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_H 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 0.000 177.528 177.584 -0.093 0.000 0.000 301 A CA 0.000 52.000 52.037 -0.062 0.000 0.000 301 A CB 0.000 18.971 19.000 -0.048 0.000 0.000 304 c N 1.146 119.626 118.600 -0.200 0.000 2.466 304 c HA 0.554 5.124 4.570 -0.000 0.000 0.278 304 c C 1.187 175.189 174.090 -0.147 0.000 1.288 304 c CA 0.784 57.004 56.329 -0.182 0.000 1.722 304 c CB -0.654 41.657 42.510 -0.333 0.000 2.017 304 c HN 0.689 nan 8.230 nan 0.000 0.488 305 A N -0.516 122.154 122.820 -0.251 0.000 2.604 305 A HA 0.711 5.031 4.320 -0.000 0.000 0.295 305 A C -1.068 176.401 177.584 -0.190 0.000 1.067 305 A CA -0.454 51.487 52.037 -0.160 0.000 0.683 305 A CB 1.099 20.046 19.000 -0.089 0.000 1.281 305 A HN 0.297 nan 8.150 nan 0.000 0.407 306 K N 0.839 121.166 120.400 -0.123 0.000 2.553 306 K HA 0.635 4.955 4.320 -0.000 0.000 0.250 306 K C -0.254 176.297 176.600 -0.081 0.000 0.953 306 K CA 0.278 56.494 56.287 -0.119 0.000 0.800 306 K CB 1.912 34.353 32.500 -0.099 0.000 1.243 306 K HN 2.109 nan 8.250 nan 0.000 0.435 307 G N 2.294 111.046 108.800 -0.080 0.000 2.345 307 G HA2 0.084 4.044 3.960 -0.000 0.000 0.285 307 G HA3 0.084 4.044 3.960 -0.000 0.000 0.285 307 G C -1.703 173.173 174.900 -0.040 0.000 1.297 307 G CA -0.930 44.141 45.100 -0.049 0.000 0.875 307 G HN 0.335 nan 8.290 nan 0.000 0.506 308 K N -0.055 120.333 120.400 -0.019 0.000 2.168 308 K HA 0.459 4.779 4.320 -0.000 0.000 0.258 308 K C 0.299 176.892 176.600 -0.011 0.000 1.010 308 K CA -0.426 55.860 56.287 -0.001 0.000 0.929 308 K CB 1.163 33.672 32.500 0.015 0.000 0.998 308 K HN 0.434 nan 8.250 nan 0.000 0.479 309 I N 2.254 122.829 120.570 0.009 0.000 2.379 309 I HA -0.031 4.139 4.170 -0.000 0.000 0.290 309 I C 1.827 177.943 176.117 -0.001 0.000 1.063 309 I CA 0.150 61.445 61.300 -0.008 0.000 1.351 309 I CB 0.652 38.680 38.000 0.046 0.000 1.410 309 I HN 0.669 nan 8.210 nan 0.000 0.505 310 E N 6.326 126.491 120.200 -0.059 0.000 2.028 310 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 310 E C -0.304 176.364 176.600 0.113 0.000 0.988 310 E CA 1.219 57.619 56.400 -0.000 0.000 0.799 310 E CB 0.385 30.058 29.700 -0.046 0.000 0.755 310 E HN 0.544 nan 8.360 nan 0.000 0.447 311 F N -1.591 118.378 119.950 0.032 0.000 2.713 311 F HA 0.523 5.050 4.527 -0.000 0.000 0.311 311 F C -1.069 174.736 175.800 0.008 0.000 1.141 311 F CA -1.157 56.858 58.000 0.027 0.000 0.939 311 F CB 0.982 39.989 39.000 0.012 0.000 1.325 311 F HN -0.166 nan 8.300 nan 0.000 0.453 312 S N 0.880 116.805 115.700 0.375 0.000 2.632 312 S HA 0.818 5.288 4.470 -0.000 0.000 0.289 312 S C -1.521 173.138 174.600 0.098 0.000 1.115 312 S CA -0.886 57.364 58.200 0.083 0.000 0.889 312 S CB 2.365 65.588 63.200 0.040 0.000 1.116 312 S HN 1.077 nan 8.310 nan 0.000 0.486 313 K N 0.710 120.952 120.400 -0.265 0.000 2.565 313 K HA 0.320 4.640 4.320 -0.000 0.000 0.251 313 K C -2.309 174.173 176.600 -0.197 0.000 0.956 313 K CA -0.606 55.625 56.287 -0.093 0.000 0.809 313 K CB 1.677 34.218 32.500 0.068 0.000 1.267 313 K HN 0.779 nan 8.250 nan 0.000 0.438 314 Y N 4.547 124.846 120.300 -0.002 0.000 2.350 314 Y HA 0.330 4.880 4.550 -0.000 0.000 0.340 314 Y C -0.466 175.506 175.900 0.121 0.000 1.006 314 Y CA -0.215 58.007 58.100 0.203 0.000 1.166 314 Y CB 0.701 39.353 38.460 0.319 0.000 1.168 314 Y HN 0.547 nan 8.280 nan 0.000 0.502 315 N N 4.537 123.101 118.700 -0.226 0.000 2.476 315 N HA 0.041 4.780 4.740 -0.000 0.000 0.275 315 N C 0.783 176.230 175.510 -0.106 0.000 1.190 315 N CA -0.337 52.642 53.050 -0.119 0.000 0.977 315 N CB 1.226 39.629 38.487 -0.140 0.000 1.200 315 N HN 0.864 nan 8.380 nan 0.000 0.515 316 E N 0.359 120.558 120.200 -0.000 0.000 2.153 316 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 316 E C -0.004 176.610 176.600 0.022 0.000 0.988 316 E CA 1.299 57.731 56.400 0.053 0.000 0.811 316 E CB 0.081 29.803 29.700 0.036 0.000 0.746 316 E HN 0.567 nan 8.360 nan 0.000 0.466 317 D N -0.536 119.834 120.400 -0.051 0.000 2.336 317 D HA -0.080 4.559 4.640 -0.000 0.000 0.229 317 D C -0.019 176.260 176.300 -0.035 0.000 1.061 317 D CA 0.119 54.091 54.000 -0.047 0.000 0.875 317 D CB -0.127 40.605 40.800 -0.113 0.000 0.904 317 D HN 0.112 nan 8.370 nan 0.000 0.525 318 N N -0.691 117.964 118.700 -0.074 0.000 2.925 318 N HA -0.147 4.593 4.740 -0.000 0.000 0.244 318 N C -0.250 175.142 175.510 -0.197 0.000 1.000 318 N CA 1.326 54.343 53.050 -0.055 0.000 0.895 318 N CB -2.120 36.617 38.487 0.417 0.000 1.119 318 N HN 0.631 nan 8.380 nan 0.000 0.569 319 T N -2.404 112.016 114.554 -0.222 0.000 2.862 319 T HA 0.659 5.009 4.350 -0.000 0.000 0.276 319 T C -0.182 174.514 174.700 -0.007 0.000 0.974 319 T CA -0.596 61.442 62.100 -0.104 0.000 0.966 319 T CB 1.800 70.639 68.868 -0.047 0.000 1.072 319 T HN 0.115 nan 8.240 nan 0.000 0.538 320 F N 0.264 120.200 119.950 -0.024 0.000 2.547 320 F HA 0.560 5.086 4.527 -0.000 0.000 0.316 320 F C -0.476 175.441 175.800 0.195 0.000 1.121 320 F CA -0.471 57.566 58.000 0.063 0.000 0.911 320 F CB 2.190 41.253 39.000 0.106 0.000 1.179 320 F HN 0.748 nan 8.300 nan 0.000 0.443 321 T N 5.459 119.891 114.554 -0.204 0.000 2.856 321 T HA 0.686 5.036 4.350 -0.000 0.000 0.283 321 T C -0.957 173.652 174.700 -0.151 0.000 1.008 321 T CA -0.584 61.521 62.100 0.007 0.000 0.997 321 T CB 1.532 70.447 68.868 0.078 0.000 0.992 321 T HN 0.558 nan 8.240 nan 0.000 0.454 322 V N 0.355 120.277 119.914 0.014 0.000 2.876 322 V HA 0.761 4.881 4.120 -0.000 0.000 0.312 322 V C -0.852 175.102 176.094 -0.234 0.000 1.085 322 V CA -1.198 61.038 62.300 -0.107 0.000 0.945 322 V CB 2.072 33.934 31.823 0.064 0.000 1.017 322 V HN 0.799 nan 8.190 nan 0.000 0.428 323 K N 2.347 122.441 120.400 -0.511 0.000 2.339 323 K HA 0.794 5.114 4.320 -0.000 0.000 0.264 323 K C -1.756 174.694 176.600 -0.250 0.000 0.986 323 K CA -0.542 55.446 56.287 -0.499 0.000 0.866 323 K CB 1.880 33.777 32.500 -1.005 0.000 1.103 323 K HN 0.759 nan 8.250 nan 0.000 0.441 324 V N 2.960 122.817 119.914 -0.095 0.000 2.577 324 V HA 0.210 4.330 4.120 -0.000 0.000 0.303 324 V C -0.172 175.918 176.094 -0.007 0.000 1.042 324 V CA -0.831 61.436 62.300 -0.054 0.000 0.872 324 V CB 1.587 33.363 31.823 -0.078 0.000 0.998 324 V HN 0.982 nan 8.190 nan 0.000 0.423 325 S N 3.601 119.286 115.700 -0.025 0.000 3.706 325 S HA -0.184 4.286 4.470 -0.000 0.000 0.363 325 S C 1.460 176.054 174.600 -0.010 0.000 0.999 325 S CA 1.437 59.630 58.200 -0.011 0.000 1.143 325 S CB -1.267 61.932 63.200 -0.002 0.000 0.902 325 S HN 2.360 nan 8.310 nan 0.000 0.476 326 G N -0.066 108.718 108.800 -0.026 0.000 2.189 326 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.267 326 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.267 326 G C -0.018 174.848 174.900 -0.058 0.000 0.975 326 G CA 0.880 45.964 45.100 -0.027 0.000 0.644 326 G HN 0.746 nan 8.290 nan 0.000 0.537 327 R N 0.356 120.808 120.500 -0.080 0.000 2.637 327 R HA 0.550 4.889 4.340 -0.000 0.000 0.291 327 R C -0.416 175.681 176.300 -0.338 0.000 0.963 327 R CA -0.716 55.259 56.100 -0.208 0.000 0.901 327 R CB 1.432 31.595 30.300 -0.227 0.000 1.160 327 R HN 0.374 nan 8.270 nan 0.000 0.457 328 E N 1.939 121.885 120.200 -0.423 0.000 2.231 328 E HA 0.299 4.649 4.350 -0.000 0.000 0.277 328 E C -1.170 175.109 176.600 -0.534 0.000 0.999 328 E CA -0.417 55.784 56.400 -0.332 0.000 0.827 328 E CB 1.388 31.015 29.700 -0.122 0.000 1.101 328 E HN 0.368 nan 8.360 nan 0.000 0.393 329 Y N 1.344 121.669 120.300 0.043 0.000 2.524 329 Y HA 0.399 4.949 4.550 -0.000 0.000 0.347 329 Y C -0.470 175.649 175.900 0.365 0.000 1.005 329 Y CA -1.100 57.084 58.100 0.139 0.000 1.025 329 Y CB 1.336 39.769 38.460 -0.045 0.000 1.275 329 Y HN 0.524 nan 8.280 nan 0.000 0.460 330 W N 0.352 121.903 121.300 0.418 0.000 2.820 330 W HA 0.842 5.502 4.660 -0.000 0.000 0.350 330 W C -1.594 174.842 176.519 -0.137 0.000 1.116 330 W CA -1.177 56.277 57.345 0.182 0.000 1.146 330 W CB 1.567 31.051 29.460 0.041 0.000 1.433 330 W HN 0.576 nan 8.180 nan 0.000 0.561 331 T N 0.697 115.190 114.554 -0.102 0.000 2.923 331 T HA 0.220 4.570 4.350 -0.000 0.000 0.311 331 T C -0.232 174.402 174.700 -0.111 0.000 1.183 331 T CA -0.482 61.298 62.100 -0.533 0.000 1.020 331 T CB 0.974 69.217 68.868 -1.042 0.000 1.165 331 T HN 0.508 nan 8.240 nan 0.000 0.482 332 N N 1.730 120.319 118.700 -0.185 0.000 2.214 332 N HA 0.163 4.903 4.740 -0.000 0.000 0.214 332 N C -0.095 175.097 175.510 -0.530 0.000 1.132 332 N CA -0.490 52.387 53.050 -0.288 0.000 0.856 332 N CB 0.266 38.643 38.487 -0.183 0.000 1.020 332 N HN 0.184 nan 8.380 nan 0.000 0.509 333 R N 0.805 121.079 120.500 -0.377 0.000 2.248 333 R HA 0.100 4.440 4.340 -0.000 0.000 0.337 333 R C 0.256 176.455 176.300 -0.167 0.000 1.085 333 R CA -0.375 55.550 56.100 -0.292 0.000 0.934 333 R CB -0.654 29.539 30.300 -0.177 0.000 1.034 333 R HN 0.420 nan 8.270 nan 0.000 0.465 334 W N 2.315 123.612 121.300 -0.005 0.000 2.290 334 W HA -0.328 4.332 4.660 -0.000 0.000 0.323 334 W C 1.538 178.042 176.519 -0.026 0.000 1.260 334 W CA 1.354 58.699 57.345 -0.001 0.000 1.266 334 W CB -0.402 29.065 29.460 0.012 0.000 1.149 334 W HN 0.552 nan 8.180 nan 0.000 0.482 335 N N 0.475 119.317 118.700 0.238 0.000 2.258 335 N HA -0.177 4.563 4.740 -0.000 0.000 0.187 335 N C 1.489 177.041 175.510 0.069 0.000 1.012 335 N CA 1.468 54.593 53.050 0.124 0.000 0.870 335 N CB -0.809 37.737 38.487 0.097 0.000 0.977 335 N HN 0.199 nan 8.380 nan 0.000 0.434 336 L N 0.317 121.573 121.223 0.055 0.000 2.313 336 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 336 L C 2.224 179.074 176.870 -0.034 0.000 1.119 336 L CA 0.694 55.574 54.840 0.066 0.000 0.809 336 L CB -0.292 41.821 42.059 0.090 0.000 0.933 336 L HN 0.255 nan 8.230 nan 0.000 0.449 337 Q N 0.341 120.039 119.800 -0.170 0.000 2.014 337 Q HA -0.217 4.123 4.340 -0.000 0.000 0.207 337 Q C -0.485 175.304 176.000 -0.352 0.000 0.993 337 Q CA 2.232 57.707 55.803 -0.547 0.000 0.850 337 Q CB -1.078 27.435 28.738 -0.375 0.000 0.916 337 Q HN 0.420 nan 8.270 nan 0.000 0.417 338 P HA -0.151 nan 4.420 nan 0.000 0.217 338 P C 1.242 178.512 177.300 -0.049 0.000 1.151 338 P CA 1.260 64.316 63.100 -0.074 0.000 0.828 338 P CB -0.077 31.598 31.700 -0.042 0.000 0.788 339 L N -1.067 120.129 121.223 -0.045 0.000 2.046 339 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 339 L C 2.868 179.767 176.870 0.048 0.000 1.077 339 L CA 1.221 56.011 54.840 -0.083 0.000 0.747 339 L CB -1.047 40.950 42.059 -0.104 0.000 0.896 339 L HN -0.103 nan 8.230 nan 0.000 0.432 340 L N -0.600 120.730 121.223 0.178 0.000 2.056 340 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 340 L C 2.756 179.793 176.870 0.277 0.000 1.078 340 L CA 1.214 56.255 54.840 0.336 0.000 0.749 340 L CB -0.461 41.854 42.059 0.427 0.000 0.901 340 L HN 0.365 nan 8.230 nan 0.000 0.433 341 Q N -0.162 119.752 119.800 0.189 0.000 2.050 341 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 341 Q C 2.279 178.361 176.000 0.136 0.000 0.980 341 Q CA 2.095 58.022 55.803 0.206 0.000 0.840 341 Q CB 0.077 28.913 28.738 0.163 0.000 0.898 341 Q HN 0.434 nan 8.270 nan 0.000 0.424 342 S N 0.612 116.356 115.700 0.073 0.000 2.383 342 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 342 S C 1.986 176.622 174.600 0.061 0.000 1.030 342 S CA 1.012 59.235 58.200 0.038 0.000 1.002 342 S CB -0.381 62.804 63.200 -0.025 0.000 0.829 342 S HN 0.574 nan 8.310 nan 0.000 0.467 343 A N 1.333 124.215 122.820 0.103 0.000 1.902 343 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 343 A C 2.145 179.814 177.584 0.143 0.000 1.181 343 A CA 1.712 53.846 52.037 0.162 0.000 0.623 343 A CB -0.675 18.535 19.000 0.348 0.000 0.818 343 A HN 0.576 nan 8.150 nan 0.000 0.443 344 Q N -0.424 119.470 119.800 0.156 0.000 2.079 344 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 344 Q C 2.000 178.064 176.000 0.106 0.000 0.974 344 Q CA 1.327 57.212 55.803 0.136 0.000 0.840 344 Q CB -0.227 28.614 28.738 0.172 0.000 0.898 344 Q HN 0.655 nan 8.270 nan 0.000 0.430 345 L N 0.445 121.728 121.223 0.100 0.000 2.042 345 L HA -0.160 4.179 4.340 -0.000 0.000 0.210 345 L C 2.556 179.461 176.870 0.059 0.000 1.076 345 L CA 1.813 56.698 54.840 0.075 0.000 0.749 345 L CB -0.475 41.623 42.059 0.065 0.000 0.893 345 L HN 0.446 nan 8.230 nan 0.000 0.432 346 T N -3.467 111.120 114.554 0.055 0.000 3.107 346 T HA 0.219 4.569 4.350 -0.000 0.000 0.249 346 T C 1.228 175.957 174.700 0.048 0.000 1.096 346 T CA 0.306 62.432 62.100 0.043 0.000 1.012 346 T CB 0.234 69.122 68.868 0.033 0.000 0.977 346 T HN 0.462 nan 8.240 nan 0.000 0.527 347 G N 2.162 110.998 108.800 0.059 0.000 2.298 347 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.287 347 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.287 347 G C -0.076 174.858 174.900 0.056 0.000 1.075 347 G CA 0.197 45.330 45.100 0.055 0.000 0.960 347 G HN 0.610 nan 8.290 nan 0.000 0.502 348 M N 0.239 119.886 119.600 0.078 0.000 2.255 348 M HA 0.310 4.790 4.480 -0.000 0.000 0.336 348 M C 0.791 177.134 176.300 0.072 0.000 1.135 348 M CA 0.065 55.418 55.300 0.088 0.000 1.145 348 M CB 0.784 33.474 32.600 0.149 0.000 1.473 348 M HN 0.113 nan 8.290 nan 0.000 0.462 349 T N 2.730 117.314 114.554 0.050 0.000 2.761 349 T HA 0.405 4.755 4.350 -0.000 0.000 0.296 349 T C -0.138 174.552 174.700 -0.016 0.000 0.934 349 T CA -0.685 61.420 62.100 0.009 0.000 1.091 349 T CB 0.133 68.998 68.868 -0.005 0.000 0.896 349 T HN 0.527 nan 8.240 nan 0.000 0.515 350 V N 1.757 121.627 119.914 -0.075 0.000 2.850 350 V HA 0.850 4.970 4.120 -0.000 0.000 0.315 350 V C -0.125 175.823 176.094 -0.243 0.000 1.064 350 V CA -0.722 61.457 62.300 -0.202 0.000 0.979 350 V CB 2.019 33.689 31.823 -0.255 0.000 1.039 350 V HN 0.737 nan 8.190 nan 0.000 0.452 351 T N 5.467 119.828 114.554 -0.323 0.000 2.815 351 T HA 0.567 4.917 4.350 -0.000 0.000 0.289 351 T C -0.397 174.057 174.700 -0.409 0.000 1.000 351 T CA -0.220 61.699 62.100 -0.301 0.000 0.958 351 T CB 0.866 69.603 68.868 -0.219 0.000 0.944 351 T HN 0.591 nan 8.240 nan 0.000 0.442 352 I N 4.448 124.710 120.570 -0.512 0.000 2.416 352 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 352 I C 0.195 176.004 176.117 -0.512 0.000 1.051 352 I CA -0.576 60.290 61.300 -0.724 0.000 1.375 352 I CB 0.279 37.575 38.000 -1.174 0.000 1.407 352 I HN 0.602 nan 8.210 nan 0.000 0.516 353 I N 5.425 125.777 120.570 -0.364 0.000 2.389 353 I HA 0.420 4.590 4.170 -0.000 0.000 0.288 353 I C 0.218 176.248 176.117 -0.145 0.000 0.999 353 I CA -0.066 61.104 61.300 -0.217 0.000 1.129 353 I CB 1.795 39.707 38.000 -0.146 0.000 1.288 353 I HN 0.606 nan 8.210 nan 0.000 0.444 354 S N 3.614 119.235 115.700 -0.132 0.000 2.672 354 S HA 0.380 4.850 4.470 -0.000 0.000 0.271 354 S C 0.046 174.613 174.600 -0.055 0.000 1.171 354 S CA -0.652 57.503 58.200 -0.076 0.000 0.817 354 S CB 1.578 64.741 63.200 -0.061 0.000 1.150 354 S HN 0.707 nan 8.310 nan 0.000 0.478 355 N N -0.189 118.491 118.700 -0.034 0.000 2.368 355 N HA 0.074 4.814 4.740 -0.000 0.000 0.176 355 N C -0.230 175.276 175.510 -0.005 0.000 1.021 355 N CA 0.858 53.896 53.050 -0.021 0.000 0.888 355 N CB 0.244 38.721 38.487 -0.017 0.000 0.995 355 N HN 0.682 nan 8.380 nan 0.000 0.437 356 T N -1.926 112.633 114.554 0.008 0.000 2.772 356 T HA 0.364 4.714 4.350 -0.000 0.000 0.288 356 T C 0.247 174.991 174.700 0.073 0.000 0.994 356 T CA -0.812 61.308 62.100 0.034 0.000 0.951 356 T CB 1.248 70.141 68.868 0.041 0.000 0.933 356 T HN 0.033 nan 8.240 nan 0.000 0.447 357 c N 2.887 121.535 118.600 0.080 0.000 2.906 357 c HA 0.329 4.899 4.570 -0.000 0.000 0.274 357 c C 1.526 175.731 174.090 0.192 0.000 1.257 357 c CA -0.477 55.947 56.329 0.157 0.000 1.695 357 c CB -1.664 40.890 42.510 0.073 0.000 1.958 357 c HN 1.006 nan 8.230 nan 0.000 0.619 358 S N 0.710 116.466 115.700 0.093 0.000 2.564 358 S HA 0.254 4.724 4.470 -0.000 0.000 0.278 358 S C 0.119 174.673 174.600 -0.077 0.000 1.333 358 S CA -0.076 58.136 58.200 0.019 0.000 1.048 358 S CB 0.789 63.998 63.200 0.016 0.000 0.900 358 S HN 0.406 nan 8.310 nan 0.000 0.505 359 S N 2.022 117.619 115.700 -0.172 0.000 2.558 359 S HA 0.392 4.862 4.470 -0.000 0.000 0.293 359 S C 1.522 176.021 174.600 -0.169 0.000 1.292 359 S CA 0.810 58.820 58.200 -0.316 0.000 1.063 359 S CB -0.883 62.193 63.200 -0.207 0.000 0.831 359 S HN 2.251 nan 8.310 nan 0.000 0.499 360 G N 3.303 112.001 108.800 -0.171 0.000 2.175 360 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 360 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 360 G C 0.166 175.224 174.900 0.263 0.000 0.982 360 G CA 0.167 45.315 45.100 0.080 0.000 0.641 360 G HN 0.905 nan 8.290 nan 0.000 0.527 361 S N 0.020 115.794 115.700 0.123 0.000 2.632 361 S HA 0.668 5.138 4.470 -0.000 0.000 0.271 361 S C 0.905 175.404 174.600 -0.168 0.000 1.260 361 S CA 0.088 58.373 58.200 0.142 0.000 1.010 361 S CB 1.584 64.864 63.200 0.133 0.000 0.965 361 S HN 1.215 nan 8.310 nan 0.000 0.534 362 G N 0.352 108.835 108.800 -0.527 0.000 2.476 362 G HA2 0.643 4.602 3.960 -0.000 0.000 0.286 362 G HA3 0.643 4.602 3.960 -0.000 0.000 0.286 362 G C -0.895 173.714 174.900 -0.484 0.000 1.177 362 G CA -0.575 43.720 45.100 -1.342 0.000 0.870 362 G HN 0.597 nan 8.290 nan 0.000 0.528 363 F N -1.995 117.591 119.950 -0.607 0.000 2.668 363 F HA 0.718 5.245 4.527 -0.000 0.000 0.309 363 F C -0.046 175.585 175.800 -0.280 0.000 1.117 363 F CA -1.002 56.788 58.000 -0.351 0.000 0.951 363 F CB 1.836 40.651 39.000 -0.310 0.000 1.323 363 F HN 0.711 nan 8.300 nan 0.000 0.451 364 A N 1.168 123.891 122.820 -0.163 0.000 2.596 364 A HA 0.430 4.750 4.320 -0.000 0.000 0.276 364 A C -0.581 176.994 177.584 -0.016 0.000 0.962 364 A CA -0.045 51.871 52.037 -0.202 0.000 1.010 364 A CB -0.171 18.713 19.000 -0.193 0.000 1.220 364 A HN 0.787 nan 8.150 nan 0.000 0.549 365 E N -0.190 120.075 120.200 0.109 0.000 2.275 365 E HA 0.581 4.931 4.350 -0.000 0.000 0.270 365 E C -1.900 174.714 176.600 0.024 0.000 0.882 365 E CA -0.483 55.945 56.400 0.048 0.000 0.758 365 E CB 2.612 32.306 29.700 -0.010 0.000 1.195 365 E HN 0.349 nan 8.360 nan 0.000 0.419 366 V N 3.535 123.410 119.914 -0.065 0.000 3.000 366 V HA 0.400 4.520 4.120 -0.000 0.000 0.300 366 V C -1.886 173.983 176.094 -0.375 0.000 1.251 366 V CA -0.446 61.689 62.300 -0.276 0.000 0.972 366 V CB 2.034 33.651 31.823 -0.343 0.000 1.065 366 V HN 0.805 nan 8.190 nan 0.000 0.431 367 Q N 4.243 123.789 119.800 -0.423 0.000 2.312 367 Q HA 0.650 4.990 4.340 -0.000 0.000 0.263 367 Q C -2.051 173.694 176.000 -0.425 0.000 0.995 367 Q CA -0.605 55.021 55.803 -0.295 0.000 0.853 367 Q CB 1.899 30.551 28.738 -0.143 0.000 1.300 367 Q HN 0.698 nan 8.270 nan 0.000 0.448 368 F N 3.007 122.948 119.950 -0.016 0.000 2.402 368 F HA 0.476 5.003 4.527 -0.000 0.000 0.355 368 F C 0.265 176.058 175.800 -0.012 0.000 1.123 368 F CA -0.704 57.289 58.000 -0.011 0.000 1.021 368 F CB 1.190 40.191 39.000 0.002 0.000 1.160 368 F HN 0.479 nan 8.300 nan 0.000 0.451 369 N N 0.000 118.776 118.700 0.127 0.000 1.763 369 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 369 N CA 0.000 53.095 53.050 0.075 0.000 0.885 369 N CB 0.000 38.503 38.487 0.026 0.000 1.341 369 N HN 0.000 nan 8.380 nan 0.000 0.667