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 1avy_1_A DATA FIRST_RESID 419 DATA SEQUENCE TNKIKAIETD IASVRQEVNT AKGNISSLQG DVQALQEAGY IPEAPRDGQA DATA SEQUENCE YVRKDGEWVL LSTFLSPA 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 419 T HA 0.000 nan 4.350 nan 0.000 0.228 419 T C 0.000 174.700 174.700 0.000 0.000 1.109 419 T CA 0.000 62.100 62.100 0.000 0.000 1.349 419 T CB 0.000 68.868 68.868 0.000 0.000 0.612 420 N N 2.392 121.092 118.700 0.000 0.000 2.160 420 N HA 0.217 4.973 4.740 0.027 0.000 0.226 420 N C 1.187 176.697 175.510 0.000 0.000 1.256 420 N CA -0.530 52.520 53.050 0.000 0.000 0.890 420 N CB 0.340 38.828 38.487 0.000 0.000 1.116 420 N HN 0.290 nan 8.380 nan 0.000 0.517 421 K N 0.578 120.978 120.400 0.000 0.000 2.588 421 K HA -0.045 4.291 4.320 0.027 0.000 0.196 421 K C 0.668 177.269 176.600 0.000 0.000 1.044 421 K CA 0.587 56.874 56.287 0.000 0.000 0.934 421 K CB -0.065 32.436 32.500 0.000 0.000 0.773 421 K HN 0.453 nan 8.250 nan 0.000 0.489 422 I N 0.493 121.064 120.570 0.000 0.000 2.876 422 I HA -0.153 4.033 4.170 0.027 0.000 0.264 422 I C 2.500 178.617 176.117 0.000 0.000 1.204 422 I CA 0.996 62.296 61.300 0.000 0.000 1.485 422 I CB -0.719 37.281 38.000 0.000 0.000 1.103 422 I HN 0.119 nan 8.210 nan 0.000 0.446 423 K N 1.014 121.414 120.400 0.000 0.000 2.211 423 K HA 0.263 4.599 4.320 0.027 0.000 0.201 423 K C 2.227 178.827 176.600 0.000 0.000 1.052 423 K CA 0.987 57.274 56.287 0.000 0.000 0.973 423 K CB -0.690 31.810 32.500 0.000 0.000 0.766 423 K HN 0.338 nan 8.250 nan 0.000 0.466 424 A N 0.578 123.398 122.820 0.000 0.000 1.968 424 A HA 0.160 4.496 4.320 0.027 0.000 0.217 424 A C 2.332 179.916 177.584 0.000 0.000 1.169 424 A CA 1.234 53.271 52.037 0.000 0.000 0.638 424 A CB -0.228 18.772 19.000 0.000 0.000 0.812 424 A HN 0.427 nan 8.150 nan 0.000 0.446 425 I N -0.743 119.827 120.570 0.000 0.000 2.439 425 I HA -0.193 3.993 4.170 0.027 0.000 0.251 425 I C 2.453 178.570 176.117 0.000 0.000 1.139 425 I CA 1.165 62.465 61.300 0.000 0.000 1.438 425 I CB -0.125 37.875 38.000 0.000 0.000 1.085 425 I HN 0.419 nan 8.210 nan 0.000 0.427 426 E N 0.112 120.312 120.200 0.000 0.000 2.047 426 E HA -0.214 4.153 4.350 0.027 0.000 0.191 426 E C 2.160 178.761 176.600 0.000 0.000 0.987 426 E CA 2.047 58.447 56.400 0.000 0.000 0.799 426 E CB -0.004 29.696 29.700 0.000 0.000 0.752 426 E HN 0.537 nan 8.360 nan 0.000 0.449 427 T N -1.004 113.551 114.554 0.000 0.000 2.915 427 T HA -0.132 4.234 4.350 0.027 0.000 0.269 427 T C 1.258 175.958 174.700 0.000 0.000 1.071 427 T CA 1.433 63.533 62.100 0.000 0.000 1.132 427 T CB -0.207 68.662 68.868 0.000 0.000 0.878 427 T HN -0.037 nan 8.240 nan 0.000 0.479 428 D N 1.082 121.482 120.400 0.000 0.000 2.149 428 D HA 0.133 4.789 4.640 0.027 0.000 0.201 428 D C 1.944 178.244 176.300 0.001 0.000 0.972 428 D CA 0.629 54.629 54.000 0.001 0.000 0.835 428 D CB -0.239 40.561 40.800 0.001 0.000 0.966 428 D HN 0.442 nan 8.370 nan 0.000 0.476 429 I N 0.486 121.057 120.570 0.001 0.000 2.353 429 I HA -0.163 4.023 4.170 0.027 0.000 0.248 429 I C 2.334 178.451 176.117 0.001 0.000 1.119 429 I CA 0.664 61.964 61.300 0.001 0.000 1.417 429 I CB -0.198 37.802 38.000 0.000 0.000 1.078 429 I HN -0.049 nan 8.210 nan 0.000 0.421 430 A N 0.046 122.867 122.820 0.001 0.000 1.902 430 A HA -0.246 4.090 4.320 0.027 0.000 0.217 430 A C 2.504 180.089 177.584 0.001 0.000 1.181 430 A CA 2.276 54.313 52.037 0.001 0.000 0.623 430 A CB -0.784 18.216 19.000 0.000 0.000 0.818 430 A HN 0.390 nan 8.150 nan 0.000 0.443 431 S N -0.705 114.996 115.700 0.001 0.000 2.348 431 S HA -0.134 4.352 4.470 0.027 0.000 0.221 431 S C 1.930 176.530 174.600 0.001 0.000 1.033 431 S CA 1.676 59.876 58.200 0.001 0.000 1.010 431 S CB -0.523 62.677 63.200 0.001 0.000 0.891 431 S HN 0.300 nan 8.310 nan 0.000 0.442 432 V N 1.777 121.691 119.914 0.001 0.000 2.332 432 V HA -0.140 3.996 4.120 0.027 0.000 0.248 432 V C 2.685 178.779 176.094 0.001 0.000 1.055 432 V CA 2.181 64.482 62.300 0.001 0.000 1.038 432 V CB -0.713 31.110 31.823 0.001 0.000 0.651 432 V HN 0.423 nan 8.190 nan 0.000 0.450 433 R N -0.600 119.900 120.500 0.001 0.000 2.105 433 R HA -0.197 4.160 4.340 0.027 0.000 0.239 433 R C 2.494 178.794 176.300 0.001 0.000 1.135 433 R CA 1.569 57.670 56.100 0.001 0.000 0.967 433 R CB -0.273 30.028 30.300 0.001 0.000 0.861 433 R HN 0.522 nan 8.270 nan 0.000 0.442 434 Q N 0.666 120.466 119.800 0.001 0.000 2.079 434 Q HA -0.193 4.163 4.340 0.027 0.000 0.200 434 Q C 1.492 177.492 176.000 0.001 0.000 0.974 434 Q CA 1.614 57.418 55.803 0.001 0.000 0.840 434 Q CB 0.131 28.869 28.738 0.001 0.000 0.898 434 Q HN 0.456 nan 8.270 nan 0.000 0.430 435 E N -0.486 119.714 120.200 0.001 0.000 2.106 435 E HA -0.125 4.241 4.350 0.027 0.000 0.192 435 E C 2.063 178.663 176.600 0.001 0.000 0.984 435 E CA 1.134 57.535 56.400 0.001 0.000 0.806 435 E CB 0.171 29.871 29.700 0.001 0.000 0.750 435 E HN 0.147 nan 8.360 nan 0.000 0.458 436 V N 1.563 121.478 119.914 0.001 0.000 2.515 436 V HA -0.243 3.893 4.120 0.027 0.000 0.250 436 V C 1.660 177.754 176.094 0.001 0.000 1.058 436 V CA 1.659 63.960 62.300 0.001 0.000 1.064 436 V CB -0.517 31.307 31.823 0.001 0.000 0.675 436 V HN 0.291 nan 8.190 nan 0.000 0.461 437 N N -0.532 118.168 118.700 0.001 0.000 2.171 437 N HA -0.141 4.615 4.740 0.027 0.000 0.184 437 N C 1.822 177.333 175.510 0.001 0.000 1.021 437 N CA 1.631 54.682 53.050 0.001 0.000 0.854 437 N CB -0.131 38.356 38.487 0.001 0.000 0.994 437 N HN 0.396 nan 8.380 nan 0.000 0.426 438 T N 0.658 115.213 114.554 0.001 0.000 2.746 438 T HA -0.097 4.269 4.350 0.027 0.000 0.267 438 T C 2.050 176.751 174.700 0.002 0.000 1.039 438 T CA 1.192 63.293 62.100 0.002 0.000 1.142 438 T CB -0.303 68.566 68.868 0.002 0.000 0.866 438 T HN 0.302 nan 8.240 nan 0.000 0.444 439 A N 1.788 124.610 122.820 0.002 0.000 1.902 439 A HA -0.125 4.212 4.320 0.027 0.000 0.217 439 A C 2.255 179.840 177.584 0.002 0.000 1.181 439 A CA 1.524 53.562 52.037 0.002 0.000 0.623 439 A CB -0.462 18.540 19.000 0.002 0.000 0.818 439 A HN 0.419 nan 8.150 nan 0.000 0.443 440 K N -0.874 119.527 120.400 0.002 0.000 2.152 440 K HA -0.134 4.203 4.320 0.027 0.000 0.206 440 K C 2.042 178.643 176.600 0.002 0.000 1.048 440 K CA 1.089 57.377 56.287 0.002 0.000 0.933 440 K CB -0.363 32.138 32.500 0.001 0.000 0.721 440 K HN 0.508 nan 8.250 nan 0.000 0.447 441 G N 1.203 110.004 108.800 0.002 0.000 2.394 441 G HA2 -0.202 3.774 3.960 0.027 0.000 0.215 441 G HA3 -0.202 3.774 3.960 0.027 0.000 0.215 441 G C 1.296 176.198 174.900 0.003 0.000 1.165 441 G CA 0.372 45.473 45.100 0.002 0.000 0.784 441 G HN 0.200 nan 8.290 nan 0.000 0.535 442 N N 0.601 119.302 118.700 0.003 0.000 2.309 442 N HA 0.017 4.774 4.740 0.027 0.000 0.182 442 N C 2.134 177.647 175.510 0.004 0.000 1.018 442 N CA 0.428 53.480 53.050 0.004 0.000 0.876 442 N CB -0.063 38.426 38.487 0.004 0.000 0.972 442 N HN 0.332 nan 8.380 nan 0.000 0.434 443 I N 0.070 120.642 120.570 0.003 0.000 2.286 443 I HA -0.163 4.023 4.170 0.027 0.000 0.245 443 I C 1.942 178.061 176.117 0.003 0.000 1.104 443 I CA 0.725 62.027 61.300 0.003 0.000 1.397 443 I CB -0.117 37.884 38.000 0.003 0.000 1.072 443 I HN 0.020 nan 8.210 nan 0.000 0.417 444 S N -0.052 115.649 115.700 0.003 0.000 2.383 444 S HA -0.172 4.314 4.470 0.027 0.000 0.227 444 S C 2.193 176.794 174.600 0.003 0.000 1.026 444 S CA 1.607 59.808 58.200 0.002 0.000 0.981 444 S CB -0.141 63.060 63.200 0.001 0.000 0.818 444 S HN 0.370 nan 8.310 nan 0.000 0.472 445 S N 1.003 116.705 115.700 0.003 0.000 2.368 445 S HA 0.043 4.529 4.470 0.027 0.000 0.225 445 S C 1.784 176.388 174.600 0.006 0.000 1.030 445 S CA 0.838 59.041 58.200 0.005 0.000 0.999 445 S CB -0.386 62.817 63.200 0.005 0.000 0.844 445 S HN 0.403 nan 8.310 nan 0.000 0.459 446 L N 1.034 122.261 121.223 0.006 0.000 2.042 446 L HA -0.181 4.175 4.340 0.027 0.000 0.210 446 L C 2.798 179.673 176.870 0.008 0.000 1.076 446 L CA 1.514 56.359 54.840 0.008 0.000 0.749 446 L CB -0.487 41.577 42.059 0.007 0.000 0.893 446 L HN 0.421 nan 8.230 nan 0.000 0.432 447 Q N -0.766 119.037 119.800 0.005 0.000 2.084 447 Q HA -0.161 4.196 4.340 0.027 0.000 0.202 447 Q C 2.234 178.236 176.000 0.002 0.000 0.978 447 Q CA 1.452 57.258 55.803 0.003 0.000 0.844 447 Q CB -0.414 28.325 28.738 0.002 0.000 0.898 447 Q HN 0.615 nan 8.270 nan 0.000 0.426 448 G N 0.653 109.454 108.800 0.003 0.000 2.422 448 G HA2 -0.223 3.753 3.960 0.027 0.000 0.218 448 G HA3 -0.223 3.753 3.960 0.027 0.000 0.218 448 G C 0.801 175.703 174.900 0.004 0.000 1.140 448 G CA 0.826 45.927 45.100 0.001 0.000 0.775 448 G HN 0.203 nan 8.290 nan 0.000 0.545 449 D N -0.039 120.366 120.400 0.008 0.000 2.162 449 D HA -0.020 4.637 4.640 0.027 0.000 0.203 449 D C 2.711 179.022 176.300 0.018 0.000 0.967 449 D CA 0.278 54.287 54.000 0.015 0.000 0.840 449 D CB -0.091 40.719 40.800 0.018 0.000 0.972 449 D HN 0.164 nan 8.370 nan 0.000 0.482 450 V N 0.682 120.605 119.914 0.014 0.000 2.548 450 V HA -0.184 3.952 4.120 0.027 0.000 0.249 450 V C 2.466 178.562 176.094 0.004 0.000 1.055 450 V CA 1.350 63.659 62.300 0.015 0.000 1.065 450 V CB -0.329 31.502 31.823 0.013 0.000 0.681 450 V HN 0.202 nan 8.190 nan 0.000 0.462 451 Q N -0.037 119.761 119.800 -0.003 0.000 2.079 451 Q HA -0.192 4.164 4.340 0.027 0.000 0.200 451 Q C 2.268 178.253 176.000 -0.026 0.000 0.974 451 Q CA 1.899 57.694 55.803 -0.014 0.000 0.840 451 Q CB -0.229 28.502 28.738 -0.012 0.000 0.898 451 Q HN 0.629 nan 8.270 nan 0.000 0.430 452 A N 0.585 123.393 122.820 -0.019 0.000 1.930 452 A HA -0.128 4.209 4.320 0.027 0.000 0.217 452 A C 2.021 179.573 177.584 -0.053 0.000 1.175 452 A CA 0.956 52.975 52.037 -0.030 0.000 0.627 452 A CB -0.597 18.398 19.000 -0.008 0.000 0.815 452 A HN 0.439 nan 8.150 nan 0.000 0.443 453 L N -1.009 120.205 121.223 -0.014 0.000 2.093 453 L HA -0.234 4.122 4.340 0.027 0.000 0.208 453 L C 2.838 179.650 176.870 -0.096 0.000 1.085 453 L CA 1.460 56.305 54.840 0.008 0.000 0.755 453 L CB -0.450 41.666 42.059 0.094 0.000 0.904 453 L HN 0.483 nan 8.230 nan 0.000 0.435 454 Q N -0.335 119.426 119.800 -0.065 0.000 2.172 454 Q HA -0.187 4.169 4.340 0.027 0.000 0.200 454 Q C 1.801 177.724 176.000 -0.128 0.000 0.964 454 Q CA 1.203 56.961 55.803 -0.076 0.000 0.855 454 Q CB 0.104 28.819 28.738 -0.038 0.000 0.918 454 Q HN 0.515 nan 8.270 nan 0.000 0.444 455 E N 0.037 120.158 120.200 -0.132 0.000 2.442 455 E HA 0.017 4.383 4.350 0.027 0.000 0.195 455 E C 1.645 178.122 176.600 -0.206 0.000 1.030 455 E CA 0.395 56.714 56.400 -0.134 0.000 0.869 455 E CB 0.158 29.805 29.700 -0.089 0.000 0.857 455 E HN 0.294 nan 8.360 nan 0.000 0.505 456 A N 0.971 123.583 122.820 -0.347 0.000 2.070 456 A HA 0.002 4.339 4.320 0.027 0.000 0.220 456 A C 1.849 179.127 177.584 -0.510 0.000 1.159 456 A CA 1.046 52.773 52.037 -0.517 0.000 0.656 456 A CB -0.790 17.603 19.000 -1.012 0.000 0.800 456 A HN 0.332 nan 8.150 nan 0.000 0.453 457 G N -1.875 106.664 108.800 -0.434 0.000 2.272 457 G HA2 -0.258 3.718 3.960 0.027 0.000 0.280 457 G HA3 -0.258 3.718 3.960 0.027 0.000 0.280 457 G C -0.138 174.668 174.900 -0.157 0.000 1.067 457 G CA 0.183 45.141 45.100 -0.237 0.000 0.902 457 G HN 0.384 nan 8.290 nan 0.000 0.500 458 Y N -0.525 119.770 120.300 -0.008 0.000 2.459 458 Y HA 0.448 4.999 4.550 0.002 0.000 0.349 458 Y C 1.601 177.500 175.900 -0.002 0.000 1.266 458 Y CA -0.655 57.445 58.100 0.000 0.000 1.483 458 Y CB 0.377 38.845 38.460 0.014 0.000 1.362 458 Y HN 0.531 nan 8.280 nan 0.000 0.628 459 I N 1.599 122.292 120.570 0.205 0.000 2.412 459 I HA 0.594 4.781 4.170 0.027 0.000 0.296 459 I C -2.405 173.825 176.117 0.187 0.000 0.987 459 I CA -2.263 59.105 61.300 0.114 0.000 1.180 459 I CB 1.483 39.486 38.000 0.003 0.000 1.340 459 I HN 0.360 nan 8.210 nan 0.000 0.455 460 P HA 0.236 nan 4.420 nan 0.000 0.274 460 P C -0.619 176.886 177.300 0.340 0.000 1.256 460 P CA -0.282 62.943 63.100 0.209 0.000 0.795 460 P CB 0.602 32.393 31.700 0.151 0.000 1.038 461 E N 0.134 120.430 120.200 0.160 0.000 2.418 461 E HA 0.330 4.696 4.350 0.027 0.000 0.261 461 E C -0.320 176.171 176.600 -0.181 0.000 1.070 461 E CA -0.182 56.223 56.400 0.010 0.000 0.931 461 E CB 0.154 29.816 29.700 -0.063 0.000 0.954 461 E HN 0.537 nan 8.360 nan 0.000 0.439 462 A N 4.492 126.855 122.820 -0.761 0.000 2.287 462 A HA 0.495 4.831 4.320 0.027 0.000 0.273 462 A C -2.195 174.965 177.584 -0.706 0.000 1.091 462 A CA -1.313 49.894 52.037 -1.383 0.000 0.817 462 A CB -0.232 17.640 19.000 -1.880 0.000 1.069 462 A HN 0.639 nan 8.150 nan 0.000 0.492 463 P HA 0.147 nan 4.420 nan 0.000 0.268 463 P C -0.687 176.482 177.300 -0.218 0.000 1.208 463 P CA 0.173 63.056 63.100 -0.361 0.000 0.777 463 P CB 0.326 31.849 31.700 -0.294 0.000 0.875 464 R N 2.366 122.801 120.500 -0.109 0.000 2.937 464 R HA 0.157 4.514 4.340 0.027 0.000 0.264 464 R C -0.400 175.895 176.300 -0.008 0.000 1.334 464 R CA -0.087 55.978 56.100 -0.058 0.000 1.516 464 R CB -0.099 30.166 30.300 -0.058 0.000 1.187 464 R HN 0.510 nan 8.270 nan 0.000 0.609 465 D N -0.209 120.214 120.400 0.040 0.000 2.563 465 D HA 0.108 4.764 4.640 0.027 0.000 0.237 465 D C 1.063 177.392 176.300 0.048 0.000 1.282 465 D CA -0.082 53.949 54.000 0.053 0.000 0.816 465 D CB 0.745 41.597 40.800 0.088 0.000 1.066 465 D HN 0.425 nan 8.370 nan 0.000 0.501 466 G N 0.185 109.008 108.800 0.038 0.000 2.179 466 G HA2 -0.274 3.702 3.960 0.027 0.000 0.260 466 G HA3 -0.274 3.702 3.960 0.027 0.000 0.260 466 G C 0.021 174.927 174.900 0.010 0.000 0.977 466 G CA 0.125 45.235 45.100 0.018 0.000 0.641 466 G HN 0.410 nan 8.290 nan 0.000 0.533 467 Q N -0.158 119.661 119.800 0.032 0.000 2.248 467 Q HA 0.724 5.081 4.340 0.027 0.000 0.263 467 Q C 0.123 176.069 176.000 -0.090 0.000 1.007 467 Q CA -0.060 55.699 55.803 -0.074 0.000 0.877 467 Q CB 2.016 30.637 28.738 -0.195 0.000 1.315 467 Q HN 0.784 nan 8.270 nan 0.000 0.454 468 A N 1.700 124.413 122.820 -0.179 0.000 2.309 468 A HA 0.625 4.961 4.320 0.027 0.000 0.298 468 A C -1.305 176.143 177.584 -0.227 0.000 1.165 468 A CA -0.224 51.755 52.037 -0.097 0.000 0.821 468 A CB 0.301 19.274 19.000 -0.044 0.000 1.102 468 A HN 0.590 nan 8.150 nan 0.000 0.500 469 Y N 0.276 120.591 120.300 0.025 0.000 2.536 469 Y HA 0.536 5.104 4.550 0.029 0.000 0.347 469 Y C 0.373 176.439 175.900 0.276 0.000 1.000 469 Y CA -0.645 57.543 58.100 0.146 0.000 1.051 469 Y CB 2.399 40.907 38.460 0.079 0.000 1.259 469 Y HN 0.727 nan 8.280 nan 0.000 0.468 470 V N -0.325 119.904 119.914 0.525 0.000 3.113 470 V HA 0.777 4.913 4.120 0.027 0.000 0.316 470 V C -1.019 175.307 176.094 0.386 0.000 1.125 470 V CA -1.305 61.226 62.300 0.385 0.000 1.026 470 V CB 2.014 33.921 31.823 0.140 0.000 1.080 470 V HN 0.681 nan 8.190 nan 0.000 0.444 471 R N 1.599 122.163 120.500 0.106 0.000 2.346 471 R HA 0.710 5.066 4.340 0.027 0.000 0.311 471 R C -0.721 175.524 176.300 -0.092 0.000 0.983 471 R CA -0.344 55.664 56.100 -0.153 0.000 0.880 471 R CB 1.065 31.143 30.300 -0.370 0.000 1.100 471 R HN 0.996 nan 8.270 nan 0.000 0.453 472 K N 2.915 123.270 120.400 -0.075 0.000 2.550 472 K HA 0.193 4.529 4.320 0.027 0.000 0.252 472 K C -1.281 175.300 176.600 -0.030 0.000 0.943 472 K CA -0.491 55.781 56.287 -0.025 0.000 0.806 472 K CB 1.104 33.648 32.500 0.074 0.000 1.289 472 K HN 0.668 nan 8.250 nan 0.000 0.435 473 D N 3.148 123.526 120.400 -0.037 0.000 2.697 473 D HA -0.186 4.470 4.640 0.027 0.000 0.235 473 D C 0.578 176.844 176.300 -0.057 0.000 1.167 473 D CA 2.102 56.082 54.000 -0.033 0.000 0.656 473 D CB -1.101 39.698 40.800 -0.001 0.000 1.025 473 D HN 1.092 nan 8.370 nan 0.000 0.419 474 G N 0.088 108.826 108.800 -0.103 0.000 2.179 474 G HA2 -0.304 3.672 3.960 0.027 0.000 0.257 474 G HA3 -0.304 3.672 3.960 0.027 0.000 0.257 474 G C 0.064 174.870 174.900 -0.158 0.000 1.010 474 G CA 0.947 45.968 45.100 -0.131 0.000 0.736 474 G HN 0.807 nan 8.290 nan 0.000 0.513 475 E N -1.179 118.914 120.200 -0.178 0.000 2.413 475 E HA 0.451 4.817 4.350 0.027 0.000 0.277 475 E C -1.204 175.306 176.600 -0.151 0.000 0.958 475 E CA -1.498 54.816 56.400 -0.143 0.000 0.779 475 E CB 0.744 30.444 29.700 -0.000 0.000 1.278 475 E HN 0.213 nan 8.360 nan 0.000 0.456 476 W N 1.529 122.861 121.300 0.052 0.000 2.335 476 W HA 0.470 5.144 4.660 0.023 0.000 0.306 476 W C -0.391 176.297 176.519 0.282 0.000 1.216 476 W CA -0.536 56.875 57.345 0.111 0.000 1.237 476 W CB 1.561 30.946 29.460 -0.126 0.000 1.243 476 W HN 0.168 nan 8.180 nan 0.000 0.493 477 V N 5.146 125.423 119.914 0.604 0.000 2.628 477 V HA 0.328 4.464 4.120 0.027 0.000 0.306 477 V C 0.176 176.522 176.094 0.421 0.000 1.045 477 V CA -1.363 61.222 62.300 0.475 0.000 0.905 477 V CB 1.655 33.718 31.823 0.401 0.000 0.997 477 V HN 0.313 nan 8.190 nan 0.000 0.436 478 L N 3.802 125.104 121.223 0.133 0.000 2.513 478 L HA 0.022 4.378 4.340 0.027 0.000 0.272 478 L C 1.465 178.362 176.870 0.045 0.000 1.187 478 L CA 0.013 54.743 54.840 -0.183 0.000 0.895 478 L CB 0.353 42.278 42.059 -0.223 0.000 1.147 478 L HN 0.695 nan 8.230 nan 0.000 0.483 479 L N 2.612 123.857 121.223 0.036 0.000 2.079 479 L HA -0.176 4.180 4.340 0.027 0.000 0.210 479 L C 2.318 179.289 176.870 0.168 0.000 1.081 479 L CA 1.804 56.760 54.840 0.193 0.000 0.752 479 L CB -0.263 41.849 42.059 0.088 0.000 0.896 479 L HN 0.682 nan 8.230 nan 0.000 0.433 480 S N -0.989 114.723 115.700 0.019 0.000 2.440 480 S HA -0.182 4.305 4.470 0.027 0.000 0.238 480 S C 1.779 176.351 174.600 -0.046 0.000 1.010 480 S CA 1.433 59.629 58.200 -0.008 0.000 0.972 480 S CB -0.578 62.593 63.200 -0.049 0.000 0.774 480 S HN 0.625 nan 8.310 nan 0.000 0.501 481 T N 1.050 115.529 114.554 -0.125 0.000 2.849 481 T HA -0.032 4.334 4.350 0.027 0.000 0.270 481 T C 0.829 175.242 174.700 -0.478 0.000 1.066 481 T CA 1.087 62.980 62.100 -0.346 0.000 1.130 481 T CB -0.274 68.276 68.868 -0.529 0.000 0.864 481 T HN 0.485 nan 8.240 nan 0.000 0.481 482 F N -0.271 119.677 119.950 -0.004 0.000 2.721 482 F HA 0.413 4.956 4.527 0.027 0.000 0.301 482 F C 1.041 176.840 175.800 -0.001 0.000 1.096 482 F CA -0.034 57.967 58.000 0.002 0.000 1.308 482 F CB 0.167 39.173 39.000 0.009 0.000 1.086 482 F HN -0.009 nan 8.300 nan 0.000 0.587 483 L N 0.226 121.525 121.223 0.126 0.000 3.036 483 L HA 0.351 4.707 4.340 0.027 0.000 0.237 483 L C -0.412 176.475 176.870 0.028 0.000 1.319 483 L CA 0.051 54.936 54.840 0.075 0.000 1.112 483 L CB -0.578 41.516 42.059 0.059 0.000 1.480 483 L HN -0.021 nan 8.230 nan 0.000 0.506 484 S N -1.287 114.422 115.700 0.014 0.000 2.578 484 S HA 0.293 4.779 4.470 0.027 0.000 0.272 484 S C -1.986 172.605 174.600 -0.015 0.000 1.145 484 S CA -0.638 57.556 58.200 -0.011 0.000 0.835 484 S CB 1.921 65.099 63.200 -0.037 0.000 1.104 484 S HN -0.051 nan 8.310 nan 0.000 0.458 485 P HA 0.098 nan 4.420 nan 0.000 0.214 485 P C 0.353 177.632 177.300 -0.036 0.000 1.162 485 P CA 0.993 64.086 63.100 -0.011 0.000 0.879 485 P CB 0.083 31.778 31.700 -0.007 0.000 0.786 486 A N 0.000 122.789 122.820 -0.051 0.000 0.000 486 A HA 0.000 4.336 4.320 0.027 0.000 0.000 486 A CA 0.000 51.994 52.037 -0.072 0.000 0.000 486 A CB 0.000 18.972 19.000 -0.047 0.000 0.000 486 A HN 0.000 nan 8.150 nan 0.000 0.000