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 3hls_1_B DATA FIRST_RESID 346 DATA SEQUENCE HXATRDLVLL GEQFREEYKL TQELEXLTDR LQLTLRALED EKKKTDTLLY DATA SEQUENCE SVLPPSVANE LRH 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 346 H HA 0.000 nan 4.556 nan 0.000 0.296 346 H C 0.000 175.323 175.328 -0.009 0.000 0.993 346 H CA 0.000 56.045 56.048 -0.006 0.000 1.023 346 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 349 T N 0.134 114.687 114.554 -0.001 0.000 2.746 349 T HA -0.126 4.224 4.350 0.001 0.000 0.267 349 T C 1.961 176.653 174.700 -0.013 0.000 1.039 349 T CA 1.719 63.814 62.100 -0.007 0.000 1.142 349 T CB -0.286 68.579 68.868 -0.005 0.000 0.866 349 T HN 0.628 nan 8.240 nan 0.000 0.444 350 R N 1.163 121.656 120.500 -0.011 0.000 2.094 350 R HA -0.169 4.172 4.340 0.001 0.000 0.239 350 R C 1.904 178.189 176.300 -0.025 0.000 1.137 350 R CA 2.085 58.176 56.100 -0.015 0.000 0.943 350 R CB -0.374 29.920 30.300 -0.011 0.000 0.850 350 R HN 0.399 nan 8.270 nan 0.000 0.433 351 D N 0.504 120.891 120.400 -0.021 0.000 2.144 351 D HA -0.170 4.470 4.640 0.001 0.000 0.200 351 D C 1.939 178.203 176.300 -0.059 0.000 0.978 351 D CA 0.863 54.844 54.000 -0.033 0.000 0.833 351 D CB -0.132 40.659 40.800 -0.015 0.000 0.961 351 D HN 0.211 nan 8.370 nan 0.000 0.470 352 L N 0.963 122.156 121.223 -0.049 0.000 2.027 352 L HA -0.124 4.216 4.340 0.001 0.000 0.206 352 L C 2.314 179.137 176.870 -0.079 0.000 1.074 352 L CA 1.226 56.027 54.840 -0.064 0.000 0.745 352 L CB -0.422 41.614 42.059 -0.038 0.000 0.898 352 L HN -0.182 nan 8.230 nan 0.000 0.433 353 V N -0.216 119.666 119.914 -0.054 0.000 2.343 353 V HA -0.308 3.813 4.120 0.001 0.000 0.247 353 V C 2.539 178.591 176.094 -0.070 0.000 1.051 353 V CA 2.094 64.365 62.300 -0.049 0.000 1.036 353 V CB -0.546 31.260 31.823 -0.029 0.000 0.654 353 V HN 0.440 nan 8.190 nan 0.000 0.451 354 L N -1.023 120.156 121.223 -0.073 0.000 2.201 354 L HA -0.135 4.205 4.340 0.001 0.000 0.212 354 L C 2.358 179.144 176.870 -0.141 0.000 1.105 354 L CA 0.853 55.645 54.840 -0.080 0.000 0.775 354 L CB -0.435 41.589 42.059 -0.058 0.000 0.913 354 L HN 0.337 nan 8.230 nan 0.000 0.440 355 L N 0.144 121.244 121.223 -0.206 0.000 2.056 355 L HA -0.035 4.306 4.340 0.001 0.000 0.207 355 L C 2.399 178.924 176.870 -0.575 0.000 1.078 355 L CA 1.972 56.569 54.840 -0.405 0.000 0.749 355 L CB -1.026 40.787 42.059 -0.409 0.000 0.901 355 L HN 0.120 nan 8.230 nan 0.000 0.433 356 G N -1.017 107.584 108.800 -0.331 0.000 2.469 356 G HA2 -0.266 3.695 3.960 0.001 0.000 0.219 356 G HA3 -0.266 3.695 3.960 0.001 0.000 0.219 356 G C 1.445 176.303 174.900 -0.069 0.000 1.150 356 G CA 0.774 45.770 45.100 -0.173 0.000 0.763 356 G HN 0.409 nan 8.290 nan 0.000 0.561 357 E N 0.210 120.369 120.200 -0.068 0.000 2.106 357 E HA -0.073 4.277 4.350 0.001 0.000 0.192 357 E C 2.781 179.385 176.600 0.007 0.000 0.984 357 E CA 0.589 56.982 56.400 -0.010 0.000 0.806 357 E CB -0.233 29.457 29.700 -0.016 0.000 0.750 357 E HN 0.350 nan 8.360 nan 0.000 0.458 358 Q N -0.228 119.540 119.800 -0.054 0.000 2.084 358 Q HA -0.106 4.234 4.340 0.001 0.000 0.202 358 Q C 2.100 178.193 176.000 0.155 0.000 0.978 358 Q CA 0.883 56.688 55.803 0.002 0.000 0.844 358 Q CB -0.432 28.269 28.738 -0.062 0.000 0.898 358 Q HN 0.291 nan 8.270 nan 0.000 0.426 359 F N 0.768 120.713 119.950 -0.009 0.000 2.171 359 F HA -0.106 4.422 4.527 0.001 0.000 0.300 359 F C 2.437 178.260 175.800 0.038 0.000 1.090 359 F CA 0.991 58.967 58.000 -0.040 0.000 1.293 359 F CB -0.838 38.169 39.000 0.011 0.000 1.013 359 F HN 0.166 nan 8.300 nan 0.000 0.486 360 R N 0.583 121.269 120.500 0.310 0.000 2.092 360 R HA -0.133 4.208 4.340 0.001 0.000 0.231 360 R C 1.930 178.347 176.300 0.196 0.000 1.119 360 R CA 1.347 57.615 56.100 0.279 0.000 0.970 360 R CB -0.121 30.285 30.300 0.176 0.000 0.864 360 R HN 0.086 nan 8.270 nan 0.000 0.440 361 E N 1.001 121.278 120.200 0.128 0.000 2.106 361 E HA -0.174 4.177 4.350 0.001 0.000 0.192 361 E C 1.830 178.474 176.600 0.073 0.000 0.984 361 E CA 1.260 57.711 56.400 0.085 0.000 0.806 361 E CB -0.066 29.668 29.700 0.057 0.000 0.750 361 E HN 0.536 nan 8.360 nan 0.000 0.458 362 E N -0.335 119.895 120.200 0.051 0.000 2.106 362 E HA -0.162 4.188 4.350 0.001 0.000 0.192 362 E C 1.939 178.524 176.600 -0.025 0.000 0.984 362 E CA 0.634 57.021 56.400 -0.021 0.000 0.806 362 E CB -0.154 29.492 29.700 -0.090 0.000 0.750 362 E HN 0.260 nan 8.360 nan 0.000 0.458 363 Y N 1.442 121.765 120.300 0.038 0.000 2.181 363 Y HA -0.172 4.379 4.550 0.000 0.000 0.288 363 Y C 2.123 178.034 175.900 0.018 0.000 1.146 363 Y CA 1.102 59.214 58.100 0.020 0.000 1.164 363 Y CB -0.150 38.326 38.460 0.026 0.000 0.982 363 Y HN -0.087 nan 8.280 nan 0.000 0.515 364 K N -0.174 120.339 120.400 0.187 0.000 2.103 364 K HA -0.182 4.138 4.320 0.001 0.000 0.207 364 K C 1.972 178.619 176.600 0.077 0.000 1.048 364 K CA 1.525 57.876 56.287 0.107 0.000 0.930 364 K CB -0.435 32.112 32.500 0.079 0.000 0.716 364 K HN 0.305 nan 8.250 nan 0.000 0.444 365 L N 0.651 121.913 121.223 0.065 0.000 2.156 365 L HA -0.131 4.209 4.340 0.001 0.000 0.208 365 L C 2.660 179.554 176.870 0.039 0.000 1.095 365 L CA 1.415 56.279 54.840 0.040 0.000 0.770 365 L CB -0.787 41.286 42.059 0.023 0.000 0.914 365 L HN 0.381 nan 8.230 nan 0.000 0.439 366 T N -3.665 110.921 114.554 0.054 0.000 2.985 366 T HA -0.217 4.133 4.350 0.001 0.000 0.266 366 T C 1.750 176.488 174.700 0.062 0.000 1.076 366 T CA 0.854 62.986 62.100 0.053 0.000 1.135 366 T CB -0.141 68.761 68.868 0.057 0.000 0.890 366 T HN 0.303 nan 8.240 nan 0.000 0.480 367 Q N 0.973 120.820 119.800 0.078 0.000 2.084 367 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 367 Q C 2.355 178.376 176.000 0.036 0.000 0.978 367 Q CA 1.913 57.750 55.803 0.055 0.000 0.844 367 Q CB -0.179 28.592 28.738 0.054 0.000 0.898 367 Q HN 0.670 nan 8.270 nan 0.000 0.426 368 E N 0.198 120.419 120.200 0.035 0.000 2.106 368 E HA -0.150 4.200 4.350 0.001 0.000 0.192 368 E C 1.914 178.526 176.600 0.020 0.000 0.984 368 E CA 1.038 57.453 56.400 0.025 0.000 0.806 368 E CB -0.200 29.515 29.700 0.023 0.000 0.750 368 E HN 0.449 nan 8.360 nan 0.000 0.458 369 L N 0.461 121.696 121.223 0.021 0.000 2.083 369 L HA -0.097 4.243 4.340 0.001 0.000 0.209 369 L C 1.318 178.198 176.870 0.016 0.000 1.083 369 L CA 0.839 55.689 54.840 0.016 0.000 0.752 369 L CB -0.375 41.693 42.059 0.015 0.000 0.899 369 L HN 0.171 nan 8.230 nan 0.000 0.433 373 T N -0.261 114.298 114.554 0.008 0.000 2.904 373 T HA -0.100 4.250 4.350 0.001 0.000 0.267 373 T C 1.126 175.830 174.700 0.006 0.000 1.059 373 T CA 1.574 63.678 62.100 0.006 0.000 1.137 373 T CB -0.103 68.769 68.868 0.007 0.000 0.879 373 T HN 0.194 nan 8.240 nan 0.000 0.467 374 D N 0.953 121.357 120.400 0.006 0.000 2.097 374 D HA -0.068 4.573 4.640 0.001 0.000 0.195 374 D C 2.364 178.667 176.300 0.005 0.000 0.989 374 D CA 0.961 54.965 54.000 0.005 0.000 0.827 374 D CB -0.194 40.609 40.800 0.006 0.000 0.966 374 D HN 0.102 nan 8.370 nan 0.000 0.456 375 R N 0.594 121.098 120.500 0.005 0.000 2.092 375 R HA -0.049 4.292 4.340 0.001 0.000 0.231 375 R C 2.107 178.410 176.300 0.005 0.000 1.119 375 R CA 0.631 56.734 56.100 0.005 0.000 0.970 375 R CB -0.977 29.326 30.300 0.005 0.000 0.864 375 R HN 0.134 nan 8.270 nan 0.000 0.440 376 L N 0.870 122.096 121.223 0.005 0.000 2.042 376 L HA -0.159 4.181 4.340 0.001 0.000 0.210 376 L C 2.051 178.924 176.870 0.004 0.000 1.076 376 L CA 1.902 56.745 54.840 0.004 0.000 0.749 376 L CB -0.501 41.561 42.059 0.004 0.000 0.893 376 L HN 0.318 nan 8.230 nan 0.000 0.432 377 Q N -1.110 118.692 119.800 0.004 0.000 2.167 377 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 377 Q C 2.313 178.315 176.000 0.004 0.000 0.970 377 Q CA 1.424 57.229 55.803 0.004 0.000 0.855 377 Q CB -0.126 28.614 28.738 0.004 0.000 0.911 377 Q HN 0.520 nan 8.270 nan 0.000 0.438 378 L N -0.146 121.080 121.223 0.004 0.000 2.109 378 L HA -0.139 4.201 4.340 0.001 0.000 0.207 378 L C 2.306 179.178 176.870 0.004 0.000 1.086 378 L CA 1.089 55.931 54.840 0.004 0.000 0.760 378 L CB -0.312 41.749 42.059 0.004 0.000 0.910 378 L HN 0.199 nan 8.230 nan 0.000 0.437 379 T N -0.029 114.527 114.554 0.004 0.000 2.857 379 T HA -0.102 4.249 4.350 0.001 0.000 0.266 379 T C 1.962 176.665 174.700 0.005 0.000 1.048 379 T CA 0.898 63.001 62.100 0.004 0.000 1.139 379 T CB -0.114 68.756 68.868 0.004 0.000 0.874 379 T HN 0.170 nan 8.240 nan 0.000 0.455 380 L N 0.678 121.903 121.223 0.005 0.000 2.046 380 L HA -0.089 4.252 4.340 0.001 0.000 0.208 380 L C 2.861 179.734 176.870 0.005 0.000 1.077 380 L CA 1.375 56.218 54.840 0.005 0.000 0.747 380 L CB -0.430 41.632 42.059 0.005 0.000 0.896 380 L HN 0.179 nan 8.230 nan 0.000 0.432 381 R N 0.301 120.804 120.500 0.005 0.000 2.096 381 R HA -0.177 4.163 4.340 0.001 0.000 0.235 381 R C 2.282 178.586 176.300 0.006 0.000 1.127 381 R CA 1.424 57.527 56.100 0.005 0.000 0.968 381 R CB -0.232 30.071 30.300 0.005 0.000 0.861 381 R HN 0.325 nan 8.270 nan 0.000 0.440 382 A N 1.070 123.894 122.820 0.006 0.000 1.933 382 A HA -0.148 4.172 4.320 0.001 0.000 0.218 382 A C 2.024 179.612 177.584 0.007 0.000 1.175 382 A CA 1.196 53.237 52.037 0.006 0.000 0.628 382 A CB -0.556 18.447 19.000 0.005 0.000 0.814 382 A HN 0.394 nan 8.150 nan 0.000 0.444 383 L N 0.190 121.417 121.223 0.006 0.000 2.017 383 L HA -0.149 4.192 4.340 0.001 0.000 0.208 383 L C 2.304 179.179 176.870 0.009 0.000 1.073 383 L CA 2.626 57.470 54.840 0.007 0.000 0.745 383 L CB -0.690 41.373 42.059 0.006 0.000 0.894 383 L HN 0.614 nan 8.230 nan 0.000 0.432 384 E N -0.659 119.546 120.200 0.009 0.000 2.070 384 E HA -0.286 4.064 4.350 0.001 0.000 0.197 384 E C 1.634 178.241 176.600 0.012 0.000 1.004 384 E CA 1.840 58.247 56.400 0.011 0.000 0.805 384 E CB -0.064 29.642 29.700 0.010 0.000 0.744 384 E HN 0.570 nan 8.360 nan 0.000 0.451 385 D N 0.129 120.535 120.400 0.011 0.000 2.117 385 D HA -0.154 4.486 4.640 0.001 0.000 0.198 385 D C 1.879 178.187 176.300 0.013 0.000 0.982 385 D CA 1.013 55.019 54.000 0.011 0.000 0.828 385 D CB -0.314 40.491 40.800 0.009 0.000 0.967 385 D HN 0.185 nan 8.370 nan 0.000 0.464 386 E N 1.094 121.301 120.200 0.011 0.000 2.077 386 E HA -0.115 4.235 4.350 0.001 0.000 0.193 386 E C 1.782 178.391 176.600 0.014 0.000 0.989 386 E CA 1.102 57.509 56.400 0.011 0.000 0.800 386 E CB 0.063 29.768 29.700 0.009 0.000 0.746 386 E HN 0.134 nan 8.360 nan 0.000 0.452 387 K N 0.156 120.565 120.400 0.015 0.000 2.147 387 K HA -0.141 4.180 4.320 0.001 0.000 0.205 387 K C 2.141 178.757 176.600 0.028 0.000 1.049 387 K CA 1.129 57.427 56.287 0.019 0.000 0.936 387 K CB -0.110 32.401 32.500 0.017 0.000 0.722 387 K HN 0.025 nan 8.250 nan 0.000 0.446 388 K N 1.922 122.339 120.400 0.028 0.000 2.057 388 K HA -0.210 4.111 4.320 0.001 0.000 0.207 388 K C 2.036 178.660 176.600 0.040 0.000 1.049 388 K CA 1.520 57.828 56.287 0.036 0.000 0.931 388 K CB 0.015 32.531 32.500 0.026 0.000 0.714 388 K HN -0.028 nan 8.250 nan 0.000 0.440 389 K N 0.041 120.459 120.400 0.030 0.000 2.026 389 K HA -0.099 4.222 4.320 0.001 0.000 0.208 389 K C 1.881 178.500 176.600 0.032 0.000 1.048 389 K CA 1.925 58.229 56.287 0.028 0.000 0.929 389 K CB -0.073 32.439 32.500 0.020 0.000 0.713 389 K HN 0.154 nan 8.250 nan 0.000 0.439 390 T N 1.075 115.645 114.554 0.026 0.000 2.684 390 T HA -0.166 4.184 4.350 0.001 0.000 0.267 390 T C 1.395 176.112 174.700 0.028 0.000 1.036 390 T CA 1.708 63.820 62.100 0.020 0.000 1.148 390 T CB -0.457 68.417 68.868 0.011 0.000 0.863 390 T HN 0.334 nan 8.240 nan 0.000 0.436 391 D N 0.693 121.121 120.400 0.047 0.000 2.104 391 D HA -0.091 4.549 4.640 0.001 0.000 0.194 391 D C 2.311 178.708 176.300 0.161 0.000 0.994 391 D CA 1.285 55.334 54.000 0.082 0.000 0.830 391 D CB -0.474 40.398 40.800 0.120 0.000 0.959 391 D HN 0.277 nan 8.370 nan 0.000 0.452 392 T N 0.587 115.225 114.554 0.140 0.000 2.665 392 T HA -0.193 4.158 4.350 0.001 0.000 0.268 392 T C 1.822 176.593 174.700 0.118 0.000 1.035 392 T CA 1.147 63.331 62.100 0.139 0.000 1.151 392 T CB -0.450 68.462 68.868 0.074 0.000 0.862 392 T HN 0.089 nan 8.240 nan 0.000 0.438 393 L N 0.825 122.089 121.223 0.069 0.000 2.042 393 L HA 0.015 4.355 4.340 0.001 0.000 0.210 393 L C 2.174 179.063 176.870 0.032 0.000 1.076 393 L CA 1.554 56.420 54.840 0.044 0.000 0.749 393 L CB -0.820 41.254 42.059 0.024 0.000 0.893 393 L HN 0.259 nan 8.230 nan 0.000 0.432 394 L N -2.014 119.213 121.223 0.006 0.000 2.046 394 L HA -0.267 4.073 4.340 0.001 0.000 0.208 394 L C 2.378 179.199 176.870 -0.081 0.000 1.077 394 L CA 1.514 56.315 54.840 -0.064 0.000 0.747 394 L CB -0.624 41.355 42.059 -0.134 0.000 0.896 394 L HN 0.263 nan 8.230 nan 0.000 0.432 395 Y N -0.421 119.881 120.300 0.003 0.000 2.293 395 Y HA -0.246 4.305 4.550 0.001 0.000 0.291 395 Y C 2.983 178.884 175.900 0.002 0.000 1.137 395 Y CA 1.277 59.379 58.100 0.003 0.000 1.202 395 Y CB -0.168 38.295 38.460 0.005 0.000 0.990 395 Y HN 0.297 nan 8.280 nan 0.000 0.537 396 S N -0.409 115.383 115.700 0.154 0.000 2.423 396 S HA -0.134 4.337 4.470 0.001 0.000 0.231 396 S C 1.804 176.439 174.600 0.058 0.000 1.014 396 S CA 1.138 59.393 58.200 0.091 0.000 0.965 396 S CB -1.106 62.133 63.200 0.064 0.000 0.785 396 S HN 0.302 nan 8.310 nan 0.000 0.495 397 V N -0.986 118.954 119.914 0.043 0.000 3.541 397 V HA 0.412 4.532 4.120 0.001 0.000 0.267 397 V C 0.811 176.918 176.094 0.023 0.000 1.213 397 V CA -0.120 62.193 62.300 0.023 0.000 1.149 397 V CB -1.071 30.756 31.823 0.007 0.000 0.822 397 V HN 0.405 nan 8.190 nan 0.000 0.462 398 L N 1.170 122.416 121.223 0.039 0.000 2.418 398 L HA 0.449 4.790 4.340 0.001 0.000 0.265 398 L C -2.001 174.895 176.870 0.043 0.000 1.143 398 L CA -1.839 53.025 54.840 0.039 0.000 0.809 398 L CB 0.388 42.484 42.059 0.061 0.000 1.124 398 L HN 0.074 nan 8.230 nan 0.000 0.456 399 P HA 0.043 nan 4.420 nan 0.000 0.265 399 P C -1.996 175.327 177.300 0.038 0.000 1.193 399 P CA -0.994 62.123 63.100 0.028 0.000 0.765 399 P CB 0.075 31.787 31.700 0.019 0.000 0.823 400 P HA -0.211 nan 4.420 nan 0.000 0.216 400 P C 1.268 178.585 177.300 0.029 0.000 1.150 400 P CA 1.695 64.814 63.100 0.031 0.000 0.837 400 P CB -0.232 31.478 31.700 0.017 0.000 0.786 401 S N -0.830 114.883 115.700 0.022 0.000 2.402 401 S HA -0.075 4.395 4.470 0.001 0.000 0.229 401 S C 2.073 176.688 174.600 0.026 0.000 1.021 401 S CA 1.139 59.350 58.200 0.018 0.000 0.974 401 S CB -1.650 61.557 63.200 0.011 0.000 0.800 401 S HN -0.014 nan 8.310 nan 0.000 0.484 402 V N 2.583 122.517 119.914 0.034 0.000 2.323 402 V HA -0.039 4.081 4.120 0.001 0.000 0.244 402 V C 3.163 179.307 176.094 0.084 0.000 1.041 402 V CA 1.435 63.760 62.300 0.041 0.000 1.025 402 V CB -1.580 30.261 31.823 0.030 0.000 0.656 402 V HN 0.634 nan 8.190 nan 0.000 0.451 403 A N 0.662 123.556 122.820 0.122 0.000 1.884 403 A HA -0.373 3.947 4.320 0.001 0.000 0.219 403 A C 2.208 179.878 177.584 0.144 0.000 1.197 403 A CA 2.562 54.740 52.037 0.235 0.000 0.637 403 A CB -1.117 18.007 19.000 0.206 0.000 0.827 403 A HN 0.652 nan 8.150 nan 0.000 0.450 404 N N -0.598 118.135 118.700 0.055 0.000 2.036 404 N HA -0.278 4.462 4.740 0.001 0.000 0.195 404 N C 1.821 177.350 175.510 0.033 0.000 1.037 404 N CA 2.066 55.128 53.050 0.020 0.000 0.855 404 N CB -0.225 38.267 38.487 0.010 0.000 1.033 404 N HN 0.485 nan 8.380 nan 0.000 0.423 405 E N 0.886 121.105 120.200 0.033 0.000 2.097 405 E HA -0.106 4.245 4.350 0.001 0.000 0.196 405 E C 2.195 178.803 176.600 0.012 0.000 1.000 405 E CA 1.098 57.502 56.400 0.007 0.000 0.804 405 E CB -0.361 29.338 29.700 -0.002 0.000 0.740 405 E HN 0.474 nan 8.360 nan 0.000 0.454 406 L N -0.268 121.006 121.223 0.085 0.000 2.201 406 L HA -0.065 4.275 4.340 0.001 0.000 0.212 406 L C 2.473 179.455 176.870 0.186 0.000 1.105 406 L CA 1.010 55.930 54.840 0.132 0.000 0.775 406 L CB -0.307 41.868 42.059 0.194 0.000 0.913 406 L HN 0.071 nan 8.230 nan 0.000 0.440 407 R N -1.616 118.980 120.500 0.160 0.000 2.148 407 R HA 0.030 4.370 4.340 0.001 0.000 0.223 407 R C 0.048 176.449 176.300 0.169 0.000 1.088 407 R CA 0.389 56.552 56.100 0.105 0.000 0.985 407 R CB -0.194 30.074 30.300 -0.053 0.000 0.880 407 R HN 0.362 nan 8.270 nan 0.000 0.451 408 H N 0.000 119.088 119.070 0.029 0.000 2.539 408 H HA 0.000 4.556 4.556 0.001 0.000 0.296 408 H CA 0.000 56.060 56.048 0.020 0.000 1.023 408 H CB 0.000 29.776 29.762 0.023 0.000 1.292 408 H HN 0.000 nan 8.280 nan 0.000 0.496