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 1vrc_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIAIVIGTHG WAAEQLLKTA EMLLGEQENV GWIDFVPGEN AETLIEKYNA DATA SEQUENCE QLAKLDTTKG VLFLVDTWGG SPFNAASRIV VDKEHYEVIA GVNIPMLVET DATA SEQUENCE LMARDDDPSF DELVALAVET GREGVKALK 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 4.350 4.350 0.000 0.000 0.228 2 T C 0.000 174.696 174.700 -0.006 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 3 I N 0.807 121.375 120.570 -0.004 0.000 2.588 3 I HA -0.247 3.926 4.170 0.005 0.000 0.283 3 I C 0.007 176.099 176.117 -0.041 0.000 1.119 3 I CA 0.818 62.118 61.300 0.001 0.000 1.419 3 I CB 0.520 38.547 38.000 0.045 0.000 1.394 3 I HN 0.299 8.507 8.210 -0.004 0.000 0.562 4 A N 7.230 130.001 122.820 -0.082 0.000 2.388 4 A HA 0.252 4.675 4.320 -0.090 -0.157 0.257 4 A C -1.372 176.099 177.584 -0.188 0.000 1.095 4 A CA -0.877 51.082 52.037 -0.130 0.000 0.791 4 A CB 2.045 20.944 19.000 -0.167 0.000 1.029 4 A HN 0.177 8.276 8.150 -0.085 0.000 0.489 5 I N 1.456 121.925 120.570 -0.168 0.000 2.498 5 I HA 0.819 5.056 4.170 -0.256 -0.221 0.290 5 I C -1.229 174.777 176.117 -0.185 0.000 1.032 5 I CA -1.216 59.973 61.300 -0.185 0.000 1.073 5 I CB 3.284 41.231 38.000 -0.088 0.000 1.251 5 I HN -0.289 7.849 8.210 -0.120 0.000 0.426 6 V N 6.775 126.514 119.914 -0.293 0.000 2.487 6 V HA 0.565 4.896 4.120 -0.005 -0.214 0.298 6 V C -1.379 174.745 176.094 0.050 0.000 1.028 6 V CA -1.848 60.367 62.300 -0.141 0.000 0.860 6 V CB 2.589 34.200 31.823 -0.352 0.000 0.991 6 V HN 0.574 8.517 8.190 -0.411 0.000 0.427 7 I N 5.983 126.678 120.570 0.209 0.000 2.377 7 I HA 0.768 5.279 4.170 0.196 -0.223 0.293 7 I C -1.180 175.150 176.117 0.355 0.000 0.987 7 I CA -1.635 59.812 61.300 0.244 0.000 1.185 7 I CB 2.299 40.421 38.000 0.203 0.000 1.341 7 I HN 0.724 8.982 8.210 0.252 0.103 0.455 8 G N 4.831 113.833 108.800 0.336 0.000 2.687 8 G HA2 0.752 5.047 3.960 0.308 0.000 0.301 8 G HA3 0.752 4.999 3.960 0.479 0.000 0.301 8 G C -2.444 172.581 174.900 0.208 0.000 1.416 8 G CA -0.836 44.466 45.100 0.335 0.000 1.005 8 G HN 0.467 8.924 8.290 0.279 0.000 0.509 9 T N 0.789 115.428 114.554 0.142 0.000 2.864 9 T HA 0.566 5.231 4.350 0.110 -0.250 0.299 9 T C -1.041 173.678 174.700 0.031 0.000 1.166 9 T CA -2.601 59.564 62.100 0.109 0.000 1.007 9 T CB 3.120 72.076 68.868 0.146 0.000 1.219 9 T HN -0.319 8.006 8.240 0.142 0.000 0.506 10 H N 1.075 120.213 119.070 0.112 0.000 2.771 10 H HA -0.167 4.479 4.556 0.151 0.000 0.364 10 H C 1.054 176.243 175.328 -0.230 0.000 1.133 10 H CA 2.957 59.007 56.048 0.004 0.000 1.423 10 H CB 0.141 29.892 29.762 -0.019 0.000 1.425 10 H HN -0.234 8.550 8.280 0.370 -0.282 0.606 11 G N 1.615 110.108 108.800 -0.512 0.000 2.539 11 G HA2 -0.328 2.512 3.960 -1.910 0.000 0.256 11 G HA3 -0.328 3.403 3.960 -0.382 0.000 0.256 11 G C -0.781 173.620 174.900 -0.833 0.000 1.233 11 G CA 0.312 44.860 45.100 -0.920 0.000 0.936 11 G HN 0.467 8.344 8.290 -0.689 0.000 0.571 12 W N 1.506 122.839 121.300 0.055 0.000 2.506 12 W HA 0.172 4.893 4.660 0.102 0.000 0.394 12 W C -0.489 176.031 176.519 0.001 0.000 0.920 12 W CA -0.694 56.681 57.345 0.050 0.000 2.221 12 W CB -0.693 28.782 29.460 0.024 0.000 1.197 12 W HN 0.141 8.577 8.180 0.427 0.000 0.627 13 A N 1.187 124.109 122.820 0.169 0.000 2.016 13 A HA -0.069 4.308 4.320 0.095 0.000 0.217 13 A C 0.976 178.582 177.584 0.037 0.000 1.162 13 A CA 2.041 54.138 52.037 0.100 0.000 0.662 13 A CB -0.848 18.212 19.000 0.101 0.000 0.812 13 A HN -0.332 7.896 8.150 0.131 0.000 0.450 14 A N -1.140 121.717 122.820 0.061 0.000 1.892 14 A HA -0.429 3.933 4.320 0.070 0.000 0.218 14 A C 1.573 179.070 177.584 -0.145 0.000 1.188 14 A CA 3.391 55.462 52.037 0.056 0.000 0.631 14 A CB -1.081 18.054 19.000 0.224 0.000 0.822 14 A HN -0.335 7.876 8.150 0.102 0.000 0.447 15 E N -1.738 118.201 120.200 -0.435 0.000 2.085 15 E HA -0.384 3.208 4.350 -1.264 0.000 0.194 15 E C 2.229 178.572 176.600 -0.428 0.000 0.994 15 E CA 3.205 59.064 56.400 -0.902 0.000 0.801 15 E CB -0.616 28.303 29.700 -1.301 0.000 0.743 15 E HN 0.140 8.311 8.360 -0.315 0.000 0.453 16 Q N -1.420 118.241 119.800 -0.232 0.000 2.123 16 Q HA -0.218 4.038 4.340 -0.140 0.000 0.199 16 Q C 2.898 178.847 176.000 -0.084 0.000 0.966 16 Q CA 2.183 57.910 55.803 -0.126 0.000 0.845 16 Q CB -0.362 28.339 28.738 -0.061 0.000 0.907 16 Q HN -0.333 7.737 8.270 -0.190 0.086 0.439 17 L N -0.574 120.611 121.223 -0.062 0.000 2.083 17 L HA -0.336 3.995 4.340 -0.015 0.000 0.209 17 L C 2.338 179.186 176.870 -0.037 0.000 1.083 17 L CA 2.944 57.768 54.840 -0.026 0.000 0.752 17 L CB -0.479 41.584 42.059 0.007 0.000 0.899 17 L HN 0.023 8.213 8.230 -0.066 0.000 0.433 18 L N -0.597 120.584 121.223 -0.070 0.000 2.056 18 L HA -0.278 4.050 4.340 -0.021 0.000 0.207 18 L C 1.417 178.251 176.870 -0.061 0.000 1.078 18 L CA 3.087 57.892 54.840 -0.058 0.000 0.749 18 L CB -0.559 41.447 42.059 -0.087 0.000 0.901 18 L HN -0.185 7.973 8.230 -0.109 0.006 0.433 19 K N -1.713 118.631 120.400 -0.094 0.000 2.097 19 K HA -0.285 3.999 4.320 -0.059 0.000 0.206 19 K C 2.586 179.160 176.600 -0.042 0.000 1.049 19 K CA 3.348 59.592 56.287 -0.071 0.000 0.933 19 K CB -0.425 32.021 32.500 -0.089 0.000 0.717 19 K HN -0.205 7.888 8.250 -0.138 0.074 0.442 20 T N 0.684 115.215 114.554 -0.039 0.000 2.708 20 T HA -0.272 4.066 4.350 -0.022 0.000 0.266 20 T C 1.509 176.199 174.700 -0.016 0.000 1.037 20 T CA 3.950 66.036 62.100 -0.023 0.000 1.146 20 T CB -0.499 68.359 68.868 -0.018 0.000 0.865 20 T HN -0.138 8.062 8.240 -0.048 0.011 0.435 21 A N 1.508 124.319 122.820 -0.015 0.000 1.908 21 A HA -0.399 3.917 4.320 -0.006 0.000 0.218 21 A C 1.745 179.325 177.584 -0.008 0.000 1.181 21 A CA 3.306 55.338 52.037 -0.008 0.000 0.627 21 A CB -0.815 18.183 19.000 -0.005 0.000 0.818 21 A HN -0.085 7.987 8.150 -0.019 0.067 0.445 22 E N -1.787 118.407 120.200 -0.010 0.000 2.268 22 E HA -0.280 4.242 4.350 -0.003 -0.174 0.195 22 E C 2.924 179.520 176.600 -0.007 0.000 0.995 22 E CA 2.209 58.605 56.400 -0.006 0.000 0.836 22 E CB -0.241 29.455 29.700 -0.006 0.000 0.763 22 E HN 0.053 8.403 8.360 -0.016 0.000 0.491 23 M N -0.519 119.074 119.600 -0.010 0.000 2.254 23 M HA -0.254 4.222 4.480 -0.008 0.000 0.265 23 M C 0.738 177.034 176.300 -0.006 0.000 1.066 23 M CA 3.133 58.427 55.300 -0.009 0.000 1.123 23 M CB 0.081 32.674 32.600 -0.011 0.000 1.388 23 M HN -0.504 7.624 8.290 -0.014 0.154 0.425 24 L N -3.564 117.656 121.223 -0.006 0.000 2.162 24 L HA -0.176 4.161 4.340 -0.004 0.000 0.205 24 L C 1.195 178.063 176.870 -0.003 0.000 1.086 24 L CA 1.934 56.771 54.840 -0.004 0.000 0.778 24 L CB 0.443 42.499 42.059 -0.004 0.000 0.928 24 L HN -0.876 7.221 8.230 -0.007 0.128 0.446 25 L N -6.653 114.569 121.223 -0.003 0.000 2.638 25 L HA 0.178 4.516 4.340 -0.002 0.000 0.232 25 L C 0.310 177.180 176.870 -0.001 0.000 1.099 25 L CA -0.189 54.650 54.840 -0.002 0.000 0.883 25 L CB 1.325 43.383 42.059 -0.002 0.000 1.136 25 L HN -0.049 8.070 8.230 -0.004 0.108 0.492 26 G N -1.381 107.419 108.800 -0.000 0.000 2.663 26 G HA2 -0.170 3.803 3.960 0.001 0.000 0.686 26 G HA3 -0.170 3.792 3.960 0.002 0.000 0.686 26 G C -1.828 173.075 174.900 0.004 0.000 1.288 26 G CA -0.937 44.164 45.100 0.002 0.000 0.836 26 G HN -0.543 7.626 8.290 -0.002 0.120 0.584 27 E N 0.578 120.783 120.200 0.007 0.000 2.452 27 E HA -0.299 4.205 4.350 0.012 -0.147 0.261 27 E C -0.550 176.058 176.600 0.014 0.000 0.987 27 E CA 1.399 57.807 56.400 0.012 0.000 0.926 27 E CB 0.305 30.014 29.700 0.016 0.000 0.934 27 E HN 0.206 8.570 8.360 0.007 0.000 0.452 28 Q N 4.925 124.737 119.800 0.019 0.000 2.266 28 Q HA 0.161 4.509 4.340 0.013 0.000 0.261 28 Q C -0.318 175.698 176.000 0.027 0.000 0.985 28 Q CA -0.065 55.750 55.803 0.020 0.000 0.873 28 Q CB 1.994 30.744 28.738 0.019 0.000 1.306 28 Q HN 0.267 8.936 8.270 0.023 -0.386 0.447 29 E N 2.059 122.270 120.200 0.019 0.000 2.222 29 E HA 0.154 4.520 4.350 0.027 0.000 0.267 29 E C -0.430 176.179 176.600 0.014 0.000 0.963 29 E CA -0.722 55.690 56.400 0.019 0.000 0.837 29 E CB 2.164 31.872 29.700 0.013 0.000 1.183 29 E HN 0.323 8.691 8.360 0.013 0.000 0.403 30 N N -1.066 117.642 118.700 0.013 0.000 2.740 30 N HA -0.354 4.385 4.740 -0.001 0.000 0.248 30 N C -2.133 173.374 175.510 -0.005 0.000 1.062 30 N CA 0.899 53.948 53.050 -0.001 0.000 0.704 30 N CB -0.361 38.120 38.487 -0.010 0.000 0.968 30 N HN 0.502 8.892 8.380 0.017 0.000 0.547 31 V N -3.017 116.911 119.914 0.024 0.000 2.638 31 V HA 0.667 5.001 4.120 0.004 -0.211 0.306 31 V C -0.779 175.372 176.094 0.095 0.000 1.052 31 V CA -1.726 60.600 62.300 0.043 0.000 0.885 31 V CB 3.907 35.768 31.823 0.063 0.000 0.999 31 V HN -0.360 7.853 8.190 0.039 0.000 0.424 32 G N 5.247 114.101 108.800 0.091 0.000 2.630 32 G HA2 0.490 4.509 3.960 0.099 0.000 0.296 32 G HA3 0.490 4.456 3.960 0.010 0.000 0.296 32 G C -3.038 172.003 174.900 0.234 0.000 1.285 32 G CA -1.452 43.704 45.100 0.094 0.000 0.958 32 G HN 0.688 9.006 8.290 0.045 0.000 0.479 33 W N -3.102 118.243 121.300 0.075 0.000 3.146 33 W HA 0.943 5.887 4.660 0.139 -0.200 0.319 33 W C -2.542 174.019 176.519 0.070 0.000 1.258 33 W CA -1.300 56.102 57.345 0.095 0.000 1.189 33 W CB 2.572 32.076 29.460 0.073 0.000 1.412 33 W HN -0.056 7.856 8.180 -0.447 0.000 0.567 34 I N -6.432 114.297 120.570 0.264 0.000 2.969 34 I HA 0.490 4.516 4.170 -0.240 0.000 0.307 34 I C -2.461 173.780 176.117 0.207 0.000 1.149 34 I CA -1.495 59.803 61.300 -0.003 0.000 1.008 34 I CB 3.755 41.562 38.000 -0.322 0.000 1.232 34 I HN 0.124 8.588 8.210 0.424 0.000 0.435 35 D N -0.473 119.992 120.400 0.107 0.000 2.340 35 D HA 0.419 5.138 4.640 0.049 -0.049 0.243 35 D C -1.842 174.439 176.300 -0.032 0.000 0.988 35 D CA -1.464 52.558 54.000 0.036 0.000 0.959 35 D CB 2.461 43.282 40.800 0.036 0.000 1.226 35 D HN -0.114 8.255 8.370 -0.002 0.000 0.509 36 F N 0.220 119.963 119.950 -0.345 0.000 2.539 36 F HA 0.638 5.200 4.527 -0.236 -0.177 0.328 36 F C -2.506 173.066 175.800 -0.381 0.000 1.148 36 F CA -2.394 55.427 58.000 -0.299 0.000 0.940 36 F CB 2.707 41.547 39.000 -0.266 0.000 1.194 36 F HN -0.107 8.012 8.300 -0.301 0.000 0.438 37 V N 8.028 127.855 119.914 -0.145 0.000 2.630 37 V HA 0.413 4.171 4.120 -0.602 0.000 0.305 37 V C -2.124 173.810 176.094 -0.267 0.000 1.046 37 V CA -3.896 58.209 62.300 -0.324 0.000 0.934 37 V CB 1.542 33.366 31.823 0.001 0.000 1.003 37 V HN 0.695 9.448 8.190 0.289 -0.389 0.451 38 P HA -0.189 4.145 4.420 -0.142 0.000 0.265 38 P C 0.159 177.495 177.300 0.060 0.000 1.193 38 P CA 1.561 64.597 63.100 -0.107 0.000 0.765 38 P CB 0.243 31.905 31.700 -0.063 0.000 0.823 39 G N 2.992 111.873 108.800 0.135 0.000 2.284 39 G HA2 -0.270 3.748 3.960 0.097 0.000 0.216 39 G HA3 -0.270 3.746 3.960 0.093 0.000 0.216 39 G C -0.556 174.432 174.900 0.147 0.000 1.009 39 G CA -0.363 44.808 45.100 0.119 0.000 0.625 39 G HN 0.216 8.613 8.290 0.178 0.000 0.501 40 E N 1.143 121.495 120.200 0.252 0.000 2.349 40 E HA -0.066 4.333 4.350 0.081 0.000 0.262 40 E C -1.502 175.134 176.600 0.061 0.000 1.088 40 E CA 0.086 56.586 56.400 0.167 0.000 0.899 40 E CB 1.357 31.181 29.700 0.205 0.000 1.044 40 E HN -0.204 8.293 8.360 0.359 0.079 0.420 41 N N -0.037 118.615 118.700 -0.080 0.000 2.701 41 N HA 0.223 4.866 4.740 -0.161 0.000 0.290 41 N C 0.274 175.643 175.510 -0.236 0.000 1.338 41 N CA -1.228 51.737 53.050 -0.143 0.000 0.799 41 N CB 3.104 41.553 38.487 -0.064 0.000 1.491 41 N HN -0.463 7.876 8.380 -0.069 0.000 0.540 42 A N 0.619 123.316 122.820 -0.206 0.000 1.940 42 A HA -0.277 3.881 4.320 -0.270 0.000 0.219 42 A C 1.699 179.193 177.584 -0.150 0.000 1.176 42 A CA 3.243 55.160 52.037 -0.199 0.000 0.631 42 A CB -0.705 18.208 19.000 -0.145 0.000 0.814 42 A HN 0.704 8.758 8.150 -0.159 0.000 0.446 43 E N -3.544 116.588 120.200 -0.112 0.000 2.110 43 E HA -0.332 3.970 4.350 -0.081 0.000 0.193 43 E C 2.284 178.830 176.600 -0.090 0.000 0.988 43 E CA 3.154 59.502 56.400 -0.086 0.000 0.804 43 E CB -0.650 29.012 29.700 -0.063 0.000 0.745 43 E HN 0.476 8.759 8.360 -0.104 0.016 0.458 44 T N 3.134 117.626 114.554 -0.104 0.000 2.708 44 T HA -0.287 4.016 4.350 -0.077 0.000 0.266 44 T C 1.748 176.359 174.700 -0.148 0.000 1.037 44 T CA 4.602 66.640 62.100 -0.103 0.000 1.146 44 T CB -0.461 68.354 68.868 -0.088 0.000 0.865 44 T HN -0.725 7.434 8.240 -0.112 0.015 0.435 45 L N 0.698 121.795 121.223 -0.211 0.000 2.083 45 L HA -0.384 3.741 4.340 -0.359 0.000 0.209 45 L C 2.022 178.772 176.870 -0.200 0.000 1.083 45 L CA 3.255 57.917 54.840 -0.297 0.000 0.752 45 L CB -0.751 41.101 42.059 -0.345 0.000 0.899 45 L HN -0.495 7.536 8.230 -0.224 0.064 0.433 46 I N -0.444 120.080 120.570 -0.077 0.000 2.208 46 I HA -0.621 3.628 4.170 0.132 0.000 0.245 46 I C 1.813 177.932 176.117 0.004 0.000 1.097 46 I CA 4.572 65.879 61.300 0.012 0.000 1.363 46 I CB -0.490 37.490 38.000 -0.035 0.000 1.051 46 I HN 0.329 8.396 8.210 -0.103 0.082 0.413 47 E N -0.878 119.293 120.200 -0.048 0.000 2.077 47 E HA -0.343 3.995 4.350 -0.020 0.000 0.193 47 E C 2.684 179.249 176.600 -0.058 0.000 0.989 47 E CA 2.830 59.205 56.400 -0.043 0.000 0.800 47 E CB -0.905 28.763 29.700 -0.053 0.000 0.746 47 E HN -0.493 7.825 8.360 -0.070 0.000 0.452 48 K N -0.123 120.197 120.400 -0.134 0.000 2.057 48 K HA -0.321 3.911 4.320 -0.147 0.000 0.207 48 K C 2.681 179.197 176.600 -0.141 0.000 1.049 48 K CA 3.518 59.689 56.287 -0.194 0.000 0.931 48 K CB -0.026 32.282 32.500 -0.320 0.000 0.714 48 K HN -0.333 7.744 8.250 -0.161 0.077 0.440 49 Y N -0.757 119.530 120.300 -0.021 0.000 2.145 49 Y HA -0.410 4.192 4.550 0.087 0.000 0.286 49 Y C 2.358 178.298 175.900 0.067 0.000 1.145 49 Y CA 2.769 60.904 58.100 0.060 0.000 1.148 49 Y CB -0.628 37.869 38.460 0.062 0.000 0.981 49 Y HN 0.256 8.431 8.280 -0.176 0.000 0.507 50 N N -0.838 117.975 118.700 0.188 0.000 2.120 50 N HA -0.390 4.442 4.740 0.154 0.000 0.188 50 N C 2.245 177.796 175.510 0.068 0.000 1.024 50 N CA 3.070 56.190 53.050 0.117 0.000 0.852 50 N CB -0.645 37.878 38.487 0.060 0.000 1.003 50 N HN 0.112 8.585 8.380 0.155 0.000 0.424 51 A N -0.413 122.422 122.820 0.025 0.000 1.933 51 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 51 A C 2.851 180.427 177.584 -0.014 0.000 1.175 51 A CA 2.986 55.017 52.037 -0.010 0.000 0.628 51 A CB -0.746 18.226 19.000 -0.047 0.000 0.814 51 A HN 0.145 8.303 8.150 0.014 0.000 0.444 52 Q N -0.942 118.857 119.800 -0.002 0.000 2.083 52 Q HA -0.245 4.055 4.340 -0.068 0.000 0.198 52 Q C 2.866 178.880 176.000 0.022 0.000 0.969 52 Q CA 2.592 58.386 55.803 -0.016 0.000 0.838 52 Q CB -0.232 28.509 28.738 0.005 0.000 0.900 52 Q HN -0.485 7.694 8.270 0.024 0.105 0.436 53 L N -0.432 120.837 121.223 0.078 0.000 2.079 53 L HA -0.350 4.014 4.340 0.040 0.000 0.210 53 L C 2.258 179.157 176.870 0.048 0.000 1.081 53 L CA 2.703 57.589 54.840 0.076 0.000 0.752 53 L CB -0.599 41.553 42.059 0.155 0.000 0.896 53 L HN 0.384 8.689 8.230 0.125 0.000 0.433 54 A N -1.841 121.003 122.820 0.039 0.000 2.032 54 A HA -0.251 4.086 4.320 0.029 0.000 0.221 54 A C 0.730 178.321 177.584 0.012 0.000 1.165 54 A CA 2.652 54.703 52.037 0.023 0.000 0.645 54 A CB -0.539 18.469 19.000 0.013 0.000 0.807 54 A HN 0.095 8.259 8.150 0.044 0.013 0.453 55 K N -4.820 115.582 120.400 0.004 0.000 2.374 55 K HA 0.019 4.340 4.320 0.000 0.000 0.196 55 K C -0.414 176.186 176.600 -0.000 0.000 1.023 55 K CA 0.047 56.333 56.287 -0.002 0.000 1.103 55 K CB 0.536 33.029 32.500 -0.013 0.000 0.848 55 K HN -0.472 7.628 8.250 0.004 0.152 0.528 56 L N -1.292 119.932 121.223 0.001 0.000 2.334 56 L HA 0.106 4.441 4.340 -0.007 0.000 0.270 56 L C -0.930 175.939 176.870 -0.001 0.000 1.018 56 L CA -1.246 53.590 54.840 -0.007 0.000 0.811 56 L CB 2.053 44.094 42.059 -0.029 0.000 1.271 56 L HN -0.368 7.670 8.230 0.007 0.196 0.443 57 D N 1.379 121.776 120.400 -0.006 0.000 2.365 57 D HA 0.073 4.719 4.640 0.011 0.000 0.237 57 D C 0.062 176.359 176.300 -0.005 0.000 1.190 57 D CA -0.575 53.426 54.000 0.002 0.000 0.867 57 D CB 0.338 41.139 40.800 0.002 0.000 1.050 57 D HN 0.163 8.878 8.370 -0.012 -0.352 0.491 58 T N 3.356 117.919 114.554 0.016 0.000 3.176 58 T HA 0.237 4.566 4.350 -0.036 0.000 0.263 58 T C 0.732 175.468 174.700 0.059 0.000 1.021 58 T CA -1.040 61.075 62.100 0.024 0.000 0.905 58 T CB 0.362 69.289 68.868 0.099 0.000 1.057 58 T HN 0.033 8.290 8.240 0.030 0.000 0.558 59 T N 2.505 117.086 114.554 0.044 0.000 2.833 59 T HA -0.275 4.112 4.350 0.062 0.000 0.269 59 T C 1.294 176.035 174.700 0.068 0.000 1.054 59 T CA 3.252 65.384 62.100 0.053 0.000 1.135 59 T CB -0.354 68.535 68.868 0.036 0.000 0.869 59 T HN 0.142 8.693 8.240 0.029 -0.293 0.466 60 K N -0.685 119.744 120.400 0.048 0.000 2.393 60 K HA 0.051 4.423 4.320 0.087 0.000 0.193 60 K C -0.579 176.028 176.600 0.011 0.000 1.026 60 K CA -0.097 56.221 56.287 0.051 0.000 1.064 60 K CB 0.662 33.181 32.500 0.031 0.000 0.833 60 K HN 0.132 8.400 8.250 0.029 0.000 0.521 61 G N -3.880 104.904 108.800 -0.027 0.000 2.347 61 G HA2 -0.141 3.765 3.960 -0.171 0.000 0.477 61 G HA3 -0.141 3.605 3.960 -0.378 -0.013 0.477 61 G C -2.961 171.758 174.900 -0.302 0.000 1.349 61 G CA -0.437 44.533 45.100 -0.217 0.000 1.000 61 G HN -0.863 7.261 8.290 0.001 0.167 0.605 62 V N -1.122 118.417 119.914 -0.624 0.000 2.686 62 V HA 0.596 4.654 4.120 -0.430 -0.196 0.306 62 V C -2.246 173.664 176.094 -0.307 0.000 1.065 62 V CA -0.861 61.042 62.300 -0.661 0.000 0.894 62 V CB 3.994 35.066 31.823 -1.251 0.000 1.004 62 V HN 0.567 8.263 8.190 -0.824 0.000 0.424 63 L N 6.906 127.979 121.223 -0.251 0.000 2.316 63 L HA 0.585 5.107 4.340 0.066 -0.142 0.280 63 L C -2.267 174.425 176.870 -0.297 0.000 1.006 63 L CA -1.453 53.316 54.840 -0.118 0.000 0.836 63 L CB 2.633 44.632 42.059 -0.101 0.000 1.221 63 L HN 0.631 8.666 8.230 -0.326 0.000 0.418 64 F N 7.015 126.909 119.950 -0.093 0.000 2.411 64 F HA 0.434 5.083 4.527 -0.118 -0.194 0.355 64 F C -0.821 174.950 175.800 -0.047 0.000 1.117 64 F CA -0.713 57.212 58.000 -0.127 0.000 1.139 64 F CB 1.194 40.038 39.000 -0.260 0.000 1.120 64 F HN 0.884 9.333 8.300 0.248 0.000 0.493 65 L N 4.591 125.887 121.223 0.121 0.000 2.280 65 L HA 0.725 5.330 4.340 0.133 -0.185 0.287 65 L C -0.825 176.146 176.870 0.169 0.000 1.023 65 L CA -1.112 53.802 54.840 0.125 0.000 0.819 65 L CB 0.619 42.725 42.059 0.078 0.000 1.212 65 L HN 0.805 9.086 8.230 0.086 0.000 0.420 66 V N -2.066 117.963 119.914 0.192 0.000 3.019 66 V HA 1.032 5.495 4.120 0.205 -0.219 0.317 66 V C 0.463 176.681 176.094 0.205 0.000 1.094 66 V CA -3.782 58.645 62.300 0.211 0.000 1.000 66 V CB 3.854 35.818 31.823 0.235 0.000 1.060 66 V HN 0.717 9.027 8.190 0.200 0.000 0.443 67 D N -0.389 120.136 120.400 0.209 0.000 2.084 67 D HA -0.232 4.510 4.640 0.170 0.000 0.194 67 D C -0.421 175.999 176.300 0.201 0.000 0.990 67 D CA 2.847 56.971 54.000 0.207 0.000 0.826 67 D CB 0.134 41.087 40.800 0.255 0.000 0.971 67 D HN -0.038 8.454 8.370 0.204 0.000 0.453 68 T N -6.344 108.350 114.554 0.233 0.000 2.900 68 T HA 0.155 4.599 4.350 0.156 0.000 0.303 68 T C -0.691 174.065 174.700 0.093 0.000 1.142 68 T CA -1.493 60.713 62.100 0.176 0.000 1.007 68 T CB 1.947 70.912 68.868 0.162 0.000 1.156 68 T HN -0.644 7.768 8.240 0.287 0.000 0.490 69 W N 6.009 127.177 121.300 -0.218 0.000 2.251 69 W HA -0.186 3.711 4.660 -1.271 0.000 0.327 69 W C 0.544 176.776 176.519 -0.478 0.000 1.361 69 W CA 2.336 59.292 57.345 -0.648 0.000 1.234 69 W CB 0.345 29.512 29.460 -0.489 0.000 1.212 69 W HN 0.318 8.610 8.180 0.187 0.000 0.557 70 G N 5.958 114.174 108.800 -0.974 0.000 2.205 70 G HA2 -0.469 3.354 3.960 -0.229 0.000 0.261 70 G HA3 -0.469 3.491 3.960 0.000 0.000 0.261 70 G C -0.727 174.206 174.900 0.056 0.000 0.980 70 G CA 0.034 45.001 45.100 -0.222 0.000 0.632 70 G HN 0.387 7.203 8.290 -2.456 0.000 0.533 71 G N -1.457 107.435 108.800 0.154 0.000 2.616 71 G HA2 0.134 4.279 3.960 0.309 0.000 0.268 71 G HA3 0.134 4.435 3.960 0.568 0.000 0.268 71 G C 0.033 175.052 174.900 0.198 0.000 1.213 71 G CA -1.005 44.294 45.100 0.331 0.000 0.926 71 G HN -0.768 7.528 8.290 0.109 0.059 0.523 72 S N 0.927 116.706 115.700 0.131 0.000 2.359 72 S HA -0.181 4.227 4.470 -0.102 0.000 0.224 72 S C 0.029 174.511 174.600 -0.197 0.000 1.035 72 S CA 6.559 64.666 58.200 -0.154 0.000 1.018 72 S CB -2.014 60.873 63.200 -0.521 0.000 0.876 72 S HN 0.260 8.789 8.310 0.364 0.000 0.448 73 P HA -0.263 4.134 4.420 -0.038 0.000 0.216 73 P C 1.081 178.386 177.300 0.008 0.000 1.153 73 P CA 2.646 65.703 63.100 -0.072 0.000 0.858 73 P CB -0.406 31.243 31.700 -0.085 0.000 0.789 74 F N -1.394 118.482 119.950 -0.123 0.000 2.113 74 F HA -0.370 4.046 4.527 -0.186 0.000 0.297 74 F C 1.026 176.677 175.800 -0.248 0.000 1.103 74 F CA 3.570 61.453 58.000 -0.194 0.000 1.248 74 F CB 0.070 38.930 39.000 -0.233 0.000 0.999 74 F HN -0.207 8.184 8.300 0.162 0.006 0.475 75 N N -0.336 118.333 118.700 -0.051 0.000 2.120 75 N HA -0.469 4.163 4.740 -0.180 0.000 0.188 75 N C 2.224 177.585 175.510 -0.249 0.000 1.024 75 N CA 4.198 57.161 53.050 -0.144 0.000 0.852 75 N CB -0.223 38.242 38.487 -0.038 0.000 1.003 75 N HN 0.364 8.696 8.380 0.100 0.107 0.424 76 A N -0.842 121.856 122.820 -0.203 0.000 1.898 76 A HA -0.168 4.051 4.320 -0.168 0.000 0.216 76 A C 1.706 179.097 177.584 -0.322 0.000 1.181 76 A CA 2.907 54.838 52.037 -0.177 0.000 0.620 76 A CB -0.713 18.258 19.000 -0.048 0.000 0.819 76 A HN 0.208 8.262 8.150 -0.160 0.000 0.442 77 A N -2.052 120.460 122.820 -0.513 0.000 1.933 77 A HA -0.299 3.273 4.320 -1.247 0.000 0.218 77 A C 2.154 179.271 177.584 -0.778 0.000 1.175 77 A CA 2.878 54.341 52.037 -0.956 0.000 0.628 77 A CB -0.860 17.523 19.000 -1.028 0.000 0.814 77 A HN -0.319 7.597 8.150 -0.390 0.000 0.444 78 S N -1.266 114.001 115.700 -0.722 0.000 2.383 78 S HA -0.353 3.767 4.470 -0.583 0.000 0.229 78 S C 2.216 176.599 174.600 -0.362 0.000 1.030 78 S CA 3.849 61.695 58.200 -0.590 0.000 1.002 78 S CB -0.511 62.303 63.200 -0.643 0.000 0.829 78 S HN -0.036 7.799 8.310 -0.775 0.010 0.467 79 R N -0.879 119.433 120.500 -0.314 0.000 2.148 79 R HA -0.211 4.023 4.340 -0.177 0.000 0.227 79 R C 1.653 177.828 176.300 -0.209 0.000 1.103 79 R CA 2.603 58.574 56.100 -0.214 0.000 0.983 79 R CB -0.143 30.054 30.300 -0.171 0.000 0.874 79 R HN -0.683 7.279 8.270 -0.343 0.102 0.451 80 I N -2.338 118.066 120.570 -0.277 0.000 2.333 80 I HA -0.180 3.885 4.170 -0.176 0.000 0.246 80 I C 1.871 177.876 176.117 -0.188 0.000 1.106 80 I CA 2.854 64.013 61.300 -0.235 0.000 1.411 80 I CB 0.778 38.586 38.000 -0.320 0.000 1.082 80 I HN -0.706 7.155 8.210 -0.370 0.127 0.420 81 V N -1.465 118.338 119.914 -0.185 0.000 3.129 81 V HA -0.134 4.004 4.120 0.030 0.000 0.259 81 V C 1.536 177.584 176.094 -0.076 0.000 1.116 81 V CA 2.736 65.014 62.300 -0.038 0.000 1.127 81 V CB -1.423 30.428 31.823 0.046 0.000 0.742 81 V HN -0.257 7.749 8.190 -0.305 0.000 0.474 82 V N 1.482 121.326 119.914 -0.116 0.000 2.251 82 V HA -0.416 3.662 4.120 -0.070 0.000 0.259 82 V C 0.852 176.902 176.094 -0.072 0.000 1.078 82 V CA 2.932 65.179 62.300 -0.088 0.000 1.072 82 V CB -1.031 30.734 31.823 -0.097 0.000 0.681 82 V HN -0.523 7.537 8.190 -0.154 0.037 0.454 83 D N -2.525 117.814 120.400 -0.102 0.000 2.804 83 D HA 0.062 4.661 4.640 -0.068 0.000 0.308 83 D C -1.288 174.929 176.300 -0.138 0.000 1.371 83 D CA -0.754 53.189 54.000 -0.095 0.000 0.823 83 D CB -0.440 40.309 40.800 -0.085 0.000 1.126 83 D HN 0.129 8.422 8.370 -0.128 0.000 0.467 84 K N 0.855 121.155 120.400 -0.167 0.000 2.244 84 K HA 0.240 4.394 4.320 -0.276 0.000 0.260 84 K C -0.773 175.736 176.600 -0.150 0.000 0.951 84 K CA -1.058 55.067 56.287 -0.271 0.000 0.826 84 K CB 1.974 34.116 32.500 -0.597 0.000 1.108 84 K HN -0.244 7.863 8.250 -0.125 0.068 0.433 85 E N 3.886 123.977 120.200 -0.181 0.000 2.354 85 E HA -0.054 4.224 4.350 -0.119 0.000 0.269 85 E C -0.206 176.319 176.600 -0.125 0.000 1.036 85 E CA 0.417 56.696 56.400 -0.201 0.000 0.876 85 E CB 0.893 30.375 29.700 -0.364 0.000 1.009 85 E HN 0.488 8.712 8.360 -0.226 0.000 0.416 86 H N -2.650 116.246 119.070 -0.289 0.000 2.862 86 H HA -0.308 3.193 4.556 -1.759 0.000 0.290 86 H C -1.888 172.926 175.328 -0.857 0.000 1.211 86 H CA 0.414 55.848 56.048 -1.024 0.000 1.140 86 H CB -1.267 28.035 29.762 -0.768 0.000 1.341 86 H HN 0.413 8.684 8.280 -0.015 0.000 0.392 87 Y N -3.111 117.016 120.300 -0.288 0.000 2.391 87 Y HA 0.899 5.784 4.550 0.118 -0.264 0.341 87 Y C -0.624 175.433 175.900 0.262 0.000 0.965 87 Y CA -1.679 56.453 58.100 0.054 0.000 1.067 87 Y CB 2.424 40.911 38.460 0.045 0.000 1.199 87 Y HN -0.785 7.558 8.280 0.137 0.019 0.450 88 E N 2.823 123.302 120.200 0.466 0.000 2.390 88 E HA 0.339 4.853 4.350 0.273 0.000 0.277 88 E C -2.568 174.183 176.600 0.252 0.000 0.939 88 E CA -1.996 54.611 56.400 0.345 0.000 0.769 88 E CB 4.405 34.318 29.700 0.354 0.000 1.251 88 E HN 0.586 9.203 8.360 0.428 0.000 0.450 89 V N 2.936 122.931 119.914 0.134 0.000 2.487 89 V HA 0.623 5.027 4.120 0.150 -0.194 0.298 89 V C -0.456 175.742 176.094 0.174 0.000 1.028 89 V CA -1.593 60.752 62.300 0.075 0.000 0.860 89 V CB 1.477 33.151 31.823 -0.248 0.000 0.991 89 V HN 0.322 8.587 8.190 0.125 0.000 0.427 90 I N 7.773 128.459 120.570 0.194 0.000 2.410 90 I HA 0.226 4.564 4.170 0.280 0.000 0.286 90 I C -1.542 174.728 176.117 0.255 0.000 1.009 90 I CA -1.143 60.290 61.300 0.223 0.000 1.111 90 I CB 2.885 40.964 38.000 0.132 0.000 1.262 90 I HN 0.951 9.264 8.210 0.172 0.000 0.443 91 A N 6.998 130.014 122.820 0.328 0.000 2.287 91 A HA 0.209 4.855 4.320 0.280 -0.158 0.273 91 A C 0.648 178.348 177.584 0.192 0.000 1.091 91 A CA -0.620 51.587 52.037 0.283 0.000 0.817 91 A CB 0.970 20.149 19.000 0.299 0.000 1.069 91 A HN 0.416 8.802 8.150 0.393 0.000 0.492 92 G N 0.058 108.954 108.800 0.161 0.000 2.137 92 G HA2 -0.295 3.834 3.960 0.109 0.000 0.237 92 G HA3 -0.295 3.726 3.960 0.102 0.000 0.237 92 G C 0.108 175.067 174.900 0.098 0.000 1.002 92 G CA -0.114 45.055 45.100 0.116 0.000 0.702 92 G HN -0.205 8.076 8.290 0.175 0.114 0.515 93 V N 1.058 121.037 119.914 0.109 0.000 2.681 93 V HA -0.211 3.955 4.120 0.076 0.000 0.306 93 V C -1.111 175.024 176.094 0.069 0.000 1.077 93 V CA 1.069 63.422 62.300 0.087 0.000 1.224 93 V CB 0.136 32.018 31.823 0.098 0.000 0.879 93 V HN -0.461 7.809 8.190 0.133 0.000 0.494 94 N N 6.513 125.243 118.700 0.050 0.000 2.647 94 N HA 0.113 4.878 4.740 0.042 0.000 0.266 94 N C 0.197 175.723 175.510 0.028 0.000 1.373 94 N CA -1.522 51.551 53.050 0.039 0.000 0.807 94 N CB 2.219 40.726 38.487 0.033 0.000 1.513 94 N HN -0.457 7.951 8.380 0.046 0.000 0.505 95 I N -0.214 120.368 120.570 0.021 0.000 2.226 95 I HA -0.110 4.068 4.170 0.014 0.000 0.245 95 I C -0.107 176.016 176.117 0.010 0.000 1.100 95 I CA 3.726 65.034 61.300 0.013 0.000 1.374 95 I CB -3.124 34.881 38.000 0.009 0.000 1.057 95 I HN 0.517 8.740 8.210 0.021 0.000 0.413 96 P HA -0.238 4.184 4.420 0.003 0.000 0.215 96 P C 1.616 178.918 177.300 0.004 0.000 1.153 96 P CA 3.020 66.123 63.100 0.006 0.000 0.853 96 P CB -0.451 31.253 31.700 0.006 0.000 0.788 97 M N -1.377 118.229 119.600 0.009 0.000 2.086 97 M HA -0.327 4.153 4.480 0.001 0.000 0.261 97 M C 2.117 178.419 176.300 0.002 0.000 1.067 97 M CA 3.650 58.954 55.300 0.007 0.000 1.116 97 M CB 0.072 32.683 32.600 0.019 0.000 1.348 97 M HN 0.011 8.664 8.290 0.014 -0.354 0.407 98 L N -0.804 120.424 121.223 0.008 0.000 2.017 98 L HA -0.332 4.010 4.340 0.003 0.000 0.208 98 L C 1.969 178.838 176.870 -0.002 0.000 1.073 98 L CA 3.374 58.217 54.840 0.005 0.000 0.745 98 L CB -0.562 41.504 42.059 0.011 0.000 0.894 98 L HN -0.181 8.058 8.230 0.014 0.000 0.432 99 V N -0.481 119.432 119.914 -0.002 0.000 2.295 99 V HA -0.560 3.557 4.120 -0.004 0.000 0.246 99 V C 2.193 178.282 176.094 -0.008 0.000 1.049 99 V CA 4.950 67.247 62.300 -0.004 0.000 1.024 99 V CB -0.568 31.253 31.823 -0.003 0.000 0.648 99 V HN 0.242 8.433 8.190 0.001 0.000 0.447 100 E N -0.715 119.480 120.200 -0.009 0.000 2.077 100 E HA -0.315 4.027 4.350 -0.013 0.000 0.193 100 E C 2.616 179.204 176.600 -0.021 0.000 0.989 100 E CA 3.695 60.087 56.400 -0.014 0.000 0.800 100 E CB -0.129 29.563 29.700 -0.013 0.000 0.746 100 E HN -0.158 8.198 8.360 -0.007 0.000 0.452 101 T N 2.707 117.247 114.554 -0.024 0.000 2.737 101 T HA -0.333 3.989 4.350 -0.046 0.000 0.265 101 T C 1.915 176.595 174.700 -0.034 0.000 1.038 101 T CA 5.307 67.384 62.100 -0.037 0.000 1.144 101 T CB -0.088 68.756 68.868 -0.040 0.000 0.866 101 T HN -0.213 8.016 8.240 -0.019 0.000 0.434 102 L N 0.114 121.324 121.223 -0.023 0.000 2.083 102 L HA -0.392 3.935 4.340 -0.022 0.000 0.209 102 L C 1.646 178.507 176.870 -0.017 0.000 1.083 102 L CA 3.101 57.930 54.840 -0.018 0.000 0.752 102 L CB -0.427 41.626 42.059 -0.010 0.000 0.899 102 L HN -0.096 8.123 8.230 -0.018 0.000 0.433 103 M N -1.072 118.519 119.600 -0.015 0.000 2.099 103 M HA -0.426 4.047 4.480 -0.011 0.000 0.262 103 M C 2.218 178.508 176.300 -0.017 0.000 1.067 103 M CA 3.340 58.632 55.300 -0.013 0.000 1.124 103 M CB 0.174 32.767 32.600 -0.012 0.000 1.353 103 M HN -0.283 7.998 8.290 -0.015 0.000 0.410 104 A N -1.481 121.326 122.820 -0.023 0.000 1.969 104 A HA -0.183 4.234 4.320 -0.021 -0.110 0.218 104 A C 2.041 179.609 177.584 -0.028 0.000 1.169 104 A CA 2.403 54.424 52.037 -0.026 0.000 0.635 104 A CB -0.695 18.285 19.000 -0.035 0.000 0.810 104 A HN -0.002 8.133 8.150 -0.024 0.000 0.445 105 R N -2.573 117.909 120.500 -0.030 0.000 2.139 105 R HA -0.320 3.999 4.340 -0.035 0.000 0.243 105 R C 1.571 177.860 176.300 -0.018 0.000 1.145 105 R CA 3.187 59.270 56.100 -0.029 0.000 0.976 105 R CB -0.282 30.000 30.300 -0.030 0.000 0.866 105 R HN -0.328 7.904 8.270 -0.032 0.018 0.449 106 D N -2.170 118.221 120.400 -0.015 0.000 2.312 106 D HA -0.071 4.565 4.640 -0.008 0.000 0.211 106 D C 0.722 177.018 176.300 -0.008 0.000 0.964 106 D CA 2.104 56.098 54.000 -0.009 0.000 0.877 106 D CB 0.009 40.804 40.800 -0.007 0.000 0.924 106 D HN -0.578 7.758 8.370 -0.016 0.024 0.515 107 D N -2.890 117.504 120.400 -0.011 0.000 2.336 107 D HA -0.065 4.571 4.640 -0.006 0.000 0.228 107 D C -0.435 175.860 176.300 -0.008 0.000 1.120 107 D CA -0.831 53.164 54.000 -0.009 0.000 0.839 107 D CB -0.631 40.163 40.800 -0.010 0.000 0.932 107 D HN -0.582 7.625 8.370 -0.014 0.155 0.509 108 D N -0.701 119.694 120.400 -0.009 0.000 2.735 108 D HA -0.317 4.319 4.640 -0.007 0.000 0.235 108 D C -1.968 174.326 176.300 -0.009 0.000 1.175 108 D CA 0.410 54.406 54.000 -0.006 0.000 0.683 108 D CB -0.369 40.431 40.800 -0.000 0.000 1.008 108 D HN -0.602 7.627 8.370 -0.009 0.135 0.416 109 P HA 0.105 4.514 4.420 -0.017 0.000 0.274 109 P C -0.642 176.645 177.300 -0.021 0.000 1.256 109 P CA -0.503 62.583 63.100 -0.024 0.000 0.795 109 P CB 1.172 32.848 31.700 -0.041 0.000 1.038 110 S N -0.813 114.875 115.700 -0.020 0.000 2.614 110 S HA 0.012 4.477 4.470 -0.008 0.000 0.265 110 S C 1.048 175.633 174.600 -0.026 0.000 1.303 110 S CA -0.595 57.599 58.200 -0.012 0.000 1.000 110 S CB 2.211 65.414 63.200 0.005 0.000 0.935 110 S HN -0.282 8.271 8.310 -0.020 -0.255 0.551 111 F N 2.842 122.660 119.950 -0.220 0.000 2.069 111 F HA -0.400 4.012 4.527 -0.192 0.000 0.298 111 F C 1.250 176.983 175.800 -0.111 0.000 1.113 111 F CA 4.997 62.857 58.000 -0.233 0.000 1.214 111 F CB 0.377 39.085 39.000 -0.487 0.000 0.978 111 F HN 0.573 8.867 8.300 -0.011 0.000 0.474 112 D N -2.063 118.335 120.400 -0.003 0.000 2.149 112 D HA -0.353 4.253 4.640 -0.058 0.000 0.198 112 D C 2.600 178.839 176.300 -0.102 0.000 0.990 112 D CA 3.642 57.620 54.000 -0.038 0.000 0.839 112 D CB -0.774 40.061 40.800 0.058 0.000 0.948 112 D HN 0.185 8.619 8.370 0.107 0.000 0.460 113 E N 0.335 120.485 120.200 -0.084 0.000 2.051 113 E HA -0.325 3.991 4.350 -0.056 0.000 0.192 113 E C 2.544 179.070 176.600 -0.124 0.000 0.991 113 E CA 2.672 59.025 56.400 -0.078 0.000 0.799 113 E CB 0.015 29.684 29.700 -0.052 0.000 0.748 113 E HN -0.672 7.638 8.360 -0.058 0.015 0.449 114 L N 0.066 121.175 121.223 -0.190 0.000 2.017 114 L HA -0.354 3.899 4.340 -0.145 0.000 0.208 114 L C 1.460 178.176 176.870 -0.256 0.000 1.073 114 L CA 3.212 57.921 54.840 -0.218 0.000 0.745 114 L CB -0.239 41.663 42.059 -0.261 0.000 0.894 114 L HN -0.130 7.980 8.230 -0.200 0.000 0.432 115 V N -0.880 118.805 119.914 -0.382 0.000 2.287 115 V HA -0.578 3.374 4.120 -0.280 0.000 0.248 115 V C 1.882 177.893 176.094 -0.138 0.000 1.053 115 V CA 3.656 65.779 62.300 -0.295 0.000 1.027 115 V CB -1.325 30.295 31.823 -0.338 0.000 0.646 115 V HN 0.017 7.898 8.190 -0.515 0.000 0.447 116 A N -0.576 122.179 122.820 -0.109 0.000 1.908 116 A HA -0.288 4.011 4.320 -0.035 0.000 0.218 116 A C 2.179 179.734 177.584 -0.048 0.000 1.181 116 A CA 3.188 55.192 52.037 -0.055 0.000 0.627 116 A CB -0.725 18.251 19.000 -0.041 0.000 0.818 116 A HN -0.405 7.666 8.150 -0.133 0.000 0.445 117 L N -0.498 120.688 121.223 -0.062 0.000 2.046 117 L HA -0.287 4.032 4.340 -0.035 0.000 0.208 117 L C 1.650 178.495 176.870 -0.042 0.000 1.077 117 L CA 2.769 57.580 54.840 -0.048 0.000 0.747 117 L CB -0.352 41.674 42.059 -0.055 0.000 0.896 117 L HN -0.293 7.887 8.230 -0.083 0.000 0.432 118 A N -0.601 122.185 122.820 -0.057 0.000 1.877 118 A HA -0.223 4.078 4.320 -0.031 0.000 0.216 118 A C 2.419 179.996 177.584 -0.012 0.000 1.186 118 A CA 2.948 54.963 52.037 -0.038 0.000 0.620 118 A CB -0.653 18.316 19.000 -0.052 0.000 0.822 118 A HN 0.204 8.304 8.150 -0.084 0.000 0.443 119 V N -1.296 118.612 119.914 -0.009 0.000 2.307 119 V HA -0.483 3.653 4.120 0.026 0.000 0.245 119 V C 1.836 177.933 176.094 0.005 0.000 1.045 119 V CA 4.131 66.438 62.300 0.011 0.000 1.024 119 V CB -1.094 30.739 31.823 0.017 0.000 0.651 119 V HN -0.458 7.718 8.190 -0.024 0.000 0.449 120 E N -0.145 120.052 120.200 -0.005 0.000 2.051 120 E HA -0.331 4.017 4.350 -0.002 0.000 0.192 120 E C 2.261 178.859 176.600 -0.003 0.000 0.991 120 E CA 3.623 60.020 56.400 -0.005 0.000 0.799 120 E CB 0.071 29.765 29.700 -0.009 0.000 0.748 120 E HN -0.105 8.248 8.360 -0.011 0.000 0.449 121 T N -2.905 111.646 114.554 -0.006 0.000 2.904 121 T HA -0.200 4.148 4.350 -0.004 0.000 0.267 121 T C 2.430 177.131 174.700 0.002 0.000 1.059 121 T CA 3.479 65.577 62.100 -0.004 0.000 1.137 121 T CB -0.294 68.569 68.868 -0.008 0.000 0.879 121 T HN 0.107 8.340 8.240 -0.011 0.000 0.467 122 G N 1.372 110.176 108.800 0.007 0.000 2.421 122 G HA2 -0.278 3.838 3.960 0.016 0.000 0.216 122 G HA3 -0.278 3.696 3.960 0.023 0.000 0.216 122 G C 0.735 175.644 174.900 0.015 0.000 1.171 122 G CA 1.518 46.628 45.100 0.016 0.000 0.775 122 G HN -0.308 7.967 8.290 0.005 0.018 0.543 123 R N -0.094 120.412 120.500 0.011 0.000 2.073 123 R HA -0.208 4.138 4.340 0.010 0.000 0.229 123 R C 3.010 179.312 176.300 0.004 0.000 1.120 123 R CA 3.157 59.262 56.100 0.008 0.000 0.967 123 R CB 0.036 30.339 30.300 0.004 0.000 0.862 123 R HN -0.480 7.797 8.270 0.010 0.000 0.436 124 E N -1.664 118.537 120.200 0.002 0.000 2.274 124 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 124 E C 1.730 178.331 176.600 0.002 0.000 0.996 124 E CA 1.896 58.296 56.400 0.001 0.000 0.840 124 E CB -0.455 29.245 29.700 -0.001 0.000 0.772 124 E HN -0.052 8.309 8.360 0.002 0.000 0.491 125 G N -1.787 107.016 108.800 0.004 0.000 2.534 125 G HA2 -0.117 3.845 3.960 0.003 0.000 0.217 125 G HA3 -0.117 3.847 3.960 0.006 0.000 0.217 125 G C -0.317 174.587 174.900 0.006 0.000 1.128 125 G CA 0.473 45.576 45.100 0.005 0.000 0.784 125 G HN -0.354 7.797 8.290 0.005 0.141 0.542 126 V N 2.513 122.430 119.914 0.006 0.000 2.389 126 V HA -0.040 4.084 4.120 0.007 0.000 0.264 126 V C -0.974 175.122 176.094 0.003 0.000 1.049 126 V CA -0.167 62.137 62.300 0.006 0.000 0.932 126 V CB -0.903 30.924 31.823 0.007 0.000 1.011 126 V HN -0.798 7.239 8.190 0.006 0.156 0.475 127 K N 5.993 126.394 120.400 0.003 0.000 2.557 127 K HA 0.195 4.515 4.320 0.000 0.000 0.257 127 K C -1.534 175.067 176.600 0.001 0.000 0.933 127 K CA -0.499 55.789 56.287 0.001 0.000 0.820 127 K CB 3.022 35.523 32.500 0.001 0.000 1.330 127 K HN 0.017 8.269 8.250 0.004 0.000 0.432 128 A N 3.304 126.125 122.820 0.000 0.000 2.304 128 A HA 0.369 4.690 4.320 0.001 0.000 0.301 128 A C 0.110 177.694 177.584 -0.000 0.000 1.132 128 A CA -0.384 51.653 52.037 0.000 0.000 0.819 128 A CB 0.694 19.694 19.000 -0.000 0.000 1.094 128 A HN 0.290 8.440 8.150 -0.000 0.000 0.492 129 L N 1.718 122.941 121.223 0.000 0.000 1.988 129 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 129 L C 0.376 177.245 176.870 -0.001 0.000 1.071 129 L CA 1.389 56.228 54.840 -0.000 0.000 0.744 129 L CB -0.023 42.036 42.059 -0.000 0.000 0.893 129 L HN 0.371 8.602 8.230 0.000 0.000 0.433 130 K N 0.000 120.400 120.400 -0.001 0.000 2.780 130 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 130 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 130 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 130 K HN 0.000 8.250 8.250 -0.000 0.000 0.543