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 3m0a_1_C DATA FIRST_RESID 267 DATA SEQUENCE ELLQRCESLE KKTATFENIV CVLNREVERV AMTAEACSRQ HRLDQDKIEA DATA SEQUENCE LSSKVQQLER SI 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 E HA 0.000 nan 4.350 nan 0.000 0.291 267 E C 0.000 176.600 176.600 0.001 0.000 1.382 267 E CA 0.000 56.400 56.400 0.000 0.000 0.976 267 E CB 0.000 29.701 29.700 0.001 0.000 0.812 268 L N 2.033 123.257 121.223 0.001 0.000 2.109 268 L HA 0.231 4.571 4.340 0.000 0.000 0.207 268 L C 2.935 179.806 176.870 0.001 0.000 1.086 268 L CA 2.157 56.998 54.840 0.002 0.000 0.760 268 L CB -0.418 41.642 42.059 0.002 0.000 0.910 268 L HN 0.561 nan 8.230 nan 0.000 0.437 269 L N -1.631 119.592 121.223 -0.000 0.000 2.270 269 L HA -0.206 4.134 4.340 0.000 0.000 0.217 269 L C 2.325 179.194 176.870 -0.002 0.000 1.107 269 L CA 2.969 57.808 54.840 -0.001 0.000 0.772 269 L CB -2.337 39.721 42.059 -0.002 0.000 0.902 269 L HN 0.613 nan 8.230 nan 0.000 0.439 270 Q N -1.924 117.875 119.800 -0.002 0.000 2.342 270 Q HA 0.134 4.474 4.340 0.000 0.000 0.261 270 Q C 2.341 178.339 176.000 -0.003 0.000 0.841 270 Q CA 0.477 56.278 55.803 -0.004 0.000 0.969 270 Q CB -0.238 28.498 28.738 -0.003 0.000 1.136 270 Q HN 0.759 nan 8.270 nan 0.000 0.528 271 R N -0.395 120.104 120.500 -0.000 0.000 2.148 271 R HA 0.001 4.341 4.340 0.000 0.000 0.227 271 R C 2.407 178.708 176.300 0.002 0.000 1.103 271 R CA 1.524 57.626 56.100 0.002 0.000 0.983 271 R CB -0.392 29.911 30.300 0.005 0.000 0.874 271 R HN 0.691 nan 8.270 nan 0.000 0.451 272 C N 0.181 119.482 119.300 0.000 0.000 2.524 272 C HA 0.130 4.590 4.460 0.000 0.000 0.284 272 C C 2.844 177.831 174.990 -0.004 0.000 1.346 272 C CA 1.096 60.114 59.018 0.001 0.000 1.739 272 C CB -0.189 27.552 27.740 0.001 0.000 2.119 272 C HN 0.591 nan 8.230 nan 0.000 0.501 273 E N 0.226 120.421 120.200 -0.007 0.000 2.204 273 E HA -0.165 4.185 4.350 0.000 0.000 0.195 273 E C 2.096 178.684 176.600 -0.020 0.000 0.990 273 E CA 1.619 58.011 56.400 -0.013 0.000 0.821 273 E CB -1.123 28.570 29.700 -0.012 0.000 0.750 273 E HN 0.721 nan 8.360 nan 0.000 0.477 274 S N -0.334 115.356 115.700 -0.017 0.000 2.348 274 S HA -0.075 4.395 4.470 0.000 0.000 0.221 274 S C 2.140 176.723 174.600 -0.028 0.000 1.033 274 S CA 1.179 59.366 58.200 -0.022 0.000 1.010 274 S CB -0.398 62.795 63.200 -0.011 0.000 0.891 274 S HN 0.557 nan 8.310 nan 0.000 0.442 275 L N 0.927 122.144 121.223 -0.010 0.000 2.021 275 L HA -0.207 4.133 4.340 0.000 0.000 0.215 275 L C 2.614 179.474 176.870 -0.017 0.000 1.074 275 L CA 1.921 56.761 54.840 -0.000 0.000 0.760 275 L CB -0.822 41.246 42.059 0.015 0.000 0.889 275 L HN 0.391 nan 8.230 nan 0.000 0.433 276 E N 0.094 120.282 120.200 -0.021 0.000 2.097 276 E HA -0.249 4.101 4.350 0.000 0.000 0.196 276 E C 2.255 178.819 176.600 -0.060 0.000 1.000 276 E CA 1.560 57.942 56.400 -0.030 0.000 0.804 276 E CB 0.079 29.765 29.700 -0.024 0.000 0.740 276 E HN 0.372 nan 8.360 nan 0.000 0.454 277 K N -0.383 119.970 120.400 -0.079 0.000 2.076 277 K HA -0.071 4.249 4.320 0.000 0.000 0.204 277 K C 2.489 178.964 176.600 -0.208 0.000 1.051 277 K CA 1.406 57.625 56.287 -0.113 0.000 0.949 277 K CB -0.019 32.425 32.500 -0.092 0.000 0.726 277 K HN -0.011 nan 8.250 nan 0.000 0.443 278 K N 0.911 121.166 120.400 -0.242 0.000 2.025 278 K HA -0.089 4.231 4.320 0.000 0.000 0.207 278 K C 2.131 178.261 176.600 -0.783 0.000 1.049 278 K CA 2.007 58.006 56.287 -0.480 0.000 0.933 278 K CB -1.444 30.912 32.500 -0.240 0.000 0.714 278 K HN 0.112 nan 8.250 nan 0.000 0.438 279 T N 0.508 114.878 114.554 -0.306 0.000 2.652 279 T HA -0.069 4.281 4.350 0.000 0.000 0.267 279 T C 2.335 176.972 174.700 -0.104 0.000 1.039 279 T CA 1.880 63.928 62.100 -0.086 0.000 1.153 279 T CB -0.586 68.296 68.868 0.024 0.000 0.863 279 T HN 0.657 nan 8.240 nan 0.000 0.428 280 A N 1.002 123.751 122.820 -0.118 0.000 1.908 280 A HA -0.163 4.157 4.320 0.000 0.000 0.218 280 A C 2.546 180.068 177.584 -0.103 0.000 1.181 280 A CA 2.315 54.305 52.037 -0.078 0.000 0.627 280 A CB -1.301 17.657 19.000 -0.070 0.000 0.818 280 A HN 0.512 nan 8.150 nan 0.000 0.445 281 T N -0.065 114.353 114.554 -0.226 0.000 2.652 281 T HA -0.138 4.212 4.350 0.000 0.000 0.267 281 T C 1.540 176.182 174.700 -0.096 0.000 1.039 281 T CA 1.738 63.707 62.100 -0.218 0.000 1.153 281 T CB -0.486 68.181 68.868 -0.335 0.000 0.863 281 T HN 0.405 nan 8.240 nan 0.000 0.428 282 F N 2.081 122.031 119.950 -0.000 0.000 2.095 282 F HA -0.024 4.503 4.527 0.000 0.000 0.298 282 F C 3.096 178.896 175.800 -0.000 0.000 1.104 282 F CA 0.895 58.895 58.000 -0.000 0.000 1.232 282 F CB -1.576 37.424 39.000 -0.000 0.000 0.987 282 F HN 0.320 nan 8.300 nan 0.000 0.475 283 E N 0.641 120.945 120.200 0.174 0.000 2.085 283 E HA -0.269 4.082 4.350 0.000 0.000 0.194 283 E C 1.822 178.463 176.600 0.068 0.000 0.994 283 E CA 1.812 58.272 56.400 0.100 0.000 0.801 283 E CB -1.610 28.127 29.700 0.062 0.000 0.743 283 E HN 0.653 nan 8.360 nan 0.000 0.453 284 N N -0.271 118.456 118.700 0.045 0.000 2.120 284 N HA -0.023 4.717 4.740 0.000 0.000 0.188 284 N C 1.928 177.464 175.510 0.044 0.000 1.024 284 N CA 1.472 54.540 53.050 0.030 0.000 0.852 284 N CB -0.169 38.322 38.487 0.007 0.000 1.003 284 N HN 0.454 nan 8.380 nan 0.000 0.424 285 I N -0.062 120.551 120.570 0.072 0.000 2.252 285 I HA -0.191 3.979 4.170 0.000 0.000 0.245 285 I C 1.776 177.930 176.117 0.061 0.000 1.102 285 I CA 0.767 62.111 61.300 0.073 0.000 1.385 285 I CB -0.081 37.987 38.000 0.114 0.000 1.064 285 I HN 0.019 nan 8.210 nan 0.000 0.414 286 V N 0.293 120.249 119.914 0.071 0.000 2.626 286 V HA -0.295 3.825 4.120 0.000 0.000 0.252 286 V C 2.569 178.682 176.094 0.033 0.000 1.067 286 V CA 1.685 64.013 62.300 0.046 0.000 1.081 286 V CB -0.371 31.481 31.823 0.048 0.000 0.686 286 V HN 0.708 nan 8.190 nan 0.000 0.468 287 C N -0.331 118.989 119.300 0.034 0.000 2.425 287 C HA -0.091 4.369 4.460 0.000 0.000 0.277 287 C C 2.607 177.609 174.990 0.019 0.000 1.280 287 C CA 1.159 60.192 59.018 0.024 0.000 1.744 287 C CB -0.872 26.882 27.740 0.023 0.000 1.989 287 C HN 0.393 nan 8.230 nan 0.000 0.491 288 V N 1.229 121.156 119.914 0.022 0.000 2.427 288 V HA -0.150 3.970 4.120 0.000 0.000 0.248 288 V C 2.523 178.627 176.094 0.016 0.000 1.051 288 V CA 2.144 64.454 62.300 0.017 0.000 1.048 288 V CB -0.644 31.190 31.823 0.019 0.000 0.666 288 V HN 0.596 nan 8.190 nan 0.000 0.456 289 L N 0.243 121.477 121.223 0.018 0.000 2.072 289 L HA -0.125 4.215 4.340 0.000 0.000 0.205 289 L C 2.544 179.420 176.870 0.010 0.000 1.079 289 L CA 1.463 56.310 54.840 0.013 0.000 0.752 289 L CB -0.810 41.257 42.059 0.013 0.000 0.906 289 L HN 0.358 nan 8.230 nan 0.000 0.436 290 N N 0.711 119.418 118.700 0.011 0.000 2.091 290 N HA -0.233 4.507 4.740 0.000 0.000 0.193 290 N C 1.975 177.490 175.510 0.008 0.000 1.021 290 N CA 1.641 54.696 53.050 0.009 0.000 0.862 290 N CB -0.025 38.468 38.487 0.010 0.000 1.018 290 N HN 0.207 nan 8.380 nan 0.000 0.429 291 R N 0.406 120.911 120.500 0.009 0.000 2.066 291 R HA -0.083 4.257 4.340 0.000 0.000 0.232 291 R C 2.092 178.396 176.300 0.006 0.000 1.131 291 R CA 1.135 57.240 56.100 0.007 0.000 0.955 291 R CB -0.373 29.932 30.300 0.008 0.000 0.851 291 R HN 0.486 nan 8.270 nan 0.000 0.432 292 E N 0.638 120.842 120.200 0.007 0.000 2.049 292 E HA -0.193 4.157 4.350 0.000 0.000 0.198 292 E C 2.003 178.605 176.600 0.004 0.000 1.007 292 E CA 2.145 58.549 56.400 0.006 0.000 0.809 292 E CB -0.017 29.687 29.700 0.006 0.000 0.749 292 E HN 0.219 nan 8.360 nan 0.000 0.450 293 V N -0.232 119.685 119.914 0.004 0.000 2.392 293 V HA -0.214 3.906 4.120 0.000 0.000 0.249 293 V C 1.858 177.953 176.094 0.003 0.000 1.059 293 V CA 2.036 64.338 62.300 0.003 0.000 1.051 293 V CB -0.618 31.206 31.823 0.002 0.000 0.658 293 V HN 0.162 nan 8.190 nan 0.000 0.455 294 E N 0.520 120.723 120.200 0.004 0.000 2.208 294 E HA -0.060 4.290 4.350 0.000 0.000 0.193 294 E C 2.349 178.951 176.600 0.004 0.000 0.988 294 E CA 0.912 57.314 56.400 0.004 0.000 0.828 294 E CB -0.344 29.358 29.700 0.004 0.000 0.763 294 E HN 0.674 nan 8.360 nan 0.000 0.478 295 R N 0.431 120.933 120.500 0.004 0.000 2.066 295 R HA -0.060 4.280 4.340 0.000 0.000 0.232 295 R C 2.460 178.762 176.300 0.003 0.000 1.131 295 R CA 1.213 57.315 56.100 0.004 0.000 0.955 295 R CB -0.461 29.841 30.300 0.004 0.000 0.851 295 R HN 0.018 nan 8.270 nan 0.000 0.432 296 V N 1.271 121.186 119.914 0.003 0.000 2.332 296 V HA -0.278 3.842 4.120 0.000 0.000 0.248 296 V C 2.495 178.590 176.094 0.002 0.000 1.055 296 V CA 1.990 64.291 62.300 0.002 0.000 1.038 296 V CB -0.837 30.986 31.823 0.001 0.000 0.651 296 V HN 0.423 nan 8.190 nan 0.000 0.450 297 A N -0.833 121.988 122.820 0.002 0.000 1.940 297 A HA -0.277 4.043 4.320 0.000 0.000 0.219 297 A C 2.256 179.842 177.584 0.003 0.000 1.176 297 A CA 2.382 54.420 52.037 0.002 0.000 0.631 297 A CB -0.510 18.491 19.000 0.002 0.000 0.814 297 A HN 0.514 nan 8.150 nan 0.000 0.446 298 M N -1.207 118.396 119.600 0.004 0.000 2.175 298 M HA -0.116 4.364 4.480 0.000 0.000 0.264 298 M C 2.253 178.557 176.300 0.006 0.000 1.063 298 M CA 1.782 57.085 55.300 0.005 0.000 1.119 298 M CB -0.423 32.180 32.600 0.005 0.000 1.377 298 M HN 0.479 nan 8.290 nan 0.000 0.415 299 T N 0.725 115.281 114.554 0.005 0.000 2.622 299 T HA -0.145 4.205 4.350 0.000 0.000 0.266 299 T C 1.806 176.509 174.700 0.005 0.000 1.047 299 T CA 1.747 63.850 62.100 0.005 0.000 1.159 299 T CB -0.388 68.482 68.868 0.003 0.000 0.863 299 T HN 0.505 nan 8.240 nan 0.000 0.422 300 A N 1.261 124.083 122.820 0.003 0.000 1.908 300 A HA -0.065 4.255 4.320 0.000 0.000 0.218 300 A C 2.444 180.031 177.584 0.005 0.000 1.181 300 A CA 2.400 54.437 52.037 0.001 0.000 0.627 300 A CB -1.234 17.765 19.000 -0.002 0.000 0.818 300 A HN 0.633 nan 8.150 nan 0.000 0.445 301 E N -0.368 119.836 120.200 0.007 0.000 2.017 301 E HA 0.014 4.364 4.350 0.000 0.000 0.193 301 E C 2.411 179.020 176.600 0.016 0.000 0.997 301 E CA 2.107 58.514 56.400 0.011 0.000 0.804 301 E CB -1.366 28.340 29.700 0.009 0.000 0.757 301 E HN 1.123 nan 8.360 nan 0.000 0.448 302 A N 0.087 122.915 122.820 0.013 0.000 1.927 302 A HA -0.207 4.113 4.320 0.000 0.000 0.220 302 A C 2.669 180.266 177.584 0.022 0.000 1.185 302 A CA 2.302 54.348 52.037 0.016 0.000 0.639 302 A CB -1.372 17.635 19.000 0.012 0.000 0.820 302 A HN 0.978 nan 8.150 nan 0.000 0.451 303 C N -1.583 117.730 119.300 0.021 0.000 2.467 303 C HA 0.095 4.555 4.460 0.000 0.000 0.279 303 C C 3.031 178.047 174.990 0.043 0.000 1.347 303 C CA 1.315 60.350 59.018 0.028 0.000 1.748 303 C CB -1.017 26.732 27.740 0.015 0.000 1.977 303 C HN 0.583 nan 8.230 nan 0.000 0.501 304 S N -0.010 115.710 115.700 0.034 0.000 2.368 304 S HA -0.040 4.430 4.470 0.000 0.000 0.224 304 S C 2.164 176.822 174.600 0.096 0.000 1.029 304 S CA 1.090 59.318 58.200 0.046 0.000 0.988 304 S CB -0.377 62.837 63.200 0.023 0.000 0.838 304 S HN 0.739 nan 8.310 nan 0.000 0.462 305 R N 0.195 120.733 120.500 0.064 0.000 2.240 305 R HA 0.062 4.402 4.340 0.000 0.000 0.203 305 R C 2.787 179.115 176.300 0.046 0.000 1.011 305 R CA 0.960 57.093 56.100 0.055 0.000 1.007 305 R CB -0.432 29.887 30.300 0.032 0.000 0.911 305 R HN 0.616 nan 8.270 nan 0.000 0.468 306 Q N 0.757 120.589 119.800 0.053 0.000 2.020 306 Q HA -0.201 4.139 4.340 0.000 0.000 0.198 306 Q C 1.755 177.783 176.000 0.046 0.000 0.974 306 Q CA 1.934 57.761 55.803 0.040 0.000 0.829 306 Q CB -1.147 27.614 28.738 0.037 0.000 0.894 306 Q HN 0.682 nan 8.270 nan 0.000 0.433 307 H N 0.335 119.405 119.070 0.000 0.000 2.437 307 H HA -0.189 4.367 4.556 -0.000 0.000 0.296 307 H C 2.178 177.506 175.328 0.000 0.000 1.121 307 H CA 3.795 59.843 56.048 0.000 0.000 1.255 307 H CB -0.290 29.472 29.762 0.000 0.000 1.366 307 H HN 0.621 nan 8.280 nan 0.000 0.512 308 R N 0.349 120.742 120.500 -0.178 0.000 2.113 308 R HA -0.161 4.179 4.340 0.000 0.000 0.244 308 R C 3.024 179.201 176.300 -0.204 0.000 1.142 308 R CA 2.754 58.732 56.100 -0.203 0.000 0.953 308 R CB -1.896 28.378 30.300 -0.043 0.000 0.860 308 R HN 0.544 nan 8.270 nan 0.000 0.438 309 L N 0.584 121.732 121.223 -0.125 0.000 1.961 309 L HA -0.146 4.194 4.340 0.000 0.000 0.210 309 L C 2.467 179.266 176.870 -0.117 0.000 1.072 309 L CA 2.907 57.691 54.840 -0.093 0.000 0.749 309 L CB -1.583 40.448 42.059 -0.047 0.000 0.889 309 L HN 0.518 nan 8.230 nan 0.000 0.432 310 D N -0.543 119.789 120.400 -0.113 0.000 2.276 310 D HA -0.178 4.462 4.640 0.000 0.000 0.200 310 D C 2.381 178.606 176.300 -0.125 0.000 1.004 310 D CA 1.933 55.881 54.000 -0.087 0.000 0.898 310 D CB -0.224 40.570 40.800 -0.010 0.000 0.906 310 D HN 0.782 nan 8.370 nan 0.000 0.457 311 Q N 0.067 119.710 119.800 -0.261 0.000 2.331 311 Q HA 0.007 4.347 4.340 0.000 0.000 0.203 311 Q C 1.714 177.651 176.000 -0.106 0.000 0.944 311 Q CA 1.280 56.968 55.803 -0.192 0.000 0.892 311 Q CB -0.277 28.284 28.738 -0.295 0.000 0.983 311 Q HN 0.256 nan 8.270 nan 0.000 0.482 312 D N -0.057 120.280 120.400 -0.104 0.000 2.149 312 D HA -0.000 4.640 4.640 0.000 0.000 0.206 312 D C 1.830 178.105 176.300 -0.042 0.000 0.967 312 D CA 1.048 55.010 54.000 -0.062 0.000 0.848 312 D CB 0.190 40.955 40.800 -0.058 0.000 0.998 312 D HN 0.487 nan 8.370 nan 0.000 0.474 313 K N 0.231 120.606 120.400 -0.042 0.000 2.097 313 K HA -0.108 4.212 4.320 0.000 0.000 0.206 313 K C 2.412 179.000 176.600 -0.019 0.000 1.049 313 K CA 1.260 57.531 56.287 -0.026 0.000 0.933 313 K CB -0.398 32.089 32.500 -0.022 0.000 0.717 313 K HN 0.204 nan 8.250 nan 0.000 0.442 314 I N 1.673 122.230 120.570 -0.021 0.000 2.226 314 I HA -0.233 3.937 4.170 0.000 0.000 0.245 314 I C 2.543 178.654 176.117 -0.010 0.000 1.100 314 I CA 2.661 63.955 61.300 -0.010 0.000 1.374 314 I CB -1.883 36.115 38.000 -0.004 0.000 1.057 314 I HN 0.436 nan 8.210 nan 0.000 0.413 315 E N 0.644 120.835 120.200 -0.016 0.000 2.072 315 E HA 0.006 4.356 4.350 0.000 0.000 0.191 315 E C 2.542 179.136 176.600 -0.010 0.000 0.985 315 E CA 1.970 58.362 56.400 -0.012 0.000 0.801 315 E CB -1.221 28.470 29.700 -0.016 0.000 0.750 315 E HN 1.343 nan 8.360 nan 0.000 0.452 316 A N 0.541 123.353 122.820 -0.012 0.000 1.883 316 A HA -0.049 4.271 4.320 0.000 0.000 0.217 316 A C 2.504 180.084 177.584 -0.007 0.000 1.186 316 A CA 1.557 53.588 52.037 -0.010 0.000 0.624 316 A CB -0.493 18.500 19.000 -0.011 0.000 0.822 316 A HN 0.480 nan 8.150 nan 0.000 0.444 317 L N 0.122 121.341 121.223 -0.006 0.000 1.932 317 L HA -0.233 4.107 4.340 0.000 0.000 0.217 317 L C 3.119 179.988 176.870 -0.002 0.000 1.077 317 L CA 2.140 56.978 54.840 -0.004 0.000 0.765 317 L CB -0.858 41.200 42.059 -0.003 0.000 0.888 317 L HN 0.647 nan 8.230 nan 0.000 0.433 318 S N -1.615 114.084 115.700 -0.002 0.000 2.440 318 S HA -0.200 4.270 4.470 0.000 0.000 0.240 318 S C 2.040 176.639 174.600 -0.001 0.000 1.014 318 S CA 1.625 59.824 58.200 -0.000 0.000 0.980 318 S CB -0.388 62.813 63.200 0.001 0.000 0.775 318 S HN 0.317 nan 8.310 nan 0.000 0.499 319 S N 1.652 117.351 115.700 -0.002 0.000 2.357 319 S HA 0.034 4.504 4.470 0.000 0.000 0.221 319 S C 1.949 176.548 174.600 -0.002 0.000 1.031 319 S CA 0.974 59.172 58.200 -0.002 0.000 0.982 319 S CB -0.239 62.959 63.200 -0.004 0.000 0.853 319 S HN 0.612 nan 8.310 nan 0.000 0.458 320 K N 0.639 121.038 120.400 -0.002 0.000 2.057 320 K HA -0.047 4.273 4.320 0.000 0.000 0.207 320 K C 1.955 178.554 176.600 -0.001 0.000 1.049 320 K CA 1.255 57.541 56.287 -0.002 0.000 0.931 320 K CB -0.354 32.145 32.500 -0.002 0.000 0.714 320 K HN 0.218 nan 8.250 nan 0.000 0.440 321 V N 1.467 121.381 119.914 -0.001 0.000 2.515 321 V HA -0.260 3.860 4.120 0.000 0.000 0.250 321 V C 2.867 178.961 176.094 -0.000 0.000 1.058 321 V CA 2.330 64.630 62.300 -0.000 0.000 1.064 321 V CB -0.868 30.956 31.823 0.000 0.000 0.675 321 V HN 0.480 nan 8.190 nan 0.000 0.461 322 Q N -0.258 119.542 119.800 -0.000 0.000 2.046 322 Q HA -0.264 4.076 4.340 0.000 0.000 0.200 322 Q C 2.276 178.275 176.000 -0.000 0.000 0.975 322 Q CA 2.662 58.465 55.803 -0.000 0.000 0.836 322 Q CB -1.237 27.501 28.738 -0.000 0.000 0.896 322 Q HN 0.759 nan 8.270 nan 0.000 0.428 323 Q N -0.141 119.658 119.800 -0.001 0.000 2.135 323 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 323 Q C 2.292 178.292 176.000 -0.001 0.000 0.981 323 Q CA 1.814 57.617 55.803 -0.001 0.000 0.856 323 Q CB -0.653 28.084 28.738 -0.001 0.000 0.902 323 Q HN 0.672 nan 8.270 nan 0.000 0.425 324 L N 0.502 121.724 121.223 -0.000 0.000 2.217 324 L HA 0.093 4.433 4.340 0.000 0.000 0.211 324 L C 2.612 179.482 176.870 -0.000 0.000 1.107 324 L CA 2.292 57.132 54.840 -0.000 0.000 0.783 324 L CB -0.668 41.390 42.059 -0.000 0.000 0.919 324 L HN 0.552 nan 8.230 nan 0.000 0.442 325 E N -0.241 119.959 120.200 0.000 0.000 2.274 325 E HA -0.091 4.259 4.350 0.000 0.000 0.194 325 E C 2.283 178.883 176.600 0.000 0.000 0.996 325 E CA 1.276 57.677 56.400 0.000 0.000 0.840 325 E CB -0.919 28.782 29.700 0.000 0.000 0.772 325 E HN 0.606 nan 8.360 nan 0.000 0.491 326 R N 0.141 120.641 120.500 -0.000 0.000 2.280 326 R HA 0.343 4.683 4.340 0.000 0.000 0.195 326 R C 2.424 178.724 176.300 -0.000 0.000 0.935 326 R CA 1.187 57.287 56.100 -0.000 0.000 1.033 326 R CB -0.587 29.713 30.300 -0.000 0.000 0.964 326 R HN 0.397 nan 8.270 nan 0.000 0.489 327 S N 0.150 115.850 115.700 -0.000 0.000 2.387 327 S HA 0.242 4.712 4.470 0.000 0.000 0.221 327 S C 0.993 175.593 174.600 -0.000 0.000 1.041 327 S CA 0.174 58.374 58.200 -0.000 0.000 0.959 327 S CB -0.045 63.154 63.200 -0.000 0.000 0.843 327 S HN 0.499 nan 8.310 nan 0.000 0.488 328 I N 0.000 120.570 120.570 0.000 0.000 0.000 328 I HA 0.000 4.170 4.170 0.000 0.000 0.000 328 I CA 0.000 61.300 61.300 0.000 0.000 0.000 328 I CB 0.000 38.000 38.000 0.000 0.000 0.000 328 I HN 0.000 nan 8.210 nan 0.000 0.000