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 2qlf_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 0.017 0.000 0.988 212 K CA 0.000 56.296 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 2.677 123.259 120.570 0.021 0.000 2.530 213 I HA 0.401 4.570 4.170 -0.001 0.000 0.297 213 I C -2.135 174.005 176.117 0.038 0.000 1.011 213 I CA -2.712 58.604 61.300 0.027 0.000 1.107 213 I CB 0.924 38.937 38.000 0.023 0.000 1.285 213 I HN 0.437 nan 8.210 nan 0.000 0.436 214 P HA 0.072 nan 4.420 nan 0.000 0.267 214 P C 1.224 178.575 177.300 0.084 0.000 1.209 214 P CA -0.289 62.846 63.100 0.059 0.000 0.763 214 P CB 0.645 32.382 31.700 0.061 0.000 0.816 215 V N 0.864 120.828 119.914 0.083 0.000 2.688 215 V HA -0.184 3.935 4.120 -0.001 0.000 0.256 215 V C 1.102 177.314 176.094 0.197 0.000 1.084 215 V CA 1.616 63.985 62.300 0.114 0.000 1.103 215 V CB -0.788 31.088 31.823 0.088 0.000 0.688 215 V HN 0.426 nan 8.190 nan 0.000 0.480 216 E N 0.820 121.123 120.200 0.171 0.000 2.474 216 E HA 0.434 4.784 4.350 -0.001 0.000 0.195 216 E C 1.106 177.911 176.600 0.341 0.000 1.039 216 E CA 0.586 57.114 56.400 0.212 0.000 0.881 216 E CB 0.617 30.357 29.700 0.065 0.000 0.970 216 E HN 0.797 nan 8.360 nan 0.000 0.486 217 A N 1.468 124.440 122.820 0.254 0.000 2.327 217 A HA 0.123 4.442 4.320 -0.001 0.000 0.255 217 A C 0.381 178.071 177.584 0.178 0.000 1.099 217 A CA -0.081 52.070 52.037 0.190 0.000 0.801 217 A CB 0.172 19.229 19.000 0.095 0.000 1.062 217 A HN 0.246 nan 8.150 nan 0.000 0.496 218 D N -1.930 118.517 120.400 0.078 0.000 2.837 218 D HA -0.171 4.468 4.640 -0.001 0.000 0.230 218 D C -0.714 175.504 176.300 -0.137 0.000 1.152 218 D CA 1.400 55.376 54.000 -0.042 0.000 0.736 218 D CB -1.599 39.132 40.800 -0.115 0.000 1.084 218 D HN 0.360 nan 8.370 nan 0.000 0.429 219 F N -0.001 119.919 119.950 -0.051 0.000 2.458 219 F HA 0.624 5.150 4.527 -0.001 0.000 0.330 219 F C 0.592 176.281 175.800 -0.184 0.000 1.082 219 F CA -0.867 57.042 58.000 -0.152 0.000 0.995 219 F CB 1.731 40.674 39.000 -0.095 0.000 1.170 219 F HN -0.110 nan 8.300 nan 0.000 0.478 220 L N 3.488 124.614 121.223 -0.162 0.000 2.438 220 L HA 0.565 4.904 4.340 -0.001 0.000 0.270 220 L C -1.900 174.762 176.870 -0.346 0.000 0.972 220 L CA -0.412 54.350 54.840 -0.130 0.000 0.831 220 L CB 1.153 43.174 42.059 -0.062 0.000 1.273 220 L HN 0.452 nan 8.230 nan 0.000 0.405 221 F N 4.161 124.148 119.950 0.061 0.000 2.427 221 F HA 0.621 5.147 4.527 -0.001 0.000 0.348 221 F C 0.464 176.227 175.800 -0.062 0.000 1.125 221 F CA -0.517 57.438 58.000 -0.074 0.000 0.989 221 F CB 2.046 40.989 39.000 -0.095 0.000 1.165 221 F HN 0.494 nan 8.300 nan 0.000 0.442 222 A N 4.717 127.561 122.820 0.041 0.000 2.540 222 A HA 0.566 4.885 4.320 -0.001 0.000 0.340 222 A C -1.187 176.385 177.584 -0.019 0.000 1.424 222 A CA -0.415 51.698 52.037 0.126 0.000 0.940 222 A CB -0.518 18.642 19.000 0.267 0.000 1.149 222 A HN 0.680 nan 8.150 nan 0.000 0.505 223 Y N 0.950 121.213 120.300 -0.063 0.000 2.300 223 Y HA 0.214 4.764 4.550 -0.001 0.000 0.328 223 Y C 1.916 177.362 175.900 -0.757 0.000 1.270 223 Y CA 0.709 58.662 58.100 -0.245 0.000 1.352 223 Y CB 1.253 39.631 38.460 -0.135 0.000 1.286 223 Y HN 0.735 nan 8.280 nan 0.000 0.536 224 S N -1.230 114.104 115.700 -0.610 0.000 2.461 224 S HA 0.036 4.505 4.470 -0.001 0.000 0.228 224 S C 0.638 175.038 174.600 -0.334 0.000 1.005 224 S CA 0.740 58.407 58.200 -0.888 0.000 0.942 224 S CB 0.023 63.042 63.200 -0.302 0.000 0.776 224 S HN 0.685 nan 8.310 nan 0.000 0.514 225 T N 0.933 115.392 114.554 -0.159 0.000 2.843 225 T HA 0.542 4.892 4.350 -0.001 0.000 0.302 225 T C -0.735 173.910 174.700 -0.092 0.000 1.232 225 T CA -0.384 61.668 62.100 -0.080 0.000 1.009 225 T CB 1.435 70.297 68.868 -0.010 0.000 1.254 225 T HN 0.456 nan 8.240 nan 0.000 0.504 226 V N 1.221 121.078 119.914 -0.095 0.000 3.003 226 V HA 0.607 4.726 4.120 -0.001 0.000 0.305 226 V C -2.512 173.562 176.094 -0.032 0.000 1.078 226 V CA -1.934 60.308 62.300 -0.098 0.000 1.083 226 V CB -0.302 31.441 31.823 -0.133 0.000 1.039 226 V HN 0.752 nan 8.190 nan 0.000 0.481 227 P HA 0.293 nan 4.420 nan 0.000 0.262 227 P C 0.989 178.290 177.300 0.003 0.000 1.182 227 P CA 1.730 64.769 63.100 -0.102 0.000 0.761 227 P CB 0.578 32.194 31.700 -0.141 0.000 0.795 228 G N 1.274 110.025 108.800 -0.081 0.000 2.268 228 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.240 228 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.240 228 G C -0.050 174.693 174.900 -0.261 0.000 1.010 228 G CA -0.351 44.646 45.100 -0.171 0.000 0.618 228 G HN 0.438 nan 8.290 nan 0.000 0.516 229 Y N -0.254 119.950 120.300 -0.160 0.000 2.334 229 Y HA 0.691 5.240 4.550 -0.001 0.000 0.325 229 Y C 0.945 176.752 175.900 -0.154 0.000 1.308 229 Y CA -0.869 57.149 58.100 -0.137 0.000 1.389 229 Y CB 0.362 38.801 38.460 -0.035 0.000 1.328 229 Y HN 0.147 nan 8.280 nan 0.000 0.532 230 Y N -0.282 120.069 120.300 0.084 0.000 2.295 230 Y HA 0.354 4.904 4.550 -0.001 0.000 0.331 230 Y C 0.297 176.117 175.900 -0.133 0.000 1.311 230 Y CA -0.546 57.486 58.100 -0.112 0.000 1.430 230 Y CB 1.250 39.551 38.460 -0.264 0.000 1.339 230 Y HN 0.350 nan 8.280 nan 0.000 0.552 231 S N 1.186 116.848 115.700 -0.064 0.000 2.647 231 S HA 0.420 4.889 4.470 -0.001 0.000 0.300 231 S C -1.547 172.810 174.600 -0.405 0.000 1.129 231 S CA -0.725 57.388 58.200 -0.144 0.000 1.029 231 S CB 0.115 63.275 63.200 -0.066 0.000 1.007 231 S HN 0.498 nan 8.310 nan 0.000 0.484 232 W N 3.283 124.242 121.300 -0.568 0.000 2.237 232 W HA 0.626 5.286 4.660 -0.001 0.000 0.335 232 W C 0.823 176.869 176.519 -0.788 0.000 1.230 232 W CA -0.515 56.290 57.345 -0.900 0.000 1.253 232 W CB 0.526 28.848 29.460 -1.897 0.000 1.129 232 W HN 0.576 nan 8.180 nan 0.000 0.590 233 R N 1.833 122.168 120.500 -0.274 0.000 2.518 233 R HA 0.302 4.641 4.340 -0.001 0.000 0.287 233 R C -1.005 175.349 176.300 0.089 0.000 1.135 233 R CA -0.491 55.558 56.100 -0.085 0.000 0.967 233 R CB 1.377 31.640 30.300 -0.062 0.000 1.212 233 R HN 0.446 nan 8.270 nan 0.000 0.422 234 S N 5.120 120.963 115.700 0.239 0.000 2.481 234 S HA 0.241 4.710 4.470 -0.001 0.000 0.276 234 S C -1.672 173.030 174.600 0.170 0.000 1.247 234 S CA -1.161 57.205 58.200 0.277 0.000 1.053 234 S CB 1.168 64.595 63.200 0.378 0.000 0.925 234 S HN 0.574 nan 8.310 nan 0.000 0.491 235 P HA 0.028 nan 4.420 nan 0.000 0.223 235 P C 1.176 178.526 177.300 0.084 0.000 1.144 235 P CA 1.093 64.243 63.100 0.083 0.000 0.783 235 P CB -0.043 31.695 31.700 0.063 0.000 0.771 236 G N -1.329 107.534 108.800 0.105 0.000 2.673 236 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.208 236 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.208 236 G C 1.542 176.503 174.900 0.103 0.000 1.128 236 G CA 0.005 45.159 45.100 0.091 0.000 0.805 236 G HN 0.165 nan 8.290 nan 0.000 0.526 237 R N -0.309 120.276 120.500 0.142 0.000 2.397 237 R HA 0.382 4.721 4.340 -0.001 0.000 0.241 237 R C 0.940 177.342 176.300 0.171 0.000 0.914 237 R CA 0.468 56.661 56.100 0.156 0.000 1.071 237 R CB 0.803 31.221 30.300 0.197 0.000 1.116 237 R HN 0.411 nan 8.270 nan 0.000 0.524 238 G N 0.938 109.835 108.800 0.162 0.000 2.756 238 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.678 238 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.678 238 G C -0.274 174.741 174.900 0.191 0.000 1.349 238 G CA -0.440 44.746 45.100 0.143 0.000 0.847 238 G HN 0.252 nan 8.290 nan 0.000 0.548 239 S N -0.232 115.549 115.700 0.136 0.000 2.566 239 S HA 0.212 4.682 4.470 -0.001 0.000 0.280 239 S C 1.278 175.997 174.600 0.200 0.000 1.343 239 S CA 0.884 59.155 58.200 0.117 0.000 1.036 239 S CB 0.617 63.865 63.200 0.079 0.000 0.866 239 S HN 0.873 nan 8.310 nan 0.000 0.526 240 W N 1.088 122.291 121.300 -0.163 0.000 2.355 240 W HA -0.025 4.634 4.660 -0.001 0.000 0.309 240 W C 2.102 178.425 176.519 -0.325 0.000 1.206 240 W CA -0.109 56.819 57.345 -0.694 0.000 1.284 240 W CB -1.706 27.106 29.460 -1.080 0.000 1.145 240 W HN 0.853 nan 8.180 nan 0.000 0.502 241 F N 1.167 121.130 119.950 0.021 0.000 2.069 241 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 241 F C 2.200 178.042 175.800 0.069 0.000 1.113 241 F CA 2.016 60.047 58.000 0.053 0.000 1.214 241 F CB -0.980 38.057 39.000 0.062 0.000 0.978 241 F HN -0.293 nan 8.300 nan 0.000 0.474 242 V N 0.535 120.413 119.914 -0.059 0.000 2.407 242 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 242 V C 2.363 178.417 176.094 -0.066 0.000 1.055 242 V CA 2.125 64.331 62.300 -0.157 0.000 1.049 242 V CB -0.976 30.835 31.823 -0.020 0.000 0.662 242 V HN 0.410 nan 8.190 nan 0.000 0.455 243 Q N 0.041 119.877 119.800 0.060 0.000 2.030 243 Q HA -0.224 4.116 4.340 -0.001 0.000 0.204 243 Q C 2.480 178.544 176.000 0.106 0.000 0.986 243 Q CA 2.025 57.910 55.803 0.138 0.000 0.843 243 Q CB -0.441 28.497 28.738 0.332 0.000 0.904 243 Q HN 0.679 nan 8.270 nan 0.000 0.420 244 A N 0.813 123.712 122.820 0.131 0.000 1.873 244 A HA -0.173 4.147 4.320 -0.001 0.000 0.215 244 A C 2.053 179.627 177.584 -0.017 0.000 1.186 244 A CA 1.224 53.328 52.037 0.112 0.000 0.616 244 A CB -0.692 18.433 19.000 0.208 0.000 0.823 244 A HN 0.358 nan 8.150 nan 0.000 0.442 245 L N -0.139 120.980 121.223 -0.173 0.000 2.042 245 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 245 L C 2.419 179.219 176.870 -0.116 0.000 1.076 245 L CA 2.157 56.860 54.840 -0.229 0.000 0.749 245 L CB -0.994 40.751 42.059 -0.523 0.000 0.893 245 L HN 0.461 nan 8.230 nan 0.000 0.432 246 C N -0.567 118.675 119.300 -0.097 0.000 2.453 246 C HA -0.111 4.348 4.460 -0.001 0.000 0.277 246 C C 3.128 178.101 174.990 -0.027 0.000 1.262 246 C CA 1.067 60.051 59.018 -0.056 0.000 1.718 246 C CB -1.142 26.574 27.740 -0.040 0.000 2.031 246 C HN 0.804 nan 8.230 nan 0.000 0.480 247 S N 1.119 116.812 115.700 -0.012 0.000 2.400 247 S HA -0.108 4.362 4.470 -0.001 0.000 0.232 247 S C 1.575 176.179 174.600 0.007 0.000 1.025 247 S CA 1.451 59.646 58.200 -0.009 0.000 0.993 247 S CB -0.469 62.721 63.200 -0.017 0.000 0.808 247 S HN 0.472 nan 8.310 nan 0.000 0.478 248 I N 1.585 122.168 120.570 0.023 0.000 2.339 248 I HA 0.102 4.272 4.170 -0.001 0.000 0.245 248 I C 2.480 178.644 176.117 0.078 0.000 1.096 248 I CA 0.617 61.959 61.300 0.070 0.000 1.408 248 I CB -1.409 36.634 38.000 0.071 0.000 1.092 248 I HN 0.306 nan 8.210 nan 0.000 0.423 249 L N 0.598 121.844 121.223 0.037 0.000 2.079 249 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 249 L C 2.481 179.357 176.870 0.010 0.000 1.081 249 L CA 1.444 56.303 54.840 0.032 0.000 0.752 249 L CB -0.411 41.636 42.059 -0.021 0.000 0.896 249 L HN 0.332 nan 8.230 nan 0.000 0.433 250 E N -0.060 120.133 120.200 -0.012 0.000 2.338 250 E HA -0.261 4.088 4.350 -0.001 0.000 0.197 250 E C 1.916 178.486 176.600 -0.049 0.000 1.007 250 E CA 1.115 57.497 56.400 -0.030 0.000 0.849 250 E CB 0.241 29.922 29.700 -0.031 0.000 0.774 250 E HN 0.492 nan 8.360 nan 0.000 0.506 251 E N -1.684 118.482 120.200 -0.056 0.000 2.434 251 E HA -0.009 4.341 4.350 -0.001 0.000 0.207 251 E C 0.918 177.294 176.600 -0.373 0.000 0.929 251 E CA 0.044 56.332 56.400 -0.187 0.000 1.001 251 E CB 0.457 30.050 29.700 -0.178 0.000 1.016 251 E HN 0.298 nan 8.360 nan 0.000 0.502 252 H N -1.727 117.365 119.070 0.036 0.000 3.398 252 H HA 0.206 4.761 4.556 -0.001 0.000 0.260 252 H C 1.492 176.877 175.328 0.095 0.000 1.189 252 H CA 0.582 56.666 56.048 0.060 0.000 1.145 252 H CB 1.148 30.945 29.762 0.057 0.000 1.599 252 H HN 0.227 nan 8.280 nan 0.000 0.615 253 G N 1.439 110.341 108.800 0.170 0.000 2.507 253 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.221 253 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.221 253 G C 1.498 176.555 174.900 0.261 0.000 1.119 253 G CA 0.709 45.925 45.100 0.194 0.000 0.751 253 G HN 0.261 nan 8.290 nan 0.000 0.574 254 K N -0.032 120.478 120.400 0.184 0.000 2.358 254 K HA 0.136 4.455 4.320 -0.001 0.000 0.197 254 K C 0.812 177.521 176.600 0.183 0.000 1.025 254 K CA 0.745 57.144 56.287 0.186 0.000 1.104 254 K CB 0.560 33.124 32.500 0.107 0.000 0.855 254 K HN 0.516 nan 8.250 nan 0.000 0.531 255 D N -0.876 119.657 120.400 0.221 0.000 2.514 255 D HA 0.073 4.712 4.640 -0.001 0.000 0.225 255 D C 0.064 176.542 176.300 0.297 0.000 1.159 255 D CA -0.196 53.932 54.000 0.213 0.000 0.823 255 D CB 0.335 41.246 40.800 0.186 0.000 1.097 255 D HN -0.082 nan 8.370 nan 0.000 0.519 256 L N 0.783 122.196 121.223 0.316 0.000 2.354 256 L HA 0.405 4.744 4.340 -0.001 0.000 0.269 256 L C 0.239 177.146 176.870 0.062 0.000 1.005 256 L CA -1.210 53.773 54.840 0.238 0.000 0.819 256 L CB 2.154 44.266 42.059 0.087 0.000 1.311 256 L HN 0.007 nan 8.230 nan 0.000 0.423 257 E N 1.426 121.466 120.200 -0.267 0.000 2.398 257 E HA -0.047 4.302 4.350 -0.001 0.000 0.263 257 E C 0.854 177.237 176.600 -0.361 0.000 1.046 257 E CA -0.046 55.859 56.400 -0.825 0.000 0.908 257 E CB 1.121 30.338 29.700 -0.806 0.000 0.963 257 E HN 0.531 nan 8.360 nan 0.000 0.431 258 I N 4.614 124.958 120.570 -0.378 0.000 2.181 258 I HA -0.363 3.807 4.170 -0.001 0.000 0.247 258 I C 1.899 177.964 176.117 -0.087 0.000 1.081 258 I CA 1.712 62.901 61.300 -0.186 0.000 1.340 258 I CB -0.123 37.743 38.000 -0.222 0.000 1.036 258 I HN 0.582 nan 8.210 nan 0.000 0.417 259 M N -0.680 118.852 119.600 -0.113 0.000 2.229 259 M HA -0.187 4.293 4.480 -0.001 0.000 0.264 259 M C 2.214 178.496 176.300 -0.029 0.000 1.063 259 M CA 1.530 56.801 55.300 -0.049 0.000 1.114 259 M CB -1.276 31.291 32.600 -0.054 0.000 1.387 259 M HN 0.419 nan 8.290 nan 0.000 0.420 260 Q N -0.081 119.685 119.800 -0.056 0.000 2.046 260 Q HA -0.080 4.260 4.340 -0.001 0.000 0.200 260 Q C 2.168 178.163 176.000 -0.010 0.000 0.975 260 Q CA 1.184 56.966 55.803 -0.035 0.000 0.836 260 Q CB -0.079 28.630 28.738 -0.049 0.000 0.896 260 Q HN 0.465 nan 8.270 nan 0.000 0.428 261 I N 0.867 121.439 120.570 0.004 0.000 2.091 261 I HA -0.339 3.831 4.170 -0.001 0.000 0.239 261 I C 2.209 178.364 176.117 0.065 0.000 1.061 261 I CA 1.372 62.701 61.300 0.049 0.000 1.317 261 I CB -0.383 37.670 38.000 0.088 0.000 1.031 261 I HN 0.227 nan 8.210 nan 0.000 0.401 262 L N -0.114 121.154 121.223 0.075 0.000 2.265 262 L HA -0.166 4.173 4.340 -0.001 0.000 0.215 262 L C 2.466 179.404 176.870 0.114 0.000 1.117 262 L CA 1.195 56.107 54.840 0.119 0.000 0.782 262 L CB -0.871 41.267 42.059 0.133 0.000 0.914 262 L HN 0.315 nan 8.230 nan 0.000 0.441 263 T N -1.000 113.596 114.554 0.070 0.000 2.942 263 T HA -0.060 4.289 4.350 -0.001 0.000 0.265 263 T C 2.024 176.762 174.700 0.063 0.000 1.062 263 T CA 0.757 62.894 62.100 0.061 0.000 1.139 263 T CB -0.024 68.863 68.868 0.033 0.000 0.883 263 T HN 0.284 nan 8.240 nan 0.000 0.468 264 R N 0.546 121.077 120.500 0.051 0.000 2.148 264 R HA 0.035 4.374 4.340 -0.001 0.000 0.223 264 R C 2.313 178.662 176.300 0.082 0.000 1.088 264 R CA 0.687 56.816 56.100 0.047 0.000 0.985 264 R CB -0.392 29.921 30.300 0.021 0.000 0.880 264 R HN 0.263 nan 8.270 nan 0.000 0.451 265 V N 1.466 121.445 119.914 0.108 0.000 2.453 265 V HA -0.189 3.930 4.120 -0.001 0.000 0.247 265 V C 1.702 177.917 176.094 0.202 0.000 1.048 265 V CA 1.465 63.855 62.300 0.149 0.000 1.049 265 V CB -0.489 31.429 31.823 0.159 0.000 0.672 265 V HN 0.279 nan 8.190 nan 0.000 0.457 266 N N 0.618 119.426 118.700 0.181 0.000 2.069 266 N HA -0.195 4.544 4.740 -0.001 0.000 0.191 266 N C 1.690 177.286 175.510 0.142 0.000 1.031 266 N CA 1.955 55.103 53.050 0.165 0.000 0.852 266 N CB -0.445 38.112 38.487 0.117 0.000 1.018 266 N HN 0.606 nan 8.380 nan 0.000 0.423 267 D N -0.115 120.352 120.400 0.112 0.000 2.144 267 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 267 D C 1.973 178.345 176.300 0.120 0.000 0.978 267 D CA 0.741 54.797 54.000 0.094 0.000 0.833 267 D CB 0.136 40.974 40.800 0.063 0.000 0.961 267 D HN -0.019 nan 8.370 nan 0.000 0.470 268 R N -0.282 120.304 120.500 0.144 0.000 2.115 268 R HA 0.040 4.379 4.340 -0.001 0.000 0.226 268 R C 1.803 178.306 176.300 0.340 0.000 1.100 268 R CA 0.815 57.022 56.100 0.179 0.000 0.980 268 R CB -0.516 29.869 30.300 0.143 0.000 0.875 268 R HN 0.143 nan 8.270 nan 0.000 0.445 269 V N 0.148 120.263 119.914 0.335 0.000 2.951 269 V HA 0.054 4.174 4.120 -0.001 0.000 0.255 269 V C 1.957 178.236 176.094 0.308 0.000 1.088 269 V CA 1.384 63.913 62.300 0.383 0.000 1.109 269 V CB 0.015 32.025 31.823 0.312 0.000 0.724 269 V HN 0.449 nan 8.190 nan 0.000 0.471 270 A N -0.192 122.755 122.820 0.212 0.000 1.984 270 A HA 0.029 4.348 4.320 -0.001 0.000 0.214 270 A C 2.344 179.983 177.584 0.091 0.000 1.173 270 A CA 0.683 52.803 52.037 0.138 0.000 0.673 270 A CB -0.066 18.992 19.000 0.097 0.000 0.830 270 A HN 0.452 nan 8.150 nan 0.000 0.453 271 R N -1.954 118.603 120.500 0.095 0.000 2.191 271 R HA 0.098 4.437 4.340 -0.001 0.000 0.196 271 R C 0.871 177.161 176.300 -0.016 0.000 0.991 271 R CA 0.430 56.550 56.100 0.033 0.000 1.075 271 R CB -0.174 30.147 30.300 0.035 0.000 1.040 271 R HN 0.537 nan 8.270 nan 0.000 0.526 272 H N 0.200 119.202 119.070 -0.115 0.000 2.655 272 H HA 0.285 4.840 4.556 -0.001 0.000 0.309 272 H C -1.238 173.628 175.328 -0.770 0.000 1.180 272 H CA 0.123 55.955 56.048 -0.360 0.000 1.087 272 H CB -0.482 29.064 29.762 -0.362 0.000 1.494 272 H HN -0.081 nan 8.280 nan 0.000 0.515 273 F N -0.084 119.620 119.950 -0.410 0.000 2.688 273 F HA 0.269 4.796 4.527 -0.001 0.000 0.308 273 F C -0.709 174.605 175.800 -0.811 0.000 1.117 273 F CA -0.824 56.679 58.000 -0.828 0.000 0.976 273 F CB 1.997 40.231 39.000 -1.276 0.000 1.291 273 F HN 0.116 nan 8.300 nan 0.000 0.439 274 E N 1.330 121.134 120.200 -0.660 0.000 2.406 274 E HA 0.395 4.744 4.350 -0.001 0.000 0.297 274 E C -1.228 175.253 176.600 -0.199 0.000 0.917 274 E CA -0.530 55.646 56.400 -0.373 0.000 0.795 274 E CB 1.563 31.107 29.700 -0.260 0.000 1.285 274 E HN 0.633 nan 8.360 nan 0.000 0.400 275 S N 3.308 118.943 115.700 -0.108 0.000 2.569 275 S HA 0.173 4.643 4.470 -0.001 0.000 0.274 275 S C -0.048 174.507 174.600 -0.076 0.000 1.353 275 S CA -0.248 57.810 58.200 -0.236 0.000 1.023 275 S CB 0.894 63.265 63.200 -1.382 0.000 0.876 275 S HN 0.521 nan 8.310 nan 0.000 0.540 276 Q N 0.282 120.128 119.800 0.077 0.000 2.331 276 Q HA 0.718 5.057 4.340 -0.001 0.000 0.272 276 Q C -1.302 174.838 176.000 0.233 0.000 1.062 276 Q CA -0.608 55.317 55.803 0.205 0.000 0.806 276 Q CB 2.364 31.200 28.738 0.163 0.000 1.312 276 Q HN 0.791 nan 8.270 nan 0.000 0.431 277 S N 0.731 116.573 115.700 0.236 0.000 2.606 277 S HA 0.124 4.593 4.470 -0.001 0.000 0.290 277 S C -1.218 173.441 174.600 0.098 0.000 1.103 277 S CA -0.550 57.759 58.200 0.181 0.000 0.870 277 S CB 1.054 64.417 63.200 0.272 0.000 1.077 277 S HN 0.675 nan 8.310 nan 0.000 0.448 278 D N 1.712 122.142 120.400 0.051 0.000 2.378 278 D HA 0.105 4.745 4.640 -0.001 0.000 0.227 278 D C -0.144 176.185 176.300 0.049 0.000 1.012 278 D CA 0.666 54.672 54.000 0.010 0.000 0.905 278 D CB 0.191 40.995 40.800 0.007 0.000 0.895 278 D HN 0.408 nan 8.370 nan 0.000 0.532 279 D N -0.290 120.187 120.400 0.127 0.000 2.274 279 D HA 0.065 4.704 4.640 -0.001 0.000 0.239 279 D C -1.529 174.937 176.300 0.276 0.000 1.104 279 D CA -2.197 51.933 54.000 0.218 0.000 0.840 279 D CB 1.951 42.940 40.800 0.316 0.000 1.100 279 D HN -0.032 nan 8.370 nan 0.000 0.477 280 P HA -0.177 nan 4.420 nan 0.000 0.220 280 P C 1.094 178.559 177.300 0.275 0.000 1.148 280 P CA 0.999 64.230 63.100 0.218 0.000 0.803 280 P CB 0.289 32.079 31.700 0.150 0.000 0.782 281 H N -0.909 118.274 119.070 0.188 0.000 2.495 281 H HA 0.043 4.599 4.556 -0.001 0.000 0.287 281 H C 0.731 175.989 175.328 -0.116 0.000 1.033 281 H CA 0.970 57.033 56.048 0.024 0.000 1.307 281 H CB -0.566 29.173 29.762 -0.038 0.000 1.401 281 H HN 0.040 nan 8.280 nan 0.000 0.555 282 F N -1.148 118.877 119.950 0.125 0.000 2.683 282 F HA 0.187 4.713 4.527 -0.001 0.000 0.306 282 F C 0.284 176.216 175.800 0.220 0.000 1.102 282 F CA -0.473 57.640 58.000 0.188 0.000 1.244 282 F CB -0.147 39.024 39.000 0.286 0.000 1.029 282 F HN 0.124 nan 8.300 nan 0.000 0.545 283 H N 1.173 120.354 119.070 0.184 0.000 2.548 283 H HA 0.240 4.795 4.556 -0.001 0.000 0.331 283 H C 0.453 175.791 175.328 0.017 0.000 1.093 283 H CA -0.379 55.725 56.048 0.092 0.000 1.367 283 H CB 0.462 30.278 29.762 0.090 0.000 1.455 283 H HN 0.288 nan 8.280 nan 0.000 0.519 284 E N 1.493 121.401 120.200 -0.487 0.000 2.389 284 E HA -0.220 4.129 4.350 -0.001 0.000 0.243 284 E C -0.450 176.020 176.600 -0.215 0.000 1.154 284 E CA 0.273 56.413 56.400 -0.432 0.000 0.723 284 E CB -0.608 28.767 29.700 -0.542 0.000 1.261 284 E HN 0.464 nan 8.360 nan 0.000 0.390 285 K N 0.808 121.085 120.400 -0.205 0.000 2.090 285 K HA 0.418 4.738 4.320 -0.001 0.000 0.250 285 K C 0.620 177.191 176.600 -0.048 0.000 1.004 285 K CA -0.394 55.840 56.287 -0.088 0.000 0.919 285 K CB 0.871 33.391 32.500 0.032 0.000 1.045 285 K HN -0.082 nan 8.250 nan 0.000 0.471 286 K N 1.012 121.468 120.400 0.093 0.000 2.313 286 K HA 0.399 4.718 4.320 -0.001 0.000 0.235 286 K C -0.659 176.123 176.600 0.303 0.000 1.035 286 K CA -0.744 55.646 56.287 0.171 0.000 0.868 286 K CB 1.828 34.379 32.500 0.085 0.000 1.232 286 K HN 0.555 nan 8.250 nan 0.000 0.459 287 Q N 0.863 120.868 119.800 0.342 0.000 2.353 287 Q HA 0.493 4.833 4.340 -0.001 0.000 0.275 287 Q C -1.863 174.252 176.000 0.191 0.000 1.029 287 Q CA -0.713 55.271 55.803 0.302 0.000 0.848 287 Q CB 2.040 31.061 28.738 0.472 0.000 1.390 287 Q HN 0.502 nan 8.270 nan 0.000 0.401 288 I N 4.747 125.359 120.570 0.069 0.000 2.478 288 I HA 0.509 4.678 4.170 -0.001 0.000 0.287 288 I C -2.680 173.439 176.117 0.003 0.000 1.042 288 I CA -2.199 59.127 61.300 0.043 0.000 1.067 288 I CB 1.983 39.975 38.000 -0.013 0.000 1.233 288 I HN 0.517 nan 8.210 nan 0.000 0.431 289 P HA 0.146 nan 4.420 nan 0.000 0.274 289 P C -1.325 175.952 177.300 -0.038 0.000 1.264 289 P CA -0.377 62.678 63.100 -0.076 0.000 0.795 289 P CB 0.419 32.103 31.700 -0.026 0.000 1.064 290 C N 0.901 120.180 119.300 -0.034 0.000 2.505 290 C HA 0.512 4.972 4.460 -0.001 0.000 0.342 290 C C -0.996 174.077 174.990 0.139 0.000 1.121 290 C CA -0.383 58.659 59.018 0.040 0.000 1.306 290 C CB -0.253 27.485 27.740 -0.004 0.000 1.897 290 C HN 0.254 nan 8.230 nan 0.000 0.446 291 V N 6.419 126.412 119.914 0.131 0.000 2.427 291 V HA 0.586 4.705 4.120 -0.001 0.000 0.286 291 V C -0.168 176.031 176.094 0.175 0.000 1.034 291 V CA -0.347 62.052 62.300 0.164 0.000 0.893 291 V CB 1.717 33.615 31.823 0.125 0.000 0.982 291 V HN 0.702 nan 8.190 nan 0.000 0.452 292 V N 3.685 123.743 119.914 0.240 0.000 2.357 292 V HA 0.411 4.531 4.120 -0.001 0.000 0.281 292 V C 0.057 176.291 176.094 0.234 0.000 1.015 292 V CA -0.252 62.195 62.300 0.244 0.000 0.827 292 V CB 1.470 33.497 31.823 0.340 0.000 1.018 292 V HN 0.849 nan 8.190 nan 0.000 0.432 293 S N 4.764 120.555 115.700 0.151 0.000 2.437 293 S HA 0.689 5.158 4.470 -0.001 0.000 0.305 293 S C 0.109 174.780 174.600 0.118 0.000 1.109 293 S CA -0.551 57.720 58.200 0.117 0.000 1.099 293 S CB 1.138 64.375 63.200 0.062 0.000 1.004 293 S HN 0.622 nan 8.310 nan 0.000 0.475 294 M N 5.037 124.719 119.600 0.136 0.000 2.589 294 M HA 0.414 4.894 4.480 -0.001 0.000 0.344 294 M C -0.458 175.898 176.300 0.093 0.000 1.168 294 M CA 0.097 55.478 55.300 0.136 0.000 0.956 294 M CB 0.328 33.056 32.600 0.214 0.000 1.370 294 M HN 0.496 nan 8.290 nan 0.000 0.518 295 L N -0.063 121.189 121.223 0.049 0.000 2.464 295 L HA 0.269 4.608 4.340 -0.001 0.000 0.264 295 L C 1.217 178.089 176.870 0.005 0.000 1.199 295 L CA 0.114 54.956 54.840 0.004 0.000 0.818 295 L CB 0.500 42.541 42.059 -0.031 0.000 1.102 295 L HN 0.382 nan 8.230 nan 0.000 0.473 296 T N -3.289 111.259 114.554 -0.010 0.000 3.043 296 T HA 0.294 4.643 4.350 -0.001 0.000 0.272 296 T C 0.311 175.002 174.700 -0.015 0.000 0.990 296 T CA -0.385 61.712 62.100 -0.005 0.000 0.897 296 T CB 0.352 69.221 68.868 0.001 0.000 1.111 296 T HN 0.374 nan 8.240 nan 0.000 0.529 297 K N 0.875 121.257 120.400 -0.031 0.000 2.499 297 K HA 0.489 4.809 4.320 -0.001 0.000 0.277 297 K C -0.989 175.572 176.600 -0.065 0.000 1.025 297 K CA -0.625 55.641 56.287 -0.035 0.000 0.900 297 K CB 1.753 34.234 32.500 -0.031 0.000 1.494 297 K HN 0.176 nan 8.250 nan 0.000 0.442 298 E N 0.802 120.965 120.200 -0.062 0.000 2.331 298 E HA 0.249 4.599 4.350 -0.001 0.000 0.272 298 E C -0.745 175.740 176.600 -0.191 0.000 1.036 298 E CA -0.651 55.667 56.400 -0.137 0.000 0.864 298 E CB 0.799 30.455 29.700 -0.072 0.000 1.035 298 E HN 0.123 nan 8.360 nan 0.000 0.408 299 L N 4.086 125.091 121.223 -0.364 0.000 2.325 299 L HA 0.384 4.723 4.340 -0.001 0.000 0.281 299 L C -1.906 174.595 176.870 -0.615 0.000 1.004 299 L CA -0.535 54.063 54.840 -0.403 0.000 0.823 299 L CB 0.548 42.362 42.059 -0.408 0.000 1.236 299 L HN 0.408 nan 8.230 nan 0.000 0.415 300 Y N 4.598 124.710 120.300 -0.313 0.000 2.391 300 Y HA 0.439 4.988 4.550 -0.001 0.000 0.341 300 Y C -0.481 175.262 175.900 -0.262 0.000 0.965 300 Y CA -0.430 57.517 58.100 -0.255 0.000 1.067 300 Y CB 1.705 40.105 38.460 -0.100 0.000 1.199 300 Y HN 0.428 nan 8.280 nan 0.000 0.450 301 F N 2.612 122.655 119.950 0.155 0.000 2.669 301 F HA 0.363 4.889 4.527 -0.001 0.000 0.353 301 F C 0.462 176.307 175.800 0.075 0.000 1.192 301 F CA -0.265 57.784 58.000 0.083 0.000 1.317 301 F CB -0.554 38.476 39.000 0.050 0.000 1.652 301 F HN 0.419 nan 8.300 nan 0.000 0.608 302 S N -1.245 114.573 115.700 0.196 0.000 2.669 302 S HA 0.632 5.101 4.470 -0.001 0.000 0.266 302 S C -0.871 173.764 174.600 0.058 0.000 1.149 302 S CA -1.059 57.210 58.200 0.116 0.000 0.842 302 S CB 1.524 64.781 63.200 0.095 0.000 1.160 302 S HN 0.141 nan 8.310 nan 0.000 0.487 303 Q N 0.000 119.815 119.800 0.025 0.000 2.315 303 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 303 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 303 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481