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 3km5_1_B DATA FIRST_RESID 1157 DATA SEQUENCE ADFTETFESS THGEAPAEWT TIDADGDGQG WLCLSSGQLD WLTAHGGSNV DATA SEQUENCE VSSFSWNGMA LNPDNYLISK DVTGATKVKY YYAVNDGFPG DHYAVMISKT DATA SEQUENCE GTNAGDFTVV FEETPNGINK GGARFGLSTE XXXAKPQSVW IERTVDLPAG DATA SEQUENCE TKYVAFRHYN CSDLNYILLD DIQFTM 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 1157 A HA 0.000 nan 4.320 nan 0.000 0.244 1157 A C 0.000 177.697 177.584 0.188 0.000 1.274 1157 A CA 0.000 52.093 52.037 0.094 0.000 0.836 1157 A CB 0.000 19.035 19.000 0.059 0.000 0.831 1158 D N 0.808 121.306 120.400 0.164 0.000 2.472 1158 D HA 0.478 5.118 4.640 -0.000 0.000 0.237 1158 D C 0.066 176.540 176.300 0.290 0.000 1.141 1158 D CA 1.317 55.429 54.000 0.187 0.000 0.875 1158 D CB 0.326 41.186 40.800 0.099 0.000 1.192 1158 D HN 0.622 nan 8.370 nan 0.000 0.450 1159 F N -2.129 117.889 119.950 0.113 0.000 2.645 1159 F HA 0.581 5.108 4.527 -0.000 0.000 0.310 1159 F C -0.978 174.912 175.800 0.150 0.000 1.102 1159 F CA -0.966 57.097 58.000 0.105 0.000 0.952 1159 F CB 1.384 40.430 39.000 0.076 0.000 1.326 1159 F HN -0.011 nan 8.300 nan 0.000 0.456 1160 T N 1.331 115.993 114.554 0.180 0.000 2.792 1160 T HA 0.334 4.684 4.350 -0.000 0.000 0.280 1160 T C -1.092 173.701 174.700 0.156 0.000 0.990 1160 T CA -0.424 61.715 62.100 0.065 0.000 0.960 1160 T CB 1.365 70.262 68.868 0.048 0.000 0.939 1160 T HN 0.723 nan 8.240 nan 0.000 0.439 1161 E N 2.187 122.446 120.200 0.099 0.000 2.129 1161 E HA 0.221 4.571 4.350 -0.000 0.000 0.283 1161 E C 1.194 177.610 176.600 -0.306 0.000 1.080 1161 E CA -0.281 56.094 56.400 -0.041 0.000 0.867 1161 E CB 0.457 30.160 29.700 0.005 0.000 1.056 1161 E HN 0.696 nan 8.360 nan 0.000 0.404 1162 T N 1.955 116.376 114.554 -0.223 0.000 3.065 1162 T HA 0.047 4.397 4.350 -0.000 0.000 0.252 1162 T C 0.626 175.285 174.700 -0.069 0.000 1.099 1162 T CA 0.170 62.191 62.100 -0.131 0.000 1.063 1162 T CB -0.425 68.423 68.868 -0.033 0.000 0.948 1162 T HN 0.518 nan 8.240 nan 0.000 0.506 1163 F N 0.955 120.933 119.950 0.048 0.000 2.935 1163 F HA -0.190 4.337 4.527 0.001 0.000 0.317 1163 F C 1.169 176.983 175.800 0.023 0.000 0.699 1163 F CA 0.742 58.753 58.000 0.020 0.000 1.127 1163 F CB -2.049 36.924 39.000 -0.046 0.000 1.491 1163 F HN 0.247 nan 8.300 nan 0.000 0.337 1164 E N -0.031 120.238 120.200 0.115 0.000 2.208 1164 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 1164 E C 2.186 178.834 176.600 0.080 0.000 0.988 1164 E CA 1.294 57.742 56.400 0.081 0.000 0.828 1164 E CB -0.352 29.371 29.700 0.037 0.000 0.763 1164 E HN 0.582 nan 8.360 nan 0.000 0.478 1165 S N -0.506 115.246 115.700 0.087 0.000 2.558 1165 S HA 0.108 4.578 4.470 -0.000 0.000 0.217 1165 S C 1.173 175.837 174.600 0.108 0.000 0.975 1165 S CA -0.316 57.934 58.200 0.083 0.000 0.912 1165 S CB 0.243 63.487 63.200 0.073 0.000 0.776 1165 S HN -0.125 nan 8.310 nan 0.000 0.526 1166 S N 1.694 117.483 115.700 0.148 0.000 2.632 1166 S HA 0.490 4.960 4.470 -0.000 0.000 0.267 1166 S C -0.063 174.610 174.600 0.122 0.000 1.276 1166 S CA -0.417 57.880 58.200 0.160 0.000 0.998 1166 S CB 1.191 64.535 63.200 0.240 0.000 0.953 1166 S HN 0.441 nan 8.310 nan 0.000 0.547 1167 T N 1.617 116.235 114.554 0.106 0.000 2.795 1167 T HA 0.242 4.592 4.350 -0.000 0.000 0.282 1167 T C -0.225 174.532 174.700 0.096 0.000 0.980 1167 T CA -0.333 61.827 62.100 0.099 0.000 1.012 1167 T CB 0.414 69.333 68.868 0.085 0.000 0.936 1167 T HN 0.654 nan 8.240 nan 0.000 0.457 1168 H N 1.426 120.510 119.070 0.023 0.000 3.094 1168 H HA 0.327 4.883 4.556 -0.001 0.000 0.320 1168 H C 1.442 176.782 175.328 0.021 0.000 1.000 1168 H CA 1.897 57.951 56.048 0.010 0.000 1.413 1168 H CB -0.112 29.646 29.762 -0.006 0.000 1.405 1168 H HN 0.919 nan 8.280 nan 0.000 0.586 1169 G N 3.543 112.099 108.800 -0.406 0.000 2.175 1169 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.244 1169 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.244 1169 G C -0.047 174.817 174.900 -0.060 0.000 0.982 1169 G CA 0.229 45.202 45.100 -0.212 0.000 0.641 1169 G HN 0.639 nan 8.290 nan 0.000 0.527 1170 E N 0.052 120.236 120.200 -0.026 0.000 2.263 1170 E HA 0.694 5.044 4.350 -0.000 0.000 0.264 1170 E C 0.559 177.185 176.600 0.043 0.000 0.923 1170 E CA -0.107 56.309 56.400 0.028 0.000 0.802 1170 E CB 1.674 31.406 29.700 0.054 0.000 1.228 1170 E HN 0.777 nan 8.360 nan 0.000 0.417 1171 A N 2.550 125.417 122.820 0.078 0.000 2.520 1171 A HA 0.293 4.613 4.320 -0.000 0.000 0.235 1171 A C -2.102 175.559 177.584 0.128 0.000 1.065 1171 A CA -0.701 51.402 52.037 0.110 0.000 0.764 1171 A CB -0.690 18.395 19.000 0.143 0.000 1.002 1171 A HN 0.248 nan 8.150 nan 0.000 0.502 1172 P HA 0.176 nan 4.420 nan 0.000 0.267 1172 P C 0.836 178.335 177.300 0.331 0.000 1.200 1172 P CA 0.652 63.893 63.100 0.235 0.000 0.772 1172 P CB 0.709 32.528 31.700 0.198 0.000 0.855 1173 A N 3.210 126.212 122.820 0.304 0.000 1.908 1173 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 1173 A C 1.354 179.085 177.584 0.245 0.000 1.181 1173 A CA 1.635 53.811 52.037 0.231 0.000 0.627 1173 A CB -0.866 18.236 19.000 0.170 0.000 0.818 1173 A HN 0.677 nan 8.150 nan 0.000 0.445 1174 E N -2.349 118.058 120.200 0.346 0.000 2.419 1174 E HA 0.122 4.472 4.350 -0.000 0.000 0.190 1174 E C -1.091 175.548 176.600 0.066 0.000 1.040 1174 E CA -0.452 56.043 56.400 0.159 0.000 0.900 1174 E CB 0.170 29.892 29.700 0.036 0.000 1.054 1174 E HN 0.717 nan 8.360 nan 0.000 0.462 1175 W N 0.524 121.892 121.300 0.114 0.000 2.902 1175 W HA 0.336 4.996 4.660 0.001 0.000 0.346 1175 W C 0.312 176.886 176.519 0.091 0.000 1.139 1175 W CA -0.703 56.715 57.345 0.121 0.000 1.139 1175 W CB 1.063 30.615 29.460 0.153 0.000 1.439 1175 W HN -0.241 nan 8.180 nan 0.000 0.558 1176 T N -1.871 112.867 114.554 0.308 0.000 2.926 1176 T HA 0.891 5.241 4.350 -0.000 0.000 0.289 1176 T C -0.322 174.506 174.700 0.213 0.000 1.054 1176 T CA -0.668 61.552 62.100 0.200 0.000 1.015 1176 T CB 1.634 70.562 68.868 0.100 0.000 1.167 1176 T HN 0.533 nan 8.240 nan 0.000 0.526 1177 T N -1.472 113.186 114.554 0.174 0.000 2.896 1177 T HA 0.750 5.100 4.350 -0.000 0.000 0.297 1177 T C -1.043 173.754 174.700 0.162 0.000 1.108 1177 T CA -0.970 61.255 62.100 0.207 0.000 1.004 1177 T CB 1.184 70.200 68.868 0.247 0.000 1.159 1177 T HN 0.740 nan 8.240 nan 0.000 0.499 1178 I N 1.618 122.316 120.570 0.213 0.000 2.499 1178 I HA 0.333 4.502 4.170 -0.000 0.000 0.288 1178 I C -1.088 175.172 176.117 0.239 0.000 1.048 1178 I CA -0.782 60.608 61.300 0.150 0.000 1.062 1178 I CB 2.099 40.091 38.000 -0.014 0.000 1.238 1178 I HN 0.754 nan 8.210 nan 0.000 0.426 1179 D N 5.324 125.821 120.400 0.162 0.000 2.564 1179 D HA 0.383 5.023 4.640 -0.000 0.000 0.226 1179 D C 0.965 177.341 176.300 0.126 0.000 1.149 1179 D CA -0.204 53.883 54.000 0.145 0.000 0.994 1179 D CB 1.191 42.049 40.800 0.097 0.000 1.029 1179 D HN 0.612 nan 8.370 nan 0.000 0.517 1180 A N 3.160 126.089 122.820 0.182 0.000 1.969 1180 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 1180 A C 1.828 179.477 177.584 0.108 0.000 1.169 1180 A CA 1.375 53.500 52.037 0.148 0.000 0.635 1180 A CB -0.248 18.902 19.000 0.251 0.000 0.810 1180 A HN 0.664 nan 8.150 nan 0.000 0.445 1181 D N -1.599 118.862 120.400 0.101 0.000 2.269 1181 D HA 0.101 4.741 4.640 -0.000 0.000 0.208 1181 D C 1.248 177.575 176.300 0.044 0.000 0.963 1181 D CA 1.156 55.195 54.000 0.065 0.000 0.864 1181 D CB -0.480 40.349 40.800 0.047 0.000 0.936 1181 D HN 0.841 nan 8.370 nan 0.000 0.505 1182 G N 2.365 111.192 108.800 0.046 0.000 2.132 1182 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.234 1182 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.234 1182 G C 0.380 175.292 174.900 0.019 0.000 0.989 1182 G CA 0.472 45.591 45.100 0.033 0.000 0.676 1182 G HN 0.539 nan 8.290 nan 0.000 0.522 1183 D N -0.077 120.332 120.400 0.015 0.000 2.328 1183 D HA 0.368 5.008 4.640 -0.000 0.000 0.221 1183 D C 1.752 178.050 176.300 -0.003 0.000 1.072 1183 D CA 0.380 54.379 54.000 -0.001 0.000 0.850 1183 D CB -0.602 40.190 40.800 -0.014 0.000 0.922 1183 D HN 1.544 nan 8.370 nan 0.000 0.516 1184 G N 0.118 108.924 108.800 0.011 0.000 2.168 1184 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 1184 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 1184 G C -0.146 174.759 174.900 0.009 0.000 0.997 1184 G CA 0.259 45.366 45.100 0.011 0.000 0.708 1184 G HN 0.511 nan 8.290 nan 0.000 0.520 1185 Q N -0.812 118.996 119.800 0.013 0.000 2.304 1185 Q HA 0.633 4.973 4.340 -0.000 0.000 0.270 1185 Q C 0.398 176.417 176.000 0.033 0.000 1.035 1185 Q CA -0.124 55.687 55.803 0.014 0.000 0.781 1185 Q CB 2.267 30.999 28.738 -0.010 0.000 1.261 1185 Q HN 0.568 nan 8.270 nan 0.000 0.444 1186 G N 0.793 109.624 108.800 0.052 0.000 2.947 1186 G HA2 0.467 4.427 3.960 -0.000 0.000 0.293 1186 G HA3 0.467 4.427 3.960 -0.000 0.000 0.293 1186 G C -1.833 173.097 174.900 0.051 0.000 1.243 1186 G CA -0.843 44.293 45.100 0.060 0.000 0.802 1186 G HN 0.488 nan 8.290 nan 0.000 0.560 1187 W N 0.623 121.968 121.300 0.075 0.000 2.304 1187 W HA 0.634 5.295 4.660 0.003 0.000 0.313 1187 W C 0.012 176.516 176.519 -0.025 0.000 1.323 1187 W CA -0.048 57.302 57.345 0.008 0.000 1.223 1187 W CB 0.736 30.180 29.460 -0.026 0.000 1.237 1187 W HN 0.074 nan 8.180 nan 0.000 0.535 1188 L N 4.617 125.941 121.223 0.169 0.000 2.401 1188 L HA 0.366 4.705 4.340 -0.000 0.000 0.266 1188 L C -0.199 176.635 176.870 -0.059 0.000 0.991 1188 L CA -1.151 53.715 54.840 0.042 0.000 0.818 1188 L CB 1.693 43.758 42.059 0.011 0.000 1.321 1188 L HN 0.395 nan 8.230 nan 0.000 0.413 1189 C N 4.265 123.500 119.300 -0.109 0.000 2.653 1189 C HA 0.431 4.891 4.460 -0.000 0.000 0.421 1189 C C 0.080 174.969 174.990 -0.168 0.000 1.334 1189 C CA -0.286 58.637 59.018 -0.158 0.000 1.885 1189 C CB -0.963 26.743 27.740 -0.055 0.000 2.645 1189 C HN 0.591 nan 8.230 nan 0.000 0.601 1190 L N 5.602 126.753 121.223 -0.118 0.000 2.354 1190 L HA 0.567 4.907 4.340 -0.000 0.000 0.269 1190 L C 0.022 176.953 176.870 0.102 0.000 1.005 1190 L CA -0.192 54.634 54.840 -0.023 0.000 0.819 1190 L CB 1.807 43.843 42.059 -0.038 0.000 1.311 1190 L HN 0.695 nan 8.230 nan 0.000 0.423 1191 S N -0.540 115.339 115.700 0.298 0.000 2.473 1191 S HA 0.238 4.708 4.470 -0.000 0.000 0.307 1191 S C 0.925 175.477 174.600 -0.081 0.000 1.094 1191 S CA -0.319 57.919 58.200 0.063 0.000 1.070 1191 S CB 1.573 64.796 63.200 0.038 0.000 1.019 1191 S HN 0.731 nan 8.310 nan 0.000 0.480 1192 S N 3.622 119.256 115.700 -0.110 0.000 2.469 1192 S HA -0.030 4.440 4.470 -0.000 0.000 0.238 1192 S C 1.815 176.330 174.600 -0.142 0.000 0.998 1192 S CA 1.028 59.134 58.200 -0.157 0.000 0.957 1192 S CB -0.773 62.358 63.200 -0.115 0.000 0.764 1192 S HN 0.914 nan 8.310 nan 0.000 0.514 1193 G N 0.539 109.266 108.800 -0.121 0.000 2.534 1193 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 1193 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 1193 G C 1.541 176.342 174.900 -0.165 0.000 1.128 1193 G CA 0.354 45.383 45.100 -0.117 0.000 0.784 1193 G HN 0.571 nan 8.290 nan 0.000 0.542 1194 Q N -0.983 118.665 119.800 -0.255 0.000 2.316 1194 Q HA 0.308 4.648 4.340 -0.000 0.000 0.235 1194 Q C 0.164 176.018 176.000 -0.244 0.000 0.863 1194 Q CA 0.118 55.721 55.803 -0.333 0.000 0.939 1194 Q CB 1.127 29.402 28.738 -0.772 0.000 1.108 1194 Q HN 0.348 nan 8.270 nan 0.000 0.522 1195 L N 1.111 122.180 121.223 -0.257 0.000 2.345 1195 L HA 0.321 4.661 4.340 -0.000 0.000 0.274 1195 L C 0.966 177.650 176.870 -0.309 0.000 0.999 1195 L CA -0.144 54.509 54.840 -0.312 0.000 0.849 1195 L CB 1.406 43.093 42.059 -0.620 0.000 1.220 1195 L HN 0.097 nan 8.230 nan 0.000 0.422 1196 D N 3.223 123.559 120.400 -0.106 0.000 2.182 1196 D HA -0.209 4.431 4.640 -0.000 0.000 0.201 1196 D C 1.591 177.904 176.300 0.023 0.000 0.986 1196 D CA 1.850 55.841 54.000 -0.016 0.000 0.847 1196 D CB -0.237 40.609 40.800 0.076 0.000 0.942 1196 D HN 0.826 nan 8.370 nan 0.000 0.467 1197 W N -0.414 120.900 121.300 0.023 0.000 2.678 1197 W HA 0.354 5.015 4.660 0.002 0.000 0.256 1197 W C 0.338 176.777 176.519 -0.133 0.000 1.280 1197 W CA -0.343 56.958 57.345 -0.073 0.000 1.345 1197 W CB -0.541 28.860 29.460 -0.097 0.000 1.118 1197 W HN 0.173 nan 8.180 nan 0.000 0.629 1198 L N 2.829 123.779 121.223 -0.454 0.000 2.312 1198 L HA 0.516 4.856 4.340 -0.000 0.000 0.281 1198 L C -0.547 176.229 176.870 -0.156 0.000 1.070 1198 L CA 0.352 54.903 54.840 -0.482 0.000 0.805 1198 L CB 1.812 43.331 42.059 -0.902 0.000 1.174 1198 L HN -0.193 nan 8.230 nan 0.000 0.434 1199 T N 4.969 119.523 114.554 0.001 0.000 2.840 1199 T HA 0.738 5.088 4.350 -0.000 0.000 0.287 1199 T C -0.164 174.667 174.700 0.219 0.000 0.991 1199 T CA -0.240 61.905 62.100 0.076 0.000 0.964 1199 T CB 1.386 70.324 68.868 0.116 0.000 0.954 1199 T HN 0.901 nan 8.240 nan 0.000 0.438 1200 A N 1.746 124.614 122.820 0.080 0.000 2.346 1200 A HA 0.282 4.602 4.320 -0.000 0.000 0.252 1200 A C 1.304 178.706 177.584 -0.303 0.000 1.089 1200 A CA -0.177 51.854 52.037 -0.009 0.000 0.797 1200 A CB 0.019 18.962 19.000 -0.094 0.000 1.047 1200 A HN 1.086 nan 8.150 nan 0.000 0.494 1201 H N 0.838 119.231 119.070 -1.128 0.000 2.357 1201 H HA 0.014 4.570 4.556 -0.000 0.000 0.301 1201 H C 0.830 175.758 175.328 -0.666 0.000 1.082 1201 H CA 1.453 56.664 56.048 -1.394 0.000 1.342 1201 H CB 0.239 28.934 29.762 -1.778 0.000 1.389 1201 H HN 0.686 nan 8.280 nan 0.000 0.511 1202 G N -1.297 107.220 108.800 -0.472 0.000 2.638 1202 G HA2 0.459 4.419 3.960 -0.000 0.000 0.302 1202 G HA3 0.459 4.419 3.960 -0.000 0.000 0.302 1202 G C -0.144 174.644 174.900 -0.186 0.000 1.365 1202 G CA -0.027 44.876 45.100 -0.329 0.000 0.987 1202 G HN 0.637 nan 8.290 nan 0.000 0.495 1203 G N 1.060 109.773 108.800 -0.145 0.000 2.564 1203 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.273 1203 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.273 1203 G C 1.208 176.062 174.900 -0.077 0.000 1.242 1203 G CA 0.699 45.747 45.100 -0.087 0.000 0.951 1203 G HN 1.468 nan 8.290 nan 0.000 0.564 1204 S N 0.834 116.508 115.700 -0.044 0.000 2.505 1204 S HA 0.232 4.702 4.470 -0.000 0.000 0.216 1204 S C 0.571 175.158 174.600 -0.022 0.000 1.018 1204 S CA 0.410 58.587 58.200 -0.039 0.000 0.911 1204 S CB 0.104 63.286 63.200 -0.030 0.000 0.818 1204 S HN 0.590 nan 8.310 nan 0.000 0.497 1205 N N 1.132 119.837 118.700 0.008 0.000 2.370 1205 N HA 0.600 5.340 4.740 -0.000 0.000 0.303 1205 N C -0.513 175.031 175.510 0.056 0.000 1.103 1205 N CA -0.468 52.609 53.050 0.044 0.000 0.848 1205 N CB 2.090 40.640 38.487 0.105 0.000 1.235 1205 N HN 0.100 nan 8.380 nan 0.000 0.496 1206 V N -1.794 118.111 119.914 -0.014 0.000 3.156 1206 V HA 0.732 4.852 4.120 -0.000 0.000 0.311 1206 V C -0.618 175.194 176.094 -0.471 0.000 1.208 1206 V CA -0.805 61.428 62.300 -0.111 0.000 1.063 1206 V CB 1.730 33.584 31.823 0.051 0.000 1.098 1206 V HN 0.281 nan 8.190 nan 0.000 0.452 1207 V N 1.310 120.754 119.914 -0.783 0.000 2.769 1207 V HA 0.938 5.058 4.120 -0.000 0.000 0.312 1207 V C -0.046 175.942 176.094 -0.176 0.000 1.058 1207 V CA 0.644 62.537 62.300 -0.679 0.000 0.952 1207 V CB 2.169 33.238 31.823 -1.256 0.000 1.019 1207 V HN 1.711 nan 8.190 nan 0.000 0.445 1208 S N 3.337 119.037 115.700 0.001 0.000 2.564 1208 S HA 0.793 5.263 4.470 -0.000 0.000 0.274 1208 S C -0.875 173.575 174.600 -0.250 0.000 1.124 1208 S CA -0.524 57.614 58.200 -0.105 0.000 0.869 1208 S CB 1.843 64.940 63.200 -0.171 0.000 1.105 1208 S HN 1.135 nan 8.310 nan 0.000 0.472 1209 S N 0.926 116.211 115.700 -0.691 0.000 2.548 1209 S HA 0.757 5.227 4.470 -0.000 0.000 0.276 1209 S C -1.848 172.484 174.600 -0.446 0.000 1.129 1209 S CA -0.674 57.112 58.200 -0.691 0.000 0.931 1209 S CB 0.490 62.820 63.200 -1.450 0.000 1.068 1209 S HN 0.568 nan 8.310 nan 0.000 0.480 1210 F N 2.536 122.495 119.950 0.016 0.000 2.443 1210 F HA 0.410 4.937 4.527 0.001 0.000 0.335 1210 F C 1.511 177.411 175.800 0.167 0.000 1.104 1210 F CA -0.506 57.582 58.000 0.147 0.000 1.013 1210 F CB 2.275 41.327 39.000 0.088 0.000 1.136 1210 F HN 0.702 nan 8.300 nan 0.000 0.470 1211 S N 1.050 116.974 115.700 0.374 0.000 2.539 1211 S HA 0.123 4.593 4.470 -0.000 0.000 0.221 1211 S C -0.554 174.198 174.600 0.253 0.000 0.987 1211 S CA -0.393 57.926 58.200 0.198 0.000 0.929 1211 S CB -0.062 63.218 63.200 0.135 0.000 0.832 1211 S HN 0.668 nan 8.310 nan 0.000 0.492 1212 W N 1.682 123.053 121.300 0.117 0.000 3.259 1212 W HA 0.666 5.319 4.660 -0.011 0.000 0.331 1212 W C -1.703 174.865 176.519 0.081 0.000 1.144 1212 W CA -0.593 56.767 57.345 0.025 0.000 1.227 1212 W CB 1.480 30.879 29.460 -0.102 0.000 1.371 1212 W HN 0.039 nan 8.180 nan 0.000 0.491 1213 N N 4.357 122.683 118.700 -0.624 0.000 2.685 1213 N HA 0.351 5.090 4.740 -0.000 0.000 0.252 1213 N C 0.467 175.291 175.510 -1.144 0.000 1.261 1213 N CA 0.610 53.199 53.050 -0.768 0.000 0.768 1213 N CB 0.967 39.082 38.487 -0.620 0.000 1.304 1213 N HN 1.016 nan 8.380 nan 0.000 0.536 1214 G N 2.279 109.888 108.800 -1.985 0.000 2.609 1214 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 1214 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 1214 G C 0.247 174.483 174.900 -1.106 0.000 1.177 1214 G CA 1.092 45.421 45.100 -1.285 0.000 0.707 1214 G HN 0.764 nan 8.290 nan 0.000 0.513 1215 M N -0.858 118.094 119.600 -1.080 0.000 2.691 1215 M HA 0.873 5.353 4.480 -0.000 0.000 0.293 1215 M C 0.049 175.990 176.300 -0.598 0.000 1.259 1215 M CA -0.516 54.423 55.300 -0.603 0.000 0.827 1215 M CB 1.957 34.382 32.600 -0.292 0.000 1.753 1215 M HN 1.207 nan 8.290 nan 0.000 0.465 1216 A N 2.156 124.900 122.820 -0.126 0.000 2.477 1216 A HA 0.631 4.951 4.320 -0.000 0.000 0.246 1216 A C -0.608 176.948 177.584 -0.047 0.000 1.078 1216 A CA -0.286 51.775 52.037 0.039 0.000 0.770 1216 A CB -0.049 19.017 19.000 0.109 0.000 1.011 1216 A HN 0.780 nan 8.150 nan 0.000 0.494 1217 L N 1.189 122.403 121.223 -0.015 0.000 2.301 1217 L HA 0.490 4.830 4.340 -0.000 0.000 0.264 1217 L C 0.005 176.860 176.870 -0.026 0.000 1.016 1217 L CA -0.888 53.932 54.840 -0.032 0.000 0.821 1217 L CB 1.867 43.908 42.059 -0.030 0.000 1.346 1217 L HN 0.748 nan 8.230 nan 0.000 0.429 1218 N N 1.672 120.348 118.700 -0.040 0.000 2.841 1218 N HA 0.316 5.056 4.740 -0.000 0.000 0.257 1218 N C -2.654 172.816 175.510 -0.067 0.000 1.396 1218 N CA -1.587 51.434 53.050 -0.048 0.000 0.823 1218 N CB 0.879 39.352 38.487 -0.024 0.000 1.162 1218 N HN 0.213 nan 8.380 nan 0.000 0.503 1219 P HA 0.212 nan 4.420 nan 0.000 0.274 1219 P C -0.892 176.369 177.300 -0.066 0.000 1.231 1219 P CA 0.029 63.034 63.100 -0.158 0.000 0.790 1219 P CB 1.120 32.569 31.700 -0.419 0.000 0.951 1220 D N 1.805 122.217 120.400 0.020 0.000 2.517 1220 D HA 0.178 4.818 4.640 -0.000 0.000 0.263 1220 D C -1.183 175.207 176.300 0.150 0.000 1.233 1220 D CA -0.348 53.715 54.000 0.107 0.000 0.849 1220 D CB -0.343 40.552 40.800 0.158 0.000 1.261 1220 D HN 0.087 nan 8.370 nan 0.000 0.516 1221 N N 1.780 120.549 118.700 0.116 0.000 2.372 1221 N HA 0.301 5.041 4.740 -0.000 0.000 0.291 1221 N C -0.971 174.810 175.510 0.452 0.000 1.024 1221 N CA -0.214 52.985 53.050 0.248 0.000 0.873 1221 N CB 1.160 39.647 38.487 0.000 0.000 1.206 1221 N HN 0.253 nan 8.380 nan 0.000 0.486 1222 Y N 0.755 121.294 120.300 0.398 0.000 2.352 1222 Y HA 0.464 5.014 4.550 -0.000 0.000 0.339 1222 Y C -0.118 175.900 175.900 0.197 0.000 0.992 1222 Y CA -1.152 57.103 58.100 0.258 0.000 1.100 1222 Y CB 1.845 40.298 38.460 -0.011 0.000 1.192 1222 Y HN 0.314 nan 8.280 nan 0.000 0.458 1223 L N 5.589 126.797 121.223 -0.025 0.000 2.319 1223 L HA 0.618 4.957 4.340 -0.000 0.000 0.281 1223 L C -1.404 175.579 176.870 0.189 0.000 1.005 1223 L CA -0.461 54.257 54.840 -0.204 0.000 0.828 1223 L CB 0.508 41.893 42.059 -1.123 0.000 1.227 1223 L HN 0.519 nan 8.230 nan 0.000 0.415 1224 I N 4.201 124.980 120.570 0.349 0.000 2.406 1224 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 1224 I C 0.487 176.822 176.117 0.364 0.000 0.999 1224 I CA -0.602 60.891 61.300 0.321 0.000 1.124 1224 I CB 2.033 40.116 38.000 0.140 0.000 1.289 1224 I HN 0.756 nan 8.210 nan 0.000 0.441 1225 S N 5.742 121.527 115.700 0.141 0.000 2.596 1225 S HA 0.238 4.708 4.470 -0.000 0.000 0.260 1225 S C 0.104 174.591 174.600 -0.188 0.000 1.336 1225 S CA -0.701 57.175 58.200 -0.541 0.000 0.993 1225 S CB 0.792 63.679 63.200 -0.521 0.000 0.923 1225 S HN 0.694 nan 8.310 nan 0.000 0.567 1226 K N 0.062 120.239 120.400 -0.373 0.000 2.156 1226 K HA 0.110 4.430 4.320 -0.000 0.000 0.242 1226 K C -0.219 176.343 176.600 -0.063 0.000 1.033 1226 K CA -0.521 55.691 56.287 -0.126 0.000 0.878 1226 K CB 0.014 32.373 32.500 -0.236 0.000 1.057 1226 K HN 0.588 nan 8.250 nan 0.000 0.505 1227 D N 1.281 121.636 120.400 -0.075 0.000 2.412 1227 D HA -0.023 4.617 4.640 -0.000 0.000 0.257 1227 D C 0.175 176.298 176.300 -0.295 0.000 1.217 1227 D CA -0.158 53.641 54.000 -0.336 0.000 0.897 1227 D CB 0.694 41.332 40.800 -0.271 0.000 1.132 1227 D HN 0.455 nan 8.370 nan 0.000 0.493 1228 V N 1.317 121.038 119.914 -0.321 0.000 2.940 1228 V HA 0.240 4.360 4.120 -0.000 0.000 0.366 1228 V C 0.572 176.568 176.094 -0.163 0.000 1.353 1228 V CA -0.702 61.448 62.300 -0.250 0.000 1.232 1228 V CB -0.426 31.146 31.823 -0.419 0.000 1.278 1228 V HN 0.375 nan 8.190 nan 0.000 0.546 1229 T N 2.702 117.143 114.554 -0.189 0.000 2.819 1229 T HA 0.353 4.703 4.350 -0.000 0.000 0.282 1229 T C 1.481 176.139 174.700 -0.070 0.000 1.013 1229 T CA 1.876 63.897 62.100 -0.132 0.000 1.159 1229 T CB 0.180 68.963 68.868 -0.142 0.000 1.007 1229 T HN 1.515 nan 8.240 nan 0.000 0.514 1230 G N 1.944 110.720 108.800 -0.039 0.000 2.232 1230 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.226 1230 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.226 1230 G C 0.291 175.205 174.900 0.024 0.000 0.996 1230 G CA -0.097 44.999 45.100 -0.007 0.000 0.626 1230 G HN 1.213 nan 8.290 nan 0.000 0.509 1231 A N 0.779 123.622 122.820 0.037 0.000 2.488 1231 A HA 0.633 4.952 4.320 -0.000 0.000 0.249 1231 A C 1.443 179.076 177.584 0.081 0.000 1.083 1231 A CA 1.686 53.780 52.037 0.095 0.000 0.768 1231 A CB 0.325 19.427 19.000 0.171 0.000 1.017 1231 A HN 1.450 nan 8.150 nan 0.000 0.496 1232 T N -1.306 113.294 114.554 0.077 0.000 2.985 1232 T HA 0.373 4.723 4.350 -0.000 0.000 0.254 1232 T C 0.291 175.022 174.700 0.053 0.000 1.021 1232 T CA 0.206 62.339 62.100 0.055 0.000 0.957 1232 T CB -0.024 68.867 68.868 0.038 0.000 1.047 1232 T HN 0.562 nan 8.240 nan 0.000 0.511 1233 K N 0.484 120.921 120.400 0.060 0.000 2.527 1233 K HA 0.681 5.001 4.320 -0.000 0.000 0.260 1233 K C -2.173 174.433 176.600 0.011 0.000 0.937 1233 K CA -0.757 55.547 56.287 0.027 0.000 0.826 1233 K CB 2.847 35.347 32.500 0.001 0.000 1.359 1233 K HN 0.009 nan 8.250 nan 0.000 0.434 1234 V N 3.733 123.629 119.914 -0.030 0.000 2.540 1234 V HA 0.644 4.764 4.120 -0.000 0.000 0.302 1234 V C -1.386 174.675 176.094 -0.055 0.000 1.035 1234 V CA -0.564 61.650 62.300 -0.143 0.000 0.873 1234 V CB 1.577 33.282 31.823 -0.195 0.000 0.992 1234 V HN 0.708 nan 8.190 nan 0.000 0.428 1235 K N 6.557 126.890 120.400 -0.111 0.000 2.270 1235 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 1235 K C -1.786 174.762 176.600 -0.087 0.000 0.936 1235 K CA -0.330 55.861 56.287 -0.160 0.000 0.809 1235 K CB 1.973 34.357 32.500 -0.193 0.000 1.131 1235 K HN 0.840 nan 8.250 nan 0.000 0.427 1236 Y N 0.107 120.230 120.300 -0.294 0.000 2.725 1236 Y HA 0.519 5.069 4.550 -0.000 0.000 0.333 1236 Y C -1.891 173.745 175.900 -0.439 0.000 1.242 1236 Y CA -1.328 56.631 58.100 -0.235 0.000 1.059 1236 Y CB 0.921 39.339 38.460 -0.070 0.000 1.306 1236 Y HN 0.373 nan 8.280 nan 0.000 0.454 1237 Y N 1.546 121.880 120.300 0.057 0.000 2.376 1237 Y HA 0.545 5.095 4.550 -0.001 0.000 0.340 1237 Y C -0.768 175.379 175.900 0.412 0.000 0.965 1237 Y CA -1.134 56.977 58.100 0.019 0.000 1.078 1237 Y CB 1.767 39.989 38.460 -0.397 0.000 1.193 1237 Y HN 0.670 nan 8.280 nan 0.000 0.452 1238 Y N 0.709 121.257 120.300 0.415 0.000 2.562 1238 Y HA 0.982 5.532 4.550 -0.001 0.000 0.343 1238 Y C -1.254 174.606 175.900 -0.066 0.000 1.025 1238 Y CA -1.835 56.411 58.100 0.243 0.000 1.082 1238 Y CB 1.500 40.016 38.460 0.093 0.000 1.264 1238 Y HN 0.666 nan 8.280 nan 0.000 0.478 1239 A N 2.367 125.049 122.820 -0.230 0.000 2.475 1239 A HA 0.831 5.151 4.320 -0.000 0.000 0.301 1239 A C -1.209 176.365 177.584 -0.016 0.000 1.059 1239 A CA -0.224 51.515 52.037 -0.497 0.000 0.710 1239 A CB 1.288 19.453 19.000 -1.391 0.000 1.288 1239 A HN 1.642 nan 8.150 nan 0.000 0.408 1240 V N -0.424 119.476 119.914 -0.024 0.000 3.141 1240 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 1240 V C -0.218 175.713 176.094 -0.273 0.000 1.157 1240 V CA -1.205 60.998 62.300 -0.162 0.000 1.041 1240 V CB 1.943 33.728 31.823 -0.063 0.000 1.071 1240 V HN 0.856 nan 8.190 nan 0.000 0.441 1241 N N 1.235 119.571 118.700 -0.607 0.000 2.420 1241 N HA 0.080 4.820 4.740 -0.000 0.000 0.262 1241 N C 0.525 175.984 175.510 -0.086 0.000 1.144 1241 N CA 0.518 53.409 53.050 -0.265 0.000 0.952 1241 N CB 1.027 39.351 38.487 -0.272 0.000 1.081 1241 N HN 0.991 nan 8.380 nan 0.000 0.480 1242 D N 2.570 122.948 120.400 -0.036 0.000 2.221 1242 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 1242 D C 1.620 177.874 176.300 -0.076 0.000 0.982 1242 D CA 1.538 55.513 54.000 -0.042 0.000 0.857 1242 D CB -0.068 40.714 40.800 -0.029 0.000 0.934 1242 D HN 0.759 nan 8.370 nan 0.000 0.475 1243 G N -1.546 107.212 108.800 -0.070 0.000 2.484 1243 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.218 1243 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.218 1243 G C 0.241 174.761 174.900 -0.634 0.000 1.130 1243 G CA 0.120 45.049 45.100 -0.286 0.000 0.784 1243 G HN 0.291 nan 8.290 nan 0.000 0.543 1244 F N 0.174 120.051 119.950 -0.122 0.000 2.708 1244 F HA 0.309 4.836 4.527 -0.000 0.000 0.344 1244 F C -1.824 173.899 175.800 -0.129 0.000 1.447 1244 F CA -1.636 56.287 58.000 -0.129 0.000 1.140 1244 F CB 2.249 41.150 39.000 -0.166 0.000 1.657 1244 F HN -0.099 nan 8.300 nan 0.000 0.598 1245 P HA 0.004 nan 4.420 nan 0.000 0.227 1245 P C 1.324 178.642 177.300 0.029 0.000 1.161 1245 P CA 0.749 63.849 63.100 -0.000 0.000 0.788 1245 P CB 0.374 32.077 31.700 0.006 0.000 0.822 1246 G N 1.089 109.917 108.800 0.045 0.000 3.392 1246 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.247 1246 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.247 1246 G C -0.117 174.841 174.900 0.097 0.000 1.161 1246 G CA -0.155 44.983 45.100 0.063 0.000 1.739 1246 G HN 0.125 nan 8.290 nan 0.000 0.619 1247 D N 0.895 121.352 120.400 0.095 0.000 2.470 1247 D HA 0.056 4.696 4.640 -0.000 0.000 0.226 1247 D C 0.155 176.589 176.300 0.223 0.000 1.196 1247 D CA -0.132 53.966 54.000 0.163 0.000 0.979 1247 D CB 0.389 41.201 40.800 0.020 0.000 1.059 1247 D HN 0.419 nan 8.370 nan 0.000 0.515 1248 H N 2.726 121.877 119.070 0.135 0.000 3.034 1248 H HA 0.092 4.647 4.556 -0.001 0.000 0.324 1248 H C -0.837 174.623 175.328 0.220 0.000 1.015 1248 H CA 0.476 56.551 56.048 0.046 0.000 1.429 1248 H CB 0.111 29.783 29.762 -0.150 0.000 1.429 1248 H HN 0.380 nan 8.280 nan 0.000 0.585 1249 Y N 1.951 121.942 120.300 -0.516 0.000 2.625 1249 Y HA 0.743 5.293 4.550 -0.001 0.000 0.338 1249 Y C -1.783 174.006 175.900 -0.185 0.000 1.123 1249 Y CA -1.010 57.001 58.100 -0.147 0.000 1.046 1249 Y CB 0.724 39.233 38.460 0.081 0.000 1.299 1249 Y HN 0.795 nan 8.280 nan 0.000 0.464 1250 A N 1.520 124.375 122.820 0.059 0.000 2.413 1250 A HA 0.785 5.104 4.320 -0.000 0.000 0.307 1250 A C -1.743 175.931 177.584 0.150 0.000 1.087 1250 A CA -0.919 51.118 52.037 0.001 0.000 0.750 1250 A CB 1.617 20.671 19.000 0.090 0.000 1.296 1250 A HN 0.757 nan 8.150 nan 0.000 0.423 1251 V N 2.547 122.549 119.914 0.148 0.000 2.394 1251 V HA 0.530 4.650 4.120 -0.000 0.000 0.282 1251 V C 0.060 176.155 176.094 0.000 0.000 1.031 1251 V CA 0.111 62.367 62.300 -0.073 0.000 0.881 1251 V CB 0.820 32.587 31.823 -0.094 0.000 0.982 1251 V HN 0.906 nan 8.190 nan 0.000 0.451 1252 M N 5.796 125.380 119.600 -0.026 0.000 2.644 1252 M HA 0.726 5.205 4.480 -0.000 0.000 0.304 1252 M C -1.036 175.430 176.300 0.276 0.000 1.215 1252 M CA -0.776 54.606 55.300 0.137 0.000 0.871 1252 M CB 2.517 35.217 32.600 0.166 0.000 1.740 1252 M HN 0.661 nan 8.290 nan 0.000 0.464 1253 I N -1.591 119.184 120.570 0.341 0.000 2.730 1253 I HA 0.824 4.994 4.170 -0.000 0.000 0.298 1253 I C -0.705 175.507 176.117 0.159 0.000 1.089 1253 I CA -0.430 61.061 61.300 0.318 0.000 1.041 1253 I CB 2.239 40.332 38.000 0.155 0.000 1.235 1253 I HN 0.611 nan 8.210 nan 0.000 0.423 1254 S N 2.780 118.432 115.700 -0.080 0.000 2.532 1254 S HA 0.586 5.056 4.470 -0.000 0.000 0.301 1254 S C 0.187 174.713 174.600 -0.124 0.000 1.083 1254 S CA -0.699 57.278 58.200 -0.372 0.000 1.025 1254 S CB 1.438 64.086 63.200 -0.921 0.000 1.056 1254 S HN 0.774 nan 8.310 nan 0.000 0.494 1255 K N 1.611 121.942 120.400 -0.115 0.000 2.358 1255 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 1255 K C 0.977 177.534 176.600 -0.072 0.000 1.030 1255 K CA 0.476 56.714 56.287 -0.082 0.000 1.097 1255 K CB 0.658 33.124 32.500 -0.058 0.000 0.862 1255 K HN 0.807 nan 8.250 nan 0.000 0.534 1256 T N -3.292 111.231 114.554 -0.052 0.000 3.349 1256 T HA 0.295 4.645 4.350 -0.000 0.000 0.169 1256 T C 1.042 175.792 174.700 0.083 0.000 0.938 1256 T CA 0.092 62.183 62.100 -0.015 0.000 1.017 1256 T CB 0.016 68.858 68.868 -0.044 0.000 1.476 1256 T HN 0.058 nan 8.240 nan 0.000 0.327 1257 G N 0.552 109.354 108.800 0.004 0.000 3.107 1257 G HA2 0.497 4.457 3.960 -0.000 0.000 0.232 1257 G HA3 0.497 4.457 3.960 -0.000 0.000 0.232 1257 G C 0.335 175.113 174.900 -0.203 0.000 1.339 1257 G CA 0.222 45.313 45.100 -0.016 0.000 1.033 1257 G HN 0.816 nan 8.290 nan 0.000 0.567 1258 T N -1.745 112.687 114.554 -0.204 0.000 3.132 1258 T HA 0.237 4.587 4.350 -0.000 0.000 0.274 1258 T C 0.252 174.990 174.700 0.064 0.000 1.011 1258 T CA -0.531 61.495 62.100 -0.123 0.000 0.899 1258 T CB -0.179 68.530 68.868 -0.267 0.000 1.089 1258 T HN 0.213 nan 8.240 nan 0.000 0.543 1259 N N 1.776 120.476 118.700 -0.000 0.000 2.479 1259 N HA 0.405 5.145 4.740 -0.000 0.000 0.257 1259 N C 1.619 177.185 175.510 0.094 0.000 1.232 1259 N CA 0.404 53.457 53.050 0.005 0.000 0.920 1259 N CB 1.178 39.651 38.487 -0.022 0.000 1.105 1259 N HN 0.318 nan 8.380 nan 0.000 0.444 1260 A N 2.339 125.124 122.820 -0.058 0.000 1.903 1260 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 1260 A C 1.979 179.654 177.584 0.152 0.000 1.191 1260 A CA 2.187 54.141 52.037 -0.138 0.000 0.638 1260 A CB -1.170 17.619 19.000 -0.352 0.000 0.823 1260 A HN 0.735 nan 8.150 nan 0.000 0.451 1261 G N -0.986 107.857 108.800 0.070 0.000 2.559 1261 G HA2 -0.107 3.852 3.960 -0.000 0.000 0.216 1261 G HA3 -0.107 3.852 3.960 -0.000 0.000 0.216 1261 G C 0.822 175.749 174.900 0.045 0.000 1.126 1261 G CA 1.006 46.147 45.100 0.069 0.000 0.778 1261 G HN 0.492 nan 8.290 nan 0.000 0.543 1262 D N -0.236 120.161 120.400 -0.006 0.000 2.347 1262 D HA 0.067 4.707 4.640 -0.000 0.000 0.215 1262 D C 0.205 176.336 176.300 -0.283 0.000 0.976 1262 D CA 0.154 54.048 54.000 -0.176 0.000 0.884 1262 D CB 0.070 40.679 40.800 -0.319 0.000 0.915 1262 D HN 0.268 nan 8.370 nan 0.000 0.526 1263 F N 0.551 120.535 119.950 0.057 0.000 2.379 1263 F HA 0.326 4.853 4.527 0.001 0.000 0.332 1263 F C 0.941 176.784 175.800 0.072 0.000 1.096 1263 F CA -0.301 57.752 58.000 0.089 0.000 1.105 1263 F CB 1.447 40.539 39.000 0.153 0.000 1.189 1263 F HN -0.437 nan 8.300 nan 0.000 0.515 1264 T N 1.860 116.556 114.554 0.237 0.000 2.876 1264 T HA 0.425 4.775 4.350 -0.000 0.000 0.289 1264 T C -0.672 174.117 174.700 0.148 0.000 1.014 1264 T CA -0.727 61.463 62.100 0.151 0.000 0.986 1264 T CB 1.798 70.721 68.868 0.091 0.000 1.021 1264 T HN 0.217 nan 8.240 nan 0.000 0.458 1265 V N 3.645 123.622 119.914 0.106 0.000 2.521 1265 V HA 0.099 4.219 4.120 -0.000 0.000 0.286 1265 V C 1.435 177.581 176.094 0.086 0.000 1.034 1265 V CA 0.216 62.567 62.300 0.085 0.000 1.045 1265 V CB 0.838 32.701 31.823 0.067 0.000 0.974 1265 V HN 0.888 nan 8.190 nan 0.000 0.480 1266 V N 2.554 122.531 119.914 0.104 0.000 3.635 1266 V HA 0.507 4.627 4.120 -0.000 0.000 0.266 1266 V C 0.035 176.243 176.094 0.189 0.000 1.316 1266 V CA 0.251 62.624 62.300 0.122 0.000 1.060 1266 V CB 0.074 31.968 31.823 0.117 0.000 0.820 1266 V HN 0.603 nan 8.190 nan 0.000 0.447 1267 F N 1.722 121.671 119.950 -0.002 0.000 2.650 1267 F HA 0.710 5.236 4.527 -0.001 0.000 0.310 1267 F C -1.380 174.367 175.800 -0.088 0.000 1.112 1267 F CA -0.444 57.542 58.000 -0.023 0.000 0.986 1267 F CB 1.651 40.657 39.000 0.009 0.000 1.285 1267 F HN 0.393 nan 8.300 nan 0.000 0.440 1268 E N 3.755 123.274 120.200 -1.135 0.000 2.412 1268 E HA 0.609 4.959 4.350 -0.000 0.000 0.279 1268 E C -2.185 173.694 176.600 -1.202 0.000 0.984 1268 E CA -1.078 54.669 56.400 -1.089 0.000 0.788 1268 E CB 3.048 32.490 29.700 -0.430 0.000 1.277 1268 E HN 0.717 nan 8.360 nan 0.000 0.455 1269 E N 0.369 119.970 120.200 -0.999 0.000 2.388 1269 E HA 0.360 4.709 4.350 -0.000 0.000 0.280 1269 E C -1.484 174.939 176.600 -0.296 0.000 1.019 1269 E CA -0.961 55.122 56.400 -0.528 0.000 0.806 1269 E CB 1.898 31.373 29.700 -0.375 0.000 1.246 1269 E HN 0.334 nan 8.360 nan 0.000 0.443 1270 T N 3.517 118.070 114.554 -0.001 0.000 2.781 1270 T HA 0.362 4.712 4.350 -0.000 0.000 0.305 1270 T C -2.436 172.304 174.700 0.067 0.000 1.001 1270 T CA -1.202 60.954 62.100 0.093 0.000 0.950 1270 T CB 0.797 69.731 68.868 0.110 0.000 0.955 1270 T HN 0.289 nan 8.240 nan 0.000 0.471 1271 P HA 0.112 nan 4.420 nan 0.000 0.266 1271 P C -0.234 177.139 177.300 0.121 0.000 1.195 1271 P CA -0.138 63.055 63.100 0.156 0.000 0.768 1271 P CB 0.464 32.280 31.700 0.193 0.000 0.838 1272 N N 0.142 118.921 118.700 0.132 0.000 2.492 1272 N HA 0.704 5.444 4.740 -0.000 0.000 0.289 1272 N C 0.111 175.655 175.510 0.057 0.000 1.133 1272 N CA -0.288 52.807 53.050 0.075 0.000 0.961 1272 N CB 1.207 39.733 38.487 0.064 0.000 1.186 1272 N HN 0.528 nan 8.380 nan 0.000 0.493 1273 G N -1.239 107.570 108.800 0.015 0.000 2.619 1273 G HA2 0.458 4.418 3.960 -0.000 0.000 0.305 1273 G HA3 0.458 4.418 3.960 -0.000 0.000 0.305 1273 G C 0.648 175.528 174.900 -0.034 0.000 1.330 1273 G CA -0.162 44.932 45.100 -0.010 0.000 0.789 1273 G HN 0.484 nan 8.290 nan 0.000 0.487 1274 I N -0.952 119.588 120.570 -0.050 0.000 2.208 1274 I HA 0.194 4.364 4.170 -0.000 0.000 0.245 1274 I C 2.324 178.381 176.117 -0.100 0.000 1.097 1274 I CA 2.882 64.142 61.300 -0.067 0.000 1.363 1274 I CB -2.019 35.939 38.000 -0.069 0.000 1.051 1274 I HN 2.534 nan 8.210 nan 0.000 0.413 1275 N N -1.019 117.596 118.700 -0.141 0.000 2.735 1275 N HA -0.032 4.708 4.740 -0.000 0.000 0.248 1275 N C 1.034 176.382 175.510 -0.269 0.000 1.083 1275 N CA 2.019 54.939 53.050 -0.218 0.000 0.703 1275 N CB -2.684 35.714 38.487 -0.148 0.000 1.005 1275 N HN 2.060 nan 8.380 nan 0.000 0.550 1276 K N -0.375 119.868 120.400 -0.262 0.000 2.458 1276 K HA 0.643 4.962 4.320 -0.000 0.000 0.194 1276 K C 2.524 178.936 176.600 -0.313 0.000 1.024 1276 K CA 1.439 57.590 56.287 -0.227 0.000 1.108 1276 K CB -0.932 31.482 32.500 -0.143 0.000 0.846 1276 K HN 2.562 nan 8.250 nan 0.000 0.518 1277 G N -1.310 107.130 108.800 -0.601 0.000 2.553 1277 G HA2 0.290 4.250 3.960 -0.000 0.000 0.242 1277 G HA3 0.290 4.250 3.960 -0.000 0.000 0.242 1277 G C 1.039 175.736 174.900 -0.338 0.000 1.277 1277 G CA 0.465 45.117 45.100 -0.747 0.000 0.910 1277 G HN 1.992 nan 8.290 nan 0.000 0.576 1278 G N -1.411 107.366 108.800 -0.039 0.000 2.466 1278 G HA2 0.445 4.405 3.960 -0.000 0.000 0.218 1278 G HA3 0.445 4.405 3.960 -0.000 0.000 0.218 1278 G C 0.622 175.573 174.900 0.085 0.000 1.237 1278 G CA 1.474 46.599 45.100 0.041 0.000 0.954 1278 G HN 2.712 nan 8.290 nan 0.000 0.580 1279 A N 0.142 122.944 122.820 -0.031 0.000 2.371 1279 A HA 0.768 5.088 4.320 -0.000 0.000 0.257 1279 A C 0.714 177.960 177.584 -0.563 0.000 1.089 1279 A CA 0.490 52.322 52.037 -0.343 0.000 0.794 1279 A CB 0.439 19.179 19.000 -0.434 0.000 1.029 1279 A HN 0.803 nan 8.150 nan 0.000 0.488 1280 R N -0.111 119.809 120.500 -0.966 0.000 2.854 1280 R HA 0.664 5.004 4.340 -0.000 0.000 0.271 1280 R C -1.733 173.905 176.300 -1.104 0.000 0.996 1280 R CA -0.389 55.088 56.100 -1.038 0.000 0.961 1280 R CB 1.629 31.031 30.300 -1.497 0.000 1.182 1280 R HN 0.630 nan 8.270 nan 0.000 0.479 1281 F N -0.594 119.215 119.950 -0.233 0.000 2.551 1281 F HA 0.700 5.230 4.527 0.006 0.000 0.316 1281 F C 0.704 176.444 175.800 -0.100 0.000 1.089 1281 F CA -0.484 57.230 58.000 -0.478 0.000 0.915 1281 F CB 2.511 40.671 39.000 -1.401 0.000 1.186 1281 F HN 0.646 nan 8.300 nan 0.000 0.456 1282 G N 1.107 109.983 108.800 0.127 0.000 2.782 1282 G HA2 0.445 4.405 3.960 -0.000 0.000 0.304 1282 G HA3 0.445 4.405 3.960 -0.000 0.000 0.304 1282 G C -0.301 174.739 174.900 0.233 0.000 1.315 1282 G CA -0.831 44.328 45.100 0.099 0.000 0.791 1282 G HN 0.558 nan 8.290 nan 0.000 0.519 1283 L N 0.168 121.355 121.223 -0.060 0.000 2.375 1283 L HA 0.174 4.514 4.340 -0.000 0.000 0.215 1283 L C 1.583 178.495 176.870 0.070 0.000 1.108 1283 L CA 1.340 56.204 54.840 0.040 0.000 0.830 1283 L CB 0.254 42.250 42.059 -0.106 0.000 0.959 1283 L HN 0.508 nan 8.230 nan 0.000 0.457 1284 S N -2.292 113.419 115.700 0.019 0.000 3.073 1284 S HA 0.112 4.582 4.470 -0.000 0.000 0.252 1284 S C 0.408 175.031 174.600 0.037 0.000 0.953 1284 S CA -0.567 57.650 58.200 0.030 0.000 1.105 1284 S CB -0.344 62.847 63.200 -0.015 0.000 1.070 1284 S HN 0.266 nan 8.310 nan 0.000 0.574 1285 T N -0.887 113.716 114.554 0.082 0.000 2.904 1285 T HA 0.712 5.062 4.350 -0.000 0.000 0.290 1285 T C 0.281 175.050 174.700 0.116 0.000 1.018 1285 T CA 0.113 62.268 62.100 0.092 0.000 1.075 1285 T CB 0.951 69.894 68.868 0.125 0.000 0.986 1285 T HN 0.602 nan 8.240 nan 0.000 0.523 1291 K N 0.824 121.364 120.400 0.233 0.000 2.501 1291 K HA 0.621 4.941 4.320 -0.000 0.000 0.252 1291 K C -2.836 173.691 176.600 -0.121 0.000 0.934 1291 K CA -1.603 54.652 56.287 -0.054 0.000 0.797 1291 K CB 2.577 35.095 32.500 0.030 0.000 1.270 1291 K HN 0.663 nan 8.250 nan 0.000 0.431 1292 P HA 0.076 nan 4.420 nan 0.000 0.274 1292 P C -0.805 176.484 177.300 -0.017 0.000 1.237 1292 P CA -0.309 62.719 63.100 -0.120 0.000 0.793 1292 P CB 0.469 32.087 31.700 -0.136 0.000 0.977 1293 Q N 0.752 120.561 119.800 0.014 0.000 2.315 1293 Q HA 0.179 4.519 4.340 -0.000 0.000 0.289 1293 Q C 0.471 176.472 176.000 0.001 0.000 1.044 1293 Q CA 0.167 55.977 55.803 0.012 0.000 0.920 1293 Q CB -0.805 27.936 28.738 0.005 0.000 1.214 1293 Q HN 0.459 nan 8.270 nan 0.000 0.392 1294 S N 1.560 117.279 115.700 0.031 0.000 4.087 1294 S HA 0.406 4.876 4.470 -0.000 0.000 0.213 1294 S C -0.494 174.146 174.600 0.067 0.000 1.415 1294 S CA -0.317 57.925 58.200 0.069 0.000 0.893 1294 S CB -0.388 62.901 63.200 0.149 0.000 1.529 1294 S HN 0.589 nan 8.310 nan 0.000 0.457 1295 V N 2.733 122.589 119.914 -0.096 0.000 2.350 1295 V HA 0.378 4.498 4.120 -0.000 0.000 0.285 1295 V C -0.802 175.146 176.094 -0.243 0.000 1.014 1295 V CA -0.797 61.464 62.300 -0.065 0.000 0.831 1295 V CB 0.766 32.554 31.823 -0.058 0.000 1.000 1295 V HN 0.734 nan 8.190 nan 0.000 0.433 1296 W N 5.381 126.686 121.300 0.008 0.000 2.433 1296 W HA 0.661 5.322 4.660 0.001 0.000 0.315 1296 W C -0.334 176.134 176.519 -0.086 0.000 1.087 1296 W CA -0.604 56.727 57.345 -0.024 0.000 1.205 1296 W CB 1.319 30.839 29.460 0.100 0.000 1.288 1296 W HN 0.259 nan 8.180 nan 0.000 0.504 1297 I N 2.778 123.263 120.570 -0.142 0.000 2.354 1297 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 1297 I C 0.185 176.173 176.117 -0.216 0.000 0.989 1297 I CA -1.358 59.778 61.300 -0.273 0.000 1.188 1297 I CB 1.150 38.715 38.000 -0.726 0.000 1.342 1297 I HN 0.483 nan 8.210 nan 0.000 0.457 1298 E N 6.553 126.644 120.200 -0.182 0.000 2.313 1298 E HA 0.312 4.662 4.350 -0.000 0.000 0.276 1298 E C -0.770 175.577 176.600 -0.422 0.000 1.031 1298 E CA -0.514 55.602 56.400 -0.475 0.000 0.857 1298 E CB 0.907 30.368 29.700 -0.399 0.000 1.040 1298 E HN 0.361 nan 8.360 nan 0.000 0.408 1299 R N 2.404 122.482 120.500 -0.703 0.000 2.686 1299 R HA 0.418 4.758 4.340 -0.000 0.000 0.283 1299 R C -1.230 174.670 176.300 -0.667 0.000 0.978 1299 R CA -0.754 54.934 56.100 -0.687 0.000 0.897 1299 R CB 2.229 31.954 30.300 -0.959 0.000 1.192 1299 R HN 0.500 nan 8.270 nan 0.000 0.457 1300 T N 1.333 115.648 114.554 -0.398 0.000 2.890 1300 T HA 0.374 4.724 4.350 -0.000 0.000 0.295 1300 T C -0.612 173.986 174.700 -0.170 0.000 0.993 1300 T CA -0.483 61.470 62.100 -0.246 0.000 0.979 1300 T CB 1.663 70.427 68.868 -0.174 0.000 0.967 1300 T HN 0.134 nan 8.240 nan 0.000 0.441 1301 V N 3.583 123.433 119.914 -0.107 0.000 2.448 1301 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 1301 V C -0.344 175.752 176.094 0.003 0.000 1.025 1301 V CA -1.043 61.225 62.300 -0.054 0.000 0.859 1301 V CB 1.832 33.630 31.823 -0.042 0.000 0.988 1301 V HN 0.788 nan 8.190 nan 0.000 0.431 1302 D N 4.521 124.936 120.400 0.025 0.000 2.389 1302 D HA 0.351 4.991 4.640 -0.000 0.000 0.247 1302 D C -0.273 176.058 176.300 0.052 0.000 1.128 1302 D CA 0.312 54.334 54.000 0.036 0.000 0.884 1302 D CB 1.210 42.033 40.800 0.039 0.000 1.194 1302 D HN 0.297 nan 8.370 nan 0.000 0.441 1303 L N 4.252 125.507 121.223 0.053 0.000 2.313 1303 L HA 0.372 4.712 4.340 -0.000 0.000 0.283 1303 L C -1.972 174.928 176.870 0.051 0.000 1.013 1303 L CA -1.807 53.071 54.840 0.064 0.000 0.816 1303 L CB 1.702 43.811 42.059 0.084 0.000 1.236 1303 L HN 0.150 nan 8.230 nan 0.000 0.419 1304 P HA 0.149 nan 4.420 nan 0.000 0.274 1304 P C -0.560 176.755 177.300 0.025 0.000 1.246 1304 P CA -0.533 62.588 63.100 0.035 0.000 0.795 1304 P CB 0.762 32.483 31.700 0.035 0.000 1.006 1305 A N 0.530 123.360 122.820 0.016 0.000 2.540 1305 A HA 0.392 4.711 4.320 -0.000 0.000 0.239 1305 A C 1.451 179.034 177.584 -0.002 0.000 1.061 1305 A CA 0.862 52.903 52.037 0.007 0.000 0.758 1305 A CB -1.517 17.485 19.000 0.004 0.000 0.991 1305 A HN 0.935 nan 8.150 nan 0.000 0.502 1306 G N 1.770 110.562 108.800 -0.013 0.000 2.195 1306 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 1306 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 1306 G C 0.516 175.390 174.900 -0.042 0.000 0.984 1306 G CA 0.380 45.462 45.100 -0.030 0.000 0.633 1306 G HN 1.287 nan 8.290 nan 0.000 0.525 1307 T N 0.710 115.251 114.554 -0.021 0.000 2.800 1307 T HA 0.264 4.614 4.350 -0.000 0.000 0.283 1307 T C 1.334 175.985 174.700 -0.082 0.000 0.999 1307 T CA 1.384 63.473 62.100 -0.018 0.000 1.176 1307 T CB 1.305 70.192 68.868 0.031 0.000 0.973 1307 T HN 0.531 nan 8.240 nan 0.000 0.519 1308 K N 2.437 122.750 120.400 -0.145 0.000 2.344 1308 K HA 0.119 4.439 4.320 -0.000 0.000 0.200 1308 K C -0.568 175.727 176.600 -0.508 0.000 1.132 1308 K CA 0.251 56.318 56.287 -0.367 0.000 0.935 1308 K CB 0.562 32.784 32.500 -0.463 0.000 1.089 1308 K HN 0.568 nan 8.250 nan 0.000 0.496 1309 Y N 0.166 120.466 120.300 0.001 0.000 2.462 1309 Y HA 0.418 4.968 4.550 0.000 0.000 0.346 1309 Y C -0.746 175.293 175.900 0.232 0.000 0.976 1309 Y CA -1.132 57.023 58.100 0.091 0.000 1.044 1309 Y CB 2.199 40.762 38.460 0.172 0.000 1.230 1309 Y HN -0.342 nan 8.280 nan 0.000 0.455 1310 V N 2.686 122.839 119.914 0.397 0.000 2.417 1310 V HA 0.846 4.966 4.120 -0.000 0.000 0.291 1310 V C -0.265 176.017 176.094 0.314 0.000 1.024 1310 V CA -0.823 61.688 62.300 0.351 0.000 0.861 1310 V CB 1.280 33.333 31.823 0.384 0.000 0.985 1310 V HN 0.890 nan 8.190 nan 0.000 0.436 1311 A N 4.564 127.456 122.820 0.119 0.000 2.340 1311 A HA 0.920 5.240 4.320 -0.000 0.000 0.331 1311 A C -1.145 176.290 177.584 -0.247 0.000 1.140 1311 A CA -0.420 51.583 52.037 -0.057 0.000 0.801 1311 A CB 0.887 19.615 19.000 -0.453 0.000 1.234 1311 A HN 0.634 nan 8.150 nan 0.000 0.469 1312 F N 1.001 120.893 119.950 -0.097 0.000 2.427 1312 F HA 0.612 5.139 4.527 -0.000 0.000 0.346 1312 F C 0.706 176.504 175.800 -0.005 0.000 1.120 1312 F CA -0.201 57.727 58.000 -0.121 0.000 1.033 1312 F CB 1.765 40.509 39.000 -0.427 0.000 1.126 1312 F HN 0.602 nan 8.300 nan 0.000 0.462 1313 R N 3.133 123.806 120.500 0.288 0.000 2.476 1313 R HA 0.252 4.592 4.340 -0.000 0.000 0.305 1313 R C -1.508 175.079 176.300 0.478 0.000 0.965 1313 R CA -0.586 55.617 56.100 0.172 0.000 0.867 1313 R CB 1.003 31.038 30.300 -0.442 0.000 1.176 1313 R HN 0.866 nan 8.270 nan 0.000 0.447 1314 H N 5.786 125.072 119.070 0.360 0.000 2.640 1314 H HA 0.268 4.824 4.556 -0.001 0.000 0.297 1314 H C -1.503 173.968 175.328 0.238 0.000 1.073 1314 H CA -0.377 55.804 56.048 0.221 0.000 1.305 1314 H CB 0.571 30.248 29.762 -0.142 0.000 1.404 1314 H HN 0.707 nan 8.280 nan 0.000 0.459 1315 Y N 2.004 122.348 120.300 0.072 0.000 2.689 1315 Y HA 0.170 4.719 4.550 -0.000 0.000 0.333 1315 Y C -0.176 175.778 175.900 0.090 0.000 1.208 1315 Y CA -1.332 56.772 58.100 0.006 0.000 1.055 1315 Y CB 0.582 39.050 38.460 0.013 0.000 1.304 1315 Y HN 0.672 nan 8.280 nan 0.000 0.455 1316 N N 0.264 118.905 118.700 -0.098 0.000 2.714 1316 N HA -0.180 4.560 4.740 -0.000 0.000 0.252 1316 N C -1.157 174.228 175.510 -0.209 0.000 1.014 1316 N CA 1.214 54.134 53.050 -0.217 0.000 0.735 1316 N CB -1.186 37.043 38.487 -0.430 0.000 0.924 1316 N HN 1.194 nan 8.380 nan 0.000 0.540 1317 C N -2.942 116.285 119.300 -0.123 0.000 3.318 1317 C HA 0.917 5.377 4.460 -0.000 0.000 0.322 1317 C C -0.156 174.797 174.990 -0.061 0.000 1.398 1317 C CA -0.417 58.558 59.018 -0.073 0.000 1.339 1317 C CB 1.798 29.539 27.740 0.002 0.000 1.668 1317 C HN 0.553 nan 8.230 nan 0.000 0.462 1318 S N 0.022 115.713 115.700 -0.014 0.000 2.542 1318 S HA 0.525 4.995 4.470 -0.000 0.000 0.276 1318 S C -0.926 173.704 174.600 0.050 0.000 1.148 1318 S CA 0.711 58.915 58.200 0.008 0.000 0.886 1318 S CB 1.373 64.572 63.200 -0.002 0.000 1.109 1318 S HN 1.967 nan 8.310 nan 0.000 0.458 1319 D N 1.495 121.951 120.400 0.093 0.000 2.907 1319 D HA -0.123 4.517 4.640 -0.000 0.000 0.226 1319 D C 0.325 176.658 176.300 0.055 0.000 1.141 1319 D CA 1.052 55.120 54.000 0.114 0.000 0.779 1319 D CB -0.942 39.911 40.800 0.089 0.000 1.095 1319 D HN 0.304 nan 8.370 nan 0.000 0.430 1320 L N -0.280 120.988 121.223 0.075 0.000 2.540 1320 L HA 0.425 4.765 4.340 -0.000 0.000 0.188 1320 L C 1.901 178.733 176.870 -0.063 0.000 1.294 1320 L CA 0.978 55.858 54.840 0.066 0.000 2.669 1320 L CB -1.248 40.870 42.059 0.099 0.000 2.507 1320 L HN 0.335 nan 8.230 nan 0.000 1.090 1321 N N -3.012 115.672 118.700 -0.026 0.000 3.132 1321 N HA 0.022 4.762 4.740 -0.000 0.000 0.292 1321 N C -1.338 174.240 175.510 0.113 0.000 0.904 1321 N CA -0.008 53.049 53.050 0.012 0.000 1.334 1321 N CB 1.084 39.459 38.487 -0.187 0.000 1.159 1321 N HN 0.303 nan 8.380 nan 0.000 1.241 1322 Y N 0.214 120.489 120.300 -0.042 0.000 2.638 1322 Y HA 0.686 5.235 4.550 -0.002 0.000 0.335 1322 Y C -1.608 174.088 175.900 -0.340 0.000 1.155 1322 Y CA -1.274 56.626 58.100 -0.334 0.000 1.046 1322 Y CB 0.753 38.840 38.460 -0.621 0.000 1.303 1322 Y HN -0.013 nan 8.280 nan 0.000 0.460 1323 I N 2.781 123.155 120.570 -0.327 0.000 2.465 1323 I HA 0.650 4.820 4.170 -0.000 0.000 0.291 1323 I C -1.675 174.368 176.117 -0.123 0.000 1.014 1323 I CA -1.395 59.757 61.300 -0.246 0.000 1.093 1323 I CB 1.344 39.044 38.000 -0.501 0.000 1.267 1323 I HN 0.694 nan 8.210 nan 0.000 0.431 1324 L N 7.390 128.632 121.223 0.032 0.000 2.334 1324 L HA 0.645 4.985 4.340 -0.000 0.000 0.273 1324 L C -0.998 175.980 176.870 0.180 0.000 1.013 1324 L CA -0.829 54.048 54.840 0.062 0.000 0.816 1324 L CB 1.641 43.732 42.059 0.054 0.000 1.278 1324 L HN 0.451 nan 8.230 nan 0.000 0.431 1325 L N 1.433 122.745 121.223 0.149 0.000 2.370 1325 L HA 0.716 5.056 4.340 -0.000 0.000 0.266 1325 L C -1.195 175.795 176.870 0.200 0.000 1.002 1325 L CA -0.535 54.389 54.840 0.140 0.000 0.818 1325 L CB 2.264 44.132 42.059 -0.319 0.000 1.325 1325 L HN 0.504 nan 8.230 nan 0.000 0.418 1326 D N -0.161 120.391 120.400 0.254 0.000 2.623 1326 D HA 0.215 4.855 4.640 -0.000 0.000 0.241 1326 D C -1.398 174.990 176.300 0.147 0.000 1.241 1326 D CA -0.056 54.052 54.000 0.181 0.000 0.788 1326 D CB 1.802 42.483 40.800 -0.199 0.000 1.413 1326 D HN 0.544 nan 8.370 nan 0.000 0.429 1327 D N 1.173 121.633 120.400 0.100 0.000 2.737 1327 D HA -0.168 4.472 4.640 -0.000 0.000 0.238 1327 D C -0.268 176.104 176.300 0.119 0.000 1.157 1327 D CA 0.701 54.756 54.000 0.093 0.000 0.694 1327 D CB -1.013 39.860 40.800 0.121 0.000 1.021 1327 D HN 0.364 nan 8.370 nan 0.000 0.420 1328 I N 0.926 121.508 120.570 0.019 0.000 2.301 1328 I HA 0.092 4.262 4.170 -0.000 0.000 0.292 1328 I C 0.859 176.870 176.117 -0.176 0.000 1.046 1328 I CA -0.150 61.127 61.300 -0.037 0.000 1.282 1328 I CB 1.062 39.050 38.000 -0.021 0.000 1.409 1328 I HN -0.017 nan 8.210 nan 0.000 0.484 1329 Q N 6.912 126.566 119.800 -0.243 0.000 2.333 1329 Q HA 0.441 4.781 4.340 -0.000 0.000 0.265 1329 Q C -1.569 174.164 176.000 -0.445 0.000 0.989 1329 Q CA -0.668 54.972 55.803 -0.272 0.000 0.842 1329 Q CB 1.278 29.951 28.738 -0.109 0.000 1.262 1329 Q HN 0.455 nan 8.270 nan 0.000 0.451 1330 F N 1.719 121.437 119.950 -0.386 0.000 2.410 1330 F HA 0.301 4.827 4.527 -0.000 0.000 0.349 1330 F C 0.424 176.126 175.800 -0.164 0.000 1.117 1330 F CA -0.403 57.428 58.000 -0.282 0.000 1.104 1330 F CB 1.860 40.589 39.000 -0.452 0.000 1.122 1330 F HN 0.314 nan 8.300 nan 0.000 0.483 1331 T N 5.526 120.123 114.554 0.072 0.000 2.743 1331 T HA 0.428 4.778 4.350 -0.000 0.000 0.293 1331 T C 0.254 175.010 174.700 0.093 0.000 0.945 1331 T CA -0.580 61.558 62.100 0.064 0.000 1.030 1331 T CB 0.490 69.377 68.868 0.031 0.000 0.912 1331 T HN 0.272 nan 8.240 nan 0.000 0.483 1332 M N 0.000 119.655 119.600 0.092 0.000 2.572 1332 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1332 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1332 M CB 0.000 32.666 32.600 0.111 0.000 1.302 1332 M HN 0.000 nan 8.290 nan 0.000 0.411