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 1bos_1_B DATA FIRST_RESID 1201 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 1201 T HA 0.000 nan 4.350 nan 0.000 0.000 1201 T C 0.000 174.689 174.700 -0.018 0.000 0.000 1201 T CA 0.000 62.093 62.100 -0.011 0.000 0.000 1201 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 1202 P HA 0.318 nan 4.420 nan 0.000 0.271 1202 P C -0.679 176.598 177.300 -0.038 0.000 1.218 1202 P CA -0.241 62.845 63.100 -0.024 0.000 0.780 1202 P CB 0.555 32.245 31.700 -0.017 0.000 0.901 1203 D N 0.582 120.956 120.400 -0.043 0.000 2.423 1203 D HA 0.003 4.643 4.640 -0.000 0.000 0.238 1203 D C 0.926 177.187 176.300 -0.065 0.000 1.142 1203 D CA -0.084 53.880 54.000 -0.061 0.000 0.884 1203 D CB 0.566 41.332 40.800 -0.056 0.000 1.199 1203 D HN 0.399 nan 8.370 nan 0.000 0.438 1204 c N 1.590 120.136 118.600 -0.090 0.000 2.485 1204 c HA 0.375 4.945 4.570 -0.000 0.000 0.445 1204 c C -0.254 173.777 174.090 -0.100 0.000 1.404 1204 c CA 0.347 56.621 56.329 -0.091 0.000 2.577 1204 c CB 0.036 42.477 42.510 -0.114 0.000 2.780 1204 c HN 0.501 nan 8.230 nan 0.000 0.574 1205 V N 0.006 119.842 119.914 -0.131 0.000 3.087 1205 V HA 0.713 4.833 4.120 -0.000 0.000 0.306 1205 V C -0.891 175.122 176.094 -0.134 0.000 1.187 1205 V CA -0.149 62.078 62.300 -0.123 0.000 0.999 1205 V CB 1.141 32.880 31.823 -0.140 0.000 1.049 1205 V HN 0.297 nan 8.190 nan 0.000 0.431 1206 T N 1.513 116.004 114.554 -0.106 0.000 2.886 1206 T HA 0.955 5.304 4.350 -0.000 0.000 0.292 1206 T C 0.098 174.748 174.700 -0.083 0.000 1.012 1206 T CA 0.098 62.138 62.100 -0.099 0.000 0.982 1206 T CB 1.514 70.337 68.868 -0.075 0.000 1.018 1206 T HN 1.764 nan 8.240 nan 0.000 0.451 1207 G N 1.847 110.598 108.800 -0.081 0.000 2.317 1207 G HA2 0.392 4.352 3.960 -0.000 0.000 0.293 1207 G HA3 0.392 4.352 3.960 -0.000 0.000 0.293 1207 G C -1.888 172.980 174.900 -0.052 0.000 1.287 1207 G CA -0.949 44.115 45.100 -0.060 0.000 0.850 1207 G HN 0.604 nan 8.290 nan 0.000 0.515 1208 K N -0.385 119.994 120.400 -0.036 0.000 2.098 1208 K HA 0.557 4.877 4.320 -0.000 0.000 0.257 1208 K C -0.134 176.446 176.600 -0.034 0.000 0.999 1208 K CA -0.626 55.650 56.287 -0.018 0.000 0.924 1208 K CB 2.224 34.723 32.500 -0.002 0.000 1.028 1208 K HN 0.222 nan 8.250 nan 0.000 0.466 1209 V N 2.800 122.704 119.914 -0.015 0.000 2.470 1209 V HA -0.038 4.082 4.120 -0.000 0.000 0.276 1209 V C 1.615 177.691 176.094 -0.030 0.000 1.040 1209 V CA 0.411 62.691 62.300 -0.035 0.000 1.008 1209 V CB 0.731 32.566 31.823 0.020 0.000 0.990 1209 V HN 0.851 nan 8.190 nan 0.000 0.477 1210 E N 4.197 124.344 120.200 -0.088 0.000 2.051 1210 E HA -0.031 4.319 4.350 -0.000 0.000 0.189 1210 E C -0.181 176.465 176.600 0.077 0.000 0.979 1210 E CA 1.029 57.414 56.400 -0.024 0.000 0.803 1210 E CB 0.381 30.042 29.700 -0.064 0.000 0.761 1210 E HN 0.813 nan 8.360 nan 0.000 0.451 1211 Y N -1.822 118.478 120.300 -0.000 0.000 2.638 1211 Y HA 0.487 5.037 4.550 -0.000 0.000 0.335 1211 Y C -0.771 175.110 175.900 -0.033 0.000 1.155 1211 Y CA -1.146 56.950 58.100 -0.007 0.000 1.046 1211 Y CB 0.973 39.424 38.460 -0.016 0.000 1.303 1211 Y HN -0.175 nan 8.280 nan 0.000 0.460 1212 T N -0.501 114.146 114.554 0.155 0.000 2.924 1212 T HA 0.691 5.041 4.350 -0.000 0.000 0.291 1212 T C -1.304 173.344 174.700 -0.088 0.000 1.045 1212 T CA -0.998 61.052 62.100 -0.084 0.000 1.015 1212 T CB 2.362 71.172 68.868 -0.097 0.000 1.103 1212 T HN 0.917 nan 8.240 nan 0.000 0.496 1213 K N 0.981 121.174 120.400 -0.345 0.000 2.513 1213 K HA 0.396 4.716 4.320 -0.000 0.000 0.251 1213 K C -1.992 174.460 176.600 -0.245 0.000 0.939 1213 K CA -0.892 55.297 56.287 -0.163 0.000 0.793 1213 K CB 2.213 34.703 32.500 -0.017 0.000 1.241 1213 K HN 0.762 nan 8.250 nan 0.000 0.431 1214 Y N 3.680 123.934 120.300 -0.077 0.000 2.327 1214 Y HA 0.305 4.855 4.550 -0.000 0.000 0.336 1214 Y C -0.393 175.531 175.900 0.039 0.000 1.035 1214 Y CA -0.067 58.086 58.100 0.089 0.000 1.165 1214 Y CB 0.840 39.383 38.460 0.140 0.000 1.181 1214 Y HN 0.596 nan 8.280 nan 0.000 0.494 1215 N N 3.664 122.233 118.700 -0.218 0.000 2.472 1215 N HA 0.053 4.793 4.740 -0.000 0.000 0.289 1215 N C 0.274 175.766 175.510 -0.029 0.000 1.156 1215 N CA -0.374 52.624 53.050 -0.088 0.000 0.940 1215 N CB 1.323 39.742 38.487 -0.113 0.000 1.200 1215 N HN 0.798 nan 8.380 nan 0.000 0.511 1216 D N -0.267 120.145 120.400 0.022 0.000 2.265 1216 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 1216 D C 0.196 176.527 176.300 0.052 0.000 0.977 1216 D CA 1.121 55.154 54.000 0.056 0.000 0.871 1216 D CB 0.137 40.958 40.800 0.034 0.000 0.925 1216 D HN 0.553 nan 8.370 nan 0.000 0.485 1217 D N -1.212 119.195 120.400 0.012 0.000 2.427 1217 D HA 0.013 4.652 4.640 -0.000 0.000 0.224 1217 D C -0.115 176.225 176.300 0.067 0.000 1.157 1217 D CA -0.083 53.942 54.000 0.042 0.000 0.828 1217 D CB -0.157 40.653 40.800 0.017 0.000 0.974 1217 D HN 0.043 nan 8.370 nan 0.000 0.498 1218 D N 0.108 120.491 120.400 -0.028 0.000 3.059 1218 D HA -0.165 4.475 4.640 -0.000 0.000 0.220 1218 D C 0.217 176.424 176.300 -0.154 0.000 1.169 1218 D CA 1.463 55.358 54.000 -0.175 0.000 0.902 1218 D CB -2.006 38.876 40.800 0.137 0.000 1.116 1218 D HN 0.584 nan 8.370 nan 0.000 0.417 1219 T N -2.474 112.030 114.554 -0.083 0.000 2.824 1219 T HA 0.585 4.935 4.350 -0.000 0.000 0.277 1219 T C -0.098 174.596 174.700 -0.011 0.000 0.975 1219 T CA -0.755 61.380 62.100 0.058 0.000 0.966 1219 T CB 1.830 70.795 68.868 0.162 0.000 1.054 1219 T HN 0.042 nan 8.240 nan 0.000 0.533 1220 F N 0.231 120.149 119.950 -0.053 0.000 2.539 1220 F HA 0.531 5.058 4.527 -0.000 0.000 0.318 1220 F C -0.296 175.569 175.800 0.108 0.000 1.135 1220 F CA -0.513 57.465 58.000 -0.037 0.000 0.915 1220 F CB 2.109 41.097 39.000 -0.019 0.000 1.176 1220 F HN 0.738 nan 8.300 nan 0.000 0.440 1221 T N 4.911 119.348 114.554 -0.195 0.000 2.902 1221 T HA 0.681 5.031 4.350 -0.000 0.000 0.283 1221 T C -1.293 173.324 174.700 -0.139 0.000 1.009 1221 T CA -0.554 61.535 62.100 -0.018 0.000 1.051 1221 T CB 1.817 70.701 68.868 0.026 0.000 0.999 1221 T HN 0.430 nan 8.240 nan 0.000 0.474 1222 V N 2.401 122.312 119.914 -0.004 0.000 2.841 1222 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 1222 V C -1.176 174.772 176.094 -0.243 0.000 1.090 1222 V CA -0.908 61.333 62.300 -0.098 0.000 0.930 1222 V CB 2.311 34.181 31.823 0.078 0.000 1.014 1222 V HN 0.791 nan 8.190 nan 0.000 0.425 1223 K N 4.317 124.429 120.400 -0.479 0.000 2.394 1223 K HA 0.770 5.090 4.320 -0.000 0.000 0.260 1223 K C -1.860 174.541 176.600 -0.332 0.000 0.967 1223 K CA -0.298 55.683 56.287 -0.511 0.000 0.855 1223 K CB 1.729 33.621 32.500 -1.012 0.000 1.101 1223 K HN 0.416 nan 8.250 nan 0.000 0.433 1224 V N 4.504 124.279 119.914 -0.231 0.000 2.638 1224 V HA 0.710 4.829 4.120 -0.000 0.000 0.306 1224 V C 0.710 176.720 176.094 -0.140 0.000 1.052 1224 V CA 0.144 62.338 62.300 -0.177 0.000 0.885 1224 V CB 0.944 32.649 31.823 -0.197 0.000 0.999 1224 V HN 1.066 nan 8.190 nan 0.000 0.424 1225 G N 4.536 113.275 108.800 -0.102 0.000 2.561 1225 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.289 1225 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.289 1225 G C 0.400 175.262 174.900 -0.064 0.000 1.169 1225 G CA 0.602 45.657 45.100 -0.075 0.000 0.980 1225 G HN 1.014 nan 8.290 nan 0.000 0.550 1226 D N 0.571 120.939 120.400 -0.053 0.000 2.431 1226 D HA 0.222 4.862 4.640 -0.000 0.000 0.213 1226 D C 0.311 176.593 176.300 -0.031 0.000 1.130 1226 D CA 0.253 54.234 54.000 -0.032 0.000 0.834 1226 D CB 0.340 41.130 40.800 -0.017 0.000 0.985 1226 D HN 0.326 nan 8.370 nan 0.000 0.504 1227 K N 0.901 121.266 120.400 -0.058 0.000 2.259 1227 K HA 0.392 4.711 4.320 -0.000 0.000 0.249 1227 K C -0.574 175.982 176.600 -0.073 0.000 0.942 1227 K CA -0.534 55.723 56.287 -0.051 0.000 0.816 1227 K CB 2.625 35.083 32.500 -0.071 0.000 1.155 1227 K HN 0.075 nan 8.250 nan 0.000 0.428 1228 E N 3.266 123.450 120.200 -0.027 0.000 2.145 1228 E HA 0.413 4.762 4.350 -0.000 0.000 0.270 1228 E C -1.040 175.584 176.600 0.041 0.000 0.906 1228 E CA -0.439 55.951 56.400 -0.017 0.000 0.761 1228 E CB 0.805 30.533 29.700 0.046 0.000 1.116 1228 E HN 0.376 nan 8.360 nan 0.000 0.408 1229 L N 3.961 125.224 121.223 0.067 0.000 2.327 1229 L HA 0.637 4.977 4.340 -0.000 0.000 0.258 1229 L C -0.675 176.422 176.870 0.378 0.000 1.024 1229 L CA -1.211 53.740 54.840 0.184 0.000 0.825 1229 L CB 1.387 43.485 42.059 0.064 0.000 1.386 1229 L HN 0.515 nan 8.230 nan 0.000 0.417 1230 F N -1.380 118.711 119.950 0.235 0.000 2.593 1230 F HA 0.861 5.387 4.527 -0.000 0.000 0.320 1230 F C -0.496 175.200 175.800 -0.174 0.000 1.060 1230 F CA -0.709 57.353 58.000 0.103 0.000 0.940 1230 F CB 1.945 40.962 39.000 0.028 0.000 1.268 1230 F HN 0.338 nan 8.300 nan 0.000 0.475 1231 T N 0.925 115.243 114.554 -0.393 0.000 2.907 1231 T HA 0.329 4.679 4.350 -0.000 0.000 0.292 1231 T C -0.070 174.571 174.700 -0.099 0.000 1.043 1231 T CA -0.582 61.101 62.100 -0.695 0.000 1.003 1231 T CB 1.070 69.309 68.868 -1.049 0.000 1.084 1231 T HN 0.887 nan 8.240 nan 0.000 0.483 1232 N N 2.288 120.938 118.700 -0.082 0.000 2.230 1232 N HA 0.064 4.804 4.740 -0.000 0.000 0.202 1232 N C -0.187 175.379 175.510 0.092 0.000 1.119 1232 N CA -0.350 52.766 53.050 0.110 0.000 0.851 1232 N CB 0.190 38.749 38.487 0.120 0.000 0.990 1232 N HN 0.292 nan 8.380 nan 0.000 0.497 1233 R N 0.767 121.273 120.500 0.011 0.000 2.242 1233 R HA 0.084 4.424 4.340 -0.000 0.000 0.334 1233 R C 0.221 176.635 176.300 0.189 0.000 1.071 1233 R CA -0.511 55.611 56.100 0.036 0.000 0.922 1233 R CB -0.098 30.186 30.300 -0.027 0.000 1.023 1233 R HN 0.217 nan 8.270 nan 0.000 0.458 1234 W N 1.837 123.108 121.300 -0.048 0.000 2.374 1234 W HA -0.075 4.585 4.660 -0.000 0.000 0.288 1234 W C 1.312 177.792 176.519 -0.065 0.000 1.218 1234 W CA 0.245 57.561 57.345 -0.049 0.000 1.245 1234 W CB -0.562 28.888 29.460 -0.016 0.000 1.126 1234 W HN 0.503 nan 8.180 nan 0.000 0.545 1235 N N 0.244 119.045 118.700 0.169 0.000 2.258 1235 N HA -0.151 4.589 4.740 -0.000 0.000 0.187 1235 N C 1.731 177.265 175.510 0.040 0.000 1.012 1235 N CA 1.188 54.286 53.050 0.081 0.000 0.870 1235 N CB -0.875 37.648 38.487 0.059 0.000 0.977 1235 N HN 0.206 nan 8.380 nan 0.000 0.434 1236 L N 0.745 121.994 121.223 0.044 0.000 2.478 1236 L HA -0.061 4.279 4.340 -0.000 0.000 0.223 1236 L C 2.119 178.951 176.870 -0.062 0.000 1.140 1236 L CA 0.450 55.327 54.840 0.062 0.000 0.842 1236 L CB -0.147 41.976 42.059 0.107 0.000 0.953 1236 L HN 0.194 nan 8.230 nan 0.000 0.452 1237 Q N -0.327 119.312 119.800 -0.269 0.000 2.020 1237 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 1237 Q C 2.422 178.169 176.000 -0.423 0.000 0.982 1237 Q CA 2.052 57.401 55.803 -0.756 0.000 0.838 1237 Q CB -0.163 28.113 28.738 -0.770 0.000 0.899 1237 Q HN 0.568 nan 8.270 nan 0.000 0.423 1238 S N 0.586 116.163 115.700 -0.204 0.000 2.436 1238 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 1238 S C 2.010 176.574 174.600 -0.060 0.000 1.014 1238 S CA 0.424 58.560 58.200 -0.105 0.000 0.950 1238 S CB -0.393 62.762 63.200 -0.076 0.000 0.784 1238 S HN 0.222 nan 8.310 nan 0.000 0.504 1239 L N 0.735 121.923 121.223 -0.058 0.000 2.017 1239 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 1239 L C 2.611 179.515 176.870 0.056 0.000 1.073 1239 L CA 1.351 56.134 54.840 -0.095 0.000 0.745 1239 L CB -0.746 41.250 42.059 -0.104 0.000 0.894 1239 L HN 0.311 nan 8.230 nan 0.000 0.432 1240 L N -0.760 120.592 121.223 0.215 0.000 2.141 1240 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 1240 L C 2.513 179.548 176.870 0.275 0.000 1.094 1240 L CA 0.574 55.626 54.840 0.353 0.000 0.763 1240 L CB -0.314 42.018 42.059 0.455 0.000 0.908 1240 L HN 0.225 nan 8.230 nan 0.000 0.437 1241 L N -0.852 120.499 121.223 0.213 0.000 2.093 1241 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 1241 L C 2.564 179.504 176.870 0.116 0.000 1.085 1241 L CA 1.535 56.493 54.840 0.197 0.000 0.755 1241 L CB -0.289 41.873 42.059 0.171 0.000 0.904 1241 L HN 0.088 nan 8.230 nan 0.000 0.435 1242 S N -0.300 115.438 115.700 0.062 0.000 2.368 1242 S HA -0.132 4.337 4.470 -0.000 0.000 0.225 1242 S C 2.107 176.736 174.600 0.048 0.000 1.030 1242 S CA 1.029 59.244 58.200 0.025 0.000 0.999 1242 S CB -0.554 62.625 63.200 -0.035 0.000 0.844 1242 S HN 0.631 nan 8.310 nan 0.000 0.459 1243 A N 1.243 124.119 122.820 0.092 0.000 1.933 1243 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 1243 A C 2.118 179.776 177.584 0.123 0.000 1.175 1243 A CA 1.646 53.773 52.037 0.150 0.000 0.628 1243 A CB -0.613 18.586 19.000 0.331 0.000 0.814 1243 A HN 0.560 nan 8.150 nan 0.000 0.444 1244 Q N -0.334 119.543 119.800 0.127 0.000 1.990 1244 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 1244 Q C 2.024 178.072 176.000 0.079 0.000 0.980 1244 Q CA 1.634 57.499 55.803 0.104 0.000 0.832 1244 Q CB -0.249 28.564 28.738 0.125 0.000 0.897 1244 Q HN 0.666 nan 8.270 nan 0.000 0.427 1245 I N 0.892 121.507 120.570 0.075 0.000 2.151 1245 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 1245 I C 2.253 178.396 176.117 0.043 0.000 1.080 1245 I CA 1.840 63.173 61.300 0.055 0.000 1.339 1245 I CB -0.382 37.646 38.000 0.047 0.000 1.039 1245 I HN 0.424 nan 8.210 nan 0.000 0.409 1246 T N -1.827 112.753 114.554 0.042 0.000 3.169 1246 T HA 0.293 4.643 4.350 -0.000 0.000 0.250 1246 T C 1.344 176.067 174.700 0.038 0.000 1.111 1246 T CA 0.277 62.397 62.100 0.033 0.000 1.010 1246 T CB 0.103 68.985 68.868 0.025 0.000 0.984 1246 T HN 0.586 nan 8.240 nan 0.000 0.537 1247 G N 1.920 110.748 108.800 0.046 0.000 2.221 1247 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.265 1247 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.265 1247 G C 0.037 174.965 174.900 0.046 0.000 1.041 1247 G CA 0.288 45.413 45.100 0.042 0.000 0.807 1247 G HN 0.606 nan 8.290 nan 0.000 0.502 1248 M N 0.203 119.844 119.600 0.067 0.000 2.226 1248 M HA 0.301 4.781 4.480 -0.000 0.000 0.324 1248 M C 0.774 177.112 176.300 0.063 0.000 1.112 1248 M CA 0.580 55.928 55.300 0.080 0.000 1.176 1248 M CB 0.410 33.093 32.600 0.139 0.000 1.430 1248 M HN 0.121 nan 8.290 nan 0.000 0.462 1249 T N 2.164 116.746 114.554 0.047 0.000 2.767 1249 T HA 0.515 4.865 4.350 -0.000 0.000 0.288 1249 T C -0.364 174.330 174.700 -0.010 0.000 0.963 1249 T CA -0.808 61.298 62.100 0.009 0.000 1.019 1249 T CB 0.671 69.539 68.868 -0.000 0.000 0.923 1249 T HN 0.533 nan 8.240 nan 0.000 0.468 1250 V N 1.126 121.000 119.914 -0.067 0.000 2.815 1250 V HA 0.859 4.979 4.120 -0.000 0.000 0.314 1250 V C -0.247 175.736 176.094 -0.186 0.000 1.064 1250 V CA -0.724 61.475 62.300 -0.168 0.000 0.952 1250 V CB 2.043 33.724 31.823 -0.237 0.000 1.020 1250 V HN 0.761 nan 8.190 nan 0.000 0.439 1251 T N 4.882 119.302 114.554 -0.224 0.000 2.786 1251 T HA 0.653 5.003 4.350 -0.000 0.000 0.283 1251 T C -0.341 174.207 174.700 -0.253 0.000 0.992 1251 T CA -0.065 61.918 62.100 -0.195 0.000 0.954 1251 T CB 0.944 69.730 68.868 -0.137 0.000 0.934 1251 T HN 0.642 nan 8.240 nan 0.000 0.440 1252 I N 3.462 123.863 120.570 -0.283 0.000 2.336 1252 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 1252 I C 0.172 176.156 176.117 -0.221 0.000 0.991 1252 I CA -0.733 60.358 61.300 -0.350 0.000 1.227 1252 I CB 1.315 38.959 38.000 -0.594 0.000 1.366 1252 I HN 0.314 nan 8.210 nan 0.000 0.466 1253 K N 4.224 124.536 120.400 -0.146 0.000 2.235 1253 K HA 0.657 4.977 4.320 -0.000 0.000 0.266 1253 K C -0.578 175.994 176.600 -0.048 0.000 0.980 1253 K CA -0.473 55.764 56.287 -0.083 0.000 0.849 1253 K CB 2.025 34.492 32.500 -0.054 0.000 1.098 1253 K HN 0.535 nan 8.250 nan 0.000 0.445 1254 T N 1.023 115.548 114.554 -0.048 0.000 2.893 1254 T HA 0.171 4.521 4.350 -0.000 0.000 0.337 1254 T C -0.384 174.298 174.700 -0.029 0.000 1.587 1254 T CA -0.675 61.408 62.100 -0.028 0.000 1.066 1254 T CB 1.071 69.924 68.868 -0.025 0.000 1.414 1254 T HN 0.656 nan 8.240 nan 0.000 0.488 1255 N N 1.197 119.889 118.700 -0.013 0.000 2.416 1255 N HA 0.234 4.974 4.740 -0.000 0.000 0.177 1255 N C 0.896 176.417 175.510 0.019 0.000 1.036 1255 N CA 0.448 53.501 53.050 0.005 0.000 0.901 1255 N CB 0.243 38.740 38.487 0.017 0.000 0.976 1255 N HN 0.608 nan 8.380 nan 0.000 0.444 1256 A N 0.589 123.398 122.820 -0.018 0.000 3.168 1256 A HA 0.186 4.506 4.320 -0.000 0.000 0.260 1256 A C -0.069 177.356 177.584 -0.266 0.000 1.598 1256 A CA -0.320 51.675 52.037 -0.070 0.000 1.285 1256 A CB -0.642 18.302 19.000 -0.094 0.000 1.149 1256 A HN 0.399 nan 8.150 nan 0.000 0.630 1257 c N 3.295 121.848 118.600 -0.077 0.000 2.615 1257 c HA 0.570 5.140 4.570 -0.000 0.000 0.503 1257 c C 0.148 174.233 174.090 -0.008 0.000 1.039 1257 c CA -0.238 56.041 56.329 -0.084 0.000 1.226 1257 c CB -2.552 39.938 42.510 -0.032 0.000 1.447 1257 c HN 0.861 nan 8.230 nan 0.000 0.572 1258 H N 0.529 119.609 119.070 0.018 0.000 3.014 1258 H HA 0.451 5.007 4.556 -0.000 0.000 0.337 1258 H C -0.762 174.591 175.328 0.041 0.000 1.320 1258 H CA -0.950 55.112 56.048 0.024 0.000 1.128 1258 H CB -0.076 29.704 29.762 0.029 0.000 1.862 1258 H HN 0.150 nan 8.280 nan 0.000 0.536 1259 N N 0.457 119.273 118.700 0.194 0.000 2.412 1259 N HA 0.258 4.998 4.740 -0.000 0.000 0.258 1259 N C 1.166 176.812 175.510 0.227 0.000 1.236 1259 N CA 1.996 55.134 53.050 0.147 0.000 0.882 1259 N CB 0.911 39.469 38.487 0.118 0.000 1.066 1259 N HN 1.100 nan 8.380 nan 0.000 0.465 1260 G N 0.845 109.749 108.800 0.173 0.000 2.195 1260 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 1260 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 1260 G C 0.539 175.613 174.900 0.290 0.000 0.984 1260 G CA 0.029 45.266 45.100 0.228 0.000 0.633 1260 G HN 0.862 nan 8.290 nan 0.000 0.525 1261 G N 0.270 109.079 108.800 0.016 0.000 2.544 1261 G HA2 0.632 4.592 3.960 -0.000 0.000 0.242 1261 G HA3 0.632 4.592 3.960 -0.000 0.000 0.242 1261 G C 0.659 175.555 174.900 -0.007 0.000 1.247 1261 G CA 0.585 45.584 45.100 -0.168 0.000 0.840 1261 G HN 1.219 nan 8.290 nan 0.000 0.578 1262 G N -0.843 107.848 108.800 -0.181 0.000 2.462 1262 G HA2 0.750 4.710 3.960 -0.000 0.000 0.319 1262 G HA3 0.750 4.710 3.960 -0.000 0.000 0.319 1262 G C -0.857 173.888 174.900 -0.259 0.000 1.171 1262 G CA -0.619 44.048 45.100 -0.721 0.000 0.920 1262 G HN 1.014 nan 8.290 nan 0.000 0.499 1263 F N -1.658 118.022 119.950 -0.450 0.000 2.685 1263 F HA 0.704 5.232 4.527 0.000 0.000 0.315 1263 F C 0.445 176.129 175.800 -0.195 0.000 1.126 1263 F CA -0.520 57.329 58.000 -0.251 0.000 0.950 1263 F CB 1.815 40.696 39.000 -0.197 0.000 1.360 1263 F HN 0.545 nan 8.300 nan 0.000 0.469 1264 S N -2.115 113.600 115.700 0.025 0.000 2.617 1264 S HA 0.312 4.781 4.470 -0.000 0.000 0.278 1264 S C -0.504 174.169 174.600 0.122 0.000 1.082 1264 S CA -0.281 57.892 58.200 -0.046 0.000 1.228 1264 S CB -0.266 62.888 63.200 -0.076 0.000 1.130 1264 S HN 0.665 nan 8.310 nan 0.000 0.621 1265 E N 1.641 121.940 120.200 0.165 0.000 2.174 1265 E HA 0.620 4.970 4.350 -0.000 0.000 0.282 1265 E C -1.422 175.203 176.600 0.042 0.000 0.992 1265 E CA -0.590 55.858 56.400 0.082 0.000 0.803 1265 E CB 2.048 31.765 29.700 0.027 0.000 1.090 1265 E HN 0.205 nan 8.360 nan 0.000 0.396 1266 V N 4.617 124.506 119.914 -0.041 0.000 2.760 1266 V HA 0.421 4.541 4.120 -0.000 0.000 0.309 1266 V C -0.327 175.556 176.094 -0.351 0.000 1.077 1266 V CA -0.767 61.373 62.300 -0.267 0.000 0.910 1266 V CB 1.803 33.370 31.823 -0.426 0.000 1.008 1266 V HN 0.593 nan 8.190 nan 0.000 0.424 1267 I N 3.926 124.278 120.570 -0.363 0.000 2.377 1267 I HA 0.489 4.659 4.170 -0.000 0.000 0.293 1267 I C -1.130 174.789 176.117 -0.330 0.000 0.987 1267 I CA -0.242 60.921 61.300 -0.228 0.000 1.185 1267 I CB 1.482 39.417 38.000 -0.108 0.000 1.341 1267 I HN 0.450 nan 8.210 nan 0.000 0.455 1268 F N 5.821 125.773 119.950 0.004 0.000 2.361 1268 F HA 0.506 5.033 4.527 -0.000 0.000 0.364 1268 F C 0.609 176.410 175.800 0.001 0.000 1.117 1268 F CA -0.613 57.390 58.000 0.004 0.000 1.071 1268 F CB 0.748 39.756 39.000 0.013 0.000 1.188 1268 F HN 0.312 nan 8.300 nan 0.000 0.464 1269 R N 0.000 120.580 120.500 0.134 0.000 2.786 1269 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1269 R CA 0.000 56.148 56.100 0.081 0.000 0.921 1269 R CB 0.000 30.321 30.300 0.035 0.000 0.687 1269 R HN 0.000 nan 8.270 nan 0.000 0.535