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 1h8a_1_A DATA FIRST_RESID 267 DATA SEQUENCE VDKHSDEYKI RRERNNIAVR KSRDKAKMRN LETQHKVLEL TAENERLQKK DATA SEQUENCE VEQLSRELST LRNLFKQL 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 267 V HA 0.000 nan 4.120 nan 0.000 0.244 267 V C 0.000 176.057 176.094 -0.061 0.000 1.182 267 V CA 0.000 62.302 62.300 0.004 0.000 1.235 267 V CB 0.000 31.855 31.823 0.054 0.000 1.184 268 D N 0.661 121.029 120.400 -0.053 0.000 2.399 268 D HA 0.184 4.824 4.640 0.000 0.000 0.241 268 D C 0.770 176.926 176.300 -0.240 0.000 1.133 268 D CA 0.349 54.299 54.000 -0.083 0.000 0.890 268 D CB 1.160 41.953 40.800 -0.011 0.000 1.201 268 D HN 0.540 nan 8.370 nan 0.000 0.432 269 K N 1.414 121.645 120.400 -0.280 0.000 2.459 269 K HA -0.039 4.281 4.320 0.000 0.000 0.193 269 K C 0.729 177.181 176.600 -0.246 0.000 1.030 269 K CA 0.420 56.336 56.287 -0.618 0.000 1.026 269 K CB 0.160 32.407 32.500 -0.422 0.000 0.809 269 K HN 0.483 nan 8.250 nan 0.000 0.504 270 H N -0.485 118.514 119.070 -0.118 0.000 2.604 270 H HA 0.055 4.611 4.556 0.000 0.000 0.273 270 H C 0.422 175.768 175.328 0.029 0.000 0.971 270 H CA 0.051 56.090 56.048 -0.016 0.000 1.249 270 H CB 0.318 30.066 29.762 -0.023 0.000 1.449 270 H HN -0.001 nan 8.280 nan 0.000 0.512 271 S N 1.387 117.172 115.700 0.141 0.000 2.546 271 S HA -0.067 4.403 4.470 0.000 0.000 0.290 271 S C 0.513 175.194 174.600 0.136 0.000 1.262 271 S CA -0.244 58.024 58.200 0.113 0.000 1.083 271 S CB 0.629 63.879 63.200 0.084 0.000 0.859 271 S HN 0.205 nan 8.310 nan 0.000 0.495 272 D N 1.677 122.136 120.400 0.099 0.000 2.239 272 D HA -0.190 4.450 4.640 0.000 0.000 0.202 272 D C 1.758 178.107 176.300 0.081 0.000 0.993 272 D CA 1.519 55.568 54.000 0.082 0.000 0.874 272 D CB -0.088 40.744 40.800 0.052 0.000 0.922 272 D HN 0.833 nan 8.370 nan 0.000 0.464 273 E N -0.470 119.783 120.200 0.088 0.000 2.265 273 E HA -0.231 4.119 4.350 0.000 0.000 0.196 273 E C 1.622 178.284 176.600 0.103 0.000 0.996 273 E CA 0.757 57.203 56.400 0.077 0.000 0.832 273 E CB -0.079 29.664 29.700 0.073 0.000 0.756 273 E HN 0.513 nan 8.360 nan 0.000 0.491 274 Y N 1.152 121.457 120.300 0.009 0.000 2.230 274 Y HA 0.041 4.591 4.550 0.000 0.000 0.294 274 Y C 2.143 178.041 175.900 -0.004 0.000 1.120 274 Y CA 1.472 59.574 58.100 0.004 0.000 1.129 274 Y CB -0.022 38.443 38.460 0.008 0.000 1.040 274 Y HN -0.149 nan 8.280 nan 0.000 0.519 275 K N 0.305 120.744 120.400 0.065 0.000 2.160 275 K HA -0.194 4.126 4.320 0.000 0.000 0.206 275 K C 1.939 178.477 176.600 -0.103 0.000 1.047 275 K CA 2.004 58.266 56.287 -0.042 0.000 0.930 275 K CB -0.287 32.237 32.500 0.040 0.000 0.720 275 K HN 0.428 nan 8.250 nan 0.000 0.450 276 I N 0.158 120.688 120.570 -0.066 0.000 2.233 276 I HA -0.214 3.956 4.170 0.000 0.000 0.243 276 I C 2.640 178.699 176.117 -0.097 0.000 1.093 276 I CA 0.853 62.117 61.300 -0.061 0.000 1.380 276 I CB -0.210 37.775 38.000 -0.025 0.000 1.067 276 I HN 0.122 nan 8.210 nan 0.000 0.413 277 R N 0.791 121.217 120.500 -0.124 0.000 2.120 277 R HA -0.141 4.199 4.340 0.000 0.000 0.234 277 R C 2.403 178.583 176.300 -0.199 0.000 1.123 277 R CA 1.183 57.201 56.100 -0.136 0.000 0.975 277 R CB 0.039 30.268 30.300 -0.119 0.000 0.866 277 R HN 0.162 nan 8.270 nan 0.000 0.446 278 R N 0.330 120.637 120.500 -0.322 0.000 2.093 278 R HA -0.084 4.256 4.340 0.000 0.000 0.224 278 R C 2.005 178.202 176.300 -0.172 0.000 1.101 278 R CA 1.270 57.182 56.100 -0.315 0.000 0.979 278 R CB -0.447 29.561 30.300 -0.488 0.000 0.877 278 R HN 0.286 nan 8.270 nan 0.000 0.441 279 E N 1.184 121.301 120.200 -0.138 0.000 2.077 279 E HA -0.127 4.223 4.350 0.000 0.000 0.193 279 E C 1.879 178.438 176.600 -0.068 0.000 0.989 279 E CA 1.382 57.731 56.400 -0.084 0.000 0.800 279 E CB -0.007 29.655 29.700 -0.064 0.000 0.746 279 E HN 0.156 nan 8.360 nan 0.000 0.452 280 R N 0.140 120.598 120.500 -0.070 0.000 2.066 280 R HA -0.074 4.266 4.340 0.000 0.000 0.232 280 R C 2.480 178.749 176.300 -0.050 0.000 1.131 280 R CA 1.394 57.463 56.100 -0.052 0.000 0.955 280 R CB -0.605 29.666 30.300 -0.047 0.000 0.851 280 R HN 0.372 nan 8.270 nan 0.000 0.432 281 N N 0.783 119.445 118.700 -0.064 0.000 2.166 281 N HA -0.150 4.590 4.740 0.000 0.000 0.186 281 N C 1.141 176.624 175.510 -0.045 0.000 1.019 281 N CA 1.028 54.046 53.050 -0.053 0.000 0.856 281 N CB 0.003 38.453 38.487 -0.063 0.000 0.993 281 N HN 0.199 nan 8.380 nan 0.000 0.426 282 N N 1.090 119.758 118.700 -0.053 0.000 2.289 282 N HA -0.091 4.649 4.740 0.000 0.000 0.184 282 N C 1.674 177.165 175.510 -0.031 0.000 1.016 282 N CA 0.531 53.556 53.050 -0.041 0.000 0.872 282 N CB -0.144 38.316 38.487 -0.045 0.000 0.973 282 N HN 0.361 nan 8.380 nan 0.000 0.433 283 I N 1.160 121.711 120.570 -0.032 0.000 2.233 283 I HA -0.074 4.096 4.170 0.000 0.000 0.243 283 I C 2.345 178.449 176.117 -0.021 0.000 1.093 283 I CA 0.516 61.801 61.300 -0.024 0.000 1.380 283 I CB -1.515 36.470 38.000 -0.024 0.000 1.067 283 I HN -0.008 nan 8.210 nan 0.000 0.413 284 A N 0.753 123.560 122.820 -0.022 0.000 1.908 284 A HA -0.157 4.163 4.320 0.000 0.000 0.218 284 A C 2.555 180.129 177.584 -0.016 0.000 1.181 284 A CA 1.928 53.954 52.037 -0.018 0.000 0.627 284 A CB -1.006 17.982 19.000 -0.019 0.000 0.818 284 A HN 0.247 nan 8.150 nan 0.000 0.445 285 V N -0.083 119.820 119.914 -0.018 0.000 2.343 285 V HA -0.251 3.869 4.120 0.000 0.000 0.247 285 V C 2.644 178.731 176.094 -0.013 0.000 1.051 285 V CA 2.193 64.484 62.300 -0.015 0.000 1.036 285 V CB -0.768 31.045 31.823 -0.017 0.000 0.654 285 V HN 0.516 nan 8.190 nan 0.000 0.451 286 R N -0.163 120.329 120.500 -0.014 0.000 2.115 286 R HA -0.148 4.192 4.340 0.000 0.000 0.230 286 R C 2.401 178.695 176.300 -0.010 0.000 1.111 286 R CA 1.362 57.455 56.100 -0.012 0.000 0.976 286 R CB -0.262 30.030 30.300 -0.013 0.000 0.870 286 R HN 0.501 nan 8.270 nan 0.000 0.445 287 K N 0.452 120.845 120.400 -0.011 0.000 1.984 287 K HA -0.131 4.189 4.320 0.000 0.000 0.209 287 K C 2.228 178.823 176.600 -0.008 0.000 1.046 287 K CA 1.783 58.064 56.287 -0.009 0.000 0.934 287 K CB -0.243 32.251 32.500 -0.010 0.000 0.717 287 K HN -0.032 nan 8.250 nan 0.000 0.438 288 S N 0.480 116.175 115.700 -0.008 0.000 2.374 288 S HA -0.166 4.304 4.470 0.000 0.000 0.227 288 S C 1.958 176.555 174.600 -0.005 0.000 1.037 288 S CA 1.471 59.667 58.200 -0.006 0.000 1.024 288 S CB -0.215 62.981 63.200 -0.007 0.000 0.861 288 S HN 0.371 nan 8.310 nan 0.000 0.456 289 R N 0.039 120.535 120.500 -0.006 0.000 2.189 289 R HA -0.001 4.339 4.340 0.000 0.000 0.223 289 R C 1.936 178.233 176.300 -0.004 0.000 1.092 289 R CA 1.368 57.465 56.100 -0.004 0.000 0.989 289 R CB -0.287 30.010 30.300 -0.005 0.000 0.876 289 R HN 0.493 nan 8.270 nan 0.000 0.457 290 D N 0.610 121.007 120.400 -0.005 0.000 2.183 290 D HA -0.108 4.532 4.640 0.000 0.000 0.205 290 D C 1.827 178.124 176.300 -0.004 0.000 0.962 290 D CA 0.909 54.906 54.000 -0.005 0.000 0.849 290 D CB 0.241 41.037 40.800 -0.006 0.000 0.978 290 D HN 0.004 nan 8.370 nan 0.000 0.488 291 K N 0.141 120.539 120.400 -0.004 0.000 2.032 291 K HA -0.143 4.177 4.320 0.000 0.000 0.209 291 K C 2.004 178.604 176.600 -0.001 0.000 1.048 291 K CA 1.414 57.700 56.287 -0.002 0.000 0.927 291 K CB -0.224 32.274 32.500 -0.003 0.000 0.712 291 K HN 0.102 nan 8.250 nan 0.000 0.441 292 A N 1.264 124.084 122.820 -0.001 0.000 1.972 292 A HA -0.195 4.125 4.320 0.000 0.000 0.219 292 A C 2.030 179.615 177.584 0.002 0.000 1.169 292 A CA 1.859 53.897 52.037 0.001 0.000 0.635 292 A CB -0.447 18.553 19.000 0.000 0.000 0.810 292 A HN 0.436 nan 8.150 nan 0.000 0.446 293 K N -1.350 119.050 120.400 0.000 0.000 2.155 293 K HA -0.048 4.272 4.320 0.000 0.000 0.203 293 K C 1.899 178.500 176.600 0.002 0.000 1.052 293 K CA 1.167 57.454 56.287 0.001 0.000 0.948 293 K CB -0.139 32.360 32.500 -0.001 0.000 0.728 293 K HN 0.312 nan 8.250 nan 0.000 0.448 294 M N 0.376 119.976 119.600 0.000 0.000 2.123 294 M HA -0.069 4.411 4.480 0.000 0.000 0.263 294 M C 2.173 178.477 176.300 0.007 0.000 1.069 294 M CA 1.411 56.712 55.300 0.000 0.000 1.133 294 M CB -0.977 31.621 32.600 -0.003 0.000 1.356 294 M HN 0.166 nan 8.290 nan 0.000 0.415 295 R N 0.597 121.101 120.500 0.008 0.000 2.103 295 R HA -0.200 4.140 4.340 0.000 0.000 0.242 295 R C 1.773 178.082 176.300 0.016 0.000 1.142 295 R CA 1.801 57.908 56.100 0.012 0.000 0.960 295 R CB -0.091 30.214 30.300 0.009 0.000 0.858 295 R HN 0.381 nan 8.270 nan 0.000 0.439 296 N N 0.538 119.246 118.700 0.013 0.000 2.142 296 N HA -0.137 4.603 4.740 0.000 0.000 0.186 296 N C 1.834 177.357 175.510 0.022 0.000 1.023 296 N CA 1.062 54.120 53.050 0.015 0.000 0.852 296 N CB -0.254 38.239 38.487 0.010 0.000 0.998 296 N HN 0.256 nan 8.380 nan 0.000 0.424 297 L N 0.780 122.015 121.223 0.020 0.000 2.046 297 L HA -0.171 4.169 4.340 0.000 0.000 0.208 297 L C 2.445 179.347 176.870 0.054 0.000 1.077 297 L CA 1.158 56.014 54.840 0.027 0.000 0.747 297 L CB -0.335 41.729 42.059 0.009 0.000 0.896 297 L HN 0.141 nan 8.230 nan 0.000 0.432 298 E N 0.171 120.402 120.200 0.051 0.000 2.031 298 E HA -0.207 4.143 4.350 0.000 0.000 0.193 298 E C 1.972 178.629 176.600 0.096 0.000 0.994 298 E CA 2.274 58.727 56.400 0.088 0.000 0.800 298 E CB -0.366 29.369 29.700 0.059 0.000 0.752 298 E HN 0.225 nan 8.360 nan 0.000 0.447 299 T N 0.880 115.466 114.554 0.052 0.000 2.685 299 T HA -0.242 4.108 4.350 0.000 0.000 0.268 299 T C 1.800 176.519 174.700 0.033 0.000 1.034 299 T CA 1.896 64.016 62.100 0.033 0.000 1.149 299 T CB -0.302 68.578 68.868 0.020 0.000 0.860 299 T HN 0.338 nan 8.240 nan 0.000 0.449 300 Q N -0.562 119.266 119.800 0.047 0.000 2.167 300 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 300 Q C 2.224 178.263 176.000 0.065 0.000 0.970 300 Q CA 1.078 56.908 55.803 0.044 0.000 0.855 300 Q CB -0.232 28.533 28.738 0.044 0.000 0.911 300 Q HN 0.712 nan 8.270 nan 0.000 0.438 301 H N 1.175 120.244 119.070 -0.001 0.000 2.357 301 H HA -0.075 4.481 4.556 0.000 0.000 0.301 301 H C 2.010 177.337 175.328 -0.001 0.000 1.082 301 H CA 1.324 57.371 56.048 -0.001 0.000 1.342 301 H CB 0.299 30.060 29.762 -0.001 0.000 1.389 301 H HN 0.045 nan 8.280 nan 0.000 0.511 302 K N 0.440 120.767 120.400 -0.122 0.000 2.152 302 K HA -0.092 4.228 4.320 0.000 0.000 0.206 302 K C 2.132 178.652 176.600 -0.134 0.000 1.048 302 K CA 1.197 57.389 56.287 -0.160 0.000 0.933 302 K CB 0.103 32.576 32.500 -0.044 0.000 0.721 302 K HN 0.114 nan 8.250 nan 0.000 0.447 303 V N 1.139 121.004 119.914 -0.081 0.000 2.548 303 V HA -0.188 3.932 4.120 0.000 0.000 0.249 303 V C 2.091 178.143 176.094 -0.071 0.000 1.055 303 V CA 1.275 63.541 62.300 -0.057 0.000 1.065 303 V CB -0.204 31.604 31.823 -0.025 0.000 0.681 303 V HN 0.321 nan 8.190 nan 0.000 0.462 304 L N -0.444 120.725 121.223 -0.091 0.000 2.056 304 L HA -0.167 4.173 4.340 0.000 0.000 0.207 304 L C 2.573 179.378 176.870 -0.109 0.000 1.078 304 L CA 1.654 56.448 54.840 -0.076 0.000 0.749 304 L CB -0.503 41.531 42.059 -0.042 0.000 0.901 304 L HN 0.391 nan 8.230 nan 0.000 0.433 305 E N -0.005 120.075 120.200 -0.199 0.000 2.072 305 E HA -0.175 4.175 4.350 0.000 0.000 0.190 305 E C 2.355 178.896 176.600 -0.097 0.000 0.982 305 E CA 0.883 57.184 56.400 -0.165 0.000 0.803 305 E CB -0.074 29.478 29.700 -0.247 0.000 0.755 305 E HN 0.462 nan 8.360 nan 0.000 0.453 306 L N 0.852 122.021 121.223 -0.091 0.000 2.083 306 L HA -0.150 4.190 4.340 0.000 0.000 0.209 306 L C 2.507 179.352 176.870 -0.042 0.000 1.083 306 L CA 1.124 55.930 54.840 -0.056 0.000 0.752 306 L CB -0.453 41.577 42.059 -0.048 0.000 0.899 306 L HN 0.154 nan 8.230 nan 0.000 0.433 307 T N -0.327 114.201 114.554 -0.043 0.000 2.821 307 T HA -0.123 4.227 4.350 0.000 0.000 0.267 307 T C 1.961 176.646 174.700 -0.025 0.000 1.046 307 T CA 1.215 63.298 62.100 -0.029 0.000 1.139 307 T CB -0.122 68.731 68.868 -0.026 0.000 0.871 307 T HN 0.444 nan 8.240 nan 0.000 0.454 308 A N 1.495 124.297 122.820 -0.030 0.000 1.872 308 A HA -0.014 4.306 4.320 0.000 0.000 0.214 308 A C 2.197 179.770 177.584 -0.019 0.000 1.187 308 A CA 1.613 53.637 52.037 -0.021 0.000 0.614 308 A CB -0.554 18.433 19.000 -0.022 0.000 0.826 308 A HN 0.418 nan 8.150 nan 0.000 0.442 309 E N 0.842 121.028 120.200 -0.024 0.000 2.209 309 E HA -0.193 4.157 4.350 0.000 0.000 0.196 309 E C 1.827 178.418 176.600 -0.016 0.000 0.993 309 E CA 1.494 57.883 56.400 -0.019 0.000 0.819 309 E CB -0.362 29.324 29.700 -0.023 0.000 0.745 309 E HN 0.652 nan 8.360 nan 0.000 0.477 310 N N 0.308 118.998 118.700 -0.017 0.000 2.135 310 N HA -0.144 4.596 4.740 0.000 0.000 0.186 310 N C 1.438 176.941 175.510 -0.010 0.000 1.027 310 N CA 1.303 54.345 53.050 -0.013 0.000 0.849 310 N CB 0.009 38.487 38.487 -0.015 0.000 1.002 310 N HN 0.289 nan 8.380 nan 0.000 0.425 311 E N 0.407 120.601 120.200 -0.010 0.000 2.204 311 E HA -0.145 4.205 4.350 0.000 0.000 0.194 311 E C 2.111 178.707 176.600 -0.007 0.000 0.989 311 E CA 0.450 56.846 56.400 -0.008 0.000 0.824 311 E CB 0.024 29.720 29.700 -0.007 0.000 0.756 311 E HN 0.319 nan 8.360 nan 0.000 0.477 312 R N 0.900 121.396 120.500 -0.007 0.000 2.062 312 R HA -0.078 4.262 4.340 0.000 0.000 0.229 312 R C 2.310 178.607 176.300 -0.005 0.000 1.128 312 R CA 0.832 56.929 56.100 -0.006 0.000 0.960 312 R CB -0.098 30.198 30.300 -0.007 0.000 0.855 312 R HN 0.148 nan 8.270 nan 0.000 0.432 313 L N 0.649 121.868 121.223 -0.006 0.000 2.083 313 L HA -0.173 4.167 4.340 0.000 0.000 0.209 313 L C 2.636 179.504 176.870 -0.004 0.000 1.083 313 L CA 1.090 55.926 54.840 -0.005 0.000 0.752 313 L CB -0.396 41.659 42.059 -0.006 0.000 0.899 313 L HN 0.270 nan 8.230 nan 0.000 0.433 314 Q N 0.834 120.632 119.800 -0.005 0.000 2.167 314 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 314 Q C 2.062 178.060 176.000 -0.003 0.000 0.970 314 Q CA 1.647 57.448 55.803 -0.004 0.000 0.855 314 Q CB -0.073 28.663 28.738 -0.004 0.000 0.911 314 Q HN 0.286 nan 8.270 nan 0.000 0.438 315 K N -0.474 119.924 120.400 -0.003 0.000 2.103 315 K HA -0.149 4.171 4.320 0.000 0.000 0.204 315 K C 1.869 178.467 176.600 -0.003 0.000 1.052 315 K CA 1.233 57.519 56.287 -0.003 0.000 0.945 315 K CB -0.015 32.483 32.500 -0.003 0.000 0.722 315 K HN -0.039 nan 8.250 nan 0.000 0.443 316 K N 0.575 120.974 120.400 -0.003 0.000 2.097 316 K HA -0.055 4.265 4.320 0.000 0.000 0.205 316 K C 1.708 178.307 176.600 -0.002 0.000 1.050 316 K CA 1.205 57.490 56.287 -0.002 0.000 0.938 316 K CB -0.375 32.124 32.500 -0.003 0.000 0.718 316 K HN -0.008 nan 8.250 nan 0.000 0.442 317 V N 1.410 121.323 119.914 -0.002 0.000 2.343 317 V HA -0.231 3.889 4.120 0.000 0.000 0.247 317 V C 1.975 178.069 176.094 -0.000 0.000 1.051 317 V CA 2.149 64.449 62.300 -0.001 0.000 1.036 317 V CB -0.424 31.398 31.823 -0.001 0.000 0.654 317 V HN 0.421 nan 8.190 nan 0.000 0.451 318 E N -0.392 119.807 120.200 -0.001 0.000 2.110 318 E HA -0.303 4.047 4.350 0.000 0.000 0.193 318 E C 2.231 178.830 176.600 -0.001 0.000 0.988 318 E CA 1.399 57.799 56.400 -0.001 0.000 0.804 318 E CB -0.135 29.564 29.700 -0.001 0.000 0.745 318 E HN 0.681 nan 8.360 nan 0.000 0.458 319 Q N 0.970 120.769 119.800 -0.002 0.000 2.046 319 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 319 Q C 2.236 178.234 176.000 -0.003 0.000 0.975 319 Q CA 1.045 56.847 55.803 -0.003 0.000 0.836 319 Q CB -0.009 28.727 28.738 -0.003 0.000 0.896 319 Q HN 0.283 nan 8.270 nan 0.000 0.428 320 L N 0.297 121.519 121.223 -0.002 0.000 2.083 320 L HA -0.154 4.186 4.340 0.000 0.000 0.209 320 L C 2.534 179.404 176.870 0.000 0.000 1.083 320 L CA 1.089 55.928 54.840 -0.001 0.000 0.752 320 L CB -0.301 41.759 42.059 0.000 0.000 0.899 320 L HN 0.207 nan 8.230 nan 0.000 0.433 321 S N -0.616 115.085 115.700 0.001 0.000 2.368 321 S HA -0.158 4.312 4.470 0.000 0.000 0.224 321 S C 2.055 176.656 174.600 0.001 0.000 1.029 321 S CA 0.974 59.175 58.200 0.003 0.000 0.988 321 S CB -0.187 63.015 63.200 0.003 0.000 0.838 321 S HN 0.311 nan 8.310 nan 0.000 0.462 322 R N 1.151 121.650 120.500 -0.001 0.000 2.096 322 R HA -0.063 4.277 4.340 0.000 0.000 0.235 322 R C 2.179 178.474 176.300 -0.007 0.000 1.127 322 R CA 1.344 57.441 56.100 -0.004 0.000 0.968 322 R CB -0.080 30.217 30.300 -0.004 0.000 0.861 322 R HN 0.460 nan 8.270 nan 0.000 0.440 323 E N 0.145 120.340 120.200 -0.008 0.000 2.047 323 E HA -0.197 4.153 4.350 0.000 0.000 0.191 323 E C 2.036 178.628 176.600 -0.014 0.000 0.987 323 E CA 1.264 57.657 56.400 -0.012 0.000 0.799 323 E CB -0.070 29.624 29.700 -0.010 0.000 0.752 323 E HN 0.318 nan 8.360 nan 0.000 0.449 324 L N 0.569 121.789 121.223 -0.006 0.000 2.042 324 L HA -0.218 4.122 4.340 0.000 0.000 0.210 324 L C 2.688 179.557 176.870 -0.002 0.000 1.076 324 L CA 1.033 55.873 54.840 0.000 0.000 0.749 324 L CB -0.376 41.690 42.059 0.012 0.000 0.893 324 L HN 0.140 nan 8.230 nan 0.000 0.432 325 S N -1.111 114.588 115.700 -0.001 0.000 2.383 325 S HA -0.178 4.292 4.470 0.000 0.000 0.227 325 S C 1.978 176.568 174.600 -0.018 0.000 1.026 325 S CA 1.871 60.071 58.200 -0.000 0.000 0.981 325 S CB -0.159 63.043 63.200 0.003 0.000 0.818 325 S HN 0.420 nan 8.310 nan 0.000 0.472 326 T N 3.136 117.674 114.554 -0.026 0.000 2.708 326 T HA -0.000 4.350 4.350 0.000 0.000 0.266 326 T C 1.720 176.377 174.700 -0.073 0.000 1.037 326 T CA 1.501 63.576 62.100 -0.040 0.000 1.146 326 T CB -0.423 68.424 68.868 -0.036 0.000 0.865 326 T HN 0.312 nan 8.240 nan 0.000 0.435 327 L N 0.506 121.680 121.223 -0.081 0.000 1.970 327 L HA -0.122 4.218 4.340 0.000 0.000 0.212 327 L C 2.793 179.521 176.870 -0.236 0.000 1.071 327 L CA 1.636 56.390 54.840 -0.144 0.000 0.751 327 L CB -0.617 41.376 42.059 -0.110 0.000 0.889 327 L HN 0.177 nan 8.230 nan 0.000 0.432 328 R N 0.072 120.489 120.500 -0.137 0.000 2.303 328 R HA -0.132 4.208 4.340 0.000 0.000 0.225 328 R C 1.714 177.970 176.300 -0.074 0.000 1.114 328 R CA 0.692 56.741 56.100 -0.085 0.000 1.007 328 R CB -0.413 29.960 30.300 0.121 0.000 0.861 328 R HN 0.421 nan 8.270 nan 0.000 0.471 329 N N 0.598 119.245 118.700 -0.089 0.000 2.512 329 N HA -0.053 4.687 4.740 0.000 0.000 0.183 329 N C 1.246 176.707 175.510 -0.081 0.000 1.073 329 N CA 0.753 53.775 53.050 -0.048 0.000 0.911 329 N CB 0.140 38.604 38.487 -0.038 0.000 0.964 329 N HN 0.282 nan 8.380 nan 0.000 0.447 330 L N -1.048 120.048 121.223 -0.211 0.000 2.554 330 L HA 0.098 4.438 4.340 0.000 0.000 0.226 330 L C 1.022 177.797 176.870 -0.159 0.000 1.137 330 L CA 0.314 55.023 54.840 -0.219 0.000 0.863 330 L CB -0.261 41.608 42.059 -0.316 0.000 0.985 330 L HN 0.074 nan 8.230 nan 0.000 0.451 331 F N -0.071 119.879 119.950 -0.000 0.000 2.776 331 F HA 0.100 4.627 4.527 0.000 0.000 0.300 331 F C 1.164 176.963 175.800 -0.000 0.000 1.116 331 F CA -0.209 57.791 58.000 -0.000 0.000 1.375 331 F CB 0.345 39.344 39.000 -0.000 0.000 1.109 331 F HN -0.108 nan 8.300 nan 0.000 0.585 332 K N 1.854 122.345 120.400 0.152 0.000 2.234 332 K HA 0.274 4.594 4.320 0.000 0.000 0.282 332 K C -0.408 176.230 176.600 0.064 0.000 1.039 332 K CA -0.284 56.059 56.287 0.093 0.000 0.928 332 K CB 1.196 33.732 32.500 0.060 0.000 1.039 332 K HN 0.177 nan 8.250 nan 0.000 0.470 333 Q N 2.433 122.266 119.800 0.054 0.000 2.633 333 Q HA 0.791 5.131 4.340 0.000 0.000 0.292 333 Q C -0.610 175.406 176.000 0.026 0.000 1.089 333 Q CA -1.137 54.689 55.803 0.039 0.000 0.811 333 Q CB 1.523 30.287 28.738 0.043 0.000 1.472 333 Q HN 0.537 nan 8.270 nan 0.000 0.464 334 L N 0.000 121.235 121.223 0.020 0.000 0.000 334 L HA 0.000 4.340 4.340 0.000 0.000 0.000 334 L CA 0.000 54.849 54.840 0.015 0.000 0.000 334 L CB 0.000 42.066 42.059 0.012 0.000 0.000 334 L HN 0.000 nan 8.230 nan 0.000 0.000