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 3b7b_1_B DATA FIRST_RESID 744 DATA SEQUENCE SPLHAAAEAG HVDICHMLVQ AGANIDTCSE DQRTPLMEAA ENNHLEAVKY DATA SEQUENCE LIKAGALVDP KDAEGSTCLH LAAKKGHYEV VQYLLSNGQM DVNCQDDGGW DATA SEQUENCE TPMIWATEYK HVDLVKLLLS KGSDINIRDN EENICLHWAA FSGCVDIAEI DATA SEQUENCE LLAAKCDLHA VNIHGDSPLH IAARENRYDC VVLFLSRDSD VTLKNKEGET DATA SEQUENCE PLQCASLNSQ VWSALQMSKA LQDS 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 744 S HA 0.000 nan 4.470 nan 0.000 0.327 744 S C 0.000 174.661 174.600 0.102 0.000 1.055 744 S CA 0.000 58.229 58.200 0.049 0.000 1.107 744 S CB 0.000 63.264 63.200 0.107 0.000 0.593 745 P HA -0.019 nan 4.420 nan 0.000 0.216 745 P C 1.758 179.109 177.300 0.086 0.000 1.153 745 P CA 0.460 63.602 63.100 0.070 0.000 0.848 745 P CB 0.120 31.847 31.700 0.046 0.000 0.787 746 L N -1.497 119.780 121.223 0.090 0.000 2.013 746 L HA -0.293 4.029 4.340 -0.030 0.000 0.212 746 L C 2.385 179.281 176.870 0.043 0.000 1.073 746 L CA 1.911 56.786 54.840 0.058 0.000 0.753 746 L CB -0.627 41.456 42.059 0.040 0.000 0.890 746 L HN 0.096 nan 8.230 nan 0.000 0.432 747 H N -0.875 118.208 119.070 0.022 0.000 2.290 747 H HA -0.178 4.360 4.556 -0.030 0.000 0.298 747 H C 2.196 177.533 175.328 0.015 0.000 1.087 747 H CA 1.845 57.903 56.048 0.017 0.000 1.291 747 H CB -0.284 29.484 29.762 0.010 0.000 1.369 747 H HN 0.481 nan 8.280 nan 0.000 0.492 748 A N 0.603 123.514 122.820 0.151 0.000 1.908 748 A HA -0.163 4.139 4.320 -0.030 0.000 0.218 748 A C 2.528 180.137 177.584 0.043 0.000 1.181 748 A CA 1.832 53.918 52.037 0.082 0.000 0.627 748 A CB -1.114 17.928 19.000 0.069 0.000 0.818 748 A HN 0.500 nan 8.150 nan 0.000 0.445 749 A N -0.324 122.523 122.820 0.046 0.000 1.873 749 A HA 0.229 4.531 4.320 -0.030 0.000 0.215 749 A C 2.503 180.069 177.584 -0.030 0.000 1.186 749 A CA 1.943 53.995 52.037 0.025 0.000 0.616 749 A CB -0.986 18.043 19.000 0.048 0.000 0.823 749 A HN 1.046 nan 8.150 nan 0.000 0.442 750 A N -0.328 122.490 122.820 -0.002 0.000 1.930 750 A HA -0.150 4.152 4.320 -0.030 0.000 0.217 750 A C 2.020 179.634 177.584 0.050 0.000 1.175 750 A CA 1.713 53.754 52.037 0.008 0.000 0.627 750 A CB -0.507 18.484 19.000 -0.015 0.000 0.815 750 A HN 0.683 nan 8.150 nan 0.000 0.443 751 E N -0.020 120.205 120.200 0.041 0.000 2.110 751 E HA -0.101 4.231 4.350 -0.030 0.000 0.193 751 E C 1.713 178.388 176.600 0.124 0.000 0.988 751 E CA 1.012 57.456 56.400 0.074 0.000 0.804 751 E CB -0.196 29.537 29.700 0.054 0.000 0.745 751 E HN 0.517 nan 8.360 nan 0.000 0.458 752 A N -0.162 122.622 122.820 -0.060 0.000 2.251 752 A HA 0.297 4.599 4.320 -0.030 0.000 0.209 752 A C 1.639 178.751 177.584 -0.787 0.000 1.187 752 A CA 0.797 52.655 52.037 -0.299 0.000 0.823 752 A CB -0.255 18.466 19.000 -0.464 0.000 0.846 752 A HN 0.464 nan 8.150 nan 0.000 0.486 753 G N -0.634 107.780 108.800 -0.644 0.000 2.155 753 G HA2 -0.266 3.676 3.960 -0.030 0.000 0.257 753 G HA3 -0.266 3.676 3.960 -0.030 0.000 0.257 753 G C 0.021 174.672 174.900 -0.415 0.000 0.983 753 G CA 0.401 45.014 45.100 -0.811 0.000 0.676 753 G HN 0.662 nan 8.290 nan 0.000 0.528 754 H N 0.647 119.594 119.070 -0.204 0.000 3.205 754 H HA 0.340 4.878 4.556 -0.030 0.000 0.262 754 H C 1.884 177.128 175.328 -0.140 0.000 1.333 754 H CA 0.229 56.186 56.048 -0.151 0.000 1.499 754 H CB 0.466 30.164 29.762 -0.108 0.000 1.609 754 H HN 0.102 nan 8.280 nan 0.000 0.498 755 V N 2.114 121.997 119.914 -0.052 0.000 2.392 755 V HA -0.275 3.828 4.120 -0.030 0.000 0.249 755 V C 2.232 178.184 176.094 -0.236 0.000 1.059 755 V CA 2.057 64.257 62.300 -0.166 0.000 1.051 755 V CB -0.137 31.587 31.823 -0.165 0.000 0.658 755 V HN 0.582 nan 8.190 nan 0.000 0.455 756 D N 0.533 120.853 120.400 -0.133 0.000 2.087 756 D HA -0.178 4.444 4.640 -0.030 0.000 0.192 756 D C 1.984 178.241 176.300 -0.072 0.000 0.993 756 D CA 1.813 55.751 54.000 -0.104 0.000 0.828 756 D CB -0.252 40.499 40.800 -0.082 0.000 0.968 756 D HN 0.408 nan 8.370 nan 0.000 0.448 757 I N 0.071 120.613 120.570 -0.045 0.000 2.151 757 I HA -0.368 3.784 4.170 -0.030 0.000 0.243 757 I C 2.720 178.818 176.117 -0.032 0.000 1.080 757 I CA 0.820 62.106 61.300 -0.023 0.000 1.339 757 I CB -0.464 37.551 38.000 0.025 0.000 1.039 757 I HN 0.226 nan 8.210 nan 0.000 0.409 758 C N -0.065 119.205 119.300 -0.050 0.000 2.393 758 C HA -0.267 4.175 4.460 -0.030 0.000 0.276 758 C C 2.860 177.825 174.990 -0.041 0.000 1.215 758 C CA 1.423 60.422 59.018 -0.032 0.000 1.743 758 C CB -1.488 26.226 27.740 -0.043 0.000 2.044 758 C HN 0.549 nan 8.230 nan 0.000 0.464 759 H N -0.202 118.634 119.070 -0.391 0.000 2.319 759 H HA -0.146 4.392 4.556 -0.030 0.000 0.299 759 H C 2.212 177.510 175.328 -0.050 0.000 1.092 759 H CA 1.763 57.630 56.048 -0.300 0.000 1.302 759 H CB -0.244 29.217 29.762 -0.501 0.000 1.373 759 H HN 0.275 nan 8.280 nan 0.000 0.497 760 M N 0.629 120.125 119.600 -0.172 0.000 2.149 760 M HA -0.151 4.312 4.480 -0.030 0.000 0.261 760 M C 2.679 178.906 176.300 -0.122 0.000 1.064 760 M CA 0.962 56.159 55.300 -0.172 0.000 1.102 760 M CB -0.909 31.647 32.600 -0.073 0.000 1.369 760 M HN 0.325 nan 8.290 nan 0.000 0.408 761 L N -1.192 119.993 121.223 -0.063 0.000 2.072 761 L HA -0.122 4.200 4.340 -0.030 0.000 0.205 761 L C 2.466 179.326 176.870 -0.017 0.000 1.079 761 L CA 0.504 55.329 54.840 -0.025 0.000 0.752 761 L CB -0.718 41.345 42.059 0.006 0.000 0.906 761 L HN 0.026 nan 8.230 nan 0.000 0.436 762 V N -0.355 119.564 119.914 0.009 0.000 2.490 762 V HA -0.301 3.801 4.120 -0.030 0.000 0.250 762 V C 2.436 178.518 176.094 -0.021 0.000 1.061 762 V CA 1.644 63.967 62.300 0.038 0.000 1.064 762 V CB -0.366 31.551 31.823 0.156 0.000 0.670 762 V HN 0.426 nan 8.190 nan 0.000 0.461 763 Q N -0.108 119.628 119.800 -0.107 0.000 2.137 763 Q HA 0.067 4.389 4.340 -0.030 0.000 0.198 763 Q C 2.149 178.107 176.000 -0.070 0.000 0.960 763 Q CA 1.447 57.175 55.803 -0.125 0.000 0.847 763 Q CB -0.453 28.129 28.738 -0.259 0.000 0.915 763 Q HN 0.609 nan 8.270 nan 0.000 0.448 764 A N -1.093 121.690 122.820 -0.063 0.000 2.172 764 A HA 0.222 4.524 4.320 -0.030 0.000 0.216 764 A C 1.526 179.098 177.584 -0.020 0.000 1.154 764 A CA 1.282 53.297 52.037 -0.036 0.000 0.701 764 A CB -0.504 18.477 19.000 -0.031 0.000 0.789 764 A HN 0.552 nan 8.150 nan 0.000 0.465 765 G N -2.700 106.091 108.800 -0.016 0.000 2.192 765 G HA2 0.192 4.134 3.960 -0.030 0.000 0.193 765 G HA3 0.192 4.134 3.960 -0.030 0.000 0.193 765 G C 0.522 175.424 174.900 0.004 0.000 0.999 765 G CA 0.234 45.331 45.100 -0.005 0.000 0.659 765 G HN 1.546 nan 8.290 nan 0.000 0.503 766 A N 0.077 122.900 122.820 0.006 0.000 2.577 766 A HA 0.397 4.700 4.320 -0.030 0.000 0.233 766 A C 0.673 178.269 177.584 0.021 0.000 1.076 766 A CA 0.855 52.903 52.037 0.018 0.000 0.767 766 A CB 0.121 19.136 19.000 0.024 0.000 1.017 766 A HN 0.622 nan 8.150 nan 0.000 0.511 767 N N 1.106 119.822 118.700 0.027 0.000 2.420 767 N HA 0.147 4.869 4.740 -0.030 0.000 0.249 767 N C 0.834 176.357 175.510 0.022 0.000 1.033 767 N CA -0.152 52.912 53.050 0.024 0.000 0.944 767 N CB 0.771 39.275 38.487 0.029 0.000 1.113 767 N HN 0.627 nan 8.380 nan 0.000 0.502 768 I N 1.877 122.455 120.570 0.012 0.000 2.335 768 I HA -0.193 3.959 4.170 -0.030 0.000 0.251 768 I C 0.206 176.315 176.117 -0.014 0.000 1.129 768 I CA 1.182 62.483 61.300 0.001 0.000 1.402 768 I CB 0.267 38.264 38.000 -0.005 0.000 1.069 768 I HN 0.432 nan 8.210 nan 0.000 0.424 769 D N 0.751 121.150 120.400 -0.002 0.000 3.058 769 D HA 0.086 4.708 4.640 -0.030 0.000 0.272 769 D C 0.030 176.345 176.300 0.025 0.000 1.350 769 D CA 0.168 54.168 54.000 0.000 0.000 0.863 769 D CB 0.224 41.024 40.800 0.001 0.000 1.064 769 D HN 0.046 nan 8.370 nan 0.000 0.488 770 T N 0.354 114.937 114.554 0.048 0.000 2.771 770 T HA 0.221 4.553 4.350 -0.030 0.000 0.291 770 T C 0.274 175.093 174.700 0.198 0.000 0.954 770 T CA -0.297 61.869 62.100 0.109 0.000 1.045 770 T CB 0.360 69.306 68.868 0.131 0.000 0.917 770 T HN 0.134 nan 8.240 nan 0.000 0.484 771 C N 4.573 123.948 119.300 0.124 0.000 2.466 771 C HA 0.691 5.133 4.460 -0.030 0.000 0.379 771 C C 1.190 176.211 174.990 0.052 0.000 1.251 771 C CA -0.843 58.243 59.018 0.114 0.000 2.263 771 C CB 0.296 28.067 27.740 0.050 0.000 2.511 771 C HN 1.037 nan 8.230 nan 0.000 0.573 772 S N 1.223 116.921 115.700 -0.003 0.000 2.707 772 S HA 0.544 4.996 4.470 -0.030 0.000 0.276 772 S C 1.139 175.701 174.600 -0.064 0.000 1.179 772 S CA 0.269 58.387 58.200 -0.138 0.000 0.992 772 S CB 0.706 63.761 63.200 -0.242 0.000 1.030 772 S HN 0.907 nan 8.310 nan 0.000 0.554 773 E N 0.928 121.085 120.200 -0.071 0.000 2.136 773 E HA -0.253 4.079 4.350 -0.030 0.000 0.202 773 E C 1.175 177.756 176.600 -0.031 0.000 1.019 773 E CA 1.937 58.311 56.400 -0.043 0.000 0.819 773 E CB -1.500 28.174 29.700 -0.043 0.000 0.739 773 E HN 0.892 nan 8.360 nan 0.000 0.458 774 D N -0.380 119.999 120.400 -0.034 0.000 2.324 774 D HA -0.035 4.587 4.640 -0.030 0.000 0.235 774 D C 0.053 176.345 176.300 -0.014 0.000 1.095 774 D CA 0.595 54.581 54.000 -0.024 0.000 0.871 774 D CB 0.132 40.917 40.800 -0.025 0.000 0.906 774 D HN 0.436 nan 8.370 nan 0.000 0.522 775 Q N -0.251 119.545 119.800 -0.006 0.000 2.487 775 Q HA -0.189 4.133 4.340 -0.030 0.000 0.279 775 Q C -0.569 175.445 176.000 0.023 0.000 1.228 775 Q CA 0.692 56.499 55.803 0.007 0.000 0.873 775 Q CB -1.602 27.132 28.738 -0.007 0.000 1.260 775 Q HN 0.543 nan 8.270 nan 0.000 0.471 776 R N 0.538 121.075 120.500 0.061 0.000 2.445 776 R HA 0.456 4.778 4.340 -0.030 0.000 0.308 776 R C 0.527 176.942 176.300 0.191 0.000 0.961 776 R CA -0.041 56.114 56.100 0.090 0.000 0.862 776 R CB 1.260 31.608 30.300 0.081 0.000 1.144 776 R HN 0.186 nan 8.270 nan 0.000 0.447 777 T N -0.301 114.290 114.554 0.063 0.000 2.874 777 T HA 0.241 4.573 4.350 -0.030 0.000 0.281 777 T C -1.915 172.658 174.700 -0.210 0.000 0.994 777 T CA -1.861 60.219 62.100 -0.033 0.000 1.015 777 T CB 1.464 70.309 68.868 -0.038 0.000 1.028 777 T HN 0.203 nan 8.240 nan 0.000 0.523 778 P HA -0.059 nan 4.420 nan 0.000 0.216 778 P C 1.702 178.912 177.300 -0.150 0.000 1.150 778 P CA 0.283 63.140 63.100 -0.406 0.000 0.837 778 P CB -0.067 31.443 31.700 -0.317 0.000 0.786 779 L N -1.273 119.895 121.223 -0.092 0.000 2.081 779 L HA -0.191 4.131 4.340 -0.030 0.000 0.212 779 L C 2.166 179.022 176.870 -0.024 0.000 1.080 779 L CA 2.003 56.823 54.840 -0.034 0.000 0.754 779 L CB -1.036 41.013 42.059 -0.017 0.000 0.893 779 L HN -0.062 nan 8.230 nan 0.000 0.433 780 M N -1.511 118.069 119.600 -0.034 0.000 2.200 780 M HA -0.123 4.339 4.480 -0.030 0.000 0.265 780 M C 2.026 178.313 176.300 -0.022 0.000 1.066 780 M CA 1.160 56.445 55.300 -0.025 0.000 1.127 780 M CB -0.469 32.116 32.600 -0.025 0.000 1.379 780 M HN 0.127 nan 8.290 nan 0.000 0.420 781 E N 0.862 121.051 120.200 -0.019 0.000 2.118 781 E HA -0.154 4.178 4.350 -0.030 0.000 0.195 781 E C 2.144 178.741 176.600 -0.005 0.000 0.992 781 E CA 1.642 58.041 56.400 -0.001 0.000 0.804 781 E CB -0.419 29.292 29.700 0.018 0.000 0.741 781 E HN 0.529 nan 8.360 nan 0.000 0.458 782 A N 1.478 124.301 122.820 0.004 0.000 1.840 782 A HA 0.001 4.303 4.320 -0.030 0.000 0.214 782 A C 2.455 180.019 177.584 -0.033 0.000 1.198 782 A CA 2.031 54.084 52.037 0.027 0.000 0.608 782 A CB -0.771 18.256 19.000 0.046 0.000 0.839 782 A HN 0.267 nan 8.150 nan 0.000 0.443 783 A N -0.362 122.452 122.820 -0.009 0.000 1.908 783 A HA -0.220 4.082 4.320 -0.030 0.000 0.218 783 A C 2.025 179.635 177.584 0.042 0.000 1.181 783 A CA 2.002 54.047 52.037 0.012 0.000 0.627 783 A CB -0.591 18.422 19.000 0.023 0.000 0.818 783 A HN 0.681 nan 8.150 nan 0.000 0.445 784 E N 0.049 120.248 120.200 -0.002 0.000 2.150 784 E HA -0.113 4.219 4.350 -0.030 0.000 0.193 784 E C 1.035 177.663 176.600 0.047 0.000 0.985 784 E CA 1.057 57.457 56.400 0.000 0.000 0.814 784 E CB -0.185 29.480 29.700 -0.058 0.000 0.752 784 E HN 0.760 nan 8.360 nan 0.000 0.466 785 N N 0.779 119.411 118.700 -0.115 0.000 2.322 785 N HA -0.011 4.711 4.740 -0.030 0.000 0.216 785 N C -0.223 174.862 175.510 -0.708 0.000 1.144 785 N CA -0.116 52.740 53.050 -0.323 0.000 0.830 785 N CB 0.249 38.513 38.487 -0.371 0.000 1.034 785 N HN 0.096 nan 8.380 nan 0.000 0.484 786 N N 1.592 119.943 118.700 -0.582 0.000 2.725 786 N HA -0.195 4.527 4.740 -0.030 0.000 0.249 786 N C -1.265 174.000 175.510 -0.410 0.000 1.103 786 N CA 0.714 53.321 53.050 -0.738 0.000 0.707 786 N CB -1.464 36.304 38.487 -1.198 0.000 1.043 786 N HN 0.412 nan 8.380 nan 0.000 0.553 787 H N 0.535 119.517 119.070 -0.147 0.000 2.652 787 H HA 0.145 4.684 4.556 -0.029 0.000 0.233 787 H C 1.488 176.760 175.328 -0.095 0.000 1.762 787 H CA -0.519 55.462 56.048 -0.111 0.000 1.285 787 H CB 0.118 29.822 29.762 -0.097 0.000 1.668 787 H HN 0.179 nan 8.280 nan 0.000 0.550 788 L N 1.486 122.706 121.223 -0.005 0.000 2.051 788 L HA -0.207 4.116 4.340 -0.030 0.000 0.214 788 L C 2.024 178.839 176.870 -0.092 0.000 1.076 788 L CA 1.856 56.658 54.840 -0.064 0.000 0.758 788 L CB -0.155 41.867 42.059 -0.062 0.000 0.890 788 L HN 0.289 nan 8.230 nan 0.000 0.433 789 E N -0.503 119.671 120.200 -0.043 0.000 2.106 789 E HA -0.089 4.243 4.350 -0.030 0.000 0.192 789 E C 2.154 178.748 176.600 -0.009 0.000 0.984 789 E CA 1.389 57.762 56.400 -0.046 0.000 0.806 789 E CB -0.347 29.332 29.700 -0.035 0.000 0.750 789 E HN 0.603 nan 8.360 nan 0.000 0.458 790 A N -0.252 122.578 122.820 0.017 0.000 1.929 790 A HA -0.079 4.223 4.320 -0.030 0.000 0.216 790 A C 2.452 180.076 177.584 0.067 0.000 1.176 790 A CA 1.196 53.272 52.037 0.064 0.000 0.628 790 A CB -0.613 18.416 19.000 0.048 0.000 0.816 790 A HN 0.162 nan 8.150 nan 0.000 0.444 791 V N 0.275 120.193 119.914 0.007 0.000 2.332 791 V HA -0.312 3.790 4.120 -0.030 0.000 0.248 791 V C 2.510 178.547 176.094 -0.094 0.000 1.055 791 V CA 2.494 64.777 62.300 -0.029 0.000 1.038 791 V CB -0.609 31.183 31.823 -0.053 0.000 0.651 791 V HN 0.553 nan 8.190 nan 0.000 0.450 792 K N -1.361 118.911 120.400 -0.214 0.000 2.057 792 K HA -0.191 4.112 4.320 -0.030 0.000 0.206 792 K C 2.166 178.720 176.600 -0.077 0.000 1.050 792 K CA 1.840 57.945 56.287 -0.303 0.000 0.935 792 K CB -0.333 31.941 32.500 -0.376 0.000 0.715 792 K HN 0.584 nan 8.250 nan 0.000 0.439 793 Y N 1.824 122.074 120.300 -0.083 0.000 2.089 793 Y HA -0.228 4.304 4.550 -0.030 0.000 0.282 793 Y C 1.782 177.682 175.900 0.000 0.000 1.139 793 Y CA 1.480 59.561 58.100 -0.031 0.000 1.123 793 Y CB -0.382 38.065 38.460 -0.021 0.000 0.980 793 Y HN -0.085 nan 8.280 nan 0.000 0.493 794 L N -0.091 121.093 121.223 -0.064 0.000 2.013 794 L HA -0.286 4.036 4.340 -0.030 0.000 0.212 794 L C 2.530 179.306 176.870 -0.155 0.000 1.073 794 L CA 1.748 56.511 54.840 -0.127 0.000 0.753 794 L CB -0.706 41.367 42.059 0.023 0.000 0.890 794 L HN 0.330 nan 8.230 nan 0.000 0.432 795 I N 0.331 120.859 120.570 -0.069 0.000 2.252 795 I HA -0.285 3.867 4.170 -0.030 0.000 0.245 795 I C 3.133 179.220 176.117 -0.051 0.000 1.102 795 I CA 1.639 62.933 61.300 -0.011 0.000 1.385 795 I CB -0.616 37.457 38.000 0.122 0.000 1.064 795 I HN 0.250 nan 8.210 nan 0.000 0.414 796 K N 0.996 121.342 120.400 -0.091 0.000 2.283 796 K HA 0.090 4.392 4.320 -0.030 0.000 0.202 796 K C 1.882 178.369 176.600 -0.189 0.000 1.048 796 K CA 1.331 57.558 56.287 -0.099 0.000 0.948 796 K CB -0.936 31.513 32.500 -0.085 0.000 0.742 796 K HN 0.496 nan 8.250 nan 0.000 0.458 797 A N -0.592 122.024 122.820 -0.341 0.000 2.302 797 A HA 0.487 4.790 4.320 -0.030 0.000 0.219 797 A C 1.814 179.301 177.584 -0.160 0.000 1.243 797 A CA 0.892 52.730 52.037 -0.332 0.000 0.856 797 A CB -0.735 17.893 19.000 -0.620 0.000 0.893 797 A HN 1.523 nan 8.150 nan 0.000 0.491 798 G N -1.819 106.915 108.800 -0.109 0.000 2.157 798 G HA2 0.090 4.032 3.960 -0.030 0.000 0.248 798 G HA3 0.090 4.032 3.960 -0.030 0.000 0.248 798 G C 0.476 175.349 174.900 -0.045 0.000 0.979 798 G CA 0.180 45.244 45.100 -0.059 0.000 0.650 798 G HN 1.620 nan 8.290 nan 0.000 0.529 799 A N 0.096 122.884 122.820 -0.053 0.000 2.498 799 A HA 0.580 4.883 4.320 -0.030 0.000 0.239 799 A C 0.894 178.468 177.584 -0.016 0.000 1.068 799 A CA 0.181 52.199 52.037 -0.032 0.000 0.766 799 A CB 0.243 19.224 19.000 -0.032 0.000 1.003 799 A HN 0.965 nan 8.150 nan 0.000 0.497 800 L N 2.976 124.192 121.223 -0.011 0.000 2.410 800 L HA 0.092 4.414 4.340 -0.030 0.000 0.273 800 L C 1.061 177.931 176.870 -0.000 0.000 1.152 800 L CA -0.412 54.425 54.840 -0.005 0.000 0.855 800 L CB 0.906 42.962 42.059 -0.004 0.000 1.129 800 L HN 0.614 nan 8.230 nan 0.000 0.463 801 V N 1.184 121.102 119.914 0.006 0.000 2.825 801 V HA -0.082 4.020 4.120 -0.030 0.000 0.246 801 V C 1.377 177.480 176.094 0.015 0.000 1.068 801 V CA 1.216 63.525 62.300 0.015 0.000 1.088 801 V CB -0.235 31.601 31.823 0.021 0.000 0.733 801 V HN 0.969 nan 8.190 nan 0.000 0.468 802 D N -0.190 120.216 120.400 0.011 0.000 2.368 802 D HA 0.073 4.695 4.640 -0.030 0.000 0.218 802 D C -1.768 174.533 176.300 0.001 0.000 1.112 802 D CA -0.943 53.064 54.000 0.012 0.000 0.834 802 D CB -0.828 39.982 40.800 0.017 0.000 0.953 802 D HN 0.341 nan 8.370 nan 0.000 0.505 803 P HA 0.116 nan 4.420 nan 0.000 0.269 803 P C -0.100 177.186 177.300 -0.024 0.000 1.215 803 P CA -0.061 63.033 63.100 -0.010 0.000 0.780 803 P CB 1.343 33.040 31.700 -0.006 0.000 0.898 804 K N 1.132 121.513 120.400 -0.032 0.000 2.098 804 K HA 0.220 4.522 4.320 -0.030 0.000 0.258 804 K C 0.442 177.009 176.600 -0.054 0.000 0.973 804 K CA -0.670 55.582 56.287 -0.058 0.000 0.898 804 K CB 0.779 33.243 32.500 -0.060 0.000 1.057 804 K HN 0.440 nan 8.250 nan 0.000 0.447 805 D N 0.599 120.950 120.400 -0.081 0.000 2.169 805 D HA -0.019 4.603 4.640 -0.030 0.000 0.253 805 D C 0.501 176.772 176.300 -0.049 0.000 1.257 805 D CA 0.406 54.364 54.000 -0.070 0.000 0.976 805 D CB 0.436 41.173 40.800 -0.106 0.000 1.195 805 D HN 0.536 nan 8.370 nan 0.000 0.534 806 A N -0.716 122.078 122.820 -0.044 0.000 2.348 806 A HA 0.145 4.447 4.320 -0.030 0.000 0.224 806 A C 0.606 178.171 177.584 -0.033 0.000 1.227 806 A CA 0.105 52.123 52.037 -0.031 0.000 0.885 806 A CB -0.001 18.983 19.000 -0.026 0.000 0.933 806 A HN 0.502 nan 8.150 nan 0.000 0.506 807 E N -1.211 118.963 120.200 -0.043 0.000 2.921 807 E HA 0.304 4.636 4.350 -0.030 0.000 0.203 807 E C 0.720 177.297 176.600 -0.040 0.000 0.975 807 E CA 0.112 56.492 56.400 -0.034 0.000 1.225 807 E CB 0.422 30.107 29.700 -0.026 0.000 1.048 807 E HN 0.605 nan 8.360 nan 0.000 0.477 808 G N 1.632 110.395 108.800 -0.062 0.000 2.162 808 G HA2 -0.291 3.651 3.960 -0.030 0.000 0.260 808 G HA3 -0.291 3.651 3.960 -0.030 0.000 0.260 808 G C 0.354 175.125 174.900 -0.215 0.000 0.976 808 G CA 0.531 45.579 45.100 -0.087 0.000 0.655 808 G HN 0.255 nan 8.290 nan 0.000 0.533 809 S N 1.095 116.650 115.700 -0.242 0.000 2.523 809 S HA 0.610 5.062 4.470 -0.030 0.000 0.275 809 S C 0.868 175.261 174.600 -0.344 0.000 1.281 809 S CA 0.377 58.313 58.200 -0.441 0.000 1.050 809 S CB 1.034 64.069 63.200 -0.275 0.000 0.937 809 S HN 1.015 nan 8.310 nan 0.000 0.492 810 T N -0.365 113.944 114.554 -0.409 0.000 2.862 810 T HA 0.200 4.532 4.350 -0.030 0.000 0.276 810 T C 1.893 176.586 174.700 -0.011 0.000 0.974 810 T CA -0.451 61.590 62.100 -0.097 0.000 0.966 810 T CB 0.330 69.219 68.868 0.034 0.000 1.072 810 T HN 0.772 nan 8.240 nan 0.000 0.538 811 C N 0.727 120.032 119.300 0.010 0.000 2.422 811 C HA -0.007 4.435 4.460 -0.030 0.000 0.279 811 C C 2.511 177.526 174.990 0.041 0.000 1.305 811 C CA 0.496 59.520 59.018 0.010 0.000 1.757 811 C CB -2.121 25.628 27.740 0.015 0.000 1.962 811 C HN 0.830 nan 8.230 nan 0.000 0.499 812 L N 1.147 122.425 121.223 0.091 0.000 2.079 812 L HA -0.143 4.179 4.340 -0.030 0.000 0.210 812 L C 2.809 179.734 176.870 0.091 0.000 1.081 812 L CA 1.988 56.882 54.840 0.091 0.000 0.752 812 L CB -1.157 40.967 42.059 0.108 0.000 0.896 812 L HN 0.474 nan 8.230 nan 0.000 0.433 813 H N -1.127 117.918 119.070 -0.043 0.000 2.363 813 H HA -0.073 4.465 4.556 -0.030 0.000 0.301 813 H C 2.210 177.382 175.328 -0.260 0.000 1.074 813 H CA 1.599 57.589 56.048 -0.098 0.000 1.354 813 H CB 0.030 29.717 29.762 -0.125 0.000 1.397 813 H HN 0.338 nan 8.280 nan 0.000 0.516 814 L N 0.576 121.734 121.223 -0.109 0.000 2.083 814 L HA -0.146 4.176 4.340 -0.030 0.000 0.209 814 L C 2.898 179.652 176.870 -0.194 0.000 1.083 814 L CA 1.020 55.733 54.840 -0.213 0.000 0.752 814 L CB -0.378 41.589 42.059 -0.152 0.000 0.899 814 L HN 0.234 nan 8.230 nan 0.000 0.433 815 A N 0.022 122.776 122.820 -0.109 0.000 1.855 815 A HA -0.120 4.182 4.320 -0.030 0.000 0.215 815 A C 2.554 180.026 177.584 -0.186 0.000 1.191 815 A CA 1.619 53.587 52.037 -0.115 0.000 0.613 815 A CB -0.976 18.020 19.000 -0.008 0.000 0.829 815 A HN 0.348 nan 8.150 nan 0.000 0.442 816 A N -0.067 122.702 122.820 -0.086 0.000 1.978 816 A HA -0.207 4.095 4.320 -0.030 0.000 0.220 816 A C 2.135 179.750 177.584 0.051 0.000 1.170 816 A CA 2.130 54.159 52.037 -0.014 0.000 0.636 816 A CB -0.473 18.556 19.000 0.048 0.000 0.810 816 A HN 0.620 nan 8.150 nan 0.000 0.448 817 K N -0.755 119.630 120.400 -0.025 0.000 2.103 817 K HA -0.109 4.193 4.320 -0.030 0.000 0.204 817 K C 1.311 177.797 176.600 -0.190 0.000 1.052 817 K CA 1.239 57.535 56.287 0.015 0.000 0.945 817 K CB -0.049 32.282 32.500 -0.283 0.000 0.722 817 K HN 0.167 nan 8.250 nan 0.000 0.443 818 K N -0.392 119.772 120.400 -0.393 0.000 2.400 818 K HA 0.059 4.362 4.320 -0.030 0.000 0.194 818 K C 0.905 177.021 176.600 -0.806 0.000 1.033 818 K CA 0.888 56.831 56.287 -0.574 0.000 1.021 818 K CB 0.632 32.653 32.500 -0.799 0.000 0.808 818 K HN 0.510 nan 8.250 nan 0.000 0.505 819 G N 2.197 110.525 108.800 -0.788 0.000 2.132 819 G HA2 -0.197 3.745 3.960 -0.030 0.000 0.234 819 G HA3 -0.197 3.745 3.960 -0.030 0.000 0.234 819 G C -0.397 174.314 174.900 -0.315 0.000 0.989 819 G CA -0.172 44.392 45.100 -0.894 0.000 0.676 819 G HN 0.355 nan 8.290 nan 0.000 0.522 820 H N -0.090 118.887 119.070 -0.155 0.000 3.224 820 H HA 0.263 4.801 4.556 -0.029 0.000 0.265 820 H C 1.202 176.544 175.328 0.022 0.000 1.461 820 H CA -0.382 55.631 56.048 -0.058 0.000 1.509 820 H CB -0.455 29.264 29.762 -0.072 0.000 1.686 820 H HN 0.464 nan 8.280 nan 0.000 0.514 821 Y N 3.102 123.435 120.300 0.055 0.000 2.069 821 Y HA -0.378 4.154 4.550 -0.030 0.000 0.278 821 Y C 2.319 178.252 175.900 0.056 0.000 1.175 821 Y CA 2.477 60.602 58.100 0.043 0.000 1.134 821 Y CB 0.318 38.798 38.460 0.034 0.000 0.965 821 Y HN 0.413 nan 8.280 nan 0.000 0.498 822 E N -1.090 119.281 120.200 0.286 0.000 2.051 822 E HA -0.200 4.132 4.350 -0.030 0.000 0.192 822 E C 2.316 178.987 176.600 0.119 0.000 0.991 822 E CA 1.252 57.764 56.400 0.188 0.000 0.799 822 E CB -1.123 28.657 29.700 0.134 0.000 0.748 822 E HN 0.472 nan 8.360 nan 0.000 0.449 823 V N 0.803 120.779 119.914 0.102 0.000 2.255 823 V HA -0.261 3.841 4.120 -0.030 0.000 0.247 823 V C 2.502 178.654 176.094 0.096 0.000 1.051 823 V CA 1.979 64.338 62.300 0.097 0.000 1.018 823 V CB -0.693 31.186 31.823 0.093 0.000 0.641 823 V HN 0.304 nan 8.190 nan 0.000 0.445 824 V N -0.393 119.544 119.914 0.038 0.000 2.332 824 V HA -0.375 3.727 4.120 -0.030 0.000 0.248 824 V C 2.415 178.477 176.094 -0.052 0.000 1.055 824 V CA 2.478 64.765 62.300 -0.021 0.000 1.038 824 V CB -0.713 31.060 31.823 -0.083 0.000 0.651 824 V HN 0.639 nan 8.190 nan 0.000 0.450 825 Q N -0.898 118.848 119.800 -0.090 0.000 2.050 825 Q HA -0.278 4.045 4.340 -0.030 0.000 0.202 825 Q C 2.246 178.251 176.000 0.010 0.000 0.980 825 Q CA 2.365 58.117 55.803 -0.086 0.000 0.840 825 Q CB -0.329 28.360 28.738 -0.082 0.000 0.898 825 Q HN 0.761 nan 8.270 nan 0.000 0.424 826 Y N 0.490 120.774 120.300 -0.026 0.000 2.274 826 Y HA -0.157 4.375 4.550 -0.030 0.000 0.290 826 Y C 1.594 177.487 175.900 -0.012 0.000 1.145 826 Y CA 1.362 59.457 58.100 -0.008 0.000 1.203 826 Y CB 0.067 38.530 38.460 0.005 0.000 0.984 826 Y HN 0.124 nan 8.280 nan 0.000 0.533 827 L N -0.369 120.890 121.223 0.059 0.000 2.376 827 L HA -0.104 4.218 4.340 -0.030 0.000 0.219 827 L C 1.229 178.048 176.870 -0.085 0.000 1.133 827 L CA 0.673 55.508 54.840 -0.009 0.000 0.816 827 L CB -0.163 41.930 42.059 0.057 0.000 0.933 827 L HN 0.251 nan 8.230 nan 0.000 0.449 828 L N -1.081 120.087 121.223 -0.092 0.000 2.910 828 L HA 0.109 4.431 4.340 -0.030 0.000 0.252 828 L C 1.891 178.698 176.870 -0.105 0.000 1.195 828 L CA -0.003 54.785 54.840 -0.087 0.000 1.003 828 L CB 0.274 42.292 42.059 -0.068 0.000 1.328 828 L HN 0.153 nan 8.230 nan 0.000 0.540 829 S N -2.236 113.366 115.700 -0.163 0.000 2.528 829 S HA 0.012 4.464 4.470 -0.030 0.000 0.219 829 S C 1.498 176.010 174.600 -0.147 0.000 0.985 829 S CA 0.105 58.213 58.200 -0.153 0.000 0.914 829 S CB -0.005 63.068 63.200 -0.211 0.000 0.776 829 S HN 0.384 nan 8.310 nan 0.000 0.526 830 N N 1.473 120.077 118.700 -0.161 0.000 2.336 830 N HA 0.117 4.839 4.740 -0.030 0.000 0.177 830 N C 1.501 176.966 175.510 -0.075 0.000 1.018 830 N CA 1.290 54.266 53.050 -0.123 0.000 0.878 830 N CB 0.129 38.536 38.487 -0.133 0.000 0.997 830 N HN 0.644 nan 8.380 nan 0.000 0.433 831 G N 0.718 109.479 108.800 -0.065 0.000 2.195 831 G HA2 -0.282 3.661 3.960 -0.030 0.000 0.246 831 G HA3 -0.282 3.661 3.960 -0.030 0.000 0.246 831 G C 0.936 175.817 174.900 -0.032 0.000 0.984 831 G CA 0.582 45.657 45.100 -0.041 0.000 0.633 831 G HN 0.416 nan 8.290 nan 0.000 0.525 832 Q N -0.684 119.093 119.800 -0.038 0.000 2.123 832 Q HA 0.281 4.604 4.340 -0.030 0.000 0.196 832 Q C 1.679 177.670 176.000 -0.015 0.000 0.958 832 Q CA 0.518 56.305 55.803 -0.025 0.000 0.841 832 Q CB 0.055 28.775 28.738 -0.030 0.000 0.915 832 Q HN 0.482 nan 8.270 nan 0.000 0.455 833 M N 1.264 120.852 119.600 -0.019 0.000 2.232 833 M HA 0.046 4.508 4.480 -0.030 0.000 0.321 833 M C -0.295 176.008 176.300 0.006 0.000 1.101 833 M CA 0.210 55.510 55.300 -0.000 0.000 1.181 833 M CB 0.189 32.788 32.600 -0.003 0.000 1.432 833 M HN -0.065 nan 8.290 nan 0.000 0.457 834 D N 0.886 121.301 120.400 0.026 0.000 2.453 834 D HA 0.337 4.959 4.640 -0.030 0.000 0.238 834 D C 0.903 177.223 176.300 0.032 0.000 1.088 834 D CA -0.529 53.488 54.000 0.028 0.000 0.854 834 D CB 0.884 41.708 40.800 0.040 0.000 1.076 834 D HN 0.330 nan 8.370 nan 0.000 0.533 835 V N 2.356 122.277 119.914 0.011 0.000 2.568 835 V HA -0.137 3.965 4.120 -0.030 0.000 0.253 835 V C 1.215 177.310 176.094 0.001 0.000 1.072 835 V CA 1.191 63.489 62.300 -0.003 0.000 1.084 835 V CB -0.593 31.223 31.823 -0.012 0.000 0.676 835 V HN 0.496 nan 8.190 nan 0.000 0.469 836 N N -0.420 118.293 118.700 0.022 0.000 2.268 836 N HA 0.122 4.844 4.740 -0.030 0.000 0.204 836 N C 0.466 176.021 175.510 0.074 0.000 1.124 836 N CA 0.282 53.353 53.050 0.035 0.000 0.838 836 N CB 0.142 38.648 38.487 0.031 0.000 0.994 836 N HN 0.566 nan 8.380 nan 0.000 0.489 837 C N 2.329 121.693 119.300 0.107 0.000 2.592 837 C HA 0.042 4.484 4.460 -0.030 0.000 0.408 837 C C 0.595 175.764 174.990 0.298 0.000 1.436 837 C CA -0.178 58.956 59.018 0.194 0.000 1.595 837 C CB -1.079 26.814 27.740 0.256 0.000 2.487 837 C HN 0.366 nan 8.230 nan 0.000 0.610 838 Q N 3.962 123.912 119.800 0.250 0.000 2.222 838 Q HA 0.375 4.697 4.340 -0.030 0.000 0.252 838 Q C -0.101 176.075 176.000 0.294 0.000 0.926 838 Q CA -0.473 55.511 55.803 0.301 0.000 0.899 838 Q CB 1.582 30.435 28.738 0.192 0.000 1.250 838 Q HN 0.843 nan 8.270 nan 0.000 0.441 839 D N 0.290 120.905 120.400 0.357 0.000 2.506 839 D HA 0.033 4.655 4.640 -0.030 0.000 0.272 839 D C 0.033 176.396 176.300 0.104 0.000 1.214 839 D CA -0.456 53.644 54.000 0.165 0.000 1.067 839 D CB 0.490 41.419 40.800 0.215 0.000 1.117 839 D HN 0.281 nan 8.370 nan 0.000 0.578 840 D N -0.561 119.864 120.400 0.041 0.000 2.221 840 D HA -0.037 4.585 4.640 -0.030 0.000 0.204 840 D C 1.854 178.153 176.300 -0.001 0.000 0.982 840 D CA 1.576 55.585 54.000 0.015 0.000 0.857 840 D CB -0.448 40.348 40.800 -0.007 0.000 0.934 840 D HN 0.666 nan 8.370 nan 0.000 0.475 841 G N -1.093 107.682 108.800 -0.042 0.000 2.985 841 G HA2 0.286 4.228 3.960 -0.030 0.000 0.209 841 G HA3 0.286 4.228 3.960 -0.030 0.000 0.209 841 G C 1.199 176.110 174.900 0.019 0.000 1.165 841 G CA 0.398 45.424 45.100 -0.123 0.000 0.776 841 G HN 0.436 nan 8.290 nan 0.000 0.541 842 G N -1.732 107.142 108.800 0.123 0.000 2.141 842 G HA2 -0.236 3.706 3.960 -0.030 0.000 0.242 842 G HA3 -0.236 3.706 3.960 -0.030 0.000 0.242 842 G C 0.032 175.155 174.900 0.372 0.000 0.982 842 G CA -0.151 45.082 45.100 0.222 0.000 0.662 842 G HN 0.209 nan 8.290 nan 0.000 0.527 843 W N 1.842 123.136 121.300 -0.009 0.000 2.316 843 W HA 0.642 5.285 4.660 -0.028 0.000 0.321 843 W C 1.156 177.700 176.519 0.042 0.000 1.203 843 W CA -0.111 57.159 57.345 -0.125 0.000 1.214 843 W CB 0.779 29.926 29.460 -0.520 0.000 1.169 843 W HN 0.395 nan 8.180 nan 0.000 0.561 844 T N 0.173 114.793 114.554 0.110 0.000 2.912 844 T HA 0.333 4.665 4.350 -0.030 0.000 0.280 844 T C -1.944 172.751 174.700 -0.008 0.000 0.989 844 T CA -1.858 60.263 62.100 0.034 0.000 0.995 844 T CB 1.820 70.683 68.868 -0.008 0.000 1.077 844 T HN 0.023 nan 8.240 nan 0.000 0.531 845 P HA -0.088 nan 4.420 nan 0.000 0.216 845 P C 1.816 179.154 177.300 0.064 0.000 1.150 845 P CA 0.993 64.053 63.100 -0.067 0.000 0.837 845 P CB -0.051 31.558 31.700 -0.151 0.000 0.786 846 M N -1.129 118.471 119.600 -0.001 0.000 2.080 846 M HA -0.174 4.288 4.480 -0.030 0.000 0.260 846 M C 1.836 178.110 176.300 -0.044 0.000 1.068 846 M CA 1.978 57.279 55.300 0.001 0.000 1.109 846 M CB -0.635 31.956 32.600 -0.016 0.000 1.342 846 M HN -0.180 nan 8.290 nan 0.000 0.405 847 I N -1.156 119.305 120.570 -0.181 0.000 2.361 847 I HA -0.305 3.847 4.170 -0.030 0.000 0.251 847 I C 1.777 177.601 176.117 -0.488 0.000 1.133 847 I CA 1.487 62.485 61.300 -0.503 0.000 1.413 847 I CB -0.456 36.923 38.000 -1.035 0.000 1.073 847 I HN 0.503 nan 8.210 nan 0.000 0.424 848 W N 0.595 121.840 121.300 -0.091 0.000 2.381 848 W HA -0.118 4.526 4.660 -0.026 0.000 0.301 848 W C 2.774 179.412 176.519 0.199 0.000 1.205 848 W CA 1.107 58.542 57.345 0.149 0.000 1.285 848 W CB -0.298 29.297 29.460 0.224 0.000 1.133 848 W HN 0.030 nan 8.180 nan 0.000 0.521 849 A N -0.460 122.575 122.820 0.359 0.000 1.972 849 A HA -0.181 4.121 4.320 -0.030 0.000 0.219 849 A C 1.802 179.512 177.584 0.210 0.000 1.169 849 A CA 2.232 54.465 52.037 0.326 0.000 0.635 849 A CB -1.123 18.007 19.000 0.217 0.000 0.810 849 A HN 0.237 nan 8.150 nan 0.000 0.446 850 T N -0.702 113.901 114.554 0.082 0.000 2.985 850 T HA -0.044 4.288 4.350 -0.030 0.000 0.266 850 T C 1.765 176.457 174.700 -0.013 0.000 1.076 850 T CA 0.995 63.110 62.100 0.025 0.000 1.135 850 T CB -0.084 68.783 68.868 -0.002 0.000 0.890 850 T HN 0.466 nan 8.240 nan 0.000 0.480 851 E N 0.474 120.626 120.200 -0.080 0.000 2.204 851 E HA -0.060 4.272 4.350 -0.030 0.000 0.194 851 E C 0.489 176.851 176.600 -0.397 0.000 0.989 851 E CA 0.937 57.208 56.400 -0.215 0.000 0.824 851 E CB 0.038 29.545 29.700 -0.323 0.000 0.756 851 E HN 0.648 nan 8.360 nan 0.000 0.477 852 Y N -0.069 120.218 120.300 -0.022 0.000 2.555 852 Y HA 0.208 4.740 4.550 -0.029 0.000 0.259 852 Y C 0.511 176.142 175.900 -0.448 0.000 1.179 852 Y CA -0.123 57.841 58.100 -0.226 0.000 1.230 852 Y CB 0.505 38.797 38.460 -0.279 0.000 1.146 852 Y HN -0.113 nan 8.280 nan 0.000 0.526 853 K N -0.910 119.407 120.400 -0.138 0.000 3.274 853 K HA -0.216 4.086 4.320 -0.030 0.000 0.300 853 K C -0.842 175.739 176.600 -0.033 0.000 1.230 853 K CA 0.617 56.858 56.287 -0.076 0.000 0.884 853 K CB -1.760 30.706 32.500 -0.057 0.000 1.242 853 K HN 0.439 nan 8.250 nan 0.000 0.467 854 H N 0.985 120.143 119.070 0.147 0.000 3.356 854 H HA 0.046 4.584 4.556 -0.030 0.000 0.260 854 H C 1.724 177.120 175.328 0.114 0.000 1.570 854 H CA 0.223 56.348 56.048 0.129 0.000 1.547 854 H CB -0.071 29.773 29.762 0.135 0.000 1.774 854 H HN -0.036 nan 8.280 nan 0.000 0.542 855 V N 2.075 122.098 119.914 0.182 0.000 2.252 855 V HA -0.290 3.812 4.120 -0.030 0.000 0.249 855 V C 1.879 178.065 176.094 0.154 0.000 1.056 855 V CA 1.942 64.322 62.300 0.133 0.000 1.022 855 V CB -0.024 31.854 31.823 0.092 0.000 0.641 855 V HN 0.627 nan 8.190 nan 0.000 0.445 856 D N -0.250 120.255 120.400 0.175 0.000 2.178 856 D HA -0.133 4.489 4.640 -0.030 0.000 0.201 856 D C 2.118 178.628 176.300 0.350 0.000 0.980 856 D CA 0.895 55.031 54.000 0.228 0.000 0.842 856 D CB -0.116 40.767 40.800 0.139 0.000 0.948 856 D HN 0.246 nan 8.370 nan 0.000 0.472 857 L N 1.243 122.643 121.223 0.294 0.000 2.017 857 L HA -0.126 4.197 4.340 -0.030 0.000 0.208 857 L C 2.425 179.363 176.870 0.112 0.000 1.073 857 L CA 1.211 56.164 54.840 0.188 0.000 0.745 857 L CB -0.886 41.278 42.059 0.175 0.000 0.894 857 L HN -0.104 nan 8.230 nan 0.000 0.432 858 V N 0.122 120.113 119.914 0.130 0.000 2.407 858 V HA -0.270 3.832 4.120 -0.030 0.000 0.248 858 V C 2.696 178.833 176.094 0.072 0.000 1.055 858 V CA 1.407 63.758 62.300 0.086 0.000 1.049 858 V CB -0.611 31.262 31.823 0.083 0.000 0.662 858 V HN 0.408 nan 8.190 nan 0.000 0.455 859 K N -0.298 120.162 120.400 0.101 0.000 2.002 859 K HA -0.182 4.121 4.320 -0.030 0.000 0.209 859 K C 2.173 178.820 176.600 0.079 0.000 1.048 859 K CA 1.519 57.863 56.287 0.095 0.000 0.930 859 K CB -0.679 31.896 32.500 0.126 0.000 0.714 859 K HN 0.338 nan 8.250 nan 0.000 0.438 860 L N 1.856 123.132 121.223 0.089 0.000 1.989 860 L HA -0.164 4.159 4.340 -0.030 0.000 0.211 860 L C 2.176 179.019 176.870 -0.046 0.000 1.071 860 L CA 1.518 56.346 54.840 -0.021 0.000 0.749 860 L CB -0.739 41.145 42.059 -0.293 0.000 0.890 860 L HN 0.120 nan 8.230 nan 0.000 0.431 861 L N -1.226 119.974 121.223 -0.039 0.000 2.081 861 L HA -0.280 4.042 4.340 -0.030 0.000 0.212 861 L C 2.618 179.482 176.870 -0.011 0.000 1.080 861 L CA 1.374 56.196 54.840 -0.030 0.000 0.754 861 L CB -0.557 41.494 42.059 -0.013 0.000 0.893 861 L HN 0.367 nan 8.230 nan 0.000 0.433 862 L N -0.484 120.742 121.223 0.006 0.000 1.989 862 L HA -0.237 4.085 4.340 -0.030 0.000 0.211 862 L C 2.860 179.734 176.870 0.006 0.000 1.071 862 L CA 1.871 56.717 54.840 0.010 0.000 0.749 862 L CB -0.535 41.536 42.059 0.020 0.000 0.890 862 L HN 0.426 nan 8.230 nan 0.000 0.431 863 S N -1.114 114.592 115.700 0.009 0.000 2.442 863 S HA -0.138 4.314 4.470 -0.030 0.000 0.236 863 S C 1.528 176.126 174.600 -0.004 0.000 1.007 863 S CA 0.784 58.988 58.200 0.008 0.000 0.965 863 S CB -0.250 62.960 63.200 0.017 0.000 0.773 863 S HN 0.272 nan 8.310 nan 0.000 0.504 864 K N 1.260 121.651 120.400 -0.015 0.000 2.627 864 K HA 0.261 4.563 4.320 -0.030 0.000 0.212 864 K C 1.129 177.721 176.600 -0.015 0.000 1.041 864 K CA 0.489 56.764 56.287 -0.021 0.000 1.205 864 K CB -0.315 32.162 32.500 -0.038 0.000 0.936 864 K HN 0.601 nan 8.250 nan 0.000 0.489 865 G N 1.205 110.000 108.800 -0.008 0.000 2.143 865 G HA2 -0.267 3.675 3.960 -0.030 0.000 0.249 865 G HA3 -0.267 3.675 3.960 -0.030 0.000 0.249 865 G C 0.195 175.093 174.900 -0.002 0.000 0.981 865 G CA 0.466 45.564 45.100 -0.004 0.000 0.665 865 G HN 0.330 nan 8.290 nan 0.000 0.528 866 S N 0.358 116.056 115.700 -0.004 0.000 2.544 866 S HA 0.325 4.777 4.470 -0.030 0.000 0.290 866 S C 0.291 174.892 174.600 0.001 0.000 1.276 866 S CA 0.266 58.465 58.200 -0.003 0.000 1.075 866 S CB 0.617 63.814 63.200 -0.005 0.000 0.849 866 S HN 0.405 nan 8.310 nan 0.000 0.494 867 D N 3.739 124.142 120.400 0.004 0.000 2.295 867 D HA 0.125 4.748 4.640 -0.030 0.000 0.248 867 D C 1.433 177.736 176.300 0.004 0.000 1.154 867 D CA -0.557 53.447 54.000 0.006 0.000 0.857 867 D CB 0.549 41.355 40.800 0.010 0.000 1.117 867 D HN 0.639 nan 8.370 nan 0.000 0.468 868 I N 0.920 121.491 120.570 0.002 0.000 3.291 868 I HA 0.013 4.165 4.170 -0.030 0.000 0.279 868 I C 0.644 176.761 176.117 -0.000 0.000 1.294 868 I CA 0.150 61.450 61.300 -0.001 0.000 1.428 868 I CB -0.077 37.920 38.000 -0.006 0.000 1.070 868 I HN 0.088 nan 8.210 nan 0.000 0.478 869 N N 1.474 120.177 118.700 0.005 0.000 2.299 869 N HA 0.195 4.918 4.740 -0.030 0.000 0.187 869 N C 0.688 176.210 175.510 0.020 0.000 1.099 869 N CA 0.067 53.123 53.050 0.009 0.000 0.867 869 N CB 0.541 39.033 38.487 0.007 0.000 0.974 869 N HN 0.250 nan 8.380 nan 0.000 0.477 870 I N 2.625 123.208 120.570 0.023 0.000 2.826 870 I HA -0.095 4.057 4.170 -0.030 0.000 0.295 870 I C 0.887 177.031 176.117 0.046 0.000 1.213 870 I CA 0.549 61.869 61.300 0.034 0.000 1.436 870 I CB 0.053 38.074 38.000 0.036 0.000 1.348 870 I HN -0.151 nan 8.210 nan 0.000 0.570 871 R N 5.073 125.604 120.500 0.052 0.000 2.474 871 R HA 0.251 4.573 4.340 -0.030 0.000 0.295 871 R C -0.009 176.347 176.300 0.094 0.000 0.980 871 R CA -0.726 55.411 56.100 0.063 0.000 0.934 871 R CB 1.466 31.790 30.300 0.040 0.000 1.101 871 R HN 0.600 nan 8.270 nan 0.000 0.469 872 D N 0.926 121.409 120.400 0.140 0.000 2.425 872 D HA -0.010 4.612 4.640 -0.030 0.000 0.274 872 D C 0.510 176.907 176.300 0.161 0.000 1.242 872 D CA -0.399 53.735 54.000 0.224 0.000 1.060 872 D CB 0.308 41.363 40.800 0.424 0.000 1.112 872 D HN 0.160 nan 8.370 nan 0.000 0.561 873 N N -0.664 118.140 118.700 0.173 0.000 2.453 873 N HA -0.085 4.637 4.740 -0.030 0.000 0.183 873 N C 0.271 175.811 175.510 0.050 0.000 1.041 873 N CA 0.597 53.702 53.050 0.091 0.000 0.900 873 N CB -0.001 38.528 38.487 0.070 0.000 0.961 873 N HN 0.527 nan 8.380 nan 0.000 0.443 874 E N 0.738 120.980 120.200 0.069 0.000 2.585 874 E HA 0.062 4.394 4.350 -0.030 0.000 0.206 874 E C -0.522 176.023 176.600 -0.091 0.000 1.007 874 E CA -0.130 56.255 56.400 -0.025 0.000 1.028 874 E CB 0.422 30.136 29.700 0.023 0.000 1.087 874 E HN 0.069 nan 8.360 nan 0.000 0.455 875 E N 0.450 120.623 120.200 -0.044 0.000 2.722 875 E HA -0.185 4.147 4.350 -0.030 0.000 0.265 875 E C -0.477 176.052 176.600 -0.119 0.000 1.081 875 E CA 0.488 56.848 56.400 -0.067 0.000 0.781 875 E CB -1.870 27.771 29.700 -0.100 0.000 1.372 875 E HN 0.359 nan 8.360 nan 0.000 0.423 876 N N 0.790 119.429 118.700 -0.100 0.000 2.472 876 N HA 0.305 5.027 4.740 -0.030 0.000 0.277 876 N C 1.024 176.599 175.510 0.108 0.000 1.081 876 N CA -0.093 52.851 53.050 -0.176 0.000 0.973 876 N CB 1.051 39.391 38.487 -0.245 0.000 1.105 876 N HN 0.281 nan 8.380 nan 0.000 0.470 877 I N -1.754 119.001 120.570 0.307 0.000 3.502 877 I HA 0.259 4.411 4.170 -0.030 0.000 0.302 877 I C 1.783 177.974 176.117 0.124 0.000 1.170 877 I CA -0.891 60.499 61.300 0.150 0.000 0.953 877 I CB 0.400 38.439 38.000 0.066 0.000 1.475 877 I HN 0.335 nan 8.210 nan 0.000 0.657 878 C N 0.607 119.941 119.300 0.056 0.000 2.429 878 C HA -0.101 4.341 4.460 -0.030 0.000 0.277 878 C C 2.518 177.529 174.990 0.036 0.000 1.262 878 C CA 0.937 59.993 59.018 0.063 0.000 1.733 878 C CB -1.286 26.460 27.740 0.011 0.000 2.010 878 C HN 0.818 nan 8.230 nan 0.000 0.483 879 L N 0.325 121.511 121.223 -0.061 0.000 2.263 879 L HA -0.167 4.155 4.340 -0.030 0.000 0.216 879 L C 2.111 178.881 176.870 -0.167 0.000 1.111 879 L CA 2.108 56.879 54.840 -0.115 0.000 0.773 879 L CB -0.926 40.995 42.059 -0.229 0.000 0.906 879 L HN 0.504 nan 8.230 nan 0.000 0.439 880 H N -3.020 115.960 119.070 -0.151 0.000 2.395 880 H HA -0.128 4.407 4.556 -0.036 0.000 0.299 880 H C 1.682 176.817 175.328 -0.321 0.000 1.070 880 H CA 2.303 58.180 56.048 -0.285 0.000 1.356 880 H CB -0.276 29.195 29.762 -0.485 0.000 1.401 880 H HN 0.416 nan 8.280 nan 0.000 0.524 881 W N 0.489 121.807 121.300 0.031 0.000 2.467 881 W HA 0.023 4.667 4.660 -0.026 0.000 0.275 881 W C 2.654 179.202 176.519 0.049 0.000 1.239 881 W CA 0.756 58.093 57.345 -0.014 0.000 1.266 881 W CB -0.063 29.224 29.460 -0.289 0.000 1.112 881 W HN 0.152 nan 8.180 nan 0.000 0.576 882 A N 0.649 123.583 122.820 0.190 0.000 1.898 882 A HA -0.059 4.243 4.320 -0.030 0.000 0.216 882 A C 2.092 179.757 177.584 0.135 0.000 1.181 882 A CA 2.205 54.323 52.037 0.134 0.000 0.620 882 A CB -1.190 17.872 19.000 0.104 0.000 0.819 882 A HN 0.175 nan 8.150 nan 0.000 0.442 883 A N -1.142 121.785 122.820 0.177 0.000 1.877 883 A HA -0.041 4.261 4.320 -0.030 0.000 0.216 883 A C 2.041 179.722 177.584 0.162 0.000 1.186 883 A CA 1.591 53.751 52.037 0.204 0.000 0.620 883 A CB -0.792 18.387 19.000 0.298 0.000 0.822 883 A HN 0.656 nan 8.150 nan 0.000 0.443 884 F N 1.977 121.939 119.950 0.020 0.000 2.161 884 F HA -0.215 4.294 4.527 -0.031 0.000 0.300 884 F C 2.600 178.437 175.800 0.062 0.000 1.089 884 F CA 2.057 60.073 58.000 0.026 0.000 1.282 884 F CB -0.137 38.865 39.000 0.003 0.000 1.010 884 F HN 0.313 nan 8.300 nan 0.000 0.485 885 S N -1.045 114.689 115.700 0.057 0.000 2.503 885 S HA 0.299 4.751 4.470 -0.030 0.000 0.217 885 S C 1.632 176.186 174.600 -0.077 0.000 0.999 885 S CA 0.388 58.546 58.200 -0.070 0.000 0.914 885 S CB -0.093 63.120 63.200 0.022 0.000 0.782 885 S HN 0.917 nan 8.310 nan 0.000 0.520 886 G N 0.573 109.348 108.800 -0.042 0.000 2.149 886 G HA2 -0.254 3.688 3.960 -0.030 0.000 0.235 886 G HA3 -0.254 3.688 3.960 -0.030 0.000 0.235 886 G C 0.067 174.935 174.900 -0.053 0.000 1.018 886 G CA -0.097 44.967 45.100 -0.060 0.000 0.728 886 G HN 0.925 nan 8.290 nan 0.000 0.508 887 C N 2.187 121.468 119.300 -0.032 0.000 2.168 887 C HA 0.557 4.999 4.460 -0.030 0.000 0.333 887 C C 2.281 177.246 174.990 -0.041 0.000 1.106 887 C CA -0.068 58.934 59.018 -0.027 0.000 1.574 887 C CB -0.906 26.831 27.740 -0.005 0.000 2.055 887 C HN 1.122 nan 8.230 nan 0.000 0.473 888 V N 2.404 122.274 119.914 -0.073 0.000 3.078 888 V HA -0.058 4.044 4.120 -0.030 0.000 0.265 888 V C 1.756 177.817 176.094 -0.056 0.000 1.122 888 V CA 1.911 64.149 62.300 -0.104 0.000 1.141 888 V CB -0.539 31.203 31.823 -0.134 0.000 0.735 888 V HN 0.786 nan 8.190 nan 0.000 0.498 889 D N 0.813 121.197 120.400 -0.025 0.000 2.137 889 D HA -0.007 4.615 4.640 -0.030 0.000 0.202 889 D C 2.162 178.467 176.300 0.009 0.000 0.970 889 D CA 1.744 55.741 54.000 -0.005 0.000 0.837 889 D CB 0.206 41.011 40.800 0.008 0.000 0.981 889 D HN 0.510 nan 8.370 nan 0.000 0.475 890 I N 1.754 122.333 120.570 0.016 0.000 2.162 890 I HA -0.208 3.944 4.170 -0.030 0.000 0.238 890 I C 2.781 178.916 176.117 0.030 0.000 1.076 890 I CA 0.776 62.095 61.300 0.030 0.000 1.353 890 I CB -0.366 37.657 38.000 0.038 0.000 1.063 890 I HN -0.114 nan 8.210 nan 0.000 0.408 891 A N 0.387 123.224 122.820 0.028 0.000 1.903 891 A HA -0.327 3.975 4.320 -0.030 0.000 0.219 891 A C 2.285 179.901 177.584 0.054 0.000 1.191 891 A CA 2.329 54.403 52.037 0.061 0.000 0.638 891 A CB -0.838 18.182 19.000 0.033 0.000 0.823 891 A HN 0.512 nan 8.150 nan 0.000 0.451 892 E N -0.579 119.629 120.200 0.013 0.000 2.051 892 E HA -0.164 4.168 4.350 -0.030 0.000 0.192 892 E C 1.951 178.562 176.600 0.018 0.000 0.991 892 E CA 1.250 57.657 56.400 0.011 0.000 0.799 892 E CB -0.216 29.478 29.700 -0.009 0.000 0.748 892 E HN 0.720 nan 8.360 nan 0.000 0.449 893 I N 0.800 121.382 120.570 0.020 0.000 2.142 893 I HA -0.326 3.827 4.170 -0.030 0.000 0.240 893 I C 2.429 178.557 176.117 0.019 0.000 1.078 893 I CA 0.996 62.309 61.300 0.021 0.000 1.343 893 I CB -0.313 37.703 38.000 0.028 0.000 1.046 893 I HN 0.165 nan 8.210 nan 0.000 0.405 894 L N 0.211 121.447 121.223 0.022 0.000 2.012 894 L HA -0.261 4.062 4.340 -0.030 0.000 0.210 894 L C 2.591 179.464 176.870 0.004 0.000 1.073 894 L CA 1.463 56.310 54.840 0.012 0.000 0.748 894 L CB -0.613 41.452 42.059 0.011 0.000 0.891 894 L HN 0.274 nan 8.230 nan 0.000 0.431 895 L N -0.476 120.756 121.223 0.016 0.000 2.079 895 L HA -0.246 4.076 4.340 -0.030 0.000 0.210 895 L C 2.784 179.654 176.870 0.001 0.000 1.081 895 L CA 1.242 56.086 54.840 0.006 0.000 0.752 895 L CB -0.606 41.473 42.059 0.035 0.000 0.896 895 L HN 0.302 nan 8.230 nan 0.000 0.433 896 A N -0.355 122.470 122.820 0.008 0.000 2.015 896 A HA -0.045 4.257 4.320 -0.030 0.000 0.219 896 A C 2.196 179.783 177.584 0.004 0.000 1.163 896 A CA 1.286 53.327 52.037 0.006 0.000 0.646 896 A CB -0.480 18.526 19.000 0.009 0.000 0.806 896 A HN 0.391 nan 8.150 nan 0.000 0.448 897 A N -1.809 121.013 122.820 0.003 0.000 2.261 897 A HA 0.425 4.727 4.320 -0.030 0.000 0.208 897 A C 1.326 178.908 177.584 -0.003 0.000 1.223 897 A CA 1.559 53.597 52.037 0.002 0.000 0.833 897 A CB -1.389 17.613 19.000 0.003 0.000 0.830 897 A HN 1.682 nan 8.150 nan 0.000 0.483 898 K N -1.614 118.782 120.400 -0.006 0.000 3.161 898 K HA -0.184 4.118 4.320 -0.030 0.000 0.270 898 K C 0.329 176.918 176.600 -0.018 0.000 1.115 898 K CA 0.933 57.214 56.287 -0.010 0.000 0.789 898 K CB -3.400 29.097 32.500 -0.005 0.000 1.256 898 K HN 1.493 nan 8.250 nan 0.000 0.492 899 C N 1.295 120.577 119.300 -0.030 0.000 2.443 899 C HA 0.635 5.077 4.460 -0.030 0.000 0.369 899 C C 0.274 175.220 174.990 -0.073 0.000 1.241 899 C CA -0.172 58.818 59.018 -0.047 0.000 2.413 899 C CB 1.093 28.801 27.740 -0.053 0.000 2.451 899 C HN 0.725 nan 8.230 nan 0.000 0.595 900 D N 3.225 123.576 120.400 -0.082 0.000 2.338 900 D HA 0.039 4.661 4.640 -0.030 0.000 0.255 900 D C 0.879 177.053 176.300 -0.210 0.000 1.237 900 D CA 0.049 53.991 54.000 -0.097 0.000 0.883 900 D CB 0.767 41.538 40.800 -0.048 0.000 1.087 900 D HN 0.657 nan 8.370 nan 0.000 0.485 901 L N 5.467 126.516 121.223 -0.290 0.000 2.376 901 L HA -0.083 4.239 4.340 -0.030 0.000 0.219 901 L C 0.756 177.216 176.870 -0.682 0.000 1.133 901 L CA 1.300 55.817 54.840 -0.538 0.000 0.816 901 L CB -0.382 41.335 42.059 -0.570 0.000 0.933 901 L HN 0.528 nan 8.230 nan 0.000 0.449 902 H N -0.553 118.424 119.070 -0.155 0.000 2.594 902 H HA 0.322 4.869 4.556 -0.015 0.000 0.279 902 H C 0.803 176.093 175.328 -0.064 0.000 1.042 902 H CA 0.229 56.215 56.048 -0.102 0.000 1.177 902 H CB 0.187 29.910 29.762 -0.064 0.000 1.524 902 H HN 0.233 nan 8.280 nan 0.000 0.537 903 A N 1.956 124.766 122.820 -0.017 0.000 2.498 903 A HA 0.333 4.636 4.320 -0.030 0.000 0.239 903 A C 0.743 178.422 177.584 0.157 0.000 1.068 903 A CA -0.009 52.060 52.037 0.053 0.000 0.766 903 A CB 0.092 19.120 19.000 0.046 0.000 1.003 903 A HN 0.187 nan 8.150 nan 0.000 0.497 904 V N 0.994 120.971 119.914 0.106 0.000 2.735 904 V HA 0.680 4.782 4.120 -0.030 0.000 0.310 904 V C -0.253 175.771 176.094 -0.116 0.000 1.061 904 V CA -0.988 61.331 62.300 0.033 0.000 0.913 904 V CB 1.615 33.425 31.823 -0.021 0.000 1.005 904 V HN 1.075 nan 8.190 nan 0.000 0.428 905 N N 2.949 121.470 118.700 -0.298 0.000 2.431 905 N HA 0.299 5.022 4.740 -0.030 0.000 0.289 905 N C 0.753 176.108 175.510 -0.258 0.000 1.277 905 N CA -0.748 52.103 53.050 -0.332 0.000 0.972 905 N CB 0.387 38.591 38.487 -0.471 0.000 1.143 905 N HN 0.722 nan 8.380 nan 0.000 0.578 906 I N -0.336 120.033 120.570 -0.336 0.000 3.294 906 I HA -0.157 3.995 4.170 -0.030 0.000 0.287 906 I C 0.380 176.143 176.117 -0.591 0.000 1.328 906 I CA 0.820 61.860 61.300 -0.433 0.000 1.375 906 I CB -0.364 37.354 38.000 -0.470 0.000 1.045 906 I HN 0.412 nan 8.210 nan 0.000 0.522 907 H N -1.125 117.861 119.070 -0.140 0.000 3.233 907 H HA 0.259 4.797 4.556 -0.030 0.000 0.263 907 H C 1.587 176.821 175.328 -0.157 0.000 1.168 907 H CA 0.822 56.792 56.048 -0.130 0.000 1.159 907 H CB 1.060 30.742 29.762 -0.133 0.000 1.593 907 H HN 0.326 nan 8.280 nan 0.000 0.580 908 G N 1.344 110.083 108.800 -0.100 0.000 2.199 908 G HA2 -0.244 3.698 3.960 -0.030 0.000 0.254 908 G HA3 -0.244 3.698 3.960 -0.030 0.000 0.254 908 G C -0.110 174.619 174.900 -0.286 0.000 0.982 908 G CA 0.142 45.152 45.100 -0.150 0.000 0.632 908 G HN 0.299 nan 8.290 nan 0.000 0.529 909 D N 1.767 121.996 120.400 -0.285 0.000 2.401 909 D HA 0.462 5.084 4.640 -0.030 0.000 0.254 909 D C 1.154 177.402 176.300 -0.087 0.000 1.192 909 D CA 0.998 54.787 54.000 -0.351 0.000 0.885 909 D CB 1.296 42.004 40.800 -0.154 0.000 1.147 909 D HN 0.595 nan 8.370 nan 0.000 0.478 910 S N 2.556 118.301 115.700 0.074 0.000 2.713 910 S HA 0.438 4.890 4.470 -0.030 0.000 0.277 910 S C -1.867 172.806 174.600 0.122 0.000 1.168 910 S CA -1.147 57.165 58.200 0.186 0.000 0.994 910 S CB 1.797 65.121 63.200 0.205 0.000 1.054 910 S HN 0.038 nan 8.310 nan 0.000 0.555 911 P HA -0.072 nan 4.420 nan 0.000 0.214 911 P C 1.757 179.014 177.300 -0.071 0.000 1.163 911 P CA 0.513 63.419 63.100 -0.324 0.000 0.883 911 P CB -0.108 31.013 31.700 -0.965 0.000 0.788 912 L N -1.133 119.991 121.223 -0.166 0.000 2.137 912 L HA -0.248 4.074 4.340 -0.030 0.000 0.213 912 L C 2.319 179.238 176.870 0.081 0.000 1.085 912 L CA 1.990 56.882 54.840 0.087 0.000 0.760 912 L CB -1.319 40.729 42.059 -0.018 0.000 0.893 912 L HN 0.134 nan 8.230 nan 0.000 0.434 913 H N -0.987 118.110 119.070 0.046 0.000 2.253 913 H HA -0.140 4.395 4.556 -0.034 0.000 0.299 913 H C 2.303 177.679 175.328 0.081 0.000 1.064 913 H CA 2.214 58.297 56.048 0.058 0.000 1.264 913 H CB -0.233 29.555 29.762 0.043 0.000 1.371 913 H HN 0.277 nan 8.280 nan 0.000 0.493 914 I N 1.260 121.973 120.570 0.238 0.000 2.143 914 I HA -0.325 3.827 4.170 -0.030 0.000 0.245 914 I C 2.848 179.069 176.117 0.174 0.000 1.068 914 I CA 1.500 62.914 61.300 0.189 0.000 1.326 914 I CB -0.599 37.503 38.000 0.170 0.000 1.028 914 I HN 0.250 nan 8.210 nan 0.000 0.412 915 A N 0.225 123.159 122.820 0.190 0.000 1.851 915 A HA -0.195 4.107 4.320 -0.030 0.000 0.216 915 A C 2.546 180.180 177.584 0.084 0.000 1.195 915 A CA 2.342 54.458 52.037 0.133 0.000 0.622 915 A CB -1.342 17.755 19.000 0.162 0.000 0.831 915 A HN 0.436 nan 8.150 nan 0.000 0.444 916 A N -0.367 122.506 122.820 0.088 0.000 1.892 916 A HA -0.233 4.069 4.320 -0.030 0.000 0.218 916 A C 2.254 179.887 177.584 0.082 0.000 1.188 916 A CA 2.125 54.206 52.037 0.074 0.000 0.631 916 A CB -0.517 18.516 19.000 0.055 0.000 0.822 916 A HN 0.579 nan 8.150 nan 0.000 0.447 917 R N -0.487 120.069 120.500 0.093 0.000 2.189 917 R HA -0.078 4.244 4.340 -0.030 0.000 0.223 917 R C 0.439 176.779 176.300 0.067 0.000 1.092 917 R CA 1.369 57.522 56.100 0.089 0.000 0.989 917 R CB 0.028 30.393 30.300 0.109 0.000 0.876 917 R HN 0.373 nan 8.270 nan 0.000 0.457 918 E N 0.329 120.560 120.200 0.050 0.000 2.496 918 E HA 0.027 4.359 4.350 -0.030 0.000 0.200 918 E C -0.602 175.984 176.600 -0.024 0.000 1.016 918 E CA -0.239 56.151 56.400 -0.018 0.000 0.962 918 E CB 0.081 29.719 29.700 -0.102 0.000 1.071 918 E HN 0.272 nan 8.360 nan 0.000 0.457 919 N N 2.148 120.860 118.700 0.020 0.000 2.707 919 N HA -0.191 4.531 4.740 -0.030 0.000 0.253 919 N C -0.712 174.819 175.510 0.035 0.000 0.998 919 N CA 0.334 53.408 53.050 0.039 0.000 0.751 919 N CB -0.286 38.220 38.487 0.032 0.000 0.920 919 N HN -0.005 nan 8.380 nan 0.000 0.539 920 R N 1.152 121.662 120.500 0.018 0.000 3.570 920 R HA 0.059 4.381 4.340 -0.030 0.000 0.233 920 R C 0.832 177.130 176.300 -0.003 0.000 1.492 920 R CA -0.416 55.680 56.100 -0.006 0.000 1.504 920 R CB -0.602 29.665 30.300 -0.054 0.000 1.314 920 R HN 0.403 nan 8.270 nan 0.000 0.687 921 Y N 2.602 122.868 120.300 -0.056 0.000 1.967 921 Y HA -0.431 4.103 4.550 -0.027 0.000 0.260 921 Y C 1.552 177.395 175.900 -0.096 0.000 1.181 921 Y CA 2.346 60.412 58.100 -0.057 0.000 1.097 921 Y CB 0.086 38.523 38.460 -0.038 0.000 0.934 921 Y HN 0.376 nan 8.280 nan 0.000 0.492 922 D N -0.726 119.643 120.400 -0.052 0.000 2.170 922 D HA -0.277 4.346 4.640 -0.030 0.000 0.193 922 D C 2.358 178.458 176.300 -0.333 0.000 1.004 922 D CA 1.888 55.784 54.000 -0.174 0.000 0.860 922 D CB -0.651 40.111 40.800 -0.063 0.000 0.931 922 D HN 0.468 nan 8.370 nan 0.000 0.448 923 C N 0.281 119.369 119.300 -0.353 0.000 2.462 923 C HA -0.111 4.331 4.460 -0.030 0.000 0.278 923 C C 3.002 177.555 174.990 -0.729 0.000 1.253 923 C CA 1.017 59.661 59.018 -0.623 0.000 1.713 923 C CB -0.980 26.461 27.740 -0.498 0.000 2.049 923 C HN 0.362 nan 8.230 nan 0.000 0.477 924 V N 0.364 120.044 119.914 -0.391 0.000 2.392 924 V HA -0.145 3.958 4.120 -0.030 0.000 0.249 924 V C 2.096 178.021 176.094 -0.282 0.000 1.059 924 V CA 2.501 64.669 62.300 -0.220 0.000 1.051 924 V CB -1.153 30.589 31.823 -0.134 0.000 0.658 924 V HN 0.379 nan 8.190 nan 0.000 0.455 925 V N 0.416 120.065 119.914 -0.442 0.000 2.343 925 V HA -0.207 3.895 4.120 -0.030 0.000 0.247 925 V C 2.607 178.547 176.094 -0.256 0.000 1.051 925 V CA 2.398 64.464 62.300 -0.390 0.000 1.036 925 V CB -0.848 30.662 31.823 -0.522 0.000 0.654 925 V HN 0.639 nan 8.190 nan 0.000 0.451 926 L N -0.286 120.744 121.223 -0.321 0.000 2.056 926 L HA -0.088 4.234 4.340 -0.030 0.000 0.207 926 L C 2.240 179.062 176.870 -0.081 0.000 1.078 926 L CA 1.940 56.636 54.840 -0.239 0.000 0.749 926 L CB -0.690 41.160 42.059 -0.348 0.000 0.901 926 L HN 0.262 nan 8.230 nan 0.000 0.433 927 F N -0.857 119.021 119.950 -0.119 0.000 2.102 927 F HA -0.224 4.292 4.527 -0.017 0.000 0.298 927 F C 2.264 178.001 175.800 -0.106 0.000 1.105 927 F CA 0.844 58.773 58.000 -0.118 0.000 1.239 927 F CB -0.275 38.652 39.000 -0.121 0.000 0.991 927 F HN 0.071 nan 8.300 nan 0.000 0.474 928 L N -0.056 121.213 121.223 0.077 0.000 2.056 928 L HA -0.196 4.126 4.340 -0.030 0.000 0.207 928 L C 2.568 179.436 176.870 -0.004 0.000 1.078 928 L CA 1.491 56.338 54.840 0.011 0.000 0.749 928 L CB -0.835 41.199 42.059 -0.042 0.000 0.901 928 L HN 0.179 nan 8.230 nan 0.000 0.433 929 S N -0.732 114.954 115.700 -0.023 0.000 2.595 929 S HA -0.126 4.327 4.470 -0.030 0.000 0.235 929 S C 1.759 176.359 174.600 -0.001 0.000 0.974 929 S CA 0.562 58.748 58.200 -0.023 0.000 0.942 929 S CB -0.128 63.047 63.200 -0.043 0.000 0.766 929 S HN 0.242 nan 8.310 nan 0.000 0.536 930 R N 0.891 121.404 120.500 0.022 0.000 2.543 930 R HA 0.266 4.588 4.340 -0.030 0.000 0.323 930 R C -0.372 175.940 176.300 0.020 0.000 1.002 930 R CA 0.042 56.158 56.100 0.026 0.000 1.106 930 R CB -0.619 29.713 30.300 0.053 0.000 1.280 930 R HN 0.217 nan 8.270 nan 0.000 0.549 931 D N -0.247 120.170 120.400 0.028 0.000 2.947 931 D HA -0.144 4.478 4.640 -0.030 0.000 0.224 931 D C -1.023 175.334 176.300 0.095 0.000 1.132 931 D CA 0.881 54.913 54.000 0.054 0.000 0.801 931 D CB -1.045 39.798 40.800 0.071 0.000 1.097 931 D HN 0.221 nan 8.370 nan 0.000 0.431 932 S N 0.651 116.368 115.700 0.028 0.000 2.572 932 S HA 0.053 4.505 4.470 -0.030 0.000 0.279 932 S C 0.229 174.901 174.600 0.120 0.000 1.341 932 S CA -0.424 57.789 58.200 0.021 0.000 1.043 932 S CB 1.637 64.786 63.200 -0.085 0.000 0.887 932 S HN 0.182 nan 8.310 nan 0.000 0.516 933 D N 1.660 122.174 120.400 0.191 0.000 2.325 933 D HA 0.111 4.733 4.640 -0.030 0.000 0.251 933 D C 0.897 177.210 176.300 0.020 0.000 1.196 933 D CA -0.325 53.723 54.000 0.080 0.000 0.866 933 D CB 0.986 41.815 40.800 0.047 0.000 1.101 933 D HN 0.237 nan 8.370 nan 0.000 0.476 934 V N 3.288 123.197 119.914 -0.009 0.000 3.141 934 V HA -0.152 3.951 4.120 -0.030 0.000 0.265 934 V C 2.379 178.447 176.094 -0.044 0.000 1.126 934 V CA 1.797 64.070 62.300 -0.045 0.000 1.141 934 V CB -0.996 30.797 31.823 -0.049 0.000 0.743 934 V HN 0.725 nan 8.190 nan 0.000 0.492 935 T N -1.397 113.147 114.554 -0.015 0.000 2.901 935 T HA 0.052 4.384 4.350 -0.030 0.000 0.252 935 T C 0.964 175.682 174.700 0.031 0.000 1.035 935 T CA -0.015 62.085 62.100 -0.000 0.000 1.142 935 T CB -0.362 68.506 68.868 0.000 0.000 0.869 935 T HN 0.230 nan 8.240 nan 0.000 0.442 936 L N 2.942 124.198 121.223 0.054 0.000 2.884 936 L HA 0.062 4.384 4.340 -0.030 0.000 0.294 936 L C -0.007 176.991 176.870 0.214 0.000 1.164 936 L CA 0.369 55.282 54.840 0.121 0.000 0.918 936 L CB -0.675 41.486 42.059 0.169 0.000 1.281 936 L HN 0.316 nan 8.230 nan 0.000 0.478 937 K N 3.635 124.125 120.400 0.150 0.000 2.109 937 K HA 0.440 4.742 4.320 -0.030 0.000 0.243 937 K C -0.092 176.561 176.600 0.089 0.000 1.006 937 K CA -0.668 55.715 56.287 0.160 0.000 0.917 937 K CB 0.783 33.333 32.500 0.082 0.000 1.081 937 K HN 0.841 nan 8.250 nan 0.000 0.468 938 N N -0.387 118.330 118.700 0.028 0.000 2.619 938 N HA 0.138 4.860 4.740 -0.030 0.000 0.294 938 N C 0.015 175.502 175.510 -0.038 0.000 1.279 938 N CA -0.856 52.129 53.050 -0.110 0.000 0.867 938 N CB 0.447 38.764 38.487 -0.283 0.000 1.329 938 N HN 0.270 nan 8.380 nan 0.000 0.557 939 K N -0.893 119.482 120.400 -0.041 0.000 2.588 939 K HA -0.112 4.190 4.320 -0.030 0.000 0.196 939 K C 0.225 176.829 176.600 0.006 0.000 1.044 939 K CA 1.235 57.515 56.287 -0.011 0.000 0.934 939 K CB -0.129 32.371 32.500 0.000 0.000 0.773 939 K HN 0.658 nan 8.250 nan 0.000 0.489 940 E N -2.157 118.048 120.200 0.008 0.000 2.759 940 E HA 0.108 4.440 4.350 -0.030 0.000 0.220 940 E C 0.349 176.965 176.600 0.028 0.000 0.974 940 E CA 0.388 56.799 56.400 0.018 0.000 1.148 940 E CB 0.775 30.485 29.700 0.016 0.000 1.059 940 E HN 0.350 nan 8.360 nan 0.000 0.493 941 G N 1.585 110.404 108.800 0.033 0.000 2.195 941 G HA2 -0.278 3.664 3.960 -0.030 0.000 0.246 941 G HA3 -0.278 3.664 3.960 -0.030 0.000 0.246 941 G C 0.005 174.945 174.900 0.067 0.000 0.984 941 G CA 0.253 45.379 45.100 0.044 0.000 0.633 941 G HN 0.319 nan 8.290 nan 0.000 0.525 942 E N 1.560 121.814 120.200 0.091 0.000 2.331 942 E HA 0.485 4.817 4.350 -0.030 0.000 0.272 942 E C 1.210 177.933 176.600 0.205 0.000 1.036 942 E CA 0.170 56.646 56.400 0.128 0.000 0.864 942 E CB 0.904 30.686 29.700 0.135 0.000 1.035 942 E HN 0.450 nan 8.360 nan 0.000 0.408 943 T N -0.759 113.868 114.554 0.122 0.000 2.914 943 T HA 0.182 4.514 4.350 -0.030 0.000 0.313 943 T C -1.710 172.896 174.700 -0.158 0.000 1.137 943 T CA -1.111 61.019 62.100 0.051 0.000 0.946 943 T CB 0.301 69.167 68.868 -0.002 0.000 1.558 943 T HN 0.223 nan 8.240 nan 0.000 0.565 944 P HA 0.068 nan 4.420 nan 0.000 0.217 944 P C 1.960 179.203 177.300 -0.095 0.000 1.154 944 P CA 0.360 63.227 63.100 -0.389 0.000 0.841 944 P CB -0.144 31.312 31.700 -0.407 0.000 0.790 945 L N 0.693 121.882 121.223 -0.057 0.000 2.042 945 L HA -0.160 4.162 4.340 -0.030 0.000 0.210 945 L C 2.293 179.234 176.870 0.118 0.000 1.076 945 L CA 1.984 56.837 54.840 0.022 0.000 0.749 945 L CB -1.471 40.576 42.059 -0.020 0.000 0.893 945 L HN -0.110 nan 8.230 nan 0.000 0.432 946 Q N -2.001 117.851 119.800 0.087 0.000 2.541 946 Q HA -0.111 4.211 4.340 -0.030 0.000 0.215 946 Q C 1.916 177.979 176.000 0.104 0.000 0.977 946 Q CA 0.985 56.853 55.803 0.110 0.000 0.934 946 Q CB -0.145 28.645 28.738 0.086 0.000 0.988 946 Q HN 0.580 nan 8.270 nan 0.000 0.521 947 C N -0.293 119.067 119.300 0.099 0.000 2.865 947 C HA 0.381 4.823 4.460 -0.030 0.000 0.280 947 C C 1.319 176.371 174.990 0.102 0.000 1.255 947 C CA -0.722 58.356 59.018 0.099 0.000 1.705 947 C CB -0.488 27.321 27.740 0.116 0.000 2.080 947 C HN 0.466 nan 8.230 nan 0.000 0.591 948 A N 0.804 123.706 122.820 0.136 0.000 2.406 948 A HA 0.452 4.754 4.320 -0.030 0.000 0.243 948 A C 0.396 178.069 177.584 0.148 0.000 1.082 948 A CA 0.398 52.538 52.037 0.172 0.000 0.786 948 A CB 0.133 19.291 19.000 0.263 0.000 1.029 948 A HN 0.335 nan 8.150 nan 0.000 0.495 949 S N 0.376 116.144 115.700 0.113 0.000 2.537 949 S HA 0.350 4.802 4.470 -0.030 0.000 0.275 949 S C 0.124 174.667 174.600 -0.094 0.000 1.272 949 S CA -0.583 57.626 58.200 0.015 0.000 1.050 949 S CB 0.083 63.291 63.200 0.014 0.000 0.961 949 S HN 0.584 nan 8.310 nan 0.000 0.496 950 L N 5.392 126.449 121.223 -0.277 0.000 2.584 950 L HA 0.023 4.345 4.340 -0.030 0.000 0.272 950 L C 0.360 176.930 176.870 -0.501 0.000 1.195 950 L CA 0.616 55.079 54.840 -0.627 0.000 0.920 950 L CB -0.352 41.424 42.059 -0.471 0.000 1.173 950 L HN 0.884 nan 8.230 nan 0.000 0.489 951 N N 0.759 119.033 118.700 -0.710 0.000 2.936 951 N HA -0.181 4.541 4.740 -0.030 0.000 0.236 951 N C 0.353 175.888 175.510 0.041 0.000 0.930 951 N CA 1.160 54.074 53.050 -0.228 0.000 0.966 951 N CB -1.116 37.248 38.487 -0.206 0.000 1.090 951 N HN 0.761 nan 8.380 nan 0.000 0.592 952 S N -0.249 115.507 115.700 0.094 0.000 2.641 952 S HA 0.251 4.703 4.470 -0.030 0.000 0.261 952 S C 1.329 176.052 174.600 0.204 0.000 1.257 952 S CA -0.333 57.941 58.200 0.124 0.000 0.983 952 S CB 1.183 64.455 63.200 0.119 0.000 0.990 952 S HN 0.222 nan 8.310 nan 0.000 0.572 953 Q N -0.438 119.436 119.800 0.123 0.000 2.172 953 Q HA -0.027 4.296 4.340 -0.030 0.000 0.200 953 Q C 2.200 178.382 176.000 0.303 0.000 0.964 953 Q CA 1.064 56.929 55.803 0.105 0.000 0.855 953 Q CB -0.508 28.110 28.738 -0.201 0.000 0.918 953 Q HN 0.619 nan 8.270 nan 0.000 0.444 954 V N 0.153 120.257 119.914 0.317 0.000 2.237 954 V HA -0.254 3.848 4.120 -0.030 0.000 0.245 954 V C 1.833 178.051 176.094 0.206 0.000 1.046 954 V CA 1.982 64.441 62.300 0.265 0.000 1.007 954 V CB -0.803 31.134 31.823 0.189 0.000 0.638 954 V HN 0.516 nan 8.190 nan 0.000 0.445 955 W N 1.054 122.392 121.300 0.062 0.000 2.305 955 W HA -0.308 4.334 4.660 -0.029 0.000 0.308 955 W C 2.993 179.536 176.519 0.039 0.000 1.226 955 W CA 2.457 59.823 57.345 0.037 0.000 1.253 955 W CB -0.454 29.021 29.460 0.025 0.000 1.146 955 W HN 0.253 nan 8.180 nan 0.000 0.507 956 S N -0.055 115.714 115.700 0.115 0.000 2.368 956 S HA -0.152 4.300 4.470 -0.030 0.000 0.224 956 S C 2.030 176.563 174.600 -0.111 0.000 1.029 956 S CA 1.954 60.110 58.200 -0.072 0.000 0.988 956 S CB -0.882 62.387 63.200 0.114 0.000 0.838 956 S HN 0.313 nan 8.310 nan 0.000 0.462 957 A N 1.260 124.094 122.820 0.023 0.000 1.969 957 A HA 0.138 4.441 4.320 -0.030 0.000 0.218 957 A C 2.253 179.779 177.584 -0.097 0.000 1.169 957 A CA 1.271 53.308 52.037 -0.001 0.000 0.635 957 A CB -0.692 18.332 19.000 0.040 0.000 0.810 957 A HN 0.588 nan 8.150 nan 0.000 0.445 958 L N -1.026 120.116 121.223 -0.136 0.000 2.072 958 L HA -0.178 4.144 4.340 -0.030 0.000 0.205 958 L C 2.910 179.639 176.870 -0.235 0.000 1.079 958 L CA 0.928 55.670 54.840 -0.163 0.000 0.752 958 L CB -0.509 41.465 42.059 -0.142 0.000 0.906 958 L HN 0.378 nan 8.230 nan 0.000 0.436 959 Q N -0.489 119.071 119.800 -0.400 0.000 2.014 959 Q HA -0.298 4.024 4.340 -0.030 0.000 0.207 959 Q C 2.221 178.073 176.000 -0.246 0.000 0.993 959 Q CA 2.091 57.633 55.803 -0.435 0.000 0.850 959 Q CB -0.459 27.861 28.738 -0.697 0.000 0.916 959 Q HN 0.372 nan 8.270 nan 0.000 0.417 960 M N 0.282 119.761 119.600 -0.202 0.000 2.082 960 M HA -0.196 4.267 4.480 -0.030 0.000 0.258 960 M C 2.277 178.519 176.300 -0.097 0.000 1.069 960 M CA 1.848 57.076 55.300 -0.120 0.000 1.102 960 M CB -0.507 32.043 32.600 -0.084 0.000 1.336 960 M HN 0.101 nan 8.290 nan 0.000 0.404 961 S N -0.365 115.275 115.700 -0.100 0.000 2.348 961 S HA -0.167 4.286 4.470 -0.030 0.000 0.221 961 S C 2.226 176.782 174.600 -0.073 0.000 1.033 961 S CA 2.342 60.496 58.200 -0.077 0.000 1.010 961 S CB -0.476 62.679 63.200 -0.075 0.000 0.891 961 S HN 0.631 nan 8.310 nan 0.000 0.442 962 K N 1.122 121.466 120.400 -0.093 0.000 2.020 962 K HA 0.021 4.323 4.320 -0.030 0.000 0.212 962 K C 2.346 178.906 176.600 -0.066 0.000 1.050 962 K CA 2.036 58.276 56.287 -0.079 0.000 0.929 962 K CB -1.698 30.743 32.500 -0.099 0.000 0.714 962 K HN 0.604 nan 8.250 nan 0.000 0.443 963 A N 0.791 123.564 122.820 -0.078 0.000 1.845 963 A HA 0.205 4.507 4.320 -0.030 0.000 0.215 963 A C 2.840 180.397 177.584 -0.045 0.000 1.195 963 A CA 3.014 55.015 52.037 -0.060 0.000 0.616 963 A CB -1.179 17.780 19.000 -0.068 0.000 0.832 963 A HN 1.346 nan 8.150 nan 0.000 0.443 964 L N -1.260 119.935 121.223 -0.046 0.000 2.456 964 L HA 0.043 4.365 4.340 -0.030 0.000 0.225 964 L C 2.689 179.541 176.870 -0.029 0.000 1.142 964 L CA 3.150 57.969 54.840 -0.035 0.000 0.796 964 L CB -2.554 39.485 42.059 -0.035 0.000 0.920 964 L HN 0.846 nan 8.230 nan 0.000 0.446 965 Q N -0.681 119.100 119.800 -0.032 0.000 2.159 965 Q HA 0.080 4.402 4.340 -0.030 0.000 0.194 965 Q C 1.936 177.922 176.000 -0.023 0.000 0.968 965 Q CA 1.450 57.238 55.803 -0.026 0.000 0.837 965 Q CB -1.376 27.346 28.738 -0.027 0.000 0.920 965 Q HN 1.137 nan 8.270 nan 0.000 0.485 966 D N 0.068 120.453 120.400 -0.025 0.000 2.488 966 D HA 0.499 5.122 4.640 -0.030 0.000 0.260 966 D C 0.638 176.927 176.300 -0.018 0.000 1.273 966 D CA 1.102 55.090 54.000 -0.020 0.000 0.912 966 D CB -1.016 39.772 40.800 -0.021 0.000 0.982 966 D HN 1.044 nan 8.370 nan 0.000 0.492 967 S N 0.000 115.689 115.700 -0.018 0.000 2.498 967 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 967 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 967 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 967 S HN 0.000 nan 8.310 nan 0.000 0.517