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 1f5t_1_A DATA FIRST_RESID 1002 DATA SEQUENCE KDLVDTTEMY LRTIYELEEE GVTPLRARIA ERLEQSGPTV SQTVARMERD DATA SEQUENCE GLVVVASDRS LQMTPTGRTL ATAVMRKHRL AERLLTDIIG LDINKVHDEA DATA SEQUENCE DRWEHVMSDE VERRLVKVLK 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 1002 K HA 0.000 nan 4.320 nan 0.000 0.191 1002 K C 0.000 176.603 176.600 0.005 0.000 0.988 1002 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 1002 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 1003 D N 0.877 121.283 120.400 0.010 0.000 2.162 1003 D HA -0.022 4.618 4.640 0.000 0.000 0.203 1003 D C 0.993 177.309 176.300 0.027 0.000 0.967 1003 D CA 0.986 55.001 54.000 0.025 0.000 0.840 1003 D CB 0.440 41.258 40.800 0.029 0.000 0.972 1003 D HN 0.296 nan 8.370 nan 0.000 0.482 1004 L N -0.293 120.930 121.223 0.001 0.000 2.592 1004 L HA 0.199 4.540 4.340 0.000 0.000 0.227 1004 L C 1.568 178.348 176.870 -0.150 0.000 1.127 1004 L CA 0.236 55.055 54.840 -0.035 0.000 0.884 1004 L CB -0.154 41.889 42.059 -0.027 0.000 1.065 1004 L HN -0.020 nan 8.230 nan 0.000 0.457 1005 V N -1.751 118.114 119.914 -0.081 0.000 0.588 1005 V HA -0.394 3.726 4.120 0.000 0.000 0.092 1005 V C 0.617 176.607 176.094 -0.173 0.000 1.830 1005 V CA 2.088 64.338 62.300 -0.083 0.000 3.401 1005 V CB -0.894 30.938 31.823 0.015 0.000 0.689 1005 V HN 0.530 nan 8.190 nan 0.000 0.712 1006 D N -0.712 119.443 120.400 -0.407 0.000 2.505 1006 D HA 0.494 5.135 4.640 0.000 0.000 0.250 1006 D C 0.769 176.913 176.300 -0.260 0.000 1.164 1006 D CA 0.494 54.320 54.000 -0.289 0.000 0.870 1006 D CB 2.031 42.689 40.800 -0.236 0.000 1.160 1006 D HN 0.306 nan 8.370 nan 0.000 0.549 1007 T N 1.961 116.429 114.554 -0.143 0.000 2.708 1007 T HA -0.104 4.246 4.350 0.000 0.000 0.266 1007 T C 1.671 176.328 174.700 -0.071 0.000 1.037 1007 T CA 1.618 63.660 62.100 -0.098 0.000 1.146 1007 T CB -0.044 68.733 68.868 -0.152 0.000 0.865 1007 T HN 0.456 nan 8.240 nan 0.000 0.435 1008 T N 2.281 116.773 114.554 -0.104 0.000 2.720 1008 T HA -0.103 4.247 4.350 0.000 0.000 0.268 1008 T C 1.940 176.673 174.700 0.054 0.000 1.037 1008 T CA 1.170 63.240 62.100 -0.051 0.000 1.144 1008 T CB -0.293 68.543 68.868 -0.053 0.000 0.864 1008 T HN 0.538 nan 8.240 nan 0.000 0.444 1009 E N 0.686 120.913 120.200 0.045 0.000 2.110 1009 E HA -0.083 4.267 4.350 0.000 0.000 0.193 1009 E C 2.183 178.884 176.600 0.169 0.000 0.988 1009 E CA 0.902 57.375 56.400 0.122 0.000 0.804 1009 E CB -0.150 29.686 29.700 0.228 0.000 0.745 1009 E HN 0.405 nan 8.360 nan 0.000 0.458 1010 M N -0.463 119.227 119.600 0.149 0.000 2.349 1010 M HA -0.074 4.407 4.480 0.000 0.000 0.266 1010 M C 1.801 178.216 176.300 0.191 0.000 1.076 1010 M CA 1.219 56.625 55.300 0.176 0.000 1.126 1010 M CB -0.629 32.044 32.600 0.122 0.000 1.392 1010 M HN 0.183 nan 8.290 nan 0.000 0.440 1011 Y N 0.552 120.863 120.300 0.018 0.000 2.242 1011 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 1011 Y C 2.370 178.293 175.900 0.038 0.000 1.137 1011 Y CA 0.785 58.899 58.100 0.022 0.000 1.181 1011 Y CB -0.023 38.445 38.460 0.012 0.000 0.989 1011 Y HN 0.091 nan 8.280 nan 0.000 0.527 1012 L N -0.498 120.846 121.223 0.203 0.000 2.005 1012 L HA -0.248 4.092 4.340 0.000 0.000 0.207 1012 L C 2.611 179.554 176.870 0.122 0.000 1.072 1012 L CA 1.365 56.288 54.840 0.139 0.000 0.744 1012 L CB -0.510 41.612 42.059 0.105 0.000 0.895 1012 L HN 0.130 nan 8.230 nan 0.000 0.433 1013 R N -0.440 120.117 120.500 0.096 0.000 2.105 1013 R HA -0.169 4.171 4.340 0.000 0.000 0.239 1013 R C 2.225 178.586 176.300 0.101 0.000 1.135 1013 R CA 1.993 58.136 56.100 0.072 0.000 0.967 1013 R CB -0.232 30.082 30.300 0.025 0.000 0.861 1013 R HN 0.294 nan 8.270 nan 0.000 0.442 1014 T N 1.170 115.759 114.554 0.059 0.000 2.708 1014 T HA -0.118 4.232 4.350 0.000 0.000 0.266 1014 T C 1.809 176.531 174.700 0.037 0.000 1.037 1014 T CA 1.559 63.669 62.100 0.016 0.000 1.146 1014 T CB -0.114 68.708 68.868 -0.077 0.000 0.865 1014 T HN 0.197 nan 8.240 nan 0.000 0.435 1015 I N -0.141 120.461 120.570 0.054 0.000 2.099 1015 I HA -0.214 3.956 4.170 0.000 0.000 0.239 1015 I C 2.249 178.422 176.117 0.093 0.000 1.066 1015 I CA 1.745 63.080 61.300 0.059 0.000 1.324 1015 I CB -0.521 37.525 38.000 0.077 0.000 1.037 1015 I HN 0.230 nan 8.210 nan 0.000 0.401 1016 Y N 2.025 122.332 120.300 0.011 0.000 2.053 1016 Y HA -0.333 4.217 4.550 0.000 0.000 0.277 1016 Y C 2.545 178.449 175.900 0.007 0.000 1.159 1016 Y CA 2.042 60.150 58.100 0.013 0.000 1.125 1016 Y CB -0.437 38.036 38.460 0.021 0.000 0.969 1016 Y HN 0.172 nan 8.280 nan 0.000 0.492 1017 E N -0.438 119.933 120.200 0.284 0.000 2.085 1017 E HA -0.245 4.106 4.350 0.000 0.000 0.194 1017 E C 2.090 178.698 176.600 0.013 0.000 0.994 1017 E CA 1.211 57.701 56.400 0.150 0.000 0.801 1017 E CB -0.377 29.404 29.700 0.134 0.000 0.743 1017 E HN 0.341 nan 8.360 nan 0.000 0.453 1018 L N 1.807 123.034 121.223 0.008 0.000 2.013 1018 L HA -0.228 4.112 4.340 0.000 0.000 0.212 1018 L C 2.016 178.853 176.870 -0.055 0.000 1.073 1018 L CA 1.800 56.626 54.840 -0.022 0.000 0.753 1018 L CB -0.732 41.315 42.059 -0.019 0.000 0.890 1018 L HN 0.138 nan 8.230 nan 0.000 0.432 1019 E N -0.880 119.266 120.200 -0.089 0.000 2.085 1019 E HA -0.244 4.106 4.350 0.000 0.000 0.194 1019 E C 1.972 178.479 176.600 -0.156 0.000 0.994 1019 E CA 1.286 57.609 56.400 -0.129 0.000 0.801 1019 E CB -0.137 29.457 29.700 -0.176 0.000 0.743 1019 E HN 0.605 nan 8.360 nan 0.000 0.453 1020 E N 0.930 121.005 120.200 -0.208 0.000 2.085 1020 E HA -0.209 4.141 4.350 0.000 0.000 0.194 1020 E C 1.819 178.370 176.600 -0.081 0.000 0.994 1020 E CA 1.060 57.362 56.400 -0.162 0.000 0.801 1020 E CB -0.094 29.528 29.700 -0.129 0.000 0.743 1020 E HN 0.369 nan 8.360 nan 0.000 0.453 1021 E N -0.260 119.905 120.200 -0.058 0.000 2.478 1021 E HA -0.006 4.345 4.350 0.000 0.000 0.198 1021 E C 0.746 177.323 176.600 -0.039 0.000 1.046 1021 E CA 0.302 56.679 56.400 -0.037 0.000 0.870 1021 E CB 0.020 29.704 29.700 -0.027 0.000 0.818 1021 E HN 0.316 nan 8.360 nan 0.000 0.527 1022 G N 1.348 110.117 108.800 -0.051 0.000 2.351 1022 G HA2 -0.246 3.715 3.960 0.000 0.000 0.297 1022 G HA3 -0.246 3.715 3.960 0.000 0.000 0.297 1022 G C -0.253 174.626 174.900 -0.034 0.000 1.054 1022 G CA 0.117 45.191 45.100 -0.044 0.000 1.123 1022 G HN 0.143 nan 8.290 nan 0.000 0.512 1023 V N 0.590 120.483 119.914 -0.035 0.000 2.577 1023 V HA 0.481 4.602 4.120 0.000 0.000 0.303 1023 V C 0.847 176.925 176.094 -0.027 0.000 1.042 1023 V CA -0.468 61.815 62.300 -0.028 0.000 0.872 1023 V CB 1.939 33.746 31.823 -0.026 0.000 0.998 1023 V HN 0.484 nan 8.190 nan 0.000 0.423 1024 T N 7.887 122.428 114.554 -0.022 0.000 2.866 1024 T HA 0.079 4.429 4.350 0.000 0.000 0.293 1024 T C -2.153 172.536 174.700 -0.018 0.000 1.005 1024 T CA 0.066 62.155 62.100 -0.019 0.000 1.162 1024 T CB 0.306 69.165 68.868 -0.014 0.000 0.968 1024 T HN 0.523 nan 8.240 nan 0.000 0.530 1025 P HA 0.318 nan 4.420 nan 0.000 0.277 1025 P C -0.807 176.487 177.300 -0.010 0.000 1.354 1025 P CA -0.150 62.941 63.100 -0.014 0.000 0.891 1025 P CB 0.246 31.941 31.700 -0.007 0.000 1.058 1026 L N 3.965 125.179 121.223 -0.016 0.000 2.346 1026 L HA 0.401 4.742 4.340 0.000 0.000 0.274 1026 L C 1.916 178.774 176.870 -0.019 0.000 1.007 1026 L CA -1.027 53.806 54.840 -0.011 0.000 0.818 1026 L CB 1.875 43.928 42.059 -0.010 0.000 1.284 1026 L HN 0.129 nan 8.230 nan 0.000 0.424 1027 R N 1.850 122.346 120.500 -0.006 0.000 2.113 1027 R HA -0.227 4.114 4.340 0.000 0.000 0.244 1027 R C 2.076 178.359 176.300 -0.028 0.000 1.142 1027 R CA 1.917 58.011 56.100 -0.010 0.000 0.953 1027 R CB -0.601 29.713 30.300 0.023 0.000 0.860 1027 R HN 0.846 nan 8.270 nan 0.000 0.438 1028 A N 0.686 123.496 122.820 -0.017 0.000 2.084 1028 A HA -0.181 4.139 4.320 0.000 0.000 0.221 1028 A C 1.844 179.408 177.584 -0.033 0.000 1.161 1028 A CA 1.403 53.428 52.037 -0.019 0.000 0.653 1028 A CB -0.313 18.680 19.000 -0.012 0.000 0.802 1028 A HN 0.087 nan 8.150 nan 0.000 0.457 1029 R N -0.544 119.931 120.500 -0.042 0.000 2.075 1029 R HA 0.129 4.470 4.340 0.000 0.000 0.226 1029 R C 1.984 178.235 176.300 -0.081 0.000 1.114 1029 R CA 1.047 57.117 56.100 -0.051 0.000 0.972 1029 R CB -0.759 29.515 30.300 -0.044 0.000 0.869 1029 R HN 0.647 nan 8.270 nan 0.000 0.437 1030 I N 0.797 121.294 120.570 -0.122 0.000 2.226 1030 I HA -0.253 3.918 4.170 0.000 0.000 0.245 1030 I C 2.471 178.480 176.117 -0.180 0.000 1.100 1030 I CA 1.201 62.368 61.300 -0.222 0.000 1.374 1030 I CB -0.492 37.273 38.000 -0.392 0.000 1.057 1030 I HN 0.069 nan 8.210 nan 0.000 0.413 1031 A N 1.067 123.819 122.820 -0.113 0.000 1.869 1031 A HA -0.308 4.013 4.320 0.000 0.000 0.218 1031 A C 2.173 179.729 177.584 -0.048 0.000 1.203 1031 A CA 2.353 54.354 52.037 -0.060 0.000 0.638 1031 A CB -0.859 18.124 19.000 -0.029 0.000 0.831 1031 A HN 0.505 nan 8.150 nan 0.000 0.450 1032 E N -0.643 119.530 120.200 -0.044 0.000 2.038 1032 E HA -0.219 4.132 4.350 0.000 0.000 0.195 1032 E C 2.320 178.899 176.600 -0.035 0.000 1.000 1032 E CA 1.429 57.810 56.400 -0.032 0.000 0.803 1032 E CB -0.266 29.416 29.700 -0.030 0.000 0.750 1032 E HN 0.581 nan 8.360 nan 0.000 0.448 1033 R N 0.382 120.851 120.500 -0.051 0.000 2.115 1033 R HA -0.026 4.314 4.340 0.000 0.000 0.230 1033 R C 1.920 178.195 176.300 -0.041 0.000 1.111 1033 R CA 0.854 56.926 56.100 -0.046 0.000 0.976 1033 R CB -0.114 30.152 30.300 -0.057 0.000 0.870 1033 R HN 0.205 nan 8.270 nan 0.000 0.445 1034 L N 0.597 121.784 121.223 -0.061 0.000 2.769 1034 L HA 0.175 4.515 4.340 0.000 0.000 0.240 1034 L C -0.415 176.453 176.870 -0.003 0.000 1.163 1034 L CA -0.171 54.650 54.840 -0.032 0.000 0.962 1034 L CB -0.049 41.974 42.059 -0.060 0.000 1.258 1034 L HN 0.116 nan 8.230 nan 0.000 0.513 1035 E N 1.800 121.995 120.200 -0.009 0.000 2.246 1035 E HA -0.224 4.126 4.350 0.000 0.000 0.173 1035 E C -0.351 176.259 176.600 0.016 0.000 1.532 1035 E CA 0.455 56.857 56.400 0.003 0.000 0.672 1035 E CB -0.846 28.859 29.700 0.009 0.000 1.078 1035 E HN 0.557 nan 8.360 nan 0.000 0.338 1036 Q N -0.181 119.629 119.800 0.018 0.000 2.451 1036 Q HA 0.465 4.805 4.340 0.000 0.000 0.281 1036 Q C -0.183 175.836 176.000 0.031 0.000 1.099 1036 Q CA -0.778 55.048 55.803 0.039 0.000 0.806 1036 Q CB 1.970 30.755 28.738 0.079 0.000 1.419 1036 Q HN 0.293 nan 8.270 nan 0.000 0.427 1037 S N -0.497 115.223 115.700 0.034 0.000 2.562 1037 S HA 0.132 4.603 4.470 0.000 0.000 0.281 1037 S C 1.240 175.859 174.600 0.032 0.000 1.333 1037 S CA -0.017 58.199 58.200 0.027 0.000 1.052 1037 S CB 0.970 64.185 63.200 0.024 0.000 0.884 1037 S HN 0.859 nan 8.310 nan 0.000 0.506 1038 G N 3.011 111.825 108.800 0.023 0.000 2.505 1038 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 1038 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 1038 G C -1.007 173.913 174.900 0.033 0.000 1.145 1038 G CA 0.983 46.097 45.100 0.024 0.000 0.761 1038 G HN 0.688 nan 8.290 nan 0.000 0.571 1039 P HA 0.010 nan 4.420 nan 0.000 0.216 1039 P C 2.096 179.419 177.300 0.037 0.000 1.153 1039 P CA 1.519 64.636 63.100 0.028 0.000 0.844 1039 P CB -0.144 31.568 31.700 0.020 0.000 0.787 1040 T N -0.663 113.918 114.554 0.045 0.000 2.746 1040 T HA -0.105 4.245 4.350 0.000 0.000 0.267 1040 T C 1.815 176.572 174.700 0.095 0.000 1.039 1040 T CA 1.274 63.407 62.100 0.055 0.000 1.142 1040 T CB -0.981 67.923 68.868 0.061 0.000 0.866 1040 T HN -0.127 nan 8.240 nan 0.000 0.444 1041 V N 1.459 121.452 119.914 0.132 0.000 2.295 1041 V HA -0.173 3.947 4.120 0.000 0.000 0.246 1041 V C 2.702 178.903 176.094 0.178 0.000 1.049 1041 V CA 1.897 64.333 62.300 0.226 0.000 1.024 1041 V CB -0.858 31.051 31.823 0.144 0.000 0.648 1041 V HN 0.430 nan 8.190 nan 0.000 0.447 1042 S N -0.838 114.920 115.700 0.097 0.000 2.368 1042 S HA -0.298 4.173 4.470 0.000 0.000 0.225 1042 S C 1.997 176.625 174.600 0.046 0.000 1.030 1042 S CA 1.789 60.030 58.200 0.068 0.000 0.999 1042 S CB -0.372 62.853 63.200 0.043 0.000 0.844 1042 S HN 0.670 nan 8.310 nan 0.000 0.459 1043 Q N 0.463 120.283 119.800 0.033 0.000 2.096 1043 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 1043 Q C 1.885 177.874 176.000 -0.020 0.000 0.982 1043 Q CA 1.704 57.511 55.803 0.006 0.000 0.850 1043 Q CB -0.220 28.520 28.738 0.003 0.000 0.901 1043 Q HN 0.488 nan 8.270 nan 0.000 0.422 1044 T N 0.019 114.552 114.554 -0.034 0.000 2.770 1044 T HA -0.067 4.283 4.350 0.000 0.000 0.258 1044 T C 1.870 176.502 174.700 -0.113 0.000 1.039 1044 T CA 1.188 63.198 62.100 -0.149 0.000 1.143 1044 T CB -0.219 68.424 68.868 -0.375 0.000 0.866 1044 T HN 0.100 nan 8.240 nan 0.000 0.428 1045 V N 2.005 121.928 119.914 0.015 0.000 2.453 1045 V HA -0.242 3.878 4.120 0.000 0.000 0.252 1045 V C 2.742 178.848 176.094 0.019 0.000 1.068 1045 V CA 1.706 64.047 62.300 0.068 0.000 1.070 1045 V CB -1.271 30.630 31.823 0.130 0.000 0.664 1045 V HN 0.526 nan 8.190 nan 0.000 0.461 1046 A N 0.096 122.919 122.820 0.006 0.000 1.828 1046 A HA -0.232 4.088 4.320 0.000 0.000 0.215 1046 A C 2.347 179.921 177.584 -0.017 0.000 1.203 1046 A CA 1.927 53.964 52.037 -0.001 0.000 0.614 1046 A CB -0.648 18.350 19.000 -0.002 0.000 0.844 1046 A HN 0.450 nan 8.150 nan 0.000 0.445 1047 R N -1.180 119.298 120.500 -0.036 0.000 2.140 1047 R HA -0.230 4.110 4.340 0.000 0.000 0.250 1047 R C 2.309 178.585 176.300 -0.039 0.000 1.150 1047 R CA 2.064 58.139 56.100 -0.043 0.000 0.966 1047 R CB -0.522 29.738 30.300 -0.066 0.000 0.869 1047 R HN 0.602 nan 8.270 nan 0.000 0.445 1048 M N -0.294 119.279 119.600 -0.046 0.000 2.086 1048 M HA -0.191 4.289 4.480 0.000 0.000 0.261 1048 M C 2.278 178.577 176.300 -0.002 0.000 1.067 1048 M CA 1.624 56.908 55.300 -0.026 0.000 1.116 1048 M CB -0.245 32.345 32.600 -0.016 0.000 1.348 1048 M HN 0.171 nan 8.290 nan 0.000 0.407 1049 E N 0.366 120.569 120.200 0.006 0.000 2.204 1049 E HA -0.224 4.127 4.350 0.000 0.000 0.194 1049 E C 2.073 178.676 176.600 0.005 0.000 0.989 1049 E CA 0.917 57.324 56.400 0.012 0.000 0.824 1049 E CB 0.038 29.747 29.700 0.015 0.000 0.756 1049 E HN 0.335 nan 8.360 nan 0.000 0.477 1050 R N 0.448 120.946 120.500 -0.002 0.000 2.075 1050 R HA -0.120 4.220 4.340 0.000 0.000 0.232 1050 R C 0.595 176.892 176.300 -0.004 0.000 1.126 1050 R CA 1.759 57.856 56.100 -0.004 0.000 0.963 1050 R CB 0.046 30.340 30.300 -0.010 0.000 0.858 1050 R HN 0.130 nan 8.270 nan 0.000 0.435 1051 D N -0.185 120.211 120.400 -0.006 0.000 2.336 1051 D HA 0.109 4.749 4.640 0.000 0.000 0.228 1051 D C 0.240 176.541 176.300 0.002 0.000 1.120 1051 D CA 0.784 54.782 54.000 -0.005 0.000 0.839 1051 D CB 0.370 41.163 40.800 -0.010 0.000 0.932 1051 D HN 0.479 nan 8.370 nan 0.000 0.509 1052 G N 1.491 110.294 108.800 0.005 0.000 2.370 1052 G HA2 -0.266 3.694 3.960 0.000 0.000 0.293 1052 G HA3 -0.266 3.694 3.960 0.000 0.000 0.293 1052 G C 0.647 175.556 174.900 0.016 0.000 0.992 1052 G CA 0.065 45.171 45.100 0.011 0.000 1.247 1052 G HN 0.436 nan 8.290 nan 0.000 0.505 1053 L N -1.092 120.143 121.223 0.020 0.000 2.840 1053 L HA 0.500 4.841 4.340 0.000 0.000 0.249 1053 L C 0.891 177.784 176.870 0.039 0.000 1.119 1053 L CA 0.214 55.071 54.840 0.029 0.000 0.930 1053 L CB 0.897 42.972 42.059 0.028 0.000 1.295 1053 L HN 0.396 nan 8.230 nan 0.000 0.534 1054 V N -0.519 119.417 119.914 0.036 0.000 3.258 1054 V HA 0.568 4.688 4.120 0.000 0.000 0.299 1054 V C -1.778 174.335 176.094 0.032 0.000 1.376 1054 V CA -0.540 61.785 62.300 0.042 0.000 1.063 1054 V CB 3.062 34.920 31.823 0.059 0.000 1.103 1054 V HN -0.300 nan 8.190 nan 0.000 0.451 1055 V N 3.353 123.286 119.914 0.031 0.000 2.733 1055 V HA 0.466 4.586 4.120 0.000 0.000 0.306 1055 V C -0.641 175.468 176.094 0.025 0.000 1.084 1055 V CA -0.652 61.662 62.300 0.024 0.000 0.905 1055 V CB 2.099 33.934 31.823 0.020 0.000 1.010 1055 V HN 0.691 nan 8.190 nan 0.000 0.424 1056 V N 4.404 124.332 119.914 0.023 0.000 2.389 1056 V HA 0.593 4.713 4.120 0.000 0.000 0.264 1056 V C 0.975 177.078 176.094 0.016 0.000 1.049 1056 V CA -0.105 62.208 62.300 0.022 0.000 0.932 1056 V CB 0.849 32.686 31.823 0.023 0.000 1.011 1056 V HN 1.047 nan 8.190 nan 0.000 0.475 1057 A N 4.546 127.374 122.820 0.014 0.000 2.407 1057 A HA 0.228 4.548 4.320 0.000 0.000 0.257 1057 A C 1.636 179.225 177.584 0.009 0.000 1.131 1057 A CA 0.533 52.576 52.037 0.010 0.000 0.803 1057 A CB -0.062 18.943 19.000 0.008 0.000 1.083 1057 A HN 0.789 nan 8.150 nan 0.000 0.512 1058 S N 0.009 115.713 115.700 0.007 0.000 2.461 1058 S HA -0.068 4.402 4.470 0.000 0.000 0.228 1058 S C 0.992 175.595 174.600 0.005 0.000 1.005 1058 S CA 1.013 59.216 58.200 0.006 0.000 0.942 1058 S CB -0.201 63.002 63.200 0.005 0.000 0.776 1058 S HN 0.851 nan 8.310 nan 0.000 0.514 1059 D N 0.392 120.794 120.400 0.004 0.000 2.358 1059 D HA 0.117 4.757 4.640 0.000 0.000 0.224 1059 D C 0.452 176.755 176.300 0.004 0.000 1.123 1059 D CA -0.145 53.857 54.000 0.003 0.000 0.833 1059 D CB -0.157 40.644 40.800 0.001 0.000 0.946 1059 D HN 0.181 nan 8.370 nan 0.000 0.505 1060 R N -0.565 119.939 120.500 0.006 0.000 3.922 1060 R HA -0.153 4.187 4.340 0.000 0.000 0.447 1060 R C 0.120 176.425 176.300 0.008 0.000 1.035 1060 R CA 1.024 57.129 56.100 0.008 0.000 1.289 1060 R CB -2.492 27.812 30.300 0.006 0.000 1.906 1060 R HN 0.455 nan 8.270 nan 0.000 0.540 1061 S N 0.875 116.579 115.700 0.007 0.000 2.592 1061 S HA 0.511 4.981 4.470 0.000 0.000 0.271 1061 S C 0.516 175.124 174.600 0.013 0.000 1.326 1061 S CA -0.833 57.370 58.200 0.006 0.000 1.024 1061 S CB 1.264 64.465 63.200 0.002 0.000 0.921 1061 S HN 0.250 nan 8.310 nan 0.000 0.527 1062 L N 2.531 123.763 121.223 0.015 0.000 2.265 1062 L HA 0.354 4.694 4.340 0.000 0.000 0.288 1062 L C 0.039 176.924 176.870 0.025 0.000 1.058 1062 L CA -0.459 54.397 54.840 0.026 0.000 0.809 1062 L CB 0.656 42.736 42.059 0.034 0.000 1.179 1062 L HN 0.606 nan 8.230 nan 0.000 0.429 1063 Q N 4.989 124.806 119.800 0.027 0.000 2.394 1063 Q HA 0.448 4.789 4.340 0.000 0.000 0.259 1063 Q C -0.436 175.585 176.000 0.035 0.000 1.021 1063 Q CA -0.285 55.534 55.803 0.026 0.000 0.805 1063 Q CB 2.249 30.999 28.738 0.019 0.000 1.226 1063 Q HN 0.629 nan 8.270 nan 0.000 0.476 1064 M N 1.952 121.578 119.600 0.043 0.000 2.239 1064 M HA 0.081 4.561 4.480 0.000 0.000 0.348 1064 M C 0.896 177.222 176.300 0.043 0.000 1.239 1064 M CA 0.203 55.535 55.300 0.053 0.000 1.114 1064 M CB 0.447 33.090 32.600 0.073 0.000 1.641 1064 M HN 0.504 nan 8.290 nan 0.000 0.453 1065 T N 0.325 114.903 114.554 0.040 0.000 2.816 1065 T HA 0.271 4.621 4.350 0.000 0.000 0.282 1065 T C -2.058 172.663 174.700 0.035 0.000 0.993 1065 T CA -1.634 60.485 62.100 0.032 0.000 0.994 1065 T CB 0.611 69.495 68.868 0.026 0.000 1.025 1065 T HN 0.379 nan 8.240 nan 0.000 0.529 1066 P HA -0.136 nan 4.420 nan 0.000 0.216 1066 P C 1.664 178.983 177.300 0.032 0.000 1.157 1066 P CA 1.544 64.662 63.100 0.031 0.000 0.880 1066 P CB -0.331 31.384 31.700 0.024 0.000 0.791 1067 T N -1.248 113.322 114.554 0.027 0.000 2.674 1067 T HA -0.133 4.218 4.350 0.000 0.000 0.265 1067 T C 2.041 176.761 174.700 0.032 0.000 1.039 1067 T CA 1.799 63.914 62.100 0.025 0.000 1.150 1067 T CB -1.526 67.355 68.868 0.020 0.000 0.864 1067 T HN 0.190 nan 8.240 nan 0.000 0.427 1068 G N 1.206 110.029 108.800 0.038 0.000 2.469 1068 G HA2 -0.313 3.647 3.960 0.000 0.000 0.219 1068 G HA3 -0.313 3.647 3.960 0.000 0.000 0.219 1068 G C 1.614 176.551 174.900 0.062 0.000 1.150 1068 G CA 1.053 46.183 45.100 0.050 0.000 0.763 1068 G HN 0.429 nan 8.290 nan 0.000 0.561 1069 R N -0.439 120.102 120.500 0.068 0.000 2.092 1069 R HA -0.038 4.302 4.340 0.000 0.000 0.231 1069 R C 2.726 179.065 176.300 0.065 0.000 1.119 1069 R CA 1.667 57.823 56.100 0.093 0.000 0.970 1069 R CB -0.379 29.978 30.300 0.094 0.000 0.864 1069 R HN 0.335 nan 8.270 nan 0.000 0.440 1070 T N 1.291 115.871 114.554 0.043 0.000 2.746 1070 T HA -0.109 4.241 4.350 0.000 0.000 0.267 1070 T C 1.710 176.415 174.700 0.009 0.000 1.039 1070 T CA 1.355 63.471 62.100 0.025 0.000 1.142 1070 T CB -0.079 68.802 68.868 0.022 0.000 0.866 1070 T HN 0.167 nan 8.240 nan 0.000 0.444 1071 L N 0.761 121.992 121.223 0.014 0.000 2.027 1071 L HA -0.023 4.318 4.340 0.000 0.000 0.206 1071 L C 3.141 180.000 176.870 -0.019 0.000 1.074 1071 L CA 1.157 56.000 54.840 0.006 0.000 0.745 1071 L CB -0.943 41.129 42.059 0.022 0.000 0.898 1071 L HN 0.214 nan 8.230 nan 0.000 0.433 1072 A N 0.639 123.451 122.820 -0.014 0.000 1.869 1072 A HA -0.289 4.031 4.320 0.000 0.000 0.218 1072 A C 2.395 179.828 177.584 -0.251 0.000 1.203 1072 A CA 2.959 54.949 52.037 -0.078 0.000 0.638 1072 A CB -1.306 17.706 19.000 0.021 0.000 0.831 1072 A HN 0.480 nan 8.150 nan 0.000 0.450 1073 T N 0.411 114.830 114.554 -0.224 0.000 2.720 1073 T HA -0.050 4.301 4.350 0.000 0.000 0.268 1073 T C 2.150 176.750 174.700 -0.166 0.000 1.037 1073 T CA 1.900 63.842 62.100 -0.263 0.000 1.144 1073 T CB -0.703 68.116 68.868 -0.082 0.000 0.864 1073 T HN 0.697 nan 8.240 nan 0.000 0.444 1074 A N 1.521 124.287 122.820 -0.090 0.000 1.841 1074 A HA -0.097 4.223 4.320 0.000 0.000 0.216 1074 A C 2.653 180.200 177.584 -0.062 0.000 1.199 1074 A CA 1.945 53.949 52.037 -0.054 0.000 0.621 1074 A CB -1.310 17.675 19.000 -0.025 0.000 0.835 1074 A HN 0.333 nan 8.150 nan 0.000 0.445 1075 V N -0.582 119.295 119.914 -0.062 0.000 2.252 1075 V HA -0.368 3.752 4.120 0.000 0.000 0.249 1075 V C 2.598 178.647 176.094 -0.075 0.000 1.056 1075 V CA 2.706 64.973 62.300 -0.055 0.000 1.022 1075 V CB -0.817 30.990 31.823 -0.025 0.000 0.641 1075 V HN 0.646 nan 8.190 nan 0.000 0.445 1076 M N -0.214 119.296 119.600 -0.149 0.000 2.106 1076 M HA -0.221 4.259 4.480 0.000 0.000 0.259 1076 M C 2.208 178.480 176.300 -0.046 0.000 1.068 1076 M CA 1.992 57.201 55.300 -0.152 0.000 1.100 1076 M CB -0.597 31.743 32.600 -0.432 0.000 1.351 1076 M HN 0.158 nan 8.290 nan 0.000 0.404 1077 R N -0.398 120.061 120.500 -0.069 0.000 2.073 1077 R HA -0.133 4.208 4.340 0.000 0.000 0.234 1077 R C 2.039 178.329 176.300 -0.016 0.000 1.134 1077 R CA 1.775 57.855 56.100 -0.032 0.000 0.952 1077 R CB -0.099 30.180 30.300 -0.035 0.000 0.850 1077 R HN 0.383 nan 8.270 nan 0.000 0.433 1078 K N -1.259 119.132 120.400 -0.015 0.000 2.148 1078 K HA -0.205 4.115 4.320 0.000 0.000 0.204 1078 K C 2.001 178.596 176.600 -0.009 0.000 1.050 1078 K CA 1.520 57.802 56.287 -0.008 0.000 0.942 1078 K CB -0.311 32.182 32.500 -0.011 0.000 0.724 1078 K HN 0.304 nan 8.250 nan 0.000 0.446 1079 H N 1.645 120.656 119.070 -0.100 0.000 2.319 1079 H HA -0.072 4.484 4.556 0.000 0.000 0.299 1079 H C 1.975 177.238 175.328 -0.108 0.000 1.092 1079 H CA 1.894 57.863 56.048 -0.132 0.000 1.302 1079 H CB 0.142 29.816 29.762 -0.146 0.000 1.373 1079 H HN 0.032 nan 8.280 nan 0.000 0.497 1080 R N -0.373 120.022 120.500 -0.175 0.000 2.062 1080 R HA -0.053 4.287 4.340 0.000 0.000 0.231 1080 R C 2.695 178.900 176.300 -0.158 0.000 1.136 1080 R CA 1.494 57.478 56.100 -0.193 0.000 0.948 1080 R CB -0.428 29.842 30.300 -0.050 0.000 0.845 1080 R HN 0.289 nan 8.270 nan 0.000 0.430 1081 L N 0.250 121.419 121.223 -0.089 0.000 2.127 1081 L HA -0.220 4.121 4.340 0.000 0.000 0.211 1081 L C 2.538 179.367 176.870 -0.069 0.000 1.089 1081 L CA 1.351 56.157 54.840 -0.057 0.000 0.757 1081 L CB -0.429 41.617 42.059 -0.021 0.000 0.899 1081 L HN 0.304 nan 8.230 nan 0.000 0.434 1082 A N -0.594 122.166 122.820 -0.101 0.000 1.855 1082 A HA -0.180 4.140 4.320 0.000 0.000 0.213 1082 A C 2.195 179.623 177.584 -0.259 0.000 1.195 1082 A CA 1.239 53.212 52.037 -0.107 0.000 0.610 1082 A CB -0.424 18.542 19.000 -0.057 0.000 0.837 1082 A HN 0.364 nan 8.150 nan 0.000 0.444 1083 E N -0.727 119.258 120.200 -0.358 0.000 2.130 1083 E HA -0.259 4.092 4.350 0.000 0.000 0.196 1083 E C 2.257 178.722 176.600 -0.226 0.000 0.998 1083 E CA 1.467 57.654 56.400 -0.356 0.000 0.806 1083 E CB -0.074 29.369 29.700 -0.429 0.000 0.738 1083 E HN 0.502 nan 8.360 nan 0.000 0.459 1084 R N 0.687 121.083 120.500 -0.172 0.000 2.082 1084 R HA -0.127 4.213 4.340 0.000 0.000 0.228 1084 R C 2.332 178.572 176.300 -0.100 0.000 1.140 1084 R CA 1.105 57.140 56.100 -0.109 0.000 0.920 1084 R CB -0.833 29.421 30.300 -0.076 0.000 0.828 1084 R HN 0.150 nan 8.270 nan 0.000 0.430 1085 L N 1.018 122.192 121.223 -0.081 0.000 2.085 1085 L HA -0.260 4.080 4.340 0.000 0.000 0.218 1085 L C 1.926 178.741 176.870 -0.091 0.000 1.080 1085 L CA 1.977 56.788 54.840 -0.048 0.000 0.776 1085 L CB -0.882 41.186 42.059 0.014 0.000 0.891 1085 L HN 0.418 nan 8.230 nan 0.000 0.437 1086 L N -1.600 119.507 121.223 -0.192 0.000 2.156 1086 L HA -0.159 4.181 4.340 0.000 0.000 0.208 1086 L C 2.322 179.104 176.870 -0.145 0.000 1.095 1086 L CA 1.361 56.059 54.840 -0.237 0.000 0.770 1086 L CB -0.624 41.199 42.059 -0.394 0.000 0.914 1086 L HN 0.223 nan 8.230 nan 0.000 0.439 1087 T N -1.399 113.084 114.554 -0.119 0.000 2.953 1087 T HA -0.060 4.290 4.350 0.000 0.000 0.247 1087 T C 1.316 175.983 174.700 -0.054 0.000 1.029 1087 T CA 0.700 62.752 62.100 -0.080 0.000 1.144 1087 T CB 0.063 68.887 68.868 -0.074 0.000 0.870 1087 T HN 0.213 nan 8.240 nan 0.000 0.446 1088 D N 1.721 122.091 120.400 -0.050 0.000 2.081 1088 D HA -0.044 4.596 4.640 0.000 0.000 0.194 1088 D C 2.131 178.417 176.300 -0.023 0.000 0.986 1088 D CA 1.251 55.232 54.000 -0.032 0.000 0.837 1088 D CB -0.413 40.370 40.800 -0.028 0.000 0.985 1088 D HN 0.502 nan 8.370 nan 0.000 0.448 1089 I N -1.892 118.667 120.570 -0.018 0.000 2.585 1089 I HA 0.050 4.221 4.170 0.000 0.000 0.254 1089 I C 2.190 178.305 176.117 -0.004 0.000 1.129 1089 I CA 0.658 61.954 61.300 -0.006 0.000 1.455 1089 I CB -0.218 37.785 38.000 0.005 0.000 1.111 1089 I HN -0.123 nan 8.210 nan 0.000 0.433 1090 I N 2.072 122.635 120.570 -0.012 0.000 2.333 1090 I HA 0.090 4.260 4.170 0.000 0.000 0.246 1090 I C 1.339 177.445 176.117 -0.019 0.000 1.106 1090 I CA 1.118 62.413 61.300 -0.008 0.000 1.411 1090 I CB -0.690 37.300 38.000 -0.016 0.000 1.082 1090 I HN 0.516 nan 8.210 nan 0.000 0.420 1091 G N 2.858 111.637 108.800 -0.034 0.000 2.462 1091 G HA2 -0.213 3.747 3.960 0.000 0.000 0.283 1091 G HA3 -0.213 3.747 3.960 0.000 0.000 0.283 1091 G C -0.688 174.191 174.900 -0.035 0.000 1.043 1091 G CA -0.135 44.946 45.100 -0.032 0.000 1.300 1091 G HN 0.214 nan 8.290 nan 0.000 0.518 1092 L N 0.757 121.948 121.223 -0.053 0.000 2.334 1092 L HA 0.814 5.154 4.340 0.000 0.000 0.273 1092 L C 0.376 177.218 176.870 -0.046 0.000 1.013 1092 L CA -1.109 53.699 54.840 -0.053 0.000 0.816 1092 L CB 1.597 43.605 42.059 -0.084 0.000 1.278 1092 L HN 0.344 nan 8.230 nan 0.000 0.431 1093 D N 2.678 123.058 120.400 -0.032 0.000 2.772 1093 D HA -0.168 4.472 4.640 0.000 0.000 0.227 1093 D C 1.255 177.537 176.300 -0.030 0.000 1.114 1093 D CA 0.630 54.615 54.000 -0.025 0.000 0.832 1093 D CB 0.438 41.228 40.800 -0.016 0.000 1.154 1093 D HN 0.582 nan 8.370 nan 0.000 0.514 1094 I N 4.081 124.635 120.570 -0.027 0.000 2.315 1094 I HA -0.279 3.891 4.170 0.000 0.000 0.251 1094 I C 1.592 177.700 176.117 -0.015 0.000 1.125 1094 I CA 1.232 62.516 61.300 -0.026 0.000 1.392 1094 I CB -0.276 37.712 38.000 -0.020 0.000 1.065 1094 I HN 0.499 nan 8.210 nan 0.000 0.424 1095 N N 0.557 119.250 118.700 -0.011 0.000 2.453 1095 N HA -0.117 4.624 4.740 0.000 0.000 0.183 1095 N C 1.097 176.609 175.510 0.004 0.000 1.041 1095 N CA 0.865 53.913 53.050 -0.003 0.000 0.900 1095 N CB -0.110 38.375 38.487 -0.003 0.000 0.961 1095 N HN 0.503 nan 8.380 nan 0.000 0.443 1096 K N 0.130 120.526 120.400 -0.007 0.000 2.414 1096 K HA 0.230 4.550 4.320 0.000 0.000 0.204 1096 K C 1.159 177.741 176.600 -0.030 0.000 1.026 1096 K CA -0.070 56.213 56.287 -0.008 0.000 1.108 1096 K CB 1.028 33.520 32.500 -0.014 0.000 0.855 1096 K HN -0.105 nan 8.250 nan 0.000 0.517 1097 V N 0.126 120.020 119.914 -0.033 0.000 2.488 1097 V HA -0.173 3.947 4.120 0.000 0.000 0.246 1097 V C 1.994 178.052 176.094 -0.061 0.000 1.046 1097 V CA 1.620 63.868 62.300 -0.087 0.000 1.053 1097 V CB -0.407 31.361 31.823 -0.091 0.000 0.679 1097 V HN 0.368 nan 8.190 nan 0.000 0.458 1098 H N 0.862 119.908 119.070 -0.041 0.000 2.299 1098 H HA -0.143 4.413 4.556 0.000 0.000 0.302 1098 H C 2.187 177.551 175.328 0.061 0.000 1.078 1098 H CA 2.103 58.179 56.048 0.047 0.000 1.323 1098 H CB -0.101 29.710 29.762 0.082 0.000 1.381 1098 H HN 0.420 nan 8.280 nan 0.000 0.498 1099 D N 0.039 120.521 120.400 0.137 0.000 2.116 1099 D HA -0.197 4.443 4.640 0.000 0.000 0.193 1099 D C 2.037 178.346 176.300 0.016 0.000 0.998 1099 D CA 1.580 55.630 54.000 0.083 0.000 0.836 1099 D CB -0.215 40.627 40.800 0.071 0.000 0.951 1099 D HN 0.457 nan 8.370 nan 0.000 0.449 1100 E N 1.086 121.246 120.200 -0.067 0.000 2.051 1100 E HA -0.108 4.242 4.350 0.000 0.000 0.192 1100 E C 1.975 178.420 176.600 -0.259 0.000 0.991 1100 E CA 1.435 57.735 56.400 -0.167 0.000 0.799 1100 E CB -0.325 29.174 29.700 -0.335 0.000 0.748 1100 E HN 0.189 nan 8.360 nan 0.000 0.449 1101 A N 0.604 123.236 122.820 -0.314 0.000 2.070 1101 A HA -0.173 4.147 4.320 0.000 0.000 0.220 1101 A C 1.936 179.517 177.584 -0.006 0.000 1.159 1101 A CA 1.699 53.584 52.037 -0.254 0.000 0.656 1101 A CB -0.592 18.172 19.000 -0.393 0.000 0.800 1101 A HN 0.341 nan 8.150 nan 0.000 0.453 1102 D N -0.647 119.754 120.400 0.003 0.000 2.348 1102 D HA -0.053 4.587 4.640 0.000 0.000 0.216 1102 D C 1.997 178.372 176.300 0.125 0.000 0.970 1102 D CA 0.655 54.670 54.000 0.025 0.000 0.889 1102 D CB -0.047 40.779 40.800 0.044 0.000 0.912 1102 D HN 0.474 nan 8.370 nan 0.000 0.524 1103 R N -1.236 119.378 120.500 0.191 0.000 2.167 1103 R HA 0.030 4.371 4.340 0.000 0.000 0.201 1103 R C 1.889 178.391 176.300 0.338 0.000 1.024 1103 R CA 0.121 56.411 56.100 0.317 0.000 1.053 1103 R CB -0.200 30.298 30.300 0.330 0.000 0.987 1103 R HN 0.193 nan 8.270 nan 0.000 0.493 1104 W N 2.771 124.052 121.300 -0.032 0.000 2.425 1104 W HA -0.079 4.581 4.660 0.000 0.000 0.277 1104 W C 2.022 178.473 176.519 -0.113 0.000 1.231 1104 W CA 0.915 58.229 57.345 -0.051 0.000 1.248 1104 W CB -0.453 28.974 29.460 -0.054 0.000 1.117 1104 W HN 0.266 nan 8.180 nan 0.000 0.568 1105 E N -0.666 119.535 120.200 0.002 0.000 2.171 1105 E HA -0.247 4.104 4.350 0.000 0.000 0.197 1105 E C 1.143 177.572 176.600 -0.285 0.000 0.997 1105 E CA 1.698 57.973 56.400 -0.208 0.000 0.810 1105 E CB -0.896 28.572 29.700 -0.386 0.000 0.738 1105 E HN 0.363 nan 8.360 nan 0.000 0.467 1106 H N 0.379 119.496 119.070 0.079 0.000 2.539 1106 H HA 0.143 4.699 4.556 0.000 0.000 0.269 1106 H C 1.598 176.935 175.328 0.014 0.000 0.980 1106 H CA 0.990 57.061 56.048 0.039 0.000 1.152 1106 H CB 1.067 30.851 29.762 0.038 0.000 1.407 1106 H HN 0.311 nan 8.280 nan 0.000 0.564 1107 V N -3.314 116.634 119.914 0.056 0.000 3.398 1107 V HA 0.276 4.396 4.120 0.000 0.000 0.298 1107 V C 0.574 176.642 176.094 -0.044 0.000 1.496 1107 V CA -0.319 61.976 62.300 -0.008 0.000 1.044 1107 V CB 0.285 32.067 31.823 -0.068 0.000 0.880 1107 V HN 0.019 nan 8.190 nan 0.000 0.443 1108 M N 3.282 122.870 119.600 -0.020 0.000 2.180 1108 M HA 0.514 4.995 4.480 0.000 0.000 0.358 1108 M C 0.529 176.822 176.300 -0.012 0.000 1.233 1108 M CA 0.094 55.383 55.300 -0.018 0.000 1.114 1108 M CB 1.291 33.904 32.600 0.021 0.000 1.594 1108 M HN 0.627 nan 8.290 nan 0.000 0.467 1109 S N 2.727 118.416 115.700 -0.018 0.000 2.632 1109 S HA 0.221 4.692 4.470 0.000 0.000 0.271 1109 S C 0.442 175.039 174.600 -0.006 0.000 1.260 1109 S CA -0.783 57.410 58.200 -0.012 0.000 1.010 1109 S CB 1.005 64.194 63.200 -0.018 0.000 0.965 1109 S HN 0.749 nan 8.310 nan 0.000 0.534 1110 D N 1.454 121.852 120.400 -0.004 0.000 2.116 1110 D HA -0.114 4.527 4.640 0.000 0.000 0.193 1110 D C 1.749 178.048 176.300 -0.003 0.000 0.998 1110 D CA 1.796 55.794 54.000 -0.003 0.000 0.836 1110 D CB -0.436 40.363 40.800 -0.002 0.000 0.951 1110 D HN 0.751 nan 8.370 nan 0.000 0.449 1111 E N 0.221 120.418 120.200 -0.004 0.000 2.058 1111 E HA -0.119 4.231 4.350 0.000 0.000 0.194 1111 E C 2.237 178.835 176.600 -0.003 0.000 0.997 1111 E CA 0.489 56.887 56.400 -0.004 0.000 0.801 1111 E CB -0.380 29.317 29.700 -0.007 0.000 0.746 1111 E HN 0.100 nan 8.360 nan 0.000 0.450 1112 V N 1.080 120.992 119.914 -0.004 0.000 2.913 1112 V HA -0.203 3.917 4.120 0.000 0.000 0.260 1112 V C 2.207 178.305 176.094 0.007 0.000 1.098 1112 V CA 1.643 63.943 62.300 -0.001 0.000 1.121 1112 V CB -0.380 31.439 31.823 -0.007 0.000 0.714 1112 V HN 0.293 nan 8.190 nan 0.000 0.487 1113 E N 0.309 120.512 120.200 0.005 0.000 2.076 1113 E HA -0.175 4.176 4.350 0.000 0.000 0.190 1113 E C 2.438 179.040 176.600 0.004 0.000 0.979 1113 E CA 0.843 57.246 56.400 0.006 0.000 0.807 1113 E CB 0.113 29.814 29.700 0.002 0.000 0.761 1113 E HN 0.582 nan 8.360 nan 0.000 0.454 1114 R N 0.124 120.626 120.500 0.002 0.000 2.062 1114 R HA 0.036 4.376 4.340 0.000 0.000 0.231 1114 R C 2.533 178.835 176.300 0.003 0.000 1.136 1114 R CA 0.856 56.957 56.100 0.002 0.000 0.948 1114 R CB -0.291 30.010 30.300 0.001 0.000 0.845 1114 R HN -0.009 nan 8.270 nan 0.000 0.430 1115 R N 0.645 121.147 120.500 0.003 0.000 2.211 1115 R HA -0.133 4.208 4.340 0.000 0.000 0.240 1115 R C 1.926 178.230 176.300 0.007 0.000 1.144 1115 R CA 0.948 57.050 56.100 0.004 0.000 0.992 1115 R CB -0.322 29.980 30.300 0.004 0.000 0.869 1115 R HN 0.164 nan 8.270 nan 0.000 0.462 1116 L N -0.285 120.944 121.223 0.009 0.000 2.249 1116 L HA -0.008 4.332 4.340 0.000 0.000 0.207 1116 L C 2.153 179.026 176.870 0.006 0.000 1.090 1116 L CA 0.892 55.739 54.840 0.012 0.000 0.802 1116 L CB -0.295 41.775 42.059 0.018 0.000 0.947 1116 L HN -0.140 nan 8.230 nan 0.000 0.453 1117 V N -0.966 118.950 119.914 0.003 0.000 2.626 1117 V HA -0.253 3.867 4.120 0.000 0.000 0.252 1117 V C 2.361 178.456 176.094 0.001 0.000 1.067 1117 V CA 1.621 63.922 62.300 0.001 0.000 1.081 1117 V CB -0.172 31.652 31.823 0.001 0.000 0.686 1117 V HN 0.471 nan 8.190 nan 0.000 0.468 1118 K N 0.025 120.427 120.400 0.002 0.000 1.992 1118 K HA -0.057 4.264 4.320 0.000 0.000 0.210 1118 K C 2.069 178.671 176.600 0.002 0.000 1.036 1118 K CA 1.600 57.889 56.287 0.002 0.000 0.946 1118 K CB -0.757 31.745 32.500 0.003 0.000 0.742 1118 K HN 0.457 nan 8.250 nan 0.000 0.442 1119 V N 0.949 120.865 119.914 0.004 0.000 2.357 1119 V HA -0.208 3.912 4.120 0.000 0.000 0.257 1119 V C 1.044 177.140 176.094 0.003 0.000 1.082 1119 V CA 1.422 63.725 62.300 0.004 0.000 1.078 1119 V CB -1.009 30.818 31.823 0.008 0.000 0.663 1119 V HN 0.139 nan 8.190 nan 0.000 0.455 1120 L N 1.412 122.636 121.223 0.001 0.000 2.278 1120 L HA 0.542 4.882 4.340 0.000 0.000 0.287 1120 L C 0.065 176.934 176.870 -0.003 0.000 1.072 1120 L CA 0.205 55.043 54.840 -0.002 0.000 0.819 1120 L CB 0.779 42.835 42.059 -0.006 0.000 1.176 1120 L HN 0.331 nan 8.230 nan 0.000 0.435 1121 K N 0.000 120.398 120.400 -0.003 0.000 2.780 1121 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1121 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 1121 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 1121 K HN 0.000 nan 8.250 nan 0.000 0.543