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 1yza_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNDETG NDNGKGGEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTIRA DATA SEQUENCE YNQKYG 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 1 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.584 177.584 0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 D N -0.858 119.543 120.400 0.001 0.000 2.398 2 D HA -0.009 4.632 4.640 0.001 0.000 0.247 2 D C -0.680 175.621 176.300 0.001 0.000 1.227 2 D CA -0.495 53.506 54.000 0.001 0.000 0.980 2 D CB 0.524 41.324 40.800 0.001 0.000 1.106 2 D HN 0.149 8.520 8.370 0.001 0.000 0.493 3 L N -7.522 113.702 121.223 0.002 0.000 3.695 3 L HA 0.387 4.728 4.340 0.002 0.000 0.349 3 L C -1.061 175.810 176.870 0.002 0.000 1.304 3 L CA 0.181 55.022 54.840 0.002 0.000 1.078 3 L CB 0.917 42.977 42.059 0.001 0.000 1.440 3 L HN -0.130 8.101 8.230 0.001 0.000 0.620 4 E N -2.879 117.322 120.200 0.002 0.000 4.139 4 E HA 0.173 4.641 4.350 0.002 -0.117 0.227 4 E C -1.793 174.808 176.600 0.002 0.000 1.187 4 E CA -1.130 55.271 56.400 0.002 0.000 1.324 4 E CB 0.178 29.879 29.700 0.002 0.000 1.207 4 E HN -0.390 7.972 8.360 0.002 0.000 0.422 5 D N -1.335 119.067 120.400 0.003 0.000 2.668 5 D HA 0.150 4.792 4.640 0.003 0.000 0.247 5 D C -1.641 174.662 176.300 0.004 0.000 1.268 5 D CA 0.399 54.401 54.000 0.003 0.000 0.842 5 D CB -0.261 40.541 40.800 0.003 0.000 1.399 5 D HN -0.123 8.249 8.370 0.003 0.000 0.530 6 N N 1.541 120.244 118.700 0.004 0.000 2.732 6 N HA 0.046 4.789 4.740 0.005 0.000 0.230 6 N C -1.427 174.086 175.510 0.005 0.000 1.487 6 N CA -0.101 52.952 53.050 0.005 0.000 0.765 6 N CB 0.917 39.407 38.487 0.005 0.000 1.384 6 N HN 0.114 8.496 8.380 0.004 0.000 0.530 7 D N -1.267 119.136 120.400 0.006 0.000 2.699 7 D HA -0.338 4.391 4.640 0.006 -0.086 0.239 7 D C -0.326 175.977 176.300 0.005 0.000 1.136 7 D CA 1.569 55.572 54.000 0.006 0.000 0.668 7 D CB -1.553 39.251 40.800 0.006 0.000 1.060 7 D HN 0.249 8.664 8.370 0.006 -0.042 0.429 8 E N -2.266 117.937 120.200 0.004 0.000 2.002 8 E HA -0.144 4.208 4.350 0.003 0.000 0.196 8 E C 0.790 177.392 176.600 0.004 0.000 0.974 8 E CA 2.041 58.444 56.400 0.004 0.000 0.853 8 E CB 0.613 30.315 29.700 0.003 0.000 0.808 8 E HN -0.054 8.480 8.360 0.004 -0.171 0.492 9 T N -5.089 109.467 114.554 0.003 0.000 3.245 9 T HA 0.087 4.439 4.350 0.003 0.000 0.261 9 T C 0.730 175.432 174.700 0.003 0.000 0.842 9 T CA 0.320 62.422 62.100 0.003 0.000 0.858 9 T CB 0.172 69.041 68.868 0.003 0.000 1.262 9 T HN 0.010 8.252 8.240 0.003 0.000 0.587 10 G N 1.873 110.675 108.800 0.003 0.000 2.421 10 G HA2 -0.239 3.723 3.960 0.003 0.000 0.217 10 G HA3 -0.239 3.723 3.960 0.003 0.000 0.217 10 G C -1.426 173.476 174.900 0.003 0.000 1.143 10 G CA 0.340 45.442 45.100 0.003 0.000 0.784 10 G HN 0.462 8.754 8.290 0.003 0.000 0.541 11 N N -2.282 116.420 118.700 0.004 0.000 2.463 11 N HA -0.027 4.716 4.740 0.004 0.000 0.270 11 N C -0.314 175.199 175.510 0.005 0.000 1.205 11 N CA -0.663 52.390 53.050 0.004 0.000 0.974 11 N CB 2.129 40.619 38.487 0.005 0.000 1.197 11 N HN -0.852 7.509 8.380 0.004 0.021 0.504 12 D N 0.245 120.648 120.400 0.005 0.000 4.241 12 D HA -0.440 4.204 4.640 0.007 0.000 0.223 12 D C 0.017 176.320 176.300 0.005 0.000 1.238 12 D CA 3.114 57.117 54.000 0.006 0.000 2.331 12 D CB -1.164 39.640 40.800 0.006 0.000 1.209 12 D HN 0.623 8.997 8.370 0.006 0.000 0.407 13 N N -0.393 118.310 118.700 0.005 0.000 2.501 13 N HA 0.000 4.743 4.740 0.004 0.000 0.195 13 N C 0.824 176.336 175.510 0.004 0.000 1.213 13 N CA 0.322 53.374 53.050 0.004 0.000 0.864 13 N CB 0.376 38.865 38.487 0.004 0.000 0.999 13 N HN 0.255 8.564 8.380 0.005 0.073 0.454 14 G N -0.236 108.567 108.800 0.004 0.000 3.353 14 G HA2 -0.022 3.939 3.960 0.003 0.000 0.247 14 G HA3 -0.022 3.995 3.960 0.003 -0.055 0.247 14 G C -1.565 173.337 174.900 0.003 0.000 1.025 14 G CA -0.072 45.030 45.100 0.003 0.000 1.863 14 G HN 0.371 8.541 8.290 0.004 0.122 0.635 15 K N -0.317 120.084 120.400 0.003 0.000 1.667 15 K HA 0.320 4.641 4.320 0.003 0.000 0.287 15 K C -0.595 176.007 176.600 0.003 0.000 0.799 15 K CA -0.712 55.577 56.287 0.003 0.000 0.408 15 K CB 1.020 33.522 32.500 0.004 0.000 2.856 15 K HN -0.384 7.774 8.250 0.003 0.094 1.006 16 G N 0.453 109.255 108.800 0.003 0.000 2.359 16 G HA2 -0.207 3.755 3.960 0.003 0.000 0.298 16 G HA3 -0.207 3.755 3.960 0.003 0.000 0.298 16 G C -0.051 174.850 174.900 0.002 0.000 1.030 16 G CA 0.323 45.425 45.100 0.003 0.000 1.149 16 G HN 0.416 8.708 8.290 0.003 0.000 0.512 17 G N -0.468 108.333 108.800 0.002 0.000 4.227 17 G HA2 -0.142 3.819 3.960 0.002 0.000 0.200 17 G HA3 -0.142 3.819 3.960 0.002 0.000 0.200 17 G C -0.501 174.400 174.900 0.002 0.000 0.920 17 G CA -0.028 45.073 45.100 0.002 0.000 0.953 17 G HN -0.280 8.011 8.290 0.002 0.000 0.323 18 E N 1.702 121.903 120.200 0.002 0.000 2.382 18 E HA 0.072 4.423 4.350 0.002 0.000 0.190 18 E C -0.386 176.215 176.600 0.002 0.000 1.125 18 E CA -0.652 55.749 56.400 0.002 0.000 0.929 18 E CB -1.304 28.397 29.700 0.002 0.000 1.053 18 E HN 0.168 8.529 8.360 0.002 0.000 0.475 19 K N -3.788 116.614 120.400 0.002 0.000 2.573 19 K HA -0.348 3.974 4.320 0.002 0.000 0.146 19 K C -1.558 175.043 176.600 0.003 0.000 1.388 19 K CA 1.044 57.333 56.287 0.002 0.000 0.810 19 K CB -0.437 32.064 32.500 0.002 0.000 0.547 19 K HN -0.548 7.546 8.250 0.002 0.157 1.018 20 A N 0.756 123.578 122.820 0.003 0.000 2.360 20 A HA 0.250 4.571 4.320 0.003 0.000 0.309 20 A C -1.790 175.796 177.584 0.003 0.000 1.311 20 A CA -0.603 51.436 52.037 0.003 0.000 0.805 20 A CB 0.456 19.458 19.000 0.003 0.000 1.144 20 A HN 0.153 8.305 8.150 0.002 0.000 0.486 21 D N 2.388 122.789 120.400 0.002 0.000 2.259 21 D HA -0.038 4.603 4.640 0.002 0.000 0.301 21 D C -0.539 175.762 176.300 0.002 0.000 1.149 21 D CA 0.982 54.983 54.000 0.002 0.000 1.012 21 D CB 1.118 41.919 40.800 0.002 0.000 1.797 21 D HN 0.102 8.474 8.370 0.002 0.000 0.513 22 N N 0.332 119.034 118.700 0.002 0.000 2.137 22 N HA 0.135 4.876 4.740 0.002 0.000 0.170 22 N C 1.030 176.541 175.510 0.002 0.000 1.308 22 N CA 0.186 53.237 53.050 0.002 0.000 1.065 22 N CB 1.253 39.741 38.487 0.002 0.000 1.282 22 N HN -0.024 8.357 8.380 0.002 0.000 0.393 23 A N -0.733 122.088 122.820 0.002 0.000 1.930 23 A HA -0.151 4.171 4.320 0.002 0.000 0.217 23 A C 1.581 179.167 177.584 0.003 0.000 1.175 23 A CA 2.679 54.718 52.037 0.002 0.000 0.627 23 A CB -0.599 18.402 19.000 0.002 0.000 0.815 23 A HN 0.453 8.604 8.150 0.002 0.000 0.443 24 A N -1.093 121.729 122.820 0.003 0.000 1.865 24 A HA -0.515 3.807 4.320 0.004 0.000 0.217 24 A C 1.458 179.045 177.584 0.004 0.000 1.191 24 A CA 3.372 55.411 52.037 0.003 0.000 0.623 24 A CB -1.201 17.800 19.000 0.003 0.000 0.826 24 A HN 0.353 8.491 8.150 0.003 0.014 0.444 25 Q N -1.159 118.643 119.800 0.004 0.000 2.135 25 Q HA -0.317 4.026 4.340 0.004 0.000 0.204 25 Q C 2.226 178.228 176.000 0.004 0.000 0.981 25 Q CA 2.987 58.793 55.803 0.004 0.000 0.856 25 Q CB -0.292 28.448 28.738 0.003 0.000 0.902 25 Q HN -0.064 8.208 8.270 0.003 0.000 0.425 26 V N 0.792 120.709 119.914 0.004 0.000 2.216 26 V HA -0.561 3.562 4.120 0.004 0.000 0.243 26 V C 1.637 177.734 176.094 0.005 0.000 1.044 26 V CA 3.868 66.170 62.300 0.004 0.000 0.995 26 V CB -0.300 31.525 31.823 0.003 0.000 0.633 26 V HN -0.590 7.495 8.190 0.003 0.107 0.446 27 K N -0.607 119.796 120.400 0.005 0.000 2.071 27 K HA -0.553 3.770 4.320 0.006 0.000 0.217 27 K C 2.324 178.929 176.600 0.008 0.000 1.054 27 K CA 3.996 60.287 56.287 0.006 0.000 0.937 27 K CB -0.569 31.934 32.500 0.006 0.000 0.719 27 K HN -0.193 8.059 8.250 0.004 0.000 0.454 28 D N -1.980 118.425 120.400 0.007 0.000 2.182 28 D HA -0.235 4.410 4.640 0.009 0.000 0.201 28 D C 2.096 178.402 176.300 0.010 0.000 0.986 28 D CA 3.126 57.132 54.000 0.008 0.000 0.847 28 D CB -0.379 40.425 40.800 0.007 0.000 0.942 28 D HN -0.481 7.893 8.370 0.006 0.000 0.467 29 A N -1.888 120.937 122.820 0.009 0.000 2.067 29 A HA -0.077 4.250 4.320 0.010 0.000 0.217 29 A C 1.628 179.219 177.584 0.011 0.000 1.156 29 A CA 2.353 54.396 52.037 0.009 0.000 0.683 29 A CB -0.478 18.527 19.000 0.008 0.000 0.808 29 A HN 0.234 8.240 8.150 0.007 0.148 0.455 30 L N -2.151 119.078 121.223 0.011 0.000 2.068 30 L HA -0.231 4.116 4.340 0.012 0.000 0.204 30 L C 1.870 178.750 176.870 0.017 0.000 1.076 30 L CA 2.415 57.262 54.840 0.012 0.000 0.753 30 L CB -0.177 41.887 42.059 0.009 0.000 0.910 30 L HN -0.309 7.756 8.230 0.010 0.170 0.439 31 T N -0.947 113.617 114.554 0.018 0.000 2.915 31 T HA -0.367 3.999 4.350 0.027 0.000 0.269 31 T C 1.638 176.354 174.700 0.026 0.000 1.071 31 T CA 3.878 65.991 62.100 0.023 0.000 1.132 31 T CB -0.411 68.469 68.868 0.020 0.000 0.878 31 T HN -0.347 7.902 8.240 0.015 0.000 0.479 32 K N 1.108 121.521 120.400 0.021 0.000 2.015 32 K HA -0.334 3.998 4.320 0.020 0.000 0.216 32 K C 2.501 179.118 176.600 0.029 0.000 1.052 32 K CA 3.324 59.624 56.287 0.021 0.000 0.937 32 K CB -0.762 31.748 32.500 0.017 0.000 0.719 32 K HN -0.652 7.487 8.250 0.018 0.122 0.446 33 M N -1.742 117.876 119.600 0.031 0.000 2.065 33 M HA -0.375 4.131 4.480 0.042 0.000 0.259 33 M C 2.013 178.347 176.300 0.056 0.000 1.071 33 M CA 3.640 58.965 55.300 0.042 0.000 1.109 33 M CB -0.310 32.313 32.600 0.038 0.000 1.313 33 M HN -0.757 7.549 8.290 0.026 0.000 0.408 34 R N -0.521 120.011 120.500 0.053 0.000 2.179 34 R HA -0.606 3.786 4.340 0.088 0.000 0.238 34 R C 1.997 178.343 176.300 0.076 0.000 1.119 34 R CA 3.782 59.924 56.100 0.071 0.000 0.915 34 R CB -0.139 30.194 30.300 0.056 0.000 0.870 34 R HN -0.567 7.728 8.270 0.041 0.000 0.432 35 A N -3.386 119.467 122.820 0.054 0.000 2.084 35 A HA -0.245 4.103 4.320 0.046 0.000 0.221 35 A C 1.960 179.571 177.584 0.044 0.000 1.161 35 A CA 2.685 54.749 52.037 0.044 0.000 0.653 35 A CB -0.884 18.134 19.000 0.030 0.000 0.802 35 A HN 0.403 8.476 8.150 0.045 0.104 0.457 36 A N -1.740 121.111 122.820 0.051 0.000 1.898 36 A HA -0.170 4.171 4.320 0.036 0.000 0.214 36 A C 1.668 179.296 177.584 0.073 0.000 1.183 36 A CA 2.475 54.542 52.037 0.050 0.000 0.622 36 A CB -0.556 18.473 19.000 0.048 0.000 0.824 36 A HN 0.154 8.150 8.150 0.053 0.186 0.444 37 A N -0.380 122.505 122.820 0.109 0.000 1.892 37 A HA -0.339 4.092 4.320 0.185 0.000 0.218 37 A C 2.118 179.781 177.584 0.131 0.000 1.188 37 A CA 3.186 55.324 52.037 0.168 0.000 0.631 37 A CB -0.864 18.274 19.000 0.230 0.000 0.822 37 A HN 0.320 8.340 8.150 0.103 0.192 0.447 38 L N -3.559 117.722 121.223 0.098 0.000 2.083 38 L HA -0.469 3.866 4.340 -0.008 0.000 0.209 38 L C 1.961 178.815 176.870 -0.027 0.000 1.083 38 L CA 2.941 57.795 54.840 0.023 0.000 0.752 38 L CB -0.692 41.385 42.059 0.031 0.000 0.899 38 L HN -0.159 8.136 8.230 0.109 0.000 0.433 39 D N -0.911 119.488 120.400 -0.001 0.000 2.077 39 D HA -0.349 4.273 4.640 -0.029 0.000 0.193 39 D C 2.149 178.427 176.300 -0.038 0.000 0.989 39 D CA 3.256 57.245 54.000 -0.018 0.000 0.831 39 D CB 0.041 40.842 40.800 0.001 0.000 0.979 39 D HN -0.710 7.572 8.370 0.025 0.102 0.449 40 A N -0.406 122.408 122.820 -0.011 0.000 1.873 40 A HA -0.328 3.984 4.320 -0.015 0.000 0.218 40 A C 2.143 179.669 177.584 -0.097 0.000 1.193 40 A CA 2.818 54.846 52.037 -0.015 0.000 0.629 40 A CB -0.670 18.362 19.000 0.053 0.000 0.826 40 A HN -0.009 8.152 8.150 0.018 0.000 0.447 41 Q N -0.739 118.963 119.800 -0.163 0.000 2.103 41 Q HA -0.351 3.600 4.340 -0.649 0.000 0.213 41 Q C 0.871 176.591 176.000 -0.467 0.000 1.008 41 Q CA 2.608 58.116 55.803 -0.492 0.000 0.879 41 Q CB 0.438 28.864 28.738 -0.521 0.000 0.946 41 Q HN -0.379 7.848 8.270 -0.073 0.000 0.413 42 K N -3.997 116.236 120.400 -0.278 0.000 3.218 42 K HA 0.178 4.385 4.320 -0.188 0.000 0.187 42 K C -1.876 174.654 176.600 -0.117 0.000 1.186 42 K CA -0.085 56.081 56.287 -0.202 0.000 0.827 42 K CB 0.802 33.172 32.500 -0.216 0.000 1.083 42 K HN -0.672 7.452 8.250 -0.214 -0.003 0.583 43 A N -0.606 122.162 122.820 -0.087 0.000 1.546 43 A HA 0.260 4.550 4.320 -0.051 0.000 0.212 43 A C -0.741 176.820 177.584 -0.038 0.000 1.754 43 A CA 1.269 53.274 52.037 -0.054 0.000 1.318 43 A CB 2.044 21.018 19.000 -0.043 0.000 1.228 43 A HN -0.159 7.936 8.150 -0.091 0.000 0.426 44 T N 2.473 117.007 114.554 -0.033 0.000 3.253 44 T HA 0.498 4.836 4.350 -0.019 0.000 0.391 44 T C -2.525 172.164 174.700 -0.018 0.000 1.527 44 T CA -2.856 59.231 62.100 -0.021 0.000 1.268 44 T CB -0.181 68.679 68.868 -0.012 0.000 1.126 44 T HN -0.492 7.726 8.240 -0.038 0.000 0.620 45 P HA 0.038 4.449 4.420 -0.014 0.000 0.238 45 P C -1.822 175.479 177.300 0.002 0.000 1.090 45 P CA -0.100 62.994 63.100 -0.010 0.000 0.944 45 P CB -0.729 30.965 31.700 -0.010 0.000 0.881 46 P HA -0.009 4.415 4.420 0.008 0.000 0.203 46 P C 0.577 177.894 177.300 0.028 0.000 1.089 46 P CA -0.083 63.028 63.100 0.018 0.000 0.726 46 P CB 1.130 32.845 31.700 0.025 0.000 0.805 47 K N -2.659 117.774 120.400 0.055 0.000 2.432 47 K HA -0.079 4.335 4.320 0.024 -0.079 0.196 47 K C 0.860 177.506 176.600 0.076 0.000 1.038 47 K CA 0.534 56.858 56.287 0.063 0.000 0.986 47 K CB -0.673 31.892 32.500 0.109 0.000 0.782 47 K HN 0.358 8.648 8.250 0.067 0.000 0.485 48 L N -2.247 119.036 121.223 0.100 0.000 2.777 48 L HA 0.137 4.545 4.340 0.113 0.000 0.244 48 L C 1.333 178.226 176.870 0.039 0.000 1.235 48 L CA -0.277 54.620 54.840 0.095 0.000 1.062 48 L CB -2.064 40.057 42.059 0.103 0.000 1.340 48 L HN -0.293 7.941 8.230 0.095 0.053 0.439 49 E N 1.312 121.524 120.200 0.019 0.000 2.267 49 E HA -0.278 4.075 4.350 0.005 0.000 0.197 49 E C -0.016 176.585 176.600 0.001 0.000 0.998 49 E CA 2.227 58.630 56.400 0.005 0.000 0.830 49 E CB -0.540 29.158 29.700 -0.003 0.000 0.751 49 E HN 0.098 8.336 8.360 0.019 0.133 0.491 50 D N -2.630 117.770 120.400 -0.001 0.000 3.279 50 D HA 0.099 4.740 4.640 0.002 0.000 0.336 50 D C -1.838 174.460 176.300 -0.005 0.000 1.512 50 D CA 0.173 54.171 54.000 -0.004 0.000 0.754 50 D CB 0.437 41.228 40.800 -0.015 0.000 1.278 50 D HN -0.565 7.760 8.370 -0.001 0.044 0.553 51 K N -1.020 119.392 120.400 0.020 0.000 3.278 51 K HA 0.296 4.628 4.320 0.020 0.000 0.200 51 K C -0.485 176.175 176.600 0.101 0.000 1.107 51 K CA -0.812 55.501 56.287 0.043 0.000 0.923 51 K CB -0.092 32.417 32.500 0.015 0.000 0.787 51 K HN -0.695 7.477 8.250 0.034 0.098 0.481 52 S N 1.229 116.968 115.700 0.066 0.000 2.622 52 S HA -0.156 4.474 4.470 0.060 -0.124 0.251 52 S C -0.339 174.316 174.600 0.091 0.000 1.402 52 S CA 0.277 58.516 58.200 0.065 0.000 0.972 52 S CB 0.214 63.437 63.200 0.039 0.000 0.913 52 S HN -0.264 8.072 8.310 0.043 0.000 0.573 53 P HA -0.024 4.517 4.420 0.127 -0.046 0.311 53 P C -1.915 175.436 177.300 0.084 0.000 1.543 53 P CA 1.077 64.234 63.100 0.096 0.000 0.766 53 P CB -1.149 30.598 31.700 0.078 0.000 1.711 54 D N -0.836 119.616 120.400 0.087 0.000 2.735 54 D HA -0.045 4.631 4.640 0.059 0.000 0.267 54 D C 0.558 176.910 176.300 0.086 0.000 1.081 54 D CA 0.637 54.679 54.000 0.070 0.000 0.980 54 D CB 2.075 42.907 40.800 0.053 0.000 1.129 54 D HN 0.350 8.627 8.370 0.097 0.151 0.459 55 S N 1.016 116.782 115.700 0.110 0.000 2.625 55 S HA 0.197 4.728 4.470 0.102 0.000 0.258 55 S C -1.065 173.652 174.600 0.194 0.000 1.256 55 S CA -1.110 57.173 58.200 0.137 0.000 0.983 55 S CB -0.347 62.931 63.200 0.129 0.000 1.032 55 S HN -0.633 7.742 8.310 0.108 0.000 0.572 56 P HA -0.161 4.332 4.420 0.121 0.000 0.240 56 P C 0.545 177.951 177.300 0.177 0.000 1.186 56 P CA 1.038 64.255 63.100 0.194 0.000 0.755 56 P CB -0.549 31.278 31.700 0.212 0.000 0.870 57 E N 0.197 120.585 120.200 0.313 0.000 2.055 57 E HA -0.530 3.901 4.350 0.135 0.000 0.209 57 E C 1.794 178.478 176.600 0.141 0.000 1.036 57 E CA 3.764 60.309 56.400 0.241 0.000 0.849 57 E CB -0.473 29.407 29.700 0.300 0.000 0.767 57 E HN 0.080 8.490 8.360 0.365 0.169 0.461 58 M N -2.034 117.670 119.600 0.173 0.000 2.108 58 M HA -0.364 4.347 4.480 0.385 0.000 0.261 58 M C 2.434 178.739 176.300 0.009 0.000 1.066 58 M CA 3.964 59.368 55.300 0.174 0.000 1.107 58 M CB -0.379 32.296 32.600 0.125 0.000 1.356 58 M HN -0.374 8.016 8.290 0.167 0.000 0.406 59 K N -1.454 118.946 120.400 -0.001 0.000 2.057 59 K HA -0.334 3.944 4.320 -0.070 0.000 0.207 59 K C 2.850 179.406 176.600 -0.074 0.000 1.049 59 K CA 2.968 59.228 56.287 -0.045 0.000 0.931 59 K CB -0.769 31.722 32.500 -0.015 0.000 0.714 59 K HN -0.340 7.850 8.250 0.039 0.083 0.440 60 D N -1.386 118.938 120.400 -0.125 0.000 2.194 60 D HA -0.129 4.391 4.640 -0.200 0.000 0.204 60 D C 1.926 178.073 176.300 -0.254 0.000 0.964 60 D CA 2.097 55.944 54.000 -0.255 0.000 0.846 60 D CB 0.061 40.539 40.800 -0.537 0.000 0.962 60 D HN 0.423 8.532 8.370 -0.111 0.195 0.490 61 F N 2.365 122.202 119.950 -0.188 0.000 2.025 61 F HA -0.158 4.284 4.527 -0.141 0.000 0.291 61 F C 1.099 176.938 175.800 0.065 0.000 1.150 61 F CA 1.731 59.676 58.000 -0.090 0.000 1.166 61 F CB -0.492 38.484 39.000 -0.040 0.000 0.995 61 F HN 0.411 8.536 8.300 0.046 0.203 0.474 62 R N -1.499 118.362 120.500 -1.066 0.000 2.153 62 R HA -0.512 3.115 4.340 -1.190 0.000 0.252 62 R C 2.514 178.768 176.300 -0.077 0.000 1.158 62 R CA 3.756 59.396 56.100 -0.767 0.000 0.975 62 R CB -0.456 29.547 30.300 -0.496 0.000 0.871 62 R HN 0.318 7.964 8.270 -0.881 0.096 0.450 63 H N -1.537 117.384 119.070 -0.249 0.000 2.287 63 H HA -0.022 4.375 4.556 -0.265 0.000 0.309 63 H C 1.969 177.112 175.328 -0.308 0.000 1.059 63 H CA 2.426 58.320 56.048 -0.257 0.000 1.357 63 H CB -0.034 29.592 29.762 -0.227 0.000 1.409 63 H HN -0.619 7.592 8.280 -0.096 0.012 0.515 64 G N -1.057 107.447 108.800 -0.495 0.000 2.606 64 G HA2 -0.485 2.928 3.960 -0.911 0.000 0.223 64 G HA3 -0.485 2.701 3.960 -1.433 -0.086 0.223 64 G C 1.171 175.837 174.900 -0.390 0.000 1.106 64 G CA 2.432 47.025 45.100 -0.845 0.000 0.745 64 G HN 0.457 8.403 8.290 -0.375 0.118 0.597 65 F N 0.015 119.822 119.950 -0.238 0.000 2.219 65 F HA -0.082 4.433 4.527 -0.020 0.000 0.294 65 F C 0.445 176.186 175.800 -0.099 0.000 1.086 65 F CA 1.937 59.903 58.000 -0.055 0.000 1.330 65 F CB 0.206 39.293 39.000 0.145 0.000 1.047 65 F HN 0.441 8.799 8.300 0.137 0.024 0.495 66 D N 1.174 120.787 120.400 -1.312 0.000 2.123 66 D HA -0.315 3.505 4.640 -1.367 0.000 0.196 66 D C 2.227 178.191 176.300 -0.560 0.000 0.992 66 D CA 3.324 56.678 54.000 -1.076 0.000 0.833 66 D CB -0.378 40.050 40.800 -0.620 0.000 0.954 66 D HN -0.618 7.126 8.370 -0.911 0.079 0.455 67 I N -0.317 119.922 120.570 -0.551 0.000 2.058 67 I HA -0.608 3.345 4.170 -0.361 0.000 0.235 67 I C 1.902 177.870 176.117 -0.248 0.000 1.053 67 I CA 3.880 64.923 61.300 -0.428 0.000 1.313 67 I CB -0.084 37.591 38.000 -0.542 0.000 1.039 67 I HN 0.437 8.126 8.210 -0.659 0.125 0.396 68 L N -1.276 119.835 121.223 -0.187 0.000 1.978 68 L HA -0.436 3.876 4.340 -0.048 0.000 0.218 68 L C 2.064 178.883 176.870 -0.084 0.000 1.075 68 L CA 4.093 58.889 54.840 -0.073 0.000 0.767 68 L CB -0.650 41.420 42.059 0.018 0.000 0.890 68 L HN -0.517 7.581 8.230 -0.219 0.000 0.434 69 V N -4.228 115.608 119.914 -0.131 0.000 2.867 69 V HA -0.414 3.683 4.120 -0.038 0.000 0.260 69 V C 2.249 178.264 176.094 -0.132 0.000 1.099 69 V CA 3.653 65.885 62.300 -0.113 0.000 1.122 69 V CB -1.126 30.597 31.823 -0.167 0.000 0.708 69 V HN 0.756 8.725 8.190 -0.182 0.112 0.490 70 G N -1.273 107.426 108.800 -0.169 0.000 2.459 70 G HA2 -0.094 3.796 3.960 -0.116 0.000 0.213 70 G HA3 -0.094 3.812 3.960 -0.148 -0.036 0.213 70 G C 1.056 175.907 174.900 -0.082 0.000 1.155 70 G CA 1.240 46.262 45.100 -0.130 0.000 0.811 70 G HN 0.090 8.045 8.290 -0.207 0.210 0.534 71 Q N 2.291 122.046 119.800 -0.076 0.000 2.123 71 Q HA -0.219 4.096 4.340 -0.041 0.000 0.196 71 Q C 2.436 178.418 176.000 -0.030 0.000 0.958 71 Q CA 2.378 58.153 55.803 -0.046 0.000 0.841 71 Q CB 0.199 28.913 28.738 -0.040 0.000 0.915 71 Q HN 0.069 8.082 8.270 -0.095 0.200 0.455 72 I N -0.042 120.511 120.570 -0.028 0.000 2.145 72 I HA -0.606 3.560 4.170 -0.006 0.000 0.244 72 I C 1.336 177.445 176.117 -0.013 0.000 1.075 72 I CA 5.012 66.304 61.300 -0.012 0.000 1.332 72 I CB -0.046 37.952 38.000 -0.004 0.000 1.033 72 I HN 0.798 8.870 8.210 -0.037 0.116 0.410 73 D N -1.804 118.583 120.400 -0.021 0.000 2.144 73 D HA -0.297 4.337 4.640 -0.010 0.000 0.200 73 D C 1.711 178.001 176.300 -0.017 0.000 0.978 73 D CA 3.180 57.169 54.000 -0.017 0.000 0.833 73 D CB -0.141 40.645 40.800 -0.024 0.000 0.961 73 D HN -0.621 7.729 8.370 -0.032 0.001 0.470 74 D N -0.888 119.499 120.400 -0.022 0.000 2.310 74 D HA -0.165 4.465 4.640 -0.017 0.000 0.212 74 D C 1.372 177.665 176.300 -0.012 0.000 0.965 74 D CA 2.355 56.344 54.000 -0.018 0.000 0.879 74 D CB 0.160 40.946 40.800 -0.022 0.000 0.921 74 D HN -0.658 7.603 8.370 -0.029 0.092 0.510 75 A N -0.745 122.069 122.820 -0.011 0.000 1.843 75 A HA -0.221 4.095 4.320 -0.006 0.000 0.213 75 A C 1.160 178.741 177.584 -0.004 0.000 1.202 75 A CA 3.045 55.078 52.037 -0.006 0.000 0.607 75 A CB -0.092 18.905 19.000 -0.004 0.000 0.847 75 A HN 0.016 7.897 8.150 -0.013 0.261 0.445 76 L N -0.803 120.418 121.223 -0.003 0.000 1.989 76 L HA -0.453 3.887 4.340 -0.000 0.000 0.211 76 L C 1.495 178.363 176.870 -0.002 0.000 1.071 76 L CA 3.616 58.456 54.840 -0.001 0.000 0.749 76 L CB 0.063 42.122 42.059 -0.000 0.000 0.890 76 L HN -0.415 7.813 8.230 -0.004 0.000 0.431 77 K N -1.944 118.453 120.400 -0.004 0.000 2.173 77 K HA -0.403 3.915 4.320 -0.003 0.000 0.207 77 K C 2.323 178.920 176.600 -0.004 0.000 1.046 77 K CA 2.761 59.045 56.287 -0.005 0.000 0.929 77 K CB -1.127 31.369 32.500 -0.007 0.000 0.720 77 K HN -0.297 7.949 8.250 -0.006 0.000 0.453 78 L N 0.109 121.330 121.223 -0.004 0.000 2.005 78 L HA -0.166 4.172 4.340 -0.004 0.000 0.207 78 L C 1.156 178.025 176.870 -0.002 0.000 1.072 78 L CA 2.357 57.194 54.840 -0.004 0.000 0.744 78 L CB -0.860 41.197 42.059 -0.004 0.000 0.895 78 L HN -0.389 7.686 8.230 -0.005 0.151 0.433 79 A N -4.105 118.714 122.820 -0.001 0.000 2.168 79 A HA -0.143 4.396 4.320 -0.000 -0.220 0.215 79 A C 1.620 179.204 177.584 -0.000 0.000 1.152 79 A CA 1.835 53.871 52.037 -0.001 0.000 0.716 79 A CB -0.436 18.564 19.000 0.000 0.000 0.794 79 A HN -0.112 7.967 8.150 -0.002 0.071 0.465 80 N N -1.813 116.886 118.700 -0.001 0.000 2.207 80 N HA -0.140 4.600 4.740 -0.000 0.000 0.182 80 N C 0.426 175.935 175.510 -0.001 0.000 1.020 80 N CA 2.024 55.074 53.050 -0.001 0.000 0.858 80 N CB 1.152 39.639 38.487 -0.001 0.000 0.991 80 N HN 0.160 8.349 8.380 -0.001 0.190 0.427 81 E N -0.648 119.551 120.200 -0.001 0.000 4.052 81 E HA 0.226 4.576 4.350 -0.001 0.000 0.219 81 E C -1.819 174.780 176.600 -0.002 0.000 1.166 81 E CA -0.926 55.474 56.400 -0.001 0.000 1.338 81 E CB 0.656 30.355 29.700 -0.002 0.000 1.212 81 E HN -0.634 7.725 8.360 -0.002 0.000 0.432 82 G N -0.081 108.718 108.800 -0.001 0.000 2.667 82 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.244 82 G HA3 -0.135 3.855 3.960 -0.002 -0.030 0.244 82 G C -1.818 173.081 174.900 -0.001 0.000 3.242 82 G CA -0.150 44.949 45.100 -0.001 0.000 0.634 82 G HN -0.536 7.753 8.290 -0.001 0.000 0.410 83 K N 4.969 125.368 120.400 -0.000 0.000 2.563 83 K HA -0.292 4.028 4.320 0.000 0.000 0.266 83 K C 0.780 177.381 176.600 0.000 0.000 1.009 83 K CA 0.977 57.264 56.287 -0.000 0.000 1.093 83 K CB 0.437 32.937 32.500 0.000 0.000 0.781 83 K HN 0.066 8.315 8.250 -0.000 0.000 0.466 84 V N 5.883 125.798 119.914 0.000 0.000 2.277 84 V HA -0.569 3.551 4.120 0.001 0.000 0.253 84 V C 1.755 177.850 176.094 0.001 0.000 1.067 84 V CA 5.475 67.775 62.300 0.001 0.000 1.047 84 V CB -0.179 31.644 31.823 0.001 0.000 0.649 84 V HN 0.734 8.924 8.190 0.001 0.000 0.447 85 K N -1.521 118.879 120.400 0.001 0.000 2.144 85 K HA -0.376 3.944 4.320 0.001 0.000 0.209 85 K C 2.540 179.141 176.600 0.000 0.000 1.047 85 K CA 3.542 59.829 56.287 0.001 0.000 0.927 85 K CB -0.617 31.883 32.500 0.001 0.000 0.716 85 K HN 0.394 8.639 8.250 0.001 0.005 0.454 86 E N -2.250 117.950 120.200 0.000 0.000 2.216 86 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 86 E C 1.910 178.510 176.600 -0.001 0.000 0.988 86 E CA 2.083 58.483 56.400 -0.000 0.000 0.834 86 E CB -0.122 29.578 29.700 -0.001 0.000 0.772 86 E HN 0.140 8.369 8.360 0.000 0.132 0.479 87 A N 0.670 123.490 122.820 -0.000 0.000 1.861 87 A HA -0.189 4.130 4.320 -0.001 0.000 0.212 87 A C 1.623 179.207 177.584 0.000 0.000 1.199 87 A CA 3.053 55.090 52.037 -0.000 0.000 0.613 87 A CB -0.432 18.568 19.000 -0.000 0.000 0.846 87 A HN 0.204 8.183 8.150 -0.000 0.171 0.446 88 Q N -0.667 119.133 119.800 0.001 0.000 2.152 88 Q HA -0.381 3.960 4.340 0.002 0.000 0.206 88 Q C 1.909 177.910 176.000 0.001 0.000 0.985 88 Q CA 2.835 58.639 55.803 0.002 0.000 0.863 88 Q CB -0.810 27.928 28.738 0.002 0.000 0.904 88 Q HN 0.824 8.958 8.270 0.001 0.137 0.422 89 A N -1.829 120.991 122.820 0.001 0.000 1.929 89 A HA -0.143 4.178 4.320 0.001 0.000 0.216 89 A C 1.591 179.175 177.584 0.001 0.000 1.176 89 A CA 2.330 54.367 52.037 0.001 0.000 0.628 89 A CB -0.890 18.111 19.000 0.001 0.000 0.816 89 A HN -0.535 7.601 8.150 0.001 0.014 0.444 90 A N -2.167 120.653 122.820 -0.000 0.000 2.121 90 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 90 A C 1.366 178.950 177.584 -0.001 0.000 1.154 90 A CA 2.214 54.250 52.037 -0.001 0.000 0.679 90 A CB -0.743 18.256 19.000 -0.002 0.000 0.795 90 A HN -0.390 7.557 8.150 -0.000 0.203 0.458 91 A N -2.553 120.267 122.820 0.001 0.000 1.929 91 A HA -0.284 4.037 4.320 0.002 0.000 0.216 91 A C 1.621 179.207 177.584 0.003 0.000 1.176 91 A CA 2.580 54.619 52.037 0.002 0.000 0.628 91 A CB -0.266 18.735 19.000 0.003 0.000 0.816 91 A HN 0.282 8.175 8.150 0.001 0.258 0.444 92 E N -1.217 118.985 120.200 0.003 0.000 2.047 92 E HA -0.354 3.999 4.350 0.004 0.000 0.191 92 E C 2.552 179.154 176.600 0.004 0.000 0.987 92 E CA 3.082 59.485 56.400 0.004 0.000 0.799 92 E CB -0.514 29.188 29.700 0.003 0.000 0.752 92 E HN -0.597 7.661 8.360 0.002 0.103 0.449 93 Q N -2.652 117.150 119.800 0.003 0.000 2.389 93 Q HA -0.288 4.054 4.340 0.005 0.000 0.213 93 Q C 2.282 178.285 176.000 0.005 0.000 0.989 93 Q CA 2.649 58.454 55.803 0.004 0.000 0.891 93 Q CB -0.370 28.369 28.738 0.001 0.000 0.923 93 Q HN -0.575 7.697 8.270 0.002 0.000 0.455 94 L N -2.119 119.107 121.223 0.005 0.000 2.102 94 L HA -0.158 4.184 4.340 0.005 0.000 0.202 94 L C 1.926 178.804 176.870 0.013 0.000 1.076 94 L CA 2.688 57.532 54.840 0.007 0.000 0.761 94 L CB -1.009 41.054 42.059 0.005 0.000 0.921 94 L HN -0.741 7.299 8.230 0.004 0.193 0.444 95 K N -0.672 119.735 120.400 0.011 0.000 2.107 95 K HA -0.394 3.933 4.320 0.012 0.000 0.211 95 K C 2.901 179.508 176.600 0.012 0.000 1.049 95 K CA 3.289 59.583 56.287 0.011 0.000 0.927 95 K CB -0.742 31.762 32.500 0.007 0.000 0.714 95 K HN -0.480 7.700 8.250 0.008 0.076 0.452 96 T N 0.789 115.350 114.554 0.012 0.000 2.770 96 T HA -0.254 4.103 4.350 0.012 0.000 0.263 96 T C 1.772 176.485 174.700 0.022 0.000 1.039 96 T CA 3.918 66.027 62.100 0.014 0.000 1.142 96 T CB -0.163 68.712 68.868 0.012 0.000 0.868 96 T HN -0.475 7.766 8.240 0.010 0.006 0.435 97 T N 4.602 119.170 114.554 0.023 0.000 2.635 97 T HA -0.422 3.946 4.350 0.031 0.000 0.267 97 T C 1.966 176.701 174.700 0.057 0.000 1.040 97 T CA 4.852 66.970 62.100 0.030 0.000 1.156 97 T CB -0.094 68.782 68.868 0.014 0.000 0.863 97 T HN -0.677 7.504 8.240 0.017 0.068 0.430 98 I N -1.802 118.805 120.570 0.062 0.000 2.493 98 I HA -0.331 3.961 4.170 0.204 0.000 0.254 98 I C 0.971 177.118 176.117 0.050 0.000 1.160 98 I CA 3.176 64.541 61.300 0.109 0.000 1.445 98 I CB -0.335 37.720 38.000 0.092 0.000 1.086 98 I HN 0.542 8.671 8.210 0.043 0.106 0.433 99 R N 0.532 121.046 120.500 0.024 0.000 2.148 99 R HA -0.267 4.053 4.340 -0.033 0.000 0.227 99 R C 1.718 178.028 176.300 0.017 0.000 1.103 99 R CA 2.080 58.179 56.100 -0.001 0.000 0.983 99 R CB -1.136 29.166 30.300 0.003 0.000 0.874 99 R HN -0.166 7.977 8.270 0.028 0.143 0.451 100 A N -0.616 122.237 122.820 0.054 0.000 1.929 100 A HA -0.164 4.193 4.320 0.061 0.000 0.216 100 A C 1.881 179.545 177.584 0.132 0.000 1.176 100 A CA 2.757 54.841 52.037 0.079 0.000 0.628 100 A CB -0.896 18.152 19.000 0.079 0.000 0.816 100 A HN -0.329 7.708 8.150 0.059 0.148 0.444 101 Y N -0.148 120.164 120.300 0.021 0.000 2.243 101 Y HA -0.319 4.248 4.550 0.028 0.000 0.293 101 Y C 1.424 177.358 175.900 0.056 0.000 1.124 101 Y CA 1.292 59.404 58.100 0.021 0.000 1.159 101 Y CB -0.116 38.331 38.460 -0.022 0.000 1.008 101 Y HN -0.673 7.623 8.280 0.198 0.102 0.527 102 N N -1.104 117.339 118.700 -0.428 0.000 2.120 102 N HA -0.407 3.860 4.740 -0.787 0.000 0.188 102 N C 2.321 177.727 175.510 -0.174 0.000 1.024 102 N CA 3.196 55.969 53.050 -0.461 0.000 0.852 102 N CB 0.165 38.493 38.487 -0.266 0.000 1.003 102 N HN 0.835 8.954 8.380 -0.190 0.147 0.424 103 Q N -1.030 118.732 119.800 -0.064 0.000 2.096 103 Q HA -0.222 4.108 4.340 -0.017 0.000 0.197 103 Q C 1.184 177.214 176.000 0.050 0.000 0.964 103 Q CA 2.307 58.107 55.803 -0.005 0.000 0.838 103 Q CB 0.101 28.844 28.738 0.009 0.000 0.906 103 Q HN 0.056 8.163 8.270 -0.052 0.132 0.444 104 K N -1.924 118.536 120.400 0.100 0.000 2.059 104 K HA -0.289 4.113 4.320 0.136 0.000 0.212 104 K C 1.245 178.005 176.600 0.266 0.000 1.050 104 K CA 2.588 58.984 56.287 0.182 0.000 0.927 104 K CB -0.158 32.486 32.500 0.241 0.000 0.714 104 K HN -0.266 7.915 8.250 0.084 0.119 0.447 105 Y N -3.274 117.048 120.300 0.036 0.000 2.509 105 Y HA 0.084 4.669 4.550 0.058 0.000 0.270 105 Y C 0.564 176.456 175.900 -0.014 0.000 1.103 105 Y CA -0.185 57.938 58.100 0.038 0.000 1.278 105 Y CB 1.103 39.619 38.460 0.094 0.000 1.087 105 Y HN -0.634 7.804 8.280 0.267 0.002 0.542 106 G N 0.000 108.837 108.800 0.062 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 4.000 3.960 -0.021 -0.053 0.244 106 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 106 G HN 0.000 8.131 8.290 0.059 0.194 0.925