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 1qoh_1_C DATA FIRST_RESID 301 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 301 A HA 0.000 nan 4.320 nan 0.000 0.000 301 A C 0.000 177.525 177.584 -0.098 0.000 0.000 301 A CA 0.000 51.998 52.037 -0.065 0.000 0.000 301 A CB 0.000 18.969 19.000 -0.052 0.000 0.000 304 c N 1.004 119.477 118.600 -0.212 0.000 2.446 304 c HA 0.486 5.055 4.570 -0.001 0.000 0.277 304 c C 1.234 175.212 174.090 -0.186 0.000 1.275 304 c CA 0.868 57.071 56.329 -0.210 0.000 1.727 304 c CB -0.693 41.591 42.510 -0.376 0.000 2.010 304 c HN 0.685 nan 8.230 nan 0.000 0.486 305 A N -0.631 122.018 122.820 -0.285 0.000 2.604 305 A HA 0.720 5.039 4.320 -0.001 0.000 0.295 305 A C -1.044 176.417 177.584 -0.205 0.000 1.067 305 A CA -0.477 51.447 52.037 -0.188 0.000 0.683 305 A CB 1.114 20.037 19.000 -0.129 0.000 1.281 305 A HN 0.298 nan 8.150 nan 0.000 0.407 306 K N 0.763 121.082 120.400 -0.134 0.000 2.553 306 K HA 0.619 4.939 4.320 -0.001 0.000 0.250 306 K C -0.260 176.288 176.600 -0.087 0.000 0.953 306 K CA 0.314 56.526 56.287 -0.125 0.000 0.800 306 K CB 1.815 34.252 32.500 -0.105 0.000 1.243 306 K HN 2.168 nan 8.250 nan 0.000 0.435 307 G N 2.315 111.065 108.800 -0.084 0.000 2.351 307 G HA2 0.101 4.061 3.960 -0.001 0.000 0.279 307 G HA3 0.101 4.061 3.960 -0.001 0.000 0.279 307 G C -1.717 173.157 174.900 -0.043 0.000 1.297 307 G CA -0.910 44.159 45.100 -0.052 0.000 0.886 307 G HN 0.332 nan 8.290 nan 0.000 0.493 308 K N 0.005 120.392 120.400 -0.022 0.000 2.126 308 K HA 0.506 4.825 4.320 -0.001 0.000 0.257 308 K C 0.284 176.874 176.600 -0.016 0.000 1.007 308 K CA -0.527 55.758 56.287 -0.003 0.000 0.928 308 K CB 1.331 33.839 32.500 0.012 0.000 1.013 308 K HN 0.445 nan 8.250 nan 0.000 0.473 309 I N 2.068 122.641 120.570 0.006 0.000 2.452 309 I HA -0.040 4.129 4.170 -0.001 0.000 0.287 309 I C 1.799 177.912 176.117 -0.006 0.000 1.079 309 I CA 0.231 61.525 61.300 -0.010 0.000 1.387 309 I CB 0.618 38.648 38.000 0.049 0.000 1.404 309 I HN 0.678 nan 8.210 nan 0.000 0.522 310 E N 6.291 126.448 120.200 -0.070 0.000 2.076 310 E HA -0.076 4.274 4.350 -0.001 0.000 0.190 310 E C -0.399 176.262 176.600 0.102 0.000 0.979 310 E CA 0.915 57.306 56.400 -0.015 0.000 0.807 310 E CB 0.445 30.099 29.700 -0.077 0.000 0.761 310 E HN 0.533 nan 8.360 nan 0.000 0.454 311 F N -1.401 118.564 119.950 0.025 0.000 2.719 311 F HA 0.486 5.013 4.527 -0.000 0.000 0.309 311 F C -1.307 174.490 175.800 -0.004 0.000 1.138 311 F CA -1.269 56.743 58.000 0.019 0.000 0.943 311 F CB 0.769 39.772 39.000 0.005 0.000 1.304 311 F HN -0.168 nan 8.300 nan 0.000 0.445 312 S N 1.199 117.136 115.700 0.394 0.000 2.632 312 S HA 0.837 5.307 4.470 -0.001 0.000 0.289 312 S C -1.484 173.178 174.600 0.103 0.000 1.115 312 S CA -0.921 57.331 58.200 0.088 0.000 0.889 312 S CB 2.432 65.663 63.200 0.052 0.000 1.116 312 S HN 1.054 nan 8.310 nan 0.000 0.486 313 K N 0.659 120.902 120.400 -0.260 0.000 2.565 313 K HA 0.333 4.653 4.320 -0.001 0.000 0.251 313 K C -2.276 174.227 176.600 -0.161 0.000 0.956 313 K CA -0.609 55.627 56.287 -0.086 0.000 0.809 313 K CB 1.627 34.150 32.500 0.038 0.000 1.267 313 K HN 0.765 nan 8.250 nan 0.000 0.438 314 Y N 4.476 124.798 120.300 0.038 0.000 2.350 314 Y HA 0.331 4.880 4.550 -0.001 0.000 0.340 314 Y C -0.485 175.472 175.900 0.095 0.000 1.006 314 Y CA -0.225 58.004 58.100 0.214 0.000 1.166 314 Y CB 0.709 39.356 38.460 0.311 0.000 1.168 314 Y HN 0.552 nan 8.280 nan 0.000 0.502 315 N N 4.705 123.259 118.700 -0.243 0.000 2.495 315 N HA 0.036 4.776 4.740 -0.001 0.000 0.280 315 N C 0.810 176.242 175.510 -0.130 0.000 1.168 315 N CA -0.316 52.646 53.050 -0.146 0.000 0.978 315 N CB 1.241 39.619 38.487 -0.180 0.000 1.191 315 N HN 0.874 nan 8.380 nan 0.000 0.497 316 E N 0.467 120.657 120.200 -0.016 0.000 2.160 316 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 316 E C 0.047 176.642 176.600 -0.007 0.000 0.991 316 E CA 1.397 57.819 56.400 0.037 0.000 0.810 316 E CB 0.086 29.801 29.700 0.024 0.000 0.742 316 E HN 0.574 nan 8.360 nan 0.000 0.466 317 D N -0.564 119.780 120.400 -0.093 0.000 2.336 317 D HA -0.091 4.548 4.640 -0.001 0.000 0.229 317 D C 0.009 176.225 176.300 -0.140 0.000 1.061 317 D CA 0.172 54.112 54.000 -0.100 0.000 0.875 317 D CB -0.133 40.577 40.800 -0.150 0.000 0.904 317 D HN 0.125 nan 8.370 nan 0.000 0.525 318 N N -0.688 117.871 118.700 -0.235 0.000 2.925 318 N HA -0.146 4.593 4.740 -0.001 0.000 0.244 318 N C -0.291 174.861 175.510 -0.597 0.000 1.000 318 N CA 1.333 54.135 53.050 -0.413 0.000 0.895 318 N CB -2.132 36.300 38.487 -0.091 0.000 1.119 318 N HN 0.632 nan 8.380 nan 0.000 0.569 319 T N -2.414 111.890 114.554 -0.417 0.000 2.881 319 T HA 0.662 5.011 4.350 -0.001 0.000 0.278 319 T C -0.175 174.431 174.700 -0.157 0.000 0.982 319 T CA -0.621 61.331 62.100 -0.246 0.000 0.989 319 T CB 1.857 70.665 68.868 -0.100 0.000 1.058 319 T HN 0.112 nan 8.240 nan 0.000 0.529 320 F N 0.223 120.091 119.950 -0.136 0.000 2.540 320 F HA 0.591 5.117 4.527 -0.001 0.000 0.317 320 F C -0.435 175.455 175.800 0.151 0.000 1.104 320 F CA -0.526 57.457 58.000 -0.030 0.000 0.913 320 F CB 2.274 41.272 39.000 -0.004 0.000 1.170 320 F HN 0.741 nan 8.300 nan 0.000 0.450 321 T N 5.278 119.652 114.554 -0.299 0.000 2.829 321 T HA 0.660 5.010 4.350 -0.001 0.000 0.280 321 T C -1.049 173.529 174.700 -0.204 0.000 0.999 321 T CA -0.579 61.486 62.100 -0.057 0.000 0.983 321 T CB 1.463 70.355 68.868 0.039 0.000 0.968 321 T HN 0.555 nan 8.240 nan 0.000 0.446 322 V N 0.603 120.501 119.914 -0.027 0.000 2.876 322 V HA 0.751 4.871 4.120 -0.001 0.000 0.312 322 V C -0.742 175.197 176.094 -0.259 0.000 1.085 322 V CA -1.184 61.038 62.300 -0.131 0.000 0.945 322 V CB 2.027 33.870 31.823 0.034 0.000 1.017 322 V HN 0.797 nan 8.190 nan 0.000 0.428 323 K N 2.620 122.700 120.400 -0.532 0.000 2.339 323 K HA 0.765 5.084 4.320 -0.001 0.000 0.264 323 K C -1.653 174.781 176.600 -0.277 0.000 0.986 323 K CA -0.511 55.455 56.287 -0.535 0.000 0.866 323 K CB 1.778 33.630 32.500 -1.080 0.000 1.103 323 K HN 0.759 nan 8.250 nan 0.000 0.441 324 V N 2.856 122.701 119.914 -0.115 0.000 2.531 324 V HA 0.224 4.343 4.120 -0.001 0.000 0.301 324 V C -0.085 175.994 176.094 -0.025 0.000 1.034 324 V CA -0.868 61.389 62.300 -0.071 0.000 0.865 324 V CB 1.556 33.326 31.823 -0.089 0.000 0.995 324 V HN 0.972 nan 8.190 nan 0.000 0.424 325 S N 3.686 119.362 115.700 -0.039 0.000 3.628 325 S HA -0.186 4.283 4.470 -0.001 0.000 0.373 325 S C 1.503 176.091 174.600 -0.021 0.000 0.968 325 S CA 1.363 59.549 58.200 -0.022 0.000 1.215 325 S CB -1.297 61.895 63.200 -0.013 0.000 0.912 325 S HN 2.300 nan 8.310 nan 0.000 0.495 326 G N 0.033 108.809 108.800 -0.039 0.000 2.228 326 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.270 326 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.270 326 G C 0.057 174.913 174.900 -0.072 0.000 0.976 326 G CA 0.995 46.070 45.100 -0.041 0.000 0.636 326 G HN 0.750 nan 8.290 nan 0.000 0.542 327 R N 0.449 120.896 120.500 -0.090 0.000 2.604 327 R HA 0.578 4.917 4.340 -0.001 0.000 0.287 327 R C -0.411 175.675 176.300 -0.356 0.000 0.970 327 R CA -0.659 55.312 56.100 -0.215 0.000 0.946 327 R CB 1.264 31.434 30.300 -0.218 0.000 1.127 327 R HN 0.381 nan 8.270 nan 0.000 0.473 328 E N 1.764 121.673 120.200 -0.485 0.000 2.191 328 E HA 0.304 4.653 4.350 -0.001 0.000 0.278 328 E C -1.259 174.986 176.600 -0.591 0.000 0.972 328 E CA -0.456 55.713 56.400 -0.386 0.000 0.804 328 E CB 1.472 31.081 29.700 -0.151 0.000 1.110 328 E HN 0.371 nan 8.360 nan 0.000 0.394 329 Y N 1.603 121.909 120.300 0.011 0.000 2.524 329 Y HA 0.418 4.968 4.550 -0.001 0.000 0.347 329 Y C -0.427 175.670 175.900 0.328 0.000 1.005 329 Y CA -1.118 57.042 58.100 0.099 0.000 1.025 329 Y CB 1.315 39.705 38.460 -0.116 0.000 1.275 329 Y HN 0.523 nan 8.280 nan 0.000 0.460 330 W N 0.294 121.846 121.300 0.419 0.000 2.850 330 W HA 0.847 5.506 4.660 -0.000 0.000 0.349 330 W C -1.543 174.932 176.519 -0.073 0.000 1.133 330 W CA -1.192 56.272 57.345 0.198 0.000 1.117 330 W CB 1.510 30.988 29.460 0.031 0.000 1.442 330 W HN 0.568 nan 8.180 nan 0.000 0.575 331 T N 0.649 115.155 114.554 -0.080 0.000 2.923 331 T HA 0.231 4.580 4.350 -0.001 0.000 0.311 331 T C -0.287 174.358 174.700 -0.092 0.000 1.183 331 T CA -0.484 61.324 62.100 -0.487 0.000 1.020 331 T CB 0.983 69.279 68.868 -0.953 0.000 1.165 331 T HN 0.510 nan 8.240 nan 0.000 0.482 332 N N 1.538 120.156 118.700 -0.137 0.000 2.204 332 N HA 0.177 4.916 4.740 -0.001 0.000 0.219 332 N C -0.148 175.166 175.510 -0.326 0.000 1.151 332 N CA -0.506 52.432 53.050 -0.187 0.000 0.867 332 N CB 0.302 38.769 38.487 -0.034 0.000 1.043 332 N HN 0.168 nan 8.380 nan 0.000 0.516 333 R N 0.739 121.086 120.500 -0.256 0.000 2.272 333 R HA 0.107 4.446 4.340 -0.001 0.000 0.334 333 R C 0.165 176.405 176.300 -0.101 0.000 1.117 333 R CA -0.445 55.570 56.100 -0.142 0.000 0.966 333 R CB -0.690 29.550 30.300 -0.099 0.000 1.049 333 R HN 0.372 nan 8.270 nan 0.000 0.477 334 W N 2.210 123.509 121.300 -0.003 0.000 2.290 334 W HA -0.329 4.331 4.660 -0.001 0.000 0.323 334 W C 1.549 178.058 176.519 -0.016 0.000 1.260 334 W CA 1.856 59.202 57.345 0.002 0.000 1.266 334 W CB -0.440 29.028 29.460 0.013 0.000 1.149 334 W HN 0.579 nan 8.180 nan 0.000 0.482 335 N N 0.213 119.050 118.700 0.228 0.000 2.205 335 N HA -0.183 4.556 4.740 -0.001 0.000 0.186 335 N C 1.561 177.114 175.510 0.071 0.000 1.015 335 N CA 1.618 54.742 53.050 0.125 0.000 0.862 335 N CB -0.947 37.598 38.487 0.097 0.000 0.986 335 N HN 0.170 nan 8.380 nan 0.000 0.429 336 L N 0.529 121.785 121.223 0.056 0.000 2.201 336 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 336 L C 2.263 179.125 176.870 -0.014 0.000 1.105 336 L CA 1.001 55.881 54.840 0.067 0.000 0.775 336 L CB -0.398 41.708 42.059 0.078 0.000 0.913 336 L HN 0.291 nan 8.230 nan 0.000 0.440 337 Q N 0.109 119.820 119.800 -0.148 0.000 2.045 337 Q HA -0.216 4.124 4.340 -0.001 0.000 0.206 337 Q C -0.447 175.359 176.000 -0.323 0.000 0.991 337 Q CA 2.178 57.694 55.803 -0.479 0.000 0.851 337 Q CB -1.093 27.394 28.738 -0.418 0.000 0.911 337 Q HN 0.459 nan 8.270 nan 0.000 0.418 338 P HA -0.146 nan 4.420 nan 0.000 0.217 338 P C 1.312 178.580 177.300 -0.053 0.000 1.151 338 P CA 1.223 64.280 63.100 -0.072 0.000 0.828 338 P CB -0.084 31.595 31.700 -0.035 0.000 0.788 339 L N -0.960 120.231 121.223 -0.053 0.000 2.042 339 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 339 L C 2.870 179.752 176.870 0.021 0.000 1.076 339 L CA 1.362 56.135 54.840 -0.111 0.000 0.749 339 L CB -1.068 40.914 42.059 -0.127 0.000 0.893 339 L HN -0.088 nan 8.230 nan 0.000 0.432 340 L N -0.745 120.584 121.223 0.177 0.000 2.093 340 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 340 L C 2.734 179.760 176.870 0.260 0.000 1.085 340 L CA 1.119 56.161 54.840 0.336 0.000 0.755 340 L CB -0.466 41.855 42.059 0.436 0.000 0.904 340 L HN 0.358 nan 8.230 nan 0.000 0.435 341 Q N -0.154 119.741 119.800 0.158 0.000 2.084 341 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 341 Q C 2.282 178.354 176.000 0.119 0.000 0.978 341 Q CA 1.939 57.847 55.803 0.176 0.000 0.844 341 Q CB 0.114 28.927 28.738 0.127 0.000 0.898 341 Q HN 0.450 nan 8.270 nan 0.000 0.426 342 S N 0.700 116.435 115.700 0.058 0.000 2.370 342 S HA -0.176 4.293 4.470 -0.001 0.000 0.226 342 S C 2.024 176.654 174.600 0.051 0.000 1.033 342 S CA 1.054 59.269 58.200 0.026 0.000 1.011 342 S CB -0.422 62.755 63.200 -0.038 0.000 0.852 342 S HN 0.575 nan 8.310 nan 0.000 0.457 343 A N 1.388 124.259 122.820 0.085 0.000 1.908 343 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 343 A C 2.161 179.830 177.584 0.141 0.000 1.181 343 A CA 1.872 54.002 52.037 0.155 0.000 0.627 343 A CB -0.756 18.455 19.000 0.352 0.000 0.818 343 A HN 0.586 nan 8.150 nan 0.000 0.445 344 Q N -0.399 119.494 119.800 0.154 0.000 2.046 344 Q HA -0.120 4.220 4.340 -0.001 0.000 0.200 344 Q C 2.036 178.099 176.000 0.104 0.000 0.975 344 Q CA 1.431 57.316 55.803 0.135 0.000 0.836 344 Q CB -0.260 28.581 28.738 0.171 0.000 0.896 344 Q HN 0.659 nan 8.270 nan 0.000 0.428 345 L N 0.424 121.705 121.223 0.097 0.000 1.971 345 L HA -0.225 4.114 4.340 -0.001 0.000 0.215 345 L C 2.770 179.675 176.870 0.058 0.000 1.072 345 L CA 2.069 56.953 54.840 0.073 0.000 0.758 345 L CB -0.882 41.214 42.059 0.061 0.000 0.889 345 L HN 0.498 nan 8.230 nan 0.000 0.433 346 T N -3.367 111.218 114.554 0.053 0.000 3.085 346 T HA 0.107 4.457 4.350 -0.001 0.000 0.263 346 T C 1.347 176.076 174.700 0.048 0.000 1.127 346 T CA 0.543 62.669 62.100 0.043 0.000 1.103 346 T CB 0.103 68.991 68.868 0.033 0.000 0.921 346 T HN 0.578 nan 8.240 nan 0.000 0.510 347 G N 1.617 110.453 108.800 0.060 0.000 2.149 347 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.235 347 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.235 347 G C 0.009 174.944 174.900 0.058 0.000 1.018 347 G CA 0.074 45.208 45.100 0.056 0.000 0.728 347 G HN 0.585 nan 8.290 nan 0.000 0.508 348 M N 0.486 120.134 119.600 0.079 0.000 2.232 348 M HA 0.264 4.743 4.480 -0.001 0.000 0.321 348 M C 0.776 177.122 176.300 0.076 0.000 1.101 348 M CA 0.706 56.062 55.300 0.093 0.000 1.181 348 M CB 0.285 32.979 32.600 0.157 0.000 1.432 348 M HN 0.109 nan 8.290 nan 0.000 0.457 349 T N 2.556 117.142 114.554 0.054 0.000 2.728 349 T HA 0.429 4.779 4.350 -0.001 0.000 0.296 349 T C -0.195 174.494 174.700 -0.018 0.000 0.940 349 T CA -0.738 61.368 62.100 0.009 0.000 1.013 349 T CB 0.173 69.038 68.868 -0.005 0.000 0.912 349 T HN 0.520 nan 8.240 nan 0.000 0.484 350 V N 1.964 121.835 119.914 -0.072 0.000 2.713 350 V HA 0.845 4.965 4.120 -0.001 0.000 0.307 350 V C -0.129 175.820 176.094 -0.242 0.000 1.052 350 V CA -0.614 61.562 62.300 -0.207 0.000 0.967 350 V CB 1.911 33.592 31.823 -0.237 0.000 1.019 350 V HN 0.731 nan 8.190 nan 0.000 0.459 351 T N 5.836 120.197 114.554 -0.323 0.000 2.864 351 T HA 0.540 4.890 4.350 -0.001 0.000 0.299 351 T C -0.378 174.084 174.700 -0.396 0.000 1.011 351 T CA -0.218 61.703 62.100 -0.298 0.000 0.975 351 T CB 0.723 69.460 68.868 -0.218 0.000 0.962 351 T HN 0.603 nan 8.240 nan 0.000 0.448 352 I N 4.429 124.696 120.570 -0.504 0.000 2.416 352 I HA 0.331 4.500 4.170 -0.001 0.000 0.288 352 I C 0.234 176.049 176.117 -0.504 0.000 1.051 352 I CA -0.438 60.435 61.300 -0.711 0.000 1.375 352 I CB 0.194 37.499 38.000 -1.159 0.000 1.407 352 I HN 0.602 nan 8.210 nan 0.000 0.516 353 I N 5.434 125.796 120.570 -0.347 0.000 2.389 353 I HA 0.403 4.572 4.170 -0.001 0.000 0.288 353 I C 0.175 176.211 176.117 -0.135 0.000 0.999 353 I CA -0.073 61.102 61.300 -0.208 0.000 1.129 353 I CB 1.799 39.716 38.000 -0.138 0.000 1.288 353 I HN 0.613 nan 8.210 nan 0.000 0.444 354 S N 3.665 119.287 115.700 -0.130 0.000 2.643 354 S HA 0.364 4.834 4.470 -0.001 0.000 0.270 354 S C 0.070 174.637 174.600 -0.055 0.000 1.166 354 S CA -0.676 57.480 58.200 -0.073 0.000 0.815 354 S CB 1.563 64.727 63.200 -0.061 0.000 1.139 354 S HN 0.710 nan 8.310 nan 0.000 0.472 355 N N -0.070 118.611 118.700 -0.032 0.000 2.333 355 N HA 0.049 4.789 4.740 -0.001 0.000 0.178 355 N C -0.093 175.415 175.510 -0.004 0.000 1.018 355 N CA 0.975 54.014 53.050 -0.019 0.000 0.882 355 N CB 0.175 38.655 38.487 -0.013 0.000 0.984 355 N HN 0.698 nan 8.380 nan 0.000 0.434 356 T N -2.049 112.511 114.554 0.009 0.000 2.786 356 T HA 0.377 4.727 4.350 -0.001 0.000 0.283 356 T C 0.173 174.915 174.700 0.070 0.000 0.992 356 T CA -0.841 61.281 62.100 0.036 0.000 0.954 356 T CB 1.367 70.262 68.868 0.046 0.000 0.934 356 T HN 0.026 nan 8.240 nan 0.000 0.440 357 c N 2.944 121.591 118.600 0.078 0.000 2.884 357 c HA 0.352 4.922 4.570 -0.001 0.000 0.287 357 c C 1.430 175.642 174.090 0.203 0.000 1.310 357 c CA -0.577 55.843 56.329 0.150 0.000 1.725 357 c CB -1.804 40.740 42.510 0.057 0.000 2.060 357 c HN 1.000 nan 8.230 nan 0.000 0.618 358 S N 0.628 116.394 115.700 0.110 0.000 2.565 358 S HA 0.289 4.758 4.470 -0.001 0.000 0.276 358 S C 0.110 174.673 174.600 -0.062 0.000 1.326 358 S CA -0.092 58.128 58.200 0.033 0.000 1.045 358 S CB 0.881 64.094 63.200 0.022 0.000 0.918 358 S HN 0.414 nan 8.310 nan 0.000 0.505 359 S N 2.092 117.691 115.700 -0.168 0.000 2.573 359 S HA 0.381 4.851 4.470 -0.001 0.000 0.297 359 S C 1.526 176.014 174.600 -0.186 0.000 1.280 359 S CA 0.828 58.825 58.200 -0.338 0.000 1.061 359 S CB -0.867 62.199 63.200 -0.224 0.000 0.812 359 S HN 2.259 nan 8.310 nan 0.000 0.500 360 G N 3.262 111.945 108.800 -0.195 0.000 2.157 360 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.239 360 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.239 360 G C 0.157 175.216 174.900 0.265 0.000 0.982 360 G CA 0.166 45.308 45.100 0.071 0.000 0.650 360 G HN 0.912 nan 8.290 nan 0.000 0.527 361 S N 0.003 115.780 115.700 0.127 0.000 2.632 361 S HA 0.665 5.135 4.470 -0.001 0.000 0.271 361 S C 0.918 175.427 174.600 -0.153 0.000 1.260 361 S CA 0.099 58.391 58.200 0.153 0.000 1.010 361 S CB 1.572 64.866 63.200 0.156 0.000 0.965 361 S HN 1.213 nan 8.310 nan 0.000 0.534 362 G N 0.434 108.942 108.800 -0.487 0.000 2.476 362 G HA2 0.634 4.594 3.960 -0.001 0.000 0.286 362 G HA3 0.634 4.594 3.960 -0.001 0.000 0.286 362 G C -0.893 173.731 174.900 -0.461 0.000 1.177 362 G CA -0.542 43.779 45.100 -1.298 0.000 0.870 362 G HN 0.598 nan 8.290 nan 0.000 0.528 363 F N -1.904 117.684 119.950 -0.604 0.000 2.678 363 F HA 0.708 5.234 4.527 -0.002 0.000 0.308 363 F C -0.085 175.554 175.800 -0.267 0.000 1.118 363 F CA -1.024 56.770 58.000 -0.343 0.000 0.959 363 F CB 1.776 40.593 39.000 -0.305 0.000 1.305 363 F HN 0.715 nan 8.300 nan 0.000 0.443 364 A N 1.329 124.035 122.820 -0.190 0.000 2.596 364 A HA 0.454 4.774 4.320 -0.001 0.000 0.276 364 A C -0.589 176.983 177.584 -0.020 0.000 0.962 364 A CA -0.044 51.864 52.037 -0.215 0.000 1.010 364 A CB -0.164 18.731 19.000 -0.176 0.000 1.220 364 A HN 0.786 nan 8.150 nan 0.000 0.549 365 E N -0.198 120.070 120.200 0.115 0.000 2.275 365 E HA 0.566 4.916 4.350 -0.001 0.000 0.270 365 E C -1.877 174.757 176.600 0.057 0.000 0.882 365 E CA -0.452 55.986 56.400 0.064 0.000 0.758 365 E CB 2.610 32.312 29.700 0.004 0.000 1.195 365 E HN 0.342 nan 8.360 nan 0.000 0.419 366 V N 3.424 123.317 119.914 -0.034 0.000 3.048 366 V HA 0.430 4.549 4.120 -0.001 0.000 0.303 366 V C -1.841 174.037 176.094 -0.360 0.000 1.214 366 V CA -0.449 61.704 62.300 -0.244 0.000 0.984 366 V CB 2.068 33.717 31.823 -0.289 0.000 1.054 366 V HN 0.790 nan 8.190 nan 0.000 0.430 367 Q N 3.827 123.370 119.800 -0.427 0.000 2.316 367 Q HA 0.602 4.941 4.340 -0.001 0.000 0.264 367 Q C -1.971 173.758 176.000 -0.452 0.000 0.987 367 Q CA -0.614 55.003 55.803 -0.309 0.000 0.852 367 Q CB 1.739 30.384 28.738 -0.155 0.000 1.287 367 Q HN 0.717 nan 8.270 nan 0.000 0.448 368 F N 3.108 123.052 119.950 -0.010 0.000 2.411 368 F HA 0.434 4.961 4.527 -0.000 0.000 0.352 368 F C 0.396 176.191 175.800 -0.008 0.000 1.123 368 F CA -0.701 57.295 58.000 -0.007 0.000 1.044 368 F CB 1.016 40.020 39.000 0.006 0.000 1.135 368 F HN 0.458 nan 8.300 nan 0.000 0.461 369 N N 0.000 118.776 118.700 0.126 0.000 1.763 369 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 369 N CA 0.000 53.093 53.050 0.071 0.000 0.885 369 N CB 0.000 38.497 38.487 0.017 0.000 1.341 369 N HN 0.000 nan 8.380 nan 0.000 0.667