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_F DATA FIRST_RESID 348 DATA SEQUENCE ATRDLVLLGE QFREEYKLTQ ELEXLTDRLQ LTLRALEDEK KKTDTLLYSV DATA SEQUENCE LPPSVANELR H 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 348 A HA 0.000 nan 4.320 nan 0.000 0.244 348 A C 0.000 177.571 177.584 -0.021 0.000 1.274 348 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 348 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 349 T N -0.781 113.761 114.554 -0.019 0.000 2.759 349 T HA -0.196 4.154 4.350 0.000 0.000 0.269 349 T C 1.820 176.504 174.700 -0.027 0.000 1.042 349 T CA 1.731 63.818 62.100 -0.022 0.000 1.140 349 T CB -0.376 68.482 68.868 -0.017 0.000 0.864 349 T HN 0.738 nan 8.240 nan 0.000 0.455 350 R N 1.353 121.839 120.500 -0.023 0.000 2.094 350 R HA -0.172 4.168 4.340 0.000 0.000 0.239 350 R C 1.972 178.252 176.300 -0.033 0.000 1.137 350 R CA 2.184 58.269 56.100 -0.024 0.000 0.943 350 R CB -0.501 29.788 30.300 -0.019 0.000 0.850 350 R HN 0.377 nan 8.270 nan 0.000 0.433 351 D N 0.569 120.948 120.400 -0.034 0.000 2.144 351 D HA -0.158 4.482 4.640 0.000 0.000 0.200 351 D C 1.876 178.136 176.300 -0.066 0.000 0.978 351 D CA 0.751 54.725 54.000 -0.044 0.000 0.833 351 D CB -0.195 40.583 40.800 -0.036 0.000 0.961 351 D HN 0.180 nan 8.370 nan 0.000 0.470 352 L N 0.802 121.988 121.223 -0.063 0.000 2.017 352 L HA -0.129 4.211 4.340 0.000 0.000 0.208 352 L C 2.255 179.067 176.870 -0.097 0.000 1.073 352 L CA 1.314 56.104 54.840 -0.083 0.000 0.745 352 L CB -0.612 41.412 42.059 -0.058 0.000 0.894 352 L HN -0.151 nan 8.230 nan 0.000 0.432 353 V N -0.170 119.703 119.914 -0.068 0.000 2.287 353 V HA -0.328 3.792 4.120 0.000 0.000 0.248 353 V C 2.608 178.657 176.094 -0.075 0.000 1.053 353 V CA 2.195 64.459 62.300 -0.060 0.000 1.027 353 V CB -0.593 31.208 31.823 -0.037 0.000 0.646 353 V HN 0.458 nan 8.190 nan 0.000 0.447 354 L N -0.919 120.262 121.223 -0.070 0.000 2.131 354 L HA -0.170 4.170 4.340 0.000 0.000 0.210 354 L C 2.369 179.173 176.870 -0.110 0.000 1.092 354 L CA 1.044 55.843 54.840 -0.068 0.000 0.759 354 L CB -0.503 41.528 42.059 -0.047 0.000 0.903 354 L HN 0.345 nan 8.230 nan 0.000 0.435 355 L N -0.038 121.082 121.223 -0.173 0.000 2.109 355 L HA 0.009 4.350 4.340 0.000 0.000 0.207 355 L C 2.343 178.902 176.870 -0.519 0.000 1.086 355 L CA 1.780 56.428 54.840 -0.320 0.000 0.760 355 L CB -0.895 40.962 42.059 -0.337 0.000 0.910 355 L HN 0.098 nan 8.230 nan 0.000 0.437 356 G N -0.930 107.662 108.800 -0.347 0.000 2.446 356 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 356 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 356 G C 1.431 176.272 174.900 -0.098 0.000 1.168 356 G CA 0.693 45.646 45.100 -0.245 0.000 0.771 356 G HN 0.401 nan 8.290 nan 0.000 0.551 357 E N 0.303 120.466 120.200 -0.063 0.000 2.150 357 E HA -0.085 4.265 4.350 0.000 0.000 0.193 357 E C 2.779 179.404 176.600 0.042 0.000 0.985 357 E CA 0.601 57.004 56.400 0.005 0.000 0.814 357 E CB -0.229 29.469 29.700 -0.003 0.000 0.752 357 E HN 0.354 nan 8.360 nan 0.000 0.466 358 Q N -0.200 119.608 119.800 0.013 0.000 2.096 358 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 358 Q C 2.097 178.236 176.000 0.231 0.000 0.982 358 Q CA 0.949 56.804 55.803 0.087 0.000 0.850 358 Q CB -0.459 28.317 28.738 0.064 0.000 0.901 358 Q HN 0.295 nan 8.270 nan 0.000 0.422 359 F N 0.645 120.591 119.950 -0.006 0.000 2.186 359 F HA -0.100 4.427 4.527 0.000 0.000 0.299 359 F C 2.449 178.284 175.800 0.058 0.000 1.090 359 F CA 0.813 58.793 58.000 -0.033 0.000 1.307 359 F CB -0.640 38.373 39.000 0.021 0.000 1.019 359 F HN 0.047 nan 8.300 nan 0.000 0.489 360 R N 0.430 121.124 120.500 0.323 0.000 2.083 360 R HA -0.134 4.206 4.340 0.000 0.000 0.237 360 R C 2.211 178.632 176.300 0.201 0.000 1.137 360 R CA 1.403 57.666 56.100 0.271 0.000 0.951 360 R CB -0.371 30.025 30.300 0.161 0.000 0.851 360 R HN 0.092 nan 8.270 nan 0.000 0.434 361 E N 0.466 120.747 120.200 0.134 0.000 2.077 361 E HA -0.194 4.156 4.350 0.000 0.000 0.193 361 E C 1.892 178.536 176.600 0.073 0.000 0.989 361 E CA 1.212 57.665 56.400 0.089 0.000 0.800 361 E CB -0.081 29.657 29.700 0.063 0.000 0.746 361 E HN 0.480 nan 8.360 nan 0.000 0.452 362 E N -0.131 120.097 120.200 0.046 0.000 2.077 362 E HA -0.167 4.184 4.350 0.000 0.000 0.193 362 E C 2.071 178.652 176.600 -0.032 0.000 0.989 362 E CA 0.752 57.133 56.400 -0.032 0.000 0.800 362 E CB -0.255 29.376 29.700 -0.116 0.000 0.746 362 E HN 0.385 nan 8.360 nan 0.000 0.452 363 Y N 1.212 121.525 120.300 0.021 0.000 2.207 363 Y HA -0.225 4.325 4.550 0.000 0.000 0.287 363 Y C 2.370 178.277 175.900 0.011 0.000 1.156 363 Y CA 1.054 59.160 58.100 0.010 0.000 1.182 363 Y CB 0.084 38.556 38.460 0.020 0.000 0.979 363 Y HN -0.054 nan 8.280 nan 0.000 0.521 364 K N 0.009 120.521 120.400 0.186 0.000 2.097 364 K HA -0.178 4.142 4.320 0.000 0.000 0.206 364 K C 1.856 178.501 176.600 0.075 0.000 1.049 364 K CA 1.344 57.695 56.287 0.107 0.000 0.933 364 K CB -0.258 32.290 32.500 0.080 0.000 0.717 364 K HN 0.322 nan 8.250 nan 0.000 0.442 365 L N 0.600 121.860 121.223 0.061 0.000 2.109 365 L HA -0.144 4.197 4.340 0.000 0.000 0.207 365 L C 2.687 179.577 176.870 0.034 0.000 1.086 365 L CA 1.481 56.342 54.840 0.035 0.000 0.760 365 L CB -0.818 41.252 42.059 0.019 0.000 0.910 365 L HN 0.351 nan 8.230 nan 0.000 0.437 366 T N -3.367 111.213 114.554 0.043 0.000 2.915 366 T HA -0.248 4.103 4.350 0.000 0.000 0.269 366 T C 1.752 176.487 174.700 0.057 0.000 1.071 366 T CA 1.133 63.259 62.100 0.042 0.000 1.132 366 T CB -0.193 68.699 68.868 0.041 0.000 0.878 366 T HN 0.335 nan 8.240 nan 0.000 0.479 367 Q N 1.053 120.898 119.800 0.075 0.000 2.050 367 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 367 Q C 2.425 178.446 176.000 0.035 0.000 0.980 367 Q CA 1.765 57.601 55.803 0.055 0.000 0.840 367 Q CB -0.189 28.582 28.738 0.056 0.000 0.898 367 Q HN 0.789 nan 8.270 nan 0.000 0.424 368 E N 0.016 120.235 120.200 0.033 0.000 2.077 368 E HA -0.192 4.158 4.350 0.000 0.000 0.193 368 E C 2.096 178.707 176.600 0.018 0.000 0.989 368 E CA 0.954 57.367 56.400 0.022 0.000 0.800 368 E CB -0.100 29.613 29.700 0.021 0.000 0.746 368 E HN 0.423 nan 8.360 nan 0.000 0.452 369 L N 0.908 122.142 121.223 0.018 0.000 2.042 369 L HA -0.151 4.189 4.340 0.000 0.000 0.210 369 L C 1.487 178.364 176.870 0.013 0.000 1.076 369 L CA 1.000 55.848 54.840 0.013 0.000 0.749 369 L CB -0.437 41.628 42.059 0.011 0.000 0.893 369 L HN 0.167 nan 8.230 nan 0.000 0.432 373 T N -0.234 114.324 114.554 0.006 0.000 2.904 373 T HA -0.101 4.250 4.350 0.000 0.000 0.267 373 T C 1.112 175.815 174.700 0.004 0.000 1.059 373 T CA 1.664 63.767 62.100 0.005 0.000 1.137 373 T CB -0.106 68.764 68.868 0.005 0.000 0.879 373 T HN 0.188 nan 8.240 nan 0.000 0.467 374 D N 1.218 121.620 120.400 0.005 0.000 2.117 374 D HA -0.028 4.613 4.640 0.000 0.000 0.197 374 D C 2.378 178.680 176.300 0.003 0.000 0.987 374 D CA 0.945 54.947 54.000 0.004 0.000 0.829 374 D CB -0.178 40.624 40.800 0.004 0.000 0.961 374 D HN 0.300 nan 8.370 nan 0.000 0.460 375 R N 0.021 120.523 120.500 0.004 0.000 2.096 375 R HA -0.011 4.330 4.340 0.000 0.000 0.235 375 R C 2.508 178.810 176.300 0.003 0.000 1.127 375 R CA 0.469 56.571 56.100 0.003 0.000 0.968 375 R CB -0.307 29.995 30.300 0.003 0.000 0.861 375 R HN 0.221 nan 8.270 nan 0.000 0.440 376 L N 0.730 121.954 121.223 0.003 0.000 2.042 376 L HA -0.245 4.095 4.340 0.000 0.000 0.210 376 L C 2.623 179.494 176.870 0.002 0.000 1.076 376 L CA 1.336 56.177 54.840 0.002 0.000 0.749 376 L CB -0.403 41.657 42.059 0.002 0.000 0.893 376 L HN 0.277 nan 8.230 nan 0.000 0.432 377 Q N -0.309 119.492 119.800 0.002 0.000 2.124 377 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 377 Q C 2.347 178.348 176.000 0.002 0.000 0.977 377 Q CA 1.399 57.203 55.803 0.002 0.000 0.850 377 Q CB -0.221 28.518 28.738 0.002 0.000 0.901 377 Q HN 0.541 nan 8.270 nan 0.000 0.429 378 L N 0.131 121.355 121.223 0.002 0.000 2.109 378 L HA -0.140 4.200 4.340 0.000 0.000 0.207 378 L C 2.359 179.229 176.870 0.001 0.000 1.086 378 L CA 1.203 56.044 54.840 0.002 0.000 0.760 378 L CB -0.387 41.673 42.059 0.002 0.000 0.910 378 L HN 0.199 nan 8.230 nan 0.000 0.437 379 T N -0.070 114.485 114.554 0.001 0.000 2.821 379 T HA -0.117 4.233 4.350 0.000 0.000 0.267 379 T C 1.938 176.638 174.700 0.001 0.000 1.046 379 T CA 0.988 63.089 62.100 0.001 0.000 1.139 379 T CB -0.147 68.721 68.868 0.001 0.000 0.871 379 T HN 0.170 nan 8.240 nan 0.000 0.454 380 L N 0.611 121.834 121.223 0.001 0.000 2.056 380 L HA -0.053 4.288 4.340 0.000 0.000 0.207 380 L C 2.837 179.707 176.870 0.000 0.000 1.078 380 L CA 1.081 55.921 54.840 0.000 0.000 0.749 380 L CB -0.367 41.692 42.059 0.001 0.000 0.901 380 L HN 0.111 nan 8.230 nan 0.000 0.433 381 R N 0.790 121.290 120.500 0.001 0.000 2.081 381 R HA -0.142 4.199 4.340 0.000 0.000 0.235 381 R C 2.171 178.471 176.300 0.000 0.000 1.131 381 R CA 1.739 57.840 56.100 0.001 0.000 0.960 381 R CB -0.661 29.639 30.300 0.001 0.000 0.856 381 R HN 0.304 nan 8.270 nan 0.000 0.436 382 A N 0.489 123.310 122.820 0.001 0.000 1.902 382 A HA -0.119 4.201 4.320 0.000 0.000 0.217 382 A C 2.069 179.653 177.584 0.000 0.000 1.181 382 A CA 1.544 53.581 52.037 0.001 0.000 0.623 382 A CB -0.706 18.294 19.000 0.001 0.000 0.818 382 A HN 0.387 nan 8.150 nan 0.000 0.443 383 L N 0.019 121.242 121.223 -0.000 0.000 2.093 383 L HA -0.090 4.250 4.340 0.000 0.000 0.208 383 L C 2.223 179.092 176.870 -0.001 0.000 1.085 383 L CA 2.578 57.418 54.840 -0.001 0.000 0.755 383 L CB -0.615 41.444 42.059 -0.001 0.000 0.904 383 L HN 0.600 nan 8.230 nan 0.000 0.435 384 E N -0.707 119.492 120.200 -0.001 0.000 2.085 384 E HA -0.258 4.092 4.350 0.000 0.000 0.194 384 E C 1.577 178.176 176.600 -0.002 0.000 0.994 384 E CA 1.649 58.048 56.400 -0.003 0.000 0.801 384 E CB -0.010 29.689 29.700 -0.002 0.000 0.743 384 E HN 0.548 nan 8.360 nan 0.000 0.453 385 D N 0.097 120.497 120.400 -0.000 0.000 2.144 385 D HA -0.142 4.498 4.640 0.000 0.000 0.200 385 D C 1.829 178.130 176.300 0.002 0.000 0.978 385 D CA 0.909 54.909 54.000 0.001 0.000 0.833 385 D CB -0.211 40.590 40.800 0.001 0.000 0.961 385 D HN 0.154 nan 8.370 nan 0.000 0.470 386 E N 1.003 121.204 120.200 0.001 0.000 2.106 386 E HA -0.081 4.269 4.350 0.000 0.000 0.192 386 E C 1.795 178.396 176.600 0.003 0.000 0.984 386 E CA 0.980 57.381 56.400 0.002 0.000 0.806 386 E CB 0.076 29.777 29.700 0.000 0.000 0.750 386 E HN 0.135 nan 8.360 nan 0.000 0.458 387 K N 0.170 120.571 120.400 0.002 0.000 2.097 387 K HA -0.154 4.166 4.320 0.000 0.000 0.206 387 K C 2.138 178.742 176.600 0.007 0.000 1.049 387 K CA 1.299 57.588 56.287 0.003 0.000 0.933 387 K CB -0.121 32.378 32.500 -0.001 0.000 0.717 387 K HN 0.029 nan 8.250 nan 0.000 0.442 388 K N 1.806 122.208 120.400 0.004 0.000 2.063 388 K HA -0.194 4.126 4.320 0.000 0.000 0.208 388 K C 1.761 178.372 176.600 0.018 0.000 1.048 388 K CA 1.571 57.862 56.287 0.007 0.000 0.928 388 K CB 0.049 32.550 32.500 0.002 0.000 0.713 388 K HN -0.021 nan 8.250 nan 0.000 0.442 389 K N -0.086 120.322 120.400 0.014 0.000 2.097 389 K HA -0.088 4.232 4.320 0.000 0.000 0.206 389 K C 2.097 178.708 176.600 0.018 0.000 1.049 389 K CA 1.968 58.264 56.287 0.015 0.000 0.933 389 K CB -0.080 32.426 32.500 0.009 0.000 0.717 389 K HN 0.271 nan 8.250 nan 0.000 0.442 390 T N 0.757 115.319 114.554 0.014 0.000 2.777 390 T HA -0.166 4.184 4.350 0.000 0.000 0.266 390 T C 1.466 176.180 174.700 0.023 0.000 1.040 390 T CA 1.744 63.849 62.100 0.008 0.000 1.141 390 T CB -0.334 68.535 68.868 0.001 0.000 0.868 390 T HN 0.356 nan 8.240 nan 0.000 0.444 391 D N 0.662 121.095 120.400 0.055 0.000 2.104 391 D HA -0.125 4.515 4.640 0.000 0.000 0.194 391 D C 2.101 178.515 176.300 0.189 0.000 0.994 391 D CA 1.510 55.594 54.000 0.139 0.000 0.830 391 D CB -0.123 40.749 40.800 0.120 0.000 0.959 391 D HN 0.238 nan 8.370 nan 0.000 0.452 392 T N 0.232 114.851 114.554 0.109 0.000 2.684 392 T HA -0.170 4.180 4.350 0.000 0.000 0.267 392 T C 1.775 176.525 174.700 0.083 0.000 1.036 392 T CA 1.063 63.222 62.100 0.099 0.000 1.148 392 T CB -0.425 68.475 68.868 0.054 0.000 0.863 392 T HN 0.107 nan 8.240 nan 0.000 0.436 393 L N 0.922 122.171 121.223 0.042 0.000 2.012 393 L HA 0.014 4.354 4.340 0.000 0.000 0.210 393 L C 2.194 179.051 176.870 -0.021 0.000 1.073 393 L CA 1.500 56.346 54.840 0.011 0.000 0.748 393 L CB -0.865 41.191 42.059 -0.004 0.000 0.891 393 L HN 0.182 nan 8.230 nan 0.000 0.431 394 L N -1.471 119.711 121.223 -0.067 0.000 2.046 394 L HA -0.220 4.120 4.340 0.000 0.000 0.208 394 L C 1.980 178.680 176.870 -0.284 0.000 1.077 394 L CA 1.847 56.550 54.840 -0.227 0.000 0.747 394 L CB -0.690 41.133 42.059 -0.393 0.000 0.896 394 L HN 0.340 nan 8.230 nan 0.000 0.432 395 Y N -1.012 119.288 120.300 -0.001 0.000 2.511 395 Y HA 0.015 4.565 4.550 0.000 0.000 0.279 395 Y C 2.680 178.582 175.900 0.004 0.000 1.157 395 Y CA 0.678 58.780 58.100 0.003 0.000 1.300 395 Y CB -0.617 37.846 38.460 0.006 0.000 1.052 395 Y HN 0.376 nan 8.280 nan 0.000 0.529 396 S N -0.451 115.310 115.700 0.102 0.000 2.423 396 S HA -0.136 4.335 4.470 0.000 0.000 0.231 396 S C 1.861 176.485 174.600 0.040 0.000 1.014 396 S CA 1.071 59.310 58.200 0.064 0.000 0.965 396 S CB -1.162 62.062 63.200 0.041 0.000 0.785 396 S HN 0.316 nan 8.310 nan 0.000 0.495 397 V N -0.930 118.996 119.914 0.019 0.000 3.510 397 V HA 0.408 4.528 4.120 0.000 0.000 0.270 397 V C 0.566 176.671 176.094 0.020 0.000 1.201 397 V CA 0.043 62.348 62.300 0.008 0.000 1.166 397 V CB -1.097 30.717 31.823 -0.015 0.000 0.825 397 V HN 0.440 nan 8.190 nan 0.000 0.484 398 L N 0.652 121.902 121.223 0.045 0.000 2.344 398 L HA 0.557 4.898 4.340 0.000 0.000 0.272 398 L C -2.244 174.657 176.870 0.052 0.000 1.035 398 L CA -2.123 52.750 54.840 0.056 0.000 0.807 398 L CB 1.246 43.366 42.059 0.101 0.000 1.237 398 L HN 0.007 nan 8.230 nan 0.000 0.442 399 P HA 0.058 nan 4.420 nan 0.000 0.265 399 P C -2.073 175.250 177.300 0.039 0.000 1.193 399 P CA -0.857 62.263 63.100 0.033 0.000 0.765 399 P CB 0.169 31.884 31.700 0.026 0.000 0.823 400 P HA -0.286 nan 4.420 nan 0.000 0.217 400 P C 1.507 178.819 177.300 0.021 0.000 1.158 400 P CA 2.097 65.214 63.100 0.028 0.000 0.887 400 P CB -0.291 31.420 31.700 0.018 0.000 0.792 401 S N -1.611 114.099 115.700 0.017 0.000 2.383 401 S HA -0.107 4.363 4.470 0.000 0.000 0.227 401 S C 1.982 176.592 174.600 0.016 0.000 1.026 401 S CA 1.411 59.618 58.200 0.011 0.000 0.981 401 S CB -1.657 61.548 63.200 0.009 0.000 0.818 401 S HN -0.027 nan 8.310 nan 0.000 0.472 402 V N 2.713 122.645 119.914 0.029 0.000 2.307 402 V HA -0.066 4.054 4.120 0.000 0.000 0.245 402 V C 3.173 179.302 176.094 0.058 0.000 1.045 402 V CA 1.556 63.881 62.300 0.042 0.000 1.024 402 V CB -1.587 30.266 31.823 0.050 0.000 0.651 402 V HN 0.641 nan 8.190 nan 0.000 0.449 403 A N 0.798 123.664 122.820 0.075 0.000 1.917 403 A HA -0.268 4.052 4.320 0.000 0.000 0.219 403 A C 2.027 179.585 177.584 -0.043 0.000 1.182 403 A CA 2.302 54.392 52.037 0.089 0.000 0.633 403 A CB -0.741 18.331 19.000 0.120 0.000 0.819 403 A HN 0.609 nan 8.150 nan 0.000 0.448 404 N N -0.176 118.506 118.700 -0.029 0.000 2.309 404 N HA -0.091 4.650 4.740 0.000 0.000 0.182 404 N C 1.522 177.004 175.510 -0.047 0.000 1.018 404 N CA 1.092 54.111 53.050 -0.050 0.000 0.876 404 N CB -0.281 38.189 38.487 -0.029 0.000 0.972 404 N HN 0.484 nan 8.380 nan 0.000 0.434 405 E N 0.631 120.818 120.200 -0.021 0.000 2.107 405 E HA 0.023 4.373 4.350 0.000 0.000 0.191 405 E C 2.052 178.648 176.600 -0.007 0.000 0.982 405 E CA 0.399 56.791 56.400 -0.012 0.000 0.809 405 E CB 0.026 29.729 29.700 0.005 0.000 0.756 405 E HN 0.378 nan 8.360 nan 0.000 0.459 406 L N 0.751 121.976 121.223 0.004 0.000 2.202 406 L HA 0.033 4.373 4.340 0.000 0.000 0.205 406 L C 1.612 178.477 176.870 -0.008 0.000 1.083 406 L CA 0.102 54.972 54.840 0.050 0.000 0.790 406 L CB -0.138 42.019 42.059 0.163 0.000 0.942 406 L HN -0.006 nan 8.230 nan 0.000 0.452 407 R N 0.320 120.681 120.500 -0.233 0.000 2.594 407 R HA 0.182 4.522 4.340 0.000 0.000 0.272 407 R C -0.687 175.590 176.300 -0.039 0.000 1.074 407 R CA -0.010 55.819 56.100 -0.451 0.000 1.105 407 R CB 0.590 30.317 30.300 -0.955 0.000 1.008 407 R HN 0.188 nan 8.270 nan 0.000 0.472 408 H N 0.000 118.984 119.070 -0.144 0.000 2.539 408 H HA 0.000 4.556 4.556 0.000 0.000 0.296 408 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 408 H CB 0.000 29.723 29.762 -0.065 0.000 1.292 408 H HN 0.000 nan 8.280 nan 0.000 0.496