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 3e8m_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKEIKLILTD IDGVWTDGGM FYDQTGNEWK KFNTSDSAGI FWAHNKGIPV DATA SEQUENCE GILTGEKTEI VRRRAEKLKV DYLFQGVVDK LSAAEELCNE LGINLEQVAY DATA SEQUENCE IGDDLNDAKL LKRVGIAGVP ASAPFYIRRL STIFLEKRGG EGVFREFVEK DATA SEQUENCE VLGINLEDFI AVIQ 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 4.461 4.480 -0.031 0.000 0.227 1 M C 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 K N 0.190 120.578 120.400 -0.019 0.000 2.180 2 K HA 0.083 4.399 4.320 -0.007 0.000 0.251 2 K C -0.606 175.988 176.600 -0.009 0.000 1.014 2 K CA -0.476 55.806 56.287 -0.008 0.000 0.913 2 K CB 0.650 33.151 32.500 0.003 0.000 1.008 2 K HN -0.039 8.200 8.250 -0.017 0.000 0.490 3 E N 1.481 121.681 120.200 -0.001 0.000 2.493 3 E HA -0.159 4.191 4.350 0.001 0.000 0.255 3 E C -1.766 174.842 176.600 0.012 0.000 0.999 3 E CA 0.231 56.634 56.400 0.004 0.000 0.934 3 E CB 0.232 29.938 29.700 0.009 0.000 0.940 3 E HN 0.137 8.498 8.360 0.002 0.000 0.473 4 I N 5.234 125.812 120.570 0.013 0.000 2.433 4 I HA 0.186 4.661 4.170 0.036 -0.283 0.292 4 I C -0.060 176.085 176.117 0.046 0.000 1.001 4 I CA -2.561 58.756 61.300 0.029 0.000 1.119 4 I CB 1.640 39.648 38.000 0.013 0.000 1.289 4 I HN 0.230 8.445 8.210 0.008 0.000 0.438 5 K N 4.489 124.925 120.400 0.060 0.000 2.354 5 K HA 0.183 4.546 4.320 0.071 0.000 0.194 5 K C -0.857 175.806 176.600 0.105 0.000 1.045 5 K CA -0.889 55.441 56.287 0.071 0.000 1.026 5 K CB 1.713 34.247 32.500 0.057 0.000 0.866 5 K HN 0.637 8.924 8.250 0.061 0.000 0.530 6 L N -1.470 119.826 121.223 0.122 0.000 2.565 6 L HA 0.333 4.935 4.340 0.197 -0.144 0.261 6 L C -2.811 174.181 176.870 0.204 0.000 0.932 6 L CA 0.035 54.976 54.840 0.169 0.000 0.878 6 L CB 3.535 45.676 42.059 0.137 0.000 1.333 6 L HN -0.927 7.370 8.230 0.112 0.000 0.409 7 I N 4.867 125.596 120.570 0.266 0.000 2.339 7 I HA 0.507 5.056 4.170 0.341 -0.174 0.290 7 I C -1.583 174.787 176.117 0.421 0.000 0.994 7 I CA -0.977 60.531 61.300 0.347 0.000 1.191 7 I CB 1.702 39.907 38.000 0.341 0.000 1.343 7 I HN 0.085 8.463 8.210 0.279 0.000 0.458 8 L N 6.532 128.038 121.223 0.472 0.000 2.333 8 L HA 1.036 5.849 4.340 0.412 -0.226 0.269 8 L C -0.728 176.453 176.870 0.517 0.000 1.010 8 L CA -1.767 53.366 54.840 0.489 0.000 0.818 8 L CB 3.674 46.011 42.059 0.464 0.000 1.306 8 L HN 0.708 9.237 8.230 0.499 0.000 0.430 9 T N 1.259 116.033 114.554 0.367 0.000 2.982 9 T HA 0.442 4.902 4.350 -0.104 -0.173 0.321 9 T C -1.800 172.918 174.700 0.030 0.000 1.229 9 T CA -1.546 60.622 62.100 0.113 0.000 1.044 9 T CB 2.141 71.130 68.868 0.201 0.000 1.184 9 T HN 0.110 8.548 8.240 0.331 0.000 0.477 10 D N 6.362 126.721 120.400 -0.069 0.000 2.377 10 D HA 0.412 5.305 4.640 0.009 -0.247 0.245 10 D C -0.018 176.148 176.300 -0.224 0.000 1.196 10 D CA -1.032 52.938 54.000 -0.050 0.000 0.962 10 D CB 1.593 42.394 40.800 0.001 0.000 1.127 10 D HN -0.141 8.089 8.370 -0.233 0.000 0.471 11 I N -2.485 117.973 120.570 -0.187 0.000 3.325 11 I HA 0.050 3.984 4.170 -0.394 0.000 0.237 11 I C -0.027 176.118 176.117 0.046 0.000 1.068 11 I CA 0.786 61.974 61.300 -0.187 0.000 1.511 11 I CB 0.810 38.721 38.000 -0.149 0.000 1.409 11 I HN 0.217 8.362 8.210 -0.107 0.000 0.464 12 D N -0.145 120.281 120.400 0.043 0.000 2.417 12 D HA -0.194 4.493 4.640 0.078 0.000 0.250 12 D C 0.948 177.284 176.300 0.060 0.000 1.166 12 D CA 1.732 55.769 54.000 0.062 0.000 0.881 12 D CB -0.089 40.739 40.800 0.048 0.000 1.164 12 D HN -0.050 8.334 8.370 0.023 0.000 0.467 13 G N 3.158 112.000 108.800 0.069 0.000 2.199 13 G HA2 -0.375 3.660 3.960 0.045 0.000 0.254 13 G HA3 -0.375 3.844 3.960 0.037 -0.237 0.254 13 G C -0.638 174.307 174.900 0.076 0.000 0.982 13 G CA 0.929 46.062 45.100 0.054 0.000 0.632 13 G HN 0.242 8.577 8.290 0.076 0.000 0.529 14 V N -0.157 119.841 119.914 0.140 0.000 3.097 14 V HA 0.095 4.298 4.120 0.138 0.000 0.223 14 V C 0.170 176.474 176.094 0.349 0.000 1.199 14 V CA 1.991 64.416 62.300 0.208 0.000 1.260 14 V CB 0.858 32.810 31.823 0.214 0.000 1.155 14 V HN -0.388 7.828 8.190 0.158 0.069 0.509 15 W N -1.987 119.365 121.300 0.086 0.000 2.699 15 W HA 0.097 4.856 4.660 0.166 0.000 0.249 15 W C -0.212 176.403 176.519 0.160 0.000 1.280 15 W CA 0.585 58.027 57.345 0.161 0.000 1.345 15 W CB -0.016 29.578 29.460 0.223 0.000 1.128 15 W HN -0.237 8.319 8.180 0.627 0.000 0.642 16 T N -8.234 106.486 114.554 0.277 0.000 2.865 16 T HA 0.436 4.858 4.350 0.119 0.000 0.294 16 T C -1.141 173.614 174.700 0.093 0.000 1.119 16 T CA -2.857 59.322 62.100 0.131 0.000 1.007 16 T CB 2.949 71.847 68.868 0.050 0.000 1.225 16 T HN -0.915 7.430 8.240 0.264 0.053 0.515 17 D N -0.867 119.567 120.400 0.056 0.000 2.323 17 D HA -0.172 4.589 4.640 0.033 -0.101 0.239 17 D C 0.865 177.166 176.300 0.002 0.000 1.129 17 D CA -1.037 52.980 54.000 0.027 0.000 0.865 17 D CB -1.430 39.380 40.800 0.016 0.000 0.913 17 D HN 0.297 8.700 8.370 0.055 0.000 0.517 18 G N -1.657 107.149 108.800 0.010 0.000 2.176 18 G HA2 -0.372 3.593 3.960 0.007 0.000 0.253 18 G HA3 -0.372 3.577 3.960 -0.018 0.000 0.253 18 G C 0.253 175.123 174.900 -0.049 0.000 0.979 18 G CA 0.029 45.123 45.100 -0.010 0.000 0.641 18 G HN -0.220 7.994 8.290 0.030 0.094 0.530 19 G N -0.234 108.519 108.800 -0.078 0.000 2.365 19 G HA2 -0.088 3.705 3.960 -0.279 0.000 0.249 19 G HA3 -0.088 3.695 3.960 -0.295 0.000 0.249 19 G C -1.535 173.287 174.900 -0.130 0.000 1.288 19 G CA -0.108 44.861 45.100 -0.218 0.000 0.887 19 G HN -0.275 8.176 8.290 -0.047 -0.189 0.524 20 M N 3.156 122.644 119.600 -0.187 0.000 2.067 20 M HA 0.228 4.839 4.480 0.217 0.000 0.286 20 M C -0.808 175.532 176.300 0.067 0.000 0.922 20 M CA -0.909 54.433 55.300 0.071 0.000 0.937 20 M CB 2.540 35.211 32.600 0.119 0.000 1.550 20 M HN -0.253 7.862 8.290 -0.291 0.000 0.433 21 F N 3.994 124.099 119.950 0.259 0.000 2.410 21 F HA 0.208 4.803 4.527 0.114 0.000 0.349 21 F C -1.140 174.981 175.800 0.536 0.000 1.117 21 F CA -0.924 57.215 58.000 0.232 0.000 1.104 21 F CB 1.534 40.569 39.000 0.058 0.000 1.122 21 F HN -0.040 8.719 8.300 0.766 0.000 0.483 22 Y N 2.623 123.076 120.300 0.254 0.000 2.393 22 Y HA 0.359 5.271 4.550 0.359 -0.147 0.341 22 Y C -0.132 175.877 175.900 0.181 0.000 0.988 22 Y CA -3.252 54.999 58.100 0.251 0.000 1.078 22 Y CB 1.941 40.485 38.460 0.141 0.000 1.203 22 Y HN 0.148 8.685 8.280 0.430 0.000 0.453 23 D N 2.748 123.384 120.400 0.393 0.000 2.567 23 D HA 0.220 4.947 4.640 0.145 0.000 0.275 23 D C 0.569 176.984 176.300 0.192 0.000 1.195 23 D CA -1.430 52.712 54.000 0.237 0.000 1.087 23 D CB 0.789 41.763 40.800 0.291 0.000 1.165 23 D HN 0.024 8.685 8.370 0.485 0.000 0.609 24 Q N -2.959 116.923 119.800 0.137 0.000 2.403 24 Q HA 0.011 4.413 4.340 0.103 0.000 0.203 24 Q C 0.411 176.464 176.000 0.088 0.000 0.932 24 Q CA 1.264 57.127 55.803 0.101 0.000 0.945 24 Q CB 0.404 29.185 28.738 0.072 0.000 1.045 24 Q HN 0.483 8.830 8.270 0.128 0.000 0.511 25 T N -6.657 107.956 114.554 0.099 0.000 3.043 25 T HA 0.231 4.613 4.350 0.053 0.000 0.272 25 T C 0.997 175.720 174.700 0.038 0.000 0.990 25 T CA -0.282 61.858 62.100 0.066 0.000 0.897 25 T CB 1.475 70.386 68.868 0.072 0.000 1.111 25 T HN -0.439 8.220 8.240 0.131 -0.341 0.529 26 G N 1.052 109.872 108.800 0.033 0.000 2.144 26 G HA2 -0.390 3.537 3.960 -0.054 0.000 0.218 26 G HA3 -0.390 3.551 3.960 -0.031 0.000 0.218 26 G C -0.729 174.131 174.900 -0.067 0.000 0.988 26 G CA -0.350 44.733 45.100 -0.030 0.000 0.659 26 G HN -0.146 8.264 8.290 0.059 -0.086 0.522 27 N N 0.715 119.406 118.700 -0.015 0.000 2.476 27 N HA 0.153 4.764 4.740 -0.215 0.000 0.275 27 N C -1.946 173.536 175.510 -0.046 0.000 1.190 27 N CA -0.793 52.174 53.050 -0.138 0.000 0.977 27 N CB 2.112 40.466 38.487 -0.223 0.000 1.200 27 N HN -0.286 8.392 8.380 0.069 -0.256 0.515 28 E N 0.336 120.378 120.200 -0.264 0.000 2.390 28 E HA 0.744 5.585 4.350 0.467 -0.211 0.277 28 E C -1.838 174.752 176.600 -0.017 0.000 0.939 28 E CA -1.450 55.004 56.400 0.090 0.000 0.769 28 E CB 3.462 33.120 29.700 -0.070 0.000 1.251 28 E HN 0.115 8.160 8.360 -0.525 0.000 0.450 29 W N 0.387 121.761 121.300 0.123 0.000 2.962 29 W HA 0.346 5.015 4.660 0.016 0.000 0.341 29 W C -2.155 174.450 176.519 0.142 0.000 1.155 29 W CA -1.219 56.160 57.345 0.057 0.000 1.165 29 W CB 4.912 34.292 29.460 -0.133 0.000 1.435 29 W HN 0.327 9.013 8.180 0.843 0.000 0.546 30 K N -1.110 119.407 120.400 0.196 0.000 2.385 30 K HA 0.305 4.757 4.320 0.221 0.000 0.248 30 K C -1.146 175.330 176.600 -0.206 0.000 0.955 30 K CA -1.330 54.948 56.287 -0.016 0.000 0.816 30 K CB 3.400 35.673 32.500 -0.379 0.000 1.250 30 K HN -0.008 8.311 8.250 0.115 0.000 0.434 31 K N 4.694 125.007 120.400 -0.146 0.000 2.334 31 K HA 0.184 4.441 4.320 -0.106 0.000 0.265 31 K C -1.104 175.371 176.600 -0.209 0.000 1.039 31 K CA -0.690 55.528 56.287 -0.114 0.000 0.920 31 K CB 0.575 33.130 32.500 0.092 0.000 1.160 31 K HN 0.385 8.641 8.250 0.011 0.000 0.451 32 F N 3.118 123.156 119.950 0.145 0.000 2.368 32 F HA 0.322 5.117 4.527 0.166 -0.169 0.315 32 F C 0.868 176.712 175.800 0.074 0.000 1.145 32 F CA -0.912 57.168 58.000 0.134 0.000 1.095 32 F CB 1.215 40.303 39.000 0.146 0.000 1.286 32 F HN 0.128 8.456 8.300 0.046 0.000 0.530 33 N N 0.555 119.398 118.700 0.239 0.000 2.407 33 N HA 0.174 4.977 4.740 0.105 0.000 0.277 33 N C 0.669 176.211 175.510 0.054 0.000 0.995 33 N CA -0.976 52.140 53.050 0.109 0.000 0.903 33 N CB 1.801 40.329 38.487 0.068 0.000 1.218 33 N HN 0.262 8.796 8.380 0.257 0.000 0.487 34 T N 6.692 121.272 114.554 0.042 0.000 2.849 34 T HA -0.400 3.946 4.350 -0.007 0.000 0.270 34 T C 0.740 175.426 174.700 -0.023 0.000 1.066 34 T CA 2.272 64.374 62.100 0.003 0.000 1.130 34 T CB -0.176 68.696 68.868 0.007 0.000 0.864 34 T HN 0.539 8.811 8.240 0.054 0.000 0.481 35 S N 0.101 115.794 115.700 -0.011 0.000 2.387 35 S HA -0.397 4.067 4.470 -0.010 0.000 0.230 35 S C 2.270 176.857 174.600 -0.022 0.000 1.035 35 S CA 2.944 61.137 58.200 -0.011 0.000 1.014 35 S CB -0.216 62.985 63.200 0.001 0.000 0.836 35 S HN -0.340 8.277 8.310 0.002 -0.306 0.466 36 D N 0.480 120.840 120.400 -0.068 0.000 2.310 36 D HA -0.105 4.533 4.640 -0.003 0.000 0.212 36 D C 2.184 178.430 176.300 -0.090 0.000 0.965 36 D CA 2.507 56.445 54.000 -0.104 0.000 0.879 36 D CB -0.680 39.891 40.800 -0.382 0.000 0.921 36 D HN -0.342 7.967 8.370 -0.078 0.015 0.510 37 S N 1.693 117.332 115.700 -0.101 0.000 2.387 37 S HA -0.346 4.078 4.470 -0.077 0.000 0.230 37 S C 1.108 175.717 174.600 0.016 0.000 1.035 37 S CA 3.452 61.618 58.200 -0.057 0.000 1.014 37 S CB -0.102 63.063 63.200 -0.057 0.000 0.836 37 S HN -0.246 7.869 8.310 -0.100 0.135 0.466 38 A N -0.300 122.530 122.820 0.016 0.000 2.070 38 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 38 A C 1.757 179.448 177.584 0.177 0.000 1.159 38 A CA 2.468 54.536 52.037 0.052 0.000 0.656 38 A CB -0.851 18.186 19.000 0.061 0.000 0.800 38 A HN -0.437 7.694 8.150 0.003 0.021 0.453 39 G N -1.767 107.117 108.800 0.140 0.000 2.418 39 G HA2 -0.263 3.722 3.960 0.042 0.000 0.217 39 G HA3 -0.263 3.605 3.960 -0.154 0.000 0.217 39 G C 1.111 176.107 174.900 0.160 0.000 1.158 39 G CA 2.058 47.187 45.100 0.049 0.000 0.771 39 G HN -0.324 7.898 8.290 0.118 0.139 0.545 40 I N 2.460 123.156 120.570 0.209 0.000 2.252 40 I HA -0.316 3.846 4.170 -0.014 0.000 0.245 40 I C 1.119 177.152 176.117 -0.140 0.000 1.102 40 I CA 0.698 61.992 61.300 -0.010 0.000 1.385 40 I CB -1.339 36.618 38.000 -0.072 0.000 1.064 40 I HN -0.652 7.694 8.210 0.226 0.000 0.414 41 F N 2.724 122.575 119.950 -0.165 0.000 2.065 41 F HA -0.412 4.013 4.527 -0.170 0.000 0.298 41 F C 1.403 177.093 175.800 -0.184 0.000 1.112 41 F CA 4.671 62.532 58.000 -0.232 0.000 1.212 41 F CB -0.069 38.691 39.000 -0.399 0.000 0.975 41 F HN -0.369 8.011 8.300 0.134 0.000 0.476 42 W N -2.999 118.301 121.300 0.001 0.000 2.381 42 W HA -0.491 4.037 4.660 -0.220 0.000 0.301 42 W C 1.894 178.339 176.519 -0.123 0.000 1.205 42 W CA 2.789 60.077 57.345 -0.095 0.000 1.285 42 W CB -0.210 29.268 29.460 0.029 0.000 1.133 42 W HN -0.222 8.063 8.180 0.175 0.000 0.521 43 A N -0.796 122.106 122.820 0.137 0.000 1.883 43 A HA -0.459 3.934 4.320 0.122 0.000 0.217 43 A C 1.825 179.500 177.584 0.152 0.000 1.186 43 A CA 3.099 55.206 52.037 0.117 0.000 0.624 43 A CB -0.845 18.227 19.000 0.119 0.000 0.822 43 A HN -0.299 7.926 8.150 0.125 0.000 0.444 44 H N -1.487 117.566 119.070 -0.027 0.000 2.423 44 H HA -0.255 4.285 4.556 -0.027 0.000 0.297 44 H C 3.301 178.541 175.328 -0.147 0.000 1.075 44 H CA 2.313 58.315 56.048 -0.076 0.000 1.342 44 H CB 0.036 29.744 29.762 -0.089 0.000 1.395 44 H HN -0.072 8.210 8.280 0.004 0.000 0.530 45 N N 0.626 119.235 118.700 -0.152 0.000 2.149 45 N HA -0.255 4.342 4.740 -0.239 0.000 0.188 45 N C 1.018 176.513 175.510 -0.025 0.000 1.019 45 N CA 2.746 55.672 53.050 -0.207 0.000 0.857 45 N CB 0.001 38.258 38.487 -0.385 0.000 0.997 45 N HN -0.073 8.079 8.380 -0.248 0.079 0.426 46 K N -3.034 117.391 120.400 0.040 0.000 2.417 46 K HA 0.121 4.468 4.320 0.046 0.000 0.196 46 K C -0.173 176.455 176.600 0.046 0.000 1.023 46 K CA -1.315 55.004 56.287 0.053 0.000 1.122 46 K CB -0.043 32.497 32.500 0.066 0.000 0.850 46 K HN -0.687 7.490 8.250 0.057 0.108 0.521 47 G N -1.216 107.611 108.800 0.045 0.000 2.160 47 G HA2 -0.293 3.677 3.960 0.016 0.000 0.244 47 G HA3 -0.293 3.683 3.960 0.026 0.000 0.244 47 G C -0.653 174.290 174.900 0.073 0.000 1.022 47 G CA 0.283 45.406 45.100 0.038 0.000 0.741 47 G HN -0.466 7.661 8.290 0.043 0.190 0.508 48 I N 0.779 121.425 120.570 0.126 0.000 2.378 48 I HA 0.389 4.639 4.170 0.133 0.000 0.291 48 I C -2.157 174.111 176.117 0.251 0.000 0.992 48 I CA -3.282 58.112 61.300 0.157 0.000 1.154 48 I CB 1.910 39.990 38.000 0.134 0.000 1.315 48 I HN -0.262 8.035 8.210 0.145 0.000 0.448 49 P HA 0.123 4.884 4.420 0.356 -0.127 0.276 49 P C -1.763 175.752 177.300 0.358 0.000 1.244 49 P CA -1.105 62.189 63.100 0.324 0.000 0.801 49 P CB 0.973 32.882 31.700 0.348 0.000 1.006 50 V N -1.359 118.784 119.914 0.381 0.000 2.604 50 V HA 0.800 5.385 4.120 0.392 -0.230 0.305 50 V C -0.584 175.740 176.094 0.382 0.000 1.043 50 V CA -1.776 60.750 62.300 0.377 0.000 0.888 50 V CB 3.528 35.567 31.823 0.360 0.000 0.995 50 V HN 0.203 8.950 8.190 0.384 -0.327 0.429 51 G N 3.991 113.024 108.800 0.387 0.000 2.524 51 G HA2 0.806 5.178 3.960 0.354 0.000 0.310 51 G HA3 0.806 5.024 3.960 0.429 0.000 0.310 51 G C -2.479 172.556 174.900 0.225 0.000 1.279 51 G CA -1.902 43.417 45.100 0.364 0.000 0.974 51 G HN 0.388 8.906 8.290 0.381 0.000 0.484 52 I N 2.168 122.810 120.570 0.120 0.000 2.359 52 I HA 0.568 4.911 4.170 -0.052 -0.204 0.294 52 I C -1.108 175.080 176.117 0.118 0.000 0.987 52 I CA -0.913 60.376 61.300 -0.018 0.000 1.225 52 I CB 2.545 40.400 38.000 -0.242 0.000 1.366 52 I HN 0.218 8.502 8.210 0.123 0.000 0.466 53 L N 6.670 127.966 121.223 0.121 0.000 2.333 53 L HA 0.713 5.308 4.340 0.174 -0.150 0.280 53 L C -1.195 175.720 176.870 0.075 0.000 1.004 53 L CA -1.287 53.633 54.840 0.133 0.000 0.820 53 L CB 2.018 44.141 42.059 0.107 0.000 1.247 53 L HN 0.257 8.561 8.230 0.123 0.000 0.416 54 T N 1.586 116.175 114.554 0.059 0.000 2.956 54 T HA 0.517 4.891 4.350 0.041 0.000 0.312 54 T C 0.379 175.104 174.700 0.042 0.000 1.151 54 T CA -2.594 59.526 62.100 0.034 0.000 1.024 54 T CB 2.486 71.350 68.868 -0.007 0.000 1.140 54 T HN 0.046 8.334 8.240 0.079 0.000 0.473 55 G N 4.343 113.167 108.800 0.040 0.000 2.572 55 G HA2 -0.063 4.158 3.960 0.035 0.000 0.216 55 G HA3 -0.063 3.918 3.960 0.036 0.000 0.216 55 G C -0.126 174.795 174.900 0.035 0.000 1.133 55 G CA 0.550 45.672 45.100 0.036 0.000 0.791 55 G HN 0.761 9.076 8.290 0.042 0.000 0.538 56 E N 0.263 120.484 120.200 0.035 0.000 2.369 56 E HA 0.077 4.449 4.350 0.037 0.000 0.255 56 E C -1.172 175.443 176.600 0.026 0.000 1.172 56 E CA -0.846 55.575 56.400 0.035 0.000 0.932 56 E CB 1.040 30.765 29.700 0.043 0.000 1.040 56 E HN -0.757 7.600 8.360 0.034 0.024 0.454 57 K N 0.565 120.977 120.400 0.020 0.000 2.687 57 K HA 0.230 4.758 4.320 0.009 -0.203 0.249 57 K C -0.962 175.638 176.600 0.001 0.000 0.994 57 K CA -0.689 55.604 56.287 0.010 0.000 0.913 57 K CB 1.316 33.821 32.500 0.009 0.000 1.202 57 K HN 0.205 8.467 8.250 0.021 0.000 0.460 58 T N 1.784 116.337 114.554 -0.001 0.000 2.900 58 T HA 0.383 4.720 4.350 -0.022 0.000 0.303 58 T C 0.046 174.736 174.700 -0.017 0.000 1.142 58 T CA -1.739 60.355 62.100 -0.010 0.000 1.007 58 T CB 3.087 71.961 68.868 0.010 0.000 1.156 58 T HN 0.325 8.848 8.240 -0.000 -0.283 0.490 59 E N 2.041 122.220 120.200 -0.036 0.000 2.110 59 E HA -0.288 4.040 4.350 -0.036 0.000 0.193 59 E C 2.137 178.725 176.600 -0.020 0.000 0.988 59 E CA 3.108 59.484 56.400 -0.040 0.000 0.804 59 E CB -0.380 29.283 29.700 -0.063 0.000 0.745 59 E HN 0.552 8.883 8.360 -0.048 0.000 0.458 60 I N -0.473 120.094 120.570 -0.005 0.000 2.091 60 I HA -0.495 3.708 4.170 0.054 0.000 0.240 60 I C 2.167 178.366 176.117 0.136 0.000 1.046 60 I CA 3.470 64.814 61.300 0.073 0.000 1.306 60 I CB -0.483 37.576 38.000 0.099 0.000 1.018 60 I HN -0.155 8.027 8.210 -0.024 0.014 0.404 61 V N -1.919 118.061 119.914 0.109 0.000 2.591 61 V HA -0.496 3.689 4.120 0.107 0.000 0.249 61 V C 1.787 177.856 176.094 -0.042 0.000 1.053 61 V CA 3.783 66.120 62.300 0.061 0.000 1.068 61 V CB -0.384 31.461 31.823 0.037 0.000 0.689 61 V HN -0.572 7.667 8.190 0.081 0.000 0.462 62 R N -0.577 119.900 120.500 -0.038 0.000 2.091 62 R HA -0.411 3.883 4.340 -0.076 0.000 0.238 62 R C 2.197 178.461 176.300 -0.059 0.000 1.136 62 R CA 4.071 60.136 56.100 -0.059 0.000 0.959 62 R CB -0.517 29.752 30.300 -0.052 0.000 0.856 62 R HN -0.773 7.483 8.270 -0.024 0.000 0.437 63 R N -1.294 119.182 120.500 -0.040 0.000 2.092 63 R HA -0.225 4.260 4.340 -0.041 -0.170 0.231 63 R C 2.395 178.657 176.300 -0.063 0.000 1.119 63 R CA 3.132 59.209 56.100 -0.039 0.000 0.970 63 R CB -0.130 30.159 30.300 -0.018 0.000 0.864 63 R HN 0.028 8.282 8.270 -0.025 0.000 0.440 64 R N -0.649 119.787 120.500 -0.108 0.000 2.075 64 R HA -0.259 3.961 4.340 -0.200 0.000 0.232 64 R C 2.015 178.224 176.300 -0.152 0.000 1.126 64 R CA 2.271 58.229 56.100 -0.237 0.000 0.963 64 R CB -0.759 29.130 30.300 -0.686 0.000 0.858 64 R HN -0.524 7.697 8.270 -0.083 0.000 0.435 65 A N -1.534 121.206 122.820 -0.133 0.000 1.908 65 A HA -0.279 4.006 4.320 -0.057 0.000 0.218 65 A C 1.879 179.431 177.584 -0.053 0.000 1.181 65 A CA 3.175 55.159 52.037 -0.088 0.000 0.627 65 A CB -1.010 17.917 19.000 -0.121 0.000 0.818 65 A HN 0.034 8.096 8.150 -0.146 0.000 0.445 66 E N -1.263 118.902 120.200 -0.059 0.000 2.031 66 E HA -0.399 3.925 4.350 -0.043 0.000 0.193 66 E C 2.654 179.237 176.600 -0.028 0.000 0.994 66 E CA 2.838 59.212 56.400 -0.043 0.000 0.800 66 E CB -0.125 29.549 29.700 -0.044 0.000 0.752 66 E HN -0.427 7.892 8.360 -0.068 0.000 0.447 67 K N 0.520 120.899 120.400 -0.035 0.000 2.074 67 K HA -0.259 4.050 4.320 -0.019 0.000 0.209 67 K C 1.830 178.423 176.600 -0.012 0.000 1.048 67 K CA 2.419 58.691 56.287 -0.026 0.000 0.926 67 K CB -0.278 32.199 32.500 -0.038 0.000 0.713 67 K HN -0.440 7.782 8.250 -0.048 0.000 0.444 68 L N -5.291 115.929 121.223 -0.006 0.000 2.591 68 L HA 0.020 4.367 4.340 0.012 0.000 0.228 68 L C -1.093 175.809 176.870 0.053 0.000 1.133 68 L CA -0.356 54.496 54.840 0.019 0.000 0.880 68 L CB 0.281 42.359 42.059 0.032 0.000 1.033 68 L HN -0.627 7.582 8.230 -0.014 0.014 0.450 69 K N -4.679 115.749 120.400 0.046 0.000 3.096 69 K HA -0.433 3.906 4.320 0.031 0.000 0.266 69 K C -0.599 176.076 176.600 0.124 0.000 1.043 69 K CA 0.638 56.970 56.287 0.074 0.000 0.758 69 K CB -3.300 29.269 32.500 0.114 0.000 1.260 69 K HN -0.393 7.580 8.250 0.020 0.289 0.481 70 V N -1.921 118.034 119.914 0.068 0.000 2.673 70 V HA -0.334 3.864 4.120 0.130 0.000 0.303 70 V C 0.009 176.094 176.094 -0.014 0.000 1.046 70 V CA 1.604 63.948 62.300 0.073 0.000 1.126 70 V CB 0.204 32.053 31.823 0.043 0.000 0.934 70 V HN -0.462 7.728 8.190 0.041 0.025 0.487 71 D N 6.874 127.256 120.400 -0.030 0.000 2.149 71 D HA -0.154 4.280 4.640 -0.342 0.000 0.201 71 D C -0.076 175.783 176.300 -0.735 0.000 0.972 71 D CA 2.733 56.504 54.000 -0.382 0.000 0.835 71 D CB 0.872 41.444 40.800 -0.379 0.000 0.966 71 D HN -0.068 8.354 8.370 0.086 0.000 0.476 72 Y N -4.050 116.263 120.300 0.021 0.000 2.492 72 Y HA 0.098 4.547 4.550 -0.168 0.000 0.346 72 Y C -2.227 173.580 175.900 -0.155 0.000 0.997 72 Y CA -1.079 56.973 58.100 -0.080 0.000 1.025 72 Y CB 3.735 42.253 38.460 0.097 0.000 1.263 72 Y HN -0.604 7.684 8.280 0.013 0.000 0.454 73 L N 2.398 123.466 121.223 -0.258 0.000 2.441 73 L HA 0.516 4.919 4.340 -0.110 -0.129 0.270 73 L C -1.892 174.674 176.870 -0.507 0.000 0.973 73 L CA -0.228 54.461 54.840 -0.252 0.000 0.842 73 L CB 2.736 44.679 42.059 -0.193 0.000 1.239 73 L HN 0.284 8.260 8.230 -0.423 0.000 0.406 74 F N 7.100 127.060 119.950 0.016 0.000 2.477 74 F HA 0.411 4.944 4.527 0.010 0.000 0.335 74 F C -1.439 174.354 175.800 -0.013 0.000 1.130 74 F CA -0.896 57.107 58.000 0.005 0.000 0.948 74 F CB 2.652 41.654 39.000 0.004 0.000 1.154 74 F HN 0.630 9.016 8.300 0.143 0.000 0.439 75 Q N 1.523 121.395 119.800 0.121 0.000 2.378 75 Q HA 0.492 5.025 4.340 0.062 -0.156 0.276 75 Q C 0.787 176.829 176.000 0.070 0.000 1.083 75 Q CA -1.809 54.034 55.803 0.065 0.000 0.856 75 Q CB 3.353 32.102 28.738 0.018 0.000 1.383 75 Q HN 0.322 8.654 8.270 0.104 0.000 0.458 76 G N -1.021 107.807 108.800 0.046 0.000 2.258 76 G HA2 -0.454 3.687 3.960 0.032 0.000 0.274 76 G HA3 -0.454 3.528 3.960 0.037 0.000 0.274 76 G C -0.533 174.391 174.900 0.040 0.000 1.021 76 G CA 0.730 45.853 45.100 0.039 0.000 0.798 76 G HN 0.264 8.470 8.290 0.038 0.106 0.507 77 V N -0.720 119.221 119.914 0.045 0.000 2.470 77 V HA -0.199 3.935 4.120 0.023 0.000 0.276 77 V C 0.233 176.333 176.094 0.011 0.000 1.040 77 V CA 0.752 63.068 62.300 0.027 0.000 1.008 77 V CB 0.077 31.915 31.823 0.025 0.000 0.990 77 V HN -0.469 7.735 8.190 0.051 0.017 0.477 78 V N 6.991 126.905 119.914 -0.001 0.000 2.878 78 V HA -0.093 4.030 4.120 0.004 0.000 0.250 78 V C -0.505 175.580 176.094 -0.015 0.000 1.075 78 V CA 1.382 63.679 62.300 -0.003 0.000 1.096 78 V CB 0.444 32.264 31.823 -0.004 0.000 0.724 78 V HN 0.399 8.586 8.190 -0.005 0.000 0.467 79 D N 0.114 120.494 120.400 -0.033 0.000 2.358 79 D HA 0.156 4.772 4.640 -0.039 0.000 0.253 79 D C -0.024 176.230 176.300 -0.077 0.000 1.288 79 D CA -0.661 53.311 54.000 -0.047 0.000 0.950 79 D CB 0.428 41.199 40.800 -0.048 0.000 1.197 79 D HN -0.450 7.897 8.370 -0.038 0.000 0.550 80 K N 4.998 125.349 120.400 -0.081 0.000 2.097 80 K HA -0.292 3.952 4.320 -0.127 0.000 0.206 80 K C 1.784 178.270 176.600 -0.191 0.000 1.049 80 K CA 3.294 59.501 56.287 -0.134 0.000 0.933 80 K CB 0.123 32.544 32.500 -0.132 0.000 0.717 80 K HN 0.582 8.795 8.250 -0.061 0.000 0.442 81 L N -0.161 120.969 121.223 -0.155 0.000 2.017 81 L HA -0.329 3.899 4.340 -0.187 0.000 0.208 81 L C 1.408 178.193 176.870 -0.142 0.000 1.073 81 L CA 3.053 57.802 54.840 -0.151 0.000 0.745 81 L CB -0.469 41.528 42.059 -0.102 0.000 0.894 81 L HN -0.527 7.779 8.230 -0.122 -0.150 0.432 82 S N -0.419 115.208 115.700 -0.122 0.000 2.382 82 S HA -0.342 4.227 4.470 -0.110 -0.166 0.228 82 S C 2.041 176.539 174.600 -0.170 0.000 1.027 82 S CA 3.644 61.771 58.200 -0.121 0.000 0.991 82 S CB -0.101 63.042 63.200 -0.095 0.000 0.823 82 S HN -0.201 8.637 8.310 -0.107 -0.592 0.469 83 A N 0.503 123.201 122.820 -0.204 0.000 1.898 83 A HA -0.206 3.900 4.320 -0.355 0.000 0.216 83 A C 1.553 178.929 177.584 -0.347 0.000 1.181 83 A CA 2.947 54.794 52.037 -0.317 0.000 0.620 83 A CB -0.857 17.960 19.000 -0.304 0.000 0.819 83 A HN -0.256 7.787 8.150 -0.177 0.000 0.442 84 A N -1.848 120.815 122.820 -0.262 0.000 1.898 84 A HA -0.300 3.885 4.320 -0.224 0.000 0.216 84 A C 2.195 179.669 177.584 -0.183 0.000 1.181 84 A CA 3.078 54.981 52.037 -0.222 0.000 0.620 84 A CB -0.766 18.102 19.000 -0.219 0.000 0.819 84 A HN -0.106 7.899 8.150 -0.241 0.000 0.442 85 E N -1.197 118.906 120.200 -0.162 0.000 2.110 85 E HA -0.419 3.868 4.350 -0.105 0.000 0.193 85 E C 2.580 179.098 176.600 -0.138 0.000 0.988 85 E CA 3.421 59.747 56.400 -0.124 0.000 0.804 85 E CB -0.150 29.490 29.700 -0.101 0.000 0.745 85 E HN -0.157 8.030 8.360 -0.164 0.075 0.458 86 E N -0.350 119.741 120.200 -0.181 0.000 2.072 86 E HA -0.306 3.963 4.350 -0.136 0.000 0.191 86 E C 2.611 179.090 176.600 -0.201 0.000 0.985 86 E CA 2.829 59.119 56.400 -0.184 0.000 0.801 86 E CB -0.058 29.507 29.700 -0.226 0.000 0.750 86 E HN -0.213 8.024 8.360 -0.205 0.000 0.452 87 L N -0.133 120.926 121.223 -0.273 0.000 2.093 87 L HA -0.224 3.968 4.340 -0.246 0.000 0.208 87 L C 1.478 178.243 176.870 -0.176 0.000 1.085 87 L CA 2.868 57.552 54.840 -0.260 0.000 0.755 87 L CB -0.280 41.592 42.059 -0.312 0.000 0.904 87 L HN -0.445 7.594 8.230 -0.318 0.000 0.435 88 C N -1.690 117.530 119.300 -0.133 0.000 2.429 88 C HA -0.581 3.837 4.460 -0.071 0.000 0.277 88 C C 1.501 176.451 174.990 -0.067 0.000 1.262 88 C CA 5.381 64.350 59.018 -0.082 0.000 1.733 88 C CB -0.845 26.857 27.740 -0.063 0.000 2.010 88 C HN 0.055 8.200 8.230 -0.141 0.000 0.483 89 N N 0.064 118.720 118.700 -0.073 0.000 2.120 89 N HA -0.284 4.432 4.740 -0.041 0.000 0.188 89 N C 2.377 177.860 175.510 -0.045 0.000 1.024 89 N CA 3.503 56.522 53.050 -0.053 0.000 0.852 89 N CB -0.109 38.345 38.487 -0.055 0.000 1.003 89 N HN -0.259 8.068 8.380 -0.088 0.000 0.424 90 E N 1.133 121.297 120.200 -0.060 0.000 2.097 90 E HA -0.222 4.116 4.350 -0.019 0.000 0.196 90 E C 1.547 178.133 176.600 -0.023 0.000 1.000 90 E CA 2.357 58.734 56.400 -0.039 0.000 0.804 90 E CB -0.101 29.564 29.700 -0.058 0.000 0.740 90 E HN -0.344 7.966 8.360 -0.084 0.000 0.454 91 L N -3.127 118.071 121.223 -0.041 0.000 2.567 91 L HA 0.104 4.451 4.340 0.012 0.000 0.225 91 L C 0.928 177.799 176.870 0.001 0.000 1.119 91 L CA 0.078 54.911 54.840 -0.011 0.000 0.871 91 L CB 0.807 42.852 42.059 -0.023 0.000 1.036 91 L HN -0.536 7.551 8.230 -0.064 0.105 0.459 92 G N -0.827 107.968 108.800 -0.008 0.000 2.160 92 G HA2 -0.377 3.579 3.960 -0.007 0.000 0.244 92 G HA3 -0.377 3.585 3.960 0.003 0.000 0.244 92 G C -0.601 174.299 174.900 -0.001 0.000 1.022 92 G CA 0.555 45.653 45.100 -0.003 0.000 0.741 92 G HN -0.286 7.885 8.290 -0.018 0.108 0.508 93 I N -7.128 113.438 120.570 -0.006 0.000 3.264 93 I HA 0.565 4.801 4.170 0.004 -0.063 0.309 93 I C -2.722 173.390 176.117 -0.007 0.000 1.099 93 I CA -2.161 59.139 61.300 0.000 0.000 0.989 93 I CB 3.408 41.415 38.000 0.010 0.000 1.250 93 I HN -0.648 7.554 8.210 -0.014 0.000 0.478 94 N N -1.441 117.259 118.700 -0.000 0.000 2.453 94 N HA 0.266 4.998 4.740 -0.013 0.000 0.290 94 N C 0.781 176.292 175.510 0.003 0.000 1.250 94 N CA -1.321 51.726 53.050 -0.004 0.000 0.815 94 N CB 2.477 40.963 38.487 -0.002 0.000 1.381 94 N HN -0.070 8.625 8.380 0.006 -0.311 0.510 95 L N -2.105 119.117 121.223 -0.003 0.000 2.191 95 L HA -0.241 4.102 4.340 0.006 0.000 0.212 95 L C 1.857 178.743 176.870 0.027 0.000 1.103 95 L CA 2.796 57.640 54.840 0.006 0.000 0.769 95 L CB -0.262 41.792 42.059 -0.007 0.000 0.908 95 L HN 0.512 8.736 8.230 -0.009 0.000 0.438 96 E N -0.505 119.709 120.200 0.023 0.000 2.265 96 E HA -0.276 4.096 4.350 0.037 0.000 0.196 96 E C 1.578 178.200 176.600 0.038 0.000 0.996 96 E CA 2.261 58.679 56.400 0.031 0.000 0.832 96 E CB -0.448 29.265 29.700 0.022 0.000 0.756 96 E HN -0.474 8.178 8.360 0.015 -0.282 0.491 97 Q N -2.084 117.738 119.800 0.036 0.000 2.246 97 Q HA 0.132 4.495 4.340 0.038 0.000 0.202 97 Q C -0.498 175.540 176.000 0.063 0.000 0.883 97 Q CA -0.706 55.122 55.803 0.042 0.000 0.952 97 Q CB 0.301 29.059 28.738 0.034 0.000 1.078 97 Q HN -0.447 7.668 8.270 0.031 0.174 0.493 98 V N 0.116 120.077 119.914 0.078 0.000 2.472 98 V HA 0.474 4.869 4.120 0.126 -0.199 0.290 98 V C -1.785 174.409 176.094 0.168 0.000 1.037 98 V CA -1.726 60.646 62.300 0.121 0.000 0.908 98 V CB 2.255 34.143 31.823 0.108 0.000 0.985 98 V HN -0.411 7.657 8.190 0.071 0.164 0.454 99 A N 6.323 129.277 122.820 0.224 0.000 2.288 99 A HA 0.747 5.483 4.320 0.335 -0.216 0.320 99 A C -2.369 175.541 177.584 0.544 0.000 1.217 99 A CA -2.357 49.884 52.037 0.340 0.000 0.840 99 A CB 2.810 21.904 19.000 0.157 0.000 1.179 99 A HN 0.306 8.585 8.150 0.215 0.000 0.504 100 Y N 6.028 126.563 120.300 0.393 0.000 2.425 100 Y HA 0.876 5.831 4.550 0.266 -0.245 0.344 100 Y C -2.488 173.387 175.900 -0.041 0.000 0.969 100 Y CA -2.293 55.939 58.100 0.220 0.000 1.052 100 Y CB 4.168 42.699 38.460 0.118 0.000 1.215 100 Y HN 0.286 8.901 8.280 0.559 0.000 0.451 101 I N 6.998 126.998 120.570 -0.950 0.000 2.436 101 I HA 0.938 4.791 4.170 -0.925 -0.238 0.289 101 I C -2.537 172.950 176.117 -1.051 0.000 1.010 101 I CA -2.620 58.056 61.300 -1.039 0.000 1.098 101 I CB 3.433 40.789 38.000 -1.073 0.000 1.266 101 I HN -0.240 7.499 8.210 -0.786 0.000 0.434 102 G N 5.512 113.919 108.800 -0.655 0.000 2.708 102 G HA2 0.564 4.359 3.960 -0.275 0.000 0.289 102 G HA3 0.564 4.402 3.960 -0.204 0.000 0.289 102 G C -2.755 172.070 174.900 -0.125 0.000 1.416 102 G CA 0.126 45.038 45.100 -0.313 0.000 0.829 102 G HN -0.128 7.860 8.290 -0.505 0.000 0.480 103 D N -4.193 116.187 120.400 -0.034 0.000 2.525 103 D HA 0.208 4.826 4.640 -0.037 0.000 0.231 103 D C -1.856 174.451 176.300 0.012 0.000 1.216 103 D CA -0.407 53.582 54.000 -0.019 0.000 0.813 103 D CB 2.175 42.968 40.800 -0.012 0.000 1.108 103 D HN -0.374 8.197 8.370 -0.002 -0.202 0.524 104 D N -1.095 119.334 120.400 0.048 0.000 2.812 104 D HA 0.230 4.912 4.640 0.069 0.000 0.318 104 D C 0.651 177.015 176.300 0.107 0.000 1.234 104 D CA -1.288 52.756 54.000 0.073 0.000 0.989 104 D CB 3.087 43.925 40.800 0.063 0.000 1.442 104 D HN -0.426 8.284 8.370 0.061 -0.303 0.537 105 L N 0.153 121.453 121.223 0.128 0.000 2.013 105 L HA -0.323 4.102 4.340 0.141 0.000 0.212 105 L C 1.314 178.230 176.870 0.077 0.000 1.073 105 L CA 3.849 58.759 54.840 0.117 0.000 0.753 105 L CB -0.270 41.847 42.059 0.097 0.000 0.890 105 L HN 0.411 8.721 8.230 0.132 0.000 0.432 106 N N -4.152 114.589 118.700 0.069 0.000 2.521 106 N HA -0.182 4.581 4.740 0.039 0.000 0.188 106 N C 0.581 176.132 175.510 0.067 0.000 1.146 106 N CA 1.671 54.753 53.050 0.054 0.000 0.893 106 N CB -1.779 36.734 38.487 0.044 0.000 0.975 106 N HN 0.104 8.527 8.380 0.072 0.000 0.451 107 D N -0.650 119.813 120.400 0.105 0.000 2.366 107 D HA 0.095 4.844 4.640 0.181 0.000 0.205 107 D C 0.677 177.058 176.300 0.136 0.000 1.022 107 D CA 2.091 56.195 54.000 0.174 0.000 0.868 107 D CB 0.753 41.695 40.800 0.237 0.000 0.953 107 D HN -0.168 8.091 8.370 0.105 0.173 0.514 108 A N 0.954 123.827 122.820 0.090 0.000 1.877 108 A HA -0.420 3.951 4.320 0.085 0.000 0.216 108 A C 1.357 178.969 177.584 0.045 0.000 1.186 108 A CA 3.541 55.621 52.037 0.072 0.000 0.620 108 A CB -0.614 18.420 19.000 0.058 0.000 0.822 108 A HN -0.503 7.695 8.150 0.081 0.000 0.443 109 K N -2.610 117.802 120.400 0.019 0.000 2.057 109 K HA -0.319 4.001 4.320 0.000 0.000 0.207 109 K C 1.740 178.330 176.600 -0.017 0.000 1.049 109 K CA 2.778 59.063 56.287 -0.004 0.000 0.931 109 K CB -0.415 32.072 32.500 -0.020 0.000 0.714 109 K HN 0.081 8.341 8.250 0.017 0.000 0.440 110 L N -1.232 119.964 121.223 -0.044 0.000 2.056 110 L HA -0.185 4.091 4.340 -0.107 0.000 0.207 110 L C 1.807 178.680 176.870 0.006 0.000 1.078 110 L CA 2.214 56.991 54.840 -0.106 0.000 0.749 110 L CB -0.254 41.602 42.059 -0.338 0.000 0.901 110 L HN -0.749 7.454 8.230 -0.044 0.000 0.433 111 L N -1.924 119.368 121.223 0.116 0.000 2.079 111 L HA -0.413 4.083 4.340 0.261 0.000 0.210 111 L C 2.218 179.149 176.870 0.102 0.000 1.081 111 L CA 2.989 57.935 54.840 0.177 0.000 0.752 111 L CB -0.606 41.549 42.059 0.160 0.000 0.896 111 L HN -0.181 8.124 8.230 0.124 0.000 0.433 112 K N -4.437 115.999 120.400 0.060 0.000 2.439 112 K HA -0.165 4.183 4.320 0.046 0.000 0.197 112 K C 1.241 177.862 176.600 0.034 0.000 1.041 112 K CA 2.036 58.348 56.287 0.041 0.000 0.970 112 K CB 0.096 32.610 32.500 0.024 0.000 0.773 112 K HN -0.604 7.663 8.250 0.051 0.013 0.479 113 R N -3.321 117.197 120.500 0.029 0.000 2.307 113 R HA 0.117 4.467 4.340 0.016 0.000 0.200 113 R C 0.311 176.630 176.300 0.031 0.000 0.893 113 R CA -0.339 55.771 56.100 0.017 0.000 1.042 113 R CB 1.244 31.538 30.300 -0.009 0.000 1.059 113 R HN -0.439 7.683 8.270 0.030 0.166 0.530 114 V N -5.278 114.672 119.914 0.061 0.000 3.083 114 V HA 0.252 4.561 4.120 0.063 -0.151 0.306 114 V C 0.754 176.903 176.094 0.090 0.000 1.077 114 V CA -1.179 61.173 62.300 0.086 0.000 1.073 114 V CB 0.775 32.690 31.823 0.153 0.000 1.081 114 V HN -0.846 7.389 8.190 0.075 0.000 0.474 115 G N 0.692 109.546 108.800 0.090 0.000 2.418 115 G HA2 -0.155 4.033 3.960 0.061 0.000 0.217 115 G HA3 -0.155 4.032 3.960 0.068 -0.186 0.217 115 G C -0.692 174.264 174.900 0.093 0.000 1.158 115 G CA 1.633 46.779 45.100 0.076 0.000 0.771 115 G HN -0.116 8.229 8.290 0.091 0.000 0.545 116 I N -0.517 120.137 120.570 0.140 0.000 2.512 116 I HA 0.386 4.642 4.170 0.144 0.000 0.287 116 I C -2.867 173.429 176.117 0.298 0.000 1.069 116 I CA -1.105 60.300 61.300 0.175 0.000 1.056 116 I CB 3.095 41.163 38.000 0.114 0.000 1.229 116 I HN -0.735 7.574 8.210 0.164 0.000 0.429 117 A N 6.492 129.463 122.820 0.252 0.000 2.292 117 A HA 0.984 5.620 4.320 0.240 -0.172 0.319 117 A C -1.003 176.700 177.584 0.198 0.000 1.206 117 A CA -2.298 49.870 52.037 0.218 0.000 0.835 117 A CB 2.787 21.873 19.000 0.142 0.000 1.164 117 A HN 0.311 8.580 8.150 0.199 0.000 0.505 118 G N 0.768 109.530 108.800 -0.065 0.000 2.495 118 G HA2 0.839 4.799 3.960 0.000 0.000 0.318 118 G HA3 0.839 4.409 3.960 -0.649 0.000 0.318 118 G C -2.737 171.976 174.900 -0.312 0.000 1.257 118 G CA -1.213 43.733 45.100 -0.256 0.000 0.962 118 G HN 0.434 8.583 8.290 -0.235 0.000 0.483 119 V N 2.472 122.287 119.914 -0.164 0.000 2.623 119 V HA 0.565 4.771 4.120 -0.168 -0.187 0.304 119 V C -2.100 173.937 176.094 -0.095 0.000 1.054 119 V CA -3.460 58.764 62.300 -0.127 0.000 0.882 119 V CB 3.842 35.630 31.823 -0.058 0.000 1.002 119 V HN -0.505 7.627 8.190 -0.097 0.000 0.424 120 P HA 0.060 4.433 4.420 -0.080 0.000 0.270 120 P C -0.216 177.060 177.300 -0.039 0.000 1.223 120 P CA -0.365 62.697 63.100 -0.063 0.000 0.785 120 P CB 0.488 32.168 31.700 -0.034 0.000 0.923 121 A N 1.369 124.164 122.820 -0.042 0.000 2.070 121 A HA -0.239 4.102 4.320 0.036 0.000 0.220 121 A C 1.039 178.633 177.584 0.017 0.000 1.159 121 A CA 2.799 54.837 52.037 0.003 0.000 0.656 121 A CB -0.193 18.804 19.000 -0.005 0.000 0.800 121 A HN -0.051 8.060 8.150 -0.066 0.000 0.453 122 S N -3.044 112.656 115.700 -0.000 0.000 2.562 122 S HA -0.118 4.355 4.470 0.004 0.000 0.221 122 S C 0.486 175.080 174.600 -0.011 0.000 0.975 122 S CA 0.423 58.622 58.200 -0.001 0.000 0.918 122 S CB -0.535 62.665 63.200 -0.001 0.000 0.772 122 S HN -0.119 8.148 8.310 -0.008 0.038 0.531 123 A N 4.609 127.417 122.820 -0.019 0.000 2.346 123 A HA 0.228 4.525 4.320 -0.038 0.000 0.252 123 A C -2.434 175.108 177.584 -0.071 0.000 1.089 123 A CA -1.406 50.606 52.037 -0.041 0.000 0.797 123 A CB -0.694 18.279 19.000 -0.045 0.000 1.047 123 A HN -0.621 7.469 8.150 -0.016 0.050 0.494 124 P HA 0.033 4.331 4.420 -0.202 0.000 0.269 124 P C -0.084 177.043 177.300 -0.288 0.000 1.209 124 P CA -0.416 62.511 63.100 -0.287 0.000 0.776 124 P CB 0.618 31.979 31.700 -0.564 0.000 0.876 125 F N 3.776 123.504 119.950 -0.370 0.000 2.091 125 F HA -0.397 4.062 4.527 -0.114 0.000 0.299 125 F C 0.220 175.933 175.800 -0.145 0.000 1.103 125 F CA 4.277 62.157 58.000 -0.201 0.000 1.228 125 F CB -0.039 38.889 39.000 -0.120 0.000 0.984 125 F HN 0.235 8.516 8.300 -0.031 0.000 0.477 126 Y N -7.740 112.374 120.300 -0.310 0.000 2.583 126 Y HA -0.130 4.045 4.550 -0.626 0.000 0.293 126 Y C 0.446 176.202 175.900 -0.239 0.000 1.157 126 Y CA -0.213 57.619 58.100 -0.446 0.000 1.315 126 Y CB -1.608 36.744 38.460 -0.179 0.000 1.021 126 Y HN -0.302 7.371 8.280 -1.011 0.000 0.536 127 I N -0.262 120.243 120.570 -0.108 0.000 2.628 127 I HA -0.263 3.929 4.170 0.036 0.000 0.255 127 I C 1.733 177.808 176.117 -0.069 0.000 1.119 127 I CA 0.094 61.378 61.300 -0.026 0.000 1.448 127 I CB -0.708 37.286 38.000 -0.010 0.000 1.133 127 I HN -0.677 7.344 8.210 -0.283 0.020 0.438 128 R N 0.581 121.019 120.500 -0.103 0.000 2.127 128 R HA -0.390 3.939 4.340 -0.019 0.000 0.238 128 R C 2.855 179.127 176.300 -0.048 0.000 1.134 128 R CA 4.023 60.096 56.100 -0.045 0.000 0.975 128 R CB -0.456 29.849 30.300 0.009 0.000 0.865 128 R HN -0.076 8.112 8.270 -0.137 0.000 0.447 129 R N -2.606 117.804 120.500 -0.151 0.000 2.139 129 R HA -0.293 4.019 4.340 -0.046 0.000 0.243 129 R C 1.622 177.893 176.300 -0.048 0.000 1.145 129 R CA 2.810 58.828 56.100 -0.136 0.000 0.976 129 R CB -0.425 29.712 30.300 -0.272 0.000 0.866 129 R HN -0.734 7.382 8.270 -0.253 0.002 0.449 130 L N -4.798 116.407 121.223 -0.031 0.000 2.418 130 L HA -0.032 4.313 4.340 0.008 0.000 0.218 130 L C 0.305 177.195 176.870 0.034 0.000 1.125 130 L CA 0.105 54.950 54.840 0.008 0.000 0.835 130 L CB 0.112 42.183 42.059 0.021 0.000 0.953 130 L HN -0.603 7.439 8.230 -0.042 0.162 0.454 131 S N -1.610 114.112 115.700 0.036 0.000 2.549 131 S HA -0.164 4.439 4.470 0.061 -0.097 0.286 131 S C 0.961 175.613 174.600 0.087 0.000 1.314 131 S CA 0.607 58.844 58.200 0.062 0.000 1.062 131 S CB 0.998 64.237 63.200 0.064 0.000 0.865 131 S HN -0.614 7.532 8.310 0.024 0.179 0.498 132 T N 3.801 118.421 114.554 0.109 0.000 3.081 132 T HA 0.123 4.525 4.350 0.086 0.000 0.250 132 T C 0.575 175.345 174.700 0.115 0.000 1.100 132 T CA 0.360 62.521 62.100 0.102 0.000 1.038 132 T CB 0.566 69.490 68.868 0.094 0.000 0.962 132 T HN 0.227 8.438 8.240 0.127 0.106 0.516 133 I N -3.826 116.832 120.570 0.146 0.000 2.828 133 I HA 0.419 4.678 4.170 0.148 0.000 0.302 133 I C -2.368 173.868 176.117 0.198 0.000 1.101 133 I CA -2.258 59.136 61.300 0.157 0.000 1.031 133 I CB 3.113 41.193 38.000 0.134 0.000 1.231 133 I HN -0.702 7.574 8.210 0.159 0.029 0.427 134 F N 4.738 124.718 119.950 0.050 0.000 2.445 134 F HA 0.186 4.737 4.527 0.040 0.000 0.359 134 F C -2.436 173.393 175.800 0.049 0.000 1.101 134 F CA -0.789 57.236 58.000 0.041 0.000 1.177 134 F CB 0.400 39.417 39.000 0.028 0.000 1.110 134 F HN 0.125 8.616 8.300 0.319 0.000 0.522 135 L N 6.969 127.883 121.223 -0.515 0.000 2.296 135 L HA 0.121 4.317 4.340 -0.468 -0.138 0.286 135 L C -1.276 175.047 176.870 -0.911 0.000 1.023 135 L CA -1.123 53.389 54.840 -0.547 0.000 0.812 135 L CB 1.078 43.014 42.059 -0.205 0.000 1.223 135 L HN 0.288 8.335 8.230 -0.304 0.000 0.421 136 E N 2.535 122.254 120.200 -0.802 0.000 2.122 136 E HA -0.153 3.802 4.350 -0.659 0.000 0.190 136 E C 0.421 176.893 176.600 -0.214 0.000 0.977 136 E CA 1.359 57.446 56.400 -0.521 0.000 0.820 136 E CB 0.675 30.215 29.700 -0.266 0.000 0.770 136 E HN 0.259 8.651 8.360 -0.608 -0.397 0.462 137 K N -1.605 118.695 120.400 -0.167 0.000 2.258 137 K HA -0.045 4.328 4.320 -0.059 -0.088 0.264 137 K C 0.307 176.874 176.600 -0.055 0.000 1.007 137 K CA -0.895 55.346 56.287 -0.078 0.000 0.941 137 K CB 0.194 32.664 32.500 -0.050 0.000 0.966 137 K HN -0.527 7.893 8.250 -0.198 -0.289 0.480 138 R N -0.509 119.978 120.500 -0.022 0.000 2.549 138 R HA 0.085 4.418 4.340 -0.011 0.000 0.267 138 R C 0.745 177.053 176.300 0.014 0.000 1.045 138 R CA -0.874 55.223 56.100 -0.005 0.000 1.115 138 R CB 1.641 31.943 30.300 0.003 0.000 1.121 138 R HN 0.027 8.609 8.270 -0.015 -0.321 0.543 139 G N -2.117 106.697 108.800 0.024 0.000 2.321 139 G HA2 -0.333 3.818 3.960 0.073 0.000 0.237 139 G HA3 -0.333 3.860 3.960 0.054 -0.201 0.237 139 G C 0.162 175.099 174.900 0.062 0.000 1.282 139 G CA 0.864 45.997 45.100 0.055 0.000 0.886 139 G HN -0.157 8.142 8.290 0.016 0.000 0.528 140 G N 6.000 114.855 108.800 0.093 0.000 2.205 140 G HA2 -0.409 3.769 3.960 0.119 0.000 0.261 140 G HA3 -0.409 3.600 3.960 0.081 0.000 0.261 140 G C 0.129 175.067 174.900 0.063 0.000 0.980 140 G CA 0.800 45.954 45.100 0.091 0.000 0.632 140 G HN 0.083 8.444 8.290 0.119 0.000 0.533 141 E N -0.366 119.861 120.200 0.044 0.000 2.463 141 E HA 0.129 4.496 4.350 0.029 0.000 0.193 141 E C -0.599 176.012 176.600 0.020 0.000 1.041 141 E CA -0.860 55.556 56.400 0.027 0.000 0.879 141 E CB 0.779 30.488 29.700 0.014 0.000 0.997 141 E HN -0.378 7.944 8.360 0.044 0.064 0.478 142 G N -2.190 106.625 108.800 0.025 0.000 2.141 142 G HA2 -0.353 3.789 3.960 0.009 0.000 0.195 142 G HA3 -0.353 3.613 3.960 0.009 0.000 0.195 142 G C -0.368 174.545 174.900 0.022 0.000 1.012 142 G CA 0.179 45.288 45.100 0.015 0.000 0.696 142 G HN -0.043 8.207 8.290 0.036 0.062 0.508 143 V N 0.488 120.427 119.914 0.041 0.000 2.719 143 V HA -0.237 3.890 4.120 0.012 0.000 0.252 143 V C -0.106 176.050 176.094 0.102 0.000 1.065 143 V CA 1.588 63.914 62.300 0.042 0.000 1.086 143 V CB -0.031 31.806 31.823 0.023 0.000 0.700 143 V HN -0.122 8.098 8.190 0.050 0.000 0.467 144 F N 1.211 121.151 119.950 -0.016 0.000 2.102 144 F HA -0.385 4.220 4.527 0.130 0.000 0.298 144 F C 0.780 176.625 175.800 0.075 0.000 1.105 144 F CA 3.338 61.357 58.000 0.032 0.000 1.239 144 F CB -0.100 38.805 39.000 -0.158 0.000 0.991 144 F HN -0.803 7.722 8.300 0.204 -0.103 0.474 145 R N -0.236 120.206 120.500 -0.096 0.000 2.083 145 R HA -0.564 3.661 4.340 -0.192 0.000 0.237 145 R C 1.742 177.985 176.300 -0.096 0.000 1.137 145 R CA 3.973 60.004 56.100 -0.115 0.000 0.951 145 R CB -0.346 29.957 30.300 0.006 0.000 0.851 145 R HN -0.227 8.338 8.270 0.029 -0.277 0.434 146 E N -1.261 118.914 120.200 -0.042 0.000 2.058 146 E HA -0.350 3.967 4.350 -0.056 0.000 0.194 146 E C 2.029 178.613 176.600 -0.026 0.000 0.997 146 E CA 2.999 59.376 56.400 -0.039 0.000 0.801 146 E CB -0.244 29.436 29.700 -0.034 0.000 0.746 146 E HN -0.519 7.829 8.360 -0.020 0.000 0.450 147 F N 0.206 120.052 119.950 -0.172 0.000 2.069 147 F HA -0.366 4.087 4.527 -0.123 0.000 0.298 147 F C 1.630 177.312 175.800 -0.198 0.000 1.113 147 F CA 3.169 61.072 58.000 -0.163 0.000 1.214 147 F CB 0.151 39.073 39.000 -0.131 0.000 0.978 147 F HN -0.365 8.016 8.300 0.135 0.000 0.474 148 V N -1.170 118.542 119.914 -0.337 0.000 2.295 148 V HA -0.697 3.138 4.120 -0.474 0.000 0.246 148 V C 1.923 177.842 176.094 -0.292 0.000 1.049 148 V CA 4.839 66.904 62.300 -0.392 0.000 1.024 148 V CB -0.302 31.293 31.823 -0.380 0.000 0.648 148 V HN -0.137 7.859 8.190 -0.325 0.000 0.447 149 E N -0.689 119.371 120.200 -0.233 0.000 2.110 149 E HA -0.388 3.754 4.350 -0.348 0.000 0.193 149 E C 2.566 179.015 176.600 -0.252 0.000 0.988 149 E CA 3.532 59.768 56.400 -0.272 0.000 0.804 149 E CB -0.384 29.176 29.700 -0.234 0.000 0.745 149 E HN -0.215 8.027 8.360 -0.195 0.000 0.458 150 K N -0.543 119.726 120.400 -0.218 0.000 2.025 150 K HA -0.270 3.956 4.320 -0.157 0.000 0.207 150 K C 2.998 179.464 176.600 -0.224 0.000 1.049 150 K CA 3.288 59.464 56.287 -0.185 0.000 0.933 150 K CB 0.051 32.476 32.500 -0.125 0.000 0.714 150 K HN -0.509 7.619 8.250 -0.205 0.000 0.438 151 V N 0.553 120.258 119.914 -0.347 0.000 2.392 151 V HA -0.385 3.564 4.120 -0.286 0.000 0.249 151 V C 1.375 177.337 176.094 -0.220 0.000 1.059 151 V CA 3.590 65.683 62.300 -0.345 0.000 1.051 151 V CB 0.171 31.647 31.823 -0.578 0.000 0.658 151 V HN -0.086 7.836 8.190 -0.447 0.000 0.455 152 L N -6.145 114.948 121.223 -0.216 0.000 2.592 152 L HA 0.167 4.431 4.340 -0.125 0.000 0.227 152 L C -0.194 176.577 176.870 -0.166 0.000 1.127 152 L CA -0.484 54.260 54.840 -0.160 0.000 0.884 152 L CB 0.247 42.224 42.059 -0.137 0.000 1.065 152 L HN -0.528 7.540 8.230 -0.249 0.012 0.457 153 G N -0.566 108.127 108.800 -0.178 0.000 2.273 153 G HA2 -0.383 3.487 3.960 -0.149 0.000 0.280 153 G HA3 -0.383 3.501 3.960 -0.127 0.000 0.280 153 G C 0.339 175.115 174.900 -0.208 0.000 1.047 153 G CA 0.557 45.562 45.100 -0.160 0.000 0.869 153 G HN -0.676 7.338 8.290 -0.185 0.164 0.502 154 I N 0.568 120.950 120.570 -0.315 0.000 2.668 154 I HA -0.229 3.877 4.170 -0.463 -0.214 0.285 154 I C -0.227 175.703 176.117 -0.312 0.000 1.168 154 I CA -0.380 60.640 61.300 -0.466 0.000 1.424 154 I CB -1.005 36.482 38.000 -0.855 0.000 1.377 154 I HN -0.396 7.616 8.210 -0.329 0.000 0.560 155 N N 7.137 125.698 118.700 -0.232 0.000 3.038 155 N HA 0.094 4.756 4.740 -0.130 0.000 0.307 155 N C -0.160 175.323 175.510 -0.045 0.000 1.441 155 N CA -1.283 51.694 53.050 -0.123 0.000 0.772 155 N CB 1.305 39.744 38.487 -0.079 0.000 1.651 155 N HN -0.257 8.232 8.380 -0.236 -0.251 0.593 156 L N -0.001 121.221 121.223 -0.003 0.000 2.083 156 L HA -0.241 4.164 4.340 0.107 0.000 0.209 156 L C 1.228 178.190 176.870 0.154 0.000 1.083 156 L CA 2.816 57.706 54.840 0.082 0.000 0.752 156 L CB -0.368 41.717 42.059 0.045 0.000 0.899 156 L HN 0.240 8.458 8.230 -0.021 0.000 0.433 157 E N -1.412 118.836 120.200 0.080 0.000 2.077 157 E HA -0.443 3.960 4.350 0.090 0.000 0.193 157 E C 2.383 179.044 176.600 0.102 0.000 0.989 157 E CA 3.471 59.918 56.400 0.079 0.000 0.800 157 E CB -0.634 29.090 29.700 0.039 0.000 0.746 157 E HN -0.292 8.172 8.360 0.043 -0.078 0.452 158 D N -0.426 120.022 120.400 0.081 0.000 2.117 158 D HA -0.259 4.465 4.640 0.140 0.000 0.197 158 D C 2.172 178.666 176.300 0.322 0.000 0.987 158 D CA 3.326 57.401 54.000 0.125 0.000 0.829 158 D CB -0.338 40.406 40.800 -0.093 0.000 0.961 158 D HN -0.396 8.267 8.370 0.030 -0.275 0.460 159 F N 1.296 121.349 119.950 0.172 0.000 2.069 159 F HA -0.402 4.402 4.527 0.462 0.000 0.298 159 F C 1.352 177.264 175.800 0.186 0.000 1.113 159 F CA 3.220 61.379 58.000 0.266 0.000 1.214 159 F CB 0.189 39.281 39.000 0.153 0.000 0.978 159 F HN -0.648 7.861 8.300 0.348 0.000 0.474 160 I N -2.379 118.244 120.570 0.089 0.000 2.208 160 I HA -0.626 3.431 4.170 -0.187 0.000 0.245 160 I C 2.377 178.453 176.117 -0.068 0.000 1.097 160 I CA 3.777 65.049 61.300 -0.047 0.000 1.363 160 I CB -0.317 37.729 38.000 0.077 0.000 1.051 160 I HN -0.123 8.241 8.210 0.256 0.000 0.413 161 A N -2.033 120.802 122.820 0.025 0.000 1.972 161 A HA -0.167 4.163 4.320 0.017 0.000 0.219 161 A C 1.638 179.237 177.584 0.025 0.000 1.169 161 A CA 2.899 54.959 52.037 0.038 0.000 0.635 161 A CB -0.586 18.464 19.000 0.083 0.000 0.810 161 A HN -0.263 7.932 8.150 0.075 0.000 0.446 162 V N -5.808 114.129 119.914 0.037 0.000 3.608 162 V HA -0.072 4.077 4.120 0.048 0.000 0.269 162 V C 0.436 176.456 176.094 -0.123 0.000 1.245 162 V CA 2.045 64.358 62.300 0.022 0.000 1.138 162 V CB 0.264 32.173 31.823 0.143 0.000 0.841 162 V HN -0.658 7.572 8.190 0.066 0.000 0.451 163 I N -5.489 114.933 120.570 -0.247 0.000 3.889 163 I HA 0.359 4.402 4.170 -0.212 0.000 0.332 163 I C -0.116 175.907 176.117 -0.156 0.000 1.493 163 I CA -1.050 60.092 61.300 -0.264 0.000 1.158 163 I CB -0.267 37.457 38.000 -0.459 0.000 1.117 163 I HN -0.530 7.508 8.210 -0.287 0.000 0.411 164 Q N 0.000 119.740 119.800 -0.101 0.000 2.315 164 Q HA 0.000 4.304 4.340 -0.060 0.000 0.214 164 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 164 Q CB 0.000 28.717 28.738 -0.034 0.000 1.108 164 Q HN 0.000 8.156 8.270 -0.089 0.060 0.481