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_B DATA FIRST_RESID 427 DATA SEQUENCE DGAVTLQEYL ELKKALATSE AKVQQLMKVN SSLSDELRKL QREIHKLQAE DATA SEQUENCE NLQLRQ 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 427 D HA 0.000 nan 4.640 nan 0.000 0.175 427 D C 0.000 176.300 176.300 -0.001 0.000 2.045 427 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 427 D CB 0.000 40.801 40.800 0.002 0.000 0.688 428 G N 1.752 110.549 108.800 -0.005 0.000 2.422 428 G HA2 -0.040 3.921 3.960 0.001 0.000 0.218 428 G HA3 -0.040 3.921 3.960 0.001 0.000 0.218 428 G C 1.399 176.296 174.900 -0.004 0.000 1.140 428 G CA 0.991 46.085 45.100 -0.010 0.000 0.775 428 G HN 0.608 nan 8.290 nan 0.000 0.545 429 A N 0.144 122.965 122.820 0.001 0.000 1.898 429 A HA 0.124 4.445 4.320 0.001 0.000 0.216 429 A C 2.579 180.171 177.584 0.013 0.000 1.181 429 A CA 1.694 53.734 52.037 0.006 0.000 0.620 429 A CB -0.500 18.503 19.000 0.006 0.000 0.819 429 A HN 0.231 nan 8.150 nan 0.000 0.442 430 V N -0.457 119.464 119.914 0.013 0.000 2.307 430 V HA -0.199 3.922 4.120 0.001 0.000 0.245 430 V C 2.731 178.841 176.094 0.028 0.000 1.045 430 V CA 2.410 64.721 62.300 0.018 0.000 1.024 430 V CB -1.225 30.606 31.823 0.014 0.000 0.651 430 V HN 0.579 nan 8.190 nan 0.000 0.449 431 T N 0.663 115.231 114.554 0.023 0.000 2.720 431 T HA -0.214 4.137 4.350 0.001 0.000 0.268 431 T C 1.911 176.645 174.700 0.056 0.000 1.037 431 T CA 1.958 64.077 62.100 0.033 0.000 1.144 431 T CB -0.378 68.495 68.868 0.009 0.000 0.864 431 T HN 0.306 nan 8.240 nan 0.000 0.444 432 L N 1.210 122.453 121.223 0.035 0.000 2.012 432 L HA -0.149 4.192 4.340 0.001 0.000 0.210 432 L C 2.432 179.363 176.870 0.102 0.000 1.073 432 L CA 1.840 56.714 54.840 0.056 0.000 0.748 432 L CB -0.713 41.361 42.059 0.025 0.000 0.891 432 L HN 0.270 nan 8.230 nan 0.000 0.431 433 Q N -0.833 119.007 119.800 0.067 0.000 2.124 433 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 433 Q C 2.194 178.233 176.000 0.066 0.000 0.977 433 Q CA 1.750 57.588 55.803 0.058 0.000 0.850 433 Q CB -0.224 28.535 28.738 0.035 0.000 0.901 433 Q HN 0.681 nan 8.270 nan 0.000 0.429 434 E N -0.010 120.234 120.200 0.073 0.000 2.077 434 E HA -0.241 4.109 4.350 0.001 0.000 0.193 434 E C 1.744 178.397 176.600 0.089 0.000 0.989 434 E CA 0.956 57.397 56.400 0.067 0.000 0.800 434 E CB -0.110 29.629 29.700 0.064 0.000 0.746 434 E HN 0.383 nan 8.360 nan 0.000 0.452 435 Y N 1.096 121.396 120.300 -0.000 0.000 2.145 435 Y HA -0.193 4.358 4.550 0.002 0.000 0.286 435 Y C 2.026 177.926 175.900 -0.000 0.000 1.145 435 Y CA 1.726 59.826 58.100 -0.000 0.000 1.148 435 Y CB -0.179 38.281 38.460 -0.000 0.000 0.981 435 Y HN 0.031 nan 8.280 nan 0.000 0.507 436 L N -0.164 121.130 121.223 0.119 0.000 2.083 436 L HA -0.204 4.136 4.340 0.001 0.000 0.209 436 L C 2.428 179.275 176.870 -0.040 0.000 1.083 436 L CA 1.320 56.176 54.840 0.026 0.000 0.752 436 L CB -0.541 41.559 42.059 0.069 0.000 0.899 436 L HN 0.240 nan 8.230 nan 0.000 0.433 437 E N 0.286 120.473 120.200 -0.022 0.000 2.072 437 E HA -0.173 4.178 4.350 0.001 0.000 0.191 437 E C 2.363 178.922 176.600 -0.068 0.000 0.985 437 E CA 1.085 57.466 56.400 -0.032 0.000 0.801 437 E CB -0.244 29.448 29.700 -0.013 0.000 0.750 437 E HN 0.485 nan 8.360 nan 0.000 0.452 438 L N 0.937 122.097 121.223 -0.104 0.000 2.046 438 L HA -0.184 4.157 4.340 0.001 0.000 0.208 438 L C 2.468 179.230 176.870 -0.181 0.000 1.077 438 L CA 1.078 55.834 54.840 -0.140 0.000 0.747 438 L CB -0.317 41.641 42.059 -0.168 0.000 0.896 438 L HN -0.019 nan 8.230 nan 0.000 0.432 439 K N 0.449 120.697 120.400 -0.253 0.000 2.057 439 K HA -0.169 4.152 4.320 0.001 0.000 0.207 439 K C 2.065 178.599 176.600 -0.110 0.000 1.049 439 K CA 1.361 57.522 56.287 -0.210 0.000 0.931 439 K CB -0.210 32.159 32.500 -0.219 0.000 0.714 439 K HN 0.352 nan 8.250 nan 0.000 0.440 440 K N 0.438 120.789 120.400 -0.082 0.000 2.026 440 K HA -0.091 4.230 4.320 0.001 0.000 0.208 440 K C 2.234 178.806 176.600 -0.047 0.000 1.048 440 K CA 1.270 57.527 56.287 -0.050 0.000 0.929 440 K CB -0.191 32.288 32.500 -0.035 0.000 0.713 440 K HN 0.102 nan 8.250 nan 0.000 0.439 441 A N 1.532 124.320 122.820 -0.054 0.000 1.908 441 A HA -0.180 4.141 4.320 0.001 0.000 0.218 441 A C 2.116 179.673 177.584 -0.045 0.000 1.181 441 A CA 1.299 53.309 52.037 -0.044 0.000 0.627 441 A CB -0.548 18.425 19.000 -0.045 0.000 0.818 441 A HN 0.255 nan 8.150 nan 0.000 0.445 442 L N -0.262 120.924 121.223 -0.061 0.000 2.017 442 L HA -0.050 4.291 4.340 0.001 0.000 0.208 442 L C 2.668 179.514 176.870 -0.041 0.000 1.073 442 L CA 2.252 57.060 54.840 -0.054 0.000 0.745 442 L CB -0.835 41.181 42.059 -0.072 0.000 0.894 442 L HN 0.336 nan 8.230 nan 0.000 0.432 443 A N -1.554 121.241 122.820 -0.041 0.000 1.908 443 A HA -0.214 4.106 4.320 0.001 0.000 0.218 443 A C 2.267 179.837 177.584 -0.023 0.000 1.181 443 A CA 2.357 54.377 52.037 -0.029 0.000 0.627 443 A CB -1.244 17.739 19.000 -0.028 0.000 0.818 443 A HN 0.528 nan 8.150 nan 0.000 0.445 444 T N -0.713 113.827 114.554 -0.024 0.000 2.708 444 T HA -0.129 4.221 4.350 0.001 0.000 0.266 444 T C 2.281 176.970 174.700 -0.017 0.000 1.037 444 T CA 1.704 63.793 62.100 -0.019 0.000 1.146 444 T CB -0.343 68.514 68.868 -0.019 0.000 0.865 444 T HN 0.523 nan 8.240 nan 0.000 0.435 445 S N 0.661 116.349 115.700 -0.020 0.000 2.382 445 S HA -0.138 4.333 4.470 0.001 0.000 0.228 445 S C 2.031 176.622 174.600 -0.015 0.000 1.027 445 S CA 1.336 59.525 58.200 -0.018 0.000 0.991 445 S CB -0.287 62.901 63.200 -0.020 0.000 0.823 445 S HN 0.550 nan 8.310 nan 0.000 0.469 446 E N 0.564 120.753 120.200 -0.017 0.000 2.106 446 E HA -0.057 4.294 4.350 0.001 0.000 0.192 446 E C 2.342 178.935 176.600 -0.011 0.000 0.984 446 E CA 0.955 57.347 56.400 -0.014 0.000 0.806 446 E CB -0.266 29.425 29.700 -0.015 0.000 0.750 446 E HN 0.622 nan 8.360 nan 0.000 0.458 447 A N 1.585 124.398 122.820 -0.012 0.000 1.898 447 A HA -0.218 4.103 4.320 0.001 0.000 0.216 447 A C 2.051 179.630 177.584 -0.008 0.000 1.181 447 A CA 1.550 53.582 52.037 -0.009 0.000 0.620 447 A CB -0.319 18.676 19.000 -0.009 0.000 0.819 447 A HN 0.057 nan 8.150 nan 0.000 0.442 448 K N -0.297 120.097 120.400 -0.009 0.000 2.097 448 K HA -0.074 4.246 4.320 0.001 0.000 0.206 448 K C 1.790 178.386 176.600 -0.007 0.000 1.049 448 K CA 1.426 57.708 56.287 -0.008 0.000 0.933 448 K CB -0.246 32.248 32.500 -0.009 0.000 0.717 448 K HN 0.209 nan 8.250 nan 0.000 0.442 449 V N 1.556 121.466 119.914 -0.008 0.000 2.287 449 V HA -0.270 3.850 4.120 0.001 0.000 0.248 449 V C 2.486 178.576 176.094 -0.006 0.000 1.053 449 V CA 1.697 63.993 62.300 -0.007 0.000 1.027 449 V CB -0.446 31.373 31.823 -0.008 0.000 0.646 449 V HN 0.433 nan 8.190 nan 0.000 0.447 450 Q N -0.551 119.245 119.800 -0.006 0.000 2.084 450 Q HA -0.239 4.102 4.340 0.001 0.000 0.202 450 Q C 2.236 178.233 176.000 -0.005 0.000 0.978 450 Q CA 1.822 57.622 55.803 -0.005 0.000 0.844 450 Q CB -0.461 28.274 28.738 -0.005 0.000 0.898 450 Q HN 0.672 nan 8.270 nan 0.000 0.426 451 Q N 0.661 120.458 119.800 -0.005 0.000 2.084 451 Q HA -0.059 4.282 4.340 0.001 0.000 0.202 451 Q C 2.035 178.033 176.000 -0.005 0.000 0.978 451 Q CA 1.273 57.073 55.803 -0.005 0.000 0.844 451 Q CB -0.330 28.405 28.738 -0.005 0.000 0.898 451 Q HN 0.380 nan 8.270 nan 0.000 0.426 452 L N -0.658 120.562 121.223 -0.005 0.000 2.141 452 L HA -0.111 4.230 4.340 0.001 0.000 0.209 452 L C 2.314 179.182 176.870 -0.004 0.000 1.094 452 L CA 0.618 55.455 54.840 -0.005 0.000 0.763 452 L CB -0.324 41.732 42.059 -0.005 0.000 0.908 452 L HN 0.325 nan 8.230 nan 0.000 0.437 453 M N -0.467 119.131 119.600 -0.004 0.000 2.175 453 M HA -0.214 4.267 4.480 0.001 0.000 0.264 453 M C 2.289 178.587 176.300 -0.004 0.000 1.063 453 M CA 1.573 56.871 55.300 -0.004 0.000 1.119 453 M CB -0.714 31.884 32.600 -0.004 0.000 1.377 453 M HN 0.179 nan 8.290 nan 0.000 0.415 454 K N 0.641 121.039 120.400 -0.004 0.000 2.057 454 K HA -0.135 4.186 4.320 0.001 0.000 0.207 454 K C 1.890 178.488 176.600 -0.004 0.000 1.049 454 K CA 1.633 57.918 56.287 -0.003 0.000 0.931 454 K CB -0.049 32.449 32.500 -0.003 0.000 0.714 454 K HN 0.294 nan 8.250 nan 0.000 0.440 455 V N 0.076 119.988 119.914 -0.004 0.000 2.427 455 V HA -0.214 3.907 4.120 0.001 0.000 0.248 455 V C 2.097 178.188 176.094 -0.004 0.000 1.051 455 V CA 2.134 64.431 62.300 -0.004 0.000 1.048 455 V CB -0.962 30.858 31.823 -0.004 0.000 0.666 455 V HN 0.427 nan 8.190 nan 0.000 0.456 456 N N 1.007 119.705 118.700 -0.004 0.000 2.104 456 N HA -0.205 4.536 4.740 0.001 0.000 0.190 456 N C 1.900 177.407 175.510 -0.004 0.000 1.024 456 N CA 2.256 55.303 53.050 -0.004 0.000 0.853 456 N CB -0.197 38.288 38.487 -0.004 0.000 1.008 456 N HN 0.612 nan 8.380 nan 0.000 0.424 457 S N -0.001 115.697 115.700 -0.004 0.000 2.383 457 S HA -0.023 4.448 4.470 0.001 0.000 0.227 457 S C 2.155 176.753 174.600 -0.004 0.000 1.026 457 S CA 0.901 59.099 58.200 -0.003 0.000 0.981 457 S CB -0.166 63.033 63.200 -0.003 0.000 0.818 457 S HN 0.366 nan 8.310 nan 0.000 0.472 458 S N 1.669 117.367 115.700 -0.004 0.000 2.368 458 S HA 0.053 4.524 4.470 0.001 0.000 0.224 458 S C 1.817 176.414 174.600 -0.006 0.000 1.029 458 S CA 0.827 59.024 58.200 -0.005 0.000 0.988 458 S CB -0.410 62.787 63.200 -0.004 0.000 0.838 458 S HN 0.337 nan 8.310 nan 0.000 0.462 459 L N 1.044 122.263 121.223 -0.006 0.000 2.042 459 L HA -0.146 4.195 4.340 0.001 0.000 0.210 459 L C 2.579 179.445 176.870 -0.008 0.000 1.076 459 L CA 1.109 55.945 54.840 -0.007 0.000 0.749 459 L CB -0.530 41.525 42.059 -0.007 0.000 0.893 459 L HN 0.265 nan 8.230 nan 0.000 0.432 460 S N -0.525 115.171 115.700 -0.007 0.000 2.356 460 S HA -0.187 4.284 4.470 0.001 0.000 0.223 460 S C 1.538 176.134 174.600 -0.007 0.000 1.032 460 S CA 1.353 59.549 58.200 -0.007 0.000 1.005 460 S CB -0.317 62.880 63.200 -0.005 0.000 0.867 460 S HN 0.439 nan 8.310 nan 0.000 0.449 461 D N 0.962 121.358 120.400 -0.006 0.000 2.123 461 D HA -0.123 4.518 4.640 0.001 0.000 0.196 461 D C 2.027 178.322 176.300 -0.009 0.000 0.992 461 D CA 1.117 55.114 54.000 -0.006 0.000 0.833 461 D CB -0.347 40.450 40.800 -0.004 0.000 0.954 461 D HN 0.311 nan 8.370 nan 0.000 0.455 462 E N 0.496 120.690 120.200 -0.010 0.000 2.072 462 E HA -0.063 4.288 4.350 0.001 0.000 0.191 462 E C 2.231 178.821 176.600 -0.017 0.000 0.985 462 E CA 0.546 56.939 56.400 -0.012 0.000 0.801 462 E CB -0.341 29.352 29.700 -0.011 0.000 0.750 462 E HN 0.255 nan 8.360 nan 0.000 0.452 463 L N -0.128 121.084 121.223 -0.018 0.000 2.046 463 L HA -0.130 4.211 4.340 0.001 0.000 0.208 463 L C 2.640 179.492 176.870 -0.030 0.000 1.077 463 L CA 1.401 56.227 54.840 -0.024 0.000 0.747 463 L CB -0.320 41.727 42.059 -0.020 0.000 0.896 463 L HN 0.084 nan 8.230 nan 0.000 0.432 464 R N -0.044 120.444 120.500 -0.021 0.000 2.075 464 R HA -0.180 4.161 4.340 0.001 0.000 0.232 464 R C 2.325 178.610 176.300 -0.024 0.000 1.126 464 R CA 1.265 57.353 56.100 -0.020 0.000 0.963 464 R CB -0.217 30.078 30.300 -0.008 0.000 0.858 464 R HN 0.256 nan 8.270 nan 0.000 0.435 465 K N 1.092 121.480 120.400 -0.020 0.000 2.057 465 K HA -0.103 4.218 4.320 0.001 0.000 0.206 465 K C 2.040 178.622 176.600 -0.031 0.000 1.050 465 K CA 1.063 57.339 56.287 -0.018 0.000 0.935 465 K CB -0.032 32.460 32.500 -0.012 0.000 0.715 465 K HN 0.079 nan 8.250 nan 0.000 0.439 466 L N 0.869 122.070 121.223 -0.038 0.000 2.042 466 L HA -0.236 4.105 4.340 0.001 0.000 0.210 466 L C 2.757 179.575 176.870 -0.088 0.000 1.076 466 L CA 1.364 56.173 54.840 -0.050 0.000 0.749 466 L CB -0.404 41.628 42.059 -0.045 0.000 0.893 466 L HN 0.306 nan 8.230 nan 0.000 0.432 467 Q N 0.304 120.037 119.800 -0.112 0.000 2.084 467 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 467 Q C 2.238 178.085 176.000 -0.255 0.000 0.978 467 Q CA 1.635 57.304 55.803 -0.224 0.000 0.844 467 Q CB -0.036 28.588 28.738 -0.190 0.000 0.898 467 Q HN 0.294 nan 8.270 nan 0.000 0.426 468 R N -0.135 120.309 120.500 -0.093 0.000 2.096 468 R HA -0.112 4.229 4.340 0.001 0.000 0.235 468 R C 2.240 178.542 176.300 0.003 0.000 1.127 468 R CA 1.546 57.644 56.100 -0.004 0.000 0.968 468 R CB -0.167 30.145 30.300 0.019 0.000 0.861 468 R HN 0.443 nan 8.270 nan 0.000 0.440 469 E N 0.612 120.797 120.200 -0.025 0.000 2.072 469 E HA -0.155 4.196 4.350 0.001 0.000 0.191 469 E C 2.015 178.608 176.600 -0.011 0.000 0.985 469 E CA 0.965 57.358 56.400 -0.010 0.000 0.801 469 E CB -0.096 29.594 29.700 -0.017 0.000 0.750 469 E HN 0.302 nan 8.360 nan 0.000 0.452 470 I N 0.592 121.127 120.570 -0.058 0.000 2.163 470 I HA -0.318 3.853 4.170 0.001 0.000 0.243 470 I C 2.194 178.334 176.117 0.038 0.000 1.085 470 I CA 1.522 62.791 61.300 -0.053 0.000 1.347 470 I CB -0.328 37.585 38.000 -0.144 0.000 1.044 470 I HN 0.208 nan 8.210 nan 0.000 0.408 471 H N 0.014 119.084 119.070 -0.000 0.000 2.389 471 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 471 H C 2.310 177.638 175.328 -0.000 0.000 1.081 471 H CA 1.152 57.200 56.048 -0.000 0.000 1.345 471 H CB 0.099 29.861 29.762 -0.000 0.000 1.393 471 H HN 0.219 nan 8.280 nan 0.000 0.520 472 K N 1.200 121.676 120.400 0.126 0.000 2.009 472 K HA -0.174 4.147 4.320 0.001 0.000 0.210 472 K C 2.034 178.663 176.600 0.048 0.000 1.049 472 K CA 1.338 57.664 56.287 0.064 0.000 0.929 472 K CB -0.134 32.392 32.500 0.042 0.000 0.714 472 K HN 0.209 nan 8.250 nan 0.000 0.440 473 L N 0.837 122.086 121.223 0.043 0.000 2.046 473 L HA -0.210 4.131 4.340 0.001 0.000 0.208 473 L C 2.939 179.830 176.870 0.036 0.000 1.077 473 L CA 1.559 56.418 54.840 0.031 0.000 0.747 473 L CB -0.456 41.616 42.059 0.022 0.000 0.896 473 L HN 0.455 nan 8.230 nan 0.000 0.432 474 Q N 0.061 119.894 119.800 0.055 0.000 2.084 474 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 474 Q C 2.232 178.251 176.000 0.031 0.000 0.978 474 Q CA 1.912 57.746 55.803 0.051 0.000 0.844 474 Q CB -0.085 28.706 28.738 0.088 0.000 0.898 474 Q HN 0.507 nan 8.270 nan 0.000 0.426 475 A N 0.749 123.587 122.820 0.030 0.000 1.898 475 A HA -0.200 4.121 4.320 0.001 0.000 0.216 475 A C 1.808 179.399 177.584 0.011 0.000 1.181 475 A CA 1.575 53.619 52.037 0.012 0.000 0.620 475 A CB -0.518 18.487 19.000 0.009 0.000 0.819 475 A HN 0.557 nan 8.150 nan 0.000 0.442 476 E N -0.039 120.171 120.200 0.016 0.000 2.077 476 E HA -0.175 4.176 4.350 0.001 0.000 0.193 476 E C 1.771 178.377 176.600 0.010 0.000 0.989 476 E CA 1.128 57.535 56.400 0.011 0.000 0.800 476 E CB -0.183 29.525 29.700 0.013 0.000 0.746 476 E HN 0.532 nan 8.360 nan 0.000 0.452 477 N N 0.750 119.457 118.700 0.012 0.000 2.120 477 N HA -0.133 4.608 4.740 0.001 0.000 0.188 477 N C 1.861 177.376 175.510 0.007 0.000 1.024 477 N CA 0.868 53.924 53.050 0.010 0.000 0.852 477 N CB -0.234 38.261 38.487 0.012 0.000 1.003 477 N HN 0.142 nan 8.380 nan 0.000 0.424 478 L N 0.868 122.096 121.223 0.007 0.000 2.141 478 L HA -0.118 4.223 4.340 0.001 0.000 0.209 478 L C 2.325 179.196 176.870 0.002 0.000 1.094 478 L CA 0.873 55.715 54.840 0.004 0.000 0.763 478 L CB -0.251 41.809 42.059 0.001 0.000 0.908 478 L HN 0.118 nan 8.230 nan 0.000 0.437 479 Q N -0.058 119.744 119.800 0.003 0.000 2.119 479 Q HA -0.135 4.206 4.340 0.001 0.000 0.201 479 Q C 2.365 178.366 176.000 0.002 0.000 0.972 479 Q CA 1.379 57.183 55.803 0.002 0.000 0.847 479 Q CB -0.290 28.449 28.738 0.002 0.000 0.903 479 Q HN 0.522 nan 8.270 nan 0.000 0.433 480 L N 0.155 121.380 121.223 0.003 0.000 2.275 480 L HA -0.128 4.213 4.340 0.001 0.000 0.215 480 L C 2.195 179.067 176.870 0.002 0.000 1.119 480 L CA 0.876 55.717 54.840 0.003 0.000 0.790 480 L CB -0.143 41.918 42.059 0.004 0.000 0.919 480 L HN 0.096 nan 8.230 nan 0.000 0.443 481 R N -0.995 119.507 120.500 0.002 0.000 2.299 481 R HA 0.056 4.397 4.340 0.001 0.000 0.197 481 R C 0.536 176.837 176.300 0.001 0.000 0.971 481 R CA 0.185 56.286 56.100 0.002 0.000 1.030 481 R CB 0.138 30.439 30.300 0.002 0.000 0.932 481 R HN 0.457 nan 8.270 nan 0.000 0.477 482 Q N 0.000 119.800 119.800 0.001 0.000 0.000 482 Q HA 0.000 4.341 4.340 0.001 0.000 0.000 482 Q CA 0.000 55.803 55.803 0.000 0.000 0.000 482 Q CB 0.000 28.738 28.738 -0.001 0.000 0.000 482 Q HN 0.000 nan 8.270 nan 0.000 0.000