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 2jzn_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIAIVIGTEG WAAEQLLKTA EMLLGEQENV GWIDFVPGEN AETLIEKYNA DATA SEQUENCE QLAKLDTTKG VLFLVDTWGG SPFNAASRIV VDKEHYEVIA GVNIPMLVET DATA SEQUENCE LMARDDDPSF DELVALAVET GREGVKALKA KPV 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 2 T HA 0.000 4.351 4.350 0.002 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 I N 0.831 121.404 120.570 0.004 0.000 2.588 3 I HA -0.154 4.024 4.170 0.014 0.000 0.283 3 I C -0.263 175.839 176.117 -0.025 0.000 1.119 3 I CA 0.960 62.269 61.300 0.014 0.000 1.419 3 I CB 0.698 38.739 38.000 0.067 0.000 1.394 3 I HN 0.480 8.692 8.210 0.003 0.000 0.562 4 A N 7.169 129.951 122.820 -0.064 0.000 2.388 4 A HA 0.534 4.965 4.320 -0.077 -0.157 0.257 4 A C -1.182 176.316 177.584 -0.144 0.000 1.095 4 A CA -1.049 50.922 52.037 -0.110 0.000 0.791 4 A CB 1.481 20.382 19.000 -0.164 0.000 1.029 4 A HN 0.243 8.351 8.150 -0.071 0.000 0.489 5 I N 1.443 121.938 120.570 -0.124 0.000 2.498 5 I HA 0.817 5.106 4.170 -0.170 -0.220 0.290 5 I C -1.217 174.827 176.117 -0.122 0.000 1.032 5 I CA -1.217 60.010 61.300 -0.123 0.000 1.073 5 I CB 3.258 41.230 38.000 -0.046 0.000 1.251 5 I HN -0.290 7.865 8.210 -0.092 0.000 0.426 6 V N 6.763 126.564 119.914 -0.189 0.000 2.487 6 V HA 0.566 4.918 4.120 0.031 -0.214 0.298 6 V C -1.362 174.804 176.094 0.119 0.000 1.028 6 V CA -1.840 60.420 62.300 -0.066 0.000 0.860 6 V CB 2.558 34.230 31.823 -0.252 0.000 0.991 6 V HN 0.572 8.602 8.190 -0.265 0.000 0.427 7 I N 5.932 126.647 120.570 0.242 0.000 2.377 7 I HA 0.772 5.304 4.170 0.233 -0.223 0.293 7 I C -1.163 175.169 176.117 0.358 0.000 0.987 7 I CA -1.638 59.822 61.300 0.266 0.000 1.185 7 I CB 2.261 40.385 38.000 0.206 0.000 1.341 7 I HN 0.723 8.993 8.210 0.271 0.103 0.455 8 G N 4.989 113.995 108.800 0.343 0.000 2.687 8 G HA2 0.623 4.901 3.960 0.279 0.000 0.301 8 G HA3 0.623 4.825 3.960 0.404 0.000 0.301 8 G C -2.646 172.368 174.900 0.190 0.000 1.416 8 G CA -0.811 44.474 45.100 0.308 0.000 1.005 8 G HN 0.397 8.869 8.290 0.303 0.000 0.509 9 T N 2.959 117.586 114.554 0.122 0.000 2.864 9 T HA 0.339 5.012 4.350 0.046 -0.295 0.299 9 T C -1.806 172.901 174.700 0.012 0.000 1.166 9 T CA -1.936 60.196 62.100 0.055 0.000 1.007 9 T CB 2.800 71.698 68.868 0.050 0.000 1.219 9 T HN -0.332 7.987 8.240 0.132 0.000 0.506 10 E N 1.590 121.765 120.200 -0.042 0.000 2.404 10 E HA -0.247 4.173 4.350 0.118 0.000 0.261 10 E C 0.551 177.107 176.600 -0.074 0.000 1.074 10 E CA 1.208 57.609 56.400 0.001 0.000 0.917 10 E CB 0.499 30.148 29.700 -0.086 0.000 0.965 10 E HN 0.193 8.891 8.360 -0.048 -0.366 0.433 11 G N 2.203 110.846 108.800 -0.261 0.000 2.539 11 G HA2 -0.319 2.579 3.960 -1.812 0.000 0.256 11 G HA3 -0.319 3.299 3.960 -0.570 0.000 0.256 11 G C -1.097 173.298 174.900 -0.842 0.000 1.233 11 G CA 0.335 44.882 45.100 -0.921 0.000 0.936 11 G HN 0.521 8.806 8.290 -0.009 0.000 0.571 12 W N 1.262 122.602 121.300 0.066 0.000 2.506 12 W HA 0.183 4.879 4.660 0.060 0.000 0.394 12 W C -0.497 175.993 176.519 -0.048 0.000 0.920 12 W CA -0.942 56.416 57.345 0.023 0.000 2.221 12 W CB -0.831 28.632 29.460 0.005 0.000 1.197 12 W HN 0.117 8.357 8.180 0.099 0.000 0.627 13 A N 0.582 123.468 122.820 0.109 0.000 2.016 13 A HA -0.152 4.199 4.320 0.052 0.000 0.217 13 A C 0.992 178.556 177.584 -0.035 0.000 1.162 13 A CA 2.326 54.389 52.037 0.044 0.000 0.662 13 A CB -0.807 18.221 19.000 0.046 0.000 0.812 13 A HN -0.535 7.654 8.150 0.065 0.000 0.450 14 A N -1.092 121.712 122.820 -0.026 0.000 1.892 14 A HA -0.441 3.880 4.320 0.003 0.000 0.218 14 A C 1.647 179.057 177.584 -0.290 0.000 1.188 14 A CA 3.277 55.290 52.037 -0.041 0.000 0.631 14 A CB -1.024 18.060 19.000 0.140 0.000 0.822 14 A HN 0.363 8.529 8.150 0.026 0.000 0.447 15 E N -1.739 118.047 120.200 -0.691 0.000 2.085 15 E HA -0.384 2.984 4.350 -1.638 0.000 0.194 15 E C 2.225 178.516 176.600 -0.515 0.000 0.994 15 E CA 3.205 58.898 56.400 -1.180 0.000 0.801 15 E CB -0.621 28.104 29.700 -1.625 0.000 0.743 15 E HN 0.136 8.146 8.360 -0.584 0.000 0.453 16 Q N -1.394 118.227 119.800 -0.297 0.000 2.123 16 Q HA -0.217 4.030 4.340 -0.155 0.000 0.199 16 Q C 2.899 178.836 176.000 -0.106 0.000 0.966 16 Q CA 2.182 57.892 55.803 -0.155 0.000 0.845 16 Q CB -0.365 28.323 28.738 -0.084 0.000 0.907 16 Q HN -0.335 7.685 8.270 -0.273 0.086 0.439 17 L N -0.577 120.590 121.223 -0.093 0.000 2.083 17 L HA -0.335 3.986 4.340 -0.031 0.000 0.209 17 L C 2.341 179.183 176.870 -0.047 0.000 1.083 17 L CA 2.929 57.741 54.840 -0.046 0.000 0.752 17 L CB -0.485 41.563 42.059 -0.018 0.000 0.899 17 L HN 0.023 8.186 8.230 -0.111 0.000 0.433 18 L N -1.001 120.175 121.223 -0.078 0.000 2.056 18 L HA -0.341 3.994 4.340 -0.008 0.000 0.207 18 L C 1.418 178.262 176.870 -0.043 0.000 1.078 18 L CA 3.328 58.141 54.840 -0.045 0.000 0.749 18 L CB -0.611 41.419 42.059 -0.048 0.000 0.901 18 L HN -0.233 7.912 8.230 -0.133 0.006 0.433 19 K N -1.827 118.526 120.400 -0.077 0.000 2.097 19 K HA -0.306 3.995 4.320 -0.031 0.000 0.206 19 K C 2.525 179.106 176.600 -0.031 0.000 1.049 19 K CA 3.394 59.650 56.287 -0.051 0.000 0.933 19 K CB -0.440 32.019 32.500 -0.068 0.000 0.717 19 K HN -0.212 7.886 8.250 -0.129 0.074 0.442 20 T N 1.163 115.697 114.554 -0.033 0.000 2.708 20 T HA -0.309 4.031 4.350 -0.018 0.000 0.266 20 T C 1.583 176.276 174.700 -0.011 0.000 1.037 20 T CA 3.806 65.894 62.100 -0.020 0.000 1.146 20 T CB -0.522 68.334 68.868 -0.019 0.000 0.865 20 T HN -0.147 8.053 8.240 -0.046 0.012 0.435 21 A N 1.493 124.307 122.820 -0.010 0.000 1.908 21 A HA -0.397 3.922 4.320 -0.002 0.000 0.218 21 A C 1.751 179.336 177.584 0.000 0.000 1.181 21 A CA 3.305 55.340 52.037 -0.002 0.000 0.627 21 A CB -0.807 18.195 19.000 0.002 0.000 0.818 21 A HN -0.080 7.994 8.150 -0.015 0.067 0.445 22 E N -1.925 118.276 120.200 0.001 0.000 2.268 22 E HA -0.251 4.278 4.350 0.008 -0.174 0.195 22 E C 2.826 179.428 176.600 0.003 0.000 0.995 22 E CA 2.053 58.456 56.400 0.006 0.000 0.836 22 E CB -0.211 29.496 29.700 0.010 0.000 0.763 22 E HN 0.080 8.439 8.360 -0.002 0.000 0.491 23 M N -0.235 119.364 119.600 -0.002 0.000 2.254 23 M HA -0.235 4.245 4.480 -0.001 0.000 0.265 23 M C 0.686 176.985 176.300 -0.001 0.000 1.066 23 M CA 2.649 57.947 55.300 -0.002 0.000 1.123 23 M CB 0.032 32.629 32.600 -0.005 0.000 1.388 23 M HN -0.464 7.669 8.290 -0.005 0.154 0.425 24 L N -3.376 117.847 121.223 -0.001 0.000 2.162 24 L HA -0.193 4.147 4.340 -0.001 0.000 0.205 24 L C 1.210 178.081 176.870 0.001 0.000 1.086 24 L CA 1.935 56.775 54.840 -0.000 0.000 0.778 24 L CB 0.539 42.597 42.059 -0.001 0.000 0.928 24 L HN -0.863 7.238 8.230 -0.002 0.128 0.446 25 L N -6.545 114.680 121.223 0.002 0.000 2.638 25 L HA 0.191 4.532 4.340 0.002 0.000 0.232 25 L C 0.432 177.305 176.870 0.005 0.000 1.099 25 L CA 0.021 54.863 54.840 0.003 0.000 0.883 25 L CB 1.165 43.226 42.059 0.003 0.000 1.136 25 L HN -0.040 8.084 8.230 0.002 0.108 0.492 26 G N -1.354 107.449 108.800 0.006 0.000 2.663 26 G HA2 -0.169 3.807 3.960 0.008 0.000 0.686 26 G HA3 -0.169 3.796 3.960 0.008 0.000 0.686 26 G C -1.844 173.063 174.900 0.012 0.000 1.288 26 G CA -0.924 44.181 45.100 0.008 0.000 0.836 26 G HN -0.537 7.636 8.290 0.005 0.120 0.584 27 E N 1.480 121.689 120.200 0.015 0.000 2.452 27 E HA -0.299 4.066 4.350 0.025 0.000 0.261 27 E C -0.734 175.880 176.600 0.023 0.000 0.987 27 E CA 1.183 57.596 56.400 0.022 0.000 0.926 27 E CB 0.286 30.001 29.700 0.025 0.000 0.934 27 E HN 0.202 8.570 8.360 0.014 0.000 0.452 28 Q N 3.734 123.551 119.800 0.030 0.000 2.266 28 Q HA 0.223 4.575 4.340 0.020 0.000 0.261 28 Q C -0.206 175.814 176.000 0.032 0.000 0.985 28 Q CA -0.814 55.006 55.803 0.028 0.000 0.873 28 Q CB 1.630 30.387 28.738 0.031 0.000 1.306 28 Q HN -0.064 8.429 8.270 0.037 -0.201 0.447 29 E N 1.884 122.098 120.200 0.022 0.000 2.222 29 E HA 0.120 4.484 4.350 0.024 0.000 0.267 29 E C -0.405 176.203 176.600 0.013 0.000 0.963 29 E CA -0.688 55.724 56.400 0.019 0.000 0.837 29 E CB 2.130 31.837 29.700 0.011 0.000 1.183 29 E HN 0.284 8.654 8.360 0.017 0.000 0.403 30 N N -1.283 117.422 118.700 0.008 0.000 2.740 30 N HA -0.361 4.373 4.740 -0.010 0.000 0.248 30 N C -2.030 173.476 175.510 -0.007 0.000 1.062 30 N CA 0.973 54.020 53.050 -0.006 0.000 0.704 30 N CB -0.284 38.195 38.487 -0.013 0.000 0.968 30 N HN 0.519 8.905 8.380 0.010 0.000 0.547 31 V N -2.578 117.347 119.914 0.018 0.000 2.638 31 V HA 0.615 4.953 4.120 0.010 -0.212 0.306 31 V C -0.913 175.224 176.094 0.072 0.000 1.052 31 V CA -1.577 60.748 62.300 0.041 0.000 0.885 31 V CB 3.990 35.857 31.823 0.073 0.000 0.999 31 V HN -0.324 7.883 8.190 0.028 0.000 0.424 32 G N 5.216 114.057 108.800 0.068 0.000 2.630 32 G HA2 0.492 4.455 3.960 0.005 0.000 0.296 32 G HA3 0.492 4.445 3.960 -0.012 0.000 0.296 32 G C -3.038 171.982 174.900 0.201 0.000 1.285 32 G CA -1.480 43.649 45.100 0.049 0.000 0.958 32 G HN 0.685 9.001 8.290 0.044 0.000 0.479 33 W N -3.239 118.106 121.300 0.075 0.000 3.146 33 W HA 0.944 5.883 4.660 0.131 -0.201 0.319 33 W C -2.515 174.052 176.519 0.080 0.000 1.258 33 W CA -1.306 56.096 57.345 0.095 0.000 1.189 33 W CB 2.626 32.133 29.460 0.078 0.000 1.412 33 W HN -0.068 7.909 8.180 -0.338 0.000 0.567 34 I N -6.424 114.386 120.570 0.400 0.000 2.969 34 I HA 0.498 4.684 4.170 0.028 0.000 0.307 34 I C -2.462 173.851 176.117 0.327 0.000 1.149 34 I CA -1.523 59.886 61.300 0.182 0.000 1.008 34 I CB 3.810 41.735 38.000 -0.125 0.000 1.232 34 I HN 0.137 8.632 8.210 0.476 0.000 0.435 35 D N -0.310 120.231 120.400 0.235 0.000 2.340 35 D HA 0.417 5.190 4.640 0.139 -0.049 0.243 35 D C -1.825 174.503 176.300 0.046 0.000 0.988 35 D CA -1.613 52.476 54.000 0.149 0.000 0.959 35 D CB 2.432 43.353 40.800 0.202 0.000 1.226 35 D HN -0.092 8.364 8.370 0.144 0.000 0.509 36 F N -0.339 119.475 119.950 -0.226 0.000 2.539 36 F HA 0.650 5.260 4.527 -0.151 -0.174 0.328 36 F C -2.515 173.101 175.800 -0.307 0.000 1.148 36 F CA -1.240 56.634 58.000 -0.211 0.000 0.940 36 F CB 3.154 42.053 39.000 -0.170 0.000 1.194 36 F HN -0.097 8.129 8.300 -0.123 0.000 0.438 37 V N 7.904 127.238 119.914 -0.968 0.000 2.630 37 V HA 0.403 4.109 4.120 -0.689 0.000 0.305 37 V C -2.119 173.395 176.094 -0.967 0.000 1.046 37 V CA -3.794 58.049 62.300 -0.761 0.000 0.934 37 V CB 1.440 33.110 31.823 -0.256 0.000 1.003 37 V HN 0.767 8.922 8.190 -0.721 -0.397 0.451 38 P HA -0.198 4.017 4.420 -0.341 0.000 0.265 38 P C 0.127 177.284 177.300 -0.238 0.000 1.193 38 P CA 1.662 64.563 63.100 -0.331 0.000 0.765 38 P CB 0.283 31.916 31.700 -0.111 0.000 0.823 39 G N 3.019 111.721 108.800 -0.163 0.000 2.284 39 G HA2 -0.264 3.670 3.960 -0.043 0.000 0.216 39 G HA3 -0.264 3.641 3.960 -0.091 0.000 0.216 39 G C -0.488 174.357 174.900 -0.092 0.000 1.009 39 G CA -0.377 44.667 45.100 -0.093 0.000 0.625 39 G HN 0.203 8.419 8.290 -0.122 0.000 0.501 40 E N 1.630 121.717 120.200 -0.188 0.000 2.349 40 E HA -0.032 4.286 4.350 -0.053 0.000 0.262 40 E C -1.422 175.229 176.600 0.085 0.000 1.088 40 E CA -0.101 56.243 56.400 -0.093 0.000 0.899 40 E CB 1.395 30.983 29.700 -0.187 0.000 1.044 40 E HN -0.233 7.823 8.360 -0.375 0.079 0.420 41 N N 0.553 119.312 118.700 0.100 0.000 2.701 41 N HA 0.196 5.046 4.740 0.183 0.000 0.290 41 N C 0.286 175.860 175.510 0.108 0.000 1.338 41 N CA -1.706 51.418 53.050 0.123 0.000 0.799 41 N CB 1.899 40.424 38.487 0.064 0.000 1.491 41 N HN -0.407 8.005 8.380 0.054 0.000 0.540 42 A N -0.248 122.612 122.820 0.067 0.000 1.940 42 A HA -0.315 4.031 4.320 0.043 0.000 0.219 42 A C 1.333 178.936 177.584 0.032 0.000 1.176 42 A CA 3.106 55.165 52.037 0.038 0.000 0.631 42 A CB -0.454 18.550 19.000 0.006 0.000 0.814 42 A HN 0.628 8.812 8.150 0.057 0.000 0.446 43 E N -1.381 118.834 120.200 0.026 0.000 2.110 43 E HA -0.378 3.982 4.350 0.017 0.000 0.193 43 E C 1.994 178.606 176.600 0.020 0.000 0.988 43 E CA 3.126 59.538 56.400 0.019 0.000 0.804 43 E CB -0.743 28.965 29.700 0.013 0.000 0.745 43 E HN 0.049 8.476 8.360 0.028 -0.051 0.458 44 T N 2.944 117.510 114.554 0.020 0.000 2.708 44 T HA -0.304 4.046 4.350 0.002 0.000 0.266 44 T C 1.822 176.518 174.700 -0.006 0.000 1.037 44 T CA 5.055 67.159 62.100 0.007 0.000 1.146 44 T CB -0.348 68.522 68.868 0.004 0.000 0.865 44 T HN 0.307 8.925 8.240 0.029 -0.360 0.435 45 L N 0.647 121.869 121.223 -0.001 0.000 2.083 45 L HA -0.382 3.873 4.340 -0.143 0.000 0.209 45 L C 2.036 178.881 176.870 -0.042 0.000 1.083 45 L CA 3.257 58.048 54.840 -0.083 0.000 0.752 45 L CB -0.790 41.224 42.059 -0.076 0.000 0.899 45 L HN -0.496 7.689 8.230 0.033 0.064 0.433 46 I N -0.472 120.139 120.570 0.069 0.000 2.208 46 I HA -0.619 3.728 4.170 0.295 0.000 0.245 46 I C 1.832 178.022 176.117 0.122 0.000 1.097 46 I CA 4.593 65.981 61.300 0.146 0.000 1.363 46 I CB -0.509 37.535 38.000 0.074 0.000 1.051 46 I HN 0.330 8.487 8.210 0.047 0.081 0.413 47 E N -0.827 119.406 120.200 0.055 0.000 2.077 47 E HA -0.339 4.043 4.350 0.052 0.000 0.193 47 E C 2.666 179.287 176.600 0.035 0.000 0.989 47 E CA 2.811 59.235 56.400 0.040 0.000 0.800 47 E CB -0.914 28.794 29.700 0.014 0.000 0.746 47 E HN -0.491 7.890 8.360 0.035 0.000 0.452 48 K N -0.098 120.295 120.400 -0.012 0.000 2.057 48 K HA -0.319 3.975 4.320 -0.043 0.000 0.207 48 K C 2.706 179.317 176.600 0.018 0.000 1.049 48 K CA 3.497 59.751 56.287 -0.054 0.000 0.931 48 K CB -0.045 32.367 32.500 -0.147 0.000 0.714 48 K HN -0.332 7.823 8.250 -0.031 0.077 0.440 49 Y N -0.773 119.571 120.300 0.074 0.000 2.145 49 Y HA -0.414 4.225 4.550 0.148 0.000 0.286 49 Y C 2.332 178.301 175.900 0.114 0.000 1.145 49 Y CA 2.870 61.056 58.100 0.144 0.000 1.148 49 Y CB -0.637 37.959 38.460 0.228 0.000 0.981 49 Y HN 0.249 8.562 8.280 0.055 0.000 0.507 50 N N -0.847 118.006 118.700 0.256 0.000 2.120 50 N HA -0.390 4.458 4.740 0.181 0.000 0.188 50 N C 2.239 177.806 175.510 0.095 0.000 1.024 50 N CA 3.087 56.231 53.050 0.158 0.000 0.852 50 N CB -0.625 37.929 38.487 0.111 0.000 1.003 50 N HN 0.109 8.638 8.380 0.248 0.000 0.424 51 A N -0.382 122.476 122.820 0.063 0.000 1.933 51 A HA -0.221 4.109 4.320 0.016 0.000 0.218 51 A C 2.792 180.378 177.584 0.004 0.000 1.175 51 A CA 3.006 55.054 52.037 0.018 0.000 0.628 51 A CB -0.753 18.241 19.000 -0.010 0.000 0.814 51 A HN 0.142 8.333 8.150 0.069 0.000 0.444 52 Q N -1.022 118.790 119.800 0.019 0.000 2.083 52 Q HA -0.239 4.065 4.340 -0.061 0.000 0.198 52 Q C 2.895 178.897 176.000 0.003 0.000 0.969 52 Q CA 2.529 58.326 55.803 -0.011 0.000 0.838 52 Q CB -0.250 28.497 28.738 0.014 0.000 0.900 52 Q HN -0.490 7.710 8.270 0.059 0.105 0.436 53 L N -0.436 120.813 121.223 0.043 0.000 2.079 53 L HA -0.351 3.975 4.340 -0.024 0.000 0.210 53 L C 2.263 179.143 176.870 0.017 0.000 1.081 53 L CA 2.713 57.566 54.840 0.023 0.000 0.752 53 L CB -0.608 41.498 42.059 0.079 0.000 0.896 53 L HN 0.385 8.672 8.230 0.095 0.000 0.433 54 A N -1.817 121.018 122.820 0.025 0.000 2.032 54 A HA -0.253 4.080 4.320 0.021 0.000 0.221 54 A C 0.745 178.330 177.584 0.001 0.000 1.165 54 A CA 2.656 54.702 52.037 0.015 0.000 0.645 54 A CB -0.554 18.454 19.000 0.013 0.000 0.807 54 A HN 0.105 8.263 8.150 0.035 0.013 0.453 55 K N -4.763 115.632 120.400 -0.010 0.000 2.374 55 K HA 0.019 4.332 4.320 -0.012 0.000 0.196 55 K C -0.452 176.137 176.600 -0.018 0.000 1.023 55 K CA 0.046 56.323 56.287 -0.017 0.000 1.103 55 K CB 0.549 33.032 32.500 -0.029 0.000 0.848 55 K HN -0.481 7.611 8.250 -0.011 0.152 0.528 56 L N -1.388 119.822 121.223 -0.022 0.000 2.334 56 L HA 0.107 4.494 4.340 -0.027 -0.063 0.270 56 L C -0.927 175.928 176.870 -0.025 0.000 1.018 56 L CA -1.249 53.573 54.840 -0.031 0.000 0.811 56 L CB 2.054 44.079 42.059 -0.058 0.000 1.271 56 L HN -0.367 7.656 8.230 -0.018 0.196 0.443 57 D N 1.447 121.831 120.400 -0.025 0.000 2.365 57 D HA 0.075 4.710 4.640 -0.008 0.000 0.237 57 D C 0.061 176.342 176.300 -0.031 0.000 1.190 57 D CA -0.568 53.422 54.000 -0.017 0.000 0.867 57 D CB 0.340 41.133 40.800 -0.011 0.000 1.050 57 D HN 0.319 9.060 8.370 -0.028 -0.387 0.491 58 T N 3.342 117.883 114.554 -0.022 0.000 3.176 58 T HA 0.234 4.531 4.350 -0.089 0.000 0.263 58 T C 0.739 175.442 174.700 0.005 0.000 1.021 58 T CA -1.022 61.055 62.100 -0.039 0.000 0.905 58 T CB 0.353 69.212 68.868 -0.015 0.000 1.057 58 T HN 0.035 8.272 8.240 -0.005 0.000 0.558 59 T N 2.419 116.981 114.554 0.013 0.000 2.833 59 T HA -0.274 4.101 4.350 0.042 0.000 0.269 59 T C 1.287 176.016 174.700 0.048 0.000 1.054 59 T CA 3.278 65.397 62.100 0.032 0.000 1.135 59 T CB -0.333 68.550 68.868 0.025 0.000 0.869 59 T HN 0.153 8.686 8.240 0.005 -0.291 0.466 60 K N -0.672 119.748 120.400 0.032 0.000 2.393 60 K HA 0.052 4.419 4.320 0.078 0.000 0.193 60 K C -0.582 176.021 176.600 0.005 0.000 1.026 60 K CA -0.099 56.214 56.287 0.043 0.000 1.064 60 K CB 0.671 33.189 32.500 0.030 0.000 0.833 60 K HN 0.116 8.374 8.250 0.013 0.000 0.521 61 G N -3.883 104.891 108.800 -0.044 0.000 2.347 61 G HA2 -0.141 3.739 3.960 -0.214 0.000 0.477 61 G HA3 -0.141 3.613 3.960 -0.365 -0.013 0.477 61 G C -2.955 171.798 174.900 -0.244 0.000 1.349 61 G CA -0.439 44.532 45.100 -0.215 0.000 1.000 61 G HN -0.860 7.245 8.290 -0.030 0.167 0.605 62 V N -1.142 118.503 119.914 -0.448 0.000 2.686 62 V HA 0.601 4.714 4.120 -0.337 -0.195 0.306 62 V C -2.239 173.746 176.094 -0.181 0.000 1.065 62 V CA -0.906 61.093 62.300 -0.502 0.000 0.894 62 V CB 3.935 35.107 31.823 -1.086 0.000 1.004 62 V HN 0.570 8.402 8.190 -0.595 0.000 0.424 63 L N 6.912 128.055 121.223 -0.134 0.000 2.316 63 L HA 0.584 5.157 4.340 0.151 -0.142 0.280 63 L C -2.264 174.515 176.870 -0.151 0.000 1.006 63 L CA -1.496 53.335 54.840 -0.015 0.000 0.836 63 L CB 2.593 44.638 42.059 -0.023 0.000 1.221 63 L HN 0.629 8.732 8.230 -0.213 0.000 0.418 64 F N 7.040 126.963 119.950 -0.045 0.000 2.411 64 F HA 0.432 5.121 4.527 -0.053 -0.194 0.355 64 F C -0.819 174.985 175.800 0.007 0.000 1.117 64 F CA -0.704 57.256 58.000 -0.067 0.000 1.139 64 F CB 1.189 40.076 39.000 -0.187 0.000 1.120 64 F HN 0.886 9.380 8.300 0.322 0.000 0.493 65 L N 4.606 125.948 121.223 0.197 0.000 2.280 65 L HA 0.724 5.347 4.340 0.162 -0.185 0.287 65 L C -0.842 176.147 176.870 0.198 0.000 1.023 65 L CA -1.117 53.821 54.840 0.164 0.000 0.819 65 L CB 0.652 42.774 42.059 0.106 0.000 1.212 65 L HN 0.804 9.138 8.230 0.173 0.000 0.420 66 V N -2.021 118.014 119.914 0.201 0.000 3.019 66 V HA 1.033 5.492 4.120 0.200 -0.219 0.317 66 V C 0.423 176.603 176.094 0.144 0.000 1.094 66 V CA -3.803 58.616 62.300 0.197 0.000 1.000 66 V CB 3.898 35.863 31.823 0.236 0.000 1.060 66 V HN 0.708 9.020 8.190 0.203 0.000 0.443 67 D N 0.233 120.697 120.400 0.107 0.000 2.084 67 D HA -0.214 4.467 4.640 0.068 0.000 0.194 67 D C -0.324 176.006 176.300 0.051 0.000 0.990 67 D CA 2.730 56.769 54.000 0.065 0.000 0.826 67 D CB 0.206 41.028 40.800 0.035 0.000 0.971 67 D HN -0.120 8.315 8.370 0.108 0.000 0.453 68 T N -7.304 107.269 114.554 0.031 0.000 2.900 68 T HA 0.189 4.555 4.350 0.027 0.000 0.303 68 T C -0.854 173.784 174.700 -0.104 0.000 1.142 68 T CA -2.097 60.002 62.100 -0.001 0.000 1.007 68 T CB 2.000 70.859 68.868 -0.015 0.000 1.156 68 T HN -0.687 7.572 8.240 0.032 0.000 0.490 69 W N 5.910 126.984 121.300 -0.376 0.000 2.251 69 W HA -0.142 3.586 4.660 -1.553 0.000 0.327 69 W C 0.597 176.728 176.519 -0.648 0.000 1.361 69 W CA 2.353 59.197 57.345 -0.834 0.000 1.234 69 W CB 0.188 29.296 29.460 -0.587 0.000 1.212 69 W HN 0.374 8.593 8.180 0.066 0.000 0.557 70 G N 5.997 114.091 108.800 -1.177 0.000 2.205 70 G HA2 -0.471 3.346 3.960 -0.239 0.000 0.261 70 G HA3 -0.471 3.428 3.960 -0.101 0.000 0.261 70 G C -0.735 174.112 174.900 -0.088 0.000 0.980 70 G CA 0.038 44.947 45.100 -0.318 0.000 0.632 70 G HN 0.414 7.003 8.290 -2.835 0.000 0.533 71 G N -1.719 107.026 108.800 -0.091 0.000 2.616 71 G HA2 0.124 4.018 3.960 -0.111 0.000 0.268 71 G HA3 0.124 4.005 3.960 -0.133 0.000 0.268 71 G C -0.078 174.763 174.900 -0.097 0.000 1.213 71 G CA -1.158 43.880 45.100 -0.103 0.000 0.926 71 G HN -0.787 7.360 8.290 -0.139 0.059 0.523 72 S N 0.679 116.230 115.700 -0.248 0.000 2.359 72 S HA -0.209 4.185 4.470 -0.126 0.000 0.224 72 S C 0.051 174.564 174.600 -0.145 0.000 1.035 72 S CA 6.620 64.678 58.200 -0.236 0.000 1.018 72 S CB -1.552 61.377 63.200 -0.452 0.000 0.876 72 S HN 0.642 8.732 8.310 -0.366 0.000 0.448 73 P HA -0.272 4.175 4.420 0.046 0.000 0.216 73 P C 1.019 178.376 177.300 0.095 0.000 1.153 73 P CA 2.717 65.829 63.100 0.019 0.000 0.858 73 P CB -0.298 31.415 31.700 0.022 0.000 0.789 74 F N -1.711 118.166 119.950 -0.122 0.000 2.113 74 F HA -0.375 4.041 4.527 -0.185 0.000 0.297 74 F C 1.143 176.793 175.800 -0.250 0.000 1.103 74 F CA 3.536 61.410 58.000 -0.210 0.000 1.248 74 F CB 0.107 38.928 39.000 -0.300 0.000 0.999 74 F HN -0.167 8.200 8.300 0.123 0.006 0.475 75 N N -0.229 118.405 118.700 -0.111 0.000 2.120 75 N HA -0.420 4.140 4.740 -0.300 0.000 0.188 75 N C 2.405 177.776 175.510 -0.232 0.000 1.024 75 N CA 3.110 56.045 53.050 -0.192 0.000 0.852 75 N CB -0.593 37.859 38.487 -0.059 0.000 1.003 75 N HN 0.340 8.643 8.380 0.050 0.108 0.424 76 A N -0.762 121.983 122.820 -0.125 0.000 1.898 76 A HA -0.160 4.116 4.320 -0.074 0.000 0.216 76 A C 1.825 179.274 177.584 -0.225 0.000 1.181 76 A CA 2.959 54.960 52.037 -0.061 0.000 0.620 76 A CB -0.709 18.359 19.000 0.114 0.000 0.819 76 A HN 0.244 8.352 8.150 -0.070 0.000 0.442 77 A N -2.153 120.412 122.820 -0.425 0.000 1.933 77 A HA -0.339 3.095 4.320 -1.478 0.000 0.218 77 A C 2.088 179.167 177.584 -0.841 0.000 1.175 77 A CA 2.820 54.219 52.037 -1.064 0.000 0.628 77 A CB -0.910 17.371 19.000 -1.198 0.000 0.814 77 A HN -0.331 7.673 8.150 -0.242 0.000 0.444 78 S N -0.903 114.358 115.700 -0.732 0.000 2.383 78 S HA -0.483 3.629 4.470 -0.597 0.000 0.229 78 S C 2.137 176.514 174.600 -0.371 0.000 1.030 78 S CA 3.657 61.491 58.200 -0.610 0.000 1.002 78 S CB -0.143 62.630 63.200 -0.713 0.000 0.829 78 S HN -0.072 7.768 8.310 -0.766 0.010 0.467 79 R N -0.844 119.472 120.500 -0.308 0.000 2.148 79 R HA -0.215 4.024 4.340 -0.169 0.000 0.227 79 R C 1.533 177.724 176.300 -0.181 0.000 1.103 79 R CA 2.610 58.593 56.100 -0.196 0.000 0.983 79 R CB -0.094 30.123 30.300 -0.138 0.000 0.874 79 R HN -0.661 7.307 8.270 -0.332 0.102 0.451 80 I N -2.400 118.029 120.570 -0.236 0.000 2.333 80 I HA -0.179 3.923 4.170 -0.112 0.000 0.246 80 I C 1.911 177.947 176.117 -0.134 0.000 1.106 80 I CA 2.869 64.070 61.300 -0.164 0.000 1.411 80 I CB 0.756 38.651 38.000 -0.175 0.000 1.082 80 I HN -0.704 7.176 8.210 -0.337 0.127 0.420 81 V N -1.353 118.478 119.914 -0.138 0.000 3.129 81 V HA -0.162 3.978 4.120 0.034 0.000 0.259 81 V C 1.297 177.337 176.094 -0.089 0.000 1.116 81 V CA 2.483 64.773 62.300 -0.015 0.000 1.127 81 V CB -1.411 30.471 31.823 0.098 0.000 0.742 81 V HN -0.245 7.783 8.190 -0.270 0.000 0.474 82 V N 0.756 120.596 119.914 -0.123 0.000 2.251 82 V HA -0.468 3.603 4.120 -0.081 0.000 0.259 82 V C 0.741 176.783 176.094 -0.086 0.000 1.078 82 V CA 3.197 65.438 62.300 -0.098 0.000 1.072 82 V CB -0.413 31.349 31.823 -0.101 0.000 0.681 82 V HN -0.652 7.409 8.190 -0.153 0.037 0.454 83 D N -3.295 117.033 120.400 -0.119 0.000 2.804 83 D HA 0.103 4.694 4.640 -0.081 0.000 0.308 83 D C -1.324 174.879 176.300 -0.162 0.000 1.371 83 D CA -0.800 53.134 54.000 -0.110 0.000 0.823 83 D CB -0.521 40.224 40.800 -0.092 0.000 1.126 83 D HN 0.079 8.361 8.370 -0.147 0.000 0.467 84 K N 0.845 121.119 120.400 -0.210 0.000 2.244 84 K HA 0.239 4.372 4.320 -0.312 0.000 0.260 84 K C -0.773 175.715 176.600 -0.187 0.000 0.951 84 K CA -1.076 55.011 56.287 -0.333 0.000 0.826 84 K CB 1.983 34.007 32.500 -0.793 0.000 1.108 84 K HN -0.246 7.836 8.250 -0.168 0.068 0.433 85 E N 3.879 123.964 120.200 -0.191 0.000 2.354 85 E HA -0.055 4.219 4.350 -0.127 0.000 0.269 85 E C -0.196 176.320 176.600 -0.140 0.000 1.036 85 E CA 0.426 56.703 56.400 -0.205 0.000 0.876 85 E CB 0.882 30.364 29.700 -0.363 0.000 1.009 85 E HN 0.489 8.712 8.360 -0.228 0.000 0.416 86 H N -2.674 116.213 119.070 -0.305 0.000 2.862 86 H HA -0.308 3.217 4.556 -1.719 0.000 0.290 86 H C -1.880 172.904 175.328 -0.908 0.000 1.211 86 H CA 0.413 55.842 56.048 -1.032 0.000 1.140 86 H CB -1.297 27.988 29.762 -0.795 0.000 1.341 86 H HN 0.412 8.677 8.280 -0.026 0.000 0.392 87 Y N -3.097 117.011 120.300 -0.321 0.000 2.391 87 Y HA 0.911 5.764 4.550 0.063 -0.265 0.341 87 Y C -0.588 175.457 175.900 0.243 0.000 0.965 87 Y CA -1.800 56.312 58.100 0.019 0.000 1.067 87 Y CB 2.340 40.825 38.460 0.042 0.000 1.199 87 Y HN -0.785 7.532 8.280 0.095 0.019 0.450 88 E N 2.749 123.245 120.200 0.493 0.000 2.390 88 E HA 0.336 4.861 4.350 0.291 0.000 0.277 88 E C -2.549 174.226 176.600 0.292 0.000 0.939 88 E CA -2.078 54.547 56.400 0.374 0.000 0.769 88 E CB 4.393 34.330 29.700 0.394 0.000 1.251 88 E HN 0.586 9.226 8.360 0.468 0.000 0.450 89 V N 2.919 122.933 119.914 0.166 0.000 2.487 89 V HA 0.631 5.064 4.120 0.198 -0.194 0.298 89 V C -0.432 175.780 176.094 0.196 0.000 1.028 89 V CA -1.671 60.697 62.300 0.114 0.000 0.860 89 V CB 1.388 33.100 31.823 -0.185 0.000 0.991 89 V HN 0.319 8.597 8.190 0.147 0.000 0.427 90 I N 7.674 128.372 120.570 0.212 0.000 2.410 90 I HA 0.230 4.564 4.170 0.272 0.000 0.286 90 I C -1.519 174.741 176.117 0.239 0.000 1.009 90 I CA -1.133 60.301 61.300 0.223 0.000 1.111 90 I CB 2.823 40.906 38.000 0.138 0.000 1.262 90 I HN 0.950 9.281 8.210 0.203 0.000 0.443 91 A N 6.980 129.973 122.820 0.288 0.000 2.287 91 A HA 0.208 4.815 4.320 0.214 -0.158 0.273 91 A C 0.662 178.332 177.584 0.143 0.000 1.091 91 A CA -0.623 51.547 52.037 0.222 0.000 0.817 91 A CB 0.966 20.089 19.000 0.206 0.000 1.069 91 A HN 0.417 8.780 8.150 0.355 0.000 0.492 92 G N 0.055 108.916 108.800 0.102 0.000 2.137 92 G HA2 -0.296 3.799 3.960 0.054 0.000 0.237 92 G HA3 -0.296 3.700 3.960 0.061 0.000 0.237 92 G C 0.108 175.044 174.900 0.061 0.000 1.002 92 G CA -0.113 45.028 45.100 0.068 0.000 0.702 92 G HN -0.205 8.031 8.290 0.100 0.114 0.515 93 V N 0.554 120.512 119.914 0.073 0.000 2.681 93 V HA -0.239 3.916 4.120 0.058 0.000 0.306 93 V C -1.585 174.534 176.094 0.043 0.000 1.077 93 V CA 1.160 63.497 62.300 0.062 0.000 1.224 93 V CB 0.570 32.438 31.823 0.076 0.000 0.879 93 V HN -0.520 7.724 8.190 0.090 0.000 0.494 94 N N 5.811 124.530 118.700 0.032 0.000 2.647 94 N HA 0.087 4.841 4.740 0.022 0.000 0.266 94 N C 0.059 175.578 175.510 0.017 0.000 1.373 94 N CA -1.636 51.427 53.050 0.022 0.000 0.807 94 N CB 2.540 41.038 38.487 0.017 0.000 1.513 94 N HN -0.405 7.995 8.380 0.032 0.000 0.505 95 I N -0.295 120.282 120.570 0.011 0.000 2.226 95 I HA -0.110 4.064 4.170 0.008 0.000 0.245 95 I C -0.078 176.043 176.117 0.005 0.000 1.100 95 I CA 3.643 64.947 61.300 0.007 0.000 1.374 95 I CB -3.155 34.847 38.000 0.003 0.000 1.057 95 I HN 0.514 8.730 8.210 0.010 0.000 0.413 96 P HA -0.241 4.179 4.420 0.001 0.000 0.215 96 P C 1.474 178.775 177.300 0.002 0.000 1.153 96 P CA 3.046 66.147 63.100 0.002 0.000 0.853 96 P CB -0.477 31.224 31.700 0.002 0.000 0.788 97 M N -1.343 118.260 119.600 0.006 0.000 2.086 97 M HA -0.338 4.142 4.480 -0.000 0.000 0.261 97 M C 2.064 178.366 176.300 0.003 0.000 1.067 97 M CA 3.658 58.961 55.300 0.005 0.000 1.116 97 M CB 0.077 32.686 32.600 0.015 0.000 1.348 97 M HN -0.277 8.324 8.290 0.009 -0.305 0.407 98 L N -0.803 120.425 121.223 0.009 0.000 2.017 98 L HA -0.329 4.016 4.340 0.009 0.000 0.208 98 L C 1.959 178.830 176.870 0.002 0.000 1.073 98 L CA 3.359 58.204 54.840 0.008 0.000 0.745 98 L CB -0.594 41.473 42.059 0.013 0.000 0.894 98 L HN -0.182 8.055 8.230 0.012 0.000 0.432 99 V N -0.456 119.458 119.914 0.001 0.000 2.295 99 V HA -0.549 3.571 4.120 -0.000 0.000 0.246 99 V C 2.310 178.401 176.094 -0.005 0.000 1.049 99 V CA 4.740 67.039 62.300 -0.001 0.000 1.024 99 V CB -0.637 31.185 31.823 -0.001 0.000 0.648 99 V HN 0.317 8.508 8.190 0.002 0.000 0.447 100 E N -1.177 119.019 120.200 -0.007 0.000 2.077 100 E HA -0.249 4.095 4.350 -0.011 0.000 0.193 100 E C 2.933 179.523 176.600 -0.017 0.000 0.989 100 E CA 2.924 59.317 56.400 -0.012 0.000 0.800 100 E CB -0.692 29.001 29.700 -0.012 0.000 0.746 100 E HN -0.143 8.214 8.360 -0.005 0.000 0.452 101 T N 3.326 117.868 114.554 -0.019 0.000 2.737 101 T HA -0.327 4.000 4.350 -0.039 0.000 0.265 101 T C 1.876 176.561 174.700 -0.025 0.000 1.038 101 T CA 5.289 67.371 62.100 -0.029 0.000 1.144 101 T CB -0.100 68.750 68.868 -0.030 0.000 0.866 101 T HN -0.195 8.036 8.240 -0.014 0.000 0.434 102 L N 0.182 121.396 121.223 -0.014 0.000 2.083 102 L HA -0.416 3.917 4.340 -0.012 0.000 0.209 102 L C 1.791 178.655 176.870 -0.010 0.000 1.083 102 L CA 3.173 58.007 54.840 -0.010 0.000 0.752 102 L CB -0.405 41.653 42.059 -0.002 0.000 0.899 102 L HN -0.124 8.100 8.230 -0.010 0.000 0.433 103 M N -2.129 117.465 119.600 -0.010 0.000 2.099 103 M HA -0.411 4.065 4.480 -0.007 0.000 0.262 103 M C 2.737 179.029 176.300 -0.013 0.000 1.067 103 M CA 3.620 58.915 55.300 -0.009 0.000 1.124 103 M CB 0.070 32.665 32.600 -0.009 0.000 1.353 103 M HN -0.269 8.014 8.290 -0.010 0.000 0.410 104 A N -1.370 121.439 122.820 -0.018 0.000 1.969 104 A HA -0.197 4.112 4.320 -0.018 0.000 0.218 104 A C 1.832 179.402 177.584 -0.023 0.000 1.169 104 A CA 2.473 54.497 52.037 -0.022 0.000 0.635 104 A CB -0.717 18.264 19.000 -0.031 0.000 0.810 104 A HN 0.061 8.199 8.150 -0.020 0.000 0.445 105 R N -1.696 118.790 120.500 -0.025 0.000 2.139 105 R HA -0.338 3.985 4.340 -0.029 0.000 0.243 105 R C 2.058 178.350 176.300 -0.014 0.000 1.145 105 R CA 3.338 59.425 56.100 -0.023 0.000 0.976 105 R CB -0.089 30.198 30.300 -0.022 0.000 0.866 105 R HN -0.282 7.954 8.270 -0.025 0.018 0.449 106 D N -2.114 118.280 120.400 -0.010 0.000 2.312 106 D HA -0.022 4.616 4.640 -0.005 0.000 0.211 106 D C 0.847 177.144 176.300 -0.006 0.000 0.964 106 D CA 2.075 56.071 54.000 -0.006 0.000 0.877 106 D CB -0.289 40.508 40.800 -0.004 0.000 0.924 106 D HN -0.613 7.726 8.370 -0.011 0.024 0.515 107 D N -2.277 118.118 120.400 -0.008 0.000 2.336 107 D HA 0.080 4.718 4.640 -0.004 0.000 0.228 107 D C -1.024 175.272 176.300 -0.007 0.000 1.120 107 D CA 0.064 54.060 54.000 -0.007 0.000 0.839 107 D CB -0.131 40.664 40.800 -0.008 0.000 0.932 107 D HN -0.545 7.664 8.370 -0.011 0.155 0.509 108 D N -1.214 119.182 120.400 -0.006 0.000 2.735 108 D HA -0.313 4.325 4.640 -0.004 0.000 0.235 108 D C -2.029 174.267 176.300 -0.007 0.000 1.175 108 D CA 0.332 54.330 54.000 -0.004 0.000 0.683 108 D CB -0.158 40.643 40.800 0.001 0.000 1.008 108 D HN -0.635 7.596 8.370 -0.007 0.135 0.416 109 P HA 0.098 4.508 4.420 -0.016 0.000 0.274 109 P C -0.639 176.649 177.300 -0.020 0.000 1.256 109 P CA -0.457 62.630 63.100 -0.022 0.000 0.795 109 P CB 1.237 32.914 31.700 -0.039 0.000 1.038 110 S N -0.868 114.820 115.700 -0.019 0.000 2.614 110 S HA 0.017 4.484 4.470 -0.006 0.000 0.265 110 S C 1.055 175.638 174.600 -0.030 0.000 1.303 110 S CA -0.533 57.660 58.200 -0.011 0.000 1.000 110 S CB 2.193 65.397 63.200 0.006 0.000 0.935 110 S HN -0.289 8.264 8.310 -0.020 -0.255 0.551 111 F N 2.835 122.660 119.950 -0.209 0.000 2.069 111 F HA -0.401 4.019 4.527 -0.178 0.000 0.298 111 F C 1.245 176.984 175.800 -0.101 0.000 1.113 111 F CA 4.989 62.856 58.000 -0.221 0.000 1.214 111 F CB 0.376 39.098 39.000 -0.463 0.000 0.978 111 F HN 0.571 8.868 8.300 -0.005 0.000 0.474 112 D N -2.043 118.345 120.400 -0.019 0.000 2.149 112 D HA -0.354 4.247 4.640 -0.065 0.000 0.198 112 D C 2.600 178.837 176.300 -0.106 0.000 0.990 112 D CA 3.644 57.617 54.000 -0.045 0.000 0.839 112 D CB -0.772 40.058 40.800 0.051 0.000 0.948 112 D HN 0.181 8.609 8.370 0.097 0.000 0.460 113 E N 0.366 120.513 120.200 -0.087 0.000 2.051 113 E HA -0.325 3.991 4.350 -0.057 0.000 0.192 113 E C 2.552 179.078 176.600 -0.124 0.000 0.991 113 E CA 2.672 59.024 56.400 -0.079 0.000 0.799 113 E CB 0.009 29.677 29.700 -0.053 0.000 0.748 113 E HN -0.632 7.676 8.360 -0.062 0.015 0.449 114 L N 0.025 121.133 121.223 -0.190 0.000 2.017 114 L HA -0.293 3.963 4.340 -0.141 0.000 0.208 114 L C 1.769 178.490 176.870 -0.249 0.000 1.073 114 L CA 3.211 57.922 54.840 -0.215 0.000 0.745 114 L CB -0.257 41.653 42.059 -0.249 0.000 0.894 114 L HN -0.166 7.942 8.230 -0.203 0.000 0.432 115 V N -0.892 118.797 119.914 -0.375 0.000 2.287 115 V HA -0.578 3.384 4.120 -0.263 0.000 0.248 115 V C 1.888 177.903 176.094 -0.132 0.000 1.053 115 V CA 3.645 65.775 62.300 -0.284 0.000 1.027 115 V CB -1.342 30.290 31.823 -0.319 0.000 0.646 115 V HN 0.015 7.898 8.190 -0.511 0.000 0.447 116 A N -0.564 122.193 122.820 -0.106 0.000 1.908 116 A HA -0.287 4.012 4.320 -0.035 0.000 0.218 116 A C 2.181 179.736 177.584 -0.047 0.000 1.181 116 A CA 3.193 55.197 52.037 -0.054 0.000 0.627 116 A CB -0.724 18.252 19.000 -0.041 0.000 0.818 116 A HN -0.396 7.675 8.150 -0.131 0.000 0.445 117 L N -1.026 120.161 121.223 -0.061 0.000 2.046 117 L HA -0.355 3.964 4.340 -0.035 0.000 0.208 117 L C 1.666 178.512 176.870 -0.040 0.000 1.077 117 L CA 2.675 57.487 54.840 -0.047 0.000 0.747 117 L CB -0.591 41.436 42.059 -0.053 0.000 0.896 117 L HN -0.251 7.930 8.230 -0.081 0.000 0.432 118 A N -0.560 122.228 122.820 -0.053 0.000 1.877 118 A HA -0.219 4.084 4.320 -0.028 0.000 0.216 118 A C 2.433 180.010 177.584 -0.011 0.000 1.186 118 A CA 2.949 54.966 52.037 -0.034 0.000 0.620 118 A CB -0.653 18.320 19.000 -0.044 0.000 0.822 118 A HN 0.210 8.313 8.150 -0.079 0.000 0.443 119 V N -1.250 118.659 119.914 -0.009 0.000 2.307 119 V HA -0.481 3.651 4.120 0.020 0.000 0.245 119 V C 1.810 177.904 176.094 0.001 0.000 1.045 119 V CA 4.131 66.435 62.300 0.007 0.000 1.024 119 V CB -1.077 30.753 31.823 0.013 0.000 0.651 119 V HN -0.457 7.719 8.190 -0.023 0.000 0.449 120 E N -0.329 119.866 120.200 -0.008 0.000 2.051 120 E HA -0.339 4.007 4.350 -0.006 0.000 0.192 120 E C 2.208 178.804 176.600 -0.007 0.000 0.991 120 E CA 3.694 60.089 56.400 -0.008 0.000 0.799 120 E CB 0.008 29.701 29.700 -0.012 0.000 0.748 120 E HN -0.079 8.273 8.360 -0.014 0.000 0.449 121 T N -1.611 112.938 114.554 -0.009 0.000 2.904 121 T HA -0.218 4.128 4.350 -0.007 0.000 0.267 121 T C 2.408 177.106 174.700 -0.002 0.000 1.059 121 T CA 3.295 65.391 62.100 -0.007 0.000 1.137 121 T CB -0.807 68.055 68.868 -0.010 0.000 0.879 121 T HN 0.140 8.373 8.240 -0.012 0.000 0.467 122 G N 1.716 110.517 108.800 0.002 0.000 2.421 122 G HA2 -0.288 3.833 3.960 0.009 0.000 0.216 122 G HA3 -0.288 3.680 3.960 0.014 0.000 0.216 122 G C 0.674 175.577 174.900 0.006 0.000 1.171 122 G CA 1.596 46.701 45.100 0.008 0.000 0.775 122 G HN -0.257 8.016 8.290 0.001 0.017 0.543 123 R N -0.301 120.201 120.500 0.003 0.000 2.073 123 R HA -0.213 4.127 4.340 -0.000 0.000 0.229 123 R C 2.603 178.901 176.300 -0.003 0.000 1.120 123 R CA 2.988 59.088 56.100 -0.001 0.000 0.967 123 R CB -0.041 30.257 30.300 -0.004 0.000 0.862 123 R HN -0.450 7.821 8.270 0.003 0.000 0.436 124 E N -0.480 119.718 120.200 -0.004 0.000 2.274 124 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 124 E C 1.415 178.013 176.600 -0.003 0.000 0.996 124 E CA 1.608 58.005 56.400 -0.004 0.000 0.840 124 E CB -0.215 29.482 29.700 -0.005 0.000 0.772 124 E HN -0.100 8.258 8.360 -0.004 0.000 0.491 125 G N -1.679 107.120 108.800 -0.002 0.000 2.534 125 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.217 125 G HA3 -0.116 3.844 3.960 0.001 0.000 0.217 125 G C -0.256 174.644 174.900 -0.000 0.000 1.128 125 G CA 0.423 45.522 45.100 -0.001 0.000 0.784 125 G HN -0.369 7.780 8.290 -0.001 0.141 0.542 126 V N 2.544 122.457 119.914 -0.001 0.000 2.389 126 V HA -0.050 4.070 4.120 -0.000 0.000 0.264 126 V C -0.956 175.136 176.094 -0.003 0.000 1.049 126 V CA -0.224 62.076 62.300 -0.001 0.000 0.932 126 V CB -0.913 30.909 31.823 -0.002 0.000 1.011 126 V HN -0.805 7.228 8.190 -0.001 0.156 0.475 127 K N 6.012 126.410 120.400 -0.002 0.000 2.557 127 K HA 0.194 4.512 4.320 -0.004 0.000 0.257 127 K C -1.567 175.032 176.600 -0.003 0.000 0.933 127 K CA -0.448 55.837 56.287 -0.003 0.000 0.820 127 K CB 3.067 35.565 32.500 -0.003 0.000 1.330 127 K HN 0.005 8.254 8.250 -0.001 0.000 0.432 128 A N 2.966 125.784 122.820 -0.003 0.000 2.304 128 A HA 0.332 4.650 4.320 -0.002 0.000 0.301 128 A C -0.155 177.428 177.584 -0.002 0.000 1.132 128 A CA -0.380 51.656 52.037 -0.003 0.000 0.819 128 A CB 0.869 19.867 19.000 -0.003 0.000 1.094 128 A HN 0.154 8.302 8.150 -0.004 0.000 0.492 129 L N 1.341 122.563 121.223 -0.002 0.000 1.988 129 L HA -0.159 4.179 4.340 -0.002 0.000 0.207 129 L C -0.135 176.734 176.870 -0.002 0.000 1.071 129 L CA 0.890 55.729 54.840 -0.002 0.000 0.744 129 L CB -0.067 41.991 42.059 -0.001 0.000 0.893 129 L HN 0.212 8.441 8.230 -0.002 0.000 0.433 130 K N -3.641 116.758 120.400 -0.002 0.000 0.841 130 K HA -0.265 4.053 4.320 -0.002 0.000 0.809 130 K C -1.576 175.023 176.600 -0.002 0.000 2.059 130 K CA 0.215 56.500 56.287 -0.002 0.000 1.442 130 K CB -0.163 32.336 32.500 -0.003 0.000 2.678 130 K HN -0.308 7.941 8.250 -0.002 0.000 0.259 131 A N 0.962 123.781 122.820 -0.002 0.000 2.445 131 A HA -0.013 4.306 4.320 -0.002 0.000 0.242 131 A C -0.696 176.887 177.584 -0.002 0.000 1.075 131 A CA 0.481 52.517 52.037 -0.002 0.000 0.777 131 A CB 0.348 19.347 19.000 -0.002 0.000 1.013 131 A HN -0.209 7.939 8.150 -0.002 0.000 0.493 132 K N 2.268 122.667 120.400 -0.002 0.000 2.203 132 K HA 0.304 4.623 4.320 -0.002 0.000 0.251 132 K C -1.927 174.672 176.600 -0.002 0.000 0.944 132 K CA -2.673 53.613 56.287 -0.002 0.000 0.829 132 K CB 0.236 32.735 32.500 -0.002 0.000 1.125 132 K HN 0.007 8.256 8.250 -0.002 0.000 0.430 133 P HA 0.101 4.520 4.420 -0.002 0.000 0.269 133 P C -0.959 176.340 177.300 -0.002 0.000 1.209 133 P CA -0.095 63.004 63.100 -0.002 0.000 0.776 133 P CB 0.571 32.270 31.700 -0.002 0.000 0.876 134 V N 0.000 119.913 119.914 -0.001 0.000 2.409 134 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 134 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 134 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 134 V HN 0.000 8.189 8.190 -0.002 0.000 0.556