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 2f8n_1_F DATA FIRST_RESID 219 DATA SEQUENCE RKVLRDNIQG ITKPAIRRLA RRGGVKRISG LIYEETRGVL KVFLENVIRD DATA SEQUENCE AVTYTEHAKR KTVTAMDVVY ALKRQGRTLY GFGG 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 219 R HA 0.000 nan 4.340 nan 0.000 0.208 219 R C 0.000 176.302 176.300 0.003 0.000 0.893 219 R CA 0.000 56.102 56.100 0.003 0.000 0.921 219 R CB 0.000 30.302 30.300 0.003 0.000 0.687 220 K N 3.952 124.354 120.400 0.004 0.000 2.281 220 K HA 0.156 4.476 4.320 0.000 0.000 0.272 220 K C 0.338 176.940 176.600 0.004 0.000 1.048 220 K CA -0.383 55.906 56.287 0.003 0.000 0.898 220 K CB 1.197 33.699 32.500 0.003 0.000 1.128 220 K HN 0.498 nan 8.250 nan 0.000 0.460 221 V N 4.260 124.176 119.914 0.003 0.000 2.694 221 V HA 0.093 4.213 4.120 0.000 0.000 0.306 221 V C -0.076 176.020 176.094 0.004 0.000 1.054 221 V CA -0.088 62.215 62.300 0.004 0.000 1.161 221 V CB 0.023 31.848 31.823 0.003 0.000 0.916 221 V HN 0.564 nan 8.190 nan 0.000 0.490 222 L N 7.497 128.723 121.223 0.005 0.000 2.275 222 L HA 0.737 5.077 4.340 0.000 0.000 0.288 222 L C 0.428 177.301 176.870 0.006 0.000 1.046 222 L CA -0.474 54.369 54.840 0.006 0.000 0.805 222 L CB 1.025 43.087 42.059 0.006 0.000 1.193 222 L HN 0.920 nan 8.230 nan 0.000 0.426 223 R N 1.341 121.845 120.500 0.006 0.000 2.594 223 R HA 0.312 4.652 4.340 0.000 0.000 0.265 223 R C -1.128 175.176 176.300 0.007 0.000 1.070 223 R CA -1.056 55.048 56.100 0.006 0.000 0.909 223 R CB 1.156 31.459 30.300 0.005 0.000 1.243 223 R HN 0.479 nan 8.270 nan 0.000 0.455 224 D N 0.764 121.169 120.400 0.008 0.000 2.699 224 D HA -0.150 4.490 4.640 0.000 0.000 0.239 224 D C -0.230 176.075 176.300 0.009 0.000 1.136 224 D CA 0.831 54.836 54.000 0.009 0.000 0.668 224 D CB -0.566 40.238 40.800 0.008 0.000 1.060 224 D HN 0.671 nan 8.370 nan 0.000 0.429 225 N N -0.161 118.545 118.700 0.011 0.000 2.398 225 N HA 0.020 4.760 4.740 0.000 0.000 0.188 225 N C 1.681 177.199 175.510 0.013 0.000 1.122 225 N CA -0.002 53.054 53.050 0.011 0.000 0.866 225 N CB 0.132 38.626 38.487 0.011 0.000 0.970 225 N HN 0.443 nan 8.380 nan 0.000 0.462 226 I N 1.580 122.159 120.570 0.016 0.000 2.353 226 I HA -0.155 4.015 4.170 0.000 0.000 0.248 226 I C 1.792 177.919 176.117 0.017 0.000 1.119 226 I CA 1.184 62.496 61.300 0.020 0.000 1.417 226 I CB -0.024 37.991 38.000 0.024 0.000 1.078 226 I HN -0.055 nan 8.210 nan 0.000 0.421 227 Q N 0.298 120.106 119.800 0.013 0.000 2.508 227 Q HA -0.024 4.316 4.340 0.000 0.000 0.214 227 Q C 2.079 178.080 176.000 0.001 0.000 0.979 227 Q CA 1.036 56.845 55.803 0.009 0.000 0.911 227 Q CB -0.751 27.991 28.738 0.006 0.000 0.969 227 Q HN 0.633 nan 8.270 nan 0.000 0.504 228 G N 0.202 109.004 108.800 0.003 0.000 2.464 228 G HA2 -0.076 3.884 3.960 0.000 0.000 0.217 228 G HA3 -0.076 3.884 3.960 0.000 0.000 0.217 228 G C 0.776 175.674 174.900 -0.003 0.000 1.138 228 G CA -0.198 44.902 45.100 -0.001 0.000 0.793 228 G HN 0.213 nan 8.290 nan 0.000 0.539 229 I N 3.653 124.225 120.570 0.003 0.000 2.352 229 I HA 0.104 4.274 4.170 0.000 0.000 0.303 229 I C 1.253 177.367 176.117 -0.005 0.000 1.194 229 I CA -0.567 60.736 61.300 0.004 0.000 1.518 229 I CB -1.341 36.669 38.000 0.015 0.000 1.489 229 I HN 0.020 nan 8.210 nan 0.000 0.702 230 T N 1.211 115.750 114.554 -0.025 0.000 2.860 230 T HA 0.138 4.488 4.350 0.000 0.000 0.299 230 T C 1.338 175.974 174.700 -0.106 0.000 1.045 230 T CA -0.489 61.575 62.100 -0.060 0.000 1.071 230 T CB 1.706 70.535 68.868 -0.064 0.000 0.985 230 T HN 0.592 nan 8.240 nan 0.000 0.537 231 K N 1.372 121.641 120.400 -0.218 0.000 2.020 231 K HA -0.107 4.213 4.320 0.000 0.000 0.212 231 K C -0.818 175.599 176.600 -0.306 0.000 1.050 231 K CA 1.702 57.698 56.287 -0.485 0.000 0.929 231 K CB -1.313 30.747 32.500 -0.733 0.000 0.714 231 K HN 0.459 nan 8.250 nan 0.000 0.443 232 P HA -0.184 nan 4.420 nan 0.000 0.216 232 P C 0.884 178.149 177.300 -0.057 0.000 1.153 232 P CA 2.080 65.118 63.100 -0.104 0.000 0.858 232 P CB -0.055 31.599 31.700 -0.077 0.000 0.789 233 A N -0.730 122.060 122.820 -0.050 0.000 1.855 233 A HA -0.148 4.172 4.320 0.000 0.000 0.215 233 A C 2.171 179.757 177.584 0.004 0.000 1.191 233 A CA 1.380 53.405 52.037 -0.019 0.000 0.613 233 A CB -1.613 17.377 19.000 -0.016 0.000 0.829 233 A HN 0.100 nan 8.150 nan 0.000 0.442 234 I N -0.930 119.652 120.570 0.020 0.000 2.530 234 I HA -0.240 3.930 4.170 0.000 0.000 0.257 234 I C 2.670 178.855 176.117 0.113 0.000 1.179 234 I CA 1.279 62.631 61.300 0.086 0.000 1.440 234 I CB -0.277 37.840 38.000 0.196 0.000 1.087 234 I HN 0.341 nan 8.210 nan 0.000 0.440 235 R N 0.934 121.486 120.500 0.086 0.000 2.075 235 R HA -0.059 4.281 4.340 0.000 0.000 0.226 235 R C 2.462 178.791 176.300 0.048 0.000 1.114 235 R CA 0.971 57.129 56.100 0.097 0.000 0.972 235 R CB 0.036 30.367 30.300 0.051 0.000 0.869 235 R HN 0.285 nan 8.270 nan 0.000 0.437 236 R N 0.191 120.705 120.500 0.023 0.000 2.075 236 R HA -0.072 4.268 4.340 0.000 0.000 0.232 236 R C 2.391 178.698 176.300 0.012 0.000 1.126 236 R CA 1.174 57.281 56.100 0.013 0.000 0.963 236 R CB -0.369 29.933 30.300 0.003 0.000 0.858 236 R HN 0.198 nan 8.270 nan 0.000 0.435 237 L N 0.434 121.664 121.223 0.012 0.000 1.990 237 L HA -0.227 4.113 4.340 0.000 0.000 0.213 237 L C 2.739 179.611 176.870 0.004 0.000 1.072 237 L CA 1.575 56.416 54.840 0.002 0.000 0.755 237 L CB -0.702 41.355 42.059 -0.004 0.000 0.889 237 L HN 0.251 nan 8.230 nan 0.000 0.432 238 A N -0.379 122.451 122.820 0.017 0.000 1.940 238 A HA -0.202 4.118 4.320 0.000 0.000 0.219 238 A C 2.395 179.985 177.584 0.010 0.000 1.176 238 A CA 1.475 53.520 52.037 0.013 0.000 0.631 238 A CB -0.470 18.547 19.000 0.029 0.000 0.814 238 A HN 0.313 nan 8.150 nan 0.000 0.446 239 R N -0.818 119.691 120.500 0.015 0.000 2.092 239 R HA -0.094 4.246 4.340 0.000 0.000 0.231 239 R C 2.368 178.670 176.300 0.004 0.000 1.119 239 R CA 1.429 57.535 56.100 0.010 0.000 0.970 239 R CB -0.434 29.873 30.300 0.012 0.000 0.864 239 R HN 0.682 nan 8.270 nan 0.000 0.440 240 R N 0.611 121.112 120.500 0.001 0.000 2.189 240 R HA -0.054 4.286 4.340 0.000 0.000 0.218 240 R C 1.810 178.106 176.300 -0.006 0.000 1.074 240 R CA 1.347 57.445 56.100 -0.002 0.000 0.991 240 R CB -0.222 30.076 30.300 -0.004 0.000 0.883 240 R HN 0.216 nan 8.270 nan 0.000 0.457 241 G N -0.707 108.089 108.800 -0.007 0.000 2.920 241 G HA2 0.127 4.087 3.960 0.000 0.000 0.208 241 G HA3 0.127 4.087 3.960 0.000 0.000 0.208 241 G C 0.689 175.584 174.900 -0.009 0.000 1.159 241 G CA 0.234 45.327 45.100 -0.011 0.000 0.784 241 G HN 0.519 nan 8.290 nan 0.000 0.535 242 G N -0.981 107.816 108.800 -0.005 0.000 2.248 242 G HA2 -0.146 3.814 3.960 0.000 0.000 0.263 242 G HA3 -0.146 3.814 3.960 0.000 0.000 0.263 242 G C -0.143 174.755 174.900 -0.003 0.000 1.082 242 G CA -0.010 45.088 45.100 -0.003 0.000 0.863 242 G HN 0.731 nan 8.290 nan 0.000 0.495 243 V N 0.269 120.182 119.914 -0.001 0.000 2.435 243 V HA 0.528 4.648 4.120 0.000 0.000 0.290 243 V C 1.300 177.396 176.094 0.004 0.000 1.030 243 V CA 0.140 62.439 62.300 -0.002 0.000 0.881 243 V CB 1.772 33.592 31.823 -0.004 0.000 0.983 243 V HN 0.391 nan 8.190 nan 0.000 0.445 244 K N 3.295 123.696 120.400 0.002 0.000 2.276 244 K HA 0.246 4.566 4.320 0.000 0.000 0.198 244 K C 0.521 177.125 176.600 0.008 0.000 1.052 244 K CA 0.290 56.580 56.287 0.005 0.000 0.984 244 K CB 0.450 32.952 32.500 0.002 0.000 0.836 244 K HN 0.442 nan 8.250 nan 0.000 0.490 245 R N 1.201 121.701 120.500 0.001 0.000 2.513 245 R HA 0.413 4.753 4.340 0.000 0.000 0.301 245 R C -1.055 175.236 176.300 -0.014 0.000 0.968 245 R CA -0.545 55.554 56.100 -0.000 0.000 0.872 245 R CB 1.647 31.944 30.300 -0.005 0.000 1.177 245 R HN 0.119 nan 8.270 nan 0.000 0.444 246 I N 1.252 121.814 120.570 -0.013 0.000 2.389 246 I HA 0.169 4.339 4.170 0.000 0.000 0.288 246 I C 0.762 176.814 176.117 -0.108 0.000 0.999 246 I CA -0.670 60.590 61.300 -0.067 0.000 1.129 246 I CB 1.994 39.965 38.000 -0.048 0.000 1.288 246 I HN 0.403 nan 8.210 nan 0.000 0.444 247 S N 3.841 119.456 115.700 -0.141 0.000 2.568 247 S HA 0.112 4.582 4.470 0.000 0.000 0.282 247 S C 1.481 175.949 174.600 -0.220 0.000 1.338 247 S CA 0.277 58.397 58.200 -0.133 0.000 1.045 247 S CB 1.113 64.245 63.200 -0.114 0.000 0.873 247 S HN 0.856 nan 8.310 nan 0.000 0.516 248 G N 3.476 112.207 108.800 -0.116 0.000 2.470 248 G HA2 -0.070 3.890 3.960 0.000 0.000 0.220 248 G HA3 -0.070 3.890 3.960 0.000 0.000 0.220 248 G C 1.061 175.885 174.900 -0.125 0.000 1.121 248 G CA 0.467 45.521 45.100 -0.077 0.000 0.766 248 G HN 0.721 nan 8.290 nan 0.000 0.553 249 L N 0.649 121.793 121.223 -0.132 0.000 2.599 249 L HA 0.167 4.507 4.340 0.000 0.000 0.230 249 L C 2.305 179.079 176.870 -0.160 0.000 1.141 249 L CA -0.374 54.407 54.840 -0.099 0.000 0.877 249 L CB -0.088 41.935 42.059 -0.060 0.000 1.009 249 L HN 0.106 nan 8.230 nan 0.000 0.447 250 I N -0.390 119.986 120.570 -0.322 0.000 2.179 250 I HA -0.298 3.872 4.170 0.000 0.000 0.242 250 I C 2.432 178.388 176.117 -0.269 0.000 1.088 250 I CA 1.868 62.966 61.300 -0.336 0.000 1.357 250 I CB -0.909 36.820 38.000 -0.453 0.000 1.051 250 I HN 0.255 nan 8.210 nan 0.000 0.409 251 Y N 1.141 121.438 120.300 -0.005 0.000 2.030 251 Y HA -0.272 4.278 4.550 0.000 0.000 0.274 251 Y C 2.775 178.673 175.900 -0.003 0.000 1.153 251 Y CA 1.199 59.296 58.100 -0.005 0.000 1.115 251 Y CB -0.607 37.851 38.460 -0.004 0.000 0.969 251 Y HN 0.120 nan 8.280 nan 0.000 0.488 252 E N 0.429 120.706 120.200 0.129 0.000 2.085 252 E HA -0.234 4.116 4.350 0.000 0.000 0.194 252 E C 2.066 178.687 176.600 0.036 0.000 0.994 252 E CA 1.363 57.807 56.400 0.072 0.000 0.801 252 E CB -0.271 29.460 29.700 0.052 0.000 0.743 252 E HN 0.461 nan 8.360 nan 0.000 0.453 253 E N 0.096 120.299 120.200 0.005 0.000 2.058 253 E HA -0.146 4.204 4.350 0.000 0.000 0.194 253 E C 1.947 178.549 176.600 0.003 0.000 0.997 253 E CA 2.079 58.474 56.400 -0.008 0.000 0.801 253 E CB -0.280 29.398 29.700 -0.037 0.000 0.746 253 E HN 0.109 nan 8.360 nan 0.000 0.450 254 T N 0.567 115.125 114.554 0.007 0.000 2.788 254 T HA -0.107 4.243 4.350 0.000 0.000 0.268 254 T C 1.747 176.464 174.700 0.028 0.000 1.044 254 T CA 1.379 63.489 62.100 0.016 0.000 1.139 254 T CB -0.211 68.675 68.868 0.031 0.000 0.867 254 T HN 0.214 nan 8.240 nan 0.000 0.454 255 R N 0.644 121.170 120.500 0.043 0.000 2.096 255 R HA -0.017 4.323 4.340 0.000 0.000 0.235 255 R C 2.886 179.208 176.300 0.037 0.000 1.127 255 R CA 1.287 57.412 56.100 0.041 0.000 0.968 255 R CB -0.793 29.535 30.300 0.046 0.000 0.861 255 R HN 0.437 nan 8.270 nan 0.000 0.440 256 G N 0.859 109.679 108.800 0.033 0.000 2.421 256 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 256 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 256 G C 1.511 176.434 174.900 0.039 0.000 1.171 256 G CA 0.652 45.771 45.100 0.031 0.000 0.775 256 G HN 0.122 nan 8.290 nan 0.000 0.543 257 V N 0.664 120.598 119.914 0.034 0.000 2.343 257 V HA -0.122 3.998 4.120 0.000 0.000 0.247 257 V C 2.689 178.825 176.094 0.070 0.000 1.051 257 V CA 1.640 63.966 62.300 0.044 0.000 1.036 257 V CB -0.399 31.436 31.823 0.020 0.000 0.654 257 V HN 0.355 nan 8.190 nan 0.000 0.451 258 L N 0.792 122.043 121.223 0.047 0.000 1.989 258 L HA -0.212 4.128 4.340 0.000 0.000 0.211 258 L C 2.437 179.383 176.870 0.126 0.000 1.071 258 L CA 2.562 57.439 54.840 0.062 0.000 0.749 258 L CB -1.008 41.067 42.059 0.027 0.000 0.890 258 L HN 0.312 nan 8.230 nan 0.000 0.431 259 K N -1.095 119.356 120.400 0.085 0.000 2.089 259 K HA -0.183 4.137 4.320 0.000 0.000 0.210 259 K C 1.822 178.472 176.600 0.085 0.000 1.048 259 K CA 2.162 58.495 56.287 0.076 0.000 0.926 259 K CB -0.312 32.218 32.500 0.049 0.000 0.714 259 K HN 0.318 nan 8.250 nan 0.000 0.448 260 V N 0.603 120.571 119.914 0.091 0.000 2.270 260 V HA -0.202 3.918 4.120 0.000 0.000 0.245 260 V C 1.997 178.149 176.094 0.098 0.000 1.043 260 V CA 1.963 64.309 62.300 0.076 0.000 1.014 260 V CB -0.674 31.192 31.823 0.070 0.000 0.645 260 V HN 0.368 nan 8.190 nan 0.000 0.447 261 F N 0.462 120.414 119.950 0.002 0.000 2.065 261 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 261 F C 2.133 177.933 175.800 0.001 0.000 1.112 261 F CA 1.949 59.950 58.000 0.002 0.000 1.212 261 F CB -0.293 38.708 39.000 0.001 0.000 0.975 261 F HN 0.008 nan 8.300 nan 0.000 0.476 262 L N 0.018 121.365 121.223 0.206 0.000 2.046 262 L HA -0.226 4.114 4.340 0.000 0.000 0.208 262 L C 2.403 179.252 176.870 -0.035 0.000 1.077 262 L CA 1.867 56.749 54.840 0.070 0.000 0.747 262 L CB -0.832 41.303 42.059 0.128 0.000 0.896 262 L HN 0.232 nan 8.230 nan 0.000 0.432 263 E N -0.166 120.027 120.200 -0.011 0.000 2.118 263 E HA -0.201 4.149 4.350 0.000 0.000 0.195 263 E C 1.901 178.462 176.600 -0.066 0.000 0.992 263 E CA 0.983 57.367 56.400 -0.027 0.000 0.804 263 E CB -0.112 29.582 29.700 -0.009 0.000 0.741 263 E HN 0.488 nan 8.360 nan 0.000 0.458 264 N N 0.520 119.156 118.700 -0.107 0.000 2.062 264 N HA -0.115 4.625 4.740 0.000 0.000 0.191 264 N C 2.068 177.470 175.510 -0.179 0.000 1.042 264 N CA 1.084 54.049 53.050 -0.141 0.000 0.845 264 N CB -0.326 38.061 38.487 -0.167 0.000 1.024 264 N HN 0.015 nan 8.380 nan 0.000 0.424 265 V N 2.169 121.905 119.914 -0.296 0.000 2.332 265 V HA -0.176 3.944 4.120 0.000 0.000 0.248 265 V C 2.316 178.344 176.094 -0.110 0.000 1.055 265 V CA 1.241 63.392 62.300 -0.248 0.000 1.038 265 V CB -0.430 31.175 31.823 -0.363 0.000 0.651 265 V HN 0.236 nan 8.190 nan 0.000 0.450 266 I N -0.327 120.190 120.570 -0.089 0.000 2.252 266 I HA -0.206 3.964 4.170 0.000 0.000 0.245 266 I C 2.750 178.849 176.117 -0.030 0.000 1.102 266 I CA 1.550 62.826 61.300 -0.039 0.000 1.385 266 I CB -0.478 37.506 38.000 -0.026 0.000 1.064 266 I HN 0.231 nan 8.210 nan 0.000 0.414 267 R N 1.147 121.620 120.500 -0.047 0.000 2.091 267 R HA -0.221 4.119 4.340 0.000 0.000 0.238 267 R C 1.773 178.038 176.300 -0.059 0.000 1.136 267 R CA 2.168 58.239 56.100 -0.047 0.000 0.959 267 R CB -0.191 30.077 30.300 -0.053 0.000 0.856 267 R HN 0.303 nan 8.270 nan 0.000 0.437 268 D N 0.195 120.557 120.400 -0.064 0.000 2.103 268 D HA -0.073 4.567 4.640 0.000 0.000 0.199 268 D C 1.836 178.124 176.300 -0.020 0.000 0.978 268 D CA 1.473 55.419 54.000 -0.091 0.000 0.829 268 D CB -0.432 40.342 40.800 -0.044 0.000 0.981 268 D HN 0.368 nan 8.370 nan 0.000 0.464 269 A N 0.893 123.765 122.820 0.087 0.000 1.869 269 A HA -0.216 4.104 4.320 0.000 0.000 0.218 269 A C 2.557 180.228 177.584 0.145 0.000 1.203 269 A CA 1.966 54.113 52.037 0.184 0.000 0.638 269 A CB -1.038 18.017 19.000 0.091 0.000 0.831 269 A HN 0.158 nan 8.150 nan 0.000 0.450 270 V N -0.212 119.737 119.914 0.057 0.000 2.392 270 V HA -0.252 3.868 4.120 0.000 0.000 0.249 270 V C 2.711 178.823 176.094 0.029 0.000 1.059 270 V CA 2.459 64.784 62.300 0.042 0.000 1.051 270 V CB -1.324 30.508 31.823 0.014 0.000 0.658 270 V HN 0.657 nan 8.190 nan 0.000 0.455 271 T N -1.079 113.454 114.554 -0.035 0.000 2.720 271 T HA -0.223 4.127 4.350 0.000 0.000 0.268 271 T C 1.702 176.374 174.700 -0.046 0.000 1.037 271 T CA 1.929 63.975 62.100 -0.090 0.000 1.144 271 T CB -0.378 68.358 68.868 -0.220 0.000 0.864 271 T HN 0.529 nan 8.240 nan 0.000 0.444 272 Y N 1.525 121.859 120.300 0.057 0.000 2.145 272 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 272 Y C 3.088 179.050 175.900 0.104 0.000 1.145 272 Y CA 1.236 59.385 58.100 0.081 0.000 1.148 272 Y CB -0.780 37.732 38.460 0.087 0.000 0.981 272 Y HN 0.165 nan 8.280 nan 0.000 0.507 273 T N -0.102 114.589 114.554 0.228 0.000 2.607 273 T HA -0.250 4.100 4.350 0.000 0.000 0.267 273 T C 1.582 176.346 174.700 0.107 0.000 1.049 273 T CA 1.886 64.072 62.100 0.144 0.000 1.162 273 T CB -0.403 68.522 68.868 0.094 0.000 0.863 273 T HN 0.410 nan 8.240 nan 0.000 0.424 274 E N -0.190 120.058 120.200 0.080 0.000 2.110 274 E HA -0.199 4.151 4.350 0.000 0.000 0.193 274 E C 2.124 178.750 176.600 0.043 0.000 0.988 274 E CA 1.186 57.612 56.400 0.044 0.000 0.804 274 E CB -0.229 29.485 29.700 0.023 0.000 0.745 274 E HN 0.621 nan 8.360 nan 0.000 0.458 275 H N 0.343 119.429 119.070 0.027 0.000 2.387 275 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 275 H C 1.406 176.759 175.328 0.042 0.000 1.099 275 H CA 1.627 57.693 56.048 0.029 0.000 1.315 275 H CB 0.052 29.838 29.762 0.040 0.000 1.380 275 H HN 0.114 nan 8.280 nan 0.000 0.513 276 A N 0.380 123.248 122.820 0.080 0.000 2.327 276 A HA 0.131 4.451 4.320 0.000 0.000 0.228 276 A C 0.199 177.780 177.584 -0.005 0.000 1.275 276 A CA 0.008 52.072 52.037 0.045 0.000 0.875 276 A CB -0.484 18.590 19.000 0.122 0.000 0.925 276 A HN 0.523 nan 8.150 nan 0.000 0.493 277 K N -0.209 120.167 120.400 -0.040 0.000 4.075 277 K HA -0.204 4.116 4.320 0.000 0.000 0.278 277 K C -0.120 176.480 176.600 -0.000 0.000 0.862 277 K CA 0.840 57.110 56.287 -0.029 0.000 0.762 277 K CB -1.095 31.377 32.500 -0.046 0.000 1.660 277 K HN 0.654 nan 8.250 nan 0.000 0.437 278 R N 0.508 121.019 120.500 0.017 0.000 2.771 278 R HA 0.266 4.606 4.340 0.000 0.000 0.274 278 R C 0.260 176.574 176.300 0.023 0.000 0.987 278 R CA -0.912 55.203 56.100 0.024 0.000 0.908 278 R CB 1.139 31.464 30.300 0.041 0.000 1.213 278 R HN 0.119 nan 8.270 nan 0.000 0.468 279 K N 0.142 120.554 120.400 0.020 0.000 2.358 279 K HA 0.158 4.478 4.320 0.000 0.000 0.197 279 K C -0.322 176.290 176.600 0.021 0.000 1.025 279 K CA 0.411 56.709 56.287 0.018 0.000 1.104 279 K CB 1.092 33.599 32.500 0.012 0.000 0.855 279 K HN 0.418 nan 8.250 nan 0.000 0.531 280 T N 1.358 115.928 114.554 0.026 0.000 2.797 280 T HA 0.247 4.597 4.350 0.000 0.000 0.279 280 T C -0.280 174.441 174.700 0.035 0.000 0.991 280 T CA -0.524 61.592 62.100 0.027 0.000 0.979 280 T CB 2.463 71.346 68.868 0.025 0.000 0.943 280 T HN -0.264 nan 8.240 nan 0.000 0.444 281 V N 4.944 124.876 119.914 0.031 0.000 2.389 281 V HA 0.317 4.437 4.120 0.000 0.000 0.264 281 V C 1.074 177.183 176.094 0.025 0.000 1.049 281 V CA -0.511 61.810 62.300 0.035 0.000 0.932 281 V CB 0.433 32.271 31.823 0.026 0.000 1.011 281 V HN 1.107 nan 8.190 nan 0.000 0.475 282 T N 2.504 117.076 114.554 0.031 0.000 2.918 282 T HA 0.573 4.923 4.350 0.000 0.000 0.283 282 T C 1.316 176.009 174.700 -0.011 0.000 1.001 282 T CA -0.046 62.063 62.100 0.016 0.000 1.041 282 T CB 1.855 70.737 68.868 0.024 0.000 1.028 282 T HN 0.630 nan 8.240 nan 0.000 0.511 283 A N 1.890 124.697 122.820 -0.021 0.000 2.024 283 A HA -0.024 4.296 4.320 0.000 0.000 0.220 283 A C 2.292 179.812 177.584 -0.106 0.000 1.164 283 A CA 1.159 53.158 52.037 -0.064 0.000 0.643 283 A CB -0.858 18.146 19.000 0.008 0.000 0.806 283 A HN 0.781 nan 8.150 nan 0.000 0.451 284 M N 0.009 119.541 119.600 -0.113 0.000 2.229 284 M HA -0.102 4.378 4.480 0.000 0.000 0.264 284 M C 1.354 177.506 176.300 -0.248 0.000 1.063 284 M CA 1.194 56.323 55.300 -0.284 0.000 1.114 284 M CB -1.346 31.114 32.600 -0.234 0.000 1.387 284 M HN 0.379 nan 8.290 nan 0.000 0.420 285 D N 0.020 120.397 120.400 -0.039 0.000 2.097 285 D HA -0.115 4.525 4.640 0.000 0.000 0.195 285 D C 2.229 178.561 176.300 0.054 0.000 0.989 285 D CA 1.194 55.241 54.000 0.078 0.000 0.827 285 D CB -0.241 40.636 40.800 0.128 0.000 0.966 285 D HN 0.163 nan 8.370 nan 0.000 0.456 286 V N 1.010 120.913 119.914 -0.018 0.000 2.343 286 V HA -0.203 3.917 4.120 0.000 0.000 0.247 286 V C 2.722 178.777 176.094 -0.064 0.000 1.051 286 V CA 1.005 63.281 62.300 -0.040 0.000 1.036 286 V CB -0.444 31.316 31.823 -0.105 0.000 0.654 286 V HN 0.041 nan 8.190 nan 0.000 0.451 287 V N -1.045 118.780 119.914 -0.149 0.000 2.332 287 V HA -0.310 3.810 4.120 0.000 0.000 0.248 287 V C 2.131 178.155 176.094 -0.117 0.000 1.055 287 V CA 2.225 64.425 62.300 -0.165 0.000 1.038 287 V CB -0.792 30.870 31.823 -0.269 0.000 0.651 287 V HN 0.564 nan 8.190 nan 0.000 0.450 288 Y N 0.040 120.274 120.300 -0.110 0.000 2.242 288 Y HA -0.159 4.391 4.550 0.000 0.000 0.291 288 Y C 2.542 178.433 175.900 -0.015 0.000 1.137 288 Y CA 0.775 58.761 58.100 -0.191 0.000 1.181 288 Y CB -0.366 37.722 38.460 -0.621 0.000 0.989 288 Y HN 0.242 nan 8.280 nan 0.000 0.527 289 A N 0.436 123.389 122.820 0.223 0.000 1.877 289 A HA -0.179 4.141 4.320 0.000 0.000 0.216 289 A C 2.134 179.776 177.584 0.097 0.000 1.186 289 A CA 1.458 53.633 52.037 0.229 0.000 0.620 289 A CB -1.097 17.997 19.000 0.157 0.000 0.822 289 A HN 0.470 nan 8.150 nan 0.000 0.443 290 L N -0.679 120.571 121.223 0.045 0.000 2.127 290 L HA -0.211 4.129 4.340 0.000 0.000 0.211 290 L C 2.615 179.518 176.870 0.055 0.000 1.089 290 L CA 1.886 56.740 54.840 0.024 0.000 0.757 290 L CB -0.348 41.730 42.059 0.030 0.000 0.899 290 L HN 0.495 nan 8.230 nan 0.000 0.434 291 K N 0.202 120.656 120.400 0.089 0.000 2.062 291 K HA -0.128 4.192 4.320 0.000 0.000 0.205 291 K C 2.274 178.927 176.600 0.090 0.000 1.051 291 K CA 0.817 57.162 56.287 0.098 0.000 0.941 291 K CB 0.049 32.629 32.500 0.133 0.000 0.719 291 K HN 0.139 nan 8.250 nan 0.000 0.440 292 R N 0.517 121.085 120.500 0.113 0.000 2.139 292 R HA -0.149 4.191 4.340 0.000 0.000 0.243 292 R C 1.672 178.000 176.300 0.047 0.000 1.145 292 R CA 1.601 57.754 56.100 0.089 0.000 0.976 292 R CB -0.058 30.308 30.300 0.109 0.000 0.866 292 R HN 0.432 nan 8.270 nan 0.000 0.449 293 Q N -0.887 118.934 119.800 0.035 0.000 2.320 293 Q HA 0.114 4.454 4.340 0.000 0.000 0.201 293 Q C 0.740 176.758 176.000 0.030 0.000 0.910 293 Q CA 0.379 56.190 55.803 0.013 0.000 0.946 293 Q CB 0.997 29.718 28.738 -0.028 0.000 1.062 293 Q HN 0.509 nan 8.270 nan 0.000 0.503 294 G N 2.164 110.988 108.800 0.040 0.000 2.155 294 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 294 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 294 G C 0.202 175.128 174.900 0.043 0.000 0.983 294 G CA -0.034 45.090 45.100 0.040 0.000 0.676 294 G HN 0.308 nan 8.290 nan 0.000 0.528 295 R N 1.100 121.632 120.500 0.053 0.000 3.559 295 R HA 0.282 4.622 4.340 0.000 0.000 0.273 295 R C 0.079 176.408 176.300 0.048 0.000 1.423 295 R CA -0.266 55.869 56.100 0.060 0.000 1.581 295 R CB 0.133 30.500 30.300 0.112 0.000 1.338 295 R HN 0.219 nan 8.270 nan 0.000 0.667 296 T N 2.266 116.838 114.554 0.031 0.000 2.891 296 T HA -0.034 4.316 4.350 0.000 0.000 0.296 296 T C -0.037 174.666 174.700 0.006 0.000 1.025 296 T CA 0.527 62.649 62.100 0.038 0.000 1.149 296 T CB 0.269 69.155 68.868 0.030 0.000 1.007 296 T HN 0.198 nan 8.240 nan 0.000 0.528 297 L N 5.369 126.648 121.223 0.094 0.000 2.356 297 L HA 0.528 4.868 4.340 0.000 0.000 0.277 297 L C -1.405 175.668 176.870 0.337 0.000 0.996 297 L CA -0.729 54.195 54.840 0.139 0.000 0.822 297 L CB 0.910 43.052 42.059 0.139 0.000 1.256 297 L HN 0.450 nan 8.230 nan 0.000 0.413 298 Y N 3.301 123.663 120.300 0.104 0.000 2.419 298 Y HA 0.626 5.176 4.550 -0.000 0.000 0.328 298 Y C 1.252 177.193 175.900 0.068 0.000 1.162 298 Y CA -1.178 56.963 58.100 0.069 0.000 1.174 298 Y CB 1.829 40.306 38.460 0.029 0.000 1.228 298 Y HN 0.744 nan 8.280 nan 0.000 0.473 299 G N 1.113 109.980 108.800 0.110 0.000 2.131 299 G HA2 -0.249 3.711 3.960 0.000 0.000 0.201 299 G HA3 -0.249 3.711 3.960 0.000 0.000 0.201 299 G C -0.171 174.421 174.900 -0.512 0.000 1.000 299 G CA 0.083 45.074 45.100 -0.182 0.000 0.680 299 G HN 0.570 nan 8.290 nan 0.000 0.514 300 F N -0.576 119.373 119.950 -0.002 0.000 3.064 300 F HA 0.312 4.838 4.527 -0.000 0.000 0.384 300 F C 1.864 177.626 175.800 -0.063 0.000 1.083 300 F CA -0.087 57.897 58.000 -0.027 0.000 1.037 300 F CB 0.358 39.344 39.000 -0.023 0.000 1.322 300 F HN 0.286 nan 8.300 nan 0.000 0.535 301 G N 1.622 110.460 108.800 0.062 0.000 2.729 301 G HA2 0.343 4.303 3.960 0.000 0.000 0.275 301 G HA3 0.343 4.303 3.960 0.000 0.000 0.275 301 G C 1.007 175.887 174.900 -0.033 0.000 0.677 301 G CA 0.692 45.777 45.100 -0.025 0.000 2.102 301 G HN 0.603 nan 8.290 nan 0.000 0.567 302 G N 0.000 108.791 108.800 -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 45.094 45.100 -0.011 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925