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 3ibf_1_B DATA FIRST_RESID 212 DATA SEQUENCE KIPVEADFLF AYSTVPGYYS WRSPGRGSWF VQALCSILEE HGKDLEIMQI DATA SEQUENCE LTRVNDRVAR HFESQSDDPH FHEKKQIPCV VSMLTKELYF SQ 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 212 K HA 0.000 nan 4.320 nan 0.000 0.191 212 K C 0.000 176.612 176.600 0.021 0.000 0.988 212 K CA 0.000 56.297 56.287 0.017 0.000 0.838 212 K CB 0.000 32.510 32.500 0.016 0.000 1.064 213 I N 0.668 121.254 120.570 0.025 0.000 2.646 213 I HA 0.668 4.840 4.170 0.003 0.000 0.299 213 I C -2.330 173.811 176.117 0.041 0.000 1.036 213 I CA -2.323 58.996 61.300 0.032 0.000 1.074 213 I CB 1.524 39.544 38.000 0.033 0.000 1.258 213 I HN 0.383 nan 8.210 nan 0.000 0.430 214 P HA 0.040 nan 4.420 nan 0.000 0.267 214 P C 0.867 178.213 177.300 0.077 0.000 1.200 214 P CA -0.498 62.635 63.100 0.055 0.000 0.772 214 P CB 0.866 32.599 31.700 0.056 0.000 0.855 215 V N -0.837 119.122 119.914 0.075 0.000 3.461 215 V HA -0.003 4.119 4.120 0.003 0.000 0.267 215 V C 1.096 177.279 176.094 0.149 0.000 1.186 215 V CA 1.198 63.560 62.300 0.103 0.000 1.154 215 V CB -0.649 31.217 31.823 0.073 0.000 0.802 215 V HN 0.372 nan 8.190 nan 0.000 0.474 216 E N 1.136 121.405 120.200 0.115 0.000 2.460 216 E HA 0.414 4.766 4.350 0.003 0.000 0.200 216 E C 1.245 177.997 176.600 0.254 0.000 1.011 216 E CA 0.655 57.108 56.400 0.090 0.000 0.912 216 E CB 0.731 30.437 29.700 0.009 0.000 0.953 216 E HN 0.737 nan 8.360 nan 0.000 0.494 217 A N 1.695 124.652 122.820 0.227 0.000 2.406 217 A HA 0.080 4.402 4.320 0.003 0.000 0.243 217 A C 0.270 177.996 177.584 0.237 0.000 1.082 217 A CA 0.188 52.346 52.037 0.202 0.000 0.786 217 A CB 0.101 19.169 19.000 0.113 0.000 1.029 217 A HN 0.256 nan 8.150 nan 0.000 0.495 218 D N -1.562 118.922 120.400 0.141 0.000 2.981 218 D HA -0.157 4.485 4.640 0.003 0.000 0.223 218 D C -0.720 175.552 176.300 -0.048 0.000 1.151 218 D CA 1.338 55.355 54.000 0.028 0.000 0.827 218 D CB -1.713 39.060 40.800 -0.044 0.000 1.101 218 D HN 0.375 nan 8.370 nan 0.000 0.426 219 F N 0.105 120.038 119.950 -0.027 0.000 2.470 219 F HA 0.674 5.202 4.527 0.002 0.000 0.329 219 F C 0.528 176.239 175.800 -0.149 0.000 1.072 219 F CA -0.822 57.103 58.000 -0.124 0.000 0.989 219 F CB 1.677 40.650 39.000 -0.046 0.000 1.193 219 F HN -0.083 nan 8.300 nan 0.000 0.481 220 L N 3.218 124.339 121.223 -0.171 0.000 2.505 220 L HA 0.571 4.913 4.340 0.003 0.000 0.266 220 L C -1.973 174.688 176.870 -0.349 0.000 0.954 220 L CA -0.285 54.489 54.840 -0.111 0.000 0.852 220 L CB 1.181 43.210 42.059 -0.049 0.000 1.282 220 L HN 0.453 nan 8.230 nan 0.000 0.403 221 F N 4.006 123.981 119.950 0.041 0.000 2.482 221 F HA 0.752 5.280 4.527 0.002 0.000 0.331 221 F C 0.373 176.101 175.800 -0.121 0.000 1.115 221 F CA -0.601 57.329 58.000 -0.117 0.000 0.955 221 F CB 2.164 41.049 39.000 -0.191 0.000 1.136 221 F HN 0.499 nan 8.300 nan 0.000 0.452 222 A N 3.972 126.776 122.820 -0.026 0.000 2.293 222 A HA 0.661 4.983 4.320 0.003 0.000 0.312 222 A C -1.623 175.905 177.584 -0.094 0.000 1.309 222 A CA -0.479 51.608 52.037 0.084 0.000 0.839 222 A CB -0.114 19.036 19.000 0.250 0.000 1.155 222 A HN 0.695 nan 8.150 nan 0.000 0.501 223 Y N 1.451 121.719 120.300 -0.052 0.000 2.334 223 Y HA 0.264 4.816 4.550 0.003 0.000 0.328 223 Y C 1.844 177.336 175.900 -0.680 0.000 1.130 223 Y CA 0.404 58.356 58.100 -0.246 0.000 1.163 223 Y CB 1.722 40.103 38.460 -0.131 0.000 1.207 223 Y HN 0.808 nan 8.280 nan 0.000 0.471 224 S N -0.275 114.949 115.700 -0.793 0.000 2.469 224 S HA -0.067 4.405 4.470 0.003 0.000 0.238 224 S C 0.692 175.035 174.600 -0.428 0.000 0.998 224 S CA 1.148 58.648 58.200 -1.167 0.000 0.957 224 S CB -0.151 62.695 63.200 -0.591 0.000 0.764 224 S HN 0.713 nan 8.310 nan 0.000 0.514 225 T N 0.405 114.832 114.554 -0.212 0.000 2.821 225 T HA 0.515 4.867 4.350 0.003 0.000 0.306 225 T C -0.672 173.982 174.700 -0.077 0.000 1.313 225 T CA -0.353 61.688 62.100 -0.097 0.000 1.012 225 T CB 1.404 70.236 68.868 -0.061 0.000 1.298 225 T HN 0.495 nan 8.240 nan 0.000 0.502 226 V N 1.244 121.109 119.914 -0.081 0.000 3.003 226 V HA 0.578 4.700 4.120 0.003 0.000 0.305 226 V C -2.467 173.623 176.094 -0.005 0.000 1.078 226 V CA -1.832 60.420 62.300 -0.080 0.000 1.083 226 V CB -0.402 31.338 31.823 -0.138 0.000 1.039 226 V HN 0.747 nan 8.190 nan 0.000 0.481 227 P HA 0.281 nan 4.420 nan 0.000 0.258 227 P C 0.926 178.280 177.300 0.089 0.000 1.187 227 P CA 1.790 64.863 63.100 -0.045 0.000 0.767 227 P CB 0.327 31.975 31.700 -0.087 0.000 0.770 228 G N 1.643 110.464 108.800 0.035 0.000 2.254 228 G HA2 -0.242 3.720 3.960 0.003 0.000 0.225 228 G HA3 -0.242 3.720 3.960 0.003 0.000 0.225 228 G C -0.100 174.763 174.900 -0.062 0.000 1.003 228 G CA -0.474 44.609 45.100 -0.027 0.000 0.622 228 G HN 0.401 nan 8.290 nan 0.000 0.507 229 Y N -0.262 120.025 120.300 -0.022 0.000 2.408 229 Y HA 0.651 5.203 4.550 0.003 0.000 0.324 229 Y C 0.655 176.569 175.900 0.024 0.000 1.302 229 Y CA -1.074 57.036 58.100 0.017 0.000 1.384 229 Y CB 0.396 38.879 38.460 0.038 0.000 1.367 229 Y HN 0.218 nan 8.280 nan 0.000 0.525 230 Y N 0.121 120.451 120.300 0.050 0.000 2.299 230 Y HA 0.345 4.897 4.550 0.003 0.000 0.326 230 Y C 0.094 175.865 175.900 -0.216 0.000 1.164 230 Y CA -0.282 57.723 58.100 -0.159 0.000 1.234 230 Y CB 0.960 39.233 38.460 -0.311 0.000 1.219 230 Y HN 0.486 nan 8.280 nan 0.000 0.497 231 S N 6.201 121.325 115.700 -0.959 0.000 2.422 231 S HA 0.291 4.763 4.470 0.003 0.000 0.308 231 S C -1.367 172.497 174.600 -1.227 0.000 1.097 231 S CA -0.634 57.101 58.200 -0.774 0.000 1.099 231 S CB 0.024 62.952 63.200 -0.454 0.000 0.976 231 S HN 0.634 nan 8.310 nan 0.000 0.471 232 W N 4.190 124.940 121.300 -0.916 0.000 2.266 232 W HA 0.504 5.166 4.660 0.003 0.000 0.317 232 W C 0.838 176.750 176.519 -1.012 0.000 1.310 232 W CA -0.512 56.150 57.345 -1.139 0.000 1.207 232 W CB 0.462 28.707 29.460 -2.024 0.000 1.199 232 W HN 0.505 nan 8.180 nan 0.000 0.544 233 R N 2.463 122.692 120.500 -0.452 0.000 2.515 233 R HA 0.364 4.705 4.340 0.003 0.000 0.291 233 R C -0.929 175.331 176.300 -0.068 0.000 1.046 233 R CA -0.571 55.376 56.100 -0.255 0.000 0.914 233 R CB 1.638 31.830 30.300 -0.180 0.000 1.191 233 R HN 0.376 nan 8.270 nan 0.000 0.435 234 S N 5.144 120.859 115.700 0.024 0.000 2.400 234 S HA 0.257 4.729 4.470 0.003 0.000 0.295 234 S C -1.700 172.955 174.600 0.092 0.000 1.113 234 S CA -1.648 56.630 58.200 0.130 0.000 1.064 234 S CB 1.138 64.480 63.200 0.237 0.000 0.990 234 S HN 0.552 nan 8.310 nan 0.000 0.502 235 P HA -0.050 nan 4.420 nan 0.000 0.221 235 P C 1.121 178.458 177.300 0.062 0.000 1.141 235 P CA 1.002 64.135 63.100 0.056 0.000 0.794 235 P CB 0.055 31.786 31.700 0.050 0.000 0.764 236 G N -1.373 107.477 108.800 0.083 0.000 2.720 236 G HA2 -0.021 3.941 3.960 0.003 0.000 0.204 236 G HA3 -0.021 3.941 3.960 0.003 0.000 0.204 236 G C 1.366 176.320 174.900 0.090 0.000 1.113 236 G CA -0.023 45.125 45.100 0.080 0.000 0.805 236 G HN 0.182 nan 8.290 nan 0.000 0.536 237 R N -0.075 120.496 120.500 0.120 0.000 2.543 237 R HA 0.406 4.748 4.340 0.003 0.000 0.323 237 R C 0.924 177.303 176.300 0.132 0.000 1.002 237 R CA 0.333 56.514 56.100 0.133 0.000 1.106 237 R CB 0.888 31.297 30.300 0.183 0.000 1.280 237 R HN 0.420 nan 8.270 nan 0.000 0.549 238 G N 1.097 109.958 108.800 0.101 0.000 2.855 238 G HA2 -0.309 3.653 3.960 0.003 0.000 0.352 238 G HA3 -0.309 3.653 3.960 0.003 0.000 0.352 238 G C -0.116 174.833 174.900 0.082 0.000 1.415 238 G CA -0.335 44.811 45.100 0.077 0.000 0.871 238 G HN 0.317 nan 8.290 nan 0.000 0.543 239 S N -0.559 115.163 115.700 0.038 0.000 2.589 239 S HA 0.324 4.796 4.470 0.003 0.000 0.265 239 S C 1.209 175.855 174.600 0.078 0.000 1.342 239 S CA 0.750 58.941 58.200 -0.014 0.000 1.005 239 S CB 0.735 63.928 63.200 -0.012 0.000 0.909 239 S HN 0.820 nan 8.310 nan 0.000 0.555 240 W N 0.564 121.716 121.300 -0.246 0.000 2.379 240 W HA 0.022 4.684 4.660 0.003 0.000 0.307 240 W C 2.106 178.544 176.519 -0.137 0.000 1.200 240 W CA -0.290 56.675 57.345 -0.633 0.000 1.297 240 W CB -1.647 27.160 29.460 -1.089 0.000 1.140 240 W HN 0.863 nan 8.180 nan 0.000 0.507 241 F N 0.997 121.009 119.950 0.103 0.000 2.069 241 F HA -0.241 4.288 4.527 0.003 0.000 0.298 241 F C 2.193 178.051 175.800 0.096 0.000 1.113 241 F CA 1.911 59.977 58.000 0.110 0.000 1.214 241 F CB -0.902 38.140 39.000 0.070 0.000 0.978 241 F HN -0.318 nan 8.300 nan 0.000 0.474 242 V N 0.435 120.368 119.914 0.032 0.000 2.358 242 V HA -0.314 3.808 4.120 0.003 0.000 0.246 242 V C 2.358 178.427 176.094 -0.043 0.000 1.047 242 V CA 2.178 64.427 62.300 -0.086 0.000 1.035 242 V CB -0.870 30.964 31.823 0.018 0.000 0.658 242 V HN 0.390 nan 8.190 nan 0.000 0.452 243 Q N -0.037 119.802 119.800 0.066 0.000 2.045 243 Q HA -0.247 4.095 4.340 0.003 0.000 0.206 243 Q C 2.443 178.491 176.000 0.080 0.000 0.991 243 Q CA 2.055 57.925 55.803 0.112 0.000 0.851 243 Q CB -0.477 28.414 28.738 0.256 0.000 0.911 243 Q HN 0.675 nan 8.270 nan 0.000 0.418 244 A N 0.788 123.680 122.820 0.121 0.000 1.902 244 A HA -0.185 4.137 4.320 0.003 0.000 0.217 244 A C 2.054 179.612 177.584 -0.044 0.000 1.181 244 A CA 1.305 53.390 52.037 0.079 0.000 0.623 244 A CB -0.670 18.439 19.000 0.181 0.000 0.818 244 A HN 0.351 nan 8.150 nan 0.000 0.443 245 L N -0.172 120.943 121.223 -0.180 0.000 2.046 245 L HA -0.163 4.179 4.340 0.003 0.000 0.208 245 L C 2.457 179.252 176.870 -0.125 0.000 1.077 245 L CA 2.156 56.855 54.840 -0.236 0.000 0.747 245 L CB -0.958 40.814 42.059 -0.479 0.000 0.896 245 L HN 0.472 nan 8.230 nan 0.000 0.432 246 C N -0.622 118.618 119.300 -0.100 0.000 2.453 246 C HA -0.118 4.344 4.460 0.003 0.000 0.277 246 C C 3.082 178.050 174.990 -0.037 0.000 1.262 246 C CA 1.033 60.014 59.018 -0.062 0.000 1.718 246 C CB -1.219 26.494 27.740 -0.044 0.000 2.031 246 C HN 0.789 nan 8.230 nan 0.000 0.480 247 S N 1.660 117.344 115.700 -0.026 0.000 2.356 247 S HA -0.116 4.356 4.470 0.003 0.000 0.223 247 S C 1.657 176.256 174.600 -0.002 0.000 1.032 247 S CA 1.479 59.667 58.200 -0.020 0.000 1.005 247 S CB -0.574 62.609 63.200 -0.029 0.000 0.867 247 S HN 0.454 nan 8.310 nan 0.000 0.449 248 I N 2.186 122.764 120.570 0.013 0.000 2.226 248 I HA -0.080 4.092 4.170 0.003 0.000 0.245 248 I C 2.503 178.667 176.117 0.078 0.000 1.100 248 I CA 1.059 62.400 61.300 0.068 0.000 1.374 248 I CB -1.482 36.548 38.000 0.051 0.000 1.057 248 I HN 0.307 nan 8.210 nan 0.000 0.413 249 L N 0.410 121.649 121.223 0.028 0.000 2.056 249 L HA -0.202 4.140 4.340 0.003 0.000 0.207 249 L C 2.613 179.487 176.870 0.007 0.000 1.078 249 L CA 1.394 56.249 54.840 0.025 0.000 0.749 249 L CB -0.499 41.545 42.059 -0.025 0.000 0.901 249 L HN 0.342 nan 8.230 nan 0.000 0.433 250 E N 0.353 120.543 120.200 -0.018 0.000 2.153 250 E HA -0.287 4.065 4.350 0.003 0.000 0.194 250 E C 1.973 178.539 176.600 -0.056 0.000 0.988 250 E CA 1.463 57.842 56.400 -0.034 0.000 0.811 250 E CB 0.117 29.795 29.700 -0.037 0.000 0.746 250 E HN 0.513 nan 8.360 nan 0.000 0.466 251 E N -1.455 118.699 120.200 -0.076 0.000 2.389 251 E HA -0.048 4.304 4.350 0.003 0.000 0.199 251 E C 0.846 177.208 176.600 -0.396 0.000 0.978 251 E CA 0.183 56.451 56.400 -0.219 0.000 0.912 251 E CB 0.405 29.961 29.700 -0.239 0.000 0.907 251 E HN 0.359 nan 8.360 nan 0.000 0.494 252 H N -1.986 117.099 119.070 0.026 0.000 3.540 252 H HA 0.185 4.743 4.556 0.003 0.000 0.259 252 H C 1.440 176.817 175.328 0.081 0.000 1.197 252 H CA 0.552 56.629 56.048 0.048 0.000 1.136 252 H CB 1.060 30.846 29.762 0.040 0.000 1.605 252 H HN 0.205 nan 8.280 nan 0.000 0.657 253 G N 1.407 110.308 108.800 0.168 0.000 2.485 253 G HA2 -0.248 3.714 3.960 0.003 0.000 0.221 253 G HA3 -0.248 3.714 3.960 0.003 0.000 0.221 253 G C 1.526 176.586 174.900 0.267 0.000 1.115 253 G CA 0.604 45.824 45.100 0.200 0.000 0.751 253 G HN 0.235 nan 8.290 nan 0.000 0.567 254 K N 0.204 120.721 120.400 0.196 0.000 2.358 254 K HA 0.076 4.398 4.320 0.003 0.000 0.197 254 K C 0.857 177.575 176.600 0.197 0.000 1.025 254 K CA 0.732 57.137 56.287 0.196 0.000 1.104 254 K CB 0.584 33.156 32.500 0.120 0.000 0.855 254 K HN 0.472 nan 8.250 nan 0.000 0.531 255 D N -0.132 120.401 120.400 0.221 0.000 2.498 255 D HA 0.053 4.694 4.640 0.003 0.000 0.223 255 D C 0.641 177.128 176.300 0.311 0.000 1.125 255 D CA -0.128 54.003 54.000 0.220 0.000 0.835 255 D CB 0.370 41.277 40.800 0.178 0.000 1.086 255 D HN -0.003 nan 8.370 nan 0.000 0.510 256 L N 1.035 122.417 121.223 0.266 0.000 2.334 256 L HA 0.323 4.665 4.340 0.003 0.000 0.272 256 L C 0.522 177.318 176.870 -0.123 0.000 1.020 256 L CA -0.939 53.987 54.840 0.143 0.000 0.812 256 L CB 2.297 44.370 42.059 0.022 0.000 1.264 256 L HN -0.106 nan 8.230 nan 0.000 0.439 257 E N 1.196 121.117 120.200 -0.466 0.000 2.383 257 E HA -0.011 4.341 4.350 0.003 0.000 0.264 257 E C 0.805 177.133 176.600 -0.454 0.000 1.050 257 E CA -0.204 55.621 56.400 -0.958 0.000 0.896 257 E CB 1.300 30.505 29.700 -0.824 0.000 0.982 257 E HN 0.496 nan 8.360 nan 0.000 0.424 258 I N 4.272 124.567 120.570 -0.459 0.000 2.143 258 I HA -0.364 3.808 4.170 0.003 0.000 0.245 258 I C 1.940 177.986 176.117 -0.117 0.000 1.068 258 I CA 1.702 62.862 61.300 -0.234 0.000 1.326 258 I CB -0.140 37.719 38.000 -0.234 0.000 1.028 258 I HN 0.591 nan 8.210 nan 0.000 0.412 259 M N -0.693 118.829 119.600 -0.131 0.000 2.159 259 M HA -0.212 4.270 4.480 0.003 0.000 0.263 259 M C 2.240 178.510 176.300 -0.050 0.000 1.063 259 M CA 1.576 56.838 55.300 -0.063 0.000 1.110 259 M CB -1.377 31.188 32.600 -0.058 0.000 1.374 259 M HN 0.404 nan 8.290 nan 0.000 0.411 260 Q N -0.067 119.682 119.800 -0.085 0.000 2.050 260 Q HA -0.124 4.217 4.340 0.003 0.000 0.202 260 Q C 2.165 178.139 176.000 -0.044 0.000 0.980 260 Q CA 1.314 57.078 55.803 -0.065 0.000 0.840 260 Q CB -0.159 28.528 28.738 -0.084 0.000 0.898 260 Q HN 0.479 nan 8.270 nan 0.000 0.424 261 I N 0.594 121.142 120.570 -0.037 0.000 2.127 261 I HA -0.315 3.857 4.170 0.003 0.000 0.241 261 I C 2.165 178.296 176.117 0.024 0.000 1.075 261 I CA 1.218 62.520 61.300 0.004 0.000 1.334 261 I CB -0.262 37.764 38.000 0.044 0.000 1.040 261 I HN 0.222 nan 8.210 nan 0.000 0.405 262 L N -0.120 121.125 121.223 0.037 0.000 2.201 262 L HA -0.173 4.169 4.340 0.003 0.000 0.212 262 L C 2.511 179.429 176.870 0.081 0.000 1.105 262 L CA 1.188 56.075 54.840 0.078 0.000 0.775 262 L CB -0.797 41.321 42.059 0.099 0.000 0.913 262 L HN 0.296 nan 8.230 nan 0.000 0.440 263 T N -0.848 113.733 114.554 0.044 0.000 2.812 263 T HA -0.103 4.249 4.350 0.003 0.000 0.264 263 T C 2.037 176.761 174.700 0.040 0.000 1.042 263 T CA 0.912 63.036 62.100 0.041 0.000 1.140 263 T CB -0.060 68.817 68.868 0.015 0.000 0.870 263 T HN 0.286 nan 8.240 nan 0.000 0.445 264 R N 0.549 121.061 120.500 0.020 0.000 2.081 264 R HA -0.037 4.305 4.340 0.003 0.000 0.235 264 R C 2.479 178.807 176.300 0.045 0.000 1.131 264 R CA 0.986 57.095 56.100 0.015 0.000 0.960 264 R CB -0.790 29.503 30.300 -0.012 0.000 0.856 264 R HN 0.250 nan 8.270 nan 0.000 0.436 265 V N 1.914 121.865 119.914 0.061 0.000 2.343 265 V HA -0.264 3.858 4.120 0.003 0.000 0.247 265 V C 1.811 177.998 176.094 0.155 0.000 1.051 265 V CA 1.762 64.116 62.300 0.090 0.000 1.036 265 V CB -0.605 31.255 31.823 0.062 0.000 0.654 265 V HN 0.316 nan 8.190 nan 0.000 0.451 266 N N 0.399 119.191 118.700 0.152 0.000 2.036 266 N HA -0.209 4.533 4.740 0.003 0.000 0.195 266 N C 1.684 177.269 175.510 0.125 0.000 1.037 266 N CA 2.040 55.183 53.050 0.156 0.000 0.855 266 N CB -0.554 38.002 38.487 0.115 0.000 1.033 266 N HN 0.656 nan 8.380 nan 0.000 0.423 267 D N 0.222 120.672 120.400 0.084 0.000 2.092 267 D HA -0.137 4.505 4.640 0.003 0.000 0.193 267 D C 2.083 178.422 176.300 0.065 0.000 0.994 267 D CA 1.079 55.113 54.000 0.058 0.000 0.828 267 D CB 0.024 40.842 40.800 0.030 0.000 0.963 267 D HN 0.170 nan 8.370 nan 0.000 0.450 268 R N -0.291 120.251 120.500 0.070 0.000 2.091 268 R HA -0.113 4.229 4.340 0.003 0.000 0.238 268 R C 2.113 178.508 176.300 0.158 0.000 1.136 268 R CA 1.364 57.499 56.100 0.059 0.000 0.959 268 R CB -0.324 29.997 30.300 0.034 0.000 0.856 268 R HN 0.142 nan 8.270 nan 0.000 0.437 269 V N 0.800 120.883 119.914 0.281 0.000 2.427 269 V HA -0.157 3.965 4.120 0.003 0.000 0.248 269 V C 2.383 178.658 176.094 0.303 0.000 1.051 269 V CA 1.758 64.334 62.300 0.460 0.000 1.048 269 V CB -0.393 31.688 31.823 0.430 0.000 0.666 269 V HN 0.564 nan 8.190 nan 0.000 0.456 270 A N -0.164 122.761 122.820 0.176 0.000 1.898 270 A HA -0.135 4.187 4.320 0.003 0.000 0.216 270 A C 2.370 179.973 177.584 0.032 0.000 1.181 270 A CA 1.484 53.582 52.037 0.101 0.000 0.620 270 A CB -0.253 18.789 19.000 0.070 0.000 0.819 270 A HN 0.517 nan 8.150 nan 0.000 0.442 271 R N -2.088 118.415 120.500 0.006 0.000 2.023 271 R HA 0.046 4.388 4.340 0.003 0.000 0.217 271 R C 2.222 178.431 176.300 -0.153 0.000 1.255 271 R CA 0.596 56.661 56.100 -0.058 0.000 0.981 271 R CB -0.796 29.479 30.300 -0.042 0.000 0.853 271 R HN 0.649 nan 8.270 nan 0.000 0.463 272 H N 0.472 119.360 119.070 -0.305 0.000 2.538 272 H HA -0.110 4.448 4.556 0.003 0.000 0.294 272 H C -0.598 174.225 175.328 -0.843 0.000 1.083 272 H CA 1.028 56.743 56.048 -0.555 0.000 1.233 272 H CB 0.051 29.404 29.762 -0.683 0.000 1.360 272 H HN -0.064 nan 8.280 nan 0.000 0.571 273 F N 0.239 119.899 119.950 -0.484 0.000 2.508 273 F HA 0.419 4.947 4.527 0.003 0.000 0.325 273 F C -0.083 175.223 175.800 -0.823 0.000 1.090 273 F CA -0.863 56.564 58.000 -0.954 0.000 0.945 273 F CB 1.956 39.981 39.000 -1.626 0.000 1.156 273 F HN -0.011 nan 8.300 nan 0.000 0.463 274 E N 1.488 121.334 120.200 -0.591 0.000 2.531 274 E HA 0.257 4.609 4.350 0.003 0.000 0.323 274 E C -1.245 175.232 176.600 -0.205 0.000 0.908 274 E CA -0.379 55.825 56.400 -0.328 0.000 0.792 274 E CB 1.222 30.770 29.700 -0.254 0.000 1.360 274 E HN 0.665 nan 8.360 nan 0.000 0.394 275 S N 3.479 119.089 115.700 -0.151 0.000 2.587 275 S HA 0.228 4.700 4.470 0.003 0.000 0.260 275 S C 0.006 174.502 174.600 -0.172 0.000 1.353 275 S CA -0.342 57.731 58.200 -0.210 0.000 0.995 275 S CB 0.957 63.537 63.200 -1.033 0.000 0.912 275 S HN 0.553 nan 8.310 nan 0.000 0.568 276 Q N 0.547 120.363 119.800 0.027 0.000 2.483 276 Q HA 0.488 4.830 4.340 0.003 0.000 0.245 276 Q C -1.177 175.032 176.000 0.349 0.000 0.902 276 Q CA -0.250 55.708 55.803 0.259 0.000 0.767 276 Q CB 1.904 30.779 28.738 0.229 0.000 1.341 276 Q HN 0.716 nan 8.270 nan 0.000 0.453 277 S N 0.933 116.920 115.700 0.478 0.000 2.677 277 S HA 0.347 4.819 4.470 0.003 0.000 0.304 277 S C 0.120 174.819 174.600 0.166 0.000 1.108 277 S CA -0.509 57.870 58.200 0.298 0.000 0.944 277 S CB 1.220 64.645 63.200 0.375 0.000 1.127 277 S HN 0.531 nan 8.310 nan 0.000 0.511 278 D N 0.834 121.295 120.400 0.102 0.000 2.084 278 D HA -0.032 4.610 4.640 0.003 0.000 0.199 278 D C 0.119 176.469 176.300 0.084 0.000 0.981 278 D CA 0.777 54.804 54.000 0.044 0.000 0.841 278 D CB -0.498 40.319 40.800 0.028 0.000 0.997 278 D HN 0.590 nan 8.370 nan 0.000 0.454 279 D N 1.679 122.163 120.400 0.141 0.000 2.531 279 D HA -0.045 4.597 4.640 0.003 0.000 0.239 279 D C -1.307 175.179 176.300 0.310 0.000 1.144 279 D CA -1.065 53.076 54.000 0.235 0.000 0.869 279 D CB 1.754 42.758 40.800 0.340 0.000 1.160 279 D HN 0.004 nan 8.370 nan 0.000 0.484 280 P HA -0.186 nan 4.420 nan 0.000 0.221 280 P C 1.092 178.550 177.300 0.264 0.000 1.145 280 P CA 1.094 64.321 63.100 0.212 0.000 0.795 280 P CB 0.161 31.945 31.700 0.140 0.000 0.775 281 H N -0.760 118.420 119.070 0.183 0.000 2.495 281 H HA 0.004 4.562 4.556 0.003 0.000 0.287 281 H C 0.797 176.037 175.328 -0.147 0.000 1.033 281 H CA 1.138 57.176 56.048 -0.017 0.000 1.307 281 H CB -0.535 29.148 29.762 -0.131 0.000 1.401 281 H HN 0.054 nan 8.280 nan 0.000 0.555 282 F N -1.557 118.476 119.950 0.138 0.000 2.661 282 F HA 0.201 4.730 4.527 0.003 0.000 0.306 282 F C 0.428 176.388 175.800 0.267 0.000 1.094 282 F CA -0.447 57.691 58.000 0.230 0.000 1.254 282 F CB -0.263 38.931 39.000 0.323 0.000 1.040 282 F HN 0.111 nan 8.300 nan 0.000 0.562 283 H N 1.011 120.218 119.070 0.230 0.000 2.511 283 H HA 0.211 4.769 4.556 0.003 0.000 0.346 283 H C 0.604 175.961 175.328 0.049 0.000 1.128 283 H CA -0.304 55.819 56.048 0.125 0.000 1.342 283 H CB 0.515 30.342 29.762 0.108 0.000 1.470 283 H HN 0.231 nan 8.280 nan 0.000 0.546 284 E N 1.151 120.973 120.200 -0.630 0.000 2.403 284 E HA -0.253 4.099 4.350 0.003 0.000 0.241 284 E C -0.452 176.033 176.600 -0.192 0.000 1.201 284 E CA 0.369 56.503 56.400 -0.443 0.000 0.721 284 E CB -0.524 28.929 29.700 -0.413 0.000 1.245 284 E HN 0.425 nan 8.360 nan 0.000 0.392 285 K N 0.980 121.280 120.400 -0.166 0.000 2.144 285 K HA 0.304 4.626 4.320 0.003 0.000 0.270 285 K C 0.663 177.251 176.600 -0.020 0.000 1.005 285 K CA -0.248 56.026 56.287 -0.022 0.000 0.932 285 K CB 1.033 33.647 32.500 0.191 0.000 1.021 285 K HN -0.057 nan 8.250 nan 0.000 0.462 286 K N 1.254 121.730 120.400 0.127 0.000 2.354 286 K HA 0.395 4.717 4.320 0.003 0.000 0.238 286 K C -0.366 176.442 176.600 0.346 0.000 1.068 286 K CA -0.740 55.652 56.287 0.175 0.000 0.925 286 K CB 1.297 33.851 32.500 0.089 0.000 1.286 286 K HN 0.561 nan 8.250 nan 0.000 0.500 287 Q N 0.474 120.476 119.800 0.336 0.000 2.386 287 Q HA 0.485 4.827 4.340 0.003 0.000 0.274 287 Q C -1.942 174.176 176.000 0.198 0.000 1.011 287 Q CA -0.686 55.314 55.803 0.328 0.000 0.867 287 Q CB 1.990 31.061 28.738 0.554 0.000 1.409 287 Q HN 0.470 nan 8.270 nan 0.000 0.395 288 I N 4.195 124.813 120.570 0.081 0.000 2.512 288 I HA 0.511 4.683 4.170 0.003 0.000 0.287 288 I C -2.759 173.377 176.117 0.032 0.000 1.069 288 I CA -2.136 59.198 61.300 0.056 0.000 1.056 288 I CB 2.133 40.124 38.000 -0.015 0.000 1.229 288 I HN 0.492 nan 8.210 nan 0.000 0.429 289 P HA 0.225 nan 4.420 nan 0.000 0.273 289 P C -1.325 176.001 177.300 0.043 0.000 1.250 289 P CA -0.393 62.726 63.100 0.032 0.000 0.793 289 P CB 0.553 32.354 31.700 0.168 0.000 1.011 290 C N 1.591 120.921 119.300 0.050 0.000 2.482 290 C HA 0.611 5.073 4.460 0.003 0.000 0.317 290 C C -0.994 174.110 174.990 0.190 0.000 1.197 290 C CA -0.356 58.723 59.018 0.102 0.000 1.432 290 C CB 0.269 28.048 27.740 0.065 0.000 2.062 290 C HN 0.277 nan 8.230 nan 0.000 0.471 291 V N 6.437 126.452 119.914 0.168 0.000 2.448 291 V HA 0.543 4.665 4.120 0.003 0.000 0.295 291 V C -0.335 175.876 176.094 0.194 0.000 1.025 291 V CA -0.437 61.976 62.300 0.188 0.000 0.859 291 V CB 1.600 33.508 31.823 0.142 0.000 0.988 291 V HN 0.713 nan 8.190 nan 0.000 0.431 292 V N 3.723 123.796 119.914 0.265 0.000 2.357 292 V HA 0.584 4.706 4.120 0.003 0.000 0.284 292 V C 0.111 176.366 176.094 0.268 0.000 1.018 292 V CA -0.200 62.258 62.300 0.264 0.000 0.841 292 V CB 1.667 33.689 31.823 0.332 0.000 0.991 292 V HN 0.878 nan 8.190 nan 0.000 0.437 293 S N 4.799 120.608 115.700 0.181 0.000 2.502 293 S HA 0.718 5.190 4.470 0.003 0.000 0.304 293 S C -0.110 174.573 174.600 0.138 0.000 1.097 293 S CA -0.601 57.687 58.200 0.147 0.000 1.045 293 S CB 1.465 64.716 63.200 0.086 0.000 1.019 293 S HN 0.622 nan 8.310 nan 0.000 0.481 294 M N 4.515 124.207 119.600 0.155 0.000 2.416 294 M HA 0.429 4.911 4.480 0.003 0.000 0.337 294 M C -0.429 175.933 176.300 0.105 0.000 1.074 294 M CA 0.055 55.441 55.300 0.143 0.000 0.968 294 M CB 0.411 33.136 32.600 0.207 0.000 1.472 294 M HN 0.520 nan 8.290 nan 0.000 0.539 295 L N 0.418 121.682 121.223 0.068 0.000 2.483 295 L HA 0.128 4.470 4.340 0.003 0.000 0.275 295 L C 1.219 178.102 176.870 0.023 0.000 1.220 295 L CA 0.408 55.264 54.840 0.026 0.000 0.833 295 L CB 0.353 42.407 42.059 -0.009 0.000 1.102 295 L HN 0.406 nan 8.230 nan 0.000 0.490 296 T N -2.690 111.871 114.554 0.011 0.000 3.084 296 T HA 0.285 4.637 4.350 0.003 0.000 0.270 296 T C 0.276 174.976 174.700 0.001 0.000 1.008 296 T CA -0.413 61.694 62.100 0.012 0.000 0.900 296 T CB 0.310 69.190 68.868 0.019 0.000 1.084 296 T HN 0.410 nan 8.240 nan 0.000 0.538 297 K N 0.875 121.267 120.400 -0.012 0.000 2.533 297 K HA 0.461 4.783 4.320 0.003 0.000 0.284 297 K C -1.021 175.556 176.600 -0.040 0.000 1.025 297 K CA -0.593 55.685 56.287 -0.016 0.000 0.900 297 K CB 1.710 34.202 32.500 -0.014 0.000 1.519 297 K HN 0.233 nan 8.250 nan 0.000 0.432 298 E N 0.884 121.063 120.200 -0.034 0.000 2.301 298 E HA 0.294 4.646 4.350 0.003 0.000 0.275 298 E C -0.672 175.848 176.600 -0.133 0.000 1.030 298 E CA -0.790 55.557 56.400 -0.088 0.000 0.852 298 E CB 0.998 30.688 29.700 -0.017 0.000 1.060 298 E HN 0.141 nan 8.360 nan 0.000 0.401 299 L N 3.563 124.603 121.223 -0.304 0.000 2.313 299 L HA 0.389 4.731 4.340 0.003 0.000 0.283 299 L C -1.792 174.701 176.870 -0.629 0.000 1.013 299 L CA -0.483 54.132 54.840 -0.376 0.000 0.816 299 L CB 0.606 42.425 42.059 -0.400 0.000 1.236 299 L HN 0.414 nan 8.230 nan 0.000 0.419 300 Y N 4.386 124.457 120.300 -0.382 0.000 2.406 300 Y HA 0.412 4.964 4.550 0.003 0.000 0.340 300 Y C -0.446 175.249 175.900 -0.342 0.000 0.975 300 Y CA -0.382 57.514 58.100 -0.341 0.000 1.056 300 Y CB 1.688 40.061 38.460 -0.146 0.000 1.210 300 Y HN 0.440 nan 8.280 nan 0.000 0.448 301 F N 2.020 122.056 119.950 0.143 0.000 2.954 301 F HA 0.332 4.861 4.527 0.003 0.000 0.300 301 F C 0.362 176.205 175.800 0.072 0.000 1.206 301 F CA -0.411 57.633 58.000 0.074 0.000 1.345 301 F CB -0.469 38.554 39.000 0.039 0.000 1.206 301 F HN 0.329 nan 8.300 nan 0.000 0.537 302 S N -1.525 114.288 115.700 0.188 0.000 2.587 302 S HA 0.633 5.105 4.470 0.003 0.000 0.269 302 S C -1.015 173.614 174.600 0.048 0.000 1.154 302 S CA -0.998 57.268 58.200 0.111 0.000 0.824 302 S CB 2.229 65.487 63.200 0.097 0.000 1.118 302 S HN 0.299 nan 8.310 nan 0.000 0.462 303 Q N 0.000 119.813 119.800 0.022 0.000 2.315 303 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 303 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 303 Q CB 0.000 28.714 28.738 -0.039 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481