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_G DATA FIRST_RESID 345 DATA SEQUENCE SHXATRDLVL LGEQFREEYK LTQELEXLTD RLQLTLRALE DEKKKTDTLL DATA SEQUENCE YSVLPPSVAN ELR 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 345 S HA 0.000 nan 4.470 nan 0.000 0.327 345 S C 0.000 174.466 174.600 -0.224 0.000 1.055 345 S CA 0.000 58.088 58.200 -0.186 0.000 1.107 345 S CB 0.000 63.108 63.200 -0.154 0.000 0.593 349 T N 0.513 115.058 114.554 -0.015 0.000 2.665 349 T HA -0.209 4.141 4.350 0.000 0.000 0.268 349 T C 2.053 176.737 174.700 -0.027 0.000 1.035 349 T CA 2.176 64.264 62.100 -0.020 0.000 1.151 349 T CB -0.333 68.524 68.868 -0.018 0.000 0.862 349 T HN 0.768 nan 8.240 nan 0.000 0.438 350 R N 1.164 121.650 120.500 -0.024 0.000 2.117 350 R HA -0.170 4.170 4.340 0.000 0.000 0.243 350 R C 1.735 178.013 176.300 -0.037 0.000 1.143 350 R CA 2.104 58.187 56.100 -0.027 0.000 0.968 350 R CB -0.331 29.956 30.300 -0.020 0.000 0.863 350 R HN 0.295 nan 8.270 nan 0.000 0.444 351 D N 0.613 120.992 120.400 -0.035 0.000 2.149 351 D HA -0.144 4.496 4.640 0.000 0.000 0.201 351 D C 1.946 178.205 176.300 -0.069 0.000 0.972 351 D CA 1.006 54.980 54.000 -0.043 0.000 0.835 351 D CB -0.223 40.561 40.800 -0.026 0.000 0.966 351 D HN 0.305 nan 8.370 nan 0.000 0.476 352 L N 0.744 121.929 121.223 -0.063 0.000 2.042 352 L HA -0.183 4.157 4.340 0.000 0.000 0.210 352 L C 2.177 178.972 176.870 -0.125 0.000 1.076 352 L CA 1.061 55.848 54.840 -0.089 0.000 0.749 352 L CB -0.061 41.965 42.059 -0.056 0.000 0.893 352 L HN -0.135 nan 8.230 nan 0.000 0.432 353 V N 0.259 120.118 119.914 -0.091 0.000 2.343 353 V HA -0.310 3.810 4.120 0.000 0.000 0.247 353 V C 2.492 178.519 176.094 -0.111 0.000 1.051 353 V CA 1.927 64.173 62.300 -0.091 0.000 1.036 353 V CB -0.461 31.328 31.823 -0.057 0.000 0.654 353 V HN 0.428 nan 8.190 nan 0.000 0.451 354 L N -1.020 120.144 121.223 -0.098 0.000 2.042 354 L HA -0.216 4.124 4.340 0.000 0.000 0.210 354 L C 2.456 179.230 176.870 -0.161 0.000 1.076 354 L CA 1.251 56.032 54.840 -0.098 0.000 0.749 354 L CB -0.601 41.419 42.059 -0.066 0.000 0.893 354 L HN 0.289 nan 8.230 nan 0.000 0.432 355 L N 0.068 121.151 121.223 -0.234 0.000 2.012 355 L HA -0.163 4.177 4.340 0.000 0.000 0.210 355 L C 2.649 179.065 176.870 -0.756 0.000 1.073 355 L CA 2.157 56.723 54.840 -0.458 0.000 0.748 355 L CB -1.418 40.359 42.059 -0.471 0.000 0.891 355 L HN 0.231 nan 8.230 nan 0.000 0.431 356 G N -1.310 107.164 108.800 -0.544 0.000 2.475 356 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 356 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 356 G C 1.509 176.306 174.900 -0.172 0.000 1.125 356 G CA 0.600 45.475 45.100 -0.375 0.000 0.755 356 G HN 0.345 nan 8.290 nan 0.000 0.565 357 E N 0.199 120.318 120.200 -0.136 0.000 2.107 357 E HA -0.062 4.288 4.350 0.000 0.000 0.191 357 E C 2.731 179.332 176.600 0.001 0.000 0.982 357 E CA 0.522 56.895 56.400 -0.044 0.000 0.809 357 E CB -0.256 29.421 29.700 -0.038 0.000 0.756 357 E HN 0.332 nan 8.360 nan 0.000 0.459 358 Q N -0.148 119.633 119.800 -0.032 0.000 2.096 358 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 358 Q C 2.097 178.249 176.000 0.254 0.000 0.982 358 Q CA 0.892 56.741 55.803 0.077 0.000 0.850 358 Q CB -0.370 28.403 28.738 0.059 0.000 0.901 358 Q HN 0.285 nan 8.270 nan 0.000 0.422 359 F N 0.601 120.570 119.950 0.030 0.000 2.171 359 F HA -0.136 4.391 4.527 0.000 0.000 0.300 359 F C 2.493 178.337 175.800 0.074 0.000 1.090 359 F CA 1.015 59.041 58.000 0.043 0.000 1.293 359 F CB -0.935 38.075 39.000 0.018 0.000 1.013 359 F HN 0.095 nan 8.300 nan 0.000 0.486 360 R N 0.910 121.560 120.500 0.250 0.000 2.081 360 R HA -0.134 4.206 4.340 0.000 0.000 0.235 360 R C 2.042 178.453 176.300 0.185 0.000 1.131 360 R CA 1.426 57.638 56.100 0.187 0.000 0.960 360 R CB -0.489 29.874 30.300 0.105 0.000 0.856 360 R HN 0.038 nan 8.270 nan 0.000 0.436 361 E N 0.841 121.126 120.200 0.142 0.000 2.058 361 E HA -0.202 4.148 4.350 0.000 0.000 0.194 361 E C 1.908 178.575 176.600 0.111 0.000 0.997 361 E CA 1.601 58.065 56.400 0.107 0.000 0.801 361 E CB -0.233 29.515 29.700 0.080 0.000 0.746 361 E HN 0.545 nan 8.360 nan 0.000 0.450 362 E N -0.265 120.019 120.200 0.140 0.000 2.085 362 E HA -0.212 4.138 4.350 0.000 0.000 0.194 362 E C 2.050 178.717 176.600 0.111 0.000 0.994 362 E CA 0.954 57.420 56.400 0.111 0.000 0.801 362 E CB -0.304 29.464 29.700 0.114 0.000 0.743 362 E HN 0.246 nan 8.360 nan 0.000 0.453 363 Y N 1.902 122.227 120.300 0.041 0.000 2.165 363 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 363 Y C 1.962 177.875 175.900 0.020 0.000 1.155 363 Y CA 1.565 59.681 58.100 0.026 0.000 1.164 363 Y CB 0.090 38.573 38.460 0.038 0.000 0.978 363 Y HN -0.145 nan 8.280 nan 0.000 0.513 364 K N -0.308 120.114 120.400 0.037 0.000 2.097 364 K HA -0.155 4.165 4.320 0.000 0.000 0.206 364 K C 2.019 178.567 176.600 -0.087 0.000 1.049 364 K CA 1.548 57.813 56.287 -0.037 0.000 0.933 364 K CB -0.279 32.241 32.500 0.034 0.000 0.717 364 K HN 0.357 nan 8.250 nan 0.000 0.442 365 L N 0.642 121.833 121.223 -0.054 0.000 2.056 365 L HA -0.166 4.174 4.340 0.000 0.000 0.207 365 L C 2.786 179.598 176.870 -0.096 0.000 1.078 365 L CA 1.652 56.459 54.840 -0.054 0.000 0.749 365 L CB -1.003 41.045 42.059 -0.019 0.000 0.901 365 L HN 0.353 nan 8.230 nan 0.000 0.433 366 T N -3.608 110.862 114.554 -0.138 0.000 2.833 366 T HA -0.186 4.164 4.350 0.000 0.000 0.269 366 T C 1.860 176.424 174.700 -0.227 0.000 1.054 366 T CA 0.755 62.756 62.100 -0.166 0.000 1.135 366 T CB -0.173 68.601 68.868 -0.157 0.000 0.869 366 T HN 0.217 nan 8.240 nan 0.000 0.466 367 Q N 0.979 120.576 119.800 -0.340 0.000 2.119 367 Q HA -0.043 4.297 4.340 0.000 0.000 0.201 367 Q C 2.278 178.190 176.000 -0.148 0.000 0.972 367 Q CA 1.560 57.190 55.803 -0.288 0.000 0.847 367 Q CB -0.354 28.181 28.738 -0.338 0.000 0.903 367 Q HN 0.778 nan 8.270 nan 0.000 0.433 368 E N 0.529 120.659 120.200 -0.116 0.000 2.051 368 E HA -0.140 4.210 4.350 0.000 0.000 0.192 368 E C 2.186 178.750 176.600 -0.060 0.000 0.991 368 E CA 0.516 56.874 56.400 -0.070 0.000 0.799 368 E CB 0.005 29.674 29.700 -0.051 0.000 0.748 368 E HN 0.251 nan 8.360 nan 0.000 0.449 369 L N 0.963 122.147 121.223 -0.066 0.000 2.013 369 L HA -0.191 4.149 4.340 0.000 0.000 0.212 369 L C 1.488 178.328 176.870 -0.050 0.000 1.073 369 L CA 1.111 55.920 54.840 -0.052 0.000 0.753 369 L CB -0.567 41.460 42.059 -0.053 0.000 0.890 369 L HN 0.184 nan 8.230 nan 0.000 0.432 373 T N -0.323 114.218 114.554 -0.020 0.000 2.904 373 T HA -0.091 4.259 4.350 0.000 0.000 0.267 373 T C 1.139 175.831 174.700 -0.014 0.000 1.059 373 T CA 1.562 63.652 62.100 -0.017 0.000 1.137 373 T CB -0.094 68.763 68.868 -0.019 0.000 0.879 373 T HN 0.189 nan 8.240 nan 0.000 0.467 374 D N 1.210 121.601 120.400 -0.015 0.000 2.117 374 D HA -0.012 4.628 4.640 0.000 0.000 0.198 374 D C 2.379 178.674 176.300 -0.009 0.000 0.982 374 D CA 0.858 54.852 54.000 -0.011 0.000 0.828 374 D CB -0.167 40.626 40.800 -0.012 0.000 0.967 374 D HN 0.298 nan 8.370 nan 0.000 0.464 375 R N -0.109 120.385 120.500 -0.010 0.000 2.092 375 R HA -0.071 4.269 4.340 0.000 0.000 0.231 375 R C 2.221 178.517 176.300 -0.007 0.000 1.119 375 R CA 0.357 56.452 56.100 -0.008 0.000 0.970 375 R CB -0.365 29.930 30.300 -0.009 0.000 0.864 375 R HN 0.124 nan 8.270 nan 0.000 0.440 376 L N 1.308 122.526 121.223 -0.008 0.000 2.042 376 L HA -0.207 4.133 4.340 0.000 0.000 0.210 376 L C 2.288 179.155 176.870 -0.005 0.000 1.076 376 L CA 1.799 56.635 54.840 -0.007 0.000 0.749 376 L CB -0.390 41.664 42.059 -0.008 0.000 0.893 376 L HN 0.134 nan 8.230 nan 0.000 0.432 377 Q N -1.778 118.018 119.800 -0.006 0.000 2.172 377 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 377 Q C 2.071 178.070 176.000 -0.003 0.000 0.964 377 Q CA 0.918 56.719 55.803 -0.004 0.000 0.855 377 Q CB -0.000 28.735 28.738 -0.005 0.000 0.918 377 Q HN 0.332 nan 8.270 nan 0.000 0.444 378 L N -0.210 121.011 121.223 -0.003 0.000 2.083 378 L HA -0.150 4.190 4.340 0.000 0.000 0.209 378 L C 2.174 179.043 176.870 -0.002 0.000 1.083 378 L CA 1.828 56.666 54.840 -0.002 0.000 0.752 378 L CB -0.894 41.163 42.059 -0.003 0.000 0.899 378 L HN 0.203 nan 8.230 nan 0.000 0.433 379 T N -0.772 113.780 114.554 -0.003 0.000 2.857 379 T HA -0.110 4.240 4.350 0.000 0.000 0.266 379 T C 2.041 176.740 174.700 -0.001 0.000 1.048 379 T CA 0.916 63.014 62.100 -0.002 0.000 1.139 379 T CB -0.173 68.693 68.868 -0.003 0.000 0.874 379 T HN 0.183 nan 8.240 nan 0.000 0.455 380 L N 0.561 121.783 121.223 -0.001 0.000 2.046 380 L HA -0.091 4.249 4.340 0.000 0.000 0.208 380 L C 2.958 179.828 176.870 0.001 0.000 1.077 380 L CA 1.078 55.918 54.840 -0.000 0.000 0.747 380 L CB -0.406 41.653 42.059 -0.001 0.000 0.896 380 L HN 0.090 nan 8.230 nan 0.000 0.432 381 R N 0.202 120.702 120.500 0.001 0.000 2.083 381 R HA -0.147 4.193 4.340 0.000 0.000 0.237 381 R C 2.305 178.607 176.300 0.002 0.000 1.137 381 R CA 1.589 57.690 56.100 0.001 0.000 0.951 381 R CB -1.096 29.204 30.300 0.001 0.000 0.851 381 R HN 0.373 nan 8.270 nan 0.000 0.434 382 A N 1.440 124.261 122.820 0.001 0.000 1.902 382 A HA -0.148 4.172 4.320 0.000 0.000 0.217 382 A C 2.245 179.830 177.584 0.002 0.000 1.181 382 A CA 1.206 53.244 52.037 0.002 0.000 0.623 382 A CB -0.518 18.482 19.000 0.001 0.000 0.818 382 A HN 0.220 nan 8.150 nan 0.000 0.443 383 L N 0.178 121.402 121.223 0.002 0.000 2.046 383 L HA -0.144 4.196 4.340 0.000 0.000 0.208 383 L C 2.304 179.177 176.870 0.005 0.000 1.077 383 L CA 2.620 57.462 54.840 0.003 0.000 0.747 383 L CB -0.595 41.465 42.059 0.002 0.000 0.896 383 L HN 0.621 nan 8.230 nan 0.000 0.432 384 E N -0.763 119.440 120.200 0.005 0.000 2.077 384 E HA -0.261 4.089 4.350 0.000 0.000 0.193 384 E C 1.576 178.182 176.600 0.009 0.000 0.989 384 E CA 1.625 58.029 56.400 0.008 0.000 0.800 384 E CB -0.053 29.650 29.700 0.006 0.000 0.746 384 E HN 0.554 nan 8.360 nan 0.000 0.452 385 D N 0.347 120.752 120.400 0.007 0.000 2.117 385 D HA -0.155 4.485 4.640 0.000 0.000 0.198 385 D C 1.883 178.188 176.300 0.009 0.000 0.982 385 D CA 0.990 54.995 54.000 0.008 0.000 0.828 385 D CB -0.277 40.527 40.800 0.006 0.000 0.967 385 D HN 0.163 nan 8.370 nan 0.000 0.464 386 E N 1.179 121.384 120.200 0.007 0.000 2.058 386 E HA -0.131 4.219 4.350 0.000 0.000 0.194 386 E C 1.876 178.481 176.600 0.009 0.000 0.997 386 E CA 1.194 57.597 56.400 0.006 0.000 0.801 386 E CB 0.014 29.716 29.700 0.003 0.000 0.746 386 E HN 0.151 nan 8.360 nan 0.000 0.450 387 K N 0.107 120.514 120.400 0.011 0.000 2.057 387 K HA -0.134 4.186 4.320 0.000 0.000 0.207 387 K C 2.257 178.873 176.600 0.027 0.000 1.049 387 K CA 1.234 57.530 56.287 0.016 0.000 0.931 387 K CB -0.114 32.396 32.500 0.017 0.000 0.714 387 K HN 0.009 nan 8.250 nan 0.000 0.440 388 K N 1.158 121.574 120.400 0.027 0.000 2.063 388 K HA -0.186 4.134 4.320 0.000 0.000 0.208 388 K C 1.956 178.578 176.600 0.037 0.000 1.048 388 K CA 1.562 57.870 56.287 0.035 0.000 0.928 388 K CB 0.017 32.532 32.500 0.025 0.000 0.713 388 K HN 0.075 nan 8.250 nan 0.000 0.442 389 K N -0.369 120.045 120.400 0.024 0.000 2.097 389 K HA -0.087 4.233 4.320 0.000 0.000 0.206 389 K C 2.076 178.686 176.600 0.016 0.000 1.049 389 K CA 1.730 58.029 56.287 0.019 0.000 0.933 389 K CB -0.077 32.429 32.500 0.011 0.000 0.717 389 K HN 0.113 nan 8.250 nan 0.000 0.442 390 T N 1.243 115.804 114.554 0.011 0.000 2.777 390 T HA -0.122 4.228 4.350 0.000 0.000 0.266 390 T C 1.198 175.891 174.700 -0.011 0.000 1.040 390 T CA 1.451 63.547 62.100 -0.007 0.000 1.141 390 T CB -0.287 68.575 68.868 -0.011 0.000 0.868 390 T HN 0.160 nan 8.240 nan 0.000 0.444 391 D N 1.079 121.504 120.400 0.041 0.000 2.092 391 D HA -0.087 4.553 4.640 0.000 0.000 0.193 391 D C 2.384 178.785 176.300 0.168 0.000 0.994 391 D CA 1.345 55.424 54.000 0.132 0.000 0.828 391 D CB -0.733 40.188 40.800 0.202 0.000 0.963 391 D HN 0.281 nan 8.370 nan 0.000 0.450 392 T N 1.139 115.765 114.554 0.120 0.000 2.665 392 T HA -0.195 4.155 4.350 0.000 0.000 0.268 392 T C 1.884 176.620 174.700 0.059 0.000 1.035 392 T CA 0.946 63.108 62.100 0.104 0.000 1.151 392 T CB -0.451 68.452 68.868 0.059 0.000 0.862 392 T HN 0.038 nan 8.240 nan 0.000 0.438 393 L N 1.071 122.297 121.223 0.006 0.000 1.970 393 L HA -0.014 4.326 4.340 0.000 0.000 0.212 393 L C 2.255 179.076 176.870 -0.081 0.000 1.071 393 L CA 1.616 56.439 54.840 -0.029 0.000 0.751 393 L CB -1.048 40.989 42.059 -0.036 0.000 0.889 393 L HN 0.234 nan 8.230 nan 0.000 0.432 394 L N -1.184 119.924 121.223 -0.192 0.000 1.989 394 L HA -0.264 4.076 4.340 0.000 0.000 0.211 394 L C 2.299 178.959 176.870 -0.350 0.000 1.071 394 L CA 2.012 56.638 54.840 -0.357 0.000 0.749 394 L CB -1.001 40.684 42.059 -0.623 0.000 0.890 394 L HN 0.378 nan 8.230 nan 0.000 0.431 395 Y N -0.239 120.060 120.300 -0.001 0.000 2.314 395 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 395 Y C 2.945 178.845 175.900 -0.001 0.000 1.129 395 Y CA 1.111 59.211 58.100 -0.001 0.000 1.201 395 Y CB -1.229 37.231 38.460 -0.001 0.000 0.999 395 Y HN 0.451 nan 8.280 nan 0.000 0.541 396 S N -1.001 114.761 115.700 0.103 0.000 2.474 396 S HA -0.091 4.379 4.470 0.000 0.000 0.235 396 S C 1.675 176.293 174.600 0.031 0.000 0.997 396 S CA 1.181 59.418 58.200 0.061 0.000 0.949 396 S CB -0.814 62.411 63.200 0.042 0.000 0.766 396 S HN 0.195 nan 8.310 nan 0.000 0.517 397 V N 0.797 120.716 119.914 0.008 0.000 3.650 397 V HA 0.393 4.513 4.120 0.000 0.000 0.271 397 V C 0.549 176.644 176.094 0.002 0.000 1.281 397 V CA 0.231 62.528 62.300 -0.005 0.000 1.120 397 V CB -0.384 31.422 31.823 -0.029 0.000 0.856 397 V HN 0.425 nan 8.190 nan 0.000 0.443 398 L N 0.960 122.196 121.223 0.022 0.000 2.334 398 L HA 0.448 4.788 4.340 0.000 0.000 0.275 398 L C -2.222 174.673 176.870 0.042 0.000 1.036 398 L CA -1.990 52.871 54.840 0.034 0.000 0.807 398 L CB 0.939 43.033 42.059 0.059 0.000 1.231 398 L HN -0.010 nan 8.230 nan 0.000 0.438 399 P HA -0.026 nan 4.420 nan 0.000 0.259 399 P C -2.111 175.210 177.300 0.035 0.000 1.163 399 P CA -0.642 62.474 63.100 0.028 0.000 0.760 399 P CB -0.068 31.645 31.700 0.022 0.000 0.762 400 P HA -0.199 nan 4.420 nan 0.000 0.229 400 P C 0.927 178.239 177.300 0.021 0.000 1.147 400 P CA 1.507 64.623 63.100 0.027 0.000 0.766 400 P CB -0.093 31.617 31.700 0.018 0.000 0.775 401 S N -3.637 112.076 115.700 0.022 0.000 2.599 401 S HA 0.033 4.503 4.470 0.000 0.000 0.236 401 S C 1.718 176.333 174.600 0.024 0.000 1.077 401 S CA 0.083 58.293 58.200 0.016 0.000 0.906 401 S CB -0.921 62.286 63.200 0.012 0.000 0.804 401 S HN -0.062 nan 8.310 nan 0.000 0.497 402 V N 2.940 122.875 119.914 0.035 0.000 2.407 402 V HA -0.041 4.079 4.120 0.000 0.000 0.248 402 V C 3.150 179.291 176.094 0.079 0.000 1.055 402 V CA 1.848 64.176 62.300 0.046 0.000 1.049 402 V CB -1.349 30.499 31.823 0.042 0.000 0.662 402 V HN 0.664 nan 8.190 nan 0.000 0.455 403 A N 0.085 122.969 122.820 0.107 0.000 1.898 403 A HA -0.228 4.092 4.320 0.000 0.000 0.216 403 A C 2.160 179.772 177.584 0.047 0.000 1.181 403 A CA 1.835 53.991 52.037 0.198 0.000 0.620 403 A CB -0.700 18.444 19.000 0.240 0.000 0.819 403 A HN 0.533 nan 8.150 nan 0.000 0.442 404 N N -0.287 118.416 118.700 0.005 0.000 2.381 404 N HA -0.149 4.591 4.740 0.000 0.000 0.182 404 N C 1.697 177.184 175.510 -0.039 0.000 1.025 404 N CA 1.354 54.379 53.050 -0.042 0.000 0.888 404 N CB -0.121 38.353 38.487 -0.022 0.000 0.965 404 N HN 0.746 nan 8.380 nan 0.000 0.438 405 E N 0.342 120.539 120.200 -0.006 0.000 2.051 405 E HA -0.045 4.305 4.350 0.000 0.000 0.189 405 E C 2.163 178.763 176.600 0.001 0.000 0.979 405 E CA 0.311 56.711 56.400 -0.000 0.000 0.803 405 E CB 0.017 29.727 29.700 0.016 0.000 0.761 405 E HN 0.267 nan 8.360 nan 0.000 0.451 406 L N 0.833 122.075 121.223 0.032 0.000 2.129 406 L HA -0.162 4.178 4.340 0.000 0.000 0.212 406 L C 1.632 178.495 176.870 -0.012 0.000 1.087 406 L CA 0.976 55.856 54.840 0.066 0.000 0.757 406 L CB -0.179 42.024 42.059 0.241 0.000 0.896 406 L HN 0.049 nan 8.230 nan 0.000 0.434 407 R N 0.000 120.421 120.500 -0.132 0.000 2.786 407 R HA 0.000 4.340 4.340 0.000 0.000 0.208 407 R CA 0.000 55.990 56.100 -0.183 0.000 0.921 407 R CB 0.000 30.118 30.300 -0.304 0.000 0.687 407 R HN 0.000 nan 8.270 nan 0.000 0.535