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_B 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 0.604 121.176 120.570 0.004 0.000 2.588 3 I HA -0.163 4.016 4.170 0.014 0.000 0.283 3 I C -0.280 175.822 176.117 -0.025 0.000 1.119 3 I CA 1.013 62.322 61.300 0.014 0.000 1.419 3 I CB 0.641 38.681 38.000 0.067 0.000 1.394 3 I HN 0.507 8.719 8.210 0.003 0.000 0.562 4 A N 7.239 130.021 122.820 -0.064 0.000 2.388 4 A HA 0.550 4.982 4.320 -0.077 -0.158 0.257 4 A C -1.182 176.315 177.584 -0.144 0.000 1.095 4 A CA -1.058 50.913 52.037 -0.110 0.000 0.791 4 A CB 1.485 20.387 19.000 -0.164 0.000 1.029 4 A HN 0.250 8.358 8.150 -0.071 0.000 0.489 5 I N 1.530 122.026 120.570 -0.124 0.000 2.498 5 I HA 0.789 5.078 4.170 -0.170 -0.221 0.290 5 I C -1.361 174.683 176.117 -0.122 0.000 1.032 5 I CA -1.209 60.017 61.300 -0.123 0.000 1.073 5 I CB 3.336 41.308 38.000 -0.046 0.000 1.251 5 I HN -0.311 7.844 8.210 -0.092 0.000 0.426 6 V N 7.101 126.902 119.914 -0.188 0.000 2.487 6 V HA 0.551 4.903 4.120 0.031 -0.213 0.298 6 V C -1.420 174.745 176.094 0.119 0.000 1.028 6 V CA -2.073 60.188 62.300 -0.065 0.000 0.860 6 V CB 2.481 34.154 31.823 -0.251 0.000 0.991 6 V HN 0.565 8.596 8.190 -0.266 0.000 0.427 7 I N 6.096 126.811 120.570 0.242 0.000 2.377 7 I HA 0.800 5.333 4.170 0.233 -0.223 0.293 7 I C -1.093 175.239 176.117 0.358 0.000 0.987 7 I CA -1.658 59.802 61.300 0.266 0.000 1.185 7 I CB 2.323 40.446 38.000 0.206 0.000 1.341 7 I HN 0.699 8.969 8.210 0.271 0.103 0.455 8 G N 4.986 113.992 108.800 0.343 0.000 2.687 8 G HA2 0.626 4.904 3.960 0.280 0.000 0.301 8 G HA3 0.626 4.829 3.960 0.405 0.000 0.301 8 G C -2.655 172.359 174.900 0.191 0.000 1.416 8 G CA -0.819 44.467 45.100 0.309 0.000 1.005 8 G HN 0.400 8.872 8.290 0.303 0.000 0.509 9 T N 2.343 116.971 114.554 0.123 0.000 2.843 9 T HA 0.433 5.113 4.350 0.048 -0.302 0.302 9 T C -1.814 172.895 174.700 0.014 0.000 1.232 9 T CA -2.253 59.882 62.100 0.057 0.000 1.009 9 T CB 2.733 71.633 68.868 0.052 0.000 1.254 9 T HN -0.365 7.954 8.240 0.132 0.000 0.504 10 E N 2.412 122.591 120.200 -0.035 0.000 2.392 10 E HA -0.276 4.125 4.350 0.084 0.000 0.264 10 E C 0.540 177.093 176.600 -0.080 0.000 1.024 10 E CA 1.283 57.679 56.400 -0.006 0.000 0.903 10 E CB 0.533 30.204 29.700 -0.049 0.000 0.963 10 E HN 0.182 8.858 8.360 -0.037 -0.339 0.432 11 G N 3.509 112.155 108.800 -0.257 0.000 2.512 11 G HA2 -0.313 2.610 3.960 -1.795 0.000 0.254 11 G HA3 -0.313 3.271 3.960 -0.628 0.000 0.254 11 G C -1.014 173.374 174.900 -0.854 0.000 1.199 11 G CA 0.309 44.841 45.100 -0.946 0.000 0.941 11 G HN 0.591 8.804 8.290 0.014 0.086 0.569 12 W N 1.739 123.079 121.300 0.067 0.000 2.506 12 W HA 0.205 4.901 4.660 0.060 0.000 0.394 12 W C -0.554 175.936 176.519 -0.048 0.000 0.920 12 W CA -1.005 56.354 57.345 0.023 0.000 2.221 12 W CB -0.671 28.792 29.460 0.005 0.000 1.197 12 W HN 0.169 8.408 8.180 0.098 0.000 0.627 13 A N 0.577 123.462 122.820 0.109 0.000 2.016 13 A HA -0.151 4.200 4.320 0.051 0.000 0.217 13 A C 0.985 178.548 177.584 -0.035 0.000 1.162 13 A CA 2.331 54.395 52.037 0.044 0.000 0.662 13 A CB -0.785 18.242 19.000 0.046 0.000 0.812 13 A HN -0.514 7.675 8.150 0.065 0.000 0.450 14 A N -1.092 121.713 122.820 -0.026 0.000 1.892 14 A HA -0.441 3.880 4.320 0.002 0.000 0.218 14 A C 1.647 179.058 177.584 -0.290 0.000 1.188 14 A CA 3.282 55.294 52.037 -0.041 0.000 0.631 14 A CB -1.026 18.058 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 -1.735 118.051 120.200 -0.691 0.000 2.085 15 E HA -0.384 2.985 4.350 -1.634 0.000 0.194 15 E C 2.225 178.516 176.600 -0.515 0.000 0.994 15 E CA 3.206 58.898 56.400 -1.180 0.000 0.801 15 E CB -0.622 28.102 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 -1.387 118.234 119.800 -0.297 0.000 2.123 16 Q HA -0.218 4.029 4.340 -0.155 0.000 0.199 16 Q C 2.900 178.837 176.000 -0.106 0.000 0.966 16 Q CA 2.191 57.901 55.803 -0.155 0.000 0.845 16 Q CB -0.365 28.322 28.738 -0.084 0.000 0.907 16 Q HN -0.337 7.683 8.270 -0.273 0.086 0.439 17 L N -0.584 120.583 121.223 -0.093 0.000 2.083 17 L HA -0.335 3.986 4.340 -0.031 0.000 0.209 17 L C 2.344 179.186 176.870 -0.047 0.000 1.083 17 L CA 2.927 57.740 54.840 -0.046 0.000 0.752 17 L CB -0.483 41.565 42.059 -0.018 0.000 0.899 17 L HN 0.025 8.188 8.230 -0.111 0.000 0.433 18 L N -1.002 120.174 121.223 -0.078 0.000 2.056 18 L HA -0.341 3.995 4.340 -0.008 0.000 0.207 18 L C 1.418 178.263 176.870 -0.042 0.000 1.078 18 L CA 3.324 58.136 54.840 -0.045 0.000 0.749 18 L CB -0.612 41.418 42.059 -0.048 0.000 0.901 18 L HN -0.230 7.914 8.230 -0.133 0.006 0.433 19 K N -1.691 118.662 120.400 -0.077 0.000 2.097 19 K HA -0.313 3.988 4.320 -0.031 0.000 0.206 19 K C 2.613 179.195 176.600 -0.031 0.000 1.049 19 K CA 3.361 59.617 56.287 -0.051 0.000 0.933 19 K CB -0.437 32.021 32.500 -0.068 0.000 0.717 19 K HN -0.231 7.867 8.250 -0.129 0.074 0.442 20 T N 1.133 115.667 114.554 -0.033 0.000 2.708 20 T HA -0.307 4.032 4.350 -0.018 0.000 0.266 20 T C 1.638 176.331 174.700 -0.011 0.000 1.037 20 T CA 4.329 66.417 62.100 -0.020 0.000 1.146 20 T CB -0.163 68.694 68.868 -0.019 0.000 0.865 20 T HN -0.165 8.036 8.240 -0.046 0.011 0.435 21 A N 1.648 124.462 122.820 -0.010 0.000 1.908 21 A HA -0.394 3.925 4.320 -0.002 0.000 0.218 21 A C 1.777 179.361 177.584 0.000 0.000 1.181 21 A CA 3.315 55.350 52.037 -0.002 0.000 0.627 21 A CB -0.825 18.177 19.000 0.002 0.000 0.818 21 A HN -0.077 7.998 8.150 -0.015 0.067 0.445 22 E N -1.930 118.271 120.200 0.001 0.000 2.268 22 E HA -0.251 4.278 4.350 0.008 -0.174 0.195 22 E C 2.823 179.424 176.600 0.003 0.000 0.995 22 E CA 2.050 58.454 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 0.081 8.439 8.360 -0.002 0.000 0.491 23 M N -0.238 119.361 119.600 -0.002 0.000 2.254 23 M HA -0.234 4.245 4.480 -0.001 0.000 0.265 23 M C 0.683 176.982 176.300 -0.001 0.000 1.066 23 M CA 2.644 57.943 55.300 -0.002 0.000 1.123 23 M CB 0.033 32.630 32.600 -0.005 0.000 1.388 23 M HN -0.463 7.670 8.290 -0.005 0.154 0.425 24 L N -3.367 117.855 121.223 -0.001 0.000 2.162 24 L HA -0.193 4.147 4.340 -0.001 0.000 0.205 24 L C 1.208 178.078 176.870 0.001 0.000 1.086 24 L CA 1.935 56.774 54.840 -0.000 0.000 0.778 24 L CB 0.538 42.596 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 -6.544 114.680 121.223 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 0.018 54.860 54.840 0.003 0.000 0.883 25 L CB 1.164 43.225 42.059 0.003 0.000 1.136 25 L HN -0.043 8.081 8.230 0.002 0.108 0.492 26 G N -1.350 107.454 108.800 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 3.795 3.960 0.008 0.000 0.686 26 G C -1.838 173.069 174.900 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 7.637 8.290 0.005 0.120 0.584 27 E N 1.481 121.690 120.200 0.015 0.000 2.452 27 E HA -0.300 4.065 4.350 0.025 0.000 0.261 27 E C -0.736 175.877 176.600 0.023 0.000 0.987 27 E CA 1.187 57.600 56.400 0.022 0.000 0.926 27 E CB 0.285 30.000 29.700 0.025 0.000 0.934 27 E HN 0.201 8.570 8.360 0.014 0.000 0.452 28 Q N 3.729 123.547 119.800 0.030 0.000 2.266 28 Q HA 0.223 4.575 4.340 0.020 0.000 0.261 28 Q C -0.207 175.812 176.000 0.032 0.000 0.985 28 Q CA -0.818 55.002 55.803 0.028 0.000 0.873 28 Q CB 1.637 30.393 28.738 0.031 0.000 1.306 28 Q HN -0.068 8.426 8.270 0.037 -0.202 0.447 29 E N 1.899 122.113 120.200 0.022 0.000 2.222 29 E HA 0.119 4.483 4.350 0.024 0.000 0.267 29 E C -0.432 176.176 176.600 0.013 0.000 0.963 29 E CA -0.680 55.731 56.400 0.019 0.000 0.837 29 E CB 2.120 31.827 29.700 0.011 0.000 1.183 29 E HN 0.279 8.649 8.360 0.017 0.000 0.403 30 N N -1.315 117.390 118.700 0.008 0.000 2.740 30 N HA -0.357 4.377 4.740 -0.010 0.000 0.248 30 N C -2.087 173.419 175.510 -0.007 0.000 1.062 30 N CA 1.008 54.054 53.050 -0.006 0.000 0.704 30 N CB -0.291 38.188 38.487 -0.013 0.000 0.968 30 N HN 0.487 8.872 8.380 0.010 0.000 0.547 31 V N -2.649 117.276 119.914 0.018 0.000 2.638 31 V HA 0.583 4.920 4.120 0.010 -0.211 0.306 31 V C -0.939 175.198 176.094 0.072 0.000 1.052 31 V CA -1.591 60.733 62.300 0.041 0.000 0.885 31 V CB 3.779 35.646 31.823 0.073 0.000 0.999 31 V HN -0.320 7.887 8.190 0.028 0.000 0.424 32 G N 5.191 114.032 108.800 0.068 0.000 2.630 32 G HA2 0.494 4.457 3.960 0.005 0.000 0.296 32 G HA3 0.494 4.447 3.960 -0.012 0.000 0.296 32 G C -3.037 171.984 174.900 0.201 0.000 1.285 32 G CA -1.405 43.724 45.100 0.049 0.000 0.958 32 G HN 0.699 9.015 8.290 0.044 0.000 0.479 33 W N -3.197 118.148 121.300 0.075 0.000 3.146 33 W HA 0.953 5.892 4.660 0.131 -0.200 0.319 33 W C -2.592 173.976 176.519 0.080 0.000 1.258 33 W CA -1.293 56.110 57.345 0.095 0.000 1.189 33 W CB 2.640 32.147 29.460 0.078 0.000 1.412 33 W HN -0.037 7.940 8.180 -0.338 0.000 0.567 34 I N -6.337 114.473 120.570 0.400 0.000 2.969 34 I HA 0.507 4.693 4.170 0.028 0.000 0.307 34 I C -2.458 173.855 176.117 0.328 0.000 1.149 34 I CA -1.634 59.775 61.300 0.182 0.000 1.008 34 I CB 3.725 41.650 38.000 -0.125 0.000 1.232 34 I HN 0.176 8.672 8.210 0.476 0.000 0.435 35 D N -0.382 120.159 120.400 0.235 0.000 2.340 35 D HA 0.342 5.104 4.640 0.139 -0.039 0.243 35 D C -1.901 174.426 176.300 0.044 0.000 0.988 35 D CA -1.607 52.482 54.000 0.148 0.000 0.959 35 D CB 2.377 43.297 40.800 0.200 0.000 1.226 35 D HN -0.094 8.362 8.370 0.144 0.000 0.509 36 F N -0.470 119.344 119.950 -0.226 0.000 2.539 36 F HA 0.556 5.166 4.527 -0.152 -0.174 0.328 36 F C -2.393 173.222 175.800 -0.307 0.000 1.148 36 F CA -1.180 56.693 58.000 -0.211 0.000 0.940 36 F CB 3.094 41.992 39.000 -0.170 0.000 1.194 36 F HN -0.186 8.040 8.300 -0.124 0.000 0.438 37 V N 7.945 127.271 119.914 -0.980 0.000 2.630 37 V HA 0.386 4.091 4.120 -0.691 0.000 0.305 37 V C -2.138 173.379 176.094 -0.961 0.000 1.046 37 V CA -3.385 58.457 62.300 -0.764 0.000 0.934 37 V CB 1.618 33.286 31.823 -0.258 0.000 1.003 37 V HN 0.774 8.920 8.190 -0.736 -0.398 0.451 38 P HA -0.208 4.014 4.420 -0.329 0.000 0.265 38 P C 0.148 177.307 177.300 -0.235 0.000 1.193 38 P CA 1.695 64.600 63.100 -0.324 0.000 0.765 38 P CB 0.242 31.877 31.700 -0.107 0.000 0.823 39 G N 3.018 111.722 108.800 -0.160 0.000 2.284 39 G HA2 -0.265 3.670 3.960 -0.043 0.000 0.216 39 G HA3 -0.265 3.642 3.960 -0.090 0.000 0.216 39 G C -0.487 174.358 174.900 -0.091 0.000 1.009 39 G CA -0.377 44.668 45.100 -0.092 0.000 0.625 39 G HN 0.203 8.422 8.290 -0.118 0.000 0.501 40 E N 1.636 121.723 120.200 -0.188 0.000 2.349 40 E HA -0.032 4.285 4.350 -0.054 0.000 0.262 40 E C -1.421 175.229 176.600 0.083 0.000 1.088 40 E CA -0.098 56.245 56.400 -0.095 0.000 0.899 40 E CB 1.390 30.975 29.700 -0.192 0.000 1.044 40 E HN -0.232 7.825 8.360 -0.373 0.079 0.420 41 N N 0.557 119.316 118.700 0.098 0.000 2.701 41 N HA 0.196 5.046 4.740 0.183 0.000 0.290 41 N C 0.289 175.864 175.510 0.108 0.000 1.338 41 N CA -1.704 51.420 53.050 0.123 0.000 0.799 41 N CB 1.896 40.422 38.487 0.064 0.000 1.491 41 N HN -0.406 8.005 8.380 0.053 0.000 0.540 42 A N -0.258 122.603 122.820 0.068 0.000 1.940 42 A HA -0.314 4.033 4.320 0.045 0.000 0.219 42 A C 1.342 178.946 177.584 0.033 0.000 1.176 42 A CA 3.093 55.154 52.037 0.039 0.000 0.631 42 A CB -0.459 18.545 19.000 0.007 0.000 0.814 42 A HN 0.628 8.813 8.150 0.058 0.000 0.446 43 E N -2.030 118.186 120.200 0.027 0.000 2.110 43 E HA -0.380 3.981 4.350 0.018 0.000 0.193 43 E C 1.887 178.499 176.600 0.020 0.000 0.988 43 E CA 3.193 59.605 56.400 0.019 0.000 0.804 43 E CB -0.792 28.916 29.700 0.013 0.000 0.745 43 E HN 0.006 8.433 8.360 0.028 -0.050 0.458 44 T N 2.591 117.157 114.554 0.020 0.000 2.708 44 T HA -0.283 4.067 4.350 0.001 0.000 0.266 44 T C 1.986 176.683 174.700 -0.006 0.000 1.037 44 T CA 4.308 66.412 62.100 0.006 0.000 1.146 44 T CB -0.450 68.420 68.868 0.003 0.000 0.865 44 T HN 0.305 8.925 8.240 0.029 -0.363 0.435 45 L N 0.665 121.888 121.223 -0.001 0.000 2.083 45 L HA -0.361 3.893 4.340 -0.143 0.000 0.209 45 L C 2.263 179.108 176.870 -0.041 0.000 1.083 45 L CA 3.249 58.039 54.840 -0.082 0.000 0.752 45 L CB -0.806 41.209 42.059 -0.074 0.000 0.899 45 L HN -0.480 7.706 8.230 0.033 0.064 0.433 46 I N -0.476 120.136 120.570 0.069 0.000 2.208 46 I HA -0.620 3.728 4.170 0.296 0.000 0.245 46 I C 1.834 178.024 176.117 0.122 0.000 1.097 46 I CA 4.593 65.980 61.300 0.146 0.000 1.363 46 I CB -0.509 37.536 38.000 0.075 0.000 1.051 46 I HN 0.332 8.490 8.210 0.047 0.081 0.413 47 E N -0.831 119.401 120.200 0.055 0.000 2.077 47 E HA -0.338 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 2.806 59.231 56.400 0.040 0.000 0.800 47 E CB -0.913 28.796 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 -0.090 120.303 120.400 -0.012 0.000 2.057 48 K HA -0.320 3.974 4.320 -0.043 0.000 0.207 48 K C 2.705 179.316 176.600 0.018 0.000 1.049 48 K CA 3.500 59.755 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 -0.331 7.824 8.250 -0.031 0.077 0.440 49 Y N -0.775 119.569 120.300 0.074 0.000 2.145 49 Y HA -0.415 4.224 4.550 0.149 0.000 0.286 49 Y C 2.333 178.302 175.900 0.115 0.000 1.145 49 Y CA 2.877 61.063 58.100 0.144 0.000 1.148 49 Y CB -0.640 37.957 38.460 0.228 0.000 0.981 49 Y HN 0.251 8.564 8.280 0.055 0.000 0.507 50 N N -0.853 118.001 118.700 0.256 0.000 2.120 50 N HA -0.391 4.457 4.740 0.180 0.000 0.188 50 N C 2.241 177.808 175.510 0.095 0.000 1.024 50 N CA 3.085 56.230 53.050 0.158 0.000 0.852 50 N CB -0.627 37.927 38.487 0.111 0.000 1.003 50 N HN 0.105 8.634 8.380 0.248 0.000 0.424 51 A N -0.409 122.449 122.820 0.063 0.000 1.933 51 A HA -0.209 4.121 4.320 0.016 0.000 0.218 51 A C 2.787 180.373 177.584 0.004 0.000 1.175 51 A CA 2.925 54.973 52.037 0.018 0.000 0.628 51 A CB -0.699 18.296 19.000 -0.010 0.000 0.814 51 A HN 0.107 8.299 8.150 0.069 0.000 0.444 52 Q N -1.197 118.614 119.800 0.019 0.000 2.083 52 Q HA -0.247 4.056 4.340 -0.061 0.000 0.198 52 Q C 2.849 178.851 176.000 0.003 0.000 0.969 52 Q CA 2.467 58.264 55.803 -0.011 0.000 0.838 52 Q CB -0.252 28.495 28.738 0.014 0.000 0.900 52 Q HN -0.528 7.672 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 -0.352 3.974 4.340 -0.024 0.000 0.210 53 L C 2.263 179.144 176.870 0.017 0.000 1.081 53 L CA 2.714 57.568 54.840 0.023 0.000 0.752 53 L CB -0.610 41.497 42.059 0.079 0.000 0.896 53 L HN 0.383 8.670 8.230 0.095 0.000 0.433 54 A N -1.830 121.005 122.820 0.025 0.000 2.032 54 A HA -0.253 4.080 4.320 0.021 0.000 0.221 54 A C 0.744 178.328 177.584 0.001 0.000 1.165 54 A CA 2.655 54.701 52.037 0.015 0.000 0.645 54 A CB -0.553 18.454 19.000 0.013 0.000 0.807 54 A HN 0.104 8.262 8.150 0.035 0.013 0.453 55 K N -4.764 115.631 120.400 -0.010 0.000 2.374 55 K HA 0.020 4.333 4.320 -0.012 0.000 0.196 55 K C -0.454 176.135 176.600 -0.018 0.000 1.023 55 K CA 0.043 56.320 56.287 -0.017 0.000 1.103 55 K CB 0.550 33.032 32.500 -0.029 0.000 0.848 55 K HN -0.482 7.610 8.250 -0.011 0.152 0.528 56 L N -1.381 119.829 121.223 -0.022 0.000 2.334 56 L HA 0.107 4.494 4.340 -0.027 -0.063 0.270 56 L C -0.925 175.930 176.870 -0.025 0.000 1.018 56 L CA -1.245 53.576 54.840 -0.031 0.000 0.811 56 L CB 2.046 44.070 42.059 -0.058 0.000 1.271 56 L HN -0.366 7.657 8.230 -0.018 0.196 0.443 57 D N 1.447 121.832 120.400 -0.026 0.000 2.365 57 D HA 0.075 4.710 4.640 -0.008 0.000 0.237 57 D C 0.042 176.324 176.300 -0.031 0.000 1.190 57 D CA -0.567 53.423 54.000 -0.017 0.000 0.867 57 D CB 0.352 41.145 40.800 -0.011 0.000 1.050 57 D HN 0.321 9.061 8.370 -0.028 -0.387 0.491 58 T N 3.168 117.709 114.554 -0.023 0.000 3.176 58 T HA 0.252 4.549 4.350 -0.089 0.000 0.263 58 T C 0.550 175.253 174.700 0.005 0.000 1.021 58 T CA -1.061 61.016 62.100 -0.039 0.000 0.905 58 T CB 0.255 69.114 68.868 -0.015 0.000 1.057 58 T HN -0.006 8.230 8.240 -0.005 0.000 0.558 59 T N 2.281 116.843 114.554 0.013 0.000 2.833 59 T HA -0.283 4.092 4.350 0.042 0.000 0.269 59 T C 1.382 176.111 174.700 0.048 0.000 1.054 59 T CA 3.036 65.155 62.100 0.032 0.000 1.135 59 T CB -0.150 68.733 68.868 0.025 0.000 0.869 59 T HN 0.040 8.574 8.240 0.005 -0.291 0.466 60 K N -1.362 119.057 120.400 0.032 0.000 2.393 60 K HA 0.048 4.415 4.320 0.078 0.000 0.193 60 K C -0.497 176.106 176.600 0.005 0.000 1.026 60 K CA -0.164 56.149 56.287 0.043 0.000 1.064 60 K CB 0.591 33.109 32.500 0.030 0.000 0.833 60 K HN 0.160 8.418 8.250 0.013 0.000 0.521 61 G N -3.862 104.911 108.800 -0.044 0.000 2.347 61 G HA2 -0.140 3.739 3.960 -0.214 0.000 0.477 61 G HA3 -0.140 3.613 3.960 -0.365 -0.013 0.477 61 G C -2.958 171.795 174.900 -0.245 0.000 1.349 61 G CA -0.439 44.532 45.100 -0.215 0.000 1.000 61 G HN -0.863 7.242 8.290 -0.030 0.167 0.605 62 V N -1.138 118.507 119.914 -0.448 0.000 2.686 62 V HA 0.598 4.711 4.120 -0.337 -0.195 0.306 62 V C -2.241 173.745 176.094 -0.180 0.000 1.065 62 V CA -0.847 61.152 62.300 -0.502 0.000 0.894 62 V CB 3.958 35.130 31.823 -1.086 0.000 1.004 62 V HN 0.568 8.402 8.190 -0.594 0.000 0.424 63 L N 6.889 128.032 121.223 -0.134 0.000 2.316 63 L HA 0.586 5.159 4.340 0.150 -0.143 0.280 63 L C -2.262 174.517 176.870 -0.151 0.000 1.006 63 L CA -1.496 53.335 54.840 -0.015 0.000 0.836 63 L CB 2.598 44.643 42.059 -0.023 0.000 1.221 63 L HN 0.630 8.732 8.230 -0.212 0.000 0.418 64 F N 7.041 126.964 119.950 -0.045 0.000 2.411 64 F HA 0.432 5.121 4.527 -0.053 -0.193 0.355 64 F C -0.822 174.982 175.800 0.007 0.000 1.117 64 F CA -0.709 57.251 58.000 -0.066 0.000 1.139 64 F CB 1.192 40.079 39.000 -0.187 0.000 1.120 64 F HN 0.886 9.379 8.300 0.322 0.000 0.493 65 L N 4.638 125.979 121.223 0.197 0.000 2.280 65 L HA 0.730 5.353 4.340 0.162 -0.186 0.287 65 L C -0.842 176.147 176.870 0.198 0.000 1.023 65 L CA -1.110 53.828 54.840 0.164 0.000 0.819 65 L CB 0.669 42.792 42.059 0.106 0.000 1.212 65 L HN 0.807 9.141 8.230 0.173 0.000 0.420 66 V N -1.992 118.042 119.914 0.201 0.000 3.046 66 V HA 1.037 5.497 4.120 0.200 -0.220 0.316 66 V C 0.414 176.595 176.094 0.144 0.000 1.104 66 V CA -3.794 58.624 62.300 0.197 0.000 1.006 66 V CB 3.861 35.825 31.823 0.236 0.000 1.058 66 V HN 0.710 9.022 8.190 0.203 0.000 0.440 67 D N 0.189 120.653 120.400 0.107 0.000 2.084 67 D HA -0.215 4.466 4.640 0.068 0.000 0.194 67 D C -0.357 175.974 176.300 0.051 0.000 0.990 67 D CA 2.716 56.756 54.000 0.066 0.000 0.826 67 D CB 0.211 41.033 40.800 0.036 0.000 0.971 67 D HN -0.120 8.316 8.370 0.109 0.000 0.453 68 T N -7.302 107.271 114.554 0.031 0.000 2.900 68 T HA 0.189 4.555 4.350 0.027 0.000 0.303 68 T C -0.852 173.786 174.700 -0.104 0.000 1.142 68 T CA -2.096 60.004 62.100 -0.001 0.000 1.007 68 T CB 1.998 70.857 68.868 -0.015 0.000 1.156 68 T HN -0.686 7.573 8.240 0.032 0.000 0.490 69 W N 5.913 126.987 121.300 -0.377 0.000 2.251 69 W HA -0.143 3.584 4.660 -1.555 0.000 0.327 69 W C 0.597 176.726 176.519 -0.650 0.000 1.361 69 W CA 2.354 59.198 57.345 -0.836 0.000 1.234 69 W CB 0.186 29.294 29.460 -0.587 0.000 1.212 69 W HN 0.374 8.595 8.180 0.067 0.000 0.557 70 G N 5.999 114.088 108.800 -1.185 0.000 2.205 70 G HA2 -0.471 3.343 3.960 -0.243 0.000 0.261 70 G HA3 -0.471 3.427 3.960 -0.103 0.000 0.261 70 G C -0.734 174.112 174.900 -0.090 0.000 0.980 70 G CA 0.038 44.945 45.100 -0.322 0.000 0.632 70 G HN 0.414 6.993 8.290 -2.851 0.000 0.533 71 G N -1.737 107.008 108.800 -0.092 0.000 2.616 71 G HA2 0.121 4.014 3.960 -0.112 0.000 0.268 71 G HA3 0.121 4.001 3.960 -0.134 0.000 0.268 71 G C -0.062 174.779 174.900 -0.098 0.000 1.213 71 G CA -1.192 43.846 45.100 -0.104 0.000 0.926 71 G HN -0.789 7.358 8.290 -0.141 0.059 0.523 72 S N 0.608 116.158 115.700 -0.249 0.000 2.359 72 S HA -0.209 4.185 4.470 -0.126 0.000 0.224 72 S C 0.071 174.584 174.600 -0.145 0.000 1.035 72 S CA 6.631 64.690 58.200 -0.236 0.000 1.018 72 S CB -1.516 61.409 63.200 -0.458 0.000 0.876 72 S HN 0.674 8.763 8.310 -0.368 0.000 0.448 73 P HA -0.274 4.174 4.420 0.048 0.000 0.216 73 P C 1.003 178.360 177.300 0.095 0.000 1.153 73 P CA 2.712 65.825 63.100 0.020 0.000 0.858 73 P CB -0.317 31.397 31.700 0.022 0.000 0.789 74 F N -1.709 118.168 119.950 -0.122 0.000 2.113 74 F HA -0.376 4.040 4.527 -0.185 0.000 0.297 74 F C 1.144 176.794 175.800 -0.250 0.000 1.103 74 F CA 3.541 61.415 58.000 -0.210 0.000 1.248 74 F CB 0.107 38.927 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 -0.234 118.399 118.700 -0.111 0.000 2.120 75 N HA -0.421 4.139 4.740 -0.301 0.000 0.188 75 N C 2.409 177.781 175.510 -0.231 0.000 1.024 75 N CA 3.114 56.050 53.050 -0.192 0.000 0.852 75 N CB -0.594 37.858 38.487 -0.058 0.000 1.003 75 N HN 0.340 8.643 8.380 0.050 0.108 0.424 76 A N -0.764 121.981 122.820 -0.124 0.000 1.898 76 A HA -0.159 4.117 4.320 -0.073 0.000 0.216 76 A C 1.824 179.273 177.584 -0.225 0.000 1.181 76 A CA 2.958 54.959 52.037 -0.060 0.000 0.620 76 A CB -0.709 18.360 19.000 0.115 0.000 0.819 76 A HN 0.245 8.353 8.150 -0.069 0.000 0.442 77 A N -2.148 120.418 122.820 -0.424 0.000 1.933 77 A HA -0.338 3.096 4.320 -1.476 0.000 0.218 77 A C 2.088 179.168 177.584 -0.840 0.000 1.175 77 A CA 2.819 54.218 52.037 -1.064 0.000 0.628 77 A CB -0.909 17.372 19.000 -1.198 0.000 0.814 77 A HN -0.331 7.674 8.150 -0.242 0.000 0.444 78 S N -0.898 114.363 115.700 -0.731 0.000 2.383 78 S HA -0.484 3.629 4.470 -0.595 0.000 0.229 78 S C 2.138 176.516 174.600 -0.370 0.000 1.030 78 S CA 3.658 61.493 58.200 -0.608 0.000 1.002 78 S CB -0.142 62.632 63.200 -0.711 0.000 0.829 78 S HN -0.071 7.770 8.310 -0.765 0.010 0.467 79 R N -0.772 119.544 120.500 -0.307 0.000 2.148 79 R HA -0.233 4.005 4.340 -0.168 0.000 0.227 79 R C 1.738 177.929 176.300 -0.181 0.000 1.103 79 R CA 2.618 58.601 56.100 -0.196 0.000 0.983 79 R CB -0.060 30.157 30.300 -0.138 0.000 0.874 79 R HN -0.671 7.298 8.270 -0.331 0.102 0.451 80 I N -2.294 118.135 120.570 -0.235 0.000 2.333 80 I HA -0.259 3.844 4.170 -0.112 0.000 0.246 80 I C 1.700 177.737 176.117 -0.134 0.000 1.106 80 I CA 2.709 63.910 61.300 -0.164 0.000 1.411 80 I CB 0.725 38.620 38.000 -0.175 0.000 1.082 80 I HN -0.742 7.139 8.210 -0.337 0.127 0.420 81 V N -2.986 116.845 119.914 -0.138 0.000 3.129 81 V HA -0.229 3.910 4.120 0.032 0.000 0.259 81 V C 1.581 177.622 176.094 -0.089 0.000 1.116 81 V CA 3.232 65.523 62.300 -0.015 0.000 1.127 81 V CB -0.493 31.389 31.823 0.098 0.000 0.742 81 V HN -0.395 7.633 8.190 -0.270 0.000 0.474 82 V N 0.474 120.315 119.914 -0.123 0.000 2.251 82 V HA -0.486 3.586 4.120 -0.080 0.000 0.259 82 V C 0.722 176.764 176.094 -0.086 0.000 1.078 82 V CA 3.067 65.308 62.300 -0.098 0.000 1.072 82 V CB -0.315 31.447 31.823 -0.101 0.000 0.681 82 V HN -0.626 7.435 8.190 -0.152 0.038 0.454 83 D N -3.309 117.020 120.400 -0.119 0.000 2.804 83 D HA 0.102 4.694 4.640 -0.081 0.000 0.308 83 D C -1.321 174.882 176.300 -0.162 0.000 1.371 83 D CA -0.801 53.132 54.000 -0.110 0.000 0.823 83 D CB -0.522 40.222 40.800 -0.092 0.000 1.126 83 D HN 0.080 8.362 8.370 -0.146 0.000 0.467 84 K N 0.843 121.117 120.400 -0.210 0.000 2.244 84 K HA 0.239 4.372 4.320 -0.312 0.000 0.260 84 K C -0.770 175.718 176.600 -0.187 0.000 0.951 84 K CA -1.075 55.012 56.287 -0.333 0.000 0.826 84 K CB 1.985 34.009 32.500 -0.793 0.000 1.108 84 K HN -0.243 7.838 8.250 -0.168 0.068 0.433 85 E N 3.886 123.971 120.200 -0.191 0.000 2.354 85 E HA -0.055 4.219 4.350 -0.128 0.000 0.269 85 E C -0.196 176.320 176.600 -0.140 0.000 1.036 85 E CA 0.427 56.704 56.400 -0.205 0.000 0.876 85 E CB 0.882 30.365 29.700 -0.363 0.000 1.009 85 E HN 0.489 8.713 8.360 -0.227 0.000 0.416 86 H N -2.670 116.217 119.070 -0.305 0.000 2.862 86 H HA -0.308 3.214 4.556 -1.723 0.000 0.290 86 H C -1.880 172.904 175.328 -0.907 0.000 1.211 86 H CA 0.412 55.841 56.048 -1.032 0.000 1.140 86 H CB -1.300 27.985 29.762 -0.795 0.000 1.341 86 H HN 0.413 8.677 8.280 -0.025 0.000 0.392 87 Y N -3.094 117.014 120.300 -0.321 0.000 2.391 87 Y HA 0.910 5.762 4.550 0.063 -0.264 0.341 87 Y C -0.588 175.458 175.900 0.243 0.000 0.965 87 Y CA -1.795 56.316 58.100 0.019 0.000 1.067 87 Y CB 2.337 40.822 38.460 0.042 0.000 1.199 87 Y HN -0.787 7.530 8.280 0.095 0.020 0.450 88 E N 2.738 123.234 120.200 0.493 0.000 2.390 88 E HA 0.337 4.862 4.350 0.291 0.000 0.277 88 E C -2.544 174.231 176.600 0.292 0.000 0.939 88 E CA -2.085 54.540 56.400 0.374 0.000 0.769 88 E CB 4.374 34.310 29.700 0.394 0.000 1.251 88 E HN 0.584 9.224 8.360 0.468 0.000 0.450 89 V N 2.942 122.955 119.914 0.166 0.000 2.487 89 V HA 0.634 5.066 4.120 0.197 -0.194 0.298 89 V C -0.444 175.768 176.094 0.196 0.000 1.028 89 V CA -1.815 60.553 62.300 0.113 0.000 0.860 89 V CB 1.330 33.041 31.823 -0.186 0.000 0.991 89 V HN 0.320 8.598 8.190 0.146 0.000 0.427 90 I N 7.610 128.307 120.570 0.212 0.000 2.410 90 I HA 0.225 4.558 4.170 0.272 0.000 0.286 90 I C -1.546 174.715 176.117 0.239 0.000 1.009 90 I CA -1.132 60.302 61.300 0.222 0.000 1.111 90 I CB 2.815 40.898 38.000 0.138 0.000 1.262 90 I HN 0.951 9.282 8.210 0.202 0.000 0.443 91 A N 6.978 129.971 122.820 0.289 0.000 2.287 91 A HA 0.210 4.819 4.320 0.215 -0.159 0.273 91 A C 0.662 178.332 177.584 0.144 0.000 1.091 91 A CA -0.628 51.543 52.037 0.223 0.000 0.817 91 A CB 0.969 20.095 19.000 0.209 0.000 1.069 91 A HN 0.417 8.781 8.150 0.356 0.000 0.492 92 G N 0.157 109.019 108.800 0.103 0.000 2.137 92 G HA2 -0.326 3.770 3.960 0.054 0.000 0.237 92 G HA3 -0.326 3.671 3.960 0.061 0.000 0.237 92 G C 0.086 175.022 174.900 0.061 0.000 1.002 92 G CA -0.066 45.075 45.100 0.068 0.000 0.702 92 G HN -0.215 8.021 8.290 0.100 0.114 0.515 93 V N 0.172 120.129 119.914 0.073 0.000 2.681 93 V HA -0.264 3.890 4.120 0.058 0.000 0.306 93 V C -1.676 174.444 176.094 0.043 0.000 1.077 93 V CA 1.538 63.876 62.300 0.062 0.000 1.224 93 V CB 0.931 32.800 31.823 0.076 0.000 0.879 93 V HN -0.580 7.665 8.190 0.091 0.000 0.494 94 N N 6.213 124.932 118.700 0.032 0.000 2.647 94 N HA 0.081 4.834 4.740 0.022 0.000 0.266 94 N C -0.081 175.438 175.510 0.017 0.000 1.373 94 N CA -1.736 51.327 53.050 0.022 0.000 0.807 94 N CB 2.415 40.912 38.487 0.018 0.000 1.513 94 N HN -0.404 7.995 8.380 0.032 0.000 0.505 95 I N -0.299 120.278 120.570 0.011 0.000 2.226 95 I HA -0.112 4.063 4.170 0.008 0.000 0.245 95 I C -0.078 176.042 176.117 0.005 0.000 1.100 95 I CA 3.655 64.959 61.300 0.007 0.000 1.374 95 I CB -3.153 34.849 38.000 0.003 0.000 1.057 95 I HN 0.514 8.731 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 1.472 178.773 177.300 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 -1.348 118.255 119.600 0.006 0.000 2.086 97 M HA -0.334 4.146 4.480 0.000 0.000 0.261 97 M C 2.231 178.533 176.300 0.003 0.000 1.067 97 M CA 3.623 58.926 55.300 0.005 0.000 1.116 97 M CB 0.064 32.673 32.600 0.015 0.000 1.348 97 M HN -0.269 8.332 8.290 0.009 -0.306 0.407 98 L N -0.608 120.620 121.223 0.009 0.000 2.017 98 L HA -0.329 4.016 4.340 0.009 0.000 0.208 98 L C 1.928 178.799 176.870 0.002 0.000 1.073 98 L CA 3.348 58.193 54.840 0.008 0.000 0.745 98 L CB -0.604 41.463 42.059 0.013 0.000 0.894 98 L HN -0.165 8.072 8.230 0.012 0.000 0.432 99 V N -0.445 119.469 119.914 0.001 0.000 2.295 99 V HA -0.549 3.571 4.120 -0.000 0.000 0.246 99 V C 2.308 178.398 176.094 -0.005 0.000 1.049 99 V CA 4.736 67.035 62.300 -0.001 0.000 1.024 99 V CB -0.633 31.189 31.823 -0.001 0.000 0.648 99 V HN 0.316 8.508 8.190 0.002 0.000 0.447 100 E N -1.243 118.953 120.200 -0.007 0.000 2.077 100 E HA -0.254 4.089 4.350 -0.011 0.000 0.193 100 E C 2.971 179.561 176.600 -0.017 0.000 0.989 100 E CA 2.895 59.288 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 -0.168 8.189 8.360 -0.005 0.000 0.452 101 T N 3.084 117.627 114.554 -0.019 0.000 2.737 101 T HA -0.321 4.005 4.350 -0.039 0.000 0.265 101 T C 1.893 176.578 174.700 -0.025 0.000 1.038 101 T CA 5.200 67.283 62.100 -0.029 0.000 1.144 101 T CB -0.068 68.782 68.868 -0.030 0.000 0.866 101 T HN -0.192 8.039 8.240 -0.014 0.000 0.434 102 L N 0.218 121.432 121.223 -0.014 0.000 2.083 102 L HA -0.404 3.929 4.340 -0.012 0.000 0.209 102 L C 1.883 178.747 176.870 -0.010 0.000 1.083 102 L CA 3.157 57.991 54.840 -0.010 0.000 0.752 102 L CB -0.406 41.652 42.059 -0.002 0.000 0.899 102 L HN -0.098 8.126 8.230 -0.010 0.000 0.433 103 M N -2.125 117.469 119.600 -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 3.623 58.917 55.300 -0.009 0.000 1.124 103 M CB 0.071 32.666 32.600 -0.008 0.000 1.353 103 M HN -0.269 8.015 8.290 -0.010 0.000 0.410 104 A N -1.375 121.434 122.820 -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 2.472 54.495 52.037 -0.022 0.000 0.635 104 A CB -0.719 18.263 19.000 -0.031 0.000 0.810 104 A HN 0.059 8.197 8.150 -0.020 0.000 0.445 105 R N -1.694 118.791 120.500 -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 3.340 59.426 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 -0.284 7.952 8.270 -0.025 0.019 0.449 106 D N -2.117 118.277 120.400 -0.010 0.000 2.312 106 D HA -0.022 4.615 4.640 -0.005 0.000 0.211 106 D C 0.848 177.145 176.300 -0.006 0.000 0.964 106 D CA 2.075 56.072 54.000 -0.006 0.000 0.877 106 D CB -0.290 40.507 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 -2.280 118.115 120.400 -0.008 0.000 2.336 107 D HA 0.080 4.717 4.640 -0.004 0.000 0.228 107 D C -1.023 175.273 176.300 -0.007 0.000 1.120 107 D CA 0.067 54.063 54.000 -0.007 0.000 0.839 107 D CB -0.129 40.666 40.800 -0.008 0.000 0.932 107 D HN -0.545 7.663 8.370 -0.011 0.155 0.509 108 D N -1.221 119.175 120.400 -0.006 0.000 2.735 108 D HA -0.313 4.325 4.640 -0.004 0.000 0.235 108 D C -2.031 174.265 176.300 -0.007 0.000 1.175 108 D CA 0.331 54.329 54.000 -0.004 0.000 0.683 108 D CB -0.159 40.641 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 0.093 4.504 4.420 -0.016 0.000 0.274 109 P C -0.657 176.632 177.300 -0.020 0.000 1.256 109 P CA -0.440 62.647 63.100 -0.022 0.000 0.795 109 P CB 1.221 32.898 31.700 -0.039 0.000 1.038 110 S N -0.821 114.867 115.700 -0.019 0.000 2.614 110 S HA 0.019 4.486 4.470 -0.006 0.000 0.265 110 S C 1.056 175.638 174.600 -0.030 0.000 1.303 110 S CA -0.645 57.548 58.200 -0.011 0.000 1.000 110 S CB 2.104 65.307 63.200 0.006 0.000 0.935 110 S HN -0.284 8.269 8.310 -0.020 -0.255 0.551 111 F N 2.904 122.728 119.950 -0.209 0.000 2.069 111 F HA -0.401 4.019 4.527 -0.177 0.000 0.298 111 F C 1.239 176.978 175.800 -0.101 0.000 1.113 111 F CA 5.008 62.876 58.000 -0.221 0.000 1.214 111 F CB 0.398 39.120 39.000 -0.463 0.000 0.978 111 F HN 0.568 8.865 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 -0.353 4.248 4.640 -0.065 0.000 0.198 112 D C 2.601 178.837 176.300 -0.106 0.000 0.990 112 D CA 3.643 57.616 54.000 -0.045 0.000 0.839 112 D CB -0.772 40.059 40.800 0.051 0.000 0.948 112 D HN 0.180 8.609 8.370 0.097 0.000 0.460 113 E N 0.372 120.520 120.200 -0.087 0.000 2.051 113 E HA -0.324 3.992 4.350 -0.057 0.000 0.192 113 E C 2.551 179.076 176.600 -0.124 0.000 0.991 113 E CA 2.675 59.027 56.400 -0.079 0.000 0.799 113 E CB 0.010 29.678 29.700 -0.053 0.000 0.748 113 E HN -0.629 7.679 8.360 -0.062 0.015 0.449 114 L N -0.073 121.036 121.223 -0.190 0.000 2.017 114 L HA -0.293 3.962 4.340 -0.141 0.000 0.208 114 L C 1.792 178.513 176.870 -0.249 0.000 1.073 114 L CA 3.213 57.924 54.840 -0.215 0.000 0.745 114 L CB -0.263 41.647 42.059 -0.248 0.000 0.894 114 L HN -0.178 7.930 8.230 -0.203 0.000 0.432 115 V N -0.709 118.980 119.914 -0.375 0.000 2.287 115 V HA -0.579 3.383 4.120 -0.263 0.000 0.248 115 V C 1.772 177.787 176.094 -0.131 0.000 1.053 115 V CA 3.682 65.812 62.300 -0.283 0.000 1.027 115 V CB -1.234 30.398 31.823 -0.318 0.000 0.646 115 V HN -0.007 7.876 8.190 -0.512 0.000 0.447 116 A N -0.767 121.990 122.820 -0.106 0.000 1.908 116 A HA -0.282 4.017 4.320 -0.035 0.000 0.218 116 A C 2.164 179.720 177.584 -0.047 0.000 1.181 116 A CA 3.180 55.185 52.037 -0.054 0.000 0.627 116 A CB -0.741 18.235 19.000 -0.041 0.000 0.818 116 A HN -0.400 7.672 8.150 -0.130 0.000 0.445 117 L N -1.029 120.158 121.223 -0.061 0.000 2.046 117 L HA -0.354 3.965 4.340 -0.034 0.000 0.208 117 L C 1.664 178.510 176.870 -0.040 0.000 1.077 117 L CA 2.673 57.485 54.840 -0.047 0.000 0.747 117 L CB -0.591 41.437 42.059 -0.053 0.000 0.896 117 L HN -0.248 7.933 8.230 -0.081 0.000 0.432 118 A N -0.577 122.211 122.820 -0.053 0.000 1.877 118 A HA -0.221 4.083 4.320 -0.028 0.000 0.216 118 A C 2.390 179.968 177.584 -0.011 0.000 1.186 118 A CA 2.954 54.970 52.037 -0.034 0.000 0.620 118 A CB -0.666 18.307 19.000 -0.044 0.000 0.822 118 A HN 0.217 8.320 8.150 -0.079 0.000 0.443 119 V N -1.094 118.815 119.914 -0.009 0.000 2.307 119 V HA -0.479 3.653 4.120 0.020 0.000 0.245 119 V C 1.802 177.896 176.094 0.001 0.000 1.045 119 V CA 3.646 65.950 62.300 0.007 0.000 1.024 119 V CB -1.108 30.723 31.823 0.013 0.000 0.651 119 V HN -0.468 7.708 8.190 -0.023 0.000 0.449 120 E N -0.487 119.708 120.200 -0.008 0.000 2.051 120 E HA -0.343 4.003 4.350 -0.006 0.000 0.192 120 E C 2.198 178.793 176.600 -0.007 0.000 0.991 120 E CA 3.677 60.072 56.400 -0.008 0.000 0.799 120 E CB -0.006 29.687 29.700 -0.012 0.000 0.748 120 E HN -0.104 8.248 8.360 -0.013 0.000 0.449 121 T N -1.611 112.938 114.554 -0.009 0.000 2.904 121 T HA -0.217 4.129 4.350 -0.007 0.000 0.267 121 T C 2.406 177.105 174.700 -0.002 0.000 1.059 121 T CA 3.293 65.389 62.100 -0.007 0.000 1.137 121 T CB -0.808 68.054 68.868 -0.009 0.000 0.879 121 T HN 0.142 8.375 8.240 -0.012 0.000 0.467 122 G N 1.723 110.524 108.800 0.002 0.000 2.421 122 G HA2 -0.288 3.832 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 0.671 175.575 174.900 0.006 0.000 1.171 122 G CA 1.597 46.702 45.100 0.008 0.000 0.775 122 G HN -0.258 8.015 8.290 0.001 0.017 0.543 123 R N -0.296 120.206 120.500 0.003 0.000 2.073 123 R HA -0.215 4.125 4.340 -0.000 0.000 0.229 123 R C 2.606 178.904 176.300 -0.003 0.000 1.120 123 R CA 2.992 59.091 56.100 -0.001 0.000 0.967 123 R CB -0.044 30.254 30.300 -0.004 0.000 0.862 123 R HN -0.452 7.819 8.270 0.003 0.000 0.436 124 E N -0.482 119.716 120.200 -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 -0.003 0.000 0.491 125 G N -1.735 107.064 108.800 -0.002 0.000 2.534 125 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.217 125 G HA3 -0.118 3.843 3.960 0.001 0.000 0.217 125 G C -0.268 174.632 174.900 -0.000 0.000 1.128 125 G CA 0.411 45.511 45.100 -0.001 0.000 0.784 125 G HN -0.377 7.772 8.290 -0.001 0.141 0.542 126 V N 2.515 122.429 119.914 -0.001 0.000 2.389 126 V HA -0.056 4.063 4.120 -0.000 0.000 0.264 126 V C -0.988 175.104 176.094 -0.003 0.000 1.049 126 V CA -0.149 62.151 62.300 -0.001 0.000 0.932 126 V CB -0.751 31.071 31.823 -0.002 0.000 1.011 126 V HN -0.802 7.231 8.190 -0.001 0.156 0.475 127 K N 5.946 126.345 120.400 -0.002 0.000 2.557 127 K HA 0.201 4.519 4.320 -0.004 0.000 0.257 127 K C -1.565 175.034 176.600 -0.003 0.000 0.933 127 K CA -0.459 55.826 56.287 -0.003 0.000 0.820 127 K CB 3.039 35.537 32.500 -0.003 0.000 1.330 127 K HN 0.004 8.253 8.250 -0.001 0.000 0.432 128 A N 2.973 125.792 122.820 -0.003 0.000 2.304 128 A HA 0.331 4.650 4.320 -0.002 0.000 0.301 128 A C -0.157 177.425 177.584 -0.002 0.000 1.132 128 A CA -0.379 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 1.340 122.562 121.223 -0.002 0.000 1.988 129 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 129 L C -0.134 176.735 176.870 -0.002 0.000 1.071 129 L CA 0.891 55.730 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 0.211 8.440 8.230 -0.002 0.000 0.433 130 K N -3.644 116.755 120.400 -0.002 0.000 0.841 130 K HA -0.266 4.053 4.320 -0.002 0.000 0.809 130 K C -1.572 175.027 176.600 -0.002 0.000 2.059 130 K CA 0.212 56.498 56.287 -0.002 0.000 1.442 130 K CB -0.166 32.332 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 0.965 123.784 122.820 -0.002 0.000 2.445 131 A HA -0.014 4.305 4.320 -0.002 0.000 0.242 131 A C -0.692 176.890 177.584 -0.002 0.000 1.075 131 A CA 0.483 52.519 52.037 -0.002 0.000 0.777 131 A CB 0.343 19.342 19.000 -0.002 0.000 1.013 131 A HN -0.210 7.939 8.150 -0.002 0.000 0.493 132 K N 2.292 122.691 120.400 -0.002 0.000 2.203 132 K HA 0.304 4.622 4.320 -0.002 0.000 0.251 132 K C -1.920 174.679 176.600 -0.002 0.000 0.944 132 K CA -2.669 53.617 56.287 -0.002 0.000 0.829 132 K CB 0.235 32.734 32.500 -0.002 0.000 1.125 132 K HN 0.008 8.257 8.250 -0.002 0.000 0.430 133 P HA 0.102 4.521 4.420 -0.002 0.000 0.269 133 P C -0.964 176.335 177.300 -0.002 0.000 1.209 133 P CA -0.093 63.006 63.100 -0.002 0.000 0.776 133 P CB 0.575 32.274 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