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 3mpx_1_A DATA FIRST_RESID 890 DATA SEQUENCE QSRALVIAQE LLSSEKAYVE XLQHLNLDFH GAVXRALDDX DHEXXDTLAR DATA SEQUENCE EELRQGLSEL PAIHDLHQGI LEELEERLSN WESQQKVADV FLAREQGFDH DATA SEQUENCE HATHILQFDR YLGLLSENCL HSPRLAAAVR EFEQSXXXXX XTAKHRLLRV DATA SEQUENCE VQRLFQYQVL LTDYLNNLCP DSAEYDNTQG ALSLISKVTD RANDSXEQGE DATA SEQUENCE NLQKLVHIEH SVRGQGDLLQ PGREFLKEGT LXKVTGKNRR PRHLFLXNDV DATA SEQUENCE LLYTYPQKDG KYRLKNTLAV XXXXXSRPVX EKVPYALKIE TSESCLXLSA DATA SEQUENCE SSCAERDEWY GCLSRA 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 890 Q HA 0.000 nan 4.340 nan 0.000 0.214 890 Q C 0.000 176.092 176.000 0.154 0.000 1.003 890 Q CA 0.000 55.873 55.803 0.116 0.000 1.022 890 Q CB 0.000 28.794 28.738 0.093 0.000 1.108 891 S N 1.106 116.868 115.700 0.103 0.000 2.371 891 S HA -0.011 4.451 4.470 -0.013 0.000 0.224 891 S C 1.635 176.276 174.600 0.069 0.000 1.029 891 S CA 1.063 59.313 58.200 0.084 0.000 0.978 891 S CB -0.068 63.166 63.200 0.057 0.000 0.833 891 S HN 0.190 nan 8.310 nan 0.000 0.466 892 R N 1.030 121.569 120.500 0.066 0.000 2.091 892 R HA -0.062 4.270 4.340 -0.013 0.000 0.238 892 R C 2.442 178.795 176.300 0.089 0.000 1.136 892 R CA 1.444 57.581 56.100 0.061 0.000 0.959 892 R CB -0.408 29.922 30.300 0.049 0.000 0.856 892 R HN 0.398 nan 8.270 nan 0.000 0.437 893 A N 0.592 123.483 122.820 0.117 0.000 1.968 893 A HA -0.097 4.216 4.320 -0.013 0.000 0.217 893 A C 1.961 179.685 177.584 0.232 0.000 1.169 893 A CA 0.698 52.856 52.037 0.201 0.000 0.638 893 A CB -0.296 18.770 19.000 0.110 0.000 0.812 893 A HN 0.246 nan 8.150 nan 0.000 0.446 894 L N -0.156 121.139 121.223 0.120 0.000 2.027 894 L HA -0.071 4.262 4.340 -0.013 0.000 0.206 894 L C 2.288 179.041 176.870 -0.194 0.000 1.074 894 L CA 1.882 56.623 54.840 -0.165 0.000 0.745 894 L CB -0.647 41.357 42.059 -0.091 0.000 0.898 894 L HN 0.120 nan 8.230 nan 0.000 0.433 895 V N -0.219 119.660 119.914 -0.059 0.000 2.515 895 V HA -0.264 3.848 4.120 -0.013 0.000 0.250 895 V C 2.477 178.557 176.094 -0.023 0.000 1.058 895 V CA 1.956 64.229 62.300 -0.044 0.000 1.064 895 V CB -0.394 31.426 31.823 -0.004 0.000 0.675 895 V HN 0.440 nan 8.190 nan 0.000 0.461 896 I N 0.192 120.781 120.570 0.031 0.000 2.353 896 I HA -0.159 4.003 4.170 -0.013 0.000 0.248 896 I C 2.567 178.679 176.117 -0.008 0.000 1.119 896 I CA 1.322 62.662 61.300 0.068 0.000 1.417 896 I CB -0.485 37.624 38.000 0.182 0.000 1.078 896 I HN 0.264 nan 8.210 nan 0.000 0.421 897 A N 0.094 122.858 122.820 -0.094 0.000 1.930 897 A HA -0.206 4.106 4.320 -0.013 0.000 0.217 897 A C 2.256 179.731 177.584 -0.181 0.000 1.175 897 A CA 1.271 53.180 52.037 -0.213 0.000 0.627 897 A CB -0.460 18.266 19.000 -0.458 0.000 0.815 897 A HN 0.438 nan 8.150 nan 0.000 0.443 898 Q N -0.802 118.885 119.800 -0.187 0.000 2.079 898 Q HA -0.181 4.151 4.340 -0.013 0.000 0.200 898 Q C 2.075 178.045 176.000 -0.051 0.000 0.974 898 Q CA 1.434 57.162 55.803 -0.124 0.000 0.840 898 Q CB -0.155 28.509 28.738 -0.123 0.000 0.898 898 Q HN 0.802 nan 8.270 nan 0.000 0.430 899 E N 0.494 120.678 120.200 -0.027 0.000 2.153 899 E HA -0.203 4.140 4.350 -0.013 0.000 0.194 899 E C 1.910 178.527 176.600 0.028 0.000 0.988 899 E CA 0.605 57.011 56.400 0.011 0.000 0.811 899 E CB 0.098 29.816 29.700 0.031 0.000 0.746 899 E HN 0.177 nan 8.360 nan 0.000 0.466 900 L N 0.629 121.867 121.223 0.024 0.000 2.072 900 L HA -0.112 4.220 4.340 -0.013 0.000 0.205 900 L C 2.267 179.186 176.870 0.080 0.000 1.079 900 L CA 1.131 56.014 54.840 0.073 0.000 0.752 900 L CB -0.496 41.600 42.059 0.063 0.000 0.906 900 L HN 0.197 nan 8.230 nan 0.000 0.436 901 L N -0.770 120.470 121.223 0.030 0.000 2.017 901 L HA -0.168 4.164 4.340 -0.013 0.000 0.208 901 L C 2.701 179.601 176.870 0.049 0.000 1.073 901 L CA 2.208 57.068 54.840 0.033 0.000 0.745 901 L CB -0.921 41.134 42.059 -0.006 0.000 0.894 901 L HN 0.528 nan 8.230 nan 0.000 0.432 902 S N -1.012 114.709 115.700 0.034 0.000 2.359 902 S HA -0.219 4.244 4.470 -0.013 0.000 0.224 902 S C 2.067 176.704 174.600 0.061 0.000 1.035 902 S CA 1.425 59.649 58.200 0.040 0.000 1.018 902 S CB -1.367 61.848 63.200 0.025 0.000 0.876 902 S HN 0.682 nan 8.310 nan 0.000 0.448 903 S N 1.773 117.511 115.700 0.064 0.000 2.402 903 S HA -0.058 4.404 4.470 -0.013 0.000 0.229 903 S C 1.833 176.502 174.600 0.115 0.000 1.021 903 S CA 1.074 59.317 58.200 0.071 0.000 0.974 903 S CB -0.499 62.725 63.200 0.041 0.000 0.800 903 S HN 0.480 nan 8.310 nan 0.000 0.484 904 E N 1.976 122.262 120.200 0.143 0.000 2.072 904 E HA -0.063 4.279 4.350 -0.013 0.000 0.191 904 E C 1.998 178.724 176.600 0.210 0.000 0.985 904 E CA 1.359 57.890 56.400 0.219 0.000 0.801 904 E CB -0.257 29.578 29.700 0.226 0.000 0.750 904 E HN 0.608 nan 8.360 nan 0.000 0.452 905 K N -0.041 120.442 120.400 0.137 0.000 2.020 905 K HA -0.185 4.128 4.320 -0.013 0.000 0.212 905 K C 2.207 178.878 176.600 0.119 0.000 1.050 905 K CA 1.419 57.772 56.287 0.109 0.000 0.929 905 K CB -0.387 32.159 32.500 0.076 0.000 0.714 905 K HN 0.198 nan 8.250 nan 0.000 0.443 906 A N 0.666 123.558 122.820 0.120 0.000 1.978 906 A HA -0.215 4.097 4.320 -0.013 0.000 0.220 906 A C 2.061 179.736 177.584 0.152 0.000 1.170 906 A CA 1.427 53.535 52.037 0.118 0.000 0.636 906 A CB -0.670 18.391 19.000 0.101 0.000 0.810 906 A HN 0.445 nan 8.150 nan 0.000 0.448 907 Y N 0.126 120.447 120.300 0.035 0.000 2.220 907 Y HA -0.068 4.473 4.550 -0.015 0.000 0.291 907 Y C 2.322 178.239 175.900 0.029 0.000 1.129 907 Y CA 1.536 59.640 58.100 0.007 0.000 1.161 907 Y CB -0.204 38.236 38.460 -0.033 0.000 0.997 907 Y HN 0.058 nan 8.280 nan 0.000 0.522 908 V N 0.467 120.415 119.914 0.057 0.000 2.427 908 V HA -0.179 3.934 4.120 -0.013 0.000 0.248 908 V C 1.261 177.360 176.094 0.008 0.000 1.051 908 V CA 1.482 63.803 62.300 0.034 0.000 1.048 908 V CB -0.681 31.211 31.823 0.116 0.000 0.666 908 V HN 0.324 nan 8.190 nan 0.000 0.456 912 Q N 1.047 120.529 119.800 -0.529 0.000 1.975 912 Q HA -0.185 4.147 4.340 -0.013 0.000 0.205 912 Q C 1.829 177.535 176.000 -0.490 0.000 0.990 912 Q CA 2.612 57.995 55.803 -0.701 0.000 0.845 912 Q CB -0.122 28.311 28.738 -0.508 0.000 0.913 912 Q HN 0.557 nan 8.270 nan 0.000 0.420 913 H N -0.898 118.099 119.070 -0.123 0.000 2.489 913 H HA -0.074 4.475 4.556 -0.011 0.000 0.293 913 H C 1.591 176.944 175.328 0.041 0.000 1.066 913 H CA 0.913 56.950 56.048 -0.018 0.000 1.305 913 H CB 0.105 29.880 29.762 0.022 0.000 1.386 913 H HN 0.212 nan 8.280 nan 0.000 0.551 914 L N 0.523 121.789 121.223 0.072 0.000 2.072 914 L HA -0.117 4.215 4.340 -0.013 0.000 0.205 914 L C 1.779 178.664 176.870 0.024 0.000 1.079 914 L CA 1.558 56.442 54.840 0.073 0.000 0.752 914 L CB -0.390 41.662 42.059 -0.012 0.000 0.906 914 L HN 0.271 nan 8.230 nan 0.000 0.436 915 N N -0.709 117.926 118.700 -0.109 0.000 2.244 915 N HA -0.156 4.577 4.740 -0.013 0.000 0.183 915 N C 1.782 177.277 175.510 -0.025 0.000 1.016 915 N CA 1.446 54.423 53.050 -0.121 0.000 0.866 915 N CB 0.020 38.316 38.487 -0.319 0.000 0.980 915 N HN 0.292 nan 8.380 nan 0.000 0.430 916 L N 1.353 122.557 121.223 -0.032 0.000 2.068 916 L HA -0.027 4.306 4.340 -0.013 0.000 0.204 916 L C 1.110 178.023 176.870 0.071 0.000 1.076 916 L CA 1.745 56.596 54.840 0.019 0.000 0.753 916 L CB -0.192 41.876 42.059 0.016 0.000 0.910 916 L HN -0.062 nan 8.230 nan 0.000 0.439 917 D N -1.779 118.703 120.400 0.138 0.000 2.327 917 D HA -0.043 4.589 4.640 -0.013 0.000 0.205 917 D C 1.480 177.885 176.300 0.176 0.000 0.989 917 D CA 0.727 54.855 54.000 0.214 0.000 0.873 917 D CB 0.284 41.297 40.800 0.356 0.000 0.955 917 D HN 0.348 nan 8.370 nan 0.000 0.515 918 F N -0.015 119.812 119.950 -0.206 0.000 2.485 918 F HA 0.107 4.626 4.527 -0.014 0.000 0.274 918 F C 2.372 178.025 175.800 -0.246 0.000 0.963 918 F CA 0.541 58.218 58.000 -0.538 0.000 1.169 918 F CB -0.402 37.864 39.000 -1.224 0.000 1.145 918 F HN -0.117 nan 8.300 nan 0.000 0.682 919 H N -0.202 118.681 119.070 -0.312 0.000 2.267 919 H HA -0.042 4.508 4.556 -0.011 0.000 0.297 919 H C 2.313 177.481 175.328 -0.267 0.000 1.080 919 H CA 2.426 58.272 56.048 -0.338 0.000 1.278 919 H CB -0.935 28.727 29.762 -0.166 0.000 1.365 919 H HN 0.404 nan 8.280 nan 0.000 0.489 920 G N 0.006 108.795 108.800 -0.018 0.000 2.491 920 G HA2 -0.353 3.600 3.960 -0.013 0.000 0.218 920 G HA3 -0.353 3.600 3.960 -0.013 0.000 0.218 920 G C 1.907 176.724 174.900 -0.138 0.000 1.180 920 G CA 1.286 46.357 45.100 -0.048 0.000 0.774 920 G HN 0.667 nan 8.290 nan 0.000 0.562 921 A N -0.253 122.493 122.820 -0.124 0.000 1.930 921 A HA 0.316 4.628 4.320 -0.013 0.000 0.217 921 A C 1.598 179.073 177.584 -0.180 0.000 1.175 921 A CA 1.100 53.072 52.037 -0.107 0.000 0.627 921 A CB -0.388 18.590 19.000 -0.036 0.000 0.815 921 A HN 0.261 nan 8.150 nan 0.000 0.443 925 A N 1.742 124.506 122.820 -0.094 0.000 1.845 925 A HA -0.073 4.239 4.320 -0.013 0.000 0.215 925 A C 1.975 179.512 177.584 -0.080 0.000 1.195 925 A CA 1.381 53.374 52.037 -0.074 0.000 0.616 925 A CB -0.724 18.228 19.000 -0.080 0.000 0.832 925 A HN 0.170 nan 8.150 nan 0.000 0.443 926 L N -0.341 120.815 121.223 -0.112 0.000 2.081 926 L HA -0.246 4.086 4.340 -0.013 0.000 0.212 926 L C 2.099 178.901 176.870 -0.114 0.000 1.080 926 L CA 1.558 56.332 54.840 -0.111 0.000 0.754 926 L CB -0.833 41.147 42.059 -0.132 0.000 0.893 926 L HN 0.348 nan 8.230 nan 0.000 0.433 927 D N -0.230 120.105 120.400 -0.108 0.000 2.149 927 D HA -0.103 4.530 4.640 -0.013 0.000 0.198 927 D C 0.823 177.065 176.300 -0.097 0.000 0.990 927 D CA 0.918 54.858 54.000 -0.101 0.000 0.839 927 D CB -0.232 40.532 40.800 -0.059 0.000 0.948 927 D HN 0.323 nan 8.370 nan 0.000 0.460 931 H N 1.453 120.516 119.070 -0.010 0.000 2.539 931 H HA 0.252 4.800 4.556 -0.013 0.000 0.267 931 H C 0.716 176.041 175.328 -0.004 0.000 0.982 931 H CA 0.241 56.284 56.048 -0.008 0.000 1.146 931 H CB 0.569 30.326 29.762 -0.009 0.000 1.382 931 H HN 0.091 nan 8.280 nan 0.000 0.577 936 T N 0.656 115.211 114.554 0.002 0.000 2.746 936 T HA -0.013 4.329 4.350 -0.013 0.000 0.267 936 T C 2.197 176.894 174.700 -0.005 0.000 1.039 936 T CA 1.792 63.886 62.100 -0.010 0.000 1.142 936 T CB -0.352 68.507 68.868 -0.014 0.000 0.866 936 T HN 0.407 nan 8.240 nan 0.000 0.444 937 L N 1.671 122.897 121.223 0.005 0.000 1.989 937 L HA -0.041 4.291 4.340 -0.013 0.000 0.211 937 L C 2.601 179.481 176.870 0.016 0.000 1.071 937 L CA 2.183 57.029 54.840 0.010 0.000 0.749 937 L CB -1.172 40.896 42.059 0.015 0.000 0.890 937 L HN 0.221 nan 8.230 nan 0.000 0.431 938 A N -0.509 122.326 122.820 0.025 0.000 1.883 938 A HA -0.226 4.086 4.320 -0.013 0.000 0.217 938 A C 2.439 180.034 177.584 0.019 0.000 1.186 938 A CA 1.877 53.934 52.037 0.033 0.000 0.624 938 A CB -0.593 18.436 19.000 0.049 0.000 0.822 938 A HN 0.526 nan 8.150 nan 0.000 0.444 939 R N -0.707 119.794 120.500 0.002 0.000 2.073 939 R HA -0.113 4.219 4.340 -0.013 0.000 0.234 939 R C 2.062 178.345 176.300 -0.030 0.000 1.134 939 R CA 1.393 57.479 56.100 -0.023 0.000 0.952 939 R CB -0.326 29.952 30.300 -0.037 0.000 0.850 939 R HN 0.489 nan 8.270 nan 0.000 0.433 940 E N 0.762 120.950 120.200 -0.021 0.000 2.110 940 E HA -0.174 4.168 4.350 -0.013 0.000 0.193 940 E C 1.844 178.435 176.600 -0.015 0.000 0.988 940 E CA 1.188 57.575 56.400 -0.022 0.000 0.804 940 E CB -0.035 29.656 29.700 -0.015 0.000 0.745 940 E HN 0.448 nan 8.360 nan 0.000 0.458 941 E N 0.375 120.577 120.200 0.005 0.000 2.072 941 E HA -0.085 4.257 4.350 -0.013 0.000 0.190 941 E C 2.338 178.951 176.600 0.022 0.000 0.982 941 E CA 0.388 56.802 56.400 0.023 0.000 0.803 941 E CB -0.073 29.656 29.700 0.048 0.000 0.755 941 E HN 0.139 nan 8.360 nan 0.000 0.453 942 L N 0.692 121.931 121.223 0.026 0.000 2.012 942 L HA -0.227 4.105 4.340 -0.013 0.000 0.210 942 L C 2.623 179.444 176.870 -0.082 0.000 1.073 942 L CA 1.330 56.185 54.840 0.026 0.000 0.748 942 L CB -0.269 41.796 42.059 0.009 0.000 0.891 942 L HN 0.062 nan 8.230 nan 0.000 0.431 943 R N -0.888 119.560 120.500 -0.088 0.000 2.105 943 R HA -0.222 4.111 4.340 -0.013 0.000 0.239 943 R C 2.306 178.542 176.300 -0.107 0.000 1.135 943 R CA 1.391 57.424 56.100 -0.112 0.000 0.967 943 R CB -0.234 30.014 30.300 -0.087 0.000 0.861 943 R HN 0.289 nan 8.270 nan 0.000 0.442 944 Q N -0.192 119.556 119.800 -0.087 0.000 2.016 944 Q HA -0.050 4.283 4.340 -0.013 0.000 0.200 944 Q C 2.023 177.942 176.000 -0.135 0.000 0.978 944 Q CA 2.022 57.781 55.803 -0.073 0.000 0.833 944 Q CB -0.742 27.978 28.738 -0.030 0.000 0.895 944 Q HN 0.371 nan 8.270 nan 0.000 0.427 945 G N 0.075 108.720 108.800 -0.258 0.000 2.422 945 G HA2 -0.205 3.747 3.960 -0.013 0.000 0.218 945 G HA3 -0.205 3.747 3.960 -0.013 0.000 0.218 945 G C 1.287 175.741 174.900 -0.744 0.000 1.146 945 G CA 0.815 45.550 45.100 -0.607 0.000 0.769 945 G HN 0.379 nan 8.290 nan 0.000 0.547 946 L N 1.583 122.492 121.223 -0.524 0.000 2.395 946 L HA -0.006 4.327 4.340 -0.013 0.000 0.218 946 L C 3.091 179.942 176.870 -0.032 0.000 1.130 946 L CA 1.034 55.736 54.840 -0.231 0.000 0.826 946 L CB -0.068 41.879 42.059 -0.186 0.000 0.941 946 L HN 0.392 nan 8.230 nan 0.000 0.451 947 S N -1.169 114.489 115.700 -0.070 0.000 2.447 947 S HA -0.122 4.340 4.470 -0.013 0.000 0.233 947 S C 1.728 176.270 174.600 -0.096 0.000 1.006 947 S CA 0.580 58.765 58.200 -0.026 0.000 0.957 947 S CB -0.157 63.027 63.200 -0.026 0.000 0.773 947 S HN 0.349 nan 8.310 nan 0.000 0.507 948 E N 1.859 121.991 120.200 -0.112 0.000 2.150 948 E HA 0.058 4.400 4.350 -0.013 0.000 0.193 948 E C 2.063 178.506 176.600 -0.262 0.000 0.985 948 E CA 0.644 56.959 56.400 -0.142 0.000 0.814 948 E CB -0.545 29.124 29.700 -0.051 0.000 0.752 948 E HN 0.573 nan 8.360 nan 0.000 0.466 949 L N 0.755 121.824 121.223 -0.257 0.000 1.989 949 L HA -0.166 4.166 4.340 -0.013 0.000 0.211 949 L C -0.415 176.291 176.870 -0.272 0.000 1.071 949 L CA 1.558 56.242 54.840 -0.261 0.000 0.749 949 L CB -1.963 40.008 42.059 -0.147 0.000 0.890 949 L HN 0.113 nan 8.230 nan 0.000 0.431 950 P HA -0.136 nan 4.420 nan 0.000 0.217 950 P C 1.467 178.629 177.300 -0.230 0.000 1.150 950 P CA 1.696 64.626 63.100 -0.283 0.000 0.832 950 P CB -0.020 31.463 31.700 -0.361 0.000 0.787 951 A N -0.802 121.820 122.820 -0.330 0.000 1.933 951 A HA -0.166 4.147 4.320 -0.013 0.000 0.218 951 A C 2.173 179.523 177.584 -0.389 0.000 1.175 951 A CA 1.445 53.187 52.037 -0.493 0.000 0.628 951 A CB -1.589 16.836 19.000 -0.958 0.000 0.814 951 A HN 0.126 nan 8.150 nan 0.000 0.444 952 I N -1.637 118.764 120.570 -0.283 0.000 2.233 952 I HA -0.220 3.942 4.170 -0.013 0.000 0.243 952 I C 2.489 178.625 176.117 0.032 0.000 1.093 952 I CA 1.459 62.670 61.300 -0.148 0.000 1.380 952 I CB -0.535 37.319 38.000 -0.244 0.000 1.067 952 I HN 0.551 nan 8.210 nan 0.000 0.413 953 H N 1.150 120.134 119.070 -0.142 0.000 2.319 953 H HA -0.239 4.312 4.556 -0.008 0.000 0.297 953 H C 1.553 176.831 175.328 -0.084 0.000 1.097 953 H CA 2.102 58.076 56.048 -0.123 0.000 1.285 953 H CB 0.134 29.787 29.762 -0.182 0.000 1.368 953 H HN 0.300 nan 8.280 nan 0.000 0.495 954 D N 0.700 120.932 120.400 -0.279 0.000 2.144 954 D HA -0.135 4.497 4.640 -0.013 0.000 0.200 954 D C 2.417 178.576 176.300 -0.234 0.000 0.978 954 D CA 0.808 54.624 54.000 -0.308 0.000 0.833 954 D CB -0.399 40.260 40.800 -0.235 0.000 0.961 954 D HN 0.362 nan 8.370 nan 0.000 0.470 955 L N 0.633 121.729 121.223 -0.211 0.000 2.017 955 L HA -0.169 4.163 4.340 -0.013 0.000 0.208 955 L C 2.059 178.724 176.870 -0.342 0.000 1.073 955 L CA 1.879 56.546 54.840 -0.287 0.000 0.745 955 L CB -0.618 41.224 42.059 -0.361 0.000 0.894 955 L HN 0.106 nan 8.230 nan 0.000 0.432 956 H N -0.843 118.184 119.070 -0.073 0.000 2.436 956 H HA -0.035 4.517 4.556 -0.007 0.000 0.294 956 H C 2.197 177.505 175.328 -0.034 0.000 1.048 956 H CA 1.384 57.450 56.048 0.030 0.000 1.353 956 H CB 0.084 29.973 29.762 0.211 0.000 1.414 956 H HN 0.580 nan 8.280 nan 0.000 0.536 957 Q N 0.078 119.840 119.800 -0.062 0.000 2.096 957 Q HA -0.109 4.223 4.340 -0.013 0.000 0.204 957 Q C 2.539 178.480 176.000 -0.098 0.000 0.982 957 Q CA 1.279 57.005 55.803 -0.127 0.000 0.850 957 Q CB -0.137 28.421 28.738 -0.299 0.000 0.901 957 Q HN 0.464 nan 8.270 nan 0.000 0.422 958 G N 0.688 109.411 108.800 -0.128 0.000 2.404 958 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.215 958 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.215 958 G C 1.388 176.218 174.900 -0.116 0.000 1.174 958 G CA 0.562 45.590 45.100 -0.121 0.000 0.780 958 G HN 0.235 nan 8.290 nan 0.000 0.537 959 I N 0.096 120.579 120.570 -0.144 0.000 2.127 959 I HA -0.182 3.981 4.170 -0.013 0.000 0.241 959 I C 2.621 178.686 176.117 -0.087 0.000 1.075 959 I CA 0.796 61.994 61.300 -0.170 0.000 1.334 959 I CB -0.226 37.653 38.000 -0.203 0.000 1.040 959 I HN 0.182 nan 8.210 nan 0.000 0.405 960 L N 1.518 122.736 121.223 -0.009 0.000 1.990 960 L HA -0.260 4.073 4.340 -0.013 0.000 0.213 960 L C 2.735 179.599 176.870 -0.010 0.000 1.072 960 L CA 2.795 57.646 54.840 0.018 0.000 0.755 960 L CB -1.325 40.764 42.059 0.051 0.000 0.889 960 L HN 0.368 nan 8.230 nan 0.000 0.432 961 E N -0.449 119.734 120.200 -0.028 0.000 2.085 961 E HA -0.216 4.127 4.350 -0.013 0.000 0.194 961 E C 2.105 178.688 176.600 -0.028 0.000 0.994 961 E CA 2.052 58.435 56.400 -0.028 0.000 0.801 961 E CB -1.402 28.274 29.700 -0.040 0.000 0.743 961 E HN 0.747 nan 8.360 nan 0.000 0.453 962 E N 0.410 120.582 120.200 -0.047 0.000 2.072 962 E HA 0.102 4.444 4.350 -0.013 0.000 0.190 962 E C 2.219 178.803 176.600 -0.027 0.000 0.982 962 E CA 1.014 57.386 56.400 -0.046 0.000 0.803 962 E CB -0.582 29.070 29.700 -0.081 0.000 0.755 962 E HN 0.556 nan 8.360 nan 0.000 0.453 963 L N 0.051 121.250 121.223 -0.040 0.000 2.027 963 L HA -0.087 4.245 4.340 -0.013 0.000 0.206 963 L C 3.291 180.168 176.870 0.012 0.000 1.074 963 L CA 1.867 56.696 54.840 -0.017 0.000 0.745 963 L CB -0.713 41.329 42.059 -0.029 0.000 0.898 963 L HN 0.575 nan 8.230 nan 0.000 0.433 964 E N 0.548 120.753 120.200 0.009 0.000 2.070 964 E HA -0.310 4.032 4.350 -0.013 0.000 0.197 964 E C 2.132 178.750 176.600 0.030 0.000 1.004 964 E CA 2.046 58.456 56.400 0.017 0.000 0.805 964 E CB -1.194 28.514 29.700 0.013 0.000 0.744 964 E HN 0.658 nan 8.360 nan 0.000 0.451 965 E N 0.753 120.970 120.200 0.029 0.000 2.072 965 E HA -0.143 4.199 4.350 -0.013 0.000 0.191 965 E C 2.224 178.867 176.600 0.071 0.000 0.985 965 E CA 1.234 57.657 56.400 0.039 0.000 0.801 965 E CB -0.503 29.210 29.700 0.022 0.000 0.750 965 E HN 0.610 nan 8.360 nan 0.000 0.452 966 R N -0.892 119.661 120.500 0.089 0.000 2.115 966 R HA 0.113 4.446 4.340 -0.013 0.000 0.230 966 R C 2.415 178.888 176.300 0.289 0.000 1.111 966 R CA 1.157 57.355 56.100 0.162 0.000 0.976 966 R CB -0.240 30.158 30.300 0.164 0.000 0.870 966 R HN 0.356 nan 8.270 nan 0.000 0.445 967 L N -0.179 121.162 121.223 0.197 0.000 2.492 967 L HA 0.001 4.333 4.340 -0.013 0.000 0.223 967 L C 1.914 178.873 176.870 0.149 0.000 1.132 967 L CA 0.682 55.616 54.840 0.157 0.000 0.850 967 L CB 0.203 42.249 42.059 -0.023 0.000 0.966 967 L HN 0.045 nan 8.230 nan 0.000 0.454 968 S N -0.266 115.509 115.700 0.125 0.000 2.425 968 S HA 0.036 4.498 4.470 -0.013 0.000 0.225 968 S C 1.002 175.676 174.600 0.124 0.000 1.024 968 S CA 0.675 58.934 58.200 0.098 0.000 0.951 968 S CB -0.025 63.214 63.200 0.065 0.000 0.796 968 S HN 0.411 nan 8.310 nan 0.000 0.498 969 N N 0.612 119.400 118.700 0.147 0.000 2.546 969 N HA 0.133 4.866 4.740 -0.013 0.000 0.286 969 N C 0.153 175.765 175.510 0.170 0.000 1.259 969 N CA -0.160 52.964 53.050 0.123 0.000 0.939 969 N CB 0.006 38.536 38.487 0.071 0.000 1.243 969 N HN 0.495 nan 8.380 nan 0.000 0.511 970 W N 1.404 122.721 121.300 0.028 0.000 2.467 970 W HA -0.126 4.525 4.660 -0.016 0.000 0.275 970 W C 1.193 177.733 176.519 0.035 0.000 1.239 970 W CA 1.552 58.919 57.345 0.037 0.000 1.266 970 W CB 0.411 29.897 29.460 0.045 0.000 1.112 970 W HN 0.289 nan 8.180 nan 0.000 0.576 971 E N 0.157 120.446 120.200 0.148 0.000 2.445 971 E HA 0.179 4.521 4.350 -0.013 0.000 0.189 971 E C 1.366 177.960 176.600 -0.011 0.000 1.069 971 E CA 1.150 57.586 56.400 0.061 0.000 0.871 971 E CB -0.545 29.210 29.700 0.092 0.000 0.991 971 E HN 0.441 nan 8.360 nan 0.000 0.481 972 S N -1.001 114.672 115.700 -0.045 0.000 3.039 972 S HA 0.307 4.769 4.470 -0.013 0.000 0.251 972 S C 1.082 175.617 174.600 -0.109 0.000 1.064 972 S CA 0.376 58.543 58.200 -0.054 0.000 0.822 972 S CB 0.762 63.950 63.200 -0.020 0.000 0.802 972 S HN 0.207 nan 8.310 nan 0.000 0.519 973 Q N 2.082 121.789 119.800 -0.155 0.000 2.292 973 Q HA 0.488 4.820 4.340 -0.013 0.000 0.270 973 Q C -1.578 174.137 176.000 -0.476 0.000 1.024 973 Q CA -0.866 54.803 55.803 -0.223 0.000 0.768 973 Q CB 1.642 30.307 28.738 -0.122 0.000 1.250 973 Q HN 0.663 nan 8.270 nan 0.000 0.447 974 Q N -0.450 118.917 119.800 -0.722 0.000 2.824 974 Q HA 0.473 4.805 4.340 -0.013 0.000 0.371 974 Q C -0.472 174.973 176.000 -0.925 0.000 1.071 974 Q CA -0.526 54.309 55.803 -1.614 0.000 1.064 974 Q CB 0.078 27.891 28.738 -1.543 0.000 1.332 974 Q HN 0.513 nan 8.270 nan 0.000 0.445 975 K N 0.048 120.176 120.400 -0.453 0.000 2.397 975 K HA 0.632 4.944 4.320 -0.013 0.000 0.253 975 K C 0.323 177.036 176.600 0.188 0.000 0.932 975 K CA -0.112 56.168 56.287 -0.011 0.000 0.795 975 K CB 1.803 34.289 32.500 -0.023 0.000 1.159 975 K HN 0.306 nan 8.250 nan 0.000 0.424 976 V N -2.491 117.580 119.914 0.263 0.000 3.229 976 V HA 0.339 4.451 4.120 -0.013 0.000 0.239 976 V C 2.198 178.377 176.094 0.141 0.000 1.390 976 V CA 1.078 63.483 62.300 0.175 0.000 1.231 976 V CB -0.019 31.882 31.823 0.131 0.000 1.025 976 V HN 0.970 nan 8.190 nan 0.000 0.461 977 A N 2.897 125.828 122.820 0.185 0.000 1.903 977 A HA -0.333 3.979 4.320 -0.013 0.000 0.219 977 A C 2.008 179.731 177.584 0.232 0.000 1.191 977 A CA 2.620 54.797 52.037 0.234 0.000 0.638 977 A CB -1.195 17.918 19.000 0.189 0.000 0.823 977 A HN 0.865 nan 8.150 nan 0.000 0.451 978 D N -0.072 120.405 120.400 0.129 0.000 2.315 978 D HA -0.122 4.510 4.640 -0.013 0.000 0.211 978 D C 1.665 177.988 176.300 0.038 0.000 0.977 978 D CA 1.518 55.564 54.000 0.077 0.000 0.894 978 D CB -0.535 40.294 40.800 0.049 0.000 0.910 978 D HN 0.295 nan 8.370 nan 0.000 0.490 979 V N 0.155 120.059 119.914 -0.017 0.000 2.407 979 V HA -0.221 3.891 4.120 -0.013 0.000 0.248 979 V C 2.161 178.129 176.094 -0.211 0.000 1.055 979 V CA 1.406 63.604 62.300 -0.170 0.000 1.049 979 V CB -0.732 30.897 31.823 -0.323 0.000 0.662 979 V HN 0.094 nan 8.190 nan 0.000 0.455 980 F N -0.438 119.489 119.950 -0.038 0.000 2.128 980 F HA -0.026 4.496 4.527 -0.008 0.000 0.295 980 F C 2.160 177.967 175.800 0.012 0.000 1.100 980 F CA 1.147 59.139 58.000 -0.012 0.000 1.260 980 F CB -0.688 38.192 39.000 -0.200 0.000 1.009 980 F HN 0.007 nan 8.300 nan 0.000 0.476 981 L N 0.073 121.389 121.223 0.155 0.000 2.043 981 L HA -0.274 4.058 4.340 -0.013 0.000 0.212 981 L C 2.686 179.597 176.870 0.069 0.000 1.075 981 L CA 1.294 56.182 54.840 0.080 0.000 0.752 981 L CB -1.109 40.984 42.059 0.055 0.000 0.891 981 L HN 0.188 nan 8.230 nan 0.000 0.432 982 A N -0.105 122.746 122.820 0.052 0.000 2.070 982 A HA -0.121 4.191 4.320 -0.013 0.000 0.220 982 A C 1.697 179.305 177.584 0.040 0.000 1.159 982 A CA 1.044 53.097 52.037 0.028 0.000 0.656 982 A CB -0.326 18.673 19.000 -0.002 0.000 0.800 982 A HN 0.366 nan 8.150 nan 0.000 0.453 983 R N -0.470 120.082 120.500 0.087 0.000 3.335 983 R HA 0.238 4.570 4.340 -0.013 0.000 0.337 983 R C 0.850 177.296 176.300 0.243 0.000 1.283 983 R CA -0.037 56.133 56.100 0.117 0.000 1.246 983 R CB 0.180 30.518 30.300 0.064 0.000 1.464 983 R HN 0.659 nan 8.270 nan 0.000 0.607 984 E N 1.217 121.511 120.200 0.156 0.000 2.047 984 E HA -0.263 4.079 4.350 -0.013 0.000 0.191 984 E C 1.683 178.367 176.600 0.140 0.000 0.987 984 E CA 1.100 57.592 56.400 0.153 0.000 0.799 984 E CB 0.311 30.057 29.700 0.077 0.000 0.752 984 E HN 0.423 nan 8.360 nan 0.000 0.449 985 Q N -0.102 119.743 119.800 0.074 0.000 2.181 985 Q HA -0.149 4.184 4.340 -0.013 0.000 0.205 985 Q C 1.979 177.992 176.000 0.022 0.000 0.980 985 Q CA 1.701 57.517 55.803 0.021 0.000 0.862 985 Q CB -0.282 28.461 28.738 0.008 0.000 0.905 985 Q HN 0.334 nan 8.270 nan 0.000 0.429 986 G N 0.079 108.920 108.800 0.067 0.000 2.433 986 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.216 986 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.216 986 G C 0.891 175.824 174.900 0.056 0.000 1.186 986 G CA 0.520 45.644 45.100 0.040 0.000 0.779 986 G HN 0.396 nan 8.290 nan 0.000 0.543 987 F N 1.412 121.458 119.950 0.160 0.000 2.641 987 F HA 0.081 4.600 4.527 -0.014 0.000 0.298 987 F C 2.065 177.977 175.800 0.187 0.000 1.146 987 F CA 0.622 58.772 58.000 0.250 0.000 1.464 987 F CB 0.196 39.298 39.000 0.171 0.000 1.101 987 F HN 0.083 nan 8.300 nan 0.000 0.585 988 D N -1.166 119.345 120.400 0.185 0.000 2.224 988 D HA -0.128 4.504 4.640 -0.013 0.000 0.205 988 D C 2.155 178.459 176.300 0.007 0.000 0.965 988 D CA 0.966 54.998 54.000 0.053 0.000 0.852 988 D CB -0.265 40.495 40.800 -0.067 0.000 0.947 988 D HN 0.345 nan 8.370 nan 0.000 0.494 989 H N 0.170 119.293 119.070 0.088 0.000 2.387 989 H HA -0.084 4.460 4.556 -0.019 0.000 0.299 989 H C 2.059 177.433 175.328 0.077 0.000 1.090 989 H CA 0.940 57.007 56.048 0.030 0.000 1.332 989 H CB -0.099 29.621 29.762 -0.070 0.000 1.386 989 H HN 0.353 nan 8.280 nan 0.000 0.516 990 H N 0.414 119.655 119.070 0.285 0.000 2.319 990 H HA -0.072 4.475 4.556 -0.014 0.000 0.299 990 H C 2.350 177.829 175.328 0.252 0.000 1.092 990 H CA 1.369 57.599 56.048 0.302 0.000 1.302 990 H CB -0.244 29.719 29.762 0.335 0.000 1.373 990 H HN 0.366 nan 8.280 nan 0.000 0.497 991 A N 0.184 123.190 122.820 0.309 0.000 1.902 991 A HA -0.169 4.144 4.320 -0.013 0.000 0.217 991 A C 2.679 180.367 177.584 0.173 0.000 1.181 991 A CA 2.220 54.373 52.037 0.194 0.000 0.623 991 A CB -0.912 18.171 19.000 0.138 0.000 0.818 991 A HN 0.411 nan 8.150 nan 0.000 0.443 992 T N -1.571 113.086 114.554 0.171 0.000 2.821 992 T HA -0.134 4.208 4.350 -0.013 0.000 0.267 992 T C 1.847 176.685 174.700 0.231 0.000 1.046 992 T CA 1.357 63.552 62.100 0.158 0.000 1.139 992 T CB -0.437 68.502 68.868 0.118 0.000 0.871 992 T HN 0.720 nan 8.240 nan 0.000 0.454 993 H N 0.451 119.630 119.070 0.181 0.000 2.326 993 H HA 0.014 4.563 4.556 -0.012 0.000 0.301 993 H C 2.338 177.885 175.328 0.365 0.000 1.081 993 H CA 1.251 57.449 56.048 0.249 0.000 1.334 993 H CB -0.204 29.705 29.762 0.245 0.000 1.385 993 H HN 0.288 nan 8.280 nan 0.000 0.504 994 I N 0.869 121.559 120.570 0.199 0.000 2.163 994 I HA -0.331 3.831 4.170 -0.013 0.000 0.243 994 I C 2.610 178.807 176.117 0.133 0.000 1.085 994 I CA 1.027 62.380 61.300 0.089 0.000 1.347 994 I CB -0.185 37.863 38.000 0.081 0.000 1.044 994 I HN 0.276 nan 8.210 nan 0.000 0.408 995 L N 0.187 121.495 121.223 0.142 0.000 2.127 995 L HA -0.238 4.094 4.340 -0.013 0.000 0.211 995 L C 2.291 179.250 176.870 0.149 0.000 1.089 995 L CA 1.487 56.403 54.840 0.126 0.000 0.757 995 L CB -0.456 41.667 42.059 0.107 0.000 0.899 995 L HN 0.496 nan 8.230 nan 0.000 0.434 996 Q N -2.097 117.820 119.800 0.194 0.000 2.217 996 Q HA 0.002 4.334 4.340 -0.013 0.000 0.217 996 Q C 1.787 177.992 176.000 0.342 0.000 0.844 996 Q CA -0.155 55.783 55.803 0.225 0.000 0.957 996 Q CB -0.231 28.619 28.738 0.187 0.000 1.127 996 Q HN 0.272 nan 8.270 nan 0.000 0.503 997 F N 3.587 123.615 119.950 0.130 0.000 2.024 997 F HA -0.315 4.204 4.527 -0.014 0.000 0.296 997 F C 1.517 177.265 175.800 -0.087 0.000 1.137 997 F CA 2.583 60.592 58.000 0.016 0.000 1.200 997 F CB -0.040 38.876 39.000 -0.139 0.000 0.954 997 F HN 0.076 nan 8.300 nan 0.000 0.497 998 D N -0.604 119.928 120.400 0.221 0.000 2.182 998 D HA -0.168 4.465 4.640 -0.013 0.000 0.201 998 D C 2.469 178.765 176.300 -0.006 0.000 0.986 998 D CA 1.134 55.187 54.000 0.088 0.000 0.847 998 D CB -0.599 40.281 40.800 0.134 0.000 0.942 998 D HN 0.112 nan 8.370 nan 0.000 0.467 999 R N 0.369 120.904 120.500 0.060 0.000 2.061 999 R HA -0.161 4.171 4.340 -0.013 0.000 0.230 999 R C 2.536 178.881 176.300 0.074 0.000 1.140 999 R CA 1.738 57.885 56.100 0.077 0.000 0.940 999 R CB -1.419 28.952 30.300 0.119 0.000 0.839 999 R HN 0.621 nan 8.270 nan 0.000 0.429 1000 Y N -0.434 119.860 120.300 -0.010 0.000 2.373 1000 Y HA 0.239 4.782 4.550 -0.011 0.000 0.293 1000 Y C 1.907 177.785 175.900 -0.037 0.000 1.129 1000 Y CA 1.331 59.420 58.100 -0.017 0.000 1.226 1000 Y CB -0.347 38.111 38.460 -0.002 0.000 1.000 1000 Y HN 0.138 nan 8.280 nan 0.000 0.549 1001 L N 0.462 121.290 121.223 -0.658 0.000 2.270 1001 L HA 0.114 4.446 4.340 -0.013 0.000 0.210 1001 L C 2.645 179.384 176.870 -0.219 0.000 1.104 1001 L CA 0.913 55.415 54.840 -0.563 0.000 0.804 1001 L CB -0.602 40.988 42.059 -0.781 0.000 0.937 1001 L HN 0.493 nan 8.230 nan 0.000 0.450 1002 G N -0.275 108.444 108.800 -0.135 0.000 2.394 1002 G HA2 -0.207 3.745 3.960 -0.013 0.000 0.215 1002 G HA3 -0.207 3.745 3.960 -0.013 0.000 0.215 1002 G C 1.485 176.370 174.900 -0.024 0.000 1.165 1002 G CA 0.135 45.205 45.100 -0.050 0.000 0.784 1002 G HN 0.117 nan 8.290 nan 0.000 0.535 1003 L N 0.014 121.231 121.223 -0.010 0.000 2.127 1003 L HA 0.042 4.374 4.340 -0.013 0.000 0.211 1003 L C 2.547 179.417 176.870 0.001 0.000 1.089 1003 L CA 1.034 55.884 54.840 0.016 0.000 0.757 1003 L CB -0.431 41.658 42.059 0.051 0.000 0.899 1003 L HN 0.225 nan 8.230 nan 0.000 0.434 1004 L N -1.189 120.029 121.223 -0.008 0.000 2.007 1004 L HA -0.148 4.184 4.340 -0.013 0.000 0.205 1004 L C 2.726 179.585 176.870 -0.017 0.000 1.073 1004 L CA 2.124 56.964 54.840 0.000 0.000 0.744 1004 L CB -0.960 41.119 42.059 0.033 0.000 0.898 1004 L HN 0.450 nan 8.230 nan 0.000 0.435 1005 S N -0.576 115.115 115.700 -0.015 0.000 2.382 1005 S HA -0.171 4.291 4.470 -0.013 0.000 0.228 1005 S C 2.076 176.652 174.600 -0.040 0.000 1.027 1005 S CA 1.247 59.438 58.200 -0.015 0.000 0.991 1005 S CB -1.238 61.960 63.200 -0.004 0.000 0.823 1005 S HN 0.586 nan 8.310 nan 0.000 0.469 1006 E N 2.456 122.634 120.200 -0.037 0.000 2.031 1006 E HA -0.148 4.194 4.350 -0.013 0.000 0.193 1006 E C 1.734 178.240 176.600 -0.157 0.000 0.994 1006 E CA 1.619 57.995 56.400 -0.040 0.000 0.800 1006 E CB -1.510 28.197 29.700 0.011 0.000 0.752 1006 E HN 0.737 nan 8.360 nan 0.000 0.447 1007 N N -0.849 117.743 118.700 -0.180 0.000 2.512 1007 N HA -0.016 4.717 4.740 -0.013 0.000 0.183 1007 N C 1.460 176.734 175.510 -0.393 0.000 1.073 1007 N CA 0.913 53.747 53.050 -0.360 0.000 0.911 1007 N CB -0.369 38.039 38.487 -0.132 0.000 0.964 1007 N HN 0.533 nan 8.380 nan 0.000 0.447 1008 C N -0.336 118.829 119.300 -0.224 0.000 2.467 1008 C HA 0.138 4.590 4.460 -0.013 0.000 0.279 1008 C C 2.161 177.060 174.990 -0.152 0.000 1.347 1008 C CA -0.004 58.928 59.018 -0.144 0.000 1.748 1008 C CB -0.959 26.747 27.740 -0.056 0.000 1.977 1008 C HN 0.478 nan 8.230 nan 0.000 0.501 1009 L N 0.748 121.865 121.223 -0.177 0.000 2.450 1009 L HA -0.115 4.217 4.340 -0.013 0.000 0.224 1009 L C 1.407 178.269 176.870 -0.013 0.000 1.149 1009 L CA 1.525 56.319 54.840 -0.077 0.000 0.816 1009 L CB -0.628 41.421 42.059 -0.017 0.000 0.932 1009 L HN 0.690 nan 8.230 nan 0.000 0.449 1010 H N -4.440 114.635 119.070 0.009 0.000 3.043 1010 H HA 0.305 4.854 4.556 -0.013 0.000 0.244 1010 H C -0.154 175.177 175.328 0.005 0.000 1.199 1010 H CA -0.431 55.621 56.048 0.007 0.000 0.956 1010 H CB -0.110 29.656 29.762 0.006 0.000 2.305 1010 H HN -0.026 nan 8.280 nan 0.000 0.665 1011 S N 1.242 116.924 115.700 -0.031 0.000 2.383 1011 S HA 0.318 4.781 4.470 -0.013 0.000 0.196 1011 S C -2.130 172.463 174.600 -0.011 0.000 1.364 1011 S CA -1.146 57.052 58.200 -0.003 0.000 1.212 1011 S CB 0.737 63.905 63.200 -0.053 0.000 1.171 1011 S HN 0.054 nan 8.310 nan 0.000 0.456 1012 P HA -0.157 nan 4.420 nan 0.000 0.216 1012 P C 1.586 178.887 177.300 0.002 0.000 1.154 1012 P CA 0.923 64.028 63.100 0.008 0.000 0.865 1012 P CB 0.164 31.873 31.700 0.016 0.000 0.789 1013 R N -0.484 120.017 120.500 0.001 0.000 2.073 1013 R HA -0.115 4.218 4.340 -0.013 0.000 0.234 1013 R C 2.138 178.427 176.300 -0.018 0.000 1.134 1013 R CA 1.380 57.477 56.100 -0.006 0.000 0.952 1013 R CB -1.563 28.734 30.300 -0.005 0.000 0.850 1013 R HN 0.091 nan 8.270 nan 0.000 0.433 1014 L N -0.038 121.168 121.223 -0.028 0.000 2.093 1014 L HA 0.097 4.429 4.340 -0.013 0.000 0.208 1014 L C 2.104 178.962 176.870 -0.021 0.000 1.085 1014 L CA 1.965 56.780 54.840 -0.041 0.000 0.755 1014 L CB -0.711 41.313 42.059 -0.058 0.000 0.904 1014 L HN 0.282 nan 8.230 nan 0.000 0.435 1015 A N -0.448 122.361 122.820 -0.017 0.000 1.902 1015 A HA -0.163 4.150 4.320 -0.013 0.000 0.217 1015 A C 2.453 180.049 177.584 0.019 0.000 1.181 1015 A CA 1.792 53.830 52.037 0.000 0.000 0.623 1015 A CB -1.168 17.828 19.000 -0.006 0.000 0.818 1015 A HN 0.530 nan 8.150 nan 0.000 0.443 1016 A N -0.291 122.537 122.820 0.014 0.000 1.940 1016 A HA 0.136 4.448 4.320 -0.013 0.000 0.219 1016 A C 2.466 180.070 177.584 0.032 0.000 1.176 1016 A CA 2.175 54.225 52.037 0.021 0.000 0.631 1016 A CB -0.889 18.118 19.000 0.012 0.000 0.814 1016 A HN 1.026 nan 8.150 nan 0.000 0.446 1017 A N -0.744 122.088 122.820 0.021 0.000 1.872 1017 A HA 0.081 4.393 4.320 -0.013 0.000 0.214 1017 A C 2.220 179.860 177.584 0.094 0.000 1.187 1017 A CA 1.592 53.644 52.037 0.024 0.000 0.614 1017 A CB -0.866 18.110 19.000 -0.041 0.000 0.826 1017 A HN 0.359 nan 8.150 nan 0.000 0.442 1018 V N 0.213 120.191 119.914 0.107 0.000 2.358 1018 V HA -0.253 3.859 4.120 -0.013 0.000 0.246 1018 V C 2.623 178.850 176.094 0.221 0.000 1.047 1018 V CA 2.096 64.529 62.300 0.221 0.000 1.035 1018 V CB -0.860 31.072 31.823 0.182 0.000 0.658 1018 V HN 0.490 nan 8.190 nan 0.000 0.452 1019 R N 0.285 120.858 120.500 0.121 0.000 2.103 1019 R HA -0.238 4.094 4.340 -0.013 0.000 0.234 1019 R C 2.565 178.918 176.300 0.088 0.000 1.132 1019 R CA 2.281 58.429 56.100 0.080 0.000 0.925 1019 R CB -0.915 29.413 30.300 0.047 0.000 0.842 1019 R HN 0.672 nan 8.270 nan 0.000 0.430 1020 E N 0.793 121.053 120.200 0.099 0.000 2.208 1020 E HA -0.260 4.082 4.350 -0.013 0.000 0.202 1020 E C 1.526 178.223 176.600 0.162 0.000 1.014 1020 E CA 1.854 58.316 56.400 0.104 0.000 0.819 1020 E CB -0.829 28.929 29.700 0.096 0.000 0.735 1020 E HN 0.457 nan 8.360 nan 0.000 0.469 1021 F N 0.985 120.983 119.950 0.079 0.000 2.147 1021 F HA 0.147 4.666 4.527 -0.012 0.000 0.291 1021 F C 2.204 178.047 175.800 0.073 0.000 1.093 1021 F CA 1.576 59.643 58.000 0.111 0.000 1.263 1021 F CB -0.089 39.049 39.000 0.231 0.000 1.036 1021 F HN 0.203 nan 8.300 nan 0.000 0.481 1022 E N 0.193 120.293 120.200 -0.167 0.000 2.393 1022 E HA -0.302 4.041 4.350 -0.013 0.000 0.201 1022 E C 2.057 178.533 176.600 -0.207 0.000 1.025 1022 E CA 0.999 57.242 56.400 -0.263 0.000 0.856 1022 E CB -0.299 29.369 29.700 -0.053 0.000 0.771 1022 E HN 0.627 nan 8.360 nan 0.000 0.526 1023 Q N 0.743 120.462 119.800 -0.137 0.000 2.079 1023 Q HA -0.131 4.202 4.340 -0.013 0.000 0.200 1023 Q C 0.425 176.351 176.000 -0.124 0.000 0.974 1023 Q CA 1.275 57.024 55.803 -0.089 0.000 0.840 1023 Q CB 0.139 28.857 28.738 -0.033 0.000 0.898 1023 Q HN 0.258 nan 8.270 nan 0.000 0.430 1032 A N 2.109 124.995 122.820 0.109 0.000 1.873 1032 A HA 0.216 4.529 4.320 -0.013 0.000 0.218 1032 A C 2.745 180.331 177.584 0.003 0.000 1.193 1032 A CA 3.371 55.486 52.037 0.130 0.000 0.629 1032 A CB -1.284 17.820 19.000 0.174 0.000 0.826 1032 A HN 1.944 nan 8.150 nan 0.000 0.447 1033 K N -0.867 119.527 120.400 -0.010 0.000 2.160 1033 K HA -0.236 4.077 4.320 -0.013 0.000 0.206 1033 K C 2.052 178.717 176.600 0.109 0.000 1.047 1033 K CA 2.028 58.298 56.287 -0.028 0.000 0.930 1033 K CB -1.162 31.332 32.500 -0.011 0.000 0.720 1033 K HN 0.856 nan 8.250 nan 0.000 0.450 1034 H N -0.511 118.591 119.070 0.054 0.000 2.372 1034 H HA 0.117 4.666 4.556 -0.012 0.000 0.301 1034 H C 2.244 177.620 175.328 0.081 0.000 1.065 1034 H CA 1.156 57.247 56.048 0.071 0.000 1.364 1034 H CB 0.321 30.105 29.762 0.036 0.000 1.406 1034 H HN 0.425 nan 8.280 nan 0.000 0.521 1035 R N 0.060 120.612 120.500 0.086 0.000 2.285 1035 R HA -0.013 4.319 4.340 -0.013 0.000 0.213 1035 R C 1.822 178.160 176.300 0.063 0.000 1.068 1035 R CA 0.332 56.472 56.100 0.067 0.000 1.004 1035 R CB 0.188 30.539 30.300 0.086 0.000 0.873 1035 R HN 0.266 nan 8.270 nan 0.000 0.467 1036 L N -0.403 120.864 121.223 0.074 0.000 2.554 1036 L HA 0.075 4.407 4.340 -0.013 0.000 0.225 1036 L C 1.578 178.695 176.870 0.412 0.000 1.104 1036 L CA 0.085 55.041 54.840 0.194 0.000 0.866 1036 L CB 0.204 42.304 42.059 0.069 0.000 1.047 1036 L HN 0.133 nan 8.230 nan 0.000 0.468 1037 L N -0.623 120.757 121.223 0.262 0.000 2.131 1037 L HA -0.197 4.135 4.340 -0.013 0.000 0.210 1037 L C 2.580 179.496 176.870 0.077 0.000 1.092 1037 L CA 1.183 56.081 54.840 0.097 0.000 0.759 1037 L CB -0.452 41.555 42.059 -0.088 0.000 0.903 1037 L HN 0.215 nan 8.230 nan 0.000 0.435 1038 R N -0.578 119.964 120.500 0.069 0.000 2.159 1038 R HA -0.144 4.188 4.340 -0.013 0.000 0.237 1038 R C 2.206 178.637 176.300 0.218 0.000 1.131 1038 R CA 1.090 57.250 56.100 0.100 0.000 0.982 1038 R CB -0.337 30.012 30.300 0.083 0.000 0.868 1038 R HN 0.198 nan 8.270 nan 0.000 0.453 1039 V N -0.132 119.945 119.914 0.272 0.000 2.244 1039 V HA -0.208 3.904 4.120 -0.013 0.000 0.244 1039 V C 2.152 178.467 176.094 0.369 0.000 1.042 1039 V CA 1.716 64.245 62.300 0.380 0.000 1.006 1039 V CB -0.255 31.785 31.823 0.362 0.000 0.641 1039 V HN 0.123 nan 8.190 nan 0.000 0.446 1040 V N 0.226 120.302 119.914 0.270 0.000 2.759 1040 V HA -0.279 3.833 4.120 -0.013 0.000 0.256 1040 V C 2.358 178.436 176.094 -0.026 0.000 1.080 1040 V CA 2.035 64.400 62.300 0.107 0.000 1.101 1040 V CB -0.836 30.959 31.823 -0.048 0.000 0.698 1040 V HN 0.684 nan 8.190 nan 0.000 0.477 1041 Q N 0.599 120.431 119.800 0.052 0.000 2.167 1041 Q HA -0.262 4.071 4.340 -0.013 0.000 0.202 1041 Q C 2.349 178.266 176.000 -0.138 0.000 0.970 1041 Q CA 1.476 57.330 55.803 0.085 0.000 0.855 1041 Q CB -0.095 28.677 28.738 0.056 0.000 0.911 1041 Q HN 0.460 nan 8.270 nan 0.000 0.438 1042 R N 0.658 120.950 120.500 -0.347 0.000 2.139 1042 R HA -0.109 4.223 4.340 -0.013 0.000 0.243 1042 R C 2.092 177.898 176.300 -0.824 0.000 1.145 1042 R CA 1.453 57.097 56.100 -0.760 0.000 0.976 1042 R CB -0.611 28.858 30.300 -1.385 0.000 0.866 1042 R HN 0.411 nan 8.270 nan 0.000 0.449 1043 L N -0.930 119.926 121.223 -0.613 0.000 2.046 1043 L HA -0.147 4.186 4.340 -0.013 0.000 0.208 1043 L C 1.945 178.517 176.870 -0.497 0.000 1.077 1043 L CA 1.298 55.816 54.840 -0.537 0.000 0.747 1043 L CB -0.483 41.210 42.059 -0.610 0.000 0.896 1043 L HN 0.135 nan 8.230 nan 0.000 0.432 1044 F N -0.127 119.683 119.950 -0.234 0.000 2.325 1044 F HA -0.127 4.394 4.527 -0.010 0.000 0.299 1044 F C 2.663 178.268 175.800 -0.325 0.000 1.090 1044 F CA 0.762 58.621 58.000 -0.234 0.000 1.392 1044 F CB -0.613 38.260 39.000 -0.213 0.000 1.053 1044 F HN 0.061 nan 8.300 nan 0.000 0.521 1045 Q N -0.934 118.739 119.800 -0.212 0.000 2.079 1045 Q HA -0.187 4.146 4.340 -0.013 0.000 0.200 1045 Q C 2.039 177.921 176.000 -0.196 0.000 0.974 1045 Q CA 1.483 57.133 55.803 -0.255 0.000 0.840 1045 Q CB -0.366 28.189 28.738 -0.305 0.000 0.898 1045 Q HN 0.372 nan 8.270 nan 0.000 0.430 1046 Y N 1.227 121.403 120.300 -0.208 0.000 2.128 1046 Y HA -0.247 4.296 4.550 -0.011 0.000 0.284 1046 Y C 2.295 178.014 175.900 -0.302 0.000 1.154 1046 Y CA 1.145 59.087 58.100 -0.264 0.000 1.149 1046 Y CB -0.677 37.592 38.460 -0.319 0.000 0.976 1046 Y HN 0.175 nan 8.280 nan 0.000 0.505 1047 Q N -0.352 119.390 119.800 -0.098 0.000 2.045 1047 Q HA -0.197 4.135 4.340 -0.013 0.000 0.206 1047 Q C 2.459 178.386 176.000 -0.122 0.000 0.991 1047 Q CA 2.668 58.411 55.803 -0.100 0.000 0.851 1047 Q CB -0.581 28.150 28.738 -0.011 0.000 0.911 1047 Q HN 0.528 nan 8.270 nan 0.000 0.418 1048 V N -1.661 118.111 119.914 -0.236 0.000 2.358 1048 V HA -0.206 3.906 4.120 -0.013 0.000 0.246 1048 V C 2.063 177.936 176.094 -0.369 0.000 1.047 1048 V CA 1.449 63.501 62.300 -0.413 0.000 1.035 1048 V CB -0.725 30.612 31.823 -0.811 0.000 0.658 1048 V HN 0.243 nan 8.190 nan 0.000 0.452 1049 L N -0.445 120.633 121.223 -0.241 0.000 2.017 1049 L HA -0.070 4.262 4.340 -0.013 0.000 0.208 1049 L C 2.670 179.526 176.870 -0.022 0.000 1.073 1049 L CA 1.901 56.691 54.840 -0.083 0.000 0.745 1049 L CB -0.460 41.588 42.059 -0.019 0.000 0.894 1049 L HN 0.284 nan 8.230 nan 0.000 0.432 1050 L N -1.271 119.904 121.223 -0.081 0.000 2.201 1050 L HA -0.163 4.169 4.340 -0.013 0.000 0.212 1050 L C 2.431 179.307 176.870 0.009 0.000 1.105 1050 L CA 1.078 55.879 54.840 -0.064 0.000 0.775 1050 L CB -0.613 41.302 42.059 -0.240 0.000 0.913 1050 L HN 0.260 nan 8.230 nan 0.000 0.440 1051 T N -1.346 113.191 114.554 -0.029 0.000 2.857 1051 T HA -0.149 4.193 4.350 -0.013 0.000 0.266 1051 T C 1.282 176.007 174.700 0.041 0.000 1.048 1051 T CA 1.342 63.435 62.100 -0.010 0.000 1.139 1051 T CB -0.151 68.708 68.868 -0.015 0.000 0.874 1051 T HN 0.301 nan 8.240 nan 0.000 0.455 1052 D N -0.243 120.201 120.400 0.074 0.000 2.224 1052 D HA -0.010 4.623 4.640 -0.013 0.000 0.205 1052 D C 1.497 177.885 176.300 0.146 0.000 0.965 1052 D CA 0.428 54.503 54.000 0.124 0.000 0.852 1052 D CB -0.088 40.823 40.800 0.184 0.000 0.947 1052 D HN 0.361 nan 8.370 nan 0.000 0.494 1053 Y N 0.648 120.960 120.300 0.019 0.000 2.220 1053 Y HA -0.064 4.479 4.550 -0.012 0.000 0.291 1053 Y C 1.877 177.799 175.900 0.037 0.000 1.129 1053 Y CA 0.870 58.992 58.100 0.037 0.000 1.161 1053 Y CB -0.294 38.183 38.460 0.027 0.000 0.997 1053 Y HN -0.031 nan 8.280 nan 0.000 0.522 1054 L N 0.791 122.022 121.223 0.012 0.000 2.093 1054 L HA -0.215 4.117 4.340 -0.013 0.000 0.208 1054 L C 1.730 178.594 176.870 -0.010 0.000 1.085 1054 L CA 1.898 56.675 54.840 -0.104 0.000 0.755 1054 L CB -0.762 41.188 42.059 -0.182 0.000 0.904 1054 L HN 0.161 nan 8.230 nan 0.000 0.435 1055 N N 0.216 118.929 118.700 0.022 0.000 2.443 1055 N HA -0.127 4.606 4.740 -0.013 0.000 0.184 1055 N C 0.930 176.461 175.510 0.035 0.000 1.037 1055 N CA 1.002 54.083 53.050 0.051 0.000 0.896 1055 N CB -0.445 38.070 38.487 0.046 0.000 0.959 1055 N HN 0.529 nan 8.380 nan 0.000 0.442 1056 N N 0.014 118.710 118.700 -0.006 0.000 2.205 1056 N HA 0.135 4.867 4.740 -0.013 0.000 0.201 1056 N C 0.050 175.529 175.510 -0.051 0.000 1.128 1056 N CA -0.008 53.031 53.050 -0.019 0.000 0.867 1056 N CB 1.249 39.730 38.487 -0.011 0.000 0.996 1056 N HN 0.188 nan 8.380 nan 0.000 0.503 1057 L N 0.477 121.667 121.223 -0.054 0.000 2.399 1057 L HA 0.288 4.620 4.340 -0.013 0.000 0.265 1057 L C 0.600 177.494 176.870 0.040 0.000 1.089 1057 L CA -0.731 54.091 54.840 -0.031 0.000 0.802 1057 L CB 1.587 43.626 42.059 -0.033 0.000 1.180 1057 L HN 0.008 nan 8.230 nan 0.000 0.454 1058 C N 3.479 122.776 119.300 -0.004 0.000 2.627 1058 C HA 0.192 4.645 4.460 -0.013 0.000 0.404 1058 C C -1.010 173.871 174.990 -0.183 0.000 1.340 1058 C CA -1.206 57.772 59.018 -0.067 0.000 1.758 1058 C CB -0.017 27.687 27.740 -0.059 0.000 2.501 1058 C HN 0.567 nan 8.230 nan 0.000 0.588 1059 P HA -0.008 nan 4.420 nan 0.000 0.234 1059 P C 0.065 176.990 177.300 -0.625 0.000 1.162 1059 P CA 1.402 63.930 63.100 -0.954 0.000 0.759 1059 P CB -0.071 31.244 31.700 -0.643 0.000 0.813 1060 D N -1.301 118.926 120.400 -0.289 0.000 2.788 1060 D HA 0.235 4.867 4.640 -0.013 0.000 0.289 1060 D C 0.602 176.860 176.300 -0.070 0.000 1.340 1060 D CA 0.163 54.073 54.000 -0.151 0.000 0.831 1060 D CB 0.310 41.040 40.800 -0.116 0.000 1.103 1060 D HN 0.109 nan 8.370 nan 0.000 0.476 1061 S N -0.013 115.671 115.700 -0.027 0.000 2.532 1061 S HA 0.605 5.067 4.470 -0.013 0.000 0.301 1061 S C 1.207 175.848 174.600 0.068 0.000 1.083 1061 S CA -0.528 57.686 58.200 0.023 0.000 1.025 1061 S CB 1.672 64.892 63.200 0.034 0.000 1.056 1061 S HN 0.003 nan 8.310 nan 0.000 0.494 1062 A N 0.734 123.579 122.820 0.043 0.000 2.070 1062 A HA -0.005 4.308 4.320 -0.013 0.000 0.220 1062 A C 1.813 179.441 177.584 0.073 0.000 1.159 1062 A CA 2.281 54.347 52.037 0.049 0.000 0.656 1062 A CB -0.336 18.678 19.000 0.025 0.000 0.800 1062 A HN 0.847 nan 8.150 nan 0.000 0.453 1063 E N -1.538 118.712 120.200 0.084 0.000 2.122 1063 E HA -0.095 4.248 4.350 -0.013 0.000 0.190 1063 E C 1.638 178.320 176.600 0.136 0.000 0.977 1063 E CA 0.941 57.411 56.400 0.116 0.000 0.820 1063 E CB -0.464 29.301 29.700 0.109 0.000 0.770 1063 E HN 0.676 nan 8.360 nan 0.000 0.462 1064 Y N 0.746 121.049 120.300 0.004 0.000 2.224 1064 Y HA -0.181 4.361 4.550 -0.013 0.000 0.289 1064 Y C 1.502 177.409 175.900 0.010 0.000 1.146 1064 Y CA 2.070 60.165 58.100 -0.008 0.000 1.182 1064 Y CB -0.039 38.404 38.460 -0.029 0.000 0.983 1064 Y HN 0.070 nan 8.280 nan 0.000 0.524 1065 D N -0.181 120.335 120.400 0.195 0.000 2.084 1065 D HA -0.180 4.452 4.640 -0.013 0.000 0.194 1065 D C 1.779 178.096 176.300 0.028 0.000 0.990 1065 D CA 1.560 55.626 54.000 0.110 0.000 0.826 1065 D CB -0.381 40.482 40.800 0.105 0.000 0.971 1065 D HN 0.307 nan 8.370 nan 0.000 0.453 1066 N N -0.329 118.398 118.700 0.045 0.000 2.149 1066 N HA -0.099 4.633 4.740 -0.013 0.000 0.188 1066 N C 1.716 177.233 175.510 0.013 0.000 1.019 1066 N CA 1.119 54.192 53.050 0.038 0.000 0.857 1066 N CB -0.638 37.892 38.487 0.071 0.000 0.997 1066 N HN 0.171 nan 8.380 nan 0.000 0.426 1067 T N 1.193 115.752 114.554 0.008 0.000 2.746 1067 T HA -0.115 4.228 4.350 -0.013 0.000 0.267 1067 T C 1.892 176.512 174.700 -0.134 0.000 1.039 1067 T CA 1.045 63.128 62.100 -0.028 0.000 1.142 1067 T CB -0.169 68.728 68.868 0.049 0.000 0.866 1067 T HN 0.332 nan 8.240 nan 0.000 0.444 1068 Q N 0.158 119.852 119.800 -0.177 0.000 2.084 1068 Q HA -0.057 4.275 4.340 -0.013 0.000 0.202 1068 Q C 2.739 178.671 176.000 -0.112 0.000 0.978 1068 Q CA 1.436 57.137 55.803 -0.170 0.000 0.844 1068 Q CB -0.463 28.179 28.738 -0.161 0.000 0.898 1068 Q HN 0.606 nan 8.270 nan 0.000 0.426 1069 G N 0.427 109.180 108.800 -0.078 0.000 2.418 1069 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.217 1069 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.217 1069 G C 1.450 176.294 174.900 -0.092 0.000 1.158 1069 G CA 0.827 45.890 45.100 -0.061 0.000 0.771 1069 G HN 0.428 nan 8.290 nan 0.000 0.545 1070 A N 0.190 122.941 122.820 -0.115 0.000 1.969 1070 A HA 0.198 4.510 4.320 -0.013 0.000 0.218 1070 A C 2.384 179.790 177.584 -0.297 0.000 1.169 1070 A CA 0.971 52.886 52.037 -0.202 0.000 0.635 1070 A CB -0.282 18.577 19.000 -0.236 0.000 0.810 1070 A HN 0.360 nan 8.150 nan 0.000 0.445 1071 L N 0.070 121.153 121.223 -0.233 0.000 2.109 1071 L HA -0.128 4.205 4.340 -0.013 0.000 0.207 1071 L C 2.992 179.760 176.870 -0.170 0.000 1.086 1071 L CA 1.466 56.177 54.840 -0.215 0.000 0.760 1071 L CB -0.212 41.745 42.059 -0.169 0.000 0.910 1071 L HN 0.612 nan 8.230 nan 0.000 0.437 1072 S N -0.377 115.242 115.700 -0.136 0.000 2.414 1072 S HA -0.157 4.305 4.470 -0.013 0.000 0.227 1072 S C 1.960 176.492 174.600 -0.113 0.000 1.022 1072 S CA 0.531 58.669 58.200 -0.102 0.000 0.958 1072 S CB -0.520 62.638 63.200 -0.072 0.000 0.797 1072 S HN 0.387 nan 8.310 nan 0.000 0.493 1073 L N 0.761 121.898 121.223 -0.142 0.000 2.017 1073 L HA 0.055 4.387 4.340 -0.013 0.000 0.208 1073 L C 2.339 179.074 176.870 -0.225 0.000 1.073 1073 L CA 1.610 56.356 54.840 -0.155 0.000 0.745 1073 L CB -0.301 41.661 42.059 -0.163 0.000 0.894 1073 L HN 0.313 nan 8.230 nan 0.000 0.432 1074 I N -0.682 119.696 120.570 -0.320 0.000 2.439 1074 I HA -0.230 3.932 4.170 -0.013 0.000 0.251 1074 I C 2.679 178.672 176.117 -0.207 0.000 1.139 1074 I CA 1.167 62.255 61.300 -0.354 0.000 1.438 1074 I CB -0.256 37.496 38.000 -0.413 0.000 1.085 1074 I HN 0.418 nan 8.210 nan 0.000 0.427 1075 S N 0.604 116.213 115.700 -0.150 0.000 2.402 1075 S HA -0.182 4.280 4.470 -0.013 0.000 0.229 1075 S C 2.004 176.567 174.600 -0.061 0.000 1.021 1075 S CA 0.928 59.077 58.200 -0.086 0.000 0.974 1075 S CB -0.249 62.913 63.200 -0.063 0.000 0.800 1075 S HN 0.277 nan 8.310 nan 0.000 0.484 1076 K N 0.745 121.106 120.400 -0.064 0.000 2.097 1076 K HA 0.035 4.347 4.320 -0.013 0.000 0.206 1076 K C 1.991 178.581 176.600 -0.017 0.000 1.049 1076 K CA 1.464 57.732 56.287 -0.032 0.000 0.933 1076 K CB -0.386 32.097 32.500 -0.029 0.000 0.717 1076 K HN 0.345 nan 8.250 nan 0.000 0.442 1077 V N 0.595 120.489 119.914 -0.034 0.000 2.346 1077 V HA -0.212 3.900 4.120 -0.013 0.000 0.244 1077 V C 2.278 178.348 176.094 -0.039 0.000 1.037 1077 V CA 2.162 64.462 62.300 -0.000 0.000 1.029 1077 V CB -0.928 30.921 31.823 0.043 0.000 0.663 1077 V HN 0.520 nan 8.190 nan 0.000 0.454 1078 T N -2.377 112.109 114.554 -0.114 0.000 2.962 1078 T HA -0.198 4.144 4.350 -0.013 0.000 0.270 1078 T C 1.483 176.198 174.700 0.025 0.000 1.088 1078 T CA 1.405 63.420 62.100 -0.142 0.000 1.127 1078 T CB -0.466 68.265 68.868 -0.228 0.000 0.883 1078 T HN 0.358 nan 8.240 nan 0.000 0.493 1079 D N 1.984 122.395 120.400 0.019 0.000 2.123 1079 D HA -0.071 4.561 4.640 -0.013 0.000 0.196 1079 D C 2.781 179.107 176.300 0.043 0.000 0.992 1079 D CA 2.006 56.028 54.000 0.036 0.000 0.833 1079 D CB -0.505 40.305 40.800 0.017 0.000 0.954 1079 D HN 0.625 nan 8.370 nan 0.000 0.455 1080 R N 0.888 121.410 120.500 0.036 0.000 2.096 1080 R HA 0.099 4.431 4.340 -0.013 0.000 0.235 1080 R C 2.296 178.624 176.300 0.047 0.000 1.127 1080 R CA 1.835 57.961 56.100 0.043 0.000 0.968 1080 R CB -1.362 28.968 30.300 0.051 0.000 0.861 1080 R HN 0.302 nan 8.270 nan 0.000 0.440 1081 A N 1.778 124.629 122.820 0.052 0.000 1.877 1081 A HA -0.191 4.121 4.320 -0.013 0.000 0.216 1081 A C 2.083 179.717 177.584 0.084 0.000 1.186 1081 A CA 1.452 53.529 52.037 0.067 0.000 0.620 1081 A CB -0.373 18.712 19.000 0.142 0.000 0.822 1081 A HN 0.626 nan 8.150 nan 0.000 0.443 1082 N N 0.497 119.263 118.700 0.111 0.000 2.223 1082 N HA -0.160 4.572 4.740 -0.013 0.000 0.185 1082 N C 0.885 176.418 175.510 0.037 0.000 1.016 1082 N CA 1.795 54.885 53.050 0.067 0.000 0.863 1082 N CB -0.310 38.218 38.487 0.069 0.000 0.983 1082 N HN 0.835 nan 8.380 nan 0.000 0.429 1083 D N -1.631 118.792 120.400 0.039 0.000 2.407 1083 D HA 0.154 4.786 4.640 -0.013 0.000 0.208 1083 D C 0.258 176.578 176.300 0.035 0.000 1.083 1083 D CA -0.134 53.885 54.000 0.031 0.000 0.844 1083 D CB 0.288 41.105 40.800 0.028 0.000 0.967 1083 D HN -0.169 nan 8.370 nan 0.000 0.506 1087 Q N -0.174 119.632 119.800 0.011 0.000 2.247 1087 Q HA 0.264 4.596 4.340 -0.013 0.000 0.211 1087 Q C 2.040 178.010 176.000 -0.050 0.000 0.861 1087 Q CA 0.751 56.550 55.803 -0.006 0.000 0.949 1087 Q CB 1.018 29.767 28.738 0.018 0.000 1.115 1087 Q HN 0.587 nan 8.270 nan 0.000 0.507 1088 G N 1.462 110.235 108.800 -0.045 0.000 2.446 1088 G HA2 -0.357 3.595 3.960 -0.013 0.000 0.217 1088 G HA3 -0.357 3.595 3.960 -0.013 0.000 0.217 1088 G C 1.470 176.304 174.900 -0.111 0.000 1.168 1088 G CA 1.564 46.652 45.100 -0.021 0.000 0.771 1088 G HN 0.497 nan 8.290 nan 0.000 0.551 1089 E N 0.878 121.029 120.200 -0.083 0.000 2.077 1089 E HA -0.181 4.161 4.350 -0.013 0.000 0.193 1089 E C 2.176 178.676 176.600 -0.167 0.000 0.989 1089 E CA 1.655 57.985 56.400 -0.117 0.000 0.800 1089 E CB -0.852 28.812 29.700 -0.059 0.000 0.746 1089 E HN 0.572 nan 8.360 nan 0.000 0.452 1090 N N -0.528 118.107 118.700 -0.109 0.000 2.142 1090 N HA -0.077 4.655 4.740 -0.013 0.000 0.186 1090 N C 1.760 177.178 175.510 -0.154 0.000 1.023 1090 N CA 1.222 54.223 53.050 -0.081 0.000 0.852 1090 N CB -0.193 38.290 38.487 -0.006 0.000 0.998 1090 N HN 0.334 nan 8.380 nan 0.000 0.424 1091 L N 1.275 122.371 121.223 -0.211 0.000 2.042 1091 L HA -0.169 4.163 4.340 -0.013 0.000 0.210 1091 L C 2.273 178.812 176.870 -0.552 0.000 1.076 1091 L CA 1.772 56.445 54.840 -0.279 0.000 0.749 1091 L CB -1.042 40.904 42.059 -0.190 0.000 0.893 1091 L HN 0.359 nan 8.230 nan 0.000 0.432 1092 Q N -0.597 118.676 119.800 -0.878 0.000 2.020 1092 Q HA -0.256 4.077 4.340 -0.013 0.000 0.202 1092 Q C 2.252 178.063 176.000 -0.316 0.000 0.982 1092 Q CA 1.977 57.219 55.803 -0.935 0.000 0.838 1092 Q CB -0.113 28.136 28.738 -0.815 0.000 0.899 1092 Q HN 0.487 nan 8.270 nan 0.000 0.423 1093 K N 0.146 120.382 120.400 -0.274 0.000 2.020 1093 K HA -0.176 4.136 4.320 -0.013 0.000 0.212 1093 K C 2.128 178.632 176.600 -0.160 0.000 1.050 1093 K CA 1.863 57.998 56.287 -0.253 0.000 0.929 1093 K CB -0.254 32.015 32.500 -0.386 0.000 0.714 1093 K HN 0.292 nan 8.250 nan 0.000 0.443 1094 L N 0.452 121.598 121.223 -0.129 0.000 2.141 1094 L HA -0.148 4.184 4.340 -0.013 0.000 0.209 1094 L C 2.307 179.118 176.870 -0.099 0.000 1.094 1094 L CA 0.673 55.465 54.840 -0.080 0.000 0.763 1094 L CB -0.479 41.556 42.059 -0.039 0.000 0.908 1094 L HN 0.018 nan 8.230 nan 0.000 0.437 1095 V N -0.855 118.968 119.914 -0.152 0.000 2.379 1095 V HA -0.240 3.872 4.120 -0.013 0.000 0.245 1095 V C 2.501 178.484 176.094 -0.186 0.000 1.044 1095 V CA 1.485 63.682 62.300 -0.172 0.000 1.036 1095 V CB -0.690 31.011 31.823 -0.203 0.000 0.664 1095 V HN 0.450 nan 8.190 nan 0.000 0.453 1096 H N -0.624 118.387 119.070 -0.098 0.000 2.389 1096 H HA 0.013 4.561 4.556 -0.013 0.000 0.299 1096 H C 2.353 177.667 175.328 -0.023 0.000 1.081 1096 H CA 1.765 57.787 56.048 -0.043 0.000 1.345 1096 H CB 0.107 29.825 29.762 -0.073 0.000 1.393 1096 H HN 0.371 nan 8.280 nan 0.000 0.520 1097 I N 1.015 121.573 120.570 -0.020 0.000 2.353 1097 I HA -0.184 3.978 4.170 -0.013 0.000 0.248 1097 I C 2.977 178.980 176.117 -0.191 0.000 1.119 1097 I CA 1.308 62.475 61.300 -0.222 0.000 1.417 1097 I CB -0.327 37.435 38.000 -0.396 0.000 1.078 1097 I HN 0.311 nan 8.210 nan 0.000 0.421 1098 E N 0.365 120.507 120.200 -0.096 0.000 2.031 1098 E HA -0.356 3.986 4.350 -0.013 0.000 0.193 1098 E C 1.979 178.575 176.600 -0.007 0.000 0.994 1098 E CA 1.998 58.366 56.400 -0.054 0.000 0.800 1098 E CB -1.291 28.392 29.700 -0.028 0.000 0.752 1098 E HN 0.706 nan 8.360 nan 0.000 0.447 1099 H N 0.692 119.727 119.070 -0.058 0.000 2.422 1099 H HA -0.096 4.453 4.556 -0.012 0.000 0.298 1099 H C 2.394 177.730 175.328 0.013 0.000 1.098 1099 H CA 2.550 58.580 56.048 -0.029 0.000 1.315 1099 H CB 0.069 29.799 29.762 -0.054 0.000 1.382 1099 H HN 0.490 nan 8.280 nan 0.000 0.523 1100 S N -0.634 115.106 115.700 0.067 0.000 2.388 1100 S HA 0.010 4.472 4.470 -0.013 0.000 0.223 1100 S C 0.817 175.492 174.600 0.124 0.000 1.034 1100 S CA 0.368 58.633 58.200 0.108 0.000 0.963 1100 S CB -0.387 62.993 63.200 0.300 0.000 0.827 1100 S HN 0.075 nan 8.310 nan 0.000 0.481 1101 V N 3.051 123.024 119.914 0.099 0.000 2.470 1101 V HA 0.315 4.427 4.120 -0.013 0.000 0.276 1101 V C 0.480 176.602 176.094 0.048 0.000 1.040 1101 V CA -0.337 62.036 62.300 0.122 0.000 1.008 1101 V CB 0.108 31.956 31.823 0.042 0.000 0.990 1101 V HN 0.322 nan 8.190 nan 0.000 0.477 1102 R N 3.617 124.156 120.500 0.066 0.000 2.325 1102 R HA 0.501 4.834 4.340 -0.013 0.000 0.323 1102 R C 1.148 177.483 176.300 0.059 0.000 1.177 1102 R CA 0.795 56.916 56.100 0.036 0.000 1.018 1102 R CB 0.294 30.617 30.300 0.038 0.000 1.070 1102 R HN 1.112 nan 8.270 nan 0.000 0.495 1103 G N 0.479 109.303 108.800 0.040 0.000 2.705 1103 G HA2 -0.206 3.747 3.960 -0.013 0.000 0.193 1103 G HA3 -0.206 3.747 3.960 -0.013 0.000 0.193 1103 G C -0.136 174.787 174.900 0.038 0.000 1.015 1103 G CA -0.104 45.024 45.100 0.047 0.000 0.743 1103 G HN 0.692 nan 8.290 nan 0.000 0.476 1104 Q N 1.155 120.972 119.800 0.027 0.000 2.368 1104 Q HA 0.754 5.086 4.340 -0.013 0.000 0.256 1104 Q C 1.244 177.244 176.000 0.001 0.000 0.980 1104 Q CA 0.643 56.454 55.803 0.012 0.000 0.887 1104 Q CB 1.130 29.864 28.738 -0.007 0.000 1.221 1104 Q HN 1.410 nan 8.270 nan 0.000 0.458 1105 G N 0.693 109.497 108.800 0.008 0.000 2.547 1105 G HA2 0.347 4.299 3.960 -0.013 0.000 0.214 1105 G HA3 0.347 4.299 3.960 -0.013 0.000 0.214 1105 G C 0.557 175.460 174.900 0.006 0.000 1.254 1105 G CA 1.222 46.327 45.100 0.008 0.000 0.817 1105 G HN 1.245 nan 8.290 nan 0.000 0.551 1106 D N -0.671 119.735 120.400 0.010 0.000 2.602 1106 D HA 0.573 5.205 4.640 -0.013 0.000 0.245 1106 D C 0.757 177.068 176.300 0.018 0.000 1.325 1106 D CA -0.585 53.422 54.000 0.012 0.000 0.952 1106 D CB 0.883 41.696 40.800 0.021 0.000 1.317 1106 D HN 0.125 nan 8.370 nan 0.000 0.577 1107 L N 0.647 121.877 121.223 0.011 0.000 2.554 1107 L HA 0.193 4.525 4.340 -0.013 0.000 0.226 1107 L C 1.388 178.286 176.870 0.047 0.000 1.137 1107 L CA -0.063 54.790 54.840 0.021 0.000 0.863 1107 L CB 0.084 42.147 42.059 0.006 0.000 0.985 1107 L HN 0.520 nan 8.230 nan 0.000 0.451 1108 L N 2.074 123.330 121.223 0.055 0.000 2.704 1108 L HA 0.219 4.551 4.340 -0.013 0.000 0.279 1108 L C 0.277 177.260 176.870 0.189 0.000 1.147 1108 L CA 0.993 55.897 54.840 0.107 0.000 0.994 1108 L CB -0.399 41.696 42.059 0.060 0.000 1.332 1108 L HN 0.242 nan 8.230 nan 0.000 0.471 1109 Q N 5.636 125.547 119.800 0.185 0.000 2.347 1109 Q HA 0.671 5.003 4.340 -0.013 0.000 0.271 1109 Q C -2.758 173.229 176.000 -0.022 0.000 1.064 1109 Q CA -1.858 53.985 55.803 0.066 0.000 0.800 1109 Q CB 0.843 29.590 28.738 0.016 0.000 1.304 1109 Q HN 0.473 nan 8.270 nan 0.000 0.438 1110 P HA 0.347 nan 4.420 nan 0.000 0.267 1110 P C 1.120 178.350 177.300 -0.116 0.000 1.205 1110 P CA 1.961 64.807 63.100 -0.424 0.000 0.765 1110 P CB 0.968 32.335 31.700 -0.555 0.000 0.828 1111 G N 2.499 111.290 108.800 -0.014 0.000 2.267 1111 G HA2 -0.319 3.634 3.960 -0.013 0.000 0.257 1111 G HA3 -0.319 3.634 3.960 -0.013 0.000 0.257 1111 G C 0.499 175.412 174.900 0.022 0.000 0.998 1111 G CA -0.056 45.048 45.100 0.007 0.000 0.620 1111 G HN 0.711 nan 8.290 nan 0.000 0.529 1112 R N 1.728 122.247 120.500 0.031 0.000 2.522 1112 R HA 0.491 4.823 4.340 -0.013 0.000 0.284 1112 R C -0.038 176.299 176.300 0.061 0.000 1.032 1112 R CA 1.173 57.299 56.100 0.043 0.000 1.049 1112 R CB 0.029 30.359 30.300 0.050 0.000 0.956 1112 R HN 0.705 nan 8.270 nan 0.000 0.422 1113 E N 4.895 125.131 120.200 0.059 0.000 2.278 1113 E HA 0.174 4.516 4.350 -0.013 0.000 0.272 1113 E C -1.485 175.175 176.600 0.100 0.000 0.890 1113 E CA -0.784 55.664 56.400 0.080 0.000 0.770 1113 E CB 0.974 30.707 29.700 0.055 0.000 1.212 1113 E HN 0.589 nan 8.360 nan 0.000 0.415 1114 F N 2.752 122.709 119.950 0.012 0.000 2.538 1114 F HA 0.406 4.925 4.527 -0.012 0.000 0.371 1114 F C 0.623 176.431 175.800 0.013 0.000 1.087 1114 F CA 0.209 58.227 58.000 0.029 0.000 1.250 1114 F CB 0.499 39.518 39.000 0.031 0.000 1.110 1114 F HN 0.511 nan 8.300 nan 0.000 0.570 1115 L N 3.344 124.141 121.223 -0.710 0.000 2.586 1115 L HA 0.350 4.683 4.340 -0.013 0.000 0.204 1115 L C -0.080 176.394 176.870 -0.659 0.000 1.053 1115 L CA -0.125 54.433 54.840 -0.471 0.000 0.856 1115 L CB 0.039 41.934 42.059 -0.273 0.000 1.192 1115 L HN 0.503 nan 8.230 nan 0.000 0.484 1116 K N 0.602 120.447 120.400 -0.926 0.000 2.546 1116 K HA 0.316 4.628 4.320 -0.013 0.000 0.264 1116 K C -1.621 174.717 176.600 -0.437 0.000 0.937 1116 K CA -0.510 55.374 56.287 -0.671 0.000 0.833 1116 K CB 2.576 34.600 32.500 -0.794 0.000 1.378 1116 K HN 0.110 nan 8.250 nan 0.000 0.432 1117 E N 1.419 121.577 120.200 -0.071 0.000 2.359 1117 E HA 0.827 5.169 4.350 -0.013 0.000 0.266 1117 E C -0.633 176.016 176.600 0.082 0.000 0.920 1117 E CA -1.201 55.243 56.400 0.073 0.000 0.788 1117 E CB 2.253 32.117 29.700 0.272 0.000 1.279 1117 E HN 0.694 nan 8.360 nan 0.000 0.438 1118 G N 0.532 109.226 108.800 -0.178 0.000 2.352 1118 G HA2 0.218 4.170 3.960 -0.013 0.000 0.303 1118 G HA3 0.218 4.170 3.960 -0.013 0.000 0.303 1118 G C -1.114 173.543 174.900 -0.406 0.000 1.593 1118 G CA -0.702 44.384 45.100 -0.024 0.000 0.963 1118 G HN 0.472 nan 8.290 nan 0.000 0.685 1119 T N 1.520 115.964 114.554 -0.184 0.000 2.845 1119 T HA 0.725 5.067 4.350 -0.013 0.000 0.288 1119 T C 0.520 175.136 174.700 -0.142 0.000 0.980 1119 T CA -0.046 61.966 62.100 -0.147 0.000 1.071 1119 T CB 0.988 69.901 68.868 0.075 0.000 0.941 1119 T HN 0.517 nan 8.240 nan 0.000 0.487 1123 V N 1.968 121.901 119.914 0.031 0.000 2.339 1123 V HA 0.755 4.867 4.120 -0.013 0.000 0.261 1123 V C 1.006 177.109 176.094 0.016 0.000 1.058 1123 V CA 0.280 62.591 62.300 0.018 0.000 0.897 1123 V CB 0.648 32.476 31.823 0.008 0.000 1.052 1123 V HN 1.219 nan 8.190 nan 0.000 0.480 1124 T N 2.486 117.049 114.554 0.015 0.000 3.042 1124 T HA 0.617 4.959 4.350 -0.013 0.000 0.356 1124 T C 1.135 175.838 174.700 0.005 0.000 1.233 1124 T CA 0.253 62.359 62.100 0.010 0.000 1.038 1124 T CB 0.327 69.203 68.868 0.013 0.000 1.089 1124 T HN 1.297 nan 8.240 nan 0.000 0.531 1125 G N 1.533 110.333 108.800 0.001 0.000 2.889 1125 G HA2 -0.053 3.900 3.960 -0.013 0.000 0.308 1125 G HA3 -0.053 3.900 3.960 -0.013 0.000 0.308 1125 G C 1.316 176.215 174.900 -0.002 0.000 1.248 1125 G CA 1.372 46.471 45.100 -0.002 0.000 0.982 1125 G HN 1.537 nan 8.290 nan 0.000 0.571 1126 K N 0.156 120.556 120.400 -0.001 0.000 2.391 1126 K HA 0.713 5.025 4.320 -0.013 0.000 0.197 1126 K C 1.243 177.846 176.600 0.004 0.000 1.087 1126 K CA 1.719 58.006 56.287 -0.000 0.000 1.012 1126 K CB -0.954 31.545 32.500 -0.001 0.000 0.925 1126 K HN 2.114 nan 8.250 nan 0.000 0.547 1127 N N 0.664 119.368 118.700 0.006 0.000 2.518 1127 N HA 0.519 5.251 4.740 -0.013 0.000 0.266 1127 N C 0.039 175.558 175.510 0.014 0.000 1.196 1127 N CA 0.253 53.309 53.050 0.009 0.000 0.947 1127 N CB 0.417 38.908 38.487 0.006 0.000 1.098 1127 N HN 0.962 nan 8.380 nan 0.000 0.450 1128 R N 0.842 121.353 120.500 0.019 0.000 2.435 1128 R HA 0.706 5.038 4.340 -0.013 0.000 0.308 1128 R C -0.430 175.889 176.300 0.032 0.000 0.975 1128 R CA -0.807 55.308 56.100 0.025 0.000 0.867 1128 R CB 0.213 30.529 30.300 0.027 0.000 1.171 1128 R HN 0.743 nan 8.270 nan 0.000 0.470 1129 R N 3.740 124.261 120.500 0.035 0.000 2.445 1129 R HA 0.673 5.006 4.340 -0.013 0.000 0.308 1129 R C -2.597 173.742 176.300 0.065 0.000 0.961 1129 R CA -1.719 54.411 56.100 0.050 0.000 0.862 1129 R CB 1.986 32.303 30.300 0.028 0.000 1.144 1129 R HN 0.828 nan 8.270 nan 0.000 0.447 1130 P HA 0.323 nan 4.420 nan 0.000 0.276 1130 P C -0.917 176.433 177.300 0.083 0.000 1.230 1130 P CA -0.379 62.771 63.100 0.084 0.000 0.776 1130 P CB 0.731 32.488 31.700 0.095 0.000 0.888 1131 R N 2.141 122.610 120.500 -0.051 0.000 2.502 1131 R HA 0.309 4.641 4.340 -0.013 0.000 0.300 1131 R C -0.554 175.610 176.300 -0.227 0.000 0.984 1131 R CA -0.849 55.129 56.100 -0.203 0.000 0.882 1131 R CB 0.897 30.892 30.300 -0.507 0.000 1.180 1131 R HN 0.650 nan 8.270 nan 0.000 0.444 1132 H N 2.782 121.696 119.070 -0.261 0.000 2.562 1132 H HA 0.367 4.916 4.556 -0.013 0.000 0.314 1132 H C -0.475 174.587 175.328 -0.444 0.000 1.079 1132 H CA -0.134 55.707 56.048 -0.345 0.000 1.349 1132 H CB 0.641 30.174 29.762 -0.383 0.000 1.432 1132 H HN 0.338 nan 8.280 nan 0.000 0.479 1133 L N 6.428 127.170 121.223 -0.802 0.000 2.287 1133 L HA 0.289 4.621 4.340 -0.013 0.000 0.287 1133 L C -0.839 175.793 176.870 -0.397 0.000 1.022 1133 L CA -0.623 53.937 54.840 -0.467 0.000 0.814 1133 L CB 0.809 42.569 42.059 -0.498 0.000 1.217 1133 L HN 0.641 nan 8.230 nan 0.000 0.420 1134 F N 4.143 124.107 119.950 0.024 0.000 2.308 1134 F HA 0.353 4.872 4.527 -0.012 0.000 0.370 1134 F C 0.228 176.046 175.800 0.029 0.000 1.100 1134 F CA -0.517 57.536 58.000 0.089 0.000 1.108 1134 F CB 1.265 40.352 39.000 0.145 0.000 1.293 1134 F HN 0.316 nan 8.300 nan 0.000 0.478 1138 D N 0.840 121.241 120.400 0.002 0.000 2.178 1138 D HA 0.093 4.725 4.640 -0.013 0.000 0.217 1138 D C -0.110 176.195 176.300 0.009 0.000 0.992 1138 D CA 1.138 55.141 54.000 0.005 0.000 0.895 1138 D CB 0.541 41.348 40.800 0.012 0.000 1.031 1138 D HN 0.015 nan 8.370 nan 0.000 0.453 1139 V N 0.487 120.413 119.914 0.021 0.000 3.001 1139 V HA 0.472 4.584 4.120 -0.013 0.000 0.314 1139 V C -1.155 174.968 176.094 0.049 0.000 1.099 1139 V CA -0.831 61.487 62.300 0.030 0.000 0.989 1139 V CB 2.190 34.033 31.823 0.034 0.000 1.040 1139 V HN 0.172 nan 8.190 nan 0.000 0.434 1140 L N 5.275 126.533 121.223 0.057 0.000 2.294 1140 L HA 0.576 4.908 4.340 -0.013 0.000 0.283 1140 L C -0.873 176.074 176.870 0.128 0.000 1.015 1140 L CA -0.103 54.789 54.840 0.086 0.000 0.831 1140 L CB 1.070 43.165 42.059 0.061 0.000 1.217 1140 L HN 0.578 nan 8.230 nan 0.000 0.420 1141 L N 5.213 126.548 121.223 0.187 0.000 2.319 1141 L HA 0.242 4.575 4.340 -0.013 0.000 0.280 1141 L C -0.951 176.080 176.870 0.267 0.000 1.099 1141 L CA -0.227 54.756 54.840 0.239 0.000 0.828 1141 L CB 0.474 42.710 42.059 0.295 0.000 1.150 1141 L HN 0.597 nan 8.230 nan 0.000 0.442 1142 Y N 3.569 123.927 120.300 0.096 0.000 2.388 1142 Y HA 0.365 4.907 4.550 -0.013 0.000 0.328 1142 Y C 0.376 176.340 175.900 0.107 0.000 0.963 1142 Y CA -0.517 57.614 58.100 0.052 0.000 1.240 1142 Y CB 1.316 39.789 38.460 0.022 0.000 1.118 1142 Y HN 0.717 nan 8.280 nan 0.000 0.484 1143 T N 2.243 116.743 114.554 -0.090 0.000 2.807 1143 T HA 0.433 4.775 4.350 -0.013 0.000 0.277 1143 T C -1.811 172.898 174.700 0.016 0.000 1.006 1143 T CA -0.673 61.459 62.100 0.054 0.000 1.006 1143 T CB 1.672 70.673 68.868 0.221 0.000 1.274 1143 T HN 0.481 nan 8.240 nan 0.000 0.569 1144 Y N 1.770 122.108 120.300 0.063 0.000 2.338 1144 Y HA 0.588 5.130 4.550 -0.013 0.000 0.333 1144 Y C -2.904 173.113 175.900 0.194 0.000 0.968 1144 Y CA -2.964 55.175 58.100 0.065 0.000 1.123 1144 Y CB 2.106 40.583 38.460 0.028 0.000 1.165 1144 Y HN 0.472 nan 8.280 nan 0.000 0.452 1145 P HA 0.166 nan 4.420 nan 0.000 0.282 1145 P C -1.213 175.545 177.300 -0.903 0.000 1.274 1145 P CA 0.136 62.981 63.100 -0.426 0.000 0.770 1145 P CB 1.097 32.712 31.700 -0.140 0.000 0.867 1146 Q N 1.587 121.030 119.800 -0.594 0.000 2.212 1146 Q HA 0.400 4.732 4.340 -0.013 0.000 0.238 1146 Q C 1.874 177.723 176.000 -0.251 0.000 0.955 1146 Q CA -0.653 54.939 55.803 -0.351 0.000 0.906 1146 Q CB 0.573 29.222 28.738 -0.148 0.000 1.215 1146 Q HN 0.309 nan 8.270 nan 0.000 0.478 1147 K N 1.049 121.374 120.400 -0.125 0.000 2.211 1147 K HA -0.198 4.115 4.320 -0.013 0.000 0.204 1147 K C 1.063 177.602 176.600 -0.102 0.000 1.047 1147 K CA 2.143 58.377 56.287 -0.088 0.000 0.935 1147 K CB -0.642 31.838 32.500 -0.033 0.000 0.728 1147 K HN 0.595 nan 8.250 nan 0.000 0.452 1148 D N -0.934 119.395 120.400 -0.117 0.000 2.310 1148 D HA -0.012 4.620 4.640 -0.013 0.000 0.212 1148 D C 1.536 177.740 176.300 -0.160 0.000 0.965 1148 D CA 1.443 55.374 54.000 -0.115 0.000 0.879 1148 D CB 0.089 40.822 40.800 -0.111 0.000 0.921 1148 D HN 0.663 nan 8.370 nan 0.000 0.510 1149 G N 0.644 109.293 108.800 -0.250 0.000 2.225 1149 G HA2 -0.267 3.685 3.960 -0.013 0.000 0.254 1149 G HA3 -0.267 3.685 3.960 -0.013 0.000 0.254 1149 G C 0.560 175.126 174.900 -0.556 0.000 0.988 1149 G CA 0.178 45.084 45.100 -0.324 0.000 0.625 1149 G HN 0.234 nan 8.290 nan 0.000 0.527 1150 K N -0.363 119.757 120.400 -0.466 0.000 2.098 1150 K HA 0.647 4.960 4.320 -0.013 0.000 0.244 1150 K C -0.179 176.042 176.600 -0.632 0.000 1.014 1150 K CA -0.182 55.839 56.287 -0.444 0.000 0.917 1150 K CB 0.782 33.168 32.500 -0.189 0.000 1.072 1150 K HN 0.295 nan 8.250 nan 0.000 0.477 1151 Y N -0.476 119.819 120.300 -0.009 0.000 2.693 1151 Y HA 0.503 5.045 4.550 -0.013 0.000 0.331 1151 Y C -0.185 175.752 175.900 0.062 0.000 1.092 1151 Y CA -1.208 56.900 58.100 0.014 0.000 1.131 1151 Y CB 1.177 39.711 38.460 0.123 0.000 1.318 1151 Y HN 0.394 nan 8.280 nan 0.000 0.510 1152 R N 1.224 121.901 120.500 0.295 0.000 2.502 1152 R HA 0.465 4.797 4.340 -0.013 0.000 0.298 1152 R C -2.183 174.246 176.300 0.215 0.000 1.018 1152 R CA -0.691 55.545 56.100 0.225 0.000 0.899 1152 R CB 0.886 31.332 30.300 0.244 0.000 1.181 1152 R HN 0.661 nan 8.270 nan 0.000 0.444 1153 L N 4.727 126.052 121.223 0.171 0.000 2.562 1153 L HA 0.214 4.547 4.340 -0.013 0.000 0.271 1153 L C 0.284 177.249 176.870 0.158 0.000 1.167 1153 L CA 0.784 55.721 54.840 0.162 0.000 0.917 1153 L CB 0.575 42.708 42.059 0.123 0.000 1.187 1153 L HN 0.680 nan 8.230 nan 0.000 0.482 1154 K N 2.720 123.237 120.400 0.196 0.000 2.276 1154 K HA 0.233 4.545 4.320 -0.013 0.000 0.198 1154 K C 0.263 177.000 176.600 0.227 0.000 1.052 1154 K CA 0.322 56.739 56.287 0.217 0.000 0.984 1154 K CB -0.117 32.537 32.500 0.256 0.000 0.836 1154 K HN 0.711 nan 8.250 nan 0.000 0.490 1155 N N -1.239 117.613 118.700 0.252 0.000 3.348 1155 N HA 0.159 4.891 4.740 -0.013 0.000 0.233 1155 N C -1.969 173.625 175.510 0.140 0.000 1.440 1155 N CA -0.257 52.878 53.050 0.142 0.000 0.887 1155 N CB 1.192 39.705 38.487 0.043 0.000 1.410 1155 N HN -0.169 nan 8.380 nan 0.000 0.502 1156 T N 1.028 115.623 114.554 0.068 0.000 2.916 1156 T HA 0.700 5.042 4.350 -0.013 0.000 0.298 1156 T C -1.145 173.566 174.700 0.020 0.000 1.031 1156 T CA -0.383 61.757 62.100 0.065 0.000 0.993 1156 T CB 1.198 70.103 68.868 0.062 0.000 1.045 1156 T HN 0.305 nan 8.240 nan 0.000 0.454 1157 L N 1.762 122.996 121.223 0.017 0.000 2.370 1157 L HA 0.817 5.149 4.340 -0.013 0.000 0.266 1157 L C -0.064 176.807 176.870 0.002 0.000 1.002 1157 L CA -0.867 53.968 54.840 -0.010 0.000 0.818 1157 L CB 1.791 43.830 42.059 -0.034 0.000 1.325 1157 L HN 0.853 nan 8.230 nan 0.000 0.418 1158 A N 2.253 125.069 122.820 -0.007 0.000 2.260 1158 A HA 0.758 5.070 4.320 -0.013 0.000 0.312 1158 A C 0.286 177.865 177.584 -0.008 0.000 1.321 1158 A CA -0.330 51.705 52.037 -0.004 0.000 0.928 1158 A CB -0.088 18.907 19.000 -0.007 0.000 1.158 1158 A HN 0.768 nan 8.150 nan 0.000 0.542 1166 R N 2.310 122.792 120.500 -0.030 0.000 2.664 1166 R HA 0.397 4.729 4.340 -0.013 0.000 0.281 1166 R C -2.401 173.863 176.300 -0.061 0.000 1.383 1166 R CA -1.325 54.723 56.100 -0.088 0.000 1.563 1166 R CB 0.731 30.880 30.300 -0.252 0.000 1.131 1166 R HN 0.581 nan 8.270 nan 0.000 0.599 1167 P HA 0.116 nan 4.420 nan 0.000 0.272 1167 P C -0.096 177.178 177.300 -0.044 0.000 1.240 1167 P CA -0.239 62.841 63.100 -0.033 0.000 0.791 1167 P CB 1.021 32.708 31.700 -0.023 0.000 0.978 1171 K N 1.311 121.677 120.400 -0.057 0.000 2.515 1171 K HA 0.124 4.437 4.320 -0.013 0.000 0.196 1171 K C 0.802 177.370 176.600 -0.054 0.000 1.038 1171 K CA 1.386 57.645 56.287 -0.047 0.000 0.967 1171 K CB -0.110 32.372 32.500 -0.030 0.000 0.780 1171 K HN 0.031 nan 8.250 nan 0.000 0.483 1172 V N 2.580 122.450 119.914 -0.073 0.000 2.384 1172 V HA 0.209 4.321 4.120 -0.013 0.000 0.257 1172 V C -2.726 173.282 176.094 -0.143 0.000 0.969 1172 V CA -1.801 60.454 62.300 -0.075 0.000 0.910 1172 V CB 0.721 32.518 31.823 -0.043 0.000 1.150 1172 V HN 0.300 nan 8.190 nan 0.000 0.481 1173 P HA 0.292 nan 4.420 nan 0.000 0.274 1173 P C -0.678 176.297 177.300 -0.543 0.000 1.231 1173 P CA 0.024 62.786 63.100 -0.563 0.000 0.790 1173 P CB 0.330 31.493 31.700 -0.896 0.000 0.951 1174 Y N -2.149 118.147 120.300 -0.006 0.000 3.018 1174 Y HA -0.091 4.452 4.550 -0.013 0.000 0.181 1174 Y C 0.348 176.246 175.900 -0.004 0.000 1.542 1174 Y CA 0.160 58.260 58.100 -0.001 0.000 0.975 1174 Y CB -2.747 35.720 38.460 0.011 0.000 1.379 1174 Y HN 0.550 nan 8.280 nan 0.000 0.423 1175 A N 1.171 124.017 122.820 0.044 0.000 2.301 1175 A HA 0.804 5.116 4.320 -0.013 0.000 0.312 1175 A C -0.636 176.965 177.584 0.028 0.000 1.182 1175 A CA -0.719 51.330 52.037 0.019 0.000 0.826 1175 A CB 1.214 20.203 19.000 -0.018 0.000 1.134 1175 A HN 0.560 nan 8.150 nan 0.000 0.501 1176 L N 1.996 123.233 121.223 0.023 0.000 2.349 1176 L HA 0.680 5.012 4.340 -0.013 0.000 0.278 1176 L C 0.121 177.000 176.870 0.015 0.000 0.996 1176 L CA 0.079 54.939 54.840 0.033 0.000 0.825 1176 L CB 1.481 43.550 42.059 0.016 0.000 1.243 1176 L HN 0.721 nan 8.230 nan 0.000 0.412 1177 K N 5.906 126.326 120.400 0.033 0.000 2.404 1177 K HA 0.635 4.947 4.320 -0.013 0.000 0.257 1177 K C -0.812 175.802 176.600 0.024 0.000 1.026 1177 K CA -0.140 56.156 56.287 0.016 0.000 0.951 1177 K CB 0.416 32.923 32.500 0.012 0.000 1.203 1177 K HN 0.624 nan 8.250 nan 0.000 0.446 1178 I N 2.670 123.236 120.570 -0.006 0.000 2.325 1178 I HA 0.468 4.630 4.170 -0.013 0.000 0.291 1178 I C 0.723 176.821 176.117 -0.032 0.000 1.019 1178 I CA -0.052 61.239 61.300 -0.015 0.000 1.302 1178 I CB 1.766 39.743 38.000 -0.038 0.000 1.401 1178 I HN 0.772 nan 8.210 nan 0.000 0.485 1179 E N 4.267 124.456 120.200 -0.019 0.000 2.248 1179 E HA 0.773 5.115 4.350 -0.013 0.000 0.267 1179 E C -0.537 176.048 176.600 -0.025 0.000 0.877 1179 E CA -0.775 55.611 56.400 -0.025 0.000 0.759 1179 E CB 1.956 31.649 29.700 -0.012 0.000 1.182 1179 E HN 0.630 nan 8.360 nan 0.000 0.418 1180 T N -3.261 111.273 114.554 -0.032 0.000 2.865 1180 T HA 0.684 5.026 4.350 -0.013 0.000 0.294 1180 T C 1.484 176.168 174.700 -0.027 0.000 1.119 1180 T CA 0.209 62.291 62.100 -0.028 0.000 1.007 1180 T CB 1.075 69.923 68.868 -0.033 0.000 1.225 1180 T HN 0.942 nan 8.240 nan 0.000 0.515 1181 S N -0.517 115.169 115.700 -0.022 0.000 2.447 1181 S HA 0.248 4.710 4.470 -0.013 0.000 0.233 1181 S C 1.883 176.470 174.600 -0.023 0.000 1.006 1181 S CA 1.574 59.762 58.200 -0.020 0.000 0.957 1181 S CB -0.895 62.296 63.200 -0.016 0.000 0.773 1181 S HN 1.062 nan 8.310 nan 0.000 0.507 1182 E N -0.676 119.507 120.200 -0.027 0.000 2.389 1182 E HA 0.646 4.988 4.350 -0.013 0.000 0.199 1182 E C 0.893 177.468 176.600 -0.042 0.000 0.978 1182 E CA 0.871 57.253 56.400 -0.030 0.000 0.912 1182 E CB -0.453 29.232 29.700 -0.026 0.000 0.907 1182 E HN 0.972 nan 8.360 nan 0.000 0.494 1183 S N -1.338 114.330 115.700 -0.054 0.000 2.588 1183 S HA 0.684 5.146 4.470 -0.013 0.000 0.275 1183 S C -0.674 173.876 174.600 -0.083 0.000 1.130 1183 S CA -0.119 58.033 58.200 -0.080 0.000 0.855 1183 S CB 1.627 64.763 63.200 -0.108 0.000 1.116 1183 S HN 0.903 nan 8.310 nan 0.000 0.472 1184 C N 3.302 122.540 119.300 -0.103 0.000 2.752 1184 C HA 0.827 5.279 4.460 -0.013 0.000 0.360 1184 C C -1.422 173.495 174.990 -0.122 0.000 1.081 1184 C CA -0.522 58.442 59.018 -0.091 0.000 1.272 1184 C CB -0.959 26.747 27.740 -0.058 0.000 1.754 1184 C HN 0.906 nan 8.230 nan 0.000 0.483 1188 S N 0.711 116.410 115.700 -0.002 0.000 2.473 1188 S HA 0.891 5.353 4.470 -0.013 0.000 0.307 1188 S C -0.211 174.415 174.600 0.043 0.000 1.094 1188 S CA 0.037 58.259 58.200 0.036 0.000 1.070 1188 S CB 1.651 64.879 63.200 0.048 0.000 1.019 1188 S HN 0.757 nan 8.310 nan 0.000 0.480 1189 A N 2.715 125.596 122.820 0.101 0.000 2.239 1189 A HA 0.642 4.954 4.320 -0.013 0.000 0.303 1189 A C 1.158 178.815 177.584 0.122 0.000 1.114 1189 A CA -0.013 52.077 52.037 0.088 0.000 0.871 1189 A CB 0.291 19.357 19.000 0.109 0.000 1.201 1189 A HN 1.101 nan 8.150 nan 0.000 0.506 1190 S N -1.256 114.439 115.700 -0.008 0.000 2.492 1190 S HA 0.470 4.932 4.470 -0.013 0.000 0.218 1190 S C 0.878 175.163 174.600 -0.524 0.000 1.016 1190 S CA 0.681 58.821 58.200 -0.100 0.000 0.916 1190 S CB -0.392 62.774 63.200 -0.055 0.000 0.791 1190 S HN 1.585 nan 8.310 nan 0.000 0.513 1191 S N -0.942 114.410 115.700 -0.580 0.000 2.595 1191 S HA 0.711 5.173 4.470 -0.013 0.000 0.281 1191 S C 0.837 175.163 174.600 -0.457 0.000 1.117 1191 S CA -0.421 57.321 58.200 -0.763 0.000 0.873 1191 S CB 0.361 63.369 63.200 -0.319 0.000 1.108 1191 S HN 0.576 nan 8.310 nan 0.000 0.477 1192 C N 0.560 119.709 119.300 -0.251 0.000 2.500 1192 C HA 0.596 5.048 4.460 -0.013 0.000 0.273 1192 C C 2.357 177.373 174.990 0.043 0.000 1.428 1192 C CA 1.704 60.787 59.018 0.109 0.000 1.766 1192 C CB -1.470 26.400 27.740 0.218 0.000 1.817 1192 C HN 1.020 nan 8.230 nan 0.000 0.543 1193 A N -0.378 122.432 122.820 -0.015 0.000 1.943 1193 A HA 0.023 4.336 4.320 -0.013 0.000 0.213 1193 A C 2.149 179.750 177.584 0.029 0.000 1.181 1193 A CA 1.299 53.339 52.037 0.004 0.000 0.653 1193 A CB -0.547 18.441 19.000 -0.020 0.000 0.833 1193 A HN 0.647 nan 8.150 nan 0.000 0.451 1194 E N -0.074 120.141 120.200 0.024 0.000 2.077 1194 E HA -0.213 4.130 4.350 -0.013 0.000 0.193 1194 E C 2.296 179.031 176.600 0.226 0.000 0.989 1194 E CA 0.909 57.372 56.400 0.106 0.000 0.800 1194 E CB -0.166 29.581 29.700 0.079 0.000 0.746 1194 E HN 0.456 nan 8.360 nan 0.000 0.452 1195 R N 0.538 121.140 120.500 0.170 0.000 2.096 1195 R HA -0.154 4.179 4.340 -0.013 0.000 0.235 1195 R C 1.043 177.477 176.300 0.223 0.000 1.127 1195 R CA 1.874 58.094 56.100 0.199 0.000 0.968 1195 R CB -0.136 30.264 30.300 0.167 0.000 0.861 1195 R HN 0.182 nan 8.270 nan 0.000 0.440 1196 D N 0.066 120.562 120.400 0.161 0.000 2.323 1196 D HA -0.026 4.607 4.640 -0.013 0.000 0.209 1196 D C 1.965 178.363 176.300 0.162 0.000 0.973 1196 D CA 1.172 55.271 54.000 0.164 0.000 0.874 1196 D CB 0.127 40.980 40.800 0.088 0.000 0.930 1196 D HN 0.523 nan 8.370 nan 0.000 0.521 1197 E N 0.160 120.426 120.200 0.109 0.000 2.028 1197 E HA -0.151 4.191 4.350 -0.013 0.000 0.191 1197 E C 1.901 178.481 176.600 -0.032 0.000 0.988 1197 E CA 0.927 57.324 56.400 -0.006 0.000 0.799 1197 E CB -1.422 28.226 29.700 -0.087 0.000 0.755 1197 E HN 0.411 nan 8.360 nan 0.000 0.447 1198 W N -0.770 120.544 121.300 0.024 0.000 2.358 1198 W HA -0.025 4.627 4.660 -0.013 0.000 0.303 1198 W C 2.292 178.828 176.519 0.027 0.000 1.208 1198 W CA 1.289 58.638 57.345 0.006 0.000 1.274 1198 W CB -0.487 28.977 29.460 0.007 0.000 1.138 1198 W HN 0.482 nan 8.180 nan 0.000 0.515 1199 Y N 0.789 121.209 120.300 0.199 0.000 2.097 1199 Y HA -0.204 4.338 4.550 -0.013 0.000 0.282 1199 Y C 2.451 178.390 175.900 0.064 0.000 1.152 1199 Y CA 2.378 60.546 58.100 0.114 0.000 1.136 1199 Y CB -0.979 37.531 38.460 0.083 0.000 0.975 1199 Y HN -0.098 nan 8.280 nan 0.000 0.498 1200 G N -1.212 107.623 108.800 0.057 0.000 2.432 1200 G HA2 -0.269 3.683 3.960 -0.013 0.000 0.219 1200 G HA3 -0.269 3.683 3.960 -0.013 0.000 0.219 1200 G C 1.634 176.473 174.900 -0.101 0.000 1.135 1200 G CA 1.171 46.248 45.100 -0.038 0.000 0.767 1200 G HN 0.545 nan 8.290 nan 0.000 0.550 1201 C N -0.077 119.168 119.300 -0.091 0.000 2.500 1201 C HA 0.191 4.643 4.460 -0.013 0.000 0.279 1201 C C 2.833 177.767 174.990 -0.094 0.000 1.288 1201 C CA 0.251 59.198 59.018 -0.120 0.000 1.710 1201 C CB -0.987 26.629 27.740 -0.206 0.000 2.052 1201 C HN 0.407 nan 8.230 nan 0.000 0.488 1202 L N 1.288 122.482 121.223 -0.049 0.000 2.201 1202 L HA -0.091 4.242 4.340 -0.013 0.000 0.212 1202 L C 2.891 179.677 176.870 -0.140 0.000 1.105 1202 L CA 1.641 56.454 54.840 -0.045 0.000 0.775 1202 L CB -0.612 41.456 42.059 0.015 0.000 0.913 1202 L HN 0.489 nan 8.230 nan 0.000 0.440 1203 S N 0.527 116.078 115.700 -0.249 0.000 2.345 1203 S HA -0.176 4.286 4.470 -0.013 0.000 0.219 1203 S C 2.494 177.006 174.600 -0.148 0.000 1.031 1203 S CA 1.720 59.756 58.200 -0.273 0.000 0.984 1203 S CB -0.658 62.297 63.200 -0.407 0.000 0.874 1203 S HN 0.286 nan 8.310 nan 0.000 0.451 1204 R N 0.700 121.128 120.500 -0.120 0.000 2.185 1204 R HA 0.388 4.720 4.340 -0.013 0.000 0.247 1204 R C 1.385 177.646 176.300 -0.065 0.000 1.159 1204 R CA 2.010 58.062 56.100 -0.080 0.000 0.988 1204 R CB -1.652 28.604 30.300 -0.074 0.000 0.871 1204 R HN 1.086 nan 8.270 nan 0.000 0.458 1205 A N 0.000 122.779 122.820 -0.068 0.000 2.254 1205 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 1205 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 1205 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 1205 A HN 0.000 nan 8.150 nan 0.000 0.486