32.500 -0.097 0.000 0.742 824 K HN 0.198 nan 8.250 nan 0.000 0.458 825 L N -0.310 120.761 121.223 -0.255 0.000 2.145 825 L HA -0.012 4.328 4.340 -0.000 0.000 0.201 825 L C 2.531 179.213 176.870 -0.313 0.000 1.075 825 L CA 0.649 55.288 54.840 -0.335 0.000 0.773 825 L CB -0.560 41.199 42.059 -0.501 0.000 0.936 825 L HN 0.079 nan 8.230 nan 0.000 0.451 826 A N 0.541 123.230 122.820 -0.219 0.000 1.884 826 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 826 A C 2.134 179.640 177.584 -0.130 0.000 1.197 826 A CA 2.152 54.114 52.037 -0.125 0.000 0.637 826 A CB -0.644 18.396 19.000 0.067 0.000 0.827 826 A HN 0.469 nan 8.150 nan 0.000 0.450 827 E N -0.770 119.376 120.200 -0.091 0.000 2.033 827 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 827 E C 2.376 178.916 176.600 -0.100 0.000 1.011 827 E CA 1.460 57.821 56.400 -0.065 0.000 0.815 827 E CB -0.266 29.401 29.700 -0.056 0.000 0.755 827 E HN 0.550 nan 8.360 nan 0.000 0.451 828 R N 0.449 120.867 120.500 -0.136 0.000 2.096 828 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 828 R C 2.575 178.767 176.300 -0.179 0.000 1.139 828 R CA 1.328 57.346 56.100 -0.137 0.000 0.952 828 R CB -0.517 29.699 30.300 -0.139 0.000 0.854 828 R HN 0.174 nan 8.270 nan 0.000 0.436 829 L N 0.039 121.069 121.223 -0.320 0.000 2.046 829 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 829 L C 2.720 179.448 176.870 -0.237 0.000 1.077 829 L CA 1.399 55.987 54.840 -0.419 0.000 0.747 829 L CB -0.600 40.853 42.059 -1.011 0.000 0.896 829 L HN 0.274 nan 8.230 nan 0.000 0.432 830 A N 0.038 122.763 122.820 -0.158 0.000 1.851 830 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 830 A C 2.123 179.709 177.584 0.004 0.000 1.195 830 A CA 1.921 53.971 52.037 0.021 0.000 0.622 830 A CB -0.687 18.357 19.000 0.073 0.000 0.831 830 A HN 0.471 nan 8.150 nan 0.000 0.444 831 E N -0.184 120.003 120.200 -0.022 0.000 2.284 831 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 831 E C 1.309 177.903 176.600 -0.010 0.000 1.008 831 E CA 1.270 57.663 56.400 -0.012 0.000 0.829 831 E CB -0.177 29.509 29.700 -0.023 0.000 0.744 831 E HN 0.591 nan 8.360 nan 0.000 0.491 832 K N -0.393 119.992 120.400 -0.025 0.000 2.458 832 K HA 0.091 4.411 4.320 -0.000 0.000 0.194 832 K C 0.736 177.341 176.600 0.008 0.000 1.024 832 K CA 0.383 56.660 56.287 -0.016 0.000 1.108 832 K CB 0.682 33.159 32.500 -0.039 0.000 0.846 832 K HN 0.172 nan 8.250 nan 0.000 0.518 833 G N 1.398 110.213 108.800 0.025 0.000 2.246 833 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 833 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 833 G C 0.012 174.950 174.900 0.064 0.000 1.055 833 G CA 0.263 45.393 45.100 0.050 0.000 0.851 833 G HN 0.457 nan 8.290 nan 0.000 0.500 834 A N -1.393 121.473 122.820 0.077 0.000 2.288 834 A HA 0.982 5.302 4.320 -0.000 0.000 0.328 834 A C -0.191 177.532 177.584 0.230 0.000 1.123 834 A CA -0.339 51.770 52.037 0.121 0.000 0.861 834 A CB 2.294 21.345 19.000 0.085 0.000 1.272 834 A HN 1.302 nan 8.150 nan 0.000 0.490 835 V N -0.227 119.807 119.914 0.199 0.000 2.808 835 V HA 0.799 4.919 4.120 -0.000 0.000 0.308 835 V C 0.481 176.470 176.094 -0.176 0.000 1.099 835 V CA 0.564 62.872 62.300 0.012 0.000 0.920 835 V CB 1.585 33.306 31.823 -0.171 0.000 1.014 835 V HN 1.891 nan 8.190 nan 0.000 0.425 836 G N 1.838 110.123 108.800 -0.857 0.000 2.399 836 G HA2 0.493 4.453 3.960 -0.000 0.000 0.256 836 G HA3 0.493 4.453 3.960 -0.000 0.000 0.256 836 G C -1.326 172.798 174.900 -1.293 0.000 1.236 836 G CA 0.261 44.840 45.100 -0.868 0.000 0.914 836 G HN 1.508 nan 8.290 nan 0.000 0.482 837 C N -0.476 118.416 119.300 -0.680 0.000 2.985 837 C HA 0.864 5.324 4.460 -0.000 0.000 0.332 837 C C -1.366 173.603 174.990 -0.036 0.000 1.164 837 C CA -0.532 58.251 59.018 -0.391 0.000 1.347 837 C CB 0.456 27.997 27.740 -0.331 0.000 1.764 837 C HN 0.914 nan 8.230 nan 0.000 0.489 841 K N 1.482 121.827 120.400 -0.091 0.000 2.451 841 K HA 0.415 4.735 4.320 -0.000 0.000 0.280 841 K C 0.547 176.947 176.600 -0.334 0.000 1.020 841 K CA 0.962 57.145 56.287 -0.173 0.000 1.008 841 K CB 0.501 32.938 32.500 -0.105 0.000 0.917 841 K HN 1.036 nan 8.250 nan 0.000 0.478 842 G N 2.316 110.811 108.800 -0.508 0.000 2.600 842 G HA2 0.190 4.150 3.960 -0.000 0.000 0.303 842 G HA3 0.190 4.150 3.960 -0.000 0.000 0.303 842 G C -1.357 173.331 174.900 -0.353 0.000 1.253 842 G CA -0.577 44.091 45.100 -0.720 0.000 0.974 842 G HN 0.617 nan 8.290 nan 0.000 0.483 843 E N -0.197 119.860 120.200 -0.238 0.000 2.265 843 E HA 0.436 4.786 4.350 -0.000 0.000 0.272 843 E C 1.287 177.832 176.600 -0.092 0.000 1.067 843 E CA 1.116 57.446 56.400 -0.116 0.000 0.900 843 E CB 0.190 29.856 29.700 -0.055 0.000 1.017 843 E HN 1.382 nan 8.360 nan 0.000 0.431 844 G N 3.985 112.739 108.800 -0.076 0.000 2.304 844 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 844 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 844 G C 0.020 174.889 174.900 -0.052 0.000 1.014 844 G CA 0.760 45.832 45.100 -0.047 0.000 0.619 844 G HN 0.761 nan 8.290 nan 0.000 0.525 845 K N -0.625 119.715 120.400 -0.100 0.000 2.533 845 K HA 0.755 5.075 4.320 -0.000 0.000 0.284 845 K C -1.186 175.302 176.600 -0.187 0.000 1.025 845 K CA -0.707 55.529 56.287 -0.085 0.000 0.900 845 K CB 1.563 34.067 32.500 0.007 0.000 1.519 845 K HN 0.525 nan 8.250 nan 0.000 0.432 846 V N 1.739 121.597 119.914 -0.094 0.000 2.417 846 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 846 V C -0.375 175.764 176.094 0.075 0.000 1.024 846 V CA -0.734 61.508 62.300 -0.098 0.000 0.861 846 V CB 0.743 32.543 31.823 -0.039 0.000 0.985 846 V HN 0.584 nan 8.190 nan 0.000 0.436 847 F N 3.652 123.594 119.950 -0.014 0.000 2.427 847 F HA 0.574 5.101 4.527 -0.000 0.000 0.352 847 F C 0.207 175.990 175.800 -0.028 0.000 1.100 847 F CA -0.699 57.290 58.000 -0.019 0.000 1.191 847 F CB 1.523 40.514 39.000 -0.016 0.000 1.128 847 F HN 0.205 nan 8.300 nan 0.000 0.533 848 V N 3.799 123.801 119.914 0.147 0.000 2.962 848 V HA 0.655 4.775 4.120 -0.000 0.000 0.313 848 V C -0.534 175.561 176.094 0.002 0.000 1.099 848 V CA -0.793 61.535 62.300 0.047 0.000 0.971 848 V CB 2.312 34.138 31.823 0.006 0.000 1.028 848 V HN 0.492 nan 8.190 nan 0.000 0.430 849 V N 1.529 121.432 119.914 -0.018 0.000 3.012 849 V HA 0.801 4.921 4.120 -0.000 0.000 0.307 849 V C -0.467 175.580 176.094 -0.080 0.000 1.166 849 V CA -0.417 61.867 62.300 -0.026 0.000 0.974 849 V CB 2.712 34.545 31.823 0.017 0.000 1.040 849 V HN 1.092 nan 8.190 nan 0.000 0.428 850 T N 0.735 115.215 114.554 -0.123 0.000 2.916 850 T HA 0.853 5.203 4.350 -0.000 0.000 0.298 850 T C -1.080 173.465 174.700 -0.258 0.000 1.031 850 T CA -0.526 61.371 62.100 -0.337 0.000 0.993 850 T CB 1.569 70.231 68.868 -0.342 0.000 1.045 850 T HN 0.774 nan 8.240 nan 0.000 0.454 851 F N -0.186 119.697 119.950 -0.111 0.000 2.577 851 F HA 0.893 5.419 4.527 -0.000 0.000 0.318 851 F C -0.245 175.516 175.800 -0.065 0.000 1.065 851 F CA -1.330 56.622 58.000 -0.080 0.000 0.929 851 F CB 1.945 40.897 39.000 -0.081 0.000 1.237 851 F HN 0.699 nan 8.300 nan 0.000 0.468 852 S N 0.445 116.222 115.700 0.128 0.000 2.677 852 S HA 0.582 5.052 4.470 -0.000 0.000 0.283 852 S C 0.075 174.755 174.600 0.134 0.000 1.159 852 S CA -0.016 58.246 58.200 0.104 0.000 1.001 852 S CB 1.039 64.298 63.200 0.098 0.000 1.032 852 S HN 1.275 nan 8.310 nan 0.000 0.487 853 G N 2.976 111.855 108.800 0.131 0.000 3.337 853 G HA2 0.291 4.251 3.960 -0.000 0.000 0.246 853 G HA3 0.291 4.251 3.960 -0.000 0.000 0.246 853 G C 0.139 175.107 174.900 0.114 0.000 1.131 853 G CA -0.095 45.069 45.100 0.106 0.000 0.773 853 G HN 0.552 nan 8.290 nan 0.000 0.544 854 Q N -0.379 119.512 119.800 0.151 0.000 2.873 854 Q HA 0.263 4.603 4.340 -0.000 0.000 0.297 854 Q C 1.015 177.177 176.000 0.270 0.000 1.064 854 Q CA -0.726 55.208 55.803 0.218 0.000 0.816 854 Q CB 1.080 29.980 28.738 0.269 0.000 1.481 854 Q HN 0.318 nan 8.270 nan 0.000 0.488 855 K N -0.591 119.974 120.400 0.276 0.000 2.218 855 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 855 K C 0.056 176.737 176.600 0.136 0.000 1.046 855 K CA 1.146 57.517 56.287 0.139 0.000 0.933 855 K CB -0.487 32.022 32.500 0.016 0.000 0.728 855 K HN 0.251 nan 8.250 nan 0.000 0.454 856 Y N 2.042 122.394 120.300 0.087 0.000 2.546 856 Y HA -0.050 4.500 4.550 -0.000 0.000 0.351 856 Y C 0.632 176.635 175.900 0.170 0.000 1.266 856 Y CA -0.568 57.620 58.100 0.147 0.000 1.487 856 Y CB 0.139 38.754 38.460 0.258 0.000 1.365 856 Y HN 0.106 nan 8.280 nan 0.000 0.642 857 D N 0.169 120.812 120.400 0.404 0.000 2.308 857 D HA 0.390 5.030 4.640 -0.000 0.000 0.242 857 D C 0.420 176.828 176.300 0.179 0.000 1.059 857 D CA -0.032 54.113 54.000 0.243 0.000 0.830 857 D CB 1.881 42.787 40.800 0.177 0.000 1.161 857 D HN 0.653 nan 8.370 nan 0.000 0.494 858 A N 5.370 128.228 122.820 0.063 0.000 1.849 858 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 858 A C 2.037 179.574 177.584 -0.077 0.000 1.202 858 A CA 1.420 53.426 52.037 -0.051 0.000 0.629 858 A CB -0.362 18.618 19.000 -0.032 0.000 0.834 858 A HN 0.764 nan 8.150 nan 0.000 0.447 859 R N -0.877 119.613 120.500 -0.017 0.000 2.119 859 R HA -0.225 4.115 4.340 -0.000 0.000 0.246 859 R C 2.245 178.546 176.300 0.002 0.000 1.146 859 R CA 1.740 57.832 56.100 -0.014 0.000 0.962 859 R CB -0.373 29.934 30.300 0.012 0.000 0.863 859 R HN 0.678 nan 8.270 nan 0.000 0.442 860 E N 1.050 121.297 120.200 0.079 0.000 2.051 860 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 860 E C 1.844 178.479 176.600 0.057 0.000 0.991 860 E CA 0.875 57.403 56.400 0.214 0.000 0.799 860 E CB -0.255 29.715 29.700 0.450 0.000 0.748 860 E HN 0.158 nan 8.360 nan 0.000 0.449 861 L N 0.619 121.584 121.223 -0.430 0.000 2.046 861 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 861 L C 2.306 178.863 176.870 -0.520 0.000 1.077 861 L CA 1.602 55.750 54.840 -1.154 0.000 0.747 861 L CB -0.857 40.433 42.059 -1.281 0.000 0.896 861 L HN 0.394 nan 8.230 nan 0.000 0.432 862 L N 0.214 121.250 121.223 -0.311 0.000 1.990 862 L HA -0.312 4.028 4.340 -0.000 0.000 0.213 862 L C 2.945 179.741 176.870 -0.122 0.000 1.072 862 L CA 1.695 56.419 54.840 -0.194 0.000 0.755 862 L CB -0.261 41.720 42.059 -0.130 0.000 0.889 862 L HN 0.283 nan 8.230 nan 0.000 0.432 863 R N -0.487 119.973 120.500 -0.067 0.000 2.094 863 R HA -0.266 4.073 4.340 -0.000 0.000 0.239 863 R C 2.183 178.473 176.300 -0.016 0.000 1.137 863 R CA 1.770 57.859 56.100 -0.017 0.000 0.943 863 R CB -0.600 29.718 30.300 0.029 0.000 0.850 863 R HN 0.339 nan 8.270 nan 0.000 0.433 864 E N 1.251 121.443 120.200 -0.012 0.000 2.108 864 E HA -0.230 4.120 4.350 -0.000 0.000 0.203 864 E C 1.753 178.320 176.600 -0.055 0.000 1.022 864 E CA 1.921 58.319 56.400 -0.004 0.000 0.823 864 E CB -0.183 29.505 29.700 -0.021 0.000 0.744 864 E HN 0.490 nan 8.360 nan 0.000 0.456 865 I N -2.461 118.040 120.570 -0.115 0.000 3.059 865 I HA 0.248 4.418 4.170 -0.000 0.000 0.270 865 I C 2.004 178.082 176.117 -0.066 0.000 1.238 865 I CA 1.362 62.600 61.300 -0.103 0.000 1.478 865 I CB -0.359 37.552 38.000 -0.149 0.000 1.097 865 I HN 0.055 nan 8.210 nan 0.000 0.455 866 G N 0.921 109.686 108.800 -0.057 0.000 2.408 866 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 866 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 866 G C 1.793 176.683 174.900 -0.018 0.000 1.150 866 G CA 0.727 45.806 45.100 -0.034 0.000 0.776 866 G HN 0.370 nan 8.290 nan 0.000 0.542 867 R N 0.285 120.778 120.500 -0.011 0.000 2.081 867 R HA -0.027 4.313 4.340 -0.000 0.000 0.235 867 R C 2.603 178.901 176.300 -0.003 0.000 1.131 867 R CA 1.549 57.650 56.100 0.001 0.000 0.960 867 R CB -0.781 29.527 30.300 0.014 0.000 0.856 867 R HN 0.233 nan 8.270 nan 0.000 0.436 868 V N 0.218 120.125 119.914 -0.011 0.000 2.307 868 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 868 V C 2.158 178.244 176.094 -0.013 0.000 1.045 868 V CA 1.981 64.274 62.300 -0.013 0.000 1.024 868 V CB -0.832 30.978 31.823 -0.022 0.000 0.651 868 V HN 0.506 nan 8.190 nan 0.000 0.449 869 A N -1.588 121.221 122.820 -0.019 0.000 2.251 869 A HA 0.137 4.457 4.320 -0.000 0.000 0.209 869 A C 0.865 178.443 177.584 -0.010 0.000 1.187 869 A CA 0.052 52.080 52.037 -0.016 0.000 0.823 869 A CB -0.320 18.667 19.000 -0.022 0.000 0.846 869 A HN 0.580 nan 8.150 nan 0.000 0.486 870 K N -1.106 119.289 120.400 -0.007 0.000 4.823 870 K HA -0.078 4.242 4.320 -0.000 0.000 0.357 870 K C 0.107 176.707 176.600 -0.000 0.000 1.055 870 K CA 0.432 56.717 56.287 -0.002 0.000 1.110 870 K CB -1.803 30.696 32.500 -0.001 0.000 1.617 870 K HN 1.018 nan 8.250 nan 0.000 0.424 871 G N -0.483 108.316 108.800 -0.001 0.000 2.506 871 G HA2 0.618 4.577 3.960 -0.000 0.000 0.292 871 G HA3 0.618 4.577 3.960 -0.000 0.000 0.292 871 G C -1.634 173.265 174.900 -0.001 0.000 1.425 871 G CA 0.029 45.131 45.100 0.003 0.000 0.788 871 G HN 0.287 nan 8.290 nan 0.000 0.490 872 S N -1.925 113.776 115.700 0.002 0.000 2.651 872 S HA 0.968 5.438 4.470 -0.000 0.000 0.279 872 S C -0.194 174.402 174.600 -0.007 0.000 1.148 872 S CA 0.530 58.728 58.200 -0.004 0.000 0.837 872 S CB 1.723 64.923 63.200 -0.000 0.000 1.138 872 S HN 2.423 nan 8.310 nan 0.000 0.478 873 G N -0.290 108.502 108.800 -0.014 0.000 2.368 873 G HA2 0.591 4.551 3.960 -0.000 0.000 0.293 873 G HA3 0.591 4.551 3.960 -0.000 0.000 0.293 873 G C -0.617 174.270 174.900 -0.022 0.000 1.467 873 G CA 0.033 45.121 45.100 -0.020 0.000 0.804 873 G HN 1.240 nan 8.290 nan 0.000 0.535 874 G N -1.985 106.800 108.800 -0.025 0.000 2.708 874 G HA2 1.045 5.005 3.960 -0.000 0.000 0.289 874 G HA3 1.045 5.005 3.960 -0.000 0.000 0.289 874 G C 0.013 174.898 174.900 -0.024 0.000 1.416 874 G CA 0.380 45.467 45.100 -0.021 0.000 0.829 874 G HN 1.993 nan 8.290 nan 0.000 0.480 875 G N -1.101 107.688 108.800 -0.018 0.000 2.725 875 G HA2 0.493 4.453 3.960 -0.000 0.000 0.098 875 G HA3 0.493 4.453 3.960 -0.000 0.000 0.098 875 G C -0.643 174.253 174.900 -0.006 0.000 1.188 875 G CA -0.524 44.566 45.100 -0.016 0.000 1.237 875 G HN 0.681 nan 8.290 nan 0.000 0.596 876 R N -0.257 120.242 120.500 -0.002 0.000 3.024 876 R HA 0.494 4.834 4.340 -0.000 0.000 0.224 876 R C 1.279 177.590 176.300 0.018 0.000 1.490 876 R CA -0.620 55.485 56.100 0.008 0.000 1.057 876 R CB 0.844 31.149 30.300 0.009 0.000 1.723 876 R HN 0.358 nan 8.270 nan 0.000 0.520 877 K N 0.747 121.164 120.400 0.029 0.000 2.116 877 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 877 K C 1.157 177.790 176.600 0.056 0.000 1.052 877 K CA 1.525 57.840 56.287 0.046 0.000 0.952 877 K CB 0.086 32.614 32.500 0.048 0.000 0.729 877 K HN 0.555 nan 8.250 nan 0.000 0.446 878 D N 0.109 120.539 120.400 0.050 0.000 2.301 878 D HA -0.014 4.626 4.640 -0.000 0.000 0.206 878 D C 0.348 176.688 176.300 0.066 0.000 0.979 878 D CA 0.340 54.378 54.000 0.064 0.000 0.874 878 D CB 0.317 41.153 40.800 0.059 0.000 0.968 878 D HN -0.064 nan 8.370 nan 0.000 0.510 879 V N 0.131 120.068 119.914 0.039 0.000 2.971 879 V HA 0.722 4.842 4.120 -0.000 0.000 0.309 879 V C -0.956 175.137 176.094 -0.002 0.000 1.130 879 V CA -1.049 61.272 62.300 0.034 0.000 0.964 879 V CB 2.011 33.854 31.823 0.033 0.000 1.029 879 V HN 0.399 nan 8.190 nan 0.000 0.427 880 A N 2.824 125.631 122.820 -0.022 0.000 2.437 880 A HA 0.847 5.167 4.320 -0.000 0.000 0.293 880 A C -1.142 176.414 177.584 -0.047 0.000 1.038 880 A CA -0.633 51.380 52.037 -0.040 0.000 0.708 880 A CB 1.786 20.751 19.000 -0.058 0.000 1.251 880 A HN 0.734 nan 8.150 nan 0.000 0.409 881 Q N 0.189 119.960 119.800 -0.048 0.000 2.221 881 Q HA 0.775 5.115 4.340 -0.000 0.000 0.242 881 Q C 0.374 176.343 176.000 -0.053 0.000 0.940 881 Q CA 0.415 56.182 55.803 -0.061 0.000 0.896 881 Q CB 1.777 30.468 28.738 -0.079 0.000 1.226 881 Q HN 1.328 nan 8.270 nan 0.000 0.463 882 G N -1.006 107.766 108.800 -0.047 0.000 2.547 882 G HA2 0.666 4.626 3.960 -0.000 0.000 0.291 882 G HA3 0.666 4.626 3.960 -0.000 0.000 0.291 882 G C -1.934 172.978 174.900 0.021 0.000 1.471 882 G CA -0.253 44.834 45.100 -0.022 0.000 0.798 882 G HN 0.648 nan 8.290 nan 0.000 0.504 883 A N -0.236 122.609 122.820 0.042 0.000 2.386 883 A HA 0.963 5.283 4.320 -0.000 0.000 0.311 883 A C -0.580 177.043 177.584 0.064 0.000 1.068 883 A CA -0.629 51.472 52.037 0.106 0.000 0.743 883 A CB 1.921 20.997 19.000 0.126 0.000 1.258 883 A HN 1.658 nan 8.150 nan 0.000 0.429 884 V N 1.028 120.980 119.914 0.063 0.000 3.165 884 V HA 0.441 4.561 4.120 -0.000 0.000 0.309 884 V C 0.667 176.770 176.094 0.015 0.000 1.267 884 V CA -0.266 62.050 62.300 0.026 0.000 1.067 884 V CB 1.839 33.668 31.823 0.009 0.000 1.082 884 V HN 1.071 nan 8.190 nan 0.000 0.451 885 Q N -0.222 119.579 119.800 0.002 0.000 2.378 885 Q HA 0.293 4.633 4.340 -0.000 0.000 0.229 885 Q C 0.598 176.589 176.000 -0.015 0.000 0.882 885 Q CA 0.069 55.867 55.803 -0.008 0.000 0.936 885 Q CB 1.099 29.834 28.738 -0.004 0.000 1.092 885 Q HN 0.694 nan 8.270 nan 0.000 0.535 886 Q N 1.186 120.978 119.800 -0.014 0.000 2.293 886 Q HA 0.408 4.748 4.340 -0.000 0.000 0.261 886 Q C -1.433 174.555 176.000 -0.020 0.000 0.960 886 Q CA -0.504 55.289 55.803 -0.016 0.000 0.882 886 Q CB 1.605 30.335 28.738 -0.013 0.000 1.275 886 Q HN 0.334 nan 8.270 nan 0.000 0.445 887 L N 5.652 126.862 121.223 -0.022 0.000 2.290 887 L HA 0.381 4.721 4.340 -0.000 0.000 0.284 887 L C -0.791 176.067 176.870 -0.019 0.000 1.078 887 L CA -0.343 54.484 54.840 -0.022 0.000 0.815 887 L CB 0.613 42.657 42.059 -0.024 0.000 1.162 887 L HN 0.639 nan 8.230 nan 0.000 0.435 888 L N 3.396 124.605 121.223 -0.022 0.000 2.375 888 L HA 0.384 4.724 4.340 -0.000 0.000 0.268 888 L C -0.013 176.845 176.870 -0.021 0.000 1.058 888 L CA -0.953 53.872 54.840 -0.024 0.000 0.803 888 L CB 1.294 43.333 42.059 -0.034 0.000 1.212 888 L HN 0.514 nan 8.230 nan 0.000 0.451 889 D N 0.073 120.462 120.400 -0.018 0.000 2.371 889 D HA 0.039 4.679 4.640 -0.000 0.000 0.242 889 D C 0.895 177.181 176.300 -0.023 0.000 1.218 889 D CA -0.112 53.880 54.000 -0.013 0.000 0.945 889 D CB 0.841 41.637 40.800 -0.007 0.000 1.137 889 D HN 0.391 nan 8.370 nan 0.000 0.464 890 R N 0.449 120.940 120.500 -0.016 0.000 2.148 890 R HA -0.107 4.233 4.340 -0.000 0.000 0.223 890 R C 1.200 177.478 176.300 -0.037 0.000 1.088 890 R CA 1.056 57.140 56.100 -0.027 0.000 0.985 890 R CB 0.226 30.520 30.300 -0.010 0.000 0.880 890 R HN 0.329 nan 8.270 nan 0.000 0.451 891 E N 1.172 121.364 120.200 -0.013 0.000 2.016 891 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 891 E C 0.444 177.038 176.600 -0.011 0.000 0.985 891 E CA 0.831 57.232 56.400 0.001 0.000 0.802 891 E CB -0.392 29.319 29.700 0.020 0.000 0.762 891 E HN 0.452 nan 8.360 nan 0.000 0.448 895 D N 1.173 121.536 120.400 -0.063 0.000 2.106 895 D HA -0.158 4.482 4.640 -0.000 0.000 0.191 895 D C 1.799 178.121 176.300 0.036 0.000 0.997 895 D CA 2.255 56.302 54.000 0.078 0.000 0.834 895 D CB 0.349 41.185 40.800 0.061 0.000 0.956 895 D HN 0.095 nan 8.370 nan 0.000 0.448 896 V N 2.026 121.916 119.914 -0.040 0.000 2.255 896 V HA -0.238 3.881 4.120 -0.000 0.000 0.247 896 V C 2.727 178.776 176.094 -0.074 0.000 1.051 896 V CA 1.822 64.090 62.300 -0.053 0.000 1.018 896 V CB -0.581 31.188 31.823 -0.091 0.000 0.641 896 V HN 0.355 nan 8.190 nan 0.000 0.445 897 I N -1.238 119.222 120.570 -0.183 0.000 2.361 897 I HA -0.238 3.932 4.170 -0.000 0.000 0.251 897 I C 2.314 178.350 176.117 -0.135 0.000 1.133 897 I CA 1.730 62.891 61.300 -0.232 0.000 1.413 897 I CB -0.199 37.564 38.000 -0.395 0.000 1.073 897 I HN 0.202 nan 8.210 nan 0.000 0.424 898 F N 1.888 121.768 119.950 -0.117 0.000 2.134 898 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 898 F C 2.629 178.389 175.800 -0.066 0.000 1.097 898 F CA 1.218 59.135 58.000 -0.140 0.000 1.264 898 F CB -0.892 38.117 39.000 0.014 0.000 1.001 898 F HN 0.069 nan 8.300 nan 0.000 0.479 899 R N -0.150 120.466 120.500 0.194 0.000 2.082 899 R HA -0.232 4.108 4.340 -0.000 0.000 0.234 899 R C 2.250 178.581 176.300 0.052 0.000 1.136 899 R CA 1.652 57.822 56.100 0.118 0.000 0.935 899 R CB -1.956 28.390 30.300 0.075 0.000 0.842 899 R HN 0.332 nan 8.270 nan 0.000 0.430 900 F N 1.785 121.632 119.950 -0.172 0.000 2.141 900 F HA -0.251 4.276 4.527 -0.000 0.000 0.300 900 F C 2.034 177.784 175.800 -0.082 0.000 1.079 900 F CA 1.487 59.298 58.000 -0.314 0.000 1.264 900 F CB -0.183 38.640 39.000 -0.295 0.000 1.011 900 F HN -0.075 nan 8.300 nan 0.000 0.487 901 L N -0.279 120.956 121.223 0.020 0.000 2.034 901 L HA -0.177 4.163 4.340 -0.000 0.000 0.203 901 L C 2.764 179.752 176.870 0.198 0.000 1.074 901 L CA 1.365 56.204 54.840 -0.002 0.000 0.748 901 L CB -1.009 40.604 42.059 -0.743 0.000 0.905 901 L HN 0.230 nan 8.230 nan 0.000 0.439 902 S N -1.344 114.523 115.700 0.279 0.000 2.469 902 S HA -0.204 4.266 4.470 -0.000 0.000 0.238 902 S C 1.598 176.311 174.600 0.187 0.000 0.998 902 S CA 1.404 59.858 58.200 0.425 0.000 0.957 902 S CB -0.163 63.280 63.200 0.404 0.000 0.764 902 S HN 0.526 nan 8.310 nan 0.000 0.514 903 E N 0.627 120.882 120.200 0.092 0.000 2.176 903 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 903 E C 1.682 178.306 176.600 0.041 0.000 0.947 903 E CA -0.089 56.349 56.400 0.064 0.000 0.960 903 E CB -0.289 29.457 29.700 0.077 0.000 1.002 903 E HN 0.669 nan 8.360 nan 0.000 0.479 904 H N -0.291 118.636 119.070 -0.238 0.000 2.518 904 H HA -0.058 4.498 4.556 -0.000 0.000 0.294 904 H C 0.562 175.651 175.328 -0.397 0.000 1.083 904 H CA 0.840 56.665 56.048 -0.371 0.000 1.264 904 H CB 0.492 29.827 29.762 -0.712 0.000 1.370 904 H HN 0.112 nan 8.280 nan 0.000 0.560 905 E N -0.517 119.531 120.200 -0.253 0.000 2.801 905 E HA 0.242 4.592 4.350 -0.000 0.000 0.212 905 E C 0.486 176.985 176.600 -0.170 0.000 0.963 905 E CA 0.269 56.440 56.400 -0.382 0.000 1.247 905 E CB 1.790 30.845 29.700 -1.075 0.000 1.076 905 E HN 0.494 nan 8.360 nan 0.000 0.504 906 G N 0.000 108.784 108.800 -0.027 0.000 5.446 906 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 906 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 906 G CA 0.000 45.120 45.100 0.033 0.000 0.502 906 G HN 0.000 nan 8.290 nan 0.000 0.925