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 2a1j_1_B DATA FIRST_RESID 218 DATA SEQUENCE DPADLLMEKL EQDFVSRVTE CLTTVKSVNK TDSQTLLTTF GSLEQLIAAS DATA SEQUENCE REDLALCPGL GPQKARRLFD VLHEPFLKV 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 218 D HA 0.000 nan 4.640 nan 0.000 0.175 218 D C 0.000 176.301 176.300 0.002 0.000 2.045 218 D CA 0.000 54.001 54.000 0.002 0.000 0.868 218 D CB 0.000 40.801 40.800 0.002 0.000 0.688 219 P HA 0.112 nan 4.420 nan 0.000 0.202 219 P C 0.153 177.454 177.300 0.002 0.000 1.171 219 P CA 1.326 64.427 63.100 0.001 0.000 0.925 219 P CB 0.008 31.708 31.700 0.001 0.000 0.760 220 A N -1.040 121.781 122.820 0.002 0.000 3.045 220 A HA 0.220 4.527 4.320 -0.022 0.000 0.244 220 A C 0.804 178.389 177.584 0.001 0.000 0.917 220 A CA -0.336 51.702 52.037 0.002 0.000 1.075 220 A CB -0.217 18.785 19.000 0.003 0.000 1.202 220 A HN -0.028 nan 8.150 nan 0.000 0.486 221 D N 0.069 120.470 120.400 0.001 0.000 2.221 221 D HA -0.139 4.488 4.640 -0.022 0.000 0.204 221 D C 1.623 177.925 176.300 0.003 0.000 0.982 221 D CA 0.943 54.944 54.000 0.001 0.000 0.857 221 D CB 0.168 40.968 40.800 0.001 0.000 0.934 221 D HN 0.424 nan 8.370 nan 0.000 0.475 222 L N 0.371 121.596 121.223 0.004 0.000 2.083 222 L HA -0.119 4.208 4.340 -0.022 0.000 0.209 222 L C 2.267 179.142 176.870 0.008 0.000 1.083 222 L CA 0.916 55.760 54.840 0.006 0.000 0.752 222 L CB -0.853 41.210 42.059 0.006 0.000 0.899 222 L HN 0.079 nan 8.230 nan 0.000 0.433 223 L N -0.973 120.255 121.223 0.007 0.000 2.056 223 L HA -0.182 4.145 4.340 -0.022 0.000 0.207 223 L C 2.482 179.358 176.870 0.010 0.000 1.078 223 L CA 1.765 56.611 54.840 0.009 0.000 0.749 223 L CB -0.507 41.557 42.059 0.007 0.000 0.901 223 L HN 0.367 nan 8.230 nan 0.000 0.433 224 M N -0.473 119.130 119.600 0.005 0.000 2.159 224 M HA -0.215 4.252 4.480 -0.022 0.000 0.263 224 M C 1.958 178.263 176.300 0.007 0.000 1.063 224 M CA 1.917 57.218 55.300 0.002 0.000 1.110 224 M CB -0.352 32.245 32.600 -0.005 0.000 1.374 224 M HN 0.311 nan 8.290 nan 0.000 0.411 225 E N -0.015 120.190 120.200 0.010 0.000 2.077 225 E HA -0.233 4.104 4.350 -0.022 0.000 0.193 225 E C 1.999 178.613 176.600 0.024 0.000 0.989 225 E CA 1.532 57.941 56.400 0.015 0.000 0.800 225 E CB -0.127 29.581 29.700 0.013 0.000 0.746 225 E HN 0.472 nan 8.360 nan 0.000 0.452 226 K N 0.860 121.273 120.400 0.023 0.000 2.025 226 K HA -0.090 4.217 4.320 -0.022 0.000 0.207 226 K C 1.849 178.473 176.600 0.041 0.000 1.049 226 K CA 1.035 57.339 56.287 0.028 0.000 0.933 226 K CB -0.145 32.368 32.500 0.022 0.000 0.714 226 K HN 0.053 nan 8.250 nan 0.000 0.438 227 L N 0.380 121.626 121.223 0.039 0.000 2.201 227 L HA -0.115 4.213 4.340 -0.022 0.000 0.212 227 L C 2.354 179.274 176.870 0.084 0.000 1.105 227 L CA 1.161 56.035 54.840 0.057 0.000 0.775 227 L CB -0.317 41.764 42.059 0.038 0.000 0.913 227 L HN 0.339 nan 8.230 nan 0.000 0.440 228 E N -0.470 119.765 120.200 0.059 0.000 2.028 228 E HA -0.216 4.121 4.350 -0.022 0.000 0.190 228 E C 2.210 178.880 176.600 0.116 0.000 0.984 228 E CA 0.644 57.084 56.400 0.068 0.000 0.800 228 E CB 0.062 29.780 29.700 0.029 0.000 0.758 228 E HN 0.290 nan 8.360 nan 0.000 0.448 229 Q N 1.020 120.869 119.800 0.081 0.000 2.135 229 Q HA -0.189 4.138 4.340 -0.022 0.000 0.204 229 Q C 1.499 177.552 176.000 0.087 0.000 0.981 229 Q CA 1.437 57.285 55.803 0.075 0.000 0.856 229 Q CB -0.192 28.574 28.738 0.048 0.000 0.902 229 Q HN 0.274 nan 8.270 nan 0.000 0.425 230 D N -0.913 119.544 120.400 0.094 0.000 2.117 230 D HA -0.119 4.508 4.640 -0.022 0.000 0.198 230 D C 1.680 178.031 176.300 0.086 0.000 0.982 230 D CA 0.585 54.630 54.000 0.075 0.000 0.828 230 D CB -0.432 40.409 40.800 0.068 0.000 0.967 230 D HN 0.238 nan 8.370 nan 0.000 0.464 231 F N 1.406 121.360 119.950 0.006 0.000 2.102 231 F HA -0.202 4.308 4.527 -0.028 0.000 0.298 231 F C 2.202 178.007 175.800 0.009 0.000 1.105 231 F CA 1.071 59.075 58.000 0.007 0.000 1.239 231 F CB -0.132 38.873 39.000 0.008 0.000 0.991 231 F HN -0.237 nan 8.300 nan 0.000 0.474 232 V N -0.118 119.954 119.914 0.264 0.000 2.427 232 V HA -0.262 3.845 4.120 -0.022 0.000 0.248 232 V C 2.608 178.716 176.094 0.024 0.000 1.051 232 V CA 1.931 64.338 62.300 0.178 0.000 1.048 232 V CB -0.773 31.154 31.823 0.174 0.000 0.666 232 V HN 0.588 nan 8.190 nan 0.000 0.456 233 S N -0.396 115.311 115.700 0.011 0.000 2.461 233 S HA -0.128 4.329 4.470 -0.022 0.000 0.228 233 S C 2.102 176.665 174.600 -0.061 0.000 1.005 233 S CA 0.699 58.891 58.200 -0.014 0.000 0.942 233 S CB -0.301 62.900 63.200 0.002 0.000 0.776 233 S HN 0.468 nan 8.310 nan 0.000 0.514 234 R N 0.578 121.004 120.500 -0.124 0.000 2.090 234 R HA 0.067 4.395 4.340 -0.022 0.000 0.228 234 R C 2.166 178.346 176.300 -0.199 0.000 1.110 234 R CA 1.267 57.260 56.100 -0.179 0.000 0.973 234 R CB -0.856 29.285 30.300 -0.266 0.000 0.869 234 R HN 0.424 nan 8.270 nan 0.000 0.440 235 V N 0.460 120.228 119.914 -0.243 0.000 2.407 235 V HA -0.236 3.872 4.120 -0.022 0.000 0.248 235 V C 2.177 178.225 176.094 -0.076 0.000 1.055 235 V CA 2.106 64.307 62.300 -0.164 0.000 1.049 235 V CB -0.507 31.256 31.823 -0.100 0.000 0.662 235 V HN 0.389 nan 8.190 nan 0.000 0.455 236 T N -0.630 113.893 114.554 -0.052 0.000 2.746 236 T HA -0.188 4.149 4.350 -0.022 0.000 0.267 236 T C 1.782 176.462 174.700 -0.033 0.000 1.039 236 T CA 1.525 63.610 62.100 -0.025 0.000 1.142 236 T CB -0.224 68.638 68.868 -0.009 0.000 0.866 236 T HN 0.593 nan 8.240 nan 0.000 0.444 237 E N 0.207 120.378 120.200 -0.048 0.000 2.070 237 E HA -0.173 4.164 4.350 -0.022 0.000 0.197 237 E C 2.519 179.093 176.600 -0.043 0.000 1.004 237 E CA 1.432 57.806 56.400 -0.044 0.000 0.805 237 E CB -0.326 29.341 29.700 -0.055 0.000 0.744 237 E HN 0.509 nan 8.360 nan 0.000 0.451 238 C N 0.543 119.810 119.300 -0.056 0.000 2.442 238 C HA -0.122 4.325 4.460 -0.022 0.000 0.279 238 C C 2.671 177.641 174.990 -0.032 0.000 1.237 238 C CA 0.492 59.482 59.018 -0.047 0.000 1.722 238 C CB -1.052 26.653 27.740 -0.059 0.000 2.056 238 C HN 0.382 nan 8.230 nan 0.000 0.469 239 L N 1.253 122.459 121.223 -0.030 0.000 2.131 239 L HA -0.113 4.214 4.340 -0.022 0.000 0.210 239 L C 2.616 179.481 176.870 -0.008 0.000 1.092 239 L CA 1.976 56.805 54.840 -0.017 0.000 0.759 239 L CB -1.224 40.830 42.059 -0.008 0.000 0.903 239 L HN 0.541 nan 8.230 nan 0.000 0.435 240 T N -5.399 109.150 114.554 -0.008 0.000 3.163 240 T HA -0.080 4.257 4.350 -0.022 0.000 0.260 240 T C 1.645 176.343 174.700 -0.004 0.000 1.156 240 T CA 0.927 63.026 62.100 -0.003 0.000 1.072 240 T CB -0.354 68.512 68.868 -0.002 0.000 0.937 240 T HN 0.135 nan 8.240 nan 0.000 0.528 241 T N 1.847 116.396 114.554 -0.008 0.000 2.833 241 T HA 0.057 4.394 4.350 -0.022 0.000 0.269 241 T C 0.906 175.605 174.700 -0.002 0.000 1.054 241 T CA 0.418 62.515 62.100 -0.006 0.000 1.135 241 T CB -0.343 68.519 68.868 -0.010 0.000 0.869 241 T HN 0.308 nan 8.240 nan 0.000 0.466 242 V N 2.374 122.287 119.914 -0.001 0.000 2.924 242 V HA 0.113 4.220 4.120 -0.022 0.000 0.305 242 V C 0.776 176.876 176.094 0.009 0.000 1.073 242 V CA -0.779 61.524 62.300 0.004 0.000 1.098 242 V CB 0.817 32.643 31.823 0.005 0.000 1.000 242 V HN 0.193 nan 8.190 nan 0.000 0.484 243 K N 2.695 123.102 120.400 0.012 0.000 2.430 243 K HA -0.007 4.300 4.320 -0.022 0.000 0.280 243 K C 0.465 177.074 176.600 0.015 0.000 1.063 243 K CA 0.343 56.638 56.287 0.013 0.000 1.071 243 K CB 0.022 32.531 32.500 0.015 0.000 0.899 243 K HN 0.885 nan 8.250 nan 0.000 0.473 244 S N 1.757 117.464 115.700 0.012 0.000 4.045 244 S HA -0.151 4.307 4.470 -0.022 0.000 0.208 244 S C -0.069 174.541 174.600 0.016 0.000 0.369 244 S CA 0.068 58.276 58.200 0.012 0.000 1.395 244 S CB -0.554 62.652 63.200 0.010 0.000 1.660 244 S HN 0.356 nan 8.310 nan 0.000 0.307 245 V N 5.326 125.250 119.914 0.016 0.000 2.444 245 V HA 0.262 4.369 4.120 -0.022 0.000 0.294 245 V C 0.576 176.681 176.094 0.017 0.000 1.022 245 V CA -1.015 61.297 62.300 0.020 0.000 0.850 245 V CB 1.766 33.601 31.823 0.021 0.000 0.992 245 V HN 0.703 nan 8.190 nan 0.000 0.426 246 N N 3.161 121.873 118.700 0.020 0.000 2.453 246 N HA 0.066 4.793 4.740 -0.022 0.000 0.253 246 N C 1.241 176.762 175.510 0.018 0.000 1.252 246 N CA -0.065 52.996 53.050 0.018 0.000 0.917 246 N CB 1.072 39.572 38.487 0.022 0.000 1.117 246 N HN 0.678 nan 8.380 nan 0.000 0.442 247 K N 1.058 121.467 120.400 0.015 0.000 2.074 247 K HA -0.170 4.137 4.320 -0.022 0.000 0.209 247 K C 1.292 177.906 176.600 0.023 0.000 1.048 247 K CA 1.687 57.984 56.287 0.016 0.000 0.926 247 K CB -0.044 32.464 32.500 0.013 0.000 0.713 247 K HN 0.520 nan 8.250 nan 0.000 0.444 248 T N 1.506 116.074 114.554 0.023 0.000 2.701 248 T HA -0.124 4.213 4.350 -0.022 0.000 0.263 248 T C 1.313 176.034 174.700 0.035 0.000 1.040 248 T CA 1.379 63.496 62.100 0.027 0.000 1.147 248 T CB -0.445 68.438 68.868 0.024 0.000 0.865 248 T HN 0.311 nan 8.240 nan 0.000 0.426 249 D N 1.610 122.031 120.400 0.036 0.000 2.157 249 D HA -0.155 4.472 4.640 -0.022 0.000 0.191 249 D C 2.517 178.850 176.300 0.055 0.000 1.004 249 D CA 2.010 56.038 54.000 0.046 0.000 0.854 249 D CB -0.354 40.471 40.800 0.041 0.000 0.936 249 D HN 0.540 nan 8.370 nan 0.000 0.446 250 S N 0.326 116.053 115.700 0.045 0.000 2.387 250 S HA -0.133 4.324 4.470 -0.022 0.000 0.226 250 S C 1.864 176.502 174.600 0.063 0.000 1.026 250 S CA 0.570 58.799 58.200 0.049 0.000 0.972 250 S CB -0.290 62.928 63.200 0.030 0.000 0.814 250 S HN 0.324 nan 8.310 nan 0.000 0.477 251 Q N 1.061 120.894 119.800 0.055 0.000 2.079 251 Q HA -0.065 4.263 4.340 -0.022 0.000 0.200 251 Q C 2.276 178.317 176.000 0.069 0.000 0.974 251 Q CA 1.777 57.617 55.803 0.062 0.000 0.840 251 Q CB -0.977 27.790 28.738 0.049 0.000 0.898 251 Q HN 0.663 nan 8.270 nan 0.000 0.430 252 T N 2.237 116.829 114.554 0.063 0.000 2.701 252 T HA -0.123 4.214 4.350 -0.022 0.000 0.263 252 T C 1.900 176.658 174.700 0.097 0.000 1.040 252 T CA 0.703 62.842 62.100 0.064 0.000 1.147 252 T CB -0.322 68.578 68.868 0.053 0.000 0.865 252 T HN -0.004 nan 8.240 nan 0.000 0.426 253 L N 0.859 122.160 121.223 0.130 0.000 2.026 253 L HA -0.158 4.169 4.340 -0.022 0.000 0.231 253 L C 2.428 179.446 176.870 0.248 0.000 1.095 253 L CA 1.699 56.669 54.840 0.216 0.000 0.810 253 L CB -1.600 40.553 42.059 0.157 0.000 0.909 253 L HN 0.257 nan 8.230 nan 0.000 0.444 254 L N -0.791 120.535 121.223 0.170 0.000 2.046 254 L HA -0.186 4.141 4.340 -0.022 0.000 0.208 254 L C 2.613 179.577 176.870 0.156 0.000 1.077 254 L CA 2.533 57.478 54.840 0.174 0.000 0.747 254 L CB -1.042 41.108 42.059 0.152 0.000 0.896 254 L HN 0.617 nan 8.230 nan 0.000 0.432 255 T N -5.660 108.960 114.554 0.110 0.000 2.985 255 T HA -0.089 4.248 4.350 -0.022 0.000 0.266 255 T C 1.701 176.425 174.700 0.040 0.000 1.076 255 T CA 1.345 63.487 62.100 0.069 0.000 1.135 255 T CB -0.842 68.054 68.868 0.046 0.000 0.890 255 T HN 0.334 nan 8.240 nan 0.000 0.480 256 T N 1.018 115.590 114.554 0.029 0.000 2.812 256 T HA 0.159 4.496 4.350 -0.022 0.000 0.264 256 T C 1.267 175.871 174.700 -0.160 0.000 1.042 256 T CA 0.944 62.990 62.100 -0.090 0.000 1.140 256 T CB -0.443 68.338 68.868 -0.146 0.000 0.870 256 T HN 0.415 nan 8.240 nan 0.000 0.445 257 F N 0.498 120.470 119.950 0.035 0.000 2.473 257 F HA 0.278 4.814 4.527 0.015 0.000 0.294 257 F C 2.218 178.039 175.800 0.034 0.000 1.103 257 F CA 0.543 58.565 58.000 0.038 0.000 1.442 257 F CB 0.036 39.064 39.000 0.046 0.000 1.097 257 F HN 0.367 nan 8.300 nan 0.000 0.547 258 G N -0.164 108.750 108.800 0.190 0.000 2.317 258 G HA2 -0.260 3.687 3.960 -0.022 0.000 0.227 258 G HA3 -0.260 3.687 3.960 -0.022 0.000 0.227 258 G C 0.257 175.223 174.900 0.111 0.000 1.042 258 G CA 0.223 45.390 45.100 0.112 0.000 0.623 258 G HN 0.742 nan 8.290 nan 0.000 0.509 259 S N -1.412 114.381 115.700 0.154 0.000 2.567 259 S HA 0.663 5.120 4.470 -0.022 0.000 0.270 259 S C 0.591 175.267 174.600 0.127 0.000 1.152 259 S CA -0.012 58.270 58.200 0.136 0.000 0.835 259 S CB 1.296 64.553 63.200 0.095 0.000 1.115 259 S HN 0.571 nan 8.310 nan 0.000 0.459 260 L N 1.052 122.344 121.223 0.116 0.000 2.141 260 L HA -0.055 4.272 4.340 -0.022 0.000 0.209 260 L C 2.797 179.666 176.870 -0.001 0.000 1.094 260 L CA 2.077 56.942 54.840 0.042 0.000 0.763 260 L CB -0.448 41.638 42.059 0.045 0.000 0.908 260 L HN 1.031 nan 8.230 nan 0.000 0.437 261 E N -0.374 119.844 120.200 0.031 0.000 2.085 261 E HA -0.281 4.056 4.350 -0.022 0.000 0.194 261 E C 2.092 178.696 176.600 0.007 0.000 0.994 261 E CA 1.367 57.776 56.400 0.015 0.000 0.801 261 E CB -0.062 29.659 29.700 0.035 0.000 0.743 261 E HN 0.355 nan 8.360 nan 0.000 0.453 262 Q N 0.212 120.041 119.800 0.048 0.000 2.172 262 Q HA -0.025 4.302 4.340 -0.022 0.000 0.200 262 Q C 2.413 178.332 176.000 -0.135 0.000 0.964 262 Q CA 0.898 56.754 55.803 0.088 0.000 0.855 262 Q CB -0.259 28.647 28.738 0.280 0.000 0.918 262 Q HN 0.435 nan 8.270 nan 0.000 0.444 263 L N 1.112 122.175 121.223 -0.266 0.000 2.131 263 L HA -0.136 4.191 4.340 -0.022 0.000 0.210 263 L C 2.185 178.801 176.870 -0.424 0.000 1.092 263 L CA 1.017 55.469 54.840 -0.647 0.000 0.759 263 L CB -0.107 41.747 42.059 -0.342 0.000 0.903 263 L HN 0.247 nan 8.230 nan 0.000 0.435 264 I N -4.171 116.262 120.570 -0.228 0.000 2.867 264 I HA 0.077 4.234 4.170 -0.022 0.000 0.265 264 I C 2.302 178.371 176.117 -0.080 0.000 1.162 264 I CA 0.884 62.066 61.300 -0.196 0.000 1.471 264 I CB -0.811 37.051 38.000 -0.229 0.000 1.123 264 I HN 0.041 nan 8.210 nan 0.000 0.440 265 A N 1.929 124.726 122.820 -0.038 0.000 2.245 265 A HA 0.207 4.514 4.320 -0.022 0.000 0.217 265 A C 1.492 179.134 177.584 0.096 0.000 1.171 265 A CA 1.057 53.121 52.037 0.045 0.000 0.688 265 A CB -0.970 18.058 19.000 0.047 0.000 0.781 265 A HN 0.636 nan 8.150 nan 0.000 0.479 266 A N 0.460 123.309 122.820 0.048 0.000 2.340 266 A HA 0.543 4.850 4.320 -0.022 0.000 0.268 266 A C 0.815 178.567 177.584 0.280 0.000 1.100 266 A CA 0.201 52.305 52.037 0.111 0.000 0.803 266 A CB 0.141 19.059 19.000 -0.137 0.000 1.043 266 A HN 0.856 nan 8.150 nan 0.000 0.488 267 S N 1.082 116.921 115.700 0.233 0.000 2.652 267 S HA 0.318 4.775 4.470 -0.022 0.000 0.270 267 S C 1.133 175.753 174.600 0.034 0.000 1.243 267 S CA -0.189 58.098 58.200 0.144 0.000 0.999 267 S CB 0.979 64.177 63.200 -0.004 0.000 0.973 267 S HN 0.857 nan 8.310 nan 0.000 0.544 268 R N 0.339 120.593 120.500 -0.410 0.000 2.193 268 R HA -0.169 4.158 4.340 -0.022 0.000 0.229 268 R C 1.817 178.061 176.300 -0.093 0.000 1.110 268 R CA 1.803 57.733 56.100 -0.283 0.000 0.988 268 R CB -0.373 29.569 30.300 -0.597 0.000 0.871 268 R HN 0.877 nan 8.270 nan 0.000 0.458 269 E N 0.989 121.132 120.200 -0.095 0.000 2.015 269 E HA -0.179 4.158 4.350 -0.022 0.000 0.191 269 E C 1.285 177.915 176.600 0.051 0.000 0.991 269 E CA 1.972 58.356 56.400 -0.027 0.000 0.802 269 E CB -0.209 29.467 29.700 -0.040 0.000 0.759 269 E HN 0.281 nan 8.360 nan 0.000 0.447 270 D N 0.455 120.920 120.400 0.108 0.000 2.133 270 D HA -0.191 4.436 4.640 -0.022 0.000 0.195 270 D C 2.036 178.528 176.300 0.320 0.000 0.997 270 D CA 1.205 55.335 54.000 0.218 0.000 0.840 270 D CB -0.302 40.700 40.800 0.337 0.000 0.947 270 D HN 0.258 nan 8.370 nan 0.000 0.452 271 L N 0.224 121.627 121.223 0.301 0.000 2.079 271 L HA -0.173 4.154 4.340 -0.022 0.000 0.210 271 L C 2.374 179.365 176.870 0.202 0.000 1.081 271 L CA 1.204 56.225 54.840 0.301 0.000 0.752 271 L CB -0.389 41.791 42.059 0.201 0.000 0.896 271 L HN 0.027 nan 8.230 nan 0.000 0.433 272 A N -0.180 122.712 122.820 0.121 0.000 2.016 272 A HA -0.043 4.264 4.320 -0.022 0.000 0.217 272 A C 2.159 179.777 177.584 0.057 0.000 1.162 272 A CA 0.669 52.749 52.037 0.072 0.000 0.662 272 A CB -0.468 18.554 19.000 0.037 0.000 0.812 272 A HN 0.362 nan 8.150 nan 0.000 0.450 273 L N -0.378 120.879 121.223 0.055 0.000 2.349 273 L HA -0.146 4.181 4.340 -0.022 0.000 0.220 273 L C 1.473 178.346 176.870 0.006 0.000 1.130 273 L CA 0.009 54.862 54.840 0.021 0.000 0.791 273 L CB -0.964 41.096 42.059 0.002 0.000 0.918 273 L HN 0.523 nan 8.230 nan 0.000 0.444 274 C N 2.441 121.770 119.300 0.048 0.000 2.651 274 C HA 0.185 4.632 4.460 -0.022 0.000 0.410 274 C C -1.719 173.289 174.990 0.030 0.000 1.372 274 C CA -1.836 57.203 59.018 0.034 0.000 1.707 274 C CB -0.292 27.523 27.740 0.124 0.000 2.501 274 C HN 0.036 nan 8.230 nan 0.000 0.598 275 P HA 0.374 nan 4.420 nan 0.000 0.264 275 P C 0.378 177.690 177.300 0.020 0.000 1.193 275 P CA 1.780 64.885 63.100 0.009 0.000 0.763 275 P CB 0.069 31.768 31.700 -0.002 0.000 0.810 276 G N 2.188 111.000 108.800 0.020 0.000 2.814 276 G HA2 0.056 4.003 3.960 -0.022 0.000 0.677 276 G HA3 0.056 4.003 3.960 -0.022 0.000 0.677 276 G C -1.215 173.706 174.900 0.035 0.000 1.429 276 G CA -0.410 44.705 45.100 0.025 0.000 0.868 276 G HN 0.811 nan 8.290 nan 0.000 0.553 277 L N -1.454 119.790 121.223 0.035 0.000 1.807 277 L HA 0.319 4.646 4.340 -0.022 0.000 0.541 277 L C 1.233 178.125 176.870 0.037 0.000 1.001 277 L CA 1.472 56.338 54.840 0.043 0.000 1.192 277 L CB -0.762 41.334 42.059 0.061 0.000 1.929 277 L HN 2.778 nan 8.230 nan 0.000 1.031 278 G N 4.622 113.442 108.800 0.033 0.000 2.714 278 G HA2 0.284 4.232 3.960 -0.022 0.000 0.278 278 G HA3 0.284 4.232 3.960 -0.022 0.000 0.278 278 G C -1.704 173.213 174.900 0.028 0.000 1.288 278 G CA 0.165 45.281 45.100 0.027 0.000 1.027 278 G HN 0.619 nan 8.290 nan 0.000 0.607 279 P HA 0.025 nan 4.420 nan 0.000 0.239 279 P C 1.403 178.715 177.300 0.019 0.000 1.188 279 P CA 0.582 63.692 63.100 0.016 0.000 0.794 279 P CB 0.274 31.976 31.700 0.003 0.000 0.937 280 Q N 1.195 121.007 119.800 0.020 0.000 1.942 280 Q HA -0.187 4.140 4.340 -0.022 0.000 0.203 280 Q C 2.018 178.038 176.000 0.033 0.000 0.987 280 Q CA 1.883 57.699 55.803 0.022 0.000 0.844 280 Q CB -0.283 28.466 28.738 0.019 0.000 0.911 280 Q HN 0.035 nan 8.270 nan 0.000 0.423 281 K N -0.051 120.371 120.400 0.036 0.000 2.074 281 K HA -0.179 4.128 4.320 -0.022 0.000 0.209 281 K C 2.014 178.651 176.600 0.061 0.000 1.048 281 K CA 1.277 57.591 56.287 0.045 0.000 0.926 281 K CB -0.268 32.258 32.500 0.043 0.000 0.713 281 K HN 0.335 nan 8.250 nan 0.000 0.444 282 A N 1.105 123.963 122.820 0.064 0.000 1.940 282 A HA -0.226 4.081 4.320 -0.022 0.000 0.219 282 A C 2.084 179.732 177.584 0.105 0.000 1.176 282 A CA 1.691 53.779 52.037 0.085 0.000 0.631 282 A CB -0.437 18.604 19.000 0.068 0.000 0.814 282 A HN 0.215 nan 8.150 nan 0.000 0.446 283 R N -0.649 119.895 120.500 0.074 0.000 2.061 283 R HA -0.080 4.247 4.340 -0.022 0.000 0.230 283 R C 2.525 178.903 176.300 0.128 0.000 1.140 283 R CA 1.536 57.690 56.100 0.091 0.000 0.940 283 R CB -0.259 30.069 30.300 0.046 0.000 0.839 283 R HN 0.523 nan 8.270 nan 0.000 0.429 284 R N 0.128 120.679 120.500 0.084 0.000 2.119 284 R HA -0.209 4.118 4.340 -0.022 0.000 0.246 284 R C 2.323 178.668 176.300 0.074 0.000 1.146 284 R CA 1.660 57.801 56.100 0.069 0.000 0.962 284 R CB -0.586 29.742 30.300 0.046 0.000 0.863 284 R HN 0.225 nan 8.270 nan 0.000 0.442 285 L N -0.061 121.214 121.223 0.086 0.000 2.095 285 L HA -0.053 4.274 4.340 -0.022 0.000 0.204 285 L C 2.103 179.027 176.870 0.091 0.000 1.080 285 L CA 1.298 56.176 54.840 0.064 0.000 0.759 285 L CB -0.451 41.642 42.059 0.057 0.000 0.914 285 L HN 0.001 nan 8.230 nan 0.000 0.439 286 F N 0.672 120.648 119.950 0.043 0.000 2.120 286 F HA -0.286 4.225 4.527 -0.026 0.000 0.300 286 F C 2.045 177.936 175.800 0.152 0.000 1.095 286 F CA 2.037 60.105 58.000 0.113 0.000 1.249 286 F CB -0.276 38.756 39.000 0.053 0.000 0.995 286 F HN 0.231 nan 8.300 nan 0.000 0.480 287 D N 0.205 120.733 120.400 0.213 0.000 2.095 287 D HA -0.199 4.428 4.640 -0.022 0.000 0.192 287 D C 2.530 178.806 176.300 -0.040 0.000 0.990 287 D CA 2.066 56.124 54.000 0.097 0.000 0.836 287 D CB -0.993 39.867 40.800 0.100 0.000 0.979 287 D HN 0.204 nan 8.370 nan 0.000 0.447 288 V N 1.074 120.965 119.914 -0.038 0.000 2.370 288 V HA -0.241 3.866 4.120 -0.022 0.000 0.252 288 V C 2.522 178.509 176.094 -0.178 0.000 1.068 288 V CA 1.297 63.550 62.300 -0.079 0.000 1.061 288 V CB -0.487 31.309 31.823 -0.045 0.000 0.656 288 V HN 0.232 nan 8.190 nan 0.000 0.455 289 L N -1.561 119.507 121.223 -0.259 0.000 2.313 289 L HA -0.023 4.304 4.340 -0.022 0.000 0.214 289 L C 2.272 178.693 176.870 -0.748 0.000 1.119 289 L CA 0.965 55.521 54.840 -0.474 0.000 0.809 289 L CB -0.380 41.350 42.059 -0.547 0.000 0.933 289 L HN 0.475 nan 8.230 nan 0.000 0.449 290 H N -0.845 117.967 119.070 -0.430 0.000 2.657 290 H HA 0.098 4.640 4.556 -0.024 0.000 0.262 290 H C 0.502 175.661 175.328 -0.282 0.000 0.965 290 H CA -0.168 55.626 56.048 -0.423 0.000 1.184 290 H CB 0.404 29.779 29.762 -0.644 0.000 1.443 290 H HN 0.340 nan 8.280 nan 0.000 0.462 291 E N 4.468 124.596 120.200 -0.121 0.000 2.568 291 E HA 0.019 4.356 4.350 -0.022 0.000 0.262 291 E C -2.202 174.256 176.600 -0.237 0.000 0.961 291 E CA -1.138 55.192 56.400 -0.116 0.000 0.945 291 E CB 0.373 30.030 29.700 -0.072 0.000 0.924 291 E HN 0.086 nan 8.360 nan 0.000 0.467 292 P HA -0.009 nan 4.420 nan 0.000 0.274 292 P C -0.205 176.969 177.300 -0.211 0.000 1.231 292 P CA -0.174 62.773 63.100 -0.256 0.000 0.790 292 P CB 0.457 32.094 31.700 -0.106 0.000 0.951 293 F N 0.021 119.953 119.950 -0.030 0.000 2.171 293 F HA -0.107 4.406 4.527 -0.023 0.000 0.300 293 F C 1.246 177.035 175.800 -0.019 0.000 1.090 293 F CA 0.593 58.576 58.000 -0.028 0.000 1.293 293 F CB -0.169 38.813 39.000 -0.031 0.000 1.013 293 F HN 0.082 nan 8.300 nan 0.000 0.486 294 L N 1.482 122.806 121.223 0.169 0.000 2.265 294 L HA 0.341 4.668 4.340 -0.022 0.000 0.288 294 L C -0.051 176.849 176.870 0.050 0.000 1.058 294 L CA -0.287 54.610 54.840 0.096 0.000 0.809 294 L CB 0.643 42.751 42.059 0.081 0.000 1.179 294 L HN -0.058 nan 8.230 nan 0.000 0.429 295 K N 2.054 122.478 120.400 0.041 0.000 2.482 295 K HA 0.867 5.174 4.320 -0.022 0.000 0.257 295 K C -1.634 174.979 176.600 0.021 0.000 0.969 295 K CA -0.554 55.748 56.287 0.025 0.000 0.842 295 K CB 3.135 35.646 32.500 0.019 0.000 1.359 295 K HN 0.307 nan 8.250 nan 0.000 0.441 296 V N 0.000 119.923 119.914 0.016 0.000 2.409 296 V HA 0.000 4.107 4.120 -0.022 0.000 0.244 296 V CA 0.000 62.307 62.300 0.012 0.000 1.235 296 V CB 0.000 31.830 31.823 0.012 0.000 1.184 296 V HN 0.000 nan 8.190 nan 0.000 0.556