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_A DATA FIRST_RESID 268 DATA SEQUENCE DKHSDEYKIR RERNNIAARK SRDKAKMRNL ETQHKVLELT AENERLQKKV DATA SEQUENCE EQLSRELSTL RNLFK 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 0.000 176.179 176.300 -0.202 0.000 2.045 268 D CA 0.000 53.950 54.000 -0.084 0.000 0.868 268 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 269 K N 1.087 121.234 120.400 -0.422 0.000 2.574 269 K HA -0.064 4.256 4.320 0.000 0.000 0.193 269 K C 0.564 177.020 176.600 -0.239 0.000 1.035 269 K CA 0.722 56.530 56.287 -0.797 0.000 0.982 269 K CB 0.040 32.088 32.500 -0.753 0.000 0.795 269 K HN 0.505 nan 8.250 nan 0.000 0.491 270 H N 0.092 119.104 119.070 -0.097 0.000 2.547 270 H HA 0.020 4.576 4.556 0.000 0.000 0.272 270 H C 0.804 176.151 175.328 0.032 0.000 0.971 270 H CA 0.285 56.327 56.048 -0.010 0.000 1.245 270 H CB 0.223 29.971 29.762 -0.023 0.000 1.440 270 H HN 0.079 nan 8.280 nan 0.000 0.540 271 S N 0.808 116.596 115.700 0.147 0.000 2.562 271 S HA -0.041 4.429 4.470 0.000 0.000 0.281 271 S C 0.799 175.478 174.600 0.131 0.000 1.333 271 S CA -0.535 57.737 58.200 0.120 0.000 1.052 271 S CB 0.935 64.196 63.200 0.101 0.000 0.884 271 S HN 0.205 nan 8.310 nan 0.000 0.506 272 D N 1.157 121.611 120.400 0.090 0.000 2.263 272 D HA -0.107 4.533 4.640 0.000 0.000 0.208 272 D C 1.680 178.022 176.300 0.069 0.000 0.971 272 D CA 0.780 54.822 54.000 0.070 0.000 0.867 272 D CB -0.096 40.731 40.800 0.045 0.000 0.929 272 D HN 0.712 nan 8.370 nan 0.000 0.492 273 E N 0.279 120.528 120.200 0.081 0.000 2.077 273 E HA -0.190 4.160 4.350 0.000 0.000 0.193 273 E C 1.971 178.625 176.600 0.089 0.000 0.989 273 E CA 0.667 57.109 56.400 0.070 0.000 0.800 273 E CB -0.233 29.512 29.700 0.074 0.000 0.746 273 E HN 0.404 nan 8.360 nan 0.000 0.452 274 Y N 1.573 121.877 120.300 0.007 0.000 2.163 274 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 274 Y C 2.237 178.133 175.900 -0.006 0.000 1.136 274 Y CA 1.978 60.079 58.100 0.002 0.000 1.147 274 Y CB -0.069 38.393 38.460 0.004 0.000 0.987 274 Y HN -0.080 nan 8.280 nan 0.000 0.509 275 K N 0.510 120.941 120.400 0.051 0.000 2.020 275 K HA -0.214 4.106 4.320 0.000 0.000 0.212 275 K C 2.122 178.654 176.600 -0.112 0.000 1.050 275 K CA 2.584 58.840 56.287 -0.050 0.000 0.929 275 K CB -0.738 31.782 32.500 0.034 0.000 0.714 275 K HN 0.612 nan 8.250 nan 0.000 0.443 276 I N -1.026 119.508 120.570 -0.061 0.000 2.361 276 I HA -0.242 3.928 4.170 0.000 0.000 0.251 276 I C 2.536 178.596 176.117 -0.096 0.000 1.133 276 I CA 1.274 62.538 61.300 -0.061 0.000 1.413 276 I CB -0.351 37.632 38.000 -0.029 0.000 1.073 276 I HN 0.089 nan 8.210 nan 0.000 0.424 277 R N 1.092 121.513 120.500 -0.133 0.000 2.073 277 R HA -0.135 4.205 4.340 0.000 0.000 0.234 277 R C 2.520 178.695 176.300 -0.208 0.000 1.134 277 R CA 1.356 57.364 56.100 -0.154 0.000 0.952 277 R CB -0.112 30.090 30.300 -0.163 0.000 0.850 277 R HN 0.323 nan 8.270 nan 0.000 0.433 278 R N 0.749 121.046 120.500 -0.337 0.000 2.066 278 R HA -0.109 4.231 4.340 0.000 0.000 0.232 278 R C 2.086 178.288 176.300 -0.163 0.000 1.131 278 R CA 1.378 57.297 56.100 -0.302 0.000 0.955 278 R CB -0.770 29.283 30.300 -0.412 0.000 0.851 278 R HN 0.461 nan 8.270 nan 0.000 0.432 279 E N 0.658 120.777 120.200 -0.135 0.000 2.070 279 E HA -0.205 4.145 4.350 0.000 0.000 0.197 279 E C 2.045 178.605 176.600 -0.067 0.000 1.004 279 E CA 1.379 57.730 56.400 -0.082 0.000 0.805 279 E CB 0.088 29.750 29.700 -0.064 0.000 0.744 279 E HN 0.233 nan 8.360 nan 0.000 0.451 280 R N 0.230 120.688 120.500 -0.070 0.000 2.075 280 R HA -0.071 4.269 4.340 0.000 0.000 0.232 280 R C 2.447 178.715 176.300 -0.052 0.000 1.126 280 R CA 1.299 57.367 56.100 -0.052 0.000 0.963 280 R CB -0.377 29.895 30.300 -0.047 0.000 0.858 280 R HN 0.270 nan 8.270 nan 0.000 0.435 281 N N 0.736 119.396 118.700 -0.067 0.000 2.309 281 N HA -0.127 4.613 4.740 0.000 0.000 0.182 281 N C 1.024 176.505 175.510 -0.048 0.000 1.018 281 N CA 0.852 53.868 53.050 -0.056 0.000 0.876 281 N CB 0.063 38.510 38.487 -0.066 0.000 0.972 281 N HN 0.202 nan 8.380 nan 0.000 0.434 282 N N 1.206 119.873 118.700 -0.055 0.000 2.188 282 N HA -0.047 4.693 4.740 0.000 0.000 0.184 282 N C 1.880 177.371 175.510 -0.032 0.000 1.018 282 N CA 0.520 53.545 53.050 -0.042 0.000 0.858 282 N CB -0.183 38.277 38.487 -0.045 0.000 0.989 282 N HN 0.369 nan 8.380 nan 0.000 0.426 283 I N 1.041 121.592 120.570 -0.033 0.000 2.202 283 I HA -0.223 3.947 4.170 0.000 0.000 0.242 283 I C 2.286 178.389 176.117 -0.022 0.000 1.091 283 I CA 0.961 62.246 61.300 -0.025 0.000 1.368 283 I CB -0.246 37.739 38.000 -0.025 0.000 1.058 283 I HN 0.052 nan 8.210 nan 0.000 0.410 284 A N 0.660 123.465 122.820 -0.025 0.000 1.902 284 A HA -0.189 4.131 4.320 0.000 0.000 0.217 284 A C 2.520 180.093 177.584 -0.019 0.000 1.181 284 A CA 1.926 53.950 52.037 -0.021 0.000 0.623 284 A CB -0.879 18.108 19.000 -0.022 0.000 0.818 284 A HN 0.440 nan 8.150 nan 0.000 0.443 285 A N -0.462 122.346 122.820 -0.021 0.000 1.902 285 A HA -0.155 4.165 4.320 0.000 0.000 0.217 285 A C 2.247 179.822 177.584 -0.015 0.000 1.181 285 A CA 1.779 53.805 52.037 -0.017 0.000 0.623 285 A CB -0.454 18.535 19.000 -0.018 0.000 0.818 285 A HN 0.555 nan 8.150 nan 0.000 0.443 286 R N -0.174 120.316 120.500 -0.016 0.000 2.092 286 R HA -0.108 4.232 4.340 0.000 0.000 0.231 286 R C 2.267 178.559 176.300 -0.013 0.000 1.119 286 R CA 1.733 57.824 56.100 -0.014 0.000 0.970 286 R CB -0.223 30.068 30.300 -0.014 0.000 0.864 286 R HN 0.545 nan 8.270 nan 0.000 0.440 287 K N -0.361 120.031 120.400 -0.014 0.000 2.057 287 K HA -0.115 4.205 4.320 0.000 0.000 0.206 287 K C 2.090 178.683 176.600 -0.012 0.000 1.050 287 K CA 1.715 57.995 56.287 -0.012 0.000 0.935 287 K CB -0.187 32.305 32.500 -0.012 0.000 0.715 287 K HN 0.097 nan 8.250 nan 0.000 0.439 288 S N 0.360 116.053 115.700 -0.012 0.000 2.368 288 S HA -0.093 4.377 4.470 0.000 0.000 0.224 288 S C 1.960 176.553 174.600 -0.012 0.000 1.029 288 S CA 1.068 59.261 58.200 -0.012 0.000 0.988 288 S CB -0.104 63.090 63.200 -0.012 0.000 0.838 288 S HN 0.351 nan 8.310 nan 0.000 0.462 289 R N 0.528 121.021 120.500 -0.012 0.000 2.092 289 R HA -0.021 4.319 4.340 0.000 0.000 0.231 289 R C 1.879 178.171 176.300 -0.014 0.000 1.119 289 R CA 1.592 57.684 56.100 -0.013 0.000 0.970 289 R CB -0.265 30.028 30.300 -0.012 0.000 0.864 289 R HN 0.410 nan 8.270 nan 0.000 0.440 290 D N 0.401 120.793 120.400 -0.013 0.000 2.117 290 D HA -0.111 4.529 4.640 0.000 0.000 0.198 290 D C 1.626 177.917 176.300 -0.015 0.000 0.982 290 D CA 1.158 55.150 54.000 -0.014 0.000 0.828 290 D CB 0.024 40.817 40.800 -0.012 0.000 0.967 290 D HN 0.160 nan 8.370 nan 0.000 0.464 291 K N 0.657 121.049 120.400 -0.014 0.000 2.057 291 K HA -0.051 4.270 4.320 0.000 0.000 0.207 291 K C 2.130 178.719 176.600 -0.018 0.000 1.049 291 K CA 1.118 57.397 56.287 -0.014 0.000 0.931 291 K CB -0.090 32.403 32.500 -0.012 0.000 0.714 291 K HN 0.018 nan 8.250 nan 0.000 0.440 292 A N 1.963 124.773 122.820 -0.017 0.000 1.933 292 A HA -0.187 4.133 4.320 0.000 0.000 0.218 292 A C 1.900 179.469 177.584 -0.025 0.000 1.175 292 A CA 1.512 53.537 52.037 -0.019 0.000 0.628 292 A CB -0.270 18.721 19.000 -0.016 0.000 0.814 292 A HN 0.213 nan 8.150 nan 0.000 0.444 293 K N -1.013 119.372 120.400 -0.025 0.000 2.148 293 K HA -0.038 4.282 4.320 0.000 0.000 0.204 293 K C 2.007 178.580 176.600 -0.045 0.000 1.050 293 K CA 1.252 57.519 56.287 -0.032 0.000 0.942 293 K CB -0.207 32.277 32.500 -0.027 0.000 0.724 293 K HN 0.358 nan 8.250 nan 0.000 0.446 294 M N 0.576 120.153 119.600 -0.039 0.000 2.099 294 M HA -0.098 4.382 4.480 0.000 0.000 0.262 294 M C 1.979 178.246 176.300 -0.055 0.000 1.067 294 M CA 1.574 56.846 55.300 -0.046 0.000 1.124 294 M CB -0.823 31.761 32.600 -0.028 0.000 1.353 294 M HN 0.090 nan 8.290 nan 0.000 0.410 295 R N 0.155 120.631 120.500 -0.040 0.000 2.105 295 R HA -0.151 4.189 4.340 0.000 0.000 0.239 295 R C 1.863 178.134 176.300 -0.049 0.000 1.135 295 R CA 1.300 57.379 56.100 -0.036 0.000 0.967 295 R CB -0.452 29.834 30.300 -0.024 0.000 0.861 295 R HN 0.462 nan 8.270 nan 0.000 0.442 296 N N 0.701 119.369 118.700 -0.055 0.000 2.216 296 N HA -0.078 4.662 4.740 0.000 0.000 0.183 296 N C 1.892 177.341 175.510 -0.101 0.000 1.017 296 N CA 0.945 53.959 53.050 -0.061 0.000 0.861 296 N CB -0.153 38.306 38.487 -0.048 0.000 0.986 296 N HN 0.193 nan 8.380 nan 0.000 0.428 297 L N 0.856 121.993 121.223 -0.144 0.000 2.093 297 L HA -0.139 4.201 4.340 0.000 0.000 0.208 297 L C 2.435 179.060 176.870 -0.409 0.000 1.085 297 L CA 1.032 55.703 54.840 -0.282 0.000 0.755 297 L CB -0.327 41.564 42.059 -0.281 0.000 0.904 297 L HN 0.117 nan 8.230 nan 0.000 0.435 298 E N 0.348 120.415 120.200 -0.222 0.000 2.031 298 E HA -0.194 4.156 4.350 0.000 0.000 0.193 298 E C 1.977 178.542 176.600 -0.057 0.000 0.994 298 E CA 2.222 58.552 56.400 -0.118 0.000 0.800 298 E CB -0.373 29.303 29.700 -0.040 0.000 0.752 298 E HN 0.235 nan 8.360 nan 0.000 0.447 299 T N 0.875 115.397 114.554 -0.054 0.000 2.699 299 T HA -0.226 4.124 4.350 0.000 0.000 0.268 299 T C 1.805 176.499 174.700 -0.009 0.000 1.036 299 T CA 1.847 63.934 62.100 -0.022 0.000 1.147 299 T CB -0.303 68.550 68.868 -0.025 0.000 0.862 299 T HN 0.337 nan 8.240 nan 0.000 0.446 300 Q N -0.400 119.375 119.800 -0.042 0.000 2.167 300 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 300 Q C 2.096 178.158 176.000 0.104 0.000 0.970 300 Q CA 1.199 57.002 55.803 0.001 0.000 0.855 300 Q CB -0.169 28.549 28.738 -0.035 0.000 0.911 300 Q HN 0.742 nan 8.270 nan 0.000 0.438 301 H N 0.145 119.215 119.070 -0.001 0.000 2.395 301 H HA 0.020 4.576 4.556 0.000 0.000 0.299 301 H C 1.830 177.158 175.328 -0.001 0.000 1.070 301 H CA 0.459 56.507 56.048 -0.001 0.000 1.356 301 H CB 0.358 30.119 29.762 -0.001 0.000 1.401 301 H HN 0.081 nan 8.280 nan 0.000 0.524 302 K N 0.516 120.990 120.400 0.123 0.000 2.209 302 K HA -0.091 4.229 4.320 0.000 0.000 0.204 302 K C 2.101 178.729 176.600 0.047 0.000 1.048 302 K CA 0.794 57.120 56.287 0.065 0.000 0.940 302 K CB 0.046 32.571 32.500 0.041 0.000 0.729 302 K HN 0.096 nan 8.250 nan 0.000 0.451 303 V N 1.919 121.863 119.914 0.049 0.000 2.270 303 V HA -0.215 3.905 4.120 0.000 0.000 0.245 303 V C 2.255 178.369 176.094 0.033 0.000 1.043 303 V CA 1.449 63.769 62.300 0.034 0.000 1.014 303 V CB -0.329 31.513 31.823 0.030 0.000 0.645 303 V HN 0.263 nan 8.190 nan 0.000 0.447 304 L N -0.303 120.947 121.223 0.045 0.000 2.079 304 L HA -0.248 4.092 4.340 0.000 0.000 0.210 304 L C 2.540 179.417 176.870 0.011 0.000 1.081 304 L CA 2.012 56.868 54.840 0.027 0.000 0.752 304 L CB -0.528 41.547 42.059 0.027 0.000 0.896 304 L HN 0.430 nan 8.230 nan 0.000 0.433 305 E N 0.350 120.559 120.200 0.015 0.000 2.047 305 E HA -0.189 4.161 4.350 0.000 0.000 0.191 305 E C 2.385 178.989 176.600 0.006 0.000 0.987 305 E CA 0.850 57.253 56.400 0.005 0.000 0.799 305 E CB 0.021 29.728 29.700 0.011 0.000 0.752 305 E HN 0.395 nan 8.360 nan 0.000 0.449 306 L N 0.201 121.431 121.223 0.012 0.000 2.093 306 L HA -0.157 4.183 4.340 0.000 0.000 0.208 306 L C 2.539 179.413 176.870 0.007 0.000 1.085 306 L CA 1.221 56.066 54.840 0.009 0.000 0.755 306 L CB -0.385 41.681 42.059 0.012 0.000 0.904 306 L HN 0.223 nan 8.230 nan 0.000 0.435 307 T N -0.141 114.418 114.554 0.008 0.000 2.708 307 T HA -0.185 4.165 4.350 0.000 0.000 0.266 307 T C 1.995 176.696 174.700 0.002 0.000 1.037 307 T CA 1.436 63.540 62.100 0.006 0.000 1.146 307 T CB -0.204 68.668 68.868 0.007 0.000 0.865 307 T HN 0.454 nan 8.240 nan 0.000 0.435 308 A N 1.267 124.087 122.820 0.000 0.000 1.902 308 A HA -0.109 4.211 4.320 0.000 0.000 0.217 308 A C 2.186 179.769 177.584 -0.002 0.000 1.181 308 A CA 2.004 54.039 52.037 -0.003 0.000 0.623 308 A CB -0.575 18.421 19.000 -0.008 0.000 0.818 308 A HN 0.485 nan 8.150 nan 0.000 0.443 309 E N 0.559 120.759 120.200 -0.001 0.000 2.150 309 E HA -0.141 4.209 4.350 0.000 0.000 0.193 309 E C 1.626 178.226 176.600 0.000 0.000 0.985 309 E CA 1.516 57.916 56.400 -0.001 0.000 0.814 309 E CB -0.249 29.451 29.700 0.000 0.000 0.752 309 E HN 0.543 nan 8.360 nan 0.000 0.466 310 N N 0.400 119.101 118.700 0.001 0.000 2.270 310 N HA -0.135 4.605 4.740 0.000 0.000 0.181 310 N C 1.545 177.055 175.510 0.001 0.000 1.016 310 N CA 1.247 54.298 53.050 0.002 0.000 0.870 310 N CB -0.291 38.197 38.487 0.003 0.000 0.979 310 N HN 0.255 nan 8.380 nan 0.000 0.431 311 E N 1.477 121.678 120.200 0.000 0.000 2.072 311 E HA -0.098 4.253 4.350 0.000 0.000 0.191 311 E C 1.988 178.587 176.600 -0.001 0.000 0.985 311 E CA 1.048 57.448 56.400 -0.000 0.000 0.801 311 E CB -0.076 29.623 29.700 -0.001 0.000 0.750 311 E HN 0.232 nan 8.360 nan 0.000 0.452 312 R N -0.122 120.377 120.500 -0.002 0.000 2.073 312 R HA -0.085 4.255 4.340 0.000 0.000 0.234 312 R C 2.421 178.721 176.300 -0.001 0.000 1.134 312 R CA 1.594 57.693 56.100 -0.002 0.000 0.952 312 R CB -0.343 29.955 30.300 -0.003 0.000 0.850 312 R HN 0.292 nan 8.270 nan 0.000 0.433 313 L N 0.409 121.632 121.223 -0.001 0.000 2.093 313 L HA -0.167 4.173 4.340 0.000 0.000 0.208 313 L C 2.681 179.552 176.870 0.000 0.000 1.085 313 L CA 1.124 55.964 54.840 0.000 0.000 0.755 313 L CB -0.471 41.588 42.059 0.001 0.000 0.904 313 L HN 0.266 nan 8.230 nan 0.000 0.435 314 Q N 0.561 120.361 119.800 0.000 0.000 2.124 314 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 314 Q C 2.131 178.131 176.000 0.000 0.000 0.977 314 Q CA 1.595 57.399 55.803 0.001 0.000 0.850 314 Q CB -0.014 28.724 28.738 0.001 0.000 0.901 314 Q HN 0.136 nan 8.270 nan 0.000 0.429 315 K N 0.362 120.761 120.400 -0.001 0.000 2.097 315 K HA -0.140 4.180 4.320 0.000 0.000 0.206 315 K C 1.974 178.573 176.600 -0.001 0.000 1.049 315 K CA 1.344 57.630 56.287 -0.001 0.000 0.933 315 K CB -0.192 32.307 32.500 -0.002 0.000 0.717 315 K HN 0.284 nan 8.250 nan 0.000 0.442 316 K N 0.819 121.218 120.400 -0.001 0.000 2.057 316 K HA -0.069 4.251 4.320 0.000 0.000 0.206 316 K C 2.022 178.621 176.600 -0.000 0.000 1.050 316 K CA 0.734 57.020 56.287 -0.001 0.000 0.935 316 K CB 0.116 32.615 32.500 -0.001 0.000 0.715 316 K HN -0.161 nan 8.250 nan 0.000 0.439 317 V N 1.758 121.672 119.914 0.000 0.000 2.332 317 V HA -0.253 3.867 4.120 0.000 0.000 0.248 317 V C 1.914 178.008 176.094 0.001 0.000 1.055 317 V CA 2.021 64.322 62.300 0.001 0.000 1.038 317 V CB -0.416 31.408 31.823 0.002 0.000 0.651 317 V HN 0.399 nan 8.190 nan 0.000 0.450 318 E N -0.421 119.779 120.200 0.000 0.000 2.106 318 E HA -0.295 4.055 4.350 0.000 0.000 0.192 318 E C 2.228 178.827 176.600 -0.001 0.000 0.984 318 E CA 1.396 57.796 56.400 0.000 0.000 0.806 318 E CB -0.119 29.581 29.700 -0.000 0.000 0.750 318 E HN 0.609 nan 8.360 nan 0.000 0.458 319 Q N 0.978 120.777 119.800 -0.002 0.000 2.046 319 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 319 Q C 2.034 178.032 176.000 -0.003 0.000 0.975 319 Q CA 1.205 57.006 55.803 -0.003 0.000 0.836 319 Q CB -0.114 28.622 28.738 -0.004 0.000 0.896 319 Q HN 0.255 nan 8.270 nan 0.000 0.428 320 L N -0.170 121.052 121.223 -0.002 0.000 2.042 320 L HA -0.194 4.146 4.340 0.000 0.000 0.210 320 L C 2.468 179.337 176.870 -0.000 0.000 1.076 320 L CA 1.395 56.234 54.840 -0.001 0.000 0.749 320 L CB -0.442 41.617 42.059 0.001 0.000 0.893 320 L HN 0.219 nan 8.230 nan 0.000 0.432 321 S N -0.613 115.087 115.700 0.001 0.000 2.368 321 S HA -0.147 4.324 4.470 0.000 0.000 0.225 321 S C 2.025 176.626 174.600 0.001 0.000 1.030 321 S CA 1.061 59.263 58.200 0.003 0.000 0.999 321 S CB -0.197 63.005 63.200 0.004 0.000 0.844 321 S HN 0.351 nan 8.310 nan 0.000 0.459 322 R N 1.012 121.511 120.500 -0.002 0.000 2.081 322 R HA -0.068 4.272 4.340 0.000 0.000 0.235 322 R C 2.282 178.577 176.300 -0.009 0.000 1.131 322 R CA 1.325 57.422 56.100 -0.005 0.000 0.960 322 R CB -0.273 30.024 30.300 -0.005 0.000 0.856 322 R HN 0.533 nan 8.270 nan 0.000 0.436 323 E N 0.637 120.832 120.200 -0.010 0.000 2.077 323 E HA -0.173 4.177 4.350 0.000 0.000 0.193 323 E C 2.081 178.670 176.600 -0.018 0.000 0.989 323 E CA 0.961 57.352 56.400 -0.015 0.000 0.800 323 E CB -0.086 29.606 29.700 -0.013 0.000 0.746 323 E HN 0.271 nan 8.360 nan 0.000 0.452 324 L N 0.674 121.892 121.223 -0.009 0.000 2.046 324 L HA -0.181 4.159 4.340 0.000 0.000 0.208 324 L C 2.545 179.412 176.870 -0.004 0.000 1.077 324 L CA 0.922 55.760 54.840 -0.003 0.000 0.747 324 L CB -0.246 41.819 42.059 0.009 0.000 0.896 324 L HN 0.046 nan 8.230 nan 0.000 0.432 325 S N -0.933 114.766 115.700 -0.002 0.000 2.368 325 S HA -0.183 4.288 4.470 0.000 0.000 0.225 325 S C 1.997 176.587 174.600 -0.016 0.000 1.030 325 S CA 1.835 60.035 58.200 0.000 0.000 0.999 325 S CB -0.341 62.860 63.200 0.002 0.000 0.844 325 S HN 0.445 nan 8.310 nan 0.000 0.459 326 T N 2.820 117.358 114.554 -0.026 0.000 2.746 326 T HA 0.021 4.371 4.350 0.000 0.000 0.267 326 T C 1.754 176.408 174.700 -0.076 0.000 1.039 326 T CA 0.949 63.024 62.100 -0.041 0.000 1.142 326 T CB -0.402 68.445 68.868 -0.036 0.000 0.866 326 T HN 0.229 nan 8.240 nan 0.000 0.444 327 L N 0.260 121.429 121.223 -0.090 0.000 2.056 327 L HA -0.054 4.287 4.340 0.000 0.000 0.207 327 L C 2.906 179.619 176.870 -0.261 0.000 1.078 327 L CA 1.348 56.089 54.840 -0.164 0.000 0.749 327 L CB -0.394 41.582 42.059 -0.138 0.000 0.901 327 L HN 0.166 nan 8.230 nan 0.000 0.433 328 R N -0.219 120.200 120.500 -0.135 0.000 2.120 328 R HA -0.121 4.219 4.340 0.000 0.000 0.234 328 R C 1.882 178.160 176.300 -0.036 0.000 1.123 328 R CA 1.017 57.084 56.100 -0.055 0.000 0.975 328 R CB -0.321 30.042 30.300 0.105 0.000 0.866 328 R HN 0.408 nan 8.270 nan 0.000 0.446 329 N N 0.889 119.560 118.700 -0.049 0.000 2.443 329 N HA -0.103 4.637 4.740 0.000 0.000 0.184 329 N C 1.489 176.969 175.510 -0.051 0.000 1.037 329 N CA 0.841 53.880 53.050 -0.017 0.000 0.896 329 N CB -0.011 38.465 38.487 -0.019 0.000 0.959 329 N HN 0.265 nan 8.380 nan 0.000 0.442 330 L N -0.729 120.389 121.223 -0.175 0.000 2.549 330 L HA -0.016 4.324 4.340 0.000 0.000 0.229 330 L C 1.382 178.162 176.870 -0.151 0.000 1.158 330 L CA 0.497 55.217 54.840 -0.200 0.000 0.842 330 L CB -0.366 41.511 42.059 -0.303 0.000 0.952 330 L HN 0.108 nan 8.230 nan 0.000 0.452 331 F N -0.173 119.776 119.950 -0.000 0.000 2.473 331 F HA 0.021 4.548 4.527 0.000 0.000 0.294 331 F C 1.699 177.499 175.800 -0.000 0.000 1.103 331 F CA -0.031 57.969 58.000 -0.000 0.000 1.442 331 F CB 0.241 39.241 39.000 -0.000 0.000 1.097 331 F HN -0.065 nan 8.300 nan 0.000 0.547 332 K N 0.000 120.504 120.400 0.174 0.000 0.000 332 K HA 0.000 4.320 4.320 0.000 0.000 0.000 332 K CA 0.000 56.346 56.287 0.099 0.000 0.000 332 K CB 0.000 32.542 32.500 0.070 0.000 0.000 332 K HN 0.000 nan 8.250 nan 0.000 0.000