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 3i31_1_A DATA FIRST_RESID 423 DATA SEQUENCE AAERSLLTGE EGWRTYKATG PRLSLPRLVA LLKGQGLEVG KVAEAEGGFY DATA SEQUENCE VDLRPEARPE VAGLRLEPAR RVEGLL 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 423 A HA 0.000 nan 4.320 nan 0.000 0.000 423 A C 0.000 177.578 177.584 -0.009 0.000 0.000 423 A CA 0.000 52.033 52.037 -0.007 0.000 0.000 423 A CB 0.000 18.996 19.000 -0.007 0.000 0.000 424 A N 0.567 123.379 122.820 -0.012 0.000 2.520 424 A HA 0.449 4.767 4.320 -0.003 0.000 0.235 424 A C 0.483 178.062 177.584 -0.008 0.000 1.065 424 A CA 0.220 52.246 52.037 -0.018 0.000 0.764 424 A CB 0.101 19.084 19.000 -0.029 0.000 1.002 424 A HN 0.432 nan 8.150 nan 0.000 0.502 425 E N 0.971 121.165 120.200 -0.010 0.000 2.414 425 E HA 0.098 4.446 4.350 -0.003 0.000 0.263 425 E C -0.088 176.532 176.600 0.032 0.000 1.000 425 E CA 0.544 56.949 56.400 0.008 0.000 0.914 425 E CB 0.457 30.163 29.700 0.010 0.000 0.948 425 E HN 0.518 nan 8.360 nan 0.000 0.444 426 R N 1.104 121.634 120.500 0.049 0.000 2.670 426 R HA 0.214 4.552 4.340 -0.003 0.000 0.289 426 R C -0.126 176.239 176.300 0.108 0.000 0.965 426 R CA -0.633 55.519 56.100 0.085 0.000 0.899 426 R CB 1.859 32.191 30.300 0.053 0.000 1.173 426 R HN 0.384 nan 8.270 nan 0.000 0.456 427 S N 2.043 117.849 115.700 0.177 0.000 2.546 427 S HA 0.024 4.492 4.470 -0.003 0.000 0.290 427 S C 1.332 175.944 174.600 0.020 0.000 1.290 427 S CA -0.334 57.937 58.200 0.117 0.000 1.069 427 S CB 0.348 63.593 63.200 0.076 0.000 0.846 427 S HN 0.561 nan 8.310 nan 0.000 0.495 428 L N 4.892 126.097 121.223 -0.030 0.000 2.376 428 L HA -0.004 4.334 4.340 -0.003 0.000 0.219 428 L C 1.848 178.647 176.870 -0.119 0.000 1.133 428 L CA 0.577 55.366 54.840 -0.086 0.000 0.816 428 L CB -0.316 41.661 42.059 -0.136 0.000 0.933 428 L HN 0.707 nan 8.230 nan 0.000 0.449 429 L N -0.909 120.248 121.223 -0.111 0.000 2.127 429 L HA -0.055 4.283 4.340 -0.003 0.000 0.203 429 L C 2.365 179.192 176.870 -0.071 0.000 1.080 429 L CA 1.688 56.461 54.840 -0.112 0.000 0.768 429 L CB -0.354 41.645 42.059 -0.100 0.000 0.924 429 L HN 0.368 nan 8.230 nan 0.000 0.444 430 T N -5.564 108.958 114.554 -0.053 0.000 2.975 430 T HA 0.289 4.637 4.350 -0.003 0.000 0.261 430 T C 1.414 176.115 174.700 0.001 0.000 0.984 430 T CA 0.548 62.630 62.100 -0.031 0.000 0.911 430 T CB 1.111 69.951 68.868 -0.046 0.000 1.127 430 T HN 0.370 nan 8.240 nan 0.000 0.514 431 G N 1.642 110.450 108.800 0.014 0.000 2.234 431 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.260 431 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.260 431 G C -0.079 174.866 174.900 0.075 0.000 0.987 431 G CA 0.388 45.509 45.100 0.034 0.000 0.625 431 G HN 0.912 nan 8.290 nan 0.000 0.532 432 E N 1.564 121.833 120.200 0.116 0.000 2.414 432 E HA 0.323 4.671 4.350 -0.003 0.000 0.263 432 E C 0.624 177.369 176.600 0.242 0.000 1.000 432 E CA -0.010 56.504 56.400 0.190 0.000 0.914 432 E CB 0.208 30.066 29.700 0.264 0.000 0.948 432 E HN 0.605 nan 8.360 nan 0.000 0.444 433 E N 2.067 122.349 120.200 0.137 0.000 2.373 433 E HA 0.358 4.706 4.350 -0.003 0.000 0.263 433 E C 0.593 177.161 176.600 -0.053 0.000 1.073 433 E CA 0.062 56.497 56.400 0.058 0.000 0.894 433 E CB 0.872 30.577 29.700 0.008 0.000 1.008 433 E HN 0.815 nan 8.360 nan 0.000 0.420 434 G N 1.018 109.721 108.800 -0.162 0.000 2.144 434 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.218 434 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.218 434 G C -0.924 173.524 174.900 -0.752 0.000 0.988 434 G CA -0.438 44.386 45.100 -0.460 0.000 0.659 434 G HN 0.479 nan 8.290 nan 0.000 0.522 435 W N -0.764 120.550 121.300 0.024 0.000 3.127 435 W HA 0.751 5.410 4.660 -0.002 0.000 0.330 435 W C 0.137 176.675 176.519 0.031 0.000 1.187 435 W CA -1.258 56.111 57.345 0.040 0.000 1.198 435 W CB 1.406 30.888 29.460 0.037 0.000 1.408 435 W HN 0.202 nan 8.180 nan 0.000 0.529 436 R N 1.217 121.917 120.500 0.333 0.000 2.437 436 R HA 0.570 4.908 4.340 -0.003 0.000 0.310 436 R C -0.742 175.651 176.300 0.155 0.000 0.955 436 R CA -0.355 55.838 56.100 0.154 0.000 0.851 436 R CB 1.340 31.685 30.300 0.076 0.000 1.161 436 R HN 0.451 nan 8.270 nan 0.000 0.446 437 T N 4.387 118.953 114.554 0.021 0.000 2.817 437 T HA 0.266 4.614 4.350 -0.003 0.000 0.293 437 T C -0.930 173.744 174.700 -0.043 0.000 0.964 437 T CA 0.188 62.322 62.100 0.057 0.000 1.085 437 T CB 0.242 69.100 68.868 -0.017 0.000 0.921 437 T HN 0.325 nan 8.240 nan 0.000 0.502 438 Y N 1.323 121.711 120.300 0.146 0.000 2.528 438 Y HA 0.576 5.123 4.550 -0.004 0.000 0.335 438 Y C 0.333 176.372 175.900 0.232 0.000 1.093 438 Y CA -1.307 56.886 58.100 0.155 0.000 1.134 438 Y CB 1.430 39.958 38.460 0.114 0.000 1.253 438 Y HN 0.351 nan 8.280 nan 0.000 0.478 439 K N 1.604 122.212 120.400 0.347 0.000 2.213 439 K HA 0.772 5.090 4.320 -0.003 0.000 0.270 439 K C -1.323 175.366 176.600 0.147 0.000 1.002 439 K CA -0.316 56.088 56.287 0.194 0.000 0.868 439 K CB 0.809 33.380 32.500 0.119 0.000 1.093 439 K HN 0.693 nan 8.250 nan 0.000 0.454 440 A N 3.244 126.126 122.820 0.104 0.000 2.318 440 A HA 0.687 5.005 4.320 -0.003 0.000 0.324 440 A C -0.687 176.947 177.584 0.083 0.000 1.170 440 A CA -0.481 51.619 52.037 0.104 0.000 0.810 440 A CB 0.764 19.834 19.000 0.117 0.000 1.198 440 A HN 0.860 nan 8.150 nan 0.000 0.484 441 T N -0.812 113.778 114.554 0.060 0.000 2.906 441 T HA 0.916 5.264 4.350 -0.003 0.000 0.295 441 T C -0.140 174.588 174.700 0.046 0.000 1.061 441 T CA -0.210 61.916 62.100 0.044 0.000 1.000 441 T CB 1.875 70.748 68.868 0.008 0.000 1.103 441 T HN 2.151 nan 8.240 nan 0.000 0.486 442 G N 0.901 109.728 108.800 0.045 0.000 2.356 442 G HA2 0.589 4.547 3.960 -0.003 0.000 0.294 442 G HA3 0.589 4.547 3.960 -0.003 0.000 0.294 442 G C -3.443 171.477 174.900 0.035 0.000 1.423 442 G CA -1.058 44.064 45.100 0.036 0.000 0.806 442 G HN 0.740 nan 8.290 nan 0.000 0.527 443 P HA 0.438 nan 4.420 nan 0.000 0.282 443 P C 0.179 177.494 177.300 0.026 0.000 1.262 443 P CA -0.278 62.834 63.100 0.020 0.000 0.773 443 P CB 0.639 32.346 31.700 0.012 0.000 0.879 444 R N -0.121 120.396 120.500 0.028 0.000 3.516 444 R HA -0.199 4.139 4.340 -0.003 0.000 0.271 444 R C -0.218 176.114 176.300 0.054 0.000 1.098 444 R CA 0.058 56.179 56.100 0.034 0.000 0.732 444 R CB -1.867 28.445 30.300 0.021 0.000 1.152 444 R HN 0.341 nan 8.270 nan 0.000 0.455 445 L N 1.224 122.499 121.223 0.086 0.000 2.361 445 L HA 0.190 4.528 4.340 -0.003 0.000 0.278 445 L C 0.628 177.633 176.870 0.227 0.000 1.113 445 L CA 0.573 55.493 54.840 0.133 0.000 0.849 445 L CB 1.222 43.395 42.059 0.189 0.000 1.155 445 L HN 0.280 nan 8.230 nan 0.000 0.452 446 S N 3.920 119.675 115.700 0.092 0.000 2.689 446 S HA 0.408 4.876 4.470 -0.003 0.000 0.306 446 S C 0.855 175.274 174.600 -0.301 0.000 1.104 446 S CA -0.710 57.531 58.200 0.069 0.000 0.973 446 S CB 1.082 64.299 63.200 0.028 0.000 1.121 446 S HN 0.733 nan 8.310 nan 0.000 0.523 447 L N 0.862 121.849 121.223 -0.394 0.000 2.017 447 L HA 0.110 4.448 4.340 -0.003 0.000 0.208 447 L C -1.028 175.638 176.870 -0.340 0.000 1.073 447 L CA 1.387 55.844 54.840 -0.640 0.000 0.745 447 L CB -1.066 40.802 42.059 -0.319 0.000 0.894 447 L HN 0.543 nan 8.230 nan 0.000 0.432 448 P HA -0.171 nan 4.420 nan 0.000 0.217 448 P C 1.294 178.523 177.300 -0.120 0.000 1.150 448 P CA 1.305 64.332 63.100 -0.122 0.000 0.832 448 P CB -0.100 31.558 31.700 -0.071 0.000 0.787 449 R N -0.336 120.093 120.500 -0.117 0.000 2.075 449 R HA -0.129 4.209 4.340 -0.003 0.000 0.232 449 R C 2.104 178.336 176.300 -0.114 0.000 1.126 449 R CA 1.117 57.163 56.100 -0.090 0.000 0.963 449 R CB -1.062 29.202 30.300 -0.060 0.000 0.858 449 R HN 0.046 nan 8.270 nan 0.000 0.435 450 L N 0.710 121.820 121.223 -0.188 0.000 1.970 450 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 450 L C 2.109 178.890 176.870 -0.149 0.000 1.071 450 L CA 1.755 56.479 54.840 -0.192 0.000 0.751 450 L CB -0.733 41.112 42.059 -0.356 0.000 0.889 450 L HN 0.034 nan 8.230 nan 0.000 0.432 451 V N 0.383 120.197 119.914 -0.167 0.000 2.287 451 V HA -0.333 3.785 4.120 -0.003 0.000 0.248 451 V C 2.851 178.899 176.094 -0.076 0.000 1.053 451 V CA 1.823 64.056 62.300 -0.112 0.000 1.027 451 V CB -1.553 30.204 31.823 -0.110 0.000 0.646 451 V HN 0.665 nan 8.190 nan 0.000 0.447 452 A N -0.451 122.325 122.820 -0.074 0.000 1.933 452 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 452 A C 2.219 179.776 177.584 -0.044 0.000 1.175 452 A CA 1.782 53.788 52.037 -0.051 0.000 0.628 452 A CB -0.502 18.471 19.000 -0.046 0.000 0.814 452 A HN 0.515 nan 8.150 nan 0.000 0.444 453 L N -0.742 120.450 121.223 -0.051 0.000 2.056 453 L HA -0.151 4.187 4.340 -0.003 0.000 0.207 453 L C 2.538 179.383 176.870 -0.041 0.000 1.078 453 L CA 0.928 55.743 54.840 -0.042 0.000 0.749 453 L CB -0.495 41.538 42.059 -0.043 0.000 0.901 453 L HN 0.375 nan 8.230 nan 0.000 0.433 454 L N -0.606 120.587 121.223 -0.049 0.000 2.027 454 L HA -0.184 4.154 4.340 -0.003 0.000 0.206 454 L C 2.674 179.527 176.870 -0.028 0.000 1.074 454 L CA 0.996 55.809 54.840 -0.044 0.000 0.745 454 L CB -0.581 41.449 42.059 -0.049 0.000 0.898 454 L HN 0.165 nan 8.230 nan 0.000 0.433 455 K N 0.470 120.855 120.400 -0.026 0.000 2.147 455 K HA -0.087 4.231 4.320 -0.003 0.000 0.205 455 K C 2.057 178.648 176.600 -0.014 0.000 1.049 455 K CA 1.344 57.623 56.287 -0.015 0.000 0.936 455 K CB -0.907 31.584 32.500 -0.015 0.000 0.722 455 K HN 0.396 nan 8.250 nan 0.000 0.446 456 G N 1.056 109.845 108.800 -0.019 0.000 2.471 456 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.219 456 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.219 456 G C 1.273 176.164 174.900 -0.015 0.000 1.125 456 G CA 0.204 45.294 45.100 -0.017 0.000 0.775 456 G HN 0.234 nan 8.290 nan 0.000 0.548 457 Q N -0.055 119.734 119.800 -0.018 0.000 2.365 457 Q HA 0.169 4.507 4.340 -0.003 0.000 0.203 457 Q C 1.623 177.616 176.000 -0.012 0.000 0.929 457 Q CA 0.461 56.254 55.803 -0.017 0.000 0.948 457 Q CB 0.211 28.934 28.738 -0.026 0.000 1.043 457 Q HN 0.506 nan 8.270 nan 0.000 0.505 458 G N 1.129 109.924 108.800 -0.008 0.000 2.176 458 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.252 458 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.252 458 G C -0.082 174.820 174.900 0.004 0.000 1.024 458 G CA 0.082 45.181 45.100 -0.002 0.000 0.755 458 G HN 0.297 nan 8.290 nan 0.000 0.507 459 L N -0.118 121.107 121.223 0.004 0.000 2.334 459 L HA 0.575 4.913 4.340 -0.003 0.000 0.277 459 L C 0.734 177.632 176.870 0.046 0.000 1.075 459 L CA -1.013 53.839 54.840 0.020 0.000 0.804 459 L CB 1.216 43.279 42.059 0.006 0.000 1.174 459 L HN 0.217 nan 8.230 nan 0.000 0.438 460 E N 2.105 122.352 120.200 0.079 0.000 2.344 460 E HA 0.243 4.591 4.350 -0.003 0.000 0.270 460 E C -1.208 175.514 176.600 0.203 0.000 1.021 460 E CA -0.179 56.303 56.400 0.137 0.000 0.887 460 E CB 1.034 30.830 29.700 0.161 0.000 0.997 460 E HN 0.244 nan 8.360 nan 0.000 0.429 461 V N 5.249 125.251 119.914 0.147 0.000 2.398 461 V HA 0.613 4.731 4.120 -0.003 0.000 0.286 461 V C 0.905 176.982 176.094 -0.028 0.000 1.026 461 V CA 0.020 62.365 62.300 0.076 0.000 0.868 461 V CB 1.302 33.123 31.823 -0.002 0.000 0.982 461 V HN 0.843 nan 8.190 nan 0.000 0.443 462 G N 3.341 111.950 108.800 -0.319 0.000 2.882 462 G HA2 0.341 4.299 3.960 -0.003 0.000 0.164 462 G HA3 0.341 4.299 3.960 -0.003 0.000 0.164 462 G C -0.091 174.497 174.900 -0.519 0.000 1.429 462 G CA -0.561 43.996 45.100 -0.906 0.000 1.059 462 G HN 0.609 nan 8.290 nan 0.000 0.581 463 K N -0.656 119.391 120.400 -0.588 0.000 2.436 463 K HA 0.362 4.681 4.320 -0.003 0.000 0.275 463 K C -0.729 175.776 176.600 -0.157 0.000 0.999 463 K CA 0.166 56.278 56.287 -0.292 0.000 0.980 463 K CB 0.700 33.044 32.500 -0.260 0.000 0.919 463 K HN 0.091 nan 8.250 nan 0.000 0.484 464 V N 2.824 122.696 119.914 -0.070 0.000 2.656 464 V HA 0.836 4.954 4.120 -0.003 0.000 0.307 464 V C -0.759 175.387 176.094 0.086 0.000 1.051 464 V CA -0.585 61.724 62.300 0.015 0.000 0.893 464 V CB 1.425 33.225 31.823 -0.037 0.000 0.999 464 V HN 0.950 nan 8.190 nan 0.000 0.426 465 A N 2.746 125.685 122.820 0.198 0.000 2.572 465 A HA 0.728 5.046 4.320 -0.003 0.000 0.295 465 A C -0.703 177.047 177.584 0.277 0.000 1.072 465 A CA -0.641 51.524 52.037 0.213 0.000 0.691 465 A CB 1.514 20.611 19.000 0.162 0.000 1.291 465 A HN 0.836 nan 8.150 nan 0.000 0.404 466 E N 0.735 121.034 120.200 0.165 0.000 2.384 466 E HA 0.472 4.820 4.350 -0.003 0.000 0.266 466 E C 0.238 176.760 176.600 -0.130 0.000 1.012 466 E CA 0.234 56.577 56.400 -0.095 0.000 0.901 466 E CB 0.766 30.382 29.700 -0.139 0.000 0.967 466 E HN 0.886 nan 8.360 nan 0.000 0.435 467 A N 3.672 126.261 122.820 -0.385 0.000 2.312 467 A HA 0.373 4.691 4.320 -0.003 0.000 0.310 467 A C -0.706 176.691 177.584 -0.311 0.000 1.139 467 A CA -0.675 51.107 52.037 -0.424 0.000 0.886 467 A CB 1.133 19.546 19.000 -0.978 0.000 1.350 467 A HN 0.667 nan 8.150 nan 0.000 0.479 468 E N -0.120 119.951 120.200 -0.215 0.000 2.129 468 E HA 0.448 4.796 4.350 -0.003 0.000 0.283 468 E C 0.784 177.275 176.600 -0.181 0.000 1.080 468 E CA 0.927 57.235 56.400 -0.154 0.000 0.867 468 E CB -0.103 29.553 29.700 -0.074 0.000 1.056 468 E HN 1.673 nan 8.360 nan 0.000 0.404 469 G N 2.611 111.296 108.800 -0.192 0.000 2.157 469 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.248 469 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.248 469 G C 0.562 175.337 174.900 -0.208 0.000 0.979 469 G CA 0.074 45.074 45.100 -0.166 0.000 0.650 469 G HN 1.229 nan 8.290 nan 0.000 0.529 470 G N -1.492 107.095 108.800 -0.354 0.000 2.498 470 G HA2 0.600 4.558 3.960 -0.003 0.000 0.181 470 G HA3 0.600 4.558 3.960 -0.003 0.000 0.181 470 G C -1.301 173.160 174.900 -0.731 0.000 1.169 470 G CA -0.148 44.728 45.100 -0.373 0.000 0.992 470 G HN 0.791 nan 8.290 nan 0.000 0.490 471 F N -0.476 119.359 119.950 -0.192 0.000 2.588 471 F HA 0.733 5.260 4.527 0.001 0.000 0.314 471 F C -0.877 174.773 175.800 -0.250 0.000 1.069 471 F CA -0.783 57.107 58.000 -0.182 0.000 0.931 471 F CB 2.037 40.997 39.000 -0.067 0.000 1.260 471 F HN 0.361 nan 8.300 nan 0.000 0.465 472 Y N 1.086 121.498 120.300 0.187 0.000 2.320 472 Y HA 0.637 5.185 4.550 -0.004 0.000 0.324 472 Y C -0.194 175.785 175.900 0.131 0.000 1.190 472 Y CA -1.015 57.165 58.100 0.133 0.000 1.215 472 Y CB 1.656 40.158 38.460 0.070 0.000 1.221 472 Y HN 0.353 nan 8.280 nan 0.000 0.486 473 V N 3.661 123.752 119.914 0.296 0.000 2.752 473 V HA 0.377 4.495 4.120 -0.003 0.000 0.302 473 V C -1.539 174.665 176.094 0.183 0.000 1.133 473 V CA -0.772 61.626 62.300 0.163 0.000 0.919 473 V CB 1.735 33.621 31.823 0.106 0.000 1.026 473 V HN 0.724 nan 8.190 nan 0.000 0.429 474 D N 6.344 126.771 120.400 0.045 0.000 2.312 474 D HA 0.596 5.234 4.640 -0.003 0.000 0.252 474 D C -0.283 176.154 176.300 0.229 0.000 1.150 474 D CA 0.439 54.485 54.000 0.077 0.000 0.870 474 D CB 1.512 42.121 40.800 -0.317 0.000 1.153 474 D HN 0.526 nan 8.370 nan 0.000 0.457 475 L N 1.683 123.200 121.223 0.490 0.000 2.309 475 L HA 0.484 4.822 4.340 -0.003 0.000 0.261 475 L C 0.495 177.675 176.870 0.518 0.000 1.021 475 L CA -1.283 53.844 54.840 0.479 0.000 0.823 475 L CB 1.564 43.757 42.059 0.224 0.000 1.366 475 L HN 0.031 nan 8.230 nan 0.000 0.423 476 R N 1.383 122.046 120.500 0.272 0.000 2.623 476 R HA 0.087 4.425 4.340 -0.003 0.000 0.271 476 R C -1.731 174.625 176.300 0.093 0.000 1.043 476 R CA -1.712 54.397 56.100 0.016 0.000 1.083 476 R CB 0.152 30.399 30.300 -0.089 0.000 0.974 476 R HN 0.295 nan 8.270 nan 0.000 0.436 477 P HA -0.158 nan 4.420 nan 0.000 0.219 477 P C 0.863 178.202 177.300 0.065 0.000 1.146 477 P CA 1.183 64.325 63.100 0.070 0.000 0.808 477 P CB 0.209 31.916 31.700 0.011 0.000 0.779 478 E N -0.282 119.933 120.200 0.025 0.000 2.427 478 E HA 0.038 4.386 4.350 -0.003 0.000 0.196 478 E C 0.697 177.318 176.600 0.036 0.000 1.028 478 E CA 0.107 56.520 56.400 0.020 0.000 0.864 478 E CB -0.637 29.058 29.700 -0.008 0.000 0.813 478 E HN 0.046 nan 8.360 nan 0.000 0.514 479 A N 1.796 124.649 122.820 0.054 0.000 2.407 479 A HA 0.339 4.657 4.320 -0.003 0.000 0.248 479 A C 0.112 177.724 177.584 0.046 0.000 1.082 479 A CA -0.374 51.687 52.037 0.040 0.000 0.785 479 A CB 0.401 19.422 19.000 0.036 0.000 1.020 479 A HN 0.023 nan 8.150 nan 0.000 0.489 480 R N 2.305 122.814 120.500 0.015 0.000 2.494 480 R HA 0.306 4.644 4.340 -0.003 0.000 0.284 480 R C -2.832 173.454 176.300 -0.023 0.000 1.525 480 R CA -1.677 54.432 56.100 0.016 0.000 1.460 480 R CB 0.520 30.834 30.300 0.023 0.000 1.134 480 R HN 0.614 nan 8.270 nan 0.000 0.592 481 P HA 0.240 nan 4.420 nan 0.000 0.281 481 P C -0.613 176.638 177.300 -0.083 0.000 1.286 481 P CA -0.101 62.923 63.100 -0.126 0.000 0.772 481 P CB 1.243 32.763 31.700 -0.300 0.000 0.862 482 E N 2.782 122.952 120.200 -0.051 0.000 2.402 482 E HA 0.281 4.629 4.350 -0.003 0.000 0.244 482 E C -0.829 175.753 176.600 -0.030 0.000 0.945 482 E CA -0.696 55.686 56.400 -0.030 0.000 0.774 482 E CB 2.157 31.849 29.700 -0.013 0.000 1.296 482 E HN 0.165 nan 8.360 nan 0.000 0.414 483 V N 1.651 121.545 119.914 -0.033 0.000 2.384 483 V HA 0.460 4.578 4.120 -0.003 0.000 0.287 483 V C 0.574 176.658 176.094 -0.017 0.000 1.020 483 V CA -1.125 61.158 62.300 -0.028 0.000 0.850 483 V CB 1.437 33.237 31.823 -0.038 0.000 0.987 483 V HN 0.704 nan 8.190 nan 0.000 0.436 484 A N 3.883 126.695 122.820 -0.013 0.000 2.567 484 A HA 0.455 4.773 4.320 -0.003 0.000 0.240 484 A C 1.682 179.263 177.584 -0.005 0.000 1.053 484 A CA 0.884 52.916 52.037 -0.007 0.000 0.755 484 A CB -0.541 18.455 19.000 -0.007 0.000 0.978 484 A HN 2.244 nan 8.150 nan 0.000 0.507 485 G N 0.639 109.438 108.800 -0.001 0.000 2.302 485 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.263 485 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.263 485 G C 0.215 175.118 174.900 0.005 0.000 0.995 485 G CA 0.818 45.920 45.100 0.002 0.000 0.622 485 G HN 1.532 nan 8.290 nan 0.000 0.538 486 L N 1.218 122.442 121.223 0.002 0.000 2.289 486 L HA 0.703 5.041 4.340 -0.003 0.000 0.285 486 L C 0.608 177.485 176.870 0.011 0.000 1.049 486 L CA -0.828 54.016 54.840 0.006 0.000 0.804 486 L CB 1.034 43.090 42.059 -0.004 0.000 1.195 486 L HN 0.160 nan 8.230 nan 0.000 0.428 487 R N 5.593 126.107 120.500 0.023 0.000 2.229 487 R HA 0.515 4.853 4.340 -0.003 0.000 0.328 487 R C -1.596 174.733 176.300 0.049 0.000 1.009 487 R CA -0.527 55.592 56.100 0.032 0.000 0.864 487 R CB 0.636 30.956 30.300 0.032 0.000 1.085 487 R HN 0.671 nan 8.270 nan 0.000 0.453 488 L N 4.496 125.755 121.223 0.060 0.000 2.372 488 L HA 0.411 4.749 4.340 -0.003 0.000 0.274 488 L C -0.551 176.447 176.870 0.214 0.000 0.988 488 L CA -0.455 54.450 54.840 0.109 0.000 0.833 488 L CB 1.985 44.037 42.059 -0.012 0.000 1.236 488 L HN 0.521 nan 8.230 nan 0.000 0.410 489 E N 4.033 124.395 120.200 0.269 0.000 2.266 489 E HA 0.465 4.813 4.350 -0.003 0.000 0.268 489 E C -2.634 174.098 176.600 0.220 0.000 0.879 489 E CA -2.343 54.202 56.400 0.242 0.000 0.762 489 E CB 1.739 31.515 29.700 0.125 0.000 1.199 489 E HN 0.225 nan 8.360 nan 0.000 0.422 490 P HA -0.023 nan 4.420 nan 0.000 0.264 490 P C -0.928 176.308 177.300 -0.106 0.000 1.193 490 P CA 0.219 63.120 63.100 -0.332 0.000 0.763 490 P CB 0.481 32.012 31.700 -0.281 0.000 0.810 491 A N 4.773 127.540 122.820 -0.087 0.000 2.371 491 A HA 0.348 4.666 4.320 -0.003 0.000 0.257 491 A C 0.342 177.902 177.584 -0.041 0.000 1.089 491 A CA -0.272 51.775 52.037 0.016 0.000 0.794 491 A CB 0.226 19.262 19.000 0.060 0.000 1.029 491 A HN 0.473 nan 8.150 nan 0.000 0.488 492 R N 0.321 120.813 120.500 -0.013 0.000 2.540 492 R HA 0.355 4.693 4.340 -0.003 0.000 0.287 492 R C 1.161 177.436 176.300 -0.040 0.000 0.980 492 R CA -0.763 55.321 56.100 -0.028 0.000 0.966 492 R CB 1.292 31.586 30.300 -0.010 0.000 1.106 492 R HN 0.883 nan 8.270 nan 0.000 0.480 493 R N 1.142 121.616 120.500 -0.044 0.000 2.115 493 R HA -0.058 4.280 4.340 -0.003 0.000 0.230 493 R C 0.411 176.689 176.300 -0.037 0.000 1.111 493 R CA 1.245 57.315 56.100 -0.050 0.000 0.976 493 R CB 0.228 30.505 30.300 -0.040 0.000 0.870 493 R HN 0.474 nan 8.270 nan 0.000 0.445 494 V N -2.731 117.169 119.914 -0.023 0.000 3.078 494 V HA 0.606 4.724 4.120 -0.003 0.000 0.311 494 V C -1.352 174.739 176.094 -0.004 0.000 1.138 494 V CA -1.094 61.198 62.300 -0.014 0.000 1.007 494 V CB 2.241 34.057 31.823 -0.012 0.000 1.045 494 V HN 0.075 nan 8.190 nan 0.000 0.432 495 E N 0.602 120.803 120.200 0.001 0.000 2.390 495 E HA 0.665 5.013 4.350 -0.003 0.000 0.277 495 E C -0.245 176.358 176.600 0.005 0.000 0.939 495 E CA -0.480 55.924 56.400 0.006 0.000 0.769 495 E CB 2.599 32.308 29.700 0.015 0.000 1.251 495 E HN 1.117 nan 8.360 nan 0.000 0.450 496 G N 0.306 109.109 108.800 0.005 0.000 2.583 496 G HA2 0.285 4.243 3.960 -0.003 0.000 0.280 496 G HA3 0.285 4.243 3.960 -0.003 0.000 0.280 496 G C 0.085 174.988 174.900 0.005 0.000 1.376 496 G CA -0.440 44.662 45.100 0.004 0.000 1.043 496 G HN 0.325 nan 8.290 nan 0.000 0.538 497 L N -0.795 120.430 121.223 0.003 0.000 2.591 497 L HA 0.332 4.671 4.340 -0.003 0.000 0.228 497 L C 0.922 177.794 176.870 0.004 0.000 1.133 497 L CA 0.266 55.108 54.840 0.003 0.000 0.880 497 L CB -1.356 40.705 42.059 0.002 0.000 1.033 497 L HN 0.577 nan 8.230 nan 0.000 0.450 498 L N 0.000 121.225 121.223 0.004 0.000 2.949 498 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 498 L CA 0.000 54.843 54.840 0.004 0.000 0.813 498 L CB 0.000 42.062 42.059 0.005 0.000 0.961 498 L HN 0.000 nan 8.230 nan 0.000 0.502