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 3gjo_1_A DATA FIRST_RESID 192 DATA SEQUENCE EAAELMQQVN VLKLTVEDLE KERDFYFGKL RNIELICQEN EGENDPVLQR DATA SEQUENCE IVDILYATDE GFVIPD 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 192 E HA 0.000 nan 4.350 nan 0.000 0.291 192 E C 0.000 176.600 176.600 -0.001 0.000 1.382 192 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 192 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 193 A N 1.479 124.299 122.820 -0.001 0.000 1.902 193 A HA 0.174 4.493 4.320 -0.001 0.000 0.217 193 A C 2.372 179.956 177.584 -0.001 0.000 1.181 193 A CA 3.403 55.439 52.037 -0.001 0.000 0.623 193 A CB -1.190 17.809 19.000 -0.001 0.000 0.818 193 A HN 0.770 nan 8.150 nan 0.000 0.443 194 A N -0.913 121.906 122.820 -0.001 0.000 2.024 194 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 194 A C 2.045 179.628 177.584 -0.001 0.000 1.164 194 A CA 1.784 53.821 52.037 -0.001 0.000 0.643 194 A CB -0.329 18.671 19.000 -0.001 0.000 0.806 194 A HN 0.525 nan 8.150 nan 0.000 0.451 195 E N -0.041 120.158 120.200 -0.001 0.000 2.060 195 E HA -0.023 4.327 4.350 -0.001 0.000 0.189 195 E C 2.003 178.603 176.600 -0.000 0.000 0.974 195 E CA 0.739 57.139 56.400 -0.000 0.000 0.808 195 E CB -0.197 29.503 29.700 -0.000 0.000 0.768 195 E HN 0.635 nan 8.360 nan 0.000 0.453 196 L N 0.274 121.497 121.223 -0.000 0.000 2.093 196 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 196 L C 2.674 179.544 176.870 -0.001 0.000 1.085 196 L CA 0.819 55.658 54.840 -0.000 0.000 0.755 196 L CB -0.323 41.736 42.059 -0.001 0.000 0.904 196 L HN 0.176 nan 8.230 nan 0.000 0.435 197 M N -0.264 119.336 119.600 -0.001 0.000 2.213 197 M HA -0.214 4.265 4.480 -0.001 0.000 0.263 197 M C 2.173 178.472 176.300 -0.001 0.000 1.062 197 M CA 1.612 56.912 55.300 -0.001 0.000 1.105 197 M CB -0.290 32.309 32.600 -0.001 0.000 1.385 197 M HN 0.090 nan 8.290 nan 0.000 0.417 198 Q N 0.148 119.948 119.800 -0.001 0.000 2.061 198 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 198 Q C 1.952 177.951 176.000 -0.001 0.000 0.984 198 Q CA 2.140 57.942 55.803 -0.001 0.000 0.846 198 Q CB -0.347 28.391 28.738 -0.001 0.000 0.902 198 Q HN 0.688 nan 8.270 nan 0.000 0.421 199 Q N -0.936 118.864 119.800 -0.000 0.000 2.050 199 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 199 Q C 2.145 178.145 176.000 0.000 0.000 0.980 199 Q CA 1.728 57.531 55.803 0.000 0.000 0.840 199 Q CB -0.111 28.628 28.738 0.001 0.000 0.898 199 Q HN 0.275 nan 8.270 nan 0.000 0.424 200 V N 1.978 121.892 119.914 -0.000 0.000 2.255 200 V HA -0.308 3.811 4.120 -0.001 0.000 0.247 200 V C 1.768 177.862 176.094 -0.001 0.000 1.051 200 V CA 2.059 64.358 62.300 -0.001 0.000 1.018 200 V CB -0.743 31.079 31.823 -0.001 0.000 0.641 200 V HN 0.383 nan 8.190 nan 0.000 0.445 201 N N 0.137 118.836 118.700 -0.001 0.000 2.094 201 N HA -0.148 4.592 4.740 -0.001 0.000 0.191 201 N C 1.674 177.183 175.510 -0.002 0.000 1.023 201 N CA 1.486 54.535 53.050 -0.002 0.000 0.857 201 N CB -0.705 37.781 38.487 -0.002 0.000 1.013 201 N HN 0.375 nan 8.380 nan 0.000 0.426 202 V N 0.950 120.864 119.914 -0.001 0.000 2.379 202 V HA -0.089 4.030 4.120 -0.001 0.000 0.245 202 V C 2.303 178.397 176.094 -0.000 0.000 1.044 202 V CA 1.014 63.313 62.300 -0.001 0.000 1.036 202 V CB -0.420 31.404 31.823 0.000 0.000 0.664 202 V HN 0.220 nan 8.190 nan 0.000 0.453 203 L N -0.548 120.675 121.223 0.000 0.000 2.093 203 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 203 L C 2.603 179.473 176.870 0.001 0.000 1.085 203 L CA 1.562 56.403 54.840 0.002 0.000 0.755 203 L CB -0.482 41.578 42.059 0.002 0.000 0.904 203 L HN 0.266 nan 8.230 nan 0.000 0.435 204 K N -0.034 120.365 120.400 -0.001 0.000 2.097 204 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 204 K C 2.015 178.614 176.600 -0.003 0.000 1.049 204 K CA 1.160 57.446 56.287 -0.002 0.000 0.933 204 K CB -0.151 32.348 32.500 -0.003 0.000 0.717 204 K HN 0.312 nan 8.250 nan 0.000 0.442 205 L N 0.423 121.644 121.223 -0.003 0.000 2.217 205 L HA -0.104 4.235 4.340 -0.001 0.000 0.211 205 L C 2.244 179.111 176.870 -0.005 0.000 1.107 205 L CA 0.904 55.741 54.840 -0.005 0.000 0.783 205 L CB -0.599 41.456 42.059 -0.006 0.000 0.919 205 L HN 0.172 nan 8.230 nan 0.000 0.442 206 T N -0.313 114.240 114.554 -0.001 0.000 2.777 206 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 206 T C 2.076 176.778 174.700 0.003 0.000 1.040 206 T CA 1.140 63.242 62.100 0.002 0.000 1.141 206 T CB -0.161 68.710 68.868 0.005 0.000 0.868 206 T HN 0.042 nan 8.240 nan 0.000 0.444 207 V N 1.902 121.817 119.914 0.003 0.000 2.332 207 V HA -0.161 3.959 4.120 -0.001 0.000 0.248 207 V C 2.663 178.758 176.094 0.001 0.000 1.055 207 V CA 1.611 63.914 62.300 0.004 0.000 1.038 207 V CB -0.493 31.331 31.823 0.002 0.000 0.651 207 V HN 0.463 nan 8.190 nan 0.000 0.450 208 E N -0.300 119.897 120.200 -0.004 0.000 2.152 208 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 208 E C 1.959 178.551 176.600 -0.013 0.000 0.983 208 E CA 1.080 57.475 56.400 -0.008 0.000 0.818 208 E CB -0.353 29.341 29.700 -0.010 0.000 0.758 208 E HN 0.613 nan 8.360 nan 0.000 0.467 209 D N 0.782 121.174 120.400 -0.014 0.000 2.144 209 D HA -0.079 4.560 4.640 -0.001 0.000 0.200 209 D C 2.210 178.499 176.300 -0.018 0.000 0.978 209 D CA 0.555 54.542 54.000 -0.022 0.000 0.833 209 D CB -0.104 40.685 40.800 -0.019 0.000 0.961 209 D HN 0.156 nan 8.370 nan 0.000 0.470 210 L N 0.804 122.027 121.223 -0.000 0.000 2.056 210 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 210 L C 2.357 179.235 176.870 0.015 0.000 1.078 210 L CA 1.004 55.853 54.840 0.015 0.000 0.749 210 L CB -0.264 41.813 42.059 0.030 0.000 0.901 210 L HN -0.024 nan 8.230 nan 0.000 0.433 211 E N 0.154 120.358 120.200 0.008 0.000 2.085 211 E HA -0.301 4.049 4.350 -0.001 0.000 0.194 211 E C 2.129 178.731 176.600 0.004 0.000 0.994 211 E CA 1.360 57.764 56.400 0.007 0.000 0.801 211 E CB -0.050 29.650 29.700 -0.000 0.000 0.743 211 E HN 0.311 nan 8.360 nan 0.000 0.453 212 K N 1.089 121.482 120.400 -0.013 0.000 2.063 212 K HA -0.254 4.065 4.320 -0.001 0.000 0.208 212 K C 2.142 178.715 176.600 -0.045 0.000 1.048 212 K CA 1.756 58.026 56.287 -0.028 0.000 0.928 212 K CB 0.026 32.491 32.500 -0.058 0.000 0.713 212 K HN 0.057 nan 8.250 nan 0.000 0.442 213 E N 0.268 120.425 120.200 -0.073 0.000 2.072 213 E HA -0.186 4.163 4.350 -0.001 0.000 0.190 213 E C 2.214 178.720 176.600 -0.158 0.000 0.982 213 E CA 0.570 56.870 56.400 -0.167 0.000 0.803 213 E CB -0.029 29.610 29.700 -0.101 0.000 0.755 213 E HN 0.201 nan 8.360 nan 0.000 0.453 214 R N 0.512 121.017 120.500 0.009 0.000 2.091 214 R HA -0.163 4.177 4.340 -0.001 0.000 0.238 214 R C 1.368 177.752 176.300 0.141 0.000 1.136 214 R CA 1.921 58.087 56.100 0.109 0.000 0.959 214 R CB -0.161 30.200 30.300 0.102 0.000 0.856 214 R HN 0.223 nan 8.270 nan 0.000 0.437 215 D N -0.203 120.259 120.400 0.103 0.000 2.178 215 D HA -0.156 4.483 4.640 -0.001 0.000 0.202 215 D C 1.540 177.963 176.300 0.204 0.000 0.974 215 D CA 0.777 54.871 54.000 0.157 0.000 0.841 215 D CB -0.279 40.584 40.800 0.105 0.000 0.953 215 D HN 0.191 nan 8.370 nan 0.000 0.478 216 F N 0.926 120.837 119.950 -0.065 0.000 2.113 216 F HA -0.230 4.296 4.527 -0.001 0.000 0.297 216 F C 1.961 177.761 175.800 0.000 0.000 1.103 216 F CA 1.256 59.191 58.000 -0.109 0.000 1.248 216 F CB -0.456 38.367 39.000 -0.295 0.000 0.999 216 F HN -0.117 nan 8.300 nan 0.000 0.475 217 Y N -0.946 119.385 120.300 0.052 0.000 2.163 217 Y HA -0.173 4.377 4.550 -0.001 0.000 0.288 217 Y C 2.400 178.278 175.900 -0.037 0.000 1.136 217 Y CA 1.133 59.189 58.100 -0.073 0.000 1.147 217 Y CB -1.712 36.769 38.460 0.035 0.000 0.987 217 Y HN 0.197 nan 8.280 nan 0.000 0.509 218 F N 0.583 120.592 119.950 0.099 0.000 2.171 218 F HA -0.084 4.443 4.527 -0.000 0.000 0.300 218 F C 2.333 178.137 175.800 0.008 0.000 1.090 218 F CA 1.622 59.651 58.000 0.049 0.000 1.293 218 F CB -0.579 38.457 39.000 0.061 0.000 1.013 218 F HN 0.009 nan 8.300 nan 0.000 0.486 219 G N 0.050 108.870 108.800 0.033 0.000 2.422 219 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 219 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 219 G C 1.728 176.528 174.900 -0.166 0.000 1.140 219 G CA 0.648 45.708 45.100 -0.067 0.000 0.775 219 G HN 0.319 nan 8.290 nan 0.000 0.545 220 K N -0.047 120.234 120.400 -0.199 0.000 2.032 220 K HA 0.021 4.340 4.320 -0.001 0.000 0.209 220 K C 2.467 178.948 176.600 -0.199 0.000 1.048 220 K CA 0.951 57.112 56.287 -0.208 0.000 0.927 220 K CB -0.343 32.017 32.500 -0.234 0.000 0.712 220 K HN 0.275 nan 8.250 nan 0.000 0.441 221 L N 0.621 121.703 121.223 -0.235 0.000 2.131 221 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 221 L C 2.548 179.231 176.870 -0.313 0.000 1.092 221 L CA 0.912 55.587 54.840 -0.273 0.000 0.759 221 L CB -0.374 41.503 42.059 -0.304 0.000 0.903 221 L HN 0.119 nan 8.230 nan 0.000 0.435 222 R N 0.034 120.300 120.500 -0.391 0.000 2.090 222 R HA -0.047 4.292 4.340 -0.001 0.000 0.228 222 R C 1.978 178.178 176.300 -0.167 0.000 1.110 222 R CA 0.820 56.737 56.100 -0.305 0.000 0.973 222 R CB -0.634 29.481 30.300 -0.309 0.000 0.869 222 R HN 0.461 nan 8.270 nan 0.000 0.440 223 N N 0.900 119.510 118.700 -0.150 0.000 2.142 223 N HA -0.076 4.663 4.740 -0.001 0.000 0.186 223 N C 1.995 177.445 175.510 -0.099 0.000 1.023 223 N CA 0.961 53.950 53.050 -0.102 0.000 0.852 223 N CB -0.106 38.327 38.487 -0.090 0.000 0.998 223 N HN 0.204 nan 8.380 nan 0.000 0.424 224 I N 1.450 121.945 120.570 -0.125 0.000 2.208 224 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 224 I C 2.460 178.507 176.117 -0.117 0.000 1.097 224 I CA 1.138 62.366 61.300 -0.120 0.000 1.363 224 I CB -0.244 37.672 38.000 -0.141 0.000 1.051 224 I HN 0.222 nan 8.210 nan 0.000 0.413 225 E N 1.353 121.474 120.200 -0.131 0.000 2.204 225 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 225 E C 2.279 178.849 176.600 -0.050 0.000 0.989 225 E CA 0.837 57.175 56.400 -0.103 0.000 0.824 225 E CB 0.060 29.709 29.700 -0.084 0.000 0.756 225 E HN 0.492 nan 8.360 nan 0.000 0.477 226 L N 0.134 121.326 121.223 -0.052 0.000 2.023 226 L HA -0.148 4.192 4.340 -0.001 0.000 0.205 226 L C 2.481 179.333 176.870 -0.030 0.000 1.073 226 L CA 0.563 55.385 54.840 -0.030 0.000 0.745 226 L CB -0.354 41.688 42.059 -0.029 0.000 0.900 226 L HN 0.158 nan 8.230 nan 0.000 0.435 227 I N -0.431 120.114 120.570 -0.042 0.000 2.248 227 I HA -0.354 3.815 4.170 -0.001 0.000 0.248 227 I C 2.584 178.678 176.117 -0.038 0.000 1.107 227 I CA 1.401 62.678 61.300 -0.039 0.000 1.373 227 I CB -0.416 37.556 38.000 -0.047 0.000 1.055 227 I HN 0.358 nan 8.210 nan 0.000 0.418 228 C N -0.643 118.628 119.300 -0.049 0.000 2.462 228 C HA -0.161 4.298 4.460 -0.001 0.000 0.278 228 C C 2.762 177.741 174.990 -0.019 0.000 1.253 228 C CA 0.616 59.607 59.018 -0.045 0.000 1.713 228 C CB -1.096 26.597 27.740 -0.078 0.000 2.049 228 C HN 0.514 nan 8.230 nan 0.000 0.477 229 Q N 0.401 120.198 119.800 -0.004 0.000 2.135 229 Q HA -0.219 4.121 4.340 -0.001 0.000 0.204 229 Q C 2.179 178.182 176.000 0.005 0.000 0.981 229 Q CA 1.503 57.315 55.803 0.015 0.000 0.856 229 Q CB -0.292 28.462 28.738 0.027 0.000 0.902 229 Q HN 0.656 nan 8.270 nan 0.000 0.425 230 E N 0.365 120.563 120.200 -0.003 0.000 2.511 230 E HA -0.110 4.240 4.350 -0.001 0.000 0.196 230 E C -0.032 176.563 176.600 -0.007 0.000 1.066 230 E CA 0.487 56.884 56.400 -0.005 0.000 0.871 230 E CB 0.241 29.936 29.700 -0.008 0.000 0.863 230 E HN 0.348 nan 8.360 nan 0.000 0.520 231 N N 0.960 119.654 118.700 -0.009 0.000 2.517 231 N HA 0.027 4.766 4.740 -0.001 0.000 0.285 231 N C 0.013 175.519 175.510 -0.007 0.000 1.528 231 N CA -0.063 52.981 53.050 -0.010 0.000 0.892 231 N CB 0.782 39.260 38.487 -0.015 0.000 1.356 231 N HN 0.170 nan 8.380 nan 0.000 0.495 232 E N 0.164 120.364 120.200 -0.001 0.000 2.502 232 E HA 0.042 4.392 4.350 -0.001 0.000 0.194 232 E C 1.588 178.190 176.600 0.003 0.000 1.062 232 E CA 0.107 56.509 56.400 0.003 0.000 0.867 232 E CB 0.212 29.919 29.700 0.012 0.000 0.888 232 E HN 0.398 nan 8.360 nan 0.000 0.510 233 G N 0.381 109.181 108.800 0.000 0.000 2.545 233 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.212 233 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.212 233 G C 1.155 176.053 174.900 -0.002 0.000 1.144 233 G CA -0.073 45.027 45.100 -0.000 0.000 0.813 233 G HN 0.211 nan 8.290 nan 0.000 0.531 234 E N 0.583 120.780 120.200 -0.004 0.000 2.268 234 E HA -0.066 4.283 4.350 -0.001 0.000 0.195 234 E C 0.631 177.228 176.600 -0.006 0.000 0.995 234 E CA 0.235 56.631 56.400 -0.006 0.000 0.836 234 E CB 0.013 29.707 29.700 -0.009 0.000 0.763 234 E HN 0.206 nan 8.360 nan 0.000 0.491 235 N N 1.638 120.335 118.700 -0.005 0.000 2.741 235 N HA -0.169 4.571 4.740 -0.001 0.000 0.250 235 N C -0.873 174.633 175.510 -0.007 0.000 1.115 235 N CA 1.048 54.095 53.050 -0.004 0.000 0.724 235 N CB -1.181 37.305 38.487 -0.003 0.000 1.090 235 N HN 0.256 nan 8.380 nan 0.000 0.558 236 D N 0.366 120.760 120.400 -0.011 0.000 2.371 236 D HA 0.192 4.832 4.640 -0.001 0.000 0.256 236 D C -1.284 175.006 176.300 -0.016 0.000 1.193 236 D CA -1.712 52.280 54.000 -0.014 0.000 0.881 236 D CB 0.937 41.727 40.800 -0.017 0.000 1.143 236 D HN 0.076 nan 8.370 nan 0.000 0.473 237 P HA -0.096 nan 4.420 nan 0.000 0.226 237 P C 1.263 178.550 177.300 -0.023 0.000 1.153 237 P CA 0.356 63.446 63.100 -0.016 0.000 0.777 237 P CB 0.329 32.022 31.700 -0.013 0.000 0.794 238 V N -0.894 119.006 119.914 -0.024 0.000 2.358 238 V HA -0.199 3.921 4.120 -0.001 0.000 0.246 238 V C 2.236 178.306 176.094 -0.040 0.000 1.047 238 V CA 1.522 63.804 62.300 -0.030 0.000 1.035 238 V CB -1.256 30.551 31.823 -0.028 0.000 0.658 238 V HN 0.030 nan 8.190 nan 0.000 0.452 239 L N -0.065 121.134 121.223 -0.039 0.000 2.201 239 L HA -0.135 4.205 4.340 -0.001 0.000 0.212 239 L C 2.497 179.334 176.870 -0.056 0.000 1.105 239 L CA 1.516 56.326 54.840 -0.050 0.000 0.775 239 L CB -0.692 41.342 42.059 -0.042 0.000 0.913 239 L HN 0.353 nan 8.230 nan 0.000 0.440 240 Q N -0.362 119.414 119.800 -0.040 0.000 2.172 240 Q HA -0.129 4.210 4.340 -0.001 0.000 0.200 240 Q C 2.205 178.178 176.000 -0.044 0.000 0.964 240 Q CA 1.327 57.109 55.803 -0.035 0.000 0.855 240 Q CB 0.002 28.730 28.738 -0.017 0.000 0.918 240 Q HN 0.225 nan 8.270 nan 0.000 0.444 241 R N -0.013 120.460 120.500 -0.045 0.000 2.096 241 R HA -0.030 4.309 4.340 -0.001 0.000 0.235 241 R C 2.241 178.497 176.300 -0.072 0.000 1.127 241 R CA 1.264 57.335 56.100 -0.048 0.000 0.968 241 R CB -0.650 29.625 30.300 -0.042 0.000 0.861 241 R HN 0.407 nan 8.270 nan 0.000 0.440 242 I N 0.027 120.544 120.570 -0.089 0.000 2.353 242 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 242 I C 2.403 178.408 176.117 -0.186 0.000 1.119 242 I CA 0.602 61.829 61.300 -0.122 0.000 1.417 242 I CB -0.169 37.764 38.000 -0.113 0.000 1.078 242 I HN -0.096 nan 8.210 nan 0.000 0.421 243 V N 1.007 120.804 119.914 -0.195 0.000 2.515 243 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 243 V C 1.960 177.871 176.094 -0.306 0.000 1.058 243 V CA 2.014 64.115 62.300 -0.332 0.000 1.064 243 V CB -0.485 31.217 31.823 -0.201 0.000 0.675 243 V HN 0.406 nan 8.190 nan 0.000 0.461 244 D N -0.040 120.283 120.400 -0.129 0.000 2.097 244 D HA -0.159 4.481 4.640 -0.001 0.000 0.195 244 D C 2.062 178.321 176.300 -0.069 0.000 0.989 244 D CA 1.722 55.693 54.000 -0.049 0.000 0.827 244 D CB -0.125 40.660 40.800 -0.026 0.000 0.966 244 D HN 0.442 nan 8.370 nan 0.000 0.456 245 I N 0.731 121.236 120.570 -0.108 0.000 2.226 245 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 245 I C 2.520 178.559 176.117 -0.131 0.000 1.100 245 I CA 0.578 61.817 61.300 -0.102 0.000 1.374 245 I CB -0.077 37.860 38.000 -0.105 0.000 1.057 245 I HN -0.035 nan 8.210 nan 0.000 0.413 246 L N -0.559 120.518 121.223 -0.243 0.000 2.042 246 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 246 L C 2.086 178.878 176.870 -0.130 0.000 1.076 246 L CA 1.535 56.194 54.840 -0.301 0.000 0.749 246 L CB -0.518 41.179 42.059 -0.604 0.000 0.893 246 L HN 0.277 nan 8.230 nan 0.000 0.432 247 Y N -0.446 119.838 120.300 -0.026 0.000 2.466 247 Y HA 0.309 4.858 4.550 -0.001 0.000 0.272 247 Y C 1.283 177.181 175.900 -0.003 0.000 1.169 247 Y CA -0.864 57.231 58.100 -0.008 0.000 1.285 247 Y CB -1.018 37.440 38.460 -0.003 0.000 1.078 247 Y HN -0.018 nan 8.280 nan 0.000 0.523 248 A N 1.146 124.030 122.820 0.106 0.000 2.520 248 A HA 0.367 4.687 4.320 -0.001 0.000 0.245 248 A C 0.928 178.545 177.584 0.055 0.000 1.072 248 A CA 0.219 52.293 52.037 0.061 0.000 0.761 248 A CB -0.238 18.770 19.000 0.013 0.000 1.004 248 A HN 0.341 nan 8.150 nan 0.000 0.499 249 T N 0.035 114.631 114.554 0.069 0.000 2.884 249 T HA 0.685 5.034 4.350 -0.001 0.000 0.277 249 T C -0.283 174.469 174.700 0.088 0.000 0.976 249 T CA -0.479 61.678 62.100 0.095 0.000 0.956 249 T CB 1.564 70.506 68.868 0.122 0.000 1.113 249 T HN 0.665 nan 8.240 nan 0.000 0.554 250 D N -1.350 119.156 120.400 0.176 0.000 2.895 250 D HA 0.174 4.814 4.640 -0.001 0.000 0.320 250 D C -0.939 175.527 176.300 0.277 0.000 1.249 250 D CA -0.524 53.591 54.000 0.191 0.000 0.997 250 D CB 1.725 42.618 40.800 0.155 0.000 1.430 250 D HN 0.618 nan 8.370 nan 0.000 0.558 251 E N 0.168 120.507 120.200 0.232 0.000 2.493 251 E HA 0.353 4.703 4.350 -0.001 0.000 0.255 251 E C 0.664 177.312 176.600 0.081 0.000 0.999 251 E CA 0.519 57.002 56.400 0.140 0.000 0.934 251 E CB 0.104 29.862 29.700 0.097 0.000 0.940 251 E HN 0.718 nan 8.360 nan 0.000 0.473 252 G N 3.107 111.873 108.800 -0.057 0.000 2.198 252 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.257 252 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.257 252 G C -0.435 174.109 174.900 -0.594 0.000 1.042 252 G CA -0.173 44.746 45.100 -0.302 0.000 0.791 252 G HN 0.374 nan 8.290 nan 0.000 0.502 253 F N -0.838 119.126 119.950 0.023 0.000 2.585 253 F HA 0.603 5.130 4.527 -0.000 0.000 0.319 253 F C 0.284 176.103 175.800 0.032 0.000 1.165 253 F CA -0.791 57.228 58.000 0.032 0.000 0.949 253 F CB 2.197 41.224 39.000 0.044 0.000 1.218 253 F HN 0.400 nan 8.300 nan 0.000 0.453 254 V N 1.031 121.057 119.914 0.187 0.000 2.960 254 V HA 0.618 4.738 4.120 -0.001 0.000 0.315 254 V C -0.163 175.995 176.094 0.108 0.000 1.087 254 V CA -1.112 61.255 62.300 0.111 0.000 0.982 254 V CB 2.082 33.937 31.823 0.053 0.000 1.039 254 V HN 0.498 nan 8.190 nan 0.000 0.437 255 I N 3.969 124.578 120.570 0.066 0.000 2.598 255 I HA 0.230 4.399 4.170 -0.001 0.000 0.284 255 I C -1.679 174.455 176.117 0.027 0.000 1.140 255 I CA -1.153 60.167 61.300 0.033 0.000 1.420 255 I CB 0.309 38.299 38.000 -0.016 0.000 1.387 255 I HN 0.654 nan 8.210 nan 0.000 0.553 256 P HA 0.213 nan 4.420 nan 0.000 0.267 256 P C -0.533 176.772 177.300 0.007 0.000 1.205 256 P CA 0.083 63.203 63.100 0.032 0.000 0.765 256 P CB 1.640 33.374 31.700 0.057 0.000 0.828 257 D N 0.000 120.404 120.400 0.007 0.000 6.856 257 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 257 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 257 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683