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 1czg_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 0.000 174.688 174.700 -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 0.415 nan 4.420 nan 0.000 0.274 202 P C -0.856 176.419 177.300 -0.042 0.000 1.231 202 P CA -0.323 62.761 63.100 -0.027 0.000 0.790 202 P CB 0.617 32.304 31.700 -0.022 0.000 0.951 203 D N 0.454 120.826 120.400 -0.046 0.000 2.414 203 D HA 0.030 4.671 4.640 0.002 0.000 0.242 203 D C 0.881 177.140 176.300 -0.069 0.000 1.129 203 D CA -0.106 53.855 54.000 -0.064 0.000 0.885 203 D CB 0.550 41.315 40.800 -0.058 0.000 1.198 203 D HN 0.360 nan 8.370 nan 0.000 0.437 204 c N 2.085 120.627 118.600 -0.096 0.000 2.403 204 c HA 0.406 4.978 4.570 0.002 0.000 0.380 204 c C -0.094 173.935 174.090 -0.103 0.000 1.490 204 c CA 0.410 56.681 56.329 -0.097 0.000 2.457 204 c CB -0.001 42.433 42.510 -0.125 0.000 2.341 204 c HN 0.518 nan 8.230 nan 0.000 0.626 205 V N -0.425 119.408 119.914 -0.136 0.000 3.087 205 V HA 0.738 4.859 4.120 0.002 0.000 0.306 205 V C -0.919 175.092 176.094 -0.139 0.000 1.187 205 V CA -0.103 62.121 62.300 -0.127 0.000 0.999 205 V CB 1.199 32.939 31.823 -0.138 0.000 1.049 205 V HN 0.306 nan 8.190 nan 0.000 0.431 206 T N 1.582 116.070 114.554 -0.109 0.000 2.916 206 T HA 0.965 5.316 4.350 0.002 0.000 0.298 206 T C 0.032 174.682 174.700 -0.084 0.000 1.031 206 T CA 0.126 62.164 62.100 -0.103 0.000 0.993 206 T CB 1.431 70.251 68.868 -0.079 0.000 1.045 206 T HN 1.898 nan 8.240 nan 0.000 0.454 207 G N 1.866 110.617 108.800 -0.082 0.000 2.341 207 G HA2 0.315 4.276 3.960 0.002 0.000 0.293 207 G HA3 0.315 4.276 3.960 0.002 0.000 0.293 207 G C -1.740 173.126 174.900 -0.056 0.000 1.298 207 G CA -0.995 44.068 45.100 -0.060 0.000 0.868 207 G HN 0.645 nan 8.290 nan 0.000 0.540 208 K N -0.736 119.642 120.400 -0.036 0.000 2.138 208 K HA 0.528 4.849 4.320 0.002 0.000 0.251 208 K C -0.041 176.537 176.600 -0.037 0.000 1.015 208 K CA -0.550 55.725 56.287 -0.020 0.000 0.917 208 K CB 1.643 34.142 32.500 -0.001 0.000 1.021 208 K HN 0.225 nan 8.250 nan 0.000 0.485 209 V N 2.646 122.549 119.914 -0.017 0.000 2.405 209 V HA -0.019 4.103 4.120 0.002 0.000 0.264 209 V C 1.531 177.606 176.094 -0.031 0.000 1.048 209 V CA 0.272 62.550 62.300 -0.037 0.000 0.966 209 V CB 0.662 32.496 31.823 0.018 0.000 1.015 209 V HN 0.831 nan 8.190 nan 0.000 0.477 210 E N 4.331 124.476 120.200 -0.093 0.000 2.028 210 E HA -0.072 4.279 4.350 0.002 0.000 0.191 210 E C -0.056 176.589 176.600 0.074 0.000 0.988 210 E CA 1.371 57.752 56.400 -0.030 0.000 0.799 210 E CB 0.315 29.971 29.700 -0.074 0.000 0.755 210 E HN 0.823 nan 8.360 nan 0.000 0.447 211 Y N -2.401 117.899 120.300 -0.000 0.000 2.689 211 Y HA 0.463 5.015 4.550 0.003 0.000 0.333 211 Y C -0.919 174.960 175.900 -0.035 0.000 1.208 211 Y CA -0.983 57.113 58.100 -0.007 0.000 1.055 211 Y CB 1.022 39.474 38.460 -0.015 0.000 1.304 211 Y HN -0.157 nan 8.280 nan 0.000 0.455 212 T N -0.466 114.199 114.554 0.185 0.000 2.906 212 T HA 0.683 5.034 4.350 0.002 0.000 0.295 212 T C -1.459 173.195 174.700 -0.076 0.000 1.075 212 T CA -1.011 61.040 62.100 -0.082 0.000 1.005 212 T CB 2.391 71.190 68.868 -0.115 0.000 1.136 212 T HN 0.920 nan 8.240 nan 0.000 0.498 213 K N 1.091 121.263 120.400 -0.380 0.000 2.535 213 K HA 0.405 4.726 4.320 0.002 0.000 0.250 213 K C -2.013 174.425 176.600 -0.271 0.000 0.948 213 K CA -0.864 55.313 56.287 -0.184 0.000 0.796 213 K CB 2.114 34.597 32.500 -0.029 0.000 1.216 213 K HN 0.750 nan 8.250 nan 0.000 0.432 214 Y N 3.918 124.173 120.300 -0.076 0.000 2.313 214 Y HA 0.337 4.889 4.550 0.002 0.000 0.332 214 Y C -0.555 175.359 175.900 0.022 0.000 1.071 214 Y CA -0.152 58.008 58.100 0.100 0.000 1.169 214 Y CB 0.849 39.414 38.460 0.176 0.000 1.192 214 Y HN 0.566 nan 8.280 nan 0.000 0.487 215 N N 4.774 123.363 118.700 -0.184 0.000 2.430 215 N HA 0.037 4.778 4.740 0.002 0.000 0.298 215 N C 0.603 176.097 175.510 -0.026 0.000 1.130 215 N CA -0.388 52.609 53.050 -0.088 0.000 0.894 215 N CB 1.214 39.595 38.487 -0.177 0.000 1.209 215 N HN 0.856 nan 8.380 nan 0.000 0.503 216 D N 0.459 120.882 120.400 0.037 0.000 2.190 216 D HA -0.190 4.451 4.640 0.002 0.000 0.200 216 D C 0.190 176.525 176.300 0.059 0.000 0.992 216 D CA 1.022 55.071 54.000 0.081 0.000 0.854 216 D CB 0.205 41.032 40.800 0.045 0.000 0.936 216 D HN 0.634 nan 8.370 nan 0.000 0.462 217 D N -0.131 120.263 120.400 -0.010 0.000 2.325 217 D HA -0.076 4.565 4.640 0.002 0.000 0.234 217 D C -0.104 176.213 176.300 0.029 0.000 1.122 217 D CA 0.073 54.082 54.000 0.016 0.000 0.850 217 D CB -0.182 40.608 40.800 -0.016 0.000 0.921 217 D HN 0.121 nan 8.370 nan 0.000 0.513 218 D N 0.472 120.825 120.400 -0.079 0.000 3.041 218 D HA -0.151 4.490 4.640 0.002 0.000 0.220 218 D C 0.223 176.390 176.300 -0.222 0.000 1.157 218 D CA 1.330 55.181 54.000 -0.248 0.000 0.876 218 D CB -2.124 38.726 40.800 0.084 0.000 1.107 218 D HN 0.571 nan 8.370 nan 0.000 0.422 219 T N -2.461 111.987 114.554 -0.175 0.000 2.881 219 T HA 0.602 4.953 4.350 0.002 0.000 0.278 219 T C -0.156 174.513 174.700 -0.051 0.000 0.982 219 T CA -0.765 61.329 62.100 -0.010 0.000 0.989 219 T CB 1.978 70.859 68.868 0.021 0.000 1.058 219 T HN 0.044 nan 8.240 nan 0.000 0.529 220 F N 0.322 120.238 119.950 -0.057 0.000 2.529 220 F HA 0.562 5.090 4.527 0.002 0.000 0.320 220 F C -0.291 175.582 175.800 0.121 0.000 1.118 220 F CA -0.554 57.424 58.000 -0.037 0.000 0.915 220 F CB 2.215 41.212 39.000 -0.005 0.000 1.161 220 F HN 0.735 nan 8.300 nan 0.000 0.445 221 T N 5.124 119.537 114.554 -0.234 0.000 2.855 221 T HA 0.641 4.992 4.350 0.002 0.000 0.281 221 T C -1.326 173.269 174.700 -0.175 0.000 1.007 221 T CA -0.551 61.521 62.100 -0.046 0.000 1.009 221 T CB 1.705 70.569 68.868 -0.006 0.000 0.983 221 T HN 0.470 nan 8.240 nan 0.000 0.455 222 V N 2.761 122.673 119.914 -0.003 0.000 2.876 222 V HA 0.794 4.915 4.120 0.002 0.000 0.312 222 V C -1.393 174.557 176.094 -0.239 0.000 1.085 222 V CA -0.946 61.288 62.300 -0.109 0.000 0.945 222 V CB 2.236 34.085 31.823 0.044 0.000 1.017 222 V HN 0.736 nan 8.190 nan 0.000 0.428 223 K N 4.530 124.647 120.400 -0.472 0.000 2.449 223 K HA 0.723 5.044 4.320 0.002 0.000 0.257 223 K C -1.785 174.611 176.600 -0.341 0.000 0.989 223 K CA -0.286 55.675 56.287 -0.543 0.000 0.916 223 K CB 1.386 33.147 32.500 -1.233 0.000 1.136 223 K HN 0.464 nan 8.250 nan 0.000 0.439 224 V N 4.025 123.799 119.914 -0.234 0.000 2.656 224 V HA 0.714 4.836 4.120 0.002 0.000 0.307 224 V C 0.891 176.903 176.094 -0.137 0.000 1.051 224 V CA 0.004 62.197 62.300 -0.177 0.000 0.893 224 V CB 1.059 32.765 31.823 -0.195 0.000 0.999 224 V HN 1.004 nan 8.190 nan 0.000 0.426 225 G N 4.155 112.894 108.800 -0.101 0.000 2.629 225 G HA2 -0.302 3.659 3.960 0.002 0.000 0.313 225 G HA3 -0.302 3.659 3.960 0.002 0.000 0.313 225 G C 0.480 175.345 174.900 -0.059 0.000 1.217 225 G CA 0.751 45.808 45.100 -0.072 0.000 0.994 225 G HN 1.040 nan 8.290 nan 0.000 0.549 226 D N 0.549 120.920 120.400 -0.048 0.000 2.431 226 D HA 0.196 4.838 4.640 0.002 0.000 0.213 226 D C 0.407 176.692 176.300 -0.025 0.000 1.130 226 D CA 0.230 54.214 54.000 -0.026 0.000 0.834 226 D CB 0.292 41.085 40.800 -0.012 0.000 0.985 226 D HN 0.346 nan 8.370 nan 0.000 0.504 227 K N 0.958 121.327 120.400 -0.052 0.000 2.156 227 K HA 0.388 4.710 4.320 0.002 0.000 0.254 227 K C -0.458 176.103 176.600 -0.064 0.000 0.950 227 K CA -0.528 55.733 56.287 -0.044 0.000 0.849 227 K CB 2.441 34.901 32.500 -0.067 0.000 1.100 227 K HN 0.114 nan 8.250 nan 0.000 0.434 228 E N 3.332 123.524 120.200 -0.015 0.000 2.145 228 E HA 0.360 4.712 4.350 0.002 0.000 0.262 228 E C -1.181 175.456 176.600 0.061 0.000 0.883 228 E CA -0.404 55.995 56.400 -0.001 0.000 0.748 228 E CB 0.670 30.405 29.700 0.058 0.000 1.140 228 E HN 0.381 nan 8.360 nan 0.000 0.417 229 L N 4.494 125.766 121.223 0.082 0.000 2.323 229 L HA 0.661 5.002 4.340 0.002 0.000 0.265 229 L C -0.617 176.492 176.870 0.398 0.000 1.012 229 L CA -1.248 53.711 54.840 0.199 0.000 0.820 229 L CB 1.379 43.517 42.059 0.131 0.000 1.334 229 L HN 0.553 nan 8.230 nan 0.000 0.427 230 F N -0.863 119.217 119.950 0.216 0.000 2.603 230 F HA 0.859 5.388 4.527 0.003 0.000 0.317 230 F C -0.576 175.080 175.800 -0.239 0.000 1.066 230 F CA -0.598 57.441 58.000 0.065 0.000 0.941 230 F CB 2.073 41.080 39.000 0.012 0.000 1.291 230 F HN 0.358 nan 8.300 nan 0.000 0.472 231 T N 1.024 115.444 114.554 -0.224 0.000 2.906 231 T HA 0.344 4.695 4.350 0.002 0.000 0.295 231 T C -0.343 174.356 174.700 -0.001 0.000 1.061 231 T CA -0.522 61.260 62.100 -0.531 0.000 1.000 231 T CB 1.202 69.482 68.868 -0.981 0.000 1.103 231 T HN 0.921 nan 8.240 nan 0.000 0.486 232 N N 1.797 120.482 118.700 -0.025 0.000 2.187 232 N HA 0.087 4.828 4.740 0.002 0.000 0.212 232 N C -0.335 175.261 175.510 0.143 0.000 1.152 232 N CA -0.452 52.685 53.050 0.144 0.000 0.872 232 N CB 0.283 38.850 38.487 0.135 0.000 1.025 232 N HN 0.269 nan 8.380 nan 0.000 0.514 233 R N 0.761 121.297 120.500 0.059 0.000 2.242 233 R HA 0.098 4.439 4.340 0.002 0.000 0.334 233 R C 0.291 176.729 176.300 0.230 0.000 1.071 233 R CA -0.557 55.595 56.100 0.087 0.000 0.922 233 R CB -0.148 30.162 30.300 0.017 0.000 1.023 233 R HN 0.201 nan 8.270 nan 0.000 0.458 234 W N 1.955 123.234 121.300 -0.036 0.000 2.374 234 W HA -0.077 4.583 4.660 0.001 0.000 0.288 234 W C 1.304 177.791 176.519 -0.053 0.000 1.218 234 W CA 0.444 57.766 57.345 -0.038 0.000 1.245 234 W CB -0.418 29.035 29.460 -0.012 0.000 1.126 234 W HN 0.533 nan 8.180 nan 0.000 0.545 235 N N 0.042 118.849 118.700 0.177 0.000 2.309 235 N HA -0.089 4.652 4.740 0.002 0.000 0.182 235 N C 1.755 177.291 175.510 0.044 0.000 1.018 235 N CA 1.030 54.133 53.050 0.088 0.000 0.876 235 N CB -0.753 37.780 38.487 0.076 0.000 0.972 235 N HN 0.230 nan 8.380 nan 0.000 0.434 236 L N 1.265 122.526 121.223 0.062 0.000 2.376 236 L HA -0.106 4.235 4.340 0.002 0.000 0.219 236 L C 2.308 179.153 176.870 -0.042 0.000 1.133 236 L CA 0.614 55.508 54.840 0.091 0.000 0.816 236 L CB -0.221 41.931 42.059 0.155 0.000 0.933 236 L HN 0.168 nan 8.230 nan 0.000 0.449 237 Q N -0.185 119.449 119.800 -0.277 0.000 1.993 237 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 237 Q C 2.465 178.182 176.000 -0.471 0.000 0.984 237 Q CA 2.124 57.439 55.803 -0.814 0.000 0.837 237 Q CB -0.282 27.959 28.738 -0.828 0.000 0.902 237 Q HN 0.585 nan 8.270 nan 0.000 0.423 238 S N 0.792 116.354 115.700 -0.231 0.000 2.402 238 S HA -0.085 4.386 4.470 0.002 0.000 0.229 238 S C 2.040 176.608 174.600 -0.053 0.000 1.021 238 S CA 0.713 58.845 58.200 -0.113 0.000 0.974 238 S CB -0.514 62.638 63.200 -0.080 0.000 0.800 238 S HN 0.250 nan 8.310 nan 0.000 0.484 239 L N 0.635 121.833 121.223 -0.042 0.000 2.017 239 L HA -0.029 4.312 4.340 0.002 0.000 0.208 239 L C 2.677 179.612 176.870 0.109 0.000 1.073 239 L CA 1.281 56.092 54.840 -0.048 0.000 0.745 239 L CB -0.694 41.333 42.059 -0.053 0.000 0.894 239 L HN 0.313 nan 8.230 nan 0.000 0.432 240 L N -0.735 120.629 121.223 0.234 0.000 2.141 240 L HA -0.219 4.122 4.340 0.002 0.000 0.209 240 L C 2.515 179.559 176.870 0.288 0.000 1.094 240 L CA 0.641 55.698 54.840 0.362 0.000 0.763 240 L CB -0.335 42.003 42.059 0.464 0.000 0.908 240 L HN 0.240 nan 8.230 nan 0.000 0.437 241 L N -0.928 120.424 121.223 0.215 0.000 2.093 241 L HA -0.133 4.208 4.340 0.002 0.000 0.208 241 L C 2.578 179.523 176.870 0.125 0.000 1.085 241 L CA 1.588 56.548 54.840 0.200 0.000 0.755 241 L CB -0.351 41.805 42.059 0.162 0.000 0.904 241 L HN 0.073 nan 8.230 nan 0.000 0.435 242 S N -0.129 115.617 115.700 0.076 0.000 2.356 242 S HA -0.183 4.288 4.470 0.002 0.000 0.223 242 S C 2.128 176.770 174.600 0.068 0.000 1.032 242 S CA 1.148 59.372 58.200 0.040 0.000 1.005 242 S CB -0.673 62.515 63.200 -0.021 0.000 0.867 242 S HN 0.653 nan 8.310 nan 0.000 0.449 243 A N 1.346 124.238 122.820 0.120 0.000 1.892 243 A HA -0.259 4.062 4.320 0.002 0.000 0.218 243 A C 2.140 179.804 177.584 0.133 0.000 1.188 243 A CA 2.007 54.151 52.037 0.177 0.000 0.631 243 A CB -0.821 18.388 19.000 0.348 0.000 0.822 243 A HN 0.590 nan 8.150 nan 0.000 0.447 244 Q N -0.414 119.468 119.800 0.137 0.000 2.020 244 Q HA -0.148 4.193 4.340 0.002 0.000 0.202 244 Q C 2.041 178.092 176.000 0.084 0.000 0.982 244 Q CA 1.841 57.709 55.803 0.109 0.000 0.838 244 Q CB -0.269 28.547 28.738 0.131 0.000 0.899 244 Q HN 0.687 nan 8.270 nan 0.000 0.423 245 I N 0.842 121.461 120.570 0.081 0.000 2.208 245 I HA -0.258 3.913 4.170 0.002 0.000 0.245 245 I C 2.245 178.390 176.117 0.048 0.000 1.097 245 I CA 1.760 63.096 61.300 0.060 0.000 1.363 245 I CB -0.388 37.644 38.000 0.052 0.000 1.051 245 I HN 0.442 nan 8.210 nan 0.000 0.413 246 T N -1.900 112.683 114.554 0.048 0.000 3.129 246 T HA 0.240 4.591 4.350 0.002 0.000 0.251 246 T C 1.397 176.122 174.700 0.042 0.000 1.117 246 T CA 0.325 62.448 62.100 0.038 0.000 1.034 246 T CB 0.099 68.987 68.868 0.032 0.000 0.968 246 T HN 0.539 nan 8.240 nan 0.000 0.526 247 G N 2.203 111.033 108.800 0.050 0.000 2.295 247 G HA2 -0.262 3.699 3.960 0.002 0.000 0.287 247 G HA3 -0.262 3.699 3.960 0.002 0.000 0.287 247 G C -0.006 174.922 174.900 0.048 0.000 1.055 247 G CA 0.391 45.518 45.100 0.045 0.000 0.922 247 G HN 0.626 nan 8.290 nan 0.000 0.503 248 M N -0.135 119.507 119.600 0.068 0.000 2.202 248 M HA 0.409 4.890 4.480 0.002 0.000 0.316 248 M C 0.743 177.079 176.300 0.059 0.000 1.138 248 M CA 0.125 55.471 55.300 0.077 0.000 1.151 248 M CB 0.586 33.266 32.600 0.133 0.000 1.422 248 M HN 0.081 nan 8.290 nan 0.000 0.471 249 T N 1.900 116.480 114.554 0.043 0.000 2.799 249 T HA 0.533 4.884 4.350 0.002 0.000 0.286 249 T C -0.453 174.238 174.700 -0.014 0.000 0.973 249 T CA -0.763 61.340 62.100 0.006 0.000 1.035 249 T CB 0.884 69.750 68.868 -0.004 0.000 0.932 249 T HN 0.552 nan 8.240 nan 0.000 0.469 250 V N 1.188 121.058 119.914 -0.073 0.000 2.864 250 V HA 0.878 4.999 4.120 0.002 0.000 0.314 250 V C -0.389 175.588 176.094 -0.195 0.000 1.073 250 V CA -0.683 61.512 62.300 -0.176 0.000 0.956 250 V CB 2.189 33.855 31.823 -0.262 0.000 1.023 250 V HN 0.762 nan 8.190 nan 0.000 0.435 251 T N 5.102 119.514 114.554 -0.236 0.000 2.812 251 T HA 0.659 5.010 4.350 0.002 0.000 0.282 251 T C -0.344 174.192 174.700 -0.274 0.000 0.990 251 T CA -0.112 61.863 62.100 -0.208 0.000 0.960 251 T CB 1.004 69.784 68.868 -0.145 0.000 0.948 251 T HN 0.663 nan 8.240 nan 0.000 0.438 252 I N 3.443 123.833 120.570 -0.300 0.000 2.359 252 I HA 0.392 4.564 4.170 0.002 0.000 0.294 252 I C 0.146 176.120 176.117 -0.237 0.000 0.987 252 I CA -0.805 60.267 61.300 -0.381 0.000 1.225 252 I CB 1.375 38.996 38.000 -0.633 0.000 1.366 252 I HN 0.329 nan 8.210 nan 0.000 0.466 253 K N 4.331 124.636 120.400 -0.158 0.000 2.274 253 K HA 0.663 4.984 4.320 0.002 0.000 0.262 253 K C -0.561 176.012 176.600 -0.044 0.000 0.961 253 K CA -0.516 55.719 56.287 -0.087 0.000 0.833 253 K CB 2.137 34.603 32.500 -0.056 0.000 1.102 253 K HN 0.563 nan 8.250 nan 0.000 0.436 254 T N 0.756 115.280 114.554 -0.049 0.000 2.893 254 T HA 0.167 4.519 4.350 0.002 0.000 0.337 254 T C -0.320 174.356 174.700 -0.040 0.000 1.587 254 T CA -0.660 61.423 62.100 -0.029 0.000 1.066 254 T CB 1.146 70.005 68.868 -0.015 0.000 1.414 254 T HN 0.675 nan 8.240 nan 0.000 0.488 255 N N 1.030 119.712 118.700 -0.030 0.000 2.333 255 N HA 0.188 4.929 4.740 0.002 0.000 0.178 255 N C 1.067 176.568 175.510 -0.015 0.000 1.018 255 N CA 0.480 53.521 53.050 -0.015 0.000 0.882 255 N CB 0.151 38.636 38.487 -0.002 0.000 0.984 255 N HN 0.614 nan 8.380 nan 0.000 0.434 256 A N 0.810 123.591 122.820 -0.065 0.000 3.074 256 A HA 0.144 4.465 4.320 0.002 0.000 0.251 256 A C 0.045 177.396 177.584 -0.389 0.000 1.695 256 A CA -0.228 51.704 52.037 -0.176 0.000 1.343 256 A CB -0.786 18.087 19.000 -0.211 0.000 1.078 256 A HN 0.415 nan 8.150 nan 0.000 0.644 257 c N 3.173 121.680 118.600 -0.156 0.000 2.518 257 c HA 0.554 5.125 4.570 0.002 0.000 0.456 257 c C 0.048 174.107 174.090 -0.052 0.000 1.016 257 c CA -0.152 56.099 56.329 -0.131 0.000 1.210 257 c CB -2.543 39.936 42.510 -0.052 0.000 1.542 257 c HN 0.856 nan 8.230 nan 0.000 0.545 258 H N 0.852 119.924 119.070 0.002 0.000 3.024 258 H HA 0.397 4.954 4.556 0.003 0.000 0.324 258 H C -0.836 174.510 175.328 0.029 0.000 1.347 258 H CA -0.938 55.117 56.048 0.011 0.000 1.182 258 H CB -0.291 29.480 29.762 0.015 0.000 1.889 258 H HN 0.174 nan 8.280 nan 0.000 0.528 259 N N 0.667 119.492 118.700 0.209 0.000 2.357 259 N HA 0.244 4.985 4.740 0.002 0.000 0.257 259 N C 1.332 177.010 175.510 0.280 0.000 1.250 259 N CA 2.248 55.401 53.050 0.173 0.000 0.862 259 N CB 0.702 39.267 38.487 0.130 0.000 1.066 259 N HN 1.148 nan 8.380 nan 0.000 0.468 260 G N 0.739 109.669 108.800 0.217 0.000 2.195 260 G HA2 -0.216 3.745 3.960 0.002 0.000 0.246 260 G HA3 -0.216 3.745 3.960 0.002 0.000 0.246 260 G C 0.543 175.601 174.900 0.263 0.000 0.984 260 G CA 0.087 45.358 45.100 0.286 0.000 0.633 260 G HN 0.875 nan 8.290 nan 0.000 0.525 261 G N 0.404 109.197 108.800 -0.012 0.000 2.544 261 G HA2 0.590 4.552 3.960 0.002 0.000 0.242 261 G HA3 0.590 4.552 3.960 0.002 0.000 0.242 261 G C 0.603 175.367 174.900 -0.227 0.000 1.247 261 G CA 1.130 46.050 45.100 -0.301 0.000 0.840 261 G HN 1.340 nan 8.290 nan 0.000 0.578 262 T N -1.680 112.663 114.554 -0.351 0.000 2.897 262 T HA 0.770 5.121 4.350 0.002 0.000 0.278 262 T C -0.387 174.200 174.700 -0.188 0.000 0.981 262 T CA -0.516 61.233 62.100 -0.585 0.000 0.973 262 T CB 1.426 69.896 68.868 -0.664 0.000 1.092 262 T HN 1.339 nan 8.240 nan 0.000 0.543 263 F N -1.912 117.849 119.950 -0.315 0.000 2.744 263 F HA 0.641 5.169 4.527 0.001 0.000 0.311 263 F C -0.142 175.583 175.800 -0.125 0.000 1.144 263 F CA -0.428 57.462 58.000 -0.184 0.000 0.938 263 F CB 1.095 40.002 39.000 -0.154 0.000 1.292 263 F HN 0.707 nan 8.300 nan 0.000 0.444 264 S N -1.482 114.262 115.700 0.074 0.000 2.976 264 S HA 0.360 4.832 4.470 0.002 0.000 0.252 264 S C -0.877 173.802 174.600 0.131 0.000 0.940 264 S CA -0.370 57.832 58.200 0.003 0.000 1.283 264 S CB -0.319 62.842 63.200 -0.064 0.000 1.194 264 S HN 0.701 nan 8.310 nan 0.000 0.662 265 E N 1.165 121.493 120.200 0.213 0.000 2.224 265 E HA 0.681 5.033 4.350 0.002 0.000 0.265 265 E C -1.502 175.128 176.600 0.050 0.000 0.878 265 E CA -0.814 55.649 56.400 0.106 0.000 0.759 265 E CB 2.496 32.221 29.700 0.043 0.000 1.164 265 E HN 0.204 nan 8.360 nan 0.000 0.414 266 V N 3.748 123.642 119.914 -0.032 0.000 2.888 266 V HA 0.482 4.604 4.120 0.002 0.000 0.309 266 V C -0.555 175.333 176.094 -0.344 0.000 1.114 266 V CA -0.767 61.371 62.300 -0.271 0.000 0.940 266 V CB 2.053 33.619 31.823 -0.428 0.000 1.021 266 V HN 0.608 nan 8.190 nan 0.000 0.426 267 I N 3.577 123.905 120.570 -0.403 0.000 2.406 267 I HA 0.516 4.687 4.170 0.002 0.000 0.290 267 I C -1.298 174.616 176.117 -0.340 0.000 0.999 267 I CA -0.256 60.901 61.300 -0.239 0.000 1.124 267 I CB 1.638 39.571 38.000 -0.112 0.000 1.289 267 I HN 0.446 nan 8.210 nan 0.000 0.441 268 F N 5.631 125.582 119.950 0.003 0.000 2.411 268 F HA 0.581 5.108 4.527 0.000 0.000 0.352 268 F C 0.545 176.346 175.800 0.001 0.000 1.123 268 F CA -0.553 57.450 58.000 0.003 0.000 1.044 268 F CB 0.973 39.981 39.000 0.013 0.000 1.135 268 F HN 0.317 nan 8.300 nan 0.000 0.461 269 R N 0.000 120.587 120.500 0.145 0.000 2.786 269 R HA 0.000 4.341 4.340 0.002 0.000 0.208 269 R CA 0.000 56.154 56.100 0.090 0.000 0.921 269 R CB 0.000 30.325 30.300 0.041 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535