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_B 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 0.000 176.597 176.600 -0.004 0.000 1.382 267 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 267 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 268 L N 1.642 122.863 121.223 -0.004 0.000 2.085 268 L HA -0.208 4.132 4.340 0.000 0.000 0.218 268 L C 2.250 179.117 176.870 -0.006 0.000 1.080 268 L CA 1.898 56.736 54.840 -0.004 0.000 0.776 268 L CB -0.461 41.596 42.059 -0.003 0.000 0.891 268 L HN 0.485 nan 8.230 nan 0.000 0.437 269 L N -1.615 119.604 121.223 -0.006 0.000 2.179 269 L HA -0.096 4.245 4.340 0.000 0.000 0.208 269 L C 2.674 179.538 176.870 -0.010 0.000 1.096 269 L CA 1.927 56.762 54.840 -0.008 0.000 0.779 269 L CB -0.629 41.425 42.059 -0.007 0.000 0.922 269 L HN 0.458 nan 8.230 nan 0.000 0.443 270 Q N -0.517 119.277 119.800 -0.010 0.000 2.165 270 Q HA -0.120 4.220 4.340 0.000 0.000 0.197 270 Q C 2.400 178.391 176.000 -0.014 0.000 0.952 270 Q CA 1.134 56.930 55.803 -0.012 0.000 0.848 270 Q CB -0.810 27.922 28.738 -0.010 0.000 0.931 270 Q HN 0.546 nan 8.270 nan 0.000 0.470 271 R N -0.437 120.057 120.500 -0.011 0.000 2.127 271 R HA -0.107 4.233 4.340 0.000 0.000 0.238 271 R C 2.394 178.685 176.300 -0.014 0.000 1.134 271 R CA 1.674 57.767 56.100 -0.011 0.000 0.975 271 R CB -0.920 29.376 30.300 -0.006 0.000 0.865 271 R HN 0.665 nan 8.270 nan 0.000 0.447 272 C N 0.766 120.058 119.300 -0.014 0.000 2.475 272 C HA 0.059 4.519 4.460 0.000 0.000 0.279 272 C C 2.968 177.943 174.990 -0.025 0.000 1.322 272 C CA 1.532 60.540 59.018 -0.017 0.000 1.734 272 C CB -0.457 27.275 27.740 -0.013 0.000 2.005 272 C HN 0.718 nan 8.230 nan 0.000 0.495 273 E N -0.196 119.990 120.200 -0.024 0.000 2.150 273 E HA -0.167 4.183 4.350 0.000 0.000 0.193 273 E C 2.132 178.707 176.600 -0.041 0.000 0.985 273 E CA 1.547 57.929 56.400 -0.030 0.000 0.814 273 E CB -1.109 28.577 29.700 -0.024 0.000 0.752 273 E HN 0.731 nan 8.360 nan 0.000 0.466 274 S N -0.266 115.411 115.700 -0.038 0.000 2.348 274 S HA -0.085 4.385 4.470 0.000 0.000 0.221 274 S C 2.147 176.705 174.600 -0.070 0.000 1.033 274 S CA 1.234 59.406 58.200 -0.047 0.000 1.010 274 S CB -0.401 62.779 63.200 -0.032 0.000 0.891 274 S HN 0.549 nan 8.310 nan 0.000 0.442 275 L N 0.885 122.072 121.223 -0.061 0.000 2.129 275 L HA -0.183 4.157 4.340 0.000 0.000 0.212 275 L C 2.578 179.381 176.870 -0.111 0.000 1.087 275 L CA 1.586 56.379 54.840 -0.078 0.000 0.757 275 L CB -0.530 41.502 42.059 -0.044 0.000 0.896 275 L HN 0.444 nan 8.230 nan 0.000 0.434 276 E N 0.013 120.160 120.200 -0.088 0.000 2.028 276 E HA -0.190 4.160 4.350 0.000 0.000 0.190 276 E C 2.563 179.090 176.600 -0.121 0.000 0.984 276 E CA 1.337 57.681 56.400 -0.093 0.000 0.800 276 E CB -0.122 29.543 29.700 -0.059 0.000 0.758 276 E HN 0.436 nan 8.360 nan 0.000 0.448 277 K N 1.430 121.768 120.400 -0.104 0.000 2.015 277 K HA -0.309 4.012 4.320 0.000 0.000 0.220 277 K C 2.279 178.774 176.600 -0.176 0.000 1.055 277 K CA 2.807 59.029 56.287 -0.107 0.000 0.951 277 K CB -1.851 30.603 32.500 -0.077 0.000 0.725 277 K HN 0.224 nan 8.250 nan 0.000 0.449 278 K N 0.029 120.291 120.400 -0.230 0.000 1.991 278 K HA -0.131 4.189 4.320 0.000 0.000 0.212 278 K C 2.633 178.772 176.600 -0.768 0.000 1.049 278 K CA 2.409 58.455 56.287 -0.401 0.000 0.932 278 K CB -1.676 30.616 32.500 -0.346 0.000 0.717 278 K HN 0.572 nan 8.250 nan 0.000 0.441 279 T N 0.200 114.340 114.554 -0.691 0.000 2.897 279 T HA 0.016 4.366 4.350 0.000 0.000 0.271 279 T C 2.152 176.613 174.700 -0.398 0.000 1.084 279 T CA 1.249 62.911 62.100 -0.729 0.000 1.123 279 T CB -0.422 68.275 68.868 -0.285 0.000 0.865 279 T HN 0.650 nan 8.240 nan 0.000 0.496 280 A N 1.253 123.908 122.820 -0.275 0.000 1.935 280 A HA -0.019 4.301 4.320 0.000 0.000 0.214 280 A C 2.594 180.133 177.584 -0.075 0.000 1.178 280 A CA 1.741 53.706 52.037 -0.121 0.000 0.640 280 A CB -0.952 17.994 19.000 -0.089 0.000 0.825 280 A HN 0.593 nan 8.150 nan 0.000 0.447 281 T N -2.899 111.583 114.554 -0.120 0.000 2.833 281 T HA -0.135 4.215 4.350 0.000 0.000 0.269 281 T C 1.584 176.381 174.700 0.160 0.000 1.054 281 T CA 1.369 63.471 62.100 0.003 0.000 1.135 281 T CB -0.601 68.271 68.868 0.006 0.000 0.869 281 T HN 0.166 nan 8.240 nan 0.000 0.466 282 F N 2.794 122.744 119.950 -0.000 0.000 2.126 282 F HA 0.045 4.572 4.527 0.000 0.000 0.299 282 F C 3.191 178.991 175.800 -0.000 0.000 1.096 282 F CA 0.618 58.618 58.000 -0.000 0.000 1.255 282 F CB -1.645 37.354 39.000 -0.000 0.000 0.997 282 F HN 0.498 nan 8.300 nan 0.000 0.479 283 E N 0.505 120.830 120.200 0.208 0.000 2.065 283 E HA -0.333 4.017 4.350 0.000 0.000 0.201 283 E C 1.953 178.602 176.600 0.082 0.000 1.016 283 E CA 1.878 58.344 56.400 0.110 0.000 0.818 283 E CB -1.531 28.209 29.700 0.067 0.000 0.749 283 E HN 0.472 nan 8.360 nan 0.000 0.453 284 N N -0.151 118.596 118.700 0.079 0.000 2.171 284 N HA -0.006 4.734 4.740 0.000 0.000 0.184 284 N C 1.807 177.350 175.510 0.055 0.000 1.021 284 N CA 1.277 54.361 53.050 0.056 0.000 0.854 284 N CB -0.171 38.342 38.487 0.044 0.000 0.994 284 N HN 0.478 nan 8.380 nan 0.000 0.426 285 I N -0.271 120.348 120.570 0.081 0.000 2.248 285 I HA -0.252 3.918 4.170 0.000 0.000 0.248 285 I C 1.704 177.833 176.117 0.021 0.000 1.107 285 I CA 0.940 62.274 61.300 0.056 0.000 1.373 285 I CB -0.272 37.778 38.000 0.083 0.000 1.055 285 I HN 0.079 nan 8.210 nan 0.000 0.418 286 V N -0.081 119.847 119.914 0.024 0.000 2.591 286 V HA -0.227 3.893 4.120 0.000 0.000 0.249 286 V C 2.548 178.646 176.094 0.007 0.000 1.053 286 V CA 1.253 63.553 62.300 -0.000 0.000 1.068 286 V CB -0.226 31.595 31.823 -0.004 0.000 0.689 286 V HN 0.533 nan 8.190 nan 0.000 0.462 287 C N -0.509 118.801 119.300 0.018 0.000 2.413 287 C HA -0.145 4.315 4.460 0.000 0.000 0.277 287 C C 2.706 177.701 174.990 0.008 0.000 1.228 287 C CA 1.067 60.093 59.018 0.013 0.000 1.731 287 C CB -0.875 26.875 27.740 0.016 0.000 2.042 287 C HN 0.424 nan 8.230 nan 0.000 0.468 288 V N 0.775 120.696 119.914 0.011 0.000 2.220 288 V HA -0.302 3.818 4.120 0.000 0.000 0.250 288 V C 2.395 178.489 176.094 0.001 0.000 1.056 288 V CA 2.274 64.578 62.300 0.007 0.000 1.016 288 V CB -0.870 30.960 31.823 0.011 0.000 0.639 288 V HN 0.572 nan 8.190 nan 0.000 0.446 289 L N 0.213 121.434 121.223 -0.003 0.000 2.081 289 L HA -0.283 4.057 4.340 0.000 0.000 0.212 289 L C 2.478 179.343 176.870 -0.009 0.000 1.080 289 L CA 2.397 57.231 54.840 -0.010 0.000 0.754 289 L CB -0.533 41.514 42.059 -0.020 0.000 0.893 289 L HN 0.574 nan 8.230 nan 0.000 0.433 290 N N 0.381 119.077 118.700 -0.007 0.000 2.013 290 N HA -0.232 4.508 4.740 0.000 0.000 0.195 290 N C 1.868 177.375 175.510 -0.004 0.000 1.051 290 N CA 1.795 54.842 53.050 -0.006 0.000 0.851 290 N CB -0.111 38.374 38.487 -0.003 0.000 1.044 290 N HN 0.153 nan 8.380 nan 0.000 0.422 291 R N 0.226 120.725 120.500 -0.001 0.000 2.112 291 R HA -0.156 4.184 4.340 0.000 0.000 0.242 291 R C 2.186 178.485 176.300 -0.002 0.000 1.137 291 R CA 1.907 58.007 56.100 -0.001 0.000 0.944 291 R CB -0.511 29.790 30.300 0.001 0.000 0.857 291 R HN 0.530 nan 8.270 nan 0.000 0.435 292 E N 0.227 120.426 120.200 -0.003 0.000 2.072 292 E HA -0.134 4.216 4.350 0.000 0.000 0.191 292 E C 2.109 178.706 176.600 -0.005 0.000 0.985 292 E CA 1.315 57.713 56.400 -0.004 0.000 0.801 292 E CB 0.007 29.704 29.700 -0.004 0.000 0.750 292 E HN 0.123 nan 8.360 nan 0.000 0.452 293 V N 1.383 121.293 119.914 -0.007 0.000 2.407 293 V HA -0.252 3.868 4.120 0.000 0.000 0.248 293 V C 2.272 178.363 176.094 -0.006 0.000 1.055 293 V CA 1.835 64.131 62.300 -0.008 0.000 1.049 293 V CB -0.439 31.378 31.823 -0.010 0.000 0.662 293 V HN 0.260 nan 8.190 nan 0.000 0.455 294 E N 0.302 120.499 120.200 -0.005 0.000 2.047 294 E HA -0.232 4.118 4.350 0.000 0.000 0.191 294 E C 2.599 179.198 176.600 -0.003 0.000 0.987 294 E CA 1.538 57.936 56.400 -0.003 0.000 0.799 294 E CB -0.081 29.618 29.700 -0.002 0.000 0.752 294 E HN 0.584 nan 8.360 nan 0.000 0.449 295 R N 0.446 120.945 120.500 -0.002 0.000 2.094 295 R HA -0.155 4.185 4.340 0.000 0.000 0.239 295 R C 2.363 178.662 176.300 -0.003 0.000 1.137 295 R CA 1.920 58.018 56.100 -0.002 0.000 0.943 295 R CB -1.717 28.582 30.300 -0.002 0.000 0.850 295 R HN 0.137 nan 8.270 nan 0.000 0.433 296 V N 0.477 120.388 119.914 -0.004 0.000 2.626 296 V HA -0.094 4.026 4.120 0.000 0.000 0.252 296 V C 2.866 178.957 176.094 -0.005 0.000 1.067 296 V CA 1.545 63.842 62.300 -0.005 0.000 1.081 296 V CB -0.763 31.056 31.823 -0.007 0.000 0.686 296 V HN 0.749 nan 8.190 nan 0.000 0.468 297 A N -1.033 121.785 122.820 -0.005 0.000 2.067 297 A HA -0.003 4.317 4.320 0.000 0.000 0.217 297 A C 2.198 179.781 177.584 -0.002 0.000 1.156 297 A CA 1.201 53.235 52.037 -0.004 0.000 0.683 297 A CB -0.310 18.688 19.000 -0.004 0.000 0.808 297 A HN 0.476 nan 8.150 nan 0.000 0.455 298 M N -1.303 118.296 119.600 -0.002 0.000 2.193 298 M HA -0.078 4.402 4.480 0.000 0.000 0.265 298 M C 2.213 178.513 176.300 0.000 0.000 1.071 298 M CA 1.608 56.908 55.300 -0.000 0.000 1.140 298 M CB -0.463 32.137 32.600 0.000 0.000 1.369 298 M HN 0.380 nan 8.290 nan 0.000 0.423 299 T N 1.129 115.682 114.554 -0.001 0.000 2.653 299 T HA -0.199 4.151 4.350 0.000 0.000 0.268 299 T C 1.761 176.460 174.700 -0.002 0.000 1.035 299 T CA 1.843 63.942 62.100 -0.001 0.000 1.154 299 T CB -0.356 68.510 68.868 -0.003 0.000 0.862 299 T HN 0.511 nan 8.240 nan 0.000 0.441 300 A N 0.758 123.575 122.820 -0.004 0.000 2.015 300 A HA -0.036 4.284 4.320 0.000 0.000 0.219 300 A C 2.148 179.732 177.584 -0.001 0.000 1.163 300 A CA 1.780 53.814 52.037 -0.006 0.000 0.646 300 A CB -0.373 18.622 19.000 -0.008 0.000 0.806 300 A HN 0.470 nan 8.150 nan 0.000 0.448 301 E N -0.072 120.129 120.200 0.002 0.000 2.250 301 E HA 0.199 4.549 4.350 0.000 0.000 0.192 301 E C 1.891 178.496 176.600 0.009 0.000 0.986 301 E CA 1.056 57.460 56.400 0.005 0.000 0.849 301 E CB -0.355 29.347 29.700 0.004 0.000 0.797 301 E HN 0.390 nan 8.360 nan 0.000 0.482 302 A N 0.410 123.235 122.820 0.008 0.000 1.845 302 A HA -0.220 4.100 4.320 0.000 0.000 0.215 302 A C 2.557 180.150 177.584 0.016 0.000 1.195 302 A CA 1.500 53.543 52.037 0.011 0.000 0.616 302 A CB -1.398 17.607 19.000 0.008 0.000 0.832 302 A HN 0.508 nan 8.150 nan 0.000 0.443 303 C N -0.585 118.722 119.300 0.012 0.000 2.401 303 C HA -0.025 4.435 4.460 0.000 0.000 0.286 303 C C 2.811 177.818 174.990 0.027 0.000 1.332 303 C CA 1.620 60.646 59.018 0.014 0.000 1.795 303 C CB -1.197 26.542 27.740 -0.002 0.000 1.922 303 C HN 0.522 nan 8.230 nan 0.000 0.520 304 S N -1.515 114.202 115.700 0.028 0.000 2.557 304 S HA 0.240 4.710 4.470 0.000 0.000 0.223 304 S C 1.650 176.285 174.600 0.060 0.000 0.969 304 S CA -0.176 58.052 58.200 0.046 0.000 0.927 304 S CB -0.289 62.926 63.200 0.025 0.000 0.806 304 S HN 0.690 nan 8.310 nan 0.000 0.489 305 R N -0.231 120.297 120.500 0.047 0.000 2.476 305 R HA 0.260 4.600 4.340 0.000 0.000 0.276 305 R C 1.117 177.441 176.300 0.040 0.000 0.941 305 R CA 0.067 56.189 56.100 0.038 0.000 1.088 305 R CB 0.201 30.515 30.300 0.023 0.000 1.216 305 R HN 0.176 nan 8.270 nan 0.000 0.533 306 Q N -0.759 119.075 119.800 0.056 0.000 2.331 306 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 306 Q C 1.218 177.274 176.000 0.094 0.000 0.944 306 Q CA 1.049 56.887 55.803 0.059 0.000 0.892 306 Q CB 0.194 28.964 28.738 0.053 0.000 0.983 306 Q HN 0.468 nan 8.270 nan 0.000 0.482 307 H N -0.831 118.238 119.070 -0.001 0.000 2.654 307 H HA 0.142 4.698 4.556 -0.000 0.000 0.264 307 H C 1.805 177.133 175.328 -0.001 0.000 0.954 307 H CA 0.796 56.843 56.048 -0.001 0.000 1.199 307 H CB 0.756 30.517 29.762 -0.001 0.000 1.446 307 H HN 0.149 nan 8.280 nan 0.000 0.516 308 R N 0.903 121.415 120.500 0.019 0.000 2.189 308 R HA 0.028 4.368 4.340 0.000 0.000 0.223 308 R C 1.993 178.261 176.300 -0.053 0.000 1.092 308 R CA 1.016 57.100 56.100 -0.026 0.000 0.989 308 R CB -0.810 29.493 30.300 0.005 0.000 0.876 308 R HN 0.317 nan 8.270 nan 0.000 0.457 309 L N -0.669 120.530 121.223 -0.040 0.000 2.467 309 L HA 0.134 4.474 4.340 0.000 0.000 0.213 309 L C 1.311 178.153 176.870 -0.048 0.000 1.053 309 L CA 0.191 55.010 54.840 -0.034 0.000 0.847 309 L CB 0.246 42.298 42.059 -0.012 0.000 1.075 309 L HN 0.192 nan 8.230 nan 0.000 0.479 310 D N 0.627 120.994 120.400 -0.054 0.000 2.311 310 D HA -0.201 4.439 4.640 0.000 0.000 0.212 310 D C 2.283 178.506 176.300 -0.129 0.000 0.972 310 D CA 1.392 55.351 54.000 -0.068 0.000 0.887 310 D CB 0.135 40.917 40.800 -0.030 0.000 0.915 310 D HN 0.455 nan 8.370 nan 0.000 0.497 311 Q N 0.478 120.171 119.800 -0.179 0.000 2.339 311 Q HA -0.019 4.321 4.340 0.000 0.000 0.205 311 Q C 1.629 177.575 176.000 -0.091 0.000 0.925 311 Q CA 0.851 56.553 55.803 -0.170 0.000 0.898 311 Q CB -0.160 28.443 28.738 -0.225 0.000 1.013 311 Q HN 0.162 nan 8.270 nan 0.000 0.504 312 D N 0.304 120.663 120.400 -0.069 0.000 2.183 312 D HA 0.011 4.651 4.640 0.000 0.000 0.205 312 D C 2.343 178.622 176.300 -0.034 0.000 0.962 312 D CA 1.935 55.909 54.000 -0.043 0.000 0.849 312 D CB -0.139 40.642 40.800 -0.032 0.000 0.978 312 D HN 0.573 nan 8.370 nan 0.000 0.488 313 K N 1.276 121.656 120.400 -0.034 0.000 2.009 313 K HA -0.109 4.211 4.320 0.000 0.000 0.210 313 K C 2.218 178.803 176.600 -0.025 0.000 1.049 313 K CA 1.185 57.458 56.287 -0.025 0.000 0.929 313 K CB -1.344 31.144 32.500 -0.021 0.000 0.714 313 K HN 0.157 nan 8.250 nan 0.000 0.440 314 I N 1.214 121.765 120.570 -0.033 0.000 2.248 314 I HA -0.297 3.873 4.170 0.000 0.000 0.248 314 I C 3.173 179.274 176.117 -0.026 0.000 1.107 314 I CA 2.141 63.423 61.300 -0.030 0.000 1.373 314 I CB -0.169 37.806 38.000 -0.041 0.000 1.055 314 I HN 0.654 nan 8.210 nan 0.000 0.418 315 E N 0.400 120.583 120.200 -0.030 0.000 2.076 315 E HA -0.006 4.344 4.350 0.000 0.000 0.190 315 E C 2.232 178.822 176.600 -0.018 0.000 0.979 315 E CA 1.002 57.387 56.400 -0.024 0.000 0.807 315 E CB -0.818 28.866 29.700 -0.027 0.000 0.761 315 E HN 0.586 nan 8.360 nan 0.000 0.454 316 A N -0.037 122.773 122.820 -0.017 0.000 2.014 316 A HA 0.228 4.548 4.320 0.000 0.000 0.218 316 A C 2.372 179.950 177.584 -0.011 0.000 1.163 316 A CA 1.466 53.495 52.037 -0.013 0.000 0.652 316 A CB -0.328 18.665 19.000 -0.012 0.000 0.808 316 A HN 0.491 nan 8.150 nan 0.000 0.449 317 L N -0.404 120.811 121.223 -0.012 0.000 2.023 317 L HA -0.059 4.281 4.340 0.000 0.000 0.205 317 L C 2.545 179.409 176.870 -0.009 0.000 1.073 317 L CA 2.455 57.289 54.840 -0.010 0.000 0.745 317 L CB -0.720 41.333 42.059 -0.010 0.000 0.900 317 L HN 0.302 nan 8.230 nan 0.000 0.435 318 S N -1.149 114.545 115.700 -0.010 0.000 2.420 318 S HA -0.209 4.261 4.470 0.000 0.000 0.237 318 S C 2.121 176.716 174.600 -0.007 0.000 1.023 318 S CA 1.655 59.850 58.200 -0.009 0.000 0.991 318 S CB -0.589 62.605 63.200 -0.010 0.000 0.792 318 S HN 0.775 nan 8.310 nan 0.000 0.488 319 S N -0.475 115.220 115.700 -0.008 0.000 2.528 319 S HA 0.213 4.683 4.470 0.000 0.000 0.219 319 S C 1.575 176.172 174.600 -0.006 0.000 0.985 319 S CA -0.027 58.169 58.200 -0.007 0.000 0.914 319 S CB -0.165 63.030 63.200 -0.007 0.000 0.776 319 S HN 0.553 nan 8.310 nan 0.000 0.526 320 K N 1.193 121.590 120.400 -0.006 0.000 2.186 320 K HA 0.085 4.405 4.320 0.000 0.000 0.202 320 K C 2.282 178.880 176.600 -0.004 0.000 1.052 320 K CA 1.130 57.414 56.287 -0.005 0.000 0.965 320 K CB -0.349 32.148 32.500 -0.005 0.000 0.746 320 K HN 0.414 nan 8.250 nan 0.000 0.457 321 V N -0.143 119.769 119.914 -0.004 0.000 2.343 321 V HA -0.277 3.843 4.120 0.000 0.000 0.247 321 V C 2.401 178.493 176.094 -0.003 0.000 1.051 321 V CA 2.400 64.698 62.300 -0.004 0.000 1.036 321 V CB -1.221 30.600 31.823 -0.004 0.000 0.654 321 V HN 0.341 nan 8.190 nan 0.000 0.451 322 Q N -0.186 119.612 119.800 -0.004 0.000 2.016 322 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 322 Q C 2.467 178.465 176.000 -0.003 0.000 0.978 322 Q CA 3.913 59.714 55.803 -0.003 0.000 0.833 322 Q CB -1.605 27.131 28.738 -0.004 0.000 0.895 322 Q HN 1.087 nan 8.270 nan 0.000 0.427 323 Q N 0.374 120.172 119.800 -0.003 0.000 2.133 323 Q HA -0.108 4.232 4.340 0.000 0.000 0.208 323 Q C 2.364 178.363 176.000 -0.002 0.000 0.991 323 Q CA 1.934 57.735 55.803 -0.003 0.000 0.867 323 Q CB -0.899 27.837 28.738 -0.003 0.000 0.911 323 Q HN 0.786 nan 8.270 nan 0.000 0.417 324 L N 0.411 121.632 121.223 -0.002 0.000 2.056 324 L HA -0.166 4.174 4.340 0.000 0.000 0.207 324 L C 2.824 179.693 176.870 -0.002 0.000 1.078 324 L CA 1.833 56.672 54.840 -0.002 0.000 0.749 324 L CB -0.233 41.824 42.059 -0.002 0.000 0.901 324 L HN 0.804 nan 8.230 nan 0.000 0.433 325 E N -0.336 119.863 120.200 -0.002 0.000 2.435 325 E HA -0.105 4.245 4.350 0.000 0.000 0.195 325 E C 2.269 178.869 176.600 -0.002 0.000 1.029 325 E CA 0.659 57.058 56.400 -0.002 0.000 0.865 325 E CB -0.115 29.584 29.700 -0.002 0.000 0.833 325 E HN 0.398 nan 8.360 nan 0.000 0.510 326 R N 1.625 122.124 120.500 -0.002 0.000 2.073 326 R HA -0.025 4.315 4.340 0.000 0.000 0.229 326 R C 2.269 178.568 176.300 -0.001 0.000 1.120 326 R CA 1.595 57.694 56.100 -0.002 0.000 0.967 326 R CB -1.519 28.779 30.300 -0.002 0.000 0.862 326 R HN 0.281 nan 8.270 nan 0.000 0.436 327 S N -0.043 115.656 115.700 -0.002 0.000 2.383 327 S HA -0.007 4.463 4.470 0.000 0.000 0.229 327 S C 1.177 175.776 174.600 -0.001 0.000 1.030 327 S CA 1.214 59.413 58.200 -0.001 0.000 1.002 327 S CB -0.639 62.560 63.200 -0.001 0.000 0.829 327 S HN 0.694 nan 8.310 nan 0.000 0.467 328 I N 0.000 120.569 120.570 -0.001 0.000 0.000 328 I HA 0.000 4.170 4.170 0.000 0.000 0.000 328 I CA 0.000 61.299 61.300 -0.001 0.000 0.000 328 I CB 0.000 37.999 38.000 -0.001 0.000 0.000 328 I HN 0.000 nan 8.210 nan 0.000 0.000