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 2xa4_1_A DATA FIRST_RESID 843 DATA SEQUENCE QFEERHLKFL QQLGKXXFGS VEMCRYDPLQ DNTGEVVAVK KLQHSTEEHL DATA SEQUENCE RDFEREIEIL KSLQHDNIVK YKGVCYSXXX XNLKLIMEYL PYGSLRDYLQ DATA SEQUENCE AHAERIDHIK LLQYTSQICK GMEYLGTKRY IHRDLATRNI LVENENRVKI DATA SEQUENCE GDFGLTKVLP QDKEXXKVXX XXESPIFWYA PESLTESKFS VASDVWSFGV DATA SEQUENCE VLYELFTYIE KSKSPPAEFM RMIGNDKQGQ MIVFHLIELL KNNGRLPRPD DATA SEQUENCE GCPDEIYMIM TECWNNNVNQ RPSFRDLALR VDQIRDNM 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 0.000 175.979 176.000 -0.035 0.000 1.003 843 Q CA 0.000 55.863 55.803 0.100 0.000 1.022 843 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 844 F N 1.492 121.403 119.950 -0.065 0.000 2.420 844 F HA 0.330 4.839 4.527 -0.030 0.000 0.342 844 F C 0.904 176.768 175.800 0.105 0.000 1.113 844 F CA -0.601 57.334 58.000 -0.108 0.000 1.059 844 F CB 1.146 39.922 39.000 -0.372 0.000 1.128 844 F HN -0.110 nan 8.300 nan 0.000 0.475 845 E N 2.622 123.087 120.200 0.442 0.000 2.229 845 E HA 0.029 4.360 4.350 -0.031 0.000 0.283 845 E C 0.786 177.547 176.600 0.269 0.000 1.030 845 E CA -0.103 56.477 56.400 0.302 0.000 0.836 845 E CB 1.411 31.253 29.700 0.238 0.000 1.068 845 E HN 0.774 nan 8.360 nan 0.000 0.401 846 E N 3.602 123.891 120.200 0.149 0.000 2.118 846 E HA -0.224 4.107 4.350 -0.031 0.000 0.195 846 E C 1.799 178.442 176.600 0.072 0.000 0.992 846 E CA 1.192 57.662 56.400 0.117 0.000 0.804 846 E CB 0.185 29.933 29.700 0.079 0.000 0.741 846 E HN 0.413 nan 8.360 nan 0.000 0.458 847 R N -0.580 119.895 120.500 -0.041 0.000 2.235 847 R HA -0.100 4.221 4.340 -0.031 0.000 0.213 847 R C 1.061 177.288 176.300 -0.121 0.000 1.059 847 R CA 1.164 57.194 56.100 -0.117 0.000 0.997 847 R CB -0.314 29.860 30.300 -0.209 0.000 0.884 847 R HN 0.307 nan 8.270 nan 0.000 0.462 848 H N 0.655 119.774 119.070 0.082 0.000 2.539 848 H HA 0.260 4.798 4.556 -0.031 0.000 0.269 848 H C 0.195 175.568 175.328 0.074 0.000 0.980 848 H CA -0.010 56.022 56.048 -0.026 0.000 1.152 848 H CB 0.253 29.856 29.762 -0.265 0.000 1.407 848 H HN 0.077 nan 8.280 nan 0.000 0.564 849 L N 2.523 123.924 121.223 0.297 0.000 2.268 849 L HA 0.158 4.480 4.340 -0.031 0.000 0.289 849 L C 0.070 177.042 176.870 0.169 0.000 1.064 849 L CA -0.401 54.601 54.840 0.270 0.000 0.824 849 L CB 0.576 42.776 42.059 0.236 0.000 1.202 849 L HN -0.254 nan 8.230 nan 0.000 0.433 850 K N 4.011 124.492 120.400 0.134 0.000 2.234 850 K HA 0.250 4.552 4.320 -0.031 0.000 0.277 850 K C -0.504 176.163 176.600 0.113 0.000 1.038 850 K CA -0.591 55.763 56.287 0.111 0.000 0.888 850 K CB 1.436 33.974 32.500 0.063 0.000 1.091 850 K HN 0.230 nan 8.250 nan 0.000 0.467 851 F N 4.081 124.035 119.950 0.006 0.000 2.504 851 F HA 0.025 4.534 4.527 -0.030 0.000 0.369 851 F C 0.560 176.347 175.800 -0.022 0.000 1.082 851 F CA 0.093 58.087 58.000 -0.009 0.000 1.216 851 F CB 0.370 39.367 39.000 -0.006 0.000 1.108 851 F HN 0.474 nan 8.300 nan 0.000 0.554 852 L N 3.664 124.384 121.223 -0.839 0.000 2.435 852 L HA 0.234 4.556 4.340 -0.031 0.000 0.195 852 L C -0.082 176.174 176.870 -1.023 0.000 1.072 852 L CA 0.105 54.516 54.840 -0.715 0.000 0.833 852 L CB -0.235 41.576 42.059 -0.414 0.000 1.081 852 L HN 0.716 nan 8.230 nan 0.000 0.485 853 Q N -1.688 117.453 119.800 -1.098 0.000 2.702 853 Q HA 0.301 4.623 4.340 -0.031 0.000 0.289 853 Q C -1.563 174.301 176.000 -0.227 0.000 0.923 853 Q CA -0.915 54.509 55.803 -0.632 0.000 0.787 853 Q CB 1.253 29.836 28.738 -0.258 0.000 1.476 853 Q HN -0.145 nan 8.270 nan 0.000 0.402 854 Q N 0.919 120.778 119.800 0.099 0.000 2.373 854 Q HA 0.283 4.605 4.340 -0.031 0.000 0.255 854 Q C 0.250 176.285 176.000 0.059 0.000 0.980 854 Q CA 0.279 56.168 55.803 0.143 0.000 0.882 854 Q CB 1.263 30.095 28.738 0.155 0.000 1.249 854 Q HN 0.769 nan 8.270 nan 0.000 0.438 855 L N -0.262 120.999 121.223 0.063 0.000 2.500 855 L HA 0.336 4.658 4.340 -0.031 0.000 0.219 855 L C 0.950 177.851 176.870 0.052 0.000 1.057 855 L CA 0.465 55.342 54.840 0.062 0.000 0.854 855 L CB 0.552 42.660 42.059 0.083 0.000 1.078 855 L HN 0.790 nan 8.230 nan 0.000 0.480 856 G N -0.690 108.136 108.800 0.044 0.000 2.324 856 G HA2 0.146 4.088 3.960 -0.031 0.000 0.293 856 G HA3 0.146 4.088 3.960 -0.031 0.000 0.293 856 G C -1.676 173.231 174.900 0.012 0.000 1.297 856 G CA -0.735 44.381 45.100 0.027 0.000 0.853 856 G HN -0.314 nan 8.290 nan 0.000 0.535 861 G N 0.282 108.963 108.800 -0.198 0.000 2.489 861 G HA2 0.627 4.568 3.960 -0.031 0.000 0.291 861 G HA3 0.627 4.568 3.960 -0.031 0.000 0.291 861 G C -0.685 174.142 174.900 -0.122 0.000 1.487 861 G CA 0.334 45.317 45.100 -0.195 0.000 0.795 861 G HN 1.567 nan 8.290 nan 0.000 0.513 862 S N -1.191 114.451 115.700 -0.096 0.000 2.608 862 S HA 0.819 5.270 4.470 -0.031 0.000 0.291 862 S C -0.358 174.229 174.600 -0.022 0.000 1.146 862 S CA -0.754 57.420 58.200 -0.045 0.000 1.043 862 S CB 1.937 65.121 63.200 -0.027 0.000 1.037 862 S HN 1.096 nan 8.310 nan 0.000 0.520 863 V N 1.671 121.592 119.914 0.011 0.000 2.495 863 V HA 0.562 4.663 4.120 -0.031 0.000 0.298 863 V C -0.237 175.893 176.094 0.061 0.000 1.031 863 V CA -0.618 61.703 62.300 0.035 0.000 0.871 863 V CB 1.347 33.195 31.823 0.042 0.000 0.988 863 V HN 0.996 nan 8.190 nan 0.000 0.432 864 E N 2.983 123.224 120.200 0.070 0.000 2.277 864 E HA 0.540 4.871 4.350 -0.031 0.000 0.266 864 E C -0.955 175.652 176.600 0.011 0.000 0.901 864 E CA -0.844 55.609 56.400 0.089 0.000 0.782 864 E CB 2.717 32.530 29.700 0.188 0.000 1.228 864 E HN 0.627 nan 8.360 nan 0.000 0.424 865 M N 2.666 122.213 119.600 -0.090 0.000 2.157 865 M HA 0.416 4.878 4.480 -0.031 0.000 0.354 865 M C -1.504 174.656 176.300 -0.234 0.000 1.170 865 M CA -0.188 54.980 55.300 -0.221 0.000 1.060 865 M CB 0.330 32.709 32.600 -0.369 0.000 1.615 865 M HN 0.615 nan 8.290 nan 0.000 0.460 866 C N 3.232 122.432 119.300 -0.167 0.000 2.994 866 C HA 0.615 5.056 4.460 -0.031 0.000 0.304 866 C C -0.407 174.545 174.990 -0.064 0.000 1.273 866 C CA -0.995 57.973 59.018 -0.084 0.000 1.537 866 C CB 2.378 30.137 27.740 0.030 0.000 2.001 866 C HN 0.947 nan 8.230 nan 0.000 0.471 867 R N 0.763 121.257 120.500 -0.011 0.000 2.295 867 R HA 0.395 4.716 4.340 -0.031 0.000 0.324 867 R C -1.559 174.825 176.300 0.141 0.000 0.968 867 R CA -0.321 55.798 56.100 0.031 0.000 0.837 867 R CB 0.542 30.836 30.300 -0.011 0.000 1.133 867 R HN 0.788 nan 8.270 nan 0.000 0.450 868 Y N 3.920 124.253 120.300 0.055 0.000 2.486 868 Y HA 0.130 4.661 4.550 -0.031 0.000 0.348 868 Y C -0.611 175.324 175.900 0.059 0.000 1.000 868 Y CA -0.200 57.970 58.100 0.116 0.000 1.253 868 Y CB 0.741 39.335 38.460 0.224 0.000 1.140 868 Y HN 0.578 nan 8.280 nan 0.000 0.526 869 D N 8.837 129.053 120.400 -0.307 0.000 2.607 869 D HA 0.259 4.880 4.640 -0.031 0.000 0.318 869 D C -2.007 173.999 176.300 -0.490 0.000 1.212 869 D CA -2.143 51.690 54.000 -0.278 0.000 0.861 869 D CB 0.932 41.668 40.800 -0.107 0.000 1.064 869 D HN 0.311 nan 8.370 nan 0.000 0.500 870 P HA -0.096 nan 4.420 nan 0.000 0.220 870 P C 1.275 178.109 177.300 -0.775 0.000 1.148 870 P CA 0.311 62.689 63.100 -1.203 0.000 0.803 870 P CB 0.651 31.835 31.700 -0.859 0.000 0.782 871 L N -1.431 119.553 121.223 -0.398 0.000 2.599 871 L HA 0.116 4.437 4.340 -0.031 0.000 0.230 871 L C 2.159 178.945 176.870 -0.141 0.000 1.141 871 L CA 1.490 56.199 54.840 -0.219 0.000 0.877 871 L CB -1.801 40.171 42.059 -0.144 0.000 1.009 871 L HN 0.077 nan 8.230 nan 0.000 0.447 872 Q N -0.595 119.119 119.800 -0.143 0.000 2.393 872 Q HA -0.335 3.987 4.340 -0.031 0.000 0.235 872 Q C 0.475 176.453 176.000 -0.037 0.000 0.823 872 Q CA 1.689 57.465 55.803 -0.045 0.000 1.284 872 Q CB -2.993 25.755 28.738 0.016 0.000 1.669 872 Q HN 0.745 nan 8.270 nan 0.000 0.597 873 D N -0.711 119.656 120.400 -0.054 0.000 2.277 873 D HA 0.315 4.936 4.640 -0.031 0.000 0.279 873 D C 0.584 176.863 176.300 -0.035 0.000 1.197 873 D CA 0.114 54.091 54.000 -0.038 0.000 1.037 873 D CB 0.149 40.925 40.800 -0.040 0.000 1.128 873 D HN 0.512 nan 8.370 nan 0.000 0.531 874 N N -0.545 118.137 118.700 -0.030 0.000 2.841 874 N HA 0.236 4.958 4.740 -0.031 0.000 0.257 874 N C -1.400 174.093 175.510 -0.027 0.000 1.396 874 N CA -0.316 52.718 53.050 -0.027 0.000 0.823 874 N CB 0.232 38.708 38.487 -0.018 0.000 1.162 874 N HN 0.580 nan 8.380 nan 0.000 0.503 875 T N -1.385 113.148 114.554 -0.036 0.000 2.731 875 T HA 0.842 5.173 4.350 -0.031 0.000 0.300 875 T C 0.013 174.694 174.700 -0.031 0.000 1.283 875 T CA -0.227 61.856 62.100 -0.029 0.000 1.005 875 T CB 1.726 70.576 68.868 -0.030 0.000 1.420 875 T HN 0.459 nan 8.240 nan 0.000 0.503 876 G N 0.665 109.459 108.800 -0.011 0.000 2.539 876 G HA2 0.280 4.222 3.960 -0.031 0.000 0.686 876 G HA3 0.280 4.222 3.960 -0.031 0.000 0.686 876 G C -0.782 174.142 174.900 0.041 0.000 1.258 876 G CA -0.308 44.800 45.100 0.014 0.000 0.846 876 G HN 1.239 nan 8.290 nan 0.000 0.647 877 E N -0.311 119.940 120.200 0.085 0.000 2.349 877 E HA 0.606 4.938 4.350 -0.031 0.000 0.265 877 E C 0.157 176.798 176.600 0.068 0.000 1.064 877 E CA -1.004 55.442 56.400 0.076 0.000 0.886 877 E CB 1.719 31.474 29.700 0.093 0.000 1.036 877 E HN 0.499 nan 8.360 nan 0.000 0.413 878 V N 2.561 122.485 119.914 0.017 0.000 2.649 878 V HA 0.273 4.374 4.120 -0.031 0.000 0.292 878 V C 0.360 176.445 176.094 -0.015 0.000 1.055 878 V CA -0.278 61.986 62.300 -0.060 0.000 1.023 878 V CB 0.873 32.580 31.823 -0.193 0.000 0.992 878 V HN 0.629 nan 8.190 nan 0.000 0.480 879 V N 1.771 121.654 119.914 -0.053 0.000 3.130 879 V HA 1.012 5.114 4.120 -0.031 0.000 0.310 879 V C -0.240 175.834 176.094 -0.033 0.000 1.158 879 V CA -1.000 61.289 62.300 -0.018 0.000 1.029 879 V CB 1.867 33.643 31.823 -0.079 0.000 1.057 879 V HN 1.045 nan 8.190 nan 0.000 0.436 880 A N 1.607 124.442 122.820 0.025 0.000 2.305 880 A HA 0.865 5.167 4.320 -0.031 0.000 0.322 880 A C -0.589 176.982 177.584 -0.022 0.000 1.187 880 A CA -0.652 51.412 52.037 0.045 0.000 0.825 880 A CB 1.346 20.422 19.000 0.128 0.000 1.164 880 A HN 1.479 nan 8.150 nan 0.000 0.498 881 V N 2.997 122.909 119.914 -0.003 0.000 2.409 881 V HA 0.364 4.465 4.120 -0.031 0.000 0.290 881 V C -0.064 176.049 176.094 0.032 0.000 1.017 881 V CA -0.587 61.706 62.300 -0.012 0.000 0.841 881 V CB 1.393 33.214 31.823 -0.004 0.000 1.003 881 V HN 0.933 nan 8.190 nan 0.000 0.426 882 K N 5.781 126.219 120.400 0.063 0.000 2.213 882 K HA 0.676 4.978 4.320 -0.031 0.000 0.270 882 K C -0.411 176.247 176.600 0.096 0.000 1.002 882 K CA -0.633 55.706 56.287 0.087 0.000 0.868 882 K CB 1.144 33.741 32.500 0.162 0.000 1.093 882 K HN 0.814 nan 8.250 nan 0.000 0.454 883 K N 3.784 124.147 120.400 -0.061 0.000 2.480 883 K HA 0.417 4.719 4.320 -0.031 0.000 0.258 883 K C -1.120 175.266 176.600 -0.358 0.000 0.990 883 K CA -0.988 55.200 56.287 -0.165 0.000 0.857 883 K CB 1.131 33.603 32.500 -0.046 0.000 1.384 883 K HN 0.367 nan 8.250 nan 0.000 0.446 884 L N 1.290 122.259 121.223 -0.423 0.000 2.350 884 L HA 0.377 4.698 4.340 -0.031 0.000 0.275 884 L C 0.267 177.032 176.870 -0.174 0.000 1.099 884 L CA -0.476 54.152 54.840 -0.355 0.000 0.808 884 L CB 1.325 43.183 42.059 -0.336 0.000 1.149 884 L HN 0.890 nan 8.230 nan 0.000 0.442 885 Q N 0.671 120.383 119.800 -0.146 0.000 2.368 885 Q HA 0.461 4.782 4.340 -0.031 0.000 0.256 885 Q C 0.388 176.358 176.000 -0.050 0.000 0.980 885 Q CA 0.018 55.771 55.803 -0.084 0.000 0.887 885 Q CB 0.100 28.791 28.738 -0.078 0.000 1.221 885 Q HN 1.143 nan 8.270 nan 0.000 0.458 886 H N 0.426 119.482 119.070 -0.024 0.000 3.094 886 H HA 0.044 4.581 4.556 -0.031 0.000 0.336 886 H C 0.360 175.710 175.328 0.036 0.000 1.069 886 H CA 0.380 56.431 56.048 0.005 0.000 1.079 886 H CB -2.219 27.547 29.762 0.008 0.000 1.599 886 H HN 1.912 nan 8.280 nan 0.000 0.380 887 S N 2.350 118.072 115.700 0.037 0.000 2.400 887 S HA 0.519 4.971 4.470 -0.031 0.000 0.295 887 S C 0.808 175.456 174.600 0.080 0.000 1.113 887 S CA 0.059 58.303 58.200 0.074 0.000 1.064 887 S CB 0.803 64.036 63.200 0.055 0.000 0.990 887 S HN 2.000 nan 8.310 nan 0.000 0.502 888 T N -0.217 114.399 114.554 0.104 0.000 2.860 888 T HA 0.475 4.806 4.350 -0.031 0.000 0.299 888 T C 1.439 176.126 174.700 -0.022 0.000 1.045 888 T CA -0.000 62.091 62.100 -0.015 0.000 1.071 888 T CB 0.528 69.301 68.868 -0.159 0.000 0.985 888 T HN 0.763 nan 8.240 nan 0.000 0.537 889 E N 0.623 120.801 120.200 -0.038 0.000 2.160 889 E HA -0.039 4.292 4.350 -0.031 0.000 0.195 889 E C 2.306 178.895 176.600 -0.019 0.000 0.991 889 E CA 2.103 58.496 56.400 -0.013 0.000 0.810 889 E CB -1.669 28.021 29.700 -0.016 0.000 0.742 889 E HN 1.013 nan 8.360 nan 0.000 0.466 890 E N 0.102 120.250 120.200 -0.087 0.000 2.072 890 E HA -0.156 4.176 4.350 -0.031 0.000 0.190 890 E C 1.882 178.483 176.600 0.000 0.000 0.982 890 E CA 1.192 57.543 56.400 -0.081 0.000 0.803 890 E CB -0.868 28.734 29.700 -0.162 0.000 0.755 890 E HN 0.932 nan 8.360 nan 0.000 0.453 891 H N -0.723 118.358 119.070 0.017 0.000 2.387 891 H HA 0.000 4.551 4.556 -0.008 0.000 0.299 891 H C 2.257 177.626 175.328 0.069 0.000 1.090 891 H CA 0.806 56.865 56.048 0.020 0.000 1.332 891 H CB 0.205 29.957 29.762 -0.016 0.000 1.386 891 H HN 0.245 nan 8.280 nan 0.000 0.516 892 L N 1.153 122.492 121.223 0.194 0.000 2.017 892 L HA -0.155 4.167 4.340 -0.031 0.000 0.208 892 L C 2.428 179.405 176.870 0.179 0.000 1.073 892 L CA 1.516 56.477 54.840 0.201 0.000 0.745 892 L CB -0.885 41.260 42.059 0.144 0.000 0.894 892 L HN 0.193 nan 8.230 nan 0.000 0.432 893 R N -0.482 120.086 120.500 0.113 0.000 2.083 893 R HA -0.189 4.133 4.340 -0.031 0.000 0.237 893 R C 1.881 178.230 176.300 0.081 0.000 1.137 893 R CA 1.859 58.004 56.100 0.075 0.000 0.951 893 R CB -0.087 30.239 30.300 0.043 0.000 0.851 893 R HN 0.385 nan 8.270 nan 0.000 0.434 894 D N -0.337 120.128 120.400 0.108 0.000 2.144 894 D HA -0.177 4.445 4.640 -0.031 0.000 0.199 894 D C 1.542 177.933 176.300 0.150 0.000 0.984 894 D CA 0.901 54.962 54.000 0.102 0.000 0.834 894 D CB -0.262 40.605 40.800 0.112 0.000 0.955 894 D HN 0.164 nan 8.370 nan 0.000 0.465 895 F N 1.840 121.799 119.950 0.016 0.000 2.186 895 F HA -0.076 4.436 4.527 -0.025 0.000 0.299 895 F C 2.125 177.924 175.800 -0.000 0.000 1.090 895 F CA 1.144 59.147 58.000 0.005 0.000 1.307 895 F CB -0.226 38.783 39.000 0.015 0.000 1.019 895 F HN -0.091 nan 8.300 nan 0.000 0.489 896 E N -0.397 119.792 120.200 -0.018 0.000 2.110 896 E HA -0.201 4.131 4.350 -0.031 0.000 0.193 896 E C 2.354 178.881 176.600 -0.122 0.000 0.988 896 E CA 1.030 57.362 56.400 -0.113 0.000 0.804 896 E CB -0.076 29.614 29.700 -0.017 0.000 0.745 896 E HN 0.360 nan 8.360 nan 0.000 0.458 897 R N 0.370 120.827 120.500 -0.073 0.000 2.115 897 R HA -0.106 4.215 4.340 -0.031 0.000 0.226 897 R C 2.298 178.514 176.300 -0.140 0.000 1.100 897 R CA 1.050 57.093 56.100 -0.095 0.000 0.980 897 R CB -0.041 30.220 30.300 -0.066 0.000 0.875 897 R HN 0.201 nan 8.270 nan 0.000 0.445 898 E N 1.179 121.315 120.200 -0.106 0.000 2.058 898 E HA -0.228 4.104 4.350 -0.031 0.000 0.194 898 E C 1.850 178.342 176.600 -0.180 0.000 0.997 898 E CA 1.388 57.730 56.400 -0.096 0.000 0.801 898 E CB -0.074 29.655 29.700 0.048 0.000 0.746 898 E HN 0.276 nan 8.360 nan 0.000 0.450 899 I N 1.171 121.579 120.570 -0.269 0.000 2.163 899 I HA -0.268 3.883 4.170 -0.031 0.000 0.243 899 I C 2.429 178.356 176.117 -0.317 0.000 1.085 899 I CA 1.195 62.320 61.300 -0.291 0.000 1.347 899 I CB -0.305 37.492 38.000 -0.340 0.000 1.044 899 I HN 0.141 nan 8.210 nan 0.000 0.408 900 E N 0.648 120.692 120.200 -0.261 0.000 2.150 900 E HA -0.119 4.213 4.350 -0.031 0.000 0.193 900 E C 2.260 178.714 176.600 -0.243 0.000 0.985 900 E CA 1.048 57.302 56.400 -0.242 0.000 0.814 900 E CB -0.175 29.431 29.700 -0.156 0.000 0.752 900 E HN 0.545 nan 8.360 nan 0.000 0.466 901 I N 0.523 120.924 120.570 -0.282 0.000 2.179 901 I HA -0.270 3.881 4.170 -0.031 0.000 0.242 901 I C 2.402 178.311 176.117 -0.347 0.000 1.088 901 I CA 0.668 61.736 61.300 -0.386 0.000 1.357 901 I CB -0.162 37.505 38.000 -0.555 0.000 1.051 901 I HN 0.087 nan 8.210 nan 0.000 0.409 902 L N 1.092 122.096 121.223 -0.364 0.000 2.056 902 L HA -0.206 4.116 4.340 -0.031 0.000 0.207 902 L C 2.447 179.145 176.870 -0.287 0.000 1.078 902 L CA 1.851 56.477 54.840 -0.355 0.000 0.749 902 L CB -0.690 41.254 42.059 -0.192 0.000 0.901 902 L HN 0.100 nan 8.230 nan 0.000 0.433 903 K N -0.796 119.310 120.400 -0.490 0.000 2.152 903 K HA -0.161 4.141 4.320 -0.031 0.000 0.206 903 K C 1.876 178.324 176.600 -0.253 0.000 1.048 903 K CA 1.498 57.395 56.287 -0.651 0.000 0.933 903 K CB -0.152 31.774 32.500 -0.956 0.000 0.721 903 K HN 0.567 nan 8.250 nan 0.000 0.447 904 S N -0.099 115.506 115.700 -0.158 0.000 2.603 904 S HA 0.098 4.549 4.470 -0.031 0.000 0.220 904 S C 0.518 175.153 174.600 0.058 0.000 0.967 904 S CA -0.325 57.859 58.200 -0.026 0.000 0.920 904 S CB -0.139 63.087 63.200 0.043 0.000 0.773 904 S HN 0.150 nan 8.310 nan 0.000 0.529 905 L N 1.827 123.080 121.223 0.050 0.000 2.296 905 L HA 0.561 4.883 4.340 -0.031 0.000 0.286 905 L C -0.868 176.095 176.870 0.154 0.000 1.023 905 L CA -0.579 54.377 54.840 0.192 0.000 0.812 905 L CB 1.631 43.758 42.059 0.114 0.000 1.223 905 L HN 0.075 nan 8.230 nan 0.000 0.421 906 Q N 3.522 123.430 119.800 0.180 0.000 2.347 906 Q HA 0.511 4.832 4.340 -0.031 0.000 0.265 906 Q C -1.073 174.821 176.000 -0.178 0.000 1.024 906 Q CA -0.336 55.481 55.803 0.024 0.000 0.731 906 Q CB 1.602 30.358 28.738 0.031 0.000 1.245 906 Q HN 0.392 nan 8.270 nan 0.000 0.472 907 H N 0.987 119.891 119.070 -0.277 0.000 3.085 907 H HA 0.118 4.655 4.556 -0.031 0.000 0.356 907 H C -0.352 174.873 175.328 -0.172 0.000 1.178 907 H CA -0.345 55.466 56.048 -0.396 0.000 1.214 907 H CB 2.120 31.469 29.762 -0.687 0.000 1.881 907 H HN 0.532 nan 8.280 nan 0.000 0.538 908 D N 1.942 122.033 120.400 -0.513 0.000 2.265 908 D HA -0.111 4.510 4.640 -0.031 0.000 0.208 908 D C 0.246 176.545 176.300 -0.002 0.000 0.977 908 D CA 1.321 55.183 54.000 -0.231 0.000 0.871 908 D CB 0.204 40.828 40.800 -0.293 0.000 0.925 908 D HN 0.544 nan 8.370 nan 0.000 0.485 909 N N -1.015 117.840 118.700 0.259 0.000 2.338 909 N HA 0.283 5.004 4.740 -0.031 0.000 0.251 909 N C -0.706 174.930 175.510 0.210 0.000 1.199 909 N CA -0.139 53.046 53.050 0.225 0.000 0.879 909 N CB 1.306 39.933 38.487 0.234 0.000 1.159 909 N HN 0.061 nan 8.380 nan 0.000 0.514 910 I N 0.640 121.341 120.570 0.218 0.000 2.499 910 I HA 0.209 4.361 4.170 -0.031 0.000 0.288 910 I C -0.163 176.068 176.117 0.191 0.000 1.048 910 I CA -1.116 60.335 61.300 0.252 0.000 1.062 910 I CB 2.313 40.469 38.000 0.261 0.000 1.238 910 I HN -0.167 nan 8.210 nan 0.000 0.426 911 V N 6.610 126.661 119.914 0.230 0.000 2.788 911 V HA -0.029 4.072 4.120 -0.031 0.000 0.307 911 V C 0.374 176.549 176.094 0.135 0.000 1.069 911 V CA 0.444 62.841 62.300 0.161 0.000 1.173 911 V CB 0.859 32.787 31.823 0.176 0.000 0.925 911 V HN 0.680 nan 8.190 nan 0.000 0.492 912 K N 5.371 125.825 120.400 0.090 0.000 2.297 912 K HA 0.227 4.529 4.320 -0.031 0.000 0.286 912 K C -0.626 176.027 176.600 0.088 0.000 1.053 912 K CA -0.390 55.947 56.287 0.083 0.000 0.940 912 K CB 0.533 33.062 32.500 0.049 0.000 1.019 912 K HN 0.721 nan 8.250 nan 0.000 0.475 913 Y N 3.577 123.870 120.300 -0.011 0.000 2.425 913 Y HA -0.014 4.516 4.550 -0.033 0.000 0.331 913 Y C 0.420 176.305 175.900 -0.026 0.000 1.157 913 Y CA 0.774 58.853 58.100 -0.035 0.000 1.372 913 Y CB 0.877 39.307 38.460 -0.051 0.000 1.253 913 Y HN 0.629 nan 8.280 nan 0.000 0.536 914 K N 3.620 123.543 120.400 -0.794 0.000 2.380 914 K HA 0.426 4.727 4.320 -0.031 0.000 0.200 914 K C 0.244 176.392 176.600 -0.754 0.000 1.201 914 K CA 0.399 56.331 56.287 -0.591 0.000 0.916 914 K CB 0.910 33.184 32.500 -0.376 0.000 1.187 914 K HN 0.922 nan 8.250 nan 0.000 0.498 915 G N 0.515 108.614 108.800 -1.169 0.000 2.321 915 G HA2 0.338 4.279 3.960 -0.031 0.000 0.296 915 G HA3 0.338 4.279 3.960 -0.031 0.000 0.296 915 G C -1.704 172.951 174.900 -0.408 0.000 1.287 915 G CA -0.409 44.354 45.100 -0.562 0.000 0.846 915 G HN 0.024 nan 8.290 nan 0.000 0.508 916 V N -3.366 116.479 119.914 -0.115 0.000 3.126 916 V HA 0.905 5.007 4.120 -0.031 0.000 0.314 916 V C -0.339 175.613 176.094 -0.236 0.000 1.138 916 V CA -0.719 61.451 62.300 -0.216 0.000 1.034 916 V CB 1.367 33.046 31.823 -0.240 0.000 1.075 916 V HN 2.041 nan 8.190 nan 0.000 0.442 917 C N 2.542 121.604 119.300 -0.396 0.000 2.716 917 C HA 0.821 5.263 4.460 -0.031 0.000 0.366 917 C C -1.542 173.252 174.990 -0.326 0.000 1.073 917 C CA -0.398 58.474 59.018 -0.243 0.000 1.260 917 C CB 0.169 27.873 27.740 -0.059 0.000 1.755 917 C HN 0.901 nan 8.230 nan 0.000 0.475 918 Y N 4.296 124.645 120.300 0.083 0.000 2.393 918 Y HA 0.608 5.137 4.550 -0.034 0.000 0.341 918 Y C 0.995 176.931 175.900 0.061 0.000 0.988 918 Y CA -0.420 57.722 58.100 0.069 0.000 1.078 918 Y CB 1.500 39.996 38.460 0.059 0.000 1.203 918 Y HN 0.820 nan 8.280 nan 0.000 0.453 925 L N 1.199 122.531 121.223 0.181 0.000 2.640 925 L HA -0.041 4.281 4.340 -0.031 0.000 0.280 925 L C 0.153 177.132 176.870 0.182 0.000 1.229 925 L CA 1.020 55.934 54.840 0.125 0.000 0.919 925 L CB 0.312 42.492 42.059 0.201 0.000 1.168 925 L HN 0.066 nan 8.230 nan 0.000 0.496 926 K N 4.593 125.009 120.400 0.026 0.000 2.324 926 K HA 0.447 4.748 4.320 -0.031 0.000 0.253 926 K C -1.142 175.446 176.600 -0.021 0.000 0.932 926 K CA -0.829 55.502 56.287 0.075 0.000 0.799 926 K CB 2.308 34.809 32.500 0.001 0.000 1.154 926 K HN 0.293 nan 8.250 nan 0.000 0.425 927 L N 4.356 125.629 121.223 0.083 0.000 2.275 927 L HA 0.425 4.747 4.340 -0.031 0.000 0.288 927 L C -1.151 175.647 176.870 -0.120 0.000 1.046 927 L CA -0.385 54.431 54.840 -0.040 0.000 0.805 927 L CB 0.680 42.767 42.059 0.046 0.000 1.193 927 L HN 0.459 nan 8.230 nan 0.000 0.426 928 I N 6.378 126.758 120.570 -0.317 0.000 2.339 928 I HA 0.444 4.596 4.170 -0.031 0.000 0.290 928 I C 0.050 175.926 176.117 -0.402 0.000 0.994 928 I CA -0.255 60.761 61.300 -0.472 0.000 1.191 928 I CB 0.966 38.360 38.000 -1.011 0.000 1.343 928 I HN 0.746 nan 8.210 nan 0.000 0.458 929 M N 4.300 123.764 119.600 -0.227 0.000 2.727 929 M HA 0.392 4.854 4.480 -0.031 0.000 0.300 929 M C -0.057 176.201 176.300 -0.071 0.000 1.246 929 M CA -0.873 54.355 55.300 -0.120 0.000 0.835 929 M CB 2.554 35.154 32.600 -0.000 0.000 1.755 929 M HN 0.538 nan 8.290 nan 0.000 0.473 930 E N 0.618 120.806 120.200 -0.020 0.000 2.415 930 E HA 0.030 4.361 4.350 -0.031 0.000 0.262 930 E C -1.465 175.181 176.600 0.077 0.000 1.038 930 E CA -0.281 56.134 56.400 0.025 0.000 0.921 930 E CB 0.572 30.286 29.700 0.023 0.000 0.950 930 E HN 0.516 nan 8.360 nan 0.000 0.438 931 Y N 3.512 123.795 120.300 -0.028 0.000 2.327 931 Y HA 0.303 4.833 4.550 -0.032 0.000 0.336 931 Y C -1.033 174.855 175.900 -0.020 0.000 1.035 931 Y CA -0.892 57.192 58.100 -0.027 0.000 1.165 931 Y CB 0.635 39.074 38.460 -0.035 0.000 1.181 931 Y HN 0.474 nan 8.280 nan 0.000 0.494 932 L N 9.711 130.605 121.223 -0.547 0.000 2.287 932 L HA 0.351 4.672 4.340 -0.031 0.000 0.287 932 L C -1.602 174.788 176.870 -0.800 0.000 1.022 932 L CA -1.820 52.740 54.840 -0.466 0.000 0.814 932 L CB 1.928 43.850 42.059 -0.228 0.000 1.217 932 L HN 0.590 nan 8.230 nan 0.000 0.420 933 P HA -0.043 nan 4.420 nan 0.000 0.240 933 P C 0.665 177.665 177.300 -0.500 0.000 1.190 933 P CA 0.802 63.492 63.100 -0.685 0.000 0.781 933 P CB 0.224 31.647 31.700 -0.462 0.000 0.931 934 Y N 0.140 120.327 120.300 -0.189 0.000 2.457 934 Y HA 0.380 4.912 4.550 -0.031 0.000 0.263 934 Y C 1.740 177.636 175.900 -0.006 0.000 1.164 934 Y CA 0.610 58.678 58.100 -0.053 0.000 1.274 934 Y CB -0.228 38.133 38.460 -0.164 0.000 1.097 934 Y HN 0.039 nan 8.280 nan 0.000 0.523 935 G N 0.412 109.216 108.800 0.008 0.000 2.693 935 G HA2 -0.254 3.688 3.960 -0.031 0.000 0.226 935 G HA3 -0.254 3.688 3.960 -0.031 0.000 0.226 935 G C -0.066 174.845 174.900 0.018 0.000 1.354 935 G CA -0.488 44.629 45.100 0.029 0.000 0.873 935 G HN 0.547 nan 8.290 nan 0.000 0.562 936 S N -0.675 115.045 115.700 0.035 0.000 2.579 936 S HA 0.368 4.820 4.470 -0.031 0.000 0.275 936 S C 1.564 176.189 174.600 0.042 0.000 1.345 936 S CA 0.381 58.590 58.200 0.016 0.000 1.031 936 S CB 1.497 64.709 63.200 0.021 0.000 0.892 936 S HN 1.965 nan 8.310 nan 0.000 0.529 937 L N 2.049 123.265 121.223 -0.011 0.000 2.083 937 L HA -0.022 4.300 4.340 -0.031 0.000 0.209 937 L C 2.684 179.603 176.870 0.082 0.000 1.083 937 L CA 1.839 56.675 54.840 -0.007 0.000 0.752 937 L CB -1.090 40.916 42.059 -0.089 0.000 0.899 937 L HN 0.957 nan 8.230 nan 0.000 0.433 938 R N -0.599 119.942 120.500 0.068 0.000 2.096 938 R HA -0.191 4.131 4.340 -0.031 0.000 0.240 938 R C 1.815 178.174 176.300 0.098 0.000 1.139 938 R CA 2.082 58.233 56.100 0.086 0.000 0.952 938 R CB -0.262 30.084 30.300 0.076 0.000 0.854 938 R HN 0.447 nan 8.270 nan 0.000 0.436 939 D N -0.878 119.583 120.400 0.103 0.000 2.162 939 D HA -0.152 4.469 4.640 -0.031 0.000 0.203 939 D C 1.579 177.964 176.300 0.141 0.000 0.967 939 D CA 0.895 54.956 54.000 0.102 0.000 0.840 939 D CB -0.371 40.485 40.800 0.093 0.000 0.972 939 D HN 0.286 nan 8.370 nan 0.000 0.482 940 Y N 1.220 121.563 120.300 0.071 0.000 2.181 940 Y HA -0.177 4.354 4.550 -0.031 0.000 0.288 940 Y C 2.130 178.124 175.900 0.157 0.000 1.146 940 Y CA 1.013 59.201 58.100 0.147 0.000 1.164 940 Y CB -0.235 38.289 38.460 0.106 0.000 0.982 940 Y HN -0.104 nan 8.280 nan 0.000 0.515 941 L N 0.588 121.924 121.223 0.188 0.000 2.027 941 L HA -0.211 4.110 4.340 -0.031 0.000 0.206 941 L C 2.329 179.250 176.870 0.084 0.000 1.074 941 L CA 1.844 56.764 54.840 0.132 0.000 0.745 941 L CB -0.954 41.180 42.059 0.126 0.000 0.898 941 L HN 0.296 nan 8.230 nan 0.000 0.433 942 Q N -0.917 118.920 119.800 0.062 0.000 2.077 942 Q HA -0.242 4.080 4.340 -0.031 0.000 0.206 942 Q C 2.219 178.182 176.000 -0.061 0.000 0.989 942 Q CA 1.964 57.782 55.803 0.025 0.000 0.853 942 Q CB -0.388 28.365 28.738 0.024 0.000 0.907 942 Q HN 0.685 nan 8.270 nan 0.000 0.418 943 A N 0.214 122.946 122.820 -0.147 0.000 1.930 943 A HA -0.152 4.149 4.320 -0.031 0.000 0.217 943 A C 1.128 178.397 177.584 -0.524 0.000 1.175 943 A CA 1.255 53.075 52.037 -0.362 0.000 0.627 943 A CB -0.176 18.527 19.000 -0.495 0.000 0.815 943 A HN 0.387 nan 8.150 nan 0.000 0.443 944 H N -1.837 117.117 119.070 -0.194 0.000 2.510 944 H HA 0.463 5.000 4.556 -0.031 0.000 0.266 944 H C 1.731 176.992 175.328 -0.111 0.000 1.146 944 H CA 0.303 56.219 56.048 -0.221 0.000 0.993 944 H CB -0.056 29.414 29.762 -0.486 0.000 1.727 944 H HN 0.491 nan 8.280 nan 0.000 0.590 945 A N 1.635 124.480 122.820 0.041 0.000 1.948 945 A HA -0.218 4.083 4.320 -0.031 0.000 0.220 945 A C 2.342 179.924 177.584 -0.003 0.000 1.177 945 A CA 1.853 53.952 52.037 0.103 0.000 0.636 945 A CB -0.090 18.946 19.000 0.060 0.000 0.815 945 A HN 0.457 nan 8.150 nan 0.000 0.449 946 E N 0.398 120.576 120.200 -0.037 0.000 2.265 946 E HA -0.240 4.092 4.350 -0.031 0.000 0.196 946 E C 1.779 178.360 176.600 -0.032 0.000 0.996 946 E CA 1.511 57.876 56.400 -0.060 0.000 0.832 946 E CB -0.433 29.238 29.700 -0.047 0.000 0.756 946 E HN 0.757 nan 8.360 nan 0.000 0.491 947 R N 0.826 121.330 120.500 0.007 0.000 2.362 947 R HA 0.239 4.561 4.340 -0.031 0.000 0.227 947 R C 0.139 176.455 176.300 0.025 0.000 0.905 947 R CA -0.134 55.970 56.100 0.007 0.000 1.067 947 R CB 0.242 30.545 30.300 0.005 0.000 1.078 947 R HN 0.087 nan 8.270 nan 0.000 0.516 948 I N 3.659 124.274 120.570 0.075 0.000 2.328 948 I HA 0.127 4.279 4.170 -0.031 0.000 0.287 948 I C -0.572 175.626 176.117 0.135 0.000 1.012 948 I CA -0.999 60.373 61.300 0.119 0.000 1.195 948 I CB 1.386 39.513 38.000 0.212 0.000 1.350 948 I HN 0.128 nan 8.210 nan 0.000 0.464 949 D N 3.586 124.010 120.400 0.040 0.000 2.432 949 D HA 0.133 4.754 4.640 -0.031 0.000 0.258 949 D C 0.893 177.231 176.300 0.063 0.000 1.146 949 D CA -0.231 53.783 54.000 0.022 0.000 1.015 949 D CB 0.525 41.306 40.800 -0.032 0.000 1.107 949 D HN 0.468 nan 8.370 nan 0.000 0.529 950 H N -0.859 118.214 119.070 0.005 0.000 2.387 950 H HA -0.038 4.500 4.556 -0.031 0.000 0.299 950 H C 1.838 177.139 175.328 -0.044 0.000 1.099 950 H CA 0.767 56.794 56.048 -0.035 0.000 1.315 950 H CB 0.119 29.967 29.762 0.143 0.000 1.380 950 H HN 0.291 nan 8.280 nan 0.000 0.513 951 I N 0.706 121.332 120.570 0.093 0.000 2.226 951 I HA -0.270 3.882 4.170 -0.031 0.000 0.245 951 I C 2.535 178.600 176.117 -0.087 0.000 1.100 951 I CA 1.267 62.579 61.300 0.019 0.000 1.374 951 I CB -0.119 37.886 38.000 0.009 0.000 1.057 951 I HN 0.141 nan 8.210 nan 0.000 0.413 952 K N 1.388 121.695 120.400 -0.155 0.000 2.057 952 K HA -0.139 4.162 4.320 -0.031 0.000 0.207 952 K C 2.045 178.284 176.600 -0.601 0.000 1.049 952 K CA 1.375 57.434 56.287 -0.379 0.000 0.931 952 K CB -0.218 32.098 32.500 -0.307 0.000 0.714 952 K HN 0.208 nan 8.250 nan 0.000 0.440 953 L N 0.439 121.439 121.223 -0.371 0.000 2.079 953 L HA -0.199 4.123 4.340 -0.031 0.000 0.210 953 L C 2.160 178.933 176.870 -0.161 0.000 1.081 953 L CA 1.140 55.772 54.840 -0.345 0.000 0.752 953 L CB -0.365 41.326 42.059 -0.614 0.000 0.896 953 L HN 0.255 nan 8.230 nan 0.000 0.433 954 L N -1.070 120.108 121.223 -0.076 0.000 2.270 954 L HA -0.127 4.194 4.340 -0.031 0.000 0.210 954 L C 2.570 179.452 176.870 0.021 0.000 1.104 954 L CA 0.500 55.372 54.840 0.053 0.000 0.804 954 L CB -0.368 41.753 42.059 0.103 0.000 0.937 954 L HN 0.335 nan 8.230 nan 0.000 0.450 955 Q N 0.165 119.909 119.800 -0.092 0.000 2.061 955 Q HA -0.233 4.089 4.340 -0.031 0.000 0.204 955 Q C 2.196 178.239 176.000 0.071 0.000 0.984 955 Q CA 1.985 57.749 55.803 -0.065 0.000 0.846 955 Q CB -0.203 28.434 28.738 -0.167 0.000 0.902 955 Q HN 0.537 nan 8.270 nan 0.000 0.421 956 Y N -0.073 120.248 120.300 0.035 0.000 2.114 956 Y HA -0.229 4.303 4.550 -0.030 0.000 0.284 956 Y C 2.716 178.672 175.900 0.093 0.000 1.143 956 Y CA 0.928 59.052 58.100 0.039 0.000 1.135 956 Y CB -0.435 38.032 38.460 0.012 0.000 0.980 956 Y HN 0.194 nan 8.280 nan 0.000 0.499 957 T N -0.485 114.235 114.554 0.277 0.000 2.624 957 T HA -0.318 4.013 4.350 -0.031 0.000 0.268 957 T C 2.087 176.974 174.700 0.313 0.000 1.041 957 T CA 1.862 64.151 62.100 0.315 0.000 1.159 957 T CB -0.661 68.374 68.868 0.278 0.000 0.863 957 T HN 0.387 nan 8.240 nan 0.000 0.434 958 S N 0.680 116.509 115.700 0.215 0.000 2.383 958 S HA -0.198 4.254 4.470 -0.031 0.000 0.229 958 S C 2.140 176.819 174.600 0.132 0.000 1.030 958 S CA 1.608 59.901 58.200 0.156 0.000 1.002 958 S CB -0.370 62.897 63.200 0.113 0.000 0.829 958 S HN 0.583 nan 8.310 nan 0.000 0.467 959 Q N 0.028 119.917 119.800 0.147 0.000 2.119 959 Q HA 0.041 4.362 4.340 -0.031 0.000 0.201 959 Q C 2.234 178.294 176.000 0.101 0.000 0.972 959 Q CA 1.642 57.523 55.803 0.129 0.000 0.847 959 Q CB -0.267 28.553 28.738 0.137 0.000 0.903 959 Q HN 0.613 nan 8.270 nan 0.000 0.433 960 I N -0.020 120.626 120.570 0.126 0.000 2.226 960 I HA -0.332 3.819 4.170 -0.031 0.000 0.245 960 I C 2.619 178.710 176.117 -0.044 0.000 1.100 960 I CA 0.628 61.980 61.300 0.086 0.000 1.374 960 I CB -0.369 37.763 38.000 0.220 0.000 1.057 960 I HN 0.367 nan 8.210 nan 0.000 0.413 961 C N 1.382 120.672 119.300 -0.017 0.000 2.413 961 C HA -0.186 4.255 4.460 -0.031 0.000 0.276 961 C C 2.841 177.730 174.990 -0.168 0.000 1.248 961 C CA 1.294 60.204 59.018 -0.180 0.000 1.742 961 C CB -0.838 26.871 27.740 -0.051 0.000 2.017 961 C HN 0.383 nan 8.230 nan 0.000 0.481 962 K N -0.047 120.326 120.400 -0.045 0.000 2.057 962 K HA -0.004 4.297 4.320 -0.031 0.000 0.206 962 K C 2.188 178.687 176.600 -0.169 0.000 1.050 962 K CA 1.508 57.792 56.287 -0.006 0.000 0.935 962 K CB -0.521 32.060 32.500 0.134 0.000 0.715 962 K HN 0.622 nan 8.250 nan 0.000 0.439 963 G N 0.882 109.555 108.800 -0.212 0.000 2.418 963 G HA2 -0.230 3.712 3.960 -0.031 0.000 0.217 963 G HA3 -0.230 3.712 3.960 -0.031 0.000 0.217 963 G C 1.423 176.159 174.900 -0.272 0.000 1.158 963 G CA 0.633 45.519 45.100 -0.357 0.000 0.771 963 G HN 0.066 nan 8.290 nan 0.000 0.545 964 M N 0.436 119.795 119.600 -0.402 0.000 2.175 964 M HA 0.038 4.499 4.480 -0.031 0.000 0.264 964 M C 2.226 178.223 176.300 -0.506 0.000 1.063 964 M CA 0.999 55.918 55.300 -0.635 0.000 1.119 964 M CB -1.029 30.658 32.600 -1.522 0.000 1.377 964 M HN 0.463 nan 8.290 nan 0.000 0.415 965 E N -0.424 119.551 120.200 -0.375 0.000 2.085 965 E HA -0.262 4.070 4.350 -0.031 0.000 0.194 965 E C 2.057 178.632 176.600 -0.041 0.000 0.994 965 E CA 1.384 57.730 56.400 -0.091 0.000 0.801 965 E CB -0.220 29.481 29.700 0.001 0.000 0.743 965 E HN 0.479 nan 8.360 nan 0.000 0.453 966 Y N 1.023 121.196 120.300 -0.211 0.000 2.163 966 Y HA -0.167 4.364 4.550 -0.031 0.000 0.288 966 Y C 1.981 177.801 175.900 -0.133 0.000 1.136 966 Y CA 1.490 59.483 58.100 -0.178 0.000 1.147 966 Y CB -0.290 37.965 38.460 -0.342 0.000 0.987 966 Y HN 0.038 nan 8.280 nan 0.000 0.509 967 L N -0.316 120.810 121.223 -0.162 0.000 2.043 967 L HA -0.258 4.063 4.340 -0.031 0.000 0.212 967 L C 2.586 179.357 176.870 -0.165 0.000 1.075 967 L CA 1.620 56.383 54.840 -0.129 0.000 0.752 967 L CB -1.236 40.877 42.059 0.091 0.000 0.891 967 L HN 0.497 nan 8.230 nan 0.000 0.432 968 G N -0.962 107.780 108.800 -0.097 0.000 2.448 968 G HA2 -0.280 3.661 3.960 -0.031 0.000 0.219 968 G HA3 -0.280 3.661 3.960 -0.031 0.000 0.219 968 G C 1.587 176.418 174.900 -0.115 0.000 1.127 968 G CA 1.186 46.263 45.100 -0.038 0.000 0.766 968 G HN 0.491 nan 8.290 nan 0.000 0.552 969 T N -1.807 112.630 114.554 -0.195 0.000 3.055 969 T HA 0.135 4.466 4.350 -0.031 0.000 0.265 969 T C 1.924 176.432 174.700 -0.321 0.000 1.111 969 T CA 0.734 62.708 62.100 -0.210 0.000 1.118 969 T CB 0.022 68.785 68.868 -0.176 0.000 0.909 969 T HN 0.096 nan 8.240 nan 0.000 0.501 970 K N 0.928 121.030 120.400 -0.497 0.000 2.404 970 K HA 0.236 4.537 4.320 -0.031 0.000 0.194 970 K C 0.384 176.583 176.600 -0.667 0.000 1.023 970 K CA -0.153 55.702 56.287 -0.720 0.000 1.094 970 K CB 0.083 31.868 32.500 -1.191 0.000 0.841 970 K HN 0.430 nan 8.250 nan 0.000 0.523 971 R N 0.217 120.517 120.500 -0.333 0.000 3.422 971 R HA -0.194 4.127 4.340 -0.031 0.000 0.267 971 R C -0.822 175.497 176.300 0.033 0.000 1.074 971 R CA 0.634 56.659 56.100 -0.125 0.000 0.718 971 R CB -2.384 27.870 30.300 -0.077 0.000 1.157 971 R HN 0.295 nan 8.270 nan 0.000 0.440 972 Y N 0.236 120.527 120.300 -0.015 0.000 2.342 972 Y HA 0.439 4.972 4.550 -0.028 0.000 0.334 972 Y C 0.960 176.905 175.900 0.074 0.000 1.067 972 Y CA -1.585 56.526 58.100 0.018 0.000 1.128 972 Y CB 1.229 39.694 38.460 0.009 0.000 1.200 972 Y HN -0.063 nan 8.280 nan 0.000 0.464 973 I N 3.469 124.190 120.570 0.251 0.000 2.355 973 I HA 0.052 4.204 4.170 -0.031 0.000 0.288 973 I C 0.939 177.167 176.117 0.185 0.000 0.999 973 I CA -0.479 60.950 61.300 0.216 0.000 1.163 973 I CB 0.917 39.024 38.000 0.178 0.000 1.316 973 I HN 0.853 nan 8.210 nan 0.000 0.454 974 H N 7.617 126.779 119.070 0.154 0.000 2.333 974 H HA 0.005 4.544 4.556 -0.029 0.000 0.302 974 H C 0.571 175.933 175.328 0.055 0.000 1.075 974 H CA 1.779 57.893 56.048 0.110 0.000 1.348 974 H CB 0.586 30.404 29.762 0.093 0.000 1.393 974 H HN 0.599 nan 8.280 nan 0.000 0.509 975 R N -0.761 119.874 120.500 0.225 0.000 3.922 975 R HA -0.175 4.146 4.340 -0.031 0.000 0.447 975 R C -0.381 176.079 176.300 0.267 0.000 1.035 975 R CA 1.202 57.381 56.100 0.132 0.000 1.289 975 R CB -1.480 28.684 30.300 -0.227 0.000 1.906 975 R HN 0.323 nan 8.270 nan 0.000 0.540 976 D N 0.192 120.839 120.400 0.412 0.000 2.914 976 D HA 0.226 4.847 4.640 -0.031 0.000 0.349 976 D C -0.484 176.008 176.300 0.319 0.000 1.540 976 D CA -0.207 53.979 54.000 0.311 0.000 0.778 976 D CB 0.368 41.227 40.800 0.098 0.000 1.213 976 D HN 0.091 nan 8.370 nan 0.000 0.451 977 L N 1.442 122.849 121.223 0.308 0.000 2.513 977 L HA 0.447 4.768 4.340 -0.031 0.000 0.272 977 L C 0.116 177.064 176.870 0.130 0.000 1.187 977 L CA 0.362 55.261 54.840 0.100 0.000 0.895 977 L CB 0.452 42.654 42.059 0.237 0.000 1.147 977 L HN 0.247 nan 8.230 nan 0.000 0.483 978 A N 1.673 124.507 122.820 0.023 0.000 2.586 978 A HA 0.347 4.648 4.320 -0.031 0.000 0.296 978 A C 0.455 178.051 177.584 0.021 0.000 1.040 978 A CA 0.006 52.030 52.037 -0.022 0.000 0.701 978 A CB 0.774 19.464 19.000 -0.517 0.000 1.277 978 A HN 0.755 nan 8.150 nan 0.000 0.413 979 T N -0.652 113.971 114.554 0.114 0.000 2.881 979 T HA -0.205 4.126 4.350 -0.031 0.000 0.270 979 T C 1.569 176.280 174.700 0.018 0.000 1.068 979 T CA 1.733 63.879 62.100 0.076 0.000 1.131 979 T CB -0.547 68.391 68.868 0.117 0.000 0.871 979 T HN 0.945 nan 8.240 nan 0.000 0.479 980 R N 1.329 121.821 120.500 -0.013 0.000 2.241 980 R HA 0.050 4.371 4.340 -0.031 0.000 0.224 980 R C 1.321 177.592 176.300 -0.048 0.000 1.101 980 R CA 1.343 57.423 56.100 -0.034 0.000 0.995 980 R CB -0.509 29.750 30.300 -0.068 0.000 0.870 980 R HN 0.306 nan 8.270 nan 0.000 0.463 981 N N 0.352 119.013 118.700 -0.064 0.000 2.230 981 N HA 0.155 4.877 4.740 -0.031 0.000 0.202 981 N C -0.641 174.816 175.510 -0.088 0.000 1.119 981 N CA 0.100 53.108 53.050 -0.071 0.000 0.851 981 N CB 0.647 39.096 38.487 -0.062 0.000 0.990 981 N HN 0.125 nan 8.380 nan 0.000 0.497 982 I N 1.549 122.078 120.570 -0.069 0.000 2.377 982 I HA 0.352 4.503 4.170 -0.031 0.000 0.293 982 I C 0.333 176.403 176.117 -0.079 0.000 0.987 982 I CA -0.672 60.582 61.300 -0.076 0.000 1.185 982 I CB 1.388 39.347 38.000 -0.067 0.000 1.341 982 I HN -0.229 nan 8.210 nan 0.000 0.455 983 L N 5.446 126.618 121.223 -0.085 0.000 2.344 983 L HA 0.575 4.897 4.340 -0.031 0.000 0.272 983 L C -0.372 176.399 176.870 -0.166 0.000 1.035 983 L CA -1.012 53.768 54.840 -0.100 0.000 0.807 983 L CB 2.107 44.121 42.059 -0.074 0.000 1.237 983 L HN 0.202 nan 8.230 nan 0.000 0.442 984 V N 1.594 121.385 119.914 -0.205 0.000 2.370 984 V HA 0.147 4.249 4.120 -0.031 0.000 0.279 984 V C 0.705 176.699 176.094 -0.167 0.000 1.029 984 V CA -0.267 61.839 62.300 -0.324 0.000 0.870 984 V CB 1.318 32.769 31.823 -0.620 0.000 0.984 984 V HN 0.876 nan 8.190 nan 0.000 0.451 985 E N 4.006 124.119 120.200 -0.145 0.000 2.075 985 E HA -0.001 4.331 4.350 -0.031 0.000 0.190 985 E C 0.513 177.150 176.600 0.062 0.000 0.969 985 E CA 0.971 57.349 56.400 -0.037 0.000 0.815 985 E CB 0.459 30.132 29.700 -0.045 0.000 0.776 985 E HN 0.960 nan 8.360 nan 0.000 0.457 986 N N -2.031 116.598 118.700 -0.119 0.000 3.243 986 N HA 0.039 4.761 4.740 -0.031 0.000 0.280 986 N C -0.143 175.125 175.510 -0.403 0.000 1.545 986 N CA -0.548 52.350 53.050 -0.254 0.000 0.854 986 N CB 0.273 38.731 38.487 -0.048 0.000 1.612 986 N HN -0.201 nan 8.380 nan 0.000 0.577 987 E N -1.031 118.958 120.200 -0.351 0.000 2.267 987 E HA -0.094 4.238 4.350 -0.031 0.000 0.197 987 E C 0.067 176.682 176.600 0.024 0.000 0.998 987 E CA 0.970 57.285 56.400 -0.142 0.000 0.830 987 E CB -0.198 29.456 29.700 -0.077 0.000 0.751 987 E HN 0.383 nan 8.360 nan 0.000 0.491 988 N N -0.101 118.597 118.700 -0.003 0.000 2.184 988 N HA 0.078 4.800 4.740 -0.031 0.000 0.206 988 N C -0.304 175.254 175.510 0.081 0.000 1.151 988 N CA 0.115 53.198 53.050 0.055 0.000 0.878 988 N CB 0.935 39.429 38.487 0.012 0.000 1.014 988 N HN -0.044 nan 8.380 nan 0.000 0.512 989 R N 0.921 121.435 120.500 0.023 0.000 2.522 989 R HA 0.335 4.657 4.340 -0.031 0.000 0.283 989 R C -1.305 174.934 176.300 -0.102 0.000 1.074 989 R CA -0.495 55.603 56.100 -0.002 0.000 0.925 989 R CB 1.586 31.878 30.300 -0.014 0.000 1.205 989 R HN -0.129 nan 8.270 nan 0.000 0.436 990 V N -0.042 119.818 119.914 -0.090 0.000 2.919 990 V HA 0.722 4.823 4.120 -0.031 0.000 0.316 990 V C -0.880 175.181 176.094 -0.054 0.000 1.077 990 V CA -0.881 61.322 62.300 -0.162 0.000 0.977 990 V CB 2.116 33.776 31.823 -0.273 0.000 1.039 990 V HN 0.697 nan 8.190 nan 0.000 0.441 991 K N 3.057 123.425 120.400 -0.052 0.000 2.482 991 K HA 0.581 4.883 4.320 -0.031 0.000 0.251 991 K C -1.040 175.564 176.600 0.007 0.000 0.936 991 K CA -0.754 55.541 56.287 0.013 0.000 0.791 991 K CB 2.723 35.242 32.500 0.032 0.000 1.213 991 K HN 0.706 nan 8.250 nan 0.000 0.428 992 I N 1.779 122.370 120.570 0.036 0.000 2.741 992 I HA -0.083 4.068 4.170 -0.031 0.000 0.288 992 I C 1.233 177.366 176.117 0.025 0.000 1.192 992 I CA 0.743 62.024 61.300 -0.032 0.000 1.426 992 I CB 0.383 38.362 38.000 -0.034 0.000 1.367 992 I HN 0.955 nan 8.210 nan 0.000 0.563 993 G N 4.395 113.144 108.800 -0.086 0.000 3.104 993 G HA2 0.105 4.047 3.960 -0.031 0.000 0.237 993 G HA3 0.105 4.047 3.960 -0.031 0.000 0.237 993 G C -0.273 174.638 174.900 0.018 0.000 1.035 993 G CA 0.029 45.140 45.100 0.019 0.000 0.844 993 G HN 0.654 nan 8.290 nan 0.000 0.531 994 D N -1.255 119.035 120.400 -0.184 0.000 2.947 994 D HA 0.538 5.159 4.640 -0.031 0.000 0.224 994 D C -1.047 175.016 176.300 -0.394 0.000 1.230 994 D CA -0.689 53.250 54.000 -0.102 0.000 0.871 994 D CB 1.465 42.234 40.800 -0.051 0.000 1.671 994 D HN -0.088 nan 8.370 nan 0.000 0.507 995 F N 1.888 121.841 119.950 0.004 0.000 2.810 995 F HA 0.335 4.842 4.527 -0.033 0.000 0.353 995 F C 1.647 177.353 175.800 -0.157 0.000 1.227 995 F CA -0.643 57.277 58.000 -0.132 0.000 1.210 995 F CB 1.392 40.348 39.000 -0.073 0.000 1.039 995 F HN 0.539 nan 8.300 nan 0.000 0.509 996 G N 0.217 109.003 108.800 -0.023 0.000 2.443 996 G HA2 -0.094 3.847 3.960 -0.031 0.000 0.219 996 G HA3 -0.094 3.847 3.960 -0.031 0.000 0.219 996 G C 1.282 176.139 174.900 -0.071 0.000 1.131 996 G CA 0.637 45.731 45.100 -0.011 0.000 0.775 996 G HN 0.380 nan 8.290 nan 0.000 0.547 997 L N 0.892 122.020 121.223 -0.157 0.000 2.693 997 L HA 0.185 4.507 4.340 -0.031 0.000 0.235 997 L C 0.536 177.284 176.870 -0.204 0.000 1.127 997 L CA -0.243 54.496 54.840 -0.168 0.000 0.914 997 L CB 0.165 42.127 42.059 -0.163 0.000 1.193 997 L HN -0.052 nan 8.230 nan 0.000 0.502 998 T N 1.884 116.315 114.554 -0.205 0.000 2.916 998 T HA 0.188 4.519 4.350 -0.031 0.000 0.303 998 T C 0.261 174.877 174.700 -0.140 0.000 1.025 998 T CA 0.164 62.166 62.100 -0.163 0.000 1.142 998 T CB 0.822 69.649 68.868 -0.069 0.000 0.947 998 T HN -0.019 nan 8.240 nan 0.000 0.544 999 K N 1.959 122.301 120.400 -0.098 0.000 2.385 999 K HA 0.551 4.852 4.320 -0.031 0.000 0.248 999 K C -0.924 175.680 176.600 0.006 0.000 0.955 999 K CA -0.807 55.439 56.287 -0.068 0.000 0.816 999 K CB 2.247 34.717 32.500 -0.051 0.000 1.250 999 K HN 0.304 nan 8.250 nan 0.000 0.434 1000 V N 2.915 122.848 119.914 0.031 0.000 2.465 1000 V HA 0.292 4.394 4.120 -0.031 0.000 0.279 1000 V C 0.696 176.855 176.094 0.109 0.000 1.045 1000 V CA -0.904 61.494 62.300 0.163 0.000 0.938 1000 V CB 0.908 32.829 31.823 0.164 0.000 0.986 1000 V HN 0.534 nan 8.190 nan 0.000 0.467 1001 L N 7.349 128.642 121.223 0.117 0.000 2.456 1001 L HA 0.249 4.570 4.340 -0.031 0.000 0.272 1001 L C -1.587 175.315 176.870 0.054 0.000 1.189 1001 L CA -1.248 53.638 54.840 0.076 0.000 0.846 1001 L CB 0.670 42.769 42.059 0.067 0.000 1.111 1001 L HN 0.506 nan 8.230 nan 0.000 0.475 1002 P HA 0.060 nan 4.420 nan 0.000 0.272 1002 P C 0.197 177.510 177.300 0.022 0.000 1.230 1002 P CA -0.168 62.950 63.100 0.029 0.000 0.788 1002 P CB 0.650 32.364 31.700 0.025 0.000 0.949 1003 Q N 1.756 121.565 119.800 0.015 0.000 2.181 1003 Q HA -0.199 4.122 4.340 -0.031 0.000 0.205 1003 Q C 1.092 177.096 176.000 0.006 0.000 0.980 1003 Q CA 2.422 58.230 55.803 0.008 0.000 0.862 1003 Q CB -1.336 27.404 28.738 0.004 0.000 0.905 1003 Q HN 0.755 nan 8.270 nan 0.000 0.429 1004 D N -1.919 118.486 120.400 0.008 0.000 2.433 1004 D HA 0.220 4.841 4.640 -0.031 0.000 0.211 1004 D C -0.049 176.256 176.300 0.008 0.000 1.114 1004 D CA 0.080 54.084 54.000 0.006 0.000 0.837 1004 D CB 0.442 41.245 40.800 0.005 0.000 0.984 1004 D HN 0.541 nan 8.370 nan 0.000 0.505 1005 K N -0.282 120.125 120.400 0.013 0.000 2.477 1005 K HA 0.541 4.842 4.320 -0.031 0.000 0.255 1005 K C -0.677 175.936 176.600 0.021 0.000 0.952 1005 K CA -0.834 55.462 56.287 0.015 0.000 0.826 1005 K CB 2.527 35.037 32.500 0.016 0.000 1.331 1005 K HN -0.230 nan 8.250 nan 0.000 0.437 1016 S N 2.196 117.828 115.700 -0.113 0.000 2.638 1016 S HA 0.541 4.993 4.470 -0.031 0.000 0.298 1016 S C -2.315 172.075 174.600 -0.350 0.000 1.111 1016 S CA -1.337 56.739 58.200 -0.207 0.000 1.027 1016 S CB 1.172 64.250 63.200 -0.203 0.000 1.064 1016 S HN 0.384 nan 8.310 nan 0.000 0.525 1017 P HA 0.194 nan 4.420 nan 0.000 0.237 1017 P C 0.879 177.952 177.300 -0.378 0.000 1.788 1017 P CA -0.226 62.724 63.100 -0.249 0.000 1.061 1017 P CB -0.764 30.841 31.700 -0.157 0.000 1.967 1018 I N -3.132 117.135 120.570 -0.505 0.000 2.454 1018 I HA -0.184 3.968 4.170 -0.031 0.000 0.254 1018 I C 1.144 177.069 176.117 -0.319 0.000 1.156 1018 I CA 1.248 62.201 61.300 -0.578 0.000 1.433 1018 I CB -0.972 36.658 38.000 -0.617 0.000 1.082 1018 I HN -0.109 nan 8.210 nan 0.000 0.432 1019 F N -0.263 119.774 119.950 0.145 0.000 2.802 1019 F HA 0.074 4.584 4.527 -0.029 0.000 0.300 1019 F C 1.821 177.696 175.800 0.126 0.000 1.168 1019 F CA 0.170 58.222 58.000 0.087 0.000 1.433 1019 F CB -0.150 38.926 39.000 0.127 0.000 1.115 1019 F HN 0.187 nan 8.300 nan 0.000 0.582 1020 W N -1.653 119.843 121.300 0.327 0.000 3.127 1020 W HA 0.130 4.773 4.660 -0.029 0.000 0.344 1020 W C -0.187 176.684 176.519 0.586 0.000 1.151 1020 W CA -0.193 57.426 57.345 0.457 0.000 1.765 1020 W CB 0.168 29.864 29.460 0.392 0.000 1.085 1020 W HN -0.186 nan 8.180 nan 0.000 0.596 1021 Y N 1.296 121.785 120.300 0.315 0.000 2.308 1021 Y HA 0.433 4.963 4.550 -0.033 0.000 0.329 1021 Y C 0.826 176.451 175.900 -0.459 0.000 1.111 1021 Y CA -1.614 56.510 58.100 0.040 0.000 1.179 1021 Y CB 0.415 38.863 38.460 -0.020 0.000 1.201 1021 Y HN -0.226 nan 8.280 nan 0.000 0.483 1022 A N 6.399 128.798 122.820 -0.701 0.000 2.425 1022 A HA 0.248 4.550 4.320 -0.031 0.000 0.242 1022 A C -1.536 175.503 177.584 -0.910 0.000 1.077 1022 A CA -1.056 50.129 52.037 -1.420 0.000 0.781 1022 A CB -0.147 18.378 19.000 -0.793 0.000 1.020 1022 A HN 0.598 nan 8.150 nan 0.000 0.494 1023 P HA -0.239 nan 4.420 nan 0.000 0.214 1023 P C 1.383 178.460 177.300 -0.371 0.000 1.163 1023 P CA 1.809 64.611 63.100 -0.496 0.000 0.889 1023 P CB 0.008 31.481 31.700 -0.379 0.000 0.790 1024 E N -0.190 119.790 120.200 -0.368 0.000 2.204 1024 E HA -0.123 4.209 4.350 -0.031 0.000 0.195 1024 E C 1.609 177.965 176.600 -0.405 0.000 0.990 1024 E CA 1.462 57.679 56.400 -0.306 0.000 0.821 1024 E CB -1.191 28.362 29.700 -0.245 0.000 0.750 1024 E HN 0.175 nan 8.360 nan 0.000 0.477 1025 S N 1.074 116.427 115.700 -0.577 0.000 2.387 1025 S HA 0.039 4.490 4.470 -0.031 0.000 0.226 1025 S C 2.134 176.479 174.600 -0.425 0.000 1.026 1025 S CA 0.809 58.502 58.200 -0.845 0.000 0.972 1025 S CB -0.204 62.218 63.200 -1.297 0.000 0.814 1025 S HN 0.207 nan 8.310 nan 0.000 0.477 1026 L N 1.314 122.385 121.223 -0.254 0.000 2.093 1026 L HA -0.082 4.240 4.340 -0.031 0.000 0.208 1026 L C 2.834 179.638 176.870 -0.111 0.000 1.085 1026 L CA 1.540 56.320 54.840 -0.100 0.000 0.755 1026 L CB -0.888 41.097 42.059 -0.124 0.000 0.904 1026 L HN 0.473 nan 8.230 nan 0.000 0.435 1027 T N -4.579 109.884 114.554 -0.152 0.000 3.031 1027 T HA 0.024 4.355 4.350 -0.031 0.000 0.254 1027 T C 1.420 176.059 174.700 -0.102 0.000 1.060 1027 T CA 0.406 62.437 62.100 -0.116 0.000 1.135 1027 T CB 0.137 68.935 68.868 -0.117 0.000 0.896 1027 T HN 0.297 nan 8.240 nan 0.000 0.472 1028 E N 0.584 120.704 120.200 -0.135 0.000 2.601 1028 E HA 0.279 4.610 4.350 -0.031 0.000 0.219 1028 E C -0.094 176.445 176.600 -0.101 0.000 0.964 1028 E CA -0.085 56.250 56.400 -0.108 0.000 1.050 1028 E CB 0.736 30.367 29.700 -0.115 0.000 1.068 1028 E HN 0.287 nan 8.360 nan 0.000 0.496 1029 S N 1.309 116.923 115.700 -0.143 0.000 3.641 1029 S HA -0.222 4.230 4.470 -0.031 0.000 0.346 1029 S C 0.089 174.613 174.600 -0.127 0.000 1.074 1029 S CA 0.979 59.133 58.200 -0.077 0.000 1.026 1029 S CB -1.279 61.990 63.200 0.114 0.000 0.908 1029 S HN 0.273 nan 8.310 nan 0.000 0.479 1030 K N 0.602 120.771 120.400 -0.386 0.000 2.234 1030 K HA 0.573 4.874 4.320 -0.031 0.000 0.277 1030 K C -0.852 175.413 176.600 -0.558 0.000 1.038 1030 K CA -0.372 55.748 56.287 -0.279 0.000 0.888 1030 K CB 0.440 32.820 32.500 -0.199 0.000 1.091 1030 K HN 0.107 nan 8.250 nan 0.000 0.467 1031 F N 1.909 121.813 119.950 -0.078 0.000 2.520 1031 F HA 0.404 4.914 4.527 -0.028 0.000 0.322 1031 F C 0.213 176.008 175.800 -0.008 0.000 1.103 1031 F CA -0.366 57.595 58.000 -0.066 0.000 0.926 1031 F CB 2.176 41.133 39.000 -0.071 0.000 1.154 1031 F HN 0.593 nan 8.300 nan 0.000 0.453 1032 S N 0.061 115.860 115.700 0.165 0.000 2.672 1032 S HA 0.440 4.891 4.470 -0.031 0.000 0.271 1032 S C 0.048 174.751 174.600 0.170 0.000 1.171 1032 S CA -0.834 57.447 58.200 0.135 0.000 0.817 1032 S CB 1.198 64.439 63.200 0.069 0.000 1.150 1032 S HN 0.231 nan 8.310 nan 0.000 0.478 1033 V N 1.315 121.323 119.914 0.158 0.000 2.380 1033 V HA -0.185 3.916 4.120 -0.031 0.000 0.251 1033 V C 2.995 179.181 176.094 0.153 0.000 1.063 1033 V CA 2.705 65.125 62.300 0.200 0.000 1.055 1033 V CB -1.643 30.277 31.823 0.162 0.000 0.657 1033 V HN 1.006 nan 8.190 nan 0.000 0.455 1034 A N 0.617 123.492 122.820 0.092 0.000 1.933 1034 A HA -0.208 4.094 4.320 -0.031 0.000 0.218 1034 A C 2.498 180.170 177.584 0.147 0.000 1.175 1034 A CA 2.277 54.358 52.037 0.073 0.000 0.628 1034 A CB -0.646 18.385 19.000 0.051 0.000 0.814 1034 A HN 0.710 nan 8.150 nan 0.000 0.444 1035 S N -0.444 115.344 115.700 0.146 0.000 2.436 1035 S HA -0.099 4.353 4.470 -0.031 0.000 0.228 1035 S C 1.272 176.075 174.600 0.337 0.000 1.014 1035 S CA 1.062 59.370 58.200 0.180 0.000 0.950 1035 S CB -0.313 62.882 63.200 -0.009 0.000 0.784 1035 S HN 0.465 nan 8.310 nan 0.000 0.504 1036 D N 1.707 122.321 120.400 0.355 0.000 2.178 1036 D HA 0.004 4.625 4.640 -0.031 0.000 0.202 1036 D C 2.011 178.632 176.300 0.535 0.000 0.974 1036 D CA 0.694 54.981 54.000 0.479 0.000 0.841 1036 D CB -0.317 40.795 40.800 0.520 0.000 0.953 1036 D HN 0.318 nan 8.370 nan 0.000 0.478 1037 V N 0.779 120.864 119.914 0.285 0.000 2.358 1037 V HA -0.179 3.923 4.120 -0.031 0.000 0.246 1037 V C 2.177 178.476 176.094 0.342 0.000 1.047 1037 V CA 1.109 63.459 62.300 0.083 0.000 1.035 1037 V CB -0.422 31.263 31.823 -0.230 0.000 0.658 1037 V HN 0.380 nan 8.190 nan 0.000 0.452 1038 W N 1.253 122.691 121.300 0.229 0.000 2.315 1038 W HA -0.265 4.377 4.660 -0.030 0.000 0.323 1038 W C 2.566 179.371 176.519 0.475 0.000 1.233 1038 W CA 2.494 60.052 57.345 0.355 0.000 1.267 1038 W CB -0.733 28.900 29.460 0.289 0.000 1.160 1038 W HN 0.312 nan 8.180 nan 0.000 0.474 1039 S N 0.676 116.864 115.700 0.813 0.000 2.370 1039 S HA -0.244 4.207 4.470 -0.031 0.000 0.226 1039 S C 1.552 176.524 174.600 0.620 0.000 1.033 1039 S CA 1.632 60.288 58.200 0.760 0.000 1.011 1039 S CB -1.110 62.523 63.200 0.722 0.000 0.852 1039 S HN 0.350 nan 8.310 nan 0.000 0.457 1040 F N 2.714 122.921 119.950 0.427 0.000 2.091 1040 F HA -0.137 4.371 4.527 -0.032 0.000 0.299 1040 F C 2.260 178.201 175.800 0.235 0.000 1.103 1040 F CA 1.429 59.634 58.000 0.342 0.000 1.228 1040 F CB -1.094 38.143 39.000 0.395 0.000 0.984 1040 F HN 0.213 nan 8.300 nan 0.000 0.477 1041 G N 0.028 108.840 108.800 0.019 0.000 2.469 1041 G HA2 -0.256 3.686 3.960 -0.031 0.000 0.219 1041 G HA3 -0.256 3.686 3.960 -0.031 0.000 0.219 1041 G C 1.691 176.621 174.900 0.051 0.000 1.150 1041 G CA 1.460 46.364 45.100 -0.326 0.000 0.763 1041 G HN 0.392 nan 8.290 nan 0.000 0.561 1042 V N 0.332 120.489 119.914 0.406 0.000 2.427 1042 V HA -0.130 3.971 4.120 -0.031 0.000 0.248 1042 V C 2.961 179.256 176.094 0.336 0.000 1.051 1042 V CA 1.217 63.738 62.300 0.368 0.000 1.048 1042 V CB -0.327 31.551 31.823 0.092 0.000 0.666 1042 V HN 0.244 nan 8.190 nan 0.000 0.456 1043 V N -0.106 119.988 119.914 0.300 0.000 2.287 1043 V HA -0.258 3.844 4.120 -0.031 0.000 0.248 1043 V C 2.427 178.564 176.094 0.071 0.000 1.053 1043 V CA 2.174 64.613 62.300 0.232 0.000 1.027 1043 V CB -0.580 31.349 31.823 0.176 0.000 0.646 1043 V HN 0.496 nan 8.190 nan 0.000 0.447 1044 L N -0.655 120.472 121.223 -0.161 0.000 2.079 1044 L HA -0.201 4.120 4.340 -0.031 0.000 0.210 1044 L C 2.252 179.183 176.870 0.103 0.000 1.081 1044 L CA 2.124 56.894 54.840 -0.116 0.000 0.752 1044 L CB -0.987 40.849 42.059 -0.371 0.000 0.896 1044 L HN 0.515 nan 8.230 nan 0.000 0.433 1045 Y N 0.568 120.892 120.300 0.040 0.000 2.114 1045 Y HA -0.272 4.260 4.550 -0.031 0.000 0.284 1045 Y C 2.410 178.388 175.900 0.130 0.000 1.143 1045 Y CA 2.223 60.402 58.100 0.132 0.000 1.135 1045 Y CB -0.251 38.348 38.460 0.231 0.000 0.980 1045 Y HN 0.348 nan 8.280 nan 0.000 0.499 1046 E N 0.359 120.672 120.200 0.188 0.000 2.086 1046 E HA -0.278 4.053 4.350 -0.031 0.000 0.200 1046 E C 2.228 178.807 176.600 -0.034 0.000 1.012 1046 E CA 1.896 58.357 56.400 0.101 0.000 0.812 1046 E CB -0.445 29.416 29.700 0.267 0.000 0.743 1046 E HN 0.527 nan 8.360 nan 0.000 0.453 1047 L N -0.341 120.871 121.223 -0.019 0.000 2.012 1047 L HA -0.201 4.120 4.340 -0.031 0.000 0.210 1047 L C 2.318 178.940 176.870 -0.413 0.000 1.073 1047 L CA 1.241 55.976 54.840 -0.174 0.000 0.748 1047 L CB -0.376 41.617 42.059 -0.109 0.000 0.891 1047 L HN 0.109 nan 8.230 nan 0.000 0.431 1048 F N -0.121 119.661 119.950 -0.281 0.000 2.661 1048 F HA -0.108 4.401 4.527 -0.031 0.000 0.298 1048 F C 2.649 178.366 175.800 -0.139 0.000 1.137 1048 F CA 1.260 59.113 58.000 -0.245 0.000 1.454 1048 F CB -0.578 38.290 39.000 -0.219 0.000 1.103 1048 F HN 0.171 nan 8.300 nan 0.000 0.577 1049 T N -4.279 110.196 114.554 -0.132 0.000 3.085 1049 T HA -0.183 4.149 4.350 -0.031 0.000 0.263 1049 T C 0.659 175.434 174.700 0.126 0.000 1.127 1049 T CA 0.426 62.479 62.100 -0.077 0.000 1.103 1049 T CB -0.886 67.842 68.868 -0.232 0.000 0.921 1049 T HN 0.353 nan 8.240 nan 0.000 0.510 1050 Y N 1.502 121.767 120.300 -0.057 0.000 4.079 1050 Y HA -0.201 4.330 4.550 -0.031 0.000 0.223 1050 Y C 0.581 176.478 175.900 -0.005 0.000 1.155 1050 Y CA 0.233 58.316 58.100 -0.028 0.000 1.805 1050 Y CB -2.348 36.096 38.460 -0.027 0.000 1.571 1050 Y HN 0.286 nan 8.280 nan 0.000 0.654 1051 I N -2.747 117.875 120.570 0.086 0.000 6.395 1051 I HA -0.311 3.841 4.170 -0.031 0.000 0.126 1051 I C 0.815 176.982 176.117 0.084 0.000 1.812 1051 I CA 1.143 62.497 61.300 0.090 0.000 2.112 1051 I CB -2.597 35.461 38.000 0.097 0.000 3.457 1051 I HN 0.541 nan 8.210 nan 0.000 0.192 1052 E N 1.260 121.504 120.200 0.074 0.000 2.351 1052 E HA 0.485 4.816 4.350 -0.031 0.000 0.266 1052 E C 1.470 178.097 176.600 0.046 0.000 1.031 1052 E CA 0.702 57.132 56.400 0.050 0.000 0.911 1052 E CB 0.389 30.111 29.700 0.036 0.000 0.986 1052 E HN 0.609 nan 8.360 nan 0.000 0.446 1053 K N 1.154 121.579 120.400 0.042 0.000 2.044 1053 K HA -0.187 4.114 4.320 -0.031 0.000 0.210 1053 K C 2.382 179.005 176.600 0.038 0.000 1.049 1053 K CA 2.293 58.608 56.287 0.047 0.000 0.927 1053 K CB -1.027 31.496 32.500 0.039 0.000 0.713 1053 K HN 1.218 nan 8.250 nan 0.000 0.443 1054 S N -0.091 115.623 115.700 0.023 0.000 2.603 1054 S HA 0.009 4.460 4.470 -0.031 0.000 0.229 1054 S C 1.258 175.863 174.600 0.008 0.000 0.972 1054 S CA 0.680 58.885 58.200 0.009 0.000 0.935 1054 S CB 0.154 63.355 63.200 0.001 0.000 0.769 1054 S HN 0.465 nan 8.310 nan 0.000 0.536 1055 K N 2.141 122.558 120.400 0.028 0.000 2.358 1055 K HA 0.226 4.527 4.320 -0.031 0.000 0.200 1055 K C 0.642 177.311 176.600 0.116 0.000 1.030 1055 K CA 0.176 56.495 56.287 0.053 0.000 1.097 1055 K CB 0.472 32.988 32.500 0.027 0.000 0.862 1055 K HN 0.601 nan 8.250 nan 0.000 0.534 1056 S N 1.338 117.088 115.700 0.084 0.000 2.573 1056 S HA 0.108 4.560 4.470 -0.031 0.000 0.277 1056 S C -1.792 172.802 174.600 -0.010 0.000 1.346 1056 S CA -0.762 57.507 58.200 0.115 0.000 1.034 1056 S CB 0.975 64.251 63.200 0.127 0.000 0.879 1056 S HN -0.152 nan 8.310 nan 0.000 0.528 1057 P HA -0.014 nan 4.420 nan 0.000 0.217 1057 P C -1.603 175.434 177.300 -0.438 0.000 1.148 1057 P CA 1.160 63.994 63.100 -0.443 0.000 0.828 1057 P CB -1.099 30.151 31.700 -0.750 0.000 0.783 1058 P HA -0.123 nan 4.420 nan 0.000 0.215 1058 P C 1.569 178.601 177.300 -0.446 0.000 1.157 1058 P CA 1.868 64.586 63.100 -0.637 0.000 0.863 1058 P CB -0.647 30.997 31.700 -0.093 0.000 0.787 1059 A N 0.128 122.826 122.820 -0.205 0.000 1.908 1059 A HA -0.238 4.064 4.320 -0.031 0.000 0.218 1059 A C 2.213 179.694 177.584 -0.172 0.000 1.181 1059 A CA 1.683 53.638 52.037 -0.135 0.000 0.627 1059 A CB -1.193 17.771 19.000 -0.061 0.000 0.818 1059 A HN 0.097 nan 8.150 nan 0.000 0.445 1060 E N -0.787 119.269 120.200 -0.240 0.000 2.047 1060 E HA -0.126 4.205 4.350 -0.031 0.000 0.191 1060 E C 1.849 178.274 176.600 -0.292 0.000 0.987 1060 E CA 0.988 57.217 56.400 -0.285 0.000 0.799 1060 E CB -0.443 29.005 29.700 -0.421 0.000 0.752 1060 E HN 0.771 nan 8.360 nan 0.000 0.449 1061 F N 0.357 120.103 119.950 -0.340 0.000 2.171 1061 F HA -0.169 4.340 4.527 -0.030 0.000 0.300 1061 F C 2.509 178.195 175.800 -0.190 0.000 1.090 1061 F CA 0.465 58.296 58.000 -0.283 0.000 1.293 1061 F CB -0.033 38.746 39.000 -0.369 0.000 1.013 1061 F HN 0.008 nan 8.300 nan 0.000 0.486 1062 M N -0.262 119.291 119.600 -0.078 0.000 2.175 1062 M HA -0.140 4.321 4.480 -0.031 0.000 0.264 1062 M C 2.072 178.366 176.300 -0.010 0.000 1.063 1062 M CA 1.559 56.849 55.300 -0.016 0.000 1.119 1062 M CB -1.054 31.521 32.600 -0.041 0.000 1.377 1062 M HN 0.108 nan 8.290 nan 0.000 0.415 1063 R N -0.553 119.923 120.500 -0.039 0.000 2.073 1063 R HA 0.004 4.325 4.340 -0.031 0.000 0.229 1063 R C 2.221 178.509 176.300 -0.019 0.000 1.120 1063 R CA 1.154 57.234 56.100 -0.033 0.000 0.967 1063 R CB -0.225 30.046 30.300 -0.048 0.000 0.862 1063 R HN 0.362 nan 8.270 nan 0.000 0.436 1064 M N 0.140 119.735 119.600 -0.009 0.000 2.159 1064 M HA -0.143 4.318 4.480 -0.031 0.000 0.263 1064 M C 2.192 178.511 176.300 0.031 0.000 1.063 1064 M CA 1.590 56.900 55.300 0.017 0.000 1.110 1064 M CB -0.165 32.461 32.600 0.043 0.000 1.374 1064 M HN 0.138 nan 8.290 nan 0.000 0.411 1065 I N -0.489 120.109 120.570 0.047 0.000 2.286 1065 I HA -0.026 4.125 4.170 -0.031 0.000 0.245 1065 I C 0.788 176.863 176.117 -0.070 0.000 1.104 1065 I CA 0.725 62.028 61.300 0.005 0.000 1.397 1065 I CB -0.155 37.876 38.000 0.052 0.000 1.072 1065 I HN 0.440 nan 8.210 nan 0.000 0.417 1066 G N 1.126 109.903 108.800 -0.039 0.000 3.101 1066 G HA2 -0.145 3.797 3.960 -0.031 0.000 0.672 1066 G HA3 -0.145 3.797 3.960 -0.031 0.000 0.672 1066 G C -0.227 174.657 174.900 -0.027 0.000 1.331 1066 G CA -0.697 44.373 45.100 -0.049 0.000 0.925 1066 G HN 0.030 nan 8.290 nan 0.000 0.596 1067 N N 1.000 119.692 118.700 -0.014 0.000 2.550 1067 N HA -0.059 4.663 4.740 -0.031 0.000 0.186 1067 N C 1.848 177.362 175.510 0.005 0.000 1.110 1067 N CA 1.203 54.254 53.050 0.001 0.000 0.912 1067 N CB 0.110 38.597 38.487 -0.001 0.000 0.968 1067 N HN 0.832 nan 8.380 nan 0.000 0.448 1068 D N 0.222 120.618 120.400 -0.007 0.000 2.219 1068 D HA -0.112 4.509 4.640 -0.031 0.000 0.205 1068 D C 0.198 176.503 176.300 0.009 0.000 0.970 1068 D CA 0.845 54.843 54.000 -0.002 0.000 0.851 1068 D CB -0.105 40.686 40.800 -0.014 0.000 0.943 1068 D HN -0.108 nan 8.370 nan 0.000 0.488 1069 K N 1.384 121.787 120.400 0.006 0.000 2.379 1069 K HA 0.182 4.483 4.320 -0.031 0.000 0.284 1069 K C 0.701 177.342 176.600 0.069 0.000 1.044 1069 K CA -0.036 56.275 56.287 0.040 0.000 0.974 1069 K CB 0.965 33.489 32.500 0.040 0.000 0.962 1069 K HN 0.551 nan 8.250 nan 0.000 0.474 1070 Q N 0.172 120.016 119.800 0.072 0.000 2.552 1070 Q HA 0.629 4.951 4.340 -0.031 0.000 0.289 1070 Q C 0.642 176.680 176.000 0.063 0.000 1.097 1070 Q CA -0.626 55.217 55.803 0.066 0.000 0.812 1070 Q CB 1.273 30.041 28.738 0.048 0.000 1.460 1070 Q HN 0.493 nan 8.270 nan 0.000 0.452 1071 G N 1.435 110.266 108.800 0.052 0.000 2.698 1071 G HA2 -0.447 3.495 3.960 -0.031 0.000 0.337 1071 G HA3 -0.447 3.495 3.960 -0.031 0.000 0.337 1071 G C 0.783 175.700 174.900 0.029 0.000 1.196 1071 G CA 1.089 46.210 45.100 0.036 0.000 0.965 1071 G HN 0.893 nan 8.290 nan 0.000 0.550 1072 Q N -0.272 119.540 119.800 0.021 0.000 2.352 1072 Q HA 0.283 4.605 4.340 -0.031 0.000 0.212 1072 Q C 2.409 178.406 176.000 -0.005 0.000 0.888 1072 Q CA 0.869 56.672 55.803 0.000 0.000 0.934 1072 Q CB 0.050 28.784 28.738 -0.007 0.000 1.093 1072 Q HN 0.585 nan 8.270 nan 0.000 0.523 1073 M N 0.963 120.580 119.600 0.028 0.000 2.296 1073 M HA 0.047 4.508 4.480 -0.031 0.000 0.265 1073 M C 2.160 178.518 176.300 0.096 0.000 1.064 1073 M CA 0.662 55.984 55.300 0.037 0.000 1.109 1073 M CB -0.867 31.818 32.600 0.142 0.000 1.396 1073 M HN 0.153 nan 8.290 nan 0.000 0.430 1074 I N -0.152 120.487 120.570 0.115 0.000 2.151 1074 I HA -0.300 3.851 4.170 -0.031 0.000 0.243 1074 I C 2.269 178.415 176.117 0.049 0.000 1.080 1074 I CA 1.251 62.632 61.300 0.134 0.000 1.339 1074 I CB -0.580 37.489 38.000 0.115 0.000 1.039 1074 I HN 0.048 nan 8.210 nan 0.000 0.409 1075 V N 0.571 120.459 119.914 -0.044 0.000 2.427 1075 V HA -0.269 3.832 4.120 -0.031 0.000 0.248 1075 V C 2.767 178.802 176.094 -0.099 0.000 1.051 1075 V CA 2.368 64.603 62.300 -0.108 0.000 1.048 1075 V CB -1.677 30.075 31.823 -0.119 0.000 0.666 1075 V HN 0.544 nan 8.190 nan 0.000 0.456 1076 F N -0.252 119.628 119.950 -0.116 0.000 2.102 1076 F HA -0.230 4.278 4.527 -0.031 0.000 0.298 1076 F C 2.555 178.246 175.800 -0.181 0.000 1.105 1076 F CA 2.383 60.276 58.000 -0.179 0.000 1.239 1076 F CB -1.316 37.525 39.000 -0.265 0.000 0.991 1076 F HN 0.382 nan 8.300 nan 0.000 0.474 1077 H N -0.926 118.132 119.070 -0.020 0.000 2.423 1077 H HA -0.082 4.455 4.556 -0.031 0.000 0.297 1077 H C 2.347 177.665 175.328 -0.017 0.000 1.075 1077 H CA 1.823 57.868 56.048 -0.005 0.000 1.342 1077 H CB -0.574 29.199 29.762 0.018 0.000 1.395 1077 H HN 0.482 nan 8.280 nan 0.000 0.530 1078 L N 0.919 122.178 121.223 0.061 0.000 2.017 1078 L HA -0.099 4.223 4.340 -0.031 0.000 0.208 1078 L C 2.317 179.133 176.870 -0.090 0.000 1.073 1078 L CA 1.213 56.020 54.840 -0.054 0.000 0.745 1078 L CB -0.667 41.303 42.059 -0.149 0.000 0.894 1078 L HN 0.089 nan 8.230 nan 0.000 0.432 1079 I N -0.541 119.973 120.570 -0.093 0.000 2.163 1079 I HA -0.276 3.875 4.170 -0.031 0.000 0.243 1079 I C 2.487 178.574 176.117 -0.050 0.000 1.085 1079 I CA 1.235 62.479 61.300 -0.093 0.000 1.347 1079 I CB -0.477 37.463 38.000 -0.100 0.000 1.044 1079 I HN 0.339 nan 8.210 nan 0.000 0.408 1080 E N 0.534 120.719 120.200 -0.025 0.000 2.038 1080 E HA -0.271 4.060 4.350 -0.031 0.000 0.195 1080 E C 2.166 178.785 176.600 0.031 0.000 1.000 1080 E CA 1.326 57.730 56.400 0.008 0.000 0.803 1080 E CB -0.604 29.118 29.700 0.037 0.000 0.750 1080 E HN 0.323 nan 8.360 nan 0.000 0.448 1081 L N 1.137 122.389 121.223 0.048 0.000 2.013 1081 L HA -0.204 4.118 4.340 -0.031 0.000 0.212 1081 L C 2.387 179.298 176.870 0.068 0.000 1.073 1081 L CA 1.583 56.464 54.840 0.068 0.000 0.753 1081 L CB -0.560 41.553 42.059 0.089 0.000 0.890 1081 L HN 0.084 nan 8.230 nan 0.000 0.432 1082 L N -1.045 120.205 121.223 0.044 0.000 2.093 1082 L HA -0.219 4.103 4.340 -0.031 0.000 0.208 1082 L C 2.788 179.706 176.870 0.080 0.000 1.085 1082 L CA 1.494 56.384 54.840 0.085 0.000 0.755 1082 L CB -0.792 41.294 42.059 0.046 0.000 0.904 1082 L HN 0.192 nan 8.230 nan 0.000 0.435 1083 K N 0.203 120.624 120.400 0.034 0.000 2.147 1083 K HA -0.098 4.204 4.320 -0.031 0.000 0.205 1083 K C 1.289 177.914 176.600 0.043 0.000 1.049 1083 K CA 1.194 57.498 56.287 0.028 0.000 0.936 1083 K CB -0.485 32.017 32.500 0.003 0.000 0.722 1083 K HN 0.432 nan 8.250 nan 0.000 0.446 1084 N N 1.769 120.498 118.700 0.048 0.000 2.375 1084 N HA 0.079 4.801 4.740 -0.031 0.000 0.220 1084 N C -0.202 175.346 175.510 0.063 0.000 1.170 1084 N CA 0.193 53.273 53.050 0.050 0.000 0.833 1084 N CB -0.135 38.380 38.487 0.046 0.000 1.069 1084 N HN 0.301 nan 8.380 nan 0.000 0.479 1085 N N -0.150 118.598 118.700 0.080 0.000 2.693 1085 N HA -0.146 4.576 4.740 -0.031 0.000 0.249 1085 N C 0.299 175.864 175.510 0.093 0.000 1.119 1085 N CA 1.043 54.149 53.050 0.095 0.000 0.717 1085 N CB -1.364 37.170 38.487 0.079 0.000 1.071 1085 N HN 0.430 nan 8.380 nan 0.000 0.555 1086 G N -0.011 108.846 108.800 0.095 0.000 2.398 1086 G HA2 0.432 4.373 3.960 -0.031 0.000 0.246 1086 G HA3 0.432 4.373 3.960 -0.031 0.000 0.246 1086 G C 0.270 175.235 174.900 0.109 0.000 1.289 1086 G CA -0.127 45.032 45.100 0.098 0.000 0.869 1086 G HN 0.130 nan 8.290 nan 0.000 0.543 1087 R N 0.943 121.473 120.500 0.050 0.000 2.739 1087 R HA 0.303 4.624 4.340 -0.031 0.000 0.271 1087 R C -0.409 175.753 176.300 -0.231 0.000 1.010 1087 R CA -1.002 55.053 56.100 -0.074 0.000 0.897 1087 R CB 1.431 31.754 30.300 0.038 0.000 1.236 1087 R HN 0.459 nan 8.270 nan 0.000 0.466 1088 L N 3.732 124.600 121.223 -0.591 0.000 2.456 1088 L HA 0.211 4.532 4.340 -0.031 0.000 0.272 1088 L C -1.547 175.249 176.870 -0.124 0.000 1.189 1088 L CA -1.153 53.284 54.840 -0.672 0.000 0.846 1088 L CB 0.198 41.509 42.059 -1.247 0.000 1.111 1088 L HN 0.275 nan 8.230 nan 0.000 0.475 1089 P HA 0.128 nan 4.420 nan 0.000 0.278 1089 P C -0.931 176.364 177.300 -0.009 0.000 1.258 1089 P CA -0.832 62.267 63.100 -0.001 0.000 0.811 1089 P CB 0.680 32.351 31.700 -0.048 0.000 1.063 1090 R N 1.675 121.872 120.500 -0.505 0.000 2.458 1090 R HA 0.168 4.490 4.340 -0.031 0.000 0.303 1090 R C -1.887 174.289 176.300 -0.206 0.000 1.013 1090 R CA -1.087 54.577 56.100 -0.727 0.000 1.026 1090 R CB -0.638 29.049 30.300 -1.022 0.000 0.948 1090 R HN 0.367 nan 8.270 nan 0.000 0.417 1091 P HA -0.025 nan 4.420 nan 0.000 0.269 1091 P C -0.987 176.295 177.300 -0.029 0.000 1.209 1091 P CA -0.180 62.885 63.100 -0.059 0.000 0.776 1091 P CB 0.508 32.149 31.700 -0.099 0.000 0.876 1092 D N 1.097 121.498 120.400 0.001 0.000 2.450 1092 D HA 0.255 4.877 4.640 -0.031 0.000 0.247 1092 D C 1.481 177.834 176.300 0.089 0.000 1.162 1092 D CA 1.967 55.980 54.000 0.021 0.000 0.879 1092 D CB -0.276 40.533 40.800 0.015 0.000 1.163 1092 D HN 0.629 nan 8.370 nan 0.000 0.472 1093 G N 2.806 111.659 108.800 0.088 0.000 2.176 1093 G HA2 -0.294 3.647 3.960 -0.031 0.000 0.253 1093 G HA3 -0.294 3.647 3.960 -0.031 0.000 0.253 1093 G C 0.683 175.723 174.900 0.233 0.000 0.979 1093 G CA 0.140 45.352 45.100 0.188 0.000 0.641 1093 G HN 0.774 nan 8.290 nan 0.000 0.530 1094 C N 3.272 122.622 119.300 0.084 0.000 2.627 1094 C HA 0.589 5.031 4.460 -0.031 0.000 0.404 1094 C C -1.135 173.777 174.990 -0.131 0.000 1.340 1094 C CA -1.603 57.348 59.018 -0.112 0.000 1.758 1094 C CB -0.062 27.551 27.740 -0.212 0.000 2.501 1094 C HN 0.397 nan 8.230 nan 0.000 0.588 1095 P HA 0.126 nan 4.420 nan 0.000 0.271 1095 P C 0.495 177.739 177.300 -0.094 0.000 1.218 1095 P CA 0.278 63.325 63.100 -0.087 0.000 0.780 1095 P CB 0.565 32.225 31.700 -0.066 0.000 0.901 1096 D N 2.403 122.780 120.400 -0.038 0.000 2.154 1096 D HA -0.268 4.353 4.640 -0.031 0.000 0.190 1096 D C 1.578 177.865 176.300 -0.021 0.000 1.003 1096 D CA 2.018 56.016 54.000 -0.003 0.000 0.849 1096 D CB -0.147 40.654 40.800 0.002 0.000 0.942 1096 D HN 0.634 nan 8.370 nan 0.000 0.446 1097 E N -0.105 120.064 120.200 -0.051 0.000 2.204 1097 E HA -0.183 4.149 4.350 -0.031 0.000 0.195 1097 E C 2.113 178.642 176.600 -0.118 0.000 0.990 1097 E CA 0.795 57.154 56.400 -0.069 0.000 0.821 1097 E CB -0.239 29.430 29.700 -0.052 0.000 0.750 1097 E HN 0.345 nan 8.360 nan 0.000 0.477 1098 I N 0.459 120.921 120.570 -0.179 0.000 2.333 1098 I HA -0.170 3.982 4.170 -0.031 0.000 0.246 1098 I C 2.382 178.345 176.117 -0.258 0.000 1.106 1098 I CA 0.978 62.104 61.300 -0.291 0.000 1.411 1098 I CB -1.265 36.378 38.000 -0.596 0.000 1.082 1098 I HN 0.150 nan 8.210 nan 0.000 0.420 1099 Y N 1.500 121.613 120.300 -0.312 0.000 2.224 1099 Y HA -0.254 4.277 4.550 -0.031 0.000 0.289 1099 Y C 2.795 178.554 175.900 -0.236 0.000 1.146 1099 Y CA 1.592 59.541 58.100 -0.251 0.000 1.182 1099 Y CB -0.018 38.348 38.460 -0.156 0.000 0.983 1099 Y HN 0.019 nan 8.280 nan 0.000 0.524 1100 M N -0.499 118.973 119.600 -0.214 0.000 2.149 1100 M HA -0.261 4.201 4.480 -0.031 0.000 0.261 1100 M C 1.987 178.091 176.300 -0.327 0.000 1.064 1100 M CA 1.706 56.850 55.300 -0.261 0.000 1.102 1100 M CB -0.381 32.139 32.600 -0.133 0.000 1.369 1100 M HN 0.341 nan 8.290 nan 0.000 0.408 1101 I N -0.180 120.209 120.570 -0.301 0.000 2.252 1101 I HA -0.307 3.845 4.170 -0.031 0.000 0.245 1101 I C 2.475 178.306 176.117 -0.475 0.000 1.102 1101 I CA 1.291 62.418 61.300 -0.289 0.000 1.385 1101 I CB -0.264 37.622 38.000 -0.189 0.000 1.064 1101 I HN 0.320 nan 8.210 nan 0.000 0.414 1102 M N 0.176 119.370 119.600 -0.676 0.000 2.080 1102 M HA -0.202 4.259 4.480 -0.031 0.000 0.260 1102 M C 2.490 177.895 176.300 -1.492 0.000 1.068 1102 M CA 2.529 57.106 55.300 -1.205 0.000 1.109 1102 M CB -0.777 31.081 32.600 -1.237 0.000 1.342 1102 M HN 0.405 nan 8.290 nan 0.000 0.405 1103 T N -1.952 111.972 114.554 -1.049 0.000 2.867 1103 T HA -0.107 4.225 4.350 -0.031 0.000 0.268 1103 T C 1.499 175.958 174.700 -0.402 0.000 1.057 1103 T CA 1.322 63.039 62.100 -0.639 0.000 1.136 1103 T CB -0.482 68.056 68.868 -0.549 0.000 0.874 1103 T HN 0.452 nan 8.240 nan 0.000 0.466 1104 E N 0.236 120.204 120.200 -0.387 0.000 2.106 1104 E HA -0.053 4.278 4.350 -0.031 0.000 0.192 1104 E C 2.377 178.839 176.600 -0.229 0.000 0.984 1104 E CA 1.135 57.391 56.400 -0.239 0.000 0.806 1104 E CB -0.362 29.222 29.700 -0.193 0.000 0.750 1104 E HN 0.552 nan 8.360 nan 0.000 0.458 1105 C N 0.332 119.402 119.300 -0.383 0.000 2.422 1105 C HA -0.114 4.328 4.460 -0.031 0.000 0.279 1105 C C 1.166 176.014 174.990 -0.237 0.000 1.305 1105 C CA 0.074 58.901 59.018 -0.317 0.000 1.757 1105 C CB -0.819 26.651 27.740 -0.450 0.000 1.962 1105 C HN 0.523 nan 8.230 nan 0.000 0.499 1106 W N 2.091 123.102 121.300 -0.481 0.000 2.708 1106 W HA 0.323 4.964 4.660 -0.031 0.000 0.440 1106 W C 0.420 176.794 176.519 -0.241 0.000 0.688 1106 W CA -0.947 55.860 57.345 -0.897 0.000 2.213 1106 W CB -1.620 27.221 29.460 -1.031 0.000 1.209 1106 W HN 0.317 nan 8.180 nan 0.000 0.783 1107 N N 1.450 120.270 118.700 0.201 0.000 2.458 1107 N HA -0.005 4.717 4.740 -0.031 0.000 0.270 1107 N C 1.080 176.815 175.510 0.375 0.000 1.102 1107 N CA 0.243 53.428 53.050 0.226 0.000 0.967 1107 N CB 0.727 39.284 38.487 0.117 0.000 1.078 1107 N HN -0.003 nan 8.380 nan 0.000 0.471 1108 N N 1.726 120.603 118.700 0.295 0.000 2.272 1108 N HA -0.161 4.560 4.740 -0.031 0.000 0.185 1108 N C 0.062 175.641 175.510 0.114 0.000 1.014 1108 N CA 0.793 53.964 53.050 0.202 0.000 0.870 1108 N CB -0.228 38.334 38.487 0.126 0.000 0.975 1108 N HN 0.562 nan 8.380 nan 0.000 0.433 1109 N N 1.318 120.080 118.700 0.103 0.000 2.402 1109 N HA 0.026 4.748 4.740 -0.031 0.000 0.252 1109 N C 1.148 176.698 175.510 0.067 0.000 1.118 1109 N CA -0.034 53.052 53.050 0.061 0.000 0.945 1109 N CB 1.005 39.519 38.487 0.045 0.000 1.147 1109 N HN -0.221 nan 8.380 nan 0.000 0.495 1110 V N 4.018 123.959 119.914 0.045 0.000 2.252 1110 V HA -0.347 3.754 4.120 -0.031 0.000 0.249 1110 V C 2.585 178.699 176.094 0.034 0.000 1.056 1110 V CA 2.719 65.045 62.300 0.043 0.000 1.022 1110 V CB -1.351 30.477 31.823 0.009 0.000 0.641 1110 V HN 0.872 nan 8.190 nan 0.000 0.445 1111 N N -0.999 117.712 118.700 0.020 0.000 2.453 1111 N HA -0.220 4.502 4.740 -0.031 0.000 0.183 1111 N C 1.772 177.286 175.510 0.007 0.000 1.041 1111 N CA 1.452 54.508 53.050 0.010 0.000 0.900 1111 N CB -0.503 37.988 38.487 0.006 0.000 0.961 1111 N HN 0.743 nan 8.380 nan 0.000 0.443 1112 Q N -0.740 119.069 119.800 0.015 0.000 2.425 1112 Q HA 0.121 4.442 4.340 -0.031 0.000 0.204 1112 Q C 0.205 176.204 176.000 -0.002 0.000 0.933 1112 Q CA -0.312 55.495 55.803 0.006 0.000 0.939 1112 Q CB 0.345 29.091 28.738 0.013 0.000 1.044 1112 Q HN 0.567 nan 8.270 nan 0.000 0.513 1113 R N 1.929 122.434 120.500 0.010 0.000 2.590 1113 R HA 0.102 4.424 4.340 -0.031 0.000 0.274 1113 R C -2.211 174.054 176.300 -0.058 0.000 1.061 1113 R CA -1.265 54.828 56.100 -0.012 0.000 1.081 1113 R CB -0.143 30.175 30.300 0.029 0.000 0.984 1113 R HN 0.004 nan 8.270 nan 0.000 0.448 1114 P HA 0.048 nan 4.420 nan 0.000 0.274 1114 P C -0.724 176.468 177.300 -0.180 0.000 1.256 1114 P CA -0.586 62.445 63.100 -0.115 0.000 0.795 1114 P CB 0.794 32.425 31.700 -0.114 0.000 1.038 1115 S N -0.548 115.065 115.700 -0.146 0.000 2.632 1115 S HA 0.296 4.747 4.470 -0.031 0.000 0.271 1115 S C 0.855 175.335 174.600 -0.199 0.000 1.260 1115 S CA -0.378 57.726 58.200 -0.161 0.000 1.010 1115 S CB 0.012 63.183 63.200 -0.049 0.000 0.965 1115 S HN 0.184 nan 8.310 nan 0.000 0.534 1116 F N 0.904 120.805 119.950 -0.082 0.000 2.216 1116 F HA 0.032 4.540 4.527 -0.031 0.000 0.300 1116 F C 2.706 178.447 175.800 -0.098 0.000 1.085 1116 F CA 1.445 59.358 58.000 -0.145 0.000 1.326 1116 F CB -0.551 38.358 39.000 -0.152 0.000 1.027 1116 F HN 0.718 nan 8.300 nan 0.000 0.497 1117 R N 0.693 121.260 120.500 0.112 0.000 2.083 1117 R HA -0.183 4.138 4.340 -0.031 0.000 0.237 1117 R C 1.797 178.115 176.300 0.030 0.000 1.137 1117 R CA 2.269 58.406 56.100 0.062 0.000 0.951 1117 R CB -0.534 29.794 30.300 0.047 0.000 0.851 1117 R HN 0.107 nan 8.270 nan 0.000 0.434 1118 D N 0.626 121.027 120.400 0.002 0.000 2.097 1118 D HA -0.159 4.463 4.640 -0.031 0.000 0.195 1118 D C 2.070 178.366 176.300 -0.007 0.000 0.989 1118 D CA 1.412 55.405 54.000 -0.012 0.000 0.827 1118 D CB -0.265 40.514 40.800 -0.035 0.000 0.966 1118 D HN 0.282 nan 8.370 nan 0.000 0.456 1119 L N 0.666 121.876 121.223 -0.023 0.000 2.042 1119 L HA -0.181 4.141 4.340 -0.031 0.000 0.210 1119 L C 2.516 179.414 176.870 0.047 0.000 1.076 1119 L CA 1.265 56.107 54.840 0.003 0.000 0.749 1119 L CB -0.431 41.590 42.059 -0.063 0.000 0.893 1119 L HN -0.013 nan 8.230 nan 0.000 0.432 1120 A N -0.097 122.751 122.820 0.045 0.000 1.933 1120 A HA -0.118 4.184 4.320 -0.031 0.000 0.218 1120 A C 2.467 180.083 177.584 0.053 0.000 1.175 1120 A CA 2.049 54.122 52.037 0.060 0.000 0.628 1120 A CB -1.092 17.942 19.000 0.057 0.000 0.814 1120 A HN 0.303 nan 8.150 nan 0.000 0.444 1121 L N -0.791 120.455 121.223 0.038 0.000 2.072 1121 L HA 0.050 4.371 4.340 -0.031 0.000 0.205 1121 L C 2.607 179.494 176.870 0.027 0.000 1.079 1121 L CA 2.238 57.096 54.840 0.030 0.000 0.752 1121 L CB -1.547 40.525 42.059 0.022 0.000 0.906 1121 L HN 0.515 nan 8.230 nan 0.000 0.436 1122 R N -0.561 119.953 120.500 0.023 0.000 2.081 1122 R HA -0.092 4.229 4.340 -0.031 0.000 0.235 1122 R C 2.289 178.607 176.300 0.029 0.000 1.131 1122 R CA 1.357 57.467 56.100 0.017 0.000 0.960 1122 R CB -0.570 29.732 30.300 0.004 0.000 0.856 1122 R HN 0.518 nan 8.270 nan 0.000 0.436 1123 V N 1.471 121.416 119.914 0.053 0.000 2.295 1123 V HA -0.251 3.850 4.120 -0.031 0.000 0.246 1123 V C 1.590 177.721 176.094 0.062 0.000 1.049 1123 V CA 1.953 64.296 62.300 0.072 0.000 1.024 1123 V CB -0.457 31.442 31.823 0.126 0.000 0.648 1123 V HN 0.276 nan 8.190 nan 0.000 0.447 1124 D N -0.520 119.914 120.400 0.057 0.000 2.133 1124 D HA -0.235 4.386 4.640 -0.031 0.000 0.195 1124 D C 2.184 178.505 176.300 0.034 0.000 0.997 1124 D CA 1.604 55.630 54.000 0.045 0.000 0.840 1124 D CB -0.201 40.623 40.800 0.040 0.000 0.947 1124 D HN 0.524 nan 8.370 nan 0.000 0.452 1125 Q N -0.180 119.637 119.800 0.029 0.000 2.079 1125 Q HA -0.066 4.255 4.340 -0.031 0.000 0.200 1125 Q C 2.363 178.376 176.000 0.022 0.000 0.974 1125 Q CA 0.679 56.495 55.803 0.021 0.000 0.840 1125 Q CB -0.026 28.721 28.738 0.015 0.000 0.898 1125 Q HN 0.275 nan 8.270 nan 0.000 0.430 1126 I N 0.092 120.677 120.570 0.024 0.000 2.361 1126 I HA -0.283 3.869 4.170 -0.031 0.000 0.251 1126 I C 2.520 178.659 176.117 0.037 0.000 1.133 1126 I CA 1.009 62.324 61.300 0.024 0.000 1.413 1126 I CB -0.172 37.839 38.000 0.018 0.000 1.073 1126 I HN 0.139 nan 8.210 nan 0.000 0.424 1127 R N 0.778 121.304 120.500 0.042 0.000 2.096 1127 R HA -0.174 4.148 4.340 -0.031 0.000 0.235 1127 R C 1.681 178.001 176.300 0.033 0.000 1.127 1127 R CA 1.656 57.782 56.100 0.044 0.000 0.968 1127 R CB -0.046 30.278 30.300 0.040 0.000 0.861 1127 R HN 0.327 nan 8.270 nan 0.000 0.440 1128 D N -0.352 120.064 120.400 0.027 0.000 2.162 1128 D HA -0.075 4.547 4.640 -0.031 0.000 0.203 1128 D C 1.328 177.640 176.300 0.020 0.000 0.967 1128 D CA 0.814 54.827 54.000 0.020 0.000 0.840 1128 D CB -0.382 40.428 40.800 0.017 0.000 0.972 1128 D HN 0.160 nan 8.370 nan 0.000 0.482 1129 N N 0.295 119.008 118.700 0.021 0.000 2.149 1129 N HA -0.089 4.632 4.740 -0.031 0.000 0.188 1129 N C 1.023 176.548 175.510 0.025 0.000 1.019 1129 N CA 0.577 53.639 53.050 0.020 0.000 0.857 1129 N CB -0.142 38.356 38.487 0.019 0.000 0.997 1129 N HN 0.277 nan 8.380 nan 0.000 0.426 1130 M N 0.000 119.620 119.600 0.034 0.000 2.572 1130 M HA 0.000 4.461 4.480 -0.031 0.000 0.227 1130 M CA 0.000 55.325 55.300 0.041 0.000 0.988 1130 M CB 0.000 32.637 32.600 0.062 0.000 1.302 1130 M HN 0.000 nan 8.290 nan 0.000 0.411