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 2qzd_1_A DATA FIRST_RESID 1190 DATA SEQUENCE EIYcPAPPQI DNGIIQGERD HYGYRQSVTY AcNKGFTMIG EHSIYcTVNN DATA SEQUENCE DEGEWSGPPP EcRGC 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 1190 E HA 0.000 nan 4.350 nan 0.000 0.291 1190 E C 0.000 176.299 176.600 -0.501 0.000 1.382 1190 E CA 0.000 56.214 56.400 -0.310 0.000 0.976 1190 E CB 0.000 29.492 29.700 -0.346 0.000 0.812 1191 I N 4.196 124.557 120.570 -0.349 0.000 2.441 1191 I HA 0.189 4.359 4.170 -0.000 0.000 0.287 1191 I C -0.632 175.296 176.117 -0.314 0.000 1.049 1191 I CA -0.080 61.049 61.300 -0.285 0.000 1.381 1191 I CB 0.293 38.200 38.000 -0.154 0.000 1.409 1191 I HN 0.363 nan 8.210 nan 0.000 0.523 1192 Y N 4.591 124.878 120.300 -0.021 0.000 2.409 1192 Y HA 0.361 4.911 4.550 -0.000 0.000 0.339 1192 Y C 0.348 176.199 175.900 -0.082 0.000 1.033 1192 Y CA -0.919 57.161 58.100 -0.033 0.000 1.094 1192 Y CB 1.336 39.755 38.460 -0.068 0.000 1.210 1192 Y HN 0.495 nan 8.280 nan 0.000 0.456 1193 c N 5.403 124.029 118.600 0.043 0.000 2.595 1193 c HA 0.365 4.935 4.570 -0.000 0.000 0.384 1193 c C -1.666 172.447 174.090 0.037 0.000 1.289 1193 c CA -1.048 55.170 56.329 -0.184 0.000 2.372 1193 c CB 0.010 42.039 42.510 -0.801 0.000 2.593 1193 c HN 0.592 nan 8.230 nan 0.000 0.639 1194 P HA 0.192 nan 4.420 nan 0.000 0.270 1194 P C -0.752 176.796 177.300 0.415 0.000 1.223 1194 P CA 0.055 63.277 63.100 0.204 0.000 0.785 1194 P CB 0.306 32.125 31.700 0.198 0.000 0.923 1195 A N 3.499 126.484 122.820 0.275 0.000 2.565 1195 A HA 0.215 4.535 4.320 -0.000 0.000 0.237 1195 A C -1.713 176.016 177.584 0.241 0.000 1.053 1195 A CA -0.682 51.517 52.037 0.271 0.000 0.755 1195 A CB -1.499 17.585 19.000 0.141 0.000 0.980 1195 A HN 0.441 nan 8.150 nan 0.000 0.506 1196 P HA 0.206 nan 4.420 nan 0.000 0.269 1196 P C -2.619 174.550 177.300 -0.219 0.000 1.209 1196 P CA -0.988 61.835 63.100 -0.463 0.000 0.776 1196 P CB -0.118 31.121 31.700 -0.769 0.000 0.876 1197 P HA 0.144 nan 4.420 nan 0.000 0.275 1197 P C -0.330 176.966 177.300 -0.007 0.000 1.228 1197 P CA -0.047 62.998 63.100 -0.092 0.000 0.786 1197 P CB 0.686 32.315 31.700 -0.118 0.000 0.927 1198 Q N 1.483 121.278 119.800 -0.007 0.000 2.221 1198 Q HA 0.538 4.878 4.340 -0.000 0.000 0.242 1198 Q C 0.388 176.367 176.000 -0.034 0.000 0.940 1198 Q CA -0.571 55.246 55.803 0.022 0.000 0.896 1198 Q CB 1.431 30.167 28.738 -0.004 0.000 1.226 1198 Q HN 0.540 nan 8.270 nan 0.000 0.463 1199 I N -2.370 118.175 120.570 -0.041 0.000 2.785 1199 I HA 0.464 4.634 4.170 -0.000 0.000 0.302 1199 I C -0.755 175.290 176.117 -0.120 0.000 1.069 1199 I CA -1.215 60.011 61.300 -0.123 0.000 1.045 1199 I CB 2.112 39.979 38.000 -0.222 0.000 1.236 1199 I HN 0.165 nan 8.210 nan 0.000 0.429 1200 D N 4.073 124.388 120.400 -0.142 0.000 2.425 1200 D HA 0.097 4.737 4.640 -0.000 0.000 0.247 1200 D C 0.175 176.310 176.300 -0.276 0.000 1.147 1200 D CA 0.678 54.576 54.000 -0.170 0.000 0.879 1200 D CB 0.308 41.022 40.800 -0.143 0.000 1.179 1200 D HN 0.669 nan 8.370 nan 0.000 0.456 1201 N N 0.834 119.326 118.700 -0.346 0.000 2.725 1201 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 1201 N C 0.157 175.414 175.510 -0.421 0.000 1.103 1201 N CA 1.334 54.021 53.050 -0.605 0.000 0.707 1201 N CB -1.051 36.607 38.487 -1.382 0.000 1.043 1201 N HN 0.638 nan 8.380 nan 0.000 0.553 1202 G N -0.683 107.990 108.800 -0.213 0.000 2.660 1202 G HA2 0.749 4.709 3.960 -0.000 0.000 0.290 1202 G HA3 0.749 4.709 3.960 -0.000 0.000 0.290 1202 G C -0.627 174.258 174.900 -0.025 0.000 1.432 1202 G CA -0.515 44.527 45.100 -0.097 0.000 0.807 1202 G HN 0.282 nan 8.290 nan 0.000 0.485 1203 I N -2.527 118.062 120.570 0.032 0.000 3.264 1203 I HA 0.739 4.909 4.170 -0.000 0.000 0.315 1203 I C -1.164 174.977 176.117 0.039 0.000 1.154 1203 I CA -1.619 59.701 61.300 0.033 0.000 0.962 1203 I CB 2.413 40.415 38.000 0.004 0.000 1.265 1203 I HN 0.370 nan 8.210 nan 0.000 0.463 1204 I N 2.124 122.659 120.570 -0.058 0.000 2.331 1204 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 1204 I C -0.054 175.995 176.117 -0.114 0.000 0.998 1204 I CA -0.332 60.832 61.300 -0.228 0.000 1.267 1204 I CB 1.442 39.277 38.000 -0.275 0.000 1.386 1204 I HN 0.568 nan 8.210 nan 0.000 0.476 1205 Q N 5.279 125.016 119.800 -0.104 0.000 2.325 1205 Q HA 0.226 4.566 4.340 -0.000 0.000 0.256 1205 Q C 0.776 176.765 176.000 -0.018 0.000 1.142 1205 Q CA 0.073 55.856 55.803 -0.033 0.000 0.902 1205 Q CB 0.681 29.417 28.738 -0.003 0.000 1.350 1205 Q HN 0.975 nan 8.270 nan 0.000 0.449 1206 G N 2.976 111.774 108.800 -0.003 0.000 2.324 1206 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.292 1206 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.292 1206 G C -0.128 174.795 174.900 0.038 0.000 1.079 1206 G CA 0.246 45.354 45.100 0.013 0.000 1.026 1206 G HN 0.688 nan 8.290 nan 0.000 0.506 1207 E N -0.348 119.876 120.200 0.041 0.000 2.502 1207 E HA 0.289 4.639 4.350 -0.000 0.000 0.261 1207 E C 1.056 177.702 176.600 0.077 0.000 0.974 1207 E CA 0.035 56.503 56.400 0.112 0.000 0.936 1207 E CB 0.387 30.133 29.700 0.077 0.000 0.926 1207 E HN 0.551 nan 8.360 nan 0.000 0.459 1208 R N 2.635 123.165 120.500 0.050 0.000 2.607 1208 R HA 0.108 4.448 4.340 -0.000 0.000 0.261 1208 R C 0.501 176.699 176.300 -0.169 0.000 1.051 1208 R CA -0.514 55.464 56.100 -0.204 0.000 1.110 1208 R CB 0.608 30.586 30.300 -0.536 0.000 1.158 1208 R HN 0.563 nan 8.270 nan 0.000 0.543 1209 D N -0.327 119.991 120.400 -0.136 0.000 2.162 1209 D HA -0.045 4.595 4.640 -0.000 0.000 0.203 1209 D C -0.354 176.042 176.300 0.160 0.000 0.967 1209 D CA 1.360 55.368 54.000 0.013 0.000 0.840 1209 D CB 0.383 41.159 40.800 -0.041 0.000 0.972 1209 D HN 0.386 nan 8.370 nan 0.000 0.482 1210 H N -1.622 117.233 119.070 -0.358 0.000 2.806 1210 H HA 0.264 4.820 4.556 0.000 0.000 0.367 1210 H C -1.106 174.011 175.328 -0.352 0.000 1.136 1210 H CA -0.820 55.008 56.048 -0.367 0.000 1.178 1210 H CB 1.511 30.881 29.762 -0.653 0.000 1.718 1210 H HN -0.077 nan 8.280 nan 0.000 0.540 1211 Y N 0.503 120.946 120.300 0.238 0.000 2.350 1211 Y HA 0.420 4.970 4.550 0.000 0.000 0.338 1211 Y C 0.634 176.690 175.900 0.260 0.000 0.961 1211 Y CA -0.634 57.625 58.100 0.265 0.000 1.100 1211 Y CB 2.125 40.790 38.460 0.341 0.000 1.179 1211 Y HN 0.738 nan 8.280 nan 0.000 0.454 1212 G N 0.805 109.817 108.800 0.353 0.000 2.601 1212 G HA2 0.226 4.186 3.960 -0.000 0.000 0.317 1212 G HA3 0.226 4.186 3.960 -0.000 0.000 0.317 1212 G C -1.549 173.454 174.900 0.172 0.000 1.246 1212 G CA -0.783 44.454 45.100 0.228 0.000 1.012 1212 G HN 0.554 nan 8.290 nan 0.000 0.494 1213 Y N 0.916 121.220 120.300 0.007 0.000 2.916 1213 Y HA -0.002 4.548 4.550 -0.000 0.000 0.344 1213 Y C 1.557 177.495 175.900 0.063 0.000 1.282 1213 Y CA 0.683 58.788 58.100 0.008 0.000 1.604 1213 Y CB 0.278 38.731 38.460 -0.011 0.000 1.207 1213 Y HN 0.660 nan 8.280 nan 0.000 0.561 1214 R N 1.322 121.601 120.500 -0.369 0.000 3.884 1214 R HA -0.267 4.073 4.340 -0.000 0.000 0.464 1214 R C -0.186 176.097 176.300 -0.028 0.000 0.963 1214 R CA 1.320 57.222 56.100 -0.330 0.000 1.408 1214 R CB -1.552 28.346 30.300 -0.668 0.000 2.054 1214 R HN 0.888 nan 8.270 nan 0.000 0.522 1215 Q N 0.765 120.620 119.800 0.092 0.000 2.352 1215 Q HA 0.319 4.659 4.340 -0.000 0.000 0.260 1215 Q C 0.474 176.679 176.000 0.342 0.000 0.976 1215 Q CA 0.543 56.483 55.803 0.230 0.000 0.881 1215 Q CB 1.254 30.197 28.738 0.341 0.000 1.235 1215 Q HN 0.262 nan 8.270 nan 0.000 0.419 1216 S N 0.978 116.868 115.700 0.316 0.000 2.566 1216 S HA 0.638 5.108 4.470 -0.000 0.000 0.298 1216 S C -0.998 173.694 174.600 0.153 0.000 1.083 1216 S CA -0.845 57.527 58.200 0.286 0.000 0.978 1216 S CB 1.892 65.222 63.200 0.216 0.000 1.073 1216 S HN 0.471 nan 8.310 nan 0.000 0.491 1217 V N 2.200 122.084 119.914 -0.050 0.000 2.487 1217 V HA 0.779 4.899 4.120 -0.000 0.000 0.298 1217 V C -0.671 175.254 176.094 -0.281 0.000 1.028 1217 V CA -0.109 62.013 62.300 -0.296 0.000 0.860 1217 V CB 1.357 32.719 31.823 -0.767 0.000 0.991 1217 V HN 0.982 nan 8.190 nan 0.000 0.427 1218 T N 6.855 121.274 114.554 -0.225 0.000 2.795 1218 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 1218 T C -0.892 173.679 174.700 -0.216 0.000 0.980 1218 T CA 0.101 62.148 62.100 -0.090 0.000 1.012 1218 T CB 0.909 69.793 68.868 0.027 0.000 0.936 1218 T HN 0.670 nan 8.240 nan 0.000 0.457 1219 Y N 0.907 121.247 120.300 0.066 0.000 2.453 1219 Y HA 0.647 5.197 4.550 0.000 0.000 0.326 1219 Y C 0.381 176.267 175.900 -0.023 0.000 1.186 1219 Y CA -0.923 57.163 58.100 -0.025 0.000 1.200 1219 Y CB 1.454 39.851 38.460 -0.105 0.000 1.247 1219 Y HN 0.776 nan 8.280 nan 0.000 0.482 1220 A N 0.859 123.753 122.820 0.124 0.000 2.459 1220 A HA 0.603 4.923 4.320 -0.000 0.000 0.296 1220 A C -1.408 176.192 177.584 0.026 0.000 1.039 1220 A CA -0.686 51.385 52.037 0.057 0.000 0.698 1220 A CB 0.293 19.350 19.000 0.094 0.000 1.261 1220 A HN 0.805 nan 8.150 nan 0.000 0.405 1221 c N 1.997 120.599 118.600 0.003 0.000 2.466 1221 c HA 0.417 4.987 4.570 -0.000 0.000 0.379 1221 c C 0.697 174.822 174.090 0.058 0.000 1.251 1221 c CA -0.645 55.693 56.329 0.015 0.000 2.263 1221 c CB 0.177 42.716 42.510 0.048 0.000 2.511 1221 c HN 0.876 nan 8.230 nan 0.000 0.573 1222 N N 1.800 120.529 118.700 0.048 0.000 2.482 1222 N HA 0.079 4.819 4.740 -0.000 0.000 0.260 1222 N C 0.007 175.674 175.510 0.261 0.000 1.236 1222 N CA -0.036 53.080 53.050 0.110 0.000 0.938 1222 N CB 0.402 38.907 38.487 0.030 0.000 1.128 1222 N HN 0.573 nan 8.380 nan 0.000 0.448 1223 K N 0.648 121.155 120.400 0.179 0.000 2.473 1223 K HA -0.034 4.286 4.320 -0.000 0.000 0.277 1223 K C 0.711 177.398 176.600 0.145 0.000 1.052 1223 K CA 1.054 57.421 56.287 0.134 0.000 1.114 1223 K CB -0.332 32.217 32.500 0.082 0.000 0.869 1223 K HN 0.805 nan 8.250 nan 0.000 0.481 1224 G N 3.567 112.382 108.800 0.024 0.000 2.176 1224 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 1224 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 1224 G C -0.410 174.207 174.900 -0.471 0.000 0.986 1224 G CA -0.267 44.711 45.100 -0.203 0.000 0.643 1224 G HN 0.512 nan 8.290 nan 0.000 0.522 1225 F N 0.986 120.928 119.950 -0.012 0.000 2.532 1225 F HA 0.679 5.206 4.527 -0.000 0.000 0.321 1225 F C 0.459 176.245 175.800 -0.024 0.000 1.089 1225 F CA -0.609 57.380 58.000 -0.020 0.000 0.926 1225 F CB 2.361 41.347 39.000 -0.024 0.000 1.168 1225 F HN -0.068 nan 8.300 nan 0.000 0.459 1226 T N 3.664 118.296 114.554 0.129 0.000 2.771 1226 T HA 0.361 4.711 4.350 -0.000 0.000 0.281 1226 T C -0.237 174.488 174.700 0.042 0.000 0.982 1226 T CA -0.590 61.544 62.100 0.056 0.000 0.978 1226 T CB 1.052 69.931 68.868 0.018 0.000 0.930 1226 T HN 0.617 nan 8.240 nan 0.000 0.447 1227 M N 5.218 124.819 119.600 0.003 0.000 2.200 1227 M HA 0.424 4.904 4.480 -0.000 0.000 0.355 1227 M C -1.264 175.012 176.300 -0.040 0.000 1.283 1227 M CA 0.218 55.489 55.300 -0.047 0.000 1.124 1227 M CB -0.010 32.519 32.600 -0.119 0.000 1.625 1227 M HN 0.547 nan 8.290 nan 0.000 0.463 1228 I N 5.951 126.492 120.570 -0.049 0.000 2.448 1228 I HA 0.708 4.878 4.170 -0.000 0.000 0.281 1228 I C 0.211 176.294 176.117 -0.056 0.000 1.027 1228 I CA -0.507 60.770 61.300 -0.038 0.000 1.111 1228 I CB 1.016 39.001 38.000 -0.026 0.000 1.236 1228 I HN 1.028 nan 8.210 nan 0.000 0.452 1229 G N 5.175 113.948 108.800 -0.044 0.000 2.315 1229 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.296 1229 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.296 1229 G C -1.232 173.655 174.900 -0.022 0.000 1.289 1229 G CA -0.926 44.148 45.100 -0.044 0.000 0.996 1229 G HN 0.415 nan 8.290 nan 0.000 0.487 1230 E N 0.050 120.246 120.200 -0.007 0.000 2.360 1230 E HA 0.140 4.490 4.350 -0.000 0.000 0.269 1230 E C 0.761 177.412 176.600 0.085 0.000 1.022 1230 E CA -0.570 55.863 56.400 0.055 0.000 0.887 1230 E CB 0.998 30.741 29.700 0.072 0.000 0.990 1230 E HN 0.567 nan 8.360 nan 0.000 0.426 1231 H N 1.379 120.490 119.070 0.068 0.000 2.521 1231 H HA -0.048 4.508 4.556 -0.000 0.000 0.286 1231 H C 0.183 175.600 175.328 0.148 0.000 1.034 1231 H CA 0.875 56.979 56.048 0.094 0.000 1.278 1231 H CB 0.535 30.337 29.762 0.067 0.000 1.386 1231 H HN 0.458 nan 8.280 nan 0.000 0.567 1232 S N -0.540 115.335 115.700 0.292 0.000 2.552 1232 S HA 0.498 4.968 4.470 -0.000 0.000 0.272 1232 S C -0.637 174.095 174.600 0.220 0.000 1.150 1232 S CA -0.967 57.381 58.200 0.246 0.000 0.849 1232 S CB 1.743 65.046 63.200 0.171 0.000 1.113 1232 S HN 0.259 nan 8.310 nan 0.000 0.458 1233 I N -0.585 120.096 120.570 0.186 0.000 2.892 1233 I HA 0.906 5.076 4.170 -0.000 0.000 0.306 1233 I C -1.272 175.042 176.117 0.329 0.000 1.078 1233 I CA -1.453 59.962 61.300 0.192 0.000 1.032 1233 I CB 1.927 39.983 38.000 0.094 0.000 1.229 1233 I HN 0.914 nan 8.210 nan 0.000 0.435 1234 Y N 2.190 122.683 120.300 0.321 0.000 2.570 1234 Y HA 0.670 5.220 4.550 -0.000 0.000 0.345 1234 Y C -0.522 175.531 175.900 0.254 0.000 1.014 1234 Y CA -1.736 56.551 58.100 0.311 0.000 1.063 1234 Y CB 0.860 39.388 38.460 0.113 0.000 1.272 1234 Y HN 0.822 nan 8.280 nan 0.000 0.477 1235 c N 3.798 122.439 118.600 0.069 0.000 2.555 1235 c HA 0.536 5.106 4.570 -0.000 0.000 0.385 1235 c C 0.632 174.688 174.090 -0.058 0.000 1.296 1235 c CA 0.313 56.419 56.329 -0.371 0.000 1.757 1235 c CB -1.641 40.606 42.510 -0.438 0.000 2.445 1235 c HN 0.935 nan 8.230 nan 0.000 0.571 1236 T N 3.958 118.440 114.554 -0.121 0.000 2.837 1236 T HA 0.606 4.956 4.350 -0.000 0.000 0.285 1236 T C -0.640 174.105 174.700 0.076 0.000 0.984 1236 T CA -0.606 61.541 62.100 0.080 0.000 1.049 1236 T CB 1.202 70.074 68.868 0.006 0.000 0.947 1236 T HN 0.519 nan 8.240 nan 0.000 0.472 1237 V N 4.312 124.340 119.914 0.189 0.000 2.350 1237 V HA 0.502 4.622 4.120 -0.000 0.000 0.285 1237 V C -0.560 175.490 176.094 -0.073 0.000 1.014 1237 V CA -0.821 61.474 62.300 -0.009 0.000 0.831 1237 V CB 0.914 32.664 31.823 -0.121 0.000 1.000 1237 V HN 1.000 nan 8.190 nan 0.000 0.433 1238 N N 3.460 122.125 118.700 -0.059 0.000 2.225 1238 N HA 0.459 5.199 4.740 -0.000 0.000 0.298 1238 N C -0.083 175.394 175.510 -0.055 0.000 1.076 1238 N CA -0.806 52.212 53.050 -0.053 0.000 0.792 1238 N CB 1.293 39.766 38.487 -0.023 0.000 1.498 1238 N HN 0.526 nan 8.380 nan 0.000 0.474 1239 N N 2.161 120.827 118.700 -0.055 0.000 2.708 1239 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 1239 N C -0.937 174.540 175.510 -0.054 0.000 1.017 1239 N CA 1.121 54.142 53.050 -0.049 0.000 0.742 1239 N CB -0.701 37.766 38.487 -0.033 0.000 0.943 1239 N HN 0.766 nan 8.380 nan 0.000 0.539 1240 D N -1.736 118.621 120.400 -0.072 0.000 3.079 1240 D HA -0.204 4.436 4.640 -0.000 0.000 0.214 1240 D C 0.100 176.361 176.300 -0.065 0.000 1.145 1240 D CA 1.505 55.461 54.000 -0.074 0.000 0.958 1240 D CB -0.963 39.801 40.800 -0.060 0.000 1.117 1240 D HN 0.778 nan 8.370 nan 0.000 0.416 1241 E N -0.272 119.892 120.200 -0.061 0.000 2.199 1241 E HA 0.574 4.924 4.350 -0.000 0.000 0.269 1241 E C 0.342 176.901 176.600 -0.069 0.000 0.899 1241 E CA -0.633 55.735 56.400 -0.054 0.000 0.772 1241 E CB 1.311 30.988 29.700 -0.038 0.000 1.155 1241 E HN 0.115 nan 8.360 nan 0.000 0.408 1242 G N 2.586 111.338 108.800 -0.079 0.000 2.476 1242 G HA2 0.375 4.335 3.960 -0.000 0.000 0.269 1242 G HA3 0.375 4.335 3.960 -0.000 0.000 0.269 1242 G C -0.831 173.970 174.900 -0.165 0.000 1.195 1242 G CA -0.094 44.927 45.100 -0.131 0.000 0.843 1242 G HN 0.515 nan 8.290 nan 0.000 0.545 1243 E N 0.748 120.801 120.200 -0.246 0.000 2.388 1243 E HA 0.113 4.463 4.350 -0.000 0.000 0.289 1243 E C -1.337 175.085 176.600 -0.296 0.000 0.944 1243 E CA -0.786 55.485 56.400 -0.215 0.000 0.792 1243 E CB 1.364 31.015 29.700 -0.082 0.000 1.239 1243 E HN 0.497 nan 8.360 nan 0.000 0.412 1244 W N 2.486 123.752 121.300 -0.056 0.000 2.158 1244 W HA 0.008 4.668 4.660 -0.000 0.000 0.339 1244 W C 1.990 178.393 176.519 -0.193 0.000 1.294 1244 W CA 0.517 57.790 57.345 -0.119 0.000 1.231 1244 W CB 0.908 30.314 29.460 -0.090 0.000 1.143 1244 W HN 0.653 nan 8.180 nan 0.000 0.571 1245 S N 1.591 117.219 115.700 -0.121 0.000 2.400 1245 S HA 0.093 4.563 4.470 -0.000 0.000 0.232 1245 S C 0.812 175.341 174.600 -0.119 0.000 1.025 1245 S CA 0.883 58.869 58.200 -0.357 0.000 0.993 1245 S CB -0.388 62.191 63.200 -1.036 0.000 0.808 1245 S HN 0.770 nan 8.310 nan 0.000 0.478 1246 G N 0.495 109.283 108.800 -0.022 0.000 2.488 1246 G HA2 0.522 4.482 3.960 -0.000 0.000 0.301 1246 G HA3 0.522 4.482 3.960 -0.000 0.000 0.301 1246 G C -3.418 171.481 174.900 -0.002 0.000 1.339 1246 G CA -0.823 44.275 45.100 -0.004 0.000 0.803 1246 G HN 0.160 nan 8.290 nan 0.000 0.482 1247 P HA 0.337 nan 4.420 nan 0.000 0.272 1247 P C -2.524 174.688 177.300 -0.148 0.000 1.230 1247 P CA -0.843 62.210 63.100 -0.079 0.000 0.788 1247 P CB 0.599 32.255 31.700 -0.074 0.000 0.949 1248 P HA 0.263 nan 4.420 nan 0.000 0.276 1248 P C -2.268 174.770 177.300 -0.437 0.000 1.244 1248 P CA -1.551 61.231 63.100 -0.529 0.000 0.801 1248 P CB -0.788 30.438 31.700 -0.790 0.000 1.006 1249 P HA 0.098 nan 4.420 nan 0.000 0.274 1249 P C -0.389 176.744 177.300 -0.279 0.000 1.264 1249 P CA 0.149 63.073 63.100 -0.293 0.000 0.795 1249 P CB 0.786 32.335 31.700 -0.251 0.000 1.064 1250 E N -0.848 119.247 120.200 -0.175 0.000 2.277 1250 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 1250 E C -1.508 175.036 176.600 -0.093 0.000 0.901 1250 E CA -0.767 55.551 56.400 -0.136 0.000 0.782 1250 E CB 1.431 31.076 29.700 -0.092 0.000 1.228 1250 E HN 0.337 nan 8.360 nan 0.000 0.424 1251 c N 3.974 122.528 118.600 -0.076 0.000 2.294 1251 c HA 0.460 5.030 4.570 -0.000 0.000 0.319 1251 c C 0.049 174.217 174.090 0.129 0.000 1.164 1251 c CA -0.648 55.680 56.329 -0.003 0.000 1.497 1251 c CB -0.498 41.948 42.510 -0.106 0.000 2.061 1251 c HN 0.606 nan 8.230 nan 0.000 0.438 1252 R N 2.058 122.662 120.500 0.173 0.000 2.407 1252 R HA 0.640 4.980 4.340 -0.000 0.000 0.303 1252 R C 0.301 176.735 176.300 0.222 0.000 0.981 1252 R CA -0.038 56.179 56.100 0.194 0.000 0.905 1252 R CB 1.017 31.360 30.300 0.072 0.000 1.099 1252 R HN 0.824 nan 8.270 nan 0.000 0.459 1253 G N 1.695 110.591 108.800 0.160 0.000 2.521 1253 G HA2 0.469 4.429 3.960 -0.000 0.000 0.323 1253 G HA3 0.469 4.429 3.960 -0.000 0.000 0.323 1253 G C -0.474 174.358 174.900 -0.113 0.000 1.211 1253 G CA -0.507 44.446 45.100 -0.246 0.000 0.979 1253 G HN 1.005 nan 8.290 nan 0.000 0.490 1254 C N 0.000 119.214 119.300 -0.143 0.000 0.000 1254 C HA 0.000 4.460 4.460 -0.000 0.000 0.000 1254 C CA 0.000 58.895 59.018 -0.205 0.000 0.000 1254 C CB 0.000 27.606 27.740 -0.224 0.000 0.000 1254 C HN 0.000 nan 8.230 nan 0.000 0.000