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 2e42_1_B DATA FIRST_RESID 268 DATA SEQUENCE DKHSDEYKIR RERNNIAARK SRDKAKMRNL ETQHKVLELT AENERLQKKV DATA SEQUENCE EQLSRELSTL RNLFKQL 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 268 D HA 0.000 nan 4.640 nan 0.000 0.175 268 D C 0.000 176.112 176.300 -0.314 0.000 2.045 268 D CA 0.000 53.941 54.000 -0.099 0.000 0.868 268 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 269 K N 1.249 121.363 120.400 -0.477 0.000 2.437 269 K HA 0.245 4.565 4.320 0.000 0.000 0.198 269 K C 0.543 176.796 176.600 -0.578 0.000 1.024 269 K CA 0.322 55.945 56.287 -1.106 0.000 1.148 269 K CB -0.030 31.921 32.500 -0.915 0.000 0.860 269 K HN 0.460 nan 8.250 nan 0.000 0.515 270 H N -1.850 117.111 119.070 -0.181 0.000 2.740 270 H HA 0.192 4.749 4.556 0.000 0.000 0.265 270 H C 0.240 175.584 175.328 0.027 0.000 0.978 270 H CA -0.086 55.940 56.048 -0.035 0.000 1.198 270 H CB 0.533 30.272 29.762 -0.038 0.000 1.467 270 H HN -0.034 nan 8.280 nan 0.000 0.511 271 S N 0.805 116.581 115.700 0.127 0.000 2.546 271 S HA -0.098 4.372 4.470 0.000 0.000 0.290 271 S C 1.011 175.704 174.600 0.155 0.000 1.290 271 S CA -0.329 57.949 58.200 0.129 0.000 1.069 271 S CB 0.405 63.676 63.200 0.119 0.000 0.846 271 S HN 0.277 nan 8.310 nan 0.000 0.495 272 D N 2.221 122.683 120.400 0.104 0.000 2.218 272 D HA -0.059 4.581 4.640 0.000 0.000 0.204 272 D C 1.803 178.147 176.300 0.074 0.000 0.976 272 D CA 0.788 54.837 54.000 0.081 0.000 0.853 272 D CB 0.049 40.881 40.800 0.053 0.000 0.939 272 D HN 0.675 nan 8.370 nan 0.000 0.481 273 E N -0.540 119.712 120.200 0.086 0.000 2.107 273 E HA -0.183 4.167 4.350 0.000 0.000 0.191 273 E C 1.840 178.490 176.600 0.084 0.000 0.982 273 E CA 0.613 57.055 56.400 0.069 0.000 0.809 273 E CB -0.221 29.521 29.700 0.069 0.000 0.756 273 E HN 0.430 nan 8.360 nan 0.000 0.459 274 Y N 1.788 122.090 120.300 0.004 0.000 2.163 274 Y HA -0.139 4.411 4.550 0.000 0.000 0.288 274 Y C 2.112 178.006 175.900 -0.011 0.000 1.136 274 Y CA 2.101 60.199 58.100 -0.003 0.000 1.147 274 Y CB -0.045 38.412 38.460 -0.005 0.000 0.987 274 Y HN -0.078 nan 8.280 nan 0.000 0.509 275 K N 0.094 120.501 120.400 0.012 0.000 2.097 275 K HA -0.157 4.163 4.320 0.000 0.000 0.206 275 K C 2.051 178.576 176.600 -0.126 0.000 1.049 275 K CA 1.920 58.155 56.287 -0.087 0.000 0.933 275 K CB -0.281 32.241 32.500 0.036 0.000 0.717 275 K HN 0.409 nan 8.250 nan 0.000 0.442 276 I N 0.613 121.140 120.570 -0.072 0.000 2.353 276 I HA -0.221 3.949 4.170 0.000 0.000 0.248 276 I C 2.464 178.524 176.117 -0.095 0.000 1.119 276 I CA 1.051 62.314 61.300 -0.062 0.000 1.417 276 I CB -0.166 37.818 38.000 -0.026 0.000 1.078 276 I HN 0.128 nan 8.210 nan 0.000 0.421 277 R N 0.227 120.651 120.500 -0.127 0.000 2.075 277 R HA -0.085 4.255 4.340 0.000 0.000 0.232 277 R C 2.487 178.673 176.300 -0.191 0.000 1.126 277 R CA 0.947 56.965 56.100 -0.136 0.000 0.963 277 R CB -0.102 30.125 30.300 -0.122 0.000 0.858 277 R HN 0.205 nan 8.270 nan 0.000 0.435 278 R N 0.689 120.997 120.500 -0.320 0.000 2.073 278 R HA -0.145 4.195 4.340 0.000 0.000 0.234 278 R C 2.116 178.317 176.300 -0.165 0.000 1.134 278 R CA 1.491 57.412 56.100 -0.298 0.000 0.952 278 R CB -0.595 29.453 30.300 -0.421 0.000 0.850 278 R HN 0.239 nan 8.270 nan 0.000 0.433 279 E N 1.195 121.313 120.200 -0.137 0.000 2.058 279 E HA -0.186 4.165 4.350 0.000 0.000 0.194 279 E C 1.953 178.512 176.600 -0.067 0.000 0.997 279 E CA 1.646 57.996 56.400 -0.084 0.000 0.801 279 E CB -0.124 29.537 29.700 -0.064 0.000 0.746 279 E HN 0.220 nan 8.360 nan 0.000 0.450 280 R N 0.066 120.524 120.500 -0.069 0.000 2.081 280 R HA -0.057 4.283 4.340 0.000 0.000 0.235 280 R C 2.485 178.755 176.300 -0.050 0.000 1.131 280 R CA 1.392 57.461 56.100 -0.051 0.000 0.960 280 R CB -0.511 29.761 30.300 -0.047 0.000 0.856 280 R HN 0.355 nan 8.270 nan 0.000 0.436 281 N N 0.624 119.286 118.700 -0.065 0.000 2.331 281 N HA -0.122 4.619 4.740 0.000 0.000 0.180 281 N C 1.003 176.485 175.510 -0.047 0.000 1.019 281 N CA 0.833 53.850 53.050 -0.054 0.000 0.881 281 N CB 0.072 38.521 38.487 -0.064 0.000 0.972 281 N HN 0.211 nan 8.380 nan 0.000 0.435 282 N N 1.328 119.996 118.700 -0.054 0.000 2.142 282 N HA -0.065 4.675 4.740 0.000 0.000 0.186 282 N C 1.922 177.413 175.510 -0.032 0.000 1.023 282 N CA 0.626 53.651 53.050 -0.042 0.000 0.852 282 N CB -0.277 38.183 38.487 -0.045 0.000 0.998 282 N HN 0.360 nan 8.380 nan 0.000 0.424 283 I N 1.204 121.754 120.570 -0.032 0.000 2.179 283 I HA -0.244 3.926 4.170 0.000 0.000 0.242 283 I C 2.320 178.423 176.117 -0.023 0.000 1.088 283 I CA 1.069 62.354 61.300 -0.025 0.000 1.357 283 I CB -0.290 37.695 38.000 -0.025 0.000 1.051 283 I HN 0.061 nan 8.210 nan 0.000 0.409 284 A N 0.687 123.492 122.820 -0.025 0.000 1.902 284 A HA -0.179 4.142 4.320 0.000 0.000 0.217 284 A C 2.544 180.116 177.584 -0.019 0.000 1.181 284 A CA 1.903 53.927 52.037 -0.021 0.000 0.623 284 A CB -0.877 18.110 19.000 -0.023 0.000 0.818 284 A HN 0.436 nan 8.150 nan 0.000 0.443 285 A N -0.185 122.622 122.820 -0.021 0.000 1.902 285 A HA -0.177 4.144 4.320 0.000 0.000 0.217 285 A C 2.258 179.832 177.584 -0.016 0.000 1.181 285 A CA 1.538 53.564 52.037 -0.019 0.000 0.623 285 A CB -0.488 18.500 19.000 -0.020 0.000 0.818 285 A HN 0.551 nan 8.150 nan 0.000 0.443 286 R N -0.550 119.940 120.500 -0.017 0.000 2.081 286 R HA -0.123 4.217 4.340 0.000 0.000 0.235 286 R C 2.373 178.665 176.300 -0.014 0.000 1.131 286 R CA 1.544 57.635 56.100 -0.015 0.000 0.960 286 R CB -0.304 29.987 30.300 -0.015 0.000 0.856 286 R HN 0.594 nan 8.270 nan 0.000 0.436 287 K N 0.372 120.764 120.400 -0.014 0.000 2.057 287 K HA -0.120 4.200 4.320 0.000 0.000 0.207 287 K C 2.238 178.830 176.600 -0.013 0.000 1.049 287 K CA 1.606 57.885 56.287 -0.013 0.000 0.931 287 K CB -0.101 32.391 32.500 -0.013 0.000 0.714 287 K HN -0.001 nan 8.250 nan 0.000 0.440 288 S N 0.261 115.953 115.700 -0.013 0.000 2.383 288 S HA -0.069 4.401 4.470 0.000 0.000 0.227 288 S C 1.894 176.486 174.600 -0.013 0.000 1.026 288 S CA 0.933 59.126 58.200 -0.013 0.000 0.981 288 S CB -0.056 63.136 63.200 -0.013 0.000 0.818 288 S HN 0.332 nan 8.310 nan 0.000 0.472 289 R N 0.595 121.087 120.500 -0.013 0.000 2.092 289 R HA -0.009 4.331 4.340 0.000 0.000 0.231 289 R C 1.929 178.221 176.300 -0.015 0.000 1.119 289 R CA 1.515 57.606 56.100 -0.014 0.000 0.970 289 R CB -0.334 29.959 30.300 -0.013 0.000 0.864 289 R HN 0.385 nan 8.270 nan 0.000 0.440 290 D N 0.639 121.031 120.400 -0.014 0.000 2.104 290 D HA -0.195 4.445 4.640 0.000 0.000 0.194 290 D C 1.680 177.970 176.300 -0.017 0.000 0.994 290 D CA 1.240 55.231 54.000 -0.015 0.000 0.830 290 D CB -0.103 40.690 40.800 -0.013 0.000 0.959 290 D HN 0.152 nan 8.370 nan 0.000 0.452 291 K N 0.549 120.940 120.400 -0.016 0.000 2.057 291 K HA -0.108 4.212 4.320 0.000 0.000 0.207 291 K C 1.953 178.541 176.600 -0.020 0.000 1.049 291 K CA 1.373 57.650 56.287 -0.017 0.000 0.931 291 K CB -0.033 32.459 32.500 -0.014 0.000 0.714 291 K HN 0.039 nan 8.250 nan 0.000 0.440 292 A N 1.229 124.038 122.820 -0.019 0.000 1.929 292 A HA -0.105 4.215 4.320 0.000 0.000 0.216 292 A C 1.862 179.430 177.584 -0.026 0.000 1.176 292 A CA 1.332 53.357 52.037 -0.021 0.000 0.628 292 A CB -0.242 18.748 19.000 -0.017 0.000 0.816 292 A HN 0.295 nan 8.150 nan 0.000 0.444 293 K N -1.459 118.925 120.400 -0.026 0.000 2.097 293 K HA -0.100 4.220 4.320 0.000 0.000 0.205 293 K C 1.994 178.568 176.600 -0.044 0.000 1.050 293 K CA 1.546 57.815 56.287 -0.031 0.000 0.938 293 K CB -0.210 32.275 32.500 -0.025 0.000 0.718 293 K HN 0.447 nan 8.250 nan 0.000 0.442 294 M N 1.133 120.709 119.600 -0.040 0.000 2.132 294 M HA -0.114 4.366 4.480 0.000 0.000 0.263 294 M C 2.007 178.268 176.300 -0.066 0.000 1.065 294 M CA 1.504 56.773 55.300 -0.051 0.000 1.122 294 M CB -0.161 32.418 32.600 -0.035 0.000 1.365 294 M HN -0.069 nan 8.290 nan 0.000 0.411 295 R N -0.368 120.103 120.500 -0.048 0.000 2.091 295 R HA -0.222 4.118 4.340 0.000 0.000 0.238 295 R C 2.046 178.310 176.300 -0.060 0.000 1.136 295 R CA 2.037 58.110 56.100 -0.046 0.000 0.959 295 R CB -0.552 29.730 30.300 -0.031 0.000 0.856 295 R HN 0.558 nan 8.270 nan 0.000 0.437 296 N N 0.183 118.847 118.700 -0.060 0.000 2.120 296 N HA -0.177 4.563 4.740 0.000 0.000 0.188 296 N C 1.668 177.114 175.510 -0.106 0.000 1.024 296 N CA 1.035 54.047 53.050 -0.064 0.000 0.852 296 N CB -0.170 38.288 38.487 -0.049 0.000 1.003 296 N HN 0.161 nan 8.380 nan 0.000 0.424 297 L N 1.144 122.279 121.223 -0.147 0.000 2.093 297 L HA -0.021 4.319 4.340 0.000 0.000 0.208 297 L C 1.915 178.511 176.870 -0.457 0.000 1.085 297 L CA 1.601 56.273 54.840 -0.279 0.000 0.755 297 L CB -0.523 41.386 42.059 -0.249 0.000 0.904 297 L HN 0.278 nan 8.230 nan 0.000 0.435 298 E N -1.731 118.307 120.200 -0.269 0.000 2.150 298 E HA -0.164 4.186 4.350 0.000 0.000 0.193 298 E C 1.879 178.425 176.600 -0.091 0.000 0.985 298 E CA 1.491 57.783 56.400 -0.180 0.000 0.814 298 E CB -0.090 29.566 29.700 -0.073 0.000 0.752 298 E HN 0.488 nan 8.360 nan 0.000 0.466 299 T N 1.046 115.551 114.554 -0.082 0.000 2.857 299 T HA -0.128 4.222 4.350 0.000 0.000 0.266 299 T C 1.809 176.500 174.700 -0.015 0.000 1.048 299 T CA 0.926 63.005 62.100 -0.034 0.000 1.139 299 T CB -0.067 68.783 68.868 -0.031 0.000 0.874 299 T HN 0.132 nan 8.240 nan 0.000 0.455 300 Q N -0.007 119.766 119.800 -0.045 0.000 2.119 300 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 300 Q C 2.078 178.148 176.000 0.117 0.000 0.972 300 Q CA 1.328 57.139 55.803 0.012 0.000 0.847 300 Q CB -0.143 28.590 28.738 -0.009 0.000 0.903 300 Q HN 0.728 nan 8.270 nan 0.000 0.433 301 H N -0.506 118.564 119.070 -0.001 0.000 2.357 301 H HA -0.090 4.467 4.556 0.000 0.000 0.301 301 H C 2.006 177.334 175.328 -0.001 0.000 1.082 301 H CA 0.872 56.919 56.048 -0.001 0.000 1.342 301 H CB 0.240 30.001 29.762 -0.001 0.000 1.389 301 H HN -0.044 nan 8.280 nan 0.000 0.511 302 K N 1.133 121.610 120.400 0.128 0.000 2.103 302 K HA -0.111 4.210 4.320 0.000 0.000 0.207 302 K C 2.027 178.656 176.600 0.047 0.000 1.048 302 K CA 0.927 57.253 56.287 0.066 0.000 0.930 302 K CB -0.485 32.039 32.500 0.040 0.000 0.716 302 K HN 0.047 nan 8.250 nan 0.000 0.444 303 V N 0.954 120.897 119.914 0.047 0.000 2.343 303 V HA -0.232 3.888 4.120 0.000 0.000 0.247 303 V C 2.254 178.367 176.094 0.031 0.000 1.051 303 V CA 1.766 64.086 62.300 0.032 0.000 1.036 303 V CB -0.400 31.440 31.823 0.029 0.000 0.654 303 V HN 0.289 nan 8.190 nan 0.000 0.451 304 L N -0.103 121.146 121.223 0.042 0.000 2.046 304 L HA -0.212 4.128 4.340 0.000 0.000 0.208 304 L C 2.642 179.521 176.870 0.014 0.000 1.077 304 L CA 2.162 57.017 54.840 0.025 0.000 0.747 304 L CB -0.660 41.412 42.059 0.021 0.000 0.896 304 L HN 0.466 nan 8.230 nan 0.000 0.432 305 E N 0.867 121.079 120.200 0.019 0.000 2.047 305 E HA -0.217 4.133 4.350 0.000 0.000 0.191 305 E C 2.341 178.948 176.600 0.010 0.000 0.987 305 E CA 1.126 57.532 56.400 0.011 0.000 0.799 305 E CB -0.043 29.667 29.700 0.017 0.000 0.752 305 E HN 0.480 nan 8.360 nan 0.000 0.449 306 L N 0.574 121.805 121.223 0.015 0.000 2.201 306 L HA -0.109 4.231 4.340 0.000 0.000 0.212 306 L C 2.555 179.430 176.870 0.009 0.000 1.105 306 L CA 1.222 56.069 54.840 0.011 0.000 0.775 306 L CB -0.252 41.815 42.059 0.012 0.000 0.913 306 L HN 0.189 nan 8.230 nan 0.000 0.440 307 T N -0.316 114.244 114.554 0.009 0.000 2.812 307 T HA -0.073 4.277 4.350 0.000 0.000 0.264 307 T C 1.997 176.700 174.700 0.004 0.000 1.042 307 T CA 1.188 63.293 62.100 0.007 0.000 1.140 307 T CB -0.063 68.810 68.868 0.008 0.000 0.870 307 T HN 0.423 nan 8.240 nan 0.000 0.445 308 A N 1.253 124.075 122.820 0.003 0.000 1.969 308 A HA -0.053 4.267 4.320 0.000 0.000 0.218 308 A C 2.141 179.725 177.584 0.001 0.000 1.169 308 A CA 1.772 53.809 52.037 0.000 0.000 0.635 308 A CB -0.434 18.564 19.000 -0.003 0.000 0.810 308 A HN 0.469 nan 8.150 nan 0.000 0.445 309 E N 0.669 120.871 120.200 0.002 0.000 2.107 309 E HA -0.154 4.196 4.350 0.000 0.000 0.191 309 E C 1.900 178.501 176.600 0.003 0.000 0.982 309 E CA 1.299 57.700 56.400 0.002 0.000 0.809 309 E CB -0.364 29.338 29.700 0.003 0.000 0.756 309 E HN 0.645 nan 8.360 nan 0.000 0.459 310 N N 0.381 119.083 118.700 0.003 0.000 2.166 310 N HA -0.193 4.548 4.740 0.000 0.000 0.186 310 N C 1.462 176.974 175.510 0.002 0.000 1.019 310 N CA 1.345 54.397 53.050 0.003 0.000 0.856 310 N CB 0.025 38.515 38.487 0.004 0.000 0.993 310 N HN 0.291 nan 8.380 nan 0.000 0.426 311 E N 0.422 120.624 120.200 0.002 0.000 2.072 311 E HA -0.148 4.202 4.350 0.000 0.000 0.191 311 E C 2.195 178.796 176.600 0.001 0.000 0.985 311 E CA 0.623 57.024 56.400 0.002 0.000 0.801 311 E CB -0.060 29.641 29.700 0.001 0.000 0.750 311 E HN 0.307 nan 8.360 nan 0.000 0.452 312 R N 0.889 121.389 120.500 0.001 0.000 2.073 312 R HA -0.144 4.196 4.340 0.000 0.000 0.234 312 R C 2.284 178.585 176.300 0.002 0.000 1.134 312 R CA 1.112 57.212 56.100 0.001 0.000 0.952 312 R CB -0.204 30.096 30.300 0.001 0.000 0.850 312 R HN 0.165 nan 8.270 nan 0.000 0.433 313 L N 0.500 121.724 121.223 0.002 0.000 2.046 313 L HA -0.189 4.151 4.340 0.000 0.000 0.208 313 L C 2.719 179.591 176.870 0.002 0.000 1.077 313 L CA 1.447 56.288 54.840 0.002 0.000 0.747 313 L CB -0.439 41.621 42.059 0.002 0.000 0.896 313 L HN 0.342 nan 8.230 nan 0.000 0.432 314 Q N 0.056 119.858 119.800 0.002 0.000 2.084 314 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 314 Q C 2.236 178.238 176.000 0.002 0.000 0.978 314 Q CA 1.570 57.374 55.803 0.002 0.000 0.844 314 Q CB -0.047 28.693 28.738 0.002 0.000 0.898 314 Q HN 0.460 nan 8.270 nan 0.000 0.426 315 K N 0.456 120.857 120.400 0.002 0.000 2.057 315 K HA -0.182 4.139 4.320 0.000 0.000 0.207 315 K C 2.055 178.656 176.600 0.003 0.000 1.049 315 K CA 1.157 57.445 56.287 0.002 0.000 0.931 315 K CB -0.036 32.465 32.500 0.002 0.000 0.714 315 K HN -0.103 nan 8.250 nan 0.000 0.440 316 K N 1.158 121.560 120.400 0.003 0.000 2.025 316 K HA -0.078 4.242 4.320 0.000 0.000 0.207 316 K C 1.806 178.408 176.600 0.004 0.000 1.049 316 K CA 1.107 57.396 56.287 0.003 0.000 0.933 316 K CB -0.364 32.137 32.500 0.003 0.000 0.714 316 K HN -0.100 nan 8.250 nan 0.000 0.438 317 V N 1.052 120.968 119.914 0.003 0.000 2.343 317 V HA -0.210 3.910 4.120 0.000 0.000 0.247 317 V C 2.333 178.429 176.094 0.004 0.000 1.051 317 V CA 2.202 64.504 62.300 0.003 0.000 1.036 317 V CB -0.529 31.296 31.823 0.003 0.000 0.654 317 V HN 0.455 nan 8.190 nan 0.000 0.451 318 E N 0.020 120.223 120.200 0.004 0.000 2.072 318 E HA -0.229 4.122 4.350 0.000 0.000 0.191 318 E C 2.272 178.875 176.600 0.005 0.000 0.985 318 E CA 1.457 57.860 56.400 0.004 0.000 0.801 318 E CB -0.412 29.291 29.700 0.004 0.000 0.750 318 E HN 0.541 nan 8.360 nan 0.000 0.452 319 Q N 0.318 120.121 119.800 0.005 0.000 2.030 319 Q HA -0.161 4.180 4.340 0.000 0.000 0.204 319 Q C 2.326 178.331 176.000 0.008 0.000 0.986 319 Q CA 1.670 57.476 55.803 0.006 0.000 0.843 319 Q CB -0.356 28.385 28.738 0.005 0.000 0.904 319 Q HN 0.435 nan 8.270 nan 0.000 0.420 320 L N 0.374 121.601 121.223 0.007 0.000 2.083 320 L HA -0.165 4.175 4.340 0.000 0.000 0.209 320 L C 2.627 179.503 176.870 0.010 0.000 1.083 320 L CA 1.184 56.030 54.840 0.009 0.000 0.752 320 L CB -0.420 41.643 42.059 0.007 0.000 0.899 320 L HN 0.132 nan 8.230 nan 0.000 0.433 321 S N -0.290 115.415 115.700 0.008 0.000 2.359 321 S HA -0.176 4.295 4.470 0.000 0.000 0.224 321 S C 2.038 176.645 174.600 0.011 0.000 1.035 321 S CA 1.237 59.442 58.200 0.009 0.000 1.018 321 S CB -0.231 62.972 63.200 0.007 0.000 0.876 321 S HN 0.373 nan 8.310 nan 0.000 0.448 322 R N 0.892 121.398 120.500 0.011 0.000 2.081 322 R HA -0.063 4.278 4.340 0.000 0.000 0.235 322 R C 2.484 178.794 176.300 0.016 0.000 1.131 322 R CA 1.291 57.398 56.100 0.012 0.000 0.960 322 R CB -0.263 30.043 30.300 0.010 0.000 0.856 322 R HN 0.515 nan 8.270 nan 0.000 0.436 323 E N 0.765 120.975 120.200 0.016 0.000 2.051 323 E HA -0.216 4.134 4.350 0.000 0.000 0.192 323 E C 1.923 178.540 176.600 0.029 0.000 0.991 323 E CA 1.043 57.455 56.400 0.021 0.000 0.799 323 E CB 0.016 29.727 29.700 0.019 0.000 0.748 323 E HN 0.100 nan 8.360 nan 0.000 0.449 324 L N 0.441 121.680 121.223 0.026 0.000 2.093 324 L HA -0.118 4.223 4.340 0.000 0.000 0.208 324 L C 2.378 179.270 176.870 0.037 0.000 1.085 324 L CA 1.892 56.751 54.840 0.031 0.000 0.755 324 L CB -0.642 41.429 42.059 0.019 0.000 0.904 324 L HN 0.028 nan 8.230 nan 0.000 0.435 325 S N -1.650 114.067 115.700 0.029 0.000 2.368 325 S HA -0.192 4.279 4.470 0.000 0.000 0.225 325 S C 1.912 176.535 174.600 0.038 0.000 1.030 325 S CA 1.826 60.043 58.200 0.029 0.000 0.999 325 S CB -0.390 62.823 63.200 0.021 0.000 0.844 325 S HN 0.651 nan 8.310 nan 0.000 0.459 326 T N 2.497 117.072 114.554 0.035 0.000 2.746 326 T HA -0.048 4.302 4.350 0.000 0.000 0.267 326 T C 1.669 176.401 174.700 0.053 0.000 1.039 326 T CA 1.398 63.519 62.100 0.034 0.000 1.142 326 T CB -0.449 68.433 68.868 0.024 0.000 0.866 326 T HN 0.286 nan 8.240 nan 0.000 0.444 327 L N 1.249 122.517 121.223 0.076 0.000 2.017 327 L HA 0.036 4.376 4.340 0.000 0.000 0.208 327 L C 2.446 179.452 176.870 0.225 0.000 1.073 327 L CA 1.698 56.619 54.840 0.136 0.000 0.745 327 L CB -0.506 41.645 42.059 0.153 0.000 0.894 327 L HN 0.063 nan 8.230 nan 0.000 0.432 328 R N -0.584 120.014 120.500 0.163 0.000 2.105 328 R HA -0.209 4.132 4.340 0.000 0.000 0.239 328 R C 2.121 178.515 176.300 0.157 0.000 1.135 328 R CA 1.566 57.765 56.100 0.165 0.000 0.967 328 R CB -0.595 29.749 30.300 0.073 0.000 0.861 328 R HN 0.520 nan 8.270 nan 0.000 0.442 329 N N 0.734 119.492 118.700 0.097 0.000 2.188 329 N HA -0.113 4.628 4.740 0.000 0.000 0.184 329 N C 1.617 177.160 175.510 0.055 0.000 1.018 329 N CA 0.925 54.013 53.050 0.064 0.000 0.858 329 N CB -0.025 38.485 38.487 0.037 0.000 0.989 329 N HN 0.126 nan 8.380 nan 0.000 0.426 330 L N -0.949 120.299 121.223 0.042 0.000 2.017 330 L HA -0.130 4.211 4.340 0.000 0.000 0.208 330 L C 1.782 178.603 176.870 -0.081 0.000 1.073 330 L CA 1.120 55.930 54.840 -0.050 0.000 0.745 330 L CB -0.541 41.443 42.059 -0.126 0.000 0.894 330 L HN 0.192 nan 8.230 nan 0.000 0.432 331 F N 0.275 120.225 119.950 -0.000 0.000 2.171 331 F HA -0.225 4.302 4.527 0.000 0.000 0.300 331 F C 2.665 178.465 175.800 -0.000 0.000 1.090 331 F CA 1.518 59.518 58.000 -0.000 0.000 1.293 331 F CB -0.213 38.787 39.000 -0.000 0.000 1.013 331 F HN -0.011 nan 8.300 nan 0.000 0.486 332 K N -0.066 120.441 120.400 0.178 0.000 2.217 332 K HA -0.146 4.175 4.320 0.000 0.000 0.202 332 K C 1.517 178.150 176.600 0.055 0.000 1.051 332 K CA 0.913 57.261 56.287 0.101 0.000 0.952 332 K CB 0.048 32.594 32.500 0.076 0.000 0.736 332 K HN 0.131 nan 8.250 nan 0.000 0.453 333 Q N 0.878 120.698 119.800 0.032 0.000 2.415 333 Q HA 0.089 4.429 4.340 0.000 0.000 0.206 333 Q C 0.685 176.684 176.000 -0.002 0.000 0.946 333 Q CA 0.213 56.021 55.803 0.008 0.000 0.951 333 Q CB -0.124 28.610 28.738 -0.006 0.000 1.026 333 Q HN 0.361 nan 8.270 nan 0.000 0.510 334 L N 0.000 121.226 121.223 0.005 0.000 2.949 334 L HA 0.000 4.340 4.340 0.000 0.000 0.249 334 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 334 L CB 0.000 42.071 42.059 0.019 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502