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 2flj_25_A DATA FIRST_RESID 1 DATA SEQUENCE VKEFAGIKYK LDSQTNFEEY MKAIGVGAIE RKAGLALSPV IELEVLDGDK DATA SEQUENCE FKLTSKTAIK NTEFTFKLGE EFDEDTLDGR KVKSIITQDG PNKLVHEQKG DATA SEQUENCE DHPTIIIREF SKEQCVITIK LGDLVATRIY KAQ 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 V HA 0.000 4.339 4.120 0.366 0.000 0.244 1 V C 0.000 176.128 176.094 0.056 0.000 1.182 1 V CA 0.000 62.385 62.300 0.141 0.000 1.235 1 V CB 0.000 31.846 31.823 0.038 0.000 1.184 2 K N 1.804 122.243 120.400 0.065 0.000 2.152 2 K HA -0.279 4.149 4.320 0.180 0.000 0.206 2 K C 1.466 178.000 176.600 -0.110 0.000 1.048 2 K CA 3.209 59.526 56.287 0.049 0.000 0.933 2 K CB -0.442 32.069 32.500 0.020 0.000 0.721 2 K HN 0.104 8.405 8.250 0.085 0.000 0.447 3 E N -2.367 117.657 120.200 -0.292 0.000 2.401 3 E HA -0.221 3.967 4.350 -0.270 0.000 0.199 3 E C 0.429 176.699 176.600 -0.550 0.000 1.023 3 E CA 1.790 57.913 56.400 -0.461 0.000 0.859 3 E CB -1.572 27.769 29.700 -0.600 0.000 0.780 3 E HN 0.607 8.778 8.360 -0.278 0.022 0.523 4 F N -2.356 117.570 119.950 -0.040 0.000 2.678 4 F HA 0.143 4.699 4.527 0.048 0.000 0.305 4 F C -0.865 174.911 175.800 -0.041 0.000 1.090 4 F CA -0.680 57.305 58.000 -0.024 0.000 1.272 4 F CB 0.181 39.125 39.000 -0.093 0.000 1.060 4 F HN -0.588 7.344 8.300 -0.312 0.181 0.576 5 A N -0.105 122.732 122.820 0.029 0.000 2.498 5 A HA -0.191 4.302 4.320 0.040 -0.149 0.239 5 A C 0.847 178.437 177.584 0.009 0.000 1.068 5 A CA 1.041 53.091 52.037 0.021 0.000 0.766 5 A CB 0.021 19.016 19.000 -0.008 0.000 1.003 5 A HN -0.322 7.616 8.150 -0.033 0.192 0.497 6 G N 3.716 112.523 108.800 0.010 0.000 2.184 6 G HA2 -0.386 3.816 3.960 -0.009 0.000 0.264 6 G HA3 -0.386 3.560 3.960 -0.024 0.000 0.264 6 G C -0.337 174.546 174.900 -0.028 0.000 0.975 6 G CA 0.060 45.154 45.100 -0.011 0.000 0.642 6 G HN 0.446 8.750 8.290 0.023 0.000 0.536 7 I N 1.539 122.089 120.570 -0.033 0.000 2.472 7 I HA -0.099 3.968 4.170 -0.172 0.000 0.290 7 I C -1.814 174.173 176.117 -0.215 0.000 1.016 7 I CA -0.254 60.930 61.300 -0.193 0.000 1.348 7 I CB 0.830 38.619 38.000 -0.352 0.000 1.417 7 I HN -0.878 7.279 8.210 0.034 0.074 0.521 8 K N 5.108 125.363 120.400 -0.243 0.000 2.316 8 K HA 0.552 5.069 4.320 0.028 -0.180 0.267 8 K C -0.888 175.650 176.600 -0.103 0.000 1.025 8 K CA -1.041 55.194 56.287 -0.088 0.000 0.896 8 K CB 0.949 33.439 32.500 -0.017 0.000 1.124 8 K HN 0.494 8.596 8.250 -0.248 0.000 0.451 9 Y N 4.655 125.024 120.300 0.115 0.000 2.360 9 Y HA 0.426 5.160 4.550 0.130 -0.105 0.337 9 Y C -0.985 175.062 175.900 0.246 0.000 1.039 9 Y CA -1.318 56.874 58.100 0.152 0.000 1.109 9 Y CB 2.747 41.283 38.460 0.126 0.000 1.201 9 Y HN 0.385 8.859 8.280 0.324 0.000 0.458 10 K N 2.667 123.270 120.400 0.339 0.000 2.221 10 K HA 0.605 5.279 4.320 0.305 -0.172 0.258 10 K C -1.023 175.613 176.600 0.060 0.000 0.944 10 K CA -2.520 53.904 56.287 0.229 0.000 0.823 10 K CB 3.964 36.524 32.500 0.100 0.000 1.113 10 K HN 0.947 9.250 8.250 0.274 0.111 0.431 11 L N 6.245 127.298 121.223 -0.284 0.000 2.640 11 L HA -0.338 3.329 4.340 -1.286 -0.098 0.280 11 L C -1.816 174.862 176.870 -0.319 0.000 1.229 11 L CA 1.927 56.330 54.840 -0.729 0.000 0.919 11 L CB -0.064 41.501 42.059 -0.824 0.000 1.168 11 L HN 0.607 8.758 8.230 -0.132 0.000 0.496 12 D N 7.019 127.258 120.400 -0.268 0.000 2.597 12 D HA 0.157 4.731 4.640 -0.109 0.000 0.261 12 D C -0.368 175.850 176.300 -0.136 0.000 1.023 12 D CA 0.997 54.915 54.000 -0.137 0.000 0.927 12 D CB 2.923 43.687 40.800 -0.060 0.000 1.168 12 D HN 1.111 9.144 8.370 -0.340 0.133 0.491 13 S N -3.259 112.344 115.700 -0.162 0.000 2.643 13 S HA 0.316 4.717 4.470 -0.115 0.000 0.270 13 S C -2.445 172.074 174.600 -0.135 0.000 1.166 13 S CA -0.458 57.669 58.200 -0.122 0.000 0.815 13 S CB 2.051 65.211 63.200 -0.067 0.000 1.139 13 S HN -0.081 8.004 8.310 -0.197 0.108 0.472 14 Q N -2.559 117.192 119.800 -0.083 0.000 2.647 14 Q HA 0.552 4.972 4.340 -0.053 -0.112 0.283 14 Q C -1.580 174.428 176.000 0.012 0.000 0.943 14 Q CA -0.535 55.237 55.803 -0.052 0.000 0.813 14 Q CB 4.160 32.831 28.738 -0.111 0.000 1.477 14 Q HN 0.029 8.264 8.270 -0.058 0.000 0.393 15 T N -2.511 112.068 114.554 0.042 0.000 2.861 15 T HA 0.344 4.723 4.350 0.049 0.000 0.287 15 T C 0.432 175.188 174.700 0.094 0.000 1.003 15 T CA -1.381 60.751 62.100 0.053 0.000 0.977 15 T CB 2.488 71.369 68.868 0.023 0.000 0.996 15 T HN 0.672 8.936 8.240 0.039 0.000 0.448 16 N N 2.580 121.332 118.700 0.087 0.000 2.693 16 N HA -0.402 4.604 4.740 0.062 -0.230 0.249 16 N C -0.688 174.909 175.510 0.146 0.000 1.119 16 N CA 1.403 54.505 53.050 0.087 0.000 0.717 16 N CB -0.622 37.899 38.487 0.057 0.000 1.071 16 N HN 0.708 9.128 8.380 0.066 0.000 0.555 17 F N -0.671 119.309 119.950 0.050 0.000 2.234 17 F HA -0.247 4.372 4.527 0.154 0.000 0.296 17 F C 0.972 176.818 175.800 0.076 0.000 1.089 17 F CA 2.370 60.424 58.000 0.090 0.000 1.343 17 F CB 0.226 39.263 39.000 0.061 0.000 1.040 17 F HN 0.135 8.546 8.300 0.260 0.046 0.498 18 E N -0.919 119.219 120.200 -0.103 0.000 2.106 18 E HA -0.324 3.842 4.350 -0.306 0.000 0.192 18 E C 1.862 178.350 176.600 -0.186 0.000 0.984 18 E CA 3.758 60.047 56.400 -0.186 0.000 0.806 18 E CB -0.433 29.240 29.700 -0.044 0.000 0.750 18 E HN 0.105 8.510 8.360 0.075 0.000 0.458 19 E N -1.060 119.086 120.200 -0.090 0.000 2.077 19 E HA -0.324 3.978 4.350 -0.079 0.000 0.193 19 E C 2.190 178.740 176.600 -0.084 0.000 0.989 19 E CA 3.221 59.582 56.400 -0.065 0.000 0.800 19 E CB -0.916 28.779 29.700 -0.009 0.000 0.746 19 E HN 0.138 8.469 8.360 -0.036 0.007 0.452 20 Y N 0.932 121.116 120.300 -0.194 0.000 2.145 20 Y HA -0.337 4.124 4.550 -0.148 0.000 0.286 20 Y C 1.617 177.360 175.900 -0.261 0.000 1.145 20 Y CA 2.637 60.616 58.100 -0.203 0.000 1.148 20 Y CB 0.011 38.379 38.460 -0.155 0.000 0.981 20 Y HN -0.623 7.576 8.280 0.003 0.083 0.507 21 M N -1.482 117.751 119.600 -0.611 0.000 2.117 21 M HA -0.523 3.526 4.480 -0.718 0.000 0.262 21 M C 1.783 177.845 176.300 -0.396 0.000 1.065 21 M CA 3.991 58.936 55.300 -0.593 0.000 1.114 21 M CB -0.269 31.968 32.600 -0.605 0.000 1.361 21 M HN 0.023 7.924 8.290 -0.537 0.066 0.408 22 K N 0.588 120.814 120.400 -0.289 0.000 2.057 22 K HA -0.267 3.944 4.320 -0.183 0.000 0.207 22 K C 2.864 179.329 176.600 -0.226 0.000 1.049 22 K CA 3.255 59.419 56.287 -0.204 0.000 0.931 22 K CB -0.088 32.328 32.500 -0.139 0.000 0.714 22 K HN 0.504 8.382 8.250 -0.275 0.207 0.440 23 A N -0.178 122.487 122.820 -0.258 0.000 1.940 23 A HA -0.171 4.021 4.320 -0.214 0.000 0.219 23 A C 1.592 178.923 177.584 -0.421 0.000 1.176 23 A CA 2.776 54.649 52.037 -0.274 0.000 0.631 23 A CB -0.308 18.578 19.000 -0.190 0.000 0.814 23 A HN -0.058 7.860 8.150 -0.251 0.082 0.446 24 I N -9.061 111.215 120.570 -0.491 0.000 3.810 24 I HA 0.218 3.845 4.170 -0.906 0.000 0.322 24 I C 0.040 175.991 176.117 -0.277 0.000 1.288 24 I CA -0.827 60.164 61.300 -0.514 0.000 1.143 24 I CB -0.311 37.458 38.000 -0.385 0.000 1.012 24 I HN -0.626 7.261 8.210 -0.538 0.000 0.423 25 G N -0.260 108.394 108.800 -0.243 0.000 2.137 25 G HA2 -0.373 3.561 3.960 -0.131 0.000 0.237 25 G HA3 -0.373 3.538 3.960 -0.081 0.000 0.237 25 G C -0.026 174.807 174.900 -0.111 0.000 1.002 25 G CA 0.261 45.280 45.100 -0.136 0.000 0.702 25 G HN -0.424 7.477 8.290 -0.284 0.218 0.515 26 V N 1.661 121.486 119.914 -0.148 0.000 2.572 26 V HA -0.128 3.941 4.120 -0.084 0.000 0.291 26 V C 0.880 176.920 176.094 -0.089 0.000 1.039 26 V CA 0.028 62.259 62.300 -0.115 0.000 1.055 26 V CB -0.543 31.183 31.823 -0.162 0.000 0.969 26 V HN -0.264 7.802 8.190 -0.207 0.000 0.482 27 G N 5.166 113.930 108.800 -0.059 0.000 2.664 27 G HA2 -0.134 3.798 3.960 -0.047 0.000 0.242 27 G HA3 -0.134 4.096 3.960 -0.033 -0.289 0.242 27 G C 0.110 174.984 174.900 -0.044 0.000 1.225 27 G CA -0.730 44.343 45.100 -0.045 0.000 0.849 27 G HN -0.294 8.050 8.290 -0.049 -0.084 0.581 28 A N 2.547 125.346 122.820 -0.036 0.000 1.892 28 A HA -0.305 3.992 4.320 -0.038 0.000 0.218 28 A C 2.347 179.918 177.584 -0.022 0.000 1.188 28 A CA 3.142 55.160 52.037 -0.031 0.000 0.631 28 A CB -0.319 18.666 19.000 -0.025 0.000 0.822 28 A HN 0.481 8.611 8.150 -0.033 0.000 0.447 29 I N -2.839 117.722 120.570 -0.015 0.000 2.439 29 I HA -0.357 3.810 4.170 -0.005 0.000 0.251 29 I C 1.563 177.678 176.117 -0.003 0.000 1.139 29 I CA 2.976 64.272 61.300 -0.007 0.000 1.438 29 I CB -0.452 37.546 38.000 -0.004 0.000 1.085 29 I HN -0.015 8.152 8.210 -0.017 0.033 0.427 30 E N 0.301 120.495 120.200 -0.009 0.000 2.150 30 E HA -0.246 4.109 4.350 0.009 0.000 0.193 30 E C 2.348 178.945 176.600 -0.005 0.000 0.985 30 E CA 3.587 59.984 56.400 -0.004 0.000 0.814 30 E CB -0.894 28.799 29.700 -0.012 0.000 0.752 30 E HN 0.332 8.684 8.360 -0.013 0.000 0.466 31 R N -1.039 119.445 120.500 -0.025 0.000 2.073 31 R HA -0.292 4.017 4.340 -0.051 0.000 0.234 31 R C 2.486 178.791 176.300 0.009 0.000 1.134 31 R CA 2.912 58.991 56.100 -0.034 0.000 0.952 31 R CB -0.131 30.130 30.300 -0.064 0.000 0.850 31 R HN 0.245 8.489 8.270 -0.034 0.006 0.433 32 K N -1.083 119.322 120.400 0.008 0.000 2.009 32 K HA -0.355 3.981 4.320 0.027 0.000 0.210 32 K C 2.277 178.898 176.600 0.035 0.000 1.049 32 K CA 3.149 59.449 56.287 0.021 0.000 0.929 32 K CB -0.235 32.271 32.500 0.011 0.000 0.714 32 K HN -0.758 7.490 8.250 -0.004 0.000 0.440 33 A N -2.312 120.527 122.820 0.032 0.000 1.892 33 A HA -0.208 4.131 4.320 0.032 0.000 0.218 33 A C 2.777 180.396 177.584 0.060 0.000 1.188 33 A CA 2.754 54.813 52.037 0.038 0.000 0.631 33 A CB -0.801 18.218 19.000 0.032 0.000 0.822 33 A HN -0.301 7.862 8.150 0.022 0.000 0.447 34 G N -2.831 106.019 108.800 0.083 0.000 2.462 34 G HA2 -0.250 3.789 3.960 0.132 0.000 0.220 34 G HA3 -0.250 3.823 3.960 0.189 0.000 0.220 34 G C 1.112 176.111 174.900 0.165 0.000 1.121 34 G CA 1.523 46.711 45.100 0.146 0.000 0.758 34 G HN -0.146 8.107 8.290 0.064 0.076 0.559 35 L N -0.536 120.766 121.223 0.131 0.000 2.492 35 L HA -0.019 4.397 4.340 0.126 0.000 0.223 35 L C 0.844 177.744 176.870 0.050 0.000 1.132 35 L CA 0.705 55.609 54.840 0.107 0.000 0.850 35 L CB -0.132 41.986 42.059 0.098 0.000 0.966 35 L HN -0.412 7.714 8.230 0.103 0.166 0.454 36 A N -2.138 120.708 122.820 0.044 0.000 2.178 36 A HA 0.016 4.346 4.320 0.017 0.000 0.211 36 A C -0.134 177.459 177.584 0.016 0.000 1.157 36 A CA 0.674 52.726 52.037 0.025 0.000 0.780 36 A CB 0.696 19.711 19.000 0.025 0.000 0.828 36 A HN -0.271 7.704 8.150 0.057 0.209 0.476 37 L N -1.920 119.315 121.223 0.020 0.000 2.360 37 L HA 0.102 4.449 4.340 0.011 0.000 0.271 37 L C -0.526 176.324 176.870 -0.034 0.000 1.057 37 L CA -0.329 54.516 54.840 0.007 0.000 0.803 37 L CB 1.062 43.141 42.059 0.033 0.000 1.207 37 L HN -1.008 7.064 8.230 0.038 0.181 0.445 38 S N 1.405 117.086 115.700 -0.032 0.000 2.112 38 S HA 0.356 4.744 4.470 -0.137 0.000 0.151 38 S C -1.946 172.639 174.600 -0.026 0.000 1.723 38 S CA -2.777 55.382 58.200 -0.069 0.000 1.263 38 S CB 0.553 63.719 63.200 -0.057 0.000 1.194 38 S HN 0.152 8.458 8.310 -0.006 0.000 0.419 39 P HA 0.077 4.761 4.420 0.095 -0.206 0.270 39 P C -1.841 175.589 177.300 0.218 0.000 1.223 39 P CA -0.280 62.889 63.100 0.115 0.000 0.785 39 P CB 0.923 32.728 31.700 0.176 0.000 0.923 40 V N -0.426 119.618 119.914 0.216 0.000 2.448 40 V HA 0.777 5.283 4.120 0.317 -0.196 0.295 40 V C -0.397 175.812 176.094 0.192 0.000 1.025 40 V CA -1.389 61.047 62.300 0.227 0.000 0.859 40 V CB 2.445 34.349 31.823 0.134 0.000 0.988 40 V HN -0.154 8.132 8.190 0.161 0.000 0.431 41 I N 2.031 122.709 120.570 0.180 0.000 2.797 41 I HA 1.078 5.479 4.170 0.064 -0.193 0.307 41 I C -2.173 174.031 176.117 0.144 0.000 1.033 41 I CA -3.157 58.181 61.300 0.064 0.000 1.071 41 I CB 4.379 42.275 38.000 -0.173 0.000 1.255 41 I HN 0.925 9.300 8.210 0.274 0.000 0.445 42 E N 1.142 121.412 120.200 0.116 0.000 2.380 42 E HA 0.438 5.073 4.350 0.278 -0.118 0.281 42 E C -2.540 174.128 176.600 0.113 0.000 0.999 42 E CA -1.180 55.315 56.400 0.157 0.000 0.800 42 E CB 4.858 34.611 29.700 0.089 0.000 1.228 42 E HN -0.035 8.358 8.360 0.055 0.000 0.436 43 L N 4.472 125.777 121.223 0.136 0.000 2.309 43 L HA 0.744 5.289 4.340 0.074 -0.161 0.282 43 L C -1.990 174.910 176.870 0.050 0.000 1.036 43 L CA -0.923 53.964 54.840 0.078 0.000 0.806 43 L CB 3.124 45.177 42.059 -0.010 0.000 1.220 43 L HN 0.550 8.888 8.230 0.179 0.000 0.429 44 E N 4.471 124.691 120.200 0.033 0.000 2.293 44 E HA 0.397 4.734 4.350 -0.022 0.000 0.270 44 E C -2.302 174.251 176.600 -0.078 0.000 0.879 44 E CA -1.655 54.731 56.400 -0.023 0.000 0.756 44 E CB 4.571 34.242 29.700 -0.050 0.000 1.208 44 E HN 0.701 8.990 8.360 0.043 0.097 0.428 45 V N 0.650 120.464 119.914 -0.167 0.000 2.364 45 V HA 0.224 4.083 4.120 -0.620 -0.111 0.272 45 V C -0.939 174.977 176.094 -0.298 0.000 1.036 45 V CA -0.682 61.401 62.300 -0.361 0.000 0.880 45 V CB 0.287 31.902 31.823 -0.347 0.000 0.991 45 V HN 0.123 8.241 8.190 -0.120 0.000 0.460 46 L N 5.657 126.669 121.223 -0.352 0.000 2.805 46 L HA 0.233 4.463 4.340 -0.184 0.000 0.242 46 L C -0.541 176.188 176.870 -0.235 0.000 1.180 46 L CA -1.923 52.771 54.840 -0.243 0.000 1.001 46 L CB 1.690 43.627 42.059 -0.202 0.000 1.864 46 L HN 0.498 8.309 8.230 -0.499 0.119 0.551 47 D N -0.086 120.212 120.400 -0.170 0.000 2.479 47 D HA -0.203 4.360 4.640 -0.130 0.000 0.257 47 D C 1.097 177.307 176.300 -0.150 0.000 1.230 47 D CA 0.834 54.751 54.000 -0.137 0.000 0.912 47 D CB -0.539 40.204 40.800 -0.095 0.000 1.130 47 D HN -0.036 8.247 8.370 -0.144 0.000 0.515 48 G N 7.683 116.393 108.800 -0.150 0.000 2.595 48 G HA2 -0.486 3.401 3.960 -0.121 0.000 0.297 48 G HA3 -0.486 3.410 3.960 -0.107 0.000 0.297 48 G C -0.582 174.197 174.900 -0.202 0.000 1.181 48 G CA 1.229 46.245 45.100 -0.139 0.000 0.963 48 G HN 0.405 8.610 8.290 -0.142 0.000 0.541 49 D N 6.128 126.428 120.400 -0.166 0.000 2.340 49 D HA 0.084 4.574 4.640 -0.250 0.000 0.217 49 D C -0.314 175.836 176.300 -0.251 0.000 1.081 49 D CA -0.120 53.772 54.000 -0.179 0.000 0.842 49 D CB -0.329 40.449 40.800 -0.036 0.000 0.934 49 D HN 0.147 8.448 8.370 -0.115 0.000 0.511 50 K N 0.339 120.563 120.400 -0.294 0.000 2.237 50 K HA 0.202 4.534 4.320 -0.225 -0.146 0.270 50 K C -0.609 175.673 176.600 -0.530 0.000 1.015 50 K CA 0.680 56.781 56.287 -0.311 0.000 0.949 50 K CB 1.264 33.635 32.500 -0.216 0.000 0.976 50 K HN -0.812 7.116 8.250 -0.255 0.168 0.472 51 F N 1.196 120.781 119.950 -0.608 0.000 2.631 51 F HA 1.036 5.496 4.527 -0.435 -0.194 0.328 51 F C -1.086 174.290 175.800 -0.707 0.000 1.067 51 F CA -1.717 55.856 58.000 -0.712 0.000 0.969 51 F CB 5.310 43.670 39.000 -1.065 0.000 1.332 51 F HN 0.813 8.826 8.300 -0.478 0.000 0.490 52 K N 0.232 120.502 120.400 -0.217 0.000 2.543 52 K HA 0.704 5.143 4.320 -0.119 -0.189 0.255 52 K C -2.552 174.012 176.600 -0.061 0.000 0.934 52 K CA -0.728 55.478 56.287 -0.135 0.000 0.810 52 K CB 4.690 37.122 32.500 -0.113 0.000 1.315 52 K HN 0.600 8.816 8.250 -0.057 0.000 0.433 53 L N 5.504 126.608 121.223 -0.198 0.000 2.341 53 L HA 0.870 5.348 4.340 -0.096 -0.195 0.278 53 L C -1.288 175.368 176.870 -0.356 0.000 1.005 53 L CA -1.332 53.329 54.840 -0.298 0.000 0.818 53 L CB 4.003 45.756 42.059 -0.509 0.000 1.259 53 L HN 0.623 8.666 8.230 -0.311 0.000 0.418 54 T N -1.062 113.400 114.554 -0.154 0.000 2.916 54 T HA 0.849 5.305 4.350 -0.095 -0.163 0.292 54 T C -1.421 173.271 174.700 -0.014 0.000 1.055 54 T CA -2.215 59.839 62.100 -0.077 0.000 1.009 54 T CB 2.740 71.594 68.868 -0.023 0.000 1.118 54 T HN 0.640 8.832 8.240 -0.080 0.000 0.497 55 S N 1.614 117.336 115.700 0.036 0.000 2.677 55 S HA 0.639 5.350 4.470 0.088 -0.188 0.283 55 S C -1.871 172.784 174.600 0.091 0.000 1.159 55 S CA -1.010 57.240 58.200 0.083 0.000 1.001 55 S CB 1.405 64.677 63.200 0.119 0.000 1.032 55 S HN 0.956 9.181 8.310 0.037 0.107 0.487 56 K N 8.219 128.677 120.400 0.097 0.000 2.378 56 K HA 0.725 5.211 4.320 0.077 -0.120 0.252 56 K C -1.036 175.613 176.600 0.082 0.000 0.931 56 K CA -1.340 54.995 56.287 0.081 0.000 0.794 56 K CB 4.267 36.806 32.500 0.065 0.000 1.181 56 K HN 0.827 9.038 8.250 0.115 0.108 0.425 57 T N -0.209 114.386 114.554 0.069 0.000 2.865 57 T HA 0.376 4.759 4.350 0.054 0.000 0.294 57 T C 0.237 174.965 174.700 0.047 0.000 1.119 57 T CA -2.068 60.067 62.100 0.058 0.000 1.007 57 T CB 2.538 71.442 68.868 0.061 0.000 1.225 57 T HN 0.338 8.618 8.240 0.067 0.000 0.515 58 A N 0.913 123.757 122.820 0.039 0.000 1.972 58 A HA -0.128 4.211 4.320 0.032 0.000 0.219 58 A C 0.739 178.344 177.584 0.035 0.000 1.169 58 A CA 2.431 54.488 52.037 0.033 0.000 0.635 58 A CB -0.861 18.155 19.000 0.027 0.000 0.810 58 A HN 0.464 8.636 8.150 0.037 0.000 0.446 59 I N -8.888 111.705 120.570 0.038 0.000 3.860 59 I HA 0.221 4.411 4.170 0.034 0.000 0.319 59 I C -0.484 175.660 176.117 0.045 0.000 1.279 59 I CA -0.529 60.794 61.300 0.038 0.000 1.220 59 I CB 0.454 38.476 38.000 0.036 0.000 1.027 59 I HN -0.571 7.650 8.210 0.040 0.014 0.428 60 K N 0.031 120.463 120.400 0.052 0.000 2.569 60 K HA 0.090 4.443 4.320 0.056 0.000 0.259 60 K C -2.497 174.144 176.600 0.069 0.000 0.932 60 K CA -0.037 56.287 56.287 0.061 0.000 0.833 60 K CB 2.524 35.065 32.500 0.069 0.000 1.340 60 K HN -0.596 7.511 8.250 0.052 0.174 0.429 61 N N 5.918 124.659 118.700 0.069 0.000 2.354 61 N HA 0.802 5.783 4.740 0.076 -0.195 0.287 61 N C -1.045 174.517 175.510 0.087 0.000 1.016 61 N CA -0.735 52.358 53.050 0.072 0.000 0.871 61 N CB 3.192 41.714 38.487 0.058 0.000 1.299 61 N HN 0.235 8.653 8.380 0.064 0.000 0.482 62 T N 5.124 119.740 114.554 0.103 0.000 2.912 62 T HA 0.444 4.877 4.350 0.139 0.000 0.288 62 T C -1.714 173.055 174.700 0.115 0.000 1.030 62 T CA -1.271 60.911 62.100 0.136 0.000 1.020 62 T CB 2.272 71.248 68.868 0.179 0.000 1.056 62 T HN 1.067 9.248 8.240 0.095 0.116 0.480 63 E N -0.107 120.185 120.200 0.154 0.000 2.396 63 E HA 0.849 5.363 4.350 -0.074 -0.208 0.280 63 E C -2.233 174.488 176.600 0.202 0.000 1.065 63 E CA -0.953 55.486 56.400 0.065 0.000 0.831 63 E CB 4.087 33.801 29.700 0.024 0.000 1.272 63 E HN 0.098 8.586 8.360 0.214 0.000 0.443 64 F N -2.735 117.291 119.950 0.127 0.000 2.665 64 F HA 0.519 5.115 4.527 0.114 0.000 0.308 64 F C -2.351 173.498 175.800 0.081 0.000 1.112 64 F CA -1.023 57.050 58.000 0.122 0.000 0.972 64 F CB 1.877 41.000 39.000 0.205 0.000 1.295 64 F HN 0.760 8.833 8.300 -0.379 0.000 0.440 65 T N 3.221 117.896 114.554 0.202 0.000 2.824 65 T HA 0.887 5.400 4.350 -0.013 -0.172 0.280 65 T C -0.780 173.880 174.700 -0.066 0.000 0.995 65 T CA -0.748 61.377 62.100 0.042 0.000 1.009 65 T CB 1.597 70.464 68.868 -0.002 0.000 0.955 65 T HN 0.061 8.442 8.240 0.236 0.000 0.452 66 F N 1.553 121.340 119.950 -0.272 0.000 2.713 66 F HA 0.396 4.708 4.527 -0.358 0.000 0.311 66 F C -3.155 172.615 175.800 -0.050 0.000 1.141 66 F CA -1.780 56.011 58.000 -0.348 0.000 0.939 66 F CB 1.783 40.336 39.000 -0.744 0.000 1.325 66 F HN 0.537 8.606 8.300 -0.385 0.000 0.453 67 K N 0.518 120.989 120.400 0.118 0.000 2.292 67 K HA 0.421 4.940 4.320 0.081 -0.151 0.257 67 K C -0.242 176.515 176.600 0.262 0.000 0.940 67 K CA -1.693 54.672 56.287 0.130 0.000 0.811 67 K CB 3.278 35.834 32.500 0.093 0.000 1.120 67 K HN 0.489 8.859 8.250 0.199 0.000 0.428 68 L N 3.097 124.473 121.223 0.256 0.000 2.540 68 L HA -0.375 4.321 4.340 0.315 -0.166 0.276 68 L C 1.846 178.824 176.870 0.181 0.000 1.212 68 L CA 1.623 56.607 54.840 0.240 0.000 0.893 68 L CB -0.871 41.295 42.059 0.179 0.000 1.138 68 L HN 0.702 9.072 8.230 0.235 0.000 0.491 69 G N 2.396 111.299 108.800 0.172 0.000 2.184 69 G HA2 -0.493 3.535 3.960 0.113 0.000 0.264 69 G HA3 -0.493 3.531 3.960 0.108 0.000 0.264 69 G C -1.238 173.743 174.900 0.136 0.000 0.975 69 G CA -0.030 45.148 45.100 0.130 0.000 0.642 69 G HN 1.264 9.538 8.290 0.189 0.128 0.536 70 E N 1.208 121.517 120.200 0.182 0.000 2.158 70 E HA 0.204 4.632 4.350 0.130 0.000 0.271 70 E C -0.983 175.767 176.600 0.251 0.000 0.911 70 E CA -1.884 54.622 56.400 0.176 0.000 0.767 70 E CB 1.763 31.560 29.700 0.161 0.000 1.120 70 E HN -0.379 8.038 8.360 0.223 0.077 0.405 71 E N 7.660 127.963 120.200 0.172 0.000 2.384 71 E HA 0.128 4.757 4.350 0.118 -0.208 0.266 71 E C -0.532 176.187 176.600 0.200 0.000 1.012 71 E CA 0.744 57.221 56.400 0.129 0.000 0.901 71 E CB 0.724 30.440 29.700 0.028 0.000 0.967 71 E HN 0.386 8.817 8.360 0.119 0.000 0.435 72 F N 1.552 121.523 119.950 0.035 0.000 2.650 72 F HA 0.425 4.981 4.527 0.049 0.000 0.320 72 F C -2.584 173.223 175.800 0.012 0.000 1.091 72 F CA -2.130 55.895 58.000 0.043 0.000 0.962 72 F CB 2.627 41.681 39.000 0.090 0.000 1.363 72 F HN 0.973 8.990 8.300 -0.271 0.120 0.482 73 D N 1.045 121.474 120.400 0.048 0.000 2.249 73 D HA 0.600 5.362 4.640 -0.157 -0.217 0.246 73 D C -0.513 175.785 176.300 -0.002 0.000 1.114 73 D CA 0.125 54.100 54.000 -0.042 0.000 0.854 73 D CB 0.593 41.418 40.800 0.040 0.000 1.132 73 D HN 0.099 8.620 8.370 0.251 0.000 0.461 74 E N 2.830 122.941 120.200 -0.148 0.000 2.266 74 E HA 0.312 4.706 4.350 0.072 0.000 0.268 74 E C -2.136 174.443 176.600 -0.036 0.000 0.879 74 E CA -1.889 54.461 56.400 -0.084 0.000 0.762 74 E CB 4.280 33.797 29.700 -0.304 0.000 1.199 74 E HN 0.744 8.862 8.360 -0.218 0.111 0.422 75 D N 6.163 126.583 120.400 0.034 0.000 2.274 75 D HA 0.602 5.454 4.640 0.015 -0.203 0.239 75 D C 0.605 176.930 176.300 0.042 0.000 1.104 75 D CA -1.350 52.673 54.000 0.039 0.000 0.840 75 D CB 1.037 41.883 40.800 0.076 0.000 1.100 75 D HN 0.246 8.666 8.370 0.084 0.000 0.477 76 T N 3.063 117.627 114.554 0.017 0.000 2.788 76 T HA 0.117 4.490 4.350 0.037 0.000 0.287 76 T C 1.653 176.385 174.700 0.055 0.000 1.007 76 T CA -1.702 60.416 62.100 0.030 0.000 1.005 76 T CB 2.032 70.904 68.868 0.007 0.000 1.012 76 T HN 0.688 8.810 8.240 0.000 0.118 0.530 77 L N -0.073 121.192 121.223 0.070 0.000 2.043 77 L HA -0.278 4.119 4.340 0.094 0.000 0.212 77 L C 0.649 177.540 176.870 0.034 0.000 1.075 77 L CA 2.980 57.864 54.840 0.073 0.000 0.752 77 L CB -0.549 41.579 42.059 0.115 0.000 0.891 77 L HN 0.553 8.829 8.230 0.075 0.000 0.432 78 D N -5.966 114.439 120.400 0.009 0.000 2.349 78 D HA -0.076 4.557 4.640 -0.012 0.000 0.224 78 D C 0.637 176.942 176.300 0.008 0.000 1.029 78 D CA -0.244 53.754 54.000 -0.002 0.000 0.879 78 D CB -0.236 40.561 40.800 -0.006 0.000 0.906 78 D HN -0.553 7.808 8.370 0.012 0.017 0.528 79 G N 0.239 109.048 108.800 0.016 0.000 2.134 79 G HA2 -0.432 3.542 3.960 0.024 0.000 0.209 79 G HA3 -0.432 3.534 3.960 0.011 0.000 0.209 79 G C -1.022 173.879 174.900 0.001 0.000 0.993 79 G CA -0.194 44.915 45.100 0.014 0.000 0.669 79 G HN -0.202 7.911 8.290 0.024 0.192 0.519 80 R N -0.600 119.895 120.500 -0.009 0.000 2.643 80 R HA 0.177 4.498 4.340 -0.030 0.000 0.272 80 R C -1.151 175.132 176.300 -0.029 0.000 0.995 80 R CA -1.516 54.565 56.100 -0.031 0.000 1.032 80 R CB 2.089 32.350 30.300 -0.064 0.000 1.126 80 R HN -0.392 7.877 8.270 -0.002 0.000 0.505 81 K N 3.140 123.518 120.400 -0.037 0.000 2.281 81 K HA 0.498 4.993 4.320 -0.029 -0.192 0.272 81 K C -0.348 176.213 176.600 -0.065 0.000 1.048 81 K CA -0.839 55.426 56.287 -0.037 0.000 0.898 81 K CB 0.649 33.138 32.500 -0.020 0.000 1.128 81 K HN 0.219 8.444 8.250 -0.041 0.000 0.460 82 V N 1.709 121.568 119.914 -0.092 0.000 3.166 82 V HA 0.617 4.673 4.120 -0.107 0.000 0.317 82 V C -1.551 174.439 176.094 -0.174 0.000 1.136 82 V CA -2.663 59.562 62.300 -0.124 0.000 1.035 82 V CB 3.164 34.908 31.823 -0.132 0.000 1.110 82 V HN 0.978 9.002 8.190 -0.087 0.113 0.450 83 K N 1.510 121.804 120.400 -0.177 0.000 2.263 83 K HA 0.562 4.910 4.320 -0.253 -0.181 0.272 83 K C -0.776 175.658 176.600 -0.277 0.000 1.033 83 K CA -0.309 55.851 56.287 -0.211 0.000 0.884 83 K CB 1.121 33.545 32.500 -0.127 0.000 1.107 83 K HN 0.300 8.464 8.250 -0.144 0.000 0.460 84 S N 4.971 120.372 115.700 -0.499 0.000 2.566 84 S HA 1.130 5.643 4.470 -0.269 -0.205 0.298 84 S C -1.480 172.840 174.600 -0.467 0.000 1.083 84 S CA -1.471 56.415 58.200 -0.524 0.000 0.978 84 S CB 3.394 66.144 63.200 -0.749 0.000 1.073 84 S HN 0.987 8.907 8.310 -0.648 0.000 0.491 85 I N -0.161 120.329 120.570 -0.134 0.000 2.686 85 I HA 0.341 4.619 4.170 0.180 0.000 0.295 85 I C -1.891 174.288 176.117 0.103 0.000 1.114 85 I CA -0.890 60.446 61.300 0.060 0.000 1.038 85 I CB 4.018 42.047 38.000 0.048 0.000 1.238 85 I HN 0.477 8.646 8.210 -0.068 0.000 0.420 86 I N 2.628 123.277 120.570 0.132 0.000 2.686 86 I HA 1.033 5.453 4.170 0.027 -0.233 0.295 86 I C -0.880 175.295 176.117 0.097 0.000 1.114 86 I CA -1.197 60.118 61.300 0.024 0.000 1.038 86 I CB 4.511 42.329 38.000 -0.304 0.000 1.238 86 I HN 0.544 8.890 8.210 0.228 0.000 0.420 87 T N 1.521 116.116 114.554 0.069 0.000 2.787 87 T HA 0.417 4.827 4.350 0.100 0.000 0.297 87 T C -2.446 172.284 174.700 0.050 0.000 1.221 87 T CA -2.292 59.853 62.100 0.075 0.000 1.006 87 T CB 2.493 71.401 68.868 0.067 0.000 1.328 87 T HN 0.650 8.918 8.240 0.046 0.000 0.509 88 Q N 0.955 120.782 119.800 0.044 0.000 2.214 88 Q HA 0.506 5.053 4.340 0.035 -0.186 0.251 88 Q C -0.913 175.112 176.000 0.043 0.000 0.936 88 Q CA -0.543 55.282 55.803 0.037 0.000 0.894 88 Q CB 2.516 31.270 28.738 0.026 0.000 1.252 88 Q HN 0.208 8.510 8.270 0.053 0.000 0.448 89 D N 5.607 126.034 120.400 0.045 0.000 2.378 89 D HA 0.185 4.848 4.640 0.038 0.000 0.265 89 D C -1.017 175.312 176.300 0.047 0.000 1.229 89 D CA -0.691 53.333 54.000 0.040 0.000 0.914 89 D CB 0.678 41.496 40.800 0.030 0.000 1.140 89 D HN 0.157 8.558 8.370 0.051 0.000 0.516 90 G N 3.411 112.241 108.800 0.050 0.000 2.757 90 G HA2 -0.264 3.727 3.960 0.052 0.000 0.638 90 G HA3 -0.264 3.729 3.960 0.056 0.000 0.638 90 G C -1.177 173.771 174.900 0.079 0.000 1.344 90 G CA -0.616 44.519 45.100 0.058 0.000 0.855 90 G HN -0.380 7.938 8.290 0.046 0.000 0.537 91 P HA -0.082 4.406 4.420 0.113 0.000 0.225 91 P C -1.449 175.992 177.300 0.236 0.000 1.156 91 P CA 1.598 64.780 63.100 0.136 0.000 0.787 91 P CB 0.483 32.258 31.700 0.125 0.000 0.802 92 N N -4.908 113.922 118.700 0.217 0.000 2.235 92 N HA 0.050 5.048 4.740 0.431 0.000 0.231 92 N C -1.612 173.989 175.510 0.152 0.000 1.177 92 N CA -1.264 51.931 53.050 0.243 0.000 0.874 92 N CB 0.430 39.017 38.487 0.166 0.000 1.097 92 N HN 0.327 8.796 8.380 0.148 0.000 0.518 93 K N 0.127 120.606 120.400 0.131 0.000 2.371 93 K HA 0.844 5.454 4.320 0.099 -0.230 0.251 93 K C -2.038 174.624 176.600 0.105 0.000 0.934 93 K CA -1.180 55.166 56.287 0.098 0.000 0.798 93 K CB 4.193 36.717 32.500 0.041 0.000 1.204 93 K HN -0.886 7.438 8.250 0.122 0.000 0.427 94 L N 2.851 124.142 121.223 0.114 0.000 2.356 94 L HA 0.602 5.129 4.340 0.060 -0.151 0.277 94 L C -1.538 175.365 176.870 0.055 0.000 0.996 94 L CA -1.176 53.717 54.840 0.088 0.000 0.822 94 L CB 3.262 45.405 42.059 0.140 0.000 1.256 94 L HN 0.724 9.021 8.230 0.111 0.000 0.413 95 V N 3.471 123.413 119.914 0.046 0.000 2.347 95 V HA 0.300 4.557 4.120 0.042 -0.112 0.280 95 V C -1.883 174.263 176.094 0.087 0.000 1.021 95 V CA -0.923 61.407 62.300 0.050 0.000 0.847 95 V CB 1.416 33.260 31.823 0.033 0.000 0.990 95 V HN 1.049 9.157 8.190 0.043 0.107 0.444 96 H N 9.415 128.460 119.070 -0.041 0.000 2.505 96 H HA 0.655 5.355 4.556 -0.055 -0.178 0.338 96 H C -2.090 173.197 175.328 -0.068 0.000 1.057 96 H CA -2.860 53.153 56.048 -0.059 0.000 1.202 96 H CB 3.152 32.877 29.762 -0.063 0.000 1.466 96 H HN 1.032 9.394 8.280 0.137 0.000 0.499 97 E N 8.459 128.743 120.200 0.141 0.000 2.176 97 E HA 0.744 5.229 4.350 -0.069 -0.176 0.267 97 E C -1.841 174.725 176.600 -0.056 0.000 0.893 97 E CA -2.122 54.274 56.400 -0.006 0.000 0.761 97 E CB 3.692 33.389 29.700 -0.005 0.000 1.133 97 E HN 0.770 9.254 8.360 0.206 0.000 0.409 98 Q N 7.213 126.926 119.800 -0.144 0.000 2.325 98 Q HA 0.503 4.734 4.340 -0.181 0.000 0.262 98 Q C -0.159 175.775 176.000 -0.110 0.000 0.968 98 Q CA -1.012 54.693 55.803 -0.163 0.000 0.877 98 Q CB 2.598 31.214 28.738 -0.205 0.000 1.253 98 Q HN 0.863 9.044 8.270 -0.148 0.000 0.448 99 K N 3.024 123.357 120.400 -0.111 0.000 2.646 99 K HA 0.034 4.314 4.320 -0.066 0.000 0.270 99 K C 0.357 176.903 176.600 -0.089 0.000 1.026 99 K CA -0.457 55.780 56.287 -0.084 0.000 1.043 99 K CB 1.286 33.738 32.500 -0.079 0.000 1.383 99 K HN 0.563 8.730 8.250 -0.138 0.000 0.513 100 G N -1.494 107.256 108.800 -0.084 0.000 2.500 100 G HA2 -0.214 3.687 3.960 -0.099 0.000 0.209 100 G HA3 -0.214 3.672 3.960 -0.125 0.000 0.209 100 G C -0.918 173.910 174.900 -0.120 0.000 1.283 100 G CA -0.069 44.967 45.100 -0.107 0.000 0.960 100 G HN -0.074 8.174 8.290 -0.070 0.000 0.528 101 D N 0.836 121.110 120.400 -0.209 0.000 2.218 101 D HA -0.174 4.377 4.640 -0.149 0.000 0.204 101 D C -0.373 175.776 176.300 -0.252 0.000 0.976 101 D CA 1.865 55.691 54.000 -0.290 0.000 0.853 101 D CB 0.026 40.585 40.800 -0.401 0.000 0.939 101 D HN 0.451 8.686 8.370 -0.225 0.000 0.481 102 H N -0.360 118.694 119.070 -0.027 0.000 2.448 102 H HA 0.522 5.073 4.556 -0.008 0.000 0.237 102 H C -2.262 173.060 175.328 -0.010 0.000 1.391 102 H CA -4.256 51.784 56.048 -0.013 0.000 1.477 102 H CB -0.555 29.198 29.762 -0.014 0.000 1.520 102 H HN -0.076 8.018 8.280 -0.197 0.069 0.502 103 P HA 0.268 4.886 4.420 -0.018 -0.209 0.261 103 P C -0.646 176.664 177.300 0.017 0.000 1.183 103 P CA -0.119 62.988 63.100 0.012 0.000 0.761 103 P CB 0.070 31.767 31.700 -0.004 0.000 0.785 104 T N 5.689 120.228 114.554 -0.024 0.000 2.909 104 T HA 0.660 5.150 4.350 -0.044 -0.166 0.299 104 T C -1.303 173.330 174.700 -0.112 0.000 1.073 104 T CA -0.404 61.663 62.100 -0.055 0.000 0.999 104 T CB 4.495 73.349 68.868 -0.022 0.000 1.098 104 T HN 0.413 8.623 8.240 -0.050 0.000 0.477 105 I N 4.401 124.898 120.570 -0.121 0.000 2.382 105 I HA 0.583 4.873 4.170 -0.103 -0.181 0.286 105 I C -1.731 174.302 176.117 -0.141 0.000 1.002 105 I CA -1.004 60.230 61.300 -0.111 0.000 1.135 105 I CB 2.230 40.187 38.000 -0.071 0.000 1.288 105 I HN 0.492 8.628 8.210 -0.122 0.000 0.448 106 I N 7.569 128.057 120.570 -0.137 0.000 2.389 106 I HA 0.678 4.973 4.170 -0.136 -0.207 0.288 106 I C -1.184 174.912 176.117 -0.035 0.000 0.999 106 I CA -1.272 59.959 61.300 -0.116 0.000 1.129 106 I CB 2.179 40.078 38.000 -0.169 0.000 1.288 106 I HN 1.183 9.203 8.210 -0.124 0.115 0.444 107 I N 7.839 128.372 120.570 -0.063 0.000 2.441 107 I HA 0.623 4.955 4.170 -0.021 -0.174 0.295 107 I C -1.291 174.758 176.117 -0.113 0.000 0.994 107 I CA -1.330 59.935 61.300 -0.058 0.000 1.144 107 I CB 3.095 41.057 38.000 -0.063 0.000 1.314 107 I HN 1.207 9.245 8.210 -0.089 0.119 0.445 108 R N 5.831 126.252 120.500 -0.132 0.000 2.388 108 R HA 0.617 4.915 4.340 -0.409 -0.203 0.314 108 R C -1.608 174.462 176.300 -0.382 0.000 0.959 108 R CA -1.534 54.356 56.100 -0.350 0.000 0.851 108 R CB 2.195 32.259 30.300 -0.394 0.000 1.168 108 R HN 0.835 9.072 8.270 -0.054 0.000 0.472 109 E N 5.829 125.760 120.200 -0.448 0.000 2.109 109 E HA 0.714 5.156 4.350 -0.167 -0.193 0.278 109 E C -1.350 174.926 176.600 -0.540 0.000 0.954 109 E CA -1.232 54.972 56.400 -0.327 0.000 0.779 109 E CB 2.588 32.160 29.700 -0.214 0.000 1.093 109 E HN 0.441 8.423 8.360 -0.452 0.107 0.401 110 F N 6.615 126.266 119.950 -0.498 0.000 2.440 110 F HA 0.734 4.973 4.527 -0.695 -0.129 0.328 110 F C 0.045 175.308 175.800 -0.894 0.000 1.070 110 F CA -0.802 56.708 58.000 -0.816 0.000 1.011 110 F CB 2.961 41.269 39.000 -1.153 0.000 1.226 110 F HN 0.857 8.988 8.300 -0.103 0.107 0.491 111 S N -1.026 114.409 115.700 -0.442 0.000 2.596 111 S HA 0.346 4.802 4.470 -0.023 0.000 0.270 111 S C -0.516 174.272 174.600 0.313 0.000 1.155 111 S CA -1.806 56.365 58.200 -0.048 0.000 0.827 111 S CB 2.619 65.842 63.200 0.038 0.000 1.130 111 S HN 0.615 8.766 8.310 -0.266 0.000 0.467 112 K N 1.708 122.375 120.400 0.445 0.000 2.147 112 K HA -0.172 4.472 4.320 0.540 0.000 0.205 112 K C 0.463 177.242 176.600 0.299 0.000 1.049 112 K CA 2.570 59.101 56.287 0.407 0.000 0.936 112 K CB -0.243 32.414 32.500 0.261 0.000 0.722 112 K HN 0.574 9.066 8.250 0.403 0.000 0.446 113 E N -4.084 116.266 120.200 0.250 0.000 2.460 113 E HA 0.108 4.566 4.350 0.180 0.000 0.200 113 E C -0.640 176.127 176.600 0.278 0.000 1.011 113 E CA 0.172 56.697 56.400 0.209 0.000 0.912 113 E CB 1.078 30.854 29.700 0.126 0.000 0.953 113 E HN -0.424 8.057 8.360 0.217 0.010 0.494 114 Q N -2.466 117.514 119.800 0.299 0.000 2.482 114 Q HA 0.615 5.268 4.340 0.302 -0.133 0.286 114 Q C -2.722 173.140 176.000 -0.230 0.000 1.007 114 Q CA -1.024 54.870 55.803 0.151 0.000 0.801 114 Q CB 5.343 34.098 28.738 0.028 0.000 1.455 114 Q HN 0.257 8.570 8.270 0.269 0.119 0.398 115 C N 2.470 121.479 119.300 -0.485 0.000 2.346 115 C HA 0.514 4.605 4.460 -0.930 -0.189 0.326 115 C C -2.079 172.624 174.990 -0.478 0.000 1.224 115 C CA -2.388 56.118 59.018 -0.852 0.000 1.408 115 C CB 2.158 29.041 27.740 -1.429 0.000 2.089 115 C HN 0.794 8.903 8.230 -0.202 0.000 0.456 116 V N 10.184 129.832 119.914 -0.443 0.000 2.350 116 V HA 0.346 4.488 4.120 -0.166 -0.121 0.276 116 V C -1.213 174.716 176.094 -0.276 0.000 1.028 116 V CA -0.926 61.218 62.300 -0.260 0.000 0.860 116 V CB 0.930 32.647 31.823 -0.176 0.000 0.990 116 V HN 1.121 8.876 8.190 -0.535 0.115 0.453 117 I N 9.148 129.609 120.570 -0.182 0.000 2.321 117 I HA 0.651 4.910 4.170 -0.214 -0.218 0.291 117 I C -0.486 175.572 176.117 -0.099 0.000 0.998 117 I CA -1.293 59.913 61.300 -0.157 0.000 1.227 117 I CB 1.141 39.078 38.000 -0.105 0.000 1.368 117 I HN 1.072 9.222 8.210 -0.100 0.000 0.466 118 T N 10.344 124.833 114.554 -0.109 0.000 2.770 118 T HA 0.573 5.013 4.350 -0.085 -0.140 0.283 118 T C -0.955 173.671 174.700 -0.124 0.000 0.988 118 T CA -0.211 61.829 62.100 -0.098 0.000 0.957 118 T CB 1.197 70.011 68.868 -0.090 0.000 0.930 118 T HN 1.055 9.103 8.240 -0.124 0.118 0.443 119 I N 8.152 128.625 120.570 -0.162 0.000 2.362 119 I HA 0.550 4.727 4.170 -0.255 -0.160 0.289 119 I C -1.999 173.937 176.117 -0.301 0.000 0.994 119 I CA -1.242 59.885 61.300 -0.288 0.000 1.158 119 I CB 1.956 39.669 38.000 -0.479 0.000 1.315 119 I HN 1.398 9.415 8.210 -0.130 0.115 0.451 120 K N 8.585 128.834 120.400 -0.252 0.000 2.450 120 K HA 0.802 5.211 4.320 -0.179 -0.196 0.257 120 K C -2.180 174.329 176.600 -0.150 0.000 0.953 120 K CA -1.404 54.777 56.287 -0.176 0.000 0.844 120 K CB 3.165 35.603 32.500 -0.104 0.000 1.103 120 K HN 0.923 9.034 8.250 -0.232 0.000 0.429 121 L N 8.935 130.096 121.223 -0.103 0.000 2.353 121 L HA 0.681 5.025 4.340 0.006 0.000 0.270 121 L C -0.414 176.460 176.870 0.005 0.000 1.003 121 L CA -1.320 53.518 54.840 -0.002 0.000 0.862 121 L CB 2.345 44.492 42.059 0.146 0.000 1.221 121 L HN 0.770 8.826 8.230 -0.109 0.109 0.430 122 G N 6.798 115.597 108.800 -0.001 0.000 2.602 122 G HA2 -0.604 3.354 3.960 -0.004 0.000 0.310 122 G HA3 -0.604 3.358 3.960 0.004 0.000 0.310 122 G C -0.424 174.468 174.900 -0.013 0.000 1.183 122 G CA 1.843 46.941 45.100 -0.003 0.000 0.979 122 G HN 0.427 8.715 8.290 -0.003 0.000 0.545 123 D N 3.725 124.119 120.400 -0.009 0.000 2.367 123 D HA 0.119 4.749 4.640 -0.016 0.000 0.207 123 D C -0.051 176.240 176.300 -0.014 0.000 1.034 123 D CA 0.292 54.285 54.000 -0.013 0.000 0.861 123 D CB 0.685 41.479 40.800 -0.010 0.000 0.943 123 D HN -0.084 8.283 8.370 -0.005 0.000 0.515 124 L N 1.493 122.711 121.223 -0.008 0.000 2.313 124 L HA 0.153 4.492 4.340 -0.003 0.000 0.282 124 L C -1.976 174.871 176.870 -0.037 0.000 1.092 124 L CA 0.444 55.282 54.840 -0.004 0.000 0.831 124 L CB 0.948 43.028 42.059 0.036 0.000 1.159 124 L HN 0.023 8.077 8.230 -0.004 0.173 0.442 125 V N 6.414 126.305 119.914 -0.038 0.000 2.487 125 V HA 0.844 5.131 4.120 -0.107 -0.231 0.298 125 V C -1.087 174.979 176.094 -0.046 0.000 1.028 125 V CA -1.935 60.327 62.300 -0.065 0.000 0.860 125 V CB 2.722 34.515 31.823 -0.050 0.000 0.991 125 V HN 0.155 8.334 8.190 -0.019 0.000 0.427 126 A N 8.331 131.105 122.820 -0.077 0.000 2.401 126 A HA 0.837 5.296 4.320 0.033 -0.119 0.310 126 A C -1.871 175.706 177.584 -0.013 0.000 1.075 126 A CA -1.628 50.407 52.037 -0.003 0.000 0.746 126 A CB 4.170 23.207 19.000 0.062 0.000 1.277 126 A HN 1.183 9.122 8.150 -0.152 0.119 0.425 127 T N -1.252 113.316 114.554 0.023 0.000 2.900 127 T HA 1.112 5.685 4.350 -0.026 -0.239 0.295 127 T C -0.544 174.154 174.700 -0.003 0.000 1.044 127 T CA -2.648 59.448 62.100 -0.007 0.000 0.995 127 T CB 2.775 71.626 68.868 -0.028 0.000 1.072 127 T HN 0.264 8.536 8.240 0.053 0.000 0.473 128 R N 2.785 123.274 120.500 -0.018 0.000 2.575 128 R HA 0.690 5.102 4.340 -0.115 -0.141 0.293 128 R C -1.865 174.443 176.300 0.014 0.000 0.983 128 R CA -0.734 55.339 56.100 -0.044 0.000 0.887 128 R CB 4.143 34.435 30.300 -0.014 0.000 1.184 128 R HN 0.863 9.015 8.270 -0.019 0.107 0.445 129 I N 2.832 123.366 120.570 -0.060 0.000 2.382 129 I HA 0.458 4.784 4.170 0.033 -0.136 0.286 129 I C -1.706 174.396 176.117 -0.026 0.000 1.002 129 I CA -0.973 60.319 61.300 -0.013 0.000 1.135 129 I CB 2.195 40.168 38.000 -0.045 0.000 1.288 129 I HN 1.201 9.204 8.210 -0.147 0.119 0.448 130 Y N 7.737 127.973 120.300 -0.106 0.000 2.352 130 Y HA 0.419 5.143 4.550 -0.009 -0.179 0.339 130 Y C -0.844 175.092 175.900 0.062 0.000 0.992 130 Y CA -1.883 56.201 58.100 -0.028 0.000 1.100 130 Y CB 2.202 40.640 38.460 -0.036 0.000 1.192 130 Y HN 0.786 9.184 8.280 0.197 0.000 0.458 131 K N 2.827 123.371 120.400 0.240 0.000 2.185 131 K HA 0.451 4.917 4.320 0.243 0.000 0.269 131 K C -0.760 175.999 176.600 0.264 0.000 0.987 131 K CA -1.593 54.827 56.287 0.222 0.000 0.865 131 K CB 2.632 35.196 32.500 0.106 0.000 1.090 131 K HN 1.023 9.281 8.250 0.174 0.097 0.450 132 A N 6.656 129.636 122.820 0.267 0.000 2.520 132 A HA -0.042 4.334 4.320 -0.195 -0.173 0.245 132 A C -0.068 177.512 177.584 -0.005 0.000 1.072 132 A CA 0.544 52.580 52.037 -0.002 0.000 0.761 132 A CB 0.240 19.165 19.000 -0.126 0.000 1.004 132 A HN 0.452 8.691 8.150 0.315 0.100 0.499 133 Q N 0.000 119.772 119.800 -0.047 0.000 2.315 133 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 133 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 133 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 133 Q HN 0.000 8.084 8.270 -0.114 0.118 0.481