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 1hjb_1_E DATA FIRST_RESID 268 DATA SEQUENCE DKHSDEYKIR RERNNIAVRK SRDKAKMRNL ETQHKVLELT AENERLQKKV DATA SEQUENCE EQLSRELSTL RNLFKQLP 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 0.000 176.275 176.300 -0.042 0.000 2.045 268 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 268 D CB 0.000 40.803 40.800 0.005 0.000 0.688 269 K N 2.286 122.530 120.400 -0.260 0.000 2.675 269 K HA 0.166 4.486 4.320 -0.000 0.000 0.213 269 K C 0.262 176.417 176.600 -0.741 0.000 1.074 269 K CA -0.353 55.608 56.287 -0.543 0.000 1.172 269 K CB 0.576 32.772 32.500 -0.508 0.000 0.927 269 K HN 0.316 nan 8.250 nan 0.000 0.471 270 H N -1.237 117.677 119.070 -0.260 0.000 3.233 270 H HA 0.096 4.652 4.556 -0.000 0.000 0.263 270 H C 0.140 175.421 175.328 -0.079 0.000 1.168 270 H CA -0.358 55.577 56.048 -0.187 0.000 1.159 270 H CB 0.803 30.498 29.762 -0.111 0.000 1.593 270 H HN 0.013 nan 8.280 nan 0.000 0.580 271 S N 1.239 116.993 115.700 0.089 0.000 2.549 271 S HA -0.034 4.436 4.470 -0.000 0.000 0.286 271 S C 0.821 175.494 174.600 0.122 0.000 1.314 271 S CA -0.382 57.884 58.200 0.110 0.000 1.062 271 S CB 0.622 63.897 63.200 0.124 0.000 0.865 271 S HN 0.168 nan 8.310 nan 0.000 0.498 272 D N 3.768 124.218 120.400 0.083 0.000 2.133 272 D HA -0.119 4.521 4.640 -0.000 0.000 0.192 272 D C 2.319 178.677 176.300 0.097 0.000 1.001 272 D CA 2.135 56.179 54.000 0.074 0.000 0.844 272 D CB -0.590 40.239 40.800 0.048 0.000 0.944 272 D HN 0.830 nan 8.370 nan 0.000 0.447 273 E N 0.376 120.631 120.200 0.092 0.000 2.038 273 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 273 E C 1.960 178.631 176.600 0.120 0.000 1.000 273 E CA 1.632 58.081 56.400 0.082 0.000 0.803 273 E CB -1.544 28.193 29.700 0.062 0.000 0.750 273 E HN 0.649 nan 8.360 nan 0.000 0.448 274 Y N 1.129 121.438 120.300 0.015 0.000 2.014 274 Y HA -0.309 4.241 4.550 -0.000 0.000 0.270 274 Y C 2.651 178.561 175.900 0.016 0.000 1.145 274 Y CA 2.850 60.958 58.100 0.012 0.000 1.106 274 Y CB -0.164 38.303 38.460 0.011 0.000 0.968 274 Y HN 0.261 nan 8.280 nan 0.000 0.484 275 K N 1.127 121.881 120.400 0.590 0.000 1.981 275 K HA -0.283 4.036 4.320 -0.000 0.000 0.228 275 K C 1.980 178.696 176.600 0.193 0.000 1.050 275 K CA 2.658 59.179 56.287 0.391 0.000 1.001 275 K CB -1.335 31.275 32.500 0.183 0.000 0.738 275 K HN 0.674 nan 8.250 nan 0.000 0.447 276 I N -0.900 119.739 120.570 0.116 0.000 2.161 276 I HA -0.445 3.725 4.170 -0.000 0.000 0.246 276 I C 2.508 178.645 176.117 0.033 0.000 1.048 276 I CA 2.394 63.731 61.300 0.061 0.000 1.314 276 I CB -0.668 37.359 38.000 0.044 0.000 1.014 276 I HN 0.245 nan 8.210 nan 0.000 0.418 277 R N 0.815 121.322 120.500 0.012 0.000 2.073 277 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 277 R C 2.710 178.969 176.300 -0.068 0.000 1.134 277 R CA 1.244 57.316 56.100 -0.046 0.000 0.952 277 R CB -0.332 29.910 30.300 -0.097 0.000 0.850 277 R HN 0.315 nan 8.270 nan 0.000 0.433 278 R N 1.134 121.587 120.500 -0.079 0.000 2.070 278 R HA -0.173 4.167 4.340 -0.000 0.000 0.232 278 R C 2.043 178.352 176.300 0.015 0.000 1.138 278 R CA 2.270 58.337 56.100 -0.055 0.000 0.936 278 R CB -0.693 29.653 30.300 0.076 0.000 0.839 278 R HN 0.319 nan 8.270 nan 0.000 0.429 279 E N 0.477 120.709 120.200 0.054 0.000 2.160 279 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 279 E C 2.076 178.688 176.600 0.020 0.000 0.991 279 E CA 1.531 57.956 56.400 0.043 0.000 0.810 279 E CB -0.142 29.589 29.700 0.051 0.000 0.742 279 E HN 0.249 nan 8.360 nan 0.000 0.466 280 R N -0.015 120.491 120.500 0.011 0.000 2.092 280 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 280 R C 2.344 178.640 176.300 -0.005 0.000 1.119 280 R CA 1.246 57.347 56.100 0.002 0.000 0.970 280 R CB -0.360 29.938 30.300 -0.004 0.000 0.864 280 R HN 0.317 nan 8.270 nan 0.000 0.440 281 N N 0.914 119.606 118.700 -0.013 0.000 2.142 281 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 281 N C 1.166 176.672 175.510 -0.007 0.000 1.023 281 N CA 1.136 54.175 53.050 -0.017 0.000 0.852 281 N CB -0.117 38.350 38.487 -0.033 0.000 0.998 281 N HN 0.133 nan 8.380 nan 0.000 0.424 282 N N 1.204 119.904 118.700 0.001 0.000 2.258 282 N HA -0.114 4.626 4.740 -0.000 0.000 0.187 282 N C 1.832 177.345 175.510 0.005 0.000 1.012 282 N CA 0.755 53.809 53.050 0.007 0.000 0.870 282 N CB -0.213 38.284 38.487 0.016 0.000 0.977 282 N HN 0.475 nan 8.380 nan 0.000 0.434 283 I N 0.389 120.961 120.570 0.004 0.000 2.277 283 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 283 I C 2.336 178.453 176.117 -0.000 0.000 1.094 283 I CA 0.693 61.995 61.300 0.003 0.000 1.393 283 I CB -0.426 37.576 38.000 0.003 0.000 1.078 283 I HN 0.001 nan 8.210 nan 0.000 0.417 284 A N 0.840 123.658 122.820 -0.003 0.000 1.927 284 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 284 A C 2.479 180.060 177.584 -0.005 0.000 1.185 284 A CA 2.175 54.209 52.037 -0.005 0.000 0.639 284 A CB -1.079 17.915 19.000 -0.009 0.000 0.820 284 A HN 0.255 nan 8.150 nan 0.000 0.451 285 V N -0.562 119.350 119.914 -0.004 0.000 2.307 285 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 285 V C 2.605 178.699 176.094 -0.001 0.000 1.045 285 V CA 2.163 64.461 62.300 -0.003 0.000 1.024 285 V CB -0.730 31.092 31.823 -0.002 0.000 0.651 285 V HN 0.616 nan 8.190 nan 0.000 0.449 286 R N 0.257 120.757 120.500 0.001 0.000 2.113 286 R HA -0.283 4.057 4.340 -0.000 0.000 0.244 286 R C 2.442 178.742 176.300 0.000 0.000 1.142 286 R CA 2.497 58.598 56.100 0.002 0.000 0.953 286 R CB -0.348 29.954 30.300 0.003 0.000 0.860 286 R HN 0.567 nan 8.270 nan 0.000 0.438 287 K N -0.333 120.066 120.400 -0.001 0.000 2.009 287 K HA -0.161 4.159 4.320 -0.000 0.000 0.210 287 K C 2.166 178.764 176.600 -0.003 0.000 1.049 287 K CA 2.065 58.351 56.287 -0.002 0.000 0.929 287 K CB -0.388 32.110 32.500 -0.003 0.000 0.714 287 K HN 0.069 nan 8.250 nan 0.000 0.440 288 S N 0.325 116.023 115.700 -0.003 0.000 2.353 288 S HA -0.221 4.249 4.470 -0.000 0.000 0.222 288 S C 2.119 176.717 174.600 -0.003 0.000 1.035 288 S CA 1.746 59.944 58.200 -0.004 0.000 1.025 288 S CB -0.424 62.774 63.200 -0.004 0.000 0.902 288 S HN 0.466 nan 8.310 nan 0.000 0.440 289 R N 1.400 121.899 120.500 -0.002 0.000 2.097 289 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 289 R C 1.957 178.257 176.300 -0.001 0.000 1.135 289 R CA 2.513 58.613 56.100 -0.001 0.000 0.934 289 R CB -1.309 28.991 30.300 0.000 0.000 0.846 289 R HN 0.550 nan 8.270 nan 0.000 0.431 290 D N -0.253 120.147 120.400 -0.001 0.000 2.182 290 D HA -0.204 4.436 4.640 -0.000 0.000 0.201 290 D C 1.718 178.016 176.300 -0.003 0.000 0.986 290 D CA 1.486 55.485 54.000 -0.001 0.000 0.847 290 D CB -0.074 40.725 40.800 -0.001 0.000 0.942 290 D HN 0.351 nan 8.370 nan 0.000 0.467 291 K N -0.461 119.937 120.400 -0.003 0.000 2.097 291 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 291 K C 1.906 178.504 176.600 -0.004 0.000 1.049 291 K CA 1.215 57.499 56.287 -0.005 0.000 0.933 291 K CB -0.139 32.358 32.500 -0.005 0.000 0.717 291 K HN 0.171 nan 8.250 nan 0.000 0.442 292 A N 1.275 124.093 122.820 -0.003 0.000 1.975 292 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 292 A C 1.953 179.537 177.584 -0.000 0.000 1.170 292 A CA 1.084 53.120 52.037 -0.001 0.000 0.656 292 A CB -0.315 18.685 19.000 -0.001 0.000 0.821 292 A HN 0.341 nan 8.150 nan 0.000 0.449 293 K N -0.762 119.638 120.400 0.000 0.000 2.063 293 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 293 K C 1.924 178.525 176.600 0.001 0.000 1.048 293 K CA 1.808 58.096 56.287 0.002 0.000 0.928 293 K CB -0.227 32.273 32.500 0.002 0.000 0.713 293 K HN 0.320 nan 8.250 nan 0.000 0.442 294 M N 0.641 120.240 119.600 -0.002 0.000 2.077 294 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 294 M C 2.279 178.576 176.300 -0.005 0.000 1.070 294 M CA 1.547 56.843 55.300 -0.006 0.000 1.125 294 M CB -1.217 31.376 32.600 -0.011 0.000 1.339 294 M HN 0.224 nan 8.290 nan 0.000 0.409 295 R N 0.751 121.249 120.500 -0.004 0.000 2.143 295 R HA -0.232 4.108 4.340 -0.000 0.000 0.239 295 R C 1.922 178.225 176.300 0.004 0.000 1.126 295 R CA 2.339 58.437 56.100 -0.002 0.000 0.927 295 R CB -0.327 29.972 30.300 -0.002 0.000 0.860 295 R HN 0.381 nan 8.270 nan 0.000 0.433 296 N N 0.234 118.938 118.700 0.006 0.000 2.149 296 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 296 N C 1.689 177.210 175.510 0.018 0.000 1.019 296 N CA 1.244 54.301 53.050 0.011 0.000 0.857 296 N CB -0.217 38.275 38.487 0.009 0.000 0.997 296 N HN 0.213 nan 8.380 nan 0.000 0.426 297 L N 0.707 121.941 121.223 0.018 0.000 2.341 297 L HA -0.001 4.339 4.340 -0.000 0.000 0.214 297 L C 2.044 178.941 176.870 0.045 0.000 1.115 297 L CA 0.929 55.787 54.840 0.030 0.000 0.820 297 L CB -0.299 41.774 42.059 0.023 0.000 0.944 297 L HN 0.017 nan 8.230 nan 0.000 0.452 298 E N -1.339 118.875 120.200 0.023 0.000 2.371 298 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 298 E C 1.922 178.551 176.600 0.048 0.000 1.012 298 E CA 0.922 57.328 56.400 0.011 0.000 0.860 298 E CB 0.034 29.714 29.700 -0.033 0.000 0.811 298 E HN 0.277 nan 8.360 nan 0.000 0.502 299 T N 0.362 114.943 114.554 0.044 0.000 2.770 299 T HA -0.075 4.275 4.350 -0.000 0.000 0.258 299 T C 1.572 176.309 174.700 0.062 0.000 1.039 299 T CA 1.177 63.304 62.100 0.045 0.000 1.143 299 T CB -0.099 68.785 68.868 0.026 0.000 0.866 299 T HN 0.247 nan 8.240 nan 0.000 0.428 300 Q N 0.247 120.081 119.800 0.057 0.000 2.112 300 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 300 Q C 2.239 178.280 176.000 0.069 0.000 0.987 300 Q CA 1.577 57.409 55.803 0.048 0.000 0.858 300 Q CB -0.352 28.409 28.738 0.039 0.000 0.905 300 Q HN 0.573 nan 8.270 nan 0.000 0.420 301 H N 1.370 120.440 119.070 -0.001 0.000 2.321 301 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 301 H C 1.992 177.320 175.328 -0.001 0.000 1.087 301 H CA 1.911 57.959 56.048 -0.001 0.000 1.319 301 H CB 0.218 29.980 29.762 -0.001 0.000 1.379 301 H HN -0.003 nan 8.280 nan 0.000 0.501 302 K N 0.519 121.091 120.400 0.286 0.000 1.987 302 K HA -0.119 4.201 4.320 -0.000 0.000 0.216 302 K C 2.513 179.152 176.600 0.063 0.000 1.051 302 K CA 1.862 58.265 56.287 0.194 0.000 0.942 302 K CB -0.923 31.642 32.500 0.108 0.000 0.722 302 K HN 0.119 nan 8.250 nan 0.000 0.444 303 V N 0.713 120.649 119.914 0.036 0.000 2.226 303 V HA -0.353 3.767 4.120 -0.000 0.000 0.254 303 V C 2.322 178.402 176.094 -0.023 0.000 1.065 303 V CA 2.288 64.592 62.300 0.006 0.000 1.039 303 V CB -0.598 31.227 31.823 0.004 0.000 0.653 303 V HN 0.293 nan 8.190 nan 0.000 0.450 304 L N -0.217 120.974 121.223 -0.053 0.000 2.021 304 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 304 L C 2.460 179.271 176.870 -0.098 0.000 1.074 304 L CA 1.906 56.695 54.840 -0.084 0.000 0.760 304 L CB -1.185 40.800 42.059 -0.124 0.000 0.889 304 L HN 0.375 nan 8.230 nan 0.000 0.433 305 E N -0.742 119.377 120.200 -0.134 0.000 2.274 305 E HA -0.072 4.278 4.350 -0.000 0.000 0.194 305 E C 2.369 178.952 176.600 -0.028 0.000 0.996 305 E CA 0.581 56.925 56.400 -0.094 0.000 0.840 305 E CB -0.120 29.525 29.700 -0.091 0.000 0.772 305 E HN 0.458 nan 8.360 nan 0.000 0.491 306 L N 0.552 121.767 121.223 -0.014 0.000 2.034 306 L HA -0.110 4.230 4.340 -0.000 0.000 0.203 306 L C 2.405 179.269 176.870 -0.010 0.000 1.074 306 L CA 1.620 56.459 54.840 -0.002 0.000 0.748 306 L CB -1.096 40.966 42.059 0.006 0.000 0.905 306 L HN 0.140 nan 8.230 nan 0.000 0.439 307 T N 0.007 114.552 114.554 -0.015 0.000 2.649 307 T HA -0.316 4.034 4.350 -0.000 0.000 0.268 307 T C 1.873 176.563 174.700 -0.017 0.000 1.036 307 T CA 1.553 63.644 62.100 -0.016 0.000 1.157 307 T CB -0.634 68.222 68.868 -0.020 0.000 0.861 307 T HN 0.420 nan 8.240 nan 0.000 0.445 308 A N 1.187 123.993 122.820 -0.024 0.000 1.969 308 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 308 A C 2.272 179.848 177.584 -0.014 0.000 1.169 308 A CA 1.663 53.687 52.037 -0.022 0.000 0.635 308 A CB -0.533 18.448 19.000 -0.031 0.000 0.810 308 A HN 0.459 nan 8.150 nan 0.000 0.445 309 E N 0.564 120.758 120.200 -0.011 0.000 2.216 309 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 309 E C 1.666 178.264 176.600 -0.004 0.000 0.988 309 E CA 1.257 57.654 56.400 -0.004 0.000 0.834 309 E CB -0.462 29.238 29.700 0.001 0.000 0.772 309 E HN 0.753 nan 8.360 nan 0.000 0.479 310 N N -0.026 118.671 118.700 -0.005 0.000 2.109 310 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 310 N C 1.483 176.990 175.510 -0.005 0.000 1.034 310 N CA 0.900 53.947 53.050 -0.004 0.000 0.846 310 N CB -0.025 38.459 38.487 -0.004 0.000 1.010 310 N HN 0.085 nan 8.380 nan 0.000 0.425 311 E N 1.213 121.410 120.200 -0.006 0.000 2.114 311 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 311 E C 1.980 178.576 176.600 -0.005 0.000 1.008 311 E CA 0.909 57.305 56.400 -0.006 0.000 0.810 311 E CB -0.247 29.449 29.700 -0.008 0.000 0.739 311 E HN 0.289 nan 8.360 nan 0.000 0.456 312 R N 1.300 121.797 120.500 -0.005 0.000 2.073 312 R HA -0.099 4.240 4.340 -0.000 0.000 0.234 312 R C 2.478 178.776 176.300 -0.003 0.000 1.134 312 R CA 1.091 57.189 56.100 -0.004 0.000 0.952 312 R CB -0.868 29.430 30.300 -0.003 0.000 0.850 312 R HN 0.239 nan 8.270 nan 0.000 0.433 313 L N 0.819 122.040 121.223 -0.003 0.000 2.017 313 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 313 L C 2.770 179.637 176.870 -0.004 0.000 1.073 313 L CA 1.804 56.642 54.840 -0.003 0.000 0.745 313 L CB -0.675 41.382 42.059 -0.002 0.000 0.894 313 L HN 0.244 nan 8.230 nan 0.000 0.432 314 Q N 0.515 120.313 119.800 -0.004 0.000 2.077 314 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 314 Q C 2.190 178.188 176.000 -0.004 0.000 0.989 314 Q CA 1.777 57.578 55.803 -0.004 0.000 0.853 314 Q CB -0.008 28.727 28.738 -0.004 0.000 0.907 314 Q HN 0.187 nan 8.270 nan 0.000 0.418 315 K N 0.206 120.604 120.400 -0.004 0.000 2.002 315 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 315 K C 2.042 178.640 176.600 -0.004 0.000 1.048 315 K CA 1.564 57.849 56.287 -0.004 0.000 0.930 315 K CB -0.458 32.040 32.500 -0.003 0.000 0.714 315 K HN 0.083 nan 8.250 nan 0.000 0.438 316 K N 1.407 121.805 120.400 -0.004 0.000 2.160 316 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 316 K C 1.898 178.495 176.600 -0.005 0.000 1.047 316 K CA 1.079 57.364 56.287 -0.004 0.000 0.930 316 K CB -0.347 32.151 32.500 -0.003 0.000 0.720 316 K HN -0.062 nan 8.250 nan 0.000 0.450 317 V N 0.566 120.477 119.914 -0.005 0.000 2.302 317 V HA -0.155 3.965 4.120 -0.000 0.000 0.243 317 V C 2.004 178.094 176.094 -0.006 0.000 1.036 317 V CA 1.808 64.105 62.300 -0.006 0.000 1.020 317 V CB -0.340 31.480 31.823 -0.006 0.000 0.657 317 V HN 0.383 nan 8.190 nan 0.000 0.453 318 E N -0.100 120.097 120.200 -0.005 0.000 2.021 318 E HA -0.320 4.030 4.350 -0.000 0.000 0.200 318 E C 2.308 178.905 176.600 -0.005 0.000 1.015 318 E CA 1.654 58.051 56.400 -0.005 0.000 0.824 318 E CB -0.358 29.340 29.700 -0.004 0.000 0.762 318 E HN 0.461 nan 8.360 nan 0.000 0.454 319 Q N 1.247 121.045 119.800 -0.004 0.000 2.096 319 Q HA -0.234 4.106 4.340 -0.000 0.000 0.208 319 Q C 2.203 178.200 176.000 -0.005 0.000 0.993 319 Q CA 1.528 57.329 55.803 -0.004 0.000 0.862 319 Q CB -0.519 28.218 28.738 -0.003 0.000 0.915 319 Q HN 0.389 nan 8.270 nan 0.000 0.416 320 L N 0.313 121.532 121.223 -0.007 0.000 2.083 320 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 320 L C 2.646 179.509 176.870 -0.012 0.000 1.083 320 L CA 1.469 56.304 54.840 -0.009 0.000 0.752 320 L CB -0.361 41.693 42.059 -0.010 0.000 0.899 320 L HN 0.263 nan 8.230 nan 0.000 0.433 321 S N -0.321 115.373 115.700 -0.011 0.000 2.368 321 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 321 S C 2.004 176.597 174.600 -0.011 0.000 1.029 321 S CA 1.082 59.275 58.200 -0.012 0.000 0.988 321 S CB -0.068 63.126 63.200 -0.010 0.000 0.838 321 S HN 0.397 nan 8.310 nan 0.000 0.462 322 R N 0.899 121.394 120.500 -0.007 0.000 2.096 322 R HA -0.133 4.207 4.340 -0.000 0.000 0.240 322 R C 2.520 178.817 176.300 -0.005 0.000 1.139 322 R CA 1.812 57.910 56.100 -0.004 0.000 0.952 322 R CB -0.543 29.755 30.300 -0.002 0.000 0.854 322 R HN 0.595 nan 8.270 nan 0.000 0.436 323 E N 1.091 121.288 120.200 -0.006 0.000 2.058 323 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 323 E C 2.022 178.614 176.600 -0.014 0.000 0.997 323 E CA 1.186 57.582 56.400 -0.006 0.000 0.801 323 E CB -0.064 29.631 29.700 -0.008 0.000 0.746 323 E HN 0.313 nan 8.360 nan 0.000 0.450 324 L N 0.382 121.591 121.223 -0.022 0.000 1.976 324 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 324 L C 2.719 179.569 176.870 -0.034 0.000 1.071 324 L CA 1.748 56.565 54.840 -0.038 0.000 0.746 324 L CB -0.570 41.465 42.059 -0.040 0.000 0.890 324 L HN 0.236 nan 8.230 nan 0.000 0.432 325 S N -0.839 114.849 115.700 -0.021 0.000 2.393 325 S HA -0.316 4.154 4.470 -0.000 0.000 0.235 325 S C 1.893 176.491 174.600 -0.004 0.000 1.061 325 S CA 2.612 60.804 58.200 -0.013 0.000 1.129 325 S CB -0.716 62.481 63.200 -0.006 0.000 1.011 325 S HN 0.617 nan 8.310 nan 0.000 0.436 326 T N 2.897 117.453 114.554 0.003 0.000 2.607 326 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 326 T C 1.753 176.473 174.700 0.034 0.000 1.049 326 T CA 1.584 63.695 62.100 0.018 0.000 1.162 326 T CB -0.810 68.069 68.868 0.018 0.000 0.863 326 T HN 0.471 nan 8.240 nan 0.000 0.424 327 L N 0.611 121.847 121.223 0.021 0.000 2.021 327 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 327 L C 2.749 179.642 176.870 0.039 0.000 1.074 327 L CA 1.975 56.838 54.840 0.038 0.000 0.760 327 L CB -0.294 41.746 42.059 -0.032 0.000 0.889 327 L HN 0.208 nan 8.230 nan 0.000 0.433 328 R N 0.186 120.661 120.500 -0.041 0.000 2.113 328 R HA -0.267 4.073 4.340 -0.000 0.000 0.231 328 R C 1.997 178.343 176.300 0.076 0.000 1.129 328 R CA 2.555 58.629 56.100 -0.043 0.000 0.915 328 R CB -0.425 29.846 30.300 -0.048 0.000 0.837 328 R HN 0.398 nan 8.270 nan 0.000 0.430 329 N N 0.288 119.023 118.700 0.059 0.000 2.182 329 N HA -0.231 4.509 4.740 -0.000 0.000 0.192 329 N C 1.416 176.988 175.510 0.104 0.000 1.007 329 N CA 1.491 54.582 53.050 0.068 0.000 0.873 329 N CB -0.370 38.143 38.487 0.044 0.000 0.998 329 N HN 0.235 nan 8.380 nan 0.000 0.436 330 L N -0.204 121.110 121.223 0.151 0.000 1.943 330 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 330 L C 1.701 178.686 176.870 0.193 0.000 1.074 330 L CA 1.739 56.679 54.840 0.166 0.000 0.759 330 L CB -1.189 41.010 42.059 0.234 0.000 0.888 330 L HN 0.007 nan 8.230 nan 0.000 0.433 331 F N 0.667 120.617 119.950 0.000 0.000 2.120 331 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 331 F C 2.678 178.478 175.800 0.000 0.000 1.095 331 F CA 2.013 60.013 58.000 0.000 0.000 1.249 331 F CB -0.940 38.060 39.000 0.000 0.000 0.995 331 F HN 0.230 nan 8.300 nan 0.000 0.480 332 K N 0.213 120.738 120.400 0.209 0.000 2.103 332 K HA -0.254 4.066 4.320 -0.000 0.000 0.207 332 K C 2.181 178.822 176.600 0.068 0.000 1.048 332 K CA 1.646 57.998 56.287 0.109 0.000 0.930 332 K CB -0.240 32.305 32.500 0.075 0.000 0.716 332 K HN 0.359 nan 8.250 nan 0.000 0.444 333 Q N 0.420 120.256 119.800 0.060 0.000 2.137 333 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 333 Q C -0.201 175.806 176.000 0.011 0.000 0.960 333 Q CA 0.719 56.541 55.803 0.030 0.000 0.847 333 Q CB 0.181 28.935 28.738 0.026 0.000 0.915 333 Q HN 0.231 nan 8.270 nan 0.000 0.448 334 L N -0.726 120.495 121.223 -0.002 0.000 2.376 334 L HA 0.709 5.049 4.340 -0.000 0.000 0.275 334 L C -2.774 174.066 176.870 -0.049 0.000 0.987 334 L CA -2.079 52.741 54.840 -0.034 0.000 0.828 334 L CB 1.527 43.548 42.059 -0.063 0.000 1.249 334 L HN -0.152 nan 8.230 nan 0.000 0.409 335 P HA 0.000 nan 4.420 nan 0.000 0.000 335 P CA 0.000 63.085 63.100 -0.025 0.000 0.000 335 P CB 0.000 31.699 31.700 -0.002 0.000 0.000