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 2w6a_1_A DATA FIRST_RESID 421 DATA SEQUENCE GPLGXXDGAV TLQEYLELKK ALATSEAKVQ QLMKVNSSLS DELRKLQREI DATA SEQUENCE HKLQAENLQL RQP 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 421 G HA2 0.000 nan 3.960 nan 0.000 0.244 421 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 421 G C 0.000 174.613 174.900 -0.478 0.000 0.946 421 G CA 0.000 44.464 45.100 -1.061 0.000 0.502 422 P HA 0.623 nan 4.420 nan 0.000 0.276 422 P C 0.204 177.429 177.300 -0.124 0.000 1.252 422 P CA -0.332 62.662 63.100 -0.176 0.000 0.802 422 P CB 0.392 32.025 31.700 -0.112 0.000 1.035 423 L N 0.768 121.945 121.223 -0.075 0.000 2.418 423 L HA 0.645 4.985 4.340 0.001 0.000 0.265 423 L C 1.270 178.123 176.870 -0.028 0.000 1.143 423 L CA -0.301 54.511 54.840 -0.047 0.000 0.809 423 L CB -0.542 41.496 42.059 -0.035 0.000 1.124 423 L HN 0.717 nan 8.230 nan 0.000 0.456 428 G N -0.544 108.253 108.800 -0.004 0.000 2.642 428 G HA2 0.584 4.544 3.960 0.001 0.000 0.291 428 G HA3 0.584 4.544 3.960 0.001 0.000 0.291 428 G C 1.103 176.005 174.900 0.002 0.000 1.345 428 G CA -0.072 45.026 45.100 -0.003 0.000 1.043 428 G HN 0.226 nan 8.290 nan 0.000 0.528 429 A N -1.547 121.276 122.820 0.004 0.000 2.015 429 A HA 0.295 4.615 4.320 0.001 0.000 0.219 429 A C 0.765 178.358 177.584 0.016 0.000 1.163 429 A CA 1.064 53.107 52.037 0.009 0.000 0.646 429 A CB -0.222 18.784 19.000 0.009 0.000 0.806 429 A HN 0.535 nan 8.150 nan 0.000 0.448 430 V N 1.206 121.131 119.914 0.018 0.000 2.444 430 V HA 0.379 4.500 4.120 0.001 0.000 0.294 430 V C 0.346 176.458 176.094 0.029 0.000 1.022 430 V CA -0.256 62.065 62.300 0.035 0.000 0.850 430 V CB 1.335 33.188 31.823 0.051 0.000 0.992 430 V HN 0.494 nan 8.190 nan 0.000 0.426 431 T N 2.027 116.604 114.554 0.039 0.000 2.874 431 T HA 0.381 4.731 4.350 0.001 0.000 0.281 431 T C 1.032 175.766 174.700 0.058 0.000 0.994 431 T CA -0.425 61.695 62.100 0.033 0.000 1.015 431 T CB 1.305 70.191 68.868 0.030 0.000 1.028 431 T HN 0.367 nan 8.240 nan 0.000 0.523 432 L N 0.658 121.904 121.223 0.039 0.000 2.083 432 L HA -0.025 4.315 4.340 0.001 0.000 0.209 432 L C 2.718 179.656 176.870 0.114 0.000 1.083 432 L CA 1.971 56.851 54.840 0.067 0.000 0.752 432 L CB -1.205 40.871 42.059 0.028 0.000 0.899 432 L HN 0.911 nan 8.230 nan 0.000 0.433 433 Q N 0.071 119.914 119.800 0.071 0.000 2.084 433 Q HA -0.229 4.111 4.340 0.001 0.000 0.202 433 Q C 2.084 178.123 176.000 0.065 0.000 0.978 433 Q CA 2.179 58.018 55.803 0.060 0.000 0.844 433 Q CB -0.222 28.538 28.738 0.036 0.000 0.898 433 Q HN 0.669 nan 8.270 nan 0.000 0.426 434 E N -1.153 119.089 120.200 0.071 0.000 2.077 434 E HA -0.227 4.123 4.350 0.001 0.000 0.193 434 E C 1.772 178.422 176.600 0.082 0.000 0.989 434 E CA 1.273 57.711 56.400 0.063 0.000 0.800 434 E CB -0.335 29.403 29.700 0.062 0.000 0.746 434 E HN 0.486 nan 8.360 nan 0.000 0.452 435 Y N 1.390 121.690 120.300 -0.000 0.000 2.145 435 Y HA -0.209 4.341 4.550 0.001 0.000 0.286 435 Y C 1.947 177.847 175.900 -0.000 0.000 1.145 435 Y CA 1.453 59.553 58.100 -0.000 0.000 1.148 435 Y CB -0.142 38.318 38.460 -0.000 0.000 0.981 435 Y HN -0.058 nan 8.280 nan 0.000 0.507 436 L N -0.066 121.207 121.223 0.083 0.000 2.056 436 L HA -0.198 4.143 4.340 0.001 0.000 0.207 436 L C 2.343 179.175 176.870 -0.064 0.000 1.078 436 L CA 1.707 56.543 54.840 -0.007 0.000 0.749 436 L CB -0.595 41.504 42.059 0.068 0.000 0.901 436 L HN 0.267 nan 8.230 nan 0.000 0.433 437 E N 0.012 120.193 120.200 -0.031 0.000 2.110 437 E HA -0.255 4.095 4.350 0.001 0.000 0.193 437 E C 2.086 178.646 176.600 -0.067 0.000 0.988 437 E CA 1.066 57.444 56.400 -0.036 0.000 0.804 437 E CB -0.116 29.576 29.700 -0.014 0.000 0.745 437 E HN 0.246 nan 8.360 nan 0.000 0.458 438 L N 1.460 122.624 121.223 -0.099 0.000 2.056 438 L HA -0.139 4.201 4.340 0.001 0.000 0.207 438 L C 1.835 178.609 176.870 -0.161 0.000 1.078 438 L CA 1.755 56.524 54.840 -0.118 0.000 0.749 438 L CB -0.149 41.836 42.059 -0.124 0.000 0.901 438 L HN -0.136 nan 8.230 nan 0.000 0.433 439 K N 0.092 120.340 120.400 -0.254 0.000 2.097 439 K HA -0.233 4.088 4.320 0.001 0.000 0.206 439 K C 2.144 178.670 176.600 -0.123 0.000 1.049 439 K CA 1.557 57.708 56.287 -0.228 0.000 0.933 439 K CB -0.272 32.043 32.500 -0.309 0.000 0.717 439 K HN 0.423 nan 8.250 nan 0.000 0.442 440 K N 0.774 121.116 120.400 -0.096 0.000 2.057 440 K HA -0.058 4.262 4.320 0.001 0.000 0.206 440 K C 2.079 178.649 176.600 -0.049 0.000 1.050 440 K CA 1.110 57.363 56.287 -0.057 0.000 0.935 440 K CB -0.049 32.427 32.500 -0.040 0.000 0.715 440 K HN 0.057 nan 8.250 nan 0.000 0.439 441 A N 1.236 124.024 122.820 -0.053 0.000 1.902 441 A HA -0.138 4.183 4.320 0.001 0.000 0.217 441 A C 2.031 179.591 177.584 -0.041 0.000 1.181 441 A CA 1.274 53.286 52.037 -0.041 0.000 0.623 441 A CB -0.583 18.393 19.000 -0.039 0.000 0.818 441 A HN 0.388 nan 8.150 nan 0.000 0.443 442 L N -0.269 120.922 121.223 -0.053 0.000 2.056 442 L HA -0.024 4.317 4.340 0.001 0.000 0.207 442 L C 2.657 179.504 176.870 -0.038 0.000 1.078 442 L CA 2.130 56.942 54.840 -0.046 0.000 0.749 442 L CB -0.767 41.257 42.059 -0.059 0.000 0.901 442 L HN 0.331 nan 8.230 nan 0.000 0.433 443 A N -1.615 121.180 122.820 -0.041 0.000 1.902 443 A HA -0.197 4.123 4.320 0.001 0.000 0.217 443 A C 2.258 179.828 177.584 -0.023 0.000 1.181 443 A CA 2.249 54.268 52.037 -0.031 0.000 0.623 443 A CB -1.192 17.790 19.000 -0.031 0.000 0.818 443 A HN 0.506 nan 8.150 nan 0.000 0.443 444 T N -0.660 113.880 114.554 -0.024 0.000 2.746 444 T HA -0.132 4.218 4.350 0.001 0.000 0.267 444 T C 2.281 176.972 174.700 -0.017 0.000 1.039 444 T CA 1.745 63.834 62.100 -0.019 0.000 1.142 444 T CB -0.303 68.553 68.868 -0.019 0.000 0.866 444 T HN 0.524 nan 8.240 nan 0.000 0.444 445 S N 0.623 116.312 115.700 -0.019 0.000 2.368 445 S HA -0.109 4.362 4.470 0.001 0.000 0.224 445 S C 2.033 176.624 174.600 -0.014 0.000 1.029 445 S CA 1.195 59.385 58.200 -0.016 0.000 0.988 445 S CB -0.263 62.927 63.200 -0.017 0.000 0.838 445 S HN 0.553 nan 8.310 nan 0.000 0.462 446 E N 0.880 121.070 120.200 -0.016 0.000 2.077 446 E HA -0.103 4.248 4.350 0.001 0.000 0.193 446 E C 2.366 178.959 176.600 -0.011 0.000 0.989 446 E CA 1.068 57.460 56.400 -0.013 0.000 0.800 446 E CB -0.310 29.381 29.700 -0.014 0.000 0.746 446 E HN 0.621 nan 8.360 nan 0.000 0.452 447 A N 1.626 124.439 122.820 -0.011 0.000 1.902 447 A HA -0.234 4.086 4.320 0.001 0.000 0.217 447 A C 2.067 179.646 177.584 -0.008 0.000 1.181 447 A CA 1.641 53.672 52.037 -0.009 0.000 0.623 447 A CB -0.352 18.642 19.000 -0.010 0.000 0.818 447 A HN 0.064 nan 8.150 nan 0.000 0.443 448 K N -0.359 120.036 120.400 -0.009 0.000 2.097 448 K HA -0.071 4.249 4.320 0.001 0.000 0.205 448 K C 1.791 178.387 176.600 -0.007 0.000 1.050 448 K CA 1.395 57.677 56.287 -0.008 0.000 0.938 448 K CB -0.236 32.259 32.500 -0.008 0.000 0.718 448 K HN 0.226 nan 8.250 nan 0.000 0.442 449 V N 1.537 121.446 119.914 -0.007 0.000 2.332 449 V HA -0.271 3.850 4.120 0.001 0.000 0.248 449 V C 2.470 178.561 176.094 -0.005 0.000 1.055 449 V CA 1.669 63.966 62.300 -0.006 0.000 1.038 449 V CB -0.447 31.372 31.823 -0.007 0.000 0.651 449 V HN 0.423 nan 8.190 nan 0.000 0.450 450 Q N -0.515 119.282 119.800 -0.006 0.000 2.084 450 Q HA -0.242 4.098 4.340 0.001 0.000 0.202 450 Q C 2.258 178.255 176.000 -0.004 0.000 0.978 450 Q CA 1.842 57.642 55.803 -0.005 0.000 0.844 450 Q CB -0.390 28.345 28.738 -0.005 0.000 0.898 450 Q HN 0.666 nan 8.270 nan 0.000 0.426 451 Q N 0.641 120.438 119.800 -0.005 0.000 2.079 451 Q HA -0.044 4.296 4.340 0.001 0.000 0.200 451 Q C 2.100 178.097 176.000 -0.004 0.000 0.974 451 Q CA 1.069 56.869 55.803 -0.004 0.000 0.840 451 Q CB -0.302 28.433 28.738 -0.005 0.000 0.898 451 Q HN 0.348 nan 8.270 nan 0.000 0.430 452 L N -0.627 120.594 121.223 -0.004 0.000 2.042 452 L HA -0.204 4.136 4.340 0.001 0.000 0.210 452 L C 2.451 179.319 176.870 -0.003 0.000 1.076 452 L CA 1.384 56.222 54.840 -0.004 0.000 0.749 452 L CB -0.364 41.693 42.059 -0.004 0.000 0.893 452 L HN 0.343 nan 8.230 nan 0.000 0.432 453 M N -0.769 118.829 119.600 -0.003 0.000 2.117 453 M HA -0.238 4.242 4.480 0.001 0.000 0.262 453 M C 2.371 178.669 176.300 -0.003 0.000 1.065 453 M CA 1.654 56.953 55.300 -0.003 0.000 1.114 453 M CB -0.341 32.257 32.600 -0.003 0.000 1.361 453 M HN 0.134 nan 8.290 nan 0.000 0.408 454 K N 0.581 120.979 120.400 -0.003 0.000 2.002 454 K HA -0.141 4.179 4.320 0.001 0.000 0.209 454 K C 1.713 178.311 176.600 -0.003 0.000 1.048 454 K CA 1.570 57.855 56.287 -0.003 0.000 0.930 454 K CB -0.093 32.405 32.500 -0.003 0.000 0.714 454 K HN 0.121 nan 8.250 nan 0.000 0.438 455 V N 2.274 122.186 119.914 -0.003 0.000 2.295 455 V HA -0.267 3.853 4.120 0.001 0.000 0.246 455 V C 1.991 178.083 176.094 -0.003 0.000 1.049 455 V CA 2.053 64.351 62.300 -0.004 0.000 1.024 455 V CB -0.739 31.081 31.823 -0.004 0.000 0.648 455 V HN 0.415 nan 8.190 nan 0.000 0.447 456 N N -0.113 118.585 118.700 -0.003 0.000 2.166 456 N HA -0.139 4.602 4.740 0.001 0.000 0.186 456 N C 2.127 177.635 175.510 -0.003 0.000 1.019 456 N CA 1.677 54.725 53.050 -0.003 0.000 0.856 456 N CB -0.503 37.983 38.487 -0.002 0.000 0.993 456 N HN 0.452 nan 8.380 nan 0.000 0.426 457 S N -0.051 115.648 115.700 -0.002 0.000 2.356 457 S HA -0.115 4.355 4.470 0.001 0.000 0.223 457 S C 2.138 176.737 174.600 -0.003 0.000 1.032 457 S CA 1.620 59.819 58.200 -0.002 0.000 1.005 457 S CB -0.463 62.736 63.200 -0.002 0.000 0.867 457 S HN 0.357 nan 8.310 nan 0.000 0.449 458 S N 0.794 116.492 115.700 -0.003 0.000 2.359 458 S HA -0.027 4.443 4.470 0.001 0.000 0.224 458 S C 1.869 176.466 174.600 -0.005 0.000 1.035 458 S CA 1.538 59.736 58.200 -0.004 0.000 1.018 458 S CB -0.637 62.561 63.200 -0.004 0.000 0.876 458 S HN 0.588 nan 8.310 nan 0.000 0.448 459 L N 0.920 122.140 121.223 -0.005 0.000 2.131 459 L HA -0.055 4.285 4.340 0.001 0.000 0.210 459 L C 2.696 179.563 176.870 -0.006 0.000 1.092 459 L CA 1.229 56.065 54.840 -0.006 0.000 0.759 459 L CB -0.642 41.414 42.059 -0.005 0.000 0.903 459 L HN 0.311 nan 8.230 nan 0.000 0.435 460 S N -0.459 115.239 115.700 -0.004 0.000 2.402 460 S HA -0.143 4.328 4.470 0.001 0.000 0.229 460 S C 1.469 176.066 174.600 -0.004 0.000 1.021 460 S CA 1.073 59.271 58.200 -0.003 0.000 0.974 460 S CB -0.182 63.018 63.200 -0.001 0.000 0.800 460 S HN 0.432 nan 8.310 nan 0.000 0.484 461 D N 1.111 121.508 120.400 -0.004 0.000 2.117 461 D HA -0.065 4.576 4.640 0.001 0.000 0.198 461 D C 2.011 178.306 176.300 -0.009 0.000 0.982 461 D CA 0.884 54.881 54.000 -0.005 0.000 0.828 461 D CB -0.321 40.477 40.800 -0.004 0.000 0.967 461 D HN 0.292 nan 8.370 nan 0.000 0.464 462 E N 0.504 120.698 120.200 -0.011 0.000 2.110 462 E HA -0.126 4.224 4.350 0.001 0.000 0.193 462 E C 1.985 178.573 176.600 -0.020 0.000 0.988 462 E CA 0.340 56.731 56.400 -0.015 0.000 0.804 462 E CB -0.341 29.351 29.700 -0.013 0.000 0.745 462 E HN 0.164 nan 8.360 nan 0.000 0.458 463 L N 0.491 121.705 121.223 -0.016 0.000 2.012 463 L HA -0.186 4.155 4.340 0.001 0.000 0.210 463 L C 2.116 178.970 176.870 -0.028 0.000 1.073 463 L CA 1.767 56.596 54.840 -0.019 0.000 0.748 463 L CB -0.265 41.787 42.059 -0.010 0.000 0.891 463 L HN 0.028 nan 8.230 nan 0.000 0.431 464 R N 0.048 120.536 120.500 -0.020 0.000 2.096 464 R HA -0.140 4.200 4.340 0.001 0.000 0.235 464 R C 2.255 178.527 176.300 -0.047 0.000 1.127 464 R CA 1.189 57.275 56.100 -0.022 0.000 0.968 464 R CB -0.841 29.456 30.300 -0.005 0.000 0.861 464 R HN 0.455 nan 8.270 nan 0.000 0.440 465 K N 1.390 121.766 120.400 -0.040 0.000 2.025 465 K HA -0.066 4.254 4.320 0.001 0.000 0.207 465 K C 2.106 178.661 176.600 -0.075 0.000 1.049 465 K CA 1.112 57.370 56.287 -0.048 0.000 0.933 465 K CB -0.178 32.303 32.500 -0.032 0.000 0.714 465 K HN 0.159 nan 8.250 nan 0.000 0.438 466 L N 0.863 122.045 121.223 -0.069 0.000 2.093 466 L HA -0.169 4.172 4.340 0.001 0.000 0.208 466 L C 2.744 179.532 176.870 -0.136 0.000 1.085 466 L CA 1.200 55.992 54.840 -0.080 0.000 0.755 466 L CB -0.393 41.634 42.059 -0.053 0.000 0.904 466 L HN 0.286 nan 8.230 nan 0.000 0.435 467 Q N -0.223 119.479 119.800 -0.163 0.000 2.084 467 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 467 Q C 2.362 177.954 176.000 -0.679 0.000 0.978 467 Q CA 1.352 56.979 55.803 -0.293 0.000 0.844 467 Q CB -0.076 28.560 28.738 -0.170 0.000 0.898 467 Q HN 0.435 nan 8.270 nan 0.000 0.426 468 R N 0.446 120.664 120.500 -0.470 0.000 2.120 468 R HA -0.157 4.184 4.340 0.001 0.000 0.234 468 R C 2.085 178.232 176.300 -0.255 0.000 1.123 468 R CA 1.184 57.040 56.100 -0.407 0.000 0.975 468 R CB -0.088 30.141 30.300 -0.117 0.000 0.866 468 R HN 0.340 nan 8.270 nan 0.000 0.446 469 E N 0.644 120.736 120.200 -0.179 0.000 2.106 469 E HA -0.157 4.193 4.350 0.001 0.000 0.192 469 E C 1.864 178.411 176.600 -0.089 0.000 0.984 469 E CA 0.778 57.120 56.400 -0.097 0.000 0.806 469 E CB 0.173 29.832 29.700 -0.069 0.000 0.750 469 E HN 0.159 nan 8.360 nan 0.000 0.458 470 I N 0.939 121.427 120.570 -0.138 0.000 2.226 470 I HA -0.263 3.907 4.170 0.001 0.000 0.245 470 I C 1.961 178.093 176.117 0.026 0.000 1.100 470 I CA 1.648 62.911 61.300 -0.061 0.000 1.374 470 I CB -1.308 36.660 38.000 -0.055 0.000 1.057 470 I HN 0.330 nan 8.210 nan 0.000 0.413 471 H N 0.487 119.557 119.070 -0.000 0.000 2.352 471 H HA -0.206 4.350 4.556 -0.000 0.000 0.299 471 H C 2.375 177.702 175.328 -0.000 0.000 1.097 471 H CA 1.515 57.563 56.048 -0.000 0.000 1.311 471 H CB 0.000 29.762 29.762 -0.000 0.000 1.377 471 H HN 0.252 nan 8.280 nan 0.000 0.504 472 K N 1.293 121.750 120.400 0.095 0.000 2.009 472 K HA -0.159 4.161 4.320 0.001 0.000 0.210 472 K C 2.033 178.655 176.600 0.038 0.000 1.049 472 K CA 1.451 57.769 56.287 0.051 0.000 0.929 472 K CB -0.108 32.404 32.500 0.020 0.000 0.714 472 K HN 0.230 nan 8.250 nan 0.000 0.440 473 L N 0.692 121.930 121.223 0.026 0.000 2.156 473 L HA -0.119 4.221 4.340 0.001 0.000 0.208 473 L C 2.852 179.737 176.870 0.027 0.000 1.095 473 L CA 0.961 55.812 54.840 0.019 0.000 0.770 473 L CB -0.372 41.693 42.059 0.009 0.000 0.914 473 L HN 0.411 nan 8.230 nan 0.000 0.439 474 Q N 0.409 120.235 119.800 0.042 0.000 2.079 474 Q HA -0.218 4.122 4.340 0.001 0.000 0.200 474 Q C 2.319 178.338 176.000 0.032 0.000 0.974 474 Q CA 1.700 57.528 55.803 0.041 0.000 0.840 474 Q CB -0.031 28.744 28.738 0.062 0.000 0.898 474 Q HN 0.508 nan 8.270 nan 0.000 0.430 475 A N 1.052 123.894 122.820 0.037 0.000 1.902 475 A HA -0.254 4.067 4.320 0.001 0.000 0.217 475 A C 1.908 179.503 177.584 0.018 0.000 1.181 475 A CA 1.710 53.762 52.037 0.025 0.000 0.623 475 A CB -0.721 18.295 19.000 0.027 0.000 0.818 475 A HN 0.646 nan 8.150 nan 0.000 0.443 476 E N -0.030 120.181 120.200 0.018 0.000 2.051 476 E HA -0.236 4.114 4.350 0.001 0.000 0.192 476 E C 2.069 178.676 176.600 0.011 0.000 0.991 476 E CA 1.194 57.602 56.400 0.013 0.000 0.799 476 E CB -0.307 29.400 29.700 0.012 0.000 0.748 476 E HN 0.705 nan 8.360 nan 0.000 0.449 477 N N 0.489 119.196 118.700 0.012 0.000 2.104 477 N HA -0.186 4.554 4.740 0.001 0.000 0.190 477 N C 2.152 177.667 175.510 0.009 0.000 1.024 477 N CA 1.177 54.233 53.050 0.010 0.000 0.853 477 N CB -0.113 38.382 38.487 0.012 0.000 1.008 477 N HN 0.227 nan 8.380 nan 0.000 0.424 478 L N 0.643 121.872 121.223 0.009 0.000 2.093 478 L HA -0.146 4.194 4.340 0.001 0.000 0.208 478 L C 2.726 179.599 176.870 0.005 0.000 1.085 478 L CA 0.943 55.788 54.840 0.007 0.000 0.755 478 L CB -0.419 41.644 42.059 0.006 0.000 0.904 478 L HN 0.230 nan 8.230 nan 0.000 0.435 479 Q N 0.517 120.321 119.800 0.006 0.000 2.119 479 Q HA -0.154 4.186 4.340 0.001 0.000 0.201 479 Q C 2.125 178.128 176.000 0.004 0.000 0.972 479 Q CA 1.659 57.465 55.803 0.005 0.000 0.847 479 Q CB -0.290 28.451 28.738 0.005 0.000 0.903 479 Q HN 0.451 nan 8.270 nan 0.000 0.433 480 L N -0.381 120.845 121.223 0.005 0.000 2.141 480 L HA -0.115 4.225 4.340 0.001 0.000 0.209 480 L C 2.320 179.192 176.870 0.003 0.000 1.094 480 L CA 1.260 56.103 54.840 0.004 0.000 0.763 480 L CB -0.208 41.854 42.059 0.004 0.000 0.908 480 L HN 0.152 nan 8.230 nan 0.000 0.437 481 R N -0.578 119.925 120.500 0.004 0.000 2.236 481 R HA -0.044 4.296 4.340 0.001 0.000 0.208 481 R C 1.002 177.303 176.300 0.002 0.000 1.036 481 R CA 0.031 56.133 56.100 0.003 0.000 1.001 481 R CB -0.019 30.283 30.300 0.003 0.000 0.896 481 R HN 0.332 nan 8.270 nan 0.000 0.464 482 Q N 2.008 121.809 119.800 0.002 0.000 2.296 482 Q HA 0.139 4.480 4.340 0.001 0.000 0.262 482 Q C -2.065 173.936 176.000 0.001 0.000 0.981 482 Q CA -1.913 53.891 55.803 0.002 0.000 0.905 482 Q CB 0.859 29.597 28.738 0.002 0.000 1.186 482 Q HN -0.101 nan 8.270 nan 0.000 0.399 483 P HA 0.000 nan 4.420 nan 0.000 0.216 483 P CA 0.000 63.101 63.100 0.001 0.000 0.800 483 P CB 0.000 31.701 31.700 0.001 0.000 0.726