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_D 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 0.000 174.531 174.600 -0.115 0.000 1.055 345 S CA 0.000 58.140 58.200 -0.100 0.000 1.107 345 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 349 T N 1.347 115.908 114.554 0.012 0.000 2.649 349 T HA -0.287 4.061 4.350 -0.002 0.000 0.268 349 T C 2.094 176.803 174.700 0.015 0.000 1.036 349 T CA 2.437 64.545 62.100 0.013 0.000 1.157 349 T CB -0.441 68.433 68.868 0.010 0.000 0.861 349 T HN 0.846 nan 8.240 nan 0.000 0.445 350 R N 1.526 122.035 120.500 0.014 0.000 2.091 350 R HA -0.120 4.219 4.340 -0.002 0.000 0.238 350 R C 1.762 178.073 176.300 0.018 0.000 1.136 350 R CA 1.978 58.087 56.100 0.015 0.000 0.959 350 R CB -0.598 29.710 30.300 0.013 0.000 0.856 350 R HN 0.321 nan 8.270 nan 0.000 0.437 351 D N 1.123 121.533 120.400 0.018 0.000 2.144 351 D HA -0.063 4.576 4.640 -0.002 0.000 0.200 351 D C 2.185 178.498 176.300 0.021 0.000 0.978 351 D CA 1.073 55.084 54.000 0.019 0.000 0.833 351 D CB -0.029 40.782 40.800 0.019 0.000 0.961 351 D HN 0.270 nan 8.370 nan 0.000 0.470 352 L N 0.592 121.827 121.223 0.020 0.000 2.083 352 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 352 L C 2.622 179.508 176.870 0.027 0.000 1.083 352 L CA 0.504 55.356 54.840 0.020 0.000 0.752 352 L CB -0.365 41.704 42.059 0.016 0.000 0.899 352 L HN -0.087 nan 8.230 nan 0.000 0.433 353 V N 0.265 120.196 119.914 0.027 0.000 2.287 353 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 353 V C 2.410 178.528 176.094 0.041 0.000 1.053 353 V CA 1.821 64.141 62.300 0.034 0.000 1.027 353 V CB -0.399 31.441 31.823 0.028 0.000 0.646 353 V HN 0.347 nan 8.190 nan 0.000 0.447 354 L N -1.013 120.230 121.223 0.034 0.000 2.046 354 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 354 L C 2.458 179.356 176.870 0.047 0.000 1.077 354 L CA 1.266 56.128 54.840 0.036 0.000 0.747 354 L CB -0.610 41.466 42.059 0.027 0.000 0.896 354 L HN 0.346 nan 8.230 nan 0.000 0.432 355 L N 0.327 121.576 121.223 0.045 0.000 1.994 355 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 355 L C 2.414 179.341 176.870 0.095 0.000 1.071 355 L CA 2.264 57.136 54.840 0.055 0.000 0.745 355 L CB -1.188 40.889 42.059 0.030 0.000 0.892 355 L HN 0.137 nan 8.230 nan 0.000 0.431 356 G N -1.035 107.816 108.800 0.084 0.000 2.476 356 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.218 356 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.218 356 G C 1.426 176.435 174.900 0.181 0.000 1.164 356 G CA 0.856 46.033 45.100 0.129 0.000 0.768 356 G HN 0.457 nan 8.290 nan 0.000 0.560 357 E N 0.179 120.450 120.200 0.117 0.000 2.077 357 E HA -0.142 4.206 4.350 -0.002 0.000 0.193 357 E C 2.506 179.156 176.600 0.084 0.000 0.989 357 E CA 1.382 57.841 56.400 0.099 0.000 0.800 357 E CB -0.438 29.301 29.700 0.065 0.000 0.746 357 E HN 0.551 nan 8.360 nan 0.000 0.452 358 Q N 0.558 120.404 119.800 0.077 0.000 2.061 358 Q HA -0.175 4.164 4.340 -0.002 0.000 0.204 358 Q C 2.025 178.050 176.000 0.043 0.000 0.984 358 Q CA 1.482 57.316 55.803 0.051 0.000 0.846 358 Q CB -0.738 28.030 28.738 0.050 0.000 0.902 358 Q HN 0.282 nan 8.270 nan 0.000 0.421 359 F N 0.818 120.750 119.950 -0.030 0.000 2.091 359 F HA -0.200 4.326 4.527 -0.002 0.000 0.299 359 F C 1.918 177.652 175.800 -0.110 0.000 1.103 359 F CA 2.051 60.008 58.000 -0.072 0.000 1.228 359 F CB -0.243 38.720 39.000 -0.062 0.000 0.984 359 F HN 0.050 nan 8.300 nan 0.000 0.477 360 R N 0.302 120.735 120.500 -0.112 0.000 2.152 360 R HA -0.142 4.196 4.340 -0.002 0.000 0.232 360 R C 2.093 178.345 176.300 -0.081 0.000 1.117 360 R CA 1.240 57.295 56.100 -0.075 0.000 0.981 360 R CB -0.444 29.977 30.300 0.202 0.000 0.870 360 R HN 0.379 nan 8.270 nan 0.000 0.451 361 E N 0.990 121.132 120.200 -0.097 0.000 2.130 361 E HA -0.235 4.114 4.350 -0.002 0.000 0.196 361 E C 1.638 178.151 176.600 -0.144 0.000 0.998 361 E CA 1.257 57.612 56.400 -0.076 0.000 0.806 361 E CB -0.019 29.648 29.700 -0.055 0.000 0.738 361 E HN 0.508 nan 8.360 nan 0.000 0.459 362 E N -0.234 119.769 120.200 -0.328 0.000 2.209 362 E HA -0.186 4.163 4.350 -0.002 0.000 0.196 362 E C 1.770 178.188 176.600 -0.304 0.000 0.993 362 E CA 0.645 56.828 56.400 -0.362 0.000 0.819 362 E CB -0.222 29.160 29.700 -0.531 0.000 0.745 362 E HN 0.342 nan 8.360 nan 0.000 0.477 363 Y N 1.186 121.347 120.300 -0.231 0.000 2.315 363 Y HA -0.205 4.343 4.550 -0.002 0.000 0.288 363 Y C 2.043 177.887 175.900 -0.093 0.000 1.154 363 Y CA 1.059 59.068 58.100 -0.151 0.000 1.229 363 Y CB -0.194 38.189 38.460 -0.129 0.000 0.980 363 Y HN -0.062 nan 8.280 nan 0.000 0.540 364 K N -0.198 120.239 120.400 0.060 0.000 2.097 364 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 364 K C 1.905 178.508 176.600 0.006 0.000 1.049 364 K CA 1.441 57.744 56.287 0.026 0.000 0.933 364 K CB -0.332 32.171 32.500 0.006 0.000 0.717 364 K HN 0.306 nan 8.250 nan 0.000 0.442 365 L N 0.387 121.598 121.223 -0.019 0.000 2.131 365 L HA -0.115 4.224 4.340 -0.002 0.000 0.206 365 L C 2.700 179.561 176.870 -0.015 0.000 1.087 365 L CA 1.339 56.165 54.840 -0.024 0.000 0.767 365 L CB -0.766 41.268 42.059 -0.042 0.000 0.917 365 L HN 0.342 nan 8.230 nan 0.000 0.441 366 T N -3.749 110.795 114.554 -0.016 0.000 2.867 366 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 366 T C 1.861 176.578 174.700 0.028 0.000 1.057 366 T CA 0.840 62.942 62.100 0.004 0.000 1.136 366 T CB -0.148 68.723 68.868 0.006 0.000 0.874 366 T HN 0.080 nan 8.240 nan 0.000 0.466 367 Q N 1.223 121.048 119.800 0.042 0.000 2.124 367 Q HA 0.036 4.374 4.340 -0.002 0.000 0.202 367 Q C 2.235 178.244 176.000 0.015 0.000 0.977 367 Q CA 1.679 57.501 55.803 0.031 0.000 0.850 367 Q CB -0.441 28.316 28.738 0.032 0.000 0.901 367 Q HN 0.796 nan 8.270 nan 0.000 0.429 368 E N -0.377 119.829 120.200 0.010 0.000 2.110 368 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 368 E C 1.743 178.345 176.600 0.003 0.000 0.988 368 E CA 0.674 57.076 56.400 0.004 0.000 0.804 368 E CB -0.040 29.660 29.700 -0.000 0.000 0.745 368 E HN 0.326 nan 8.360 nan 0.000 0.458 369 L N 0.920 122.145 121.223 0.003 0.000 2.046 369 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 369 L C 1.416 178.289 176.870 0.006 0.000 1.077 369 L CA 0.942 55.783 54.840 0.003 0.000 0.747 369 L CB -0.410 41.650 42.059 0.002 0.000 0.896 369 L HN 0.124 nan 8.230 nan 0.000 0.432 373 T N -0.250 114.306 114.554 0.004 0.000 2.904 373 T HA -0.096 4.253 4.350 -0.002 0.000 0.267 373 T C 1.128 175.830 174.700 0.004 0.000 1.059 373 T CA 1.607 63.709 62.100 0.004 0.000 1.137 373 T CB -0.096 68.776 68.868 0.005 0.000 0.879 373 T HN 0.187 nan 8.240 nan 0.000 0.467 374 D N 1.129 121.531 120.400 0.004 0.000 2.144 374 D HA -0.013 4.626 4.640 -0.002 0.000 0.199 374 D C 2.347 178.649 176.300 0.003 0.000 0.984 374 D CA 0.885 54.887 54.000 0.003 0.000 0.834 374 D CB -0.158 40.644 40.800 0.003 0.000 0.955 374 D HN 0.281 nan 8.370 nan 0.000 0.465 375 R N -0.080 120.422 120.500 0.002 0.000 2.092 375 R HA 0.037 4.376 4.340 -0.002 0.000 0.231 375 R C 2.474 178.775 176.300 0.002 0.000 1.119 375 R CA 0.350 56.451 56.100 0.002 0.000 0.970 375 R CB -0.190 30.111 30.300 0.002 0.000 0.864 375 R HN 0.196 nan 8.270 nan 0.000 0.440 376 L N 0.502 121.727 121.223 0.003 0.000 2.012 376 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 376 L C 2.518 179.390 176.870 0.003 0.000 1.073 376 L CA 1.574 56.416 54.840 0.003 0.000 0.748 376 L CB -0.332 41.729 42.059 0.003 0.000 0.891 376 L HN 0.281 nan 8.230 nan 0.000 0.431 377 Q N -0.505 119.297 119.800 0.003 0.000 2.119 377 Q HA -0.235 4.104 4.340 -0.002 0.000 0.201 377 Q C 2.294 178.296 176.000 0.003 0.000 0.972 377 Q CA 1.400 57.205 55.803 0.003 0.000 0.847 377 Q CB -0.086 28.654 28.738 0.004 0.000 0.903 377 Q HN 0.452 nan 8.270 nan 0.000 0.433 378 L N -0.034 121.191 121.223 0.003 0.000 2.093 378 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 378 L C 2.062 178.934 176.870 0.003 0.000 1.085 378 L CA 1.390 56.232 54.840 0.003 0.000 0.755 378 L CB -0.261 41.799 42.059 0.002 0.000 0.904 378 L HN 0.143 nan 8.230 nan 0.000 0.435 379 T N 0.168 114.724 114.554 0.003 0.000 2.788 379 T HA -0.158 4.190 4.350 -0.002 0.000 0.268 379 T C 1.884 176.586 174.700 0.004 0.000 1.044 379 T CA 1.659 63.761 62.100 0.003 0.000 1.139 379 T CB -0.292 68.577 68.868 0.003 0.000 0.867 379 T HN 0.276 nan 8.240 nan 0.000 0.454 380 L N 0.357 121.582 121.223 0.004 0.000 2.093 380 L HA -0.061 4.277 4.340 -0.002 0.000 0.208 380 L C 2.906 179.779 176.870 0.005 0.000 1.085 380 L CA 1.293 56.136 54.840 0.005 0.000 0.755 380 L CB -0.399 41.662 42.059 0.004 0.000 0.904 380 L HN 0.165 nan 8.230 nan 0.000 0.435 381 R N -0.175 120.328 120.500 0.005 0.000 2.081 381 R HA -0.120 4.218 4.340 -0.002 0.000 0.235 381 R C 2.382 178.685 176.300 0.005 0.000 1.131 381 R CA 1.319 57.422 56.100 0.005 0.000 0.960 381 R CB -0.522 29.780 30.300 0.004 0.000 0.856 381 R HN 0.331 nan 8.270 nan 0.000 0.436 382 A N 1.201 124.024 122.820 0.005 0.000 2.015 382 A HA -0.129 4.189 4.320 -0.002 0.000 0.219 382 A C 2.056 179.644 177.584 0.006 0.000 1.163 382 A CA 0.938 52.978 52.037 0.005 0.000 0.646 382 A CB -0.278 18.724 19.000 0.004 0.000 0.806 382 A HN 0.224 nan 8.150 nan 0.000 0.448 383 L N 0.015 121.241 121.223 0.006 0.000 2.131 383 L HA -0.040 4.299 4.340 -0.002 0.000 0.206 383 L C 2.208 179.084 176.870 0.010 0.000 1.087 383 L CA 2.433 57.277 54.840 0.008 0.000 0.767 383 L CB -0.576 41.487 42.059 0.007 0.000 0.917 383 L HN 0.586 nan 8.230 nan 0.000 0.441 384 E N -0.526 119.679 120.200 0.009 0.000 2.058 384 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 384 E C 1.581 178.188 176.600 0.012 0.000 0.997 384 E CA 1.706 58.112 56.400 0.011 0.000 0.801 384 E CB -0.079 29.626 29.700 0.009 0.000 0.746 384 E HN 0.538 nan 8.360 nan 0.000 0.450 385 D N 0.711 121.118 120.400 0.010 0.000 2.092 385 D HA -0.182 4.457 4.640 -0.002 0.000 0.193 385 D C 1.933 178.241 176.300 0.013 0.000 0.994 385 D CA 1.004 55.011 54.000 0.011 0.000 0.828 385 D CB -0.318 40.487 40.800 0.008 0.000 0.963 385 D HN 0.228 nan 8.370 nan 0.000 0.450 386 E N 0.730 120.937 120.200 0.011 0.000 2.118 386 E HA -0.144 4.205 4.350 -0.002 0.000 0.195 386 E C 2.023 178.632 176.600 0.016 0.000 0.992 386 E CA 0.700 57.107 56.400 0.012 0.000 0.804 386 E CB -0.086 29.619 29.700 0.009 0.000 0.741 386 E HN 0.358 nan 8.360 nan 0.000 0.458 387 K N 0.587 120.998 120.400 0.018 0.000 2.097 387 K HA -0.117 4.201 4.320 -0.002 0.000 0.206 387 K C 2.179 178.802 176.600 0.037 0.000 1.049 387 K CA 0.963 57.265 56.287 0.026 0.000 0.933 387 K CB -0.004 32.511 32.500 0.025 0.000 0.717 387 K HN -0.015 nan 8.250 nan 0.000 0.442 388 K N 0.812 121.233 120.400 0.034 0.000 2.097 388 K HA -0.100 4.218 4.320 -0.002 0.000 0.205 388 K C 1.935 178.561 176.600 0.045 0.000 1.050 388 K CA 1.156 57.468 56.287 0.042 0.000 0.938 388 K CB 0.095 32.612 32.500 0.028 0.000 0.718 388 K HN 0.047 nan 8.250 nan 0.000 0.442 389 K N 0.009 120.427 120.400 0.031 0.000 2.057 389 K HA -0.095 4.224 4.320 -0.002 0.000 0.207 389 K C 2.098 178.714 176.600 0.026 0.000 1.049 389 K CA 1.658 57.961 56.287 0.026 0.000 0.931 389 K CB -0.110 32.400 32.500 0.017 0.000 0.714 389 K HN 0.120 nan 8.250 nan 0.000 0.440 390 T N 1.504 116.073 114.554 0.024 0.000 2.708 390 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 390 T C 1.314 176.027 174.700 0.021 0.000 1.037 390 T CA 1.557 63.666 62.100 0.014 0.000 1.146 390 T CB -0.335 68.538 68.868 0.010 0.000 0.865 390 T HN 0.174 nan 8.240 nan 0.000 0.435 391 D N 0.895 121.338 120.400 0.072 0.000 2.133 391 D HA -0.086 4.553 4.640 -0.002 0.000 0.195 391 D C 2.340 178.751 176.300 0.185 0.000 0.997 391 D CA 1.295 55.400 54.000 0.173 0.000 0.840 391 D CB -0.557 40.388 40.800 0.243 0.000 0.947 391 D HN 0.340 nan 8.370 nan 0.000 0.452 392 T N 0.980 115.604 114.554 0.116 0.000 2.708 392 T HA -0.076 4.272 4.350 -0.002 0.000 0.266 392 T C 2.087 176.815 174.700 0.048 0.000 1.037 392 T CA 0.496 62.652 62.100 0.093 0.000 1.146 392 T CB -0.255 68.647 68.868 0.058 0.000 0.865 392 T HN 0.166 nan 8.240 nan 0.000 0.435 393 L N 0.364 121.595 121.223 0.012 0.000 2.549 393 L HA 0.007 4.346 4.340 -0.002 0.000 0.229 393 L C 2.099 178.932 176.870 -0.062 0.000 1.158 393 L CA 0.373 55.202 54.840 -0.018 0.000 0.842 393 L CB -0.335 41.713 42.059 -0.019 0.000 0.952 393 L HN 0.231 nan 8.230 nan 0.000 0.452 394 L N -1.813 119.336 121.223 -0.123 0.000 2.276 394 L HA 0.002 4.341 4.340 -0.002 0.000 0.194 394 L C 2.174 178.894 176.870 -0.250 0.000 1.099 394 L CA 1.388 56.065 54.840 -0.271 0.000 0.800 394 L CB -0.553 41.193 42.059 -0.522 0.000 0.994 394 L HN -0.043 nan 8.230 nan 0.000 0.475 395 Y N 0.006 120.306 120.300 0.000 0.000 2.263 395 Y HA -0.090 4.459 4.550 -0.002 0.000 0.292 395 Y C 2.905 178.805 175.900 0.000 0.000 1.130 395 Y CA 1.388 59.488 58.100 0.000 0.000 1.179 395 Y CB -0.956 37.504 38.460 0.000 0.000 0.998 395 Y HN 0.433 nan 8.280 nan 0.000 0.532 396 S N -1.187 114.592 115.700 0.131 0.000 2.522 396 S HA -0.039 4.430 4.470 -0.002 0.000 0.227 396 S C 1.658 176.282 174.600 0.041 0.000 0.986 396 S CA 0.821 59.068 58.200 0.077 0.000 0.929 396 S CB -0.667 62.569 63.200 0.060 0.000 0.769 396 S HN 0.159 nan 8.310 nan 0.000 0.529 397 V N 1.155 121.082 119.914 0.021 0.000 3.174 397 V HA 0.311 4.430 4.120 -0.002 0.000 0.254 397 V C 1.039 177.135 176.094 0.004 0.000 1.120 397 V CA 0.362 62.664 62.300 0.003 0.000 1.114 397 V CB -0.493 31.321 31.823 -0.016 0.000 0.756 397 V HN 0.438 nan 8.190 nan 0.000 0.467 398 L N 1.032 122.261 121.223 0.011 0.000 2.436 398 L HA 0.288 4.627 4.340 -0.002 0.000 0.265 398 L C -2.092 174.796 176.870 0.029 0.000 1.168 398 L CA -1.710 53.140 54.840 0.016 0.000 0.815 398 L CB -0.108 41.965 42.059 0.024 0.000 1.109 398 L HN 0.044 nan 8.230 nan 0.000 0.462 399 P HA 0.001 nan 4.420 nan 0.000 0.262 399 P C -2.040 175.280 177.300 0.033 0.000 1.182 399 P CA -0.732 62.382 63.100 0.023 0.000 0.761 399 P CB 0.097 31.807 31.700 0.017 0.000 0.795 400 P HA -0.228 nan 4.420 nan 0.000 0.217 400 P C 1.106 178.425 177.300 0.031 0.000 1.148 400 P CA 1.691 64.810 63.100 0.033 0.000 0.834 400 P CB -0.136 31.577 31.700 0.022 0.000 0.783 401 S N -1.002 114.713 115.700 0.025 0.000 2.355 401 S HA -0.094 4.374 4.470 -0.002 0.000 0.222 401 S C 2.020 176.638 174.600 0.030 0.000 1.031 401 S CA 1.313 59.526 58.200 0.022 0.000 0.993 401 S CB -1.423 61.787 63.200 0.017 0.000 0.859 401 S HN -0.006 nan 8.310 nan 0.000 0.453 402 V N 2.564 122.499 119.914 0.035 0.000 2.358 402 V HA -0.145 3.974 4.120 -0.002 0.000 0.246 402 V C 2.833 178.972 176.094 0.075 0.000 1.047 402 V CA 1.580 63.907 62.300 0.044 0.000 1.035 402 V CB -1.457 30.387 31.823 0.035 0.000 0.658 402 V HN 0.561 nan 8.190 nan 0.000 0.452 403 A N 0.538 123.416 122.820 0.096 0.000 1.933 403 A HA -0.223 4.095 4.320 -0.002 0.000 0.218 403 A C 2.104 179.747 177.584 0.099 0.000 1.175 403 A CA 1.976 54.116 52.037 0.172 0.000 0.628 403 A CB -0.645 18.460 19.000 0.176 0.000 0.814 403 A HN 0.588 nan 8.150 nan 0.000 0.444 404 N N 0.002 118.729 118.700 0.044 0.000 2.166 404 N HA -0.137 4.601 4.740 -0.002 0.000 0.186 404 N C 1.643 177.159 175.510 0.011 0.000 1.019 404 N CA 1.509 54.564 53.050 0.007 0.000 0.856 404 N CB -0.395 38.095 38.487 0.005 0.000 0.993 404 N HN 0.668 nan 8.380 nan 0.000 0.426 405 E N 0.483 120.701 120.200 0.030 0.000 2.058 405 E HA -0.139 4.210 4.350 -0.002 0.000 0.194 405 E C 1.898 178.523 176.600 0.042 0.000 0.997 405 E CA 0.757 57.175 56.400 0.030 0.000 0.801 405 E CB -0.106 29.613 29.700 0.032 0.000 0.746 405 E HN 0.123 nan 8.360 nan 0.000 0.450 406 L N 0.694 121.966 121.223 0.081 0.000 2.083 406 L HA -0.122 4.216 4.340 -0.002 0.000 0.209 406 L C 1.421 178.336 176.870 0.074 0.000 1.083 406 L CA 1.526 56.442 54.840 0.126 0.000 0.752 406 L CB -0.191 42.036 42.059 0.280 0.000 0.899 406 L HN -0.050 nan 8.230 nan 0.000 0.433 407 R N 0.000 120.491 120.500 -0.015 0.000 2.786 407 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 407 R CA 0.000 56.030 56.100 -0.117 0.000 0.921 407 R CB 0.000 30.129 30.300 -0.285 0.000 0.687 407 R HN 0.000 nan 8.270 nan 0.000 0.535