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 3fup_1_A DATA FIRST_RESID 843 DATA SEQUENCE QFEERHLKFL QQLGKGNFGS VEMCRYDPLQ DNTGEVVAVK KLQHSTEEHL DATA SEQUENCE RDFEREIEIL KSLQHDNIVK YKGVCYSXXX XNLKLIMEYL PYGSLRDYLQ DATA SEQUENCE KHKERIDHIK LLQYTSQICK GMEYLGTKRY IHRDLATRNI LVENENRVKI DATA SEQUENCE GDFGLTKVLP QDKEXXKVKE PGESPIFWYA PESLTESKFS VASDVWSFGV DATA SEQUENCE VLYELFTYIE KSKSPPAEFM RMIGNDKQGQ MIVFHLIELL KNNGRLPRPD DATA SEQUENCE GCPDEIYMIM TECWNNNVNQ RPSFRDLALR VDQIRDQMAG 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 843 Q HA 0.000 nan 4.340 nan 0.000 0.214 843 Q C 0.000 175.782 176.000 -0.364 0.000 1.003 843 Q CA 0.000 55.743 55.803 -0.100 0.000 1.022 843 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 844 F N 2.088 121.969 119.950 -0.114 0.000 2.426 844 F HA 0.445 4.972 4.527 0.001 0.000 0.348 844 F C -0.538 175.265 175.800 0.006 0.000 1.124 844 F CA -0.496 57.358 58.000 -0.243 0.000 1.008 844 F CB 1.809 40.552 39.000 -0.428 0.000 1.139 844 F HN 0.141 nan 8.300 nan 0.000 0.452 845 E N 2.460 122.858 120.200 0.330 0.000 2.197 845 E HA 0.107 4.457 4.350 0.001 0.000 0.281 845 E C 0.622 177.366 176.600 0.239 0.000 0.995 845 E CA -0.384 56.154 56.400 0.229 0.000 0.808 845 E CB 1.867 31.616 29.700 0.083 0.000 1.093 845 E HN 0.728 nan 8.360 nan 0.000 0.394 846 E N 3.413 123.691 120.200 0.131 0.000 2.070 846 E HA -0.261 4.090 4.350 0.001 0.000 0.197 846 E C 1.917 178.569 176.600 0.086 0.000 1.004 846 E CA 1.492 57.958 56.400 0.109 0.000 0.805 846 E CB 0.135 29.878 29.700 0.073 0.000 0.744 846 E HN 0.471 nan 8.360 nan 0.000 0.451 847 R N -0.657 119.840 120.500 -0.006 0.000 2.241 847 R HA -0.131 4.210 4.340 0.001 0.000 0.224 847 R C 0.781 177.112 176.300 0.052 0.000 1.101 847 R CA 1.732 57.810 56.100 -0.036 0.000 0.995 847 R CB -0.497 29.718 30.300 -0.141 0.000 0.870 847 R HN 0.421 nan 8.270 nan 0.000 0.463 848 H N -0.543 118.595 119.070 0.113 0.000 2.520 848 H HA 0.243 4.800 4.556 0.001 0.000 0.284 848 H C -0.735 174.660 175.328 0.111 0.000 1.037 848 H CA -0.724 55.343 56.048 0.031 0.000 1.168 848 H CB 0.700 30.405 29.762 -0.095 0.000 1.497 848 H HN -0.035 nan 8.280 nan 0.000 0.547 849 L N 2.153 123.549 121.223 0.288 0.000 2.316 849 L HA 0.299 4.640 4.340 0.001 0.000 0.280 849 L C -0.807 176.169 176.870 0.177 0.000 1.006 849 L CA -0.627 54.380 54.840 0.278 0.000 0.836 849 L CB 1.101 43.327 42.059 0.280 0.000 1.221 849 L HN -0.041 nan 8.230 nan 0.000 0.418 850 K N 4.786 125.270 120.400 0.140 0.000 2.235 850 K HA 0.356 4.676 4.320 0.001 0.000 0.266 850 K C -0.800 175.871 176.600 0.120 0.000 0.980 850 K CA -0.565 55.791 56.287 0.116 0.000 0.849 850 K CB 1.647 34.185 32.500 0.064 0.000 1.098 850 K HN 0.350 nan 8.250 nan 0.000 0.445 851 F N 3.959 123.912 119.950 0.006 0.000 2.495 851 F HA 0.093 4.620 4.527 0.001 0.000 0.365 851 F C 0.198 175.984 175.800 -0.024 0.000 1.090 851 F CA 0.066 58.060 58.000 -0.010 0.000 1.235 851 F CB 0.395 39.390 39.000 -0.007 0.000 1.119 851 F HN 0.488 nan 8.300 nan 0.000 0.562 852 L N 3.257 123.876 121.223 -1.007 0.000 2.519 852 L HA 0.255 4.595 4.340 0.001 0.000 0.194 852 L C -0.268 175.936 176.870 -1.111 0.000 1.072 852 L CA 0.051 54.421 54.840 -0.783 0.000 0.845 852 L CB -0.023 41.767 42.059 -0.448 0.000 1.138 852 L HN 0.745 nan 8.230 nan 0.000 0.487 853 Q N -1.140 117.908 119.800 -1.254 0.000 2.829 853 Q HA 0.257 4.598 4.340 0.001 0.000 0.296 853 Q C -1.283 174.569 176.000 -0.246 0.000 0.893 853 Q CA -0.851 54.508 55.803 -0.740 0.000 0.772 853 Q CB 1.375 29.945 28.738 -0.279 0.000 1.489 853 Q HN -0.118 nan 8.270 nan 0.000 0.420 854 Q N 0.799 120.666 119.800 0.113 0.000 2.297 854 Q HA 0.289 4.629 4.340 0.001 0.000 0.267 854 Q C -0.573 175.466 176.000 0.066 0.000 1.006 854 Q CA 0.451 56.347 55.803 0.156 0.000 0.896 854 Q CB 0.878 29.715 28.738 0.164 0.000 1.186 854 Q HN 0.776 nan 8.270 nan 0.000 0.392 855 L N 2.216 123.478 121.223 0.065 0.000 2.515 855 L HA 0.517 4.857 4.340 0.001 0.000 0.223 855 L C 0.871 177.770 176.870 0.048 0.000 1.079 855 L CA 0.353 55.229 54.840 0.061 0.000 0.857 855 L CB 0.475 42.583 42.059 0.082 0.000 1.050 855 L HN 0.770 nan 8.230 nan 0.000 0.476 856 G N -0.157 108.666 108.800 0.039 0.000 2.368 856 G HA2 0.367 4.327 3.960 0.001 0.000 0.293 856 G HA3 0.367 4.327 3.960 0.001 0.000 0.293 856 G C -1.827 173.073 174.900 0.001 0.000 1.467 856 G CA -0.654 44.456 45.100 0.016 0.000 0.804 856 G HN -0.160 nan 8.290 nan 0.000 0.535 857 K N -1.041 119.346 120.400 -0.022 0.000 2.508 857 K HA 0.733 5.054 4.320 0.001 0.000 0.260 857 K C -0.773 175.778 176.600 -0.080 0.000 0.949 857 K CA -0.852 55.405 56.287 -0.049 0.000 0.834 857 K CB 2.980 35.452 32.500 -0.046 0.000 1.365 857 K HN 1.073 nan 8.250 nan 0.000 0.437 858 G N 1.759 110.491 108.800 -0.114 0.000 2.513 858 G HA2 0.334 4.295 3.960 0.001 0.000 0.282 858 G HA3 0.334 4.295 3.960 0.001 0.000 0.282 858 G C -0.511 174.261 174.900 -0.213 0.000 1.397 858 G CA -0.354 44.658 45.100 -0.147 0.000 1.291 858 G HN 0.847 nan 8.290 nan 0.000 0.596 859 N N 0.222 118.735 118.700 -0.313 0.000 3.084 859 N HA -0.298 4.443 4.740 0.001 0.000 0.197 859 N C 0.324 175.334 175.510 -0.833 0.000 0.452 859 N CA 2.489 55.206 53.050 -0.555 0.000 1.891 859 N CB -0.776 37.495 38.487 -0.361 0.000 1.456 859 N HN 0.488 nan 8.380 nan 0.000 0.380 860 F N 1.024 120.838 119.950 -0.227 0.000 2.835 860 F HA 0.569 5.096 4.527 0.001 0.000 0.342 860 F C 0.839 176.448 175.800 -0.318 0.000 1.202 860 F CA -0.024 57.782 58.000 -0.323 0.000 1.240 860 F CB 1.206 39.805 39.000 -0.668 0.000 1.005 860 F HN 0.394 nan 8.300 nan 0.000 0.507 861 G N -0.474 108.237 108.800 -0.149 0.000 2.533 861 G HA2 0.532 4.492 3.960 0.001 0.000 0.304 861 G HA3 0.532 4.492 3.960 0.001 0.000 0.304 861 G C -1.355 173.473 174.900 -0.120 0.000 1.263 861 G CA -0.770 44.218 45.100 -0.186 0.000 0.964 861 G HN 0.054 nan 8.290 nan 0.000 0.479 862 S N -0.857 114.780 115.700 -0.104 0.000 2.600 862 S HA 0.757 5.227 4.470 0.001 0.000 0.300 862 S C -0.957 173.634 174.600 -0.015 0.000 1.087 862 S CA -0.548 57.622 58.200 -0.049 0.000 0.965 862 S CB 1.922 65.099 63.200 -0.040 0.000 1.089 862 S HN 0.713 nan 8.310 nan 0.000 0.496 863 V N 3.066 122.990 119.914 0.016 0.000 2.487 863 V HA 0.560 4.681 4.120 0.001 0.000 0.298 863 V C -0.567 175.569 176.094 0.070 0.000 1.028 863 V CA -0.605 61.720 62.300 0.042 0.000 0.860 863 V CB 1.481 33.329 31.823 0.042 0.000 0.991 863 V HN 0.952 nan 8.190 nan 0.000 0.427 864 E N 3.592 123.840 120.200 0.080 0.000 2.256 864 E HA 0.518 4.869 4.350 0.001 0.000 0.267 864 E C -0.808 175.795 176.600 0.004 0.000 0.892 864 E CA -0.824 55.636 56.400 0.099 0.000 0.775 864 E CB 2.779 32.611 29.700 0.220 0.000 1.207 864 E HN 0.612 nan 8.360 nan 0.000 0.420 865 M N 3.113 122.642 119.600 -0.118 0.000 2.084 865 M HA 0.325 4.805 4.480 0.001 0.000 0.351 865 M C -1.479 174.653 176.300 -0.280 0.000 1.240 865 M CA -0.185 54.968 55.300 -0.244 0.000 1.083 865 M CB 0.047 32.430 32.600 -0.362 0.000 1.593 865 M HN 0.594 nan 8.290 nan 0.000 0.463 866 C N 3.715 122.911 119.300 -0.174 0.000 2.707 866 C HA 0.599 5.060 4.460 0.001 0.000 0.313 866 C C -0.079 174.866 174.990 -0.073 0.000 1.209 866 C CA -0.980 57.984 59.018 -0.090 0.000 1.635 866 C CB 2.138 29.897 27.740 0.031 0.000 2.206 866 C HN 0.893 nan 8.230 nan 0.000 0.485 867 R N 0.903 121.387 120.500 -0.026 0.000 2.265 867 R HA 0.348 4.688 4.340 0.001 0.000 0.319 867 R C -1.400 174.985 176.300 0.141 0.000 1.006 867 R CA -0.330 55.783 56.100 0.022 0.000 0.880 867 R CB 0.482 30.769 30.300 -0.022 0.000 1.077 867 R HN 0.770 nan 8.270 nan 0.000 0.454 868 Y N 3.630 123.967 120.300 0.062 0.000 2.436 868 Y HA 0.150 4.701 4.550 0.001 0.000 0.343 868 Y C -0.685 175.251 175.900 0.059 0.000 1.008 868 Y CA -0.465 57.713 58.100 0.129 0.000 1.241 868 Y CB 0.879 39.499 38.460 0.267 0.000 1.153 868 Y HN 0.593 nan 8.280 nan 0.000 0.521 869 D N 8.632 128.815 120.400 -0.362 0.000 2.772 869 D HA 0.292 4.933 4.640 0.001 0.000 0.326 869 D C -2.107 173.841 176.300 -0.586 0.000 1.207 869 D CA -1.935 51.846 54.000 -0.365 0.000 0.777 869 D CB 0.868 41.570 40.800 -0.163 0.000 1.169 869 D HN 0.287 nan 8.370 nan 0.000 0.506 870 P HA -0.087 nan 4.420 nan 0.000 0.222 870 P C 1.373 178.186 177.300 -0.812 0.000 1.147 870 P CA 0.647 62.986 63.100 -1.268 0.000 0.790 870 P CB 0.469 31.658 31.700 -0.851 0.000 0.780 871 L N -1.524 119.427 121.223 -0.453 0.000 2.558 871 L HA 0.114 4.455 4.340 0.001 0.000 0.225 871 L C 0.673 177.422 176.870 -0.201 0.000 1.128 871 L CA 0.188 54.867 54.840 -0.267 0.000 0.868 871 L CB -0.660 41.292 42.059 -0.178 0.000 1.006 871 L HN -0.106 nan 8.230 nan 0.000 0.454 872 Q N 1.363 121.029 119.800 -0.223 0.000 2.468 872 Q HA -0.226 4.115 4.340 0.001 0.000 0.289 872 Q C -0.116 175.834 176.000 -0.083 0.000 1.299 872 Q CA 1.218 56.946 55.803 -0.125 0.000 0.838 872 Q CB -1.489 27.203 28.738 -0.075 0.000 1.195 872 Q HN 0.809 nan 8.270 nan 0.000 0.456 873 D N -1.940 118.407 120.400 -0.089 0.000 2.556 873 D HA 0.051 4.692 4.640 0.001 0.000 0.237 873 D C 0.356 176.623 176.300 -0.055 0.000 1.296 873 D CA -0.277 53.685 54.000 -0.063 0.000 0.807 873 D CB -0.155 40.606 40.800 -0.065 0.000 1.084 873 D HN 0.295 nan 8.370 nan 0.000 0.510 874 N N 0.864 119.528 118.700 -0.060 0.000 2.714 874 N HA -0.201 4.540 4.740 0.001 0.000 0.252 874 N C -0.078 175.403 175.510 -0.047 0.000 1.014 874 N CA 1.235 54.255 53.050 -0.050 0.000 0.735 874 N CB -0.849 37.616 38.487 -0.036 0.000 0.924 874 N HN 0.545 nan 8.380 nan 0.000 0.540 875 T N -3.560 110.958 114.554 -0.059 0.000 3.091 875 T HA 0.340 4.691 4.350 0.001 0.000 0.277 875 T C 0.979 175.651 174.700 -0.047 0.000 0.996 875 T CA 0.251 62.323 62.100 -0.047 0.000 0.897 875 T CB 0.723 69.563 68.868 -0.047 0.000 1.109 875 T HN 0.318 nan 8.240 nan 0.000 0.534 876 G N 0.861 109.624 108.800 -0.062 0.000 2.621 876 G HA2 0.469 4.430 3.960 0.001 0.000 0.271 876 G HA3 0.469 4.430 3.960 0.001 0.000 0.271 876 G C -0.783 174.126 174.900 0.016 0.000 1.236 876 G CA -0.635 44.438 45.100 -0.045 0.000 0.958 876 G HN 0.544 nan 8.290 nan 0.000 0.512 877 E N -0.867 119.385 120.200 0.086 0.000 2.179 877 E HA 0.396 4.747 4.350 0.001 0.000 0.275 877 E C -0.858 175.798 176.600 0.094 0.000 0.945 877 E CA -0.738 55.719 56.400 0.095 0.000 0.792 877 E CB 1.857 31.637 29.700 0.132 0.000 1.125 877 E HN 0.132 nan 8.360 nan 0.000 0.397 878 V N 5.264 125.197 119.914 0.031 0.000 2.470 878 V HA 0.156 4.276 4.120 0.001 0.000 0.276 878 V C 0.360 176.453 176.094 -0.002 0.000 1.040 878 V CA -0.054 62.212 62.300 -0.056 0.000 1.008 878 V CB 0.578 32.283 31.823 -0.197 0.000 0.990 878 V HN 0.528 nan 8.190 nan 0.000 0.477 879 V N 3.008 122.907 119.914 -0.025 0.000 3.113 879 V HA 1.034 5.155 4.120 0.001 0.000 0.316 879 V C -0.058 176.031 176.094 -0.009 0.000 1.125 879 V CA -0.995 61.310 62.300 0.009 0.000 1.026 879 V CB 2.007 33.790 31.823 -0.067 0.000 1.080 879 V HN 0.901 nan 8.190 nan 0.000 0.444 880 A N 1.102 123.945 122.820 0.037 0.000 2.317 880 A HA 0.851 5.171 4.320 0.001 0.000 0.327 880 A C -0.655 176.914 177.584 -0.025 0.000 1.178 880 A CA -0.642 51.422 52.037 0.044 0.000 0.817 880 A CB 1.349 20.419 19.000 0.117 0.000 1.189 880 A HN 1.369 nan 8.150 nan 0.000 0.489 881 V N 2.692 122.601 119.914 -0.007 0.000 2.444 881 V HA 0.411 4.531 4.120 0.001 0.000 0.294 881 V C 0.006 176.124 176.094 0.040 0.000 1.022 881 V CA -0.660 61.632 62.300 -0.013 0.000 0.850 881 V CB 1.415 33.234 31.823 -0.006 0.000 0.992 881 V HN 0.939 nan 8.190 nan 0.000 0.426 882 K N 5.499 125.945 120.400 0.078 0.000 2.185 882 K HA 0.629 4.949 4.320 0.001 0.000 0.269 882 K C -0.340 176.349 176.600 0.149 0.000 0.987 882 K CA -0.657 55.698 56.287 0.114 0.000 0.865 882 K CB 1.129 33.740 32.500 0.184 0.000 1.090 882 K HN 0.825 nan 8.250 nan 0.000 0.450 883 K N 3.843 124.239 120.400 -0.007 0.000 2.340 883 K HA 0.363 4.684 4.320 0.001 0.000 0.244 883 K C -0.829 175.569 176.600 -0.336 0.000 0.973 883 K CA -0.960 55.269 56.287 -0.096 0.000 0.828 883 K CB 1.240 33.713 32.500 -0.045 0.000 1.226 883 K HN 0.402 nan 8.250 nan 0.000 0.437 884 L N 2.929 123.883 121.223 -0.448 0.000 2.462 884 L HA -0.026 4.315 4.340 0.001 0.000 0.272 884 L C 1.490 178.241 176.870 -0.197 0.000 1.166 884 L CA -0.162 54.459 54.840 -0.365 0.000 0.880 884 L CB 0.749 42.631 42.059 -0.295 0.000 1.142 884 L HN 0.821 nan 8.230 nan 0.000 0.473 885 Q N 2.322 122.032 119.800 -0.149 0.000 2.170 885 Q HA -0.066 4.274 4.340 0.001 0.000 0.203 885 Q C -0.212 175.636 176.000 -0.253 0.000 0.976 885 Q CA 1.712 57.436 55.803 -0.131 0.000 0.858 885 Q CB 0.195 28.918 28.738 -0.025 0.000 0.907 885 Q HN 0.467 nan 8.270 nan 0.000 0.433 886 H N -0.752 118.302 119.070 -0.026 0.000 3.181 886 H HA 0.222 4.779 4.556 0.001 0.000 0.331 886 H C -1.273 174.053 175.328 -0.003 0.000 0.988 886 H CA -0.460 55.587 56.048 -0.002 0.000 1.449 886 H CB 1.331 31.112 29.762 0.032 0.000 1.749 886 H HN 0.012 nan 8.280 nan 0.000 0.501 887 S N 2.807 118.543 115.700 0.060 0.000 2.533 887 S HA 0.227 4.698 4.470 0.001 0.000 0.282 887 S C 0.083 174.728 174.600 0.076 0.000 1.304 887 S CA 0.191 58.423 58.200 0.053 0.000 1.063 887 S CB 0.170 63.390 63.200 0.034 0.000 0.881 887 S HN 0.602 nan 8.310 nan 0.000 0.493 888 T N 3.870 118.469 114.554 0.075 0.000 2.887 888 T HA 0.323 4.674 4.350 0.001 0.000 0.292 888 T C 0.786 175.494 174.700 0.012 0.000 1.087 888 T CA -0.647 61.461 62.100 0.013 0.000 1.009 888 T CB 1.559 70.368 68.868 -0.098 0.000 1.203 888 T HN 0.573 nan 8.240 nan 0.000 0.518 889 E N 0.655 120.841 120.200 -0.022 0.000 2.076 889 E HA -0.077 4.273 4.350 0.001 0.000 0.190 889 E C 1.892 178.482 176.600 -0.017 0.000 0.979 889 E CA 1.273 57.669 56.400 -0.006 0.000 0.807 889 E CB 0.057 29.748 29.700 -0.014 0.000 0.761 889 E HN 0.581 nan 8.360 nan 0.000 0.454 890 E N -0.318 119.831 120.200 -0.086 0.000 2.051 890 E HA -0.198 4.153 4.350 0.001 0.000 0.192 890 E C 2.012 178.584 176.600 -0.047 0.000 0.991 890 E CA 1.195 57.530 56.400 -0.109 0.000 0.799 890 E CB -0.601 28.968 29.700 -0.218 0.000 0.748 890 E HN 0.587 nan 8.360 nan 0.000 0.449 891 H N 0.106 119.122 119.070 -0.091 0.000 2.545 891 H HA 0.083 4.640 4.556 0.001 0.000 0.282 891 H C 2.051 177.383 175.328 0.006 0.000 1.020 891 H CA 0.395 56.380 56.048 -0.106 0.000 1.243 891 H CB 0.343 29.976 29.762 -0.214 0.000 1.377 891 H HN 0.064 nan 8.280 nan 0.000 0.581 892 L N -0.323 120.996 121.223 0.160 0.000 2.467 892 L HA 0.078 4.419 4.340 0.001 0.000 0.213 892 L C 2.423 179.398 176.870 0.175 0.000 1.053 892 L CA 0.382 55.344 54.840 0.204 0.000 0.847 892 L CB -0.007 42.148 42.059 0.161 0.000 1.075 892 L HN 0.000 nan 8.230 nan 0.000 0.479 893 R N 0.424 120.987 120.500 0.104 0.000 2.159 893 R HA -0.297 4.044 4.340 0.001 0.000 0.252 893 R C 1.537 177.889 176.300 0.087 0.000 1.144 893 R CA 2.803 58.946 56.100 0.073 0.000 0.961 893 R CB -0.337 29.986 30.300 0.038 0.000 0.877 893 R HN 0.424 nan 8.270 nan 0.000 0.444 894 D N -0.924 119.547 120.400 0.118 0.000 2.137 894 D HA -0.093 4.548 4.640 0.001 0.000 0.202 894 D C 1.468 177.888 176.300 0.199 0.000 0.970 894 D CA 0.767 54.843 54.000 0.127 0.000 0.837 894 D CB -0.268 40.615 40.800 0.139 0.000 0.981 894 D HN 0.143 nan 8.370 nan 0.000 0.475 895 F N 2.106 122.075 119.950 0.031 0.000 2.095 895 F HA -0.150 4.378 4.527 0.001 0.000 0.298 895 F C 1.946 177.750 175.800 0.006 0.000 1.104 895 F CA 1.381 59.392 58.000 0.018 0.000 1.232 895 F CB -0.471 38.541 39.000 0.019 0.000 0.987 895 F HN 0.007 nan 8.300 nan 0.000 0.475 896 E N -0.581 119.633 120.200 0.023 0.000 2.153 896 E HA -0.215 4.135 4.350 0.001 0.000 0.194 896 E C 2.358 178.895 176.600 -0.105 0.000 0.988 896 E CA 1.000 57.336 56.400 -0.106 0.000 0.811 896 E CB -0.213 29.481 29.700 -0.011 0.000 0.746 896 E HN 0.411 nan 8.360 nan 0.000 0.466 897 R N 0.759 121.233 120.500 -0.043 0.000 2.073 897 R HA -0.130 4.210 4.340 0.001 0.000 0.229 897 R C 2.420 178.660 176.300 -0.100 0.000 1.120 897 R CA 1.304 57.367 56.100 -0.062 0.000 0.967 897 R CB -0.145 30.137 30.300 -0.030 0.000 0.862 897 R HN 0.238 nan 8.270 nan 0.000 0.436 898 E N 1.101 121.270 120.200 -0.050 0.000 2.085 898 E HA -0.213 4.138 4.350 0.001 0.000 0.194 898 E C 1.876 178.408 176.600 -0.114 0.000 0.994 898 E CA 1.283 57.663 56.400 -0.035 0.000 0.801 898 E CB -0.100 29.680 29.700 0.133 0.000 0.743 898 E HN 0.300 nan 8.360 nan 0.000 0.453 899 I N 1.122 121.565 120.570 -0.211 0.000 2.226 899 I HA -0.235 3.936 4.170 0.001 0.000 0.245 899 I C 2.390 178.352 176.117 -0.260 0.000 1.100 899 I CA 1.044 62.188 61.300 -0.260 0.000 1.374 899 I CB -0.254 37.519 38.000 -0.378 0.000 1.057 899 I HN 0.103 nan 8.210 nan 0.000 0.413 900 E N 0.713 120.782 120.200 -0.218 0.000 2.106 900 E HA -0.145 4.206 4.350 0.001 0.000 0.192 900 E C 2.314 178.794 176.600 -0.200 0.000 0.984 900 E CA 1.059 57.340 56.400 -0.199 0.000 0.806 900 E CB -0.194 29.430 29.700 -0.127 0.000 0.750 900 E HN 0.449 nan 8.360 nan 0.000 0.458 901 I N 0.627 121.056 120.570 -0.235 0.000 2.127 901 I HA -0.261 3.909 4.170 0.001 0.000 0.241 901 I C 2.471 178.402 176.117 -0.310 0.000 1.075 901 I CA 0.962 62.051 61.300 -0.351 0.000 1.334 901 I CB -0.777 36.904 38.000 -0.531 0.000 1.040 901 I HN 0.154 nan 8.210 nan 0.000 0.405 902 L N 1.141 122.184 121.223 -0.301 0.000 2.056 902 L HA -0.153 4.187 4.340 0.001 0.000 0.207 902 L C 2.513 179.260 176.870 -0.204 0.000 1.078 902 L CA 1.820 56.490 54.840 -0.282 0.000 0.749 902 L CB -0.844 41.157 42.059 -0.097 0.000 0.901 902 L HN 0.099 nan 8.230 nan 0.000 0.433 903 K N -0.740 119.449 120.400 -0.352 0.000 2.218 903 K HA -0.189 4.132 4.320 0.001 0.000 0.205 903 K C 1.969 178.446 176.600 -0.205 0.000 1.046 903 K CA 1.560 57.547 56.287 -0.501 0.000 0.933 903 K CB -0.132 31.921 32.500 -0.746 0.000 0.728 903 K HN 0.602 nan 8.250 nan 0.000 0.454 904 S N -0.230 115.396 115.700 -0.122 0.000 2.558 904 S HA 0.083 4.554 4.470 0.001 0.000 0.217 904 S C 0.645 175.284 174.600 0.065 0.000 0.975 904 S CA -0.353 57.839 58.200 -0.015 0.000 0.912 904 S CB -0.038 63.186 63.200 0.040 0.000 0.776 904 S HN 0.135 nan 8.310 nan 0.000 0.526 905 L N 1.904 123.169 121.223 0.070 0.000 2.264 905 L HA 0.505 4.845 4.340 0.001 0.000 0.289 905 L C -0.468 176.537 176.870 0.224 0.000 1.044 905 L CA -0.325 54.657 54.840 0.235 0.000 0.807 905 L CB 1.257 43.375 42.059 0.098 0.000 1.192 905 L HN 0.219 nan 8.230 nan 0.000 0.425 906 Q N 3.574 123.538 119.800 0.275 0.000 2.490 906 Q HA 0.414 4.755 4.340 0.001 0.000 0.255 906 Q C -1.184 174.720 176.000 -0.160 0.000 0.997 906 Q CA -0.367 55.472 55.803 0.060 0.000 0.709 906 Q CB 1.716 30.485 28.738 0.053 0.000 1.255 906 Q HN 0.439 nan 8.270 nan 0.000 0.486 907 H N 1.153 120.076 119.070 -0.244 0.000 3.046 907 H HA 0.144 4.701 4.556 0.001 0.000 0.363 907 H C -0.355 174.884 175.328 -0.149 0.000 1.203 907 H CA -0.429 55.400 56.048 -0.364 0.000 1.169 907 H CB 1.984 31.374 29.762 -0.620 0.000 1.851 907 H HN 0.458 nan 8.280 nan 0.000 0.546 908 D N 1.294 121.374 120.400 -0.535 0.000 2.221 908 D HA -0.115 4.526 4.640 0.001 0.000 0.204 908 D C 0.444 176.780 176.300 0.059 0.000 0.982 908 D CA 1.055 54.941 54.000 -0.190 0.000 0.857 908 D CB 0.334 40.993 40.800 -0.235 0.000 0.934 908 D HN 0.412 nan 8.370 nan 0.000 0.475 909 N N 0.097 119.017 118.700 0.365 0.000 2.321 909 N HA 0.179 4.920 4.740 0.001 0.000 0.242 909 N C -0.296 175.353 175.510 0.232 0.000 1.141 909 N CA 0.004 53.214 53.050 0.266 0.000 0.864 909 N CB 1.478 40.108 38.487 0.237 0.000 1.100 909 N HN 0.206 nan 8.380 nan 0.000 0.510 910 I N 0.646 121.364 120.570 0.247 0.000 2.478 910 I HA 0.175 4.345 4.170 0.001 0.000 0.287 910 I C 0.317 176.566 176.117 0.221 0.000 1.042 910 I CA -0.840 60.624 61.300 0.273 0.000 1.067 910 I CB 2.750 40.924 38.000 0.289 0.000 1.233 910 I HN -0.254 nan 8.210 nan 0.000 0.431 911 V N 6.694 126.756 119.914 0.247 0.000 3.230 911 V HA -0.082 4.038 4.120 0.001 0.000 0.302 911 V C 0.365 176.566 176.094 0.177 0.000 1.158 911 V CA 0.643 63.052 62.300 0.181 0.000 1.279 911 V CB 0.895 32.828 31.823 0.184 0.000 0.983 911 V HN 0.724 nan 8.190 nan 0.000 0.506 912 K N 4.925 125.399 120.400 0.122 0.000 2.473 912 K HA 0.248 4.568 4.320 0.001 0.000 0.246 912 K C -0.843 175.819 176.600 0.104 0.000 1.011 912 K CA -0.707 55.646 56.287 0.110 0.000 0.984 912 K CB 0.532 33.073 32.500 0.068 0.000 1.250 912 K HN 0.713 nan 8.250 nan 0.000 0.454 913 Y N 3.698 124.008 120.300 0.017 0.000 2.944 913 Y HA -0.219 4.331 4.550 0.001 0.000 0.340 913 Y C 0.499 176.389 175.900 -0.017 0.000 1.275 913 Y CA 1.268 59.358 58.100 -0.017 0.000 1.590 913 Y CB 0.630 39.075 38.460 -0.025 0.000 1.218 913 Y HN 0.590 nan 8.280 nan 0.000 0.576 914 K N 4.145 124.139 120.400 -0.676 0.000 2.313 914 K HA 0.348 4.668 4.320 0.001 0.000 0.197 914 K C 0.584 176.725 176.600 -0.764 0.000 1.061 914 K CA 0.559 56.531 56.287 -0.525 0.000 0.980 914 K CB 0.561 32.827 32.500 -0.392 0.000 0.888 914 K HN 0.957 nan 8.250 nan 0.000 0.502 915 G N 0.331 108.243 108.800 -1.480 0.000 2.333 915 G HA2 0.226 4.187 3.960 0.001 0.000 0.288 915 G HA3 0.226 4.187 3.960 0.001 0.000 0.288 915 G C -1.622 172.976 174.900 -0.504 0.000 1.286 915 G CA -0.426 44.181 45.100 -0.822 0.000 0.865 915 G HN -0.005 nan 8.290 nan 0.000 0.506 916 V N -3.288 116.573 119.914 -0.088 0.000 3.141 916 V HA 0.876 4.997 4.120 0.001 0.000 0.312 916 V C -0.374 175.666 176.094 -0.090 0.000 1.157 916 V CA -0.733 61.492 62.300 -0.126 0.000 1.041 916 V CB 1.365 33.124 31.823 -0.107 0.000 1.071 916 V HN 1.934 nan 8.190 nan 0.000 0.441 917 C N 2.371 121.550 119.300 -0.202 0.000 2.505 917 C HA 0.736 5.197 4.460 0.001 0.000 0.342 917 C C -0.974 173.890 174.990 -0.211 0.000 1.121 917 C CA -0.520 58.448 59.018 -0.083 0.000 1.306 917 C CB -0.217 27.523 27.740 -0.002 0.000 1.897 917 C HN 0.841 nan 8.230 nan 0.000 0.446 918 Y N 3.972 124.308 120.300 0.060 0.000 2.308 918 Y HA 0.466 5.017 4.550 0.001 0.000 0.329 918 Y C 1.252 177.182 175.900 0.049 0.000 1.111 918 Y CA 0.137 58.269 58.100 0.054 0.000 1.179 918 Y CB 1.087 39.574 38.460 0.044 0.000 1.201 918 Y HN 0.730 nan 8.280 nan 0.000 0.483 925 L N 2.146 123.425 121.223 0.094 0.000 2.360 925 L HA 0.392 4.733 4.340 0.001 0.000 0.276 925 L C -0.563 176.364 176.870 0.096 0.000 1.121 925 L CA 0.168 54.990 54.840 -0.029 0.000 0.845 925 L CB 0.488 42.559 42.059 0.020 0.000 1.143 925 L HN 0.202 nan 8.230 nan 0.000 0.452 926 K N 4.866 125.233 120.400 -0.055 0.000 2.422 926 K HA 0.437 4.758 4.320 0.001 0.000 0.251 926 K C -1.418 175.140 176.600 -0.069 0.000 0.933 926 K CA -0.864 55.451 56.287 0.047 0.000 0.798 926 K CB 2.754 35.253 32.500 -0.002 0.000 1.238 926 K HN 0.328 nan 8.250 nan 0.000 0.428 927 L N 4.201 125.442 121.223 0.030 0.000 2.280 927 L HA 0.416 4.757 4.340 0.001 0.000 0.287 927 L C -1.047 175.742 176.870 -0.135 0.000 1.023 927 L CA -0.438 54.358 54.840 -0.073 0.000 0.819 927 L CB 0.737 42.799 42.059 0.005 0.000 1.212 927 L HN 0.459 nan 8.230 nan 0.000 0.420 928 I N 6.200 126.566 120.570 -0.341 0.000 2.315 928 I HA 0.339 4.510 4.170 0.001 0.000 0.291 928 I C 0.101 175.960 176.117 -0.431 0.000 1.006 928 I CA -0.090 60.908 61.300 -0.502 0.000 1.265 928 I CB 0.836 38.208 38.000 -1.048 0.000 1.387 928 I HN 0.743 nan 8.210 nan 0.000 0.475 929 M N 4.454 123.915 119.600 -0.232 0.000 2.777 929 M HA 0.353 4.834 4.480 0.001 0.000 0.307 929 M C 0.258 176.506 176.300 -0.086 0.000 1.228 929 M CA -0.822 54.402 55.300 -0.126 0.000 0.871 929 M CB 1.820 34.421 32.600 0.001 0.000 1.721 929 M HN 0.533 nan 8.290 nan 0.000 0.487 930 E N 0.884 121.067 120.200 -0.028 0.000 2.442 930 E HA -0.084 4.267 4.350 0.001 0.000 0.262 930 E C -1.466 175.178 176.600 0.074 0.000 1.004 930 E CA -0.061 56.354 56.400 0.026 0.000 0.928 930 E CB 0.438 30.153 29.700 0.026 0.000 0.937 930 E HN 0.552 nan 8.360 nan 0.000 0.446 931 Y N 4.222 124.504 120.300 -0.030 0.000 2.327 931 Y HA 0.319 4.869 4.550 0.001 0.000 0.336 931 Y C -1.030 174.855 175.900 -0.025 0.000 1.035 931 Y CA -0.831 57.250 58.100 -0.031 0.000 1.165 931 Y CB 0.668 39.105 38.460 -0.038 0.000 1.181 931 Y HN 0.490 nan 8.280 nan 0.000 0.494 932 L N 9.813 130.641 121.223 -0.658 0.000 2.280 932 L HA 0.349 4.690 4.340 0.001 0.000 0.287 932 L C -1.528 174.801 176.870 -0.900 0.000 1.023 932 L CA -1.897 52.587 54.840 -0.593 0.000 0.819 932 L CB 1.800 43.699 42.059 -0.267 0.000 1.212 932 L HN 0.600 nan 8.230 nan 0.000 0.420 933 P HA -0.115 nan 4.420 nan 0.000 0.233 933 P C 0.692 177.663 177.300 -0.549 0.000 1.167 933 P CA 1.035 63.735 63.100 -0.667 0.000 0.770 933 P CB 0.138 31.601 31.700 -0.395 0.000 0.837 934 Y N -0.171 119.942 120.300 -0.312 0.000 2.457 934 Y HA 0.348 4.899 4.550 0.001 0.000 0.263 934 Y C 1.860 177.644 175.900 -0.194 0.000 1.164 934 Y CA 0.699 58.632 58.100 -0.279 0.000 1.274 934 Y CB -0.240 37.897 38.460 -0.538 0.000 1.097 934 Y HN 0.061 nan 8.280 nan 0.000 0.523 935 G N 0.405 109.149 108.800 -0.093 0.000 2.642 935 G HA2 -0.262 3.698 3.960 0.001 0.000 0.231 935 G HA3 -0.262 3.698 3.960 0.001 0.000 0.231 935 G C -0.055 174.830 174.900 -0.025 0.000 1.338 935 G CA -0.406 44.676 45.100 -0.030 0.000 0.883 935 G HN 0.558 nan 8.290 nan 0.000 0.570 936 S N -0.571 115.140 115.700 0.018 0.000 2.585 936 S HA 0.503 4.974 4.470 0.001 0.000 0.273 936 S C 1.694 176.320 174.600 0.044 0.000 1.339 936 S CA 0.155 58.361 58.200 0.010 0.000 1.028 936 S CB 1.525 64.736 63.200 0.018 0.000 0.906 936 S HN 1.288 nan 8.310 nan 0.000 0.528 937 L N 1.332 122.556 121.223 0.003 0.000 2.042 937 L HA -0.134 4.207 4.340 0.001 0.000 0.210 937 L C 3.041 179.967 176.870 0.094 0.000 1.076 937 L CA 1.635 56.490 54.840 0.025 0.000 0.749 937 L CB -0.425 41.605 42.059 -0.050 0.000 0.893 937 L HN 0.932 nan 8.230 nan 0.000 0.432 938 R N -0.010 120.534 120.500 0.072 0.000 2.112 938 R HA -0.243 4.097 4.340 0.001 0.000 0.242 938 R C 1.791 178.152 176.300 0.103 0.000 1.137 938 R CA 2.487 58.638 56.100 0.085 0.000 0.944 938 R CB -0.204 30.143 30.300 0.077 0.000 0.857 938 R HN 0.439 nan 8.270 nan 0.000 0.435 939 D N -1.044 119.429 120.400 0.122 0.000 2.194 939 D HA -0.141 4.500 4.640 0.001 0.000 0.204 939 D C 1.587 178.012 176.300 0.209 0.000 0.964 939 D CA 0.773 54.855 54.000 0.136 0.000 0.846 939 D CB -0.395 40.482 40.800 0.128 0.000 0.962 939 D HN 0.295 nan 8.370 nan 0.000 0.490 940 Y N 1.613 121.977 120.300 0.108 0.000 2.145 940 Y HA -0.169 4.382 4.550 0.001 0.000 0.286 940 Y C 2.079 178.104 175.900 0.209 0.000 1.145 940 Y CA 1.038 59.240 58.100 0.170 0.000 1.148 940 Y CB -0.426 38.062 38.460 0.046 0.000 0.981 940 Y HN -0.065 nan 8.280 nan 0.000 0.507 941 L N 0.474 121.714 121.223 0.028 0.000 2.109 941 L HA -0.108 4.232 4.340 0.001 0.000 0.207 941 L C 2.416 179.289 176.870 0.006 0.000 1.086 941 L CA 1.792 56.593 54.840 -0.065 0.000 0.760 941 L CB -0.964 41.082 42.059 -0.021 0.000 0.910 941 L HN 0.370 nan 8.230 nan 0.000 0.437 942 Q N -0.432 119.391 119.800 0.038 0.000 2.020 942 Q HA -0.263 4.077 4.340 0.001 0.000 0.202 942 Q C 2.154 178.143 176.000 -0.018 0.000 0.982 942 Q CA 2.044 57.869 55.803 0.036 0.000 0.838 942 Q CB -0.002 28.765 28.738 0.047 0.000 0.899 942 Q HN 0.461 nan 8.270 nan 0.000 0.423 943 K N -1.155 119.218 120.400 -0.045 0.000 2.288 943 K HA -0.087 4.234 4.320 0.001 0.000 0.201 943 K C 0.062 176.397 176.600 -0.441 0.000 1.048 943 K CA 0.844 56.993 56.287 -0.230 0.000 0.956 943 K CB 0.215 32.567 32.500 -0.246 0.000 0.746 943 K HN 0.257 nan 8.250 nan 0.000 0.461 944 H N -0.753 118.233 119.070 -0.141 0.000 2.674 944 H HA 0.112 4.669 4.556 0.001 0.000 0.235 944 H C 0.219 175.455 175.328 -0.153 0.000 1.330 944 H CA -0.371 55.559 56.048 -0.196 0.000 1.052 944 H CB 0.582 30.090 29.762 -0.423 0.000 1.954 944 H HN 0.078 nan 8.280 nan 0.000 0.566 945 K N 0.058 120.457 120.400 -0.001 0.000 2.044 945 K HA 0.060 4.380 4.320 0.001 0.000 0.204 945 K C 0.469 177.062 176.600 -0.012 0.000 1.045 945 K CA 0.760 57.090 56.287 0.071 0.000 0.951 945 K CB 0.586 33.098 32.500 0.021 0.000 0.738 945 K HN 0.247 nan 8.250 nan 0.000 0.443 946 E N 0.346 120.499 120.200 -0.078 0.000 3.383 946 E HA -0.326 4.024 4.350 0.001 0.000 0.447 946 E C 1.216 177.813 176.600 -0.005 0.000 1.596 946 E CA 2.335 58.715 56.400 -0.035 0.000 1.229 946 E CB -0.826 28.868 29.700 -0.010 0.000 1.375 946 E HN 0.411 nan 8.360 nan 0.000 0.443 947 R N 0.820 121.337 120.500 0.029 0.000 2.320 947 R HA 0.304 4.645 4.340 0.001 0.000 0.211 947 R C 0.251 176.574 176.300 0.038 0.000 0.931 947 R CA 0.261 56.383 56.100 0.037 0.000 1.071 947 R CB -0.036 30.302 30.300 0.064 0.000 1.025 947 R HN 0.213 nan 8.270 nan 0.000 0.495 948 I N 2.399 123.003 120.570 0.057 0.000 2.420 948 I HA 0.124 4.294 4.170 0.001 0.000 0.282 948 I C -0.619 175.581 176.117 0.138 0.000 1.019 948 I CA -1.080 60.273 61.300 0.087 0.000 1.130 948 I CB 1.220 39.285 38.000 0.109 0.000 1.262 948 I HN 0.039 nan 8.210 nan 0.000 0.454 949 D N 3.441 123.875 120.400 0.057 0.000 2.432 949 D HA 0.134 4.774 4.640 0.001 0.000 0.258 949 D C 0.968 177.333 176.300 0.108 0.000 1.146 949 D CA -0.291 53.751 54.000 0.070 0.000 1.015 949 D CB 0.565 41.368 40.800 0.006 0.000 1.107 949 D HN 0.467 nan 8.370 nan 0.000 0.529 950 H N -0.741 118.348 119.070 0.032 0.000 2.394 950 H HA -0.123 4.433 4.556 0.001 0.000 0.297 950 H C 1.907 177.235 175.328 0.001 0.000 1.113 950 H CA 0.903 56.967 56.048 0.027 0.000 1.277 950 H CB 0.104 29.983 29.762 0.195 0.000 1.370 950 H HN 0.315 nan 8.280 nan 0.000 0.506 951 I N 0.765 121.406 120.570 0.119 0.000 2.179 951 I HA -0.262 3.908 4.170 0.001 0.000 0.242 951 I C 2.396 178.467 176.117 -0.078 0.000 1.088 951 I CA 1.082 62.404 61.300 0.035 0.000 1.357 951 I CB -0.052 37.964 38.000 0.026 0.000 1.051 951 I HN 0.134 nan 8.210 nan 0.000 0.409 952 K N 0.476 120.781 120.400 -0.159 0.000 2.097 952 K HA -0.112 4.209 4.320 0.001 0.000 0.206 952 K C 2.072 178.262 176.600 -0.683 0.000 1.049 952 K CA 1.347 57.384 56.287 -0.416 0.000 0.933 952 K CB -0.434 31.829 32.500 -0.394 0.000 0.717 952 K HN 0.364 nan 8.250 nan 0.000 0.442 953 L N 0.555 121.531 121.223 -0.412 0.000 2.083 953 L HA -0.157 4.183 4.340 0.001 0.000 0.209 953 L C 2.368 179.169 176.870 -0.116 0.000 1.083 953 L CA 0.926 55.557 54.840 -0.347 0.000 0.752 953 L CB -0.404 41.282 42.059 -0.621 0.000 0.899 953 L HN 0.124 nan 8.230 nan 0.000 0.433 954 L N -0.796 120.410 121.223 -0.028 0.000 2.156 954 L HA -0.182 4.158 4.340 0.001 0.000 0.208 954 L C 2.639 179.535 176.870 0.042 0.000 1.095 954 L CA 0.875 55.763 54.840 0.080 0.000 0.770 954 L CB -0.457 41.666 42.059 0.108 0.000 0.914 954 L HN 0.372 nan 8.230 nan 0.000 0.439 955 Q N -0.229 119.535 119.800 -0.060 0.000 2.061 955 Q HA -0.248 4.093 4.340 0.001 0.000 0.204 955 Q C 2.311 178.365 176.000 0.089 0.000 0.984 955 Q CA 2.006 57.787 55.803 -0.036 0.000 0.846 955 Q CB -0.098 28.562 28.738 -0.130 0.000 0.902 955 Q HN 0.387 nan 8.270 nan 0.000 0.421 956 Y N 0.428 120.758 120.300 0.051 0.000 2.145 956 Y HA -0.176 4.375 4.550 0.001 0.000 0.286 956 Y C 2.629 178.590 175.900 0.102 0.000 1.145 956 Y CA 1.566 59.698 58.100 0.054 0.000 1.148 956 Y CB -1.177 37.300 38.460 0.028 0.000 0.981 956 Y HN 0.146 nan 8.280 nan 0.000 0.507 957 T N -0.764 113.966 114.554 0.293 0.000 2.699 957 T HA -0.251 4.100 4.350 0.001 0.000 0.268 957 T C 2.266 177.161 174.700 0.325 0.000 1.036 957 T CA 1.903 64.201 62.100 0.330 0.000 1.147 957 T CB -0.573 68.479 68.868 0.307 0.000 0.862 957 T HN 0.395 nan 8.240 nan 0.000 0.446 958 S N 0.631 116.463 115.700 0.221 0.000 2.383 958 S HA -0.136 4.335 4.470 0.001 0.000 0.227 958 S C 2.117 176.803 174.600 0.143 0.000 1.026 958 S CA 1.239 59.535 58.200 0.160 0.000 0.981 958 S CB -0.282 62.988 63.200 0.116 0.000 0.818 958 S HN 0.563 nan 8.310 nan 0.000 0.472 959 Q N 0.117 120.014 119.800 0.162 0.000 2.172 959 Q HA 0.063 4.403 4.340 0.001 0.000 0.200 959 Q C 2.119 178.188 176.000 0.114 0.000 0.964 959 Q CA 1.462 57.349 55.803 0.140 0.000 0.855 959 Q CB -0.267 28.561 28.738 0.149 0.000 0.918 959 Q HN 0.581 nan 8.270 nan 0.000 0.444 960 I N 0.158 120.821 120.570 0.155 0.000 2.163 960 I HA -0.364 3.806 4.170 0.001 0.000 0.243 960 I C 2.277 178.402 176.117 0.013 0.000 1.085 960 I CA 0.904 62.284 61.300 0.133 0.000 1.347 960 I CB -0.377 37.788 38.000 0.275 0.000 1.044 960 I HN 0.311 nan 8.210 nan 0.000 0.408 961 C N 0.811 120.131 119.300 0.032 0.000 2.413 961 C HA -0.169 4.291 4.460 0.001 0.000 0.276 961 C C 2.726 177.629 174.990 -0.145 0.000 1.248 961 C CA 0.850 59.795 59.018 -0.122 0.000 1.742 961 C CB -1.052 26.667 27.740 -0.036 0.000 2.017 961 C HN 0.440 nan 8.230 nan 0.000 0.481 962 K N 0.452 120.826 120.400 -0.043 0.000 2.097 962 K HA -0.069 4.252 4.320 0.001 0.000 0.206 962 K C 2.246 178.719 176.600 -0.211 0.000 1.049 962 K CA 1.652 57.924 56.287 -0.026 0.000 0.933 962 K CB -0.473 32.093 32.500 0.110 0.000 0.717 962 K HN 0.623 nan 8.250 nan 0.000 0.442 963 G N 1.025 109.672 108.800 -0.254 0.000 2.396 963 G HA2 -0.174 3.787 3.960 0.001 0.000 0.214 963 G HA3 -0.174 3.787 3.960 0.001 0.000 0.214 963 G C 1.492 176.242 174.900 -0.251 0.000 1.166 963 G CA 0.208 45.079 45.100 -0.382 0.000 0.793 963 G HN 0.022 nan 8.290 nan 0.000 0.533 964 M N 0.656 120.037 119.600 -0.365 0.000 2.117 964 M HA 0.008 4.488 4.480 0.001 0.000 0.262 964 M C 2.272 178.286 176.300 -0.476 0.000 1.065 964 M CA 1.068 56.008 55.300 -0.601 0.000 1.114 964 M CB -0.843 30.853 32.600 -1.507 0.000 1.361 964 M HN 0.268 nan 8.290 nan 0.000 0.408 965 E N -0.031 119.961 120.200 -0.346 0.000 2.118 965 E HA -0.232 4.119 4.350 0.001 0.000 0.195 965 E C 1.904 178.493 176.600 -0.019 0.000 0.992 965 E CA 1.432 57.789 56.400 -0.071 0.000 0.804 965 E CB -0.551 29.157 29.700 0.013 0.000 0.741 965 E HN 0.519 nan 8.360 nan 0.000 0.458 966 Y N -0.065 120.117 120.300 -0.196 0.000 2.242 966 Y HA -0.102 4.448 4.550 0.001 0.000 0.291 966 Y C 1.851 177.681 175.900 -0.116 0.000 1.137 966 Y CA 1.231 59.238 58.100 -0.156 0.000 1.181 966 Y CB -0.440 37.855 38.460 -0.275 0.000 0.989 966 Y HN 0.091 nan 8.280 nan 0.000 0.527 967 L N 0.369 121.524 121.223 -0.113 0.000 1.971 967 L HA -0.183 4.157 4.340 0.001 0.000 0.215 967 L C 2.786 179.579 176.870 -0.129 0.000 1.072 967 L CA 2.378 57.173 54.840 -0.075 0.000 0.758 967 L CB -1.467 40.665 42.059 0.121 0.000 0.889 967 L HN 0.382 nan 8.230 nan 0.000 0.433 968 G N -2.490 106.286 108.800 -0.040 0.000 2.469 968 G HA2 -0.314 3.647 3.960 0.001 0.000 0.220 968 G HA3 -0.314 3.647 3.960 0.001 0.000 0.220 968 G C 1.582 176.427 174.900 -0.091 0.000 1.136 968 G CA 1.380 46.477 45.100 -0.006 0.000 0.759 968 G HN 0.385 nan 8.290 nan 0.000 0.562 969 T N 0.026 114.493 114.554 -0.145 0.000 2.778 969 T HA -0.103 4.248 4.350 0.001 0.000 0.269 969 T C 2.191 176.716 174.700 -0.291 0.000 1.050 969 T CA 1.652 63.642 62.100 -0.184 0.000 1.137 969 T CB -0.133 68.620 68.868 -0.191 0.000 0.860 969 T HN 0.343 nan 8.240 nan 0.000 0.468 970 K N -0.389 119.726 120.400 -0.475 0.000 2.358 970 K HA 0.292 4.613 4.320 0.001 0.000 0.197 970 K C 0.427 176.667 176.600 -0.600 0.000 1.025 970 K CA -0.136 55.730 56.287 -0.703 0.000 1.104 970 K CB 0.432 32.176 32.500 -1.260 0.000 0.855 970 K HN 0.091 nan 8.250 nan 0.000 0.531 971 R N -0.012 120.312 120.500 -0.293 0.000 3.656 971 R HA -0.167 4.174 4.340 0.001 0.000 0.297 971 R C -1.159 175.213 176.300 0.120 0.000 1.166 971 R CA 0.382 56.441 56.100 -0.068 0.000 0.799 971 R CB -1.857 28.417 30.300 -0.043 0.000 1.285 971 R HN 0.085 nan 8.270 nan 0.000 0.477 972 Y N 0.882 121.177 120.300 -0.008 0.000 2.327 972 Y HA 0.331 4.882 4.550 0.001 0.000 0.336 972 Y C 1.003 176.956 175.900 0.088 0.000 1.035 972 Y CA -1.645 56.468 58.100 0.022 0.000 1.165 972 Y CB 0.760 39.217 38.460 -0.005 0.000 1.181 972 Y HN -0.041 nan 8.280 nan 0.000 0.494 973 I N 3.855 124.580 120.570 0.260 0.000 2.315 973 I HA 0.109 4.279 4.170 0.001 0.000 0.291 973 I C 1.145 177.389 176.117 0.211 0.000 1.006 973 I CA -0.641 60.802 61.300 0.238 0.000 1.265 973 I CB 0.825 38.949 38.000 0.205 0.000 1.387 973 I HN 0.745 nan 8.210 nan 0.000 0.475 974 H N 7.349 126.528 119.070 0.183 0.000 2.261 974 H HA 0.039 4.596 4.556 0.001 0.000 0.301 974 H C 0.728 176.102 175.328 0.076 0.000 1.067 974 H CA 2.330 58.469 56.048 0.152 0.000 1.297 974 H CB 0.372 30.228 29.762 0.157 0.000 1.377 974 H HN 0.607 nan 8.280 nan 0.000 0.492 975 R N -1.471 119.177 120.500 0.248 0.000 3.408 975 R HA -0.148 4.193 4.340 0.001 0.000 0.494 975 R C -0.759 175.650 176.300 0.182 0.000 0.800 975 R CA 0.905 57.057 56.100 0.087 0.000 1.331 975 R CB -1.737 28.426 30.300 -0.228 0.000 2.035 975 R HN 0.462 nan 8.270 nan 0.000 0.464 976 D N 0.313 120.933 120.400 0.366 0.000 3.120 976 D HA 0.199 4.840 4.640 0.001 0.000 0.331 976 D C -0.603 175.923 176.300 0.378 0.000 1.595 976 D CA -0.158 54.011 54.000 0.281 0.000 0.771 976 D CB 0.358 41.175 40.800 0.029 0.000 1.274 976 D HN 0.082 nan 8.370 nan 0.000 0.503 977 L N 1.508 122.959 121.223 0.380 0.000 2.477 977 L HA 0.527 4.868 4.340 0.001 0.000 0.272 977 L C 0.141 177.134 176.870 0.205 0.000 1.157 977 L CA 0.246 55.192 54.840 0.176 0.000 0.889 977 L CB 0.553 42.771 42.059 0.266 0.000 1.158 977 L HN 0.244 nan 8.230 nan 0.000 0.473 978 A N 1.592 124.463 122.820 0.086 0.000 2.594 978 A HA 0.367 4.687 4.320 0.001 0.000 0.296 978 A C 0.534 178.158 177.584 0.068 0.000 1.056 978 A CA -0.009 52.062 52.037 0.057 0.000 0.693 978 A CB 0.980 19.726 19.000 -0.423 0.000 1.278 978 A HN 0.755 nan 8.150 nan 0.000 0.408 979 T N -0.514 114.133 114.554 0.155 0.000 2.849 979 T HA -0.242 4.109 4.350 0.001 0.000 0.270 979 T C 1.539 176.258 174.700 0.032 0.000 1.066 979 T CA 1.816 63.970 62.100 0.089 0.000 1.130 979 T CB -0.554 68.382 68.868 0.114 0.000 0.864 979 T HN 0.928 nan 8.240 nan 0.000 0.481 980 R N 1.087 121.591 120.500 0.008 0.000 2.237 980 R HA 0.083 4.423 4.340 0.001 0.000 0.219 980 R C 1.457 177.733 176.300 -0.040 0.000 1.080 980 R CA 1.220 57.309 56.100 -0.019 0.000 0.995 980 R CB -0.399 29.869 30.300 -0.053 0.000 0.875 980 R HN 0.307 nan 8.270 nan 0.000 0.462 981 N N 0.279 118.950 118.700 -0.049 0.000 2.205 981 N HA 0.140 4.881 4.740 0.001 0.000 0.201 981 N C -0.451 175.013 175.510 -0.076 0.000 1.128 981 N CA 0.036 53.050 53.050 -0.061 0.000 0.867 981 N CB 0.588 39.054 38.487 -0.035 0.000 0.996 981 N HN 0.099 nan 8.380 nan 0.000 0.503 982 I N 1.447 121.983 120.570 -0.057 0.000 2.440 982 I HA 0.270 4.440 4.170 0.001 0.000 0.294 982 I C 0.155 176.228 176.117 -0.074 0.000 0.995 982 I CA -0.877 60.383 61.300 -0.066 0.000 1.306 982 I CB 0.979 38.947 38.000 -0.054 0.000 1.407 982 I HN -0.159 nan 8.210 nan 0.000 0.501 983 L N 6.431 127.600 121.223 -0.089 0.000 2.362 983 L HA 0.535 4.876 4.340 0.001 0.000 0.271 983 L C -0.622 176.149 176.870 -0.164 0.000 1.002 983 L CA -0.608 54.170 54.840 -0.104 0.000 0.818 983 L CB 2.037 44.052 42.059 -0.074 0.000 1.298 983 L HN 0.263 nan 8.230 nan 0.000 0.420 984 V N 4.985 124.772 119.914 -0.212 0.000 2.348 984 V HA 0.261 4.382 4.120 0.001 0.000 0.270 984 V C 1.022 176.987 176.094 -0.216 0.000 1.037 984 V CA -0.245 61.858 62.300 -0.328 0.000 0.872 984 V CB 0.944 32.419 31.823 -0.580 0.000 1.002 984 V HN 0.960 nan 8.190 nan 0.000 0.464 985 E N 4.719 124.808 120.200 -0.185 0.000 2.051 985 E HA -0.066 4.284 4.350 0.001 0.000 0.189 985 E C 0.682 177.256 176.600 -0.044 0.000 0.979 985 E CA 1.317 57.659 56.400 -0.096 0.000 0.803 985 E CB 0.393 30.051 29.700 -0.071 0.000 0.761 985 E HN 0.958 nan 8.360 nan 0.000 0.451 986 N N -1.954 116.628 118.700 -0.197 0.000 3.344 986 N HA -0.002 4.739 4.740 0.001 0.000 0.296 986 N C 0.078 175.277 175.510 -0.518 0.000 1.571 986 N CA -0.560 52.283 53.050 -0.345 0.000 0.844 986 N CB 0.228 38.647 38.487 -0.113 0.000 1.718 986 N HN -0.123 nan 8.380 nan 0.000 0.589 987 E N -1.146 118.777 120.200 -0.462 0.000 2.209 987 E HA -0.119 4.231 4.350 0.001 0.000 0.196 987 E C -0.052 176.576 176.600 0.046 0.000 0.993 987 E CA 1.200 57.464 56.400 -0.227 0.000 0.819 987 E CB -0.093 29.537 29.700 -0.116 0.000 0.745 987 E HN 0.447 nan 8.360 nan 0.000 0.477 988 N N -0.137 118.575 118.700 0.019 0.000 2.184 988 N HA 0.065 4.806 4.740 0.001 0.000 0.206 988 N C -0.407 175.183 175.510 0.134 0.000 1.151 988 N CA 0.087 53.195 53.050 0.096 0.000 0.878 988 N CB 0.949 39.451 38.487 0.025 0.000 1.014 988 N HN -0.021 nan 8.380 nan 0.000 0.512 989 R N 1.060 121.597 120.500 0.061 0.000 2.510 989 R HA 0.351 4.692 4.340 0.001 0.000 0.287 989 R C -1.315 174.930 176.300 -0.091 0.000 1.084 989 R CA -0.493 55.618 56.100 0.018 0.000 0.934 989 R CB 1.370 31.666 30.300 -0.007 0.000 1.201 989 R HN -0.107 nan 8.270 nan 0.000 0.431 990 V N 0.282 120.155 119.914 -0.069 0.000 2.769 990 V HA 0.715 4.836 4.120 0.001 0.000 0.312 990 V C -0.822 175.251 176.094 -0.035 0.000 1.058 990 V CA -0.842 61.374 62.300 -0.139 0.000 0.952 990 V CB 1.999 33.668 31.823 -0.257 0.000 1.019 990 V HN 0.732 nan 8.190 nan 0.000 0.445 991 K N 3.139 123.516 120.400 -0.038 0.000 2.426 991 K HA 0.632 4.952 4.320 0.001 0.000 0.251 991 K C -1.041 175.567 176.600 0.014 0.000 0.941 991 K CA -0.841 55.463 56.287 0.027 0.000 0.808 991 K CB 2.752 35.279 32.500 0.045 0.000 1.265 991 K HN 0.704 nan 8.250 nan 0.000 0.432 992 I N 1.516 122.118 120.570 0.054 0.000 2.598 992 I HA 0.002 4.172 4.170 0.001 0.000 0.284 992 I C 1.178 177.305 176.117 0.017 0.000 1.140 992 I CA 0.441 61.738 61.300 -0.006 0.000 1.420 992 I CB 0.557 38.568 38.000 0.020 0.000 1.387 992 I HN 0.947 nan 8.210 nan 0.000 0.553 993 G N 4.212 112.938 108.800 -0.123 0.000 2.944 993 G HA2 0.113 4.073 3.960 0.001 0.000 0.223 993 G HA3 0.113 4.073 3.960 0.001 0.000 0.223 993 G C -0.237 174.619 174.900 -0.072 0.000 1.071 993 G CA 0.114 45.190 45.100 -0.040 0.000 0.806 993 G HN 0.660 nan 8.290 nan 0.000 0.538 994 D N -1.643 118.555 120.400 -0.336 0.000 2.803 994 D HA 0.490 5.131 4.640 0.001 0.000 0.218 994 D C -1.107 174.767 176.300 -0.710 0.000 1.245 994 D CA -0.659 53.179 54.000 -0.271 0.000 0.821 994 D CB 1.308 42.026 40.800 -0.137 0.000 1.626 994 D HN -0.107 nan 8.370 nan 0.000 0.487 995 F N 1.593 121.538 119.950 -0.008 0.000 2.815 995 F HA 0.334 4.862 4.527 0.001 0.000 0.335 995 F C 1.791 177.505 175.800 -0.143 0.000 1.179 995 F CA -0.555 57.364 58.000 -0.135 0.000 1.204 995 F CB 1.180 40.137 39.000 -0.072 0.000 1.050 995 F HN 0.527 nan 8.300 nan 0.000 0.510 996 G N 0.439 109.214 108.800 -0.041 0.000 2.462 996 G HA2 -0.173 3.788 3.960 0.001 0.000 0.220 996 G HA3 -0.173 3.788 3.960 0.001 0.000 0.220 996 G C 1.330 176.209 174.900 -0.035 0.000 1.121 996 G CA 0.894 45.992 45.100 -0.004 0.000 0.758 996 G HN 0.406 nan 8.290 nan 0.000 0.559 997 L N 0.476 121.623 121.223 -0.127 0.000 2.766 997 L HA 0.177 4.518 4.340 0.001 0.000 0.242 997 L C 0.453 177.221 176.870 -0.169 0.000 1.136 997 L CA -0.231 54.526 54.840 -0.137 0.000 0.933 997 L CB 0.325 42.287 42.059 -0.161 0.000 1.241 997 L HN -0.048 nan 8.230 nan 0.000 0.522 998 T N 2.189 116.643 114.554 -0.166 0.000 2.916 998 T HA 0.174 4.525 4.350 0.001 0.000 0.303 998 T C 0.283 174.911 174.700 -0.119 0.000 1.025 998 T CA 0.262 62.287 62.100 -0.125 0.000 1.142 998 T CB 0.871 69.713 68.868 -0.044 0.000 0.947 998 T HN 0.031 nan 8.240 nan 0.000 0.544 999 K N 1.640 121.992 120.400 -0.080 0.000 2.400 999 K HA 0.546 4.866 4.320 0.001 0.000 0.246 999 K C -0.928 175.681 176.600 0.016 0.000 0.995 999 K CA -0.893 55.361 56.287 -0.054 0.000 0.840 999 K CB 2.132 34.618 32.500 -0.023 0.000 1.293 999 K HN 0.302 nan 8.250 nan 0.000 0.445 1000 V N 2.186 122.134 119.914 0.055 0.000 2.368 1000 V HA 0.182 4.303 4.120 0.001 0.000 0.266 1000 V C 0.832 176.992 176.094 0.109 0.000 1.045 1000 V CA -0.926 61.474 62.300 0.166 0.000 0.899 1000 V CB 0.162 32.096 31.823 0.185 0.000 1.006 1000 V HN 0.605 nan 8.190 nan 0.000 0.470 1001 L N 7.733 129.026 121.223 0.118 0.000 3.819 1001 L HA -0.113 4.228 4.340 0.001 0.000 0.439 1001 L C -1.145 175.766 176.870 0.068 0.000 0.914 1001 L CA -0.351 54.543 54.840 0.090 0.000 0.756 1001 L CB -0.571 41.538 42.059 0.084 0.000 1.225 1001 L HN 0.561 nan 8.230 nan 0.000 0.806 1002 P HA -0.223 nan 4.420 nan 0.000 0.277 1002 P C -0.055 177.266 177.300 0.034 0.000 1.237 1002 P CA 0.483 63.607 63.100 0.041 0.000 0.819 1002 P CB 0.507 32.230 31.700 0.038 0.000 0.841 1003 Q N -0.187 119.628 119.800 0.024 0.000 2.140 1003 Q HA 0.019 4.360 4.340 0.001 0.000 0.227 1003 Q C 0.461 176.469 176.000 0.013 0.000 0.798 1003 Q CA -0.061 55.753 55.803 0.017 0.000 0.987 1003 Q CB 0.314 29.060 28.738 0.014 0.000 1.161 1003 Q HN 0.440 nan 8.270 nan 0.000 0.480 1004 D N -0.625 119.783 120.400 0.015 0.000 2.417 1004 D HA 0.094 4.734 4.640 0.001 0.000 0.207 1004 D C 0.065 176.373 176.300 0.014 0.000 1.075 1004 D CA 0.035 54.042 54.000 0.012 0.000 0.851 1004 D CB 0.542 41.348 40.800 0.010 0.000 0.976 1004 D HN -0.068 nan 8.370 nan 0.000 0.505 1005 K N 0.771 121.183 120.400 0.020 0.000 2.316 1005 K HA 0.343 4.663 4.320 0.001 0.000 0.251 1005 K C 0.079 176.698 176.600 0.030 0.000 0.934 1005 K CA -0.520 55.781 56.287 0.023 0.000 0.802 1005 K CB 2.848 35.363 32.500 0.025 0.000 1.171 1005 K HN -0.093 nan 8.250 nan 0.000 0.426 1010 V N 2.411 122.478 119.914 0.255 0.000 2.733 1010 V HA 0.682 4.802 4.120 0.001 0.000 0.306 1010 V C -1.971 174.244 176.094 0.202 0.000 1.084 1010 V CA -0.468 61.926 62.300 0.158 0.000 0.905 1010 V CB 1.939 33.784 31.823 0.037 0.000 1.010 1010 V HN 0.668 nan 8.190 nan 0.000 0.424 1011 K N 4.784 125.261 120.400 0.130 0.000 2.502 1011 K HA 0.603 4.924 4.320 0.001 0.000 0.254 1011 K C -0.641 176.019 176.600 0.100 0.000 0.947 1011 K CA -0.189 56.177 56.287 0.132 0.000 0.834 1011 K CB 1.621 34.183 32.500 0.103 0.000 1.112 1011 K HN 0.841 nan 8.250 nan 0.000 0.427 1012 E N 4.321 124.590 120.200 0.117 0.000 2.191 1012 E HA 0.348 4.698 4.350 0.001 0.000 0.274 1012 E C -2.075 174.605 176.600 0.133 0.000 0.948 1012 E CA -2.248 54.226 56.400 0.124 0.000 0.802 1012 E CB 0.993 30.780 29.700 0.146 0.000 1.137 1012 E HN 0.547 nan 8.360 nan 0.000 0.397 1013 P HA -0.016 nan 4.420 nan 0.000 0.264 1013 P C 0.508 177.925 177.300 0.195 0.000 1.183 1013 P CA 0.525 63.712 63.100 0.144 0.000 0.763 1013 P CB 0.570 32.346 31.700 0.127 0.000 0.807 1014 G N 3.060 111.932 108.800 0.120 0.000 2.509 1014 G HA2 -0.177 3.784 3.960 0.001 0.000 0.256 1014 G HA3 -0.177 3.784 3.960 0.001 0.000 0.256 1014 G C -0.855 174.061 174.900 0.027 0.000 1.152 1014 G CA -0.341 44.810 45.100 0.085 0.000 0.951 1014 G HN 0.611 nan 8.290 nan 0.000 0.559 1015 E N 1.128 121.313 120.200 -0.024 0.000 2.134 1015 E HA 0.661 5.012 4.350 0.001 0.000 0.278 1015 E C -0.340 176.195 176.600 -0.109 0.000 0.959 1015 E CA -0.255 56.102 56.400 -0.072 0.000 0.783 1015 E CB 1.471 31.121 29.700 -0.084 0.000 1.095 1015 E HN 0.445 nan 8.360 nan 0.000 0.399 1016 S N 3.337 118.954 115.700 -0.137 0.000 2.565 1016 S HA 0.429 4.900 4.470 0.001 0.000 0.290 1016 S C -2.184 172.204 174.600 -0.354 0.000 1.150 1016 S CA -1.312 56.752 58.200 -0.227 0.000 1.058 1016 S CB 1.048 64.099 63.200 -0.249 0.000 1.032 1016 S HN 0.298 nan 8.310 nan 0.000 0.510 1017 P HA 0.160 nan 4.420 nan 0.000 0.230 1017 P C 0.761 177.823 177.300 -0.397 0.000 1.791 1017 P CA -0.126 62.818 63.100 -0.261 0.000 1.020 1017 P CB -0.789 30.787 31.700 -0.207 0.000 1.977 1018 I N -3.881 116.342 120.570 -0.578 0.000 2.567 1018 I HA -0.140 4.030 4.170 0.001 0.000 0.257 1018 I C 1.011 176.917 176.117 -0.352 0.000 1.184 1018 I CA 1.187 62.080 61.300 -0.678 0.000 1.451 1018 I CB -0.923 36.679 38.000 -0.663 0.000 1.089 1018 I HN -0.150 nan 8.210 nan 0.000 0.441 1019 F N -0.071 119.988 119.950 0.183 0.000 2.811 1019 F HA 0.127 4.654 4.527 0.001 0.000 0.301 1019 F C 1.723 177.648 175.800 0.208 0.000 1.151 1019 F CA 0.253 58.345 58.000 0.154 0.000 1.412 1019 F CB -0.507 38.612 39.000 0.199 0.000 1.113 1019 F HN 0.213 nan 8.300 nan 0.000 0.579 1020 W N -1.962 119.530 121.300 0.320 0.000 3.103 1020 W HA 0.119 4.779 4.660 0.001 0.000 0.325 1020 W C -0.040 176.816 176.519 0.562 0.000 1.170 1020 W CA -0.274 57.342 57.345 0.452 0.000 1.712 1020 W CB 0.088 29.786 29.460 0.397 0.000 1.068 1020 W HN -0.204 nan 8.180 nan 0.000 0.592 1021 Y N 1.432 121.916 120.300 0.306 0.000 2.346 1021 Y HA 0.346 4.896 4.550 0.001 0.000 0.330 1021 Y C 0.880 176.485 175.900 -0.491 0.000 1.178 1021 Y CA -1.385 56.735 58.100 0.033 0.000 1.331 1021 Y CB 0.177 38.618 38.460 -0.031 0.000 1.253 1021 Y HN -0.233 nan 8.280 nan 0.000 0.529 1022 A N 6.086 128.522 122.820 -0.641 0.000 2.386 1022 A HA 0.291 4.611 4.320 0.001 0.000 0.248 1022 A C -1.529 175.512 177.584 -0.906 0.000 1.082 1022 A CA -1.176 50.044 52.037 -1.362 0.000 0.789 1022 A CB -0.071 18.579 19.000 -0.584 0.000 1.025 1022 A HN 0.572 nan 8.150 nan 0.000 0.490 1023 P HA -0.196 nan 4.420 nan 0.000 0.216 1023 P C 1.251 178.346 177.300 -0.342 0.000 1.150 1023 P CA 1.589 64.386 63.100 -0.505 0.000 0.837 1023 P CB 0.014 31.489 31.700 -0.374 0.000 0.786 1024 E N -0.033 119.965 120.200 -0.336 0.000 2.265 1024 E HA -0.112 4.238 4.350 0.001 0.000 0.196 1024 E C 1.452 177.837 176.600 -0.359 0.000 0.996 1024 E CA 1.337 57.572 56.400 -0.274 0.000 0.832 1024 E CB -1.103 28.464 29.700 -0.222 0.000 0.756 1024 E HN 0.169 nan 8.360 nan 0.000 0.491 1025 S N 0.622 116.025 115.700 -0.493 0.000 2.446 1025 S HA 0.141 4.612 4.470 0.001 0.000 0.225 1025 S C 2.036 176.430 174.600 -0.345 0.000 1.016 1025 S CA 0.251 58.007 58.200 -0.741 0.000 0.943 1025 S CB -0.048 62.487 63.200 -1.108 0.000 0.786 1025 S HN 0.193 nan 8.310 nan 0.000 0.508 1026 L N 1.307 122.421 121.223 -0.182 0.000 2.095 1026 L HA -0.063 4.278 4.340 0.001 0.000 0.204 1026 L C 2.856 179.691 176.870 -0.057 0.000 1.080 1026 L CA 1.577 56.397 54.840 -0.033 0.000 0.759 1026 L CB -0.885 41.124 42.059 -0.083 0.000 0.914 1026 L HN 0.444 nan 8.230 nan 0.000 0.439 1027 T N -4.257 110.235 114.554 -0.103 0.000 3.010 1027 T HA 0.009 4.359 4.350 0.001 0.000 0.252 1027 T C 1.461 176.115 174.700 -0.075 0.000 1.047 1027 T CA 0.409 62.467 62.100 -0.070 0.000 1.140 1027 T CB 0.050 68.877 68.868 -0.069 0.000 0.885 1027 T HN 0.275 nan 8.240 nan 0.000 0.464 1028 E N 0.733 120.861 120.200 -0.120 0.000 2.511 1028 E HA 0.279 4.629 4.350 0.001 0.000 0.209 1028 E C 0.061 176.589 176.600 -0.119 0.000 0.986 1028 E CA -0.034 56.302 56.400 -0.106 0.000 0.974 1028 E CB 0.559 30.192 29.700 -0.111 0.000 1.030 1028 E HN 0.317 nan 8.360 nan 0.000 0.490 1029 S N 0.961 116.556 115.700 -0.176 0.000 3.561 1029 S HA -0.161 4.310 4.470 0.001 0.000 0.318 1029 S C -0.103 174.319 174.600 -0.296 0.000 1.181 1029 S CA 0.917 59.021 58.200 -0.160 0.000 0.916 1029 S CB -1.078 62.153 63.200 0.051 0.000 0.966 1029 S HN 0.233 nan 8.310 nan 0.000 0.550 1030 K N 0.377 120.475 120.400 -0.503 0.000 2.211 1030 K HA 0.572 4.892 4.320 0.001 0.000 0.275 1030 K C -0.584 175.589 176.600 -0.712 0.000 1.024 1030 K CA -0.078 55.979 56.287 -0.383 0.000 0.887 1030 K CB 0.633 32.998 32.500 -0.226 0.000 1.084 1030 K HN 0.134 nan 8.250 nan 0.000 0.463 1031 F N 0.899 120.814 119.950 -0.059 0.000 2.495 1031 F HA 0.393 4.921 4.527 0.001 0.000 0.327 1031 F C 0.447 176.254 175.800 0.011 0.000 1.103 1031 F CA -0.580 57.393 58.000 -0.045 0.000 0.949 1031 F CB 2.060 41.030 39.000 -0.051 0.000 1.142 1031 F HN 0.488 nan 8.300 nan 0.000 0.457 1032 S N -0.039 115.767 115.700 0.177 0.000 2.625 1032 S HA 0.438 4.908 4.470 0.001 0.000 0.271 1032 S C 0.141 174.854 174.600 0.188 0.000 1.161 1032 S CA -0.886 57.402 58.200 0.147 0.000 0.820 1032 S CB 1.224 64.471 63.200 0.078 0.000 1.137 1032 S HN 0.276 nan 8.310 nan 0.000 0.470 1033 V N 1.288 121.311 119.914 0.181 0.000 2.313 1033 V HA -0.283 3.837 4.120 0.001 0.000 0.253 1033 V C 2.994 179.189 176.094 0.168 0.000 1.070 1033 V CA 2.886 65.319 62.300 0.222 0.000 1.057 1033 V CB -1.708 30.222 31.823 0.179 0.000 0.653 1033 V HN 1.041 nan 8.190 nan 0.000 0.450 1034 A N 0.439 123.319 122.820 0.101 0.000 1.930 1034 A HA -0.190 4.130 4.320 0.001 0.000 0.217 1034 A C 2.517 180.196 177.584 0.159 0.000 1.175 1034 A CA 2.133 54.216 52.037 0.076 0.000 0.627 1034 A CB -0.692 18.342 19.000 0.057 0.000 0.815 1034 A HN 0.735 nan 8.150 nan 0.000 0.443 1035 S N -0.164 115.631 115.700 0.158 0.000 2.423 1035 S HA -0.156 4.314 4.470 0.001 0.000 0.231 1035 S C 1.346 176.154 174.600 0.346 0.000 1.014 1035 S CA 1.376 59.695 58.200 0.198 0.000 0.965 1035 S CB -0.396 62.824 63.200 0.033 0.000 0.785 1035 S HN 0.470 nan 8.310 nan 0.000 0.495 1036 D N 1.397 122.011 120.400 0.357 0.000 2.144 1036 D HA 0.016 4.656 4.640 0.001 0.000 0.200 1036 D C 2.038 178.655 176.300 0.529 0.000 0.978 1036 D CA 0.794 55.089 54.000 0.491 0.000 0.833 1036 D CB -0.332 40.809 40.800 0.568 0.000 0.961 1036 D HN 0.338 nan 8.370 nan 0.000 0.470 1037 V N 0.784 120.844 119.914 0.242 0.000 2.358 1037 V HA -0.176 3.945 4.120 0.001 0.000 0.246 1037 V C 2.182 178.457 176.094 0.301 0.000 1.047 1037 V CA 1.074 63.379 62.300 0.008 0.000 1.035 1037 V CB -0.439 31.181 31.823 -0.338 0.000 0.658 1037 V HN 0.385 nan 8.190 nan 0.000 0.452 1038 W N 1.298 122.726 121.300 0.212 0.000 2.302 1038 W HA -0.274 4.386 4.660 0.000 0.000 0.320 1038 W C 2.518 179.314 176.519 0.463 0.000 1.241 1038 W CA 2.510 60.059 57.345 0.341 0.000 1.264 1038 W CB -0.694 28.935 29.460 0.282 0.000 1.154 1038 W HN 0.322 nan 8.180 nan 0.000 0.483 1039 S N 0.514 116.689 115.700 0.791 0.000 2.382 1039 S HA -0.225 4.246 4.470 0.001 0.000 0.228 1039 S C 1.539 176.492 174.600 0.588 0.000 1.027 1039 S CA 1.503 60.146 58.200 0.738 0.000 0.991 1039 S CB -1.056 62.557 63.200 0.689 0.000 0.823 1039 S HN 0.357 nan 8.310 nan 0.000 0.469 1040 F N 2.737 122.942 119.950 0.426 0.000 2.120 1040 F HA -0.116 4.412 4.527 0.001 0.000 0.300 1040 F C 2.249 178.194 175.800 0.242 0.000 1.095 1040 F CA 1.443 59.655 58.000 0.353 0.000 1.249 1040 F CB -0.986 38.267 39.000 0.421 0.000 0.995 1040 F HN 0.216 nan 8.300 nan 0.000 0.480 1041 G N 0.103 108.953 108.800 0.084 0.000 2.440 1041 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 1041 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 1041 G C 1.683 176.652 174.900 0.114 0.000 1.154 1041 G CA 1.389 46.365 45.100 -0.207 0.000 0.767 1041 G HN 0.378 nan 8.290 nan 0.000 0.552 1042 V N 0.542 120.725 119.914 0.447 0.000 2.407 1042 V HA -0.165 3.956 4.120 0.001 0.000 0.248 1042 V C 2.999 179.266 176.094 0.288 0.000 1.055 1042 V CA 1.377 63.889 62.300 0.353 0.000 1.049 1042 V CB -0.521 31.351 31.823 0.082 0.000 0.662 1042 V HN 0.246 nan 8.190 nan 0.000 0.455 1043 V N -0.045 120.016 119.914 0.246 0.000 2.332 1043 V HA -0.265 3.856 4.120 0.001 0.000 0.248 1043 V C 2.402 178.529 176.094 0.055 0.000 1.055 1043 V CA 2.288 64.698 62.300 0.183 0.000 1.038 1043 V CB -0.609 31.265 31.823 0.085 0.000 0.651 1043 V HN 0.530 nan 8.190 nan 0.000 0.450 1044 L N -0.572 120.575 121.223 -0.126 0.000 2.056 1044 L HA -0.158 4.182 4.340 0.001 0.000 0.207 1044 L C 2.294 179.265 176.870 0.169 0.000 1.078 1044 L CA 2.053 56.846 54.840 -0.079 0.000 0.749 1044 L CB -0.990 40.870 42.059 -0.332 0.000 0.901 1044 L HN 0.478 nan 8.230 nan 0.000 0.433 1045 Y N 0.766 121.121 120.300 0.090 0.000 2.128 1045 Y HA -0.300 4.251 4.550 0.001 0.000 0.284 1045 Y C 2.362 178.346 175.900 0.141 0.000 1.154 1045 Y CA 2.342 60.547 58.100 0.174 0.000 1.149 1045 Y CB -0.267 38.351 38.460 0.264 0.000 0.976 1045 Y HN 0.390 nan 8.280 nan 0.000 0.505 1046 E N 0.320 120.621 120.200 0.169 0.000 2.070 1046 E HA -0.254 4.096 4.350 0.001 0.000 0.197 1046 E C 2.262 178.822 176.600 -0.068 0.000 1.004 1046 E CA 1.758 58.196 56.400 0.063 0.000 0.805 1046 E CB -0.402 29.437 29.700 0.232 0.000 0.744 1046 E HN 0.523 nan 8.360 nan 0.000 0.451 1047 L N -0.170 121.022 121.223 -0.051 0.000 1.989 1047 L HA -0.202 4.138 4.340 0.001 0.000 0.211 1047 L C 2.393 178.966 176.870 -0.494 0.000 1.071 1047 L CA 1.313 56.008 54.840 -0.241 0.000 0.749 1047 L CB -0.482 41.468 42.059 -0.183 0.000 0.890 1047 L HN 0.119 nan 8.230 nan 0.000 0.431 1048 F N 0.139 119.932 119.950 -0.262 0.000 2.451 1048 F HA -0.151 4.376 4.527 0.001 0.000 0.299 1048 F C 2.686 178.413 175.800 -0.122 0.000 1.101 1048 F CA 1.438 59.309 58.000 -0.216 0.000 1.436 1048 F CB -0.592 38.298 39.000 -0.183 0.000 1.074 1048 F HN 0.200 nan 8.300 nan 0.000 0.553 1049 T N -4.353 110.112 114.554 -0.148 0.000 3.113 1049 T HA -0.132 4.219 4.350 0.001 0.000 0.256 1049 T C 0.598 175.349 174.700 0.085 0.000 1.131 1049 T CA 0.229 62.264 62.100 -0.108 0.000 1.074 1049 T CB -0.989 67.701 68.868 -0.297 0.000 0.944 1049 T HN 0.415 nan 8.240 nan 0.000 0.516 1050 Y N 1.582 121.821 120.300 -0.101 0.000 4.079 1050 Y HA -0.212 4.339 4.550 0.001 0.000 0.223 1050 Y C 0.453 176.329 175.900 -0.041 0.000 1.155 1050 Y CA 0.307 58.363 58.100 -0.073 0.000 1.805 1050 Y CB -2.235 36.184 38.460 -0.068 0.000 1.571 1050 Y HN 0.296 nan 8.280 nan 0.000 0.654 1051 I N -1.169 119.424 120.570 0.039 0.000 6.679 1051 I HA -0.311 3.860 4.170 0.001 0.000 0.126 1051 I C 0.758 176.913 176.117 0.064 0.000 1.811 1051 I CA 1.099 62.434 61.300 0.060 0.000 2.117 1051 I CB -1.817 36.226 38.000 0.072 0.000 3.492 1051 I HN 0.578 nan 8.210 nan 0.000 0.193 1052 E N 1.900 122.131 120.200 0.052 0.000 2.324 1052 E HA 0.076 4.426 4.350 0.001 0.000 0.271 1052 E C 1.267 177.889 176.600 0.038 0.000 1.028 1052 E CA -0.246 56.176 56.400 0.037 0.000 0.890 1052 E CB 0.846 30.559 29.700 0.021 0.000 1.004 1052 E HN 0.330 nan 8.360 nan 0.000 0.431 1053 K N 1.424 121.846 120.400 0.036 0.000 2.026 1053 K HA -0.141 4.180 4.320 0.001 0.000 0.208 1053 K C 2.021 178.641 176.600 0.032 0.000 1.048 1053 K CA 1.565 57.877 56.287 0.043 0.000 0.929 1053 K CB -0.065 32.456 32.500 0.036 0.000 0.713 1053 K HN 0.512 nan 8.250 nan 0.000 0.439 1054 S N 0.902 116.612 115.700 0.017 0.000 2.500 1054 S HA -0.058 4.413 4.470 0.001 0.000 0.239 1054 S C 1.434 176.036 174.600 0.002 0.000 0.989 1054 S CA 0.939 59.142 58.200 0.005 0.000 0.951 1054 S CB 0.006 63.205 63.200 -0.002 0.000 0.759 1054 S HN 0.132 nan 8.310 nan 0.000 0.523 1055 K N 1.763 122.174 120.400 0.019 0.000 2.374 1055 K HA 0.221 4.541 4.320 0.001 0.000 0.202 1055 K C 0.733 177.386 176.600 0.088 0.000 1.040 1055 K CA 0.379 56.687 56.287 0.035 0.000 1.085 1055 K CB 0.600 33.106 32.500 0.011 0.000 0.873 1055 K HN 0.590 nan 8.250 nan 0.000 0.539 1056 S N 1.768 117.510 115.700 0.071 0.000 2.559 1056 S HA 0.038 4.508 4.470 0.001 0.000 0.282 1056 S C -1.802 172.782 174.600 -0.026 0.000 1.336 1056 S CA -0.698 57.563 58.200 0.101 0.000 1.037 1056 S CB 0.888 64.164 63.200 0.127 0.000 0.853 1056 S HN -0.165 nan 8.310 nan 0.000 0.523 1057 P HA -0.105 nan 4.420 nan 0.000 0.217 1057 P C -1.462 175.569 177.300 -0.449 0.000 1.162 1057 P CA 1.697 64.519 63.100 -0.463 0.000 0.901 1057 P CB -1.193 30.035 31.700 -0.786 0.000 0.793 1058 P HA -0.210 nan 4.420 nan 0.000 0.214 1058 P C 1.515 178.511 177.300 -0.507 0.000 1.163 1058 P CA 2.302 64.938 63.100 -0.772 0.000 0.889 1058 P CB -0.748 30.906 31.700 -0.077 0.000 0.790 1059 A N 0.009 122.695 122.820 -0.223 0.000 1.873 1059 A HA -0.271 4.049 4.320 0.001 0.000 0.218 1059 A C 2.259 179.732 177.584 -0.185 0.000 1.193 1059 A CA 1.886 53.837 52.037 -0.144 0.000 0.629 1059 A CB -1.370 17.591 19.000 -0.064 0.000 0.826 1059 A HN 0.105 nan 8.150 nan 0.000 0.447 1060 E N -0.831 119.222 120.200 -0.245 0.000 2.038 1060 E HA -0.178 4.172 4.350 0.001 0.000 0.195 1060 E C 1.846 178.267 176.600 -0.298 0.000 1.000 1060 E CA 1.243 57.467 56.400 -0.294 0.000 0.803 1060 E CB -0.511 28.943 29.700 -0.411 0.000 0.750 1060 E HN 0.629 nan 8.360 nan 0.000 0.448 1061 F N 0.608 120.338 119.950 -0.366 0.000 2.134 1061 F HA -0.178 4.349 4.527 0.000 0.000 0.299 1061 F C 2.490 178.149 175.800 -0.234 0.000 1.097 1061 F CA 0.942 58.751 58.000 -0.318 0.000 1.264 1061 F CB -0.538 38.219 39.000 -0.406 0.000 1.001 1061 F HN 0.023 nan 8.300 nan 0.000 0.479 1062 M N -0.323 119.201 119.600 -0.127 0.000 2.108 1062 M HA -0.204 4.276 4.480 0.001 0.000 0.261 1062 M C 2.289 178.577 176.300 -0.021 0.000 1.066 1062 M CA 1.541 56.815 55.300 -0.044 0.000 1.107 1062 M CB -1.207 31.352 32.600 -0.067 0.000 1.356 1062 M HN 0.114 nan 8.290 nan 0.000 0.406 1063 R N -0.485 119.985 120.500 -0.051 0.000 2.083 1063 R HA -0.127 4.214 4.340 0.001 0.000 0.237 1063 R C 2.237 178.522 176.300 -0.026 0.000 1.137 1063 R CA 1.565 57.641 56.100 -0.040 0.000 0.951 1063 R CB -0.413 29.853 30.300 -0.056 0.000 0.851 1063 R HN 0.379 nan 8.270 nan 0.000 0.434 1064 M N -0.018 119.572 119.600 -0.017 0.000 2.202 1064 M HA -0.171 4.309 4.480 0.001 0.000 0.262 1064 M C 2.127 178.438 176.300 0.017 0.000 1.063 1064 M CA 1.562 56.868 55.300 0.010 0.000 1.097 1064 M CB -0.036 32.593 32.600 0.049 0.000 1.382 1064 M HN 0.161 nan 8.290 nan 0.000 0.413 1065 I N -0.947 119.640 120.570 0.029 0.000 2.584 1065 I HA 0.042 4.212 4.170 0.001 0.000 0.255 1065 I C 0.665 176.745 176.117 -0.061 0.000 1.145 1065 I CA 0.432 61.730 61.300 -0.003 0.000 1.462 1065 I CB -0.006 38.027 38.000 0.055 0.000 1.102 1065 I HN 0.436 nan 8.210 nan 0.000 0.433 1066 G N 2.168 110.948 108.800 -0.034 0.000 3.380 1066 G HA2 -0.182 3.778 3.960 0.001 0.000 0.685 1066 G HA3 -0.182 3.778 3.960 0.001 0.000 0.685 1066 G C -0.091 174.801 174.900 -0.014 0.000 1.136 1066 G CA -0.627 44.450 45.100 -0.039 0.000 1.011 1066 G HN 0.133 nan 8.290 nan 0.000 0.471 1067 N N 0.606 119.306 118.700 0.000 0.000 2.696 1067 N HA -0.017 4.724 4.740 0.001 0.000 0.196 1067 N C 0.827 176.346 175.510 0.015 0.000 1.220 1067 N CA 1.124 54.184 53.050 0.017 0.000 0.940 1067 N CB 0.237 38.732 38.487 0.014 0.000 0.999 1067 N HN 0.614 nan 8.380 nan 0.000 0.447 1068 D N -0.894 119.505 120.400 -0.001 0.000 2.469 1068 D HA 0.088 4.729 4.640 0.001 0.000 0.215 1068 D C 1.690 177.983 176.300 -0.011 0.000 1.154 1068 D CA 0.102 54.102 54.000 -0.001 0.000 0.832 1068 D CB 0.263 41.059 40.800 -0.007 0.000 1.008 1068 D HN 0.274 nan 8.370 nan 0.000 0.506 1069 K N 0.369 120.751 120.400 -0.030 0.000 1.993 1069 K HA -0.007 4.313 4.320 0.001 0.000 0.222 1069 K C 1.219 177.861 176.600 0.071 0.000 1.021 1069 K CA 0.956 57.216 56.287 -0.045 0.000 1.023 1069 K CB -0.204 32.216 32.500 -0.133 0.000 0.799 1069 K HN -0.005 nan 8.250 nan 0.000 0.444 1070 Q N -4.161 115.715 119.800 0.127 0.000 2.816 1070 Q HA 0.477 4.817 4.340 0.001 0.000 0.351 1070 Q C 1.058 177.128 176.000 0.116 0.000 0.761 1070 Q CA 0.160 56.041 55.803 0.129 0.000 0.852 1070 Q CB 0.941 29.780 28.738 0.169 0.000 1.280 1070 Q HN 0.560 nan 8.270 nan 0.000 0.513 1071 G N -0.613 108.244 108.800 0.095 0.000 2.945 1071 G HA2 0.097 4.057 3.960 0.001 0.000 0.225 1071 G HA3 0.097 4.057 3.960 0.001 0.000 0.225 1071 G C 0.589 175.528 174.900 0.064 0.000 1.046 1071 G CA 0.216 45.365 45.100 0.081 0.000 0.842 1071 G HN 0.251 nan 8.290 nan 0.000 0.543 1072 Q N -0.574 119.262 119.800 0.060 0.000 2.369 1072 Q HA 0.275 4.616 4.340 0.001 0.000 0.254 1072 Q C 1.852 177.867 176.000 0.025 0.000 0.858 1072 Q CA -0.141 55.681 55.803 0.031 0.000 0.961 1072 Q CB 0.274 29.021 28.738 0.014 0.000 1.119 1072 Q HN 0.200 nan 8.270 nan 0.000 0.538 1073 M N 0.550 120.181 119.600 0.051 0.000 2.618 1073 M HA 0.061 4.542 4.480 0.001 0.000 0.240 1073 M C 1.687 177.990 176.300 0.005 0.000 1.123 1073 M CA 0.713 56.006 55.300 -0.011 0.000 1.060 1073 M CB -0.405 32.175 32.600 -0.033 0.000 1.535 1073 M HN 0.246 nan 8.290 nan 0.000 0.507 1074 I N -0.161 120.485 120.570 0.126 0.000 2.151 1074 I HA -0.328 3.843 4.170 0.001 0.000 0.243 1074 I C 2.218 178.371 176.117 0.060 0.000 1.080 1074 I CA 1.261 62.658 61.300 0.161 0.000 1.339 1074 I CB -0.289 37.793 38.000 0.137 0.000 1.039 1074 I HN 0.044 nan 8.210 nan 0.000 0.409 1075 V N 0.438 120.347 119.914 -0.008 0.000 2.287 1075 V HA -0.322 3.798 4.120 0.001 0.000 0.248 1075 V C 2.251 178.351 176.094 0.009 0.000 1.053 1075 V CA 1.985 64.258 62.300 -0.045 0.000 1.027 1075 V CB -0.861 30.931 31.823 -0.053 0.000 0.646 1075 V HN 0.349 nan 8.190 nan 0.000 0.447 1076 F N 1.137 120.981 119.950 -0.178 0.000 2.069 1076 F HA -0.210 4.317 4.527 0.000 0.000 0.298 1076 F C 2.643 178.332 175.800 -0.186 0.000 1.113 1076 F CA 2.025 59.891 58.000 -0.223 0.000 1.214 1076 F CB -0.790 38.014 39.000 -0.326 0.000 0.978 1076 F HN 0.275 nan 8.300 nan 0.000 0.474 1077 H N -0.426 118.576 119.070 -0.114 0.000 2.421 1077 H HA -0.124 4.433 4.556 0.002 0.000 0.298 1077 H C 2.247 177.474 175.328 -0.168 0.000 1.087 1077 H CA 1.651 57.574 56.048 -0.209 0.000 1.330 1077 H CB -0.813 28.911 29.762 -0.064 0.000 1.388 1077 H HN 0.372 nan 8.280 nan 0.000 0.526 1078 L N 0.490 121.703 121.223 -0.018 0.000 2.179 1078 L HA 0.014 4.355 4.340 0.001 0.000 0.208 1078 L C 2.179 178.956 176.870 -0.155 0.000 1.096 1078 L CA 0.979 55.759 54.840 -0.099 0.000 0.779 1078 L CB -0.381 41.597 42.059 -0.134 0.000 0.922 1078 L HN 0.043 nan 8.230 nan 0.000 0.443 1079 I N -0.553 119.931 120.570 -0.144 0.000 2.315 1079 I HA -0.178 3.993 4.170 0.001 0.000 0.248 1079 I C 2.333 178.362 176.117 -0.146 0.000 1.117 1079 I CA 0.764 61.983 61.300 -0.133 0.000 1.404 1079 I CB -0.226 37.734 38.000 -0.066 0.000 1.071 1079 I HN 0.285 nan 8.210 nan 0.000 0.419 1080 E N 0.411 120.478 120.200 -0.222 0.000 2.046 1080 E HA -0.199 4.152 4.350 0.001 0.000 0.190 1080 E C 2.104 178.641 176.600 -0.105 0.000 0.982 1080 E CA 0.999 57.273 56.400 -0.211 0.000 0.800 1080 E CB -0.481 29.011 29.700 -0.346 0.000 0.756 1080 E HN 0.315 nan 8.360 nan 0.000 0.449 1081 L N 1.014 122.189 121.223 -0.080 0.000 1.990 1081 L HA -0.194 4.146 4.340 0.001 0.000 0.213 1081 L C 2.308 179.184 176.870 0.010 0.000 1.072 1081 L CA 1.594 56.422 54.840 -0.018 0.000 0.755 1081 L CB -0.544 41.521 42.059 0.010 0.000 0.889 1081 L HN 0.079 nan 8.230 nan 0.000 0.432 1082 L N -0.832 120.382 121.223 -0.014 0.000 2.083 1082 L HA -0.226 4.114 4.340 0.001 0.000 0.209 1082 L C 2.649 179.550 176.870 0.051 0.000 1.083 1082 L CA 1.376 56.243 54.840 0.045 0.000 0.752 1082 L CB -0.627 41.429 42.059 -0.005 0.000 0.899 1082 L HN 0.284 nan 8.230 nan 0.000 0.433 1083 K N 0.169 120.568 120.400 -0.002 0.000 2.044 1083 K HA -0.153 4.168 4.320 0.001 0.000 0.210 1083 K C 1.265 177.877 176.600 0.020 0.000 1.049 1083 K CA 1.331 57.619 56.287 0.002 0.000 0.927 1083 K CB -0.131 32.352 32.500 -0.028 0.000 0.713 1083 K HN 0.306 nan 8.250 nan 0.000 0.443 1084 N N 1.683 120.391 118.700 0.013 0.000 2.413 1084 N HA -0.021 4.720 4.740 0.001 0.000 0.207 1084 N C -0.538 174.998 175.510 0.044 0.000 1.206 1084 N CA 0.267 53.330 53.050 0.022 0.000 0.832 1084 N CB 0.146 38.638 38.487 0.008 0.000 1.037 1084 N HN 0.157 nan 8.380 nan 0.000 0.467 1085 N N -0.071 118.670 118.700 0.068 0.000 2.725 1085 N HA -0.137 4.604 4.740 0.001 0.000 0.249 1085 N C 0.360 175.926 175.510 0.094 0.000 1.103 1085 N CA 0.985 54.091 53.050 0.093 0.000 0.707 1085 N CB -1.460 37.074 38.487 0.079 0.000 1.043 1085 N HN 0.372 nan 8.380 nan 0.000 0.553 1086 G N -0.178 108.677 108.800 0.091 0.000 2.442 1086 G HA2 0.498 4.459 3.960 0.001 0.000 0.249 1086 G HA3 0.498 4.459 3.960 0.001 0.000 0.249 1086 G C 0.182 175.161 174.900 0.131 0.000 1.263 1086 G CA -0.134 45.025 45.100 0.098 0.000 0.846 1086 G HN 0.303 nan 8.290 nan 0.000 0.555 1087 R N 0.451 120.996 120.500 0.074 0.000 2.663 1087 R HA 0.227 4.567 4.340 0.001 0.000 0.267 1087 R C -0.437 175.731 176.300 -0.220 0.000 1.038 1087 R CA -0.986 55.092 56.100 -0.036 0.000 0.886 1087 R CB 1.644 31.974 30.300 0.050 0.000 1.249 1087 R HN 0.460 nan 8.270 nan 0.000 0.463 1088 L N 4.446 125.292 121.223 -0.628 0.000 2.640 1088 L HA 0.048 4.389 4.340 0.001 0.000 0.280 1088 L C -1.659 175.138 176.870 -0.123 0.000 1.229 1088 L CA -0.809 53.585 54.840 -0.744 0.000 0.919 1088 L CB -0.059 41.174 42.059 -1.377 0.000 1.168 1088 L HN 0.328 nan 8.230 nan 0.000 0.496 1089 P HA -0.008 nan 4.420 nan 0.000 0.270 1089 P C -0.662 176.677 177.300 0.065 0.000 1.223 1089 P CA -0.487 62.630 63.100 0.028 0.000 0.785 1089 P CB 0.474 32.165 31.700 -0.015 0.000 0.923 1090 R N 2.499 122.721 120.500 -0.463 0.000 2.421 1090 R HA 0.155 4.496 4.340 0.001 0.000 0.305 1090 R C -2.018 174.163 176.300 -0.198 0.000 1.039 1090 R CA -1.205 54.457 56.100 -0.730 0.000 1.003 1090 R CB -0.659 28.862 30.300 -1.298 0.000 0.959 1090 R HN 0.336 nan 8.270 nan 0.000 0.427 1091 P HA -0.032 nan 4.420 nan 0.000 0.266 1091 P C -1.085 176.208 177.300 -0.012 0.000 1.195 1091 P CA 0.043 63.117 63.100 -0.044 0.000 0.768 1091 P CB 0.431 32.103 31.700 -0.047 0.000 0.838 1092 D N 1.885 122.288 120.400 0.005 0.000 2.648 1092 D HA 0.128 4.769 4.640 0.001 0.000 0.229 1092 D C 1.706 178.065 176.300 0.099 0.000 1.119 1092 D CA 2.049 56.064 54.000 0.024 0.000 0.850 1092 D CB -0.185 40.624 40.800 0.014 0.000 1.169 1092 D HN 0.694 nan 8.370 nan 0.000 0.489 1093 G N 1.722 110.578 108.800 0.094 0.000 2.267 1093 G HA2 -0.333 3.628 3.960 0.001 0.000 0.257 1093 G HA3 -0.333 3.628 3.960 0.001 0.000 0.257 1093 G C 0.727 175.802 174.900 0.291 0.000 0.998 1093 G CA 0.251 45.468 45.100 0.196 0.000 0.620 1093 G HN 0.779 nan 8.290 nan 0.000 0.529 1094 C N 3.836 123.224 119.300 0.147 0.000 2.648 1094 C HA 0.548 5.009 4.460 0.001 0.000 0.415 1094 C C -1.271 173.685 174.990 -0.056 0.000 1.366 1094 C CA -1.371 57.633 59.018 -0.024 0.000 1.756 1094 C CB -0.023 27.631 27.740 -0.144 0.000 2.549 1094 C HN 0.404 nan 8.230 nan 0.000 0.597 1095 P HA 0.126 nan 4.420 nan 0.000 0.268 1095 P C 0.461 177.716 177.300 -0.075 0.000 1.204 1095 P CA 0.276 63.344 63.100 -0.054 0.000 0.768 1095 P CB 0.510 32.180 31.700 -0.050 0.000 0.842 1096 D N 2.200 122.589 120.400 -0.019 0.000 2.239 1096 D HA -0.210 4.430 4.640 0.001 0.000 0.202 1096 D C 1.457 177.760 176.300 0.006 0.000 0.993 1096 D CA 1.485 55.502 54.000 0.029 0.000 0.874 1096 D CB 0.012 40.828 40.800 0.027 0.000 0.922 1096 D HN 0.660 nan 8.370 nan 0.000 0.464 1097 E N -0.131 120.041 120.200 -0.045 0.000 2.230 1097 E HA -0.043 4.307 4.350 0.001 0.000 0.192 1097 E C 1.932 178.458 176.600 -0.124 0.000 0.987 1097 E CA 0.207 56.565 56.400 -0.070 0.000 0.841 1097 E CB 0.036 29.703 29.700 -0.054 0.000 0.783 1097 E HN 0.164 nan 8.360 nan 0.000 0.481 1098 I N 0.749 121.206 120.570 -0.188 0.000 2.333 1098 I HA -0.179 3.992 4.170 0.001 0.000 0.246 1098 I C 2.281 178.243 176.117 -0.259 0.000 1.106 1098 I CA 1.048 62.162 61.300 -0.310 0.000 1.411 1098 I CB -1.076 36.536 38.000 -0.648 0.000 1.082 1098 I HN 0.138 nan 8.210 nan 0.000 0.420 1099 Y N 1.471 121.583 120.300 -0.313 0.000 2.274 1099 Y HA -0.205 4.345 4.550 0.001 0.000 0.290 1099 Y C 2.724 178.476 175.900 -0.247 0.000 1.145 1099 Y CA 1.491 59.439 58.100 -0.253 0.000 1.203 1099 Y CB -0.290 38.077 38.460 -0.154 0.000 0.984 1099 Y HN 0.013 nan 8.280 nan 0.000 0.533 1100 M N -0.837 118.607 119.600 -0.261 0.000 2.159 1100 M HA -0.223 4.258 4.480 0.001 0.000 0.263 1100 M C 2.021 178.116 176.300 -0.342 0.000 1.063 1100 M CA 1.768 56.887 55.300 -0.303 0.000 1.110 1100 M CB -0.290 32.215 32.600 -0.158 0.000 1.374 1100 M HN 0.337 nan 8.290 nan 0.000 0.411 1101 I N -0.216 120.179 120.570 -0.291 0.000 2.127 1101 I HA -0.399 3.771 4.170 0.001 0.000 0.241 1101 I C 2.440 178.297 176.117 -0.434 0.000 1.075 1101 I CA 1.622 62.763 61.300 -0.267 0.000 1.334 1101 I CB -0.333 37.574 38.000 -0.155 0.000 1.040 1101 I HN 0.353 nan 8.210 nan 0.000 0.405 1102 M N 0.136 119.372 119.600 -0.606 0.000 2.110 1102 M HA -0.275 4.206 4.480 0.001 0.000 0.257 1102 M C 2.451 177.851 176.300 -1.499 0.000 1.071 1102 M CA 2.894 57.525 55.300 -1.114 0.000 1.096 1102 M CB -0.674 31.279 32.600 -1.079 0.000 1.300 1102 M HN 0.469 nan 8.290 nan 0.000 0.411 1103 T N -2.568 111.329 114.554 -1.095 0.000 2.951 1103 T HA -0.087 4.264 4.350 0.001 0.000 0.268 1103 T C 1.410 175.828 174.700 -0.470 0.000 1.073 1103 T CA 1.315 62.969 62.100 -0.744 0.000 1.134 1103 T CB -0.498 68.008 68.868 -0.603 0.000 0.884 1103 T HN 0.479 nan 8.240 nan 0.000 0.479 1104 E N 0.137 120.077 120.200 -0.434 0.000 2.208 1104 E HA -0.015 4.335 4.350 0.001 0.000 0.193 1104 E C 2.145 178.587 176.600 -0.263 0.000 0.988 1104 E CA 0.889 57.126 56.400 -0.271 0.000 0.828 1104 E CB -0.299 29.274 29.700 -0.212 0.000 0.763 1104 E HN 0.580 nan 8.360 nan 0.000 0.478 1105 C N 0.318 119.362 119.300 -0.426 0.000 2.450 1105 C HA -0.059 4.402 4.460 0.001 0.000 0.279 1105 C C 1.076 175.872 174.990 -0.324 0.000 1.335 1105 C CA -0.226 58.583 59.018 -0.348 0.000 1.749 1105 C CB -0.725 26.777 27.740 -0.395 0.000 1.963 1105 C HN 0.516 nan 8.230 nan 0.000 0.501 1106 W N 2.365 123.321 121.300 -0.573 0.000 2.666 1106 W HA 0.306 4.967 4.660 0.002 0.000 0.445 1106 W C 0.377 176.720 176.519 -0.293 0.000 0.693 1106 W CA -1.007 55.706 57.345 -1.054 0.000 2.192 1106 W CB -1.703 27.094 29.460 -1.105 0.000 1.086 1106 W HN 0.317 nan 8.180 nan 0.000 0.747 1107 N N 1.547 120.337 118.700 0.151 0.000 2.458 1107 N HA -0.018 4.723 4.740 0.001 0.000 0.270 1107 N C 1.116 176.862 175.510 0.393 0.000 1.102 1107 N CA 0.253 53.434 53.050 0.219 0.000 0.967 1107 N CB 0.687 39.239 38.487 0.107 0.000 1.078 1107 N HN 0.018 nan 8.380 nan 0.000 0.471 1108 N N 2.004 120.892 118.700 0.313 0.000 2.223 1108 N HA -0.094 4.646 4.740 0.001 0.000 0.185 1108 N C -0.448 175.141 175.510 0.131 0.000 1.016 1108 N CA 0.876 54.061 53.050 0.225 0.000 0.863 1108 N CB -0.078 38.495 38.487 0.144 0.000 0.983 1108 N HN 0.539 nan 8.380 nan 0.000 0.429 1109 N N 1.409 120.176 118.700 0.111 0.000 2.421 1109 N HA 0.012 4.753 4.740 0.001 0.000 0.260 1109 N C 1.287 176.843 175.510 0.076 0.000 1.173 1109 N CA -0.038 53.054 53.050 0.070 0.000 0.960 1109 N CB 1.237 39.753 38.487 0.048 0.000 1.273 1109 N HN -0.129 nan 8.380 nan 0.000 0.497 1110 V N 2.347 122.298 119.914 0.061 0.000 2.317 1110 V HA -0.345 3.775 4.120 0.001 0.000 0.251 1110 V C 2.256 178.376 176.094 0.044 0.000 1.065 1110 V CA 2.006 64.342 62.300 0.060 0.000 1.049 1110 V CB -0.388 31.448 31.823 0.021 0.000 0.651 1110 V HN 0.744 nan 8.190 nan 0.000 0.450 1111 N N 0.335 119.051 118.700 0.027 0.000 2.396 1111 N HA -0.205 4.535 4.740 0.001 0.000 0.180 1111 N C 1.572 177.087 175.510 0.008 0.000 1.028 1111 N CA 1.210 54.268 53.050 0.014 0.000 0.893 1111 N CB -0.309 38.184 38.487 0.009 0.000 0.967 1111 N HN 0.639 nan 8.380 nan 0.000 0.440 1112 Q N -0.098 119.711 119.800 0.015 0.000 2.403 1112 Q HA 0.176 4.517 4.340 0.001 0.000 0.203 1112 Q C 0.052 176.046 176.000 -0.010 0.000 0.932 1112 Q CA -0.145 55.659 55.803 0.002 0.000 0.945 1112 Q CB 0.380 29.123 28.738 0.008 0.000 1.045 1112 Q HN 0.342 nan 8.270 nan 0.000 0.511 1113 R N 2.130 122.630 120.500 0.000 0.000 2.594 1113 R HA 0.138 4.479 4.340 0.001 0.000 0.272 1113 R C -2.190 174.065 176.300 -0.076 0.000 1.074 1113 R CA -1.439 54.645 56.100 -0.028 0.000 1.105 1113 R CB -0.211 30.097 30.300 0.014 0.000 1.008 1113 R HN -0.011 nan 8.270 nan 0.000 0.472 1114 P HA -0.003 nan 4.420 nan 0.000 0.272 1114 P C -0.565 176.614 177.300 -0.203 0.000 1.240 1114 P CA -0.380 62.638 63.100 -0.137 0.000 0.791 1114 P CB 0.637 32.249 31.700 -0.147 0.000 0.978 1115 S N -0.357 115.242 115.700 -0.167 0.000 2.632 1115 S HA 0.270 4.741 4.470 0.001 0.000 0.271 1115 S C 0.964 175.427 174.600 -0.229 0.000 1.260 1115 S CA -0.388 57.703 58.200 -0.181 0.000 1.010 1115 S CB 0.030 63.194 63.200 -0.061 0.000 0.965 1115 S HN 0.185 nan 8.310 nan 0.000 0.534 1116 F N 0.933 120.817 119.950 -0.109 0.000 2.161 1116 F HA -0.008 4.520 4.527 0.001 0.000 0.300 1116 F C 2.712 178.434 175.800 -0.130 0.000 1.089 1116 F CA 1.379 59.274 58.000 -0.175 0.000 1.282 1116 F CB -0.557 38.355 39.000 -0.146 0.000 1.010 1116 F HN 0.589 nan 8.300 nan 0.000 0.485 1117 R N 0.106 120.666 120.500 0.100 0.000 2.091 1117 R HA -0.173 4.167 4.340 0.001 0.000 0.238 1117 R C 1.831 178.139 176.300 0.012 0.000 1.136 1117 R CA 1.701 57.831 56.100 0.049 0.000 0.959 1117 R CB -0.553 29.773 30.300 0.042 0.000 0.856 1117 R HN 0.213 nan 8.270 nan 0.000 0.437 1118 D N 0.621 121.011 120.400 -0.016 0.000 2.117 1118 D HA -0.134 4.507 4.640 0.001 0.000 0.197 1118 D C 1.971 178.246 176.300 -0.043 0.000 0.987 1118 D CA 0.989 54.969 54.000 -0.033 0.000 0.829 1118 D CB -0.210 40.559 40.800 -0.051 0.000 0.961 1118 D HN 0.147 nan 8.370 nan 0.000 0.460 1119 L N 0.620 121.797 121.223 -0.076 0.000 2.012 1119 L HA -0.216 4.124 4.340 0.001 0.000 0.210 1119 L C 2.499 179.357 176.870 -0.020 0.000 1.073 1119 L CA 1.419 56.209 54.840 -0.084 0.000 0.748 1119 L CB -0.450 41.469 42.059 -0.234 0.000 0.891 1119 L HN 0.002 nan 8.230 nan 0.000 0.431 1120 A N -0.279 122.538 122.820 -0.004 0.000 1.933 1120 A HA -0.156 4.165 4.320 0.001 0.000 0.218 1120 A C 2.263 179.864 177.584 0.030 0.000 1.175 1120 A CA 1.311 53.366 52.037 0.030 0.000 0.628 1120 A CB -0.649 18.374 19.000 0.038 0.000 0.814 1120 A HN 0.349 nan 8.150 nan 0.000 0.444 1121 L N -1.236 119.997 121.223 0.016 0.000 2.012 1121 L HA -0.210 4.130 4.340 0.001 0.000 0.210 1121 L C 2.933 179.809 176.870 0.010 0.000 1.073 1121 L CA 1.696 56.544 54.840 0.012 0.000 0.748 1121 L CB -0.339 41.722 42.059 0.004 0.000 0.891 1121 L HN 0.354 nan 8.230 nan 0.000 0.431 1122 R N -1.220 119.282 120.500 0.003 0.000 2.093 1122 R HA -0.077 4.264 4.340 0.001 0.000 0.224 1122 R C 2.183 178.491 176.300 0.013 0.000 1.101 1122 R CA 0.855 56.954 56.100 -0.001 0.000 0.979 1122 R CB -0.245 30.045 30.300 -0.017 0.000 0.877 1122 R HN 0.143 nan 8.270 nan 0.000 0.441 1123 V N 1.482 121.416 119.914 0.033 0.000 2.270 1123 V HA -0.238 3.883 4.120 0.001 0.000 0.245 1123 V C 1.379 177.504 176.094 0.051 0.000 1.043 1123 V CA 1.992 64.327 62.300 0.059 0.000 1.014 1123 V CB -0.433 31.455 31.823 0.108 0.000 0.645 1123 V HN 0.243 nan 8.190 nan 0.000 0.447 1124 D N -0.486 119.942 120.400 0.047 0.000 2.239 1124 D HA -0.233 4.408 4.640 0.001 0.000 0.202 1124 D C 2.142 178.459 176.300 0.028 0.000 0.993 1124 D CA 1.671 55.694 54.000 0.038 0.000 0.874 1124 D CB -0.109 40.712 40.800 0.034 0.000 0.922 1124 D HN 0.686 nan 8.370 nan 0.000 0.464 1125 Q N -0.128 119.686 119.800 0.023 0.000 2.200 1125 Q HA 0.016 4.356 4.340 0.001 0.000 0.197 1125 Q C 2.239 178.248 176.000 0.015 0.000 0.953 1125 Q CA 0.162 55.974 55.803 0.015 0.000 0.851 1125 Q CB 0.005 28.748 28.738 0.009 0.000 0.938 1125 Q HN 0.202 nan 8.270 nan 0.000 0.488 1126 I N 0.961 121.540 120.570 0.014 0.000 2.248 1126 I HA -0.328 3.843 4.170 0.001 0.000 0.248 1126 I C 2.595 178.729 176.117 0.029 0.000 1.107 1126 I CA 1.356 62.665 61.300 0.016 0.000 1.373 1126 I CB -0.363 37.642 38.000 0.007 0.000 1.055 1126 I HN 0.254 nan 8.210 nan 0.000 0.418 1127 R N 0.821 121.341 120.500 0.034 0.000 2.080 1127 R HA -0.200 4.140 4.340 0.001 0.000 0.236 1127 R C 2.040 178.356 176.300 0.028 0.000 1.137 1127 R CA 2.159 58.281 56.100 0.036 0.000 0.943 1127 R CB -0.278 30.043 30.300 0.034 0.000 0.846 1127 R HN 0.336 nan 8.270 nan 0.000 0.431 1128 D N 0.351 120.764 120.400 0.022 0.000 2.092 1128 D HA -0.175 4.465 4.640 0.001 0.000 0.193 1128 D C 1.934 178.244 176.300 0.017 0.000 0.994 1128 D CA 1.332 55.342 54.000 0.017 0.000 0.828 1128 D CB -0.334 40.474 40.800 0.014 0.000 0.963 1128 D HN 0.337 nan 8.370 nan 0.000 0.450 1129 Q N -0.500 119.310 119.800 0.017 0.000 2.368 1129 Q HA -0.066 4.274 4.340 0.001 0.000 0.210 1129 Q C 1.957 177.970 176.000 0.022 0.000 0.982 1129 Q CA 0.771 56.584 55.803 0.016 0.000 0.884 1129 Q CB -0.127 28.619 28.738 0.013 0.000 0.933 1129 Q HN 0.361 nan 8.270 nan 0.000 0.460 1130 M N -0.841 118.776 119.600 0.029 0.000 2.514 1130 M HA 0.035 4.515 4.480 0.001 0.000 0.258 1130 M C 1.878 178.196 176.300 0.029 0.000 1.119 1130 M CA 0.519 55.842 55.300 0.038 0.000 1.111 1130 M CB 0.191 32.826 32.600 0.057 0.000 1.390 1130 M HN 0.273 nan 8.290 nan 0.000 0.475 1131 A N 0.273 123.106 122.820 0.022 0.000 1.843 1131 A HA 0.332 4.653 4.320 0.001 0.000 0.213 1131 A C 1.383 178.974 177.584 0.012 0.000 1.239 1131 A CA 1.154 53.201 52.037 0.016 0.000 0.606 1131 A CB -1.005 18.003 19.000 0.013 0.000 0.903 1131 A HN 0.417 nan 8.150 nan 0.000 0.455 1132 G N 0.000 108.807 108.800 0.011 0.000 5.446 1132 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 1132 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1132 G CA 0.000 45.105 45.100 0.008 0.000 0.502 1132 G HN 0.000 nan 8.290 nan 0.000 0.925