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 2uzk_1_C DATA FIRST_RESID 1157 DATA SEQUENCE MGNLSYADLI TRAIESSPDK RLTLSQIYEW MVRCVPYFKD KGDSNSSAGW DATA SEQUENCE KNSIRHNLSL HSRFMRVQNE GTGKSSWWII NPDGGKSGKA PR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1157 M C 0.000 176.193 176.300 -0.178 0.000 1.140 1157 M CA 0.000 55.177 55.300 -0.205 0.000 0.988 1157 M CB 0.000 32.459 32.600 -0.235 0.000 1.302 1158 G N 0.798 109.487 108.800 -0.186 0.000 3.359 1158 G HA2 0.572 4.533 3.960 0.001 0.000 0.187 1158 G HA3 0.572 4.533 3.960 0.001 0.000 0.187 1158 G C 0.083 174.931 174.900 -0.086 0.000 1.294 1158 G CA 0.098 45.125 45.100 -0.123 0.000 0.769 1158 G HN 1.521 nan 8.290 nan 0.000 0.733 1159 N N 1.494 120.150 118.700 -0.074 0.000 2.434 1159 N HA 0.204 4.945 4.740 0.001 0.000 0.268 1159 N C -0.084 175.406 175.510 -0.034 0.000 1.256 1159 N CA -0.261 52.761 53.050 -0.046 0.000 0.914 1159 N CB 0.630 39.094 38.487 -0.039 0.000 1.088 1159 N HN 0.426 nan 8.380 nan 0.000 0.478 1160 L N 0.446 121.660 121.223 -0.015 0.000 3.052 1160 L HA -0.240 4.101 4.340 0.001 0.000 0.540 1160 L C 0.643 177.533 176.870 0.034 0.000 1.001 1160 L CA 0.228 55.075 54.840 0.012 0.000 1.287 1160 L CB -0.969 41.102 42.059 0.021 0.000 1.312 1160 L HN 0.836 nan 8.230 nan 0.000 0.637 1161 S N 2.781 118.512 115.700 0.051 0.000 2.626 1161 S HA 0.226 4.696 4.470 0.001 0.000 0.257 1161 S C 1.343 176.095 174.600 0.253 0.000 1.288 1161 S CA 0.182 58.440 58.200 0.096 0.000 0.980 1161 S CB 0.499 63.721 63.200 0.037 0.000 0.975 1161 S HN 0.452 nan 8.310 nan 0.000 0.577 1162 Y N 0.651 121.010 120.300 0.098 0.000 2.002 1162 Y HA -0.349 4.202 4.550 0.001 0.000 0.268 1162 Y C 2.753 178.718 175.900 0.109 0.000 1.177 1162 Y CA 1.103 59.271 58.100 0.113 0.000 1.111 1162 Y CB -0.893 37.644 38.460 0.129 0.000 0.952 1162 Y HN 0.783 nan 8.280 nan 0.000 0.491 1163 A N 0.201 123.228 122.820 0.345 0.000 1.873 1163 A HA -0.274 4.046 4.320 0.001 0.000 0.218 1163 A C 1.878 179.696 177.584 0.389 0.000 1.193 1163 A CA 2.249 54.530 52.037 0.407 0.000 0.629 1163 A CB -0.954 18.383 19.000 0.562 0.000 0.826 1163 A HN 0.503 nan 8.150 nan 0.000 0.447 1164 D N -0.434 120.119 120.400 0.255 0.000 2.218 1164 D HA -0.100 4.540 4.640 0.001 0.000 0.204 1164 D C 1.923 178.316 176.300 0.154 0.000 0.976 1164 D CA 1.139 55.241 54.000 0.169 0.000 0.853 1164 D CB -0.044 40.824 40.800 0.113 0.000 0.939 1164 D HN 0.501 nan 8.370 nan 0.000 0.481 1165 L N 0.662 121.992 121.223 0.179 0.000 2.007 1165 L HA -0.142 4.198 4.340 0.001 0.000 0.205 1165 L C 2.507 179.427 176.870 0.084 0.000 1.073 1165 L CA 0.412 55.346 54.840 0.157 0.000 0.744 1165 L CB -0.519 41.648 42.059 0.181 0.000 0.898 1165 L HN -0.014 nan 8.230 nan 0.000 0.435 1166 I N 0.237 120.858 120.570 0.084 0.000 2.093 1166 I HA -0.388 3.782 4.170 0.001 0.000 0.239 1166 I C 2.577 178.715 176.117 0.035 0.000 1.026 1166 I CA 2.139 63.449 61.300 0.016 0.000 1.295 1166 I CB -1.969 36.017 38.000 -0.022 0.000 1.007 1166 I HN 0.319 nan 8.210 nan 0.000 0.401 1167 T N 1.479 116.147 114.554 0.190 0.000 2.592 1167 T HA -0.241 4.109 4.350 0.001 0.000 0.267 1167 T C 2.042 176.711 174.700 -0.051 0.000 1.060 1167 T CA 1.895 64.035 62.100 0.067 0.000 1.167 1167 T CB -0.242 68.652 68.868 0.043 0.000 0.863 1167 T HN 0.241 nan 8.240 nan 0.000 0.431 1168 R N 1.031 121.506 120.500 -0.041 0.000 2.113 1168 R HA -0.087 4.253 4.340 0.001 0.000 0.244 1168 R C 2.679 178.805 176.300 -0.289 0.000 1.142 1168 R CA 1.678 57.746 56.100 -0.055 0.000 0.953 1168 R CB -1.282 29.066 30.300 0.080 0.000 0.860 1168 R HN 0.509 nan 8.270 nan 0.000 0.438 1169 A N 1.763 124.173 122.820 -0.684 0.000 1.835 1169 A HA -0.140 4.181 4.320 0.001 0.000 0.215 1169 A C 2.127 179.263 177.584 -0.747 0.000 1.199 1169 A CA 1.429 52.575 52.037 -1.485 0.000 0.615 1169 A CB -0.536 17.581 19.000 -1.472 0.000 0.838 1169 A HN 0.144 nan 8.150 nan 0.000 0.444 1170 I N 0.373 120.711 120.570 -0.387 0.000 2.479 1170 I HA -0.244 3.926 4.170 0.001 0.000 0.258 1170 I C 2.249 178.286 176.117 -0.133 0.000 1.165 1170 I CA 1.772 62.962 61.300 -0.184 0.000 1.422 1170 I CB -1.425 36.551 38.000 -0.039 0.000 1.087 1170 I HN 0.545 nan 8.210 nan 0.000 0.441 1171 E N 0.674 120.795 120.200 -0.132 0.000 2.190 1171 E HA -0.105 4.245 4.350 0.001 0.000 0.191 1171 E C 2.173 178.747 176.600 -0.045 0.000 0.978 1171 E CA 0.885 57.246 56.400 -0.066 0.000 0.839 1171 E CB 0.239 29.915 29.700 -0.039 0.000 0.787 1171 E HN 0.516 nan 8.360 nan 0.000 0.473 1172 S N 0.180 115.841 115.700 -0.065 0.000 2.493 1172 S HA -0.085 4.386 4.470 0.001 0.000 0.243 1172 S C 1.095 175.730 174.600 0.058 0.000 0.991 1172 S CA 0.539 58.772 58.200 0.057 0.000 0.957 1172 S CB -0.193 63.135 63.200 0.214 0.000 0.756 1172 S HN 0.053 nan 8.310 nan 0.000 0.521 1173 S N 1.725 117.416 115.700 -0.016 0.000 2.586 1173 S HA 0.426 4.897 4.470 0.001 0.000 0.274 1173 S C -1.659 172.946 174.600 0.008 0.000 1.281 1173 S CA -1.549 56.656 58.200 0.008 0.000 1.035 1173 S CB 0.948 64.136 63.200 -0.021 0.000 0.962 1173 S HN 0.093 nan 8.310 nan 0.000 0.512 1174 P HA 0.011 nan 4.420 nan 0.000 0.216 1174 P C 0.054 177.340 177.300 -0.024 0.000 1.153 1174 P CA 1.057 64.159 63.100 0.004 0.000 0.848 1174 P CB 0.153 31.860 31.700 0.012 0.000 0.787 1175 D N -1.472 118.899 120.400 -0.047 0.000 2.462 1175 D HA 0.049 4.689 4.640 0.001 0.000 0.221 1175 D C -0.176 176.067 176.300 -0.095 0.000 1.173 1175 D CA 0.056 54.006 54.000 -0.083 0.000 0.831 1175 D CB -0.109 40.615 40.800 -0.127 0.000 1.001 1175 D HN 0.021 nan 8.370 nan 0.000 0.499 1176 K N 0.577 120.939 120.400 -0.063 0.000 3.257 1176 K HA -0.269 4.051 4.320 0.001 0.000 0.270 1176 K C -0.111 176.461 176.600 -0.047 0.000 0.984 1176 K CA 0.557 56.812 56.287 -0.053 0.000 0.739 1176 K CB -2.369 30.103 32.500 -0.048 0.000 1.351 1176 K HN 0.484 nan 8.250 nan 0.000 0.463 1177 R N -1.345 119.133 120.500 -0.036 0.000 2.690 1177 R HA 0.779 5.120 4.340 0.001 0.000 0.269 1177 R C -1.214 175.158 176.300 0.120 0.000 1.037 1177 R CA -1.303 54.812 56.100 0.025 0.000 0.877 1177 R CB 1.348 31.592 30.300 -0.094 0.000 1.255 1177 R HN 0.054 nan 8.270 nan 0.000 0.467 1178 L N 0.034 121.418 121.223 0.268 0.000 2.630 1178 L HA 0.628 4.968 4.340 0.001 0.000 0.258 1178 L C -0.507 176.600 176.870 0.394 0.000 1.072 1178 L CA -1.197 53.836 54.840 0.321 0.000 0.885 1178 L CB 2.863 45.029 42.059 0.180 0.000 1.502 1178 L HN 0.998 nan 8.230 nan 0.000 0.406 1179 T N -2.032 112.680 114.554 0.264 0.000 2.952 1179 T HA 0.355 4.705 4.350 0.001 0.000 0.286 1179 T C 0.738 175.524 174.700 0.142 0.000 1.024 1179 T CA -0.731 61.452 62.100 0.138 0.000 1.029 1179 T CB 1.837 70.684 68.868 -0.035 0.000 1.094 1179 T HN 0.357 nan 8.240 nan 0.000 0.515 1180 L N 1.462 122.764 121.223 0.132 0.000 1.978 1180 L HA -0.121 4.219 4.340 0.001 0.000 0.218 1180 L C 2.781 179.396 176.870 -0.424 0.000 1.075 1180 L CA 2.117 56.878 54.840 -0.132 0.000 0.767 1180 L CB -1.605 40.396 42.059 -0.097 0.000 0.890 1180 L HN 0.965 nan 8.230 nan 0.000 0.434 1181 S N -1.054 114.507 115.700 -0.231 0.000 2.369 1181 S HA -0.249 4.221 4.470 0.001 0.000 0.225 1181 S C 1.772 176.370 174.600 -0.003 0.000 1.043 1181 S CA 1.638 59.775 58.200 -0.105 0.000 1.074 1181 S CB -0.178 63.032 63.200 0.017 0.000 0.962 1181 S HN 0.610 nan 8.310 nan 0.000 0.433 1182 Q N 0.404 120.231 119.800 0.046 0.000 2.368 1182 Q HA -0.016 4.324 4.340 0.001 0.000 0.210 1182 Q C 2.111 178.204 176.000 0.154 0.000 0.982 1182 Q CA 0.844 56.723 55.803 0.126 0.000 0.884 1182 Q CB -0.586 28.236 28.738 0.140 0.000 0.933 1182 Q HN 0.624 nan 8.270 nan 0.000 0.460 1183 I N -0.230 120.364 120.570 0.039 0.000 2.162 1183 I HA -0.279 3.891 4.170 0.001 0.000 0.238 1183 I C 1.935 178.208 176.117 0.259 0.000 1.076 1183 I CA 1.029 62.363 61.300 0.056 0.000 1.353 1183 I CB -0.482 37.434 38.000 -0.139 0.000 1.063 1183 I HN 0.029 nan 8.210 nan 0.000 0.408 1184 Y N 1.690 122.158 120.300 0.279 0.000 2.002 1184 Y HA -0.341 4.210 4.550 0.001 0.000 0.268 1184 Y C 2.607 178.755 175.900 0.413 0.000 1.177 1184 Y CA 1.443 59.818 58.100 0.458 0.000 1.111 1184 Y CB -1.345 37.299 38.460 0.307 0.000 0.952 1184 Y HN 0.270 nan 8.280 nan 0.000 0.491 1185 E N -1.674 118.806 120.200 0.466 0.000 2.108 1185 E HA -0.324 4.027 4.350 0.001 0.000 0.203 1185 E C 2.093 178.879 176.600 0.309 0.000 1.022 1185 E CA 1.688 58.284 56.400 0.326 0.000 0.823 1185 E CB -0.812 29.036 29.700 0.248 0.000 0.744 1185 E HN 0.648 nan 8.360 nan 0.000 0.456 1186 W N 0.827 122.216 121.300 0.149 0.000 2.374 1186 W HA -0.171 4.490 4.660 0.001 0.000 0.288 1186 W C 2.101 178.670 176.519 0.084 0.000 1.218 1186 W CA 1.192 58.597 57.345 0.100 0.000 1.245 1186 W CB 0.094 29.604 29.460 0.085 0.000 1.126 1186 W HN 0.007 nan 8.180 nan 0.000 0.545 1187 M N 0.242 120.106 119.600 0.440 0.000 2.077 1187 M HA -0.166 4.315 4.480 0.001 0.000 0.261 1187 M C 2.317 178.635 176.300 0.030 0.000 1.070 1187 M CA 2.011 57.458 55.300 0.244 0.000 1.125 1187 M CB -1.939 30.850 32.600 0.315 0.000 1.339 1187 M HN 0.106 nan 8.290 nan 0.000 0.409 1188 V N -1.327 118.684 119.914 0.160 0.000 2.660 1188 V HA -0.272 3.849 4.120 0.001 0.000 0.257 1188 V C 2.186 178.262 176.094 -0.030 0.000 1.088 1188 V CA 1.743 64.113 62.300 0.117 0.000 1.106 1188 V CB -1.058 30.864 31.823 0.165 0.000 0.686 1188 V HN 0.374 nan 8.190 nan 0.000 0.481 1189 R N -0.629 119.805 120.500 -0.111 0.000 2.057 1189 R HA 0.107 4.447 4.340 0.001 0.000 0.224 1189 R C 2.314 178.410 176.300 -0.340 0.000 1.136 1189 R CA 1.674 57.635 56.100 -0.231 0.000 0.968 1189 R CB -0.708 29.397 30.300 -0.325 0.000 0.863 1189 R HN 0.611 nan 8.270 nan 0.000 0.433 1190 C N 0.231 119.228 119.300 -0.505 0.000 2.865 1190 C HA 0.358 4.818 4.460 0.001 0.000 0.280 1190 C C 0.507 175.308 174.990 -0.316 0.000 1.255 1190 C CA -0.589 58.138 59.018 -0.485 0.000 1.705 1190 C CB -0.033 27.206 27.740 -0.834 0.000 2.080 1190 C HN 0.036 nan 8.230 nan 0.000 0.591 1191 V N 4.064 123.781 119.914 -0.328 0.000 2.715 1191 V HA 0.182 4.302 4.120 0.001 0.000 0.299 1191 V C -0.503 175.366 176.094 -0.375 0.000 1.054 1191 V CA -0.534 61.515 62.300 -0.419 0.000 1.077 1191 V CB 0.622 31.939 31.823 -0.843 0.000 0.972 1191 V HN 0.408 nan 8.190 nan 0.000 0.484 1192 P HA -0.183 nan 4.420 nan 0.000 0.212 1192 P C 1.527 178.757 177.300 -0.116 0.000 1.180 1192 P CA 1.521 64.507 63.100 -0.192 0.000 0.906 1192 P CB 0.087 31.670 31.700 -0.195 0.000 0.782 1193 Y N 0.039 120.146 120.300 -0.321 0.000 2.030 1193 Y HA -0.202 4.348 4.550 0.001 0.000 0.272 1193 Y C 1.485 177.353 175.900 -0.054 0.000 1.185 1193 Y CA 0.253 58.232 58.100 -0.202 0.000 1.120 1193 Y CB -0.729 37.627 38.460 -0.173 0.000 0.955 1193 Y HN -0.170 nan 8.280 nan 0.000 0.495 1194 F N 2.400 122.302 119.950 -0.079 0.000 2.443 1194 F HA 0.171 4.698 4.527 0.001 0.000 0.353 1194 F C 0.164 175.898 175.800 -0.109 0.000 1.101 1194 F CA -1.004 56.882 58.000 -0.190 0.000 1.226 1194 F CB 0.441 39.191 39.000 -0.416 0.000 1.140 1194 F HN -0.081 nan 8.300 nan 0.000 0.557 1195 K N 1.875 122.350 120.400 0.125 0.000 2.244 1195 K HA 0.312 4.633 4.320 0.001 0.000 0.260 1195 K C -1.050 175.589 176.600 0.065 0.000 0.951 1195 K CA -0.848 55.477 56.287 0.063 0.000 0.826 1195 K CB 1.628 34.151 32.500 0.037 0.000 1.108 1195 K HN 0.431 nan 8.250 nan 0.000 0.433 1196 D N 2.629 123.059 120.400 0.051 0.000 2.515 1196 D HA -0.095 4.545 4.640 0.001 0.000 0.230 1196 D C -0.422 175.908 176.300 0.049 0.000 1.181 1196 D CA 1.018 55.050 54.000 0.052 0.000 0.875 1196 D CB 0.291 41.111 40.800 0.033 0.000 1.213 1196 D HN 0.563 nan 8.370 nan 0.000 0.478 1197 K N -0.456 119.981 120.400 0.061 0.000 5.135 1197 K HA 0.032 4.353 4.320 0.001 0.000 0.556 1197 K C -0.018 176.609 176.600 0.045 0.000 1.469 1197 K CA 0.850 57.172 56.287 0.057 0.000 1.255 1197 K CB -1.443 31.085 32.500 0.046 0.000 1.862 1197 K HN 0.786 nan 8.250 nan 0.000 0.289 1198 G N 1.477 110.305 108.800 0.048 0.000 2.361 1198 G HA2 0.425 4.386 3.960 0.001 0.000 0.305 1198 G HA3 0.425 4.386 3.960 0.001 0.000 0.305 1198 G C -1.850 173.061 174.900 0.019 0.000 1.367 1198 G CA -0.056 45.062 45.100 0.030 0.000 0.951 1198 G HN 1.747 nan 8.290 nan 0.000 0.615 1199 D N -2.845 117.555 120.400 0.001 0.000 2.898 1199 D HA 0.648 5.289 4.640 0.001 0.000 0.254 1199 D C 0.287 176.566 176.300 -0.034 0.000 1.107 1199 D CA 0.774 54.759 54.000 -0.025 0.000 0.729 1199 D CB 0.916 41.686 40.800 -0.050 0.000 1.734 1199 D HN 1.862 nan 8.370 nan 0.000 0.452 1200 S N 1.594 117.262 115.700 -0.053 0.000 7.267 1200 S HA -0.102 4.368 4.470 0.001 0.000 0.045 1200 S C 0.563 175.126 174.600 -0.062 0.000 1.477 1200 S CA 0.130 58.296 58.200 -0.057 0.000 1.048 1200 S CB -1.505 61.672 63.200 -0.039 0.000 1.109 1200 S HN 0.774 nan 8.310 nan 0.000 0.538 1201 N N 2.013 120.685 118.700 -0.047 0.000 2.282 1201 N HA 0.150 4.890 4.740 0.001 0.000 0.185 1201 N C 1.520 177.006 175.510 -0.041 0.000 1.099 1201 N CA 0.847 53.871 53.050 -0.043 0.000 0.878 1201 N CB 0.552 39.021 38.487 -0.030 0.000 0.993 1201 N HN 0.572 nan 8.380 nan 0.000 0.481 1202 S N 0.933 116.610 115.700 -0.038 0.000 2.488 1202 S HA -0.103 4.367 4.470 0.001 0.000 0.246 1202 S C -0.131 174.459 174.600 -0.017 0.000 0.992 1202 S CA 0.674 58.860 58.200 -0.024 0.000 0.963 1202 S CB -0.574 62.616 63.200 -0.017 0.000 0.754 1202 S HN 0.368 nan 8.310 nan 0.000 0.519 1203 S N -0.339 115.343 115.700 -0.030 0.000 3.581 1203 S HA 0.162 4.633 4.470 0.001 0.000 0.763 1203 S C -0.571 173.999 174.600 -0.050 0.000 0.502 1203 S CA 0.022 58.206 58.200 -0.026 0.000 1.470 1203 S CB -1.679 61.532 63.200 0.017 0.000 0.924 1203 S HN 1.388 nan 8.310 nan 0.000 1.062 1204 A N 1.576 124.287 122.820 -0.183 0.000 2.359 1204 A HA 0.949 5.270 4.320 0.001 0.000 0.303 1204 A C 0.908 178.238 177.584 -0.423 0.000 1.066 1204 A CA 0.209 51.959 52.037 -0.478 0.000 0.730 1204 A CB 1.624 20.335 19.000 -0.481 0.000 1.211 1204 A HN 1.877 nan 8.150 nan 0.000 0.439 1205 G N 1.081 109.535 108.800 -0.576 0.000 4.187 1205 G HA2 -0.001 3.959 3.960 0.001 0.000 0.174 1205 G HA3 -0.001 3.959 3.960 0.001 0.000 0.174 1205 G C 1.108 175.891 174.900 -0.195 0.000 0.947 1205 G CA 0.652 45.586 45.100 -0.277 0.000 0.940 1205 G HN 0.992 nan 8.290 nan 0.000 0.410 1206 W N 3.216 124.438 121.300 -0.129 0.000 2.318 1206 W HA -0.173 4.488 4.660 0.001 0.000 0.313 1206 W C 2.093 178.559 176.519 -0.089 0.000 1.221 1206 W CA 1.871 59.203 57.345 -0.022 0.000 1.266 1206 W CB -1.169 28.203 29.460 -0.147 0.000 1.150 1206 W HN 0.506 nan 8.180 nan 0.000 0.496 1207 K N 1.468 121.325 120.400 -0.904 0.000 2.034 1207 K HA -0.351 3.969 4.320 0.001 0.000 0.214 1207 K C 1.931 178.394 176.600 -0.227 0.000 1.051 1207 K CA 2.139 57.969 56.287 -0.762 0.000 0.931 1207 K CB -1.495 30.030 32.500 -1.626 0.000 0.715 1207 K HN 0.286 nan 8.250 nan 0.000 0.446 1208 N N 0.464 119.019 118.700 -0.241 0.000 2.132 1208 N HA -0.220 4.520 4.740 0.001 0.000 0.191 1208 N C 1.831 177.374 175.510 0.055 0.000 1.015 1208 N CA 1.546 54.550 53.050 -0.076 0.000 0.864 1208 N CB -0.118 38.318 38.487 -0.084 0.000 1.006 1208 N HN 0.332 nan 8.380 nan 0.000 0.430 1209 S N 0.290 116.067 115.700 0.128 0.000 2.399 1209 S HA -0.077 4.394 4.470 0.001 0.000 0.231 1209 S C 1.920 176.679 174.600 0.266 0.000 1.022 1209 S CA 1.036 59.422 58.200 0.309 0.000 0.983 1209 S CB -0.193 63.342 63.200 0.558 0.000 0.803 1209 S HN 0.548 nan 8.310 nan 0.000 0.480 1210 I N -1.432 119.205 120.570 0.112 0.000 2.867 1210 I HA 0.180 4.350 4.170 0.001 0.000 0.265 1210 I C 2.173 178.187 176.117 -0.171 0.000 1.162 1210 I CA 0.478 61.753 61.300 -0.041 0.000 1.471 1210 I CB -0.284 37.695 38.000 -0.035 0.000 1.123 1210 I HN -0.005 nan 8.210 nan 0.000 0.440 1211 R N 0.466 120.928 120.500 -0.063 0.000 2.103 1211 R HA -0.231 4.110 4.340 0.001 0.000 0.242 1211 R C 2.532 178.764 176.300 -0.113 0.000 1.142 1211 R CA 2.141 58.185 56.100 -0.094 0.000 0.960 1211 R CB -0.811 29.501 30.300 0.020 0.000 0.858 1211 R HN 0.632 nan 8.270 nan 0.000 0.439 1212 H N 0.050 119.048 119.070 -0.120 0.000 2.436 1212 H HA 0.033 4.590 4.556 0.001 0.000 0.294 1212 H C 1.497 176.716 175.328 -0.181 0.000 1.048 1212 H CA 0.920 56.910 56.048 -0.097 0.000 1.353 1212 H CB 0.120 29.868 29.762 -0.024 0.000 1.414 1212 H HN 0.267 nan 8.280 nan 0.000 0.536 1213 N N 0.641 119.035 118.700 -0.510 0.000 2.166 1213 N HA -0.104 4.637 4.740 0.001 0.000 0.186 1213 N C 2.040 177.010 175.510 -0.900 0.000 1.019 1213 N CA 0.975 53.566 53.050 -0.765 0.000 0.856 1213 N CB 0.132 38.333 38.487 -0.477 0.000 0.993 1213 N HN 0.372 nan 8.380 nan 0.000 0.426 1214 L N -0.230 120.473 121.223 -0.866 0.000 2.291 1214 L HA -0.015 4.326 4.340 0.001 0.000 0.214 1214 L C 2.290 178.852 176.870 -0.513 0.000 1.120 1214 L CA 0.453 54.675 54.840 -1.032 0.000 0.799 1214 L CB -0.146 40.924 42.059 -1.648 0.000 0.925 1214 L HN 0.046 nan 8.230 nan 0.000 0.446 1215 S N -0.148 115.351 115.700 -0.336 0.000 2.404 1215 S HA -0.018 4.453 4.470 0.001 0.000 0.223 1215 S C 1.697 176.267 174.600 -0.049 0.000 1.040 1215 S CA 0.415 58.591 58.200 -0.039 0.000 0.957 1215 S CB 0.043 63.264 63.200 0.033 0.000 0.826 1215 S HN 0.220 nan 8.310 nan 0.000 0.491 1216 L N 2.460 123.538 121.223 -0.242 0.000 1.961 1216 L HA 0.022 4.362 4.340 0.001 0.000 0.209 1216 L C 0.689 177.623 176.870 0.107 0.000 1.075 1216 L CA 1.756 56.517 54.840 -0.133 0.000 0.749 1216 L CB -0.798 41.046 42.059 -0.358 0.000 0.890 1216 L HN 0.326 nan 8.230 nan 0.000 0.433 1217 H N -1.208 117.899 119.070 0.062 0.000 2.505 1217 H HA 0.292 4.848 4.556 0.001 0.000 0.358 1217 H C 1.544 176.985 175.328 0.188 0.000 1.304 1217 H CA 0.015 56.147 56.048 0.139 0.000 1.393 1217 H CB 0.051 29.921 29.762 0.179 0.000 1.591 1217 H HN 0.268 nan 8.280 nan 0.000 0.595 1218 S N -0.065 115.782 115.700 0.245 0.000 2.425 1218 S HA -0.085 4.386 4.470 0.001 0.000 0.225 1218 S C 1.887 176.500 174.600 0.022 0.000 1.024 1218 S CA 0.359 58.636 58.200 0.128 0.000 0.951 1218 S CB -0.099 63.141 63.200 0.067 0.000 0.796 1218 S HN 0.551 nan 8.310 nan 0.000 0.498 1219 R N 0.251 120.661 120.500 -0.151 0.000 2.174 1219 R HA -0.097 4.244 4.340 0.001 0.000 0.253 1219 R C -0.589 175.395 176.300 -0.527 0.000 1.165 1219 R CA 1.271 57.077 56.100 -0.489 0.000 0.984 1219 R CB -0.305 29.437 30.300 -0.929 0.000 0.873 1219 R HN 0.517 nan 8.270 nan 0.000 0.456 1220 F N -0.082 119.910 119.950 0.070 0.000 2.420 1220 F HA 0.393 4.920 4.527 0.000 0.000 0.342 1220 F C 0.557 176.486 175.800 0.214 0.000 1.113 1220 F CA -0.770 57.301 58.000 0.118 0.000 1.059 1220 F CB 1.243 40.255 39.000 0.019 0.000 1.128 1220 F HN -0.113 nan 8.300 nan 0.000 0.475 1221 M N 4.231 124.092 119.600 0.435 0.000 2.761 1221 M HA 0.674 5.154 4.480 0.001 0.000 0.305 1221 M C -1.318 175.161 176.300 0.299 0.000 1.235 1221 M CA -0.808 54.681 55.300 0.316 0.000 0.850 1221 M CB 2.988 35.682 32.600 0.156 0.000 1.744 1221 M HN 0.842 nan 8.290 nan 0.000 0.480 1222 R N 1.243 121.752 120.500 0.015 0.000 2.750 1222 R HA 0.833 5.173 4.340 0.001 0.000 0.281 1222 R C -1.652 174.548 176.300 -0.166 0.000 0.972 1222 R CA -0.877 55.021 56.100 -0.337 0.000 0.912 1222 R CB 1.777 31.631 30.300 -0.742 0.000 1.187 1222 R HN 0.559 nan 8.270 nan 0.000 0.464 1223 V N -1.068 118.762 119.914 -0.140 0.000 2.932 1223 V HA 0.547 4.668 4.120 0.001 0.000 0.307 1223 V C -1.066 175.065 176.094 0.062 0.000 1.147 1223 V CA -0.858 61.441 62.300 -0.001 0.000 0.951 1223 V CB 1.708 33.571 31.823 0.068 0.000 1.031 1223 V HN 1.069 nan 8.190 nan 0.000 0.426 1224 Q N 2.056 121.874 119.800 0.029 0.000 2.544 1224 Q HA 0.498 4.839 4.340 0.001 0.000 0.291 1224 Q C -1.067 174.965 176.000 0.053 0.000 1.068 1224 Q CA -0.836 54.960 55.803 -0.012 0.000 0.785 1224 Q CB 2.631 31.295 28.738 -0.124 0.000 1.481 1224 Q HN 0.813 nan 8.270 nan 0.000 0.430 1225 N N 0.930 119.646 118.700 0.026 0.000 2.521 1225 N HA -0.006 4.735 4.740 0.001 0.000 0.236 1225 N C 0.268 175.778 175.510 -0.001 0.000 1.067 1225 N CA -0.096 52.985 53.050 0.051 0.000 0.939 1225 N CB 0.647 39.172 38.487 0.063 0.000 1.201 1225 N HN 0.565 nan 8.380 nan 0.000 0.511 1226 E N 1.836 122.038 120.200 0.002 0.000 2.463 1226 E HA -0.077 4.273 4.350 0.001 0.000 0.201 1226 E C 0.733 177.328 176.600 -0.009 0.000 1.045 1226 E CA 0.164 56.557 56.400 -0.011 0.000 0.872 1226 E CB 0.035 29.731 29.700 -0.007 0.000 0.797 1226 E HN 0.443 nan 8.360 nan 0.000 0.538 1227 G N 2.189 110.988 108.800 -0.001 0.000 2.329 1227 G HA2 0.229 4.190 3.960 0.001 0.000 0.309 1227 G HA3 0.229 4.190 3.960 0.001 0.000 0.309 1227 G C 0.554 175.450 174.900 -0.007 0.000 1.110 1227 G CA -0.050 45.048 45.100 -0.002 0.000 0.923 1227 G HN 0.132 nan 8.290 nan 0.000 0.430 1228 T N -0.587 113.959 114.554 -0.012 0.000 3.728 1228 T HA -0.219 4.132 4.350 0.001 0.000 0.355 1228 T C 1.074 175.758 174.700 -0.027 0.000 0.760 1228 T CA 0.706 62.795 62.100 -0.017 0.000 1.841 1228 T CB -1.878 66.983 68.868 -0.012 0.000 1.853 1228 T HN 1.652 nan 8.240 nan 0.000 0.743 1229 G N 0.127 108.907 108.800 -0.033 0.000 2.305 1229 G HA2 0.355 4.315 3.960 0.001 0.000 0.243 1229 G HA3 0.355 4.315 3.960 0.001 0.000 0.243 1229 G C 0.444 175.295 174.900 -0.083 0.000 1.288 1229 G CA -0.063 45.004 45.100 -0.055 0.000 0.901 1229 G HN 0.554 nan 8.290 nan 0.000 0.516 1230 K N 0.367 120.700 120.400 -0.112 0.000 2.477 1230 K HA 0.129 4.450 4.320 0.001 0.000 0.208 1230 K C 0.693 177.151 176.600 -0.237 0.000 1.117 1230 K CA -0.015 56.189 56.287 -0.138 0.000 1.039 1230 K CB 0.485 32.922 32.500 -0.106 0.000 0.937 1230 K HN 0.553 nan 8.250 nan 0.000 0.570 1231 S N 0.146 115.666 115.700 -0.299 0.000 2.474 1231 S HA 0.383 4.854 4.470 0.001 0.000 0.321 1231 S C -0.656 173.536 174.600 -0.680 0.000 1.080 1231 S CA -0.576 57.264 58.200 -0.601 0.000 1.106 1231 S CB 1.740 64.523 63.200 -0.695 0.000 0.984 1231 S HN 0.005 nan 8.310 nan 0.000 0.464 1232 S N 3.941 119.196 115.700 -0.740 0.000 2.552 1232 S HA 0.759 5.230 4.470 0.001 0.000 0.314 1232 S C -1.369 172.851 174.600 -0.633 0.000 1.099 1232 S CA -0.716 57.141 58.200 -0.573 0.000 1.070 1232 S CB 0.172 63.129 63.200 -0.405 0.000 0.998 1232 S HN 0.766 nan 8.310 nan 0.000 0.474 1233 W N 2.841 123.965 121.300 -0.293 0.000 2.762 1233 W HA 0.745 5.404 4.660 -0.002 0.000 0.355 1233 W C -1.265 175.026 176.519 -0.381 0.000 1.124 1233 W CA -1.007 56.200 57.345 -0.229 0.000 1.141 1233 W CB 0.481 29.886 29.460 -0.093 0.000 1.432 1233 W HN 0.555 nan 8.180 nan 0.000 0.586 1234 W N 3.560 124.999 121.300 0.232 0.000 2.587 1234 W HA 0.595 5.257 4.660 0.003 0.000 0.324 1234 W C -0.045 176.549 176.519 0.126 0.000 1.040 1234 W CA -0.849 56.580 57.345 0.141 0.000 1.222 1234 W CB 1.056 30.563 29.460 0.079 0.000 1.381 1234 W HN 0.030 nan 8.180 nan 0.000 0.483 1235 I N 1.568 122.329 120.570 0.319 0.000 3.170 1235 I HA 0.597 4.768 4.170 0.001 0.000 0.312 1235 I C -0.791 175.425 176.117 0.164 0.000 1.085 1235 I CA -1.630 59.776 61.300 0.178 0.000 0.999 1235 I CB 1.627 39.669 38.000 0.071 0.000 1.233 1235 I HN 0.198 nan 8.210 nan 0.000 0.467 1236 I N 3.170 123.777 120.570 0.063 0.000 2.371 1236 I HA 0.471 4.641 4.170 0.001 0.000 0.282 1236 I C -0.533 175.573 176.117 -0.019 0.000 1.031 1236 I CA -0.038 61.258 61.300 -0.008 0.000 1.180 1236 I CB -0.188 37.783 38.000 -0.048 0.000 1.336 1236 I HN 0.795 nan 8.210 nan 0.000 0.467 1237 N N 7.563 126.255 118.700 -0.013 0.000 2.823 1237 N HA 0.778 5.519 4.740 0.001 0.000 0.251 1237 N C -3.289 172.214 175.510 -0.011 0.000 1.392 1237 N CA -0.846 52.197 53.050 -0.012 0.000 0.864 1237 N CB 2.552 41.041 38.487 0.003 0.000 1.481 1237 N HN 0.169 nan 8.380 nan 0.000 0.508 1238 P HA -0.044 nan 4.420 nan 0.000 0.292 1238 P C -1.085 176.202 177.300 -0.022 0.000 1.935 1238 P CA -0.236 62.858 63.100 -0.009 0.000 1.714 1238 P CB 0.285 31.986 31.700 0.001 0.000 0.275 1239 D N 1.170 121.559 120.400 -0.018 0.000 2.078 1239 D HA 0.014 4.654 4.640 0.001 0.000 0.193 1239 D C 1.625 177.912 176.300 -0.022 0.000 0.990 1239 D CA 2.668 56.655 54.000 -0.022 0.000 0.827 1239 D CB 0.049 40.839 40.800 -0.017 0.000 0.975 1239 D HN 0.635 nan 8.370 nan 0.000 0.451 1240 G N -0.812 107.979 108.800 -0.016 0.000 4.386 1240 G HA2 0.035 3.996 3.960 0.001 0.000 0.183 1240 G HA3 0.035 3.996 3.960 0.001 0.000 0.183 1240 G C 0.621 175.517 174.900 -0.007 0.000 1.226 1240 G CA 0.083 45.175 45.100 -0.014 0.000 0.926 1240 G HN 0.459 nan 8.290 nan 0.000 0.306 1241 G N 0.842 109.638 108.800 -0.007 0.000 2.113 1241 G HA2 0.447 4.407 3.960 0.001 0.000 0.263 1241 G HA3 0.447 4.407 3.960 0.001 0.000 0.263 1241 G C 0.661 175.561 174.900 -0.001 0.000 0.954 1241 G CA 2.308 47.406 45.100 -0.004 0.000 0.996 1241 G HN 1.748 nan 8.290 nan 0.000 0.381 1242 K N -0.217 120.184 120.400 0.001 0.000 1.503 1242 K HA 0.643 4.964 4.320 0.001 0.000 0.103 1242 K C 1.049 177.653 176.600 0.006 0.000 2.473 1242 K CA 1.775 58.065 56.287 0.005 0.000 1.092 1242 K CB -0.881 nan 32.500 nan 0.000 2.753 1242 K HN 2.769 nan 8.250 nan 0.000 0.353 1243 S N -1.958 113.746 115.700 0.005 0.000 3.424 1243 S HA 0.516 4.986 4.470 0.001 0.000 0.533 1243 S C 0.575 175.180 174.600 0.009 0.000 0.648 1243 S CA 0.418 58.621 58.200 0.006 0.000 1.260 1243 S CB -1.426 nan 63.200 nan 0.000 1.339 1243 S HN 2.009 nan 8.310 nan 0.000 0.484 1244 G N -0.435 108.370 108.800 0.009 0.000 2.509 1244 G HA2 0.797 4.758 3.960 0.001 0.000 0.328 1244 G HA3 0.797 4.758 3.960 0.001 0.000 0.328 1244 G C 0.952 175.861 174.900 0.015 0.000 1.194 1244 G CA 0.877 45.984 45.100 0.011 0.000 0.967 1244 G HN 2.028 nan 8.290 nan 0.000 0.488 1245 K N -0.967 119.445 120.400 0.020 0.000 2.366 1245 K HA 0.321 4.641 4.320 0.001 0.000 0.202 1245 K C 1.247 177.858 176.600 0.018 0.000 1.045 1245 K CA 2.035 58.336 56.287 0.023 0.000 0.934 1245 K CB -0.702 nan 32.500 nan 0.000 0.746 1245 K HN 2.565 nan 8.250 nan 0.000 0.470 1246 A N -2.927 119.901 122.820 0.014 0.000 4.488 1246 A HA 0.431 4.751 4.320 0.001 0.000 0.192 1246 A C -0.445 177.145 177.584 0.011 0.000 1.150 1246 A CA 0.714 52.758 52.037 0.012 0.000 0.874 1246 A CB -2.127 nan 19.000 nan 0.000 0.886 1246 A HN 1.654 nan 8.150 nan 0.000 0.476 1247 P HA 1.261 nan 4.420 nan 0.000 0.342 1247 P C -0.568 176.735 177.300 0.005 0.000 0.791 1247 P CA 1.565 64.670 63.100 0.008 0.000 0.665 1247 P CB 0.621 nan 31.700 nan 0.000 1.224 1248 R N 0.000 120.502 120.500 0.003 0.000 2.786 1248 R HA 0.000 4.340 4.340 0.001 0.000 0.208 1248 R CA 0.000 nan 56.100 nan 0.000 0.921 1248 R CB 0.000 nan 30.300 nan 0.000 0.687 1248 R HN 0.000 nan 8.270 nan 0.000 0.535