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 2e43_1_A DATA FIRST_RESID 271 DATA SEQUENCE SDEYKIRRER NNIAVRKSRD KAKMRNLETQ HKVLELTAEN ERLQKKVEQL DATA SEQUENCE SRELSTLRNL FK 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 271 S HA 0.000 nan 4.470 nan 0.000 0.327 271 S C 0.000 174.666 174.600 0.110 0.000 1.055 271 S CA 0.000 58.238 58.200 0.064 0.000 1.107 271 S CB 0.000 63.241 63.200 0.069 0.000 0.593 272 D N 2.286 122.730 120.400 0.072 0.000 2.183 272 D HA -0.084 4.556 4.640 0.000 0.000 0.203 272 D C 1.651 177.989 176.300 0.064 0.000 0.969 272 D CA 0.578 54.614 54.000 0.061 0.000 0.842 272 D CB 0.164 40.986 40.800 0.036 0.000 0.957 272 D HN 0.704 nan 8.370 nan 0.000 0.484 273 E N 0.383 120.626 120.200 0.071 0.000 2.150 273 E HA -0.186 4.164 4.350 0.000 0.000 0.193 273 E C 1.934 178.580 176.600 0.077 0.000 0.985 273 E CA 0.568 57.003 56.400 0.059 0.000 0.814 273 E CB -0.151 29.584 29.700 0.058 0.000 0.752 273 E HN 0.369 nan 8.360 nan 0.000 0.466 274 Y N 1.587 121.886 120.300 -0.000 0.000 2.200 274 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 274 Y C 2.126 178.026 175.900 -0.001 0.000 1.137 274 Y CA 1.513 59.612 58.100 -0.000 0.000 1.163 274 Y CB 0.045 38.505 38.460 -0.000 0.000 0.988 274 Y HN -0.116 nan 8.280 nan 0.000 0.518 275 K N 0.927 121.367 120.400 0.067 0.000 1.991 275 K HA -0.209 4.111 4.320 0.000 0.000 0.212 275 K C 2.176 178.724 176.600 -0.087 0.000 1.049 275 K CA 2.259 58.540 56.287 -0.009 0.000 0.932 275 K CB -1.230 31.299 32.500 0.047 0.000 0.717 275 K HN 0.653 nan 8.250 nan 0.000 0.441 276 I N -1.110 119.429 120.570 -0.052 0.000 2.361 276 I HA -0.200 3.970 4.170 0.000 0.000 0.251 276 I C 2.677 178.738 176.117 -0.094 0.000 1.133 276 I CA 1.185 62.451 61.300 -0.056 0.000 1.413 276 I CB -0.356 37.627 38.000 -0.028 0.000 1.073 276 I HN 0.040 nan 8.210 nan 0.000 0.424 277 R N 1.216 121.637 120.500 -0.132 0.000 2.080 277 R HA -0.168 4.172 4.340 0.000 0.000 0.236 277 R C 2.566 178.739 176.300 -0.211 0.000 1.137 277 R CA 1.654 57.658 56.100 -0.161 0.000 0.943 277 R CB -0.158 30.029 30.300 -0.189 0.000 0.846 277 R HN 0.295 nan 8.270 nan 0.000 0.431 278 R N 0.817 121.109 120.500 -0.345 0.000 2.073 278 R HA -0.147 4.193 4.340 0.000 0.000 0.234 278 R C 2.143 178.350 176.300 -0.155 0.000 1.134 278 R CA 1.758 57.682 56.100 -0.293 0.000 0.952 278 R CB -0.875 29.189 30.300 -0.393 0.000 0.850 278 R HN 0.539 nan 8.270 nan 0.000 0.433 279 E N 0.452 120.576 120.200 -0.127 0.000 2.070 279 E HA -0.213 4.137 4.350 0.000 0.000 0.197 279 E C 1.836 178.399 176.600 -0.061 0.000 1.004 279 E CA 1.201 57.556 56.400 -0.074 0.000 0.805 279 E CB 0.118 29.785 29.700 -0.055 0.000 0.744 279 E HN 0.045 nan 8.360 nan 0.000 0.451 280 R N 0.643 121.104 120.500 -0.065 0.000 2.075 280 R HA -0.079 4.261 4.340 0.000 0.000 0.232 280 R C 2.208 178.479 176.300 -0.048 0.000 1.126 280 R CA 1.203 57.273 56.100 -0.049 0.000 0.963 280 R CB -1.355 28.918 30.300 -0.045 0.000 0.858 280 R HN 0.435 nan 8.270 nan 0.000 0.435 281 N N 1.071 119.733 118.700 -0.063 0.000 2.188 281 N HA -0.130 4.610 4.740 0.000 0.000 0.184 281 N C 1.073 176.556 175.510 -0.044 0.000 1.018 281 N CA 0.875 53.893 53.050 -0.053 0.000 0.858 281 N CB 0.050 38.498 38.487 -0.065 0.000 0.989 281 N HN 0.144 nan 8.380 nan 0.000 0.426 282 N N 1.256 119.926 118.700 -0.049 0.000 2.223 282 N HA -0.082 4.658 4.740 0.000 0.000 0.185 282 N C 1.890 177.383 175.510 -0.028 0.000 1.016 282 N CA 0.594 53.622 53.050 -0.036 0.000 0.863 282 N CB -0.232 38.232 38.487 -0.037 0.000 0.983 282 N HN 0.407 nan 8.380 nan 0.000 0.429 283 I N 0.896 121.449 120.570 -0.029 0.000 2.202 283 I HA -0.203 3.967 4.170 0.000 0.000 0.242 283 I C 2.270 178.375 176.117 -0.020 0.000 1.091 283 I CA 0.921 62.208 61.300 -0.022 0.000 1.368 283 I CB -0.242 37.745 38.000 -0.022 0.000 1.058 283 I HN 0.055 nan 8.210 nan 0.000 0.410 284 A N 0.282 123.089 122.820 -0.022 0.000 1.933 284 A HA -0.134 4.186 4.320 0.000 0.000 0.218 284 A C 2.412 179.985 177.584 -0.017 0.000 1.175 284 A CA 1.539 53.565 52.037 -0.019 0.000 0.628 284 A CB -0.879 18.109 19.000 -0.020 0.000 0.814 284 A HN 0.238 nan 8.150 nan 0.000 0.444 285 V N -0.128 119.775 119.914 -0.019 0.000 2.295 285 V HA -0.259 3.861 4.120 0.000 0.000 0.246 285 V C 2.641 178.727 176.094 -0.014 0.000 1.049 285 V CA 2.352 64.642 62.300 -0.016 0.000 1.024 285 V CB -0.776 31.037 31.823 -0.017 0.000 0.648 285 V HN 0.658 nan 8.190 nan 0.000 0.447 286 R N 0.219 120.710 120.500 -0.014 0.000 2.081 286 R HA -0.211 4.129 4.340 0.000 0.000 0.235 286 R C 2.436 178.728 176.300 -0.012 0.000 1.131 286 R CA 1.995 58.087 56.100 -0.012 0.000 0.960 286 R CB -0.282 30.011 30.300 -0.012 0.000 0.856 286 R HN 0.490 nan 8.270 nan 0.000 0.436 287 K N -0.417 119.975 120.400 -0.013 0.000 2.057 287 K HA -0.130 4.190 4.320 0.000 0.000 0.207 287 K C 2.111 178.704 176.600 -0.012 0.000 1.049 287 K CA 1.747 58.027 56.287 -0.012 0.000 0.931 287 K CB -0.204 32.289 32.500 -0.012 0.000 0.714 287 K HN 0.107 nan 8.250 nan 0.000 0.440 288 S N 0.337 116.030 115.700 -0.012 0.000 2.368 288 S HA -0.100 4.370 4.470 0.000 0.000 0.225 288 S C 1.948 176.541 174.600 -0.012 0.000 1.030 288 S CA 1.090 59.284 58.200 -0.012 0.000 0.999 288 S CB -0.094 63.099 63.200 -0.011 0.000 0.844 288 S HN 0.359 nan 8.310 nan 0.000 0.459 289 R N 0.547 121.040 120.500 -0.012 0.000 2.092 289 R HA -0.004 4.336 4.340 0.000 0.000 0.231 289 R C 1.960 178.252 176.300 -0.014 0.000 1.119 289 R CA 1.538 57.631 56.100 -0.012 0.000 0.970 289 R CB -0.308 29.986 30.300 -0.011 0.000 0.864 289 R HN 0.412 nan 8.270 nan 0.000 0.440 290 D N 0.503 120.895 120.400 -0.013 0.000 2.144 290 D HA -0.154 4.486 4.640 0.000 0.000 0.199 290 D C 1.650 177.939 176.300 -0.017 0.000 0.984 290 D CA 1.126 55.118 54.000 -0.014 0.000 0.834 290 D CB -0.014 40.778 40.800 -0.012 0.000 0.955 290 D HN 0.129 nan 8.370 nan 0.000 0.465 291 K N 0.577 120.968 120.400 -0.016 0.000 2.057 291 K HA -0.105 4.216 4.320 0.000 0.000 0.207 291 K C 1.996 178.584 176.600 -0.020 0.000 1.049 291 K CA 1.275 57.552 56.287 -0.016 0.000 0.931 291 K CB -0.005 32.487 32.500 -0.013 0.000 0.714 291 K HN 0.013 nan 8.250 nan 0.000 0.440 292 A N 1.208 124.017 122.820 -0.018 0.000 1.930 292 A HA -0.162 4.158 4.320 0.000 0.000 0.217 292 A C 1.835 179.404 177.584 -0.026 0.000 1.175 292 A CA 1.536 53.561 52.037 -0.020 0.000 0.627 292 A CB -0.283 18.708 19.000 -0.016 0.000 0.815 292 A HN 0.278 nan 8.150 nan 0.000 0.443 293 K N -1.000 119.384 120.400 -0.026 0.000 2.057 293 K HA -0.068 4.252 4.320 0.000 0.000 0.206 293 K C 2.051 178.622 176.600 -0.047 0.000 1.050 293 K CA 1.388 57.656 56.287 -0.032 0.000 0.935 293 K CB -0.241 32.243 32.500 -0.026 0.000 0.715 293 K HN 0.329 nan 8.250 nan 0.000 0.439 294 M N 0.742 120.315 119.600 -0.044 0.000 2.086 294 M HA -0.129 4.351 4.480 0.000 0.000 0.261 294 M C 1.995 178.253 176.300 -0.069 0.000 1.067 294 M CA 1.607 56.873 55.300 -0.057 0.000 1.116 294 M CB -0.865 31.712 32.600 -0.039 0.000 1.348 294 M HN 0.107 nan 8.290 nan 0.000 0.407 295 R N 0.049 120.520 120.500 -0.049 0.000 2.091 295 R HA -0.151 4.189 4.340 0.000 0.000 0.238 295 R C 1.905 178.171 176.300 -0.057 0.000 1.136 295 R CA 1.377 57.450 56.100 -0.045 0.000 0.959 295 R CB -0.490 29.792 30.300 -0.030 0.000 0.856 295 R HN 0.486 nan 8.270 nan 0.000 0.437 296 N N 0.851 119.517 118.700 -0.056 0.000 2.142 296 N HA -0.113 4.627 4.740 0.000 0.000 0.186 296 N C 1.964 177.419 175.510 -0.092 0.000 1.023 296 N CA 1.068 54.084 53.050 -0.057 0.000 0.852 296 N CB -0.215 38.247 38.487 -0.043 0.000 0.998 296 N HN 0.210 nan 8.380 nan 0.000 0.424 297 L N 0.916 122.059 121.223 -0.134 0.000 2.083 297 L HA -0.150 4.191 4.340 0.000 0.000 0.209 297 L C 2.495 179.125 176.870 -0.400 0.000 1.083 297 L CA 1.082 55.773 54.840 -0.247 0.000 0.752 297 L CB -0.382 41.527 42.059 -0.250 0.000 0.899 297 L HN 0.115 nan 8.230 nan 0.000 0.433 298 E N 0.400 120.443 120.200 -0.262 0.000 2.051 298 E HA -0.192 4.158 4.350 0.000 0.000 0.192 298 E C 2.007 178.557 176.600 -0.082 0.000 0.991 298 E CA 2.177 58.466 56.400 -0.185 0.000 0.799 298 E CB -0.339 29.313 29.700 -0.081 0.000 0.748 298 E HN 0.239 nan 8.360 nan 0.000 0.449 299 T N 0.845 115.363 114.554 -0.060 0.000 2.759 299 T HA -0.184 4.166 4.350 0.000 0.000 0.269 299 T C 1.748 176.448 174.700 -0.001 0.000 1.042 299 T CA 1.615 63.703 62.100 -0.020 0.000 1.140 299 T CB -0.232 68.624 68.868 -0.020 0.000 0.864 299 T HN 0.317 nan 8.240 nan 0.000 0.455 300 Q N -0.211 119.575 119.800 -0.023 0.000 2.119 300 Q HA -0.081 4.259 4.340 0.000 0.000 0.201 300 Q C 2.072 178.150 176.000 0.129 0.000 0.972 300 Q CA 1.180 56.999 55.803 0.028 0.000 0.847 300 Q CB -0.176 28.566 28.738 0.007 0.000 0.903 300 Q HN 0.740 nan 8.270 nan 0.000 0.433 301 H N 0.210 119.279 119.070 -0.001 0.000 2.428 301 H HA -0.018 4.538 4.556 0.000 0.000 0.296 301 H C 1.884 177.212 175.328 -0.001 0.000 1.062 301 H CA 0.522 56.569 56.048 -0.001 0.000 1.350 301 H CB 0.339 30.101 29.762 -0.001 0.000 1.403 301 H HN 0.122 nan 8.280 nan 0.000 0.533 302 K N 0.451 120.926 120.400 0.124 0.000 2.057 302 K HA -0.108 4.212 4.320 0.000 0.000 0.207 302 K C 2.213 178.841 176.600 0.048 0.000 1.049 302 K CA 1.174 57.500 56.287 0.066 0.000 0.931 302 K CB -0.074 32.450 32.500 0.041 0.000 0.714 302 K HN 0.055 nan 8.250 nan 0.000 0.440 303 V N 2.169 122.112 119.914 0.048 0.000 2.287 303 V HA -0.254 3.866 4.120 0.000 0.000 0.248 303 V C 2.264 178.376 176.094 0.029 0.000 1.053 303 V CA 1.702 64.022 62.300 0.033 0.000 1.027 303 V CB -0.476 31.366 31.823 0.032 0.000 0.646 303 V HN 0.271 nan 8.190 nan 0.000 0.447 304 L N -0.454 120.791 121.223 0.038 0.000 2.083 304 L HA -0.190 4.150 4.340 0.000 0.000 0.209 304 L C 2.533 179.405 176.870 0.003 0.000 1.083 304 L CA 1.807 56.657 54.840 0.016 0.000 0.752 304 L CB -0.557 41.506 42.059 0.006 0.000 0.899 304 L HN 0.397 nan 8.230 nan 0.000 0.433 305 E N 0.556 120.762 120.200 0.010 0.000 2.046 305 E HA -0.172 4.178 4.350 0.000 0.000 0.190 305 E C 2.368 178.971 176.600 0.005 0.000 0.982 305 E CA 0.861 57.263 56.400 0.002 0.000 0.800 305 E CB 0.037 29.744 29.700 0.012 0.000 0.756 305 E HN 0.405 nan 8.360 nan 0.000 0.449 306 L N 0.196 121.426 121.223 0.011 0.000 2.141 306 L HA -0.129 4.211 4.340 0.000 0.000 0.209 306 L C 2.533 179.406 176.870 0.006 0.000 1.094 306 L CA 1.144 55.989 54.840 0.009 0.000 0.763 306 L CB -0.370 41.696 42.059 0.011 0.000 0.908 306 L HN 0.199 nan 8.230 nan 0.000 0.437 307 T N -0.037 114.521 114.554 0.006 0.000 2.708 307 T HA -0.151 4.199 4.350 0.000 0.000 0.266 307 T C 2.031 176.731 174.700 0.001 0.000 1.037 307 T CA 1.366 63.468 62.100 0.004 0.000 1.146 307 T CB -0.164 68.707 68.868 0.005 0.000 0.865 307 T HN 0.439 nan 8.240 nan 0.000 0.435 308 A N 1.362 124.181 122.820 -0.002 0.000 1.873 308 A HA -0.100 4.220 4.320 0.000 0.000 0.215 308 A C 2.199 179.780 177.584 -0.004 0.000 1.186 308 A CA 1.980 54.014 52.037 -0.005 0.000 0.616 308 A CB -0.615 18.379 19.000 -0.010 0.000 0.823 308 A HN 0.480 nan 8.150 nan 0.000 0.442 309 E N 0.596 120.794 120.200 -0.003 0.000 2.077 309 E HA -0.177 4.173 4.350 0.000 0.000 0.193 309 E C 1.729 178.329 176.600 -0.001 0.000 0.989 309 E CA 1.698 58.097 56.400 -0.002 0.000 0.800 309 E CB -0.274 29.426 29.700 -0.000 0.000 0.746 309 E HN 0.541 nan 8.360 nan 0.000 0.452 310 N N 0.436 119.137 118.700 0.001 0.000 2.166 310 N HA -0.172 4.568 4.740 0.000 0.000 0.186 310 N C 1.614 177.124 175.510 0.000 0.000 1.019 310 N CA 1.400 54.451 53.050 0.001 0.000 0.856 310 N CB -0.399 38.089 38.487 0.002 0.000 0.993 310 N HN 0.274 nan 8.380 nan 0.000 0.426 311 E N 1.270 121.470 120.200 -0.000 0.000 2.077 311 E HA -0.116 4.234 4.350 0.000 0.000 0.193 311 E C 1.992 178.591 176.600 -0.002 0.000 0.989 311 E CA 1.055 57.454 56.400 -0.001 0.000 0.800 311 E CB -0.079 29.620 29.700 -0.002 0.000 0.746 311 E HN 0.266 nan 8.360 nan 0.000 0.452 312 R N -0.153 120.345 120.500 -0.002 0.000 2.073 312 R HA -0.064 4.276 4.340 0.000 0.000 0.234 312 R C 2.391 178.690 176.300 -0.002 0.000 1.134 312 R CA 1.522 57.620 56.100 -0.003 0.000 0.952 312 R CB -0.313 29.985 30.300 -0.003 0.000 0.850 312 R HN 0.292 nan 8.270 nan 0.000 0.433 313 L N 0.486 121.709 121.223 -0.001 0.000 2.141 313 L HA -0.158 4.183 4.340 0.000 0.000 0.209 313 L C 2.655 179.525 176.870 -0.000 0.000 1.094 313 L CA 1.033 55.873 54.840 -0.000 0.000 0.763 313 L CB -0.439 41.620 42.059 0.000 0.000 0.908 313 L HN 0.276 nan 8.230 nan 0.000 0.437 314 Q N 0.615 120.415 119.800 -0.000 0.000 2.084 314 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 314 Q C 2.136 178.136 176.000 -0.000 0.000 0.978 314 Q CA 1.637 57.440 55.803 0.000 0.000 0.844 314 Q CB 0.004 28.742 28.738 0.000 0.000 0.898 314 Q HN 0.128 nan 8.270 nan 0.000 0.426 315 K N 0.343 120.743 120.400 -0.001 0.000 2.148 315 K HA -0.121 4.199 4.320 0.000 0.000 0.204 315 K C 1.980 178.579 176.600 -0.002 0.000 1.050 315 K CA 1.207 57.493 56.287 -0.002 0.000 0.942 315 K CB -0.179 32.320 32.500 -0.002 0.000 0.724 315 K HN 0.276 nan 8.250 nan 0.000 0.446 316 K N 0.855 121.254 120.400 -0.002 0.000 2.057 316 K HA -0.078 4.242 4.320 0.000 0.000 0.206 316 K C 2.032 178.631 176.600 -0.001 0.000 1.050 316 K CA 0.815 57.100 56.287 -0.002 0.000 0.935 316 K CB 0.062 32.561 32.500 -0.002 0.000 0.715 316 K HN -0.169 nan 8.250 nan 0.000 0.439 317 V N 1.778 121.692 119.914 -0.000 0.000 2.332 317 V HA -0.267 3.853 4.120 0.000 0.000 0.248 317 V C 1.918 178.012 176.094 0.000 0.000 1.055 317 V CA 2.069 64.369 62.300 0.000 0.000 1.038 317 V CB -0.411 31.413 31.823 0.001 0.000 0.651 317 V HN 0.410 nan 8.190 nan 0.000 0.450 318 E N -0.525 119.674 120.200 -0.000 0.000 2.106 318 E HA -0.286 4.064 4.350 0.000 0.000 0.192 318 E C 2.216 178.815 176.600 -0.002 0.000 0.984 318 E CA 1.309 57.708 56.400 -0.000 0.000 0.806 318 E CB -0.140 29.559 29.700 -0.001 0.000 0.750 318 E HN 0.569 nan 8.360 nan 0.000 0.458 319 Q N 1.178 120.977 119.800 -0.003 0.000 2.050 319 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 319 Q C 2.000 177.997 176.000 -0.005 0.000 0.980 319 Q CA 1.405 57.205 55.803 -0.004 0.000 0.840 319 Q CB -0.254 28.482 28.738 -0.004 0.000 0.898 319 Q HN 0.280 nan 8.270 nan 0.000 0.424 320 L N -0.160 121.061 121.223 -0.003 0.000 2.046 320 L HA -0.182 4.158 4.340 0.000 0.000 0.208 320 L C 2.460 179.329 176.870 -0.003 0.000 1.077 320 L CA 1.435 56.273 54.840 -0.003 0.000 0.747 320 L CB -0.536 41.523 42.059 -0.001 0.000 0.896 320 L HN 0.192 nan 8.230 nan 0.000 0.432 321 S N -0.611 115.089 115.700 -0.001 0.000 2.382 321 S HA -0.147 4.323 4.470 0.000 0.000 0.228 321 S C 2.048 176.648 174.600 -0.001 0.000 1.027 321 S CA 1.069 59.270 58.200 0.001 0.000 0.991 321 S CB -0.209 62.993 63.200 0.003 0.000 0.823 321 S HN 0.344 nan 8.310 nan 0.000 0.469 322 R N 0.926 121.424 120.500 -0.003 0.000 2.081 322 R HA -0.055 4.285 4.340 0.000 0.000 0.235 322 R C 2.271 178.565 176.300 -0.011 0.000 1.131 322 R CA 1.276 57.373 56.100 -0.006 0.000 0.960 322 R CB -0.235 30.061 30.300 -0.006 0.000 0.856 322 R HN 0.525 nan 8.270 nan 0.000 0.436 323 E N 0.552 120.744 120.200 -0.013 0.000 2.106 323 E HA -0.158 4.192 4.350 0.000 0.000 0.192 323 E C 2.064 178.649 176.600 -0.025 0.000 0.984 323 E CA 0.879 57.267 56.400 -0.020 0.000 0.806 323 E CB -0.041 29.648 29.700 -0.018 0.000 0.750 323 E HN 0.257 nan 8.360 nan 0.000 0.458 324 L N 0.511 121.725 121.223 -0.016 0.000 2.046 324 L HA -0.192 4.148 4.340 0.000 0.000 0.208 324 L C 2.675 179.536 176.870 -0.016 0.000 1.077 324 L CA 0.996 55.828 54.840 -0.014 0.000 0.747 324 L CB -0.358 41.703 42.059 0.003 0.000 0.896 324 L HN 0.124 nan 8.230 nan 0.000 0.432 325 S N -0.970 114.725 115.700 -0.008 0.000 2.368 325 S HA -0.205 4.265 4.470 0.000 0.000 0.225 325 S C 2.010 176.598 174.600 -0.020 0.000 1.030 325 S CA 2.060 60.258 58.200 -0.003 0.000 0.999 325 S CB -0.221 62.979 63.200 0.001 0.000 0.844 325 S HN 0.430 nan 8.310 nan 0.000 0.459 326 T N 2.758 117.294 114.554 -0.030 0.000 2.684 326 T HA -0.024 4.326 4.350 0.000 0.000 0.267 326 T C 1.751 176.405 174.700 -0.076 0.000 1.036 326 T CA 1.530 63.605 62.100 -0.042 0.000 1.148 326 T CB -0.493 68.352 68.868 -0.037 0.000 0.863 326 T HN 0.299 nan 8.240 nan 0.000 0.436 327 L N 0.356 121.519 121.223 -0.099 0.000 2.012 327 L HA -0.124 4.216 4.340 0.000 0.000 0.210 327 L C 2.897 179.591 176.870 -0.294 0.000 1.073 327 L CA 1.524 56.257 54.840 -0.178 0.000 0.748 327 L CB -0.382 41.580 42.059 -0.163 0.000 0.891 327 L HN 0.184 nan 8.230 nan 0.000 0.431 328 R N -0.366 120.016 120.500 -0.197 0.000 2.193 328 R HA -0.121 4.219 4.340 0.000 0.000 0.229 328 R C 1.849 178.127 176.300 -0.036 0.000 1.110 328 R CA 0.911 56.929 56.100 -0.137 0.000 0.988 328 R CB -0.347 30.013 30.300 0.099 0.000 0.871 328 R HN 0.454 nan 8.270 nan 0.000 0.458 329 N N 0.863 119.535 118.700 -0.047 0.000 2.309 329 N HA -0.085 4.655 4.740 0.000 0.000 0.182 329 N C 1.591 177.091 175.510 -0.017 0.000 1.018 329 N CA 0.858 53.908 53.050 -0.001 0.000 0.876 329 N CB -0.002 38.480 38.487 -0.009 0.000 0.972 329 N HN 0.249 nan 8.380 nan 0.000 0.434 330 L N -0.558 120.595 121.223 -0.116 0.000 2.456 330 L HA -0.028 4.312 4.340 0.000 0.000 0.224 330 L C 1.664 178.507 176.870 -0.045 0.000 1.148 330 L CA 0.494 55.265 54.840 -0.116 0.000 0.825 330 L CB -0.454 41.487 42.059 -0.197 0.000 0.937 330 L HN 0.094 nan 8.230 nan 0.000 0.450 331 F N 0.297 120.247 119.950 -0.000 0.000 2.259 331 F HA -0.065 4.462 4.527 0.000 0.000 0.298 331 F C 1.762 177.562 175.800 -0.000 0.000 1.088 331 F CA 0.207 58.207 58.000 -0.000 0.000 1.358 331 F CB 0.156 39.156 39.000 -0.000 0.000 1.040 331 F HN 0.004 nan 8.300 nan 0.000 0.505 332 K N 0.000 120.512 120.400 0.186 0.000 0.000 332 K HA 0.000 4.320 4.320 0.000 0.000 0.000 332 K CA 0.000 56.349 56.287 0.104 0.000 0.000 332 K CB 0.000 32.543 32.500 0.072 0.000 0.000 332 K HN 0.000 nan 8.250 nan 0.000 0.000