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 1c48_1_B DATA FIRST_RESID 201 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GTFSEVIFR 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 201 T HA 0.000 nan 4.350 nan 0.000 0.000 201 T C 0.000 174.689 174.700 -0.019 0.000 0.000 201 T CA 0.000 62.093 62.100 -0.012 0.000 0.000 201 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 202 P HA 0.370 nan 4.420 nan 0.000 0.274 202 P C -0.724 176.551 177.300 -0.041 0.000 1.231 202 P CA -0.358 62.726 63.100 -0.027 0.000 0.790 202 P CB 0.496 32.184 31.700 -0.021 0.000 0.951 203 D N 0.519 120.890 120.400 -0.048 0.000 2.488 203 D HA -0.023 4.615 4.640 -0.004 0.000 0.238 203 D C 0.980 177.238 176.300 -0.071 0.000 1.138 203 D CA -0.032 53.927 54.000 -0.067 0.000 0.873 203 D CB 0.532 41.293 40.800 -0.064 0.000 1.183 203 D HN 0.369 nan 8.370 nan 0.000 0.458 204 c N 2.524 121.065 118.600 -0.098 0.000 2.508 204 c HA 0.331 4.899 4.570 -0.004 0.000 0.303 204 c C 0.192 174.216 174.090 -0.111 0.000 1.496 204 c CA 0.395 56.664 56.329 -0.100 0.000 2.041 204 c CB -0.027 42.408 42.510 -0.125 0.000 2.011 204 c HN 0.521 nan 8.230 nan 0.000 0.655 205 V N -0.275 119.549 119.914 -0.150 0.000 3.007 205 V HA 0.761 4.878 4.120 -0.004 0.000 0.311 205 V C -0.880 175.121 176.094 -0.156 0.000 1.120 205 V CA -0.095 62.119 62.300 -0.144 0.000 0.980 205 V CB 1.266 32.991 31.823 -0.163 0.000 1.033 205 V HN 0.369 nan 8.190 nan 0.000 0.429 206 T N 1.675 116.153 114.554 -0.126 0.000 2.921 206 T HA 0.934 5.282 4.350 -0.004 0.000 0.297 206 T C 0.034 174.673 174.700 -0.101 0.000 1.013 206 T CA 0.112 62.141 62.100 -0.119 0.000 0.990 206 T CB 1.327 70.139 68.868 -0.092 0.000 1.023 206 T HN 1.782 nan 8.240 nan 0.000 0.447 207 G N 1.864 110.602 108.800 -0.103 0.000 2.315 207 G HA2 0.380 4.338 3.960 -0.004 0.000 0.294 207 G HA3 0.380 4.338 3.960 -0.004 0.000 0.294 207 G C -1.736 173.118 174.900 -0.076 0.000 1.300 207 G CA -1.023 44.029 45.100 -0.080 0.000 0.843 207 G HN 0.638 nan 8.290 nan 0.000 0.527 208 K N -0.549 119.818 120.400 -0.054 0.000 2.219 208 K HA 0.441 4.759 4.320 -0.004 0.000 0.258 208 K C 0.070 176.634 176.600 -0.060 0.000 1.008 208 K CA -0.402 55.862 56.287 -0.038 0.000 0.928 208 K CB 1.536 34.025 32.500 -0.017 0.000 0.983 208 K HN 0.203 nan 8.250 nan 0.000 0.484 209 V N 3.168 123.058 119.914 -0.040 0.000 2.397 209 V HA -0.036 4.082 4.120 -0.004 0.000 0.262 209 V C 1.556 177.617 176.094 -0.055 0.000 1.047 209 V CA 0.359 62.621 62.300 -0.062 0.000 1.003 209 V CB 0.512 32.335 31.823 -0.000 0.000 1.037 209 V HN 0.856 nan 8.190 nan 0.000 0.480 210 E N 4.705 124.829 120.200 -0.126 0.000 2.047 210 E HA -0.092 4.256 4.350 -0.004 0.000 0.191 210 E C 0.022 176.653 176.600 0.052 0.000 0.987 210 E CA 1.290 57.652 56.400 -0.064 0.000 0.799 210 E CB 0.292 29.919 29.700 -0.121 0.000 0.752 210 E HN 0.820 nan 8.360 nan 0.000 0.449 211 Y N -2.285 118.008 120.300 -0.013 0.000 2.656 211 Y HA 0.477 5.025 4.550 -0.002 0.000 0.334 211 Y C -0.877 174.996 175.900 -0.044 0.000 1.179 211 Y CA -0.970 57.121 58.100 -0.014 0.000 1.050 211 Y CB 0.856 39.305 38.460 -0.019 0.000 1.308 211 Y HN -0.134 nan 8.280 nan 0.000 0.456 212 T N -0.633 114.026 114.554 0.175 0.000 2.916 212 T HA 0.708 5.055 4.350 -0.004 0.000 0.292 212 T C -1.360 173.300 174.700 -0.066 0.000 1.064 212 T CA -1.024 61.027 62.100 -0.081 0.000 1.011 212 T CB 2.479 71.259 68.868 -0.147 0.000 1.152 212 T HN 0.904 nan 8.240 nan 0.000 0.510 213 K N 0.755 120.949 120.400 -0.342 0.000 2.482 213 K HA 0.419 4.736 4.320 -0.004 0.000 0.251 213 K C -2.010 174.430 176.600 -0.267 0.000 0.936 213 K CA -0.905 55.284 56.287 -0.163 0.000 0.791 213 K CB 2.023 34.504 32.500 -0.032 0.000 1.213 213 K HN 0.755 nan 8.250 nan 0.000 0.428 214 Y N 4.324 124.591 120.300 -0.054 0.000 2.350 214 Y HA 0.312 4.860 4.550 -0.003 0.000 0.340 214 Y C -0.523 175.426 175.900 0.081 0.000 1.006 214 Y CA -0.302 57.885 58.100 0.144 0.000 1.166 214 Y CB 0.723 39.332 38.460 0.247 0.000 1.168 214 Y HN 0.572 nan 8.280 nan 0.000 0.502 215 N N 4.300 122.833 118.700 -0.278 0.000 2.508 215 N HA 0.026 4.763 4.740 -0.004 0.000 0.285 215 N C 0.395 175.862 175.510 -0.072 0.000 1.144 215 N CA -0.192 52.780 53.050 -0.130 0.000 0.978 215 N CB 1.323 39.715 38.487 -0.158 0.000 1.180 215 N HN 0.859 nan 8.380 nan 0.000 0.484 216 D N 0.114 120.525 120.400 0.019 0.000 2.221 216 D HA -0.188 4.449 4.640 -0.004 0.000 0.204 216 D C 0.465 176.784 176.300 0.032 0.000 0.982 216 D CA 1.163 55.202 54.000 0.065 0.000 0.857 216 D CB 0.096 40.920 40.800 0.041 0.000 0.934 216 D HN 0.593 nan 8.370 nan 0.000 0.475 217 D N -0.914 119.463 120.400 -0.038 0.000 2.324 217 D HA -0.056 4.582 4.640 -0.004 0.000 0.235 217 D C 0.007 176.287 176.300 -0.035 0.000 1.095 217 D CA 0.195 54.175 54.000 -0.034 0.000 0.871 217 D CB -0.289 40.471 40.800 -0.068 0.000 0.906 217 D HN 0.172 nan 8.370 nan 0.000 0.522 218 D N -0.442 119.902 120.400 -0.093 0.000 3.076 218 D HA -0.172 4.465 4.640 -0.004 0.000 0.218 218 D C 0.150 176.332 176.300 -0.197 0.000 1.156 218 D CA 1.452 55.346 54.000 -0.177 0.000 0.921 218 D CB -2.074 38.800 40.800 0.122 0.000 1.113 218 D HN 0.590 nan 8.370 nan 0.000 0.418 219 T N -2.336 112.123 114.554 -0.159 0.000 2.824 219 T HA 0.583 4.931 4.350 -0.004 0.000 0.277 219 T C -0.133 174.573 174.700 0.011 0.000 0.975 219 T CA -0.749 61.362 62.100 0.019 0.000 0.966 219 T CB 1.894 70.838 68.868 0.125 0.000 1.054 219 T HN 0.065 nan 8.240 nan 0.000 0.533 220 F N 0.241 120.189 119.950 -0.003 0.000 2.557 220 F HA 0.512 5.037 4.527 -0.004 0.000 0.316 220 F C -0.504 175.394 175.800 0.163 0.000 1.141 220 F CA -0.473 57.536 58.000 0.015 0.000 0.922 220 F CB 2.051 41.062 39.000 0.018 0.000 1.194 220 F HN 0.736 nan 8.300 nan 0.000 0.443 221 T N 5.732 120.142 114.554 -0.239 0.000 2.859 221 T HA 0.639 4.987 4.350 -0.004 0.000 0.281 221 T C -0.813 173.779 174.700 -0.180 0.000 1.005 221 T CA -0.517 61.568 62.100 -0.026 0.000 1.025 221 T CB 1.400 70.273 68.868 0.008 0.000 0.977 221 T HN 0.543 nan 8.240 nan 0.000 0.458 222 V N 0.816 120.715 119.914 -0.025 0.000 2.769 222 V HA 0.875 4.993 4.120 -0.004 0.000 0.312 222 V C -0.746 175.180 176.094 -0.280 0.000 1.061 222 V CA -1.263 60.949 62.300 -0.147 0.000 0.931 222 V CB 1.858 33.625 31.823 -0.093 0.000 1.010 222 V HN 0.667 nan 8.190 nan 0.000 0.433 223 K N 3.040 123.134 120.400 -0.510 0.000 2.339 223 K HA 0.785 5.103 4.320 -0.004 0.000 0.264 223 K C -1.494 174.871 176.600 -0.392 0.000 0.986 223 K CA -0.400 55.535 56.287 -0.587 0.000 0.866 223 K CB 1.449 33.182 32.500 -1.278 0.000 1.103 223 K HN 0.792 nan 8.250 nan 0.000 0.441 224 V N 4.101 123.843 119.914 -0.287 0.000 2.760 224 V HA 0.685 4.803 4.120 -0.004 0.000 0.309 224 V C 0.709 176.696 176.094 -0.178 0.000 1.077 224 V CA -0.062 62.103 62.300 -0.225 0.000 0.910 224 V CB 1.197 32.869 31.823 -0.252 0.000 1.008 224 V HN 1.041 nan 8.190 nan 0.000 0.424 225 G N 4.369 113.088 108.800 -0.135 0.000 2.611 225 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.301 225 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.301 225 G C 0.312 175.159 174.900 -0.089 0.000 1.233 225 G CA 0.836 45.876 45.100 -0.100 0.000 0.993 225 G HN 1.195 nan 8.290 nan 0.000 0.553 226 D N 0.745 121.102 120.400 -0.072 0.000 2.388 226 D HA 0.278 4.916 4.640 -0.004 0.000 0.221 226 D C 0.453 176.723 176.300 -0.049 0.000 1.133 226 D CA 0.272 54.243 54.000 -0.049 0.000 0.831 226 D CB 0.230 41.013 40.800 -0.028 0.000 0.962 226 D HN 0.463 nan 8.370 nan 0.000 0.502 227 K N 0.566 120.915 120.400 -0.085 0.000 2.371 227 K HA 0.348 4.665 4.320 -0.004 0.000 0.251 227 K C -0.411 176.125 176.600 -0.107 0.000 0.934 227 K CA -0.529 55.713 56.287 -0.075 0.000 0.798 227 K CB 2.497 34.943 32.500 -0.089 0.000 1.204 227 K HN 0.073 nan 8.250 nan 0.000 0.427 228 E N 2.753 122.924 120.200 -0.049 0.000 2.200 228 E HA 0.371 4.719 4.350 -0.004 0.000 0.283 228 E C -0.536 176.071 176.600 0.012 0.000 1.015 228 E CA -0.348 56.032 56.400 -0.034 0.000 0.819 228 E CB 1.012 30.744 29.700 0.054 0.000 1.081 228 E HN 0.262 nan 8.360 nan 0.000 0.397 229 L N 3.476 124.710 121.223 0.019 0.000 2.371 229 L HA 0.600 4.938 4.340 -0.004 0.000 0.262 229 L C -0.678 176.424 176.870 0.388 0.000 1.006 229 L CA -1.199 53.714 54.840 0.122 0.000 0.818 229 L CB 1.167 43.174 42.059 -0.088 0.000 1.354 229 L HN 0.498 nan 8.230 nan 0.000 0.415 230 F N -0.789 119.352 119.950 0.318 0.000 2.603 230 F HA 0.856 5.382 4.527 -0.002 0.000 0.317 230 F C -0.585 175.143 175.800 -0.121 0.000 1.066 230 F CA -0.702 57.414 58.000 0.194 0.000 0.941 230 F CB 2.072 41.101 39.000 0.048 0.000 1.291 230 F HN 0.328 nan 8.300 nan 0.000 0.472 231 T N 1.275 115.597 114.554 -0.385 0.000 2.893 231 T HA 0.332 4.680 4.350 -0.004 0.000 0.293 231 T C -0.231 174.380 174.700 -0.149 0.000 1.027 231 T CA -0.571 61.086 62.100 -0.738 0.000 0.988 231 T CB 0.983 69.098 68.868 -1.254 0.000 1.043 231 T HN 0.885 nan 8.240 nan 0.000 0.461 232 N N 2.540 121.165 118.700 -0.125 0.000 2.230 232 N HA 0.085 4.823 4.740 -0.004 0.000 0.202 232 N C -0.083 175.432 175.510 0.009 0.000 1.119 232 N CA -0.380 52.696 53.050 0.045 0.000 0.851 232 N CB 0.176 38.729 38.487 0.111 0.000 0.990 232 N HN 0.253 nan 8.380 nan 0.000 0.497 233 R N 0.790 121.238 120.500 -0.087 0.000 2.288 233 R HA 0.017 4.355 4.340 -0.004 0.000 0.330 233 R C 0.378 176.660 176.300 -0.031 0.000 1.069 233 R CA -0.463 55.611 56.100 -0.044 0.000 0.941 233 R CB -0.307 29.928 30.300 -0.108 0.000 0.998 233 R HN 0.391 nan 8.270 nan 0.000 0.452 234 W N 5.446 126.724 121.300 -0.037 0.000 2.342 234 W HA -0.196 4.463 4.660 -0.003 0.000 0.297 234 W C 0.953 177.439 176.519 -0.055 0.000 1.213 234 W CA 1.281 58.607 57.345 -0.031 0.000 1.251 234 W CB 0.001 29.457 29.460 -0.006 0.000 1.136 234 W HN 0.492 nan 8.180 nan 0.000 0.526 235 N N 0.684 119.144 118.700 -0.399 0.000 2.137 235 N HA -0.218 4.520 4.740 -0.004 0.000 0.190 235 N C 1.756 176.956 175.510 -0.518 0.000 1.017 235 N CA 2.041 54.759 53.050 -0.553 0.000 0.859 235 N CB -0.979 37.417 38.487 -0.151 0.000 1.002 235 N HN 0.313 nan 8.380 nan 0.000 0.428 236 L N 0.867 121.881 121.223 -0.348 0.000 2.376 236 L HA -0.092 4.246 4.340 -0.004 0.000 0.219 236 L C 2.219 178.883 176.870 -0.343 0.000 1.133 236 L CA 0.599 55.316 54.840 -0.204 0.000 0.816 236 L CB -0.196 41.828 42.059 -0.057 0.000 0.933 236 L HN 0.221 nan 8.230 nan 0.000 0.449 237 Q N -0.358 119.053 119.800 -0.648 0.000 2.016 237 Q HA -0.183 4.155 4.340 -0.004 0.000 0.200 237 Q C 2.465 178.046 176.000 -0.699 0.000 0.978 237 Q CA 2.013 57.201 55.803 -1.025 0.000 0.833 237 Q CB -0.174 27.975 28.738 -0.982 0.000 0.895 237 Q HN 0.594 nan 8.270 nan 0.000 0.427 238 S N 0.871 116.247 115.700 -0.539 0.000 2.383 238 S HA -0.089 4.379 4.470 -0.004 0.000 0.227 238 S C 2.037 176.497 174.600 -0.232 0.000 1.026 238 S CA 0.716 58.724 58.200 -0.320 0.000 0.981 238 S CB -0.536 62.491 63.200 -0.288 0.000 0.818 238 S HN 0.234 nan 8.310 nan 0.000 0.472 239 L N 0.703 121.774 121.223 -0.254 0.000 2.017 239 L HA -0.037 4.301 4.340 -0.004 0.000 0.208 239 L C 2.676 179.533 176.870 -0.021 0.000 1.073 239 L CA 1.241 55.944 54.840 -0.227 0.000 0.745 239 L CB -0.695 41.200 42.059 -0.275 0.000 0.894 239 L HN 0.292 nan 8.230 nan 0.000 0.432 240 L N -0.811 120.477 121.223 0.110 0.000 2.056 240 L HA -0.219 4.118 4.340 -0.004 0.000 0.207 240 L C 2.532 179.542 176.870 0.233 0.000 1.078 240 L CA 0.732 55.751 54.840 0.298 0.000 0.749 240 L CB -0.378 41.928 42.059 0.410 0.000 0.901 240 L HN 0.223 nan 8.230 nan 0.000 0.433 241 L N -0.842 120.464 121.223 0.138 0.000 2.093 241 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 241 L C 2.591 179.517 176.870 0.094 0.000 1.085 241 L CA 1.603 56.542 54.840 0.166 0.000 0.755 241 L CB -0.363 41.768 42.059 0.120 0.000 0.904 241 L HN 0.085 nan 8.230 nan 0.000 0.435 242 S N -0.356 115.362 115.700 0.030 0.000 2.368 242 S HA -0.173 4.295 4.470 -0.004 0.000 0.225 242 S C 2.095 176.719 174.600 0.041 0.000 1.030 242 S CA 1.136 59.338 58.200 0.004 0.000 0.999 242 S CB -0.564 62.596 63.200 -0.065 0.000 0.844 242 S HN 0.659 nan 8.310 nan 0.000 0.459 243 A N 1.181 124.056 122.820 0.092 0.000 1.902 243 A HA -0.195 4.123 4.320 -0.004 0.000 0.217 243 A C 2.113 179.769 177.584 0.120 0.000 1.181 243 A CA 1.750 53.883 52.037 0.160 0.000 0.623 243 A CB -0.744 18.471 19.000 0.358 0.000 0.818 243 A HN 0.566 nan 8.150 nan 0.000 0.443 244 Q N -0.367 119.508 119.800 0.125 0.000 2.020 244 Q HA -0.164 4.174 4.340 -0.004 0.000 0.202 244 Q C 2.008 178.054 176.000 0.076 0.000 0.982 244 Q CA 1.859 57.721 55.803 0.098 0.000 0.838 244 Q CB -0.263 28.549 28.738 0.124 0.000 0.899 244 Q HN 0.691 nan 8.270 nan 0.000 0.423 245 I N 0.693 121.306 120.570 0.073 0.000 2.208 245 I HA -0.259 3.908 4.170 -0.004 0.000 0.245 245 I C 2.257 178.398 176.117 0.041 0.000 1.097 245 I CA 1.756 63.089 61.300 0.054 0.000 1.363 245 I CB -0.283 37.744 38.000 0.046 0.000 1.051 245 I HN 0.424 nan 8.210 nan 0.000 0.413 246 T N -2.245 112.333 114.554 0.039 0.000 3.107 246 T HA 0.270 4.618 4.350 -0.004 0.000 0.249 246 T C 1.400 176.120 174.700 0.033 0.000 1.096 246 T CA 0.343 62.461 62.100 0.030 0.000 1.012 246 T CB 0.311 69.192 68.868 0.021 0.000 0.977 246 T HN 0.540 nan 8.240 nan 0.000 0.527 247 G N 1.869 110.693 108.800 0.040 0.000 2.176 247 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.252 247 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.252 247 G C 0.012 174.933 174.900 0.035 0.000 1.024 247 G CA 0.168 45.288 45.100 0.034 0.000 0.755 247 G HN 0.599 nan 8.290 nan 0.000 0.507 248 M N 0.622 120.254 119.600 0.054 0.000 2.245 248 M HA 0.272 4.750 4.480 -0.004 0.000 0.330 248 M C 0.738 177.061 176.300 0.039 0.000 1.098 248 M CA 0.624 55.963 55.300 0.064 0.000 1.172 248 M CB 0.440 33.116 32.600 0.127 0.000 1.467 248 M HN 0.099 nan 8.290 nan 0.000 0.454 249 T N 2.918 117.485 114.554 0.021 0.000 2.743 249 T HA 0.447 4.795 4.350 -0.004 0.000 0.293 249 T C -0.243 174.432 174.700 -0.042 0.000 0.945 249 T CA -0.738 61.352 62.100 -0.016 0.000 1.030 249 T CB 0.267 69.123 68.868 -0.020 0.000 0.912 249 T HN 0.537 nan 8.240 nan 0.000 0.483 250 V N 1.769 121.625 119.914 -0.097 0.000 2.769 250 V HA 0.845 4.963 4.120 -0.004 0.000 0.312 250 V C -0.164 175.801 176.094 -0.214 0.000 1.058 250 V CA -0.668 61.511 62.300 -0.202 0.000 0.952 250 V CB 2.046 33.687 31.823 -0.302 0.000 1.019 250 V HN 0.720 nan 8.190 nan 0.000 0.445 251 T N 5.823 120.224 114.554 -0.255 0.000 2.786 251 T HA 0.606 4.954 4.350 -0.004 0.000 0.283 251 T C -0.460 174.071 174.700 -0.283 0.000 0.992 251 T CA -0.215 61.751 62.100 -0.223 0.000 0.954 251 T CB 0.921 69.695 68.868 -0.157 0.000 0.934 251 T HN 0.590 nan 8.240 nan 0.000 0.440 252 I N 3.693 124.078 120.570 -0.308 0.000 2.331 252 I HA 0.348 4.516 4.170 -0.004 0.000 0.292 252 I C 0.460 176.437 176.117 -0.233 0.000 0.998 252 I CA -0.719 60.352 61.300 -0.381 0.000 1.267 252 I CB 0.908 38.540 38.000 -0.614 0.000 1.386 252 I HN 0.463 nan 8.210 nan 0.000 0.476 253 K N 4.067 124.377 120.400 -0.149 0.000 2.213 253 K HA 0.624 4.942 4.320 -0.004 0.000 0.270 253 K C -0.201 176.374 176.600 -0.042 0.000 1.002 253 K CA -0.413 55.824 56.287 -0.083 0.000 0.868 253 K CB 1.902 34.369 32.500 -0.054 0.000 1.093 253 K HN 0.658 nan 8.250 nan 0.000 0.454 254 T N 0.759 115.285 114.554 -0.047 0.000 2.893 254 T HA 0.179 4.527 4.350 -0.004 0.000 0.337 254 T C -0.465 174.217 174.700 -0.029 0.000 1.587 254 T CA -0.736 61.349 62.100 -0.025 0.000 1.066 254 T CB 0.964 69.820 68.868 -0.020 0.000 1.414 254 T HN 0.519 nan 8.240 nan 0.000 0.488 255 N N 1.433 120.125 118.700 -0.013 0.000 2.412 255 N HA 0.167 4.904 4.740 -0.004 0.000 0.184 255 N C 0.692 176.216 175.510 0.024 0.000 1.101 255 N CA 0.367 53.419 53.050 0.004 0.000 0.881 255 N CB 0.448 38.943 38.487 0.013 0.000 0.969 255 N HN 0.672 nan 8.380 nan 0.000 0.459 256 A N 0.698 123.509 122.820 -0.014 0.000 3.215 256 A HA 0.178 4.496 4.320 -0.004 0.000 0.269 256 A C 0.212 177.632 177.584 -0.273 0.000 1.517 256 A CA -0.439 51.571 52.037 -0.046 0.000 1.221 256 A CB -0.779 18.173 19.000 -0.080 0.000 1.160 256 A HN 0.269 nan 8.150 nan 0.000 0.620 257 c N 3.245 121.805 118.600 -0.067 0.000 2.183 257 c HA 0.652 5.220 4.570 -0.004 0.000 0.409 257 c C -0.039 174.049 174.090 -0.003 0.000 1.022 257 c CA -0.150 56.124 56.329 -0.091 0.000 1.367 257 c CB -2.381 40.109 42.510 -0.034 0.000 1.650 257 c HN 0.885 nan 8.230 nan 0.000 0.499 258 H N 1.101 120.173 119.070 0.003 0.000 2.987 258 H HA 0.405 4.958 4.556 -0.005 0.000 0.316 258 H C -0.885 174.460 175.328 0.027 0.000 1.380 258 H CA -0.880 55.175 56.048 0.011 0.000 1.160 258 H CB -0.179 29.594 29.762 0.019 0.000 1.865 258 H HN 0.182 nan 8.280 nan 0.000 0.521 259 N N 0.369 119.174 118.700 0.174 0.000 2.412 259 N HA 0.275 5.013 4.740 -0.004 0.000 0.258 259 N C 1.279 176.920 175.510 0.218 0.000 1.236 259 N CA 2.139 55.267 53.050 0.131 0.000 0.882 259 N CB 0.873 39.428 38.487 0.113 0.000 1.066 259 N HN 1.126 nan 8.380 nan 0.000 0.465 260 G N 0.932 109.827 108.800 0.158 0.000 2.176 260 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.253 260 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.253 260 G C 0.562 175.635 174.900 0.287 0.000 0.979 260 G CA 0.159 45.401 45.100 0.238 0.000 0.641 260 G HN 0.861 nan 8.290 nan 0.000 0.530 261 G N -0.529 108.238 108.800 -0.054 0.000 2.527 261 G HA2 0.524 4.481 3.960 -0.004 0.000 0.248 261 G HA3 0.524 4.481 3.960 -0.004 0.000 0.248 261 G C 0.246 175.077 174.900 -0.114 0.000 1.231 261 G CA 0.966 45.896 45.100 -0.284 0.000 0.838 261 G HN 0.745 nan 8.290 nan 0.000 0.570 262 T N -0.100 114.308 114.554 -0.244 0.000 2.918 262 T HA 0.660 5.008 4.350 -0.004 0.000 0.283 262 T C -0.628 173.914 174.700 -0.262 0.000 1.001 262 T CA -0.439 61.240 62.100 -0.700 0.000 1.041 262 T CB 0.268 68.739 68.868 -0.661 0.000 1.028 262 T HN 0.682 nan 8.240 nan 0.000 0.511 263 F N 0.326 120.008 119.950 -0.447 0.000 2.662 263 F HA 0.679 5.204 4.527 -0.004 0.000 0.312 263 F C 0.116 175.795 175.800 -0.201 0.000 1.113 263 F CA -0.737 57.109 58.000 -0.256 0.000 0.951 263 F CB 1.346 40.221 39.000 -0.208 0.000 1.344 263 F HN 0.429 nan 8.300 nan 0.000 0.462 264 S N -1.713 113.937 115.700 -0.084 0.000 2.998 264 S HA 0.380 4.848 4.470 -0.004 0.000 0.256 264 S C -0.859 173.764 174.600 0.038 0.000 0.970 264 S CA -0.385 57.726 58.200 -0.148 0.000 1.238 264 S CB -0.468 62.650 63.200 -0.137 0.000 1.170 264 S HN 0.709 nan 8.310 nan 0.000 0.663 265 E N 0.936 121.239 120.200 0.171 0.000 2.256 265 E HA 0.693 5.040 4.350 -0.004 0.000 0.268 265 E C -1.649 174.993 176.600 0.070 0.000 0.877 265 E CA -0.859 55.599 56.400 0.097 0.000 0.757 265 E CB 2.617 32.340 29.700 0.038 0.000 1.183 265 E HN 0.159 nan 8.360 nan 0.000 0.418 266 V N 3.806 123.706 119.914 -0.023 0.000 2.851 266 V HA 0.408 4.526 4.120 -0.004 0.000 0.307 266 V C -0.644 175.253 176.094 -0.328 0.000 1.129 266 V CA -0.692 61.456 62.300 -0.253 0.000 0.932 266 V CB 1.936 33.500 31.823 -0.432 0.000 1.024 266 V HN 0.609 nan 8.190 nan 0.000 0.426 267 I N 4.070 124.427 120.570 -0.355 0.000 2.359 267 I HA 0.500 4.667 4.170 -0.004 0.000 0.294 267 I C -1.112 174.787 176.117 -0.364 0.000 0.987 267 I CA -0.230 60.931 61.300 -0.231 0.000 1.225 267 I CB 1.326 39.257 38.000 -0.115 0.000 1.366 267 I HN 0.429 nan 8.210 nan 0.000 0.466 268 F N 5.681 125.621 119.950 -0.017 0.000 2.402 268 F HA 0.557 5.082 4.527 -0.002 0.000 0.355 268 F C 0.521 176.312 175.800 -0.016 0.000 1.123 268 F CA -0.508 57.482 58.000 -0.017 0.000 1.021 268 F CB 0.966 39.959 39.000 -0.013 0.000 1.160 268 F HN 0.338 nan 8.300 nan 0.000 0.451 269 R N 0.000 120.570 120.500 0.116 0.000 2.786 269 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 269 R CA 0.000 56.141 56.100 0.068 0.000 0.921 269 R CB 0.000 30.313 30.300 0.021 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535