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 1p3o_1_F DATA FIRST_RESID 224 DATA SEQUENCE DNIQGITKPA IRRLARRGGA KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 224 D HA 0.000 nan 4.640 nan 0.000 0.175 224 D C 0.000 176.305 176.300 0.009 0.000 2.045 224 D CA 0.000 54.005 54.000 0.008 0.000 0.868 224 D CB 0.000 40.804 40.800 0.006 0.000 0.688 225 N N 0.498 119.204 118.700 0.010 0.000 2.412 225 N HA -0.001 4.739 4.740 0.000 0.000 0.184 225 N C 1.729 177.247 175.510 0.013 0.000 1.101 225 N CA 0.057 53.113 53.050 0.011 0.000 0.881 225 N CB 0.719 39.213 38.487 0.011 0.000 0.969 225 N HN 0.389 nan 8.380 nan 0.000 0.459 226 I N 1.667 122.247 120.570 0.016 0.000 2.700 226 I HA -0.169 4.001 4.170 0.000 0.000 0.261 226 I C 1.688 177.816 176.117 0.018 0.000 1.219 226 I CA 1.214 62.526 61.300 0.021 0.000 1.463 226 I CB -0.023 37.992 38.000 0.024 0.000 1.092 226 I HN -0.050 nan 8.210 nan 0.000 0.452 227 Q N -0.013 119.794 119.800 0.012 0.000 2.451 227 Q HA 0.170 4.510 4.340 0.000 0.000 0.206 227 Q C 2.024 178.025 176.000 0.002 0.000 0.947 227 Q CA 0.857 56.664 55.803 0.007 0.000 0.937 227 Q CB -0.213 28.527 28.738 0.003 0.000 1.025 227 Q HN 0.596 nan 8.270 nan 0.000 0.511 228 G N 0.209 109.012 108.800 0.005 0.000 2.744 228 G HA2 -0.044 3.917 3.960 0.000 0.000 0.211 228 G HA3 -0.044 3.917 3.960 0.000 0.000 0.211 228 G C 0.675 175.577 174.900 0.003 0.000 1.143 228 G CA -0.079 45.023 45.100 0.003 0.000 0.788 228 G HN 0.149 nan 8.290 nan 0.000 0.534 229 I N 3.399 123.974 120.570 0.009 0.000 2.224 229 I HA 0.140 4.310 4.170 0.000 0.000 0.293 229 I C 1.218 177.339 176.117 0.008 0.000 1.155 229 I CA -0.913 60.395 61.300 0.013 0.000 1.297 229 I CB -0.928 37.086 38.000 0.024 0.000 1.487 229 I HN 0.003 nan 8.210 nan 0.000 0.564 230 T N 1.157 115.706 114.554 -0.009 0.000 2.791 230 T HA 0.015 4.365 4.350 0.000 0.000 0.323 230 T C 1.351 176.013 174.700 -0.062 0.000 1.082 230 T CA -0.144 61.933 62.100 -0.039 0.000 1.084 230 T CB 1.486 70.329 68.868 -0.041 0.000 0.992 230 T HN 0.631 nan 8.240 nan 0.000 0.547 231 K N 1.315 121.613 120.400 -0.169 0.000 2.026 231 K HA -0.052 4.268 4.320 0.000 0.000 0.208 231 K C -0.801 175.693 176.600 -0.177 0.000 1.048 231 K CA 1.240 57.302 56.287 -0.374 0.000 0.929 231 K CB -1.237 30.881 32.500 -0.637 0.000 0.713 231 K HN 0.458 nan 8.250 nan 0.000 0.439 232 P HA -0.131 nan 4.420 nan 0.000 0.215 232 P C 0.903 178.204 177.300 0.001 0.000 1.153 232 P CA 1.874 64.948 63.100 -0.043 0.000 0.853 232 P CB -0.031 31.644 31.700 -0.042 0.000 0.788 233 A N -0.639 122.182 122.820 0.001 0.000 1.873 233 A HA -0.149 4.171 4.320 0.000 0.000 0.215 233 A C 2.188 179.798 177.584 0.043 0.000 1.186 233 A CA 1.299 53.346 52.037 0.017 0.000 0.616 233 A CB -1.605 17.401 19.000 0.010 0.000 0.823 233 A HN 0.092 nan 8.150 nan 0.000 0.442 234 I N -0.840 119.776 120.570 0.077 0.000 2.335 234 I HA -0.267 3.904 4.170 0.000 0.000 0.251 234 I C 2.700 178.897 176.117 0.133 0.000 1.129 234 I CA 1.576 62.950 61.300 0.123 0.000 1.402 234 I CB -0.305 37.845 38.000 0.249 0.000 1.069 234 I HN 0.398 nan 8.210 nan 0.000 0.424 235 R N 1.193 121.788 120.500 0.158 0.000 2.062 235 R HA -0.116 4.224 4.340 0.000 0.000 0.229 235 R C 2.487 178.825 176.300 0.063 0.000 1.128 235 R CA 1.167 57.349 56.100 0.137 0.000 0.960 235 R CB -0.072 30.305 30.300 0.129 0.000 0.855 235 R HN 0.241 nan 8.270 nan 0.000 0.432 236 R N 0.337 120.863 120.500 0.044 0.000 2.091 236 R HA -0.146 4.194 4.340 0.000 0.000 0.238 236 R C 2.420 178.729 176.300 0.016 0.000 1.136 236 R CA 1.638 57.752 56.100 0.023 0.000 0.959 236 R CB -0.455 29.854 30.300 0.015 0.000 0.856 236 R HN 0.271 nan 8.270 nan 0.000 0.437 237 L N 0.058 121.290 121.223 0.016 0.000 2.017 237 L HA -0.178 4.162 4.340 0.000 0.000 0.208 237 L C 2.690 179.556 176.870 -0.006 0.000 1.073 237 L CA 1.320 56.159 54.840 -0.001 0.000 0.745 237 L CB -0.566 41.489 42.059 -0.007 0.000 0.894 237 L HN 0.254 nan 8.230 nan 0.000 0.432 238 A N -0.418 122.403 122.820 0.001 0.000 1.972 238 A HA -0.185 4.135 4.320 0.000 0.000 0.219 238 A C 2.346 179.926 177.584 -0.007 0.000 1.169 238 A CA 1.243 53.273 52.037 -0.010 0.000 0.635 238 A CB -0.362 18.631 19.000 -0.011 0.000 0.810 238 A HN 0.251 nan 8.150 nan 0.000 0.446 239 R N -0.482 120.020 120.500 0.003 0.000 2.070 239 R HA -0.110 4.230 4.340 0.000 0.000 0.233 239 R C 2.294 178.593 176.300 -0.003 0.000 1.137 239 R CA 1.727 57.829 56.100 0.003 0.000 0.945 239 R CB -0.843 29.462 30.300 0.008 0.000 0.845 239 R HN 0.669 nan 8.270 nan 0.000 0.430 240 R N 0.268 120.766 120.500 -0.004 0.000 2.152 240 R HA -0.080 4.260 4.340 0.000 0.000 0.232 240 R C 1.933 178.226 176.300 -0.011 0.000 1.117 240 R CA 1.575 57.670 56.100 -0.007 0.000 0.981 240 R CB -0.446 29.850 30.300 -0.008 0.000 0.870 240 R HN 0.323 nan 8.270 nan 0.000 0.451 241 G N -1.175 107.617 108.800 -0.014 0.000 2.848 241 G HA2 0.090 4.051 3.960 0.000 0.000 0.208 241 G HA3 0.090 4.051 3.960 0.000 0.000 0.208 241 G C 0.774 175.665 174.900 -0.016 0.000 1.152 241 G CA 0.339 45.428 45.100 -0.019 0.000 0.789 241 G HN 0.540 nan 8.290 nan 0.000 0.531 242 G N -1.217 107.576 108.800 -0.011 0.000 2.160 242 G HA2 0.137 4.097 3.960 0.000 0.000 0.244 242 G HA3 0.137 4.097 3.960 0.000 0.000 0.244 242 G C 0.307 175.201 174.900 -0.011 0.000 1.022 242 G CA 0.205 45.299 45.100 -0.010 0.000 0.741 242 G HN 1.343 nan 8.290 nan 0.000 0.508 243 A N -0.351 122.462 122.820 -0.012 0.000 2.274 243 A HA 0.780 5.100 4.320 0.000 0.000 0.309 243 A C 1.059 178.639 177.584 -0.007 0.000 1.226 243 A CA 0.573 52.601 52.037 -0.014 0.000 0.853 243 A CB 0.980 19.966 19.000 -0.022 0.000 1.146 243 A HN 0.359 nan 8.150 nan 0.000 0.518 244 K N 1.509 121.905 120.400 -0.007 0.000 2.128 244 K HA 0.068 4.388 4.320 0.000 0.000 0.202 244 K C 0.678 177.279 176.600 0.001 0.000 1.050 244 K CA 0.732 57.018 56.287 -0.002 0.000 0.966 244 K CB 0.135 32.634 32.500 -0.002 0.000 0.759 244 K HN 0.695 nan 8.250 nan 0.000 0.454 245 R N 0.839 121.336 120.500 -0.005 0.000 2.561 245 R HA 0.395 4.735 4.340 0.000 0.000 0.297 245 R C -1.400 174.890 176.300 -0.017 0.000 0.969 245 R CA -0.434 55.665 56.100 -0.003 0.000 0.879 245 R CB 1.268 31.566 30.300 -0.003 0.000 1.178 245 R HN 0.030 nan 8.270 nan 0.000 0.445 246 I N 2.717 123.279 120.570 -0.013 0.000 2.355 246 I HA 0.172 4.342 4.170 0.000 0.000 0.288 246 I C 0.396 176.470 176.117 -0.072 0.000 0.999 246 I CA -0.518 60.747 61.300 -0.058 0.000 1.163 246 I CB 1.914 39.880 38.000 -0.058 0.000 1.316 246 I HN 0.579 nan 8.210 nan 0.000 0.454 247 S N 4.001 119.636 115.700 -0.108 0.000 2.566 247 S HA 0.089 4.559 4.470 0.000 0.000 0.280 247 S C 1.482 176.013 174.600 -0.116 0.000 1.343 247 S CA 0.298 58.446 58.200 -0.087 0.000 1.036 247 S CB 1.140 64.289 63.200 -0.085 0.000 0.866 247 S HN 0.840 nan 8.310 nan 0.000 0.526 248 G N 2.740 111.536 108.800 -0.007 0.000 2.471 248 G HA2 -0.031 3.930 3.960 0.000 0.000 0.219 248 G HA3 -0.031 3.930 3.960 0.000 0.000 0.219 248 G C 1.142 176.077 174.900 0.059 0.000 1.125 248 G CA 0.375 45.534 45.100 0.098 0.000 0.775 248 G HN 0.707 nan 8.290 nan 0.000 0.548 249 L N 0.606 121.809 121.223 -0.034 0.000 2.492 249 L HA 0.119 4.459 4.340 0.000 0.000 0.223 249 L C 2.416 179.216 176.870 -0.117 0.000 1.132 249 L CA -0.318 54.502 54.840 -0.033 0.000 0.850 249 L CB -0.162 41.881 42.059 -0.026 0.000 0.966 249 L HN 0.095 nan 8.230 nan 0.000 0.454 250 I N -0.093 120.299 120.570 -0.297 0.000 2.163 250 I HA -0.327 3.843 4.170 0.000 0.000 0.243 250 I C 2.492 178.416 176.117 -0.321 0.000 1.085 250 I CA 1.995 63.069 61.300 -0.376 0.000 1.347 250 I CB -0.952 36.709 38.000 -0.565 0.000 1.044 250 I HN 0.244 nan 8.210 nan 0.000 0.408 251 Y N 0.957 121.253 120.300 -0.006 0.000 2.097 251 Y HA -0.233 4.318 4.550 0.000 0.000 0.282 251 Y C 2.678 178.576 175.900 -0.004 0.000 1.152 251 Y CA 1.202 59.298 58.100 -0.006 0.000 1.136 251 Y CB -0.670 37.787 38.460 -0.005 0.000 0.975 251 Y HN 0.129 nan 8.280 nan 0.000 0.498 252 E N 0.396 120.678 120.200 0.137 0.000 2.110 252 E HA -0.206 4.144 4.350 0.000 0.000 0.193 252 E C 2.078 178.701 176.600 0.038 0.000 0.988 252 E CA 1.177 57.623 56.400 0.078 0.000 0.804 252 E CB -0.200 29.537 29.700 0.062 0.000 0.745 252 E HN 0.510 nan 8.360 nan 0.000 0.458 253 E N 0.045 120.250 120.200 0.008 0.000 2.077 253 E HA -0.123 4.227 4.350 0.000 0.000 0.193 253 E C 1.948 178.545 176.600 -0.005 0.000 0.989 253 E CA 1.817 58.212 56.400 -0.008 0.000 0.800 253 E CB -0.124 29.555 29.700 -0.034 0.000 0.746 253 E HN 0.080 nan 8.360 nan 0.000 0.452 254 T N 0.369 114.916 114.554 -0.011 0.000 2.746 254 T HA -0.109 4.242 4.350 0.000 0.000 0.267 254 T C 1.763 176.473 174.700 0.017 0.000 1.039 254 T CA 1.334 63.431 62.100 -0.005 0.000 1.142 254 T CB -0.195 68.669 68.868 -0.007 0.000 0.866 254 T HN 0.180 nan 8.240 nan 0.000 0.444 255 R N 0.495 121.018 120.500 0.038 0.000 2.091 255 R HA -0.071 4.270 4.340 0.000 0.000 0.238 255 R C 2.860 179.180 176.300 0.034 0.000 1.136 255 R CA 1.452 57.576 56.100 0.039 0.000 0.959 255 R CB -0.828 29.500 30.300 0.048 0.000 0.856 255 R HN 0.444 nan 8.270 nan 0.000 0.437 256 G N 0.451 109.269 108.800 0.030 0.000 2.422 256 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 256 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 256 G C 1.483 176.404 174.900 0.036 0.000 1.146 256 G CA 0.550 45.667 45.100 0.030 0.000 0.769 256 G HN 0.138 nan 8.290 nan 0.000 0.547 257 V N 0.599 120.530 119.914 0.028 0.000 2.358 257 V HA -0.099 4.022 4.120 0.000 0.000 0.246 257 V C 2.662 178.793 176.094 0.062 0.000 1.047 257 V CA 1.634 63.956 62.300 0.036 0.000 1.035 257 V CB -0.213 31.616 31.823 0.010 0.000 0.658 257 V HN 0.387 nan 8.190 nan 0.000 0.452 258 L N 0.530 121.777 121.223 0.041 0.000 2.093 258 L HA -0.142 4.198 4.340 0.000 0.000 0.208 258 L C 2.356 179.297 176.870 0.119 0.000 1.085 258 L CA 2.236 57.111 54.840 0.058 0.000 0.755 258 L CB -0.804 41.265 42.059 0.017 0.000 0.904 258 L HN 0.263 nan 8.230 nan 0.000 0.435 259 K N -1.032 119.417 120.400 0.082 0.000 2.097 259 K HA -0.122 4.198 4.320 0.000 0.000 0.206 259 K C 1.822 178.473 176.600 0.085 0.000 1.049 259 K CA 1.734 58.066 56.287 0.075 0.000 0.933 259 K CB -0.087 32.442 32.500 0.049 0.000 0.717 259 K HN 0.306 nan 8.250 nan 0.000 0.442 260 V N 0.985 120.953 119.914 0.089 0.000 2.515 260 V HA -0.183 3.937 4.120 0.000 0.000 0.250 260 V C 1.914 178.074 176.094 0.109 0.000 1.058 260 V CA 1.597 63.944 62.300 0.078 0.000 1.064 260 V CB -0.559 31.305 31.823 0.068 0.000 0.675 260 V HN 0.335 nan 8.190 nan 0.000 0.461 261 F N 0.425 120.375 119.950 0.000 0.000 2.075 261 F HA -0.169 4.358 4.527 0.000 0.000 0.297 261 F C 2.078 177.877 175.800 -0.001 0.000 1.113 261 F CA 1.768 59.768 58.000 -0.001 0.000 1.218 261 F CB -0.207 38.792 39.000 -0.002 0.000 0.984 261 F HN 0.009 nan 8.300 nan 0.000 0.472 262 L N 0.232 121.587 121.223 0.220 0.000 2.012 262 L HA -0.242 4.098 4.340 0.000 0.000 0.210 262 L C 2.423 179.281 176.870 -0.019 0.000 1.073 262 L CA 1.857 56.751 54.840 0.089 0.000 0.748 262 L CB -0.778 41.358 42.059 0.127 0.000 0.891 262 L HN 0.214 nan 8.230 nan 0.000 0.431 263 E N -0.109 120.091 120.200 0.000 0.000 2.058 263 E HA -0.233 4.117 4.350 0.000 0.000 0.194 263 E C 1.930 178.496 176.600 -0.057 0.000 0.997 263 E CA 1.430 57.819 56.400 -0.018 0.000 0.801 263 E CB -0.137 29.561 29.700 -0.004 0.000 0.746 263 E HN 0.470 nan 8.360 nan 0.000 0.450 264 N N 0.215 118.859 118.700 -0.094 0.000 2.188 264 N HA -0.107 4.633 4.740 0.000 0.000 0.184 264 N C 1.843 177.251 175.510 -0.169 0.000 1.018 264 N CA 0.714 53.687 53.050 -0.127 0.000 0.858 264 N CB -0.213 38.186 38.487 -0.146 0.000 0.989 264 N HN 0.009 nan 8.380 nan 0.000 0.426 265 V N 1.406 121.165 119.914 -0.258 0.000 2.488 265 V HA -0.049 4.071 4.120 0.000 0.000 0.246 265 V C 2.165 178.197 176.094 -0.102 0.000 1.046 265 V CA 0.892 63.051 62.300 -0.235 0.000 1.053 265 V CB -0.214 31.396 31.823 -0.355 0.000 0.679 265 V HN 0.206 nan 8.190 nan 0.000 0.458 266 I N -0.173 120.351 120.570 -0.076 0.000 2.315 266 I HA -0.216 3.954 4.170 0.000 0.000 0.248 266 I C 2.691 178.798 176.117 -0.016 0.000 1.117 266 I CA 1.465 62.748 61.300 -0.030 0.000 1.404 266 I CB -0.466 37.524 38.000 -0.017 0.000 1.071 266 I HN 0.247 nan 8.210 nan 0.000 0.419 267 R N 1.302 121.783 120.500 -0.031 0.000 2.096 267 R HA -0.234 4.106 4.340 0.000 0.000 0.240 267 R C 1.805 178.090 176.300 -0.025 0.000 1.139 267 R CA 2.395 58.478 56.100 -0.027 0.000 0.952 267 R CB -0.198 30.079 30.300 -0.038 0.000 0.854 267 R HN 0.283 nan 8.270 nan 0.000 0.436 268 D N 0.169 120.556 120.400 -0.023 0.000 2.117 268 D HA -0.084 4.556 4.640 0.000 0.000 0.198 268 D C 1.815 178.180 176.300 0.108 0.000 0.982 268 D CA 1.476 55.472 54.000 -0.006 0.000 0.828 268 D CB -0.439 40.380 40.800 0.032 0.000 0.967 268 D HN 0.407 nan 8.370 nan 0.000 0.464 269 A N 0.795 123.692 122.820 0.129 0.000 1.859 269 A HA -0.198 4.122 4.320 0.000 0.000 0.217 269 A C 2.527 180.207 177.584 0.159 0.000 1.198 269 A CA 1.800 53.944 52.037 0.177 0.000 0.629 269 A CB -1.027 18.012 19.000 0.066 0.000 0.830 269 A HN 0.147 nan 8.150 nan 0.000 0.446 270 V N -0.054 119.906 119.914 0.077 0.000 2.469 270 V HA -0.252 3.868 4.120 0.000 0.000 0.251 270 V C 2.719 178.847 176.094 0.056 0.000 1.064 270 V CA 2.463 64.798 62.300 0.058 0.000 1.066 270 V CB -1.285 30.554 31.823 0.027 0.000 0.667 270 V HN 0.662 nan 8.190 nan 0.000 0.461 271 T N -1.143 113.421 114.554 0.017 0.000 2.746 271 T HA -0.207 4.143 4.350 0.000 0.000 0.267 271 T C 1.726 176.423 174.700 -0.006 0.000 1.039 271 T CA 1.807 63.882 62.100 -0.042 0.000 1.142 271 T CB -0.375 68.398 68.868 -0.159 0.000 0.866 271 T HN 0.521 nan 8.240 nan 0.000 0.444 272 Y N 1.526 121.861 120.300 0.058 0.000 2.224 272 Y HA -0.158 4.392 4.550 0.000 0.000 0.289 272 Y C 3.004 178.970 175.900 0.110 0.000 1.146 272 Y CA 1.063 59.215 58.100 0.086 0.000 1.182 272 Y CB -0.681 37.845 38.460 0.110 0.000 0.983 272 Y HN 0.177 nan 8.280 nan 0.000 0.524 273 T N -0.291 114.404 114.554 0.235 0.000 2.643 273 T HA -0.214 4.136 4.350 0.000 0.000 0.264 273 T C 1.608 176.382 174.700 0.124 0.000 1.045 273 T CA 1.723 63.916 62.100 0.155 0.000 1.155 273 T CB -0.340 68.588 68.868 0.100 0.000 0.863 273 T HN 0.377 nan 8.240 nan 0.000 0.420 274 E N 0.074 120.331 120.200 0.096 0.000 2.065 274 E HA -0.251 4.099 4.350 0.000 0.000 0.201 274 E C 2.082 178.722 176.600 0.066 0.000 1.016 274 E CA 1.615 58.052 56.400 0.061 0.000 0.818 274 E CB -0.264 29.461 29.700 0.042 0.000 0.749 274 E HN 0.595 nan 8.360 nan 0.000 0.453 275 H N -0.470 118.618 119.070 0.030 0.000 2.492 275 H HA -0.066 4.490 4.556 0.000 0.000 0.296 275 H C 1.364 176.720 175.328 0.046 0.000 1.095 275 H CA 1.387 57.453 56.048 0.029 0.000 1.281 275 H CB 0.111 29.890 29.762 0.028 0.000 1.374 275 H HN 0.157 nan 8.280 nan 0.000 0.545 276 A N -0.079 122.820 122.820 0.132 0.000 2.307 276 A HA 0.158 4.478 4.320 0.000 0.000 0.218 276 A C 0.803 178.403 177.584 0.027 0.000 1.228 276 A CA 0.208 52.301 52.037 0.094 0.000 0.857 276 A CB -0.077 19.008 19.000 0.140 0.000 0.897 276 A HN 0.489 nan 8.150 nan 0.000 0.495 277 K N -0.723 119.675 120.400 -0.003 0.000 3.016 277 K HA -0.192 4.128 4.320 0.000 0.000 0.262 277 K C -0.002 176.605 176.600 0.011 0.000 1.043 277 K CA 0.869 57.149 56.287 -0.010 0.000 0.761 277 K CB -1.154 31.327 32.500 -0.031 0.000 1.230 277 K HN 0.626 nan 8.250 nan 0.000 0.485 278 R N 0.089 120.607 120.500 0.030 0.000 2.674 278 R HA 0.311 4.651 4.340 0.000 0.000 0.266 278 R C 0.931 177.248 176.300 0.029 0.000 1.016 278 R CA -0.687 55.432 56.100 0.032 0.000 1.062 278 R CB 0.793 31.121 30.300 0.046 0.000 1.142 278 R HN 0.013 nan 8.270 nan 0.000 0.517 279 K N -0.147 120.268 120.400 0.024 0.000 2.360 279 K HA 0.127 4.447 4.320 0.000 0.000 0.196 279 K C -0.246 176.367 176.600 0.023 0.000 1.049 279 K CA 0.418 56.717 56.287 0.021 0.000 1.049 279 K CB 1.075 33.584 32.500 0.015 0.000 0.881 279 K HN 0.431 nan 8.250 nan 0.000 0.542 280 T N 1.927 116.497 114.554 0.026 0.000 2.743 280 T HA 0.214 4.565 4.350 0.000 0.000 0.292 280 T C -0.199 174.520 174.700 0.031 0.000 0.972 280 T CA -0.408 61.707 62.100 0.025 0.000 0.967 280 T CB 1.786 70.668 68.868 0.023 0.000 0.926 280 T HN -0.238 nan 8.240 nan 0.000 0.459 281 V N 5.565 125.495 119.914 0.026 0.000 2.470 281 V HA 0.268 4.388 4.120 0.000 0.000 0.276 281 V C 1.129 177.230 176.094 0.013 0.000 1.040 281 V CA -0.434 61.882 62.300 0.027 0.000 1.008 281 V CB 0.262 32.096 31.823 0.018 0.000 0.990 281 V HN 1.064 nan 8.190 nan 0.000 0.477 282 T N 2.258 116.818 114.554 0.010 0.000 2.943 282 T HA 0.626 4.976 4.350 0.000 0.000 0.284 282 T C 1.260 175.930 174.700 -0.049 0.000 1.015 282 T CA -0.108 61.987 62.100 -0.008 0.000 1.042 282 T CB 1.893 70.763 68.868 0.003 0.000 1.055 282 T HN 0.651 nan 8.240 nan 0.000 0.500 283 A N 1.645 124.435 122.820 -0.049 0.000 1.940 283 A HA -0.064 4.256 4.320 0.000 0.000 0.219 283 A C 2.309 179.788 177.584 -0.175 0.000 1.176 283 A CA 1.411 53.395 52.037 -0.088 0.000 0.631 283 A CB -0.917 18.089 19.000 0.011 0.000 0.814 283 A HN 0.771 nan 8.150 nan 0.000 0.446 284 M N 0.153 119.631 119.600 -0.202 0.000 2.149 284 M HA -0.133 4.347 4.480 0.000 0.000 0.261 284 M C 1.416 177.365 176.300 -0.584 0.000 1.064 284 M CA 1.324 56.337 55.300 -0.478 0.000 1.102 284 M CB -1.500 30.889 32.600 -0.352 0.000 1.369 284 M HN 0.390 nan 8.290 nan 0.000 0.408 285 D N -0.102 120.167 120.400 -0.218 0.000 2.123 285 D HA -0.108 4.532 4.640 0.000 0.000 0.196 285 D C 2.228 178.464 176.300 -0.107 0.000 0.992 285 D CA 1.145 55.097 54.000 -0.080 0.000 0.833 285 D CB -0.150 40.681 40.800 0.051 0.000 0.954 285 D HN 0.201 nan 8.370 nan 0.000 0.455 286 V N 0.747 120.578 119.914 -0.139 0.000 2.379 286 V HA -0.161 3.959 4.120 0.000 0.000 0.245 286 V C 2.678 178.675 176.094 -0.162 0.000 1.044 286 V CA 0.800 63.025 62.300 -0.125 0.000 1.036 286 V CB -0.312 31.418 31.823 -0.154 0.000 0.664 286 V HN 0.038 nan 8.190 nan 0.000 0.453 287 V N -0.767 118.989 119.914 -0.264 0.000 2.407 287 V HA -0.287 3.833 4.120 0.000 0.000 0.248 287 V C 2.145 178.110 176.094 -0.215 0.000 1.055 287 V CA 2.122 64.276 62.300 -0.244 0.000 1.049 287 V CB -0.779 30.862 31.823 -0.303 0.000 0.662 287 V HN 0.580 nan 8.190 nan 0.000 0.455 288 Y N 0.050 120.249 120.300 -0.168 0.000 2.263 288 Y HA -0.107 4.443 4.550 0.000 0.000 0.292 288 Y C 2.542 178.373 175.900 -0.116 0.000 1.130 288 Y CA 0.726 58.662 58.100 -0.274 0.000 1.179 288 Y CB -0.427 37.580 38.460 -0.755 0.000 0.998 288 Y HN 0.231 nan 8.280 nan 0.000 0.532 289 A N 0.631 123.508 122.820 0.095 0.000 1.877 289 A HA -0.163 4.157 4.320 0.000 0.000 0.216 289 A C 2.164 179.790 177.584 0.070 0.000 1.186 289 A CA 1.433 53.577 52.037 0.179 0.000 0.620 289 A CB -1.096 17.977 19.000 0.122 0.000 0.822 289 A HN 0.457 nan 8.150 nan 0.000 0.443 290 L N -0.661 120.568 121.223 0.011 0.000 2.043 290 L HA -0.248 4.092 4.340 0.000 0.000 0.212 290 L C 2.675 179.569 176.870 0.039 0.000 1.075 290 L CA 2.013 56.855 54.840 0.002 0.000 0.752 290 L CB -0.483 41.579 42.059 0.005 0.000 0.891 290 L HN 0.420 nan 8.230 nan 0.000 0.432 291 K N 0.029 120.470 120.400 0.068 0.000 2.057 291 K HA -0.182 4.138 4.320 0.000 0.000 0.207 291 K C 2.337 178.985 176.600 0.079 0.000 1.049 291 K CA 1.278 57.616 56.287 0.084 0.000 0.931 291 K CB 0.006 32.577 32.500 0.118 0.000 0.714 291 K HN 0.221 nan 8.250 nan 0.000 0.440 292 R N 0.421 120.983 120.500 0.103 0.000 2.103 292 R HA -0.158 4.182 4.340 0.000 0.000 0.242 292 R C 1.982 178.310 176.300 0.046 0.000 1.142 292 R CA 1.572 57.727 56.100 0.092 0.000 0.960 292 R CB -0.175 30.204 30.300 0.132 0.000 0.858 292 R HN 0.376 nan 8.270 nan 0.000 0.439 293 Q N -0.512 119.304 119.800 0.027 0.000 2.431 293 Q HA 0.054 4.394 4.340 0.000 0.000 0.210 293 Q C 0.628 176.637 176.000 0.015 0.000 0.958 293 Q CA 0.442 56.243 55.803 -0.002 0.000 0.957 293 Q CB 0.648 29.351 28.738 -0.058 0.000 1.007 293 Q HN 0.593 nan 8.270 nan 0.000 0.511 294 G N 1.857 110.675 108.800 0.030 0.000 2.153 294 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 294 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 294 G C 0.244 175.167 174.900 0.039 0.000 0.994 294 G CA 0.034 45.154 45.100 0.033 0.000 0.698 294 G HN 0.346 nan 8.290 nan 0.000 0.521 295 R N 0.807 121.334 120.500 0.046 0.000 2.989 295 R HA 0.246 4.586 4.340 0.000 0.000 0.340 295 R C 0.234 176.563 176.300 0.050 0.000 1.205 295 R CA -0.095 56.042 56.100 0.061 0.000 1.235 295 R CB 0.279 30.651 30.300 0.120 0.000 1.394 295 R HN 0.278 nan 8.270 nan 0.000 0.598 296 T N 1.780 116.356 114.554 0.036 0.000 2.867 296 T HA -0.083 4.267 4.350 0.000 0.000 0.290 296 T C -0.008 174.714 174.700 0.036 0.000 1.025 296 T CA 0.463 62.593 62.100 0.050 0.000 1.146 296 T CB 0.489 69.384 68.868 0.045 0.000 1.024 296 T HN 0.125 nan 8.240 nan 0.000 0.519 297 L N 4.534 125.819 121.223 0.104 0.000 2.333 297 L HA 0.520 4.860 4.340 0.000 0.000 0.280 297 L C -1.373 175.690 176.870 0.323 0.000 1.004 297 L CA -0.780 54.147 54.840 0.146 0.000 0.820 297 L CB 0.923 43.054 42.059 0.120 0.000 1.247 297 L HN 0.482 nan 8.230 nan 0.000 0.416 298 Y N 3.930 124.294 120.300 0.107 0.000 2.323 298 Y HA 0.650 5.200 4.550 0.000 0.000 0.331 298 Y C 1.195 177.150 175.900 0.092 0.000 1.092 298 Y CA -0.764 57.385 58.100 0.081 0.000 1.150 298 Y CB 1.856 40.342 38.460 0.043 0.000 1.200 298 Y HN 0.755 nan 8.280 nan 0.000 0.472 299 G N 1.429 110.321 108.800 0.153 0.000 2.380 299 G HA2 -0.232 3.729 3.960 0.000 0.000 0.197 299 G HA3 -0.232 3.729 3.960 0.000 0.000 0.197 299 G C 0.113 174.806 174.900 -0.346 0.000 1.001 299 G CA -0.384 44.652 45.100 -0.107 0.000 0.668 299 G HN 0.435 nan 8.290 nan 0.000 0.483 300 F N 1.501 121.450 119.950 -0.001 0.000 2.791 300 F HA 0.534 5.061 4.527 0.000 0.000 0.308 300 F C 1.643 177.408 175.800 -0.059 0.000 1.138 300 F CA 0.407 58.390 58.000 -0.029 0.000 1.294 300 F CB 1.258 40.239 39.000 -0.032 0.000 0.975 300 F HN 0.786 nan 8.300 nan 0.000 0.512 301 G N -0.141 108.694 108.800 0.059 0.000 2.163 301 G HA2 -0.021 3.939 3.960 0.000 0.000 0.213 301 G HA3 -0.021 3.939 3.960 0.000 0.000 0.213 301 G C 0.366 175.255 174.900 -0.019 0.000 0.991 301 G CA -0.332 44.770 45.100 0.003 0.000 0.653 301 G HN 0.811 nan 8.290 nan 0.000 0.518 302 G N 0.000 108.808 108.800 0.014 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.105 45.100 0.008 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925