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 1by4_1_A DATA FIRST_RESID 1131 DATA SEQUENCE TKHICAICGD RSSGKHYGVY SCEGCKGFFK RTVRKDLTYT CRDNKDCLID DATA SEQUENCE KRQRNRCQYC RYQKCLAMGM KREAVQEER 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 1131 T HA 0.000 nan 4.350 nan 0.000 0.228 1131 T C 0.000 174.686 174.700 -0.023 0.000 1.109 1131 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 1131 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 1132 K N 1.174 121.573 120.400 -0.002 0.000 2.943 1132 K HA 0.730 5.050 4.320 0.001 0.000 0.332 1132 K C 0.275 176.906 176.600 0.051 0.000 1.060 1132 K CA 1.471 57.802 56.287 0.074 0.000 1.052 1132 K CB -0.367 32.172 32.500 0.066 0.000 1.033 1132 K HN 1.212 nan 8.250 nan 0.000 0.440 1133 H N -3.176 115.942 119.070 0.080 0.000 2.967 1133 H HA 0.514 5.070 4.556 0.000 0.000 0.318 1133 H C -0.908 174.464 175.328 0.073 0.000 1.375 1133 H CA -0.108 55.980 56.048 0.068 0.000 1.132 1133 H CB 1.230 31.101 29.762 0.183 0.000 1.848 1133 H HN 0.793 nan 8.280 nan 0.000 0.524 1134 I N -0.519 120.193 120.570 0.238 0.000 2.707 1134 I HA 0.504 4.674 4.170 0.001 0.000 0.309 1134 I C -0.348 175.855 176.117 0.144 0.000 1.001 1134 I CA -0.816 60.567 61.300 0.139 0.000 1.129 1134 I CB 1.662 39.702 38.000 0.068 0.000 1.308 1134 I HN 0.617 nan 8.210 nan 0.000 0.466 1135 C N 5.155 124.515 119.300 0.101 0.000 2.585 1135 C HA 0.589 5.049 4.460 0.001 0.000 0.406 1135 C C 1.741 176.764 174.990 0.054 0.000 1.312 1135 C CA 0.236 59.306 59.018 0.086 0.000 1.924 1135 C CB 0.085 27.864 27.740 0.066 0.000 2.578 1135 C HN 0.988 nan 8.230 nan 0.000 0.580 1136 A N 4.486 127.334 122.820 0.047 0.000 2.066 1136 A HA 0.038 4.359 4.320 0.001 0.000 0.218 1136 A C 1.470 179.048 177.584 -0.011 0.000 1.157 1136 A CA 1.346 53.391 52.037 0.013 0.000 0.670 1136 A CB -0.285 18.717 19.000 0.003 0.000 0.804 1136 A HN 0.882 nan 8.150 nan 0.000 0.453 1137 I N -1.476 119.086 120.570 -0.014 0.000 3.783 1137 I HA 0.014 4.184 4.170 0.001 0.000 0.310 1137 I C 1.527 177.621 176.117 -0.039 0.000 1.274 1137 I CA 0.767 62.043 61.300 -0.039 0.000 1.294 1137 I CB 0.429 38.395 38.000 -0.057 0.000 1.051 1137 I HN 0.583 nan 8.210 nan 0.000 0.435 1138 C N -2.416 116.873 119.300 -0.019 0.000 4.150 1138 C HA 0.673 5.133 4.460 0.001 0.000 0.330 1138 C C 1.658 176.645 174.990 -0.006 0.000 1.905 1138 C CA -0.165 58.840 59.018 -0.022 0.000 1.724 1138 C CB 0.293 28.015 27.740 -0.029 0.000 3.096 1138 C HN 0.618 nan 8.230 nan 0.000 0.601 1139 G N 1.584 110.388 108.800 0.006 0.000 2.184 1139 G HA2 -0.218 3.742 3.960 0.001 0.000 0.264 1139 G HA3 -0.218 3.742 3.960 0.001 0.000 0.264 1139 G C -0.180 174.735 174.900 0.024 0.000 0.975 1139 G CA 0.815 45.924 45.100 0.014 0.000 0.642 1139 G HN 0.772 nan 8.290 nan 0.000 0.536 1140 D N -0.080 120.336 120.400 0.027 0.000 2.369 1140 D HA 0.311 4.951 4.640 0.001 0.000 0.241 1140 D C 1.043 177.375 176.300 0.052 0.000 1.271 1140 D CA -0.533 53.487 54.000 0.034 0.000 0.942 1140 D CB 0.344 41.164 40.800 0.033 0.000 1.129 1140 D HN 0.338 nan 8.370 nan 0.000 0.476 1141 R N 0.352 120.884 120.500 0.052 0.000 2.489 1141 R HA 0.133 4.473 4.340 0.001 0.000 0.287 1141 R C -0.315 176.040 176.300 0.090 0.000 1.053 1141 R CA 0.063 56.204 56.100 0.068 0.000 1.036 1141 R CB 0.365 30.697 30.300 0.053 0.000 0.966 1141 R HN 0.209 nan 8.270 nan 0.000 0.432 1142 S N 1.411 117.187 115.700 0.125 0.000 2.489 1142 S HA 0.169 4.639 4.470 0.001 0.000 0.291 1142 S C 0.124 174.795 174.600 0.118 0.000 1.151 1142 S CA -0.796 57.487 58.200 0.139 0.000 1.082 1142 S CB 1.245 64.557 63.200 0.187 0.000 1.019 1142 S HN 0.672 nan 8.310 nan 0.000 0.492 1143 S N 3.029 118.800 115.700 0.119 0.000 2.582 1143 S HA 0.581 5.051 4.470 0.001 0.000 0.249 1143 S C 1.019 175.631 174.600 0.019 0.000 1.072 1143 S CA -0.175 58.090 58.200 0.109 0.000 1.115 1143 S CB -0.746 62.551 63.200 0.161 0.000 0.790 1143 S HN 1.552 nan 8.310 nan 0.000 0.459 1144 G N 1.386 110.102 108.800 -0.140 0.000 2.445 1144 G HA2 -0.113 3.848 3.960 0.001 0.000 0.212 1144 G HA3 -0.113 3.848 3.960 0.001 0.000 0.212 1144 G C -0.938 173.414 174.900 -0.913 0.000 1.217 1144 G CA -0.423 44.383 45.100 -0.489 0.000 1.002 1144 G HN 0.603 nan 8.290 nan 0.000 0.574 1145 K N 0.192 119.928 120.400 -1.107 0.000 2.203 1145 K HA 0.706 5.027 4.320 0.001 0.000 0.251 1145 K C 0.004 175.965 176.600 -1.066 0.000 0.944 1145 K CA -0.648 55.042 56.287 -0.995 0.000 0.829 1145 K CB 1.362 33.373 32.500 -0.816 0.000 1.125 1145 K HN 0.736 nan 8.250 nan 0.000 0.430 1146 H N 2.206 121.101 119.070 -0.292 0.000 2.027 1146 H HA 0.090 4.647 4.556 0.001 0.000 0.209 1146 H C -0.040 174.931 175.328 -0.596 0.000 0.903 1146 H CA 0.572 56.353 56.048 -0.444 0.000 1.078 1146 H CB 0.319 29.860 29.762 -0.368 0.000 1.248 1146 H HN 0.554 nan 8.280 nan 0.000 0.432 1147 Y N 0.601 120.956 120.300 0.092 0.000 2.722 1147 Y HA 0.471 5.022 4.550 0.002 0.000 0.314 1147 Y C 1.075 176.969 175.900 -0.010 0.000 1.008 1147 Y CA 0.308 58.459 58.100 0.085 0.000 1.294 1147 Y CB 1.136 39.740 38.460 0.240 0.000 1.231 1147 Y HN 0.579 nan 8.280 nan 0.000 0.558 1148 G N -0.750 108.060 108.800 0.017 0.000 2.367 1148 G HA2 -0.128 3.832 3.960 0.001 0.000 0.181 1148 G HA3 -0.128 3.832 3.960 0.001 0.000 0.181 1148 G C -0.539 174.341 174.900 -0.033 0.000 1.000 1148 G CA -0.066 45.031 45.100 -0.006 0.000 0.693 1148 G HN 0.458 nan 8.290 nan 0.000 0.480 1149 V N -0.702 119.181 119.914 -0.051 0.000 3.078 1149 V HA 0.804 4.924 4.120 0.001 0.000 0.311 1149 V C -0.804 175.267 176.094 -0.040 0.000 1.138 1149 V CA -1.591 60.697 62.300 -0.020 0.000 1.007 1149 V CB 1.898 33.703 31.823 -0.030 0.000 1.045 1149 V HN 0.384 nan 8.190 nan 0.000 0.432 1150 Y N 3.916 124.119 120.300 -0.162 0.000 2.637 1150 Y HA 0.518 5.068 4.550 -0.000 0.000 0.350 1150 Y C 0.983 176.832 175.900 -0.085 0.000 1.069 1150 Y CA 1.190 59.177 58.100 -0.189 0.000 1.397 1150 Y CB 0.645 38.943 38.460 -0.271 0.000 1.163 1150 Y HN 0.899 nan 8.280 nan 0.000 0.527 1151 S N 2.257 117.982 115.700 0.042 0.000 2.595 1151 S HA 0.647 5.117 4.470 0.001 0.000 0.281 1151 S C -0.366 174.352 174.600 0.197 0.000 1.117 1151 S CA -1.266 57.009 58.200 0.126 0.000 0.873 1151 S CB 0.649 63.932 63.200 0.139 0.000 1.108 1151 S HN 0.756 nan 8.310 nan 0.000 0.477 1152 C N 0.834 120.224 119.300 0.151 0.000 2.500 1152 C HA 0.612 5.073 4.460 0.001 0.000 0.367 1152 C C 1.823 176.876 174.990 0.104 0.000 1.283 1152 C CA -0.444 58.652 59.018 0.129 0.000 2.456 1152 C CB -0.115 27.676 27.740 0.086 0.000 2.457 1152 C HN 0.927 nan 8.230 nan 0.000 0.632 1153 E N 1.418 121.650 120.200 0.052 0.000 2.171 1153 E HA -0.068 4.282 4.350 0.001 0.000 0.197 1153 E C 2.182 178.811 176.600 0.048 0.000 0.997 1153 E CA 1.932 58.326 56.400 -0.009 0.000 0.810 1153 E CB -0.992 28.703 29.700 -0.007 0.000 0.738 1153 E HN 1.015 nan 8.360 nan 0.000 0.467 1154 G N 0.880 109.724 108.800 0.074 0.000 2.480 1154 G HA2 -0.298 3.663 3.960 0.001 0.000 0.216 1154 G HA3 -0.298 3.663 3.960 0.001 0.000 0.216 1154 G C 1.950 176.957 174.900 0.178 0.000 1.200 1154 G CA 1.226 46.389 45.100 0.105 0.000 0.782 1154 G HN 0.364 nan 8.290 nan 0.000 0.554 1155 C N 0.831 120.223 119.300 0.154 0.000 2.413 1155 C HA -0.011 4.450 4.460 0.001 0.000 0.276 1155 C C 2.828 178.024 174.990 0.342 0.000 1.248 1155 C CA 1.240 60.385 59.018 0.211 0.000 1.742 1155 C CB -0.714 27.093 27.740 0.111 0.000 2.017 1155 C HN 0.684 nan 8.230 nan 0.000 0.481 1156 K N 1.257 121.823 120.400 0.275 0.000 1.991 1156 K HA -0.148 4.172 4.320 0.001 0.000 0.212 1156 K C 2.144 178.970 176.600 0.377 0.000 1.049 1156 K CA 2.297 58.803 56.287 0.364 0.000 0.932 1156 K CB -0.830 31.682 32.500 0.020 0.000 0.717 1156 K HN 0.446 nan 8.250 nan 0.000 0.441 1157 G N 0.661 109.591 108.800 0.216 0.000 2.421 1157 G HA2 -0.287 3.673 3.960 0.001 0.000 0.216 1157 G HA3 -0.287 3.673 3.960 0.001 0.000 0.216 1157 G C 1.390 176.377 174.900 0.146 0.000 1.171 1157 G CA 0.748 45.940 45.100 0.153 0.000 0.775 1157 G HN 0.453 nan 8.290 nan 0.000 0.543 1158 F N 0.685 120.711 119.950 0.127 0.000 2.091 1158 F HA -0.129 4.398 4.527 0.000 0.000 0.299 1158 F C 2.162 178.074 175.800 0.186 0.000 1.103 1158 F CA 1.813 59.901 58.000 0.147 0.000 1.228 1158 F CB -0.350 38.742 39.000 0.152 0.000 0.984 1158 F HN 0.129 nan 8.300 nan 0.000 0.477 1159 F N 1.845 121.907 119.950 0.188 0.000 2.075 1159 F HA -0.180 4.348 4.527 0.001 0.000 0.297 1159 F C 2.662 178.362 175.800 -0.167 0.000 1.113 1159 F CA 2.334 60.376 58.000 0.070 0.000 1.218 1159 F CB -1.019 38.024 39.000 0.072 0.000 0.984 1159 F HN 0.096 nan 8.300 nan 0.000 0.472 1160 K N 0.239 120.427 120.400 -0.353 0.000 2.032 1160 K HA -0.226 4.094 4.320 0.001 0.000 0.209 1160 K C 2.235 178.624 176.600 -0.351 0.000 1.048 1160 K CA 1.863 57.871 56.287 -0.465 0.000 0.927 1160 K CB -0.515 31.861 32.500 -0.207 0.000 0.712 1160 K HN 0.214 nan 8.250 nan 0.000 0.441 1161 R N 0.372 120.718 120.500 -0.257 0.000 2.080 1161 R HA -0.090 4.250 4.340 0.001 0.000 0.236 1161 R C 2.508 178.612 176.300 -0.325 0.000 1.137 1161 R CA 2.344 58.299 56.100 -0.242 0.000 0.943 1161 R CB -0.724 29.450 30.300 -0.210 0.000 0.846 1161 R HN 0.399 nan 8.270 nan 0.000 0.431 1162 T N 0.710 115.003 114.554 -0.436 0.000 2.635 1162 T HA -0.157 4.194 4.350 0.001 0.000 0.267 1162 T C 2.017 176.452 174.700 -0.443 0.000 1.040 1162 T CA 1.715 63.532 62.100 -0.472 0.000 1.156 1162 T CB -0.400 68.201 68.868 -0.445 0.000 0.863 1162 T HN 0.000 nan 8.240 nan 0.000 0.430 1163 V N 1.561 121.188 119.914 -0.478 0.000 2.255 1163 V HA -0.177 3.943 4.120 0.001 0.000 0.247 1163 V C 2.650 178.565 176.094 -0.298 0.000 1.051 1163 V CA 1.672 63.725 62.300 -0.411 0.000 1.018 1163 V CB -0.646 30.861 31.823 -0.525 0.000 0.641 1163 V HN 0.359 nan 8.190 nan 0.000 0.445 1164 R N 1.146 121.477 120.500 -0.282 0.000 2.155 1164 R HA -0.108 4.232 4.340 0.001 0.000 0.215 1164 R C 1.478 177.672 176.300 -0.177 0.000 1.123 1164 R CA 1.402 57.383 56.100 -0.198 0.000 0.882 1164 R CB -0.517 29.679 30.300 -0.173 0.000 0.789 1164 R HN 0.318 nan 8.270 nan 0.000 0.452 1165 K N 2.428 122.725 120.400 -0.173 0.000 2.978 1165 K HA -0.017 4.304 4.320 0.001 0.000 0.261 1165 K C -1.019 175.469 176.600 -0.187 0.000 1.181 1165 K CA 0.202 56.398 56.287 -0.152 0.000 1.164 1165 K CB -0.753 31.670 32.500 -0.129 0.000 1.331 1165 K HN 0.356 nan 8.250 nan 0.000 0.266 1166 D N 0.995 121.276 120.400 -0.199 0.000 7.454 1166 D HA -0.222 4.419 4.640 0.001 0.000 0.105 1166 D C -0.690 175.441 176.300 -0.283 0.000 1.062 1166 D CA 0.855 54.717 54.000 -0.230 0.000 0.793 1166 D CB -0.037 40.658 40.800 -0.175 0.000 1.574 1166 D HN 0.063 nan 8.370 nan 0.000 0.900 1167 L N 2.174 123.153 121.223 -0.407 0.000 2.333 1167 L HA 0.656 4.997 4.340 0.001 0.000 0.269 1167 L C 0.532 177.002 176.870 -0.667 0.000 1.010 1167 L CA -0.305 54.187 54.840 -0.580 0.000 0.818 1167 L CB 2.245 43.847 42.059 -0.761 0.000 1.306 1167 L HN 0.485 nan 8.230 nan 0.000 0.430 1168 T N -0.163 113.973 114.554 -0.696 0.000 4.076 1168 T HA 0.305 4.656 4.350 0.001 0.000 0.222 1168 T C -0.798 173.748 174.700 -0.257 0.000 1.008 1168 T CA -0.513 61.320 62.100 -0.445 0.000 1.486 1168 T CB -0.674 68.056 68.868 -0.230 0.000 0.828 1168 T HN 0.213 nan 8.240 nan 0.000 0.625 1169 Y N 0.913 121.228 120.300 0.026 0.000 2.326 1169 Y HA 0.586 5.136 4.550 0.001 0.000 0.333 1169 Y C 0.824 176.845 175.900 0.201 0.000 1.240 1169 Y CA -1.307 56.858 58.100 0.107 0.000 1.365 1169 Y CB -0.086 38.458 38.460 0.139 0.000 1.289 1169 Y HN 0.221 nan 8.280 nan 0.000 0.548 1170 T N -0.824 113.919 114.554 0.316 0.000 2.809 1170 T HA 0.263 4.613 4.350 0.001 0.000 0.284 1170 T C -0.454 174.293 174.700 0.079 0.000 0.992 1170 T CA -0.889 61.311 62.100 0.167 0.000 0.957 1170 T CB 0.595 69.501 68.868 0.064 0.000 0.942 1170 T HN 1.015 nan 8.240 nan 0.000 0.439 1171 C N 3.429 122.698 119.300 -0.052 0.000 2.155 1171 C HA -0.027 4.433 4.460 0.001 0.000 0.396 1171 C C 2.076 177.044 174.990 -0.037 0.000 1.545 1171 C CA 0.236 59.215 59.018 -0.066 0.000 1.442 1171 C CB -1.073 26.503 27.740 -0.273 0.000 2.553 1171 C HN 1.056 nan 8.230 nan 0.000 0.598 1172 R N 1.724 122.225 120.500 0.001 0.000 2.316 1172 R HA 0.012 4.352 4.340 0.001 0.000 0.202 1172 R C 1.100 177.393 176.300 -0.013 0.000 1.029 1172 R CA 1.370 57.470 56.100 0.001 0.000 1.018 1172 R CB 0.079 30.386 30.300 0.011 0.000 0.888 1172 R HN 0.811 nan 8.270 nan 0.000 0.471 1173 D N -1.255 119.130 120.400 -0.024 0.000 2.971 1173 D HA 0.047 4.688 4.640 0.001 0.000 0.221 1173 D C -0.614 175.662 176.300 -0.041 0.000 1.406 1173 D CA 0.085 54.070 54.000 -0.025 0.000 1.328 1173 D CB 0.482 41.276 40.800 -0.012 0.000 1.369 1173 D HN 0.137 nan 8.370 nan 0.000 0.364 1174 N N 0.776 119.446 118.700 -0.049 0.000 4.451 1174 N HA -0.071 4.670 4.740 0.001 0.000 0.195 1174 N C -0.888 174.600 175.510 -0.036 0.000 1.087 1174 N CA -0.539 52.474 53.050 -0.062 0.000 1.025 1174 N CB 1.546 40.012 38.487 -0.034 0.000 1.603 1174 N HN -0.053 nan 8.380 nan 0.000 0.631 1175 K N 0.972 121.345 120.400 -0.044 0.000 2.366 1175 K HA -0.082 4.239 4.320 0.001 0.000 0.272 1175 K C -0.655 175.981 176.600 0.060 0.000 1.151 1175 K CA 1.135 57.467 56.287 0.073 0.000 1.173 1175 K CB 0.042 32.626 32.500 0.140 0.000 0.853 1175 K HN 0.619 nan 8.250 nan 0.000 0.473 1176 D N 2.442 122.880 120.400 0.063 0.000 2.167 1176 D HA -0.068 4.573 4.640 0.001 0.000 0.191 1176 D C -0.587 175.734 176.300 0.034 0.000 1.452 1176 D CA -0.125 53.897 54.000 0.038 0.000 1.235 1176 D CB -0.070 40.741 40.800 0.019 0.000 2.541 1176 D HN 0.643 nan 8.370 nan 0.000 0.275 1177 C N 3.656 122.975 119.300 0.031 0.000 0.733 1177 C HA -0.137 4.324 4.460 0.001 0.000 0.535 1177 C C 1.203 176.199 174.990 0.010 0.000 1.240 1177 C CA 0.192 59.222 59.018 0.020 0.000 1.981 1177 C CB -1.625 26.132 27.740 0.027 0.000 3.500 1177 C HN 0.226 nan 8.230 nan 0.000 0.557 1178 L N 5.826 127.049 121.223 0.000 0.000 2.415 1178 L HA 0.179 4.520 4.340 0.001 0.000 0.269 1178 L C 0.653 177.513 176.870 -0.016 0.000 1.244 1178 L CA -0.103 54.734 54.840 -0.006 0.000 1.113 1178 L CB -0.629 41.427 42.059 -0.005 0.000 1.352 1178 L HN 0.559 nan 8.230 nan 0.000 0.433 1179 I N 3.408 123.964 120.570 -0.023 0.000 2.792 1179 I HA -0.028 4.142 4.170 0.001 0.000 0.284 1179 I C 0.567 176.662 176.117 -0.037 0.000 1.166 1179 I CA 0.873 62.148 61.300 -0.042 0.000 1.375 1179 I CB -0.760 37.205 38.000 -0.058 0.000 1.421 1179 I HN 0.631 nan 8.210 nan 0.000 0.544 1180 D N 5.947 126.326 120.400 -0.036 0.000 2.744 1180 D HA 0.203 4.843 4.640 0.001 0.000 0.304 1180 D C 0.562 176.846 176.300 -0.027 0.000 1.179 1180 D CA -0.816 53.169 54.000 -0.026 0.000 1.024 1180 D CB 1.631 42.421 40.800 -0.017 0.000 1.453 1180 D HN 0.095 nan 8.370 nan 0.000 0.529 1181 K N -0.145 120.246 120.400 -0.015 0.000 2.015 1181 K HA -0.212 4.108 4.320 0.001 0.000 0.220 1181 K C 1.941 178.533 176.600 -0.014 0.000 1.055 1181 K CA 1.646 57.927 56.287 -0.010 0.000 0.951 1181 K CB -0.083 32.417 32.500 -0.001 0.000 0.725 1181 K HN 0.367 nan 8.250 nan 0.000 0.449 1182 R N 0.225 120.718 120.500 -0.012 0.000 2.062 1182 R HA -0.087 4.253 4.340 0.001 0.000 0.231 1182 R C 1.873 178.163 176.300 -0.018 0.000 1.136 1182 R CA 1.067 57.160 56.100 -0.011 0.000 0.948 1182 R CB -0.438 29.858 30.300 -0.007 0.000 0.845 1182 R HN 0.416 nan 8.270 nan 0.000 0.430 1183 Q N 0.948 120.734 119.800 -0.023 0.000 2.239 1183 Q HA 0.128 4.468 4.340 0.001 0.000 0.219 1183 Q C 1.461 177.432 176.000 -0.048 0.000 0.901 1183 Q CA -0.071 55.715 55.803 -0.028 0.000 0.949 1183 Q CB 0.311 29.035 28.738 -0.023 0.000 1.038 1183 Q HN 0.240 nan 8.270 nan 0.000 0.458 1184 R N 1.143 121.610 120.500 -0.055 0.000 2.094 1184 R HA -0.101 4.240 4.340 0.001 0.000 0.239 1184 R C 1.122 177.343 176.300 -0.133 0.000 1.137 1184 R CA 1.242 57.287 56.100 -0.092 0.000 0.943 1184 R CB 0.185 30.442 30.300 -0.072 0.000 0.850 1184 R HN 0.373 nan 8.270 nan 0.000 0.433 1185 N N -0.076 118.571 118.700 -0.089 0.000 2.299 1185 N HA -0.017 4.724 4.740 0.001 0.000 0.187 1185 N C 1.557 177.027 175.510 -0.068 0.000 1.099 1185 N CA 0.056 53.054 53.050 -0.087 0.000 0.867 1185 N CB 0.185 38.652 38.487 -0.032 0.000 0.974 1185 N HN 0.207 nan 8.380 nan 0.000 0.477 1186 R N 0.349 120.817 120.500 -0.052 0.000 2.082 1186 R HA -0.038 4.302 4.340 0.001 0.000 0.234 1186 R C 0.483 176.759 176.300 -0.040 0.000 1.136 1186 R CA 1.110 57.191 56.100 -0.033 0.000 0.935 1186 R CB -0.092 30.195 30.300 -0.021 0.000 0.842 1186 R HN 0.114 nan 8.270 nan 0.000 0.430 1187 C N 0.487 119.756 119.300 -0.052 0.000 2.298 1187 C HA 0.278 4.738 4.460 0.001 0.000 0.323 1187 C C 1.066 175.985 174.990 -0.118 0.000 1.284 1187 C CA -0.761 58.233 59.018 -0.039 0.000 1.577 1187 C CB 1.382 29.136 27.740 0.023 0.000 2.249 1187 C HN 0.543 nan 8.230 nan 0.000 0.497 1188 Q N 2.509 122.189 119.800 -0.200 0.000 2.302 1188 Q HA -0.066 4.275 4.340 0.001 0.000 0.202 1188 Q C 1.205 177.085 176.000 -0.199 0.000 0.936 1188 Q CA 1.055 56.587 55.803 -0.451 0.000 0.886 1188 Q CB 0.143 28.227 28.738 -1.091 0.000 0.986 1188 Q HN 0.973 nan 8.270 nan 0.000 0.487 1189 Y N 0.612 120.889 120.300 -0.040 0.000 2.097 1189 Y HA -0.329 4.221 4.550 0.001 0.000 0.282 1189 Y C 2.131 178.143 175.900 0.187 0.000 1.152 1189 Y CA 1.643 59.865 58.100 0.203 0.000 1.136 1189 Y CB -0.414 38.141 38.460 0.158 0.000 0.975 1189 Y HN 0.083 nan 8.280 nan 0.000 0.498 1190 C N 0.841 120.292 119.300 0.252 0.000 2.432 1190 C HA -0.082 4.378 4.460 0.001 0.000 0.280 1190 C C 2.797 177.766 174.990 -0.036 0.000 1.353 1190 C CA 1.290 60.383 59.018 0.124 0.000 1.766 1190 C CB -1.368 26.463 27.740 0.151 0.000 1.924 1190 C HN 0.584 nan 8.230 nan 0.000 0.509 1191 R N -0.639 119.790 120.500 -0.119 0.000 2.093 1191 R HA -0.114 4.226 4.340 0.001 0.000 0.224 1191 R C 2.205 178.401 176.300 -0.172 0.000 1.101 1191 R CA 1.389 57.318 56.100 -0.286 0.000 0.979 1191 R CB -0.408 29.480 30.300 -0.687 0.000 0.877 1191 R HN 0.659 nan 8.270 nan 0.000 0.441 1192 Y N 0.565 120.869 120.300 0.007 0.000 2.269 1192 Y HA 0.000 4.551 4.550 0.001 0.000 0.294 1192 Y C 2.098 178.066 175.900 0.113 0.000 1.120 1192 Y CA 1.025 59.347 58.100 0.370 0.000 1.159 1192 Y CB 0.149 38.992 38.460 0.640 0.000 1.024 1192 Y HN 0.006 nan 8.280 nan 0.000 0.532 1193 Q N 0.822 120.582 119.800 -0.065 0.000 2.369 1193 Q HA -0.145 4.195 4.340 0.001 0.000 0.206 1193 Q C 1.824 177.705 176.000 -0.198 0.000 0.963 1193 Q CA 1.002 56.671 55.803 -0.223 0.000 0.894 1193 Q CB -0.081 28.446 28.738 -0.352 0.000 0.965 1193 Q HN 0.483 nan 8.270 nan 0.000 0.475 1194 K N -0.297 120.011 120.400 -0.155 0.000 2.432 1194 K HA -0.014 4.307 4.320 0.001 0.000 0.196 1194 K C 1.596 178.091 176.600 -0.174 0.000 1.038 1194 K CA 0.182 56.392 56.287 -0.127 0.000 0.986 1194 K CB 0.209 32.653 32.500 -0.093 0.000 0.782 1194 K HN 0.181 nan 8.250 nan 0.000 0.485 1195 C N 0.183 119.329 119.300 -0.257 0.000 2.485 1195 C HA 0.015 4.476 4.460 0.001 0.000 0.278 1195 C C 2.266 177.001 174.990 -0.425 0.000 1.356 1195 C CA -0.028 58.779 59.018 -0.351 0.000 1.747 1195 C CB -0.422 27.080 27.740 -0.396 0.000 2.001 1195 C HN 0.450 nan 8.230 nan 0.000 0.501 1196 L N 1.467 122.459 121.223 -0.385 0.000 2.270 1196 L HA 0.229 4.569 4.340 0.001 0.000 0.210 1196 L C 2.347 179.126 176.870 -0.153 0.000 1.104 1196 L CA 1.802 56.486 54.840 -0.261 0.000 0.804 1196 L CB -0.625 41.311 42.059 -0.204 0.000 0.937 1196 L HN 0.198 nan 8.230 nan 0.000 0.450 1197 A N -1.362 121.378 122.820 -0.134 0.000 2.209 1197 A HA -0.035 4.285 4.320 0.001 0.000 0.212 1197 A C 1.879 179.415 177.584 -0.081 0.000 1.158 1197 A CA 1.140 53.130 52.037 -0.079 0.000 0.742 1197 A CB -0.405 18.558 19.000 -0.061 0.000 0.790 1197 A HN 0.416 nan 8.150 nan 0.000 0.472 1198 M N -2.338 117.192 119.600 -0.118 0.000 2.545 1198 M HA 0.257 4.737 4.480 0.001 0.000 0.264 1198 M C 1.668 177.910 176.300 -0.096 0.000 1.155 1198 M CA 0.792 56.029 55.300 -0.105 0.000 1.162 1198 M CB -0.129 32.394 32.600 -0.128 0.000 1.330 1198 M HN 0.567 nan 8.290 nan 0.000 0.479 1199 G N -1.429 107.298 108.800 -0.122 0.000 3.465 1199 G HA2 -0.123 3.837 3.960 0.001 0.000 0.196 1199 G HA3 -0.123 3.837 3.960 0.001 0.000 0.196 1199 G C 0.294 175.126 174.900 -0.114 0.000 1.170 1199 G CA -0.347 44.702 45.100 -0.085 0.000 0.887 1199 G HN 0.242 nan 8.290 nan 0.000 0.444 1200 M N 1.989 121.449 119.600 -0.232 0.000 2.356 1200 M HA 0.029 4.509 4.480 0.001 0.000 0.467 1200 M C -0.048 176.143 176.300 -0.182 0.000 1.544 1200 M CA 0.933 55.993 55.300 -0.399 0.000 0.831 1200 M CB -0.057 31.807 32.600 -1.226 0.000 2.044 1200 M HN 0.336 nan 8.290 nan 0.000 0.522 1201 K N 2.426 122.923 120.400 0.162 0.000 2.238 1201 K HA 0.402 4.722 4.320 0.001 0.000 0.239 1201 K C 0.678 177.507 176.600 0.381 0.000 0.987 1201 K CA -0.889 55.559 56.287 0.269 0.000 0.857 1201 K CB 0.638 33.227 32.500 0.148 0.000 1.154 1201 K HN 0.483 nan 8.250 nan 0.000 0.439 1202 R N 0.036 120.680 120.500 0.240 0.000 2.237 1202 R HA -0.001 4.339 4.340 0.001 0.000 0.219 1202 R C 0.694 177.031 176.300 0.062 0.000 1.080 1202 R CA 1.070 57.226 56.100 0.093 0.000 0.995 1202 R CB -0.187 30.148 30.300 0.057 0.000 0.875 1202 R HN 0.402 nan 8.270 nan 0.000 0.462 1203 E N 0.991 121.252 120.200 0.103 0.000 2.478 1203 E HA 0.029 4.379 4.350 0.001 0.000 0.198 1203 E C 1.488 178.157 176.600 0.114 0.000 1.046 1203 E CA 0.994 57.446 56.400 0.086 0.000 0.870 1203 E CB 0.225 29.973 29.700 0.081 0.000 0.818 1203 E HN 0.546 nan 8.360 nan 0.000 0.527 1204 A N 0.195 123.123 122.820 0.179 0.000 2.178 1204 A HA 0.131 4.452 4.320 0.001 0.000 0.211 1204 A C 0.947 178.698 177.584 0.278 0.000 1.157 1204 A CA 0.191 52.395 52.037 0.279 0.000 0.780 1204 A CB 0.296 19.612 19.000 0.527 0.000 0.828 1204 A HN 0.028 nan 8.150 nan 0.000 0.476 1205 V N -1.670 118.315 119.914 0.119 0.000 3.001 1205 V HA 0.584 4.705 4.120 0.001 0.000 0.314 1205 V C -0.599 175.505 176.094 0.017 0.000 1.099 1205 V CA -1.193 61.152 62.300 0.074 0.000 0.989 1205 V CB 1.594 33.374 31.823 -0.072 0.000 1.040 1205 V HN 0.235 nan 8.190 nan 0.000 0.434 1206 Q N 1.013 120.824 119.800 0.019 0.000 2.230 1206 Q HA 0.401 4.741 4.340 0.001 0.000 0.248 1206 Q C -0.257 175.723 176.000 -0.032 0.000 0.915 1206 Q CA -0.117 55.685 55.803 -0.003 0.000 0.900 1206 Q CB 1.258 30.000 28.738 0.008 0.000 1.229 1206 Q HN 0.753 nan 8.270 nan 0.000 0.439 1207 E N 1.773 121.950 120.200 -0.038 0.000 2.467 1207 E HA -0.058 4.292 4.350 0.001 0.000 0.264 1207 E C -0.706 175.863 176.600 -0.051 0.000 1.020 1207 E CA 0.395 56.762 56.400 -0.054 0.000 0.945 1207 E CB 0.256 29.928 29.700 -0.046 0.000 0.942 1207 E HN 0.573 nan 8.360 nan 0.000 0.449 1208 E N 3.087 123.248 120.200 -0.065 0.000 3.111 1208 E HA -0.134 4.216 4.350 0.001 0.000 0.230 1208 E C -0.211 176.364 176.600 -0.041 0.000 1.035 1208 E CA 0.462 56.826 56.400 -0.059 0.000 0.944 1208 E CB -0.447 29.212 29.700 -0.068 0.000 0.919 1208 E HN 0.267 nan 8.360 nan 0.000 0.554 1209 R N 0.000 120.481 120.500 -0.032 0.000 2.786 1209 R HA 0.000 4.340 4.340 0.001 0.000 0.208 1209 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 1209 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 1209 R HN 0.000 nan 8.270 nan 0.000 0.535