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 1jgg_1_B DATA FIRST_RESID 303 DATA SEQUENCE RYRTAFTRDQ LGRLEKEFYK ENYVSRPRRC ELAAQLNLPE STIKVWFQNR DATA SEQUENCE RMKDKRQ 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 303 R HA 0.000 nan 4.340 nan 0.000 0.208 303 R C 0.000 176.472 176.300 0.287 0.000 0.893 303 R CA 0.000 56.228 56.100 0.213 0.000 0.921 303 R CB 0.000 30.506 30.300 0.343 0.000 0.687 304 Y N -1.158 119.142 120.300 -0.002 0.000 2.952 304 Y HA 0.694 5.243 4.550 -0.001 0.000 0.333 304 Y C -1.806 174.087 175.900 -0.012 0.000 1.505 304 Y CA -0.999 57.097 58.100 -0.006 0.000 1.102 304 Y CB 1.045 39.504 38.460 -0.001 0.000 2.289 304 Y HN 0.424 nan 8.280 nan 0.000 0.401 305 R N 0.688 121.253 120.500 0.109 0.000 5.315 305 R HA 0.205 4.545 4.340 -0.001 0.000 0.275 305 R C -2.236 174.067 176.300 0.005 0.000 0.775 305 R CA 0.430 56.563 56.100 0.055 0.000 1.372 305 R CB -0.570 29.631 30.300 -0.165 0.000 1.427 305 R HN 0.973 nan 8.270 nan 0.000 0.646 306 T N 2.816 117.362 114.554 -0.014 0.000 2.837 306 T HA 0.719 5.068 4.350 -0.001 0.000 0.285 306 T C -0.251 174.279 174.700 -0.282 0.000 0.984 306 T CA 0.121 62.105 62.100 -0.194 0.000 1.049 306 T CB 1.508 70.170 68.868 -0.343 0.000 0.947 306 T HN 0.536 nan 8.240 nan 0.000 0.472 307 A N 3.767 126.423 122.820 -0.274 0.000 2.316 307 A HA 0.681 5.000 4.320 -0.001 0.000 0.324 307 A C -0.399 177.073 177.584 -0.188 0.000 1.375 307 A CA -0.685 51.249 52.037 -0.171 0.000 0.882 307 A CB -0.189 18.769 19.000 -0.070 0.000 1.152 307 A HN 0.731 nan 8.150 nan 0.000 0.512 308 F N 1.265 121.217 119.950 0.004 0.000 2.459 308 F HA 0.300 4.826 4.527 -0.001 0.000 0.346 308 F C 1.485 177.270 175.800 -0.026 0.000 1.128 308 F CA 0.645 58.629 58.000 -0.026 0.000 1.268 308 F CB 0.859 39.826 39.000 -0.056 0.000 1.161 308 F HN 0.446 nan 8.300 nan 0.000 0.583 309 T N 2.033 116.699 114.554 0.187 0.000 2.849 309 T HA 0.157 4.506 4.350 -0.001 0.000 0.284 309 T C 1.506 176.247 174.700 0.069 0.000 1.004 309 T CA -0.652 61.501 62.100 0.089 0.000 1.021 309 T CB 0.921 69.823 68.868 0.057 0.000 1.013 309 T HN 0.667 nan 8.240 nan 0.000 0.527 310 R N 1.482 122.001 120.500 0.033 0.000 2.148 310 R HA -0.073 4.267 4.340 -0.001 0.000 0.227 310 R C 1.281 177.572 176.300 -0.015 0.000 1.103 310 R CA 1.796 57.901 56.100 0.008 0.000 0.983 310 R CB -0.331 29.973 30.300 0.006 0.000 0.874 310 R HN 0.725 nan 8.270 nan 0.000 0.451 311 D N 0.392 120.787 120.400 -0.009 0.000 2.305 311 D HA -0.122 4.518 4.640 -0.001 0.000 0.206 311 D C 1.557 177.828 176.300 -0.048 0.000 0.974 311 D CA 0.383 54.368 54.000 -0.024 0.000 0.871 311 D CB -0.084 40.708 40.800 -0.012 0.000 0.947 311 D HN 0.400 nan 8.370 nan 0.000 0.516 312 Q N 0.324 120.103 119.800 -0.035 0.000 2.016 312 Q HA 0.004 4.343 4.340 -0.001 0.000 0.200 312 Q C 2.509 178.363 176.000 -0.243 0.000 0.978 312 Q CA 0.775 56.538 55.803 -0.066 0.000 0.833 312 Q CB 0.051 28.835 28.738 0.076 0.000 0.895 312 Q HN 0.278 nan 8.270 nan 0.000 0.427 313 L N -0.163 120.899 121.223 -0.267 0.000 2.141 313 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 313 L C 2.139 178.843 176.870 -0.277 0.000 1.094 313 L CA 1.060 55.642 54.840 -0.430 0.000 0.763 313 L CB -0.491 41.400 42.059 -0.280 0.000 0.908 313 L HN 0.348 nan 8.230 nan 0.000 0.437 314 G N -0.509 108.200 108.800 -0.152 0.000 2.402 314 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.216 314 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.216 314 G C 1.633 176.475 174.900 -0.097 0.000 1.162 314 G CA 0.703 45.748 45.100 -0.092 0.000 0.777 314 G HN 0.268 nan 8.290 nan 0.000 0.539 315 R N -0.015 120.412 120.500 -0.121 0.000 2.096 315 R HA 0.119 4.458 4.340 -0.001 0.000 0.235 315 R C 2.482 178.690 176.300 -0.153 0.000 1.127 315 R CA 0.918 56.960 56.100 -0.097 0.000 0.968 315 R CB -0.461 29.789 30.300 -0.082 0.000 0.861 315 R HN 0.377 nan 8.270 nan 0.000 0.440 316 L N 0.416 121.412 121.223 -0.378 0.000 1.994 316 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 316 L C 2.356 179.057 176.870 -0.282 0.000 1.071 316 L CA 1.334 55.763 54.840 -0.684 0.000 0.745 316 L CB -0.473 40.529 42.059 -1.762 0.000 0.892 316 L HN 0.271 nan 8.230 nan 0.000 0.431 317 E N 0.072 120.202 120.200 -0.117 0.000 2.160 317 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 317 E C 2.018 178.735 176.600 0.196 0.000 0.991 317 E CA 1.053 57.544 56.400 0.153 0.000 0.810 317 E CB -0.082 29.663 29.700 0.074 0.000 0.742 317 E HN 0.399 nan 8.360 nan 0.000 0.466 318 K N 0.855 121.319 120.400 0.107 0.000 2.025 318 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 318 K C 2.077 178.804 176.600 0.212 0.000 1.049 318 K CA 1.361 57.735 56.287 0.145 0.000 0.933 318 K CB 0.048 32.596 32.500 0.080 0.000 0.714 318 K HN -0.145 nan 8.250 nan 0.000 0.438 319 E N 0.230 120.558 120.200 0.212 0.000 2.085 319 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 319 E C 1.639 178.475 176.600 0.393 0.000 0.994 319 E CA 1.364 57.939 56.400 0.291 0.000 0.801 319 E CB -0.340 29.585 29.700 0.376 0.000 0.743 319 E HN 0.364 nan 8.360 nan 0.000 0.453 320 F N -0.624 119.509 119.950 0.305 0.000 2.186 320 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 320 F C 1.995 177.934 175.800 0.232 0.000 1.090 320 F CA 1.335 59.510 58.000 0.292 0.000 1.307 320 F CB -0.287 38.802 39.000 0.149 0.000 1.019 320 F HN 0.145 nan 8.300 nan 0.000 0.489 321 Y N 1.239 121.653 120.300 0.191 0.000 2.352 321 Y HA -0.145 4.404 4.550 -0.001 0.000 0.292 321 Y C 2.404 178.301 175.900 -0.004 0.000 1.136 321 Y CA 1.792 59.940 58.100 0.080 0.000 1.227 321 Y CB -0.534 37.990 38.460 0.108 0.000 0.991 321 Y HN 0.116 nan 8.280 nan 0.000 0.545 322 K N 0.735 121.112 120.400 -0.037 0.000 2.116 322 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 322 K C -0.472 176.048 176.600 -0.133 0.000 1.052 322 K CA 1.303 57.527 56.287 -0.105 0.000 0.952 322 K CB 0.095 32.602 32.500 0.012 0.000 0.729 322 K HN 0.491 nan 8.250 nan 0.000 0.446 323 E N -0.540 119.597 120.200 -0.105 0.000 2.343 323 E HA 0.024 4.373 4.350 -0.001 0.000 0.288 323 E C -0.974 175.505 176.600 -0.202 0.000 0.907 323 E CA -0.562 55.763 56.400 -0.125 0.000 0.792 323 E CB 0.546 30.222 29.700 -0.039 0.000 1.275 323 E HN 0.347 nan 8.360 nan 0.000 0.402 324 N N 2.087 120.545 118.700 -0.404 0.000 2.571 324 N HA -0.072 4.668 4.740 -0.001 0.000 0.189 324 N C -0.667 174.767 175.510 -0.127 0.000 1.154 324 N CA 0.274 52.910 53.050 -0.691 0.000 0.907 324 N CB -0.025 38.037 38.487 -0.709 0.000 0.977 324 N HN 0.379 nan 8.380 nan 0.000 0.449 325 Y N 0.239 120.535 120.300 -0.007 0.000 2.470 325 Y HA 0.396 4.945 4.550 -0.001 0.000 0.341 325 Y C -0.750 174.989 175.900 -0.269 0.000 1.021 325 Y CA -1.310 56.745 58.100 -0.074 0.000 1.025 325 Y CB 2.141 40.572 38.460 -0.048 0.000 1.266 325 Y HN -0.140 nan 8.280 nan 0.000 0.448 326 V N 0.156 119.864 119.914 -0.342 0.000 2.604 326 V HA 0.736 4.855 4.120 -0.001 0.000 0.305 326 V C -0.164 175.826 176.094 -0.174 0.000 1.043 326 V CA -1.110 60.984 62.300 -0.344 0.000 0.888 326 V CB 1.317 32.760 31.823 -0.633 0.000 0.995 326 V HN 0.758 nan 8.190 nan 0.000 0.429 327 S N 3.473 119.111 115.700 -0.102 0.000 2.592 327 S HA 0.346 4.815 4.470 -0.001 0.000 0.271 327 S C 1.100 175.672 174.600 -0.047 0.000 1.326 327 S CA -0.425 57.739 58.200 -0.061 0.000 1.024 327 S CB 1.327 64.497 63.200 -0.049 0.000 0.921 327 S HN 0.909 nan 8.310 nan 0.000 0.527 328 R N 1.676 122.162 120.500 -0.024 0.000 2.165 328 R HA -0.149 4.191 4.340 -0.001 0.000 0.254 328 R C -0.964 175.332 176.300 -0.006 0.000 1.153 328 R CA 2.349 58.445 56.100 -0.007 0.000 0.971 328 R CB -1.952 28.348 30.300 0.000 0.000 0.878 328 R HN 0.656 nan 8.270 nan 0.000 0.449 329 P HA -0.078 nan 4.420 nan 0.000 0.218 329 P C 1.216 178.511 177.300 -0.009 0.000 1.152 329 P CA 0.783 63.878 63.100 -0.007 0.000 0.826 329 P CB -0.231 31.463 31.700 -0.009 0.000 0.790 330 R N 0.461 120.948 120.500 -0.021 0.000 2.075 330 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 330 R C 2.408 178.703 176.300 -0.009 0.000 1.126 330 R CA 1.073 57.161 56.100 -0.021 0.000 0.963 330 R CB -0.385 29.888 30.300 -0.045 0.000 0.858 330 R HN 0.167 nan 8.270 nan 0.000 0.435 331 R N -0.531 119.959 120.500 -0.017 0.000 2.117 331 R HA -0.158 4.181 4.340 -0.001 0.000 0.243 331 R C 2.417 178.738 176.300 0.036 0.000 1.143 331 R CA 1.701 57.812 56.100 0.017 0.000 0.968 331 R CB -0.532 29.780 30.300 0.021 0.000 0.863 331 R HN 0.280 nan 8.270 nan 0.000 0.444 332 C N 0.392 119.706 119.300 0.024 0.000 2.440 332 C HA -0.030 4.429 4.460 -0.001 0.000 0.278 332 C C 2.368 177.372 174.990 0.023 0.000 1.295 332 C CA 0.451 59.484 59.018 0.025 0.000 1.738 332 C CB -0.635 27.115 27.740 0.018 0.000 1.987 332 C HN 0.512 nan 8.230 nan 0.000 0.492 333 E N 0.801 121.012 120.200 0.019 0.000 2.031 333 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 333 E C 2.030 178.645 176.600 0.025 0.000 0.994 333 E CA 1.135 57.546 56.400 0.018 0.000 0.800 333 E CB -0.200 29.508 29.700 0.013 0.000 0.752 333 E HN 0.576 nan 8.360 nan 0.000 0.447 334 L N 0.667 121.910 121.223 0.033 0.000 2.017 334 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 334 L C 2.555 179.449 176.870 0.040 0.000 1.073 334 L CA 1.263 56.128 54.840 0.041 0.000 0.745 334 L CB -0.483 41.615 42.059 0.066 0.000 0.894 334 L HN 0.142 nan 8.230 nan 0.000 0.432 335 A N -0.106 122.742 122.820 0.048 0.000 1.908 335 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 335 A C 2.519 180.122 177.584 0.033 0.000 1.181 335 A CA 2.001 54.066 52.037 0.047 0.000 0.627 335 A CB -0.855 18.176 19.000 0.051 0.000 0.818 335 A HN 0.425 nan 8.150 nan 0.000 0.445 336 A N -0.887 121.949 122.820 0.027 0.000 1.898 336 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 336 A C 2.123 179.718 177.584 0.018 0.000 1.181 336 A CA 1.597 53.646 52.037 0.020 0.000 0.620 336 A CB -0.550 18.459 19.000 0.017 0.000 0.819 336 A HN 0.654 nan 8.150 nan 0.000 0.442 337 Q N -0.789 119.022 119.800 0.018 0.000 2.167 337 Q HA 0.047 4.386 4.340 -0.001 0.000 0.202 337 Q C 1.362 177.370 176.000 0.014 0.000 0.970 337 Q CA 1.003 56.815 55.803 0.015 0.000 0.855 337 Q CB -0.114 28.633 28.738 0.015 0.000 0.911 337 Q HN 0.655 nan 8.270 nan 0.000 0.438 338 L N -0.087 121.147 121.223 0.019 0.000 2.693 338 L HA 0.163 4.502 4.340 -0.001 0.000 0.235 338 L C 0.001 176.887 176.870 0.026 0.000 1.127 338 L CA -0.318 54.535 54.840 0.021 0.000 0.914 338 L CB 0.174 42.246 42.059 0.022 0.000 1.193 338 L HN 0.185 nan 8.230 nan 0.000 0.502 339 N N 1.657 120.370 118.700 0.023 0.000 2.727 339 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 339 N C -0.538 174.985 175.510 0.021 0.000 1.048 339 N CA 0.888 53.949 53.050 0.019 0.000 0.714 339 N CB -0.826 37.668 38.487 0.012 0.000 0.959 339 N HN 0.337 nan 8.380 nan 0.000 0.544 340 L N 0.173 121.417 121.223 0.034 0.000 2.323 340 L HA 0.586 4.926 4.340 -0.001 0.000 0.265 340 L C -1.967 174.931 176.870 0.047 0.000 1.012 340 L CA -1.709 53.156 54.840 0.041 0.000 0.820 340 L CB 2.217 44.327 42.059 0.084 0.000 1.334 340 L HN -0.157 nan 8.230 nan 0.000 0.427 341 P HA 0.023 nan 4.420 nan 0.000 0.275 341 P C 0.019 177.363 177.300 0.072 0.000 1.227 341 P CA -0.167 62.962 63.100 0.050 0.000 0.781 341 P CB 0.770 32.494 31.700 0.040 0.000 0.906 342 E N 2.382 122.621 120.200 0.064 0.000 2.097 342 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 342 E C 1.334 177.991 176.600 0.095 0.000 1.000 342 E CA 2.254 58.698 56.400 0.073 0.000 0.804 342 E CB -0.374 29.357 29.700 0.053 0.000 0.740 342 E HN 0.451 nan 8.360 nan 0.000 0.454 343 S N 0.105 115.855 115.700 0.084 0.000 2.382 343 S HA -0.147 4.322 4.470 -0.001 0.000 0.228 343 S C 2.142 176.821 174.600 0.132 0.000 1.027 343 S CA 1.586 59.842 58.200 0.093 0.000 0.991 343 S CB -0.798 62.442 63.200 0.067 0.000 0.823 343 S HN 0.275 nan 8.310 nan 0.000 0.469 344 T N 2.660 117.296 114.554 0.136 0.000 2.708 344 T HA 0.053 4.403 4.350 -0.001 0.000 0.266 344 T C 1.710 176.588 174.700 0.296 0.000 1.037 344 T CA 1.590 63.805 62.100 0.191 0.000 1.146 344 T CB -0.503 68.450 68.868 0.142 0.000 0.865 344 T HN 0.354 nan 8.240 nan 0.000 0.435 345 I N 0.715 121.445 120.570 0.267 0.000 2.252 345 I HA -0.110 4.059 4.170 -0.001 0.000 0.245 345 I C 2.511 178.894 176.117 0.443 0.000 1.102 345 I CA 1.214 62.724 61.300 0.349 0.000 1.385 345 I CB -0.270 37.887 38.000 0.262 0.000 1.064 345 I HN 0.123 nan 8.210 nan 0.000 0.414 346 K N 0.725 121.301 120.400 0.293 0.000 2.020 346 K HA -0.211 4.109 4.320 -0.001 0.000 0.212 346 K C 2.154 178.926 176.600 0.287 0.000 1.050 346 K CA 1.949 58.390 56.287 0.257 0.000 0.929 346 K CB -0.194 32.400 32.500 0.157 0.000 0.714 346 K HN 0.123 nan 8.250 nan 0.000 0.443 347 V N 0.062 120.120 119.914 0.239 0.000 2.407 347 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 347 V C 1.918 178.143 176.094 0.218 0.000 1.055 347 V CA 2.009 64.422 62.300 0.187 0.000 1.049 347 V CB -0.546 31.360 31.823 0.137 0.000 0.662 347 V HN 0.542 nan 8.190 nan 0.000 0.455 348 W N 0.046 121.420 121.300 0.124 0.000 2.358 348 W HA -0.190 4.469 4.660 -0.002 0.000 0.303 348 W C 2.147 178.631 176.519 -0.060 0.000 1.208 348 W CA 1.488 58.843 57.345 0.016 0.000 1.274 348 W CB -0.378 29.068 29.460 -0.024 0.000 1.138 348 W HN 0.249 nan 8.180 nan 0.000 0.515 349 F N 0.607 120.695 119.950 0.230 0.000 2.216 349 F HA -0.259 4.268 4.527 -0.000 0.000 0.300 349 F C 2.762 178.498 175.800 -0.106 0.000 1.085 349 F CA 1.857 59.900 58.000 0.071 0.000 1.326 349 F CB -0.852 38.297 39.000 0.248 0.000 1.027 349 F HN -0.067 nan 8.300 nan 0.000 0.497 350 Q N 0.921 120.785 119.800 0.106 0.000 2.020 350 Q HA -0.198 4.141 4.340 -0.001 0.000 0.202 350 Q C 1.905 177.834 176.000 -0.118 0.000 0.982 350 Q CA 1.719 57.535 55.803 0.022 0.000 0.838 350 Q CB -0.559 28.208 28.738 0.049 0.000 0.899 350 Q HN 0.339 nan 8.270 nan 0.000 0.423 351 N N 0.320 118.894 118.700 -0.210 0.000 2.142 351 N HA -0.139 4.601 4.740 -0.001 0.000 0.186 351 N C 1.809 177.023 175.510 -0.494 0.000 1.023 351 N CA 0.987 53.854 53.050 -0.305 0.000 0.852 351 N CB -0.358 37.959 38.487 -0.283 0.000 0.998 351 N HN 0.078 nan 8.380 nan 0.000 0.424 352 R N 1.667 121.654 120.500 -0.856 0.000 2.120 352 R HA 0.098 4.437 4.340 -0.001 0.000 0.234 352 R C 2.025 177.892 176.300 -0.722 0.000 1.123 352 R CA 1.064 56.468 56.100 -1.160 0.000 0.975 352 R CB -0.181 28.841 30.300 -2.129 0.000 0.866 352 R HN 0.167 nan 8.270 nan 0.000 0.446 353 R N -0.628 119.659 120.500 -0.355 0.000 2.090 353 R HA -0.068 4.271 4.340 -0.001 0.000 0.228 353 R C 2.224 178.464 176.300 -0.101 0.000 1.110 353 R CA 1.583 57.631 56.100 -0.086 0.000 0.973 353 R CB -0.285 29.953 30.300 -0.104 0.000 0.869 353 R HN 0.327 nan 8.270 nan 0.000 0.440 354 M N 0.803 120.316 119.600 -0.145 0.000 2.086 354 M HA -0.206 4.273 4.480 -0.001 0.000 0.261 354 M C 1.819 178.046 176.300 -0.121 0.000 1.067 354 M CA 1.794 57.030 55.300 -0.107 0.000 1.116 354 M CB 0.009 32.544 32.600 -0.108 0.000 1.348 354 M HN -0.187 nan 8.290 nan 0.000 0.407 355 K N 0.749 121.032 120.400 -0.195 0.000 1.991 355 K HA -0.212 4.107 4.320 -0.001 0.000 0.212 355 K C 1.728 178.256 176.600 -0.121 0.000 1.049 355 K CA 2.295 58.473 56.287 -0.183 0.000 0.932 355 K CB -0.542 31.790 32.500 -0.281 0.000 0.717 355 K HN 0.380 nan 8.250 nan 0.000 0.441 356 D N 0.220 120.550 120.400 -0.116 0.000 2.116 356 D HA -0.207 4.432 4.640 -0.001 0.000 0.193 356 D C 1.698 178.003 176.300 0.008 0.000 0.998 356 D CA 1.197 55.194 54.000 -0.005 0.000 0.836 356 D CB -0.008 40.871 40.800 0.131 0.000 0.951 356 D HN 0.094 nan 8.370 nan 0.000 0.449 357 K N 0.151 120.548 120.400 -0.005 0.000 2.288 357 K HA -0.095 4.225 4.320 -0.001 0.000 0.201 357 K C 2.031 178.627 176.600 -0.007 0.000 1.048 357 K CA 0.771 57.059 56.287 0.002 0.000 0.956 357 K CB 0.141 32.641 32.500 0.000 0.000 0.746 357 K HN 0.057 nan 8.250 nan 0.000 0.461 358 R N -0.706 119.780 120.500 -0.024 0.000 2.164 358 R HA 0.098 4.437 4.340 -0.001 0.000 0.198 358 R C 0.328 176.615 176.300 -0.022 0.000 1.028 358 R CA 0.438 56.524 56.100 -0.024 0.000 1.083 358 R CB 0.595 30.874 30.300 -0.035 0.000 1.026 358 R HN 0.099 nan 8.270 nan 0.000 0.514 359 Q N 0.000 119.782 119.800 -0.031 0.000 2.315 359 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 359 Q CA 0.000 55.786 55.803 -0.027 0.000 1.022 359 Q CB 0.000 28.717 28.738 -0.036 0.000 1.108 359 Q HN 0.000 nan 8.270 nan 0.000 0.481