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 2kcw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVISIRRSRH EEGEELVAIW CRSVDATHDF LSAEYRTELE DLVRSFLPEA DATA SEQUENCE PLWVAVNERD QPVGFMLLSG QHMDALFIDP DVRGCGVGRV LVEHALSMAP DATA SEQUENCE ELTTNVNEQN EQAVGFYKKV GFKVTGRSEV DDLGKPYPLL NLAYVGA 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 M HA 0.000 4.489 4.480 0.015 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.310 55.300 0.016 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 V N 5.636 125.561 119.914 0.018 0.000 3.051 2 V HA 0.208 4.340 4.120 0.019 0.000 0.306 2 V C -0.966 175.141 176.094 0.021 0.000 1.083 2 V CA -0.310 62.001 62.300 0.019 0.000 1.104 2 V CB 1.190 33.024 31.823 0.019 0.000 1.027 2 V HN 0.808 9.009 8.190 0.017 0.000 0.483 3 I N 2.695 123.278 120.570 0.022 0.000 2.686 3 I HA 0.656 5.051 4.170 0.022 -0.211 0.295 3 I C -0.572 175.558 176.117 0.022 0.000 1.114 3 I CA -1.972 59.341 61.300 0.022 0.000 1.038 3 I CB 3.325 41.338 38.000 0.022 0.000 1.238 3 I HN 0.091 8.315 8.210 0.023 0.000 0.420 4 S N 4.611 120.321 115.700 0.017 0.000 2.661 4 S HA 0.420 4.902 4.470 0.021 0.000 0.285 4 S C -2.043 172.543 174.600 -0.023 0.000 1.138 4 S CA -1.069 57.139 58.200 0.013 0.000 0.855 4 S CB 2.850 66.068 63.200 0.030 0.000 1.136 4 S HN 0.372 8.692 8.310 0.017 0.000 0.484 5 I N 0.020 120.539 120.570 -0.086 0.000 2.569 5 I HA 0.976 5.312 4.170 -0.086 -0.217 0.296 5 I C -0.258 175.842 176.117 -0.029 0.000 1.028 5 I CA -2.037 59.145 61.300 -0.196 0.000 1.082 5 I CB 2.019 39.563 38.000 -0.761 0.000 1.264 5 I HN 0.273 8.455 8.210 -0.048 0.000 0.429 6 R N 3.618 124.192 120.500 0.123 0.000 2.766 6 R HA 0.457 5.036 4.340 0.400 0.000 0.270 6 R C -1.839 174.588 176.300 0.212 0.000 1.035 6 R CA -2.213 54.031 56.100 0.241 0.000 0.911 6 R CB 2.183 32.547 30.300 0.106 0.000 1.243 6 R HN 0.634 8.969 8.270 0.108 0.000 0.460 7 R N 0.922 121.375 120.500 -0.077 0.000 2.679 7 R HA -0.045 4.116 4.340 -0.587 -0.172 0.268 7 R C 0.619 176.800 176.300 -0.197 0.000 1.044 7 R CA 0.159 56.024 56.100 -0.392 0.000 1.105 7 R CB -0.143 29.839 30.300 -0.530 0.000 0.989 7 R HN 0.429 8.673 8.270 -0.043 0.000 0.447 8 S N 2.510 118.079 115.700 -0.220 0.000 2.600 8 S HA 0.111 4.675 4.470 -0.094 -0.150 0.265 8 S C -0.122 174.364 174.600 -0.191 0.000 1.325 8 S CA 0.836 58.939 58.200 -0.161 0.000 1.002 8 S CB 0.859 63.951 63.200 -0.180 0.000 0.921 8 S HN -0.206 7.926 8.310 -0.297 0.000 0.554 9 R N 0.641 121.059 120.500 -0.137 0.000 2.674 9 R HA 0.174 4.400 4.340 -0.191 0.000 0.266 9 R C 0.858 177.102 176.300 -0.093 0.000 1.016 9 R CA -1.201 54.822 56.100 -0.128 0.000 1.062 9 R CB 1.123 31.390 30.300 -0.054 0.000 1.142 9 R HN 0.433 9.044 8.270 -0.099 -0.400 0.517 10 H N 0.937 119.945 119.070 -0.104 0.000 2.293 10 H HA -0.133 4.539 4.556 -0.132 -0.195 0.300 10 H C 2.342 177.614 175.328 -0.094 0.000 1.082 10 H CA 3.466 59.450 56.048 -0.107 0.000 1.308 10 H CB 0.362 30.071 29.762 -0.088 0.000 1.375 10 H HN 0.451 8.722 8.280 -0.016 0.000 0.495 11 E N -0.700 119.555 120.200 0.092 0.000 2.274 11 E HA -0.202 4.144 4.350 -0.007 0.000 0.194 11 E C 1.685 178.282 176.600 -0.005 0.000 0.996 11 E CA 2.481 58.891 56.400 0.017 0.000 0.840 11 E CB -0.796 28.910 29.700 0.009 0.000 0.772 11 E HN 0.555 8.988 8.360 0.123 0.000 0.491 12 E N -1.684 118.511 120.200 -0.009 0.000 2.502 12 E HA -0.046 4.296 4.350 -0.013 0.000 0.194 12 E C 1.564 178.138 176.600 -0.043 0.000 1.062 12 E CA -0.006 56.382 56.400 -0.020 0.000 0.867 12 E CB -1.148 28.542 29.700 -0.016 0.000 0.888 12 E HN 0.257 8.581 8.360 -0.003 0.035 0.510 13 G N 0.378 109.142 108.800 -0.060 0.000 2.469 13 G HA2 -0.366 3.497 3.960 -0.162 0.000 0.220 13 G HA3 -0.366 3.586 3.960 -0.102 -0.053 0.220 13 G C 0.753 175.594 174.900 -0.099 0.000 1.136 13 G CA 2.049 47.084 45.100 -0.109 0.000 0.759 13 G HN 0.277 8.338 8.290 -0.035 0.208 0.562 14 E N 0.644 120.809 120.200 -0.058 0.000 2.204 14 E HA -0.334 3.988 4.350 -0.046 0.000 0.194 14 E C 2.374 178.967 176.600 -0.011 0.000 0.989 14 E CA 3.003 59.381 56.400 -0.037 0.000 0.824 14 E CB -0.289 29.396 29.700 -0.025 0.000 0.756 14 E HN -0.206 8.115 8.360 -0.047 0.010 0.477 15 E N -0.815 119.381 120.200 -0.005 0.000 2.150 15 E HA -0.225 4.147 4.350 0.037 0.000 0.193 15 E C 2.344 178.975 176.600 0.053 0.000 0.985 15 E CA 2.862 59.278 56.400 0.027 0.000 0.814 15 E CB -0.291 29.426 29.700 0.027 0.000 0.752 15 E HN -0.328 7.896 8.360 -0.018 0.126 0.466 16 L N -1.119 120.099 121.223 -0.008 0.000 2.109 16 L HA -0.217 4.220 4.340 0.161 0.000 0.207 16 L C 2.156 179.041 176.870 0.025 0.000 1.086 16 L CA 2.757 57.573 54.840 -0.041 0.000 0.760 16 L CB -0.412 41.406 42.059 -0.402 0.000 0.910 16 L HN -0.756 7.311 8.230 -0.057 0.128 0.437 17 V N 0.227 120.125 119.914 -0.027 0.000 2.287 17 V HA -0.550 3.600 4.120 0.050 0.000 0.248 17 V C 1.939 178.158 176.094 0.209 0.000 1.053 17 V CA 4.156 66.492 62.300 0.059 0.000 1.027 17 V CB -1.359 30.453 31.823 -0.020 0.000 0.646 17 V HN 0.096 8.239 8.190 -0.078 0.000 0.447 18 A N 0.029 122.928 122.820 0.133 0.000 1.877 18 A HA -0.331 4.062 4.320 0.122 0.000 0.216 18 A C 2.157 179.829 177.584 0.146 0.000 1.186 18 A CA 3.355 55.466 52.037 0.123 0.000 0.620 18 A CB -0.821 18.223 19.000 0.074 0.000 0.822 18 A HN 0.047 8.070 8.150 0.080 0.174 0.443 19 I N -1.310 119.375 120.570 0.192 0.000 2.127 19 I HA -0.522 3.730 4.170 0.138 0.000 0.241 19 I C 1.333 177.586 176.117 0.227 0.000 1.075 19 I CA 4.555 65.985 61.300 0.218 0.000 1.334 19 I CB -0.040 38.148 38.000 0.313 0.000 1.040 19 I HN 0.098 8.311 8.210 0.188 0.110 0.405 20 W N 0.053 121.439 121.300 0.143 0.000 2.318 20 W HA -0.487 4.076 4.660 -0.163 0.000 0.313 20 W C 1.778 178.246 176.519 -0.085 0.000 1.221 20 W CA 4.263 61.558 57.345 -0.083 0.000 1.266 20 W CB -0.157 29.181 29.460 -0.202 0.000 1.150 20 W HN 0.151 8.657 8.180 0.542 0.000 0.496 21 C N -0.735 118.526 119.300 -0.064 0.000 2.413 21 C HA -0.601 3.341 4.460 -0.864 0.000 0.276 21 C C 1.988 176.796 174.990 -0.303 0.000 1.236 21 C CA 4.545 63.381 59.018 -0.303 0.000 1.735 21 C CB 0.022 27.802 27.740 0.065 0.000 2.031 21 C HN 0.436 8.797 8.230 0.326 0.064 0.474 22 R N -1.152 119.269 120.500 -0.131 0.000 2.115 22 R HA -0.277 3.995 4.340 -0.113 0.000 0.226 22 R C 2.226 178.460 176.300 -0.108 0.000 1.100 22 R CA 3.350 59.390 56.100 -0.100 0.000 0.980 22 R CB -0.604 29.675 30.300 -0.035 0.000 0.875 22 R HN 0.068 8.311 8.270 -0.045 0.000 0.445 23 S N 1.354 116.999 115.700 -0.092 0.000 2.382 23 S HA -0.294 4.175 4.470 -0.001 0.000 0.228 23 S C 1.834 176.430 174.600 -0.006 0.000 1.027 23 S CA 4.005 62.202 58.200 -0.005 0.000 0.991 23 S CB -0.158 63.152 63.200 0.183 0.000 0.823 23 S HN 0.231 8.419 8.310 -0.085 0.071 0.469 24 V N 2.863 122.613 119.914 -0.273 0.000 2.379 24 V HA -0.232 3.955 4.120 0.112 0.000 0.245 24 V C 2.075 178.058 176.094 -0.184 0.000 1.044 24 V CA 3.562 65.695 62.300 -0.279 0.000 1.036 24 V CB -0.313 30.986 31.823 -0.873 0.000 0.664 24 V HN 0.102 7.883 8.190 -0.534 0.089 0.453 25 D N 0.179 120.449 120.400 -0.216 0.000 2.178 25 D HA -0.256 4.281 4.640 -0.173 0.000 0.201 25 D C 1.305 177.520 176.300 -0.143 0.000 0.980 25 D CA 3.009 56.910 54.000 -0.165 0.000 0.842 25 D CB 0.322 41.040 40.800 -0.137 0.000 0.948 25 D HN -0.031 8.118 8.370 -0.268 0.060 0.472 26 A N -2.831 119.919 122.820 -0.116 0.000 1.975 26 A HA -0.011 4.245 4.320 -0.105 0.000 0.215 26 A C 1.247 178.753 177.584 -0.130 0.000 1.170 26 A CA 2.289 54.262 52.037 -0.106 0.000 0.656 26 A CB 0.709 19.662 19.000 -0.077 0.000 0.821 26 A HN 0.168 8.140 8.150 -0.108 0.114 0.449 27 T N -7.317 107.156 114.554 -0.136 0.000 3.080 27 T HA 0.140 4.395 4.350 -0.159 0.000 0.280 27 T C -0.855 173.711 174.700 -0.225 0.000 0.926 27 T CA 0.726 62.707 62.100 -0.197 0.000 0.883 27 T CB 1.655 70.372 68.868 -0.252 0.000 1.194 27 T HN -0.400 7.790 8.240 -0.084 0.000 0.541 28 H N 1.344 120.362 119.070 -0.087 0.000 2.549 28 H HA 0.251 5.002 4.556 0.326 0.000 0.253 28 H C -0.306 174.925 175.328 -0.162 0.000 1.170 28 H CA -0.400 55.664 56.048 0.026 0.000 0.943 28 H CB 0.423 30.186 29.762 0.002 0.000 1.849 28 H HN -0.081 8.087 8.280 -0.011 0.106 0.603 29 D N 1.378 121.544 120.400 -0.389 0.000 2.309 29 D HA -0.310 4.188 4.640 -0.237 0.000 0.212 29 D C 1.074 177.154 176.300 -0.365 0.000 0.968 29 D CA 1.920 55.681 54.000 -0.398 0.000 0.882 29 D CB -0.200 40.330 40.800 -0.451 0.000 0.918 29 D HN 0.208 8.290 8.370 -0.480 0.000 0.503 30 F N -2.593 117.325 119.950 -0.053 0.000 2.287 30 F HA -0.256 4.240 4.527 -0.050 0.000 0.301 30 F C 0.691 176.407 175.800 -0.139 0.000 1.069 30 F CA 0.584 58.536 58.000 -0.079 0.000 1.372 30 F CB -0.367 38.580 39.000 -0.088 0.000 1.056 30 F HN -0.482 7.068 8.300 -1.164 0.051 0.523 31 L N 1.003 122.234 121.223 0.012 0.000 2.638 31 L HA -0.176 4.111 4.340 -0.089 0.000 0.273 31 L C -0.302 176.594 176.870 0.043 0.000 1.147 31 L CA -0.274 54.555 54.840 -0.019 0.000 0.941 31 L CB -1.185 40.839 42.059 -0.059 0.000 1.251 31 L HN -0.138 7.945 8.230 0.028 0.164 0.479 32 S N 5.572 121.347 115.700 0.126 0.000 2.566 32 S HA -0.192 4.337 4.470 0.099 0.000 0.280 32 S C 1.265 175.958 174.600 0.154 0.000 1.343 32 S CA 0.547 58.839 58.200 0.154 0.000 1.036 32 S CB 0.990 64.325 63.200 0.225 0.000 0.866 32 S HN -0.224 8.155 8.310 0.115 0.000 0.526 33 A N 4.749 127.632 122.820 0.105 0.000 1.978 33 A HA -0.289 4.070 4.320 0.066 0.000 0.220 33 A C 2.049 179.704 177.584 0.119 0.000 1.170 33 A CA 3.214 55.303 52.037 0.086 0.000 0.636 33 A CB -0.619 18.417 19.000 0.059 0.000 0.810 33 A HN 0.702 8.904 8.150 0.087 0.000 0.448 34 E N -1.633 118.657 120.200 0.150 0.000 2.047 34 E HA -0.269 4.153 4.350 0.119 0.000 0.191 34 E C 1.990 178.734 176.600 0.240 0.000 0.987 34 E CA 3.000 59.495 56.400 0.159 0.000 0.799 34 E CB -0.433 29.350 29.700 0.138 0.000 0.752 34 E HN 0.416 8.856 8.360 0.145 0.007 0.449 35 Y N 0.756 121.127 120.300 0.119 0.000 2.293 35 Y HA -0.197 4.429 4.550 0.127 0.000 0.291 35 Y C 1.667 177.650 175.900 0.140 0.000 1.137 35 Y CA 1.117 59.304 58.100 0.144 0.000 1.202 35 Y CB -0.343 38.254 38.460 0.228 0.000 0.990 35 Y HN -0.777 7.739 8.280 0.393 0.000 0.537 36 R N -0.766 119.801 120.500 0.112 0.000 2.096 36 R HA -0.401 3.961 4.340 0.038 0.000 0.240 36 R C 2.445 178.815 176.300 0.116 0.000 1.139 36 R CA 3.481 59.623 56.100 0.070 0.000 0.952 36 R CB -0.503 29.833 30.300 0.060 0.000 0.854 36 R HN 0.507 8.785 8.270 0.190 0.105 0.436 37 T N 1.710 116.326 114.554 0.102 0.000 2.708 37 T HA -0.305 4.091 4.350 0.077 0.000 0.266 37 T C 2.119 176.850 174.700 0.050 0.000 1.037 37 T CA 4.789 66.936 62.100 0.078 0.000 1.146 37 T CB -0.572 68.339 68.868 0.072 0.000 0.865 37 T HN -0.046 8.189 8.240 0.113 0.073 0.435 38 E N 1.537 121.782 120.200 0.075 0.000 2.107 38 E HA -0.232 4.136 4.350 0.029 0.000 0.191 38 E C 2.592 179.177 176.600 -0.025 0.000 0.982 38 E CA 3.056 59.489 56.400 0.055 0.000 0.809 38 E CB -0.178 29.606 29.700 0.140 0.000 0.756 38 E HN -0.360 8.076 8.360 0.125 0.000 0.459 39 L N -0.183 120.996 121.223 -0.074 0.000 1.994 39 L HA -0.406 3.797 4.340 -0.228 0.000 0.208 39 L C 1.794 178.414 176.870 -0.415 0.000 1.071 39 L CA 3.513 58.214 54.840 -0.231 0.000 0.745 39 L CB -0.258 41.685 42.059 -0.193 0.000 0.892 39 L HN 0.374 8.583 8.230 -0.035 0.000 0.431 40 E N -0.569 119.472 120.200 -0.264 0.000 2.118 40 E HA -0.498 3.345 4.350 -0.844 0.000 0.195 40 E C 2.037 178.487 176.600 -0.250 0.000 0.992 40 E CA 3.673 59.880 56.400 -0.322 0.000 0.804 40 E CB -0.227 29.526 29.700 0.089 0.000 0.741 40 E HN 0.176 8.421 8.360 -0.012 0.109 0.458 41 D N -0.070 120.245 120.400 -0.142 0.000 2.084 41 D HA -0.277 4.312 4.640 -0.084 0.000 0.194 41 D C 2.396 178.615 176.300 -0.134 0.000 0.990 41 D CA 3.662 57.600 54.000 -0.103 0.000 0.826 41 D CB 0.147 40.914 40.800 -0.054 0.000 0.971 41 D HN -0.263 8.049 8.370 -0.097 0.000 0.453 42 L N -2.906 118.219 121.223 -0.163 0.000 2.093 42 L HA -0.049 4.233 4.340 -0.096 0.000 0.208 42 L C 1.521 178.281 176.870 -0.184 0.000 1.085 42 L CA 3.040 57.788 54.840 -0.153 0.000 0.755 42 L CB -0.358 41.611 42.059 -0.151 0.000 0.904 42 L HN -0.552 7.579 8.230 -0.166 0.000 0.435 43 V N -1.338 118.365 119.914 -0.351 0.000 2.287 43 V HA -0.425 3.541 4.120 -0.256 0.000 0.248 43 V C 2.191 178.142 176.094 -0.238 0.000 1.053 43 V CA 3.652 65.700 62.300 -0.419 0.000 1.027 43 V CB -0.514 30.689 31.823 -1.033 0.000 0.646 43 V HN 0.313 8.130 8.190 -0.446 0.106 0.447 44 R N -1.944 118.425 120.500 -0.219 0.000 2.237 44 R HA -0.272 3.984 4.340 -0.140 0.000 0.219 44 R C 1.162 177.411 176.300 -0.084 0.000 1.080 44 R CA 2.349 58.369 56.100 -0.134 0.000 0.995 44 R CB -0.107 30.129 30.300 -0.106 0.000 0.875 44 R HN 0.158 8.093 8.270 -0.260 0.180 0.462 45 S N -3.104 112.564 115.700 -0.055 0.000 2.597 45 S HA 0.080 4.534 4.470 -0.027 0.000 0.224 45 S C -0.701 173.939 174.600 0.068 0.000 0.955 45 S CA 1.163 59.357 58.200 -0.011 0.000 0.933 45 S CB 0.456 63.648 63.200 -0.013 0.000 0.788 45 S HN -0.384 7.722 8.310 -0.077 0.157 0.488 46 F N 1.114 120.977 119.950 -0.146 0.000 1.975 46 F HA 0.145 4.614 4.527 -0.095 0.000 0.259 46 F C -1.145 174.561 175.800 -0.157 0.000 1.011 46 F CA 1.730 59.649 58.000 -0.135 0.000 1.196 46 F CB 1.028 39.940 39.000 -0.147 0.000 1.427 46 F HN -0.137 7.993 8.300 0.030 0.187 0.669 47 L N -0.081 120.962 121.223 -0.300 0.000 2.042 47 L HA -0.198 3.732 4.340 -0.683 0.000 0.210 47 L C -0.587 176.052 176.870 -0.385 0.000 1.076 47 L CA 4.574 59.127 54.840 -0.478 0.000 0.749 47 L CB -2.501 39.268 42.059 -0.483 0.000 0.893 47 L HN 0.175 8.353 8.230 -0.086 0.000 0.432 48 P HA -0.123 4.225 4.420 -0.120 0.000 0.228 48 P C -0.171 177.101 177.300 -0.047 0.000 1.151 48 P CA 1.714 64.740 63.100 -0.124 0.000 0.770 48 P CB -0.111 31.540 31.700 -0.081 0.000 0.786 49 E N -5.176 114.920 120.200 -0.172 0.000 2.536 49 E HA 0.144 4.497 4.350 0.006 0.000 0.220 49 E C -0.388 176.037 176.600 -0.291 0.000 0.876 49 E CA -0.691 55.635 56.400 -0.124 0.000 1.190 49 E CB 1.997 31.663 29.700 -0.056 0.000 1.191 49 E HN -0.017 7.987 8.360 -0.296 0.179 0.557 50 A N 2.326 124.826 122.820 -0.533 0.000 2.445 50 A HA 0.146 4.154 4.320 -0.520 0.000 0.242 50 A C -1.563 175.791 177.584 -0.383 0.000 1.075 50 A CA -1.364 50.290 52.037 -0.638 0.000 0.777 50 A CB -0.073 18.165 19.000 -1.270 0.000 1.013 50 A HN -0.091 7.682 8.150 -0.627 0.000 0.493 51 P HA 0.078 4.318 4.420 -0.300 0.000 0.230 51 P C -1.972 175.191 177.300 -0.228 0.000 1.791 51 P CA -0.256 62.700 63.100 -0.239 0.000 1.020 51 P CB -2.165 29.450 31.700 -0.142 0.000 1.977 52 L N 0.756 121.833 121.223 -0.243 0.000 2.479 52 L HA 0.053 4.542 4.340 0.093 -0.093 0.249 52 L C -0.122 176.616 176.870 -0.221 0.000 1.178 52 L CA -0.499 54.290 54.840 -0.086 0.000 0.811 52 L CB 1.593 43.610 42.059 -0.070 0.000 1.187 52 L HN -0.051 7.941 8.230 -0.292 0.063 0.480 53 W N -1.965 119.384 121.300 0.081 0.000 2.702 53 W HA 0.391 5.212 4.660 0.018 -0.151 0.331 53 W C -1.121 175.445 176.519 0.079 0.000 1.049 53 W CA -0.866 56.510 57.345 0.052 0.000 1.230 53 W CB 2.805 32.300 29.460 0.059 0.000 1.408 53 W HN 0.554 8.991 8.180 0.429 0.000 0.492 54 V N -2.643 117.416 119.914 0.241 0.000 2.555 54 V HA 0.804 5.225 4.120 0.260 -0.145 0.302 54 V C -1.464 174.699 176.094 0.114 0.000 1.038 54 V CA -3.408 59.004 62.300 0.187 0.000 0.887 54 V CB 2.517 34.412 31.823 0.121 0.000 0.991 54 V HN 1.054 9.368 8.190 0.205 0.000 0.434 55 A N 5.827 128.704 122.820 0.096 0.000 2.409 55 A HA 0.400 4.888 4.320 0.006 -0.165 0.262 55 A C -0.828 176.789 177.584 0.055 0.000 1.113 55 A CA -0.602 51.462 52.037 0.045 0.000 0.790 55 A CB 0.671 19.694 19.000 0.038 0.000 1.046 55 A HN 0.744 8.854 8.150 0.140 0.124 0.496 56 V N -1.804 118.132 119.914 0.037 0.000 2.735 56 V HA 0.938 5.262 4.120 0.045 -0.177 0.310 56 V C -0.861 175.251 176.094 0.030 0.000 1.061 56 V CA -3.930 58.392 62.300 0.037 0.000 0.913 56 V CB 3.059 34.902 31.823 0.034 0.000 1.005 56 V HN 0.655 8.859 8.190 0.022 0.000 0.428 57 N N 4.096 122.814 118.700 0.030 0.000 2.328 57 N HA 0.186 5.124 4.740 0.025 -0.182 0.277 57 N C 1.117 176.641 175.510 0.023 0.000 1.286 57 N CA -1.660 51.406 53.050 0.026 0.000 0.949 57 N CB 0.958 39.461 38.487 0.026 0.000 1.136 57 N HN -0.052 8.348 8.380 0.033 0.000 0.550 58 E N -0.513 119.699 120.200 0.020 0.000 2.331 58 E HA -0.272 4.089 4.350 0.019 0.000 0.199 58 E C 1.355 177.966 176.600 0.017 0.000 1.008 58 E CA 2.278 58.689 56.400 0.018 0.000 0.843 58 E CB -0.143 29.567 29.700 0.017 0.000 0.761 58 E HN 0.501 8.873 8.360 0.020 0.000 0.507 59 R N -3.599 116.912 120.500 0.018 0.000 2.310 59 R HA 0.036 4.385 4.340 0.014 0.000 0.202 59 R C -0.491 175.819 176.300 0.017 0.000 0.933 59 R CA -0.464 55.646 56.100 0.016 0.000 1.054 59 R CB 0.212 30.522 30.300 0.016 0.000 0.985 59 R HN -0.244 8.379 8.270 0.019 -0.342 0.489 60 D N -0.623 119.789 120.400 0.019 0.000 2.697 60 D HA -0.356 4.297 4.640 0.022 0.000 0.238 60 D C -2.231 174.081 176.300 0.020 0.000 1.152 60 D CA 1.300 55.312 54.000 0.020 0.000 0.666 60 D CB -1.080 39.730 40.800 0.017 0.000 1.037 60 D HN -0.317 7.986 8.370 0.020 0.079 0.423 61 Q N -2.165 117.649 119.800 0.024 0.000 2.292 61 Q HA 0.507 4.861 4.340 0.023 0.000 0.270 61 Q C -2.621 173.402 176.000 0.038 0.000 1.024 61 Q CA -3.026 52.794 55.803 0.027 0.000 0.768 61 Q CB 3.599 32.351 28.738 0.024 0.000 1.250 61 Q HN -0.693 7.592 8.270 0.026 0.000 0.447 62 P HA 0.217 4.858 4.420 0.071 -0.179 0.271 62 P C -0.956 176.393 177.300 0.082 0.000 1.216 62 P CA 0.046 63.188 63.100 0.071 0.000 0.771 62 P CB 0.840 32.587 31.700 0.079 0.000 0.864 63 V N -4.038 115.929 119.914 0.090 0.000 3.485 63 V HA 0.485 4.654 4.120 0.082 0.000 0.280 63 V C -1.225 174.930 176.094 0.101 0.000 1.495 63 V CA -1.406 60.944 62.300 0.083 0.000 1.018 63 V CB 2.025 33.881 31.823 0.055 0.000 0.818 63 V HN 0.911 9.047 8.190 0.088 0.107 0.436 64 G N -0.761 108.120 108.800 0.135 0.000 2.559 64 G HA2 0.701 4.820 3.960 0.170 0.000 0.291 64 G HA3 0.701 4.696 3.960 0.057 0.000 0.291 64 G C -3.383 171.674 174.900 0.261 0.000 1.424 64 G CA 0.581 45.767 45.100 0.143 0.000 0.786 64 G HN -0.741 7.634 8.290 0.142 0.000 0.485 65 F N -5.118 114.918 119.950 0.144 0.000 2.662 65 F HA 1.051 5.805 4.527 0.134 -0.147 0.312 65 F C -3.136 172.779 175.800 0.191 0.000 1.113 65 F CA -2.454 55.640 58.000 0.157 0.000 0.951 65 F CB 4.510 43.599 39.000 0.149 0.000 1.344 65 F HN 0.980 9.177 8.300 -0.171 0.000 0.462 66 M N 0.526 120.380 119.600 0.423 0.000 2.371 66 M HA 0.722 5.511 4.480 0.202 -0.188 0.287 66 M C -2.800 173.768 176.300 0.447 0.000 1.149 66 M CA -2.053 53.429 55.300 0.303 0.000 0.929 66 M CB 4.544 37.236 32.600 0.155 0.000 1.683 66 M HN 0.926 9.523 8.290 0.511 0.000 0.470 67 L N 5.628 127.087 121.223 0.394 0.000 2.305 67 L HA 0.492 5.074 4.340 0.403 0.000 0.284 67 L C -2.780 174.276 176.870 0.311 0.000 1.013 67 L CA -1.490 53.579 54.840 0.382 0.000 0.819 67 L CB 2.294 44.590 42.059 0.396 0.000 1.227 67 L HN 0.587 8.902 8.230 0.310 0.101 0.417 68 L N 7.395 128.829 121.223 0.352 0.000 2.464 68 L HA 0.661 5.363 4.340 0.229 -0.225 0.266 68 L C -1.856 175.199 176.870 0.308 0.000 0.965 68 L CA -0.343 54.661 54.840 0.272 0.000 0.833 68 L CB 3.217 45.385 42.059 0.183 0.000 1.296 68 L HN 0.229 8.737 8.230 0.464 0.000 0.405 69 S N 4.268 120.123 115.700 0.259 0.000 2.607 69 S HA 0.352 4.957 4.470 0.225 0.000 0.273 69 S C 0.127 174.845 174.600 0.197 0.000 1.148 69 S CA -1.166 57.167 58.200 0.222 0.000 0.833 69 S CB 2.795 66.113 63.200 0.197 0.000 1.130 69 S HN -0.397 8.070 8.310 0.263 0.000 0.470 70 G N 2.571 111.463 108.800 0.153 0.000 2.634 70 G HA2 -0.341 3.682 3.960 0.105 0.000 0.318 70 G HA3 -0.341 3.698 3.960 0.131 0.000 0.318 70 G C -1.026 173.956 174.900 0.137 0.000 1.207 70 G CA 1.463 46.642 45.100 0.131 0.000 0.987 70 G HN 0.343 8.718 8.290 0.142 0.000 0.547 71 Q N 3.270 123.170 119.800 0.167 0.000 2.088 71 Q HA 0.122 4.540 4.340 0.130 0.000 0.270 71 Q C -2.254 173.873 176.000 0.212 0.000 0.854 71 Q CA -0.881 55.016 55.803 0.157 0.000 1.104 71 Q CB 1.020 29.831 28.738 0.122 0.000 1.251 71 Q HN 0.183 8.570 8.270 0.194 0.000 0.436 72 H N 1.898 121.040 119.070 0.120 0.000 2.887 72 H HA 0.444 5.224 4.556 0.133 -0.144 0.300 72 H C -1.850 173.560 175.328 0.137 0.000 1.038 72 H CA -1.019 55.105 56.048 0.126 0.000 1.352 72 H CB 2.163 31.992 29.762 0.112 0.000 1.473 72 H HN 0.045 8.500 8.280 0.291 0.000 0.503 73 M N 9.481 128.966 119.600 -0.191 0.000 2.775 73 M HA 0.158 4.853 4.480 0.044 -0.189 0.313 73 M C -0.656 175.516 176.300 -0.213 0.000 1.429 73 M CA -0.468 54.774 55.300 -0.097 0.000 1.494 73 M CB -0.283 32.290 32.600 -0.046 0.000 1.274 73 M HN 0.624 8.789 8.290 -0.209 0.000 0.491 74 D N 7.392 127.763 120.400 -0.049 0.000 2.144 74 D HA -0.226 4.410 4.640 -0.006 0.000 0.199 74 D C -0.590 175.792 176.300 0.137 0.000 0.984 74 D CA 2.142 56.198 54.000 0.094 0.000 0.834 74 D CB 0.741 41.736 40.800 0.326 0.000 0.955 74 D HN -0.046 8.399 8.370 0.125 0.000 0.465 75 A N -3.843 119.088 122.820 0.186 0.000 2.475 75 A HA 0.273 4.690 4.320 0.162 0.000 0.301 75 A C -2.642 174.989 177.584 0.077 0.000 1.059 75 A CA -0.795 51.389 52.037 0.246 0.000 0.710 75 A CB 2.853 22.207 19.000 0.589 0.000 1.288 75 A HN -0.831 7.396 8.150 0.180 0.032 0.408 76 L N 2.132 123.233 121.223 -0.204 0.000 2.580 76 L HA 0.818 5.209 4.340 -0.239 -0.194 0.266 76 L C -2.389 174.062 176.870 -0.698 0.000 0.955 76 L CA 0.184 54.819 54.840 -0.341 0.000 0.886 76 L CB 2.741 44.621 42.059 -0.298 0.000 1.263 76 L HN 0.257 8.211 8.230 -0.459 0.000 0.406 77 F N 4.832 124.416 119.950 -0.610 0.000 2.591 77 F HA 0.289 4.657 4.527 -0.265 0.000 0.309 77 F C -2.359 173.191 175.800 -0.417 0.000 1.098 77 F CA -0.423 57.274 58.000 -0.504 0.000 0.937 77 F CB 4.702 43.368 39.000 -0.558 0.000 1.250 77 F HN 0.501 8.406 8.300 -0.658 0.000 0.447 78 I N -1.160 119.390 120.570 -0.034 0.000 2.775 78 I HA 0.284 4.578 4.170 0.026 -0.109 0.295 78 I C -1.749 174.379 176.117 0.019 0.000 1.287 78 I CA -1.117 60.174 61.300 -0.015 0.000 1.029 78 I CB 4.629 42.589 38.000 -0.067 0.000 1.282 78 I HN -0.042 8.174 8.210 0.011 0.000 0.426 79 D N 4.989 125.416 120.400 0.045 0.000 2.520 79 D HA 0.010 4.676 4.640 0.043 0.000 0.243 79 D C -0.044 176.260 176.300 0.007 0.000 1.160 79 D CA -0.659 53.363 54.000 0.037 0.000 0.877 79 D CB 1.074 41.902 40.800 0.046 0.000 1.150 79 D HN 0.083 8.489 8.370 0.060 0.000 0.494 80 P HA -0.270 4.131 4.420 -0.031 0.000 0.218 80 P C 0.487 177.784 177.300 -0.005 0.000 1.146 80 P CA 1.722 64.812 63.100 -0.018 0.000 0.813 80 P CB 0.128 31.812 31.700 -0.027 0.000 0.778 81 D N -3.288 117.114 120.400 0.003 0.000 2.218 81 D HA -0.188 4.455 4.640 0.006 0.000 0.204 81 D C 1.178 177.486 176.300 0.014 0.000 0.976 81 D CA 2.414 56.419 54.000 0.008 0.000 0.853 81 D CB 0.353 41.159 40.800 0.011 0.000 0.939 81 D HN -0.274 8.377 8.370 0.005 -0.279 0.481 82 V N -9.790 110.134 119.914 0.015 0.000 3.432 82 V HA 0.382 4.516 4.120 0.024 0.000 0.298 82 V C 0.639 176.748 176.094 0.024 0.000 1.464 82 V CA -0.991 61.322 62.300 0.022 0.000 1.046 82 V CB 0.480 32.318 31.823 0.024 0.000 0.887 82 V HN -0.464 7.601 8.190 0.013 0.132 0.441 83 R N 1.888 122.395 120.500 0.013 0.000 2.103 83 R HA -0.323 4.015 4.340 -0.003 0.000 0.242 83 R C 2.589 178.936 176.300 0.080 0.000 1.142 83 R CA 4.048 60.156 56.100 0.013 0.000 0.960 83 R CB -0.386 29.895 30.300 -0.031 0.000 0.858 83 R HN -0.529 7.632 8.270 0.004 0.111 0.439 84 G N -3.516 105.325 108.800 0.068 0.000 2.470 84 G HA2 -0.126 3.904 3.960 0.117 0.000 0.220 84 G HA3 -0.126 3.869 3.960 0.058 0.000 0.220 84 G C 0.117 175.057 174.900 0.066 0.000 1.121 84 G CA 0.907 46.054 45.100 0.079 0.000 0.766 84 G HN 0.308 8.620 8.290 0.043 0.004 0.553 85 C N -1.355 117.976 119.300 0.053 0.000 2.491 85 C HA -0.213 4.268 4.460 0.035 0.000 0.277 85 C C 0.872 175.891 174.990 0.048 0.000 1.455 85 C CA 0.502 59.545 59.018 0.042 0.000 1.758 85 C CB 0.555 28.314 27.740 0.033 0.000 1.745 85 C HN -0.565 7.529 8.230 0.047 0.165 0.558 86 G N -1.003 107.842 108.800 0.074 0.000 2.179 86 G HA2 -0.350 3.674 3.960 0.106 0.000 0.220 86 G HA3 -0.350 3.641 3.960 0.050 0.000 0.220 86 G C 0.486 175.434 174.900 0.079 0.000 0.990 86 G CA 0.447 45.594 45.100 0.079 0.000 0.646 86 G HN -0.377 7.803 8.290 0.095 0.167 0.517 87 V N 2.199 122.151 119.914 0.064 0.000 2.469 87 V HA -0.491 3.651 4.120 0.036 0.000 0.251 87 V C 1.393 177.513 176.094 0.043 0.000 1.064 87 V CA 3.801 66.126 62.300 0.042 0.000 1.066 87 V CB -1.097 30.742 31.823 0.027 0.000 0.667 87 V HN -0.647 7.526 8.190 0.059 0.053 0.461 88 G N -1.392 107.458 108.800 0.084 0.000 2.513 88 G HA2 -0.438 3.501 3.960 -0.035 0.000 0.219 88 G HA3 -0.438 3.701 3.960 0.298 0.000 0.219 88 G C 1.234 176.213 174.900 0.132 0.000 1.160 88 G CA 2.299 47.468 45.100 0.115 0.000 0.767 88 G HN 0.086 8.428 8.290 0.112 0.015 0.571 89 R N 1.595 122.173 120.500 0.131 0.000 2.073 89 R HA -0.189 4.171 4.340 0.034 0.000 0.234 89 R C 2.507 178.828 176.300 0.035 0.000 1.134 89 R CA 2.344 58.474 56.100 0.050 0.000 0.952 89 R CB -0.474 29.836 30.300 0.016 0.000 0.850 89 R HN -0.237 8.013 8.270 0.145 0.108 0.433 90 V N 0.580 120.517 119.914 0.039 0.000 2.332 90 V HA -0.413 3.733 4.120 0.043 0.000 0.248 90 V C 2.232 178.353 176.094 0.045 0.000 1.055 90 V CA 3.984 66.308 62.300 0.039 0.000 1.038 90 V CB -0.823 31.019 31.823 0.033 0.000 0.651 90 V HN -0.405 7.754 8.190 0.046 0.058 0.450 91 L N -1.505 119.731 121.223 0.023 0.000 2.056 91 L HA -0.375 3.979 4.340 0.024 0.000 0.207 91 L C 2.502 179.388 176.870 0.026 0.000 1.078 91 L CA 3.233 58.083 54.840 0.017 0.000 0.749 91 L CB -0.445 41.606 42.059 -0.013 0.000 0.901 91 L HN 0.176 8.416 8.230 0.016 0.000 0.433 92 V N 0.885 120.801 119.914 0.004 0.000 2.343 92 V HA -0.463 3.669 4.120 0.020 0.000 0.247 92 V C 2.661 178.772 176.094 0.028 0.000 1.051 92 V CA 4.025 66.333 62.300 0.012 0.000 1.036 92 V CB -0.849 30.972 31.823 -0.004 0.000 0.654 92 V HN -0.392 7.797 8.190 -0.001 0.000 0.451 93 E N -0.244 119.972 120.200 0.027 0.000 2.106 93 E HA -0.406 3.957 4.350 0.021 0.000 0.192 93 E C 2.322 178.921 176.600 -0.001 0.000 0.984 93 E CA 3.446 59.859 56.400 0.021 0.000 0.806 93 E CB -0.336 29.378 29.700 0.022 0.000 0.750 93 E HN 0.495 8.764 8.360 0.027 0.107 0.458 94 H N 0.546 119.567 119.070 -0.082 0.000 2.319 94 H HA -0.311 4.153 4.556 -0.155 0.000 0.299 94 H C 1.933 177.140 175.328 -0.201 0.000 1.092 94 H CA 3.882 59.834 56.048 -0.159 0.000 1.302 94 H CB 0.109 29.759 29.762 -0.187 0.000 1.373 94 H HN -0.199 8.084 8.280 0.132 0.076 0.497 95 A N -1.365 121.432 122.820 -0.039 0.000 1.877 95 A HA -0.293 3.952 4.320 -0.124 0.000 0.216 95 A C 1.828 179.389 177.584 -0.039 0.000 1.186 95 A CA 3.025 55.029 52.037 -0.054 0.000 0.620 95 A CB -0.389 18.625 19.000 0.024 0.000 0.822 95 A HN -0.146 7.951 8.150 0.032 0.072 0.443 96 L N -2.612 118.611 121.223 0.001 0.000 2.131 96 L HA -0.323 4.261 4.340 0.048 -0.215 0.210 96 L C 2.740 179.578 176.870 -0.053 0.000 1.092 96 L CA 2.544 57.395 54.840 0.017 0.000 0.759 96 L CB -0.182 41.921 42.059 0.073 0.000 0.903 96 L HN 0.312 8.444 8.230 0.021 0.110 0.435 97 S N -0.876 114.752 115.700 -0.121 0.000 2.399 97 S HA -0.306 4.094 4.470 -0.117 0.000 0.231 97 S C 1.323 175.826 174.600 -0.161 0.000 1.022 97 S CA 2.780 60.882 58.200 -0.164 0.000 0.983 97 S CB -0.007 63.034 63.200 -0.265 0.000 0.803 97 S HN 0.088 8.237 8.310 -0.134 0.080 0.480 98 M N -1.518 117.975 119.600 -0.178 0.000 2.476 98 M HA -0.046 4.365 4.480 -0.114 0.000 0.262 98 M C -0.282 175.990 176.300 -0.047 0.000 1.111 98 M CA 1.025 56.251 55.300 -0.124 0.000 1.127 98 M CB 1.478 33.984 32.600 -0.157 0.000 1.376 98 M HN -0.758 7.299 8.290 -0.207 0.109 0.465 99 A N -1.464 121.338 122.820 -0.029 0.000 2.745 99 A HA 0.518 4.846 4.320 0.014 0.000 0.301 99 A C -2.328 175.261 177.584 0.008 0.000 1.188 99 A CA -2.145 49.899 52.037 0.012 0.000 0.746 99 A CB 0.748 19.779 19.000 0.052 0.000 1.207 99 A HN -0.442 7.568 8.150 -0.046 0.113 0.432 100 P HA -0.107 4.276 4.420 -0.061 0.000 0.223 100 P C -0.779 176.486 177.300 -0.058 0.000 1.151 100 P CA 1.380 64.450 63.100 -0.051 0.000 0.787 100 P CB 0.477 32.140 31.700 -0.062 0.000 0.788 101 E N -3.285 116.910 120.200 -0.009 0.000 2.411 101 E HA 0.031 4.361 4.350 -0.033 0.000 0.204 101 E C -0.829 175.818 176.600 0.078 0.000 1.059 101 E CA -1.566 54.839 56.400 0.008 0.000 1.112 101 E CB -1.124 28.586 29.700 0.017 0.000 1.168 101 E HN -0.128 8.200 8.360 0.009 0.037 0.445 102 L N 2.454 123.744 121.223 0.112 0.000 2.573 102 L HA -0.187 4.435 4.340 0.170 -0.180 0.290 102 L C -0.727 176.318 176.870 0.292 0.000 1.247 102 L CA 1.190 56.152 54.840 0.205 0.000 0.876 102 L CB 0.924 43.141 42.059 0.264 0.000 1.123 102 L HN -0.646 7.519 8.230 0.069 0.107 0.505 103 T N 0.824 115.538 114.554 0.266 0.000 2.916 103 T HA 0.698 5.369 4.350 0.374 -0.097 0.292 103 T C -1.158 173.565 174.700 0.039 0.000 1.064 103 T CA -1.724 60.529 62.100 0.255 0.000 1.011 103 T CB 3.339 72.366 68.868 0.264 0.000 1.152 103 T HN 0.682 9.043 8.240 0.201 0.000 0.510 104 T N 0.459 114.973 114.554 -0.067 0.000 2.671 104 T HA 0.636 4.867 4.350 -0.455 -0.153 0.300 104 T C -2.008 172.616 174.700 -0.127 0.000 1.238 104 T CA -1.894 60.045 62.100 -0.268 0.000 1.020 104 T CB 1.754 70.364 68.868 -0.430 0.000 1.503 104 T HN 0.822 8.994 8.240 0.060 0.104 0.497 105 N N -0.119 118.524 118.700 -0.096 0.000 2.647 105 N HA 0.745 5.571 4.740 -0.035 -0.108 0.266 105 N C -2.339 173.115 175.510 -0.094 0.000 1.373 105 N CA -1.101 51.930 53.050 -0.032 0.000 0.807 105 N CB 3.350 41.877 38.487 0.067 0.000 1.513 105 N HN -0.040 8.271 8.380 -0.115 0.000 0.505 106 V N -2.740 117.102 119.914 -0.119 0.000 3.077 106 V HA 0.144 4.177 4.120 -0.145 0.000 0.299 106 V C -2.698 173.359 176.094 -0.063 0.000 1.276 106 V CA -1.912 60.275 62.300 -0.188 0.000 0.993 106 V CB 4.234 35.751 31.823 -0.511 0.000 1.076 106 V HN 0.217 8.368 8.190 -0.066 0.000 0.434 107 N N 6.751 125.467 118.700 0.027 0.000 2.497 107 N HA -0.110 4.810 4.740 0.082 -0.131 0.268 107 N C 0.960 176.473 175.510 0.004 0.000 1.171 107 N CA 0.919 54.017 53.050 0.080 0.000 0.948 107 N CB 0.852 39.451 38.487 0.185 0.000 1.069 107 N HN 0.691 9.113 8.380 0.070 0.000 0.460 108 E N 7.737 127.931 120.200 -0.010 0.000 2.160 108 E HA -0.376 3.924 4.350 -0.084 0.000 0.195 108 E C 0.846 177.361 176.600 -0.142 0.000 0.991 108 E CA 2.659 59.019 56.400 -0.066 0.000 0.810 108 E CB 0.077 29.756 29.700 -0.036 0.000 0.742 108 E HN 0.550 8.928 8.360 0.030 0.000 0.466 109 Q N -3.925 115.776 119.800 -0.165 0.000 2.181 109 Q HA -0.254 3.754 4.340 -0.553 0.000 0.205 109 Q C 1.515 177.207 176.000 -0.513 0.000 0.980 109 Q CA 1.770 57.300 55.803 -0.455 0.000 0.862 109 Q CB 0.135 28.625 28.738 -0.413 0.000 0.905 109 Q HN -0.625 7.831 8.270 -0.059 -0.221 0.429 110 N N 0.372 118.961 118.700 -0.184 0.000 3.245 110 N HA 0.019 4.747 4.740 -0.020 0.000 0.296 110 N C -0.359 175.041 175.510 -0.184 0.000 1.254 110 N CA -1.415 51.534 53.050 -0.167 0.000 1.190 110 N CB -1.240 37.011 38.487 -0.393 0.000 1.460 110 N HN -0.494 7.788 8.380 -0.100 0.038 0.538 111 E N 2.405 122.508 120.200 -0.162 0.000 2.209 111 E HA -0.470 3.805 4.350 -0.124 0.000 0.196 111 E C 1.848 178.405 176.600 -0.071 0.000 0.993 111 E CA 3.289 59.620 56.400 -0.116 0.000 0.819 111 E CB -0.113 29.527 29.700 -0.101 0.000 0.745 111 E HN -0.336 7.835 8.360 -0.216 0.059 0.477 112 Q N -0.986 118.781 119.800 -0.055 0.000 2.050 112 Q HA -0.282 4.068 4.340 0.015 0.000 0.202 112 Q C 2.246 178.236 176.000 -0.018 0.000 0.980 112 Q CA 2.963 58.755 55.803 -0.019 0.000 0.840 112 Q CB -0.931 27.794 28.738 -0.023 0.000 0.898 112 Q HN -0.056 8.208 8.270 -0.052 -0.025 0.424 113 A N -0.631 122.102 122.820 -0.144 0.000 1.969 113 A HA -0.207 4.087 4.320 -0.044 0.000 0.218 113 A C 1.976 179.403 177.584 -0.262 0.000 1.169 113 A CA 2.925 54.830 52.037 -0.220 0.000 0.635 113 A CB -0.869 17.855 19.000 -0.460 0.000 0.810 113 A HN -0.224 8.030 8.150 -0.207 -0.227 0.445 114 V N -1.043 118.728 119.914 -0.237 0.000 2.287 114 V HA -0.524 3.445 4.120 -0.251 0.000 0.248 114 V C 2.242 178.338 176.094 0.003 0.000 1.053 114 V CA 3.981 66.187 62.300 -0.157 0.000 1.027 114 V CB -1.019 30.731 31.823 -0.122 0.000 0.646 114 V HN -0.059 7.931 8.190 -0.220 0.068 0.447 115 G N -0.890 107.930 108.800 0.034 0.000 2.421 115 G HA2 -0.332 3.661 3.960 0.055 0.000 0.216 115 G HA3 -0.332 3.666 3.960 0.063 0.000 0.216 115 G C 1.008 176.000 174.900 0.153 0.000 1.171 115 G CA 2.114 47.260 45.100 0.076 0.000 0.775 115 G HN 0.152 8.335 8.290 -0.001 0.106 0.543 116 F N 3.698 123.684 119.950 0.059 0.000 2.069 116 F HA -0.385 4.183 4.527 0.068 0.000 0.298 116 F C 1.337 177.260 175.800 0.205 0.000 1.113 116 F CA 3.722 61.791 58.000 0.116 0.000 1.214 116 F CB 0.346 39.428 39.000 0.137 0.000 0.978 116 F HN 0.073 8.441 8.300 0.293 0.108 0.474 117 Y N -2.823 117.657 120.300 0.298 0.000 2.242 117 Y HA -0.465 4.307 4.550 0.371 0.000 0.291 117 Y C 2.427 178.458 175.900 0.218 0.000 1.137 117 Y CA 2.474 60.729 58.100 0.257 0.000 1.181 117 Y CB -0.924 37.558 38.460 0.038 0.000 0.989 117 Y HN 0.360 9.027 8.280 0.645 0.000 0.527 118 K N 0.154 120.720 120.400 0.276 0.000 2.057 118 K HA -0.275 4.375 4.320 0.182 -0.221 0.207 118 K C 2.346 178.982 176.600 0.060 0.000 1.049 118 K CA 3.130 59.509 56.287 0.154 0.000 0.931 118 K CB -0.185 32.376 32.500 0.101 0.000 0.714 118 K HN -0.359 8.042 8.250 0.252 0.000 0.440 119 K N -1.973 118.427 120.400 0.001 0.000 2.063 119 K HA -0.266 4.016 4.320 -0.064 0.000 0.208 119 K C 2.460 178.981 176.600 -0.132 0.000 1.048 119 K CA 2.320 58.550 56.287 -0.095 0.000 0.928 119 K CB -0.389 31.989 32.500 -0.204 0.000 0.713 119 K HN -0.404 7.785 8.250 0.029 0.079 0.442 120 V N -4.365 115.461 119.914 -0.148 0.000 2.427 120 V HA -0.255 3.737 4.120 -0.213 0.000 0.248 120 V C 0.987 176.913 176.094 -0.280 0.000 1.051 120 V CA 1.949 64.132 62.300 -0.195 0.000 1.048 120 V CB 0.415 32.170 31.823 -0.113 0.000 0.666 120 V HN -0.115 7.935 8.190 -0.087 0.088 0.456 121 G N -4.117 104.542 108.800 -0.235 0.000 2.834 121 G HA2 -0.168 3.843 3.960 -0.017 0.000 0.217 121 G HA3 -0.168 3.693 3.960 -0.166 0.000 0.217 121 G C -1.031 173.753 174.900 -0.194 0.000 0.974 121 G CA -0.283 44.702 45.100 -0.191 0.000 0.826 121 G HN -0.239 7.932 8.290 -0.048 0.090 0.584 122 F N 1.527 121.433 119.950 -0.074 0.000 2.444 122 F HA 0.311 5.074 4.527 0.132 -0.157 0.331 122 F C -0.686 175.170 175.800 0.094 0.000 1.167 122 F CA 1.341 59.376 58.000 0.057 0.000 1.262 122 F CB 1.483 40.529 39.000 0.077 0.000 1.196 122 F HN 0.155 8.456 8.300 0.165 0.098 0.583 123 K N -0.065 120.513 120.400 0.297 0.000 2.501 123 K HA 0.267 4.683 4.320 0.160 0.000 0.252 123 K C -1.981 174.724 176.600 0.174 0.000 0.934 123 K CA -1.418 54.980 56.287 0.184 0.000 0.797 123 K CB 4.141 36.719 32.500 0.129 0.000 1.270 123 K HN 0.807 9.272 8.250 0.359 0.000 0.431 124 V N 6.972 126.959 119.914 0.121 0.000 2.637 124 V HA -0.024 4.288 4.120 0.109 -0.127 0.296 124 V C 0.611 176.758 176.094 0.089 0.000 1.046 124 V CA 0.970 63.327 62.300 0.096 0.000 1.066 124 V CB -0.193 31.665 31.823 0.060 0.000 0.968 124 V HN 0.500 8.750 8.190 0.101 0.000 0.483 125 T N 4.079 118.688 114.554 0.092 0.000 3.041 125 T HA 0.219 4.612 4.350 0.072 0.000 0.276 125 T C -0.113 174.630 174.700 0.070 0.000 0.948 125 T CA -0.259 61.892 62.100 0.084 0.000 0.885 125 T CB 1.693 70.624 68.868 0.105 0.000 1.175 125 T HN 0.740 8.922 8.240 0.099 0.117 0.529 126 G N 2.212 111.051 108.800 0.066 0.000 2.550 126 G HA2 0.220 4.207 3.960 0.045 0.000 0.293 126 G HA3 0.220 4.215 3.960 0.058 0.000 0.293 126 G C -3.022 171.905 174.900 0.047 0.000 1.402 126 G CA 0.361 45.494 45.100 0.054 0.000 0.784 126 G HN -0.416 7.916 8.290 0.070 0.000 0.482 127 R N -2.477 118.047 120.500 0.039 0.000 2.762 127 R HA 0.690 5.150 4.340 0.039 -0.096 0.271 127 R C -1.936 174.383 176.300 0.033 0.000 1.038 127 R CA -1.071 55.050 56.100 0.034 0.000 0.906 127 R CB 2.786 33.100 30.300 0.024 0.000 1.259 127 R HN 0.213 8.505 8.270 0.037 0.000 0.457 128 S N -0.980 114.739 115.700 0.032 0.000 2.595 128 S HA 0.244 4.728 4.470 0.022 0.000 0.281 128 S C -0.883 173.731 174.600 0.022 0.000 1.117 128 S CA -0.905 57.312 58.200 0.028 0.000 0.873 128 S CB 2.537 65.759 63.200 0.037 0.000 1.108 128 S HN 0.336 8.666 8.310 0.033 0.000 0.477 129 E N 0.701 120.908 120.200 0.011 0.000 2.474 129 E HA 0.025 4.379 4.350 0.006 0.000 0.194 129 E C -1.159 175.438 176.600 -0.006 0.000 1.041 129 E CA 0.799 57.200 56.400 0.002 0.000 0.874 129 E CB 0.559 30.254 29.700 -0.007 0.000 0.914 129 E HN 0.331 8.696 8.360 0.008 0.000 0.498 130 V N -8.517 111.397 119.914 0.001 0.000 3.167 130 V HA 0.668 4.860 4.120 -0.031 -0.090 0.310 130 V C -1.446 174.672 176.094 0.041 0.000 1.207 130 V CA -3.461 58.833 62.300 -0.011 0.000 1.059 130 V CB 3.619 35.416 31.823 -0.043 0.000 1.079 130 V HN -1.028 7.101 8.190 0.012 0.068 0.446 131 D N -0.276 120.164 120.400 0.066 0.000 2.154 131 D HA -0.174 4.573 4.640 0.144 -0.021 0.211 131 D C 0.076 176.435 176.300 0.098 0.000 0.977 131 D CA 3.052 57.135 54.000 0.137 0.000 0.869 131 D CB 1.536 42.494 40.800 0.265 0.000 1.022 131 D HN 0.111 8.491 8.370 0.017 0.000 0.461 132 D N -4.932 115.511 120.400 0.072 0.000 1.810 132 D HA 0.036 4.698 4.640 0.037 0.000 0.468 132 D C 0.183 176.494 176.300 0.018 0.000 1.071 132 D CA 0.813 54.841 54.000 0.047 0.000 1.103 132 D CB 1.289 42.126 40.800 0.061 0.000 1.846 132 D HN -0.035 8.373 8.370 0.063 0.000 0.522 133 L N 0.184 121.414 121.223 0.012 0.000 2.688 133 L HA 0.186 4.521 4.340 -0.008 0.000 0.234 133 L C 0.302 177.140 176.870 -0.053 0.000 1.192 133 L CA -0.175 54.656 54.840 -0.014 0.000 0.984 133 L CB -0.086 41.973 42.059 -0.000 0.000 1.232 133 L HN -0.018 8.237 8.230 0.041 0.000 0.465 134 G N -2.677 106.088 108.800 -0.058 0.000 2.184 134 G HA2 -0.307 3.613 3.960 -0.067 0.000 0.264 134 G HA3 -0.307 3.607 3.960 -0.076 0.000 0.264 134 G C -0.280 174.529 174.900 -0.151 0.000 0.975 134 G CA 0.211 45.261 45.100 -0.084 0.000 0.642 134 G HN -0.508 7.647 8.290 -0.035 0.115 0.536 135 K N -0.503 119.772 120.400 -0.209 0.000 2.401 135 K HA 0.160 4.230 4.320 -0.415 0.000 0.278 135 K C -1.496 174.849 176.600 -0.425 0.000 1.018 135 K CA -2.901 53.142 56.287 -0.406 0.000 0.981 135 K CB -0.238 31.909 32.500 -0.588 0.000 0.933 135 K HN -0.156 7.942 8.250 -0.151 0.062 0.477 136 P HA 0.174 4.467 4.420 -0.213 0.000 0.228 136 P C -1.961 175.140 177.300 -0.331 0.000 1.748 136 P CA -0.432 62.434 63.100 -0.390 0.000 0.909 136 P CB -1.001 30.513 31.700 -0.310 0.000 1.882 137 Y N -0.866 119.420 120.300 -0.024 0.000 2.748 137 Y HA 0.346 4.911 4.550 0.024 0.000 0.359 137 Y C -2.763 173.164 175.900 0.045 0.000 1.030 137 Y CA -4.217 53.902 58.100 0.032 0.000 1.169 137 Y CB 0.462 38.985 38.460 0.105 0.000 1.127 137 Y HN -0.010 8.112 8.280 -0.122 0.085 0.644 138 P HA -0.222 4.318 4.420 0.073 -0.077 0.266 138 P C -1.444 175.915 177.300 0.098 0.000 1.186 138 P CA 0.157 63.312 63.100 0.091 0.000 0.767 138 P CB 0.604 32.334 31.700 0.050 0.000 0.820 139 L N 1.778 123.049 121.223 0.080 0.000 2.334 139 L HA 0.394 4.888 4.340 0.071 -0.112 0.275 139 L C -1.546 175.349 176.870 0.041 0.000 1.036 139 L CA -1.133 53.749 54.840 0.070 0.000 0.807 139 L CB 3.284 45.394 42.059 0.086 0.000 1.231 139 L HN -0.428 7.843 8.230 0.068 0.000 0.438 140 L N 1.766 123.001 121.223 0.020 0.000 2.334 140 L HA 0.411 4.765 4.340 0.024 0.000 0.273 140 L C -1.860 175.025 176.870 0.025 0.000 1.013 140 L CA -1.508 53.339 54.840 0.012 0.000 0.816 140 L CB 2.402 44.449 42.059 -0.021 0.000 1.278 140 L HN 0.811 9.046 8.230 0.008 0.000 0.431 141 N N 1.278 120.008 118.700 0.050 0.000 2.321 141 N HA 0.647 5.583 4.740 0.078 -0.150 0.299 141 N C -1.515 174.050 175.510 0.090 0.000 1.048 141 N CA -1.076 52.023 53.050 0.082 0.000 0.836 141 N CB 3.386 41.940 38.487 0.112 0.000 1.269 141 N HN 0.512 8.812 8.380 0.049 0.109 0.486 142 L N 0.526 121.816 121.223 0.112 0.000 2.376 142 L HA 0.783 5.417 4.340 0.169 -0.193 0.258 142 L C -2.344 174.693 176.870 0.278 0.000 1.013 142 L CA -1.679 53.269 54.840 0.179 0.000 0.822 142 L CB 4.180 46.346 42.059 0.178 0.000 1.388 142 L HN 0.888 9.177 8.230 0.099 0.000 0.413 143 A N -2.212 120.817 122.820 0.349 0.000 2.401 143 A HA 0.561 5.243 4.320 0.397 -0.124 0.310 143 A C -2.176 175.654 177.584 0.410 0.000 1.075 143 A CA -2.104 50.149 52.037 0.359 0.000 0.746 143 A CB 3.916 23.039 19.000 0.205 0.000 1.277 143 A HN 0.847 9.183 8.150 0.311 0.000 0.425 144 Y N 2.473 122.812 120.300 0.065 0.000 2.537 144 Y HA -0.090 4.076 4.550 -0.640 0.000 0.339 144 Y C -0.718 175.088 175.900 -0.157 0.000 1.066 144 Y CA -0.395 57.495 58.100 -0.350 0.000 1.357 144 Y CB 0.232 38.362 38.460 -0.550 0.000 1.175 144 Y HN 0.385 8.863 8.280 0.329 0.000 0.525 145 V N 7.244 127.255 119.914 0.161 0.000 3.212 145 V HA 0.009 4.093 4.120 -0.061 0.000 0.244 145 V C 1.270 177.351 176.094 -0.022 0.000 1.151 145 V CA 0.658 62.972 62.300 0.024 0.000 1.119 145 V CB 0.951 32.809 31.823 0.059 0.000 0.838 145 V HN 0.133 8.511 8.190 0.314 0.000 0.470 146 G N 1.395 110.314 108.800 0.197 0.000 2.697 146 G HA2 -0.341 3.713 3.960 0.169 0.000 0.223 146 G HA3 -0.341 4.054 3.960 0.726 0.000 0.223 146 G C -0.104 174.870 174.900 0.122 0.000 1.083 146 G CA 0.822 46.090 45.100 0.280 0.000 0.722 146 G HN -0.018 8.502 8.290 0.519 0.081 0.604 147 A N 0.000 122.823 122.820 0.005 0.000 2.254 147 A HA 0.000 4.265 4.320 -0.091 0.000 0.244 147 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 147 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 147 A HN 0.000 7.990 8.150 -0.033 0.140 0.486