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 2k8e_1_A DATA FIRST_RESID 14 DATA SEQUENCE GVIMAGWFEL SKSSDNQFRF VLKAGNGETI LTSELYTSKT SAEKGIASVR DATA SEQUENCE SNSPQEERYE KKTASNGKFY FNLKAANHQI IGSSQMYATA QSRETGIASV DATA SEQUENCE KANGTSQTVK DNTGSN 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 14 G C 0.000 174.910 174.900 0.017 0.000 0.946 14 G CA 0.000 45.108 45.100 0.013 0.000 0.502 15 V N -1.185 118.741 119.914 0.021 0.000 2.837 15 V HA 0.387 4.521 4.120 0.023 0.000 0.310 15 V C 0.120 176.234 176.094 0.033 0.000 1.059 15 V CA -0.901 61.415 62.300 0.026 0.000 1.004 15 V CB 1.513 33.353 31.823 0.029 0.000 1.045 15 V HN 0.021 8.224 8.190 0.022 0.000 0.465 16 I N 0.563 121.154 120.570 0.035 0.000 2.587 16 I HA 0.108 4.303 4.170 0.042 0.000 0.284 16 I C -0.006 176.146 176.117 0.058 0.000 1.134 16 I CA -0.249 61.077 61.300 0.043 0.000 1.410 16 I CB 0.151 38.173 38.000 0.037 0.000 1.392 16 I HN -0.292 7.937 8.210 0.032 0.000 0.545 17 M N 5.076 124.719 119.600 0.072 0.000 2.274 17 M HA 0.313 4.854 4.480 0.101 0.000 0.344 17 M C -1.008 175.356 176.300 0.108 0.000 1.161 17 M CA -0.654 54.707 55.300 0.102 0.000 1.126 17 M CB 0.104 32.777 32.600 0.123 0.000 1.522 17 M HN 0.021 8.350 8.290 0.066 0.000 0.461 18 A N 3.566 126.456 122.820 0.116 0.000 2.646 18 A HA 0.284 4.649 4.320 0.076 0.000 0.312 18 A C -0.443 177.186 177.584 0.074 0.000 1.245 18 A CA -0.502 51.585 52.037 0.084 0.000 0.755 18 A CB 0.654 19.690 19.000 0.061 0.000 1.132 18 A HN 0.316 8.545 8.150 0.131 0.000 0.458 19 G N 3.328 112.178 108.800 0.082 0.000 2.692 19 G HA2 -0.302 3.562 3.960 -0.160 0.000 0.248 19 G HA3 -0.302 3.738 3.960 -0.227 -0.216 0.248 19 G C -1.793 173.221 174.900 0.190 0.000 1.340 19 G CA -0.016 45.054 45.100 -0.050 0.000 0.896 19 G HN -0.046 8.318 8.290 0.123 0.000 0.570 20 W N -6.502 114.749 121.300 -0.081 0.000 3.275 20 W HA 0.721 5.432 4.660 0.084 0.000 0.306 20 W C -2.484 173.975 176.519 -0.100 0.000 1.259 20 W CA -1.946 55.394 57.345 -0.008 0.000 1.194 20 W CB 1.651 31.145 29.460 0.056 0.000 1.375 20 W HN -0.101 7.696 8.180 -0.638 0.000 0.564 21 F N -0.434 119.689 119.950 0.288 0.000 2.379 21 F HA 0.737 5.615 4.527 0.218 -0.221 0.332 21 F C 0.320 176.318 175.800 0.331 0.000 1.096 21 F CA -1.520 56.632 58.000 0.253 0.000 1.105 21 F CB 2.381 41.482 39.000 0.168 0.000 1.189 21 F HN 0.301 9.018 8.300 0.695 0.000 0.515 22 E N 0.769 121.255 120.200 0.476 0.000 2.279 22 E HA 0.391 5.118 4.350 0.343 -0.171 0.252 22 E C -1.449 175.362 176.600 0.353 0.000 0.894 22 E CA -1.229 55.394 56.400 0.373 0.000 0.785 22 E CB 2.926 32.822 29.700 0.328 0.000 1.237 22 E HN 0.462 9.096 8.360 0.456 0.000 0.418 23 L N 8.118 129.532 121.223 0.318 0.000 2.295 23 L HA 0.171 4.883 4.340 0.414 -0.124 0.288 23 L C -2.228 174.795 176.870 0.255 0.000 1.079 23 L CA -0.474 54.562 54.840 0.327 0.000 0.830 23 L CB 0.597 42.822 42.059 0.278 0.000 1.200 23 L HN 0.127 8.522 8.230 0.274 0.000 0.438 24 S N 5.601 121.437 115.700 0.227 0.000 2.513 24 S HA 0.426 5.063 4.470 0.138 -0.083 0.299 24 S C -2.159 172.493 174.600 0.088 0.000 1.087 24 S CA -2.107 56.178 58.200 0.142 0.000 1.012 24 S CB 2.002 65.262 63.200 0.100 0.000 1.044 24 S HN 0.254 8.711 8.310 0.246 0.000 0.485 25 K N 6.217 126.604 120.400 -0.022 0.000 2.172 25 K HA 0.427 4.736 4.320 -0.255 -0.142 0.276 25 K C -0.352 176.156 176.600 -0.154 0.000 1.013 25 K CA -0.951 55.193 56.287 -0.239 0.000 0.913 25 K CB 1.081 33.235 32.500 -0.578 0.000 1.055 25 K HN 0.264 8.519 8.250 0.008 0.000 0.461 26 S N 3.066 118.670 115.700 -0.160 0.000 2.640 26 S HA 0.084 4.511 4.470 -0.071 0.000 0.262 26 S C 1.341 175.881 174.600 -0.100 0.000 1.232 26 S CA -0.690 57.449 58.200 -0.102 0.000 0.988 26 S CB 0.145 63.290 63.200 -0.093 0.000 1.034 26 S HN 0.303 8.434 8.310 -0.204 0.056 0.569 27 S N 0.407 116.065 115.700 -0.070 0.000 2.419 27 S HA -0.200 4.238 4.470 -0.054 0.000 0.233 27 S C -0.052 174.509 174.600 -0.064 0.000 1.016 27 S CA 2.859 61.024 58.200 -0.058 0.000 0.974 27 S CB -0.009 63.165 63.200 -0.043 0.000 0.786 27 S HN 0.373 8.646 8.310 -0.062 0.000 0.492 28 D N -1.414 118.941 120.400 -0.075 0.000 2.358 28 D HA 0.049 4.656 4.640 -0.054 0.000 0.224 28 D C -1.028 175.211 176.300 -0.102 0.000 1.123 28 D CA -1.001 52.958 54.000 -0.070 0.000 0.833 28 D CB -0.297 40.469 40.800 -0.057 0.000 0.946 28 D HN -0.246 8.044 8.370 -0.079 0.032 0.505 29 N N -3.355 115.251 118.700 -0.156 0.000 2.753 29 N HA -0.412 4.210 4.740 -0.312 -0.069 0.251 29 N C -1.716 173.507 175.510 -0.479 0.000 1.097 29 N CA 1.333 54.214 53.050 -0.281 0.000 0.786 29 N CB -1.816 36.566 38.487 -0.177 0.000 1.137 29 N HN -0.234 7.860 8.380 -0.137 0.205 0.566 30 Q N -3.592 116.027 119.800 -0.302 0.000 2.288 30 Q HA 0.056 4.440 4.340 -0.115 -0.113 0.258 30 Q C 0.294 176.163 176.000 -0.219 0.000 0.957 30 Q CA -0.654 55.031 55.803 -0.197 0.000 0.919 30 Q CB 0.176 28.866 28.738 -0.081 0.000 1.185 30 Q HN -0.545 7.548 8.270 -0.209 0.052 0.408 31 F N 5.356 125.378 119.950 0.121 0.000 2.424 31 F HA 0.050 4.788 4.527 0.141 -0.126 0.356 31 F C -0.550 175.395 175.800 0.241 0.000 1.110 31 F CA 0.570 58.677 58.000 0.179 0.000 1.161 31 F CB 0.503 39.626 39.000 0.205 0.000 1.115 31 F HN 0.803 9.305 8.300 0.336 0.000 0.507 32 R N 5.314 126.002 120.500 0.313 0.000 2.510 32 R HA 0.573 5.020 4.340 0.178 0.000 0.287 32 R C -2.123 174.307 176.300 0.217 0.000 1.084 32 R CA -0.960 55.239 56.100 0.165 0.000 0.934 32 R CB 3.843 34.134 30.300 -0.016 0.000 1.201 32 R HN 0.543 8.982 8.270 0.282 0.000 0.431 33 F N 4.686 124.784 119.950 0.246 0.000 2.404 33 F HA 0.949 5.861 4.527 0.223 -0.252 0.339 33 F C -1.785 174.146 175.800 0.219 0.000 1.105 33 F CA -3.344 54.804 58.000 0.247 0.000 1.087 33 F CB 1.630 40.802 39.000 0.287 0.000 1.143 33 F HN 0.300 8.538 8.300 -0.102 0.000 0.491 34 V N -1.784 118.298 119.914 0.281 0.000 2.435 34 V HA 0.435 4.692 4.120 0.049 -0.107 0.290 34 V C -1.542 174.641 176.094 0.149 0.000 1.030 34 V CA -2.099 60.283 62.300 0.136 0.000 0.881 34 V CB 1.409 33.266 31.823 0.056 0.000 0.983 34 V HN 0.255 8.644 8.190 0.331 0.000 0.445 35 L N 7.885 129.121 121.223 0.022 0.000 2.265 35 L HA 0.456 4.607 4.340 -0.534 -0.131 0.288 35 L C -1.460 175.217 176.870 -0.321 0.000 1.058 35 L CA -0.920 53.736 54.840 -0.307 0.000 0.809 35 L CB 1.233 43.093 42.059 -0.332 0.000 1.179 35 L HN 0.346 8.505 8.230 0.052 0.103 0.429 36 K N 5.826 125.906 120.400 -0.534 0.000 2.259 36 K HA 0.572 4.816 4.320 -0.408 -0.169 0.249 36 K C -0.947 175.217 176.600 -0.726 0.000 0.942 36 K CA -2.064 53.836 56.287 -0.646 0.000 0.816 36 K CB 3.723 35.664 32.500 -0.932 0.000 1.155 36 K HN 0.617 8.476 8.250 -0.652 0.000 0.428 37 A N 1.951 124.456 122.820 -0.526 0.000 2.301 37 A HA 0.370 4.679 4.320 -0.320 -0.181 0.287 37 A C 1.457 178.787 177.584 -0.424 0.000 1.274 37 A CA -1.487 50.328 52.037 -0.370 0.000 0.865 37 A CB 1.030 19.915 19.000 -0.191 0.000 1.324 37 A HN 0.325 8.105 8.150 -0.419 0.119 0.508 38 G N -2.505 106.201 108.800 -0.157 0.000 2.450 38 G HA2 -0.317 3.722 3.960 0.131 0.000 0.220 38 G HA3 -0.317 3.669 3.960 0.043 0.000 0.220 38 G C 0.496 175.447 174.900 0.084 0.000 1.130 38 G CA 2.394 47.505 45.100 0.018 0.000 0.760 38 G HN 0.828 9.050 8.290 -0.113 0.000 0.557 39 N N -0.576 118.125 118.700 0.000 0.000 2.383 39 N HA 0.040 4.846 4.740 0.110 0.000 0.192 39 N C 0.502 176.044 175.510 0.053 0.000 1.141 39 N CA -0.654 52.427 53.050 0.052 0.000 0.851 39 N CB -0.140 38.359 38.487 0.019 0.000 0.976 39 N HN -0.192 8.135 8.380 -0.055 0.020 0.465 40 G N -0.317 108.432 108.800 -0.085 0.000 2.159 40 G HA2 -0.294 3.364 3.960 -0.504 0.000 0.256 40 G HA3 -0.294 3.765 3.960 0.166 0.000 0.256 40 G C -1.220 173.587 174.900 -0.155 0.000 0.977 40 G CA 0.273 45.301 45.100 -0.119 0.000 0.652 40 G HN -0.242 7.696 8.290 -0.253 0.200 0.531 41 E N 0.872 120.981 120.200 -0.152 0.000 2.292 41 E HA -0.087 4.233 4.350 -0.049 0.000 0.265 41 E C -0.322 176.198 176.600 -0.132 0.000 1.093 41 E CA -0.314 56.030 56.400 -0.094 0.000 0.922 41 E CB 0.013 29.680 29.700 -0.054 0.000 1.001 41 E HN 0.074 8.274 8.360 -0.156 0.066 0.444 42 T N 7.546 122.043 114.554 -0.096 0.000 2.817 42 T HA -0.130 4.308 4.350 -0.155 -0.181 0.295 42 T C 0.241 174.918 174.700 -0.038 0.000 0.958 42 T CA 2.433 64.476 62.100 -0.095 0.000 1.157 42 T CB -0.112 68.717 68.868 -0.066 0.000 0.898 42 T HN 0.397 8.598 8.240 -0.064 0.000 0.536 43 I N 0.026 120.575 120.570 -0.034 0.000 4.139 43 I HA 0.460 4.724 4.170 0.156 0.000 0.320 43 I C -1.958 174.191 176.117 0.054 0.000 1.290 43 I CA -0.707 60.635 61.300 0.069 0.000 1.253 43 I CB 2.076 40.117 38.000 0.068 0.000 1.122 43 I HN 0.648 8.805 8.210 -0.088 0.000 0.421 44 L N -0.575 120.648 121.223 0.001 0.000 2.466 44 L HA 0.437 4.747 4.340 -0.050 0.000 0.258 44 L C -2.475 174.376 176.870 -0.031 0.000 0.973 44 L CA -0.078 54.768 54.840 0.010 0.000 0.826 44 L CB 4.458 46.604 42.059 0.144 0.000 1.372 44 L HN -0.735 7.475 8.230 -0.032 0.000 0.409 45 T N 6.363 120.869 114.554 -0.079 0.000 3.143 45 T HA 0.434 4.705 4.350 -0.130 0.000 0.312 45 T C -1.071 173.503 174.700 -0.210 0.000 0.986 45 T CA -0.749 61.268 62.100 -0.137 0.000 1.024 45 T CB 2.073 70.863 68.868 -0.131 0.000 1.030 45 T HN 0.537 8.728 8.240 -0.082 0.000 0.448 46 S N 7.191 122.651 115.700 -0.401 0.000 2.606 46 S HA -0.042 4.345 4.470 -0.272 -0.081 0.257 46 S C -0.252 174.125 174.600 -0.371 0.000 1.327 46 S CA 0.148 58.080 58.200 -0.446 0.000 0.984 46 S CB 0.645 63.315 63.200 -0.883 0.000 0.941 46 S HN 0.252 8.243 8.310 -0.531 0.000 0.576 47 E N -1.268 118.655 120.200 -0.460 0.000 2.385 47 E HA 0.044 4.202 4.350 -0.320 0.000 0.254 47 E C 0.322 176.523 176.600 -0.665 0.000 1.228 47 E CA -1.758 54.349 56.400 -0.487 0.000 0.956 47 E CB 0.933 30.388 29.700 -0.407 0.000 1.116 47 E HN -0.267 7.833 8.360 -0.433 0.000 0.507 48 L N 0.208 121.181 121.223 -0.418 0.000 2.385 48 L HA -0.187 4.034 4.340 -0.198 0.000 0.281 48 L C -0.605 176.107 176.870 -0.263 0.000 1.106 48 L CA 0.149 54.829 54.840 -0.268 0.000 0.856 48 L CB -0.865 41.109 42.059 -0.142 0.000 1.186 48 L HN 0.086 8.129 8.230 -0.312 0.000 0.453 49 Y N 5.275 125.642 120.300 0.112 0.000 2.330 49 Y HA 0.168 4.785 4.550 0.111 0.000 0.336 49 Y C 1.001 177.042 175.900 0.236 0.000 1.036 49 Y CA -0.973 57.223 58.100 0.160 0.000 1.125 49 Y CB 1.362 39.938 38.460 0.193 0.000 1.194 49 Y HN 0.212 8.536 8.280 0.074 0.000 0.469 50 T N 4.335 119.085 114.554 0.326 0.000 2.915 50 T HA -0.189 4.442 4.350 0.242 -0.136 0.269 50 T C -0.273 174.653 174.700 0.376 0.000 1.071 50 T CA 2.558 64.824 62.100 0.276 0.000 1.132 50 T CB 0.496 69.463 68.868 0.165 0.000 0.878 50 T HN 0.469 8.883 8.240 0.290 0.000 0.479 51 S N -1.073 114.798 115.700 0.285 0.000 2.548 51 S HA 0.132 4.586 4.470 -0.028 0.000 0.286 51 S C 0.386 174.838 174.600 -0.246 0.000 1.098 51 S CA -1.150 57.055 58.200 0.007 0.000 0.930 51 S CB 3.152 66.335 63.200 -0.028 0.000 1.070 51 S HN -0.564 7.883 8.310 0.288 0.036 0.480 52 K N 4.541 124.426 120.400 -0.858 0.000 2.211 52 K HA -0.199 3.822 4.320 -0.499 0.000 0.203 52 K C 0.899 177.309 176.600 -0.317 0.000 1.050 52 K CA 3.092 58.962 56.287 -0.695 0.000 0.945 52 K CB -0.957 31.062 32.500 -0.802 0.000 0.732 52 K HN 0.658 8.250 8.250 -1.096 0.000 0.451 53 T N -2.995 111.401 114.554 -0.263 0.000 2.759 53 T HA -0.212 4.270 4.350 -0.178 -0.239 0.269 53 T C 2.150 176.733 174.700 -0.195 0.000 1.042 53 T CA 3.450 65.439 62.100 -0.185 0.000 1.140 53 T CB -0.738 68.049 68.868 -0.134 0.000 0.864 53 T HN -0.015 8.031 8.240 -0.288 0.022 0.455 54 S N 2.372 117.944 115.700 -0.213 0.000 2.402 54 S HA -0.227 4.087 4.470 -0.259 0.000 0.229 54 S C 1.565 175.752 174.600 -0.687 0.000 1.021 54 S CA 2.664 60.655 58.200 -0.348 0.000 0.974 54 S CB -0.367 62.706 63.200 -0.211 0.000 0.800 54 S HN -0.629 7.472 8.310 -0.167 0.108 0.484 55 A N 1.656 124.191 122.820 -0.476 0.000 2.016 55 A HA -0.222 3.912 4.320 -0.309 0.000 0.217 55 A C 1.666 179.125 177.584 -0.208 0.000 1.162 55 A CA 2.560 54.481 52.037 -0.194 0.000 0.662 55 A CB -0.669 18.473 19.000 0.238 0.000 0.812 55 A HN -0.542 7.314 8.150 -0.283 0.125 0.450 56 E N -0.844 119.212 120.200 -0.239 0.000 2.047 56 E HA -0.331 3.837 4.350 -0.302 0.000 0.191 56 E C 2.746 179.200 176.600 -0.243 0.000 0.987 56 E CA 3.154 59.403 56.400 -0.251 0.000 0.799 56 E CB -0.135 29.450 29.700 -0.192 0.000 0.752 56 E HN -0.117 8.014 8.360 -0.227 0.092 0.449 57 K N -1.742 118.534 120.400 -0.207 0.000 2.288 57 K HA -0.132 4.106 4.320 -0.136 0.000 0.201 57 K C 2.482 179.005 176.600 -0.128 0.000 1.048 57 K CA 1.494 57.688 56.287 -0.155 0.000 0.956 57 K CB -0.738 31.686 32.500 -0.128 0.000 0.746 57 K HN -0.370 7.750 8.250 -0.217 0.000 0.461 58 G N -0.357 108.353 108.800 -0.150 0.000 2.433 58 G HA2 -0.239 3.794 3.960 0.121 0.000 0.216 58 G HA3 -0.239 3.882 3.960 0.268 0.000 0.216 58 G C 0.937 175.902 174.900 0.109 0.000 1.186 58 G CA 1.867 47.022 45.100 0.093 0.000 0.779 58 G HN -0.208 7.717 8.290 -0.251 0.214 0.543 59 I N 1.791 122.137 120.570 -0.372 0.000 2.439 59 I HA -0.434 3.495 4.170 -0.402 0.000 0.251 59 I C 1.028 176.958 176.117 -0.312 0.000 1.139 59 I CA 2.226 63.158 61.300 -0.614 0.000 1.438 59 I CB 0.056 37.336 38.000 -1.201 0.000 1.085 59 I HN -0.350 7.557 8.210 -0.505 0.000 0.427 60 A N -0.663 122.013 122.820 -0.240 0.000 1.908 60 A HA -0.378 3.848 4.320 -0.158 0.000 0.218 60 A C 1.995 179.535 177.584 -0.074 0.000 1.181 60 A CA 3.408 55.357 52.037 -0.147 0.000 0.627 60 A CB -1.019 17.904 19.000 -0.128 0.000 0.818 60 A HN -0.103 7.888 8.150 -0.266 0.000 0.445 61 S N -0.836 114.839 115.700 -0.041 0.000 2.371 61 S HA -0.245 4.218 4.470 -0.012 0.000 0.224 61 S C 1.979 176.595 174.600 0.026 0.000 1.029 61 S CA 3.983 62.183 58.200 -0.000 0.000 0.978 61 S CB 0.186 63.399 63.200 0.022 0.000 0.833 61 S HN -0.517 7.752 8.310 -0.051 0.010 0.466 62 V N -1.233 118.729 119.914 0.081 0.000 2.626 62 V HA -0.409 3.764 4.120 0.089 0.000 0.252 62 V C 0.845 177.018 176.094 0.132 0.000 1.067 62 V CA 3.122 65.508 62.300 0.144 0.000 1.081 62 V CB -0.271 31.751 31.823 0.331 0.000 0.686 62 V HN -0.314 7.930 8.190 0.090 0.000 0.468 63 R N -1.829 118.715 120.500 0.073 0.000 2.093 63 R HA -0.163 4.445 4.340 0.144 -0.182 0.224 63 R C 1.937 178.268 176.300 0.052 0.000 1.101 63 R CA 2.432 58.575 56.100 0.072 0.000 0.979 63 R CB 0.235 30.531 30.300 -0.006 0.000 0.877 63 R HN -0.257 7.994 8.270 0.016 0.028 0.441 64 S N -2.010 113.702 115.700 0.021 0.000 2.414 64 S HA -0.079 4.400 4.470 0.016 0.000 0.227 64 S C 1.084 175.692 174.600 0.014 0.000 1.022 64 S CA 2.177 60.384 58.200 0.012 0.000 0.958 64 S CB 0.233 63.430 63.200 -0.005 0.000 0.797 64 S HN -0.584 7.644 8.310 0.008 0.086 0.493 65 N N 0.119 118.821 118.700 0.003 0.000 2.235 65 N HA 0.076 4.801 4.740 -0.025 0.000 0.209 65 N C -0.539 174.958 175.510 -0.021 0.000 1.122 65 N CA 0.379 53.404 53.050 -0.042 0.000 0.845 65 N CB 0.530 38.949 38.487 -0.114 0.000 1.004 65 N HN -0.204 8.182 8.380 0.010 0.000 0.499 66 S N 0.498 116.255 115.700 0.096 0.000 2.356 66 S HA -0.022 4.662 4.470 0.358 0.000 0.223 66 S C 0.127 174.872 174.600 0.242 0.000 1.032 66 S CA 3.134 61.470 58.200 0.227 0.000 1.005 66 S CB -0.320 62.997 63.200 0.195 0.000 0.867 66 S HN 0.158 8.330 8.310 0.081 0.186 0.449 67 P HA -0.048 4.433 4.420 0.102 0.000 0.241 67 P C -0.957 176.413 177.300 0.118 0.000 1.191 67 P CA 0.683 63.848 63.100 0.109 0.000 0.771 67 P CB -0.082 31.657 31.700 0.065 0.000 0.929 68 Q N -1.147 118.728 119.800 0.124 0.000 2.664 68 Q HA 0.046 4.429 4.340 0.072 0.000 0.223 68 Q C 0.723 176.841 176.000 0.198 0.000 1.298 68 Q CA -1.054 54.803 55.803 0.091 0.000 0.965 68 Q CB -1.957 26.789 28.738 0.014 0.000 1.510 68 Q HN 0.016 8.175 8.270 0.114 0.179 0.567 69 E N 2.818 123.145 120.200 0.211 0.000 2.209 69 E HA -0.423 4.174 4.350 0.412 0.000 0.196 69 E C 0.982 177.718 176.600 0.228 0.000 0.993 69 E CA 3.227 59.771 56.400 0.240 0.000 0.819 69 E CB -0.454 29.265 29.700 0.033 0.000 0.745 69 E HN -0.503 7.904 8.360 0.128 0.030 0.477 70 E N -2.083 118.191 120.200 0.123 0.000 2.285 70 E HA -0.218 4.174 4.350 0.070 0.000 0.194 70 E C 1.536 178.175 176.600 0.065 0.000 0.997 70 E CA 1.522 57.967 56.400 0.074 0.000 0.845 70 E CB -0.313 29.409 29.700 0.036 0.000 0.782 70 E HN 0.202 8.578 8.360 0.099 0.044 0.491 71 R N -0.767 119.755 120.500 0.036 0.000 2.193 71 R HA -0.134 4.188 4.340 -0.030 0.000 0.213 71 R C -0.220 176.045 176.300 -0.059 0.000 1.055 71 R CA 0.033 56.102 56.100 -0.051 0.000 0.995 71 R CB -0.108 30.116 30.300 -0.126 0.000 0.893 71 R HN -0.752 7.406 8.270 0.052 0.142 0.459 72 Y N -2.729 117.599 120.300 0.047 0.000 2.442 72 Y HA -0.212 4.435 4.550 0.163 0.000 0.330 72 Y C -0.933 175.013 175.900 0.076 0.000 1.129 72 Y CA 0.479 58.637 58.100 0.097 0.000 1.365 72 Y CB -0.064 38.412 38.460 0.027 0.000 1.233 72 Y HN -0.867 7.510 8.280 0.200 0.022 0.529 73 E N 4.559 124.903 120.200 0.241 0.000 1.993 73 E HA 0.189 4.595 4.350 0.092 0.000 0.271 73 E C -0.686 175.982 176.600 0.113 0.000 1.008 73 E CA -1.970 54.507 56.400 0.128 0.000 0.814 73 E CB -0.480 29.267 29.700 0.077 0.000 1.098 73 E HN 0.164 8.568 8.360 0.283 0.126 0.407 74 K N 4.662 125.116 120.400 0.090 0.000 2.278 74 K HA 0.134 4.675 4.320 0.132 -0.141 0.289 74 K C -0.134 176.440 176.600 -0.043 0.000 1.080 74 K CA -1.107 55.218 56.287 0.065 0.000 0.934 74 K CB -1.484 31.053 32.500 0.062 0.000 1.093 74 K HN 0.095 8.395 8.250 0.082 0.000 0.459 75 K N 5.127 125.383 120.400 -0.240 0.000 2.340 75 K HA 0.323 4.528 4.320 -0.191 0.000 0.244 75 K C -1.502 174.839 176.600 -0.432 0.000 0.973 75 K CA -1.143 54.908 56.287 -0.393 0.000 0.828 75 K CB 3.557 35.673 32.500 -0.639 0.000 1.226 75 K HN 0.566 8.629 8.250 -0.312 0.000 0.437 76 T N 2.873 117.273 114.554 -0.258 0.000 2.847 76 T HA 0.467 4.851 4.350 -0.257 -0.188 0.291 76 T C -0.843 173.831 174.700 -0.043 0.000 0.998 76 T CA -1.065 60.881 62.100 -0.257 0.000 0.967 76 T CB 1.142 69.713 68.868 -0.494 0.000 0.954 76 T HN 0.061 8.193 8.240 -0.181 0.000 0.441 77 A N 7.844 130.765 122.820 0.169 0.000 2.406 77 A HA 0.054 4.460 4.320 0.144 0.000 0.243 77 A C 0.784 178.350 177.584 -0.030 0.000 1.082 77 A CA -0.457 51.644 52.037 0.106 0.000 0.786 77 A CB 1.256 20.274 19.000 0.030 0.000 1.029 77 A HN 0.223 8.556 8.150 0.306 0.000 0.495 78 S N 0.655 116.341 115.700 -0.025 0.000 2.507 78 S HA -0.255 4.189 4.470 -0.043 0.000 0.235 78 S C 0.591 175.166 174.600 -0.042 0.000 0.988 78 S CA 2.487 60.665 58.200 -0.036 0.000 0.944 78 S CB -0.421 62.765 63.200 -0.024 0.000 0.762 78 S HN 0.389 8.693 8.310 -0.009 0.000 0.526 79 N N 0.188 118.860 118.700 -0.047 0.000 2.461 79 N HA -0.021 4.699 4.740 -0.033 0.000 0.188 79 N C -0.282 175.203 175.510 -0.042 0.000 1.134 79 N CA -0.245 52.780 53.050 -0.043 0.000 0.878 79 N CB -0.109 38.347 38.487 -0.051 0.000 0.972 79 N HN -0.349 7.948 8.380 -0.049 0.054 0.456 80 G N -1.244 107.510 108.800 -0.077 0.000 2.198 80 G HA2 -0.365 3.478 3.960 -0.195 0.000 0.257 80 G HA3 -0.365 3.570 3.960 -0.042 0.000 0.257 80 G C -0.856 173.967 174.900 -0.129 0.000 1.042 80 G CA 0.478 45.510 45.100 -0.113 0.000 0.791 80 G HN -0.317 7.726 8.290 -0.086 0.196 0.502 81 K N -0.698 119.620 120.400 -0.136 0.000 2.307 81 K HA 0.503 5.020 4.320 0.124 -0.123 0.263 81 K C -1.331 175.282 176.600 0.023 0.000 0.973 81 K CA -2.538 53.753 56.287 0.007 0.000 0.846 81 K CB 1.036 33.546 32.500 0.016 0.000 1.100 81 K HN -0.908 7.262 8.250 -0.133 0.000 0.438 82 F N 3.750 123.834 119.950 0.224 0.000 2.411 82 F HA 0.383 5.166 4.527 0.171 -0.154 0.350 82 F C -0.145 175.869 175.800 0.357 0.000 1.114 82 F CA -0.545 57.597 58.000 0.236 0.000 1.135 82 F CB 0.566 39.675 39.000 0.181 0.000 1.120 82 F HN 0.106 8.749 8.300 0.572 0.000 0.495 83 Y N -0.688 119.772 120.300 0.267 0.000 2.689 83 Y HA 0.487 5.172 4.550 0.225 0.000 0.333 83 Y C -2.803 173.256 175.900 0.265 0.000 1.190 83 Y CA -2.480 55.709 58.100 0.148 0.000 1.063 83 Y CB 2.995 41.392 38.460 -0.107 0.000 1.294 83 Y HN 0.694 9.002 8.280 0.047 0.000 0.466 84 F N -5.467 114.585 119.950 0.169 0.000 2.581 84 F HA 0.922 5.675 4.527 -0.073 -0.270 0.311 84 F C -1.818 174.108 175.800 0.210 0.000 1.113 84 F CA -2.342 55.718 58.000 0.100 0.000 0.935 84 F CB 3.445 42.532 39.000 0.145 0.000 1.232 84 F HN 0.053 8.204 8.300 -0.248 0.000 0.445 85 N N 2.594 121.458 118.700 0.273 0.000 2.476 85 N HA 0.333 5.297 4.740 0.160 -0.128 0.257 85 N C -1.063 174.578 175.510 0.217 0.000 0.970 85 N CA -0.816 52.357 53.050 0.205 0.000 0.938 85 N CB 1.635 40.217 38.487 0.158 0.000 1.144 85 N HN 0.202 8.720 8.380 0.229 0.000 0.500 86 L N 7.373 128.719 121.223 0.206 0.000 2.315 86 L HA 0.112 4.574 4.340 -0.028 -0.139 0.283 86 L C -1.397 175.485 176.870 0.020 0.000 1.089 86 L CA -0.354 54.509 54.840 0.037 0.000 0.833 86 L CB 0.731 42.757 42.059 -0.054 0.000 1.170 86 L HN 0.687 9.052 8.230 0.224 0.000 0.442 87 K N 7.163 127.554 120.400 -0.015 0.000 2.098 87 K HA 0.222 4.691 4.320 0.031 -0.131 0.257 87 K C -0.557 176.036 176.600 -0.011 0.000 0.999 87 K CA -1.827 54.459 56.287 -0.002 0.000 0.924 87 K CB 1.027 33.509 32.500 -0.031 0.000 1.028 87 K HN -0.499 7.725 8.250 -0.044 0.000 0.466 88 A N 0.082 122.913 122.820 0.018 0.000 2.284 88 A HA 0.336 4.659 4.320 0.006 0.000 0.317 88 A C 0.679 178.262 177.584 -0.003 0.000 1.120 88 A CA -1.667 50.383 52.037 0.021 0.000 0.900 88 A CB 2.126 21.165 19.000 0.065 0.000 1.319 88 A HN 0.085 8.259 8.150 0.040 0.000 0.494 89 A N -1.916 120.910 122.820 0.009 0.000 2.019 89 A HA -0.280 4.023 4.320 -0.029 0.000 0.219 89 A C 0.512 178.153 177.584 0.094 0.000 1.164 89 A CA 2.515 54.560 52.037 0.014 0.000 0.644 89 A CB -0.434 18.578 19.000 0.021 0.000 0.805 89 A HN 0.580 8.738 8.150 0.013 0.000 0.449 90 N N -4.677 114.094 118.700 0.118 0.000 2.434 90 N HA -0.081 4.773 4.740 0.191 0.000 0.196 90 N C -0.198 175.479 175.510 0.279 0.000 1.183 90 N CA 0.054 53.209 53.050 0.177 0.000 0.849 90 N CB -0.610 37.944 38.487 0.112 0.000 0.992 90 N HN -0.225 8.171 8.380 0.082 0.033 0.460 91 H N -4.902 114.189 119.070 0.035 0.000 3.631 91 H HA -0.332 4.242 4.556 0.032 0.000 0.202 91 H C -1.559 173.795 175.328 0.045 0.000 1.029 91 H CA 1.115 57.184 56.048 0.035 0.000 1.208 91 H CB -1.762 28.017 29.762 0.029 0.000 1.124 91 H HN -0.344 7.811 8.280 0.119 0.196 0.329 92 Q N -1.854 118.041 119.800 0.158 0.000 2.259 92 Q HA 0.132 4.545 4.340 0.121 0.000 0.249 92 Q C -0.120 175.949 176.000 0.116 0.000 0.914 92 Q CA -1.183 54.702 55.803 0.137 0.000 0.904 92 Q CB 0.546 29.388 28.738 0.173 0.000 1.213 92 Q HN -0.242 8.043 8.270 0.153 0.076 0.428 93 I N 3.794 124.417 120.570 0.088 0.000 2.372 93 I HA -0.002 4.372 4.170 0.074 -0.160 0.298 93 I C 1.689 177.866 176.117 0.101 0.000 1.137 93 I CA -0.975 60.366 61.300 0.069 0.000 1.314 93 I CB -2.344 35.671 38.000 0.024 0.000 1.444 93 I HN 0.492 8.744 8.210 0.070 0.000 0.541 94 I N -0.608 120.052 120.570 0.151 0.000 3.111 94 I HA 0.438 4.844 4.170 0.393 0.000 0.272 94 I C -0.207 176.016 176.117 0.177 0.000 1.268 94 I CA -0.153 61.296 61.300 0.248 0.000 1.467 94 I CB 0.400 38.541 38.000 0.236 0.000 1.087 94 I HN -0.307 7.975 8.210 0.120 0.000 0.467 95 G N -0.911 107.948 108.800 0.098 0.000 2.078 95 G HA2 0.099 4.075 3.960 -0.044 0.000 0.297 95 G HA3 0.099 4.145 3.960 0.144 0.000 0.297 95 G C -2.097 172.833 174.900 0.049 0.000 1.370 95 G CA 0.095 45.231 45.100 0.060 0.000 1.222 95 G HN -0.847 7.451 8.290 0.094 0.048 0.586 96 S N 4.673 120.353 115.700 -0.033 0.000 2.499 96 S HA 0.488 4.958 4.470 -0.001 0.000 0.279 96 S C -0.578 173.925 174.600 -0.162 0.000 1.219 96 S CA -1.112 57.053 58.200 -0.058 0.000 1.062 96 S CB 2.080 65.238 63.200 -0.070 0.000 0.978 96 S HN 0.424 8.689 8.310 -0.076 0.000 0.489 97 S N 4.109 119.622 115.700 -0.312 0.000 2.652 97 S HA 0.021 4.273 4.470 -0.363 0.000 0.270 97 S C -0.149 174.199 174.600 -0.421 0.000 1.243 97 S CA -0.075 57.820 58.200 -0.509 0.000 0.999 97 S CB 1.306 63.731 63.200 -1.292 0.000 0.973 97 S HN 0.111 8.255 8.310 -0.278 0.000 0.544 98 Q N 2.595 122.097 119.800 -0.497 0.000 2.352 98 Q HA 0.015 4.117 4.340 -0.397 0.000 0.260 98 Q C -0.481 175.041 176.000 -0.797 0.000 0.976 98 Q CA -0.244 55.231 55.803 -0.545 0.000 0.881 98 Q CB 0.820 29.292 28.738 -0.443 0.000 1.235 98 Q HN 0.320 8.324 8.270 -0.443 0.000 0.419 99 M N 0.149 119.450 119.600 -0.500 0.000 2.251 99 M HA -0.137 4.241 4.480 -0.169 0.000 0.346 99 M C -0.798 175.349 176.300 -0.256 0.000 1.499 99 M CA 0.544 55.655 55.300 -0.315 0.000 1.128 99 M CB -0.454 31.984 32.600 -0.270 0.000 1.809 99 M HN -0.193 7.851 8.290 -0.410 0.000 0.464 100 Y N 3.894 124.280 120.300 0.142 0.000 2.354 100 Y HA 0.118 4.719 4.550 0.086 0.000 0.322 100 Y C 0.817 176.830 175.900 0.188 0.000 1.253 100 Y CA -0.172 58.013 58.100 0.141 0.000 1.272 100 Y CB 1.492 40.046 38.460 0.157 0.000 1.255 100 Y HN 0.123 8.355 8.280 0.085 0.100 0.500 101 A N -0.031 122.974 122.820 0.310 0.000 1.854 101 A HA -0.151 4.304 4.320 0.225 0.000 0.214 101 A C 0.069 177.840 177.584 0.311 0.000 1.192 101 A CA 1.552 53.736 52.037 0.245 0.000 0.611 101 A CB -0.351 18.740 19.000 0.151 0.000 0.832 101 A HN 0.333 8.663 8.150 0.301 0.000 0.442 102 T N -4.547 110.118 114.554 0.185 0.000 2.934 102 T HA -0.038 4.302 4.350 -0.016 0.000 0.283 102 T C 0.756 175.340 174.700 -0.194 0.000 1.005 102 T CA -1.582 60.514 62.100 -0.007 0.000 1.041 102 T CB 1.803 70.638 68.868 -0.055 0.000 1.042 102 T HN -0.625 7.714 8.240 0.165 0.000 0.505 103 A N 2.152 124.548 122.820 -0.707 0.000 1.968 103 A HA -0.269 3.594 4.320 -0.762 0.000 0.217 103 A C 2.006 179.395 177.584 -0.324 0.000 1.169 103 A CA 2.992 54.544 52.037 -0.808 0.000 0.638 103 A CB -0.604 17.750 19.000 -1.076 0.000 0.812 103 A HN 0.590 8.301 8.150 -0.731 0.000 0.446 104 Q N -3.261 116.384 119.800 -0.258 0.000 2.170 104 Q HA -0.245 3.990 4.340 -0.175 0.000 0.203 104 Q C 2.234 178.123 176.000 -0.184 0.000 0.976 104 Q CA 2.915 58.608 55.803 -0.183 0.000 0.858 104 Q CB -0.881 27.770 28.738 -0.145 0.000 0.907 104 Q HN 0.312 8.416 8.270 -0.277 0.000 0.433 105 S N 0.493 116.077 115.700 -0.193 0.000 2.406 105 S HA -0.241 4.048 4.470 -0.302 0.000 0.228 105 S C 1.874 176.171 174.600 -0.505 0.000 1.020 105 S CA 2.204 60.212 58.200 -0.320 0.000 0.965 105 S CB -0.286 62.766 63.200 -0.246 0.000 0.798 105 S HN -0.508 7.687 8.310 -0.160 0.019 0.488 106 R N 1.328 121.721 120.500 -0.178 0.000 2.092 106 R HA -0.291 4.229 4.340 0.299 0.000 0.231 106 R C 1.949 178.209 176.300 -0.067 0.000 1.119 106 R CA 3.266 59.434 56.100 0.113 0.000 0.970 106 R CB -0.189 30.305 30.300 0.323 0.000 0.864 106 R HN -0.724 7.370 8.270 -0.094 0.119 0.440 107 E N -1.768 118.336 120.200 -0.159 0.000 2.072 107 E HA -0.187 4.009 4.350 -0.257 0.000 0.190 107 E C 2.521 178.982 176.600 -0.231 0.000 0.982 107 E CA 2.508 58.782 56.400 -0.211 0.000 0.803 107 E CB -0.688 28.910 29.700 -0.169 0.000 0.755 107 E HN -0.366 7.814 8.360 -0.152 0.089 0.453 108 T N 2.348 116.776 114.554 -0.210 0.000 2.833 108 T HA -0.316 3.935 4.350 -0.164 0.000 0.269 108 T C 2.067 176.655 174.700 -0.186 0.000 1.054 108 T CA 4.252 66.237 62.100 -0.191 0.000 1.135 108 T CB -0.349 68.406 68.868 -0.189 0.000 0.869 108 T HN 0.108 8.222 8.240 -0.211 0.000 0.466 109 G N 1.592 110.278 108.800 -0.190 0.000 2.418 109 G HA2 -0.279 3.724 3.960 0.072 0.000 0.217 109 G HA3 -0.279 3.944 3.960 0.377 -0.037 0.217 109 G C 0.963 175.770 174.900 -0.154 0.000 1.158 109 G CA 1.955 47.083 45.100 0.046 0.000 0.771 109 G HN -0.386 7.654 8.290 -0.253 0.098 0.545 110 I N 2.270 122.457 120.570 -0.638 0.000 2.163 110 I HA -0.441 2.841 4.170 -1.479 0.000 0.243 110 I C 2.072 177.896 176.117 -0.488 0.000 1.085 110 I CA 2.192 62.936 61.300 -0.927 0.000 1.347 110 I CB -1.095 36.420 38.000 -0.809 0.000 1.044 110 I HN -0.262 7.540 8.210 -0.548 0.079 0.408 111 A N -1.348 121.294 122.820 -0.297 0.000 1.930 111 A HA -0.372 3.852 4.320 -0.160 0.000 0.217 111 A C 2.039 179.557 177.584 -0.109 0.000 1.175 111 A CA 2.907 54.841 52.037 -0.172 0.000 0.627 111 A CB -0.744 18.173 19.000 -0.139 0.000 0.815 111 A HN -0.199 7.773 8.150 -0.298 0.000 0.443 112 S N -1.341 114.303 115.700 -0.094 0.000 2.377 112 S HA -0.182 4.259 4.470 -0.048 0.000 0.223 112 S C 1.957 176.553 174.600 -0.006 0.000 1.030 112 S CA 3.449 61.623 58.200 -0.044 0.000 0.970 112 S CB 0.069 63.251 63.200 -0.031 0.000 0.830 112 S HN -0.370 7.743 8.310 -0.121 0.125 0.473 113 V N 1.561 121.498 119.914 0.038 0.000 2.626 113 V HA -0.455 3.733 4.120 0.114 0.000 0.252 113 V C 1.373 177.555 176.094 0.146 0.000 1.067 113 V CA 4.125 66.508 62.300 0.138 0.000 1.081 113 V CB -0.396 31.627 31.823 0.332 0.000 0.686 113 V HN 0.097 8.296 8.190 0.015 0.000 0.468 114 K N 0.164 120.595 120.400 0.053 0.000 2.097 114 K HA -0.204 4.330 4.320 0.162 -0.117 0.205 114 K C 1.617 178.255 176.600 0.062 0.000 1.050 114 K CA 2.983 59.315 56.287 0.075 0.000 0.938 114 K CB -0.081 32.416 32.500 -0.005 0.000 0.718 114 K HN -0.389 7.814 8.250 -0.048 0.018 0.442 115 A N -1.679 121.157 122.820 0.025 0.000 1.854 115 A HA -0.194 4.142 4.320 0.026 0.000 0.214 115 A C 2.119 179.724 177.584 0.035 0.000 1.192 115 A CA 2.915 54.965 52.037 0.020 0.000 0.611 115 A CB -0.149 18.847 19.000 -0.006 0.000 0.832 115 A HN -0.431 7.618 8.150 0.003 0.103 0.442 116 N N -3.325 115.384 118.700 0.014 0.000 2.422 116 N HA -0.013 4.894 4.740 0.008 -0.163 0.181 116 N C 2.278 177.810 175.510 0.037 0.000 1.080 116 N CA 1.760 54.797 53.050 -0.021 0.000 0.893 116 N CB 0.629 39.034 38.487 -0.138 0.000 0.973 116 N HN 0.136 8.519 8.380 0.005 0.000 0.456 117 G N 0.177 109.057 108.800 0.134 0.000 2.511 117 G HA2 -0.004 4.258 3.960 0.503 0.000 0.217 117 G HA3 -0.004 4.274 3.960 0.299 -0.139 0.217 117 G C 0.158 175.236 174.900 0.297 0.000 1.133 117 G CA 1.896 47.183 45.100 0.312 0.000 0.792 117 G HN -0.245 7.987 8.290 0.110 0.124 0.539 118 T N -2.631 112.037 114.554 0.189 0.000 3.072 118 T HA -0.272 4.154 4.350 0.127 0.000 0.266 118 T C 0.052 174.845 174.700 0.154 0.000 1.127 118 T CA 1.282 63.467 62.100 0.141 0.000 1.107 118 T CB -0.213 68.712 68.868 0.095 0.000 0.910 118 T HN -0.613 7.689 8.240 0.152 0.029 0.513 119 S N 0.295 116.134 115.700 0.232 0.000 2.655 119 S HA -0.004 4.570 4.470 0.173 0.000 0.265 119 S C -0.654 174.136 174.600 0.317 0.000 1.240 119 S CA -0.091 58.267 58.200 0.264 0.000 0.986 119 S CB 0.445 63.813 63.200 0.279 0.000 0.985 119 S HN -0.785 7.508 8.310 0.253 0.169 0.562 120 Q N 0.084 120.011 119.800 0.212 0.000 1.989 120 Q HA 0.158 4.347 4.340 -0.252 0.000 0.215 120 Q C -0.607 175.448 176.000 0.091 0.000 0.809 120 Q CA -0.597 55.205 55.803 -0.001 0.000 1.024 120 Q CB 0.926 29.611 28.738 -0.089 0.000 1.236 120 Q HN 0.233 8.624 8.270 0.201 0.000 0.429 121 T N 1.348 116.073 114.554 0.285 0.000 3.462 121 T HA -0.072 4.371 4.350 0.154 0.000 0.257 121 T C -0.544 174.351 174.700 0.324 0.000 1.015 121 T CA 0.500 62.754 62.100 0.257 0.000 1.135 121 T CB -1.074 67.956 68.868 0.270 0.000 1.061 121 T HN -0.457 8.017 8.240 0.389 0.000 0.772 122 V N 6.358 126.383 119.914 0.184 0.000 2.432 122 V HA -0.037 4.433 4.120 0.315 -0.160 0.271 122 V C -0.221 175.964 176.094 0.152 0.000 1.046 122 V CA -0.750 61.658 62.300 0.180 0.000 0.945 122 V CB -0.296 31.544 31.823 0.029 0.000 0.992 122 V HN -0.171 8.057 8.190 0.098 0.021 0.471 123 K N 8.803 129.322 120.400 0.198 0.000 2.267 123 K HA 0.106 4.476 4.320 0.085 0.000 0.282 123 K C -0.892 175.790 176.600 0.137 0.000 1.078 123 K CA -1.122 55.246 56.287 0.134 0.000 0.903 123 K CB 0.454 33.029 32.500 0.125 0.000 1.111 123 K HN 0.462 8.776 8.250 0.288 0.109 0.475 124 D N 5.672 126.131 120.400 0.098 0.000 2.367 124 D HA -0.164 4.554 4.640 0.129 0.000 0.255 124 D C -0.511 175.849 176.300 0.099 0.000 1.300 124 D CA 0.359 54.421 54.000 0.103 0.000 0.959 124 D CB -0.815 40.031 40.800 0.076 0.000 1.064 124 D HN 0.477 8.891 8.370 0.074 0.000 0.509 125 N N 3.972 122.745 118.700 0.122 0.000 2.353 125 N HA 0.037 4.826 4.740 0.081 0.000 0.185 125 N C 0.236 175.804 175.510 0.096 0.000 1.098 125 N CA 0.685 53.796 53.050 0.102 0.000 0.872 125 N CB 1.340 39.896 38.487 0.114 0.000 0.970 125 N HN 0.290 8.760 8.380 0.151 0.000 0.467 126 T N -1.427 113.202 114.554 0.126 0.000 2.855 126 T HA -0.142 4.268 4.350 0.101 0.000 0.314 126 T C 0.968 175.727 174.700 0.098 0.000 1.077 126 T CA 1.019 63.199 62.100 0.134 0.000 1.095 126 T CB 0.393 69.406 68.868 0.242 0.000 0.987 126 T HN -0.640 7.641 8.240 0.149 0.048 0.546 127 G N 1.097 109.947 108.800 0.084 0.000 2.134 127 G HA2 -0.274 3.726 3.960 0.067 0.000 0.209 127 G HA3 -0.274 3.722 3.960 0.061 0.000 0.209 127 G C -0.870 174.053 174.900 0.037 0.000 0.993 127 G CA -0.221 44.916 45.100 0.062 0.000 0.669 127 G HN 0.263 8.603 8.290 0.084 0.000 0.519 128 S N 0.634 116.348 115.700 0.024 0.000 2.422 128 S HA 0.025 4.504 4.470 0.015 0.000 0.283 128 S C -1.327 173.273 174.600 0.001 0.000 1.163 128 S CA 0.031 58.237 58.200 0.010 0.000 1.054 128 S CB -0.550 62.652 63.200 0.003 0.000 0.967 128 S HN -0.087 8.238 8.310 0.024 0.000 0.499 129 N N 0.000 118.703 118.700 0.005 0.000 1.763 129 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 129 N CA 0.000 53.052 53.050 0.003 0.000 0.885 129 N CB 0.000 38.492 38.487 0.009 0.000 1.341 129 N HN 0.000 8.386 8.380 0.009 0.000 0.667