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_A DATA FIRST_RESID 0 DATA SEQUENCE MHXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXNFKMEH QNKRSPLHAA DATA SEQUENCE AEAGHVDICH MLVQAGANID TCSEDQRTPL MEAAENNHLE AVKYLIKAGA DATA SEQUENCE LVDPKDAEGS TCLHLAAKKG HYEVVQYLLS NGQMDVNCQD DGGWTPMIWA DATA SEQUENCE TEYKHVDLVK LLLSKGSDIN IRDNEENICL HWAAFSGCVD IAEILLAAKC DATA SEQUENCE DLHAVNIHGD SPLHIAAREN RYDCVVLFLS RDSDVTLKNK EGETPLQCAS DATA SEQUENCE LNSQVWSALQ MSKALQDS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.267 176.300 -0.056 0.000 1.140 0 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 0 M CB 0.000 32.648 32.600 0.080 0.000 1.302 735 F N 1.211 121.174 119.950 0.022 0.000 2.602 735 F HA 0.035 4.563 4.527 0.001 0.000 0.367 735 F C 1.459 177.267 175.800 0.014 0.000 1.126 735 F CA -0.143 57.868 58.000 0.018 0.000 1.321 735 F CB 0.780 39.794 39.000 0.024 0.000 1.094 735 F HN -0.028 nan 8.300 nan 0.000 0.594 736 K N 5.079 125.587 120.400 0.179 0.000 2.297 736 K HA 0.378 4.699 4.320 0.001 0.000 0.286 736 K C -0.165 176.488 176.600 0.089 0.000 1.053 736 K CA -0.011 56.335 56.287 0.098 0.000 0.940 736 K CB 1.055 33.585 32.500 0.050 0.000 1.019 736 K HN 0.542 nan 8.250 nan 0.000 0.475 737 M N 1.915 121.565 119.600 0.084 0.000 2.644 737 M HA 0.293 4.773 4.480 0.001 0.000 0.304 737 M C 1.006 177.335 176.300 0.048 0.000 1.215 737 M CA -0.645 54.697 55.300 0.071 0.000 0.871 737 M CB 1.897 34.554 32.600 0.095 0.000 1.740 737 M HN 0.483 nan 8.290 nan 0.000 0.464 738 E N 0.767 120.989 120.200 0.037 0.000 2.013 738 E HA -0.009 4.341 4.350 0.001 0.000 0.194 738 E C 0.519 177.139 176.600 0.032 0.000 0.973 738 E CA 0.957 57.374 56.400 0.028 0.000 0.842 738 E CB 0.075 29.787 29.700 0.020 0.000 0.801 738 E HN 0.774 nan 8.360 nan 0.000 0.476 739 H N 1.032 120.121 119.070 0.032 0.000 2.725 739 H HA 0.372 4.928 4.556 0.001 0.000 0.283 739 H C -0.788 174.564 175.328 0.039 0.000 1.110 739 H CA -0.553 55.515 56.048 0.033 0.000 1.289 739 H CB 0.306 30.083 29.762 0.025 0.000 1.400 739 H HN 0.088 nan 8.280 nan 0.000 0.493 740 Q N 1.673 121.503 119.800 0.050 0.000 2.286 740 Q HA 0.364 4.705 4.340 0.001 0.000 0.257 740 Q C 0.570 176.595 176.000 0.042 0.000 0.941 740 Q CA 0.446 56.281 55.803 0.054 0.000 0.912 740 Q CB 0.332 29.112 28.738 0.070 0.000 1.192 740 Q HN 0.903 nan 8.270 nan 0.000 0.410 741 N N 4.231 122.948 118.700 0.029 0.000 2.401 741 N HA 0.133 4.874 4.740 0.001 0.000 0.264 741 N C -0.961 174.545 175.510 -0.007 0.000 1.238 741 N CA -0.277 52.779 53.050 0.011 0.000 0.889 741 N CB 0.610 39.101 38.487 0.008 0.000 1.196 741 N HN 0.310 nan 8.380 nan 0.000 0.511 742 K N 0.602 120.999 120.400 -0.004 0.000 2.397 742 K HA 0.384 4.704 4.320 0.001 0.000 0.253 742 K C -0.520 176.043 176.600 -0.062 0.000 0.932 742 K CA -0.669 55.601 56.287 -0.028 0.000 0.795 742 K CB 2.420 34.917 32.500 -0.005 0.000 1.159 742 K HN 0.428 nan 8.250 nan 0.000 0.424 743 R N 1.236 121.651 120.500 -0.142 0.000 2.640 743 R HA 0.017 4.357 4.340 0.001 0.000 0.270 743 R C 0.205 176.489 176.300 -0.027 0.000 1.024 743 R CA 0.570 56.514 56.100 -0.260 0.000 1.085 743 R CB 0.417 30.573 30.300 -0.240 0.000 0.963 743 R HN 0.818 nan 8.270 nan 0.000 0.426 744 S N 3.301 119.125 115.700 0.207 0.000 2.726 744 S HA 0.452 4.923 4.470 0.001 0.000 0.308 744 S C -2.100 172.612 174.600 0.186 0.000 1.115 744 S CA -1.401 56.925 58.200 0.210 0.000 0.965 744 S CB 2.114 65.451 63.200 0.229 0.000 1.145 744 S HN 0.453 nan 8.310 nan 0.000 0.532 745 P HA 0.017 nan 4.420 nan 0.000 0.218 745 P C 1.593 178.929 177.300 0.060 0.000 1.149 745 P CA 0.515 63.655 63.100 0.067 0.000 0.817 745 P CB 0.021 31.756 31.700 0.059 0.000 0.785 746 L N -1.457 119.794 121.223 0.047 0.000 2.079 746 L HA -0.262 4.079 4.340 0.001 0.000 0.210 746 L C 2.268 179.110 176.870 -0.048 0.000 1.081 746 L CA 1.914 56.739 54.840 -0.025 0.000 0.752 746 L CB -0.581 41.426 42.059 -0.087 0.000 0.896 746 L HN 0.129 nan 8.230 nan 0.000 0.433 747 H N -0.950 118.130 119.070 0.016 0.000 2.293 747 H HA -0.136 4.421 4.556 0.002 0.000 0.300 747 H C 2.238 177.575 175.328 0.014 0.000 1.082 747 H CA 1.648 57.706 56.048 0.016 0.000 1.308 747 H CB -0.219 29.550 29.762 0.011 0.000 1.375 747 H HN 0.440 nan 8.280 nan 0.000 0.495 748 A N 0.924 123.828 122.820 0.139 0.000 1.883 748 A HA -0.172 4.149 4.320 0.001 0.000 0.217 748 A C 2.534 180.140 177.584 0.037 0.000 1.186 748 A CA 1.788 53.866 52.037 0.069 0.000 0.624 748 A CB -1.190 17.832 19.000 0.037 0.000 0.822 748 A HN 0.488 nan 8.150 nan 0.000 0.444 749 A N -0.165 122.663 122.820 0.014 0.000 1.877 749 A HA 0.146 4.467 4.320 0.001 0.000 0.216 749 A C 2.546 180.127 177.584 -0.004 0.000 1.186 749 A CA 2.264 54.294 52.037 -0.011 0.000 0.620 749 A CB -1.152 17.828 19.000 -0.033 0.000 0.822 749 A HN 1.106 nan 8.150 nan 0.000 0.443 750 A N -0.166 122.658 122.820 0.006 0.000 1.865 750 A HA -0.255 4.066 4.320 0.001 0.000 0.217 750 A C 2.037 179.661 177.584 0.067 0.000 1.191 750 A CA 2.032 54.080 52.037 0.018 0.000 0.623 750 A CB -0.750 18.255 19.000 0.008 0.000 0.826 750 A HN 0.687 nan 8.150 nan 0.000 0.444 751 E N -0.331 119.926 120.200 0.096 0.000 2.209 751 E HA -0.109 4.241 4.350 0.001 0.000 0.196 751 E C 1.707 178.422 176.600 0.193 0.000 0.993 751 E CA 1.024 57.516 56.400 0.154 0.000 0.819 751 E CB -0.213 29.553 29.700 0.110 0.000 0.745 751 E HN 0.559 nan 8.360 nan 0.000 0.477 752 A N -0.230 122.607 122.820 0.029 0.000 2.195 752 A HA 0.295 4.616 4.320 0.001 0.000 0.210 752 A C 1.813 179.074 177.584 -0.538 0.000 1.165 752 A CA 0.789 52.783 52.037 -0.071 0.000 0.806 752 A CB -0.190 18.800 19.000 -0.016 0.000 0.847 752 A HN 0.462 nan 8.150 nan 0.000 0.482 753 G N -1.077 107.329 108.800 -0.657 0.000 2.155 753 G HA2 -0.298 3.663 3.960 0.001 0.000 0.257 753 G HA3 -0.298 3.663 3.960 0.001 0.000 0.257 753 G C 0.176 174.853 174.900 -0.371 0.000 0.983 753 G CA 0.403 44.996 45.100 -0.846 0.000 0.676 753 G HN 0.750 nan 8.290 nan 0.000 0.528 754 H N 1.274 120.178 119.070 -0.276 0.000 3.232 754 H HA 0.336 4.893 4.556 0.001 0.000 0.254 754 H C 1.832 177.057 175.328 -0.173 0.000 1.213 754 H CA 0.744 56.681 56.048 -0.184 0.000 1.503 754 H CB 0.529 30.209 29.762 -0.136 0.000 1.563 754 H HN 0.097 nan 8.280 nan 0.000 0.490 755 V N 4.362 124.192 119.914 -0.140 0.000 2.407 755 V HA -0.251 3.870 4.120 0.001 0.000 0.248 755 V C 1.631 177.636 176.094 -0.148 0.000 1.055 755 V CA 1.977 64.181 62.300 -0.161 0.000 1.049 755 V CB -0.240 31.484 31.823 -0.166 0.000 0.662 755 V HN 0.582 nan 8.190 nan 0.000 0.455 756 D N 0.535 120.949 120.400 0.023 0.000 2.084 756 D HA -0.092 4.549 4.640 0.001 0.000 0.196 756 D C 2.075 178.388 176.300 0.022 0.000 0.985 756 D CA 1.315 55.340 54.000 0.042 0.000 0.826 756 D CB -0.272 40.586 40.800 0.097 0.000 0.978 756 D HN 0.359 nan 8.370 nan 0.000 0.456 757 I N 0.541 121.153 120.570 0.069 0.000 2.264 757 I HA -0.324 3.847 4.170 0.001 0.000 0.248 757 I C 2.057 178.129 176.117 -0.074 0.000 1.111 757 I CA 0.588 61.816 61.300 -0.120 0.000 1.382 757 I CB -0.320 37.477 38.000 -0.338 0.000 1.060 757 I HN 0.194 nan 8.210 nan 0.000 0.418 758 C N -0.247 119.005 119.300 -0.080 0.000 2.436 758 C HA -0.242 4.219 4.460 0.001 0.000 0.277 758 C C 2.754 177.682 174.990 -0.103 0.000 1.241 758 C CA 1.365 60.320 59.018 -0.105 0.000 1.721 758 C CB -1.367 26.268 27.740 -0.175 0.000 2.043 758 C HN 0.539 nan 8.230 nan 0.000 0.472 759 H N 0.116 118.936 119.070 -0.418 0.000 2.265 759 H HA -0.227 4.329 4.556 0.001 0.000 0.295 759 H C 2.325 177.601 175.328 -0.087 0.000 1.084 759 H CA 2.192 58.049 56.048 -0.318 0.000 1.261 759 H CB -0.212 29.333 29.762 -0.362 0.000 1.360 759 H HN 0.378 nan 8.280 nan 0.000 0.487 760 M N 0.169 119.775 119.600 0.011 0.000 2.089 760 M HA -0.254 4.227 4.480 0.001 0.000 0.257 760 M C 2.536 178.836 176.300 0.001 0.000 1.071 760 M CA 1.561 56.835 55.300 -0.044 0.000 1.096 760 M CB -0.345 32.211 32.600 -0.073 0.000 1.330 760 M HN 0.344 nan 8.290 nan 0.000 0.403 761 L N -0.898 120.327 121.223 0.005 0.000 2.017 761 L HA -0.180 4.161 4.340 0.001 0.000 0.208 761 L C 2.565 179.449 176.870 0.024 0.000 1.073 761 L CA 0.868 55.708 54.840 0.000 0.000 0.745 761 L CB -0.709 41.352 42.059 0.004 0.000 0.894 761 L HN 0.129 nan 8.230 nan 0.000 0.432 762 V N -0.385 119.578 119.914 0.081 0.000 2.295 762 V HA -0.333 3.787 4.120 0.001 0.000 0.246 762 V C 2.561 178.715 176.094 0.101 0.000 1.049 762 V CA 1.829 64.194 62.300 0.109 0.000 1.024 762 V CB -0.201 31.747 31.823 0.208 0.000 0.648 762 V HN 0.457 nan 8.190 nan 0.000 0.447 763 Q N -0.044 119.849 119.800 0.155 0.000 2.234 763 Q HA -0.080 4.261 4.340 0.001 0.000 0.206 763 Q C 1.859 177.883 176.000 0.040 0.000 0.980 763 Q CA 1.760 57.637 55.803 0.124 0.000 0.869 763 Q CB -0.502 28.323 28.738 0.144 0.000 0.912 763 Q HN 0.689 nan 8.270 nan 0.000 0.436 764 A N -1.985 120.837 122.820 0.004 0.000 2.251 764 A HA 0.465 4.786 4.320 0.001 0.000 0.209 764 A C 1.364 178.913 177.584 -0.057 0.000 1.187 764 A CA 0.826 52.836 52.037 -0.045 0.000 0.823 764 A CB -0.151 18.792 19.000 -0.094 0.000 0.846 764 A HN 0.452 nan 8.150 nan 0.000 0.486 765 G N -1.925 106.861 108.800 -0.024 0.000 2.284 765 G HA2 0.160 4.121 3.960 0.001 0.000 0.201 765 G HA3 0.160 4.121 3.960 0.001 0.000 0.201 765 G C 0.526 175.417 174.900 -0.014 0.000 0.998 765 G CA -0.051 45.037 45.100 -0.020 0.000 0.651 765 G HN 1.542 nan 8.290 nan 0.000 0.489 766 A N 0.569 123.376 122.820 -0.023 0.000 2.567 766 A HA 0.395 4.715 4.320 0.001 0.000 0.240 766 A C 0.679 178.268 177.584 0.008 0.000 1.053 766 A CA 0.726 52.758 52.037 -0.008 0.000 0.755 766 A CB 0.082 19.080 19.000 -0.003 0.000 0.978 766 A HN 0.612 nan 8.150 nan 0.000 0.507 767 N N 2.710 121.418 118.700 0.013 0.000 2.399 767 N HA 0.024 4.765 4.740 0.001 0.000 0.259 767 N C 0.851 176.360 175.510 -0.002 0.000 1.160 767 N CA -0.003 53.055 53.050 0.013 0.000 0.946 767 N CB 0.373 38.875 38.487 0.026 0.000 1.156 767 N HN 0.685 nan 8.380 nan 0.000 0.489 768 I N 2.068 122.635 120.570 -0.006 0.000 2.953 768 I HA -0.190 3.981 4.170 0.001 0.000 0.271 768 I C 0.096 176.190 176.117 -0.038 0.000 1.286 768 I CA 1.095 62.383 61.300 -0.020 0.000 1.449 768 I CB 0.223 38.212 38.000 -0.017 0.000 1.086 768 I HN 0.430 nan 8.210 nan 0.000 0.483 769 D N 0.178 120.567 120.400 -0.020 0.000 2.535 769 D HA 0.111 4.752 4.640 0.001 0.000 0.229 769 D C 0.312 176.623 176.300 0.018 0.000 1.238 769 D CA 0.095 54.089 54.000 -0.009 0.000 0.824 769 D CB 0.359 41.161 40.800 0.003 0.000 1.045 769 D HN 0.187 nan 8.370 nan 0.000 0.500 770 T N 0.376 114.945 114.554 0.025 0.000 2.937 770 T HA 0.061 4.412 4.350 0.001 0.000 0.316 770 T C 0.620 175.434 174.700 0.190 0.000 1.079 770 T CA -0.071 62.089 62.100 0.100 0.000 1.131 770 T CB 1.065 70.013 68.868 0.134 0.000 1.000 770 T HN 0.077 nan 8.240 nan 0.000 0.549 771 C N 3.220 122.616 119.300 0.160 0.000 2.355 771 C HA 0.642 5.103 4.460 0.001 0.000 0.332 771 C C 1.340 176.364 174.990 0.056 0.000 1.255 771 C CA -0.773 58.328 59.018 0.139 0.000 1.792 771 C CB 0.664 28.445 27.740 0.069 0.000 2.300 771 C HN 1.130 nan 8.230 nan 0.000 0.515 772 S N 2.372 118.036 115.700 -0.060 0.000 2.634 772 S HA 0.190 4.661 4.470 0.001 0.000 0.261 772 S C 0.788 175.330 174.600 -0.097 0.000 1.271 772 S CA -0.187 57.877 58.200 -0.225 0.000 0.985 772 S CB 0.469 63.451 63.200 -0.364 0.000 0.968 772 S HN 0.731 nan 8.310 nan 0.000 0.568 773 E N 1.035 121.178 120.200 -0.096 0.000 2.160 773 E HA -0.129 4.222 4.350 0.001 0.000 0.195 773 E C 0.758 177.333 176.600 -0.042 0.000 0.991 773 E CA 1.584 57.952 56.400 -0.054 0.000 0.810 773 E CB -0.272 29.397 29.700 -0.050 0.000 0.742 773 E HN 0.802 nan 8.360 nan 0.000 0.466 774 D N 0.146 120.514 120.400 -0.053 0.000 2.587 774 D HA -0.003 4.637 4.640 0.001 0.000 0.233 774 D C -0.695 175.588 176.300 -0.029 0.000 1.213 774 D CA -0.282 53.695 54.000 -0.038 0.000 0.827 774 D CB -0.246 40.529 40.800 -0.041 0.000 1.006 774 D HN 0.002 nan 8.370 nan 0.000 0.490 775 Q N 0.366 120.153 119.800 -0.020 0.000 2.448 775 Q HA -0.229 4.112 4.340 0.001 0.000 0.356 775 Q C -0.754 175.254 176.000 0.015 0.000 1.430 775 Q CA 0.797 56.600 55.803 0.001 0.000 1.011 775 Q CB -1.204 27.533 28.738 -0.001 0.000 1.203 775 Q HN 0.450 nan 8.270 nan 0.000 0.351 776 R N 0.202 120.725 120.500 0.038 0.000 2.621 776 R HA 0.561 4.902 4.340 0.001 0.000 0.284 776 R C -0.197 176.231 176.300 0.214 0.000 0.998 776 R CA -0.471 55.678 56.100 0.080 0.000 0.895 776 R CB 1.670 32.002 30.300 0.053 0.000 1.195 776 R HN 0.328 nan 8.270 nan 0.000 0.450 777 T N -1.020 113.623 114.554 0.149 0.000 2.934 777 T HA 0.298 4.649 4.350 0.001 0.000 0.283 777 T C -2.010 172.705 174.700 0.026 0.000 1.005 777 T CA -2.069 60.094 62.100 0.104 0.000 1.041 777 T CB 1.761 70.651 68.868 0.037 0.000 1.042 777 T HN 0.170 nan 8.240 nan 0.000 0.505 778 P HA -0.071 nan 4.420 nan 0.000 0.218 778 P C 1.632 178.909 177.300 -0.038 0.000 1.148 778 P CA 0.276 63.258 63.100 -0.196 0.000 0.822 778 P CB -0.021 31.515 31.700 -0.274 0.000 0.784 779 L N -1.303 119.905 121.223 -0.025 0.000 2.012 779 L HA -0.166 4.175 4.340 0.001 0.000 0.210 779 L C 2.279 179.158 176.870 0.017 0.000 1.073 779 L CA 1.990 56.831 54.840 0.001 0.000 0.748 779 L CB -1.229 40.832 42.059 0.002 0.000 0.891 779 L HN -0.084 nan 8.230 nan 0.000 0.431 780 M N -1.050 118.566 119.600 0.027 0.000 2.080 780 M HA -0.254 4.227 4.480 0.001 0.000 0.260 780 M C 2.192 178.513 176.300 0.035 0.000 1.068 780 M CA 1.927 57.245 55.300 0.030 0.000 1.109 780 M CB -0.418 32.204 32.600 0.036 0.000 1.342 780 M HN 0.183 nan 8.290 nan 0.000 0.405 781 E N 0.379 120.616 120.200 0.061 0.000 2.070 781 E HA -0.179 4.172 4.350 0.001 0.000 0.197 781 E C 1.938 178.577 176.600 0.066 0.000 1.004 781 E CA 1.944 58.388 56.400 0.073 0.000 0.805 781 E CB -0.238 29.532 29.700 0.116 0.000 0.744 781 E HN 0.486 nan 8.360 nan 0.000 0.451 782 A N 0.259 123.118 122.820 0.065 0.000 1.930 782 A HA 0.009 4.330 4.320 0.001 0.000 0.217 782 A C 2.290 179.882 177.584 0.013 0.000 1.175 782 A CA 1.740 53.830 52.037 0.088 0.000 0.627 782 A CB -0.731 18.308 19.000 0.064 0.000 0.815 782 A HN 0.320 nan 8.150 nan 0.000 0.443 783 A N -0.079 122.741 122.820 -0.001 0.000 1.832 783 A HA -0.183 4.138 4.320 0.001 0.000 0.214 783 A C 1.963 179.535 177.584 -0.020 0.000 1.200 783 A CA 1.768 53.796 52.037 -0.015 0.000 0.610 783 A CB -0.816 18.190 19.000 0.009 0.000 0.842 783 A HN 0.587 nan 8.150 nan 0.000 0.444 784 E N -0.068 120.134 120.200 0.003 0.000 2.233 784 E HA -0.203 4.148 4.350 0.001 0.000 0.199 784 E C 0.648 177.257 176.600 0.014 0.000 1.004 784 E CA 1.342 57.759 56.400 0.027 0.000 0.819 784 E CB -0.115 29.577 29.700 -0.014 0.000 0.738 784 E HN 0.562 nan 8.360 nan 0.000 0.478 785 N N 0.796 119.409 118.700 -0.146 0.000 2.279 785 N HA -0.024 4.716 4.740 0.001 0.000 0.226 785 N C -0.249 174.799 175.510 -0.770 0.000 1.126 785 N CA 0.107 52.946 53.050 -0.352 0.000 0.846 785 N CB 0.388 38.696 38.487 -0.298 0.000 1.050 785 N HN 0.147 nan 8.380 nan 0.000 0.502 786 N N 1.438 119.658 118.700 -0.801 0.000 2.710 786 N HA -0.224 4.517 4.740 0.001 0.000 0.249 786 N C -1.192 174.033 175.510 -0.475 0.000 1.059 786 N CA 0.627 53.147 53.050 -0.884 0.000 0.720 786 N CB -1.470 36.264 38.487 -1.256 0.000 0.983 786 N HN 0.338 nan 8.380 nan 0.000 0.544 787 H N 0.512 119.464 119.070 -0.196 0.000 2.726 787 H HA 0.137 4.694 4.556 0.001 0.000 0.244 787 H C 1.364 176.617 175.328 -0.125 0.000 1.669 787 H CA -0.499 55.470 56.048 -0.132 0.000 1.293 787 H CB 0.293 29.999 29.762 -0.094 0.000 1.640 787 H HN 0.216 nan 8.280 nan 0.000 0.553 788 L N 2.160 123.369 121.223 -0.024 0.000 1.971 788 L HA -0.216 4.124 4.340 0.001 0.000 0.215 788 L C 2.197 179.000 176.870 -0.112 0.000 1.072 788 L CA 1.926 56.719 54.840 -0.079 0.000 0.758 788 L CB -0.269 41.755 42.059 -0.058 0.000 0.889 788 L HN 0.365 nan 8.230 nan 0.000 0.433 789 E N -0.559 119.600 120.200 -0.069 0.000 2.130 789 E HA -0.207 4.144 4.350 0.001 0.000 0.196 789 E C 2.087 178.655 176.600 -0.054 0.000 0.998 789 E CA 1.596 57.954 56.400 -0.071 0.000 0.806 789 E CB -0.422 29.246 29.700 -0.053 0.000 0.738 789 E HN 0.619 nan 8.360 nan 0.000 0.459 790 A N -0.460 122.337 122.820 -0.039 0.000 2.014 790 A HA -0.072 4.249 4.320 0.001 0.000 0.218 790 A C 2.369 179.956 177.584 0.005 0.000 1.163 790 A CA 1.149 53.185 52.037 -0.003 0.000 0.652 790 A CB -0.272 18.714 19.000 -0.024 0.000 0.808 790 A HN 0.177 nan 8.150 nan 0.000 0.449 791 V N 0.105 119.978 119.914 -0.069 0.000 2.379 791 V HA -0.228 3.893 4.120 0.001 0.000 0.245 791 V C 2.415 178.360 176.094 -0.248 0.000 1.044 791 V CA 2.188 64.411 62.300 -0.129 0.000 1.036 791 V CB -0.580 31.143 31.823 -0.166 0.000 0.664 791 V HN 0.521 nan 8.190 nan 0.000 0.453 792 K N -0.794 119.370 120.400 -0.392 0.000 2.002 792 K HA -0.217 4.104 4.320 0.001 0.000 0.209 792 K C 2.187 178.688 176.600 -0.165 0.000 1.048 792 K CA 2.104 58.096 56.287 -0.491 0.000 0.930 792 K CB -0.469 31.779 32.500 -0.419 0.000 0.714 792 K HN 0.516 nan 8.250 nan 0.000 0.438 793 Y N 2.152 122.358 120.300 -0.157 0.000 2.030 793 Y HA -0.309 4.241 4.550 0.001 0.000 0.274 793 Y C 1.979 177.821 175.900 -0.097 0.000 1.153 793 Y CA 1.674 59.706 58.100 -0.114 0.000 1.115 793 Y CB -0.588 37.808 38.460 -0.107 0.000 0.969 793 Y HN -0.053 nan 8.280 nan 0.000 0.488 794 L N -0.229 120.975 121.223 -0.030 0.000 2.021 794 L HA -0.323 4.018 4.340 0.001 0.000 0.215 794 L C 2.565 179.334 176.870 -0.168 0.000 1.074 794 L CA 1.927 56.711 54.840 -0.093 0.000 0.760 794 L CB -0.713 41.355 42.059 0.016 0.000 0.889 794 L HN 0.387 nan 8.230 nan 0.000 0.433 795 I N 0.369 120.873 120.570 -0.110 0.000 2.133 795 I HA -0.246 3.924 4.170 0.001 0.000 0.238 795 I C 2.283 178.355 176.117 -0.076 0.000 1.074 795 I CA 1.497 62.775 61.300 -0.037 0.000 1.342 795 I CB -0.360 37.700 38.000 0.101 0.000 1.053 795 I HN 0.180 nan 8.210 nan 0.000 0.404 796 K N 0.997 121.338 120.400 -0.098 0.000 3.358 796 K HA 0.464 4.784 4.320 0.001 0.000 0.297 796 K C 0.460 176.888 176.600 -0.286 0.000 1.064 796 K CA 0.839 57.053 56.287 -0.122 0.000 1.144 796 K CB -0.904 31.558 32.500 -0.062 0.000 1.289 796 K HN 0.575 nan 8.250 nan 0.000 0.372 797 A N -1.741 120.900 122.820 -0.297 0.000 2.584 797 A HA 0.527 4.848 4.320 0.001 0.000 0.220 797 A C 1.418 178.880 177.584 -0.203 0.000 1.182 797 A CA 0.798 52.619 52.037 -0.361 0.000 1.043 797 A CB -0.328 18.227 19.000 -0.741 0.000 1.164 797 A HN 1.690 nan 8.150 nan 0.000 0.506 798 G N -0.684 108.035 108.800 -0.135 0.000 2.195 798 G HA2 0.200 4.161 3.960 0.001 0.000 0.224 798 G HA3 0.200 4.161 3.960 0.001 0.000 0.224 798 G C 0.709 175.574 174.900 -0.060 0.000 0.990 798 G CA 0.442 45.494 45.100 -0.079 0.000 0.639 798 G HN 2.021 nan 8.290 nan 0.000 0.514 799 A N 1.065 123.842 122.820 -0.072 0.000 2.580 799 A HA 0.420 4.741 4.320 0.001 0.000 0.244 799 A C 0.953 178.525 177.584 -0.020 0.000 1.045 799 A CA 0.483 52.494 52.037 -0.043 0.000 0.761 799 A CB 0.046 19.021 19.000 -0.042 0.000 0.962 799 A HN 0.986 nan 8.150 nan 0.000 0.512 800 L N 3.506 124.723 121.223 -0.011 0.000 2.455 800 L HA 0.075 4.416 4.340 0.001 0.000 0.272 800 L C 0.993 177.868 176.870 0.009 0.000 1.174 800 L CA -0.059 54.782 54.840 0.001 0.000 0.869 800 L CB 1.128 43.190 42.059 0.005 0.000 1.130 800 L HN 0.615 nan 8.230 nan 0.000 0.474 801 V N 1.427 121.350 119.914 0.016 0.000 3.635 801 V HA -0.015 4.106 4.120 0.001 0.000 0.266 801 V C 0.662 176.777 176.094 0.034 0.000 1.316 801 V CA 0.450 62.765 62.300 0.026 0.000 1.060 801 V CB 0.270 32.109 31.823 0.028 0.000 0.820 801 V HN 0.877 nan 8.190 nan 0.000 0.447 802 D N -0.508 119.912 120.400 0.033 0.000 2.491 802 D HA 0.168 4.808 4.640 0.001 0.000 0.228 802 D C -2.331 173.992 176.300 0.038 0.000 1.183 802 D CA -1.641 52.385 54.000 0.043 0.000 0.827 802 D CB -0.561 40.264 40.800 0.041 0.000 0.989 802 D HN 0.248 nan 8.370 nan 0.000 0.494 803 P HA 0.029 nan 4.420 nan 0.000 0.264 803 P C 0.181 177.496 177.300 0.025 0.000 1.183 803 P CA 0.302 63.418 63.100 0.028 0.000 0.763 803 P CB 0.783 32.500 31.700 0.029 0.000 0.807 804 K N 2.353 122.761 120.400 0.014 0.000 2.138 804 K HA 0.206 4.527 4.320 0.001 0.000 0.263 804 K C 0.247 176.838 176.600 -0.015 0.000 0.965 804 K CA -0.713 55.572 56.287 -0.004 0.000 0.868 804 K CB 1.265 33.760 32.500 -0.008 0.000 1.083 804 K HN 0.449 nan 8.250 nan 0.000 0.443 805 D N 1.033 121.409 120.400 -0.040 0.000 2.192 805 D HA -0.075 4.566 4.640 0.001 0.000 0.238 805 D C 0.902 177.180 176.300 -0.036 0.000 1.348 805 D CA 0.586 54.559 54.000 -0.044 0.000 0.938 805 D CB 0.562 41.314 40.800 -0.081 0.000 1.256 805 D HN 0.558 nan 8.370 nan 0.000 0.529 806 A N -0.434 122.364 122.820 -0.037 0.000 2.123 806 A HA -0.032 4.288 4.320 0.001 0.000 0.214 806 A C 1.193 178.756 177.584 -0.034 0.000 1.152 806 A CA 0.989 53.009 52.037 -0.029 0.000 0.728 806 A CB -0.334 18.650 19.000 -0.027 0.000 0.814 806 A HN 0.622 nan 8.150 nan 0.000 0.464 807 E N -1.509 118.662 120.200 -0.048 0.000 2.569 807 E HA 0.403 4.754 4.350 0.001 0.000 0.205 807 E C 0.747 177.309 176.600 -0.064 0.000 1.006 807 E CA 0.146 56.517 56.400 -0.049 0.000 0.985 807 E CB -0.161 29.512 29.700 -0.045 0.000 1.060 807 E HN 0.610 nan 8.360 nan 0.000 0.460 808 G N 1.088 109.845 108.800 -0.073 0.000 2.143 808 G HA2 -0.273 3.687 3.960 0.001 0.000 0.249 808 G HA3 -0.273 3.687 3.960 0.001 0.000 0.249 808 G C 0.131 174.901 174.900 -0.216 0.000 0.981 808 G CA 0.270 45.312 45.100 -0.096 0.000 0.665 808 G HN 0.292 nan 8.290 nan 0.000 0.528 809 S N 0.566 116.121 115.700 -0.241 0.000 2.554 809 S HA 0.728 5.199 4.470 0.001 0.000 0.278 809 S C 0.669 175.180 174.600 -0.148 0.000 1.242 809 S CA 0.228 58.181 58.200 -0.412 0.000 1.051 809 S CB 1.703 64.718 63.200 -0.308 0.000 0.986 809 S HN 1.075 nan 8.310 nan 0.000 0.502 810 T N -1.692 112.895 114.554 0.054 0.000 2.923 810 T HA 0.242 4.593 4.350 0.001 0.000 0.281 810 T C 1.795 176.570 174.700 0.125 0.000 0.995 810 T CA -0.529 61.653 62.100 0.137 0.000 0.985 810 T CB 0.287 69.282 68.868 0.212 0.000 1.114 810 T HN 0.776 nan 8.240 nan 0.000 0.548 811 C N 0.606 119.951 119.300 0.076 0.000 2.403 811 C HA -0.048 4.412 4.460 0.001 0.000 0.279 811 C C 2.490 177.510 174.990 0.050 0.000 1.269 811 C CA 0.622 59.669 59.018 0.048 0.000 1.774 811 C CB -2.157 25.606 27.740 0.038 0.000 1.993 811 C HN 0.808 nan 8.230 nan 0.000 0.496 812 L N 1.304 122.568 121.223 0.068 0.000 2.046 812 L HA -0.082 4.259 4.340 0.001 0.000 0.208 812 L C 2.632 179.494 176.870 -0.014 0.000 1.077 812 L CA 2.077 56.927 54.840 0.017 0.000 0.747 812 L CB -1.113 40.940 42.059 -0.009 0.000 0.896 812 L HN 0.377 nan 8.230 nan 0.000 0.432 813 H N -0.874 118.185 119.070 -0.019 0.000 2.270 813 H HA -0.111 4.446 4.556 0.002 0.000 0.299 813 H C 2.207 177.408 175.328 -0.211 0.000 1.077 813 H CA 2.256 58.259 56.048 -0.075 0.000 1.294 813 H CB -0.382 29.315 29.762 -0.107 0.000 1.371 813 H HN 0.247 nan 8.280 nan 0.000 0.491 814 L N -0.154 121.035 121.223 -0.057 0.000 2.013 814 L HA -0.256 4.085 4.340 0.001 0.000 0.212 814 L C 2.729 179.525 176.870 -0.124 0.000 1.073 814 L CA 1.261 56.011 54.840 -0.150 0.000 0.753 814 L CB -0.774 41.232 42.059 -0.089 0.000 0.890 814 L HN 0.364 nan 8.230 nan 0.000 0.432 815 A N -0.130 122.664 122.820 -0.043 0.000 1.933 815 A HA -0.111 4.210 4.320 0.001 0.000 0.218 815 A C 2.532 180.054 177.584 -0.104 0.000 1.175 815 A CA 1.698 53.734 52.037 -0.001 0.000 0.628 815 A CB -0.599 18.427 19.000 0.043 0.000 0.814 815 A HN 0.427 nan 8.150 nan 0.000 0.444 816 A N -0.068 122.702 122.820 -0.083 0.000 1.873 816 A HA -0.144 4.176 4.320 0.001 0.000 0.215 816 A C 2.121 179.666 177.584 -0.065 0.000 1.186 816 A CA 1.883 53.888 52.037 -0.053 0.000 0.616 816 A CB -0.502 18.512 19.000 0.022 0.000 0.823 816 A HN 0.533 nan 8.150 nan 0.000 0.442 817 K N -0.363 119.956 120.400 -0.136 0.000 2.160 817 K HA -0.174 4.147 4.320 0.001 0.000 0.206 817 K C 1.267 177.633 176.600 -0.390 0.000 1.047 817 K CA 1.563 57.696 56.287 -0.256 0.000 0.930 817 K CB -0.052 32.080 32.500 -0.613 0.000 0.720 817 K HN 0.270 nan 8.250 nan 0.000 0.450 818 K N -0.732 119.415 120.400 -0.423 0.000 2.374 818 K HA 0.049 4.370 4.320 0.001 0.000 0.196 818 K C 0.546 176.632 176.600 -0.857 0.000 1.023 818 K CA 0.731 56.677 56.287 -0.568 0.000 1.103 818 K CB 0.826 32.937 32.500 -0.648 0.000 0.848 818 K HN 0.434 nan 8.250 nan 0.000 0.528 819 G N 2.907 111.217 108.800 -0.816 0.000 2.273 819 G HA2 -0.221 3.740 3.960 0.001 0.000 0.280 819 G HA3 -0.221 3.740 3.960 0.001 0.000 0.280 819 G C -0.394 174.223 174.900 -0.471 0.000 1.047 819 G CA 0.050 44.585 45.100 -0.942 0.000 0.869 819 G HN 0.392 nan 8.290 nan 0.000 0.502 820 H N -0.696 118.271 119.070 -0.171 0.000 2.969 820 H HA 0.246 4.803 4.556 0.001 0.000 0.269 820 H C 1.151 176.482 175.328 0.004 0.000 1.223 820 H CA -0.460 55.544 56.048 -0.072 0.000 1.400 820 H CB 0.224 29.936 29.762 -0.083 0.000 1.500 820 H HN 0.393 nan 8.280 nan 0.000 0.486 821 Y N 3.665 123.985 120.300 0.033 0.000 2.053 821 Y HA -0.355 4.196 4.550 0.001 0.000 0.277 821 Y C 2.396 178.324 175.900 0.047 0.000 1.159 821 Y CA 2.407 60.524 58.100 0.028 0.000 1.125 821 Y CB 0.170 38.644 38.460 0.024 0.000 0.969 821 Y HN 0.454 nan 8.280 nan 0.000 0.492 822 E N -1.035 119.280 120.200 0.192 0.000 2.070 822 E HA -0.219 4.132 4.350 0.001 0.000 0.197 822 E C 2.348 178.980 176.600 0.053 0.000 1.004 822 E CA 1.404 57.867 56.400 0.106 0.000 0.805 822 E CB -1.202 28.563 29.700 0.109 0.000 0.744 822 E HN 0.460 nan 8.360 nan 0.000 0.451 823 V N 0.606 120.547 119.914 0.045 0.000 2.295 823 V HA -0.232 3.888 4.120 0.001 0.000 0.246 823 V C 2.482 178.600 176.094 0.039 0.000 1.049 823 V CA 1.827 64.148 62.300 0.035 0.000 1.024 823 V CB -0.618 31.215 31.823 0.016 0.000 0.648 823 V HN 0.302 nan 8.190 nan 0.000 0.447 824 V N -0.611 119.300 119.914 -0.006 0.000 2.392 824 V HA -0.319 3.802 4.120 0.001 0.000 0.249 824 V C 2.464 178.506 176.094 -0.087 0.000 1.059 824 V CA 1.970 64.238 62.300 -0.052 0.000 1.051 824 V CB -0.631 31.135 31.823 -0.095 0.000 0.658 824 V HN 0.582 nan 8.190 nan 0.000 0.455 825 Q N -1.189 118.527 119.800 -0.140 0.000 1.993 825 Q HA -0.252 4.089 4.340 0.001 0.000 0.202 825 Q C 2.237 178.220 176.000 -0.028 0.000 0.984 825 Q CA 2.422 58.139 55.803 -0.144 0.000 0.837 825 Q CB -0.283 28.358 28.738 -0.162 0.000 0.902 825 Q HN 0.778 nan 8.270 nan 0.000 0.423 826 Y N 0.985 121.243 120.300 -0.069 0.000 2.181 826 Y HA -0.203 4.348 4.550 0.001 0.000 0.288 826 Y C 1.941 177.816 175.900 -0.041 0.000 1.146 826 Y CA 1.189 59.263 58.100 -0.042 0.000 1.164 826 Y CB -0.031 38.413 38.460 -0.026 0.000 0.982 826 Y HN 0.062 nan 8.280 nan 0.000 0.515 827 L N -0.441 120.900 121.223 0.197 0.000 2.265 827 L HA -0.233 4.108 4.340 0.001 0.000 0.215 827 L C 2.136 179.009 176.870 0.006 0.000 1.117 827 L CA 0.792 55.703 54.840 0.119 0.000 0.782 827 L CB -0.416 41.691 42.059 0.081 0.000 0.914 827 L HN 0.356 nan 8.230 nan 0.000 0.441 828 L N -1.183 120.018 121.223 -0.038 0.000 2.084 828 L HA -0.087 4.253 4.340 0.001 0.000 0.202 828 L C 2.738 179.550 176.870 -0.097 0.000 1.074 828 L CA 1.212 56.014 54.840 -0.064 0.000 0.757 828 L CB -0.372 41.644 42.059 -0.073 0.000 0.918 828 L HN 0.371 nan 8.230 nan 0.000 0.444 829 S N 0.192 115.805 115.700 -0.145 0.000 2.315 829 S HA -0.103 4.368 4.470 0.001 0.000 0.196 829 S C 1.571 176.022 174.600 -0.248 0.000 1.045 829 S CA 0.925 59.019 58.200 -0.177 0.000 1.055 829 S CB -0.755 62.335 63.200 -0.183 0.000 0.963 829 S HN 0.245 nan 8.310 nan 0.000 0.439 830 N N 2.246 120.672 118.700 -0.457 0.000 2.430 830 N HA 0.058 4.798 4.740 0.001 0.000 0.186 830 N C 1.494 176.791 175.510 -0.355 0.000 1.032 830 N CA 1.112 53.839 53.050 -0.538 0.000 0.893 830 N CB -0.724 37.120 38.487 -1.072 0.000 0.957 830 N HN 0.689 nan 8.380 nan 0.000 0.442 831 G N -0.726 107.919 108.800 -0.258 0.000 2.838 831 G HA2 -0.084 3.877 3.960 0.001 0.000 0.210 831 G HA3 -0.084 3.877 3.960 0.001 0.000 0.210 831 G C -0.085 174.794 174.900 -0.035 0.000 1.153 831 G CA -0.188 44.888 45.100 -0.041 0.000 0.778 831 G HN 0.064 nan 8.290 nan 0.000 0.539 832 Q N -0.694 119.067 119.800 -0.066 0.000 2.437 832 Q HA -0.179 4.161 4.340 0.001 0.000 0.354 832 Q C 0.040 176.029 176.000 -0.017 0.000 1.402 832 Q CA 0.852 56.630 55.803 -0.042 0.000 1.020 832 Q CB -1.440 27.276 28.738 -0.037 0.000 1.220 832 Q HN 0.604 nan 8.270 nan 0.000 0.368 833 M N 0.056 119.647 119.600 -0.014 0.000 2.811 833 M HA 0.344 4.825 4.480 0.001 0.000 0.303 833 M C -0.307 175.994 176.300 0.001 0.000 1.227 833 M CA -0.751 54.551 55.300 0.003 0.000 0.874 833 M CB 1.339 33.946 32.600 0.013 0.000 1.681 833 M HN 0.107 nan 8.290 nan 0.000 0.500 834 D N 0.644 121.052 120.400 0.014 0.000 2.359 834 D HA 0.259 4.900 4.640 0.001 0.000 0.230 834 D C 0.853 177.156 176.300 0.005 0.000 1.118 834 D CA -0.395 53.613 54.000 0.014 0.000 0.844 834 D CB 1.106 41.925 40.800 0.031 0.000 1.059 834 D HN 0.380 nan 8.370 nan 0.000 0.493 835 V N 1.948 121.859 119.914 -0.005 0.000 2.913 835 V HA -0.038 4.083 4.120 0.001 0.000 0.260 835 V C 1.054 177.143 176.094 -0.008 0.000 1.098 835 V CA 0.999 63.288 62.300 -0.017 0.000 1.121 835 V CB -0.509 31.306 31.823 -0.014 0.000 0.714 835 V HN 0.505 nan 8.190 nan 0.000 0.487 836 N N -0.331 118.377 118.700 0.015 0.000 2.214 836 N HA 0.162 4.903 4.740 0.001 0.000 0.214 836 N C 0.410 175.962 175.510 0.070 0.000 1.132 836 N CA 0.204 53.276 53.050 0.036 0.000 0.856 836 N CB 0.591 39.099 38.487 0.035 0.000 1.020 836 N HN 0.562 nan 8.380 nan 0.000 0.509 837 C N 2.119 121.464 119.300 0.076 0.000 2.596 837 C HA 0.043 4.504 4.460 0.001 0.000 0.414 837 C C 0.402 175.555 174.990 0.271 0.000 1.396 837 C CA 0.048 59.162 59.018 0.160 0.000 1.698 837 C CB -0.913 26.943 27.740 0.193 0.000 2.572 837 C HN 0.358 nan 8.230 nan 0.000 0.604 838 Q N 4.198 124.159 119.800 0.268 0.000 2.316 838 Q HA 0.362 4.703 4.340 0.001 0.000 0.264 838 Q C -0.101 176.054 176.000 0.259 0.000 0.987 838 Q CA -0.612 55.381 55.803 0.316 0.000 0.852 838 Q CB 1.806 30.663 28.738 0.198 0.000 1.287 838 Q HN 0.849 nan 8.270 nan 0.000 0.448 839 D N 1.011 121.566 120.400 0.257 0.000 2.348 839 D HA -0.028 4.613 4.640 0.001 0.000 0.272 839 D C 0.136 176.463 176.300 0.045 0.000 1.237 839 D CA -0.175 53.823 54.000 -0.003 0.000 1.042 839 D CB 0.406 41.140 40.800 -0.111 0.000 1.117 839 D HN 0.290 nan 8.370 nan 0.000 0.548 840 D N -1.353 119.045 120.400 -0.003 0.000 2.178 840 D HA 0.020 4.661 4.640 0.001 0.000 0.202 840 D C 1.962 178.251 176.300 -0.018 0.000 0.974 840 D CA 1.564 55.559 54.000 -0.009 0.000 0.841 840 D CB -0.598 40.185 40.800 -0.028 0.000 0.953 840 D HN 0.623 nan 8.370 nan 0.000 0.478 841 G N -1.074 107.686 108.800 -0.066 0.000 2.920 841 G HA2 0.274 4.234 3.960 0.001 0.000 0.208 841 G HA3 0.274 4.234 3.960 0.001 0.000 0.208 841 G C 1.244 176.150 174.900 0.012 0.000 1.159 841 G CA 0.534 45.550 45.100 -0.140 0.000 0.784 841 G HN 0.444 nan 8.290 nan 0.000 0.535 842 G N -1.623 107.245 108.800 0.113 0.000 2.213 842 G HA2 -0.248 3.713 3.960 0.001 0.000 0.236 842 G HA3 -0.248 3.713 3.960 0.001 0.000 0.236 842 G C 0.248 175.356 174.900 0.346 0.000 0.991 842 G CA -0.106 45.120 45.100 0.210 0.000 0.629 842 G HN 0.225 nan 8.290 nan 0.000 0.517 843 W N 2.505 123.799 121.300 -0.010 0.000 2.190 843 W HA 0.562 5.223 4.660 0.003 0.000 0.330 843 W C 1.231 177.836 176.519 0.145 0.000 1.299 843 W CA 0.370 57.672 57.345 -0.071 0.000 1.215 843 W CB 0.357 29.549 29.460 -0.447 0.000 1.147 843 W HN 0.425 nan 8.180 nan 0.000 0.563 844 T N 0.173 114.883 114.554 0.261 0.000 2.936 844 T HA 0.368 4.719 4.350 0.001 0.000 0.282 844 T C -1.964 172.861 174.700 0.207 0.000 1.003 844 T CA -2.026 60.205 62.100 0.218 0.000 1.005 844 T CB 1.879 70.802 68.868 0.092 0.000 1.097 844 T HN 0.015 nan 8.240 nan 0.000 0.532 845 P HA -0.064 nan 4.420 nan 0.000 0.219 845 P C 1.631 179.025 177.300 0.157 0.000 1.146 845 P CA 0.978 64.120 63.100 0.071 0.000 0.808 845 P CB -0.002 31.633 31.700 -0.108 0.000 0.779 846 M N -1.378 118.269 119.600 0.078 0.000 2.156 846 M HA -0.078 4.402 4.480 0.001 0.000 0.264 846 M C 1.741 178.054 176.300 0.021 0.000 1.067 846 M CA 1.706 57.044 55.300 0.063 0.000 1.131 846 M CB -0.355 32.265 32.600 0.033 0.000 1.368 846 M HN -0.170 nan 8.290 nan 0.000 0.416 847 I N -1.215 119.300 120.570 -0.090 0.000 2.493 847 I HA -0.278 3.893 4.170 0.001 0.000 0.254 847 I C 1.653 177.545 176.117 -0.375 0.000 1.160 847 I CA 1.291 62.350 61.300 -0.402 0.000 1.445 847 I CB -0.398 37.102 38.000 -0.832 0.000 1.086 847 I HN 0.488 nan 8.210 nan 0.000 0.433 848 W N 0.715 122.042 121.300 0.044 0.000 2.443 848 W HA -0.052 4.608 4.660 0.000 0.000 0.296 848 W C 2.705 179.382 176.519 0.264 0.000 1.202 848 W CA 0.958 58.456 57.345 0.254 0.000 1.312 848 W CB -0.084 29.553 29.460 0.296 0.000 1.120 848 W HN -0.007 nan 8.180 nan 0.000 0.536 849 A N -0.865 122.213 122.820 0.430 0.000 2.119 849 A HA -0.100 4.220 4.320 0.001 0.000 0.217 849 A C 1.749 179.494 177.584 0.268 0.000 1.153 849 A CA 1.921 54.193 52.037 0.390 0.000 0.692 849 A CB -0.858 18.311 19.000 0.281 0.000 0.799 849 A HN 0.201 nan 8.150 nan 0.000 0.458 850 T N -0.632 114.013 114.554 0.151 0.000 2.851 850 T HA -0.058 4.293 4.350 0.001 0.000 0.262 850 T C 1.911 176.637 174.700 0.043 0.000 1.043 850 T CA 1.468 63.609 62.100 0.069 0.000 1.140 850 T CB -0.107 68.768 68.868 0.012 0.000 0.872 850 T HN 0.656 nan 8.240 nan 0.000 0.446 851 E N 0.907 121.108 120.200 0.002 0.000 2.085 851 E HA -0.145 4.206 4.350 0.001 0.000 0.194 851 E C 0.669 177.193 176.600 -0.127 0.000 0.994 851 E CA 1.513 57.869 56.400 -0.072 0.000 0.801 851 E CB -0.345 29.317 29.700 -0.063 0.000 0.743 851 E HN 0.643 nan 8.360 nan 0.000 0.453 852 Y N 0.571 120.912 120.300 0.068 0.000 2.583 852 Y HA 0.325 4.876 4.550 0.001 0.000 0.294 852 Y C -0.108 175.549 175.900 -0.405 0.000 1.170 852 Y CA -0.022 58.008 58.100 -0.115 0.000 1.265 852 Y CB -0.048 38.374 38.460 -0.064 0.000 1.119 852 Y HN -0.094 nan 8.280 nan 0.000 0.522 853 K N 0.128 120.470 120.400 -0.097 0.000 3.071 853 K HA -0.232 4.089 4.320 0.001 0.000 0.262 853 K C -0.970 175.569 176.600 -0.103 0.000 0.977 853 K CA 0.470 56.708 56.287 -0.082 0.000 0.721 853 K CB -1.639 30.825 32.500 -0.061 0.000 1.293 853 K HN 0.486 nan 8.250 nan 0.000 0.475 854 H N 0.496 119.651 119.070 0.142 0.000 2.820 854 H HA 0.082 4.639 4.556 0.001 0.000 0.248 854 H C 1.747 177.137 175.328 0.104 0.000 1.714 854 H CA -0.240 55.878 56.048 0.116 0.000 1.334 854 H CB 0.153 29.986 29.762 0.119 0.000 1.693 854 H HN -0.043 nan 8.280 nan 0.000 0.548 855 V N 1.787 121.801 119.914 0.166 0.000 2.218 855 V HA -0.359 3.762 4.120 0.001 0.000 0.251 855 V C 1.874 178.048 176.094 0.133 0.000 1.057 855 V CA 2.178 64.550 62.300 0.121 0.000 1.022 855 V CB -0.073 31.798 31.823 0.079 0.000 0.645 855 V HN 0.642 nan 8.190 nan 0.000 0.451 856 D N -0.564 119.911 120.400 0.126 0.000 2.265 856 D HA -0.142 4.498 4.640 0.001 0.000 0.208 856 D C 1.948 178.417 176.300 0.282 0.000 0.977 856 D CA 1.074 55.157 54.000 0.138 0.000 0.871 856 D CB -0.029 40.768 40.800 -0.005 0.000 0.925 856 D HN 0.338 nan 8.370 nan 0.000 0.485 857 L N 0.438 121.823 121.223 0.271 0.000 2.156 857 L HA -0.095 4.245 4.340 0.001 0.000 0.208 857 L C 2.298 179.267 176.870 0.164 0.000 1.095 857 L CA 0.848 55.836 54.840 0.245 0.000 0.770 857 L CB -0.011 42.169 42.059 0.202 0.000 0.914 857 L HN -0.170 nan 8.230 nan 0.000 0.439 858 V N -0.698 119.310 119.914 0.156 0.000 2.548 858 V HA -0.233 3.888 4.120 0.001 0.000 0.249 858 V C 2.457 178.610 176.094 0.097 0.000 1.055 858 V CA 1.422 63.789 62.300 0.112 0.000 1.065 858 V CB -0.590 31.294 31.823 0.102 0.000 0.681 858 V HN 0.410 nan 8.190 nan 0.000 0.462 859 K N -0.168 120.302 120.400 0.117 0.000 2.002 859 K HA -0.182 4.139 4.320 0.001 0.000 0.209 859 K C 2.171 178.834 176.600 0.105 0.000 1.048 859 K CA 1.563 57.913 56.287 0.105 0.000 0.930 859 K CB -0.499 32.071 32.500 0.117 0.000 0.714 859 K HN 0.292 nan 8.250 nan 0.000 0.438 860 L N 1.789 123.100 121.223 0.147 0.000 2.012 860 L HA -0.168 4.173 4.340 0.001 0.000 0.210 860 L C 2.020 178.900 176.870 0.017 0.000 1.073 860 L CA 1.550 56.437 54.840 0.078 0.000 0.748 860 L CB -0.383 41.666 42.059 -0.017 0.000 0.891 860 L HN 0.134 nan 8.230 nan 0.000 0.431 861 L N -1.440 119.798 121.223 0.025 0.000 2.141 861 L HA -0.209 4.132 4.340 0.001 0.000 0.209 861 L C 2.482 179.363 176.870 0.018 0.000 1.094 861 L CA 0.922 55.769 54.840 0.011 0.000 0.763 861 L CB -0.487 41.586 42.059 0.024 0.000 0.908 861 L HN 0.358 nan 8.230 nan 0.000 0.437 862 L N -0.439 120.804 121.223 0.033 0.000 2.023 862 L HA -0.159 4.182 4.340 0.001 0.000 0.205 862 L C 2.851 179.735 176.870 0.024 0.000 1.073 862 L CA 1.532 56.390 54.840 0.030 0.000 0.745 862 L CB -0.520 41.562 42.059 0.038 0.000 0.900 862 L HN 0.372 nan 8.230 nan 0.000 0.435 863 S N -0.659 115.059 115.700 0.030 0.000 2.488 863 S HA -0.205 4.266 4.470 0.001 0.000 0.246 863 S C 1.455 176.061 174.600 0.010 0.000 0.992 863 S CA 1.161 59.376 58.200 0.025 0.000 0.963 863 S CB -0.216 63.007 63.200 0.038 0.000 0.754 863 S HN 0.358 nan 8.310 nan 0.000 0.519 864 K N -0.000 120.401 120.400 0.002 0.000 2.676 864 K HA 0.332 4.653 4.320 0.001 0.000 0.205 864 K C 0.693 177.289 176.600 -0.008 0.000 1.084 864 K CA 0.362 56.643 56.287 -0.010 0.000 1.057 864 K CB 0.699 33.183 32.500 -0.027 0.000 0.791 864 K HN 0.486 nan 8.250 nan 0.000 0.484 865 G N 0.646 109.446 108.800 0.000 0.000 2.205 865 G HA2 -0.196 3.765 3.960 0.001 0.000 0.180 865 G HA3 -0.196 3.765 3.960 0.001 0.000 0.180 865 G C 0.035 174.939 174.900 0.006 0.000 1.004 865 G CA -0.478 44.623 45.100 0.002 0.000 0.670 865 G HN 0.186 nan 8.290 nan 0.000 0.496 866 S N 1.050 116.756 115.700 0.009 0.000 2.546 866 S HA 0.352 4.823 4.470 0.001 0.000 0.290 866 S C 0.006 174.615 174.600 0.015 0.000 1.290 866 S CA 0.381 58.589 58.200 0.013 0.000 1.069 866 S CB 1.177 64.388 63.200 0.018 0.000 0.846 866 S HN 0.400 nan 8.310 nan 0.000 0.495 867 D N 2.867 123.276 120.400 0.016 0.000 2.479 867 D HA 0.130 4.771 4.640 0.001 0.000 0.218 867 D C 1.344 177.654 176.300 0.016 0.000 1.131 867 D CA -0.719 53.290 54.000 0.016 0.000 0.916 867 D CB -0.057 40.754 40.800 0.017 0.000 1.022 867 D HN 0.561 nan 8.370 nan 0.000 0.515 868 I N 0.421 121.000 120.570 0.015 0.000 2.953 868 I HA -0.148 4.023 4.170 0.001 0.000 0.271 868 I C 0.523 176.647 176.117 0.012 0.000 1.286 868 I CA 0.640 61.949 61.300 0.015 0.000 1.449 868 I CB -0.152 37.858 38.000 0.016 0.000 1.086 868 I HN 0.068 nan 8.210 nan 0.000 0.483 869 N N 1.386 120.092 118.700 0.010 0.000 2.412 869 N HA 0.167 4.907 4.740 0.001 0.000 0.184 869 N C 0.758 176.270 175.510 0.005 0.000 1.101 869 N CA 0.174 53.227 53.050 0.005 0.000 0.881 869 N CB 0.206 38.696 38.487 0.005 0.000 0.969 869 N HN 0.289 nan 8.380 nan 0.000 0.459 870 I N 2.398 122.976 120.570 0.012 0.000 2.826 870 I HA -0.115 4.056 4.170 0.001 0.000 0.295 870 I C 0.725 176.851 176.117 0.014 0.000 1.213 870 I CA 0.686 61.999 61.300 0.021 0.000 1.436 870 I CB 0.048 38.069 38.000 0.034 0.000 1.348 870 I HN -0.123 nan 8.210 nan 0.000 0.570 871 R N 4.876 125.386 120.500 0.018 0.000 2.360 871 R HA 0.226 4.567 4.340 0.001 0.000 0.318 871 R C -0.288 176.047 176.300 0.058 0.000 0.950 871 R CA -0.895 55.209 56.100 0.007 0.000 0.837 871 R CB 1.526 31.809 30.300 -0.027 0.000 1.165 871 R HN 0.583 nan 8.270 nan 0.000 0.458 872 D N 1.805 122.273 120.400 0.113 0.000 2.352 872 D HA -0.085 4.556 4.640 0.001 0.000 0.238 872 D C 0.512 176.903 176.300 0.152 0.000 1.286 872 D CA -0.293 53.846 54.000 0.232 0.000 0.923 872 D CB 0.595 41.691 40.800 0.494 0.000 1.146 872 D HN 0.224 nan 8.370 nan 0.000 0.471 873 N N -0.391 118.401 118.700 0.154 0.000 2.651 873 N HA -0.122 4.619 4.740 0.001 0.000 0.193 873 N C 0.107 175.644 175.510 0.045 0.000 1.149 873 N CA 0.593 53.689 53.050 0.077 0.000 0.933 873 N CB -0.059 38.461 38.487 0.055 0.000 0.974 873 N HN 0.564 nan 8.380 nan 0.000 0.448 874 E N 0.235 120.473 120.200 0.063 0.000 2.789 874 E HA 0.064 4.415 4.350 0.001 0.000 0.208 874 E C -0.488 176.047 176.600 -0.109 0.000 0.988 874 E CA -0.145 56.243 56.400 -0.020 0.000 1.092 874 E CB 0.560 30.280 29.700 0.034 0.000 1.066 874 E HN -0.009 nan 8.360 nan 0.000 0.465 875 E N 0.304 120.449 120.200 -0.092 0.000 3.286 875 E HA -0.158 4.193 4.350 0.001 0.000 0.292 875 E C -0.433 175.983 176.600 -0.306 0.000 0.928 875 E CA 0.476 56.775 56.400 -0.168 0.000 0.982 875 E CB -1.585 27.998 29.700 -0.196 0.000 1.500 875 E HN 0.356 nan 8.360 nan 0.000 0.441 876 N N 0.707 119.248 118.700 -0.265 0.000 2.498 876 N HA 0.411 5.152 4.740 0.001 0.000 0.287 876 N C 0.890 176.239 175.510 -0.268 0.000 1.097 876 N CA -0.110 52.642 53.050 -0.496 0.000 0.973 876 N CB 1.307 39.510 38.487 -0.472 0.000 1.153 876 N HN 0.282 nan 8.380 nan 0.000 0.472 877 I N -1.867 118.545 120.570 -0.264 0.000 3.062 877 I HA 0.307 4.478 4.170 0.001 0.000 0.316 877 I C 1.836 177.970 176.117 0.028 0.000 1.041 877 I CA -0.922 60.347 61.300 -0.052 0.000 1.069 877 I CB 1.202 39.197 38.000 -0.008 0.000 1.300 877 I HN 0.446 nan 8.210 nan 0.000 0.518 878 C N 1.841 121.164 119.300 0.039 0.000 2.391 878 C HA -0.184 4.277 4.460 0.001 0.000 0.276 878 C C 2.484 177.528 174.990 0.089 0.000 1.217 878 C CA 1.590 60.643 59.018 0.059 0.000 1.766 878 C CB -1.314 26.442 27.740 0.025 0.000 2.046 878 C HN 0.847 nan 8.230 nan 0.000 0.475 879 L N 0.501 121.770 121.223 0.077 0.000 2.079 879 L HA -0.128 4.213 4.340 0.001 0.000 0.210 879 L C 2.330 179.215 176.870 0.026 0.000 1.081 879 L CA 2.345 57.218 54.840 0.056 0.000 0.752 879 L CB -1.169 40.877 42.059 -0.022 0.000 0.896 879 L HN 0.463 nan 8.230 nan 0.000 0.433 880 H N -2.270 116.712 119.070 -0.147 0.000 2.387 880 H HA -0.196 4.361 4.556 0.001 0.000 0.299 880 H C 1.774 176.943 175.328 -0.265 0.000 1.099 880 H CA 2.550 58.439 56.048 -0.265 0.000 1.315 880 H CB -0.482 28.987 29.762 -0.489 0.000 1.380 880 H HN 0.478 nan 8.280 nan 0.000 0.513 881 W N -0.025 121.314 121.300 0.065 0.000 2.476 881 W HA 0.122 4.783 4.660 0.001 0.000 0.281 881 W C 2.709 179.261 176.519 0.056 0.000 1.230 881 W CA 0.660 58.005 57.345 -0.000 0.000 1.287 881 W CB -0.135 29.157 29.460 -0.281 0.000 1.108 881 W HN 0.116 nan 8.180 nan 0.000 0.567 882 A N 0.812 123.765 122.820 0.221 0.000 1.940 882 A HA -0.112 4.209 4.320 0.001 0.000 0.219 882 A C 2.052 179.727 177.584 0.152 0.000 1.176 882 A CA 2.308 54.441 52.037 0.158 0.000 0.631 882 A CB -1.117 17.962 19.000 0.132 0.000 0.814 882 A HN 0.201 nan 8.150 nan 0.000 0.446 883 A N -1.039 121.889 122.820 0.180 0.000 1.832 883 A HA 0.013 4.334 4.320 0.001 0.000 0.214 883 A C 2.039 179.711 177.584 0.145 0.000 1.200 883 A CA 1.481 53.618 52.037 0.166 0.000 0.610 883 A CB -0.922 18.200 19.000 0.203 0.000 0.842 883 A HN 0.646 nan 8.150 nan 0.000 0.444 884 F N 1.091 121.073 119.950 0.054 0.000 2.087 884 F HA -0.255 4.273 4.527 0.001 0.000 0.299 884 F C 2.806 178.672 175.800 0.110 0.000 1.100 884 F CA 2.170 60.227 58.000 0.095 0.000 1.226 884 F CB -0.328 38.785 39.000 0.188 0.000 0.983 884 F HN 0.256 nan 8.300 nan 0.000 0.479 885 S N -0.650 115.241 115.700 0.318 0.000 2.356 885 S HA -0.003 4.468 4.470 0.001 0.000 0.223 885 S C 1.848 176.457 174.600 0.016 0.000 1.032 885 S CA 2.053 60.350 58.200 0.163 0.000 1.005 885 S CB -0.807 62.492 63.200 0.165 0.000 0.867 885 S HN 0.983 nan 8.310 nan 0.000 0.449 886 G N -0.713 108.089 108.800 0.003 0.000 2.218 886 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 886 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 886 G C 0.456 175.327 174.900 -0.047 0.000 0.994 886 G CA 0.069 45.140 45.100 -0.049 0.000 0.637 886 G HN 0.906 nan 8.290 nan 0.000 0.505 887 C N 3.454 122.745 119.300 -0.015 0.000 2.595 887 C HA 0.487 4.947 4.460 0.001 0.000 0.374 887 C C 2.578 177.551 174.990 -0.029 0.000 1.250 887 C CA 0.250 59.260 59.018 -0.013 0.000 1.595 887 C CB -1.064 26.682 27.740 0.010 0.000 2.257 887 C HN 1.128 nan 8.230 nan 0.000 0.568 888 V N 3.134 123.014 119.914 -0.056 0.000 2.626 888 V HA -0.081 4.040 4.120 0.001 0.000 0.252 888 V C 1.880 177.955 176.094 -0.032 0.000 1.067 888 V CA 2.092 64.345 62.300 -0.078 0.000 1.081 888 V CB -0.525 31.241 31.823 -0.095 0.000 0.686 888 V HN 0.797 nan 8.190 nan 0.000 0.468 889 D N 0.583 120.977 120.400 -0.010 0.000 2.224 889 D HA 0.012 4.653 4.640 0.001 0.000 0.205 889 D C 2.106 178.421 176.300 0.025 0.000 0.965 889 D CA 1.621 55.627 54.000 0.009 0.000 0.852 889 D CB 0.203 41.012 40.800 0.014 0.000 0.947 889 D HN 0.524 nan 8.370 nan 0.000 0.494 890 I N 0.968 121.556 120.570 0.031 0.000 2.585 890 I HA -0.066 4.105 4.170 0.001 0.000 0.254 890 I C 2.525 178.675 176.117 0.055 0.000 1.129 890 I CA 0.250 61.580 61.300 0.049 0.000 1.455 890 I CB -0.009 38.025 38.000 0.056 0.000 1.111 890 I HN -0.131 nan 8.210 nan 0.000 0.433 891 A N 1.031 123.880 122.820 0.048 0.000 1.930 891 A HA -0.185 4.135 4.320 0.001 0.000 0.217 891 A C 2.388 180.027 177.584 0.092 0.000 1.175 891 A CA 1.975 54.064 52.037 0.088 0.000 0.627 891 A CB -0.907 18.115 19.000 0.037 0.000 0.815 891 A HN 0.419 nan 8.150 nan 0.000 0.443 892 E N 0.174 120.401 120.200 0.046 0.000 2.047 892 E HA -0.117 4.234 4.350 0.001 0.000 0.191 892 E C 1.872 178.498 176.600 0.044 0.000 0.987 892 E CA 1.346 57.771 56.400 0.041 0.000 0.799 892 E CB -0.807 28.902 29.700 0.016 0.000 0.752 892 E HN 0.658 nan 8.360 nan 0.000 0.449 893 I N 0.211 120.806 120.570 0.042 0.000 2.208 893 I HA -0.222 3.949 4.170 0.001 0.000 0.245 893 I C 2.662 178.805 176.117 0.042 0.000 1.097 893 I CA 1.167 62.491 61.300 0.041 0.000 1.363 893 I CB -0.084 37.944 38.000 0.045 0.000 1.051 893 I HN 0.254 nan 8.210 nan 0.000 0.413 894 L N -0.175 121.078 121.223 0.050 0.000 2.217 894 L HA -0.166 4.175 4.340 0.001 0.000 0.211 894 L C 2.366 179.256 176.870 0.033 0.000 1.107 894 L CA 0.903 55.769 54.840 0.044 0.000 0.783 894 L CB -0.345 41.746 42.059 0.053 0.000 0.919 894 L HN 0.295 nan 8.230 nan 0.000 0.442 895 L N -0.294 120.953 121.223 0.041 0.000 2.095 895 L HA -0.036 4.305 4.340 0.001 0.000 0.204 895 L C 2.667 179.549 176.870 0.018 0.000 1.080 895 L CA 0.802 55.657 54.840 0.024 0.000 0.759 895 L CB -0.537 41.550 42.059 0.046 0.000 0.914 895 L HN 0.175 nan 8.230 nan 0.000 0.439 896 A N -0.023 122.812 122.820 0.025 0.000 2.259 896 A HA 0.024 4.345 4.320 0.001 0.000 0.212 896 A C 1.822 179.417 177.584 0.018 0.000 1.178 896 A CA 1.301 53.351 52.037 0.020 0.000 0.734 896 A CB -0.526 18.488 19.000 0.022 0.000 0.774 896 A HN 0.381 nan 8.150 nan 0.000 0.481 897 A N -2.232 120.599 122.820 0.018 0.000 2.545 897 A HA 0.522 4.843 4.320 0.001 0.000 0.277 897 A C 1.192 178.783 177.584 0.011 0.000 1.301 897 A CA 1.190 53.237 52.037 0.016 0.000 0.935 897 A CB -0.849 18.164 19.000 0.021 0.000 1.093 897 A HN 1.544 nan 8.150 nan 0.000 0.519 898 K N -1.518 118.887 120.400 0.007 0.000 3.129 898 K HA -0.217 4.104 4.320 0.001 0.000 0.273 898 K C 0.282 176.881 176.600 -0.002 0.000 1.123 898 K CA 0.922 57.211 56.287 0.003 0.000 0.800 898 K CB -3.404 29.099 32.500 0.005 0.000 1.238 898 K HN 1.367 nan 8.250 nan 0.000 0.492 899 C N 2.138 121.433 119.300 -0.008 0.000 2.514 899 C HA 0.430 4.891 4.460 0.001 0.000 0.392 899 C C 0.433 175.397 174.990 -0.044 0.000 1.294 899 C CA -0.297 58.711 59.018 -0.017 0.000 1.957 899 C CB 0.108 27.840 27.740 -0.013 0.000 2.541 899 C HN 0.680 nan 8.230 nan 0.000 0.569 900 D N 3.991 124.371 120.400 -0.034 0.000 2.426 900 D HA -0.049 4.592 4.640 0.001 0.000 0.261 900 D C 0.937 177.152 176.300 -0.142 0.000 1.245 900 D CA 0.545 54.520 54.000 -0.043 0.000 0.917 900 D CB 0.544 41.344 40.800 0.000 0.000 1.123 900 D HN 0.716 nan 8.370 nan 0.000 0.508 901 L N 4.451 125.520 121.223 -0.257 0.000 2.610 901 L HA -0.074 4.267 4.340 0.001 0.000 0.232 901 L C 0.985 177.404 176.870 -0.751 0.000 1.149 901 L CA 0.617 55.122 54.840 -0.558 0.000 0.872 901 L CB -0.051 41.629 42.059 -0.631 0.000 0.992 901 L HN 0.490 nan 8.230 nan 0.000 0.447 902 H N -1.473 117.520 119.070 -0.129 0.000 2.785 902 H HA 0.311 4.868 4.556 0.001 0.000 0.268 902 H C 0.715 176.026 175.328 -0.028 0.000 1.153 902 H CA 0.008 56.006 56.048 -0.083 0.000 1.111 902 H CB 0.303 30.032 29.762 -0.057 0.000 1.633 902 H HN 0.180 nan 8.280 nan 0.000 0.576 903 A N 2.035 124.889 122.820 0.058 0.000 2.483 903 A HA 0.357 4.677 4.320 0.001 0.000 0.238 903 A C 0.746 178.441 177.584 0.186 0.000 1.070 903 A CA 0.073 52.172 52.037 0.103 0.000 0.770 903 A CB 0.222 19.283 19.000 0.102 0.000 1.008 903 A HN 0.200 nan 8.150 nan 0.000 0.497 904 V N 1.188 121.156 119.914 0.090 0.000 2.876 904 V HA 0.729 4.849 4.120 0.001 0.000 0.312 904 V C -0.414 175.623 176.094 -0.095 0.000 1.085 904 V CA -0.754 61.601 62.300 0.092 0.000 0.945 904 V CB 1.786 33.633 31.823 0.041 0.000 1.017 904 V HN 1.155 nan 8.190 nan 0.000 0.428 905 N N 2.702 121.308 118.700 -0.158 0.000 2.476 905 N HA 0.360 5.101 4.740 0.001 0.000 0.287 905 N C 0.639 176.027 175.510 -0.205 0.000 1.262 905 N CA -0.327 52.563 53.050 -0.266 0.000 0.980 905 N CB 0.376 38.652 38.487 -0.351 0.000 1.163 905 N HN 0.647 nan 8.380 nan 0.000 0.592 906 I N -0.659 119.739 120.570 -0.286 0.000 2.730 906 I HA -0.238 3.933 4.170 0.001 0.000 0.266 906 I C 0.800 176.703 176.117 -0.357 0.000 1.228 906 I CA 1.438 62.543 61.300 -0.324 0.000 1.445 906 I CB -0.565 37.202 38.000 -0.387 0.000 1.102 906 I HN 0.498 nan 8.210 nan 0.000 0.464 907 H N -0.820 118.211 119.070 -0.065 0.000 2.705 907 H HA 0.398 4.954 4.556 0.001 0.000 0.269 907 H C 1.840 177.112 175.328 -0.093 0.000 0.998 907 H CA 0.676 56.686 56.048 -0.063 0.000 1.193 907 H CB 0.354 30.083 29.762 -0.054 0.000 1.485 907 H HN 0.297 nan 8.280 nan 0.000 0.521 908 G N 1.298 110.081 108.800 -0.027 0.000 2.175 908 G HA2 -0.235 3.725 3.960 0.001 0.000 0.244 908 G HA3 -0.235 3.725 3.960 0.001 0.000 0.244 908 G C -0.281 174.513 174.900 -0.177 0.000 0.982 908 G CA 0.127 45.180 45.100 -0.079 0.000 0.641 908 G HN 0.297 nan 8.290 nan 0.000 0.527 909 D N 1.170 121.487 120.400 -0.139 0.000 2.382 909 D HA 0.545 5.186 4.640 0.001 0.000 0.245 909 D C 1.063 177.383 176.300 0.033 0.000 1.120 909 D CA 0.847 54.717 54.000 -0.217 0.000 0.890 909 D CB 1.454 42.242 40.800 -0.019 0.000 1.201 909 D HN 0.547 nan 8.370 nan 0.000 0.433 910 S N 1.245 116.994 115.700 0.081 0.000 2.768 910 S HA 0.521 4.992 4.470 0.001 0.000 0.300 910 S C -2.028 172.390 174.600 -0.304 0.000 1.122 910 S CA -1.163 57.034 58.200 -0.004 0.000 0.995 910 S CB 1.848 65.113 63.200 0.108 0.000 1.195 910 S HN 0.044 nan 8.310 nan 0.000 0.547 911 P HA -0.022 nan 4.420 nan 0.000 0.216 911 P C 1.677 178.903 177.300 -0.122 0.000 1.153 911 P CA 0.489 63.264 63.100 -0.542 0.000 0.848 911 P CB -0.040 31.142 31.700 -0.862 0.000 0.787 912 L N -1.222 119.903 121.223 -0.163 0.000 2.083 912 L HA -0.190 4.150 4.340 0.001 0.000 0.209 912 L C 2.291 179.178 176.870 0.028 0.000 1.083 912 L CA 1.973 56.856 54.840 0.072 0.000 0.752 912 L CB -1.327 40.706 42.059 -0.043 0.000 0.899 912 L HN 0.108 nan 8.230 nan 0.000 0.433 913 H N -0.457 118.602 119.070 -0.018 0.000 2.319 913 H HA -0.152 4.405 4.556 0.001 0.000 0.299 913 H C 2.318 177.661 175.328 0.025 0.000 1.092 913 H CA 2.403 58.456 56.048 0.009 0.000 1.302 913 H CB -0.048 29.719 29.762 0.008 0.000 1.373 913 H HN 0.399 nan 8.280 nan 0.000 0.497 914 I N 0.605 121.266 120.570 0.150 0.000 2.133 914 I HA -0.216 3.955 4.170 0.001 0.000 0.238 914 I C 2.837 179.003 176.117 0.082 0.000 1.074 914 I CA 0.980 62.351 61.300 0.118 0.000 1.342 914 I CB -0.455 37.599 38.000 0.091 0.000 1.053 914 I HN 0.118 nan 8.210 nan 0.000 0.404 915 A N 0.574 123.451 122.820 0.095 0.000 2.204 915 A HA -0.181 4.140 4.320 0.001 0.000 0.220 915 A C 2.326 179.911 177.584 0.002 0.000 1.165 915 A CA 2.044 54.101 52.037 0.032 0.000 0.671 915 A CB -0.673 18.352 19.000 0.042 0.000 0.792 915 A HN 0.527 nan 8.150 nan 0.000 0.473 916 A N -0.901 121.936 122.820 0.030 0.000 1.887 916 A HA 0.118 4.439 4.320 0.001 0.000 0.210 916 A C 2.157 179.766 177.584 0.042 0.000 1.221 916 A CA 0.944 52.999 52.037 0.029 0.000 0.635 916 A CB -0.394 18.619 19.000 0.022 0.000 0.881 916 A HN 0.447 nan 8.150 nan 0.000 0.456 917 R N 0.017 120.549 120.500 0.053 0.000 2.083 917 R HA -0.134 4.207 4.340 0.001 0.000 0.237 917 R C 1.022 177.325 176.300 0.005 0.000 1.137 917 R CA 1.683 57.812 56.100 0.050 0.000 0.951 917 R CB -0.106 30.239 30.300 0.077 0.000 0.851 917 R HN 0.381 nan 8.270 nan 0.000 0.434 918 E N 0.412 120.585 120.200 -0.045 0.000 2.494 918 E HA -0.089 4.262 4.350 0.001 0.000 0.193 918 E C -0.090 176.454 176.600 -0.094 0.000 1.074 918 E CA -0.034 56.282 56.400 -0.139 0.000 0.867 918 E CB -0.343 29.149 29.700 -0.346 0.000 0.924 918 E HN 0.381 nan 8.360 nan 0.000 0.502 919 N N 2.055 120.736 118.700 -0.031 0.000 2.725 919 N HA -0.176 4.565 4.740 0.001 0.000 0.251 919 N C -0.938 174.571 175.510 -0.000 0.000 1.031 919 N CA 0.265 53.318 53.050 0.005 0.000 0.720 919 N CB -0.393 38.102 38.487 0.013 0.000 0.930 919 N HN 0.053 nan 8.380 nan 0.000 0.543 920 R N 1.958 122.440 120.500 -0.031 0.000 3.235 920 R HA 0.037 4.378 4.340 0.001 0.000 0.232 920 R C 1.042 177.320 176.300 -0.037 0.000 1.475 920 R CA -0.440 55.633 56.100 -0.046 0.000 1.405 920 R CB -0.575 29.665 30.300 -0.100 0.000 1.266 920 R HN 0.382 nan 8.270 nan 0.000 0.650 921 Y N 3.038 123.288 120.300 -0.084 0.000 1.956 921 Y HA -0.409 4.141 4.550 0.001 0.000 0.258 921 Y C 1.491 177.322 175.900 -0.115 0.000 1.152 921 Y CA 2.400 60.452 58.100 -0.080 0.000 1.093 921 Y CB 0.118 38.546 38.460 -0.054 0.000 0.945 921 Y HN 0.412 nan 8.280 nan 0.000 0.488 922 D N -0.693 119.711 120.400 0.007 0.000 2.170 922 D HA -0.281 4.360 4.640 0.001 0.000 0.193 922 D C 2.386 178.508 176.300 -0.295 0.000 1.004 922 D CA 1.858 55.785 54.000 -0.121 0.000 0.860 922 D CB -0.909 39.870 40.800 -0.035 0.000 0.931 922 D HN 0.449 nan 8.370 nan 0.000 0.448 923 C N 0.298 119.392 119.300 -0.344 0.000 2.462 923 C HA -0.094 4.367 4.460 0.001 0.000 0.278 923 C C 2.930 177.466 174.990 -0.756 0.000 1.253 923 C CA 0.774 59.413 59.018 -0.632 0.000 1.713 923 C CB -0.960 26.429 27.740 -0.584 0.000 2.049 923 C HN 0.295 nan 8.230 nan 0.000 0.477 924 V N 0.528 120.168 119.914 -0.456 0.000 2.688 924 V HA -0.135 3.985 4.120 0.001 0.000 0.256 924 V C 2.048 177.969 176.094 -0.290 0.000 1.084 924 V CA 2.307 64.438 62.300 -0.282 0.000 1.103 924 V CB -0.432 31.276 31.823 -0.192 0.000 0.688 924 V HN 0.447 nan 8.190 nan 0.000 0.480 925 V N -0.004 119.665 119.914 -0.408 0.000 2.346 925 V HA -0.120 4.001 4.120 0.001 0.000 0.244 925 V C 2.428 178.400 176.094 -0.204 0.000 1.037 925 V CA 2.047 64.147 62.300 -0.334 0.000 1.029 925 V CB -0.446 31.134 31.823 -0.406 0.000 0.663 925 V HN 0.645 nan 8.190 nan 0.000 0.454 926 L N 0.085 121.164 121.223 -0.241 0.000 1.989 926 L HA -0.161 4.180 4.340 0.001 0.000 0.211 926 L C 2.268 179.153 176.870 0.025 0.000 1.071 926 L CA 2.135 56.895 54.840 -0.133 0.000 0.749 926 L CB -0.907 41.036 42.059 -0.194 0.000 0.890 926 L HN 0.283 nan 8.230 nan 0.000 0.431 927 F N -0.720 119.158 119.950 -0.121 0.000 2.095 927 F HA -0.287 4.241 4.527 0.001 0.000 0.298 927 F C 2.359 178.090 175.800 -0.116 0.000 1.104 927 F CA 1.014 58.938 58.000 -0.128 0.000 1.232 927 F CB -0.373 38.540 39.000 -0.145 0.000 0.987 927 F HN 0.131 nan 8.300 nan 0.000 0.475 928 L N -0.654 120.612 121.223 0.072 0.000 2.083 928 L HA -0.232 4.109 4.340 0.001 0.000 0.209 928 L C 2.545 179.413 176.870 -0.004 0.000 1.083 928 L CA 1.231 56.072 54.840 0.001 0.000 0.752 928 L CB -0.700 41.325 42.059 -0.055 0.000 0.899 928 L HN 0.094 nan 8.230 nan 0.000 0.433 929 S N -0.411 115.283 115.700 -0.009 0.000 2.547 929 S HA -0.060 4.411 4.470 0.001 0.000 0.235 929 S C 1.466 176.071 174.600 0.008 0.000 0.980 929 S CA 0.658 58.853 58.200 -0.009 0.000 0.941 929 S CB -0.156 63.031 63.200 -0.021 0.000 0.763 929 S HN 0.271 nan 8.310 nan 0.000 0.532 930 R N 1.370 121.884 120.500 0.024 0.000 2.613 930 R HA 0.251 4.592 4.340 0.001 0.000 0.361 930 R C -0.594 175.714 176.300 0.014 0.000 1.072 930 R CA -0.170 55.941 56.100 0.017 0.000 1.089 930 R CB -0.673 29.638 30.300 0.019 0.000 1.343 930 R HN 0.271 nan 8.270 nan 0.000 0.571 931 D N 0.470 120.882 120.400 0.020 0.000 2.718 931 D HA -0.153 4.487 4.640 0.001 0.000 0.242 931 D C -0.732 175.620 176.300 0.087 0.000 1.123 931 D CA 0.723 54.747 54.000 0.040 0.000 0.690 931 D CB -1.146 39.681 40.800 0.045 0.000 1.059 931 D HN 0.032 nan 8.370 nan 0.000 0.429 932 S N 0.485 116.208 115.700 0.039 0.000 2.465 932 S HA 0.057 4.528 4.470 0.001 0.000 0.279 932 S C 0.076 174.745 174.600 0.114 0.000 1.201 932 S CA -0.565 57.666 58.200 0.051 0.000 1.053 932 S CB 1.092 64.218 63.200 -0.123 0.000 0.953 932 S HN 0.153 nan 8.310 nan 0.000 0.488 933 D N 4.161 124.699 120.400 0.231 0.000 2.536 933 D HA -0.045 4.596 4.640 0.001 0.000 0.260 933 D C 1.108 177.412 176.300 0.006 0.000 1.270 933 D CA 0.199 54.239 54.000 0.066 0.000 0.934 933 D CB 0.583 41.394 40.800 0.020 0.000 1.129 933 D HN 0.356 nan 8.370 nan 0.000 0.533 934 V N 3.364 123.261 119.914 -0.028 0.000 3.217 934 V HA -0.134 3.987 4.120 0.001 0.000 0.264 934 V C 2.354 178.409 176.094 -0.064 0.000 1.135 934 V CA 1.753 64.011 62.300 -0.069 0.000 1.142 934 V CB -0.563 31.216 31.823 -0.075 0.000 0.754 934 V HN 0.729 nan 8.190 nan 0.000 0.484 935 T N -2.179 112.355 114.554 -0.033 0.000 3.081 935 T HA 0.143 4.494 4.350 0.001 0.000 0.250 935 T C 0.664 175.373 174.700 0.015 0.000 1.100 935 T CA -0.176 61.916 62.100 -0.015 0.000 1.038 935 T CB -0.112 68.748 68.868 -0.013 0.000 0.962 935 T HN 0.195 nan 8.240 nan 0.000 0.516 936 L N 3.049 124.292 121.223 0.033 0.000 2.500 936 L HA 0.530 4.870 4.340 0.001 0.000 0.272 936 L C 0.269 177.267 176.870 0.213 0.000 1.149 936 L CA -0.099 54.807 54.840 0.109 0.000 0.897 936 L CB -0.783 41.369 42.059 0.156 0.000 1.178 936 L HN 0.368 nan 8.230 nan 0.000 0.473 937 K N 3.599 124.090 120.400 0.152 0.000 2.098 937 K HA 0.595 4.915 4.320 0.001 0.000 0.261 937 K C -0.114 176.540 176.600 0.090 0.000 0.987 937 K CA -0.108 56.273 56.287 0.157 0.000 0.916 937 K CB 0.256 32.806 32.500 0.083 0.000 1.039 937 K HN 0.913 nan 8.250 nan 0.000 0.455 938 N N -0.424 118.282 118.700 0.010 0.000 2.566 938 N HA 0.201 4.942 4.740 0.001 0.000 0.299 938 N C 0.304 175.794 175.510 -0.034 0.000 1.277 938 N CA -0.647 52.327 53.050 -0.126 0.000 0.965 938 N CB 0.566 38.869 38.487 -0.305 0.000 1.142 938 N HN 0.482 nan 8.380 nan 0.000 0.596 939 K N -1.134 119.250 120.400 -0.027 0.000 2.643 939 K HA -0.021 4.300 4.320 0.001 0.000 0.193 939 K C 0.751 177.359 176.600 0.014 0.000 1.027 939 K CA 1.000 57.289 56.287 0.003 0.000 1.033 939 K CB -0.381 32.129 32.500 0.017 0.000 0.827 939 K HN 0.756 nan 8.250 nan 0.000 0.500 940 E N -0.168 120.039 120.200 0.012 0.000 2.465 940 E HA 0.135 4.486 4.350 0.001 0.000 0.209 940 E C 1.219 177.836 176.600 0.028 0.000 0.951 940 E CA 0.626 57.037 56.400 0.019 0.000 0.997 940 E CB 0.119 29.829 29.700 0.017 0.000 1.025 940 E HN 0.309 nan 8.360 nan 0.000 0.500 941 G N 0.453 109.274 108.800 0.035 0.000 2.232 941 G HA2 -0.231 3.729 3.960 0.001 0.000 0.226 941 G HA3 -0.231 3.729 3.960 0.001 0.000 0.226 941 G C 0.371 175.312 174.900 0.069 0.000 0.996 941 G CA 0.169 45.296 45.100 0.044 0.000 0.626 941 G HN 0.544 nan 8.290 nan 0.000 0.509 942 E N 1.415 121.666 120.200 0.086 0.000 2.404 942 E HA 0.477 4.828 4.350 0.001 0.000 0.261 942 E C 0.792 177.523 176.600 0.219 0.000 1.074 942 E CA 0.536 57.011 56.400 0.125 0.000 0.917 942 E CB 0.647 30.423 29.700 0.126 0.000 0.965 942 E HN 0.473 nan 8.360 nan 0.000 0.433 943 T N -1.940 112.712 114.554 0.164 0.000 2.940 943 T HA 0.302 4.653 4.350 0.001 0.000 0.288 943 T C -1.978 172.664 174.700 -0.097 0.000 1.045 943 T CA -2.035 60.121 62.100 0.092 0.000 1.018 943 T CB 1.605 70.479 68.868 0.009 0.000 1.151 943 T HN 0.143 nan 8.240 nan 0.000 0.529 944 P HA -0.137 nan 4.420 nan 0.000 0.215 944 P C 1.794 179.029 177.300 -0.109 0.000 1.157 944 P CA 0.710 63.575 63.100 -0.391 0.000 0.874 944 P CB -0.071 31.364 31.700 -0.441 0.000 0.790 945 L N 0.486 121.653 121.223 -0.094 0.000 2.081 945 L HA -0.173 4.167 4.340 0.001 0.000 0.212 945 L C 2.223 179.140 176.870 0.079 0.000 1.080 945 L CA 1.879 56.695 54.840 -0.039 0.000 0.754 945 L CB -1.785 40.219 42.059 -0.091 0.000 0.893 945 L HN -0.047 nan 8.230 nan 0.000 0.433 946 Q N -2.127 117.717 119.800 0.073 0.000 2.482 946 Q HA -0.068 4.273 4.340 0.001 0.000 0.209 946 Q C 1.956 178.026 176.000 0.117 0.000 0.961 946 Q CA 0.843 56.715 55.803 0.114 0.000 0.945 946 Q CB -0.095 28.699 28.738 0.093 0.000 1.012 946 Q HN 0.575 nan 8.270 nan 0.000 0.515 947 C N -0.208 119.158 119.300 0.111 0.000 2.791 947 C HA 0.358 4.819 4.460 0.001 0.000 0.288 947 C C 1.359 176.412 174.990 0.105 0.000 1.271 947 C CA -0.603 58.481 59.018 0.109 0.000 1.726 947 C CB -0.390 27.428 27.740 0.131 0.000 2.145 947 C HN 0.476 nan 8.230 nan 0.000 0.572 948 A N 1.626 124.526 122.820 0.134 0.000 2.366 948 A HA 0.502 4.822 4.320 0.001 0.000 0.249 948 A C 0.593 178.263 177.584 0.144 0.000 1.084 948 A CA 0.177 52.305 52.037 0.152 0.000 0.794 948 A CB 0.145 19.273 19.000 0.214 0.000 1.034 948 A HN 0.591 nan 8.150 nan 0.000 0.491 949 S N 0.536 116.290 115.700 0.090 0.000 2.601 949 S HA 0.529 4.999 4.470 0.001 0.000 0.271 949 S C -0.042 174.510 174.600 -0.080 0.000 1.305 949 S CA -0.679 57.524 58.200 0.005 0.000 1.022 949 S CB 0.330 63.525 63.200 -0.010 0.000 0.940 949 S HN 0.526 nan 8.310 nan 0.000 0.525 950 L N 2.473 123.536 121.223 -0.266 0.000 2.453 950 L HA 0.166 4.506 4.340 0.001 0.000 0.272 950 L C 0.446 177.015 176.870 -0.502 0.000 1.182 950 L CA -0.029 54.416 54.840 -0.659 0.000 0.858 950 L CB -0.320 41.393 42.059 -0.576 0.000 1.120 950 L HN 0.801 nan 8.230 nan 0.000 0.474 951 N N 0.091 118.376 118.700 -0.690 0.000 2.741 951 N HA -0.169 4.572 4.740 0.001 0.000 0.251 951 N C -0.237 175.293 175.510 0.032 0.000 1.112 951 N CA 0.878 53.803 53.050 -0.208 0.000 0.750 951 N CB -1.367 36.991 38.487 -0.214 0.000 1.119 951 N HN 0.569 nan 8.380 nan 0.000 0.561 952 S N 0.165 115.947 115.700 0.136 0.000 2.645 952 S HA 0.231 4.701 4.470 0.001 0.000 0.266 952 S C 1.537 176.257 174.600 0.201 0.000 1.258 952 S CA -0.683 57.601 58.200 0.139 0.000 0.990 952 S CB 1.524 64.816 63.200 0.154 0.000 0.967 952 S HN 0.081 nan 8.310 nan 0.000 0.556 953 Q N 0.425 120.302 119.800 0.129 0.000 2.084 953 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 953 Q C 2.251 178.455 176.000 0.339 0.000 0.978 953 Q CA 1.204 57.079 55.803 0.121 0.000 0.844 953 Q CB -0.582 28.083 28.738 -0.122 0.000 0.898 953 Q HN 0.534 nan 8.270 nan 0.000 0.426 954 V N -0.313 119.793 119.914 0.320 0.000 2.407 954 V HA -0.226 3.895 4.120 0.001 0.000 0.248 954 V C 1.828 178.028 176.094 0.176 0.000 1.055 954 V CA 1.698 64.136 62.300 0.230 0.000 1.049 954 V CB -0.645 31.265 31.823 0.145 0.000 0.662 954 V HN 0.456 nan 8.190 nan 0.000 0.455 955 W N 1.156 122.486 121.300 0.050 0.000 2.379 955 W HA -0.179 4.482 4.660 0.001 0.000 0.307 955 W C 2.662 179.200 176.519 0.031 0.000 1.200 955 W CA 1.770 59.130 57.345 0.026 0.000 1.297 955 W CB -0.225 29.245 29.460 0.017 0.000 1.140 955 W HN 0.143 nan 8.180 nan 0.000 0.507 956 S N 0.556 116.393 115.700 0.229 0.000 2.400 956 S HA -0.204 4.267 4.470 0.001 0.000 0.232 956 S C 1.948 176.498 174.600 -0.084 0.000 1.025 956 S CA 1.483 59.710 58.200 0.045 0.000 0.993 956 S CB -0.920 62.402 63.200 0.203 0.000 0.808 956 S HN 0.420 nan 8.310 nan 0.000 0.478 957 A N 1.391 124.212 122.820 0.002 0.000 1.872 957 A HA 0.147 4.468 4.320 0.001 0.000 0.214 957 A C 2.077 179.570 177.584 -0.151 0.000 1.187 957 A CA 0.812 52.822 52.037 -0.044 0.000 0.614 957 A CB -0.662 18.310 19.000 -0.047 0.000 0.826 957 A HN 0.427 nan 8.150 nan 0.000 0.442 958 L N -0.569 120.539 121.223 -0.190 0.000 2.191 958 L HA -0.229 4.112 4.340 0.001 0.000 0.212 958 L C 2.860 179.549 176.870 -0.303 0.000 1.103 958 L CA 1.761 56.468 54.840 -0.222 0.000 0.769 958 L CB -0.338 41.601 42.059 -0.199 0.000 0.908 958 L HN 0.656 nan 8.230 nan 0.000 0.438 959 Q N -0.041 119.472 119.800 -0.479 0.000 2.089 959 Q HA -0.237 4.104 4.340 0.001 0.000 0.195 959 Q C 2.269 178.092 176.000 -0.296 0.000 0.963 959 Q CA 1.132 56.634 55.803 -0.501 0.000 0.834 959 Q CB -0.057 28.148 28.738 -0.888 0.000 0.906 959 Q HN 0.304 nan 8.270 nan 0.000 0.452 960 M N 0.509 119.959 119.600 -0.250 0.000 2.143 960 M HA -0.204 4.277 4.480 0.001 0.000 0.258 960 M C 2.054 178.283 176.300 -0.118 0.000 1.071 960 M CA 2.219 57.433 55.300 -0.143 0.000 1.088 960 M CB -0.644 31.897 32.600 -0.098 0.000 1.360 960 M HN 0.228 nan 8.290 nan 0.000 0.404 961 S N -0.291 115.329 115.700 -0.133 0.000 2.335 961 S HA -0.092 4.378 4.470 0.001 0.000 0.217 961 S C 2.259 176.800 174.600 -0.097 0.000 1.032 961 S CA 2.407 60.545 58.200 -0.104 0.000 0.985 961 S CB -0.513 62.623 63.200 -0.108 0.000 0.896 961 S HN 0.656 nan 8.310 nan 0.000 0.445 962 K N 0.909 121.236 120.400 -0.120 0.000 2.152 962 K HA 0.149 4.470 4.320 0.001 0.000 0.206 962 K C 2.263 178.816 176.600 -0.078 0.000 1.048 962 K CA 1.820 58.049 56.287 -0.097 0.000 0.933 962 K CB -1.544 30.888 32.500 -0.114 0.000 0.721 962 K HN 0.670 nan 8.250 nan 0.000 0.447 963 A N 0.165 122.933 122.820 -0.087 0.000 1.897 963 A HA 0.172 4.493 4.320 0.001 0.000 0.215 963 A C 2.236 179.791 177.584 -0.049 0.000 1.181 963 A CA 1.411 53.410 52.037 -0.063 0.000 0.620 963 A CB -0.196 18.764 19.000 -0.068 0.000 0.821 963 A HN 0.450 nan 8.150 nan 0.000 0.443 964 L N -0.513 120.678 121.223 -0.053 0.000 2.465 964 L HA 0.004 4.345 4.340 0.001 0.000 0.224 964 L C 2.573 179.421 176.870 -0.036 0.000 1.145 964 L CA 2.197 57.013 54.840 -0.040 0.000 0.834 964 L CB -0.928 41.105 42.059 -0.042 0.000 0.944 964 L HN 0.545 nan 8.230 nan 0.000 0.451 965 Q N -0.934 118.842 119.800 -0.040 0.000 2.200 965 Q HA 0.031 4.372 4.340 0.001 0.000 0.197 965 Q C 1.955 177.938 176.000 -0.029 0.000 0.953 965 Q CA 1.279 57.062 55.803 -0.034 0.000 0.851 965 Q CB -1.593 27.122 28.738 -0.039 0.000 0.938 965 Q HN 0.633 nan 8.270 nan 0.000 0.488 966 D N 0.195 120.577 120.400 -0.031 0.000 2.310 966 D HA 0.338 4.979 4.640 0.001 0.000 0.212 966 D C 1.449 177.738 176.300 -0.020 0.000 0.965 966 D CA 1.322 55.308 54.000 -0.024 0.000 0.879 966 D CB -0.368 40.417 40.800 -0.025 0.000 0.921 966 D HN 0.945 nan 8.370 nan 0.000 0.510 967 S N 0.000 115.687 115.700 -0.022 0.000 2.498 967 S HA 0.000 4.471 4.470 0.001 0.000 0.327 967 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 967 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 967 S HN 0.000 nan 8.310 nan 0.000 0.517