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 2w1i_1_B 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 0.000 175.841 176.000 -0.266 0.000 1.003 843 Q CA 0.000 55.756 55.803 -0.078 0.000 1.022 843 Q CB 0.000 28.788 28.738 0.084 0.000 1.108 844 F N 1.365 121.263 119.950 -0.088 0.000 2.325 844 F HA 0.239 4.767 4.527 0.003 0.000 0.369 844 F C 0.462 176.299 175.800 0.061 0.000 1.095 844 F CA -0.513 57.341 58.000 -0.242 0.000 1.082 844 F CB 1.119 39.855 39.000 -0.442 0.000 1.289 844 F HN 0.096 nan 8.300 nan 0.000 0.462 845 E N 3.055 123.513 120.200 0.430 0.000 2.220 845 E HA -0.035 4.317 4.350 0.003 0.000 0.272 845 E C 1.225 177.999 176.600 0.291 0.000 1.099 845 E CA 0.073 56.651 56.400 0.297 0.000 0.907 845 E CB 0.842 30.649 29.700 0.177 0.000 1.022 845 E HN 0.766 nan 8.360 nan 0.000 0.428 846 E N 4.879 125.184 120.200 0.176 0.000 2.331 846 E HA -0.261 4.091 4.350 0.003 0.000 0.199 846 E C 1.531 178.184 176.600 0.089 0.000 1.008 846 E CA 1.438 57.924 56.400 0.144 0.000 0.843 846 E CB -0.120 29.635 29.700 0.092 0.000 0.761 846 E HN 0.453 nan 8.360 nan 0.000 0.507 847 R N -0.034 120.452 120.500 -0.022 0.000 2.148 847 R HA -0.090 4.252 4.340 0.003 0.000 0.223 847 R C 1.168 177.431 176.300 -0.063 0.000 1.088 847 R CA 1.668 57.707 56.100 -0.102 0.000 0.985 847 R CB -0.669 29.499 30.300 -0.220 0.000 0.880 847 R HN 0.426 nan 8.270 nan 0.000 0.451 848 H N -0.155 118.966 119.070 0.085 0.000 2.539 848 H HA 0.166 4.723 4.556 0.003 0.000 0.267 848 H C -0.351 175.029 175.328 0.085 0.000 0.982 848 H CA -0.790 55.246 56.048 -0.020 0.000 1.146 848 H CB 0.418 30.009 29.762 -0.285 0.000 1.382 848 H HN -0.033 nan 8.280 nan 0.000 0.577 849 L N 2.648 124.059 121.223 0.313 0.000 2.407 849 L HA 0.054 4.396 4.340 0.003 0.000 0.282 849 L C 0.119 177.096 176.870 0.177 0.000 1.110 849 L CA 0.303 55.309 54.840 0.277 0.000 0.863 849 L CB 0.065 42.260 42.059 0.226 0.000 1.207 849 L HN 0.087 nan 8.230 nan 0.000 0.454 850 K N 4.269 124.756 120.400 0.145 0.000 2.234 850 K HA 0.207 4.529 4.320 0.003 0.000 0.277 850 K C -0.226 176.450 176.600 0.127 0.000 1.038 850 K CA -0.783 55.577 56.287 0.121 0.000 0.888 850 K CB 1.050 33.595 32.500 0.075 0.000 1.091 850 K HN 0.216 nan 8.250 nan 0.000 0.467 851 F N 3.598 123.556 119.950 0.013 0.000 2.595 851 F HA -0.081 4.448 4.527 0.004 0.000 0.359 851 F C 0.622 176.412 175.800 -0.017 0.000 1.147 851 F CA 0.629 58.627 58.000 -0.003 0.000 1.341 851 F CB 0.424 39.423 39.000 -0.002 0.000 1.104 851 F HN 0.466 nan 8.300 nan 0.000 0.603 852 L N 1.723 122.411 121.223 -0.893 0.000 2.658 852 L HA 0.223 4.565 4.340 0.003 0.000 0.201 852 L C -0.688 175.650 176.870 -0.885 0.000 1.050 852 L CA -0.085 54.379 54.840 -0.627 0.000 0.893 852 L CB 0.080 41.901 42.059 -0.397 0.000 1.503 852 L HN 0.685 nan 8.230 nan 0.000 0.485 853 Q N -0.359 118.751 119.800 -1.151 0.000 2.479 853 Q HA 0.366 4.708 4.340 0.003 0.000 0.276 853 Q C -1.497 174.213 176.000 -0.483 0.000 0.989 853 Q CA -0.728 54.641 55.803 -0.723 0.000 0.864 853 Q CB 1.763 30.341 28.738 -0.267 0.000 1.444 853 Q HN 0.005 nan 8.270 nan 0.000 0.388 854 Q N 0.993 120.821 119.800 0.046 0.000 2.421 854 Q HA 0.197 4.539 4.340 0.003 0.000 0.255 854 Q C 0.054 176.086 176.000 0.053 0.000 1.013 854 Q CA 0.400 56.299 55.803 0.161 0.000 0.895 854 Q CB 0.844 29.720 28.738 0.230 0.000 1.271 854 Q HN 0.685 nan 8.270 nan 0.000 0.460 855 L N -0.238 121.025 121.223 0.067 0.000 2.515 855 L HA 0.436 4.778 4.340 0.003 0.000 0.202 855 L C 0.839 177.744 176.870 0.058 0.000 1.056 855 L CA 0.305 55.186 54.840 0.068 0.000 0.847 855 L CB 0.528 42.648 42.059 0.101 0.000 1.131 855 L HN 0.752 nan 8.230 nan 0.000 0.484 856 G N -0.330 108.502 108.800 0.054 0.000 2.488 856 G HA2 0.378 4.340 3.960 0.003 0.000 0.301 856 G HA3 0.378 4.340 3.960 0.003 0.000 0.301 856 G C -1.673 173.240 174.900 0.023 0.000 1.339 856 G CA -0.447 44.674 45.100 0.034 0.000 0.803 856 G HN -0.153 nan 8.290 nan 0.000 0.482 857 K N 0.268 120.669 120.400 0.002 0.000 2.920 857 K HA 0.504 4.826 4.320 0.003 0.000 0.175 857 K C 0.325 176.900 176.600 -0.042 0.000 1.099 857 K CA -0.259 56.018 56.287 -0.017 0.000 0.939 857 K CB 0.416 32.906 32.500 -0.017 0.000 1.148 857 K HN 0.815 nan 8.250 nan 0.000 0.613 858 G N 2.474 111.251 108.800 -0.039 0.000 2.380 858 G HA2 0.093 4.055 3.960 0.003 0.000 0.262 858 G HA3 0.093 4.055 3.960 0.003 0.000 0.262 858 G C 0.179 175.021 174.900 -0.095 0.000 1.243 858 G CA -0.169 44.896 45.100 -0.058 0.000 0.865 858 G HN 0.694 nan 8.290 nan 0.000 0.513 859 N N 1.183 119.782 118.700 -0.168 0.000 2.468 859 N HA -0.288 4.454 4.740 0.003 0.000 0.161 859 N C 1.105 176.350 175.510 -0.442 0.000 0.341 859 N CA 2.660 55.504 53.050 -0.343 0.000 1.610 859 N CB -0.880 37.448 38.487 -0.266 0.000 1.308 859 N HN 0.530 nan 8.380 nan 0.000 0.404 860 F N 1.060 120.928 119.950 -0.137 0.000 2.721 860 F HA 0.449 4.977 4.527 0.003 0.000 0.301 860 F C 1.536 177.176 175.800 -0.266 0.000 1.096 860 F CA 0.592 58.453 58.000 -0.233 0.000 1.308 860 F CB 0.630 39.477 39.000 -0.253 0.000 1.086 860 F HN 0.372 nan 8.300 nan 0.000 0.587 861 G N -1.212 107.540 108.800 -0.080 0.000 3.058 861 G HA2 0.527 4.489 3.960 0.003 0.000 0.282 861 G HA3 0.527 4.489 3.960 0.003 0.000 0.282 861 G C -1.362 173.484 174.900 -0.091 0.000 1.248 861 G CA -0.516 44.494 45.100 -0.150 0.000 0.822 861 G HN -0.094 nan 8.290 nan 0.000 0.579 862 S N -1.760 113.889 115.700 -0.085 0.000 2.546 862 S HA 0.629 5.101 4.470 0.003 0.000 0.274 862 S C -1.363 173.239 174.600 0.004 0.000 1.121 862 S CA -0.439 57.746 58.200 -0.025 0.000 0.887 862 S CB 1.782 64.979 63.200 -0.006 0.000 1.094 862 S HN 0.708 nan 8.310 nan 0.000 0.474 863 V N 4.124 124.060 119.914 0.036 0.000 2.448 863 V HA 0.548 4.670 4.120 0.003 0.000 0.295 863 V C -0.317 175.827 176.094 0.083 0.000 1.025 863 V CA -0.577 61.759 62.300 0.060 0.000 0.859 863 V CB 1.484 33.344 31.823 0.063 0.000 0.988 863 V HN 0.894 nan 8.190 nan 0.000 0.431 864 E N 3.565 123.820 120.200 0.093 0.000 2.263 864 E HA 0.532 4.884 4.350 0.003 0.000 0.264 864 E C -0.761 175.836 176.600 -0.005 0.000 0.923 864 E CA -0.943 55.516 56.400 0.098 0.000 0.802 864 E CB 2.738 32.586 29.700 0.247 0.000 1.228 864 E HN 0.588 nan 8.360 nan 0.000 0.417 865 M N 2.441 121.952 119.600 -0.149 0.000 2.063 865 M HA 0.302 4.784 4.480 0.003 0.000 0.348 865 M C -1.471 174.655 176.300 -0.289 0.000 1.180 865 M CA -0.158 54.982 55.300 -0.266 0.000 1.059 865 M CB 0.095 32.453 32.600 -0.403 0.000 1.544 865 M HN 0.563 nan 8.290 nan 0.000 0.447 866 C N 3.562 122.761 119.300 -0.168 0.000 2.779 866 C HA 0.645 5.107 4.460 0.003 0.000 0.314 866 C C -0.213 174.749 174.990 -0.046 0.000 1.231 866 C CA -0.910 58.062 59.018 -0.077 0.000 1.652 866 C CB 2.337 30.094 27.740 0.030 0.000 2.198 866 C HN 0.863 nan 8.230 nan 0.000 0.483 867 R N 0.897 121.405 120.500 0.014 0.000 2.343 867 R HA 0.349 4.691 4.340 0.003 0.000 0.320 867 R C -1.700 174.699 176.300 0.166 0.000 0.956 867 R CA -0.406 55.727 56.100 0.055 0.000 0.836 867 R CB 0.755 31.058 30.300 0.005 0.000 1.151 867 R HN 0.793 nan 8.270 nan 0.000 0.450 868 Y N 3.518 123.871 120.300 0.088 0.000 2.539 868 Y HA 0.131 4.683 4.550 0.003 0.000 0.352 868 Y C -0.738 175.209 175.900 0.079 0.000 1.004 868 Y CA -0.316 57.875 58.100 0.152 0.000 1.278 868 Y CB 0.604 39.236 38.460 0.287 0.000 1.136 868 Y HN 0.569 nan 8.280 nan 0.000 0.528 869 D N 7.973 128.219 120.400 -0.257 0.000 2.552 869 D HA 0.313 4.955 4.640 0.003 0.000 0.285 869 D C -2.263 173.789 176.300 -0.412 0.000 1.206 869 D CA -1.862 51.995 54.000 -0.238 0.000 0.826 869 D CB 1.099 41.844 40.800 -0.091 0.000 1.179 869 D HN 0.250 nan 8.370 nan 0.000 0.508 870 P HA -0.005 nan 4.420 nan 0.000 0.219 870 P C 1.611 178.571 177.300 -0.567 0.000 1.154 870 P CA 0.403 62.883 63.100 -1.032 0.000 0.826 870 P CB 0.300 31.480 31.700 -0.866 0.000 0.795 871 L N -1.279 119.747 121.223 -0.329 0.000 2.450 871 L HA -0.105 4.237 4.340 0.003 0.000 0.224 871 L C 0.975 177.756 176.870 -0.149 0.000 1.149 871 L CA 0.939 55.666 54.840 -0.190 0.000 0.816 871 L CB -1.039 40.943 42.059 -0.128 0.000 0.932 871 L HN 0.046 nan 8.230 nan 0.000 0.449 872 Q N -0.027 119.672 119.800 -0.169 0.000 2.362 872 Q HA -0.244 4.098 4.340 0.003 0.000 0.220 872 Q C 0.751 176.715 176.000 -0.060 0.000 0.713 872 Q CA 1.563 57.306 55.803 -0.100 0.000 1.345 872 Q CB -1.410 27.286 28.738 -0.071 0.000 1.570 872 Q HN 0.873 nan 8.270 nan 0.000 0.701 873 D N -0.674 119.688 120.400 -0.063 0.000 2.340 873 D HA 0.061 4.703 4.640 0.003 0.000 0.217 873 D C 0.682 176.962 176.300 -0.034 0.000 1.081 873 D CA 0.447 54.422 54.000 -0.041 0.000 0.842 873 D CB -0.200 40.576 40.800 -0.040 0.000 0.934 873 D HN 0.432 nan 8.370 nan 0.000 0.511 874 N N -0.499 118.177 118.700 -0.039 0.000 2.901 874 N HA -0.193 4.549 4.740 0.003 0.000 0.248 874 N C 0.338 175.833 175.510 -0.025 0.000 1.044 874 N CA 1.104 54.137 53.050 -0.028 0.000 0.847 874 N CB -1.335 37.140 38.487 -0.020 0.000 1.127 874 N HN 0.460 nan 8.380 nan 0.000 0.562 875 T N -2.866 111.670 114.554 -0.030 0.000 3.081 875 T HA 0.296 4.648 4.350 0.003 0.000 0.250 875 T C 1.221 175.914 174.700 -0.011 0.000 1.100 875 T CA 0.477 62.565 62.100 -0.019 0.000 1.038 875 T CB 0.444 69.300 68.868 -0.021 0.000 0.962 875 T HN 0.367 nan 8.240 nan 0.000 0.516 876 G N 1.906 110.695 108.800 -0.018 0.000 2.667 876 G HA2 0.377 4.339 3.960 0.003 0.000 0.250 876 G HA3 0.377 4.339 3.960 0.003 0.000 0.250 876 G C -0.265 174.664 174.900 0.048 0.000 1.212 876 G CA -0.756 44.347 45.100 0.005 0.000 0.874 876 G HN 0.719 nan 8.290 nan 0.000 0.561 877 E N -0.797 119.466 120.200 0.105 0.000 2.360 877 E HA 0.284 4.636 4.350 0.003 0.000 0.269 877 E C -0.511 176.156 176.600 0.112 0.000 1.022 877 E CA -0.767 55.702 56.400 0.115 0.000 0.887 877 E CB 1.234 31.023 29.700 0.147 0.000 0.990 877 E HN 0.097 nan 8.360 nan 0.000 0.426 878 V N 5.462 125.409 119.914 0.055 0.000 2.408 878 V HA 0.229 4.351 4.120 0.003 0.000 0.267 878 V C 0.302 176.406 176.094 0.015 0.000 1.047 878 V CA -0.276 62.014 62.300 -0.018 0.000 0.937 878 V CB 0.416 32.169 31.823 -0.115 0.000 0.999 878 V HN 0.639 nan 8.190 nan 0.000 0.472 879 V N 2.756 122.664 119.914 -0.009 0.000 3.113 879 V HA 1.028 5.150 4.120 0.003 0.000 0.316 879 V C 0.017 176.105 176.094 -0.012 0.000 1.125 879 V CA -1.064 61.238 62.300 0.004 0.000 1.026 879 V CB 1.915 33.694 31.823 -0.074 0.000 1.080 879 V HN 0.873 nan 8.190 nan 0.000 0.444 880 A N 1.061 123.900 122.820 0.032 0.000 2.312 880 A HA 0.863 5.185 4.320 0.003 0.000 0.326 880 A C -0.680 176.893 177.584 -0.018 0.000 1.172 880 A CA -0.668 51.402 52.037 0.055 0.000 0.821 880 A CB 1.446 20.533 19.000 0.144 0.000 1.166 880 A HN 1.324 nan 8.150 nan 0.000 0.493 881 V N 2.775 122.691 119.914 0.004 0.000 2.482 881 V HA 0.330 4.452 4.120 0.003 0.000 0.295 881 V C -0.060 176.062 176.094 0.048 0.000 1.026 881 V CA -0.619 61.678 62.300 -0.005 0.000 0.856 881 V CB 1.520 33.343 31.823 0.000 0.000 1.001 881 V HN 0.956 nan 8.190 nan 0.000 0.424 882 K N 5.607 126.056 120.400 0.082 0.000 2.172 882 K HA 0.629 4.951 4.320 0.003 0.000 0.276 882 K C -0.299 176.376 176.600 0.126 0.000 1.013 882 K CA -0.586 55.771 56.287 0.117 0.000 0.913 882 K CB 0.918 33.547 32.500 0.215 0.000 1.055 882 K HN 0.794 nan 8.250 nan 0.000 0.461 883 K N 3.590 123.979 120.400 -0.019 0.000 2.480 883 K HA 0.395 4.717 4.320 0.003 0.000 0.258 883 K C -1.028 175.398 176.600 -0.291 0.000 0.990 883 K CA -1.003 55.232 56.287 -0.088 0.000 0.857 883 K CB 1.092 33.581 32.500 -0.018 0.000 1.384 883 K HN 0.361 nan 8.250 nan 0.000 0.446 884 L N 2.762 123.798 121.223 -0.312 0.000 2.265 884 L HA 0.139 4.481 4.340 0.003 0.000 0.288 884 L C 1.286 178.058 176.870 -0.163 0.000 1.058 884 L CA -0.313 54.341 54.840 -0.310 0.000 0.809 884 L CB 1.482 43.367 42.059 -0.291 0.000 1.179 884 L HN 0.877 nan 8.230 nan 0.000 0.429 885 Q N 2.300 122.027 119.800 -0.121 0.000 1.890 885 Q HA -0.104 4.238 4.340 0.003 0.000 0.208 885 Q C 0.166 176.084 176.000 -0.136 0.000 0.982 885 Q CA 1.687 57.455 55.803 -0.059 0.000 0.856 885 Q CB 0.169 28.946 28.738 0.064 0.000 0.915 885 Q HN 0.570 nan 8.270 nan 0.000 0.427 886 H N -0.127 118.903 119.070 -0.066 0.000 2.369 886 H HA 0.380 4.938 4.556 0.003 0.000 0.228 886 H C -0.907 174.412 175.328 -0.015 0.000 1.548 886 H CA -0.029 56.000 56.048 -0.031 0.000 1.275 886 H CB 0.449 30.199 29.762 -0.021 0.000 1.549 886 H HN 0.227 nan 8.280 nan 0.000 0.542 887 S N 1.180 116.884 115.700 0.008 0.000 2.566 887 S HA 0.105 4.577 4.470 0.003 0.000 0.280 887 S C 0.653 175.330 174.600 0.128 0.000 1.343 887 S CA -0.027 58.204 58.200 0.051 0.000 1.036 887 S CB 0.632 63.841 63.200 0.016 0.000 0.866 887 S HN 0.538 nan 8.310 nan 0.000 0.526 888 T N 2.423 117.099 114.554 0.203 0.000 2.780 888 T HA 0.395 4.747 4.350 0.003 0.000 0.263 888 T C 0.735 175.474 174.700 0.065 0.000 0.993 888 T CA -0.449 61.731 62.100 0.133 0.000 1.010 888 T CB 0.258 69.189 68.868 0.105 0.000 1.642 888 T HN 0.694 nan 8.240 nan 0.000 0.587 889 E N -0.254 119.956 120.200 0.017 0.000 2.431 889 E HA 0.058 4.410 4.350 0.003 0.000 0.200 889 E C 1.732 178.307 176.600 -0.042 0.000 0.995 889 E CA 0.453 56.855 56.400 0.002 0.000 0.915 889 E CB -0.042 29.658 29.700 -0.000 0.000 0.930 889 E HN 0.433 nan 8.360 nan 0.000 0.496 890 E N 0.178 120.311 120.200 -0.111 0.000 2.017 890 E HA -0.183 4.169 4.350 0.003 0.000 0.193 890 E C 1.863 178.319 176.600 -0.240 0.000 0.997 890 E CA 1.493 57.766 56.400 -0.212 0.000 0.804 890 E CB -0.643 28.850 29.700 -0.345 0.000 0.757 890 E HN 0.565 nan 8.360 nan 0.000 0.448 891 H N 0.377 119.378 119.070 -0.114 0.000 2.421 891 H HA -0.046 4.511 4.556 0.003 0.000 0.298 891 H C 2.157 177.444 175.328 -0.068 0.000 1.087 891 H CA 0.754 56.689 56.048 -0.189 0.000 1.330 891 H CB -0.033 29.623 29.762 -0.177 0.000 1.388 891 H HN -0.014 nan 8.280 nan 0.000 0.526 892 L N 0.894 122.178 121.223 0.101 0.000 2.191 892 L HA -0.155 4.187 4.340 0.003 0.000 0.212 892 L C 2.550 179.468 176.870 0.080 0.000 1.103 892 L CA 1.271 56.187 54.840 0.126 0.000 0.769 892 L CB -0.137 41.978 42.059 0.093 0.000 0.908 892 L HN 0.285 nan 8.230 nan 0.000 0.438 893 R N -1.224 119.285 120.500 0.016 0.000 2.127 893 R HA -0.066 4.276 4.340 0.003 0.000 0.217 893 R C 1.299 177.583 176.300 -0.027 0.000 1.074 893 R CA 1.337 57.429 56.100 -0.013 0.000 0.991 893 R CB -0.485 29.795 30.300 -0.034 0.000 0.895 893 R HN 0.277 nan 8.270 nan 0.000 0.450 894 D N 0.514 120.885 120.400 -0.047 0.000 2.194 894 D HA -0.127 4.515 4.640 0.003 0.000 0.204 894 D C 1.561 177.883 176.300 0.037 0.000 0.964 894 D CA 0.711 54.670 54.000 -0.069 0.000 0.846 894 D CB -0.272 40.404 40.800 -0.206 0.000 0.962 894 D HN 0.194 nan 8.370 nan 0.000 0.490 895 F N 1.858 121.751 119.950 -0.095 0.000 2.293 895 F HA 0.008 4.537 4.527 0.003 0.000 0.297 895 F C 2.130 177.906 175.800 -0.039 0.000 1.089 895 F CA 0.791 58.760 58.000 -0.052 0.000 1.377 895 F CB -0.030 38.951 39.000 -0.031 0.000 1.051 895 F HN -0.135 nan 8.300 nan 0.000 0.511 896 E N -0.260 119.890 120.200 -0.083 0.000 2.158 896 E HA -0.134 4.218 4.350 0.003 0.000 0.191 896 E C 2.321 178.831 176.600 -0.150 0.000 0.982 896 E CA 0.469 56.757 56.400 -0.186 0.000 0.823 896 E CB 0.051 29.698 29.700 -0.088 0.000 0.766 896 E HN 0.357 nan 8.360 nan 0.000 0.468 897 R N 0.398 120.840 120.500 -0.097 0.000 2.090 897 R HA -0.116 4.226 4.340 0.003 0.000 0.228 897 R C 2.339 178.561 176.300 -0.130 0.000 1.110 897 R CA 1.219 57.257 56.100 -0.104 0.000 0.973 897 R CB -0.213 30.037 30.300 -0.084 0.000 0.869 897 R HN 0.267 nan 8.270 nan 0.000 0.440 898 E N 1.303 121.453 120.200 -0.083 0.000 2.058 898 E HA -0.216 4.136 4.350 0.003 0.000 0.194 898 E C 1.930 178.464 176.600 -0.110 0.000 0.997 898 E CA 1.258 57.633 56.400 -0.041 0.000 0.801 898 E CB -0.067 29.710 29.700 0.128 0.000 0.746 898 E HN 0.270 nan 8.360 nan 0.000 0.450 899 I N 1.193 121.642 120.570 -0.202 0.000 2.163 899 I HA -0.270 3.902 4.170 0.003 0.000 0.243 899 I C 2.450 178.442 176.117 -0.209 0.000 1.085 899 I CA 1.171 62.350 61.300 -0.202 0.000 1.347 899 I CB -0.246 37.569 38.000 -0.308 0.000 1.044 899 I HN 0.131 nan 8.210 nan 0.000 0.408 900 E N 0.563 120.640 120.200 -0.205 0.000 2.106 900 E HA -0.155 4.197 4.350 0.003 0.000 0.192 900 E C 2.318 178.791 176.600 -0.213 0.000 0.984 900 E CA 1.021 57.300 56.400 -0.203 0.000 0.806 900 E CB -0.163 29.453 29.700 -0.140 0.000 0.750 900 E HN 0.399 nan 8.360 nan 0.000 0.458 901 I N 1.073 121.482 120.570 -0.269 0.000 2.069 901 I HA -0.287 3.885 4.170 0.003 0.000 0.237 901 I C 2.635 178.565 176.117 -0.311 0.000 1.053 901 I CA 1.054 62.117 61.300 -0.395 0.000 1.311 901 I CB -1.303 36.330 38.000 -0.612 0.000 1.030 901 I HN 0.138 nan 8.210 nan 0.000 0.398 902 L N 0.853 121.865 121.223 -0.352 0.000 2.046 902 L HA -0.216 4.126 4.340 0.003 0.000 0.208 902 L C 2.647 179.391 176.870 -0.210 0.000 1.077 902 L CA 1.898 56.547 54.840 -0.318 0.000 0.747 902 L CB -0.687 41.298 42.059 -0.124 0.000 0.896 902 L HN 0.169 nan 8.230 nan 0.000 0.432 903 K N -0.743 119.428 120.400 -0.382 0.000 2.059 903 K HA -0.243 4.079 4.320 0.003 0.000 0.212 903 K C 2.079 178.497 176.600 -0.303 0.000 1.050 903 K CA 2.003 57.864 56.287 -0.709 0.000 0.927 903 K CB -0.270 31.717 32.500 -0.855 0.000 0.714 903 K HN 0.602 nan 8.250 nan 0.000 0.447 904 S N -0.077 115.518 115.700 -0.175 0.000 2.522 904 S HA 0.029 4.501 4.470 0.003 0.000 0.227 904 S C 0.747 175.371 174.600 0.040 0.000 0.986 904 S CA -0.058 58.113 58.200 -0.049 0.000 0.929 904 S CB -0.129 63.079 63.200 0.014 0.000 0.769 904 S HN 0.170 nan 8.310 nan 0.000 0.529 905 L N 2.008 123.261 121.223 0.050 0.000 2.257 905 L HA 0.474 4.816 4.340 0.003 0.000 0.290 905 L C -0.535 176.449 176.870 0.190 0.000 1.044 905 L CA -0.336 54.630 54.840 0.211 0.000 0.810 905 L CB 1.192 43.317 42.059 0.110 0.000 1.193 905 L HN 0.188 nan 8.230 nan 0.000 0.425 906 Q N 3.748 123.692 119.800 0.240 0.000 2.394 906 Q HA 0.459 4.801 4.340 0.003 0.000 0.261 906 Q C -1.067 174.804 176.000 -0.215 0.000 1.023 906 Q CA -0.404 55.423 55.803 0.039 0.000 0.720 906 Q CB 1.804 30.575 28.738 0.055 0.000 1.241 906 Q HN 0.432 nan 8.270 nan 0.000 0.483 907 H N 1.432 120.308 119.070 -0.324 0.000 3.085 907 H HA 0.104 4.662 4.556 0.003 0.000 0.356 907 H C -0.444 174.771 175.328 -0.188 0.000 1.178 907 H CA -0.388 55.392 56.048 -0.445 0.000 1.214 907 H CB 1.894 31.186 29.762 -0.783 0.000 1.881 907 H HN 0.494 nan 8.280 nan 0.000 0.538 908 D N 1.520 121.660 120.400 -0.433 0.000 2.221 908 D HA -0.118 4.524 4.640 0.003 0.000 0.204 908 D C 0.586 176.894 176.300 0.013 0.000 0.982 908 D CA 1.018 54.906 54.000 -0.187 0.000 0.857 908 D CB 0.331 40.987 40.800 -0.241 0.000 0.934 908 D HN 0.433 nan 8.370 nan 0.000 0.475 909 N N -0.010 118.849 118.700 0.265 0.000 2.273 909 N HA 0.168 4.910 4.740 0.003 0.000 0.231 909 N C -0.228 175.407 175.510 0.209 0.000 1.134 909 N CA 0.025 53.219 53.050 0.241 0.000 0.856 909 N CB 1.534 40.181 38.487 0.266 0.000 1.068 909 N HN 0.202 nan 8.380 nan 0.000 0.510 910 I N 0.540 121.237 120.570 0.212 0.000 2.499 910 I HA 0.141 4.313 4.170 0.003 0.000 0.288 910 I C 0.146 176.378 176.117 0.190 0.000 1.048 910 I CA -0.942 60.500 61.300 0.237 0.000 1.062 910 I CB 2.934 41.097 38.000 0.270 0.000 1.238 910 I HN -0.264 nan 8.210 nan 0.000 0.426 911 V N 7.077 127.120 119.914 0.214 0.000 2.752 911 V HA -0.043 4.079 4.120 0.003 0.000 0.306 911 V C 0.301 176.483 176.094 0.147 0.000 1.099 911 V CA 0.382 62.777 62.300 0.158 0.000 1.240 911 V CB 0.300 32.224 31.823 0.169 0.000 0.887 911 V HN 0.656 nan 8.190 nan 0.000 0.499 912 K N 6.550 127.012 120.400 0.102 0.000 2.312 912 K HA 0.182 4.504 4.320 0.003 0.000 0.287 912 K C -0.444 176.223 176.600 0.112 0.000 1.062 912 K CA -0.214 56.135 56.287 0.103 0.000 0.934 912 K CB 0.699 33.242 32.500 0.071 0.000 1.027 912 K HN 0.756 nan 8.250 nan 0.000 0.478 913 Y N 3.168 123.475 120.300 0.012 0.000 2.610 913 Y HA -0.157 4.395 4.550 0.003 0.000 0.332 913 Y C 0.691 176.589 175.900 -0.003 0.000 1.201 913 Y CA 1.032 59.125 58.100 -0.011 0.000 1.465 913 Y CB 0.587 39.032 38.460 -0.026 0.000 1.283 913 Y HN 0.564 nan 8.280 nan 0.000 0.563 914 K N 3.647 123.644 120.400 -0.672 0.000 2.424 914 K HA 0.378 4.700 4.320 0.003 0.000 0.198 914 K C 0.193 176.458 176.600 -0.558 0.000 1.190 914 K CA 0.431 56.456 56.287 -0.436 0.000 0.935 914 K CB 1.008 33.345 32.500 -0.271 0.000 1.087 914 K HN 0.915 nan 8.250 nan 0.000 0.524 915 G N 0.682 108.835 108.800 -1.079 0.000 2.322 915 G HA2 0.301 4.263 3.960 0.003 0.000 0.295 915 G HA3 0.301 4.263 3.960 0.003 0.000 0.295 915 G C -1.439 173.212 174.900 -0.414 0.000 1.369 915 G CA -0.473 44.335 45.100 -0.487 0.000 0.821 915 G HN -0.020 nan 8.290 nan 0.000 0.536 916 V N -3.437 116.423 119.914 -0.090 0.000 3.204 916 V HA 0.921 5.043 4.120 0.003 0.000 0.316 916 V C -0.280 175.719 176.094 -0.159 0.000 1.160 916 V CA -1.103 61.085 62.300 -0.187 0.000 1.044 916 V CB 1.511 33.177 31.823 -0.261 0.000 1.136 916 V HN 1.395 nan 8.190 nan 0.000 0.455 917 C N 0.633 119.755 119.300 -0.297 0.000 2.642 917 C HA 0.780 5.242 4.460 0.003 0.000 0.344 917 C C -1.059 173.770 174.990 -0.268 0.000 1.110 917 C CA -0.486 58.449 59.018 -0.138 0.000 1.298 917 C CB 0.578 28.282 27.740 -0.058 0.000 1.827 917 C HN 0.838 nan 8.230 nan 0.000 0.467 918 Y N 2.333 122.663 120.300 0.051 0.000 2.534 918 Y HA 0.624 5.176 4.550 0.003 0.000 0.329 918 Y C 0.962 176.885 175.900 0.039 0.000 1.154 918 Y CA -0.262 57.863 58.100 0.041 0.000 1.192 918 Y CB 1.370 39.850 38.460 0.033 0.000 1.275 918 Y HN 0.699 nan 8.280 nan 0.000 0.491 925 L N 1.425 122.698 121.223 0.084 0.000 2.499 925 L HA 0.208 4.550 4.340 0.003 0.000 0.273 925 L C 0.401 177.344 176.870 0.122 0.000 1.195 925 L CA 1.049 55.883 54.840 -0.011 0.000 0.882 925 L CB 0.255 42.281 42.059 -0.056 0.000 1.133 925 L HN 0.411 nan 8.230 nan 0.000 0.483 926 K N 3.359 123.753 120.400 -0.010 0.000 2.324 926 K HA 0.529 4.851 4.320 0.003 0.000 0.253 926 K C -1.412 175.161 176.600 -0.044 0.000 0.932 926 K CA -0.969 55.364 56.287 0.076 0.000 0.799 926 K CB 1.965 34.477 32.500 0.021 0.000 1.154 926 K HN 0.312 nan 8.250 nan 0.000 0.425 927 L N 4.678 125.939 121.223 0.064 0.000 2.282 927 L HA 0.448 4.790 4.340 0.003 0.000 0.288 927 L C -1.188 175.602 176.870 -0.135 0.000 1.033 927 L CA -0.385 54.416 54.840 -0.065 0.000 0.807 927 L CB 0.763 42.849 42.059 0.044 0.000 1.209 927 L HN 0.442 nan 8.230 nan 0.000 0.423 928 I N 6.309 126.680 120.570 -0.332 0.000 2.354 928 I HA 0.489 4.661 4.170 0.003 0.000 0.292 928 I C -0.014 175.854 176.117 -0.414 0.000 0.989 928 I CA -0.326 60.691 61.300 -0.470 0.000 1.188 928 I CB 1.114 38.544 38.000 -0.951 0.000 1.342 928 I HN 0.742 nan 8.210 nan 0.000 0.457 929 M N 4.151 123.605 119.600 -0.245 0.000 2.593 929 M HA 0.338 4.820 4.480 0.003 0.000 0.290 929 M C -0.322 175.943 176.300 -0.058 0.000 1.244 929 M CA -0.840 54.386 55.300 -0.124 0.000 0.857 929 M CB 2.983 35.576 32.600 -0.012 0.000 1.738 929 M HN 0.561 nan 8.290 nan 0.000 0.461 930 E N 0.925 121.120 120.200 -0.008 0.000 2.452 930 E HA -0.036 4.316 4.350 0.003 0.000 0.261 930 E C -1.405 175.250 176.600 0.091 0.000 0.987 930 E CA -0.050 56.376 56.400 0.043 0.000 0.926 930 E CB 0.452 30.175 29.700 0.039 0.000 0.934 930 E HN 0.508 nan 8.360 nan 0.000 0.452 931 Y N 4.231 124.527 120.300 -0.007 0.000 2.365 931 Y HA 0.264 4.816 4.550 0.004 0.000 0.340 931 Y C -0.908 175.004 175.900 0.019 0.000 1.016 931 Y CA -0.772 57.328 58.100 0.001 0.000 1.196 931 Y CB 0.552 39.009 38.460 -0.006 0.000 1.167 931 Y HN 0.475 nan 8.280 nan 0.000 0.509 932 L N 9.915 130.816 121.223 -0.536 0.000 2.276 932 L HA 0.337 4.679 4.340 0.003 0.000 0.286 932 L C -1.531 174.903 176.870 -0.727 0.000 1.024 932 L CA -1.842 52.727 54.840 -0.451 0.000 0.826 932 L CB 1.607 43.540 42.059 -0.211 0.000 1.211 932 L HN 0.583 nan 8.230 nan 0.000 0.422 933 P HA -0.123 nan 4.420 nan 0.000 0.229 933 P C 0.666 177.840 177.300 -0.211 0.000 1.160 933 P CA 1.032 63.874 63.100 -0.429 0.000 0.777 933 P CB 0.148 31.771 31.700 -0.129 0.000 0.814 934 Y N 0.031 120.225 120.300 -0.177 0.000 2.468 934 Y HA 0.362 4.915 4.550 0.005 0.000 0.268 934 Y C 1.900 177.774 175.900 -0.044 0.000 1.177 934 Y CA 0.452 58.514 58.100 -0.064 0.000 1.265 934 Y CB -0.536 37.836 38.460 -0.147 0.000 1.103 934 Y HN 0.037 nan 8.280 nan 0.000 0.522 935 G N 0.487 109.298 108.800 0.018 0.000 2.641 935 G HA2 -0.294 3.668 3.960 0.003 0.000 0.254 935 G HA3 -0.294 3.668 3.960 0.003 0.000 0.254 935 G C 0.188 175.091 174.900 0.006 0.000 1.315 935 G CA -0.199 44.911 45.100 0.016 0.000 0.907 935 G HN 0.585 nan 8.290 nan 0.000 0.572 936 S N -0.781 114.933 115.700 0.023 0.000 2.593 936 S HA 0.452 4.924 4.470 0.003 0.000 0.269 936 S C 1.702 176.326 174.600 0.038 0.000 1.334 936 S CA 0.122 58.328 58.200 0.009 0.000 1.015 936 S CB 1.491 64.700 63.200 0.015 0.000 0.912 936 S HN 1.185 nan 8.310 nan 0.000 0.541 937 L N 0.833 122.057 121.223 0.002 0.000 2.046 937 L HA -0.117 4.225 4.340 0.003 0.000 0.208 937 L C 3.068 180.016 176.870 0.129 0.000 1.077 937 L CA 1.508 56.369 54.840 0.035 0.000 0.747 937 L CB -0.365 41.683 42.059 -0.019 0.000 0.896 937 L HN 0.884 nan 8.230 nan 0.000 0.432 938 R N -0.093 120.462 120.500 0.091 0.000 2.083 938 R HA -0.212 4.130 4.340 0.003 0.000 0.237 938 R C 1.830 178.188 176.300 0.097 0.000 1.137 938 R CA 2.190 58.348 56.100 0.097 0.000 0.951 938 R CB -0.140 30.205 30.300 0.075 0.000 0.851 938 R HN 0.428 nan 8.270 nan 0.000 0.434 939 D N -0.872 119.584 120.400 0.094 0.000 2.144 939 D HA -0.178 4.464 4.640 0.003 0.000 0.200 939 D C 1.564 177.914 176.300 0.084 0.000 0.978 939 D CA 1.008 55.051 54.000 0.071 0.000 0.833 939 D CB -0.368 40.471 40.800 0.065 0.000 0.961 939 D HN 0.288 nan 8.370 nan 0.000 0.470 940 Y N 1.152 121.472 120.300 0.033 0.000 2.133 940 Y HA -0.160 4.391 4.550 0.002 0.000 0.287 940 Y C 2.166 178.141 175.900 0.126 0.000 1.134 940 Y CA 0.996 59.152 58.100 0.093 0.000 1.133 940 Y CB -0.409 38.131 38.460 0.133 0.000 0.987 940 Y HN -0.132 nan 8.280 nan 0.000 0.502 941 L N 0.860 122.204 121.223 0.202 0.000 2.083 941 L HA -0.231 4.111 4.340 0.003 0.000 0.209 941 L C 2.496 179.413 176.870 0.078 0.000 1.083 941 L CA 2.065 57.003 54.840 0.164 0.000 0.752 941 L CB -1.138 41.048 42.059 0.212 0.000 0.899 941 L HN 0.452 nan 8.230 nan 0.000 0.433 942 Q N -0.887 118.939 119.800 0.042 0.000 2.016 942 Q HA -0.251 4.091 4.340 0.003 0.000 0.200 942 Q C 2.296 178.246 176.000 -0.084 0.000 0.978 942 Q CA 1.797 57.602 55.803 0.004 0.000 0.833 942 Q CB -0.009 28.737 28.738 0.013 0.000 0.895 942 Q HN 0.413 nan 8.270 nan 0.000 0.427 943 K N -0.560 119.727 120.400 -0.188 0.000 1.987 943 K HA -0.204 4.118 4.320 0.003 0.000 0.216 943 K C 1.499 177.895 176.600 -0.340 0.000 1.051 943 K CA 2.052 58.134 56.287 -0.342 0.000 0.942 943 K CB -0.159 31.966 32.500 -0.624 0.000 0.722 943 K HN 0.425 nan 8.250 nan 0.000 0.444 944 H N 0.658 119.618 119.070 -0.183 0.000 2.536 944 H HA 0.054 4.612 4.556 0.004 0.000 0.276 944 H C -0.552 174.677 175.328 -0.166 0.000 1.019 944 H CA -0.363 55.565 56.048 -0.201 0.000 1.159 944 H CB -0.082 29.476 29.762 -0.340 0.000 1.373 944 H HN 0.161 nan 8.280 nan 0.000 0.584 945 K N 1.544 121.910 120.400 -0.057 0.000 2.454 945 K HA -0.257 4.065 4.320 0.003 0.000 0.261 945 K C 0.044 176.435 176.600 -0.347 0.000 1.053 945 K CA 0.972 57.186 56.287 -0.122 0.000 1.159 945 K CB 0.245 32.686 32.500 -0.099 0.000 0.786 945 K HN 0.493 nan 8.250 nan 0.000 0.485 946 E N 0.840 120.605 120.200 -0.725 0.000 4.086 946 E HA -0.285 4.067 4.350 0.003 0.000 0.363 946 E C 0.645 177.027 176.600 -0.363 0.000 0.616 946 E CA 1.648 57.497 56.400 -0.919 0.000 1.293 946 E CB -0.551 28.689 29.700 -0.766 0.000 1.747 946 E HN 0.790 nan 8.360 nan 0.000 0.405 947 R N 0.066 120.442 120.500 -0.206 0.000 2.246 947 R HA 0.201 4.543 4.340 0.003 0.000 0.199 947 R C 0.406 176.665 176.300 -0.068 0.000 0.984 947 R CA 0.618 56.649 56.100 -0.114 0.000 1.015 947 R CB 0.221 30.473 30.300 -0.081 0.000 0.930 947 R HN 0.138 nan 8.270 nan 0.000 0.475 948 I N 3.351 123.908 120.570 -0.022 0.000 2.294 948 I HA -0.027 4.145 4.170 0.003 0.000 0.295 948 I C 0.219 176.394 176.117 0.098 0.000 1.098 948 I CA -0.476 60.864 61.300 0.067 0.000 1.277 948 I CB 0.225 38.340 38.000 0.191 0.000 1.434 948 I HN 0.109 nan 8.210 nan 0.000 0.498 949 D N 4.350 124.760 120.400 0.017 0.000 2.398 949 D HA 0.005 4.647 4.640 0.003 0.000 0.247 949 D C 0.849 177.201 176.300 0.085 0.000 1.227 949 D CA -0.160 53.843 54.000 0.006 0.000 0.980 949 D CB 0.454 41.222 40.800 -0.053 0.000 1.106 949 D HN 0.525 nan 8.370 nan 0.000 0.493 950 H N -0.880 118.202 119.070 0.021 0.000 2.456 950 H HA -0.026 4.532 4.556 0.002 0.000 0.296 950 H C 1.980 177.315 175.328 0.012 0.000 1.079 950 H CA 0.367 56.429 56.048 0.023 0.000 1.322 950 H CB 0.079 29.951 29.762 0.183 0.000 1.388 950 H HN 0.291 nan 8.280 nan 0.000 0.538 951 I N 0.915 121.548 120.570 0.104 0.000 2.163 951 I HA -0.288 3.884 4.170 0.003 0.000 0.243 951 I C 2.459 178.539 176.117 -0.062 0.000 1.085 951 I CA 1.215 62.532 61.300 0.028 0.000 1.347 951 I CB -0.138 37.862 38.000 -0.000 0.000 1.044 951 I HN 0.163 nan 8.210 nan 0.000 0.408 952 K N 0.700 121.015 120.400 -0.141 0.000 2.025 952 K HA -0.057 4.265 4.320 0.003 0.000 0.207 952 K C 2.156 178.407 176.600 -0.582 0.000 1.049 952 K CA 1.281 57.334 56.287 -0.390 0.000 0.933 952 K CB -0.492 31.794 32.500 -0.357 0.000 0.714 952 K HN 0.313 nan 8.250 nan 0.000 0.438 953 L N 0.846 121.878 121.223 -0.319 0.000 2.043 953 L HA -0.226 4.116 4.340 0.003 0.000 0.212 953 L C 2.462 179.301 176.870 -0.052 0.000 1.075 953 L CA 1.237 55.940 54.840 -0.229 0.000 0.752 953 L CB -0.513 41.245 42.059 -0.502 0.000 0.891 953 L HN 0.149 nan 8.230 nan 0.000 0.432 954 L N -0.908 120.322 121.223 0.012 0.000 2.156 954 L HA -0.194 4.148 4.340 0.003 0.000 0.208 954 L C 2.673 179.588 176.870 0.075 0.000 1.095 954 L CA 0.881 55.787 54.840 0.110 0.000 0.770 954 L CB -0.366 41.772 42.059 0.132 0.000 0.914 954 L HN 0.380 nan 8.230 nan 0.000 0.439 955 Q N -0.238 119.548 119.800 -0.024 0.000 2.016 955 Q HA -0.216 4.126 4.340 0.003 0.000 0.200 955 Q C 2.268 178.351 176.000 0.137 0.000 0.978 955 Q CA 1.799 57.605 55.803 0.005 0.000 0.833 955 Q CB -0.214 28.469 28.738 -0.091 0.000 0.895 955 Q HN 0.515 nan 8.270 nan 0.000 0.427 956 Y N -0.022 120.317 120.300 0.065 0.000 2.128 956 Y HA -0.261 4.292 4.550 0.005 0.000 0.284 956 Y C 2.687 178.657 175.900 0.116 0.000 1.154 956 Y CA 0.951 59.090 58.100 0.065 0.000 1.149 956 Y CB -0.371 38.118 38.460 0.048 0.000 0.976 956 Y HN 0.222 nan 8.280 nan 0.000 0.505 957 T N -0.571 114.164 114.554 0.303 0.000 2.607 957 T HA -0.298 4.054 4.350 0.003 0.000 0.267 957 T C 2.103 177.007 174.700 0.339 0.000 1.049 957 T CA 1.743 64.042 62.100 0.331 0.000 1.162 957 T CB -0.662 68.388 68.868 0.303 0.000 0.863 957 T HN 0.387 nan 8.240 nan 0.000 0.424 958 S N 0.777 116.620 115.700 0.239 0.000 2.365 958 S HA -0.252 4.220 4.470 0.003 0.000 0.225 958 S C 2.160 176.857 174.600 0.161 0.000 1.039 958 S CA 1.857 60.163 58.200 0.176 0.000 1.033 958 S CB -0.441 62.835 63.200 0.127 0.000 0.887 958 S HN 0.567 nan 8.310 nan 0.000 0.447 959 Q N -0.044 119.861 119.800 0.175 0.000 2.084 959 Q HA -0.039 4.303 4.340 0.003 0.000 0.202 959 Q C 2.258 178.341 176.000 0.139 0.000 0.978 959 Q CA 1.825 57.721 55.803 0.155 0.000 0.844 959 Q CB -0.320 28.514 28.738 0.160 0.000 0.898 959 Q HN 0.637 nan 8.270 nan 0.000 0.426 960 I N 0.014 120.692 120.570 0.180 0.000 2.208 960 I HA -0.356 3.816 4.170 0.003 0.000 0.245 960 I C 2.343 178.499 176.117 0.064 0.000 1.097 960 I CA 0.850 62.252 61.300 0.171 0.000 1.363 960 I CB -0.331 37.860 38.000 0.319 0.000 1.051 960 I HN 0.319 nan 8.210 nan 0.000 0.413 961 C N 0.686 120.025 119.300 0.065 0.000 2.432 961 C HA -0.141 4.321 4.460 0.003 0.000 0.277 961 C C 2.713 177.635 174.990 -0.112 0.000 1.249 961 C CA 0.661 59.617 59.018 -0.104 0.000 1.725 961 C CB -1.032 26.682 27.740 -0.044 0.000 2.028 961 C HN 0.435 nan 8.230 nan 0.000 0.477 962 K N 0.838 121.235 120.400 -0.005 0.000 2.063 962 K HA -0.092 4.230 4.320 0.003 0.000 0.208 962 K C 2.299 178.787 176.600 -0.186 0.000 1.048 962 K CA 1.688 57.986 56.287 0.019 0.000 0.928 962 K CB -0.609 31.991 32.500 0.166 0.000 0.713 962 K HN 0.606 nan 8.250 nan 0.000 0.442 963 G N 1.428 110.111 108.800 -0.194 0.000 2.440 963 G HA2 -0.247 3.715 3.960 0.003 0.000 0.218 963 G HA3 -0.247 3.715 3.960 0.003 0.000 0.218 963 G C 1.468 176.214 174.900 -0.256 0.000 1.154 963 G CA 0.796 45.705 45.100 -0.319 0.000 0.767 963 G HN 0.083 nan 8.290 nan 0.000 0.552 964 M N 0.504 119.885 119.600 -0.365 0.000 2.236 964 M HA 0.079 4.561 4.480 0.003 0.000 0.266 964 M C 2.266 178.297 176.300 -0.447 0.000 1.070 964 M CA 1.330 56.276 55.300 -0.589 0.000 1.137 964 M CB -0.956 30.720 32.600 -1.541 0.000 1.378 964 M HN 0.485 nan 8.290 nan 0.000 0.426 965 E N 0.630 120.650 120.200 -0.300 0.000 2.049 965 E HA -0.281 4.071 4.350 0.003 0.000 0.198 965 E C 2.081 178.664 176.600 -0.029 0.000 1.007 965 E CA 1.959 58.332 56.400 -0.045 0.000 0.809 965 E CB -0.721 29.002 29.700 0.039 0.000 0.749 965 E HN 0.462 nan 8.360 nan 0.000 0.450 966 Y N 0.669 120.856 120.300 -0.188 0.000 2.165 966 Y HA -0.204 4.349 4.550 0.003 0.000 0.286 966 Y C 2.172 177.995 175.900 -0.128 0.000 1.155 966 Y CA 1.883 59.891 58.100 -0.155 0.000 1.164 966 Y CB -0.368 37.921 38.460 -0.284 0.000 0.978 966 Y HN 0.220 nan 8.280 nan 0.000 0.513 967 L N 0.091 121.261 121.223 -0.089 0.000 2.012 967 L HA -0.177 4.165 4.340 0.003 0.000 0.210 967 L C 2.323 179.123 176.870 -0.117 0.000 1.073 967 L CA 2.384 57.188 54.840 -0.060 0.000 0.748 967 L CB -1.640 40.490 42.059 0.120 0.000 0.891 967 L HN 0.514 nan 8.230 nan 0.000 0.431 968 G N -1.697 107.062 108.800 -0.067 0.000 2.422 968 G HA2 -0.227 3.735 3.960 0.003 0.000 0.218 968 G HA3 -0.227 3.735 3.960 0.003 0.000 0.218 968 G C 1.436 176.274 174.900 -0.102 0.000 1.140 968 G CA 0.973 46.066 45.100 -0.013 0.000 0.775 968 G HN 0.400 nan 8.290 nan 0.000 0.545 969 T N 0.728 115.182 114.554 -0.167 0.000 2.849 969 T HA -0.064 4.288 4.350 0.003 0.000 0.270 969 T C 1.790 176.309 174.700 -0.301 0.000 1.066 969 T CA 1.094 63.072 62.100 -0.204 0.000 1.130 969 T CB -0.087 68.645 68.868 -0.226 0.000 0.864 969 T HN 0.335 nan 8.240 nan 0.000 0.481 970 K N 0.515 120.637 120.400 -0.464 0.000 2.440 970 K HA 0.285 4.607 4.320 0.003 0.000 0.206 970 K C 0.063 176.293 176.600 -0.616 0.000 1.025 970 K CA -0.261 55.652 56.287 -0.623 0.000 1.135 970 K CB 0.536 32.458 32.500 -0.965 0.000 0.856 970 K HN 0.195 nan 8.250 nan 0.000 0.502 971 R N 0.274 120.595 120.500 -0.299 0.000 3.525 971 R HA -0.197 4.145 4.340 0.003 0.000 0.276 971 R C -0.861 175.481 176.300 0.070 0.000 1.116 971 R CA 0.792 56.834 56.100 -0.097 0.000 0.745 971 R CB -2.466 27.794 30.300 -0.066 0.000 1.185 971 R HN 0.359 nan 8.270 nan 0.000 0.454 972 Y N 0.250 120.553 120.300 0.005 0.000 2.387 972 Y HA 0.525 5.077 4.550 0.003 0.000 0.330 972 Y C 0.960 176.918 175.900 0.096 0.000 1.133 972 Y CA -1.616 56.506 58.100 0.037 0.000 1.152 972 Y CB 1.378 39.856 38.460 0.029 0.000 1.215 972 Y HN -0.081 nan 8.280 nan 0.000 0.466 973 I N 2.353 123.089 120.570 0.278 0.000 2.439 973 I HA 0.084 4.256 4.170 0.003 0.000 0.283 973 I C 0.542 176.793 176.117 0.224 0.000 1.023 973 I CA -0.741 60.709 61.300 0.251 0.000 1.100 973 I CB 0.845 38.974 38.000 0.216 0.000 1.238 973 I HN 0.859 nan 8.210 nan 0.000 0.445 974 H N 6.919 126.108 119.070 0.198 0.000 2.352 974 H HA -0.050 4.508 4.556 0.004 0.000 0.299 974 H C 0.775 176.162 175.328 0.097 0.000 1.097 974 H CA 2.314 58.450 56.048 0.147 0.000 1.311 974 H CB 0.344 30.176 29.762 0.117 0.000 1.377 974 H HN 0.550 nan 8.280 nan 0.000 0.504 975 R N -1.026 119.655 120.500 0.302 0.000 4.016 975 R HA -0.205 4.137 4.340 0.003 0.000 0.385 975 R C -0.587 175.906 176.300 0.322 0.000 1.158 975 R CA 1.041 57.268 56.100 0.212 0.000 1.117 975 R CB -1.551 28.687 30.300 -0.103 0.000 1.635 975 R HN 0.462 nan 8.270 nan 0.000 0.560 976 D N -0.104 120.561 120.400 0.441 0.000 3.629 976 D HA 0.125 4.767 4.640 0.003 0.000 0.306 976 D C -0.778 175.612 176.300 0.150 0.000 1.431 976 D CA -0.219 53.963 54.000 0.303 0.000 0.748 976 D CB 0.263 41.165 40.800 0.169 0.000 1.315 976 D HN 0.093 nan 8.370 nan 0.000 0.667 977 L N 1.570 122.837 121.223 0.072 0.000 2.361 977 L HA 0.626 4.968 4.340 0.003 0.000 0.278 977 L C -0.269 176.583 176.870 -0.031 0.000 1.113 977 L CA 0.273 55.045 54.840 -0.113 0.000 0.849 977 L CB 0.487 42.578 42.059 0.054 0.000 1.155 977 L HN 0.327 nan 8.230 nan 0.000 0.452 978 A N 2.178 124.918 122.820 -0.133 0.000 2.597 978 A HA 0.381 4.703 4.320 0.003 0.000 0.292 978 A C 0.506 178.054 177.584 -0.060 0.000 1.057 978 A CA 0.079 52.010 52.037 -0.177 0.000 0.674 978 A CB 1.060 19.596 19.000 -0.773 0.000 1.278 978 A HN 0.744 nan 8.150 nan 0.000 0.416 979 T N -1.062 113.525 114.554 0.055 0.000 2.962 979 T HA -0.159 4.193 4.350 0.003 0.000 0.270 979 T C 1.527 176.229 174.700 0.003 0.000 1.088 979 T CA 1.563 63.695 62.100 0.053 0.000 1.127 979 T CB -0.483 68.453 68.868 0.113 0.000 0.883 979 T HN 0.870 nan 8.240 nan 0.000 0.493 980 R N 1.293 121.771 120.500 -0.038 0.000 2.189 980 R HA 0.048 4.390 4.340 0.003 0.000 0.223 980 R C 1.114 177.379 176.300 -0.057 0.000 1.092 980 R CA 1.320 57.392 56.100 -0.047 0.000 0.989 980 R CB -0.525 29.730 30.300 -0.075 0.000 0.876 980 R HN 0.313 nan 8.270 nan 0.000 0.457 981 N N 0.345 118.997 118.700 -0.081 0.000 2.236 981 N HA 0.195 4.937 4.740 0.003 0.000 0.196 981 N C -0.426 175.040 175.510 -0.073 0.000 1.114 981 N CA 0.159 53.164 53.050 -0.075 0.000 0.859 981 N CB 0.730 39.167 38.487 -0.083 0.000 0.982 981 N HN 0.155 nan 8.380 nan 0.000 0.493 982 I N 1.799 122.332 120.570 -0.061 0.000 2.354 982 I HA 0.310 4.482 4.170 0.003 0.000 0.292 982 I C 0.000 176.077 176.117 -0.067 0.000 0.989 982 I CA -0.475 60.790 61.300 -0.059 0.000 1.188 982 I CB 1.378 39.351 38.000 -0.045 0.000 1.342 982 I HN -0.235 nan 8.210 nan 0.000 0.457 983 L N 6.190 127.369 121.223 -0.073 0.000 2.334 983 L HA 0.592 4.934 4.340 0.003 0.000 0.272 983 L C -0.392 176.376 176.870 -0.169 0.000 1.020 983 L CA -0.993 53.791 54.840 -0.093 0.000 0.812 983 L CB 2.115 44.139 42.059 -0.059 0.000 1.264 983 L HN 0.213 nan 8.230 nan 0.000 0.439 984 V N 1.103 120.887 119.914 -0.217 0.000 2.384 984 V HA 0.185 4.307 4.120 0.003 0.000 0.287 984 V C 0.643 176.574 176.094 -0.272 0.000 1.020 984 V CA -0.373 61.708 62.300 -0.364 0.000 0.850 984 V CB 1.360 32.817 31.823 -0.610 0.000 0.987 984 V HN 0.884 nan 8.190 nan 0.000 0.436 985 E N 4.140 124.175 120.200 -0.274 0.000 2.042 985 E HA -0.016 4.336 4.350 0.003 0.000 0.189 985 E C 0.464 176.894 176.600 -0.283 0.000 0.974 985 E CA 1.168 57.457 56.400 -0.185 0.000 0.806 985 E CB 0.423 30.046 29.700 -0.129 0.000 0.769 985 E HN 0.969 nan 8.360 nan 0.000 0.451 986 N N -2.184 116.240 118.700 -0.461 0.000 3.039 986 N HA 0.055 4.797 4.740 0.003 0.000 0.257 986 N C -0.182 174.982 175.510 -0.577 0.000 1.497 986 N CA -0.498 52.145 53.050 -0.679 0.000 0.861 986 N CB 0.428 38.745 38.487 -0.284 0.000 1.479 986 N HN -0.179 nan 8.380 nan 0.000 0.547 987 E N -0.569 119.370 120.200 -0.434 0.000 2.208 987 E HA -0.228 4.124 4.350 0.003 0.000 0.202 987 E C 0.210 176.854 176.600 0.074 0.000 1.014 987 E CA 1.463 57.805 56.400 -0.096 0.000 0.819 987 E CB -0.359 29.338 29.700 -0.004 0.000 0.735 987 E HN 0.458 nan 8.360 nan 0.000 0.469 988 N N 0.170 118.872 118.700 0.003 0.000 2.280 988 N HA 0.032 4.774 4.740 0.003 0.000 0.192 988 N C 0.051 175.615 175.510 0.091 0.000 1.109 988 N CA 0.154 53.243 53.050 0.065 0.000 0.855 988 N CB 0.673 39.166 38.487 0.009 0.000 0.974 988 N HN 0.037 nan 8.380 nan 0.000 0.482 989 R N 1.037 121.544 120.500 0.011 0.000 2.515 989 R HA 0.275 4.617 4.340 0.003 0.000 0.278 989 R C -1.321 174.877 176.300 -0.169 0.000 1.107 989 R CA -0.505 55.577 56.100 -0.030 0.000 0.945 989 R CB 1.326 31.599 30.300 -0.045 0.000 1.219 989 R HN -0.128 nan 8.270 nan 0.000 0.434 990 V N 0.132 119.954 119.914 -0.152 0.000 2.994 990 V HA 0.730 4.852 4.120 0.003 0.000 0.318 990 V C -0.812 175.241 176.094 -0.069 0.000 1.085 990 V CA -0.813 61.363 62.300 -0.205 0.000 0.998 990 V CB 1.982 33.627 31.823 -0.296 0.000 1.063 990 V HN 0.779 nan 8.190 nan 0.000 0.447 991 K N 2.202 122.569 120.400 -0.054 0.000 2.426 991 K HA 0.623 4.945 4.320 0.003 0.000 0.251 991 K C -1.348 175.271 176.600 0.030 0.000 0.941 991 K CA -0.776 55.524 56.287 0.021 0.000 0.808 991 K CB 2.853 35.376 32.500 0.038 0.000 1.265 991 K HN 0.652 nan 8.250 nan 0.000 0.432 992 I N 1.699 122.318 120.570 0.082 0.000 2.441 992 I HA 0.212 4.384 4.170 0.003 0.000 0.287 992 I C 0.775 176.957 176.117 0.108 0.000 1.049 992 I CA 0.220 61.551 61.300 0.052 0.000 1.381 992 I CB 1.045 39.084 38.000 0.065 0.000 1.409 992 I HN 0.746 nan 8.210 nan 0.000 0.523 993 G N 2.983 111.766 108.800 -0.029 0.000 3.211 993 G HA2 0.299 4.261 3.960 0.003 0.000 0.262 993 G HA3 0.299 4.261 3.960 0.003 0.000 0.262 993 G C -0.830 173.910 174.900 -0.267 0.000 1.352 993 G CA -0.411 44.670 45.100 -0.032 0.000 1.004 993 G HN 0.605 nan 8.290 nan 0.000 0.559 994 D N -0.926 119.399 120.400 -0.124 0.000 3.278 994 D HA -0.144 4.498 4.640 0.003 0.000 0.233 994 D C -0.150 175.910 176.300 -0.401 0.000 1.149 994 D CA 0.505 54.432 54.000 -0.121 0.000 0.957 994 D CB -0.561 40.210 40.800 -0.049 0.000 0.913 994 D HN 0.256 nan 8.370 nan 0.000 0.409 995 F N -0.234 119.686 119.950 -0.051 0.000 2.663 995 F HA 0.229 4.757 4.527 0.003 0.000 0.299 995 F C 2.275 178.008 175.800 -0.112 0.000 1.143 995 F CA 0.199 58.077 58.000 -0.204 0.000 1.387 995 F CB 0.423 39.337 39.000 -0.143 0.000 1.019 995 F HN 0.307 nan 8.300 nan 0.000 0.523 996 G N 0.176 109.019 108.800 0.072 0.000 2.443 996 G HA2 -0.150 3.812 3.960 0.003 0.000 0.219 996 G HA3 -0.150 3.812 3.960 0.003 0.000 0.219 996 G C 1.415 176.419 174.900 0.174 0.000 1.131 996 G CA 0.546 45.756 45.100 0.182 0.000 0.775 996 G HN 0.420 nan 8.290 nan 0.000 0.547 997 L N 1.070 122.329 121.223 0.061 0.000 2.640 997 L HA 0.175 4.517 4.340 0.003 0.000 0.230 997 L C 0.565 177.399 176.870 -0.059 0.000 1.123 997 L CA -0.285 54.577 54.840 0.037 0.000 0.900 997 L CB 0.030 42.109 42.059 0.032 0.000 1.146 997 L HN -0.052 nan 8.230 nan 0.000 0.484 998 T N 1.776 116.278 114.554 -0.087 0.000 2.928 998 T HA 0.148 4.500 4.350 0.003 0.000 0.305 998 T C 0.264 174.916 174.700 -0.079 0.000 1.035 998 T CA 0.082 62.133 62.100 -0.082 0.000 1.145 998 T CB 0.765 69.600 68.868 -0.055 0.000 0.963 998 T HN -0.009 nan 8.240 nan 0.000 0.545 999 K N 1.975 122.351 120.400 -0.041 0.000 2.318 999 K HA 0.516 4.838 4.320 0.003 0.000 0.249 999 K C -0.802 175.826 176.600 0.046 0.000 0.942 999 K CA -0.832 55.440 56.287 -0.024 0.000 0.808 999 K CB 2.296 34.787 32.500 -0.015 0.000 1.189 999 K HN 0.325 nan 8.250 nan 0.000 0.428 1000 V N 3.299 123.246 119.914 0.055 0.000 2.498 1000 V HA 0.224 4.346 4.120 0.003 0.000 0.279 1000 V C 0.783 176.946 176.094 0.114 0.000 1.048 1000 V CA -0.852 61.549 62.300 0.168 0.000 0.967 1000 V CB 0.522 32.441 31.823 0.159 0.000 0.988 1000 V HN 0.527 nan 8.190 nan 0.000 0.473 1001 L N 7.566 128.861 121.223 0.121 0.000 2.490 1001 L HA 0.207 4.549 4.340 0.003 0.000 0.274 1001 L C -1.526 175.378 176.870 0.056 0.000 1.201 1001 L CA -1.158 53.730 54.840 0.080 0.000 0.869 1001 L CB 0.281 42.381 42.059 0.068 0.000 1.123 1001 L HN 0.492 nan 8.230 nan 0.000 0.484 1002 P HA 0.044 nan 4.420 nan 0.000 0.273 1002 P C -0.036 177.277 177.300 0.021 0.000 1.250 1002 P CA -0.395 62.723 63.100 0.029 0.000 0.793 1002 P CB 0.787 32.502 31.700 0.025 0.000 1.011 1003 Q N 0.269 120.077 119.800 0.013 0.000 2.030 1003 Q HA -0.189 4.153 4.340 0.003 0.000 0.204 1003 Q C 1.075 177.079 176.000 0.006 0.000 0.986 1003 Q CA 2.099 57.906 55.803 0.006 0.000 0.843 1003 Q CB -0.251 28.489 28.738 0.003 0.000 0.904 1003 Q HN 0.612 nan 8.270 nan 0.000 0.420 1004 D N -0.866 119.539 120.400 0.008 0.000 2.325 1004 D HA 0.080 4.722 4.640 0.003 0.000 0.225 1004 D C 0.094 176.400 176.300 0.009 0.000 1.096 1004 D CA 0.246 54.250 54.000 0.007 0.000 0.844 1004 D CB 0.329 41.132 40.800 0.005 0.000 0.925 1004 D HN -0.144 nan 8.370 nan 0.000 0.513 1005 K N 0.170 120.579 120.400 0.014 0.000 2.512 1005 K HA 0.371 4.693 4.320 0.003 0.000 0.263 1005 K C -0.233 176.381 176.600 0.024 0.000 0.966 1005 K CA -0.501 55.796 56.287 0.017 0.000 0.851 1005 K CB 2.749 35.261 32.500 0.020 0.000 1.395 1005 K HN -0.093 nan 8.250 nan 0.000 0.440 1010 V N -0.011 120.025 119.914 0.203 0.000 2.732 1010 V HA 0.319 4.441 4.120 0.003 0.000 0.297 1010 V C 1.087 177.245 176.094 0.106 0.000 1.060 1010 V CA -0.277 62.093 62.300 0.117 0.000 1.038 1010 V CB 1.582 33.451 31.823 0.076 0.000 1.003 1010 V HN 0.776 nan 8.190 nan 0.000 0.481 1011 K N 0.595 121.035 120.400 0.067 0.000 2.044 1011 K HA 0.112 4.434 4.320 0.003 0.000 0.204 1011 K C 0.299 176.930 176.600 0.052 0.000 1.045 1011 K CA 1.190 57.508 56.287 0.052 0.000 0.951 1011 K CB 0.057 32.577 32.500 0.032 0.000 0.738 1011 K HN 0.905 nan 8.250 nan 0.000 0.443 1012 E N -0.773 119.459 120.200 0.054 0.000 4.307 1012 E HA -0.079 4.273 4.350 0.003 0.000 0.363 1012 E C -2.478 174.163 176.600 0.069 0.000 0.671 1012 E CA 0.084 56.514 56.400 0.050 0.000 1.488 1012 E CB -1.837 27.883 29.700 0.034 0.000 1.792 1012 E HN 0.375 nan 8.360 nan 0.000 0.355 1013 P HA 0.401 nan 4.420 nan 0.000 0.272 1013 P C 0.689 178.050 177.300 0.103 0.000 1.223 1013 P CA 0.209 63.376 63.100 0.112 0.000 0.784 1013 P CB 0.797 32.591 31.700 0.157 0.000 0.923 1014 G N 0.052 108.925 108.800 0.122 0.000 2.606 1014 G HA2 0.240 4.202 3.960 0.003 0.000 0.262 1014 G HA3 0.240 4.202 3.960 0.003 0.000 0.262 1014 G C -0.636 174.294 174.900 0.051 0.000 1.394 1014 G CA -0.599 44.571 45.100 0.116 0.000 1.044 1014 G HN 0.676 nan 8.290 nan 0.000 0.553 1015 E N -0.629 119.565 120.200 -0.011 0.000 2.502 1015 E HA 0.252 4.604 4.350 0.003 0.000 0.261 1015 E C -0.755 175.799 176.600 -0.076 0.000 0.974 1015 E CA 0.353 56.712 56.400 -0.069 0.000 0.936 1015 E CB 0.183 29.805 29.700 -0.130 0.000 0.926 1015 E HN 0.161 nan 8.360 nan 0.000 0.459 1016 S N 5.087 120.723 115.700 -0.107 0.000 2.575 1016 S HA 0.299 4.771 4.470 0.003 0.000 0.278 1016 S C -2.505 171.878 174.600 -0.361 0.000 1.139 1016 S CA -1.122 56.971 58.200 -0.177 0.000 0.954 1016 S CB 1.935 65.077 63.200 -0.096 0.000 1.054 1016 S HN 0.515 nan 8.310 nan 0.000 0.483 1017 P HA 0.175 nan 4.420 nan 0.000 0.235 1017 P C 0.967 178.016 177.300 -0.419 0.000 1.765 1017 P CA -0.280 62.671 63.100 -0.248 0.000 1.034 1017 P CB -0.811 30.831 31.700 -0.097 0.000 1.984 1018 I N -3.098 117.126 120.570 -0.576 0.000 2.335 1018 I HA -0.219 3.953 4.170 0.003 0.000 0.251 1018 I C 1.504 177.423 176.117 -0.330 0.000 1.129 1018 I CA 1.389 62.313 61.300 -0.627 0.000 1.402 1018 I CB -1.121 36.518 38.000 -0.602 0.000 1.069 1018 I HN -0.115 nan 8.210 nan 0.000 0.424 1019 F N -0.327 119.668 119.950 0.075 0.000 2.699 1019 F HA -0.001 4.527 4.527 0.003 0.000 0.298 1019 F C 1.907 177.762 175.800 0.092 0.000 1.154 1019 F CA 0.336 58.364 58.000 0.047 0.000 1.457 1019 F CB -0.238 38.833 39.000 0.117 0.000 1.106 1019 F HN 0.205 nan 8.300 nan 0.000 0.585 1020 W N -1.766 119.714 121.300 0.301 0.000 3.177 1020 W HA 0.095 4.756 4.660 0.002 0.000 0.309 1020 W C 0.026 176.894 176.519 0.582 0.000 1.224 1020 W CA -0.223 57.389 57.345 0.445 0.000 1.718 1020 W CB 0.058 29.747 29.460 0.381 0.000 1.078 1020 W HN -0.185 nan 8.180 nan 0.000 0.618 1021 Y N 1.341 121.816 120.300 0.293 0.000 2.346 1021 Y HA 0.343 4.894 4.550 0.003 0.000 0.330 1021 Y C 0.852 176.458 175.900 -0.490 0.000 1.178 1021 Y CA -1.330 56.779 58.100 0.016 0.000 1.331 1021 Y CB 0.166 38.602 38.460 -0.041 0.000 1.253 1021 Y HN -0.242 nan 8.280 nan 0.000 0.529 1022 A N 5.986 128.381 122.820 -0.707 0.000 2.351 1022 A HA 0.338 4.660 4.320 0.003 0.000 0.257 1022 A C -1.536 175.494 177.584 -0.924 0.000 1.087 1022 A CA -1.321 49.816 52.037 -1.500 0.000 0.798 1022 A CB -0.009 18.472 19.000 -0.865 0.000 1.033 1022 A HN 0.573 nan 8.150 nan 0.000 0.488 1023 P HA -0.239 nan 4.420 nan 0.000 0.216 1023 P C 1.272 178.348 177.300 -0.374 0.000 1.154 1023 P CA 1.863 64.663 63.100 -0.500 0.000 0.865 1023 P CB 0.097 31.571 31.700 -0.376 0.000 0.789 1024 E N -0.713 119.256 120.200 -0.384 0.000 2.274 1024 E HA -0.063 4.289 4.350 0.003 0.000 0.194 1024 E C 1.613 177.967 176.600 -0.409 0.000 0.996 1024 E CA 1.151 57.360 56.400 -0.317 0.000 0.840 1024 E CB -1.052 28.492 29.700 -0.261 0.000 0.772 1024 E HN 0.157 nan 8.360 nan 0.000 0.491 1025 S N 1.002 116.353 115.700 -0.582 0.000 2.387 1025 S HA 0.070 4.542 4.470 0.003 0.000 0.226 1025 S C 2.087 176.440 174.600 -0.411 0.000 1.026 1025 S CA 0.597 58.279 58.200 -0.863 0.000 0.972 1025 S CB -0.134 62.234 63.200 -1.387 0.000 0.814 1025 S HN 0.201 nan 8.310 nan 0.000 0.477 1026 L N 1.288 122.369 121.223 -0.237 0.000 2.023 1026 L HA -0.091 4.251 4.340 0.003 0.000 0.205 1026 L C 2.996 179.811 176.870 -0.092 0.000 1.073 1026 L CA 1.631 56.423 54.840 -0.080 0.000 0.745 1026 L CB -1.414 40.580 42.059 -0.109 0.000 0.900 1026 L HN 0.435 nan 8.230 nan 0.000 0.435 1027 T N -2.493 111.979 114.554 -0.137 0.000 2.737 1027 T HA -0.169 4.183 4.350 0.003 0.000 0.265 1027 T C 1.358 176.007 174.700 -0.084 0.000 1.038 1027 T CA 1.353 63.393 62.100 -0.100 0.000 1.144 1027 T CB -0.178 68.623 68.868 -0.113 0.000 0.866 1027 T HN 0.401 nan 8.240 nan 0.000 0.434 1028 E N 0.146 120.272 120.200 -0.124 0.000 2.641 1028 E HA 0.351 4.703 4.350 0.003 0.000 0.224 1028 E C 0.213 176.754 176.600 -0.098 0.000 0.951 1028 E CA -0.112 56.231 56.400 -0.096 0.000 1.102 1028 E CB 0.707 30.346 29.700 -0.101 0.000 1.091 1028 E HN 0.254 nan 8.360 nan 0.000 0.507 1029 S N 1.161 116.771 115.700 -0.150 0.000 3.521 1029 S HA -0.174 4.298 4.470 0.003 0.000 0.328 1029 S C 0.018 174.499 174.600 -0.198 0.000 1.165 1029 S CA 0.853 58.989 58.200 -0.106 0.000 0.941 1029 S CB -0.995 62.293 63.200 0.146 0.000 0.951 1029 S HN 0.263 nan 8.310 nan 0.000 0.539 1030 K N 0.700 120.871 120.400 -0.383 0.000 2.316 1030 K HA 0.371 4.693 4.320 0.003 0.000 0.289 1030 K C -0.415 175.824 176.600 -0.602 0.000 1.070 1030 K CA 0.309 56.418 56.287 -0.296 0.000 0.928 1030 K CB 0.278 32.651 32.500 -0.213 0.000 1.039 1030 K HN 0.150 nan 8.250 nan 0.000 0.480 1031 F N 0.859 120.760 119.950 -0.083 0.000 2.480 1031 F HA 0.319 4.848 4.527 0.003 0.000 0.329 1031 F C 0.762 176.557 175.800 -0.008 0.000 1.091 1031 F CA -0.413 57.544 58.000 -0.071 0.000 0.972 1031 F CB 1.885 40.845 39.000 -0.068 0.000 1.150 1031 F HN 0.497 nan 8.300 nan 0.000 0.467 1032 S N -0.021 115.779 115.700 0.167 0.000 2.672 1032 S HA 0.412 4.884 4.470 0.003 0.000 0.271 1032 S C 0.003 174.713 174.600 0.183 0.000 1.171 1032 S CA -0.786 57.499 58.200 0.142 0.000 0.817 1032 S CB 1.093 64.335 63.200 0.070 0.000 1.150 1032 S HN 0.239 nan 8.310 nan 0.000 0.478 1033 V N 1.264 121.280 119.914 0.170 0.000 2.392 1033 V HA -0.147 3.975 4.120 0.003 0.000 0.249 1033 V C 2.938 179.137 176.094 0.175 0.000 1.059 1033 V CA 2.689 65.121 62.300 0.220 0.000 1.051 1033 V CB -1.552 30.382 31.823 0.184 0.000 0.658 1033 V HN 0.975 nan 8.190 nan 0.000 0.455 1034 A N 0.418 123.299 122.820 0.101 0.000 1.930 1034 A HA -0.165 4.157 4.320 0.003 0.000 0.217 1034 A C 2.509 180.177 177.584 0.141 0.000 1.175 1034 A CA 1.943 54.021 52.037 0.070 0.000 0.627 1034 A CB -0.630 18.395 19.000 0.042 0.000 0.815 1034 A HN 0.686 nan 8.150 nan 0.000 0.443 1035 S N -0.151 115.629 115.700 0.134 0.000 2.453 1035 S HA -0.129 4.343 4.470 0.003 0.000 0.231 1035 S C 1.248 176.045 174.600 0.329 0.000 1.005 1035 S CA 1.293 59.588 58.200 0.157 0.000 0.949 1035 S CB -0.366 62.815 63.200 -0.032 0.000 0.774 1035 S HN 0.453 nan 8.310 nan 0.000 0.510 1036 D N 1.610 122.226 120.400 0.360 0.000 2.149 1036 D HA 0.022 4.664 4.640 0.003 0.000 0.201 1036 D C 2.001 178.636 176.300 0.559 0.000 0.972 1036 D CA 0.690 54.982 54.000 0.487 0.000 0.835 1036 D CB -0.414 40.702 40.800 0.527 0.000 0.966 1036 D HN 0.314 nan 8.370 nan 0.000 0.476 1037 V N 0.845 120.945 119.914 0.310 0.000 2.490 1037 V HA -0.189 3.933 4.120 0.003 0.000 0.250 1037 V C 2.097 178.402 176.094 0.351 0.000 1.061 1037 V CA 1.108 63.453 62.300 0.075 0.000 1.064 1037 V CB -0.391 31.239 31.823 -0.322 0.000 0.670 1037 V HN 0.410 nan 8.190 nan 0.000 0.461 1038 W N 1.245 122.690 121.300 0.243 0.000 2.354 1038 W HA -0.190 4.472 4.660 0.004 0.000 0.315 1038 W C 2.512 179.318 176.519 0.479 0.000 1.206 1038 W CA 2.028 59.584 57.345 0.352 0.000 1.290 1038 W CB -0.623 29.007 29.460 0.283 0.000 1.152 1038 W HN 0.348 nan 8.180 nan 0.000 0.489 1039 S N 0.946 117.141 115.700 0.824 0.000 2.374 1039 S HA -0.275 4.197 4.470 0.003 0.000 0.227 1039 S C 1.597 176.581 174.600 0.640 0.000 1.037 1039 S CA 1.825 60.492 58.200 0.779 0.000 1.024 1039 S CB -1.220 62.405 63.200 0.709 0.000 0.861 1039 S HN 0.382 nan 8.310 nan 0.000 0.456 1040 F N 2.694 122.907 119.950 0.438 0.000 2.171 1040 F HA -0.013 4.516 4.527 0.002 0.000 0.300 1040 F C 2.264 178.211 175.800 0.244 0.000 1.090 1040 F CA 1.213 59.424 58.000 0.352 0.000 1.293 1040 F CB -0.939 38.309 39.000 0.414 0.000 1.013 1040 F HN 0.206 nan 8.300 nan 0.000 0.486 1041 G N 0.293 109.194 108.800 0.168 0.000 2.476 1041 G HA2 -0.261 3.701 3.960 0.003 0.000 0.218 1041 G HA3 -0.261 3.701 3.960 0.003 0.000 0.218 1041 G C 1.648 176.614 174.900 0.110 0.000 1.164 1041 G CA 1.449 46.434 45.100 -0.191 0.000 0.768 1041 G HN 0.357 nan 8.290 nan 0.000 0.560 1042 V N 0.505 120.699 119.914 0.467 0.000 2.515 1042 V HA -0.130 3.992 4.120 0.003 0.000 0.250 1042 V C 2.973 179.269 176.094 0.337 0.000 1.058 1042 V CA 1.208 63.735 62.300 0.378 0.000 1.064 1042 V CB -0.269 31.538 31.823 -0.027 0.000 0.675 1042 V HN 0.242 nan 8.190 nan 0.000 0.461 1043 V N -0.239 119.855 119.914 0.300 0.000 2.407 1043 V HA -0.228 3.894 4.120 0.003 0.000 0.248 1043 V C 2.375 178.491 176.094 0.037 0.000 1.055 1043 V CA 1.841 64.270 62.300 0.215 0.000 1.049 1043 V CB -0.530 31.370 31.823 0.128 0.000 0.662 1043 V HN 0.470 nan 8.190 nan 0.000 0.455 1044 L N -0.767 120.353 121.223 -0.170 0.000 2.093 1044 L HA -0.144 4.198 4.340 0.003 0.000 0.208 1044 L C 2.237 179.168 176.870 0.101 0.000 1.085 1044 L CA 1.920 56.685 54.840 -0.125 0.000 0.755 1044 L CB -0.972 40.883 42.059 -0.340 0.000 0.904 1044 L HN 0.495 nan 8.230 nan 0.000 0.435 1045 Y N 0.639 120.967 120.300 0.046 0.000 2.097 1045 Y HA -0.273 4.279 4.550 0.003 0.000 0.282 1045 Y C 2.372 178.330 175.900 0.096 0.000 1.152 1045 Y CA 2.206 60.379 58.100 0.122 0.000 1.136 1045 Y CB -0.273 38.321 38.460 0.223 0.000 0.975 1045 Y HN 0.338 nan 8.280 nan 0.000 0.498 1046 E N 0.409 120.703 120.200 0.157 0.000 2.035 1046 E HA -0.300 4.052 4.350 0.003 0.000 0.204 1046 E C 2.276 178.831 176.600 -0.075 0.000 1.025 1046 E CA 2.041 58.476 56.400 0.059 0.000 0.835 1046 E CB -0.616 29.232 29.700 0.248 0.000 0.764 1046 E HN 0.509 nan 8.360 nan 0.000 0.457 1047 L N -0.276 120.931 121.223 -0.028 0.000 2.021 1047 L HA -0.232 4.110 4.340 0.003 0.000 0.215 1047 L C 2.435 179.024 176.870 -0.468 0.000 1.074 1047 L CA 1.383 56.128 54.840 -0.157 0.000 0.760 1047 L CB -0.401 41.605 42.059 -0.088 0.000 0.889 1047 L HN 0.114 nan 8.230 nan 0.000 0.433 1048 F N -0.371 119.332 119.950 -0.413 0.000 2.710 1048 F HA -0.087 4.441 4.527 0.001 0.000 0.298 1048 F C 2.570 178.065 175.800 -0.508 0.000 1.137 1048 F CA 1.161 58.837 58.000 -0.540 0.000 1.444 1048 F CB -0.445 38.334 39.000 -0.369 0.000 1.111 1048 F HN 0.158 nan 8.300 nan 0.000 0.580 1049 T N -4.153 110.190 114.554 -0.353 0.000 3.085 1049 T HA -0.150 4.202 4.350 0.003 0.000 0.263 1049 T C 0.552 175.223 174.700 -0.049 0.000 1.127 1049 T CA 0.270 62.214 62.100 -0.261 0.000 1.103 1049 T CB -0.989 67.630 68.868 -0.416 0.000 0.921 1049 T HN 0.388 nan 8.240 nan 0.000 0.510 1050 Y N 1.737 121.988 120.300 -0.082 0.000 3.589 1050 Y HA -0.186 4.366 4.550 0.002 0.000 0.218 1050 Y C 0.416 176.298 175.900 -0.031 0.000 1.234 1050 Y CA -0.009 58.061 58.100 -0.050 0.000 1.576 1050 Y CB -2.339 36.095 38.460 -0.043 0.000 1.487 1050 Y HN 0.214 nan 8.280 nan 0.000 0.616 1051 I N -0.931 119.675 120.570 0.061 0.000 5.239 1051 I HA -0.330 3.842 4.170 0.003 0.000 0.126 1051 I C 1.033 177.183 176.117 0.055 0.000 1.406 1051 I CA 1.481 62.818 61.300 0.060 0.000 2.630 1051 I CB -1.778 36.271 38.000 0.080 0.000 2.481 1051 I HN 0.638 nan 8.210 nan 0.000 0.319 1052 E N 1.476 121.703 120.200 0.045 0.000 2.493 1052 E HA -0.062 4.290 4.350 0.003 0.000 0.255 1052 E C 1.235 177.849 176.600 0.024 0.000 0.999 1052 E CA 0.101 56.520 56.400 0.032 0.000 0.934 1052 E CB 0.662 30.376 29.700 0.025 0.000 0.940 1052 E HN 0.300 nan 8.360 nan 0.000 0.473 1053 K N 1.860 122.273 120.400 0.022 0.000 2.148 1053 K HA -0.117 4.205 4.320 0.003 0.000 0.204 1053 K C 1.763 178.373 176.600 0.017 0.000 1.050 1053 K CA 1.513 57.815 56.287 0.025 0.000 0.942 1053 K CB 0.143 32.655 32.500 0.020 0.000 0.724 1053 K HN 0.557 nan 8.250 nan 0.000 0.446 1054 S N -0.095 115.609 115.700 0.007 0.000 2.561 1054 S HA 0.043 4.515 4.470 0.003 0.000 0.225 1054 S C 1.120 175.715 174.600 -0.008 0.000 0.977 1054 S CA 0.429 58.627 58.200 -0.005 0.000 0.926 1054 S CB 0.125 63.321 63.200 -0.007 0.000 0.769 1054 S HN 0.097 nan 8.310 nan 0.000 0.533 1055 K N 2.349 122.755 120.400 0.009 0.000 2.358 1055 K HA 0.227 4.549 4.320 0.003 0.000 0.197 1055 K C 0.683 177.344 176.600 0.100 0.000 1.025 1055 K CA 0.213 56.522 56.287 0.036 0.000 1.104 1055 K CB 0.254 32.759 32.500 0.009 0.000 0.855 1055 K HN 0.596 nan 8.250 nan 0.000 0.531 1056 S N 1.717 117.454 115.700 0.062 0.000 2.550 1056 S HA 0.003 4.475 4.470 0.003 0.000 0.285 1056 S C -1.782 172.787 174.600 -0.051 0.000 1.326 1056 S CA -0.653 57.596 58.200 0.081 0.000 1.037 1056 S CB 0.538 63.778 63.200 0.067 0.000 0.838 1056 S HN -0.118 nan 8.310 nan 0.000 0.519 1057 P HA -0.016 nan 4.420 nan 0.000 0.215 1057 P C -1.475 175.516 177.300 -0.515 0.000 1.157 1057 P CA 1.239 64.052 63.100 -0.478 0.000 0.868 1057 P CB -1.237 30.056 31.700 -0.679 0.000 0.788 1058 P HA -0.209 nan 4.420 nan 0.000 0.214 1058 P C 1.562 178.513 177.300 -0.581 0.000 1.163 1058 P CA 2.235 64.763 63.100 -0.954 0.000 0.889 1058 P CB -0.721 30.801 31.700 -0.296 0.000 0.790 1059 A N 0.022 122.673 122.820 -0.282 0.000 1.865 1059 A HA -0.249 4.073 4.320 0.003 0.000 0.217 1059 A C 2.254 179.712 177.584 -0.208 0.000 1.191 1059 A CA 1.799 53.728 52.037 -0.180 0.000 0.623 1059 A CB -1.273 17.671 19.000 -0.094 0.000 0.826 1059 A HN 0.108 nan 8.150 nan 0.000 0.444 1060 E N -0.972 119.063 120.200 -0.276 0.000 2.106 1060 E HA -0.102 4.250 4.350 0.003 0.000 0.192 1060 E C 1.815 178.217 176.600 -0.329 0.000 0.984 1060 E CA 0.844 57.057 56.400 -0.312 0.000 0.806 1060 E CB -0.351 29.093 29.700 -0.425 0.000 0.750 1060 E HN 0.772 nan 8.360 nan 0.000 0.458 1061 F N 0.219 119.977 119.950 -0.320 0.000 2.206 1061 F HA -0.142 4.387 4.527 0.003 0.000 0.298 1061 F C 2.457 178.183 175.800 -0.124 0.000 1.090 1061 F CA 0.446 58.318 58.000 -0.213 0.000 1.323 1061 F CB -0.056 38.848 39.000 -0.160 0.000 1.028 1061 F HN -0.007 nan 8.300 nan 0.000 0.492 1062 M N -0.188 119.400 119.600 -0.019 0.000 2.213 1062 M HA -0.175 4.307 4.480 0.003 0.000 0.263 1062 M C 2.139 178.443 176.300 0.005 0.000 1.062 1062 M CA 1.366 56.679 55.300 0.022 0.000 1.105 1062 M CB -1.187 31.398 32.600 -0.024 0.000 1.385 1062 M HN 0.113 nan 8.290 nan 0.000 0.417 1063 R N -0.262 120.217 120.500 -0.034 0.000 2.075 1063 R HA -0.071 4.271 4.340 0.003 0.000 0.232 1063 R C 2.131 178.424 176.300 -0.012 0.000 1.126 1063 R CA 1.238 57.319 56.100 -0.032 0.000 0.963 1063 R CB -0.017 30.248 30.300 -0.058 0.000 0.858 1063 R HN 0.293 nan 8.270 nan 0.000 0.435 1064 M N 0.074 119.676 119.600 0.003 0.000 2.077 1064 M HA -0.140 4.342 4.480 0.003 0.000 0.261 1064 M C 2.310 178.640 176.300 0.049 0.000 1.070 1064 M CA 1.574 56.891 55.300 0.028 0.000 1.125 1064 M CB -0.168 32.464 32.600 0.054 0.000 1.339 1064 M HN 0.169 nan 8.290 nan 0.000 0.409 1065 I N -0.212 120.406 120.570 0.080 0.000 2.264 1065 I HA -0.133 4.038 4.170 0.003 0.000 0.248 1065 I C 0.709 176.812 176.117 -0.024 0.000 1.111 1065 I CA 0.962 62.297 61.300 0.058 0.000 1.382 1065 I CB -0.372 37.695 38.000 0.111 0.000 1.060 1065 I HN 0.518 nan 8.210 nan 0.000 0.418 1066 G N 0.831 109.625 108.800 -0.010 0.000 3.226 1066 G HA2 -0.164 3.797 3.960 0.003 0.000 0.685 1066 G HA3 -0.164 3.797 3.960 0.003 0.000 0.685 1066 G C -0.023 174.867 174.900 -0.017 0.000 1.207 1066 G CA -0.497 44.584 45.100 -0.033 0.000 0.877 1066 G HN 0.089 nan 8.290 nan 0.000 0.585 1067 N N 0.909 119.604 118.700 -0.009 0.000 2.396 1067 N HA -0.089 4.653 4.740 0.003 0.000 0.180 1067 N C 1.973 177.486 175.510 0.004 0.000 1.028 1067 N CA 1.310 54.362 53.050 0.004 0.000 0.893 1067 N CB 0.039 38.526 38.487 -0.000 0.000 0.967 1067 N HN 0.874 nan 8.380 nan 0.000 0.440 1068 D N 0.431 120.825 120.400 -0.011 0.000 2.309 1068 D HA -0.114 4.528 4.640 0.003 0.000 0.212 1068 D C 0.178 176.470 176.300 -0.013 0.000 0.968 1068 D CA 0.757 54.750 54.000 -0.012 0.000 0.882 1068 D CB 0.023 40.810 40.800 -0.022 0.000 0.918 1068 D HN -0.073 nan 8.370 nan 0.000 0.503 1069 K N 0.499 120.885 120.400 -0.023 0.000 2.298 1069 K HA 0.121 4.443 4.320 0.003 0.000 0.280 1069 K C 1.159 177.786 176.600 0.045 0.000 1.032 1069 K CA 0.054 56.337 56.287 -0.006 0.000 0.958 1069 K CB 1.188 33.667 32.500 -0.035 0.000 0.978 1069 K HN 0.325 nan 8.250 nan 0.000 0.472 1070 Q N 0.321 120.156 119.800 0.058 0.000 2.181 1070 Q HA 0.243 4.585 4.340 0.003 0.000 0.244 1070 Q C 0.828 176.863 176.000 0.057 0.000 0.745 1070 Q CA -0.069 55.769 55.803 0.058 0.000 0.934 1070 Q CB 0.681 29.443 28.738 0.041 0.000 1.220 1070 Q HN 0.505 nan 8.270 nan 0.000 0.478 1071 G N 0.797 109.631 108.800 0.057 0.000 3.310 1071 G HA2 0.046 4.008 3.960 0.003 0.000 0.176 1071 G HA3 0.046 4.008 3.960 0.003 0.000 0.176 1071 G C 0.425 175.354 174.900 0.048 0.000 1.307 1071 G CA 0.013 45.139 45.100 0.043 0.000 0.935 1071 G HN 0.109 nan 8.290 nan 0.000 0.628 1072 Q N -1.056 118.767 119.800 0.038 0.000 2.182 1072 Q HA -0.215 4.127 4.340 0.003 0.000 0.213 1072 Q C 2.676 178.734 176.000 0.097 0.000 1.000 1072 Q CA 1.846 57.676 55.803 0.045 0.000 0.889 1072 Q CB -0.206 28.547 28.738 0.025 0.000 0.932 1072 Q HN 0.355 nan 8.270 nan 0.000 0.415 1073 M N -0.310 119.365 119.600 0.125 0.000 2.195 1073 M HA -0.189 4.293 4.480 0.003 0.000 0.260 1073 M C 2.033 178.527 176.300 0.324 0.000 1.066 1073 M CA 1.306 56.764 55.300 0.263 0.000 1.089 1073 M CB -0.891 31.863 32.600 0.256 0.000 1.377 1073 M HN 0.308 nan 8.290 nan 0.000 0.411 1074 I N -0.532 120.147 120.570 0.182 0.000 2.208 1074 I HA -0.286 3.886 4.170 0.003 0.000 0.245 1074 I C 2.306 178.482 176.117 0.098 0.000 1.097 1074 I CA 1.089 62.477 61.300 0.147 0.000 1.363 1074 I CB -0.431 37.625 38.000 0.093 0.000 1.051 1074 I HN 0.045 nan 8.210 nan 0.000 0.413 1075 V N 0.349 120.294 119.914 0.052 0.000 2.379 1075 V HA -0.271 3.851 4.120 0.003 0.000 0.245 1075 V C 2.225 178.339 176.094 0.033 0.000 1.044 1075 V CA 1.676 63.971 62.300 -0.008 0.000 1.036 1075 V CB -0.758 31.055 31.823 -0.017 0.000 0.664 1075 V HN 0.384 nan 8.190 nan 0.000 0.453 1076 F N 0.729 120.655 119.950 -0.039 0.000 2.126 1076 F HA -0.220 4.310 4.527 0.004 0.000 0.299 1076 F C 2.505 178.208 175.800 -0.162 0.000 1.096 1076 F CA 2.030 59.963 58.000 -0.111 0.000 1.255 1076 F CB -0.416 38.495 39.000 -0.148 0.000 0.997 1076 F HN 0.245 nan 8.300 nan 0.000 0.479 1077 H N -0.693 118.325 119.070 -0.086 0.000 2.403 1077 H HA -0.051 4.506 4.556 0.003 0.000 0.298 1077 H C 2.212 177.441 175.328 -0.165 0.000 1.059 1077 H CA 1.398 57.344 56.048 -0.170 0.000 1.363 1077 H CB -0.390 29.393 29.762 0.034 0.000 1.410 1077 H HN 0.333 nan 8.280 nan 0.000 0.528 1078 L N 1.264 122.476 121.223 -0.018 0.000 2.046 1078 L HA -0.121 4.221 4.340 0.003 0.000 0.208 1078 L C 2.229 178.994 176.870 -0.175 0.000 1.077 1078 L CA 1.233 56.008 54.840 -0.109 0.000 0.747 1078 L CB -0.797 41.159 42.059 -0.172 0.000 0.896 1078 L HN 0.089 nan 8.230 nan 0.000 0.432 1079 I N -0.386 120.062 120.570 -0.204 0.000 2.151 1079 I HA -0.291 3.881 4.170 0.003 0.000 0.243 1079 I C 2.401 178.387 176.117 -0.218 0.000 1.080 1079 I CA 1.356 62.527 61.300 -0.215 0.000 1.339 1079 I CB -0.498 37.373 38.000 -0.215 0.000 1.039 1079 I HN 0.290 nan 8.210 nan 0.000 0.409 1080 E N 0.307 120.323 120.200 -0.307 0.000 2.150 1080 E HA -0.204 4.148 4.350 0.003 0.000 0.193 1080 E C 2.105 178.628 176.600 -0.128 0.000 0.985 1080 E CA 1.031 57.273 56.400 -0.264 0.000 0.814 1080 E CB -0.412 29.045 29.700 -0.405 0.000 0.752 1080 E HN 0.359 nan 8.360 nan 0.000 0.466 1081 L N 0.738 121.910 121.223 -0.086 0.000 2.005 1081 L HA -0.112 4.230 4.340 0.003 0.000 0.207 1081 L C 2.264 179.144 176.870 0.016 0.000 1.072 1081 L CA 1.412 56.249 54.840 -0.005 0.000 0.744 1081 L CB -0.537 41.550 42.059 0.047 0.000 0.895 1081 L HN 0.046 nan 8.230 nan 0.000 0.433 1082 L N -0.438 120.780 121.223 -0.007 0.000 2.083 1082 L HA -0.230 4.112 4.340 0.003 0.000 0.209 1082 L C 2.623 179.518 176.870 0.040 0.000 1.083 1082 L CA 1.549 56.420 54.840 0.052 0.000 0.752 1082 L CB -0.702 41.366 42.059 0.015 0.000 0.899 1082 L HN 0.336 nan 8.230 nan 0.000 0.433 1083 K N 0.287 120.672 120.400 -0.025 0.000 2.147 1083 K HA -0.147 4.175 4.320 0.003 0.000 0.205 1083 K C 1.160 177.760 176.600 -0.001 0.000 1.049 1083 K CA 1.130 57.402 56.287 -0.026 0.000 0.936 1083 K CB 0.080 32.539 32.500 -0.069 0.000 0.722 1083 K HN 0.327 nan 8.250 nan 0.000 0.446 1084 N N 1.477 120.178 118.700 0.002 0.000 2.276 1084 N HA 0.014 4.756 4.740 0.003 0.000 0.212 1084 N C -0.647 174.885 175.510 0.037 0.000 1.127 1084 N CA 0.134 53.193 53.050 0.014 0.000 0.834 1084 N CB 0.468 38.958 38.487 0.005 0.000 1.014 1084 N HN 0.204 nan 8.380 nan 0.000 0.491 1085 N N -0.201 118.534 118.700 0.059 0.000 2.800 1085 N HA -0.128 4.614 4.740 0.003 0.000 0.250 1085 N C 0.403 175.958 175.510 0.074 0.000 1.078 1085 N CA 0.920 54.016 53.050 0.077 0.000 0.804 1085 N CB -1.519 37.006 38.487 0.063 0.000 1.135 1085 N HN 0.331 nan 8.380 nan 0.000 0.565 1086 G N 0.465 109.309 108.800 0.073 0.000 2.272 1086 G HA2 0.292 4.254 3.960 0.003 0.000 0.247 1086 G HA3 0.292 4.254 3.960 0.003 0.000 0.247 1086 G C 0.412 175.366 174.900 0.090 0.000 1.272 1086 G CA 0.104 45.250 45.100 0.077 0.000 0.921 1086 G HN 0.117 nan 8.290 nan 0.000 0.495 1087 R N 1.396 121.903 120.500 0.011 0.000 2.774 1087 R HA 0.312 4.654 4.340 0.003 0.000 0.272 1087 R C -0.234 175.872 176.300 -0.323 0.000 1.000 1087 R CA -1.073 54.951 56.100 -0.126 0.000 0.906 1087 R CB 1.468 31.765 30.300 -0.005 0.000 1.227 1087 R HN 0.455 nan 8.270 nan 0.000 0.468 1088 L N 3.999 124.784 121.223 -0.730 0.000 2.525 1088 L HA 0.128 4.469 4.340 0.003 0.000 0.278 1088 L C -1.484 175.265 176.870 -0.202 0.000 1.218 1088 L CA -0.968 53.405 54.840 -0.778 0.000 0.878 1088 L CB 0.067 41.298 42.059 -1.380 0.000 1.127 1088 L HN 0.261 nan 8.230 nan 0.000 0.492 1089 P HA 0.054 nan 4.420 nan 0.000 0.276 1089 P C -0.816 176.556 177.300 0.120 0.000 1.261 1089 P CA -0.748 62.374 63.100 0.036 0.000 0.800 1089 P CB 0.574 32.259 31.700 -0.025 0.000 1.066 1090 R N 1.651 122.024 120.500 -0.211 0.000 2.458 1090 R HA 0.147 4.489 4.340 0.003 0.000 0.303 1090 R C -2.017 174.176 176.300 -0.177 0.000 1.013 1090 R CA -1.095 54.665 56.100 -0.567 0.000 1.026 1090 R CB -0.712 28.855 30.300 -1.222 0.000 0.948 1090 R HN 0.339 nan 8.270 nan 0.000 0.417 1091 P HA -0.021 nan 4.420 nan 0.000 0.268 1091 P C -1.030 176.237 177.300 -0.055 0.000 1.208 1091 P CA 0.036 63.102 63.100 -0.056 0.000 0.777 1091 P CB 0.442 32.080 31.700 -0.103 0.000 0.875 1092 D N 1.667 122.057 120.400 -0.016 0.000 2.487 1092 D HA 0.161 4.803 4.640 0.003 0.000 0.243 1092 D C 1.568 177.907 176.300 0.066 0.000 1.154 1092 D CA 1.609 55.615 54.000 0.010 0.000 0.876 1092 D CB 0.136 40.951 40.800 0.026 0.000 1.161 1092 D HN 0.710 nan 8.370 nan 0.000 0.478 1093 G N 2.160 110.995 108.800 0.059 0.000 2.199 1093 G HA2 -0.308 3.654 3.960 0.003 0.000 0.254 1093 G HA3 -0.308 3.654 3.960 0.003 0.000 0.254 1093 G C 0.674 175.671 174.900 0.162 0.000 0.982 1093 G CA 0.118 45.299 45.100 0.136 0.000 0.632 1093 G HN 0.722 nan 8.290 nan 0.000 0.529 1094 C N 4.358 123.683 119.300 0.042 0.000 2.657 1094 C HA 0.505 4.967 4.460 0.003 0.000 0.404 1094 C C -0.816 174.094 174.990 -0.133 0.000 1.369 1094 C CA -1.593 57.365 59.018 -0.101 0.000 1.665 1094 C CB -0.338 27.280 27.740 -0.202 0.000 2.453 1094 C HN 0.469 nan 8.230 nan 0.000 0.599 1095 P HA -0.038 nan 4.420 nan 0.000 0.263 1095 P C 0.729 177.965 177.300 -0.107 0.000 1.175 1095 P CA 0.709 63.759 63.100 -0.084 0.000 0.761 1095 P CB 0.471 32.125 31.700 -0.077 0.000 0.794 1096 D N 2.724 123.101 120.400 -0.038 0.000 2.123 1096 D HA -0.191 4.451 4.640 0.003 0.000 0.196 1096 D C 1.485 177.777 176.300 -0.013 0.000 0.992 1096 D CA 1.482 55.485 54.000 0.005 0.000 0.833 1096 D CB 0.195 41.004 40.800 0.016 0.000 0.954 1096 D HN 0.642 nan 8.370 nan 0.000 0.455 1097 E N -0.098 120.070 120.200 -0.053 0.000 2.358 1097 E HA -0.108 4.244 4.350 0.003 0.000 0.195 1097 E C 2.159 178.681 176.600 -0.129 0.000 1.010 1097 E CA 0.205 56.560 56.400 -0.074 0.000 0.856 1097 E CB -0.038 29.631 29.700 -0.051 0.000 0.795 1097 E HN 0.254 nan 8.360 nan 0.000 0.504 1098 I N 0.874 121.326 120.570 -0.197 0.000 2.353 1098 I HA -0.202 3.970 4.170 0.003 0.000 0.248 1098 I C 2.260 178.209 176.117 -0.281 0.000 1.119 1098 I CA 1.127 62.233 61.300 -0.323 0.000 1.417 1098 I CB -1.131 36.459 38.000 -0.683 0.000 1.078 1098 I HN 0.206 nan 8.210 nan 0.000 0.421 1099 Y N 1.194 121.296 120.300 -0.331 0.000 2.274 1099 Y HA -0.247 4.304 4.550 0.002 0.000 0.290 1099 Y C 2.757 178.506 175.900 -0.253 0.000 1.145 1099 Y CA 1.451 59.389 58.100 -0.271 0.000 1.203 1099 Y CB 0.025 38.378 38.460 -0.179 0.000 0.984 1099 Y HN 0.013 nan 8.280 nan 0.000 0.533 1100 M N -0.213 119.206 119.600 -0.302 0.000 2.086 1100 M HA -0.254 4.228 4.480 0.003 0.000 0.261 1100 M C 2.054 178.134 176.300 -0.366 0.000 1.067 1100 M CA 1.825 56.922 55.300 -0.337 0.000 1.116 1100 M CB -0.352 32.140 32.600 -0.180 0.000 1.348 1100 M HN 0.313 nan 8.290 nan 0.000 0.407 1101 I N -0.167 120.224 120.570 -0.298 0.000 2.208 1101 I HA -0.365 3.807 4.170 0.003 0.000 0.245 1101 I C 2.439 178.293 176.117 -0.438 0.000 1.097 1101 I CA 1.470 62.610 61.300 -0.268 0.000 1.363 1101 I CB -0.351 37.562 38.000 -0.145 0.000 1.051 1101 I HN 0.372 nan 8.210 nan 0.000 0.413 1102 M N 0.158 119.380 119.600 -0.630 0.000 2.065 1102 M HA -0.220 4.262 4.480 0.003 0.000 0.259 1102 M C 2.500 177.916 176.300 -1.473 0.000 1.069 1102 M CA 2.687 57.298 55.300 -1.148 0.000 1.110 1102 M CB -0.765 31.131 32.600 -1.172 0.000 1.328 1102 M HN 0.416 nan 8.290 nan 0.000 0.405 1103 T N -2.265 111.667 114.554 -1.036 0.000 2.951 1103 T HA -0.076 4.276 4.350 0.003 0.000 0.268 1103 T C 1.449 175.910 174.700 -0.398 0.000 1.073 1103 T CA 1.319 63.038 62.100 -0.635 0.000 1.134 1103 T CB -0.383 68.168 68.868 -0.528 0.000 0.884 1103 T HN 0.421 nan 8.240 nan 0.000 0.479 1104 E N 0.189 120.159 120.200 -0.383 0.000 2.106 1104 E HA -0.037 4.315 4.350 0.003 0.000 0.192 1104 E C 2.408 178.889 176.600 -0.198 0.000 0.984 1104 E CA 1.288 57.550 56.400 -0.231 0.000 0.806 1104 E CB -0.363 29.223 29.700 -0.190 0.000 0.750 1104 E HN 0.578 nan 8.360 nan 0.000 0.458 1105 C N 0.375 119.489 119.300 -0.311 0.000 2.429 1105 C HA -0.119 4.343 4.460 0.003 0.000 0.277 1105 C C 0.958 175.862 174.990 -0.142 0.000 1.262 1105 C CA -0.048 58.836 59.018 -0.225 0.000 1.733 1105 C CB -0.857 26.701 27.740 -0.303 0.000 2.010 1105 C HN 0.496 nan 8.230 nan 0.000 0.483 1106 W N 2.913 123.945 121.300 -0.447 0.000 1.395 1106 W HA 0.322 4.985 4.660 0.005 0.000 0.451 1106 W C 0.332 176.728 176.519 -0.204 0.000 0.619 1106 W CA -0.421 56.392 57.345 -0.885 0.000 2.212 1106 W CB -1.639 27.232 29.460 -0.982 0.000 1.537 1106 W HN 0.343 nan 8.180 nan 0.000 0.275 1107 N N 1.495 120.382 118.700 0.312 0.000 2.392 1107 N HA 0.100 4.842 4.740 0.003 0.000 0.283 1107 N C 0.952 176.685 175.510 0.372 0.000 1.003 1107 N CA -0.113 53.099 53.050 0.269 0.000 0.892 1107 N CB 0.900 39.464 38.487 0.129 0.000 1.193 1107 N HN -0.019 nan 8.380 nan 0.000 0.487 1108 N N 1.878 120.741 118.700 0.272 0.000 2.120 1108 N HA -0.107 4.635 4.740 0.003 0.000 0.188 1108 N C -0.270 175.292 175.510 0.087 0.000 1.024 1108 N CA 0.962 54.110 53.050 0.164 0.000 0.852 1108 N CB -0.311 38.237 38.487 0.100 0.000 1.003 1108 N HN 0.552 nan 8.380 nan 0.000 0.424 1109 N N 1.665 120.410 118.700 0.076 0.000 2.423 1109 N HA -0.037 4.705 4.740 0.003 0.000 0.275 1109 N C 1.313 176.856 175.510 0.054 0.000 1.283 1109 N CA 0.023 53.100 53.050 0.045 0.000 0.932 1109 N CB 0.744 39.251 38.487 0.034 0.000 1.185 1109 N HN -0.096 nan 8.380 nan 0.000 0.483 1110 V N 3.184 123.117 119.914 0.031 0.000 2.219 1110 V HA -0.359 3.763 4.120 0.003 0.000 0.248 1110 V C 2.166 178.275 176.094 0.026 0.000 1.053 1110 V CA 2.061 64.379 62.300 0.030 0.000 1.009 1110 V CB -0.524 31.296 31.823 -0.006 0.000 0.636 1110 V HN 0.745 nan 8.190 nan 0.000 0.445 1111 N N 0.937 119.643 118.700 0.010 0.000 2.242 1111 N HA -0.317 4.425 4.740 0.003 0.000 0.191 1111 N C 1.640 177.150 175.510 -0.000 0.000 1.005 1111 N CA 2.081 55.132 53.050 0.003 0.000 0.877 1111 N CB -0.646 37.841 38.487 -0.001 0.000 0.983 1111 N HN 0.696 nan 8.380 nan 0.000 0.439 1112 Q N -0.379 119.426 119.800 0.008 0.000 2.320 1112 Q HA 0.171 4.513 4.340 0.003 0.000 0.201 1112 Q C -0.246 175.749 176.000 -0.007 0.000 0.910 1112 Q CA -0.281 55.522 55.803 0.001 0.000 0.946 1112 Q CB 0.292 29.036 28.738 0.009 0.000 1.062 1112 Q HN 0.373 nan 8.270 nan 0.000 0.503 1113 R N 1.557 122.055 120.500 -0.004 0.000 2.459 1113 R HA 0.281 4.623 4.340 0.003 0.000 0.281 1113 R C -2.223 174.030 176.300 -0.079 0.000 1.050 1113 R CA -1.795 54.290 56.100 -0.026 0.000 1.055 1113 R CB 0.250 30.558 30.300 0.014 0.000 1.045 1113 R HN 0.094 nan 8.270 nan 0.000 0.495 1114 P HA -0.044 nan 4.420 nan 0.000 0.269 1114 P C -0.487 176.684 177.300 -0.215 0.000 1.217 1114 P CA -0.171 62.845 63.100 -0.141 0.000 0.783 1114 P CB 0.605 32.217 31.700 -0.146 0.000 0.898 1115 S N 0.201 115.796 115.700 -0.174 0.000 2.632 1115 S HA 0.239 4.711 4.470 0.003 0.000 0.267 1115 S C 0.952 175.403 174.600 -0.248 0.000 1.276 1115 S CA -0.412 57.675 58.200 -0.189 0.000 0.998 1115 S CB 0.055 63.217 63.200 -0.062 0.000 0.953 1115 S HN 0.226 nan 8.310 nan 0.000 0.547 1116 F N 0.319 120.216 119.950 -0.087 0.000 2.293 1116 F HA 0.140 4.669 4.527 0.002 0.000 0.300 1116 F C 2.688 178.427 175.800 -0.100 0.000 1.086 1116 F CA 0.938 58.850 58.000 -0.146 0.000 1.375 1116 F CB -0.434 38.485 39.000 -0.134 0.000 1.045 1116 F HN 0.605 nan 8.300 nan 0.000 0.516 1117 R N 0.485 121.049 120.500 0.108 0.000 2.096 1117 R HA -0.153 4.189 4.340 0.003 0.000 0.235 1117 R C 1.606 177.922 176.300 0.027 0.000 1.127 1117 R CA 1.849 57.987 56.100 0.063 0.000 0.968 1117 R CB -0.254 30.075 30.300 0.049 0.000 0.861 1117 R HN 0.125 nan 8.270 nan 0.000 0.440 1118 D N 0.228 120.626 120.400 -0.004 0.000 2.183 1118 D HA -0.102 4.540 4.640 0.003 0.000 0.203 1118 D C 1.888 178.173 176.300 -0.025 0.000 0.969 1118 D CA 0.839 54.828 54.000 -0.020 0.000 0.842 1118 D CB -0.023 40.753 40.800 -0.040 0.000 0.957 1118 D HN 0.253 nan 8.370 nan 0.000 0.484 1119 L N 0.550 121.745 121.223 -0.047 0.000 2.093 1119 L HA -0.084 4.258 4.340 0.003 0.000 0.208 1119 L C 2.446 179.317 176.870 0.003 0.000 1.085 1119 L CA 1.036 55.845 54.840 -0.052 0.000 0.755 1119 L CB -0.331 41.625 42.059 -0.172 0.000 0.904 1119 L HN -0.025 nan 8.230 nan 0.000 0.435 1120 A N -0.016 122.816 122.820 0.020 0.000 1.898 1120 A HA -0.132 4.190 4.320 0.003 0.000 0.216 1120 A C 2.245 179.855 177.584 0.043 0.000 1.181 1120 A CA 1.233 53.297 52.037 0.046 0.000 0.620 1120 A CB -0.586 18.447 19.000 0.055 0.000 0.819 1120 A HN 0.310 nan 8.150 nan 0.000 0.442 1121 L N -1.038 120.203 121.223 0.030 0.000 1.976 1121 L HA -0.211 4.131 4.340 0.003 0.000 0.209 1121 L C 2.894 179.777 176.870 0.021 0.000 1.071 1121 L CA 1.752 56.607 54.840 0.024 0.000 0.746 1121 L CB -0.509 41.559 42.059 0.015 0.000 0.890 1121 L HN 0.331 nan 8.230 nan 0.000 0.432 1122 R N -0.698 119.809 120.500 0.013 0.000 2.103 1122 R HA -0.168 4.174 4.340 0.003 0.000 0.242 1122 R C 2.180 178.494 176.300 0.025 0.000 1.142 1122 R CA 1.502 57.608 56.100 0.009 0.000 0.960 1122 R CB -0.572 29.724 30.300 -0.006 0.000 0.858 1122 R HN 0.206 nan 8.270 nan 0.000 0.439 1123 V N 1.289 121.231 119.914 0.046 0.000 2.270 1123 V HA -0.218 3.904 4.120 0.003 0.000 0.245 1123 V C 1.482 177.613 176.094 0.062 0.000 1.043 1123 V CA 1.948 64.290 62.300 0.071 0.000 1.014 1123 V CB -0.421 31.475 31.823 0.123 0.000 0.645 1123 V HN 0.251 nan 8.190 nan 0.000 0.447 1124 D N -0.605 119.829 120.400 0.056 0.000 2.221 1124 D HA -0.216 4.426 4.640 0.003 0.000 0.204 1124 D C 2.117 178.438 176.300 0.035 0.000 0.982 1124 D CA 1.265 55.293 54.000 0.046 0.000 0.857 1124 D CB -0.147 40.678 40.800 0.042 0.000 0.934 1124 D HN 0.526 nan 8.370 nan 0.000 0.475 1125 Q N -0.102 119.716 119.800 0.029 0.000 2.016 1125 Q HA -0.090 4.252 4.340 0.003 0.000 0.200 1125 Q C 2.281 178.295 176.000 0.023 0.000 0.978 1125 Q CA 0.973 56.789 55.803 0.022 0.000 0.833 1125 Q CB -0.078 28.668 28.738 0.014 0.000 0.895 1125 Q HN 0.253 nan 8.270 nan 0.000 0.427 1126 I N 0.301 120.886 120.570 0.025 0.000 2.208 1126 I HA -0.338 3.834 4.170 0.003 0.000 0.245 1126 I C 2.426 178.567 176.117 0.040 0.000 1.097 1126 I CA 1.334 62.651 61.300 0.028 0.000 1.363 1126 I CB -0.221 37.794 38.000 0.026 0.000 1.051 1126 I HN 0.161 nan 8.210 nan 0.000 0.413 1127 R N 0.275 120.802 120.500 0.045 0.000 2.081 1127 R HA -0.218 4.124 4.340 0.003 0.000 0.235 1127 R C 1.989 178.309 176.300 0.033 0.000 1.131 1127 R CA 1.962 58.089 56.100 0.045 0.000 0.960 1127 R CB -0.505 29.821 30.300 0.044 0.000 0.856 1127 R HN 0.369 nan 8.270 nan 0.000 0.436 1128 D N 0.418 120.835 120.400 0.028 0.000 2.104 1128 D HA -0.184 4.457 4.640 0.003 0.000 0.194 1128 D C 1.849 178.162 176.300 0.021 0.000 0.994 1128 D CA 1.500 55.513 54.000 0.022 0.000 0.830 1128 D CB 0.181 40.992 40.800 0.019 0.000 0.959 1128 D HN 0.211 nan 8.370 nan 0.000 0.452 1129 Q N -0.713 119.101 119.800 0.022 0.000 2.049 1129 Q HA -0.075 4.267 4.340 0.003 0.000 0.198 1129 Q C 2.425 178.439 176.000 0.025 0.000 0.971 1129 Q CA 1.007 56.822 55.803 0.021 0.000 0.833 1129 Q CB -0.109 28.640 28.738 0.019 0.000 0.896 1129 Q HN 0.378 nan 8.270 nan 0.000 0.434 1130 M N 0.295 119.915 119.600 0.033 0.000 2.082 1130 M HA -0.259 4.223 4.480 0.003 0.000 0.258 1130 M C 2.390 178.709 176.300 0.031 0.000 1.071 1130 M CA 1.829 57.153 55.300 0.041 0.000 1.103 1130 M CB -0.441 32.195 32.600 0.060 0.000 1.307 1130 M HN 0.321 nan 8.290 nan 0.000 0.409 1131 A N 0.025 122.861 122.820 0.027 0.000 1.902 1131 A HA 0.084 4.406 4.320 0.003 0.000 0.217 1131 A C 1.541 179.133 177.584 0.014 0.000 1.181 1131 A CA 1.541 53.589 52.037 0.018 0.000 0.623 1131 A CB -1.342 17.668 19.000 0.016 0.000 0.818 1131 A HN 0.519 nan 8.150 nan 0.000 0.443 1132 G N 0.000 108.808 108.800 0.014 0.000 5.446 1132 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 1132 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1132 G CA 0.000 45.107 45.100 0.011 0.000 0.502 1132 G HN 0.000 nan 8.290 nan 0.000 0.925