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_B 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 0.757 121.325 120.570 -0.004 0.000 2.588 3 I HA -0.253 3.920 4.170 0.004 0.000 0.283 3 I C -0.018 176.074 176.117 -0.041 0.000 1.119 3 I CA 0.880 62.181 61.300 0.001 0.000 1.419 3 I CB 0.521 38.548 38.000 0.045 0.000 1.394 3 I HN 0.315 8.522 8.210 -0.004 0.000 0.562 4 A N 7.221 129.992 122.820 -0.082 0.000 2.388 4 A HA 0.256 4.680 4.320 -0.090 -0.158 0.257 4 A C -1.368 176.103 177.584 -0.188 0.000 1.095 4 A CA -0.885 51.074 52.037 -0.130 0.000 0.791 4 A CB 2.047 20.946 19.000 -0.168 0.000 1.029 4 A HN 0.176 8.274 8.150 -0.086 0.000 0.489 5 I N 1.548 122.018 120.570 -0.168 0.000 2.498 5 I HA 0.788 5.025 4.170 -0.255 -0.220 0.290 5 I C -1.371 174.635 176.117 -0.185 0.000 1.032 5 I CA -1.206 59.984 61.300 -0.184 0.000 1.073 5 I CB 3.354 41.301 38.000 -0.088 0.000 1.251 5 I HN -0.311 7.828 8.210 -0.120 0.000 0.426 6 V N 7.123 126.861 119.914 -0.292 0.000 2.487 6 V HA 0.549 4.880 4.120 -0.004 -0.213 0.298 6 V C -1.436 174.689 176.094 0.052 0.000 1.028 6 V CA -2.065 60.151 62.300 -0.140 0.000 0.860 6 V CB 2.505 34.117 31.823 -0.352 0.000 0.991 6 V HN 0.563 8.507 8.190 -0.411 0.000 0.427 7 I N 6.146 126.842 120.570 0.211 0.000 2.377 7 I HA 0.797 5.309 4.170 0.198 -0.223 0.293 7 I C -1.114 175.216 176.117 0.356 0.000 0.987 7 I CA -1.660 59.787 61.300 0.246 0.000 1.185 7 I CB 2.370 40.492 38.000 0.203 0.000 1.341 7 I HN 0.698 8.958 8.210 0.254 0.103 0.455 8 G N 4.962 113.964 108.800 0.338 0.000 2.687 8 G HA2 0.722 5.015 3.960 0.304 0.000 0.301 8 G HA3 0.722 4.969 3.960 0.478 0.000 0.301 8 G C -2.282 172.742 174.900 0.207 0.000 1.416 8 G CA -0.800 44.500 45.100 0.334 0.000 1.005 8 G HN 0.492 8.951 8.290 0.281 0.000 0.509 9 T N 1.181 115.818 114.554 0.139 0.000 2.864 9 T HA 0.553 5.217 4.350 0.108 -0.249 0.299 9 T C -1.118 173.598 174.700 0.027 0.000 1.166 9 T CA -2.640 59.523 62.100 0.106 0.000 1.007 9 T CB 2.898 71.853 68.868 0.145 0.000 1.219 9 T HN -0.347 7.977 8.240 0.139 0.000 0.506 10 H N 1.019 120.155 119.070 0.111 0.000 2.771 10 H HA -0.184 4.463 4.556 0.152 0.000 0.364 10 H C 0.985 176.174 175.328 -0.232 0.000 1.133 10 H CA 3.043 59.093 56.048 0.004 0.000 1.423 10 H CB 0.216 29.965 29.762 -0.021 0.000 1.425 10 H HN -0.227 8.559 8.280 0.363 -0.288 0.606 11 G N 1.622 110.113 108.800 -0.515 0.000 2.539 11 G HA2 -0.328 2.507 3.960 -1.917 0.000 0.256 11 G HA3 -0.328 3.401 3.960 -0.386 0.000 0.256 11 G C -0.777 173.621 174.900 -0.837 0.000 1.233 11 G CA 0.313 44.858 45.100 -0.925 0.000 0.936 11 G HN 0.468 8.343 8.290 -0.692 0.000 0.571 12 W N 1.511 122.844 121.300 0.054 0.000 2.506 12 W HA 0.172 4.892 4.660 0.101 0.000 0.394 12 W C -0.489 176.030 176.519 -0.000 0.000 0.920 12 W CA -0.702 56.673 57.345 0.049 0.000 2.221 12 W CB -0.690 28.785 29.460 0.024 0.000 1.197 12 W HN 0.142 8.576 8.180 0.424 0.000 0.627 13 A N 1.186 124.107 122.820 0.168 0.000 2.016 13 A HA -0.070 4.306 4.320 0.095 0.000 0.217 13 A C 0.977 178.583 177.584 0.037 0.000 1.162 13 A CA 2.047 54.144 52.037 0.100 0.000 0.662 13 A CB -0.846 18.214 19.000 0.100 0.000 0.812 13 A HN -0.338 7.889 8.150 0.129 0.000 0.450 14 A N -1.140 121.716 122.820 0.060 0.000 1.892 14 A HA -0.430 3.932 4.320 0.069 0.000 0.218 14 A C 1.574 179.071 177.584 -0.146 0.000 1.188 14 A CA 3.390 55.460 52.037 0.055 0.000 0.631 14 A CB -1.083 18.051 19.000 0.223 0.000 0.822 14 A HN -0.333 7.878 8.150 0.101 0.000 0.447 15 E N -1.738 118.201 120.200 -0.436 0.000 2.085 15 E HA -0.384 3.209 4.350 -1.262 0.000 0.194 15 E C 2.229 178.572 176.600 -0.429 0.000 0.994 15 E CA 3.208 59.066 56.400 -0.903 0.000 0.801 15 E CB -0.619 28.298 29.700 -1.305 0.000 0.743 15 E HN 0.142 8.313 8.360 -0.316 0.000 0.453 16 Q N -1.433 118.228 119.800 -0.232 0.000 2.123 16 Q HA -0.218 4.037 4.340 -0.141 0.000 0.199 16 Q C 2.896 178.845 176.000 -0.085 0.000 0.966 16 Q CA 2.207 57.934 55.803 -0.126 0.000 0.845 16 Q CB -0.349 28.352 28.738 -0.061 0.000 0.907 16 Q HN -0.333 7.736 8.270 -0.191 0.086 0.439 17 L N -0.581 120.605 121.223 -0.062 0.000 2.083 17 L HA -0.335 3.995 4.340 -0.015 0.000 0.209 17 L C 2.340 179.187 176.870 -0.037 0.000 1.083 17 L CA 2.941 57.765 54.840 -0.026 0.000 0.752 17 L CB -0.478 41.586 42.059 0.007 0.000 0.899 17 L HN 0.025 8.215 8.230 -0.066 0.000 0.433 18 L N -0.593 120.588 121.223 -0.070 0.000 2.056 18 L HA -0.278 4.050 4.340 -0.021 0.000 0.207 18 L C 1.413 178.246 176.870 -0.061 0.000 1.078 18 L CA 3.092 57.897 54.840 -0.058 0.000 0.749 18 L CB -0.557 41.450 42.059 -0.087 0.000 0.901 18 L HN -0.183 7.976 8.230 -0.109 0.006 0.433 19 K N -1.560 118.783 120.400 -0.094 0.000 2.097 19 K HA -0.295 3.990 4.320 -0.059 0.000 0.206 19 K C 2.666 179.240 176.600 -0.042 0.000 1.049 19 K CA 3.315 59.560 56.287 -0.071 0.000 0.933 19 K CB -0.421 32.026 32.500 -0.089 0.000 0.717 19 K HN -0.228 7.865 8.250 -0.138 0.074 0.442 20 T N 0.725 115.255 114.554 -0.039 0.000 2.708 20 T HA -0.274 4.063 4.350 -0.022 0.000 0.266 20 T C 1.598 176.289 174.700 -0.016 0.000 1.037 20 T CA 4.534 66.620 62.100 -0.023 0.000 1.146 20 T CB -0.185 68.673 68.868 -0.018 0.000 0.865 20 T HN -0.138 8.061 8.240 -0.049 0.011 0.435 21 A N 1.645 124.456 122.820 -0.015 0.000 1.908 21 A HA -0.396 3.921 4.320 -0.006 0.000 0.218 21 A C 1.774 179.354 177.584 -0.008 0.000 1.181 21 A CA 3.318 55.350 52.037 -0.008 0.000 0.627 21 A CB -0.830 18.168 19.000 -0.005 0.000 0.818 21 A HN -0.077 7.995 8.150 -0.019 0.067 0.445 22 E N -1.794 118.400 120.200 -0.010 0.000 2.268 22 E HA -0.279 4.244 4.350 -0.002 -0.174 0.195 22 E C 2.918 179.514 176.600 -0.007 0.000 0.995 22 E CA 2.202 58.599 56.400 -0.006 0.000 0.836 22 E CB -0.240 29.456 29.700 -0.006 0.000 0.763 22 E HN 0.052 8.402 8.360 -0.016 0.000 0.491 23 M N -0.518 119.076 119.600 -0.010 0.000 2.254 23 M HA -0.253 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 3.132 58.426 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 -3.556 117.664 121.223 -0.006 0.000 2.162 24 L HA -0.176 4.161 4.340 -0.004 0.000 0.205 24 L C 1.196 178.064 176.870 -0.003 0.000 1.086 24 L CA 1.935 56.772 54.840 -0.004 0.000 0.778 24 L CB 0.443 42.500 42.059 -0.004 0.000 0.928 24 L HN -0.876 7.222 8.230 -0.007 0.128 0.446 25 L N -6.641 114.580 121.223 -0.003 0.000 2.638 25 L HA 0.176 4.515 4.340 -0.002 0.000 0.232 25 L C 0.317 177.187 176.870 -0.001 0.000 1.099 25 L CA -0.187 54.651 54.840 -0.002 0.000 0.883 25 L CB 1.316 43.374 42.059 -0.002 0.000 1.136 25 L HN -0.053 8.067 8.230 -0.004 0.108 0.492 26 G N -1.387 107.413 108.800 -0.000 0.000 2.663 26 G HA2 -0.169 3.803 3.960 0.001 0.000 0.686 26 G HA3 -0.169 3.792 3.960 0.002 0.000 0.686 26 G C -1.828 173.074 174.900 0.004 0.000 1.288 26 G CA -0.938 44.163 45.100 0.002 0.000 0.836 26 G HN -0.544 7.626 8.290 -0.002 0.120 0.584 27 E N 0.577 120.782 120.200 0.007 0.000 2.452 27 E HA -0.299 4.205 4.350 0.012 -0.147 0.261 27 E C -0.549 176.059 176.600 0.014 0.000 0.987 27 E CA 1.400 57.807 56.400 0.012 0.000 0.926 27 E CB 0.304 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 4.921 124.732 119.800 0.019 0.000 2.266 28 Q HA 0.162 4.509 4.340 0.013 0.000 0.261 28 Q C -0.319 175.697 176.000 0.027 0.000 0.985 28 Q CA -0.066 55.749 55.803 0.020 0.000 0.873 28 Q CB 1.998 30.747 28.738 0.019 0.000 1.306 28 Q HN 0.269 8.939 8.270 0.023 -0.386 0.447 29 E N 2.064 122.275 120.200 0.019 0.000 2.222 29 E HA 0.154 4.520 4.350 0.027 0.000 0.267 29 E C -0.438 176.171 176.600 0.014 0.000 0.963 29 E CA -0.719 55.692 56.400 0.019 0.000 0.837 29 E CB 2.165 31.873 29.700 0.013 0.000 1.183 29 E HN 0.325 8.693 8.360 0.013 0.000 0.403 30 N N -0.986 117.722 118.700 0.013 0.000 2.740 30 N HA -0.349 4.390 4.740 -0.001 0.000 0.248 30 N C -2.163 173.344 175.510 -0.005 0.000 1.062 30 N CA 0.917 53.966 53.050 -0.001 0.000 0.704 30 N CB -0.360 38.121 38.487 -0.011 0.000 0.968 30 N HN 0.490 8.880 8.380 0.017 0.000 0.547 31 V N -2.991 116.937 119.914 0.023 0.000 2.638 31 V HA 0.679 5.012 4.120 0.004 -0.211 0.306 31 V C -0.788 175.363 176.094 0.095 0.000 1.052 31 V CA -1.703 60.623 62.300 0.043 0.000 0.885 31 V CB 3.720 35.581 31.823 0.063 0.000 0.999 31 V HN -0.325 7.888 8.190 0.038 0.000 0.424 32 G N 5.230 114.084 108.800 0.091 0.000 2.630 32 G HA2 0.492 4.511 3.960 0.098 0.000 0.296 32 G HA3 0.492 4.458 3.960 0.010 0.000 0.296 32 G C -3.037 172.004 174.900 0.234 0.000 1.285 32 G CA -1.376 43.780 45.100 0.094 0.000 0.958 32 G HN 0.702 9.020 8.290 0.046 0.000 0.479 33 W N -3.582 117.763 121.300 0.074 0.000 3.146 33 W HA 0.991 5.935 4.660 0.139 -0.200 0.319 33 W C -2.345 174.215 176.519 0.068 0.000 1.258 33 W CA -2.008 55.394 57.345 0.095 0.000 1.189 33 W CB 2.694 32.198 29.460 0.072 0.000 1.412 33 W HN -0.042 7.870 8.180 -0.447 0.000 0.567 34 I N -5.472 115.255 120.570 0.261 0.000 2.969 34 I HA 0.466 4.491 4.170 -0.242 0.000 0.307 34 I C -2.358 173.882 176.117 0.205 0.000 1.149 34 I CA -2.474 58.822 61.300 -0.006 0.000 1.008 34 I CB 3.340 41.143 38.000 -0.328 0.000 1.232 34 I HN 0.110 8.573 8.210 0.421 0.000 0.435 35 D N -0.389 120.075 120.400 0.106 0.000 2.340 35 D HA 0.419 5.136 4.640 0.047 -0.049 0.243 35 D C -1.755 174.525 176.300 -0.033 0.000 0.988 35 D CA -1.459 52.562 54.000 0.035 0.000 0.959 35 D CB 2.426 43.248 40.800 0.036 0.000 1.226 35 D HN -0.106 8.263 8.370 -0.002 0.000 0.509 36 F N 0.472 120.214 119.950 -0.347 0.000 2.539 36 F HA 0.587 5.149 4.527 -0.237 -0.177 0.328 36 F C -2.472 173.099 175.800 -0.382 0.000 1.148 36 F CA -2.311 55.509 58.000 -0.301 0.000 0.940 36 F CB 2.755 41.594 39.000 -0.269 0.000 1.194 36 F HN -0.090 8.029 8.300 -0.303 0.000 0.438 37 V N 7.988 127.813 119.914 -0.148 0.000 2.630 37 V HA 0.401 4.159 4.120 -0.604 0.000 0.305 37 V C -2.131 173.802 176.094 -0.269 0.000 1.046 37 V CA -3.518 58.587 62.300 -0.326 0.000 0.934 37 V CB 1.734 33.558 31.823 0.002 0.000 1.003 37 V HN 0.700 9.454 8.190 0.292 -0.389 0.451 38 P HA -0.198 4.136 4.420 -0.143 0.000 0.265 38 P C 0.180 177.515 177.300 0.060 0.000 1.193 38 P CA 1.601 64.636 63.100 -0.108 0.000 0.765 38 P CB 0.200 31.862 31.700 -0.064 0.000 0.823 39 G N 2.999 111.880 108.800 0.135 0.000 2.284 39 G HA2 -0.271 3.748 3.960 0.097 0.000 0.216 39 G HA3 -0.271 3.746 3.960 0.093 0.000 0.216 39 G C -0.557 174.431 174.900 0.147 0.000 1.009 39 G CA -0.364 44.808 45.100 0.119 0.000 0.625 39 G HN 0.217 8.613 8.290 0.178 0.000 0.501 40 E N 1.133 121.484 120.200 0.253 0.000 2.349 40 E HA -0.077 4.322 4.350 0.082 0.000 0.262 40 E C -1.610 175.027 176.600 0.060 0.000 1.088 40 E CA 0.132 56.633 56.400 0.167 0.000 0.899 40 E CB 1.402 31.225 29.700 0.206 0.000 1.044 40 E HN -0.197 8.300 8.360 0.360 0.079 0.420 41 N N -0.105 118.547 118.700 -0.080 0.000 2.701 41 N HA 0.220 4.863 4.740 -0.161 0.000 0.290 41 N C 0.312 175.681 175.510 -0.236 0.000 1.338 41 N CA -1.242 51.722 53.050 -0.143 0.000 0.799 41 N CB 3.155 41.604 38.487 -0.064 0.000 1.491 41 N HN -0.479 7.860 8.380 -0.069 0.000 0.540 42 A N 0.626 123.323 122.820 -0.206 0.000 1.940 42 A HA -0.278 3.880 4.320 -0.271 0.000 0.219 42 A C 1.696 179.190 177.584 -0.150 0.000 1.176 42 A CA 3.237 55.154 52.037 -0.200 0.000 0.631 42 A CB -0.705 18.208 19.000 -0.146 0.000 0.814 42 A HN 0.700 8.754 8.150 -0.159 0.000 0.446 43 E N -3.523 116.609 120.200 -0.113 0.000 2.110 43 E HA -0.346 3.955 4.350 -0.081 0.000 0.193 43 E C 2.263 178.809 176.600 -0.090 0.000 0.988 43 E CA 3.109 59.457 56.400 -0.086 0.000 0.804 43 E CB -0.732 28.930 29.700 -0.063 0.000 0.745 43 E HN 0.437 8.719 8.360 -0.104 0.016 0.458 44 T N 2.870 117.362 114.554 -0.104 0.000 2.708 44 T HA -0.264 4.040 4.350 -0.077 0.000 0.266 44 T C 1.921 176.533 174.700 -0.147 0.000 1.037 44 T CA 3.788 65.826 62.100 -0.102 0.000 1.146 44 T CB -0.621 68.195 68.868 -0.088 0.000 0.865 44 T HN -0.753 7.406 8.240 -0.111 0.015 0.435 45 L N 0.720 121.817 121.223 -0.209 0.000 2.083 45 L HA -0.364 3.763 4.340 -0.354 0.000 0.209 45 L C 2.244 178.996 176.870 -0.197 0.000 1.083 45 L CA 3.249 57.913 54.840 -0.294 0.000 0.752 45 L CB -0.767 41.085 42.059 -0.345 0.000 0.899 45 L HN -0.476 7.555 8.230 -0.224 0.064 0.433 46 I N -0.445 120.079 120.570 -0.077 0.000 2.208 46 I HA -0.621 3.626 4.170 0.128 0.000 0.245 46 I C 1.815 177.934 176.117 0.004 0.000 1.097 46 I CA 4.572 65.878 61.300 0.010 0.000 1.363 46 I CB -0.490 37.489 38.000 -0.035 0.000 1.051 46 I HN 0.336 8.402 8.210 -0.103 0.081 0.413 47 E N -0.876 119.296 120.200 -0.048 0.000 2.077 47 E HA -0.343 3.996 4.350 -0.019 0.000 0.193 47 E C 2.684 179.250 176.600 -0.057 0.000 0.989 47 E CA 2.831 59.206 56.400 -0.042 0.000 0.800 47 E CB -0.905 28.763 29.700 -0.052 0.000 0.746 47 E HN -0.493 7.825 8.360 -0.069 0.000 0.452 48 K N -0.122 120.199 120.400 -0.131 0.000 2.057 48 K HA -0.321 3.912 4.320 -0.145 0.000 0.207 48 K C 2.680 179.197 176.600 -0.138 0.000 1.049 48 K CA 3.519 59.692 56.287 -0.191 0.000 0.931 48 K CB -0.026 32.284 32.500 -0.316 0.000 0.714 48 K HN -0.333 7.746 8.250 -0.158 0.076 0.440 49 Y N -0.741 119.546 120.300 -0.021 0.000 2.145 49 Y HA -0.409 4.193 4.550 0.086 0.000 0.286 49 Y C 2.356 178.296 175.900 0.066 0.000 1.145 49 Y CA 2.760 60.895 58.100 0.059 0.000 1.148 49 Y CB -0.622 37.875 38.460 0.062 0.000 0.981 49 Y HN 0.258 8.437 8.280 -0.169 0.000 0.507 50 N N -0.839 117.974 118.700 0.189 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 3.079 56.199 53.050 0.117 0.000 0.852 50 N CB -0.633 37.891 38.487 0.061 0.000 1.003 50 N HN 0.109 8.582 8.380 0.155 0.000 0.424 51 A N -0.406 122.430 122.820 0.025 0.000 1.933 51 A HA -0.210 4.107 4.320 -0.005 0.000 0.218 51 A C 2.811 180.386 177.584 -0.014 0.000 1.175 51 A CA 2.936 54.967 52.037 -0.010 0.000 0.628 51 A CB -0.706 18.266 19.000 -0.047 0.000 0.814 51 A HN 0.121 8.280 8.150 0.015 0.000 0.444 52 Q N -1.131 118.668 119.800 -0.001 0.000 2.083 52 Q HA -0.251 4.048 4.340 -0.068 0.000 0.198 52 Q C 2.844 178.856 176.000 0.022 0.000 0.969 52 Q CA 2.555 58.349 55.803 -0.016 0.000 0.838 52 Q CB -0.230 28.511 28.738 0.006 0.000 0.900 52 Q HN -0.518 7.662 8.270 0.024 0.104 0.436 53 L N -0.428 120.841 121.223 0.077 0.000 2.079 53 L HA -0.350 4.013 4.340 0.038 0.000 0.210 53 L C 2.258 179.157 176.870 0.047 0.000 1.081 53 L CA 2.705 57.590 54.840 0.074 0.000 0.752 53 L CB -0.600 41.550 42.059 0.153 0.000 0.896 53 L HN 0.384 8.689 8.230 0.125 0.000 0.433 54 A N -1.839 121.004 122.820 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 0.011 0.000 1.165 54 A CA 2.653 54.704 52.037 0.023 0.000 0.645 54 A CB -0.537 18.471 19.000 0.013 0.000 0.807 54 A HN 0.097 8.260 8.150 0.043 0.013 0.453 55 K N -4.817 115.586 120.400 0.004 0.000 2.374 55 K HA 0.019 4.339 4.320 0.000 0.000 0.196 55 K C -0.413 176.186 176.600 -0.001 0.000 1.023 55 K CA 0.047 56.333 56.287 -0.002 0.000 1.103 55 K CB 0.532 33.024 32.500 -0.013 0.000 0.848 55 K HN -0.473 7.627 8.250 0.003 0.152 0.528 56 L N -1.296 119.927 121.223 -0.000 0.000 2.334 56 L HA 0.103 4.438 4.340 -0.008 0.000 0.270 56 L C -0.931 175.938 176.870 -0.002 0.000 1.018 56 L CA -1.240 53.595 54.840 -0.008 0.000 0.811 56 L CB 2.045 44.086 42.059 -0.030 0.000 1.271 56 L HN -0.367 7.670 8.230 0.006 0.196 0.443 57 D N 1.367 121.763 120.400 -0.007 0.000 2.365 57 D HA 0.072 4.718 4.640 0.010 0.000 0.237 57 D C 0.046 176.342 176.300 -0.006 0.000 1.190 57 D CA -0.576 53.425 54.000 0.001 0.000 0.867 57 D CB 0.345 41.146 40.800 0.001 0.000 1.050 57 D HN 0.132 8.836 8.370 -0.013 -0.342 0.491 58 T N 3.158 117.720 114.554 0.014 0.000 3.176 58 T HA 0.250 4.576 4.350 -0.040 0.000 0.263 58 T C 0.553 175.287 174.700 0.056 0.000 1.021 58 T CA -1.058 61.054 62.100 0.020 0.000 0.905 58 T CB 0.270 69.194 68.868 0.093 0.000 1.057 58 T HN -0.006 8.251 8.240 0.028 0.000 0.558 59 T N 2.306 116.885 114.554 0.042 0.000 2.833 59 T HA -0.284 4.103 4.350 0.062 0.000 0.269 59 T C 1.396 176.137 174.700 0.067 0.000 1.054 59 T CA 3.067 65.198 62.100 0.052 0.000 1.135 59 T CB -0.140 68.750 68.868 0.036 0.000 0.869 59 T HN 0.028 8.577 8.240 0.028 -0.292 0.466 60 K N -1.402 119.027 120.400 0.047 0.000 2.393 60 K HA 0.046 4.418 4.320 0.087 0.000 0.193 60 K C -0.501 176.105 176.600 0.011 0.000 1.026 60 K CA -0.166 56.151 56.287 0.051 0.000 1.064 60 K CB 0.578 33.097 32.500 0.031 0.000 0.833 60 K HN 0.175 8.442 8.250 0.028 0.000 0.521 61 G N -3.862 104.920 108.800 -0.030 0.000 2.347 61 G HA2 -0.141 3.759 3.960 -0.181 0.000 0.477 61 G HA3 -0.141 3.603 3.960 -0.381 -0.013 0.477 61 G C -2.964 171.752 174.900 -0.307 0.000 1.349 61 G CA -0.438 44.529 45.100 -0.222 0.000 1.000 61 G HN -0.865 7.257 8.290 -0.003 0.167 0.605 62 V N -1.120 118.419 119.914 -0.625 0.000 2.686 62 V HA 0.592 4.651 4.120 -0.427 -0.195 0.306 62 V C -2.249 173.666 176.094 -0.299 0.000 1.065 62 V CA -0.797 61.112 62.300 -0.652 0.000 0.894 62 V CB 4.019 35.106 31.823 -1.226 0.000 1.004 62 V HN 0.566 8.260 8.190 -0.827 0.000 0.424 63 L N 6.887 127.962 121.223 -0.246 0.000 2.316 63 L HA 0.587 5.111 4.340 0.071 -0.142 0.280 63 L C -2.263 174.430 176.870 -0.295 0.000 1.006 63 L CA -1.452 53.319 54.840 -0.114 0.000 0.836 63 L CB 2.635 44.635 42.059 -0.098 0.000 1.221 63 L HN 0.633 8.669 8.230 -0.322 0.000 0.418 64 F N 7.018 126.913 119.950 -0.091 0.000 2.411 64 F HA 0.431 5.080 4.527 -0.118 -0.193 0.355 64 F C -0.822 174.951 175.800 -0.046 0.000 1.117 64 F CA -0.707 57.218 58.000 -0.126 0.000 1.139 64 F CB 1.187 40.031 39.000 -0.261 0.000 1.120 64 F HN 0.883 9.334 8.300 0.250 0.000 0.493 65 L N 4.629 125.926 121.223 0.123 0.000 2.280 65 L HA 0.731 5.337 4.340 0.134 -0.186 0.287 65 L C -0.826 176.147 176.870 0.171 0.000 1.023 65 L CA -1.107 53.809 54.840 0.126 0.000 0.819 65 L CB 0.639 42.745 42.059 0.079 0.000 1.212 65 L HN 0.809 9.091 8.230 0.087 0.000 0.420 66 V N -2.013 118.017 119.914 0.194 0.000 3.019 66 V HA 1.035 5.498 4.120 0.207 -0.219 0.317 66 V C 0.451 176.669 176.094 0.206 0.000 1.094 66 V CA -3.763 58.665 62.300 0.212 0.000 1.000 66 V CB 3.822 35.787 31.823 0.237 0.000 1.060 66 V HN 0.720 9.031 8.190 0.202 0.000 0.443 67 D N -0.448 120.078 120.400 0.209 0.000 2.084 67 D HA -0.234 4.508 4.640 0.170 0.000 0.194 67 D C -0.442 175.978 176.300 0.201 0.000 0.990 67 D CA 2.828 56.952 54.000 0.207 0.000 0.826 67 D CB 0.138 41.091 40.800 0.255 0.000 0.971 67 D HN -0.036 8.456 8.370 0.204 0.000 0.453 68 T N -6.351 108.343 114.554 0.233 0.000 2.900 68 T HA 0.155 4.598 4.350 0.156 0.000 0.303 68 T C -0.690 174.065 174.700 0.092 0.000 1.142 68 T CA -1.500 60.705 62.100 0.176 0.000 1.007 68 T CB 1.943 70.908 68.868 0.161 0.000 1.156 68 T HN -0.645 7.767 8.240 0.287 0.000 0.490 69 W N 6.008 127.177 121.300 -0.219 0.000 2.251 69 W HA -0.186 3.712 4.660 -1.270 0.000 0.327 69 W C 0.540 176.772 176.519 -0.478 0.000 1.361 69 W CA 2.332 59.289 57.345 -0.648 0.000 1.234 69 W CB 0.346 29.514 29.460 -0.487 0.000 1.212 69 W HN 0.318 8.610 8.180 0.187 0.000 0.557 70 G N 5.963 114.174 108.800 -0.982 0.000 2.205 70 G HA2 -0.469 3.352 3.960 -0.233 0.000 0.261 70 G HA3 -0.469 3.490 3.960 -0.002 0.000 0.261 70 G C -0.728 174.204 174.900 0.054 0.000 0.980 70 G CA 0.033 44.997 45.100 -0.225 0.000 0.632 70 G HN 0.386 7.198 8.290 -2.463 0.000 0.533 71 G N -1.510 107.381 108.800 0.152 0.000 2.616 71 G HA2 0.145 4.289 3.960 0.306 0.000 0.268 71 G HA3 0.145 4.443 3.960 0.564 0.000 0.268 71 G C 0.018 175.037 174.900 0.198 0.000 1.213 71 G CA -1.166 44.131 45.100 0.329 0.000 0.926 71 G HN -0.788 7.507 8.290 0.107 0.059 0.523 72 S N 0.905 116.684 115.700 0.131 0.000 2.359 72 S HA -0.233 4.176 4.470 -0.102 0.000 0.224 72 S C -0.085 174.397 174.600 -0.197 0.000 1.035 72 S CA 6.583 64.692 58.200 -0.153 0.000 1.018 72 S CB -1.745 61.144 63.200 -0.518 0.000 0.876 72 S HN 0.252 8.780 8.310 0.364 0.000 0.448 73 P HA -0.264 4.130 4.420 -0.044 0.000 0.216 73 P C 1.072 178.378 177.300 0.009 0.000 1.153 73 P CA 2.610 65.665 63.100 -0.074 0.000 0.858 73 P CB -0.390 31.259 31.700 -0.086 0.000 0.789 74 F N -1.394 118.483 119.950 -0.121 0.000 2.113 74 F HA -0.370 4.046 4.527 -0.185 0.000 0.297 74 F C 1.027 176.678 175.800 -0.247 0.000 1.103 74 F CA 3.571 61.456 58.000 -0.193 0.000 1.248 74 F CB 0.069 38.928 39.000 -0.235 0.000 0.999 74 F HN -0.207 8.185 8.300 0.163 0.006 0.475 75 N N -0.336 118.333 118.700 -0.052 0.000 2.120 75 N HA -0.470 4.160 4.740 -0.183 0.000 0.188 75 N C 2.226 177.587 175.510 -0.249 0.000 1.024 75 N CA 4.199 57.162 53.050 -0.144 0.000 0.852 75 N CB -0.224 38.240 38.487 -0.038 0.000 1.003 75 N HN 0.365 8.697 8.380 0.100 0.108 0.424 76 A N -0.844 121.854 122.820 -0.204 0.000 1.898 76 A HA -0.168 4.050 4.320 -0.169 0.000 0.216 76 A C 1.706 179.098 177.584 -0.320 0.000 1.181 76 A CA 2.907 54.838 52.037 -0.177 0.000 0.620 76 A CB -0.713 18.256 19.000 -0.053 0.000 0.819 76 A HN 0.209 8.262 8.150 -0.161 0.000 0.442 77 A N -2.020 120.495 122.820 -0.508 0.000 1.933 77 A HA -0.303 3.272 4.320 -1.242 0.000 0.218 77 A C 2.168 179.285 177.584 -0.777 0.000 1.175 77 A CA 2.873 54.339 52.037 -0.952 0.000 0.628 77 A CB -0.910 17.475 19.000 -1.024 0.000 0.814 77 A HN -0.347 7.573 8.150 -0.384 0.000 0.444 78 S N -1.362 113.905 115.700 -0.722 0.000 2.383 78 S HA -0.364 3.757 4.470 -0.583 0.000 0.229 78 S C 2.242 176.626 174.600 -0.361 0.000 1.030 78 S CA 4.077 61.923 58.200 -0.590 0.000 1.002 78 S CB -0.383 62.431 63.200 -0.643 0.000 0.829 78 S HN -0.054 7.781 8.310 -0.774 0.010 0.467 79 R N -0.966 119.346 120.500 -0.313 0.000 2.148 79 R HA -0.222 4.011 4.340 -0.177 0.000 0.227 79 R C 1.933 178.107 176.300 -0.209 0.000 1.103 79 R CA 2.583 58.555 56.100 -0.214 0.000 0.983 79 R CB -0.107 30.091 30.300 -0.171 0.000 0.874 79 R HN -0.696 7.266 8.270 -0.343 0.102 0.451 80 I N -2.231 118.173 120.570 -0.277 0.000 2.333 80 I HA -0.261 3.804 4.170 -0.175 0.000 0.246 80 I C 1.658 177.663 176.117 -0.186 0.000 1.106 80 I CA 2.705 63.864 61.300 -0.234 0.000 1.411 80 I CB 0.743 38.552 38.000 -0.319 0.000 1.082 80 I HN -0.745 7.117 8.210 -0.369 0.127 0.420 81 V N -3.052 116.751 119.914 -0.185 0.000 3.129 81 V HA -0.198 3.940 4.120 0.029 0.000 0.259 81 V C 1.799 177.847 176.094 -0.077 0.000 1.116 81 V CA 3.277 65.555 62.300 -0.038 0.000 1.127 81 V CB -0.483 31.367 31.823 0.045 0.000 0.742 81 V HN -0.398 7.609 8.190 -0.305 0.000 0.474 82 V N 1.115 120.959 119.914 -0.116 0.000 2.251 82 V HA -0.437 3.641 4.120 -0.070 0.000 0.259 82 V C 0.824 176.874 176.094 -0.073 0.000 1.078 82 V CA 2.936 65.183 62.300 -0.089 0.000 1.072 82 V CB -0.858 30.907 31.823 -0.097 0.000 0.681 82 V HN -0.501 7.559 8.190 -0.154 0.038 0.454 83 D N -2.615 117.723 120.400 -0.103 0.000 2.804 83 D HA 0.061 4.659 4.640 -0.069 0.000 0.308 83 D C -1.272 174.944 176.300 -0.141 0.000 1.371 83 D CA -0.744 53.198 54.000 -0.096 0.000 0.823 83 D CB -0.451 40.297 40.800 -0.086 0.000 1.126 83 D HN 0.131 8.424 8.370 -0.129 0.000 0.467 84 K N 0.854 121.152 120.400 -0.171 0.000 2.244 84 K HA 0.240 4.390 4.320 -0.282 0.000 0.260 84 K C -0.771 175.735 176.600 -0.156 0.000 0.951 84 K CA -1.059 55.061 56.287 -0.279 0.000 0.826 84 K CB 1.975 34.106 32.500 -0.615 0.000 1.108 84 K HN -0.244 7.862 8.250 -0.128 0.067 0.433 85 E N 3.886 123.975 120.200 -0.185 0.000 2.354 85 E HA -0.055 4.223 4.350 -0.120 0.000 0.269 85 E C -0.208 176.319 176.600 -0.123 0.000 1.036 85 E CA 0.418 56.697 56.400 -0.202 0.000 0.876 85 E CB 0.894 30.375 29.700 -0.365 0.000 1.009 85 E HN 0.488 8.710 8.360 -0.231 0.000 0.416 86 H N -2.673 116.226 119.070 -0.285 0.000 2.862 86 H HA -0.308 3.197 4.556 -1.750 0.000 0.290 86 H C -1.885 172.930 175.328 -0.855 0.000 1.211 86 H CA 0.418 55.857 56.048 -1.016 0.000 1.140 86 H CB -1.274 28.030 29.762 -0.764 0.000 1.341 86 H HN 0.413 8.685 8.280 -0.014 0.000 0.392 87 Y N -3.121 117.004 120.300 -0.291 0.000 2.391 87 Y HA 0.901 5.783 4.550 0.114 -0.264 0.341 87 Y C -0.615 175.441 175.900 0.260 0.000 0.965 87 Y CA -1.697 56.433 58.100 0.051 0.000 1.067 87 Y CB 2.411 40.897 38.460 0.044 0.000 1.199 87 Y HN -0.789 7.554 8.280 0.139 0.020 0.450 88 E N 2.783 123.263 120.200 0.467 0.000 2.390 88 E HA 0.339 4.853 4.350 0.274 0.000 0.277 88 E C -2.562 174.190 176.600 0.254 0.000 0.939 88 E CA -1.996 54.612 56.400 0.347 0.000 0.769 88 E CB 4.384 34.299 29.700 0.359 0.000 1.251 88 E HN 0.585 9.204 8.360 0.431 0.000 0.450 89 V N 2.960 122.956 119.914 0.136 0.000 2.487 89 V HA 0.626 5.031 4.120 0.152 -0.194 0.298 89 V C -0.465 175.735 176.094 0.176 0.000 1.028 89 V CA -1.756 60.590 62.300 0.077 0.000 0.860 89 V CB 1.411 33.086 31.823 -0.246 0.000 0.991 89 V HN 0.324 8.590 8.190 0.127 0.000 0.427 90 I N 7.712 128.399 120.570 0.195 0.000 2.410 90 I HA 0.221 4.560 4.170 0.282 0.000 0.286 90 I C -1.566 174.705 176.117 0.256 0.000 1.009 90 I CA -1.142 60.293 61.300 0.224 0.000 1.111 90 I CB 2.877 40.957 38.000 0.133 0.000 1.262 90 I HN 0.952 9.266 8.210 0.173 0.000 0.443 91 A N 6.996 130.014 122.820 0.329 0.000 2.287 91 A HA 0.211 4.859 4.320 0.280 -0.160 0.273 91 A C 0.650 178.349 177.584 0.193 0.000 1.091 91 A CA -0.624 51.583 52.037 0.284 0.000 0.817 91 A CB 0.972 20.151 19.000 0.299 0.000 1.069 91 A HN 0.417 8.803 8.150 0.394 0.000 0.492 92 G N 0.150 109.047 108.800 0.161 0.000 2.137 92 G HA2 -0.325 3.804 3.960 0.109 0.000 0.237 92 G HA3 -0.325 3.696 3.960 0.103 0.000 0.237 92 G C 0.087 175.046 174.900 0.098 0.000 1.002 92 G CA -0.065 45.104 45.100 0.116 0.000 0.702 92 G HN -0.216 8.066 8.290 0.175 0.114 0.515 93 V N 0.678 120.658 119.914 0.110 0.000 2.681 93 V HA -0.245 3.921 4.120 0.077 0.000 0.306 93 V C -1.196 174.939 176.094 0.069 0.000 1.077 93 V CA 1.591 63.944 62.300 0.088 0.000 1.224 93 V CB 0.669 32.552 31.823 0.099 0.000 0.879 93 V HN -0.524 7.747 8.190 0.134 0.000 0.494 94 N N 6.694 125.425 118.700 0.051 0.000 2.647 94 N HA 0.104 4.869 4.740 0.042 0.000 0.266 94 N C 0.122 175.649 175.510 0.028 0.000 1.373 94 N CA -1.650 51.423 53.050 0.039 0.000 0.807 94 N CB 2.020 40.527 38.487 0.034 0.000 1.513 94 N HN -0.421 7.987 8.380 0.047 0.000 0.505 95 I N -0.234 120.349 120.570 0.021 0.000 2.226 95 I HA -0.112 4.066 4.170 0.014 0.000 0.245 95 I C -0.109 176.014 176.117 0.010 0.000 1.100 95 I CA 3.755 65.063 61.300 0.013 0.000 1.374 95 I CB -3.123 34.883 38.000 0.009 0.000 1.057 95 I HN 0.516 8.739 8.210 0.022 0.000 0.413 96 P HA -0.238 4.184 4.420 0.003 0.000 0.215 96 P C 1.617 178.919 177.300 0.005 0.000 1.153 96 P CA 3.014 66.118 63.100 0.006 0.000 0.853 96 P CB -0.448 31.256 31.700 0.006 0.000 0.788 97 M N -1.325 118.281 119.600 0.010 0.000 2.086 97 M HA -0.319 4.161 4.480 0.001 0.000 0.261 97 M C 2.292 178.593 176.300 0.002 0.000 1.067 97 M CA 3.635 58.940 55.300 0.007 0.000 1.116 97 M CB 0.062 32.673 32.600 0.019 0.000 1.348 97 M HN 0.057 8.716 8.290 0.015 -0.360 0.407 98 L N -0.548 120.680 121.223 0.008 0.000 2.017 98 L HA -0.331 4.011 4.340 0.003 0.000 0.208 98 L C 1.921 178.790 176.870 -0.002 0.000 1.073 98 L CA 3.388 58.231 54.840 0.005 0.000 0.745 98 L CB -0.579 41.487 42.059 0.012 0.000 0.894 98 L HN -0.154 8.085 8.230 0.014 0.000 0.432 99 V N -0.467 119.446 119.914 -0.001 0.000 2.295 99 V HA -0.559 3.558 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 4.956 67.254 62.300 -0.004 0.000 1.024 99 V CB -0.566 31.256 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 -0.836 119.358 120.200 -0.009 0.000 2.077 100 E HA -0.312 4.030 4.350 -0.013 0.000 0.193 100 E C 2.681 179.268 176.600 -0.021 0.000 0.989 100 E CA 3.649 60.041 56.400 -0.014 0.000 0.800 100 E CB -0.145 29.547 29.700 -0.013 0.000 0.746 100 E HN -0.166 8.190 8.360 -0.007 0.000 0.452 101 T N 2.550 117.089 114.554 -0.024 0.000 2.737 101 T HA -0.327 3.995 4.350 -0.046 0.000 0.265 101 T C 1.948 176.628 174.700 -0.033 0.000 1.038 101 T CA 5.249 67.327 62.100 -0.037 0.000 1.144 101 T CB -0.064 68.781 68.868 -0.040 0.000 0.866 101 T HN -0.202 8.027 8.240 -0.019 0.000 0.434 102 L N 0.153 121.362 121.223 -0.023 0.000 2.083 102 L HA -0.379 3.948 4.340 -0.022 0.000 0.209 102 L C 1.726 178.586 176.870 -0.016 0.000 1.083 102 L CA 3.080 57.909 54.840 -0.018 0.000 0.752 102 L CB -0.429 41.624 42.059 -0.010 0.000 0.899 102 L HN -0.069 8.150 8.230 -0.018 0.000 0.433 103 M N -1.075 118.515 119.600 -0.015 0.000 2.099 103 M HA -0.427 4.047 4.480 -0.011 0.000 0.262 103 M C 2.218 178.509 176.300 -0.017 0.000 1.067 103 M CA 3.341 58.633 55.300 -0.013 0.000 1.124 103 M CB 0.173 32.766 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 -1.496 121.311 122.820 -0.022 0.000 1.969 104 A HA -0.184 4.234 4.320 -0.021 -0.110 0.218 104 A C 2.037 179.605 177.584 -0.028 0.000 1.169 104 A CA 2.403 54.424 52.037 -0.026 0.000 0.635 104 A CB -0.696 18.284 19.000 -0.035 0.000 0.810 104 A HN -0.004 8.131 8.150 -0.024 0.000 0.445 105 R N -2.567 117.915 120.500 -0.030 0.000 2.139 105 R HA -0.320 3.999 4.340 -0.035 0.000 0.243 105 R C 1.564 177.853 176.300 -0.018 0.000 1.145 105 R CA 3.183 59.266 56.100 -0.029 0.000 0.976 105 R CB -0.284 29.998 30.300 -0.030 0.000 0.866 105 R HN -0.330 7.903 8.270 -0.032 0.019 0.449 106 D N -2.158 118.233 120.400 -0.015 0.000 2.312 106 D HA -0.071 4.564 4.640 -0.008 0.000 0.211 106 D C 0.722 177.017 176.300 -0.008 0.000 0.964 106 D CA 2.110 56.105 54.000 -0.009 0.000 0.877 106 D CB 0.010 40.806 40.800 -0.007 0.000 0.924 106 D HN -0.577 7.759 8.370 -0.016 0.024 0.515 107 D N -2.895 117.499 120.400 -0.011 0.000 2.336 107 D HA -0.065 4.571 4.640 -0.006 0.000 0.228 107 D C -0.439 175.856 176.300 -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 7.624 8.370 -0.014 0.155 0.509 108 D N -0.710 119.685 120.400 -0.009 0.000 2.735 108 D HA -0.317 4.319 4.640 -0.007 0.000 0.235 108 D C -1.971 174.324 176.300 -0.009 0.000 1.175 108 D CA 0.408 54.404 54.000 -0.006 0.000 0.683 108 D CB -0.367 40.433 40.800 -0.000 0.000 1.008 108 D HN -0.603 7.627 8.370 -0.009 0.135 0.416 109 P HA 0.101 4.510 4.420 -0.017 0.000 0.274 109 P C -0.661 176.626 177.300 -0.021 0.000 1.256 109 P CA -0.487 62.599 63.100 -0.024 0.000 0.795 109 P CB 1.158 32.833 31.700 -0.041 0.000 1.038 110 S N -0.777 114.911 115.700 -0.020 0.000 2.614 110 S HA 0.014 4.479 4.470 -0.008 0.000 0.265 110 S C 1.051 175.635 174.600 -0.027 0.000 1.303 110 S CA -0.718 57.475 58.200 -0.012 0.000 1.000 110 S CB 2.117 65.320 63.200 0.005 0.000 0.935 110 S HN -0.277 8.276 8.310 -0.020 -0.255 0.551 111 F N 2.921 122.739 119.950 -0.220 0.000 2.069 111 F HA -0.401 4.012 4.527 -0.191 0.000 0.298 111 F C 1.241 176.975 175.800 -0.111 0.000 1.113 111 F CA 5.017 62.877 58.000 -0.234 0.000 1.214 111 F CB 0.401 39.109 39.000 -0.488 0.000 0.978 111 F HN 0.571 8.863 8.300 -0.012 0.000 0.474 112 D N -2.064 118.334 120.400 -0.003 0.000 2.149 112 D HA -0.352 4.253 4.640 -0.058 0.000 0.198 112 D C 2.600 178.838 176.300 -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 40.060 40.800 0.058 0.000 0.948 112 D HN 0.185 8.618 8.370 0.105 0.000 0.460 113 E N 0.341 120.490 120.200 -0.084 0.000 2.051 113 E HA -0.325 3.992 4.350 -0.056 0.000 0.192 113 E C 2.544 179.069 176.600 -0.124 0.000 0.991 113 E CA 2.672 59.025 56.400 -0.078 0.000 0.799 113 E CB 0.014 29.683 29.700 -0.052 0.000 0.748 113 E HN -0.670 7.641 8.360 -0.059 0.015 0.449 114 L N 0.054 121.163 121.223 -0.190 0.000 2.017 114 L HA -0.341 3.912 4.340 -0.146 0.000 0.208 114 L C 1.500 178.216 176.870 -0.257 0.000 1.073 114 L CA 3.196 57.905 54.840 -0.219 0.000 0.745 114 L CB -0.247 41.655 42.059 -0.262 0.000 0.894 114 L HN -0.124 7.986 8.230 -0.200 0.000 0.432 115 V N -0.709 118.976 119.914 -0.383 0.000 2.287 115 V HA -0.579 3.373 4.120 -0.280 0.000 0.248 115 V C 1.769 177.780 176.094 -0.137 0.000 1.053 115 V CA 3.666 65.789 62.300 -0.295 0.000 1.027 115 V CB -1.222 30.398 31.823 -0.338 0.000 0.646 115 V HN -0.009 7.871 8.190 -0.516 0.000 0.447 116 A N -0.772 121.983 122.820 -0.109 0.000 1.908 116 A HA -0.284 4.015 4.320 -0.035 0.000 0.218 116 A C 2.164 179.719 177.584 -0.048 0.000 1.181 116 A CA 3.178 55.182 52.037 -0.055 0.000 0.627 116 A CB -0.742 18.233 19.000 -0.041 0.000 0.818 116 A HN -0.406 7.664 8.150 -0.133 0.000 0.445 117 L N -0.504 120.682 121.223 -0.062 0.000 2.046 117 L HA -0.287 4.032 4.340 -0.035 0.000 0.208 117 L C 1.648 178.493 176.870 -0.042 0.000 1.077 117 L CA 2.768 57.579 54.840 -0.048 0.000 0.747 117 L CB -0.351 41.675 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 -0.619 122.167 122.820 -0.057 0.000 1.877 118 A HA -0.226 4.076 4.320 -0.031 0.000 0.216 118 A C 2.378 179.955 177.584 -0.011 0.000 1.186 118 A CA 2.953 54.968 52.037 -0.037 0.000 0.620 118 A CB -0.667 18.302 19.000 -0.052 0.000 0.822 118 A HN 0.215 8.315 8.150 -0.084 0.000 0.443 119 V N -1.136 118.773 119.914 -0.008 0.000 2.307 119 V HA -0.480 3.656 4.120 0.026 0.000 0.245 119 V C 1.833 177.931 176.094 0.005 0.000 1.045 119 V CA 3.643 65.950 62.300 0.012 0.000 1.024 119 V CB -1.126 30.708 31.823 0.017 0.000 0.651 119 V HN -0.469 7.707 8.190 -0.023 0.000 0.449 120 E N -0.322 119.876 120.200 -0.004 0.000 2.051 120 E HA -0.343 4.006 4.350 -0.002 0.000 0.192 120 E C 2.222 178.820 176.600 -0.003 0.000 0.991 120 E CA 3.664 60.061 56.400 -0.005 0.000 0.799 120 E CB 0.029 29.724 29.700 -0.009 0.000 0.748 120 E HN -0.119 8.234 8.360 -0.011 0.000 0.449 121 T N -2.203 112.347 114.554 -0.006 0.000 2.904 121 T HA -0.196 4.151 4.350 -0.004 0.000 0.267 121 T C 2.379 177.080 174.700 0.003 0.000 1.059 121 T CA 3.512 65.610 62.100 -0.004 0.000 1.137 121 T CB -0.518 68.346 68.868 -0.008 0.000 0.879 121 T HN 0.100 8.334 8.240 -0.010 0.000 0.467 122 G N 1.520 110.324 108.800 0.007 0.000 2.421 122 G HA2 -0.279 3.837 3.960 0.016 0.000 0.216 122 G HA3 -0.279 3.695 3.960 0.023 0.000 0.216 122 G C 0.759 175.668 174.900 0.015 0.000 1.171 122 G CA 1.524 46.633 45.100 0.016 0.000 0.775 122 G HN -0.299 7.977 8.290 0.005 0.017 0.543 123 R N -0.083 120.424 120.500 0.011 0.000 2.073 123 R HA -0.208 4.138 4.340 0.010 0.000 0.229 123 R C 3.012 179.314 176.300 0.004 0.000 1.120 123 R CA 3.155 59.260 56.100 0.008 0.000 0.967 123 R CB 0.040 30.343 30.300 0.005 0.000 0.862 123 R HN -0.479 7.798 8.270 0.011 0.000 0.436 124 E N -1.667 118.534 120.200 0.002 0.000 2.274 124 E HA -0.144 4.206 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 1.899 58.300 56.400 0.001 0.000 0.840 124 E CB -0.453 29.247 29.700 -0.001 0.000 0.772 124 E HN -0.053 8.308 8.360 0.002 0.000 0.491 125 G N -1.780 107.022 108.800 0.004 0.000 2.534 125 G HA2 -0.118 3.844 3.960 0.003 0.000 0.217 125 G HA3 -0.118 3.846 3.960 0.007 0.000 0.217 125 G C -0.335 174.568 174.900 0.006 0.000 1.128 125 G CA 0.460 45.563 45.100 0.005 0.000 0.784 125 G HN -0.363 7.789 8.290 0.005 0.141 0.542 126 V N 2.490 122.408 119.914 0.006 0.000 2.389 126 V HA -0.049 4.076 4.120 0.007 0.000 0.264 126 V C -1.000 175.096 176.094 0.003 0.000 1.049 126 V CA -0.120 62.183 62.300 0.006 0.000 0.932 126 V CB -0.761 31.066 31.823 0.007 0.000 1.011 126 V HN -0.794 7.243 8.190 0.006 0.156 0.475 127 K N 5.928 126.329 120.400 0.003 0.000 2.557 127 K HA 0.203 4.523 4.320 0.000 0.000 0.257 127 K C -1.536 175.065 176.600 0.001 0.000 0.933 127 K CA -0.510 55.778 56.287 0.001 0.000 0.820 127 K CB 2.996 35.496 32.500 0.001 0.000 1.330 127 K HN 0.015 8.267 8.250 0.004 0.000 0.432 128 A N 3.299 126.119 122.820 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 -0.385 51.652 52.037 0.000 0.000 0.819 128 A CB 0.695 19.695 19.000 -0.000 0.000 1.094 128 A HN 0.289 8.439 8.150 -0.000 0.000 0.492 129 L N 1.714 122.937 121.223 0.000 0.000 1.988 129 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 129 L C 0.374 177.244 176.870 -0.001 0.000 1.071 129 L CA 1.388 56.228 54.840 -0.000 0.000 0.744 129 L CB -0.022 42.037 42.059 -0.000 0.000 0.893 129 L HN 0.371 8.601 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