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 1g3t_1_B DATA FIRST_RESID 1003 DATA SEQUENCE DLVDTTEMYL RTIYELEEEG VTPLRARIAE RLEQSGPTVS QTVARMERDG DATA SEQUENCE LVVVASDRSL QMTPTGRTLA TAVMRKHRLA ERLLTDIIGL DINKVHDEAS DATA SEQUENCE RWEHVMSDEV ERRLVKVLKD VSRSPFGNPI PGLDELGV 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 1003 D HA 0.000 nan 4.640 nan 0.000 0.175 1003 D C 0.000 176.245 176.300 -0.091 0.000 2.045 1003 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 1003 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 1004 L N 3.221 124.396 121.223 -0.079 0.000 1.987 1004 L HA -0.207 4.133 4.340 -0.000 0.000 0.230 1004 L C 2.789 179.602 176.870 -0.095 0.000 1.089 1004 L CA 2.658 57.446 54.840 -0.087 0.000 0.802 1004 L CB -1.362 40.658 42.059 -0.065 0.000 0.905 1004 L HN 0.721 nan 8.230 nan 0.000 0.441 1005 V N -2.859 117.006 119.914 -0.081 0.000 2.261 1005 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 1005 V C 2.158 178.179 176.094 -0.121 0.000 1.047 1005 V CA 2.022 64.278 62.300 -0.074 0.000 1.015 1005 V CB -1.071 30.723 31.823 -0.048 0.000 0.642 1005 V HN 0.369 nan 8.190 nan 0.000 0.446 1006 D N 0.734 120.999 120.400 -0.225 0.000 2.158 1006 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 1006 D C 2.337 178.472 176.300 -0.275 0.000 0.995 1006 D CA 2.239 55.929 54.000 -0.517 0.000 0.846 1006 D CB -0.637 39.802 40.800 -0.602 0.000 0.941 1006 D HN 0.607 nan 8.370 nan 0.000 0.456 1007 T N -0.070 114.401 114.554 -0.138 0.000 2.737 1007 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 1007 T C 2.051 176.747 174.700 -0.008 0.000 1.038 1007 T CA 1.655 63.724 62.100 -0.052 0.000 1.144 1007 T CB -0.551 68.229 68.868 -0.146 0.000 0.866 1007 T HN 0.140 nan 8.240 nan 0.000 0.434 1008 T N 2.147 116.656 114.554 -0.076 0.000 2.746 1008 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 1008 T C 1.958 176.725 174.700 0.112 0.000 1.039 1008 T CA 1.078 63.168 62.100 -0.017 0.000 1.142 1008 T CB -0.259 68.586 68.868 -0.038 0.000 0.866 1008 T HN 0.516 nan 8.240 nan 0.000 0.444 1009 E N 0.662 120.924 120.200 0.103 0.000 2.110 1009 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 1009 E C 2.156 178.903 176.600 0.245 0.000 0.988 1009 E CA 0.925 57.434 56.400 0.181 0.000 0.804 1009 E CB -0.225 29.631 29.700 0.260 0.000 0.745 1009 E HN 0.466 nan 8.360 nan 0.000 0.458 1010 M N -0.114 119.661 119.600 0.292 0.000 2.132 1010 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 1010 M C 1.795 178.232 176.300 0.229 0.000 1.065 1010 M CA 1.418 56.884 55.300 0.278 0.000 1.122 1010 M CB -0.048 32.730 32.600 0.298 0.000 1.365 1010 M HN 0.036 nan 8.290 nan 0.000 0.411 1011 Y N 0.995 121.331 120.300 0.060 0.000 2.128 1011 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 1011 Y C 2.149 178.081 175.900 0.052 0.000 1.154 1011 Y CA 1.825 59.953 58.100 0.046 0.000 1.149 1011 Y CB -0.838 37.643 38.460 0.034 0.000 0.976 1011 Y HN 0.237 nan 8.280 nan 0.000 0.505 1012 L N -0.806 120.542 121.223 0.209 0.000 2.093 1012 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 1012 L C 2.652 179.598 176.870 0.126 0.000 1.085 1012 L CA 1.314 56.242 54.840 0.147 0.000 0.755 1012 L CB -0.470 41.667 42.059 0.130 0.000 0.904 1012 L HN 0.104 nan 8.230 nan 0.000 0.435 1013 R N -0.183 120.372 120.500 0.091 0.000 2.075 1013 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 1013 R C 2.234 178.569 176.300 0.059 0.000 1.126 1013 R CA 1.937 58.058 56.100 0.035 0.000 0.963 1013 R CB -0.252 30.025 30.300 -0.040 0.000 0.858 1013 R HN 0.249 nan 8.270 nan 0.000 0.435 1014 T N 1.566 116.135 114.554 0.026 0.000 2.652 1014 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 1014 T C 1.879 176.587 174.700 0.014 0.000 1.039 1014 T CA 1.727 63.820 62.100 -0.011 0.000 1.153 1014 T CB -0.207 68.607 68.868 -0.090 0.000 0.863 1014 T HN 0.204 nan 8.240 nan 0.000 0.428 1015 I N -0.150 120.438 120.570 0.029 0.000 2.163 1015 I HA -0.234 3.936 4.170 -0.000 0.000 0.243 1015 I C 2.284 178.440 176.117 0.065 0.000 1.085 1015 I CA 1.675 62.997 61.300 0.036 0.000 1.347 1015 I CB -0.419 37.615 38.000 0.057 0.000 1.044 1015 I HN 0.227 nan 8.210 nan 0.000 0.408 1016 Y N 1.832 122.126 120.300 -0.010 0.000 2.151 1016 Y HA -0.314 4.236 4.550 -0.000 0.000 0.284 1016 Y C 2.426 178.315 175.900 -0.017 0.000 1.166 1016 Y CA 1.952 60.047 58.100 -0.007 0.000 1.163 1016 Y CB -0.269 38.190 38.460 -0.002 0.000 0.974 1016 Y HN 0.213 nan 8.280 nan 0.000 0.511 1017 E N -0.070 120.250 120.200 0.200 0.000 2.047 1017 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 1017 E C 2.286 178.889 176.600 0.004 0.000 0.987 1017 E CA 1.428 57.891 56.400 0.105 0.000 0.799 1017 E CB -0.346 29.387 29.700 0.056 0.000 0.752 1017 E HN 0.472 nan 8.360 nan 0.000 0.449 1018 L N 1.130 122.345 121.223 -0.013 0.000 2.013 1018 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 1018 L C 2.417 179.253 176.870 -0.057 0.000 1.073 1018 L CA 1.425 56.243 54.840 -0.036 0.000 0.753 1018 L CB -0.480 41.558 42.059 -0.036 0.000 0.890 1018 L HN 0.196 nan 8.230 nan 0.000 0.432 1019 E N -0.166 119.981 120.200 -0.089 0.000 2.038 1019 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 1019 E C 2.105 178.621 176.600 -0.140 0.000 1.000 1019 E CA 1.307 57.626 56.400 -0.136 0.000 0.803 1019 E CB -0.121 29.443 29.700 -0.227 0.000 0.750 1019 E HN 0.499 nan 8.360 nan 0.000 0.448 1020 E N 0.669 120.774 120.200 -0.157 0.000 2.130 1020 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 1020 E C 1.691 178.261 176.600 -0.049 0.000 0.998 1020 E CA 1.066 57.407 56.400 -0.097 0.000 0.806 1020 E CB -0.065 29.625 29.700 -0.018 0.000 0.738 1020 E HN 0.338 nan 8.360 nan 0.000 0.459 1021 E N -0.778 119.397 120.200 -0.041 0.000 2.511 1021 E HA 0.002 4.351 4.350 -0.000 0.000 0.196 1021 E C 0.980 177.560 176.600 -0.035 0.000 1.066 1021 E CA 0.308 56.689 56.400 -0.032 0.000 0.871 1021 E CB 0.243 29.924 29.700 -0.032 0.000 0.863 1021 E HN 0.390 nan 8.360 nan 0.000 0.520 1022 G N 0.836 109.610 108.800 -0.044 0.000 2.143 1022 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.249 1022 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.249 1022 G C 0.303 175.181 174.900 -0.037 0.000 0.981 1022 G CA 0.222 45.298 45.100 -0.039 0.000 0.665 1022 G HN 0.168 nan 8.290 nan 0.000 0.528 1023 V N 0.429 120.319 119.914 -0.040 0.000 2.837 1023 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 1023 V C 0.937 177.009 176.094 -0.037 0.000 1.059 1023 V CA -0.054 62.225 62.300 -0.035 0.000 1.004 1023 V CB 1.766 33.568 31.823 -0.035 0.000 1.045 1023 V HN 0.253 nan 8.190 nan 0.000 0.465 1024 T N 4.705 119.241 114.554 -0.030 0.000 2.771 1024 T HA 0.312 4.662 4.350 -0.000 0.000 0.291 1024 T C -2.566 172.119 174.700 -0.025 0.000 0.954 1024 T CA -0.890 61.194 62.100 -0.027 0.000 1.045 1024 T CB 1.153 70.009 68.868 -0.020 0.000 0.917 1024 T HN 0.443 nan 8.240 nan 0.000 0.484 1025 P HA 0.267 nan 4.420 nan 0.000 0.267 1025 P C -0.869 176.423 177.300 -0.013 0.000 1.328 1025 P CA -0.055 63.033 63.100 -0.020 0.000 0.990 1025 P CB 0.042 31.734 31.700 -0.013 0.000 1.168 1026 L N 3.499 124.711 121.223 -0.018 0.000 2.329 1026 L HA 0.411 4.751 4.340 -0.000 0.000 0.279 1026 L C 1.796 178.657 176.870 -0.014 0.000 1.014 1026 L CA -0.773 54.061 54.840 -0.011 0.000 0.814 1026 L CB 1.696 43.747 42.059 -0.012 0.000 1.257 1026 L HN 0.226 nan 8.230 nan 0.000 0.424 1027 R N 1.811 122.311 120.500 -0.001 0.000 2.133 1027 R HA -0.240 4.100 4.340 -0.000 0.000 0.247 1027 R C 1.962 178.256 176.300 -0.010 0.000 1.151 1027 R CA 1.712 57.815 56.100 0.004 0.000 0.971 1027 R CB -0.384 29.932 30.300 0.027 0.000 0.866 1027 R HN 0.859 nan 8.270 nan 0.000 0.447 1028 A N 1.074 123.888 122.820 -0.009 0.000 1.933 1028 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 1028 A C 2.055 179.624 177.584 -0.026 0.000 1.175 1028 A CA 1.004 53.033 52.037 -0.013 0.000 0.628 1028 A CB -0.273 18.721 19.000 -0.009 0.000 0.814 1028 A HN 0.148 nan 8.150 nan 0.000 0.444 1029 R N -0.384 120.096 120.500 -0.032 0.000 2.073 1029 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 1029 R C 2.076 178.337 176.300 -0.065 0.000 1.134 1029 R CA 1.575 57.650 56.100 -0.043 0.000 0.952 1029 R CB -0.700 29.576 30.300 -0.040 0.000 0.850 1029 R HN 0.620 nan 8.270 nan 0.000 0.433 1030 I N 0.843 121.361 120.570 -0.087 0.000 2.163 1030 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 1030 I C 2.689 178.719 176.117 -0.145 0.000 1.085 1030 I CA 1.359 62.565 61.300 -0.156 0.000 1.347 1030 I CB -0.644 37.220 38.000 -0.226 0.000 1.044 1030 I HN 0.142 nan 8.210 nan 0.000 0.408 1031 A N 1.760 124.527 122.820 -0.088 0.000 1.859 1031 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 1031 A C 2.190 179.749 177.584 -0.043 0.000 1.209 1031 A CA 2.403 54.411 52.037 -0.048 0.000 0.639 1031 A CB -1.015 17.976 19.000 -0.015 0.000 0.835 1031 A HN 0.663 nan 8.150 nan 0.000 0.450 1032 E N -1.041 119.137 120.200 -0.037 0.000 2.409 1032 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 1032 E C 1.885 178.462 176.600 -0.039 0.000 1.024 1032 E CA 1.137 57.519 56.400 -0.031 0.000 0.861 1032 E CB -0.174 29.512 29.700 -0.025 0.000 0.788 1032 E HN 0.504 nan 8.360 nan 0.000 0.521 1033 R N 1.182 121.648 120.500 -0.057 0.000 2.173 1033 R HA 0.137 4.477 4.340 -0.000 0.000 0.208 1033 R C 1.532 177.797 176.300 -0.058 0.000 1.035 1033 R CA 0.692 56.756 56.100 -0.060 0.000 1.004 1033 R CB 0.057 30.313 30.300 -0.073 0.000 0.917 1033 R HN 0.224 nan 8.270 nan 0.000 0.462 1034 L N 1.286 122.464 121.223 -0.075 0.000 2.741 1034 L HA 0.261 4.601 4.340 -0.000 0.000 0.237 1034 L C -0.515 176.345 176.870 -0.016 0.000 1.178 1034 L CA -0.029 54.776 54.840 -0.059 0.000 0.973 1034 L CB -0.139 41.839 42.059 -0.134 0.000 1.255 1034 L HN 0.174 nan 8.230 nan 0.000 0.498 1035 E N -0.682 119.510 120.200 -0.015 0.000 2.403 1035 E HA -0.228 4.122 4.350 -0.000 0.000 0.241 1035 E C -0.087 176.521 176.600 0.013 0.000 1.201 1035 E CA 0.473 56.874 56.400 0.001 0.000 0.721 1035 E CB -1.182 28.524 29.700 0.011 0.000 1.245 1035 E HN 0.361 nan 8.360 nan 0.000 0.392 1036 Q N 0.086 119.892 119.800 0.009 0.000 2.215 1036 Q HA 0.505 4.845 4.340 -0.000 0.000 0.256 1036 Q C 0.004 176.022 176.000 0.030 0.000 0.972 1036 Q CA -0.584 55.239 55.803 0.034 0.000 0.889 1036 Q CB 1.739 30.508 28.738 0.052 0.000 1.281 1036 Q HN 0.260 nan 8.270 nan 0.000 0.456 1037 S N -0.696 115.030 115.700 0.044 0.000 2.513 1037 S HA 0.381 4.851 4.470 -0.000 0.000 0.276 1037 S C 1.281 175.907 174.600 0.044 0.000 1.254 1037 S CA -0.304 57.917 58.200 0.036 0.000 1.053 1037 S CB 1.302 64.522 63.200 0.033 0.000 0.958 1037 S HN 0.782 nan 8.310 nan 0.000 0.491 1038 G N 3.247 112.066 108.800 0.032 0.000 2.529 1038 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 1038 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 1038 G C -1.063 173.862 174.900 0.042 0.000 1.177 1038 G CA 0.946 46.067 45.100 0.034 0.000 0.773 1038 G HN 0.638 nan 8.290 nan 0.000 0.573 1039 P HA -0.044 nan 4.420 nan 0.000 0.216 1039 P C 2.012 179.335 177.300 0.038 0.000 1.150 1039 P CA 1.775 64.893 63.100 0.030 0.000 0.837 1039 P CB -0.181 31.533 31.700 0.022 0.000 0.786 1040 T N -0.482 114.102 114.554 0.051 0.000 2.770 1040 T HA -0.117 4.233 4.350 -0.000 0.000 0.263 1040 T C 1.825 176.589 174.700 0.107 0.000 1.039 1040 T CA 1.690 63.828 62.100 0.064 0.000 1.142 1040 T CB -1.187 67.728 68.868 0.077 0.000 0.868 1040 T HN 0.036 nan 8.240 nan 0.000 0.435 1041 V N 0.771 120.779 119.914 0.156 0.000 2.490 1041 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 1041 V C 2.259 178.459 176.094 0.177 0.000 1.061 1041 V CA 2.049 64.506 62.300 0.263 0.000 1.064 1041 V CB -1.119 30.809 31.823 0.175 0.000 0.670 1041 V HN 0.353 nan 8.190 nan 0.000 0.461 1042 S N -0.052 115.704 115.700 0.094 0.000 2.371 1042 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 1042 S C 1.931 176.552 174.600 0.035 0.000 1.029 1042 S CA 1.666 59.901 58.200 0.059 0.000 0.978 1042 S CB -0.466 62.757 63.200 0.039 0.000 0.833 1042 S HN 0.830 nan 8.310 nan 0.000 0.466 1043 Q N 1.077 120.889 119.800 0.021 0.000 2.045 1043 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 1043 Q C 1.873 177.846 176.000 -0.044 0.000 0.991 1043 Q CA 2.141 57.938 55.803 -0.010 0.000 0.851 1043 Q CB -0.583 28.146 28.738 -0.015 0.000 0.911 1043 Q HN 0.510 nan 8.270 nan 0.000 0.418 1044 T N 0.863 115.367 114.554 -0.083 0.000 2.674 1044 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 1044 T C 2.029 176.651 174.700 -0.130 0.000 1.039 1044 T CA 1.554 63.521 62.100 -0.222 0.000 1.150 1044 T CB -0.469 68.035 68.868 -0.607 0.000 0.864 1044 T HN 0.142 nan 8.240 nan 0.000 0.427 1045 V N 1.952 121.871 119.914 0.008 0.000 2.324 1045 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 1045 V C 2.923 179.030 176.094 0.021 0.000 1.060 1045 V CA 1.766 64.107 62.300 0.067 0.000 1.042 1045 V CB -1.321 30.572 31.823 0.116 0.000 0.650 1045 V HN 0.564 nan 8.190 nan 0.000 0.450 1046 A N 0.339 123.164 122.820 0.009 0.000 1.883 1046 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 1046 A C 2.354 179.931 177.584 -0.012 0.000 1.186 1046 A CA 2.127 54.165 52.037 0.001 0.000 0.624 1046 A CB -0.494 18.505 19.000 -0.001 0.000 0.822 1046 A HN 0.582 nan 8.150 nan 0.000 0.444 1047 R N -0.986 119.495 120.500 -0.032 0.000 2.073 1047 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 1047 R C 2.268 178.549 176.300 -0.031 0.000 1.134 1047 R CA 1.677 57.754 56.100 -0.039 0.000 0.952 1047 R CB -0.490 29.771 30.300 -0.065 0.000 0.850 1047 R HN 0.513 nan 8.270 nan 0.000 0.433 1048 M N 0.594 120.174 119.600 -0.034 0.000 2.149 1048 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 1048 M C 2.226 178.529 176.300 0.006 0.000 1.064 1048 M CA 1.617 56.910 55.300 -0.011 0.000 1.102 1048 M CB -0.179 32.426 32.600 0.008 0.000 1.369 1048 M HN 0.209 nan 8.290 nan 0.000 0.408 1049 E N 0.267 120.472 120.200 0.008 0.000 2.072 1049 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 1049 E C 2.018 178.622 176.600 0.006 0.000 0.985 1049 E CA 0.979 57.386 56.400 0.012 0.000 0.801 1049 E CB 0.151 29.859 29.700 0.014 0.000 0.750 1049 E HN 0.394 nan 8.360 nan 0.000 0.452 1050 R N 0.334 120.834 120.500 -0.000 0.000 2.189 1050 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 1050 R C 0.932 177.231 176.300 -0.002 0.000 1.092 1050 R CA 1.118 57.217 56.100 -0.002 0.000 0.989 1050 R CB 0.080 30.376 30.300 -0.007 0.000 0.876 1050 R HN 0.192 nan 8.270 nan 0.000 0.457 1051 D N -0.671 119.728 120.400 -0.003 0.000 2.340 1051 D HA 0.058 4.698 4.640 -0.000 0.000 0.220 1051 D C 0.909 177.213 176.300 0.005 0.000 1.039 1051 D CA 0.656 54.655 54.000 -0.001 0.000 0.866 1051 D CB 0.500 41.296 40.800 -0.006 0.000 0.913 1051 D HN 0.335 nan 8.370 nan 0.000 0.523 1052 G N 1.263 110.068 108.800 0.008 0.000 2.225 1052 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 1052 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 1052 G C 0.803 175.714 174.900 0.019 0.000 1.060 1052 G CA 0.333 45.440 45.100 0.013 0.000 0.833 1052 G HN 0.400 nan 8.290 nan 0.000 0.498 1053 L N -1.737 119.499 121.223 0.022 0.000 2.515 1053 L HA 0.556 4.896 4.340 -0.000 0.000 0.223 1053 L C 0.989 177.883 176.870 0.040 0.000 1.079 1053 L CA 0.338 55.197 54.840 0.032 0.000 0.857 1053 L CB 0.809 42.889 42.059 0.035 0.000 1.050 1053 L HN 0.284 nan 8.230 nan 0.000 0.476 1054 V N 0.272 120.207 119.914 0.036 0.000 3.048 1054 V HA 0.519 4.639 4.120 -0.000 0.000 0.303 1054 V C -1.563 174.549 176.094 0.030 0.000 1.214 1054 V CA -0.762 61.562 62.300 0.040 0.000 0.984 1054 V CB 2.675 34.532 31.823 0.056 0.000 1.054 1054 V HN -0.155 nan 8.190 nan 0.000 0.430 1055 V N 3.572 123.502 119.914 0.027 0.000 2.588 1055 V HA 0.755 4.875 4.120 -0.000 0.000 0.304 1055 V C -0.595 175.512 176.094 0.021 0.000 1.042 1055 V CA -0.680 61.632 62.300 0.021 0.000 0.877 1055 V CB 1.604 33.437 31.823 0.016 0.000 0.996 1055 V HN 0.666 nan 8.190 nan 0.000 0.425 1056 V N 5.269 125.195 119.914 0.020 0.000 2.370 1056 V HA 0.570 4.690 4.120 -0.000 0.000 0.257 1056 V C 1.306 177.407 176.094 0.013 0.000 1.064 1056 V CA 0.452 62.763 62.300 0.018 0.000 0.975 1056 V CB 0.319 32.154 31.823 0.020 0.000 1.067 1056 V HN 1.317 nan 8.190 nan 0.000 0.485 1057 A N 4.492 127.318 122.820 0.010 0.000 2.536 1057 A HA 0.169 4.489 4.320 -0.000 0.000 0.234 1057 A C 1.682 179.270 177.584 0.006 0.000 1.076 1057 A CA 0.471 52.513 52.037 0.007 0.000 0.769 1057 A CB 0.038 19.041 19.000 0.004 0.000 1.020 1057 A HN 0.837 nan 8.150 nan 0.000 0.508 1058 S N 0.506 116.208 115.700 0.005 0.000 2.440 1058 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 1058 S C 1.146 175.748 174.600 0.003 0.000 1.010 1058 S CA 1.438 59.640 58.200 0.004 0.000 0.972 1058 S CB -0.359 62.843 63.200 0.003 0.000 0.774 1058 S HN 0.886 nan 8.310 nan 0.000 0.501 1059 D N 0.234 120.635 120.400 0.002 0.000 2.325 1059 D HA 0.162 4.802 4.640 -0.000 0.000 0.234 1059 D C 0.916 177.217 176.300 0.001 0.000 1.122 1059 D CA 0.543 54.544 54.000 0.001 0.000 0.850 1059 D CB -0.563 40.236 40.800 -0.001 0.000 0.921 1059 D HN 0.319 nan 8.370 nan 0.000 0.513 1060 R N 0.128 120.630 120.500 0.004 0.000 3.953 1060 R HA -0.205 4.135 4.340 -0.000 0.000 0.340 1060 R C 0.685 176.989 176.300 0.006 0.000 1.195 1060 R CA 1.286 57.389 56.100 0.006 0.000 0.929 1060 R CB -3.332 26.971 30.300 0.005 0.000 1.402 1060 R HN 0.722 nan 8.270 nan 0.000 0.540 1061 S N -0.861 114.841 115.700 0.004 0.000 2.687 1061 S HA 0.835 5.305 4.470 -0.000 0.000 0.283 1061 S C 0.359 174.963 174.600 0.008 0.000 1.170 1061 S CA -0.636 57.565 58.200 0.003 0.000 1.008 1061 S CB 1.764 64.963 63.200 -0.002 0.000 1.026 1061 S HN 0.760 nan 8.310 nan 0.000 0.541 1062 L N 1.618 122.847 121.223 0.009 0.000 2.264 1062 L HA 0.395 4.735 4.340 -0.000 0.000 0.287 1062 L C 0.022 176.901 176.870 0.015 0.000 1.039 1062 L CA -0.309 54.542 54.840 0.019 0.000 0.829 1062 L CB 0.732 42.808 42.059 0.028 0.000 1.211 1062 L HN 0.679 nan 8.230 nan 0.000 0.427 1063 Q N 4.408 124.218 119.800 0.016 0.000 2.360 1063 Q HA 0.427 4.767 4.340 -0.000 0.000 0.254 1063 Q C -0.509 175.505 176.000 0.023 0.000 0.975 1063 Q CA -0.317 55.494 55.803 0.014 0.000 0.912 1063 Q CB 2.010 30.754 28.738 0.010 0.000 1.212 1063 Q HN 0.594 nan 8.270 nan 0.000 0.452 1064 M N 2.415 122.032 119.600 0.028 0.000 2.246 1064 M HA 0.058 4.538 4.480 -0.000 0.000 0.350 1064 M C 0.740 177.061 176.300 0.035 0.000 1.406 1064 M CA 0.072 55.396 55.300 0.041 0.000 1.089 1064 M CB 0.378 33.012 32.600 0.057 0.000 1.782 1064 M HN 0.591 nan 8.290 nan 0.000 0.457 1065 T N 0.992 115.567 114.554 0.034 0.000 2.748 1065 T HA 0.155 4.505 4.350 -0.000 0.000 0.304 1065 T C -2.015 172.705 174.700 0.033 0.000 1.041 1065 T CA -1.382 60.735 62.100 0.028 0.000 1.033 1065 T CB 0.265 69.148 68.868 0.025 0.000 0.995 1065 T HN 0.396 nan 8.240 nan 0.000 0.536 1066 P HA -0.161 nan 4.420 nan 0.000 0.215 1066 P C 2.023 179.345 177.300 0.036 0.000 1.157 1066 P CA 2.067 65.186 63.100 0.031 0.000 0.874 1066 P CB -0.355 31.360 31.700 0.025 0.000 0.790 1067 T N -3.889 110.684 114.554 0.032 0.000 2.788 1067 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 1067 T C 2.130 176.855 174.700 0.041 0.000 1.044 1067 T CA 1.492 63.612 62.100 0.032 0.000 1.139 1067 T CB -1.698 67.186 68.868 0.026 0.000 0.867 1067 T HN 0.090 nan 8.240 nan 0.000 0.454 1068 G N 1.402 110.228 108.800 0.044 0.000 2.446 1068 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 1068 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 1068 G C 1.759 176.703 174.900 0.073 0.000 1.168 1068 G CA 0.785 45.918 45.100 0.056 0.000 0.771 1068 G HN 0.574 nan 8.290 nan 0.000 0.551 1069 R N -0.313 120.233 120.500 0.076 0.000 2.075 1069 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 1069 R C 2.636 178.999 176.300 0.105 0.000 1.126 1069 R CA 1.794 57.957 56.100 0.106 0.000 0.963 1069 R CB -0.489 29.864 30.300 0.089 0.000 0.858 1069 R HN 0.313 nan 8.270 nan 0.000 0.435 1070 T N 1.521 116.118 114.554 0.072 0.000 2.788 1070 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 1070 T C 1.560 176.287 174.700 0.045 0.000 1.044 1070 T CA 1.236 63.370 62.100 0.056 0.000 1.139 1070 T CB -0.169 68.725 68.868 0.042 0.000 0.867 1070 T HN 0.146 nan 8.240 nan 0.000 0.454 1071 L N 1.406 122.658 121.223 0.048 0.000 2.072 1071 L HA 0.232 4.572 4.340 -0.000 0.000 0.205 1071 L C 2.598 179.490 176.870 0.037 0.000 1.079 1071 L CA 1.750 56.615 54.840 0.042 0.000 0.752 1071 L CB -1.188 40.900 42.059 0.048 0.000 0.906 1071 L HN 0.193 nan 8.230 nan 0.000 0.436 1072 A N -1.232 121.623 122.820 0.058 0.000 1.883 1072 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 1072 A C 2.247 179.770 177.584 -0.102 0.000 1.186 1072 A CA 2.493 54.557 52.037 0.045 0.000 0.624 1072 A CB -1.301 17.799 19.000 0.166 0.000 0.822 1072 A HN 0.526 nan 8.150 nan 0.000 0.444 1073 T N 0.294 114.810 114.554 -0.064 0.000 2.746 1073 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 1073 T C 2.218 176.837 174.700 -0.135 0.000 1.039 1073 T CA 1.536 63.531 62.100 -0.176 0.000 1.142 1073 T CB -0.482 68.396 68.868 0.017 0.000 0.866 1073 T HN 0.612 nan 8.240 nan 0.000 0.444 1074 A N 1.192 123.982 122.820 -0.050 0.000 1.877 1074 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 1074 A C 2.592 180.158 177.584 -0.031 0.000 1.186 1074 A CA 1.475 53.497 52.037 -0.024 0.000 0.620 1074 A CB -1.084 17.919 19.000 0.005 0.000 0.822 1074 A HN 0.356 nan 8.150 nan 0.000 0.443 1075 V N -0.635 119.260 119.914 -0.031 0.000 2.407 1075 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 1075 V C 2.552 178.614 176.094 -0.052 0.000 1.055 1075 V CA 2.306 64.596 62.300 -0.016 0.000 1.049 1075 V CB -0.689 31.142 31.823 0.013 0.000 0.662 1075 V HN 0.665 nan 8.190 nan 0.000 0.455 1076 M N 0.127 119.628 119.600 -0.164 0.000 2.200 1076 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 1076 M C 2.161 178.411 176.300 -0.084 0.000 1.066 1076 M CA 1.667 56.837 55.300 -0.216 0.000 1.127 1076 M CB -0.727 31.518 32.600 -0.591 0.000 1.379 1076 M HN 0.185 nan 8.290 nan 0.000 0.420 1077 R N 0.056 120.503 120.500 -0.089 0.000 2.070 1077 R HA -0.176 4.164 4.340 -0.000 0.000 0.233 1077 R C 2.068 178.374 176.300 0.009 0.000 1.137 1077 R CA 2.061 58.143 56.100 -0.030 0.000 0.945 1077 R CB -0.208 30.076 30.300 -0.026 0.000 0.845 1077 R HN 0.374 nan 8.270 nan 0.000 0.430 1078 K N -1.044 119.365 120.400 0.014 0.000 2.063 1078 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 1078 K C 2.140 178.762 176.600 0.037 0.000 1.048 1078 K CA 1.922 58.226 56.287 0.029 0.000 0.928 1078 K CB -0.430 32.089 32.500 0.031 0.000 0.713 1078 K HN 0.377 nan 8.250 nan 0.000 0.442 1079 H N 1.054 120.089 119.070 -0.057 0.000 2.319 1079 H HA -0.065 4.491 4.556 -0.000 0.000 0.297 1079 H C 1.925 177.224 175.328 -0.048 0.000 1.097 1079 H CA 1.867 57.869 56.048 -0.076 0.000 1.285 1079 H CB 0.251 29.955 29.762 -0.097 0.000 1.368 1079 H HN 0.060 nan 8.280 nan 0.000 0.495 1080 R N -0.319 120.246 120.500 0.110 0.000 2.153 1080 R HA -0.003 4.337 4.340 -0.000 0.000 0.218 1080 R C 2.387 178.683 176.300 -0.007 0.000 1.072 1080 R CA 1.030 57.169 56.100 0.065 0.000 0.990 1080 R CB 0.006 30.362 30.300 0.094 0.000 0.889 1080 R HN 0.361 nan 8.270 nan 0.000 0.452 1081 L N 0.155 121.376 121.223 -0.004 0.000 2.217 1081 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 1081 L C 2.552 179.408 176.870 -0.024 0.000 1.107 1081 L CA 0.726 55.562 54.840 -0.007 0.000 0.783 1081 L CB -0.422 41.645 42.059 0.012 0.000 0.919 1081 L HN 0.213 nan 8.230 nan 0.000 0.442 1082 A N 0.180 122.971 122.820 -0.048 0.000 1.873 1082 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 1082 A C 2.130 179.584 177.584 -0.216 0.000 1.186 1082 A CA 1.435 53.420 52.037 -0.086 0.000 0.616 1082 A CB -0.385 18.545 19.000 -0.118 0.000 0.823 1082 A HN 0.395 nan 8.150 nan 0.000 0.442 1083 E N -0.632 119.430 120.200 -0.229 0.000 2.118 1083 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 1083 E C 2.334 178.825 176.600 -0.181 0.000 0.992 1083 E CA 0.855 57.125 56.400 -0.216 0.000 0.804 1083 E CB -0.129 29.498 29.700 -0.123 0.000 0.741 1083 E HN 0.368 nan 8.360 nan 0.000 0.458 1084 R N 0.421 120.845 120.500 -0.126 0.000 2.066 1084 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 1084 R C 2.533 178.779 176.300 -0.090 0.000 1.131 1084 R CA 0.709 56.747 56.100 -0.102 0.000 0.955 1084 R CB -0.687 29.576 30.300 -0.062 0.000 0.851 1084 R HN 0.193 nan 8.270 nan 0.000 0.432 1085 L N 1.392 122.572 121.223 -0.071 0.000 2.012 1085 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 1085 L C 2.147 178.967 176.870 -0.083 0.000 1.073 1085 L CA 1.663 56.478 54.840 -0.042 0.000 0.748 1085 L CB -0.665 41.406 42.059 0.020 0.000 0.891 1085 L HN 0.094 nan 8.230 nan 0.000 0.431 1086 L N -0.749 120.372 121.223 -0.170 0.000 2.079 1086 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 1086 L C 2.380 179.160 176.870 -0.150 0.000 1.081 1086 L CA 1.959 56.669 54.840 -0.217 0.000 0.752 1086 L CB -1.082 40.768 42.059 -0.348 0.000 0.896 1086 L HN 0.580 nan 8.230 nan 0.000 0.433 1087 T N -4.951 109.516 114.554 -0.145 0.000 2.953 1087 T HA -0.016 4.334 4.350 -0.000 0.000 0.247 1087 T C 1.445 176.091 174.700 -0.091 0.000 1.029 1087 T CA 0.487 62.512 62.100 -0.125 0.000 1.144 1087 T CB -0.287 68.481 68.868 -0.167 0.000 0.870 1087 T HN 0.078 nan 8.240 nan 0.000 0.446 1088 D N 1.522 121.871 120.400 -0.085 0.000 2.084 1088 D HA 0.050 4.690 4.640 -0.000 0.000 0.194 1088 D C 2.000 178.276 176.300 -0.040 0.000 0.990 1088 D CA 1.084 55.048 54.000 -0.059 0.000 0.826 1088 D CB -0.150 40.619 40.800 -0.051 0.000 0.971 1088 D HN 0.449 nan 8.370 nan 0.000 0.453 1089 I N -0.289 120.260 120.570 -0.035 0.000 2.962 1089 I HA 0.018 4.188 4.170 -0.000 0.000 0.246 1089 I C 2.246 178.356 176.117 -0.012 0.000 1.091 1089 I CA 0.103 61.394 61.300 -0.016 0.000 1.469 1089 I CB 0.018 38.019 38.000 0.000 0.000 1.324 1089 I HN -0.149 nan 8.210 nan 0.000 0.461 1090 I N 1.183 121.746 120.570 -0.013 0.000 2.286 1090 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 1090 I C 1.644 177.749 176.117 -0.020 0.000 1.115 1090 I CA 1.397 62.694 61.300 -0.005 0.000 1.392 1090 I CB -0.792 37.206 38.000 -0.003 0.000 1.065 1090 I HN 0.588 nan 8.210 nan 0.000 0.418 1091 G N 1.536 110.312 108.800 -0.040 0.000 2.137 1091 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.237 1091 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.237 1091 G C 0.067 174.942 174.900 -0.042 0.000 1.002 1091 G CA 0.001 45.077 45.100 -0.039 0.000 0.702 1091 G HN 0.256 nan 8.290 nan 0.000 0.515 1092 L N 1.035 122.221 121.223 -0.062 0.000 2.483 1092 L HA 0.526 4.866 4.340 -0.000 0.000 0.276 1092 L C 0.715 177.555 176.870 -0.049 0.000 1.213 1092 L CA -0.260 54.543 54.840 -0.062 0.000 0.843 1092 L CB 0.592 42.586 42.059 -0.109 0.000 1.107 1092 L HN 0.291 nan 8.230 nan 0.000 0.487 1093 D N 3.054 123.438 120.400 -0.028 0.000 2.583 1093 D HA -0.159 4.481 4.640 -0.000 0.000 0.232 1093 D C 1.179 177.479 176.300 0.001 0.000 1.128 1093 D CA 0.336 54.330 54.000 -0.010 0.000 0.859 1093 D CB 0.453 41.254 40.800 0.002 0.000 1.169 1093 D HN 0.586 nan 8.370 nan 0.000 0.481 1094 I N 3.912 124.489 120.570 0.011 0.000 2.423 1094 I HA -0.223 3.947 4.170 -0.000 0.000 0.254 1094 I C 1.452 177.651 176.117 0.135 0.000 1.151 1094 I CA 1.238 62.567 61.300 0.048 0.000 1.421 1094 I CB -0.316 37.703 38.000 0.032 0.000 1.079 1094 I HN 0.446 nan 8.210 nan 0.000 0.431 1095 N N 0.234 118.985 118.700 0.085 0.000 2.515 1095 N HA -0.047 4.693 4.740 -0.000 0.000 0.185 1095 N C 1.277 176.828 175.510 0.067 0.000 1.109 1095 N CA 0.495 53.593 53.050 0.080 0.000 0.903 1095 N CB 0.114 38.627 38.487 0.045 0.000 0.969 1095 N HN 0.417 nan 8.380 nan 0.000 0.450 1096 K N 0.206 120.638 120.400 0.053 0.000 2.391 1096 K HA 0.193 4.513 4.320 -0.000 0.000 0.197 1096 K C 1.833 178.435 176.600 0.004 0.000 1.087 1096 K CA 0.061 56.362 56.287 0.023 0.000 1.012 1096 K CB 0.352 32.850 32.500 -0.003 0.000 0.925 1096 K HN -0.095 nan 8.250 nan 0.000 0.547 1097 V N 1.056 120.992 119.914 0.037 0.000 2.324 1097 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 1097 V C 2.332 178.429 176.094 0.005 0.000 1.060 1097 V CA 2.244 64.541 62.300 -0.006 0.000 1.042 1097 V CB -0.629 31.221 31.823 0.044 0.000 0.650 1097 V HN 0.369 nan 8.190 nan 0.000 0.450 1098 H N 0.249 119.374 119.070 0.093 0.000 2.326 1098 H HA -0.143 4.413 4.556 -0.000 0.000 0.301 1098 H C 2.071 177.392 175.328 -0.013 0.000 1.081 1098 H CA 2.073 58.150 56.048 0.049 0.000 1.334 1098 H CB -0.129 29.603 29.762 -0.051 0.000 1.385 1098 H HN 0.386 nan 8.280 nan 0.000 0.504 1099 D N -0.293 120.108 120.400 0.002 0.000 2.178 1099 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 1099 D C 2.144 178.386 176.300 -0.096 0.000 0.980 1099 D CA 1.228 55.219 54.000 -0.016 0.000 0.842 1099 D CB -0.186 40.641 40.800 0.045 0.000 0.948 1099 D HN 0.514 nan 8.370 nan 0.000 0.472 1100 E N 0.684 120.781 120.200 -0.172 0.000 2.028 1100 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 1100 E C 1.939 178.266 176.600 -0.456 0.000 0.988 1100 E CA 1.328 57.556 56.400 -0.287 0.000 0.799 1100 E CB -0.250 29.198 29.700 -0.420 0.000 0.755 1100 E HN 0.127 nan 8.360 nan 0.000 0.447 1101 A N -0.039 122.450 122.820 -0.553 0.000 1.972 1101 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 1101 A C 2.330 179.612 177.584 -0.503 0.000 1.169 1101 A CA 1.778 53.424 52.037 -0.651 0.000 0.635 1101 A CB -0.613 17.862 19.000 -0.875 0.000 0.810 1101 A HN 0.280 nan 8.150 nan 0.000 0.446 1102 S N -1.039 114.468 115.700 -0.321 0.000 2.474 1102 S HA -0.058 4.412 4.470 -0.000 0.000 0.235 1102 S C 1.962 176.526 174.600 -0.060 0.000 0.997 1102 S CA 1.031 59.213 58.200 -0.030 0.000 0.949 1102 S CB -0.154 63.056 63.200 0.017 0.000 0.766 1102 S HN 0.613 nan 8.310 nan 0.000 0.517 1103 R N -0.463 120.050 120.500 0.021 0.000 2.064 1103 R HA 0.037 4.377 4.340 -0.000 0.000 0.221 1103 R C 1.744 178.174 176.300 0.216 0.000 1.136 1103 R CA 0.892 57.098 56.100 0.177 0.000 0.980 1103 R CB -0.159 30.305 30.300 0.275 0.000 0.876 1103 R HN 0.385 nan 8.270 nan 0.000 0.437 1104 W N 2.300 123.533 121.300 -0.112 0.000 2.421 1104 W HA -0.141 4.519 4.660 -0.000 0.000 0.270 1104 W C 1.850 178.294 176.519 -0.124 0.000 1.233 1104 W CA 1.085 58.372 57.345 -0.097 0.000 1.226 1104 W CB -0.615 28.782 29.460 -0.105 0.000 1.121 1104 W HN 0.349 nan 8.180 nan 0.000 0.579 1105 E N -0.812 119.385 120.200 -0.004 0.000 2.267 1105 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 1105 E C 1.432 177.982 176.600 -0.084 0.000 0.998 1105 E CA 1.628 57.977 56.400 -0.086 0.000 0.830 1105 E CB -0.699 28.920 29.700 -0.134 0.000 0.751 1105 E HN 0.315 nan 8.360 nan 0.000 0.491 1106 H N 0.408 119.535 119.070 0.095 0.000 2.525 1106 H HA 0.068 4.624 4.556 -0.000 0.000 0.275 1106 H C 2.004 177.348 175.328 0.026 0.000 0.984 1106 H CA 1.368 57.449 56.048 0.056 0.000 1.264 1106 H CB 0.840 30.635 29.762 0.055 0.000 1.432 1106 H HN 0.318 nan 8.280 nan 0.000 0.549 1107 V N -2.286 117.693 119.914 0.108 0.000 3.427 1107 V HA 0.285 4.404 4.120 -0.000 0.000 0.305 1107 V C 0.664 176.744 176.094 -0.024 0.000 1.412 1107 V CA -0.254 62.056 62.300 0.018 0.000 1.086 1107 V CB -0.065 31.729 31.823 -0.049 0.000 0.964 1107 V HN 0.027 nan 8.190 nan 0.000 0.439 1108 M N 3.083 122.690 119.600 0.011 0.000 2.144 1108 M HA 0.560 5.040 4.480 -0.000 0.000 0.356 1108 M C 0.402 176.709 176.300 0.012 0.000 1.217 1108 M CA -0.049 55.255 55.300 0.006 0.000 1.087 1108 M CB 1.422 34.053 32.600 0.052 0.000 1.609 1108 M HN 0.555 nan 8.290 nan 0.000 0.467 1109 S N 2.691 118.391 115.700 -0.001 0.000 2.652 1109 S HA 0.255 4.725 4.470 -0.000 0.000 0.270 1109 S C 0.406 175.012 174.600 0.009 0.000 1.243 1109 S CA -0.700 57.502 58.200 0.003 0.000 0.999 1109 S CB 0.968 64.165 63.200 -0.006 0.000 0.973 1109 S HN 0.767 nan 8.310 nan 0.000 0.544 1110 D N 1.367 121.773 120.400 0.010 0.000 2.123 1110 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 1110 D C 1.742 178.047 176.300 0.008 0.000 0.992 1110 D CA 1.744 55.750 54.000 0.010 0.000 0.833 1110 D CB -0.476 40.330 40.800 0.010 0.000 0.954 1110 D HN 0.767 nan 8.370 nan 0.000 0.455 1111 E N 0.294 120.497 120.200 0.004 0.000 2.097 1111 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 1111 E C 2.280 178.882 176.600 0.003 0.000 1.000 1111 E CA 0.562 56.963 56.400 0.002 0.000 0.804 1111 E CB -0.324 29.375 29.700 -0.002 0.000 0.740 1111 E HN 0.115 nan 8.360 nan 0.000 0.454 1112 V N 1.304 121.219 119.914 0.003 0.000 2.427 1112 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 1112 V C 2.010 178.113 176.094 0.016 0.000 1.051 1112 V CA 1.845 64.150 62.300 0.008 0.000 1.048 1112 V CB -0.485 31.342 31.823 0.007 0.000 0.666 1112 V HN 0.274 nan 8.190 nan 0.000 0.456 1113 E N 0.171 120.381 120.200 0.017 0.000 2.038 1113 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 1113 E C 2.449 179.058 176.600 0.014 0.000 1.000 1113 E CA 1.391 57.802 56.400 0.018 0.000 0.803 1113 E CB -0.259 29.452 29.700 0.017 0.000 0.750 1113 E HN 0.559 nan 8.360 nan 0.000 0.448 1114 R N 0.493 121.000 120.500 0.011 0.000 2.091 1114 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 1114 R C 2.426 178.731 176.300 0.008 0.000 1.136 1114 R CA 0.890 56.995 56.100 0.009 0.000 0.959 1114 R CB -0.189 30.116 30.300 0.007 0.000 0.856 1114 R HN 0.032 nan 8.270 nan 0.000 0.437 1115 R N 0.917 121.422 120.500 0.008 0.000 2.081 1115 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 1115 R C 2.301 178.607 176.300 0.010 0.000 1.131 1115 R CA 1.230 57.335 56.100 0.008 0.000 0.960 1115 R CB -0.736 29.569 30.300 0.008 0.000 0.856 1115 R HN 0.306 nan 8.270 nan 0.000 0.436 1116 L N 0.183 121.415 121.223 0.014 0.000 2.141 1116 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 1116 L C 2.408 179.283 176.870 0.009 0.000 1.094 1116 L CA 0.605 55.454 54.840 0.014 0.000 0.763 1116 L CB -0.394 41.677 42.059 0.021 0.000 0.908 1116 L HN -0.074 nan 8.230 nan 0.000 0.437 1117 V N 0.118 120.037 119.914 0.008 0.000 2.407 1117 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 1117 V C 2.410 178.506 176.094 0.005 0.000 1.055 1117 V CA 1.783 64.087 62.300 0.006 0.000 1.049 1117 V CB -0.470 31.358 31.823 0.008 0.000 0.662 1117 V HN 0.442 nan 8.190 nan 0.000 0.455 1118 K N 0.024 120.427 120.400 0.005 0.000 2.103 1118 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 1118 K C 2.040 178.642 176.600 0.003 0.000 1.052 1118 K CA 1.513 57.802 56.287 0.004 0.000 0.945 1118 K CB -0.213 32.290 32.500 0.004 0.000 0.722 1118 K HN 0.539 nan 8.250 nan 0.000 0.443 1119 V N -0.565 119.351 119.914 0.004 0.000 2.878 1119 V HA 0.119 4.239 4.120 -0.000 0.000 0.250 1119 V C 0.825 176.919 176.094 0.000 0.000 1.075 1119 V CA 0.197 62.499 62.300 0.003 0.000 1.096 1119 V CB -0.349 31.477 31.823 0.006 0.000 0.724 1119 V HN 0.032 nan 8.190 nan 0.000 0.467 1120 L N 0.936 122.159 121.223 -0.001 0.000 2.439 1120 L HA 0.412 4.752 4.340 -0.000 0.000 0.269 1120 L C 2.152 179.017 176.870 -0.007 0.000 1.179 1120 L CA 0.561 55.397 54.840 -0.006 0.000 0.828 1120 L CB 0.713 42.767 42.059 -0.009 0.000 1.106 1120 L HN 0.352 nan 8.230 nan 0.000 0.467 1121 K N 1.474 121.868 120.400 -0.011 0.000 2.097 1121 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 1121 K C 0.430 177.024 176.600 -0.010 0.000 1.050 1121 K CA 1.665 57.946 56.287 -0.010 0.000 0.938 1121 K CB -0.245 32.248 32.500 -0.013 0.000 0.718 1121 K HN 0.759 nan 8.250 nan 0.000 0.442 1122 D N -1.259 119.133 120.400 -0.013 0.000 2.891 1122 D HA 0.255 4.895 4.640 -0.000 0.000 0.224 1122 D C -0.514 175.779 176.300 -0.011 0.000 1.321 1122 D CA -0.043 53.951 54.000 -0.011 0.000 0.929 1122 D CB 2.157 42.950 40.800 -0.013 0.000 1.551 1122 D HN 0.160 nan 8.370 nan 0.000 0.574 1123 V N 1.396 121.307 119.914 -0.004 0.000 2.887 1123 V HA 0.363 4.483 4.120 -0.000 0.000 0.370 1123 V C 0.915 177.012 176.094 0.005 0.000 1.322 1123 V CA -0.124 62.175 62.300 -0.002 0.000 1.267 1123 V CB 0.282 32.106 31.823 0.002 0.000 1.344 1123 V HN 0.336 nan 8.190 nan 0.000 0.573 1124 S N 1.650 117.353 115.700 0.004 0.000 2.362 1124 S HA 0.141 4.611 4.470 -0.000 0.000 0.221 1124 S C 0.987 175.598 174.600 0.018 0.000 1.032 1124 S CA 1.101 59.308 58.200 0.012 0.000 0.973 1124 S CB -0.079 63.126 63.200 0.008 0.000 0.849 1124 S HN 0.933 nan 8.310 nan 0.000 0.465 1125 R N 0.907 121.415 120.500 0.012 0.000 2.764 1125 R HA 0.558 4.898 4.340 -0.000 0.000 0.270 1125 R C -0.756 175.547 176.300 0.006 0.000 1.014 1125 R CA -0.701 55.412 56.100 0.022 0.000 0.904 1125 R CB 1.004 31.321 30.300 0.028 0.000 1.236 1125 R HN 0.187 nan 8.270 nan 0.000 0.466 1126 S N 0.287 116.002 115.700 0.026 0.000 2.617 1126 S HA 0.196 4.666 4.470 -0.000 0.000 0.259 1126 S C -1.799 172.746 174.600 -0.091 0.000 1.301 1126 S CA -0.939 57.259 58.200 -0.004 0.000 0.984 1126 S CB 0.762 64.025 63.200 0.104 0.000 0.954 1126 S HN 0.530 nan 8.310 nan 0.000 0.572 1127 P HA 0.034 nan 4.420 nan 0.000 0.222 1127 P C 0.371 177.433 177.300 -0.397 0.000 1.147 1127 P CA 0.936 63.794 63.100 -0.404 0.000 0.790 1127 P CB -0.118 31.179 31.700 -0.672 0.000 0.780 1128 F N -1.407 118.557 119.950 0.024 0.000 2.769 1128 F HA 0.338 4.865 4.527 -0.000 0.000 0.304 1128 F C 1.906 177.718 175.800 0.021 0.000 1.158 1128 F CA 0.566 58.580 58.000 0.024 0.000 1.398 1128 F CB -0.944 38.079 39.000 0.040 0.000 1.094 1128 F HN 0.013 nan 8.300 nan 0.000 0.553 1129 G N 0.078 108.949 108.800 0.119 0.000 2.241 1129 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 1129 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 1129 G C 0.163 175.114 174.900 0.085 0.000 0.998 1129 G CA -0.096 45.056 45.100 0.087 0.000 0.621 1129 G HN 0.443 nan 8.290 nan 0.000 0.519 1130 N N 2.651 121.420 118.700 0.116 0.000 2.509 1130 N HA 0.575 5.315 4.740 -0.000 0.000 0.287 1130 N C -2.293 173.273 175.510 0.093 0.000 1.121 1130 N CA -1.222 51.892 53.050 0.106 0.000 0.977 1130 N CB 1.769 40.336 38.487 0.133 0.000 1.167 1130 N HN 0.206 nan 8.380 nan 0.000 0.476 1131 P HA 0.150 nan 4.420 nan 0.000 0.274 1131 P C -0.588 176.757 177.300 0.076 0.000 1.237 1131 P CA -0.122 63.020 63.100 0.070 0.000 0.793 1131 P CB 0.968 32.706 31.700 0.064 0.000 0.977 1132 I N 3.264 123.866 120.570 0.054 0.000 2.291 1132 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 1132 I C -1.482 174.659 176.117 0.042 0.000 1.064 1132 I CA -2.099 59.227 61.300 0.042 0.000 1.269 1132 I CB 0.795 38.811 38.000 0.027 0.000 1.418 1132 I HN 0.198 nan 8.210 nan 0.000 0.485 1133 P HA 0.155 nan 4.420 nan 0.000 0.276 1133 P C 0.732 178.047 177.300 0.025 0.000 1.261 1133 P CA 0.018 63.151 63.100 0.055 0.000 0.800 1133 P CB 0.956 32.709 31.700 0.087 0.000 1.066 1134 G N 0.063 108.887 108.800 0.040 0.000 2.180 1134 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 1134 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 1134 G C 0.929 175.842 174.900 0.021 0.000 0.989 1134 G CA 0.597 45.714 45.100 0.028 0.000 0.692 1134 G HN 0.476 nan 8.290 nan 0.000 0.526 1135 L N -0.231 121.005 121.223 0.022 0.000 2.187 1135 L HA -0.056 4.284 4.340 -0.000 0.000 0.213 1135 L C 2.568 179.448 176.870 0.017 0.000 1.100 1135 L CA 2.056 56.907 54.840 0.018 0.000 0.765 1135 L CB -0.354 41.715 42.059 0.018 0.000 0.904 1135 L HN 0.339 nan 8.230 nan 0.000 0.437 1136 D N -0.547 119.865 120.400 0.020 0.000 2.123 1136 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 1136 D C 1.952 178.263 176.300 0.018 0.000 0.976 1136 D CA 0.696 54.707 54.000 0.019 0.000 0.831 1136 D CB -0.097 40.716 40.800 0.021 0.000 0.974 1136 D HN 0.187 nan 8.370 nan 0.000 0.469 1137 E N 0.126 120.338 120.200 0.020 0.000 2.204 1137 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 1137 E C 1.708 178.318 176.600 0.016 0.000 0.989 1137 E CA 0.178 56.590 56.400 0.019 0.000 0.824 1137 E CB -0.179 29.535 29.700 0.023 0.000 0.756 1137 E HN 0.194 nan 8.360 nan 0.000 0.477 1138 L N -0.540 120.692 121.223 0.015 0.000 2.156 1138 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 1138 L C 1.089 177.966 176.870 0.011 0.000 1.095 1138 L CA 1.728 56.576 54.840 0.013 0.000 0.770 1138 L CB -0.178 41.888 42.059 0.012 0.000 0.914 1138 L HN 0.248 nan 8.230 nan 0.000 0.439 1139 G N -0.580 108.228 108.800 0.012 0.000 2.392 1139 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.215 1139 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.215 1139 G C -0.136 174.770 174.900 0.010 0.000 1.097 1139 G CA 0.257 45.363 45.100 0.010 0.000 0.840 1139 G HN 1.005 nan 8.290 nan 0.000 0.492 1140 V N 0.000 119.920 119.914 0.010 0.000 2.409 1140 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1140 V CA 0.000 62.306 62.300 0.009 0.000 1.235 1140 V CB 0.000 31.829 31.823 0.009 0.000 1.184 1140 V HN 0.000 nan 8.190 nan 0.000 0.556