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 2qlb_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 0.000 176.610 176.600 0.016 0.000 0.988 212 K CA 0.000 56.295 56.287 0.014 0.000 0.838 212 K CB 0.000 32.509 32.500 0.015 0.000 1.064 213 I N 2.104 122.686 120.570 0.021 0.000 2.569 213 I HA 0.318 4.487 4.170 -0.001 0.000 0.290 213 I C -2.314 173.825 176.117 0.036 0.000 1.088 213 I CA -2.103 59.212 61.300 0.026 0.000 1.047 213 I CB 2.124 40.137 38.000 0.022 0.000 1.237 213 I HN 0.394 nan 8.210 nan 0.000 0.421 214 P HA -0.007 nan 4.420 nan 0.000 0.265 214 P C 0.910 178.256 177.300 0.076 0.000 1.193 214 P CA -0.356 62.776 63.100 0.053 0.000 0.765 214 P CB 0.633 32.366 31.700 0.055 0.000 0.823 215 V N 0.220 120.181 119.914 0.079 0.000 2.759 215 V HA -0.119 4.001 4.120 -0.001 0.000 0.256 215 V C 1.206 177.413 176.094 0.189 0.000 1.080 215 V CA 1.451 63.818 62.300 0.112 0.000 1.101 215 V CB -0.778 31.098 31.823 0.088 0.000 0.698 215 V HN 0.374 nan 8.190 nan 0.000 0.477 216 E N 1.214 121.505 120.200 0.152 0.000 2.479 216 E HA 0.390 4.739 4.350 -0.001 0.000 0.193 216 E C 1.129 177.908 176.600 0.297 0.000 1.049 216 E CA 0.638 57.139 56.400 0.169 0.000 0.870 216 E CB 0.291 30.019 29.700 0.046 0.000 0.944 216 E HN 0.788 nan 8.360 nan 0.000 0.492 217 A N 1.381 124.342 122.820 0.236 0.000 2.366 217 A HA 0.156 4.475 4.320 -0.001 0.000 0.249 217 A C 0.344 178.038 177.584 0.184 0.000 1.084 217 A CA -0.072 52.077 52.037 0.186 0.000 0.794 217 A CB 0.237 19.294 19.000 0.095 0.000 1.034 217 A HN 0.225 nan 8.150 nan 0.000 0.491 218 D N -1.671 118.788 120.400 0.099 0.000 2.981 218 D HA -0.154 4.486 4.640 -0.001 0.000 0.223 218 D C -0.731 175.510 176.300 -0.098 0.000 1.151 218 D CA 1.333 55.323 54.000 -0.016 0.000 0.827 218 D CB -1.593 39.155 40.800 -0.087 0.000 1.101 218 D HN 0.381 nan 8.370 nan 0.000 0.426 219 F N 0.101 120.007 119.950 -0.073 0.000 2.432 219 F HA 0.658 5.184 4.527 -0.001 0.000 0.329 219 F C 0.607 176.266 175.800 -0.235 0.000 1.076 219 F CA -0.766 57.117 58.000 -0.194 0.000 1.018 219 F CB 1.586 40.482 39.000 -0.173 0.000 1.201 219 F HN -0.109 nan 8.300 nan 0.000 0.489 220 L N 2.922 124.011 121.223 -0.222 0.000 2.470 220 L HA 0.559 4.899 4.340 -0.001 0.000 0.268 220 L C -1.939 174.686 176.870 -0.407 0.000 0.964 220 L CA -0.349 54.383 54.840 -0.180 0.000 0.839 220 L CB 1.180 43.190 42.059 -0.082 0.000 1.276 220 L HN 0.434 nan 8.230 nan 0.000 0.403 221 F N 4.064 124.039 119.950 0.042 0.000 2.449 221 F HA 0.693 5.220 4.527 -0.001 0.000 0.342 221 F C 0.419 176.164 175.800 -0.092 0.000 1.127 221 F CA -0.548 57.391 58.000 -0.101 0.000 0.975 221 F CB 2.089 40.987 39.000 -0.170 0.000 1.146 221 F HN 0.485 nan 8.300 nan 0.000 0.444 222 A N 4.429 127.261 122.820 0.021 0.000 2.316 222 A HA 0.627 4.947 4.320 -0.001 0.000 0.324 222 A C -1.437 176.103 177.584 -0.073 0.000 1.375 222 A CA -0.436 51.662 52.037 0.102 0.000 0.882 222 A CB -0.270 18.883 19.000 0.254 0.000 1.152 222 A HN 0.698 nan 8.150 nan 0.000 0.512 223 Y N 1.261 121.516 120.300 -0.075 0.000 2.320 223 Y HA 0.260 4.810 4.550 -0.001 0.000 0.324 223 Y C 1.864 177.341 175.900 -0.706 0.000 1.190 223 Y CA 0.550 58.491 58.100 -0.264 0.000 1.215 223 Y CB 1.704 40.075 38.460 -0.147 0.000 1.221 223 Y HN 0.784 nan 8.280 nan 0.000 0.486 224 S N -0.642 114.633 115.700 -0.708 0.000 2.453 224 S HA -0.008 4.461 4.470 -0.001 0.000 0.231 224 S C 0.665 175.064 174.600 -0.335 0.000 1.005 224 S CA 0.951 58.546 58.200 -1.007 0.000 0.949 224 S CB -0.042 62.864 63.200 -0.491 0.000 0.774 224 S HN 0.694 nan 8.310 nan 0.000 0.510 225 T N 0.611 115.067 114.554 -0.163 0.000 2.816 225 T HA 0.541 4.890 4.350 -0.001 0.000 0.299 225 T C -0.797 173.848 174.700 -0.091 0.000 1.230 225 T CA -0.336 61.720 62.100 -0.074 0.000 1.007 225 T CB 1.400 70.257 68.868 -0.019 0.000 1.289 225 T HN 0.474 nan 8.240 nan 0.000 0.508 226 V N 1.090 120.942 119.914 -0.104 0.000 3.003 226 V HA 0.618 4.738 4.120 -0.001 0.000 0.305 226 V C -2.502 173.554 176.094 -0.063 0.000 1.078 226 V CA -1.966 60.261 62.300 -0.121 0.000 1.083 226 V CB -0.271 31.448 31.823 -0.175 0.000 1.039 226 V HN 0.744 nan 8.190 nan 0.000 0.481 227 P HA 0.272 nan 4.420 nan 0.000 0.262 227 P C 0.983 178.299 177.300 0.028 0.000 1.182 227 P CA 1.768 64.805 63.100 -0.105 0.000 0.761 227 P CB 0.507 32.126 31.700 -0.135 0.000 0.795 228 G N 0.967 109.734 108.800 -0.055 0.000 2.217 228 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.246 228 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.246 228 G C -0.163 174.596 174.900 -0.235 0.000 0.990 228 G CA -0.310 44.712 45.100 -0.130 0.000 0.627 228 G HN 0.438 nan 8.290 nan 0.000 0.522 229 Y N -0.588 119.602 120.300 -0.182 0.000 2.519 229 Y HA 0.735 5.285 4.550 -0.001 0.000 0.324 229 Y C 0.796 176.567 175.900 -0.215 0.000 1.214 229 Y CA -1.372 56.625 58.100 -0.172 0.000 1.260 229 Y CB 0.533 38.962 38.460 -0.051 0.000 1.311 229 Y HN 0.113 nan 8.280 nan 0.000 0.505 230 Y N -0.108 120.203 120.300 0.019 0.000 2.281 230 Y HA 0.340 4.889 4.550 -0.001 0.000 0.337 230 Y C 0.443 176.199 175.900 -0.241 0.000 1.304 230 Y CA -0.196 57.780 58.100 -0.207 0.000 1.465 230 Y CB 1.070 39.284 38.460 -0.409 0.000 1.350 230 Y HN 0.366 nan 8.280 nan 0.000 0.575 231 S N 1.142 116.733 115.700 -0.182 0.000 2.594 231 S HA 0.451 4.921 4.470 -0.001 0.000 0.296 231 S C -1.622 172.689 174.600 -0.482 0.000 1.124 231 S CA -0.728 57.341 58.200 -0.219 0.000 1.011 231 S CB 0.186 63.320 63.200 -0.110 0.000 1.016 231 S HN 0.503 nan 8.310 nan 0.000 0.485 232 W N 3.354 124.345 121.300 -0.515 0.000 2.313 232 W HA 0.652 5.312 4.660 -0.001 0.000 0.328 232 W C 0.693 176.762 176.519 -0.750 0.000 1.197 232 W CA -0.627 56.196 57.345 -0.870 0.000 1.235 232 W CB 0.681 28.995 29.460 -1.911 0.000 1.158 232 W HN 0.559 nan 8.180 nan 0.000 0.578 233 R N 1.811 122.178 120.500 -0.222 0.000 2.564 233 R HA 0.427 4.767 4.340 -0.001 0.000 0.284 233 R C -1.108 175.250 176.300 0.097 0.000 1.031 233 R CA -0.581 55.487 56.100 -0.054 0.000 0.904 233 R CB 1.812 32.090 30.300 -0.036 0.000 1.199 233 R HN 0.414 nan 8.270 nan 0.000 0.443 234 S N 4.690 120.519 115.700 0.215 0.000 2.430 234 S HA 0.308 4.778 4.470 -0.001 0.000 0.289 234 S C -1.785 172.910 174.600 0.158 0.000 1.143 234 S CA -1.762 56.589 58.200 0.251 0.000 1.067 234 S CB 1.364 64.777 63.200 0.354 0.000 0.964 234 S HN 0.563 nan 8.310 nan 0.000 0.485 235 P HA 0.005 nan 4.420 nan 0.000 0.219 235 P C 1.186 178.534 177.300 0.081 0.000 1.146 235 P CA 0.965 64.113 63.100 0.081 0.000 0.808 235 P CB 0.065 31.803 31.700 0.063 0.000 0.779 236 G N -1.640 107.219 108.800 0.098 0.000 2.796 236 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.210 236 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.210 236 G C 1.509 176.468 174.900 0.099 0.000 1.146 236 G CA 0.053 45.205 45.100 0.087 0.000 0.779 236 G HN 0.191 nan 8.290 nan 0.000 0.535 237 R N -0.898 119.683 120.500 0.135 0.000 2.487 237 R HA 0.393 4.733 4.340 -0.001 0.000 0.272 237 R C 0.911 177.306 176.300 0.158 0.000 0.928 237 R CA 0.472 56.661 56.100 0.149 0.000 1.077 237 R CB 1.175 31.591 30.300 0.194 0.000 1.265 237 R HN 0.378 nan 8.270 nan 0.000 0.537 238 G N 0.907 109.799 108.800 0.153 0.000 2.661 238 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.685 238 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.685 238 G C -0.374 174.633 174.900 0.178 0.000 1.298 238 G CA -0.429 44.752 45.100 0.135 0.000 0.855 238 G HN 0.218 nan 8.290 nan 0.000 0.560 239 S N -0.279 115.502 115.700 0.135 0.000 2.568 239 S HA 0.280 4.750 4.470 -0.001 0.000 0.282 239 S C 1.319 176.035 174.600 0.193 0.000 1.338 239 S CA 0.860 59.139 58.200 0.132 0.000 1.045 239 S CB 0.576 63.838 63.200 0.104 0.000 0.873 239 S HN 0.924 nan 8.310 nan 0.000 0.516 240 W N 1.779 122.993 121.300 -0.143 0.000 2.335 240 W HA -0.079 4.581 4.660 -0.000 0.000 0.311 240 W C 2.094 178.399 176.519 -0.356 0.000 1.213 240 W CA 0.278 57.243 57.345 -0.634 0.000 1.274 240 W CB -1.680 27.318 29.460 -0.769 0.000 1.148 240 W HN 0.899 nan 8.180 nan 0.000 0.498 241 F N 0.711 120.675 119.950 0.023 0.000 2.095 241 F HA -0.227 4.300 4.527 -0.001 0.000 0.298 241 F C 2.159 177.981 175.800 0.038 0.000 1.104 241 F CA 1.904 59.926 58.000 0.036 0.000 1.232 241 F CB -0.831 38.205 39.000 0.060 0.000 0.987 241 F HN -0.304 nan 8.300 nan 0.000 0.475 242 V N 0.288 120.179 119.914 -0.039 0.000 2.453 242 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 242 V C 2.300 178.339 176.094 -0.091 0.000 1.048 242 V CA 1.982 64.200 62.300 -0.137 0.000 1.049 242 V CB -0.790 31.035 31.823 0.003 0.000 0.672 242 V HN 0.374 nan 8.190 nan 0.000 0.457 243 Q N 0.069 119.871 119.800 0.004 0.000 2.061 243 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 243 Q C 2.454 178.474 176.000 0.032 0.000 0.984 243 Q CA 1.990 57.831 55.803 0.064 0.000 0.846 243 Q CB -0.425 28.434 28.738 0.203 0.000 0.902 243 Q HN 0.672 nan 8.270 nan 0.000 0.421 244 A N 0.815 123.646 122.820 0.018 0.000 1.873 244 A HA -0.171 4.149 4.320 -0.001 0.000 0.215 244 A C 2.063 179.596 177.584 -0.085 0.000 1.186 244 A CA 1.194 53.241 52.037 0.017 0.000 0.616 244 A CB -0.689 18.357 19.000 0.076 0.000 0.823 244 A HN 0.350 nan 8.150 nan 0.000 0.442 245 L N -0.113 120.963 121.223 -0.245 0.000 2.042 245 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 245 L C 2.435 179.219 176.870 -0.144 0.000 1.076 245 L CA 2.292 56.964 54.840 -0.278 0.000 0.749 245 L CB -0.863 40.872 42.059 -0.540 0.000 0.893 245 L HN 0.464 nan 8.230 nan 0.000 0.432 246 C N -0.663 118.566 119.300 -0.119 0.000 2.440 246 C HA -0.104 4.356 4.460 -0.001 0.000 0.278 246 C C 3.142 178.106 174.990 -0.043 0.000 1.295 246 C CA 1.001 59.977 59.018 -0.071 0.000 1.738 246 C CB -1.235 26.474 27.740 -0.053 0.000 1.987 246 C HN 0.812 nan 8.230 nan 0.000 0.492 247 S N 1.219 116.900 115.700 -0.031 0.000 2.383 247 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 247 S C 1.651 176.250 174.600 -0.001 0.000 1.026 247 S CA 1.287 59.475 58.200 -0.020 0.000 0.981 247 S CB -0.478 62.709 63.200 -0.022 0.000 0.818 247 S HN 0.447 nan 8.310 nan 0.000 0.472 248 I N 2.078 122.655 120.570 0.012 0.000 2.252 248 I HA -0.014 4.155 4.170 -0.001 0.000 0.245 248 I C 2.479 178.639 176.117 0.072 0.000 1.102 248 I CA 0.900 62.240 61.300 0.066 0.000 1.385 248 I CB -1.476 36.559 38.000 0.058 0.000 1.064 248 I HN 0.317 nan 8.210 nan 0.000 0.414 249 L N 0.359 121.595 121.223 0.023 0.000 2.083 249 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 249 L C 2.545 179.411 176.870 -0.006 0.000 1.083 249 L CA 1.250 56.099 54.840 0.016 0.000 0.752 249 L CB -0.450 41.588 42.059 -0.035 0.000 0.899 249 L HN 0.310 nan 8.230 nan 0.000 0.433 250 E N 0.182 120.367 120.200 -0.026 0.000 2.150 250 E HA -0.270 4.080 4.350 -0.001 0.000 0.193 250 E C 2.016 178.575 176.600 -0.068 0.000 0.985 250 E CA 1.219 57.593 56.400 -0.043 0.000 0.814 250 E CB 0.194 29.869 29.700 -0.041 0.000 0.752 250 E HN 0.467 nan 8.360 nan 0.000 0.466 251 E N -1.544 118.602 120.200 -0.090 0.000 2.364 251 E HA -0.050 4.299 4.350 -0.001 0.000 0.196 251 E C 0.767 177.083 176.600 -0.474 0.000 0.990 251 E CA 0.222 56.473 56.400 -0.249 0.000 0.886 251 E CB 0.413 29.964 29.700 -0.247 0.000 0.866 251 E HN 0.324 nan 8.360 nan 0.000 0.493 252 H N -1.994 117.094 119.070 0.028 0.000 3.367 252 H HA 0.186 4.742 4.556 -0.001 0.000 0.257 252 H C 1.422 176.800 175.328 0.084 0.000 1.201 252 H CA 0.544 56.623 56.048 0.052 0.000 1.102 252 H CB 1.037 30.828 29.762 0.049 0.000 1.656 252 H HN 0.210 nan 8.280 nan 0.000 0.662 253 G N 1.302 110.190 108.800 0.147 0.000 2.475 253 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.220 253 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.220 253 G C 1.505 176.548 174.900 0.239 0.000 1.125 253 G CA 0.695 45.893 45.100 0.163 0.000 0.755 253 G HN 0.254 nan 8.290 nan 0.000 0.565 254 K N -0.156 120.350 120.400 0.178 0.000 2.358 254 K HA 0.142 4.462 4.320 -0.001 0.000 0.200 254 K C 0.907 177.622 176.600 0.192 0.000 1.030 254 K CA 0.723 57.124 56.287 0.190 0.000 1.097 254 K CB 0.616 33.184 32.500 0.113 0.000 0.862 254 K HN 0.501 nan 8.250 nan 0.000 0.534 255 D N -0.778 119.752 120.400 0.216 0.000 2.500 255 D HA 0.079 4.718 4.640 -0.001 0.000 0.218 255 D C 0.153 176.622 176.300 0.282 0.000 1.140 255 D CA -0.175 53.951 54.000 0.210 0.000 0.830 255 D CB 0.393 41.302 40.800 0.182 0.000 1.055 255 D HN -0.080 nan 8.370 nan 0.000 0.512 256 L N 0.646 122.040 121.223 0.286 0.000 2.333 256 L HA 0.407 4.746 4.340 -0.001 0.000 0.269 256 L C 0.330 177.217 176.870 0.029 0.000 1.010 256 L CA -1.224 53.737 54.840 0.203 0.000 0.818 256 L CB 2.081 44.187 42.059 0.079 0.000 1.306 256 L HN 0.026 nan 8.230 nan 0.000 0.430 257 E N 0.994 121.034 120.200 -0.266 0.000 2.390 257 E HA -0.018 4.332 4.350 -0.001 0.000 0.261 257 E C 0.725 177.113 176.600 -0.353 0.000 1.076 257 E CA -0.087 55.852 56.400 -0.769 0.000 0.905 257 E CB 1.287 30.550 29.700 -0.728 0.000 0.984 257 E HN 0.509 nan 8.360 nan 0.000 0.427 258 I N 3.586 123.932 120.570 -0.374 0.000 2.194 258 I HA -0.317 3.852 4.170 -0.001 0.000 0.246 258 I C 1.945 178.010 176.117 -0.087 0.000 1.093 258 I CA 1.553 62.744 61.300 -0.181 0.000 1.355 258 I CB -0.089 37.786 38.000 -0.207 0.000 1.046 258 I HN 0.547 nan 8.210 nan 0.000 0.413 259 M N -0.609 118.925 119.600 -0.109 0.000 2.229 259 M HA -0.180 4.299 4.480 -0.001 0.000 0.264 259 M C 2.214 178.495 176.300 -0.032 0.000 1.063 259 M CA 1.503 56.774 55.300 -0.048 0.000 1.114 259 M CB -1.317 31.253 32.600 -0.050 0.000 1.387 259 M HN 0.394 nan 8.290 nan 0.000 0.420 260 Q N -0.109 119.655 119.800 -0.061 0.000 2.079 260 Q HA -0.087 4.253 4.340 -0.001 0.000 0.200 260 Q C 2.168 178.156 176.000 -0.020 0.000 0.974 260 Q CA 1.171 56.949 55.803 -0.042 0.000 0.840 260 Q CB -0.065 28.640 28.738 -0.055 0.000 0.898 260 Q HN 0.477 nan 8.270 nan 0.000 0.430 261 I N 0.622 121.188 120.570 -0.007 0.000 2.142 261 I HA -0.307 3.863 4.170 -0.001 0.000 0.240 261 I C 2.141 178.285 176.117 0.045 0.000 1.078 261 I CA 1.210 62.529 61.300 0.032 0.000 1.343 261 I CB -0.240 37.803 38.000 0.072 0.000 1.046 261 I HN 0.219 nan 8.210 nan 0.000 0.405 262 L N -0.124 121.133 121.223 0.056 0.000 2.201 262 L HA -0.164 4.176 4.340 -0.001 0.000 0.212 262 L C 2.512 179.437 176.870 0.092 0.000 1.105 262 L CA 1.167 56.063 54.840 0.093 0.000 0.775 262 L CB -0.818 41.308 42.059 0.112 0.000 0.913 262 L HN 0.274 nan 8.230 nan 0.000 0.440 263 T N -0.736 113.852 114.554 0.057 0.000 2.857 263 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 263 T C 2.018 176.750 174.700 0.054 0.000 1.048 263 T CA 0.991 63.122 62.100 0.052 0.000 1.139 263 T CB -0.079 68.805 68.868 0.027 0.000 0.874 263 T HN 0.303 nan 8.240 nan 0.000 0.455 264 R N 0.470 120.993 120.500 0.039 0.000 2.148 264 R HA 0.028 4.368 4.340 -0.001 0.000 0.227 264 R C 2.403 178.741 176.300 0.064 0.000 1.103 264 R CA 0.669 56.791 56.100 0.037 0.000 0.983 264 R CB -0.513 29.794 30.300 0.012 0.000 0.874 264 R HN 0.253 nan 8.270 nan 0.000 0.451 265 V N 1.752 121.713 119.914 0.078 0.000 2.358 265 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 265 V C 1.775 177.963 176.094 0.156 0.000 1.047 265 V CA 1.641 63.999 62.300 0.098 0.000 1.035 265 V CB -0.503 31.370 31.823 0.083 0.000 0.658 265 V HN 0.305 nan 8.190 nan 0.000 0.452 266 N N 0.410 119.205 118.700 0.158 0.000 2.069 266 N HA -0.207 4.532 4.740 -0.001 0.000 0.191 266 N C 1.685 177.276 175.510 0.135 0.000 1.031 266 N CA 2.017 55.162 53.050 0.158 0.000 0.852 266 N CB -0.497 38.062 38.487 0.120 0.000 1.018 266 N HN 0.609 nan 8.380 nan 0.000 0.423 267 D N 0.116 120.577 120.400 0.103 0.000 2.097 267 D HA -0.126 4.513 4.640 -0.001 0.000 0.195 267 D C 2.038 178.405 176.300 0.112 0.000 0.989 267 D CA 0.897 54.949 54.000 0.088 0.000 0.827 267 D CB 0.065 40.901 40.800 0.059 0.000 0.966 267 D HN 0.028 nan 8.370 nan 0.000 0.456 268 R N 0.031 120.605 120.500 0.124 0.000 2.083 268 R HA -0.077 4.262 4.340 -0.001 0.000 0.237 268 R C 2.121 178.593 176.300 0.286 0.000 1.137 268 R CA 1.463 57.656 56.100 0.156 0.000 0.951 268 R CB -0.896 29.479 30.300 0.125 0.000 0.851 268 R HN 0.154 nan 8.270 nan 0.000 0.434 269 V N 0.782 120.874 119.914 0.296 0.000 2.343 269 V HA -0.175 3.944 4.120 -0.001 0.000 0.247 269 V C 2.341 178.623 176.094 0.313 0.000 1.051 269 V CA 1.907 64.423 62.300 0.360 0.000 1.036 269 V CB -0.877 31.123 31.823 0.296 0.000 0.654 269 V HN 0.564 nan 8.190 nan 0.000 0.451 270 A N -0.478 122.469 122.820 0.212 0.000 1.930 270 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 270 A C 2.391 180.033 177.584 0.097 0.000 1.175 270 A CA 1.662 53.787 52.037 0.146 0.000 0.627 270 A CB -0.316 18.747 19.000 0.105 0.000 0.815 270 A HN 0.516 nan 8.150 nan 0.000 0.443 271 R N -2.681 117.875 120.500 0.093 0.000 2.146 271 R HA 0.080 4.419 4.340 -0.001 0.000 0.206 271 R C 1.988 178.269 176.300 -0.032 0.000 1.049 271 R CA 0.665 56.782 56.100 0.029 0.000 1.029 271 R CB -0.177 30.142 30.300 0.031 0.000 0.949 271 R HN 0.659 nan 8.270 nan 0.000 0.471 272 H N -0.401 118.591 119.070 -0.130 0.000 2.548 272 H HA 0.151 4.707 4.556 -0.001 0.000 0.265 272 H C -0.615 174.257 175.328 -0.760 0.000 0.969 272 H CA 0.493 56.302 56.048 -0.398 0.000 1.155 272 H CB 0.376 29.865 29.762 -0.455 0.000 1.394 272 H HN -0.079 nan 8.280 nan 0.000 0.570 273 F N 0.606 120.309 119.950 -0.412 0.000 2.522 273 F HA 0.417 4.944 4.527 -0.001 0.000 0.324 273 F C -0.122 175.186 175.800 -0.821 0.000 1.077 273 F CA -0.784 56.683 58.000 -0.888 0.000 0.944 273 F CB 2.287 40.313 39.000 -1.623 0.000 1.175 273 F HN -0.063 nan 8.300 nan 0.000 0.468 274 E N 0.974 120.800 120.200 -0.624 0.000 2.343 274 E HA 0.280 4.630 4.350 -0.001 0.000 0.286 274 E C -1.220 175.306 176.600 -0.124 0.000 0.915 274 E CA -0.564 55.660 56.400 -0.292 0.000 0.784 274 E CB 1.540 31.097 29.700 -0.238 0.000 1.251 274 E HN 0.662 nan 8.360 nan 0.000 0.407 275 S N 3.433 119.112 115.700 -0.036 0.000 2.566 275 S HA 0.131 4.600 4.470 -0.001 0.000 0.280 275 S C -0.144 174.385 174.600 -0.119 0.000 1.343 275 S CA -0.214 57.867 58.200 -0.198 0.000 1.036 275 S CB 0.844 63.463 63.200 -0.969 0.000 0.866 275 S HN 0.505 nan 8.310 nan 0.000 0.526 276 Q N 0.997 120.804 119.800 0.011 0.000 2.292 276 Q HA 0.657 4.996 4.340 -0.001 0.000 0.270 276 Q C -1.055 175.056 176.000 0.184 0.000 1.024 276 Q CA -0.467 55.417 55.803 0.135 0.000 0.768 276 Q CB 2.181 30.988 28.738 0.116 0.000 1.250 276 Q HN 0.776 nan 8.270 nan 0.000 0.447 277 S N 0.885 116.751 115.700 0.277 0.000 2.596 277 S HA 0.260 4.730 4.470 -0.001 0.000 0.270 277 S C -0.523 174.145 174.600 0.113 0.000 1.155 277 S CA -0.548 57.767 58.200 0.191 0.000 0.827 277 S CB 1.351 64.694 63.200 0.239 0.000 1.130 277 S HN 0.609 nan 8.310 nan 0.000 0.467 278 D N 0.952 121.394 120.400 0.071 0.000 2.120 278 D HA -0.009 4.631 4.640 -0.001 0.000 0.202 278 D C 0.206 176.536 176.300 0.049 0.000 0.972 278 D CA 0.737 54.750 54.000 0.022 0.000 0.837 278 D CB -0.270 40.545 40.800 0.025 0.000 0.989 278 D HN 0.610 nan 8.370 nan 0.000 0.469 279 D N 1.270 121.747 120.400 0.128 0.000 2.412 279 D HA -0.011 4.629 4.640 -0.001 0.000 0.257 279 D C -1.689 174.766 176.300 0.257 0.000 1.217 279 D CA -1.472 52.655 54.000 0.212 0.000 0.897 279 D CB 1.810 42.809 40.800 0.331 0.000 1.132 279 D HN -0.100 nan 8.370 nan 0.000 0.493 280 P HA -0.137 nan 4.420 nan 0.000 0.223 280 P C 0.898 178.337 177.300 0.233 0.000 1.144 280 P CA 0.919 64.121 63.100 0.171 0.000 0.783 280 P CB 0.129 31.892 31.700 0.104 0.000 0.771 281 H N -1.477 117.667 119.070 0.124 0.000 2.462 281 H HA 0.013 4.569 4.556 -0.001 0.000 0.292 281 H C 0.616 175.807 175.328 -0.228 0.000 1.049 281 H CA 1.139 57.142 56.048 -0.075 0.000 1.334 281 H CB -0.463 29.199 29.762 -0.166 0.000 1.404 281 H HN 0.091 nan 8.280 nan 0.000 0.544 282 F N -0.951 119.077 119.950 0.130 0.000 2.735 282 F HA 0.194 4.720 4.527 -0.001 0.000 0.304 282 F C 0.061 175.949 175.800 0.147 0.000 1.119 282 F CA -0.538 57.551 58.000 0.149 0.000 1.280 282 F CB -0.187 38.969 39.000 0.259 0.000 0.994 282 F HN 0.103 nan 8.300 nan 0.000 0.520 283 H N 0.979 120.135 119.070 0.143 0.000 2.527 283 H HA 0.293 4.848 4.556 -0.001 0.000 0.321 283 H C 0.447 175.783 175.328 0.013 0.000 1.087 283 H CA -0.389 55.700 56.048 0.069 0.000 1.337 283 H CB 0.519 30.325 29.762 0.073 0.000 1.440 283 H HN 0.331 nan 8.280 nan 0.000 0.490 284 E N 1.615 121.508 120.200 -0.511 0.000 2.513 284 E HA -0.205 4.144 4.350 -0.001 0.000 0.257 284 E C -0.495 175.999 176.600 -0.178 0.000 1.098 284 E CA 0.219 56.379 56.400 -0.400 0.000 0.752 284 E CB -0.585 28.855 29.700 -0.432 0.000 1.324 284 E HN 0.473 nan 8.360 nan 0.000 0.403 285 K N 0.950 121.252 120.400 -0.163 0.000 2.098 285 K HA 0.381 4.700 4.320 -0.001 0.000 0.257 285 K C 0.672 177.286 176.600 0.024 0.000 0.999 285 K CA -0.276 55.988 56.287 -0.038 0.000 0.924 285 K CB 0.896 33.432 32.500 0.061 0.000 1.028 285 K HN -0.066 nan 8.250 nan 0.000 0.466 286 K N 1.050 121.550 120.400 0.167 0.000 2.316 286 K HA 0.410 4.729 4.320 -0.001 0.000 0.234 286 K C -0.554 176.295 176.600 0.414 0.000 1.054 286 K CA -0.759 55.683 56.287 0.258 0.000 0.879 286 K CB 1.590 34.175 32.500 0.142 0.000 1.252 286 K HN 0.569 nan 8.250 nan 0.000 0.471 287 Q N 0.572 120.628 119.800 0.427 0.000 2.426 287 Q HA 0.510 4.849 4.340 -0.001 0.000 0.278 287 Q C -1.927 174.221 176.000 0.246 0.000 1.007 287 Q CA -0.699 55.337 55.803 0.387 0.000 0.850 287 Q CB 2.071 31.171 28.738 0.604 0.000 1.427 287 Q HN 0.490 nan 8.270 nan 0.000 0.391 288 I N 4.013 124.657 120.570 0.123 0.000 2.534 288 I HA 0.542 4.712 4.170 -0.001 0.000 0.288 288 I C -2.756 173.392 176.117 0.052 0.000 1.077 288 I CA -2.150 59.202 61.300 0.085 0.000 1.051 288 I CB 2.218 40.228 38.000 0.017 0.000 1.234 288 I HN 0.507 nan 8.210 nan 0.000 0.425 289 P HA 0.263 nan 4.420 nan 0.000 0.275 289 P C -1.441 175.877 177.300 0.030 0.000 1.266 289 P CA -0.476 62.642 63.100 0.030 0.000 0.793 289 P CB 0.570 32.351 31.700 0.136 0.000 1.074 290 C N 1.289 120.608 119.300 0.031 0.000 2.397 290 C HA 0.533 4.993 4.460 -0.001 0.000 0.325 290 C C -0.957 174.132 174.990 0.165 0.000 1.201 290 C CA -0.374 58.688 59.018 0.073 0.000 1.377 290 C CB -0.241 27.510 27.740 0.018 0.000 2.038 290 C HN 0.251 nan 8.230 nan 0.000 0.457 291 V N 6.936 126.939 119.914 0.149 0.000 2.370 291 V HA 0.494 4.613 4.120 -0.001 0.000 0.283 291 V C -0.135 176.066 176.094 0.178 0.000 1.023 291 V CA -0.368 62.035 62.300 0.172 0.000 0.857 291 V CB 1.524 33.426 31.823 0.132 0.000 0.985 291 V HN 0.697 nan 8.190 nan 0.000 0.443 292 V N 4.065 124.128 119.914 0.248 0.000 2.357 292 V HA 0.510 4.629 4.120 -0.001 0.000 0.284 292 V C 0.153 176.389 176.094 0.235 0.000 1.018 292 V CA -0.166 62.285 62.300 0.252 0.000 0.841 292 V CB 1.644 33.677 31.823 0.351 0.000 0.991 292 V HN 0.854 nan 8.190 nan 0.000 0.437 293 S N 4.915 120.709 115.700 0.156 0.000 2.478 293 S HA 0.694 5.164 4.470 -0.001 0.000 0.312 293 S C -0.068 174.600 174.600 0.112 0.000 1.094 293 S CA -0.602 57.668 58.200 0.117 0.000 1.081 293 S CB 1.244 64.484 63.200 0.065 0.000 1.007 293 S HN 0.625 nan 8.310 nan 0.000 0.475 294 M N 4.816 124.490 119.600 0.124 0.000 2.589 294 M HA 0.428 4.907 4.480 -0.001 0.000 0.344 294 M C -0.557 175.793 176.300 0.083 0.000 1.168 294 M CA 0.117 55.489 55.300 0.121 0.000 0.956 294 M CB 0.332 33.044 32.600 0.186 0.000 1.370 294 M HN 0.496 nan 8.290 nan 0.000 0.518 295 L N 0.047 121.296 121.223 0.044 0.000 2.452 295 L HA 0.252 4.591 4.340 -0.001 0.000 0.267 295 L C 1.300 178.173 176.870 0.005 0.000 1.188 295 L CA 0.049 54.892 54.840 0.005 0.000 0.821 295 L CB 0.645 42.687 42.059 -0.028 0.000 1.102 295 L HN 0.396 nan 8.230 nan 0.000 0.470 296 T N -2.904 111.646 114.554 -0.006 0.000 3.044 296 T HA 0.278 4.627 4.350 -0.001 0.000 0.260 296 T C 0.372 175.065 174.700 -0.012 0.000 1.019 296 T CA -0.304 61.795 62.100 -0.002 0.000 0.921 296 T CB 0.312 69.181 68.868 0.003 0.000 1.053 296 T HN 0.378 nan 8.240 nan 0.000 0.533 297 K N 0.852 121.236 120.400 -0.027 0.000 2.499 297 K HA 0.476 4.796 4.320 -0.001 0.000 0.277 297 K C -1.052 175.514 176.600 -0.056 0.000 1.025 297 K CA -0.615 55.655 56.287 -0.029 0.000 0.900 297 K CB 1.751 34.236 32.500 -0.026 0.000 1.494 297 K HN 0.191 nan 8.250 nan 0.000 0.442 298 E N 0.822 120.991 120.200 -0.053 0.000 2.331 298 E HA 0.268 4.618 4.350 -0.001 0.000 0.272 298 E C -0.736 175.764 176.600 -0.166 0.000 1.036 298 E CA -0.663 55.667 56.400 -0.116 0.000 0.864 298 E CB 0.845 30.511 29.700 -0.057 0.000 1.035 298 E HN 0.144 nan 8.360 nan 0.000 0.408 299 L N 4.001 125.027 121.223 -0.330 0.000 2.319 299 L HA 0.373 4.712 4.340 -0.001 0.000 0.281 299 L C -1.882 174.624 176.870 -0.608 0.000 1.005 299 L CA -0.429 54.181 54.840 -0.384 0.000 0.828 299 L CB 0.459 42.285 42.059 -0.390 0.000 1.227 299 L HN 0.408 nan 8.230 nan 0.000 0.415 300 Y N 4.329 124.433 120.300 -0.326 0.000 2.446 300 Y HA 0.462 5.011 4.550 -0.001 0.000 0.345 300 Y C -0.388 175.330 175.900 -0.304 0.000 0.984 300 Y CA -0.313 57.621 58.100 -0.277 0.000 1.058 300 Y CB 1.718 40.113 38.460 -0.110 0.000 1.220 300 Y HN 0.438 nan 8.280 nan 0.000 0.455 301 F N 2.121 122.165 119.950 0.157 0.000 2.752 301 F HA 0.372 4.899 4.527 -0.001 0.000 0.332 301 F C 0.237 176.082 175.800 0.075 0.000 1.188 301 F CA -0.399 57.650 58.000 0.083 0.000 1.296 301 F CB -0.309 38.721 39.000 0.049 0.000 1.526 301 F HN 0.353 nan 8.300 nan 0.000 0.576 302 S N -0.994 114.824 115.700 0.197 0.000 2.595 302 S HA 0.586 5.056 4.470 -0.001 0.000 0.270 302 S C -1.046 173.588 174.600 0.056 0.000 1.145 302 S CA -1.016 57.254 58.200 0.117 0.000 0.825 302 S CB 1.699 64.958 63.200 0.098 0.000 1.107 302 S HN 0.358 nan 8.310 nan 0.000 0.461 303 Q N 0.000 119.820 119.800 0.033 0.000 2.315 303 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 303 Q CA 0.000 55.809 55.803 0.009 0.000 1.022 303 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481