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_M 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 0.000 177.526 177.584 -0.097 0.000 0.000 301 A CA 0.000 51.999 52.037 -0.063 0.000 0.000 301 A CB 0.000 18.971 19.000 -0.049 0.000 0.000 304 c N 0.982 119.455 118.600 -0.212 0.000 2.432 304 c HA 0.428 4.998 4.570 -0.000 0.000 0.277 304 c C 1.270 175.247 174.090 -0.188 0.000 1.249 304 c CA 0.909 57.115 56.329 -0.206 0.000 1.725 304 c CB -0.708 41.586 42.510 -0.360 0.000 2.028 304 c HN 0.677 nan 8.230 nan 0.000 0.477 305 A N -0.740 121.902 122.820 -0.297 0.000 2.606 305 A HA 0.736 5.056 4.320 -0.000 0.000 0.293 305 A C -0.990 176.464 177.584 -0.216 0.000 1.082 305 A CA -0.471 51.445 52.037 -0.202 0.000 0.685 305 A CB 1.172 20.078 19.000 -0.156 0.000 1.284 305 A HN 0.322 nan 8.150 nan 0.000 0.408 306 K N 0.589 120.903 120.400 -0.142 0.000 2.565 306 K HA 0.609 4.929 4.320 -0.000 0.000 0.251 306 K C -0.309 176.236 176.600 -0.091 0.000 0.956 306 K CA 0.309 56.516 56.287 -0.132 0.000 0.809 306 K CB 1.879 34.313 32.500 -0.110 0.000 1.267 306 K HN 2.204 nan 8.250 nan 0.000 0.438 307 G N 2.299 111.046 108.800 -0.088 0.000 2.352 307 G HA2 0.072 4.032 3.960 -0.000 0.000 0.283 307 G HA3 0.072 4.032 3.960 -0.000 0.000 0.283 307 G C -1.684 173.188 174.900 -0.046 0.000 1.308 307 G CA -0.960 44.107 45.100 -0.054 0.000 0.892 307 G HN 0.345 nan 8.290 nan 0.000 0.504 308 K N -0.177 120.209 120.400 -0.023 0.000 2.168 308 K HA 0.484 4.804 4.320 -0.000 0.000 0.258 308 K C 0.290 176.880 176.600 -0.017 0.000 1.010 308 K CA -0.392 55.893 56.287 -0.004 0.000 0.929 308 K CB 0.965 33.472 32.500 0.012 0.000 0.998 308 K HN 0.444 nan 8.250 nan 0.000 0.479 309 I N 1.850 122.422 120.570 0.004 0.000 2.352 309 I HA -0.004 4.166 4.170 -0.000 0.000 0.290 309 I C 1.795 177.909 176.117 -0.004 0.000 1.036 309 I CA 0.093 61.384 61.300 -0.014 0.000 1.336 309 I CB 0.827 38.851 38.000 0.040 0.000 1.407 309 I HN 0.667 nan 8.210 nan 0.000 0.497 310 E N 6.273 126.438 120.200 -0.059 0.000 2.046 310 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 310 E C -0.371 176.301 176.600 0.120 0.000 0.982 310 E CA 1.041 57.444 56.400 0.005 0.000 0.800 310 E CB 0.428 30.106 29.700 -0.036 0.000 0.756 310 E HN 0.538 nan 8.360 nan 0.000 0.449 311 F N -1.539 118.427 119.950 0.027 0.000 2.741 311 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 311 F C -1.233 174.567 175.800 0.000 0.000 1.149 311 F CA -1.166 56.845 58.000 0.019 0.000 0.930 311 F CB 0.872 39.875 39.000 0.005 0.000 1.312 311 F HN -0.173 nan 8.300 nan 0.000 0.450 312 S N 1.045 116.954 115.700 0.348 0.000 2.599 312 S HA 0.815 5.285 4.470 -0.000 0.000 0.287 312 S C -1.537 173.111 174.600 0.081 0.000 1.105 312 S CA -0.898 57.339 58.200 0.062 0.000 0.899 312 S CB 2.373 65.570 63.200 -0.005 0.000 1.100 312 S HN 1.061 nan 8.310 nan 0.000 0.482 313 K N 0.783 121.024 120.400 -0.265 0.000 2.553 313 K HA 0.350 4.670 4.320 -0.000 0.000 0.250 313 K C -2.247 174.189 176.600 -0.273 0.000 0.953 313 K CA -0.648 55.564 56.287 -0.126 0.000 0.800 313 K CB 1.655 34.179 32.500 0.039 0.000 1.243 313 K HN 0.764 nan 8.250 nan 0.000 0.435 314 Y N 4.640 124.904 120.300 -0.060 0.000 2.383 314 Y HA 0.315 4.865 4.550 -0.000 0.000 0.344 314 Y C -0.536 175.402 175.900 0.064 0.000 0.986 314 Y CA -0.286 57.897 58.100 0.139 0.000 1.175 314 Y CB 0.607 39.223 38.460 0.260 0.000 1.152 314 Y HN 0.554 nan 8.280 nan 0.000 0.511 315 N N 4.685 123.227 118.700 -0.263 0.000 2.495 315 N HA 0.039 4.779 4.740 -0.000 0.000 0.280 315 N C 0.868 176.308 175.510 -0.117 0.000 1.168 315 N CA -0.321 52.644 53.050 -0.142 0.000 0.978 315 N CB 1.145 39.528 38.487 -0.174 0.000 1.191 315 N HN 0.864 nan 8.380 nan 0.000 0.497 316 E N 0.449 120.642 120.200 -0.011 0.000 2.118 316 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 316 E C -0.021 176.574 176.600 -0.009 0.000 0.992 316 E CA 1.309 57.733 56.400 0.041 0.000 0.804 316 E CB 0.059 29.775 29.700 0.026 0.000 0.741 316 E HN 0.583 nan 8.360 nan 0.000 0.458 317 D N -0.320 120.024 120.400 -0.093 0.000 2.338 317 D HA -0.097 4.543 4.640 -0.000 0.000 0.239 317 D C -0.039 176.166 176.300 -0.158 0.000 1.095 317 D CA 0.158 54.093 54.000 -0.108 0.000 0.888 317 D CB -0.251 40.455 40.800 -0.157 0.000 0.899 317 D HN 0.135 nan 8.370 nan 0.000 0.525 318 N N -0.700 117.870 118.700 -0.216 0.000 2.878 318 N HA -0.156 4.584 4.740 -0.000 0.000 0.247 318 N C -0.181 175.006 175.510 -0.538 0.000 1.021 318 N CA 1.386 54.211 53.050 -0.374 0.000 0.873 318 N CB -2.071 36.291 38.487 -0.209 0.000 1.128 318 N HN 0.646 nan 8.380 nan 0.000 0.571 319 T N -2.533 111.787 114.554 -0.389 0.000 2.862 319 T HA 0.670 5.020 4.350 -0.000 0.000 0.276 319 T C -0.184 174.437 174.700 -0.131 0.000 0.974 319 T CA -0.617 61.346 62.100 -0.229 0.000 0.966 319 T CB 1.823 70.624 68.868 -0.112 0.000 1.072 319 T HN 0.107 nan 8.240 nan 0.000 0.538 320 F N 0.029 119.905 119.950 -0.123 0.000 2.556 320 F HA 0.573 5.100 4.527 -0.000 0.000 0.314 320 F C -0.504 175.378 175.800 0.136 0.000 1.106 320 F CA -0.454 57.523 58.000 -0.037 0.000 0.911 320 F CB 2.292 41.281 39.000 -0.018 0.000 1.190 320 F HN 0.748 nan 8.300 nan 0.000 0.448 321 T N 5.210 119.630 114.554 -0.223 0.000 2.856 321 T HA 0.693 5.043 4.350 -0.000 0.000 0.283 321 T C -1.085 173.528 174.700 -0.144 0.000 1.008 321 T CA -0.577 61.519 62.100 -0.006 0.000 0.997 321 T CB 1.560 70.462 68.868 0.057 0.000 0.992 321 T HN 0.559 nan 8.240 nan 0.000 0.454 322 V N 0.421 120.337 119.914 0.003 0.000 2.841 322 V HA 0.738 4.858 4.120 -0.000 0.000 0.310 322 V C -0.814 175.131 176.094 -0.248 0.000 1.090 322 V CA -1.180 61.048 62.300 -0.120 0.000 0.930 322 V CB 2.024 33.880 31.823 0.055 0.000 1.014 322 V HN 0.803 nan 8.190 nan 0.000 0.425 323 K N 2.656 122.728 120.400 -0.546 0.000 2.339 323 K HA 0.778 5.098 4.320 -0.000 0.000 0.264 323 K C -1.661 174.783 176.600 -0.259 0.000 0.986 323 K CA -0.515 55.467 56.287 -0.508 0.000 0.866 323 K CB 1.810 33.725 32.500 -0.976 0.000 1.103 323 K HN 0.755 nan 8.250 nan 0.000 0.441 324 V N 2.934 122.789 119.914 -0.098 0.000 2.531 324 V HA 0.208 4.328 4.120 -0.000 0.000 0.301 324 V C -0.094 175.991 176.094 -0.015 0.000 1.034 324 V CA -0.829 61.432 62.300 -0.063 0.000 0.865 324 V CB 1.567 33.331 31.823 -0.097 0.000 0.995 324 V HN 0.986 nan 8.190 nan 0.000 0.424 325 S N 3.605 119.287 115.700 -0.030 0.000 3.706 325 S HA -0.189 4.281 4.470 -0.000 0.000 0.363 325 S C 1.478 176.073 174.600 -0.008 0.000 0.999 325 S CA 1.394 59.586 58.200 -0.014 0.000 1.143 325 S CB -1.309 61.886 63.200 -0.009 0.000 0.902 325 S HN 2.316 nan 8.310 nan 0.000 0.476 326 G N -0.044 108.743 108.800 -0.021 0.000 2.228 326 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.270 326 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.270 326 G C 0.026 174.897 174.900 -0.047 0.000 0.976 326 G CA 0.919 46.007 45.100 -0.021 0.000 0.636 326 G HN 0.745 nan 8.290 nan 0.000 0.542 327 R N 0.401 120.865 120.500 -0.060 0.000 2.664 327 R HA 0.567 4.907 4.340 -0.000 0.000 0.286 327 R C -0.425 175.700 176.300 -0.291 0.000 0.967 327 R CA -0.676 55.321 56.100 -0.172 0.000 0.933 327 R CB 1.324 31.527 30.300 -0.161 0.000 1.146 327 R HN 0.368 nan 8.270 nan 0.000 0.468 328 E N 1.842 121.785 120.200 -0.429 0.000 2.191 328 E HA 0.298 4.647 4.350 -0.000 0.000 0.278 328 E C -1.248 175.011 176.600 -0.569 0.000 0.972 328 E CA -0.433 55.760 56.400 -0.345 0.000 0.804 328 E CB 1.431 31.051 29.700 -0.134 0.000 1.110 328 E HN 0.366 nan 8.360 nan 0.000 0.394 329 Y N 1.640 121.951 120.300 0.018 0.000 2.524 329 Y HA 0.417 4.967 4.550 -0.000 0.000 0.347 329 Y C -0.464 175.628 175.900 0.319 0.000 1.005 329 Y CA -1.112 57.049 58.100 0.101 0.000 1.025 329 Y CB 1.320 39.724 38.460 -0.092 0.000 1.275 329 Y HN 0.511 nan 8.280 nan 0.000 0.460 330 W N 0.452 121.989 121.300 0.396 0.000 2.799 330 W HA 0.832 5.492 4.660 -0.000 0.000 0.349 330 W C -1.604 174.871 176.519 -0.074 0.000 1.100 330 W CA -1.161 56.296 57.345 0.185 0.000 1.174 330 W CB 1.598 31.078 29.460 0.033 0.000 1.427 330 W HN 0.571 nan 8.180 nan 0.000 0.547 331 T N 0.899 115.410 114.554 -0.072 0.000 2.900 331 T HA 0.241 4.591 4.350 -0.000 0.000 0.303 331 T C -0.240 174.410 174.700 -0.084 0.000 1.142 331 T CA -0.513 61.304 62.100 -0.472 0.000 1.007 331 T CB 1.006 69.270 68.868 -1.007 0.000 1.156 331 T HN 0.500 nan 8.240 nan 0.000 0.490 332 N N 1.688 120.309 118.700 -0.131 0.000 2.275 332 N HA 0.175 4.915 4.740 -0.000 0.000 0.236 332 N C -0.249 175.044 175.510 -0.361 0.000 1.154 332 N CA -0.525 52.403 53.050 -0.203 0.000 0.866 332 N CB 0.281 38.730 38.487 -0.064 0.000 1.093 332 N HN 0.170 nan 8.380 nan 0.000 0.515 333 R N 0.774 121.109 120.500 -0.274 0.000 2.235 333 R HA 0.134 4.474 4.340 -0.000 0.000 0.338 333 R C 0.048 176.283 176.300 -0.107 0.000 1.087 333 R CA -0.524 55.486 56.100 -0.151 0.000 0.948 333 R CB -0.533 29.705 30.300 -0.105 0.000 1.099 333 R HN 0.362 nan 8.270 nan 0.000 0.483 334 W N 1.892 123.181 121.300 -0.019 0.000 2.308 334 W HA -0.246 4.414 4.660 -0.000 0.000 0.301 334 W C 1.394 177.888 176.519 -0.041 0.000 1.220 334 W CA 1.313 58.648 57.345 -0.017 0.000 1.240 334 W CB -0.627 28.836 29.460 0.006 0.000 1.142 334 W HN 0.540 nan 8.180 nan 0.000 0.521 335 N N 0.502 119.326 118.700 0.207 0.000 2.223 335 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 335 N C 1.620 177.154 175.510 0.040 0.000 1.016 335 N CA 1.467 54.578 53.050 0.102 0.000 0.863 335 N CB -0.881 37.656 38.487 0.083 0.000 0.983 335 N HN 0.148 nan 8.380 nan 0.000 0.429 336 L N 0.639 121.875 121.223 0.022 0.000 2.201 336 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 336 L C 2.241 179.057 176.870 -0.090 0.000 1.105 336 L CA 0.961 55.816 54.840 0.026 0.000 0.775 336 L CB -0.402 41.683 42.059 0.043 0.000 0.913 336 L HN 0.287 nan 8.230 nan 0.000 0.440 337 Q N 0.247 119.894 119.800 -0.256 0.000 1.998 337 Q HA -0.230 4.109 4.340 -0.000 0.000 0.209 337 Q C -0.451 175.321 176.000 -0.379 0.000 1.002 337 Q CA 2.298 57.717 55.803 -0.641 0.000 0.858 337 Q CB -1.251 27.190 28.738 -0.495 0.000 0.932 337 Q HN 0.440 nan 8.270 nan 0.000 0.416 338 P HA -0.154 nan 4.420 nan 0.000 0.218 338 P C 1.304 178.571 177.300 -0.056 0.000 1.149 338 P CA 1.270 64.323 63.100 -0.078 0.000 0.817 338 P CB -0.078 31.598 31.700 -0.041 0.000 0.785 339 L N -0.977 120.208 121.223 -0.063 0.000 2.046 339 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 339 L C 2.901 179.788 176.870 0.029 0.000 1.077 339 L CA 1.301 56.077 54.840 -0.107 0.000 0.747 339 L CB -1.020 40.961 42.059 -0.130 0.000 0.896 339 L HN -0.089 nan 8.230 nan 0.000 0.432 340 L N -0.618 120.705 121.223 0.168 0.000 2.056 340 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 340 L C 2.746 179.784 176.870 0.280 0.000 1.078 340 L CA 1.283 56.322 54.840 0.331 0.000 0.749 340 L CB -0.501 41.809 42.059 0.417 0.000 0.901 340 L HN 0.378 nan 8.230 nan 0.000 0.433 341 Q N -0.224 119.699 119.800 0.205 0.000 2.124 341 Q HA -0.191 4.148 4.340 -0.000 0.000 0.202 341 Q C 2.239 178.322 176.000 0.139 0.000 0.977 341 Q CA 1.974 57.908 55.803 0.219 0.000 0.850 341 Q CB 0.109 28.961 28.738 0.191 0.000 0.901 341 Q HN 0.442 nan 8.270 nan 0.000 0.429 342 S N 0.545 116.291 115.700 0.077 0.000 2.368 342 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 342 S C 2.016 176.655 174.600 0.065 0.000 1.029 342 S CA 0.891 59.116 58.200 0.042 0.000 0.988 342 S CB -0.346 62.841 63.200 -0.021 0.000 0.838 342 S HN 0.573 nan 8.310 nan 0.000 0.462 343 A N 1.542 124.423 122.820 0.102 0.000 1.908 343 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 343 A C 2.149 179.822 177.584 0.148 0.000 1.181 343 A CA 1.926 54.066 52.037 0.172 0.000 0.627 343 A CB -0.740 18.483 19.000 0.373 0.000 0.818 343 A HN 0.601 nan 8.150 nan 0.000 0.445 344 Q N -0.276 119.617 119.800 0.156 0.000 2.046 344 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 344 Q C 1.940 178.002 176.000 0.104 0.000 0.975 344 Q CA 1.465 57.348 55.803 0.132 0.000 0.836 344 Q CB -0.267 28.568 28.738 0.162 0.000 0.896 344 Q HN 0.663 nan 8.270 nan 0.000 0.428 345 L N 0.608 121.890 121.223 0.098 0.000 2.191 345 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 345 L C 2.375 179.280 176.870 0.059 0.000 1.103 345 L CA 1.559 56.445 54.840 0.076 0.000 0.769 345 L CB -0.564 41.536 42.059 0.068 0.000 0.908 345 L HN 0.434 nan 8.230 nan 0.000 0.438 346 T N -4.291 110.298 114.554 0.058 0.000 3.040 346 T HA 0.272 4.622 4.350 -0.000 0.000 0.250 346 T C 1.335 176.064 174.700 0.049 0.000 1.058 346 T CA 0.388 62.516 62.100 0.046 0.000 0.988 346 T CB 0.646 69.536 68.868 0.036 0.000 0.993 346 T HN 0.405 nan 8.240 nan 0.000 0.519 347 G N 2.110 110.946 108.800 0.060 0.000 2.212 347 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.255 347 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.255 347 G C -0.047 174.887 174.900 0.057 0.000 1.062 347 G CA 0.127 45.260 45.100 0.055 0.000 0.815 347 G HN 0.576 nan 8.290 nan 0.000 0.497 348 M N 0.177 119.825 119.600 0.080 0.000 2.202 348 M HA 0.347 4.827 4.480 -0.000 0.000 0.316 348 M C 0.746 177.090 176.300 0.072 0.000 1.138 348 M CA 0.287 55.641 55.300 0.091 0.000 1.151 348 M CB 0.590 33.284 32.600 0.157 0.000 1.422 348 M HN 0.096 nan 8.290 nan 0.000 0.471 349 T N 2.289 116.873 114.554 0.050 0.000 2.743 349 T HA 0.442 4.792 4.350 -0.000 0.000 0.293 349 T C -0.228 174.456 174.700 -0.027 0.000 0.945 349 T CA -0.712 61.391 62.100 0.004 0.000 1.030 349 T CB 0.375 69.237 68.868 -0.009 0.000 0.912 349 T HN 0.525 nan 8.240 nan 0.000 0.483 350 V N 1.942 121.803 119.914 -0.087 0.000 2.975 350 V HA 0.891 5.011 4.120 -0.000 0.000 0.318 350 V C -0.254 175.687 176.094 -0.255 0.000 1.077 350 V CA -0.596 61.568 62.300 -0.226 0.000 1.000 350 V CB 2.091 33.758 31.823 -0.261 0.000 1.066 350 V HN 0.742 nan 8.190 nan 0.000 0.452 351 T N 5.137 119.486 114.554 -0.341 0.000 2.906 351 T HA 0.536 4.886 4.350 -0.000 0.000 0.302 351 T C -0.532 173.923 174.700 -0.409 0.000 1.002 351 T CA -0.203 61.712 62.100 -0.308 0.000 0.988 351 T CB 0.788 69.521 68.868 -0.224 0.000 0.972 351 T HN 0.622 nan 8.240 nan 0.000 0.447 352 I N 4.383 124.643 120.570 -0.517 0.000 2.416 352 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 352 I C 0.219 176.027 176.117 -0.515 0.000 1.051 352 I CA -0.477 60.387 61.300 -0.728 0.000 1.375 352 I CB 0.316 37.605 38.000 -1.185 0.000 1.407 352 I HN 0.600 nan 8.210 nan 0.000 0.516 353 I N 5.291 125.643 120.570 -0.363 0.000 2.406 353 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 353 I C 0.214 176.246 176.117 -0.142 0.000 0.999 353 I CA -0.094 61.077 61.300 -0.216 0.000 1.124 353 I CB 1.886 39.801 38.000 -0.141 0.000 1.289 353 I HN 0.610 nan 8.210 nan 0.000 0.441 354 S N 3.468 119.092 115.700 -0.127 0.000 2.636 354 S HA 0.347 4.817 4.470 -0.000 0.000 0.268 354 S C -0.010 174.560 174.600 -0.050 0.000 1.159 354 S CA -0.674 57.484 58.200 -0.069 0.000 0.815 354 S CB 1.460 64.625 63.200 -0.058 0.000 1.130 354 S HN 0.727 nan 8.310 nan 0.000 0.471 355 N N -0.074 118.610 118.700 -0.027 0.000 2.290 355 N HA 0.046 4.786 4.740 -0.000 0.000 0.179 355 N C 0.001 175.510 175.510 -0.002 0.000 1.016 355 N CA 0.992 54.032 53.050 -0.016 0.000 0.871 355 N CB 0.145 38.626 38.487 -0.010 0.000 0.987 355 N HN 0.692 nan 8.380 nan 0.000 0.431 356 T N -1.893 112.668 114.554 0.011 0.000 2.758 356 T HA 0.374 4.723 4.350 -0.000 0.000 0.285 356 T C 0.229 174.972 174.700 0.072 0.000 0.981 356 T CA -0.827 61.294 62.100 0.035 0.000 0.965 356 T CB 1.339 70.233 68.868 0.043 0.000 0.927 356 T HN 0.049 nan 8.240 nan 0.000 0.448 357 c N 3.052 121.700 118.600 0.080 0.000 2.884 357 c HA 0.352 4.922 4.570 -0.000 0.000 0.287 357 c C 1.421 175.630 174.090 0.198 0.000 1.310 357 c CA -0.572 55.852 56.329 0.157 0.000 1.725 357 c CB -1.786 40.761 42.510 0.063 0.000 2.060 357 c HN 1.004 nan 8.230 nan 0.000 0.618 358 S N 0.635 116.393 115.700 0.097 0.000 2.565 358 S HA 0.286 4.756 4.470 -0.000 0.000 0.276 358 S C 0.116 174.656 174.600 -0.099 0.000 1.326 358 S CA -0.081 58.129 58.200 0.015 0.000 1.045 358 S CB 0.872 64.079 63.200 0.012 0.000 0.918 358 S HN 0.413 nan 8.310 nan 0.000 0.505 359 S N 2.185 117.769 115.700 -0.193 0.000 2.593 359 S HA 0.366 4.836 4.470 -0.000 0.000 0.300 359 S C 1.558 176.031 174.600 -0.211 0.000 1.267 359 S CA 0.906 58.894 58.200 -0.353 0.000 1.065 359 S CB -0.908 62.165 63.200 -0.212 0.000 0.807 359 S HN 2.244 nan 8.310 nan 0.000 0.499 360 G N 3.312 111.976 108.800 -0.227 0.000 2.176 360 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 360 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 360 G C 0.208 175.243 174.900 0.225 0.000 0.986 360 G CA 0.179 45.308 45.100 0.048 0.000 0.643 360 G HN 0.920 nan 8.290 nan 0.000 0.522 361 S N 0.147 115.889 115.700 0.070 0.000 2.617 361 S HA 0.632 5.102 4.470 -0.000 0.000 0.269 361 S C 0.908 175.387 174.600 -0.202 0.000 1.292 361 S CA 0.144 58.406 58.200 0.103 0.000 1.010 361 S CB 1.501 64.774 63.200 0.121 0.000 0.944 361 S HN 1.226 nan 8.310 nan 0.000 0.536 362 G N 0.383 108.875 108.800 -0.514 0.000 2.476 362 G HA2 0.650 4.610 3.960 -0.000 0.000 0.286 362 G HA3 0.650 4.610 3.960 -0.000 0.000 0.286 362 G C -0.914 173.722 174.900 -0.440 0.000 1.177 362 G CA -0.600 43.732 45.100 -1.280 0.000 0.870 362 G HN 0.588 nan 8.290 nan 0.000 0.528 363 F N -1.767 117.831 119.950 -0.586 0.000 2.668 363 F HA 0.724 5.251 4.527 -0.000 0.000 0.309 363 F C -0.034 175.614 175.800 -0.254 0.000 1.117 363 F CA -1.058 56.745 58.000 -0.329 0.000 0.951 363 F CB 1.861 40.689 39.000 -0.287 0.000 1.323 363 F HN 0.689 nan 8.300 nan 0.000 0.451 364 A N 1.170 123.913 122.820 -0.129 0.000 2.622 364 A HA 0.439 4.759 4.320 -0.000 0.000 0.283 364 A C -0.552 177.038 177.584 0.010 0.000 0.998 364 A CA -0.040 51.886 52.037 -0.186 0.000 0.985 364 A CB -0.154 18.753 19.000 -0.156 0.000 1.236 364 A HN 0.783 nan 8.150 nan 0.000 0.559 365 E N -0.119 120.173 120.200 0.152 0.000 2.263 365 E HA 0.551 4.901 4.350 -0.000 0.000 0.268 365 E C -1.952 174.683 176.600 0.057 0.000 0.884 365 E CA -0.417 56.030 56.400 0.080 0.000 0.766 365 E CB 2.519 32.227 29.700 0.014 0.000 1.196 365 E HN 0.300 nan 8.360 nan 0.000 0.416 366 V N 3.608 123.506 119.914 -0.028 0.000 2.932 366 V HA 0.429 4.548 4.120 -0.000 0.000 0.307 366 V C -1.734 174.128 176.094 -0.386 0.000 1.147 366 V CA -0.445 61.703 62.300 -0.253 0.000 0.951 366 V CB 2.064 33.709 31.823 -0.298 0.000 1.031 366 V HN 0.798 nan 8.190 nan 0.000 0.426 367 Q N 3.838 123.370 119.800 -0.446 0.000 2.312 367 Q HA 0.640 4.980 4.340 -0.000 0.000 0.263 367 Q C -1.959 173.752 176.000 -0.481 0.000 0.995 367 Q CA -0.602 55.004 55.803 -0.327 0.000 0.853 367 Q CB 1.797 30.439 28.738 -0.160 0.000 1.300 367 Q HN 0.709 nan 8.270 nan 0.000 0.448 368 F N 2.803 122.744 119.950 -0.014 0.000 2.426 368 F HA 0.496 5.023 4.527 -0.000 0.000 0.348 368 F C 0.324 176.118 175.800 -0.010 0.000 1.124 368 F CA -0.685 57.309 58.000 -0.010 0.000 1.008 368 F CB 1.228 40.230 39.000 0.003 0.000 1.139 368 F HN 0.449 nan 8.300 nan 0.000 0.452 369 N N 0.000 118.778 118.700 0.129 0.000 1.763 369 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 369 N CA 0.000 53.094 53.050 0.073 0.000 0.885 369 N CB 0.000 38.502 38.487 0.025 0.000 1.341 369 N HN 0.000 nan 8.380 nan 0.000 0.667