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 1hba_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 4.120 4.120 0.000 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 2.585 123.826 121.223 0.030 0.000 2.360 2 L HA 0.486 4.819 4.340 -0.011 0.000 0.276 2 L C 0.851 177.737 176.870 0.026 0.000 1.121 2 L CA 0.241 55.107 54.840 0.043 0.000 0.845 2 L CB 1.395 43.499 42.059 0.075 0.000 1.143 2 L HN 0.995 9.225 8.230 0.000 0.000 0.452 3 S N 3.284 118.995 115.700 0.019 0.000 2.669 3 S HA 0.380 4.844 4.470 -0.011 0.000 0.270 3 S C -1.888 172.717 174.600 0.008 0.000 1.225 3 S CA -1.286 56.920 58.200 0.010 0.000 0.991 3 S CB 1.432 64.636 63.200 0.006 0.000 0.987 3 S HN 0.365 8.675 8.310 0.000 0.000 0.552 4 P HA -0.089 4.331 4.420 0.000 0.000 0.216 4 P C 1.593 178.892 177.300 -0.003 0.000 1.153 4 P CA 2.088 65.188 63.100 0.001 0.000 0.858 4 P CB -0.283 31.417 31.700 -0.000 0.000 0.789 5 A N -0.122 122.696 122.820 -0.003 0.000 1.877 5 A HA -0.239 4.075 4.320 -0.011 0.000 0.216 5 A C 2.064 179.644 177.584 -0.007 0.000 1.186 5 A CA 2.117 54.151 52.037 -0.006 0.000 0.620 5 A CB -1.455 17.541 19.000 -0.006 0.000 0.822 5 A HN 0.106 8.256 8.150 0.000 0.000 0.443 6 D N -0.137 120.262 120.400 -0.001 0.000 2.104 6 D HA -0.149 4.485 4.640 -0.011 0.000 0.194 6 D C 1.931 178.221 176.300 -0.016 0.000 0.994 6 D CA 1.593 55.595 54.000 0.003 0.000 0.830 6 D CB -0.294 40.522 40.800 0.026 0.000 0.959 6 D HN 0.515 8.885 8.370 0.000 0.000 0.452 7 K N 0.080 120.472 120.400 -0.013 0.000 2.063 7 K HA -0.083 4.231 4.320 -0.011 0.000 0.208 7 K C 2.215 178.788 176.600 -0.046 0.000 1.048 7 K CA 1.314 57.581 56.287 -0.034 0.000 0.928 7 K CB -0.193 32.298 32.500 -0.015 0.000 0.713 7 K HN 0.048 8.298 8.250 0.000 0.000 0.442 8 T N 1.037 115.575 114.554 -0.027 0.000 2.746 8 T HA -0.114 4.229 4.350 -0.011 0.000 0.267 8 T C 1.470 176.156 174.700 -0.023 0.000 1.039 8 T CA 1.585 63.672 62.100 -0.022 0.000 1.142 8 T CB -0.370 68.490 68.868 -0.013 0.000 0.866 8 T HN 0.342 8.582 8.240 0.000 0.000 0.444 9 N N 0.473 119.158 118.700 -0.025 0.000 2.120 9 N HA -0.073 4.661 4.740 -0.011 0.000 0.188 9 N C 1.854 177.349 175.510 -0.025 0.000 1.024 9 N CA 0.841 53.879 53.050 -0.019 0.000 0.852 9 N CB -0.209 38.268 38.487 -0.016 0.000 1.003 9 N HN 0.110 8.490 8.380 0.000 0.000 0.424 10 V N 1.869 121.736 119.914 -0.078 0.000 2.358 10 V HA -0.191 3.923 4.120 -0.011 0.000 0.246 10 V C 2.083 178.117 176.094 -0.100 0.000 1.047 10 V CA 1.524 63.721 62.300 -0.171 0.000 1.035 10 V CB -0.346 31.216 31.823 -0.435 0.000 0.658 10 V HN 0.284 8.474 8.190 0.000 0.000 0.452 11 K N 0.283 120.637 120.400 -0.078 0.000 2.097 11 K HA -0.085 4.229 4.320 -0.011 0.000 0.205 11 K C 2.298 178.924 176.600 0.043 0.000 1.050 11 K CA 1.429 57.709 56.287 -0.012 0.000 0.938 11 K CB -0.380 32.106 32.500 -0.024 0.000 0.718 11 K HN 0.471 8.721 8.250 0.000 0.000 0.442 12 A N 1.852 124.686 122.820 0.022 0.000 1.855 12 A HA -0.082 4.232 4.320 -0.011 0.000 0.215 12 A C 2.454 180.067 177.584 0.048 0.000 1.191 12 A CA 1.870 53.924 52.037 0.028 0.000 0.613 12 A CB -0.682 18.326 19.000 0.014 0.000 0.829 12 A HN 0.310 8.460 8.150 0.000 0.000 0.442 13 A N -1.762 121.099 122.820 0.069 0.000 1.898 13 A HA -0.171 4.143 4.320 -0.011 0.000 0.216 13 A C 2.142 179.790 177.584 0.106 0.000 1.181 13 A CA 1.319 53.415 52.037 0.097 0.000 0.620 13 A CB -0.864 18.218 19.000 0.136 0.000 0.819 13 A HN 0.821 8.971 8.150 0.000 0.000 0.442 14 W N 0.838 122.122 121.300 -0.026 0.000 2.402 14 W HA -0.100 4.553 4.660 -0.011 0.000 0.286 14 W C 2.054 178.569 176.519 -0.006 0.000 1.221 14 W CA 1.319 58.654 57.345 -0.017 0.000 1.257 14 W CB -0.364 29.050 29.460 -0.077 0.000 1.120 14 W HN 0.401 8.581 8.180 0.000 0.000 0.551 15 G N 0.944 109.796 108.800 0.086 0.000 2.440 15 G HA2 -0.281 3.673 3.960 -0.011 0.000 0.218 15 G HA3 -0.281 3.673 3.960 -0.011 0.000 0.218 15 G C 1.608 176.477 174.900 -0.051 0.000 1.154 15 G CA 0.776 45.890 45.100 0.024 0.000 0.767 15 G HN 0.043 8.333 8.290 0.000 0.000 0.552 16 K N 0.297 120.665 120.400 -0.053 0.000 2.155 16 K HA 0.070 4.384 4.320 -0.011 0.000 0.203 16 K C 2.623 179.153 176.600 -0.117 0.000 1.052 16 K CA 0.387 56.638 56.287 -0.061 0.000 0.948 16 K CB -0.680 31.806 32.500 -0.023 0.000 0.728 16 K HN 0.276 8.526 8.250 0.000 0.000 0.448 17 V N 0.723 120.502 119.914 -0.226 0.000 2.287 17 V HA -0.233 3.881 4.120 -0.011 0.000 0.248 17 V C 1.858 177.753 176.094 -0.332 0.000 1.053 17 V CA 1.954 64.051 62.300 -0.338 0.000 1.027 17 V CB -1.181 30.172 31.823 -0.784 0.000 0.646 17 V HN 0.607 8.797 8.190 0.000 0.000 0.447 18 G N 0.073 108.684 108.800 -0.315 0.000 2.651 18 G HA2 -0.371 3.583 3.960 -0.011 0.000 0.315 18 G HA3 -0.371 3.583 3.960 -0.011 0.000 0.315 18 G C 1.055 175.838 174.900 -0.195 0.000 1.258 18 G CA 0.735 45.729 45.100 -0.176 0.000 1.002 18 G HN 1.288 9.578 8.290 0.000 0.000 0.551 19 A N -0.701 122.036 122.820 -0.139 0.000 2.239 19 A HA 0.248 4.561 4.320 -0.011 0.000 0.209 19 A C 1.668 179.013 177.584 -0.397 0.000 1.171 19 A CA 1.716 53.625 52.037 -0.213 0.000 0.768 19 A CB -0.452 18.428 19.000 -0.199 0.000 0.790 19 A HN 0.706 8.856 8.150 0.000 0.000 0.478 20 H N -1.328 117.447 119.070 -0.491 0.000 2.575 20 H HA 0.212 4.761 4.556 -0.011 0.000 0.267 20 H C 2.374 177.143 175.328 -0.931 0.000 0.966 20 H CA 0.559 56.119 56.048 -0.814 0.000 1.165 20 H CB 0.154 29.154 29.762 -1.269 0.000 1.433 20 H HN 0.561 8.841 8.280 0.000 0.000 0.544 21 A N 1.341 123.835 122.820 -0.544 0.000 1.894 21 A HA -0.259 4.054 4.320 -0.011 0.000 0.220 21 A C 2.726 180.218 177.584 -0.154 0.000 1.237 21 A CA 2.147 53.980 52.037 -0.341 0.000 0.660 21 A CB -1.371 17.553 19.000 -0.126 0.000 0.835 21 A HN 0.481 8.631 8.150 0.000 0.000 0.461 22 G N -0.557 108.165 108.800 -0.131 0.000 2.476 22 G HA2 -0.313 3.641 3.960 -0.011 0.000 0.218 22 G HA3 -0.313 3.641 3.960 -0.011 0.000 0.218 22 G C 1.501 176.369 174.900 -0.055 0.000 1.164 22 G CA 1.372 46.436 45.100 -0.061 0.000 0.768 22 G HN 0.820 9.110 8.290 0.000 0.000 0.560 23 E N -0.785 119.338 120.200 -0.127 0.000 2.106 23 E HA -0.165 4.179 4.350 -0.011 0.000 0.192 23 E C 2.065 178.708 176.600 0.071 0.000 0.984 23 E CA 0.849 57.218 56.400 -0.052 0.000 0.806 23 E CB -0.311 29.335 29.700 -0.089 0.000 0.750 23 E HN 0.482 8.842 8.360 0.000 0.000 0.458 24 Y N 0.467 120.693 120.300 -0.124 0.000 2.395 24 Y HA 0.162 4.706 4.550 -0.011 0.000 0.293 24 Y C 2.518 178.388 175.900 -0.052 0.000 1.123 24 Y CA 0.783 58.791 58.100 -0.153 0.000 1.227 24 Y CB -0.993 37.321 38.460 -0.244 0.000 1.012 24 Y HN 0.199 8.479 8.280 0.000 0.000 0.552 25 G N -0.332 108.545 108.800 0.130 0.000 2.394 25 G HA2 -0.136 3.818 3.960 -0.011 0.000 0.215 25 G HA3 -0.136 3.818 3.960 -0.011 0.000 0.215 25 G C 1.946 176.878 174.900 0.054 0.000 1.165 25 G CA 0.961 46.120 45.100 0.098 0.000 0.784 25 G HN 0.418 8.708 8.290 0.000 0.000 0.535 26 A N 0.715 123.567 122.820 0.054 0.000 1.898 26 A HA -0.003 4.311 4.320 -0.011 0.000 0.216 26 A C 2.138 179.744 177.584 0.037 0.000 1.181 26 A CA 1.968 54.035 52.037 0.050 0.000 0.620 26 A CB -0.451 18.577 19.000 0.047 0.000 0.819 26 A HN 0.464 8.614 8.150 0.000 0.000 0.442 27 E N -0.077 120.154 120.200 0.053 0.000 2.110 27 E HA -0.117 4.226 4.350 -0.011 0.000 0.193 27 E C 2.091 178.697 176.600 0.011 0.000 0.988 27 E CA 0.977 57.407 56.400 0.050 0.000 0.804 27 E CB -0.243 29.512 29.700 0.091 0.000 0.745 27 E HN 0.529 8.889 8.360 0.000 0.000 0.458 28 A N 1.006 123.828 122.820 0.002 0.000 1.933 28 A HA -0.138 4.175 4.320 -0.011 0.000 0.218 28 A C 2.177 179.694 177.584 -0.112 0.000 1.175 28 A CA 0.997 53.013 52.037 -0.035 0.000 0.628 28 A CB -0.548 18.449 19.000 -0.006 0.000 0.814 28 A HN 0.304 8.454 8.150 0.000 0.000 0.444 29 L N -1.105 120.031 121.223 -0.144 0.000 2.027 29 L HA -0.189 4.145 4.340 -0.011 0.000 0.206 29 L C 2.682 179.285 176.870 -0.445 0.000 1.074 29 L CA 1.859 56.467 54.840 -0.386 0.000 0.745 29 L CB -0.501 41.419 42.059 -0.231 0.000 0.898 29 L HN 0.576 8.806 8.230 0.000 0.000 0.433 30 E N 0.317 120.462 120.200 -0.092 0.000 2.085 30 E HA -0.248 4.096 4.350 -0.011 0.000 0.194 30 E C 2.335 178.950 176.600 0.026 0.000 0.994 30 E CA 1.224 57.666 56.400 0.069 0.000 0.801 30 E CB 0.102 29.857 29.700 0.093 0.000 0.743 30 E HN 0.312 8.672 8.360 0.000 0.000 0.453 31 R N -0.129 120.358 120.500 -0.021 0.000 2.096 31 R HA -0.123 4.211 4.340 -0.011 0.000 0.235 31 R C 2.510 178.806 176.300 -0.007 0.000 1.127 31 R CA 1.608 57.701 56.100 -0.011 0.000 0.968 31 R CB -0.303 29.987 30.300 -0.017 0.000 0.861 31 R HN 0.355 8.625 8.270 0.000 0.000 0.440 32 M N -0.055 119.511 119.600 -0.056 0.000 2.132 32 M HA -0.124 4.350 4.480 -0.011 0.000 0.263 32 M C 1.268 177.601 176.300 0.054 0.000 1.065 32 M CA 1.672 56.994 55.300 0.035 0.000 1.122 32 M CB 0.048 32.542 32.600 -0.177 0.000 1.365 32 M HN 0.017 8.307 8.290 0.000 0.000 0.411 33 F N 0.615 120.598 119.950 0.056 0.000 2.171 33 F HA -0.152 4.368 4.527 -0.010 0.000 0.300 33 F C 2.102 177.913 175.800 0.017 0.000 1.090 33 F CA 1.150 59.165 58.000 0.024 0.000 1.293 33 F CB -0.963 38.014 39.000 -0.038 0.000 1.013 33 F HN 0.135 8.435 8.300 0.000 0.000 0.486 34 L N -1.147 120.168 121.223 0.153 0.000 2.068 34 L HA -0.131 4.203 4.340 -0.011 0.000 0.204 34 L C 2.307 179.141 176.870 -0.060 0.000 1.076 34 L CA 1.351 56.221 54.840 0.050 0.000 0.753 34 L CB -0.751 41.326 42.059 0.031 0.000 0.910 34 L HN 0.049 8.279 8.230 0.000 0.000 0.439 35 S N -0.701 114.887 115.700 -0.187 0.000 2.446 35 S HA 0.043 4.507 4.470 -0.011 0.000 0.225 35 S C 0.281 174.443 174.600 -0.730 0.000 1.016 35 S CA 0.601 58.478 58.200 -0.537 0.000 0.943 35 S CB 0.019 62.740 63.200 -0.799 0.000 0.786 35 S HN 0.196 8.506 8.310 0.000 0.000 0.508 36 F N 0.742 120.736 119.950 0.075 0.000 2.660 36 F HA 0.414 4.949 4.527 0.013 0.000 0.352 36 F C -2.525 173.350 175.800 0.125 0.000 1.257 36 F CA -2.397 55.652 58.000 0.082 0.000 1.200 36 F CB 1.080 40.120 39.000 0.067 0.000 1.473 36 F HN -0.095 8.205 8.300 0.000 0.000 0.561 37 P HA -0.139 4.281 4.420 0.000 0.000 0.225 37 P C 1.717 179.139 177.300 0.203 0.000 1.148 37 P CA 1.403 64.618 63.100 0.191 0.000 0.779 37 P CB -0.043 31.722 31.700 0.109 0.000 0.780 38 T N -4.426 110.256 114.554 0.214 0.000 3.035 38 T HA -0.099 4.245 4.350 -0.011 0.000 0.268 38 T C 1.622 176.474 174.700 0.254 0.000 1.109 38 T CA 1.558 63.769 62.100 0.184 0.000 1.119 38 T CB -1.545 67.417 68.868 0.156 0.000 0.900 38 T HN 0.201 8.441 8.240 0.000 0.000 0.503 39 T N -0.465 114.302 114.554 0.355 0.000 3.035 39 T HA 0.133 4.477 4.350 -0.011 0.000 0.268 39 T C 1.802 176.898 174.700 0.661 0.000 1.109 39 T CA 0.377 62.778 62.100 0.502 0.000 1.119 39 T CB -0.368 68.723 68.868 0.372 0.000 0.900 39 T HN 0.384 8.624 8.240 0.000 0.000 0.503 40 K N 1.314 121.989 120.400 0.458 0.000 2.211 40 K HA -0.075 4.239 4.320 -0.011 0.000 0.203 40 K C 2.646 179.356 176.600 0.184 0.000 1.050 40 K CA 1.623 58.057 56.287 0.245 0.000 0.945 40 K CB -0.492 32.041 32.500 0.055 0.000 0.732 40 K HN 0.677 8.927 8.250 0.000 0.000 0.451 41 T N -1.604 113.005 114.554 0.091 0.000 2.946 41 T HA -0.179 4.164 4.350 -0.011 0.000 0.271 41 T C 1.478 176.040 174.700 -0.229 0.000 1.104 41 T CA 1.072 63.102 62.100 -0.118 0.000 1.114 41 T CB -0.328 68.397 68.868 -0.239 0.000 0.867 41 T HN 0.197 8.437 8.240 0.000 0.000 0.513 42 Y N -0.132 120.199 120.300 0.052 0.000 2.500 42 Y HA 0.423 4.963 4.550 -0.017 0.000 0.270 42 Y C 0.469 176.108 175.900 -0.435 0.000 1.134 42 Y CA -0.825 57.144 58.100 -0.218 0.000 1.293 42 Y CB 0.236 38.474 38.460 -0.369 0.000 1.063 42 Y HN 0.248 8.528 8.280 0.000 0.000 0.534 43 F N 0.560 120.532 119.950 0.036 0.000 2.679 43 F HA 0.354 4.871 4.527 -0.016 0.000 0.354 43 F C -1.824 173.924 175.800 -0.087 0.000 1.423 43 F CA -2.383 55.498 58.000 -0.199 0.000 1.141 43 F CB 0.554 39.163 39.000 -0.651 0.000 1.168 43 F HN -0.121 8.179 8.300 0.000 0.000 0.530 44 P HA -0.179 4.241 4.420 0.000 0.000 0.223 44 P C 1.097 178.526 177.300 0.215 0.000 1.151 44 P CA 1.577 64.780 63.100 0.172 0.000 0.787 44 P CB -0.093 31.681 31.700 0.125 0.000 0.788 45 H N -3.011 116.163 119.070 0.174 0.000 2.539 45 H HA 0.225 4.774 4.556 -0.012 0.000 0.269 45 H C 0.124 175.585 175.328 0.221 0.000 0.980 45 H CA -0.591 55.559 56.048 0.170 0.000 1.152 45 H CB -0.813 29.040 29.762 0.152 0.000 1.407 45 H HN 0.016 8.296 8.280 0.000 0.000 0.564 46 F N 2.024 121.771 119.950 -0.339 0.000 2.399 46 F HA 0.228 4.752 4.527 -0.005 0.000 0.328 46 F C 0.374 176.081 175.800 -0.155 0.000 1.084 46 F CA -1.270 56.575 58.000 -0.259 0.000 1.053 46 F CB 1.342 40.169 39.000 -0.288 0.000 1.209 46 F HN -0.026 8.274 8.300 0.000 0.000 0.502 47 D N 2.754 123.163 120.400 0.015 0.000 2.365 47 D HA 0.209 4.843 4.640 -0.011 0.000 0.237 47 D C 0.144 176.450 176.300 0.010 0.000 1.190 47 D CA 0.147 54.143 54.000 -0.006 0.000 0.867 47 D CB 0.356 41.136 40.800 -0.034 0.000 1.050 47 D HN 0.452 8.822 8.370 0.000 0.000 0.491 48 L N 2.846 124.042 121.223 -0.045 0.000 2.685 48 L HA 0.131 4.464 4.340 -0.011 0.000 0.233 48 L C 0.837 177.691 176.870 -0.026 0.000 1.173 48 L CA -0.347 54.425 54.840 -0.113 0.000 0.961 48 L CB -0.587 41.269 42.059 -0.339 0.000 1.217 48 L HN 0.339 8.569 8.230 0.000 0.000 0.478 49 S N -1.848 113.857 115.700 0.008 0.000 2.576 49 S HA 0.024 4.487 4.470 -0.011 0.000 0.276 49 S C 0.072 174.718 174.600 0.076 0.000 1.339 49 S CA -0.478 57.750 58.200 0.047 0.000 1.039 49 S CB 0.525 63.749 63.200 0.040 0.000 0.902 49 S HN 0.379 8.689 8.310 0.000 0.000 0.516 50 H N 1.463 120.549 119.070 0.027 0.000 3.187 50 H HA 0.352 4.902 4.556 -0.011 0.000 0.286 50 H C 1.526 176.874 175.328 0.033 0.000 0.944 50 H CA 1.571 57.641 56.048 0.036 0.000 1.429 50 H CB -0.612 29.167 29.762 0.028 0.000 1.483 50 H HN 1.249 9.529 8.280 0.000 0.000 0.555 51 G N 3.372 111.985 108.800 -0.311 0.000 2.132 51 G HA2 -0.303 3.650 3.960 -0.011 0.000 0.228 51 G HA3 -0.303 3.650 3.960 -0.011 0.000 0.228 51 G C 0.366 175.229 174.900 -0.063 0.000 1.000 51 G CA 0.246 45.225 45.100 -0.202 0.000 0.693 51 G HN 0.884 9.174 8.290 0.000 0.000 0.515 52 S N -0.161 115.522 115.700 -0.029 0.000 2.558 52 S HA 0.531 4.994 4.470 -0.011 0.000 0.288 52 S C 1.857 176.459 174.600 0.004 0.000 1.318 52 S CA 0.775 58.976 58.200 0.002 0.000 1.056 52 S CB 0.965 64.184 63.200 0.032 0.000 0.853 52 S HN 1.662 9.972 8.310 0.000 0.000 0.505 53 A N 4.155 126.968 122.820 -0.011 0.000 1.968 53 A HA -0.018 4.296 4.320 -0.011 0.000 0.217 53 A C 2.129 179.710 177.584 -0.005 0.000 1.169 53 A CA 1.136 53.167 52.037 -0.011 0.000 0.638 53 A CB -0.527 18.459 19.000 -0.024 0.000 0.812 53 A HN 0.939 9.089 8.150 0.000 0.000 0.446 54 Q N -0.467 119.304 119.800 -0.048 0.000 2.079 54 Q HA -0.097 4.237 4.340 -0.011 0.000 0.200 54 Q C 2.084 178.193 176.000 0.181 0.000 0.974 54 Q CA 1.609 57.334 55.803 -0.130 0.000 0.840 54 Q CB -0.241 28.144 28.738 -0.589 0.000 0.898 54 Q HN 0.496 8.766 8.270 0.000 0.000 0.430 55 V N 1.061 121.120 119.914 0.241 0.000 2.358 55 V HA -0.236 3.878 4.120 -0.011 0.000 0.246 55 V C 2.112 178.334 176.094 0.214 0.000 1.047 55 V CA 1.400 63.888 62.300 0.314 0.000 1.035 55 V CB -0.429 31.533 31.823 0.231 0.000 0.658 55 V HN 0.211 8.401 8.190 0.000 0.000 0.452 56 K N 0.954 121.426 120.400 0.119 0.000 2.032 56 K HA -0.119 4.195 4.320 -0.011 0.000 0.209 56 K C 2.261 178.917 176.600 0.094 0.000 1.048 56 K CA 1.733 58.063 56.287 0.072 0.000 0.927 56 K CB -1.294 31.223 32.500 0.029 0.000 0.712 56 K HN 0.519 8.769 8.250 0.000 0.000 0.441 57 G N -0.256 108.612 108.800 0.113 0.000 2.422 57 G HA2 -0.285 3.669 3.960 -0.011 0.000 0.218 57 G HA3 -0.285 3.669 3.960 -0.011 0.000 0.218 57 G C 1.597 176.618 174.900 0.201 0.000 1.146 57 G CA 1.140 46.314 45.100 0.124 0.000 0.769 57 G HN 0.411 8.701 8.290 0.000 0.000 0.547 58 H N 0.542 119.742 119.070 0.216 0.000 2.395 58 H HA 0.080 4.628 4.556 -0.013 0.000 0.299 58 H C 2.692 178.128 175.328 0.180 0.000 1.070 58 H CA 1.566 57.781 56.048 0.279 0.000 1.356 58 H CB -0.452 29.589 29.762 0.466 0.000 1.401 58 H HN 0.219 8.499 8.280 0.000 0.000 0.524 59 G N 0.756 109.618 108.800 0.103 0.000 2.440 59 G HA2 -0.312 3.642 3.960 -0.011 0.000 0.218 59 G HA3 -0.312 3.642 3.960 -0.011 0.000 0.218 59 G C 1.746 176.651 174.900 0.008 0.000 1.154 59 G CA 0.788 45.906 45.100 0.030 0.000 0.767 59 G HN 0.355 8.645 8.290 0.000 0.000 0.552 60 K N 0.679 121.094 120.400 0.024 0.000 2.009 60 K HA -0.127 4.187 4.320 -0.011 0.000 0.210 60 K C 2.575 179.189 176.600 0.023 0.000 1.049 60 K CA 1.491 57.793 56.287 0.025 0.000 0.929 60 K CB -0.243 32.274 32.500 0.028 0.000 0.714 60 K HN 0.243 8.493 8.250 0.000 0.000 0.440 61 K N 0.268 120.667 120.400 -0.001 0.000 2.063 61 K HA -0.127 4.187 4.320 -0.011 0.000 0.208 61 K C 2.115 178.694 176.600 -0.034 0.000 1.048 61 K CA 1.499 57.781 56.287 -0.008 0.000 0.928 61 K CB -0.184 32.319 32.500 0.005 0.000 0.713 61 K HN 0.018 8.268 8.250 0.000 0.000 0.442 62 V N 1.452 121.296 119.914 -0.117 0.000 2.358 62 V HA -0.221 3.893 4.120 -0.011 0.000 0.246 62 V C 2.431 178.557 176.094 0.053 0.000 1.047 62 V CA 1.935 64.202 62.300 -0.055 0.000 1.035 62 V CB -0.664 31.100 31.823 -0.098 0.000 0.658 62 V HN 0.348 8.538 8.190 0.000 0.000 0.452 63 A N -0.067 122.813 122.820 0.100 0.000 1.902 63 A HA -0.247 4.067 4.320 -0.011 0.000 0.217 63 A C 1.983 179.705 177.584 0.230 0.000 1.181 63 A CA 2.023 54.202 52.037 0.236 0.000 0.623 63 A CB -0.616 18.506 19.000 0.204 0.000 0.818 63 A HN 0.521 8.671 8.150 0.000 0.000 0.443 64 D N 0.050 120.532 120.400 0.136 0.000 2.144 64 D HA -0.044 4.590 4.640 -0.011 0.000 0.199 64 D C 2.198 178.555 176.300 0.095 0.000 0.984 64 D CA 1.515 55.587 54.000 0.119 0.000 0.834 64 D CB -0.384 40.466 40.800 0.084 0.000 0.955 64 D HN 0.425 8.795 8.370 0.000 0.000 0.465 65 A N 0.348 123.209 122.820 0.068 0.000 1.930 65 A HA -0.073 4.240 4.320 -0.011 0.000 0.217 65 A C 2.347 179.926 177.584 -0.008 0.000 1.175 65 A CA 0.736 52.797 52.037 0.040 0.000 0.627 65 A CB -0.615 18.410 19.000 0.041 0.000 0.815 65 A HN 0.200 8.350 8.150 0.000 0.000 0.443 66 L N -0.909 120.288 121.223 -0.044 0.000 2.093 66 L HA -0.125 4.208 4.340 -0.011 0.000 0.208 66 L C 2.708 179.354 176.870 -0.373 0.000 1.085 66 L CA 1.644 56.347 54.840 -0.228 0.000 0.755 66 L CB -0.793 41.065 42.059 -0.336 0.000 0.904 66 L HN 0.316 8.546 8.230 0.000 0.000 0.435 67 T N -0.652 113.805 114.554 -0.161 0.000 2.833 67 T HA -0.189 4.154 4.350 -0.011 0.000 0.269 67 T C 1.660 176.352 174.700 -0.013 0.000 1.054 67 T CA 1.670 63.760 62.100 -0.018 0.000 1.135 67 T CB -0.271 68.799 68.868 0.336 0.000 0.869 67 T HN 0.273 8.513 8.240 0.000 0.000 0.466 68 N N 1.028 119.748 118.700 0.033 0.000 2.270 68 N HA 0.061 4.795 4.740 -0.011 0.000 0.181 68 N C 1.839 177.423 175.510 0.124 0.000 1.016 68 N CA 1.097 54.211 53.050 0.106 0.000 0.870 68 N CB -0.301 38.260 38.487 0.122 0.000 0.979 68 N HN 0.335 8.715 8.380 0.000 0.000 0.431 69 A N -0.288 122.565 122.820 0.056 0.000 1.968 69 A HA 0.010 4.324 4.320 -0.011 0.000 0.217 69 A C 2.231 179.894 177.584 0.131 0.000 1.169 69 A CA 1.109 53.208 52.037 0.103 0.000 0.638 69 A CB -0.554 18.470 19.000 0.040 0.000 0.812 69 A HN 0.160 8.310 8.150 0.000 0.000 0.446 70 V N -0.140 119.771 119.914 -0.005 0.000 2.358 70 V HA -0.203 3.911 4.120 -0.011 0.000 0.246 70 V C 2.989 179.026 176.094 -0.095 0.000 1.047 70 V CA 1.755 63.970 62.300 -0.141 0.000 1.035 70 V CB -1.195 30.412 31.823 -0.359 0.000 0.658 70 V HN 0.568 8.758 8.190 0.000 0.000 0.452 71 A N -1.314 121.442 122.820 -0.107 0.000 2.019 71 A HA -0.174 4.140 4.320 -0.011 0.000 0.219 71 A C 1.614 178.923 177.584 -0.459 0.000 1.164 71 A CA 1.366 53.251 52.037 -0.253 0.000 0.644 71 A CB -0.456 18.380 19.000 -0.273 0.000 0.805 71 A HN 0.710 8.860 8.150 0.000 0.000 0.449 72 H N -1.533 117.545 119.070 0.014 0.000 2.505 72 H HA 0.195 4.745 4.556 -0.011 0.000 0.260 72 H C 1.167 176.511 175.328 0.027 0.000 1.168 72 H CA -0.006 56.053 56.048 0.018 0.000 0.945 72 H CB 0.240 30.011 29.762 0.016 0.000 1.800 72 H HN 0.197 8.477 8.280 0.000 0.000 0.586 73 V N 0.610 120.569 119.914 0.076 0.000 2.794 73 V HA -0.201 3.913 4.120 -0.011 0.000 0.260 73 V C 1.125 177.265 176.094 0.077 0.000 1.103 73 V CA 2.015 64.367 62.300 0.087 0.000 1.125 73 V CB 0.013 31.856 31.823 0.033 0.000 0.702 73 V HN 0.450 8.640 8.190 0.000 0.000 0.494 74 D N -0.965 119.478 120.400 0.071 0.000 2.369 74 D HA 0.096 4.729 4.640 -0.011 0.000 0.211 74 D C 0.270 176.606 176.300 0.059 0.000 1.077 74 D CA 0.360 54.394 54.000 0.055 0.000 0.842 74 D CB 0.596 41.421 40.800 0.041 0.000 0.947 74 D HN 0.503 8.873 8.370 0.000 0.000 0.509 75 D N -0.005 120.443 120.400 0.080 0.000 3.118 75 D HA 0.146 4.780 4.640 -0.011 0.000 0.352 75 D C 1.415 177.740 176.300 0.042 0.000 1.498 75 D CA -0.069 53.963 54.000 0.053 0.000 0.759 75 D CB 0.168 41.001 40.800 0.056 0.000 1.251 75 D HN -0.184 8.186 8.370 0.000 0.000 0.504 76 M N 0.055 119.682 119.600 0.044 0.000 2.108 76 M HA -0.035 4.438 4.480 -0.011 0.000 0.261 76 M C -0.826 175.465 176.300 -0.015 0.000 1.066 76 M CA 1.773 57.086 55.300 0.022 0.000 1.107 76 M CB -1.017 31.587 32.600 0.007 0.000 1.356 76 M HN 0.111 8.401 8.290 0.000 0.000 0.406 77 P HA -0.116 4.304 4.420 0.000 0.000 0.216 77 P C 0.732 178.017 177.300 -0.026 0.000 1.150 77 P CA 1.238 64.320 63.100 -0.029 0.000 0.837 77 P CB -0.203 31.481 31.700 -0.026 0.000 0.786 78 N N -0.715 117.969 118.700 -0.028 0.000 2.290 78 N HA 0.002 4.735 4.740 -0.011 0.000 0.179 78 N C 1.725 177.196 175.510 -0.065 0.000 1.016 78 N CA 1.143 54.169 53.050 -0.039 0.000 0.871 78 N CB -0.665 37.797 38.487 -0.041 0.000 0.987 78 N HN 0.036 8.416 8.380 0.000 0.000 0.431 79 A N 0.982 123.752 122.820 -0.083 0.000 2.019 79 A HA 0.007 4.321 4.320 -0.011 0.000 0.219 79 A C 1.952 179.503 177.584 -0.054 0.000 1.164 79 A CA 0.934 52.894 52.037 -0.129 0.000 0.644 79 A CB -0.330 18.598 19.000 -0.120 0.000 0.805 79 A HN 0.205 8.355 8.150 0.000 0.000 0.449 80 L N -1.474 119.732 121.223 -0.028 0.000 2.766 80 L HA 0.119 4.452 4.340 -0.011 0.000 0.242 80 L C 2.195 179.069 176.870 0.007 0.000 1.136 80 L CA 0.195 55.030 54.840 -0.008 0.000 0.933 80 L CB 0.091 42.133 42.059 -0.028 0.000 1.241 80 L HN 0.327 8.557 8.230 0.000 0.000 0.522 81 S N 1.017 116.718 115.700 0.002 0.000 2.378 81 S HA -0.328 4.135 4.470 -0.011 0.000 0.229 81 S C 2.213 176.843 174.600 0.049 0.000 1.052 81 S CA 2.078 60.290 58.200 0.019 0.000 1.084 81 S CB 0.017 63.222 63.200 0.009 0.000 0.950 81 S HN 0.565 8.875 8.310 0.000 0.000 0.440 82 A N 0.540 123.388 122.820 0.047 0.000 1.908 82 A HA -0.075 4.238 4.320 -0.011 0.000 0.218 82 A C 2.095 179.742 177.584 0.105 0.000 1.181 82 A CA 1.655 53.731 52.037 0.065 0.000 0.627 82 A CB -0.734 18.296 19.000 0.050 0.000 0.818 82 A HN 0.498 8.648 8.150 0.000 0.000 0.445 83 L N -0.368 120.926 121.223 0.118 0.000 2.156 83 L HA -0.038 4.295 4.340 -0.011 0.000 0.208 83 L C 2.679 179.722 176.870 0.287 0.000 1.095 83 L CA 2.196 57.160 54.840 0.208 0.000 0.770 83 L CB -0.590 41.566 42.059 0.161 0.000 0.914 83 L HN 0.400 8.630 8.230 0.000 0.000 0.439 84 S N -1.221 114.574 115.700 0.159 0.000 2.402 84 S HA -0.152 4.312 4.470 -0.011 0.000 0.229 84 S C 1.679 176.371 174.600 0.152 0.000 1.021 84 S CA 1.269 59.546 58.200 0.129 0.000 0.974 84 S CB -0.258 62.970 63.200 0.047 0.000 0.800 84 S HN 0.500 8.810 8.310 0.000 0.000 0.484 85 D N 1.063 121.558 120.400 0.158 0.000 2.103 85 D HA -0.040 4.594 4.640 -0.011 0.000 0.199 85 D C 1.946 178.375 176.300 0.216 0.000 0.978 85 D CA 0.849 54.986 54.000 0.230 0.000 0.829 85 D CB -0.532 40.389 40.800 0.203 0.000 0.981 85 D HN 0.356 8.726 8.370 0.000 0.000 0.464 86 L N 0.727 122.041 121.223 0.152 0.000 2.012 86 L HA -0.207 4.126 4.340 -0.011 0.000 0.210 86 L C 2.106 178.961 176.870 -0.026 0.000 1.073 86 L CA 1.960 56.835 54.840 0.058 0.000 0.748 86 L CB -0.567 41.509 42.059 0.030 0.000 0.891 86 L HN 0.052 8.282 8.230 0.000 0.000 0.431 87 H N -0.999 118.115 119.070 0.072 0.000 2.357 87 H HA -0.004 4.546 4.556 -0.011 0.000 0.301 87 H C 2.133 177.394 175.328 -0.113 0.000 1.082 87 H CA 1.523 57.633 56.048 0.103 0.000 1.342 87 H CB -0.290 29.642 29.762 0.283 0.000 1.389 87 H HN 0.512 8.792 8.280 0.000 0.000 0.511 88 A N -0.015 122.717 122.820 -0.147 0.000 1.897 88 A HA -0.148 4.166 4.320 -0.011 0.000 0.215 88 A C 1.621 178.781 177.584 -0.708 0.000 1.181 88 A CA 1.685 53.334 52.037 -0.647 0.000 0.620 88 A CB -0.430 18.249 19.000 -0.535 0.000 0.821 88 A HN 0.519 8.669 8.150 0.000 0.000 0.443 89 H N -1.838 117.144 119.070 -0.146 0.000 2.486 89 H HA 0.178 4.730 4.556 -0.007 0.000 0.287 89 H C 2.002 177.267 175.328 -0.105 0.000 1.010 89 H CA 1.343 57.324 56.048 -0.111 0.000 1.324 89 H CB 0.367 30.093 29.762 -0.061 0.000 1.446 89 H HN 0.461 8.741 8.280 0.000 0.000 0.537 90 K N 0.518 120.906 120.400 -0.019 0.000 2.309 90 K HA 0.103 4.416 4.320 -0.011 0.000 0.210 90 K C 1.650 178.203 176.600 -0.078 0.000 1.114 90 K CA 0.185 56.447 56.287 -0.041 0.000 0.912 90 K CB 0.300 32.782 32.500 -0.030 0.000 1.198 90 K HN 0.103 8.353 8.250 0.000 0.000 0.471 91 L N 0.990 122.144 121.223 -0.114 0.000 2.056 91 L HA 0.031 4.365 4.340 -0.011 0.000 0.207 91 L C 0.739 177.592 176.870 -0.028 0.000 1.078 91 L CA 0.843 55.624 54.840 -0.099 0.000 0.749 91 L CB -0.430 41.506 42.059 -0.206 0.000 0.901 91 L HN 0.266 8.496 8.230 0.000 0.000 0.433 92 R N -0.225 120.219 120.500 -0.093 0.000 3.322 92 R HA -0.146 4.188 4.340 -0.011 0.000 0.253 92 R C -0.536 175.846 176.300 0.136 0.000 0.987 92 R CA -0.166 55.852 56.100 -0.136 0.000 0.666 92 R CB -1.850 28.371 30.300 -0.132 0.000 1.072 92 R HN 0.096 8.366 8.270 0.000 0.000 0.447 93 V N 1.109 121.154 119.914 0.219 0.000 2.585 93 V HA -0.038 4.076 4.120 -0.011 0.000 0.296 93 V C 1.188 177.500 176.094 0.364 0.000 1.035 93 V CA 0.080 62.418 62.300 0.064 0.000 1.084 93 V CB 1.029 32.719 31.823 -0.221 0.000 0.953 93 V HN 0.214 8.404 8.190 0.000 0.000 0.483 94 D N 6.568 127.130 120.400 0.271 0.000 2.425 94 D HA 0.065 4.699 4.640 -0.011 0.000 0.247 94 D C -1.524 174.913 176.300 0.229 0.000 1.147 94 D CA -1.339 52.827 54.000 0.277 0.000 0.879 94 D CB 1.923 42.878 40.800 0.258 0.000 1.179 94 D HN 0.256 8.626 8.370 0.000 0.000 0.456 95 P HA -0.199 4.221 4.420 0.000 0.000 0.217 95 P C 1.547 178.927 177.300 0.134 0.000 1.148 95 P CA 1.128 64.261 63.100 0.054 0.000 0.834 95 P CB 0.028 31.639 31.700 -0.148 0.000 0.783 96 V N -2.520 117.443 119.914 0.082 0.000 2.594 96 V HA -0.254 3.860 4.120 -0.011 0.000 0.253 96 V C 1.570 177.675 176.094 0.018 0.000 1.069 96 V CA 2.168 64.490 62.300 0.037 0.000 1.082 96 V CB -1.936 29.898 31.823 0.018 0.000 0.680 96 V HN 0.041 8.231 8.190 0.000 0.000 0.469 97 N N 0.366 119.084 118.700 0.030 0.000 2.381 97 N HA 0.015 4.749 4.740 -0.011 0.000 0.182 97 N C 1.405 176.807 175.510 -0.180 0.000 1.025 97 N CA 1.549 54.539 53.050 -0.101 0.000 0.888 97 N CB -0.445 37.946 38.487 -0.160 0.000 0.965 97 N HN 0.555 8.935 8.380 0.000 0.000 0.438 98 F N 1.383 121.259 119.950 -0.124 0.000 2.186 98 F HA -0.114 4.395 4.527 -0.029 0.000 0.299 98 F C 2.243 177.974 175.800 -0.116 0.000 1.090 98 F CA 0.999 58.922 58.000 -0.127 0.000 1.307 98 F CB -0.262 38.644 39.000 -0.157 0.000 1.019 98 F HN 0.066 8.366 8.300 0.000 0.000 0.489 99 K N 0.768 121.196 120.400 0.046 0.000 2.211 99 K HA -0.103 4.211 4.320 -0.011 0.000 0.203 99 K C 1.596 178.138 176.600 -0.096 0.000 1.050 99 K CA 1.570 57.846 56.287 -0.020 0.000 0.945 99 K CB -0.710 31.769 32.500 -0.035 0.000 0.732 99 K HN 0.305 8.555 8.250 0.000 0.000 0.451 100 L N 0.137 121.231 121.223 -0.216 0.000 2.109 100 L HA -0.031 4.303 4.340 -0.011 0.000 0.207 100 L C 2.394 179.162 176.870 -0.170 0.000 1.086 100 L CA 0.410 54.989 54.840 -0.435 0.000 0.760 100 L CB -0.489 41.165 42.059 -0.675 0.000 0.910 100 L HN 0.198 8.428 8.230 0.000 0.000 0.437 101 L N -0.524 120.624 121.223 -0.124 0.000 2.044 101 L HA -0.112 4.222 4.340 -0.011 0.000 0.205 101 L C 2.618 179.482 176.870 -0.010 0.000 1.075 101 L CA 1.669 56.462 54.840 -0.079 0.000 0.747 101 L CB -0.518 41.460 42.059 -0.135 0.000 0.903 101 L HN 0.056 8.286 8.230 0.000 0.000 0.435 102 S N -1.026 114.681 115.700 0.012 0.000 2.372 102 S HA -0.342 4.122 4.470 -0.011 0.000 0.227 102 S C 1.947 176.594 174.600 0.078 0.000 1.044 102 S CA 1.740 59.972 58.200 0.054 0.000 1.050 102 S CB -0.763 62.473 63.200 0.060 0.000 0.901 102 S HN 0.783 9.093 8.310 0.000 0.000 0.447 103 H N 0.558 119.637 119.070 0.015 0.000 2.290 103 H HA -0.103 4.453 4.556 -0.000 0.000 0.298 103 H C 2.094 177.461 175.328 0.065 0.000 1.087 103 H CA 2.003 58.082 56.048 0.051 0.000 1.291 103 H CB -0.745 29.045 29.762 0.046 0.000 1.369 103 H HN 0.400 8.680 8.280 0.000 0.000 0.492 104 C N 0.083 119.356 119.300 -0.044 0.000 2.432 104 C HA -0.013 4.441 4.460 -0.011 0.000 0.282 104 C C 2.705 177.633 174.990 -0.103 0.000 1.388 104 C CA 0.425 59.394 59.018 -0.082 0.000 1.777 104 C CB -1.144 26.626 27.740 0.049 0.000 1.882 104 C HN 0.553 8.783 8.230 0.000 0.000 0.520 105 L N 0.281 121.473 121.223 -0.053 0.000 2.131 105 L HA 0.083 4.416 4.340 -0.011 0.000 0.206 105 L C 2.245 179.088 176.870 -0.045 0.000 1.087 105 L CA 1.628 56.468 54.840 -0.001 0.000 0.767 105 L CB -0.764 41.338 42.059 0.072 0.000 0.917 105 L HN 0.284 8.514 8.230 0.000 0.000 0.441 106 L N -2.143 119.032 121.223 -0.080 0.000 2.156 106 L HA -0.146 4.188 4.340 -0.011 0.000 0.208 106 L C 2.363 178.997 176.870 -0.393 0.000 1.095 106 L CA 0.437 55.191 54.840 -0.144 0.000 0.770 106 L CB -0.478 41.563 42.059 -0.029 0.000 0.914 106 L HN 0.049 8.279 8.230 0.000 0.000 0.439 107 V N -0.358 119.338 119.914 -0.364 0.000 2.295 107 V HA -0.274 3.840 4.120 -0.011 0.000 0.246 107 V C 2.567 178.459 176.094 -0.336 0.000 1.049 107 V CA 2.373 64.454 62.300 -0.365 0.000 1.024 107 V CB -0.673 30.959 31.823 -0.319 0.000 0.648 107 V HN 0.477 8.667 8.190 0.000 0.000 0.447 108 T N 0.586 114.992 114.554 -0.247 0.000 2.684 108 T HA -0.166 4.177 4.350 -0.011 0.000 0.267 108 T C 1.896 176.431 174.700 -0.277 0.000 1.036 108 T CA 1.672 63.660 62.100 -0.187 0.000 1.148 108 T CB -0.346 68.453 68.868 -0.115 0.000 0.863 108 T HN 0.288 8.528 8.240 0.000 0.000 0.436 109 L N 0.730 121.749 121.223 -0.340 0.000 2.046 109 L HA -0.090 4.243 4.340 -0.011 0.000 0.208 109 L C 3.090 179.641 176.870 -0.531 0.000 1.077 109 L CA 1.214 55.834 54.840 -0.366 0.000 0.747 109 L CB -0.735 41.222 42.059 -0.170 0.000 0.896 109 L HN 0.260 8.490 8.230 0.000 0.000 0.432 110 A N 0.100 122.371 122.820 -0.914 0.000 1.902 110 A HA -0.156 4.158 4.320 -0.011 0.000 0.217 110 A C 2.475 179.769 177.584 -0.484 0.000 1.181 110 A CA 1.719 53.125 52.037 -1.052 0.000 0.623 110 A CB -0.654 17.626 19.000 -1.201 0.000 0.818 110 A HN 0.401 8.552 8.150 0.000 0.000 0.443 111 A N -1.979 120.587 122.820 -0.424 0.000 2.066 111 A HA -0.085 4.229 4.320 -0.011 0.000 0.218 111 A C 1.901 179.194 177.584 -0.484 0.000 1.157 111 A CA 1.353 53.154 52.037 -0.394 0.000 0.670 111 A CB -0.598 18.165 19.000 -0.395 0.000 0.804 111 A HN 0.704 8.854 8.150 0.000 0.000 0.453 112 H N -1.567 117.274 119.070 -0.381 0.000 2.729 112 H HA 0.291 4.840 4.556 -0.012 0.000 0.263 112 H C -0.147 175.043 175.328 -0.229 0.000 0.961 112 H CA 0.369 56.201 56.048 -0.360 0.000 1.217 112 H CB 0.439 29.777 29.762 -0.707 0.000 1.447 112 H HN 0.348 8.628 8.280 0.000 0.000 0.496 113 L N 2.881 124.048 121.223 -0.092 0.000 2.679 113 L HA 0.246 4.580 4.340 -0.011 0.000 0.238 113 L C -1.815 175.071 176.870 0.025 0.000 1.330 113 L CA -1.387 53.442 54.840 -0.017 0.000 0.935 113 L CB 1.226 43.300 42.059 0.024 0.000 1.243 113 L HN -0.093 8.137 8.230 0.000 0.000 0.484 114 P HA -0.224 4.196 4.420 0.000 0.000 0.216 114 P C 1.438 178.778 177.300 0.068 0.000 1.150 114 P CA 1.636 64.754 63.100 0.030 0.000 0.837 114 P CB 0.548 32.242 31.700 -0.010 0.000 0.786 115 A N 0.855 123.701 122.820 0.044 0.000 1.929 115 A HA -0.125 4.188 4.320 -0.011 0.000 0.216 115 A C 2.083 179.702 177.584 0.057 0.000 1.176 115 A CA 1.253 53.315 52.037 0.041 0.000 0.628 115 A CB -0.735 18.277 19.000 0.021 0.000 0.816 115 A HN 0.179 8.329 8.150 0.000 0.000 0.444 116 E N -0.954 119.292 120.200 0.076 0.000 2.385 116 E HA -0.015 4.329 4.350 -0.011 0.000 0.194 116 E C 0.150 176.825 176.600 0.125 0.000 1.013 116 E CA -0.001 56.449 56.400 0.083 0.000 0.866 116 E CB -0.458 29.288 29.700 0.078 0.000 0.832 116 E HN 0.510 8.870 8.360 0.000 0.000 0.500 117 F N 4.263 124.213 119.950 -0.001 0.000 2.651 117 F HA 0.042 4.561 4.527 -0.014 0.000 0.369 117 F C 0.581 176.402 175.800 0.035 0.000 1.187 117 F CA -0.300 57.703 58.000 0.006 0.000 1.335 117 F CB -0.487 38.495 39.000 -0.031 0.000 1.707 117 F HN -0.207 8.093 8.300 0.000 0.000 0.637 118 T N 0.307 114.792 114.554 -0.116 0.000 2.849 118 T HA 0.280 4.624 4.350 -0.011 0.000 0.284 118 T C -1.551 173.027 174.700 -0.203 0.000 1.004 118 T CA -1.732 60.306 62.100 -0.104 0.000 1.021 118 T CB 1.475 70.311 68.868 -0.053 0.000 1.013 118 T HN 0.064 8.304 8.240 0.000 0.000 0.527 119 P HA -0.078 4.342 4.420 0.000 0.000 0.216 119 P C 1.642 178.856 177.300 -0.142 0.000 1.153 119 P CA 1.722 64.745 63.100 -0.128 0.000 0.858 119 P CB -0.296 31.356 31.700 -0.080 0.000 0.789 120 A N -0.905 121.852 122.820 -0.105 0.000 1.898 120 A HA -0.138 4.176 4.320 -0.011 0.000 0.216 120 A C 2.355 179.890 177.584 -0.081 0.000 1.181 120 A CA 1.695 53.684 52.037 -0.079 0.000 0.620 120 A CB -1.602 17.366 19.000 -0.053 0.000 0.819 120 A HN 0.032 8.182 8.150 0.000 0.000 0.442 121 V N -0.532 119.316 119.914 -0.111 0.000 2.358 121 V HA -0.270 3.843 4.120 -0.011 0.000 0.246 121 V C 2.402 178.415 176.094 -0.136 0.000 1.047 121 V CA 2.235 64.474 62.300 -0.102 0.000 1.035 121 V CB -0.986 30.784 31.823 -0.088 0.000 0.658 121 V HN 0.861 9.051 8.190 0.000 0.000 0.452 122 H N 0.230 119.006 119.070 -0.490 0.000 2.319 122 H HA -0.215 4.333 4.556 -0.014 0.000 0.299 122 H C 2.247 177.481 175.328 -0.156 0.000 1.092 122 H CA 1.626 57.336 56.048 -0.564 0.000 1.302 122 H CB 0.052 29.355 29.762 -0.766 0.000 1.373 122 H HN 0.416 8.696 8.280 0.000 0.000 0.497 123 A N 0.046 122.857 122.820 -0.015 0.000 1.902 123 A HA -0.179 4.135 4.320 -0.011 0.000 0.217 123 A C 2.601 180.213 177.584 0.047 0.000 1.181 123 A CA 1.844 53.868 52.037 -0.022 0.000 0.623 123 A CB -0.814 18.141 19.000 -0.076 0.000 0.818 123 A HN 0.505 8.655 8.150 0.000 0.000 0.443 124 S N -0.286 115.437 115.700 0.039 0.000 2.368 124 S HA -0.054 4.409 4.470 -0.011 0.000 0.224 124 S C 1.826 176.506 174.600 0.133 0.000 1.029 124 S CA 1.340 59.577 58.200 0.062 0.000 0.988 124 S CB -0.411 62.803 63.200 0.023 0.000 0.838 124 S HN 0.495 8.805 8.310 0.000 0.000 0.462 125 L N 0.948 122.265 121.223 0.157 0.000 2.141 125 L HA -0.143 4.191 4.340 -0.011 0.000 0.209 125 L C 2.295 179.341 176.870 0.292 0.000 1.094 125 L CA 1.318 56.312 54.840 0.257 0.000 0.763 125 L CB -0.456 41.768 42.059 0.275 0.000 0.908 125 L HN 0.301 8.531 8.230 0.000 0.000 0.437 126 D N 0.051 120.597 120.400 0.243 0.000 2.097 126 D HA -0.181 4.453 4.640 -0.011 0.000 0.197 126 D C 2.167 178.553 176.300 0.143 0.000 0.984 126 D CA 1.231 55.355 54.000 0.207 0.000 0.826 126 D CB 0.215 41.151 40.800 0.227 0.000 0.973 126 D HN 0.071 8.441 8.370 0.000 0.000 0.460 127 K N -0.772 119.706 120.400 0.130 0.000 2.097 127 K HA -0.120 4.194 4.320 -0.011 0.000 0.206 127 K C 1.989 178.655 176.600 0.110 0.000 1.049 127 K CA 0.868 57.211 56.287 0.092 0.000 0.933 127 K CB -0.284 32.263 32.500 0.079 0.000 0.717 127 K HN 0.211 8.461 8.250 0.000 0.000 0.442 128 F N 1.834 121.792 119.950 0.013 0.000 2.084 128 F HA -0.147 4.376 4.527 -0.007 0.000 0.296 128 F C 1.760 177.550 175.800 -0.016 0.000 1.111 128 F CA 1.298 59.294 58.000 -0.008 0.000 1.224 128 F CB -0.323 38.673 39.000 -0.006 0.000 0.991 128 F HN -0.134 8.166 8.300 0.000 0.000 0.471 129 L N 0.169 121.342 121.223 -0.083 0.000 2.079 129 L HA -0.228 4.106 4.340 -0.011 0.000 0.210 129 L C 2.803 179.572 176.870 -0.168 0.000 1.081 129 L CA 1.220 55.953 54.840 -0.178 0.000 0.752 129 L CB -1.249 40.828 42.059 0.030 0.000 0.896 129 L HN 0.317 8.547 8.230 0.000 0.000 0.433 130 A N -0.840 121.927 122.820 -0.087 0.000 1.933 130 A HA -0.188 4.126 4.320 -0.011 0.000 0.218 130 A C 2.507 180.003 177.584 -0.146 0.000 1.175 130 A CA 2.086 54.072 52.037 -0.085 0.000 0.628 130 A CB -0.502 18.476 19.000 -0.037 0.000 0.814 130 A HN 0.375 8.525 8.150 0.000 0.000 0.444 131 S N -0.584 115.012 115.700 -0.173 0.000 2.368 131 S HA -0.096 4.368 4.470 -0.011 0.000 0.224 131 S C 1.922 176.369 174.600 -0.255 0.000 1.029 131 S CA 1.290 59.379 58.200 -0.184 0.000 0.988 131 S CB -0.391 62.724 63.200 -0.142 0.000 0.838 131 S HN 0.346 8.656 8.310 0.000 0.000 0.462 132 V N 1.704 121.392 119.914 -0.376 0.000 2.261 132 V HA -0.174 3.940 4.120 -0.011 0.000 0.246 132 V C 2.443 178.370 176.094 -0.279 0.000 1.047 132 V CA 1.953 64.035 62.300 -0.363 0.000 1.015 132 V CB -0.995 30.531 31.823 -0.494 0.000 0.642 132 V HN 0.418 8.608 8.190 0.000 0.000 0.446 133 S N -0.311 115.238 115.700 -0.251 0.000 2.370 133 S HA -0.234 4.230 4.470 -0.011 0.000 0.226 133 S C 2.069 176.389 174.600 -0.467 0.000 1.033 133 S CA 2.085 60.094 58.200 -0.318 0.000 1.011 133 S CB -0.475 62.630 63.200 -0.159 0.000 0.852 133 S HN 0.700 9.010 8.310 0.000 0.000 0.457 134 T N 1.815 116.176 114.554 -0.322 0.000 2.821 134 T HA -0.035 4.309 4.350 -0.011 0.000 0.267 134 T C 1.918 176.455 174.700 -0.272 0.000 1.046 134 T CA 1.078 63.006 62.100 -0.286 0.000 1.139 134 T CB -0.329 68.425 68.868 -0.191 0.000 0.871 134 T HN 0.184 8.424 8.240 0.000 0.000 0.454 135 V N 1.620 121.391 119.914 -0.238 0.000 2.307 135 V HA -0.073 4.040 4.120 -0.011 0.000 0.245 135 V C 2.420 178.396 176.094 -0.197 0.000 1.045 135 V CA 1.413 63.605 62.300 -0.180 0.000 1.024 135 V CB -0.612 31.124 31.823 -0.145 0.000 0.651 135 V HN 0.458 8.648 8.190 0.000 0.000 0.449 136 L N -0.436 120.620 121.223 -0.279 0.000 2.353 136 L HA -0.106 4.228 4.340 -0.011 0.000 0.220 136 L C 1.958 178.636 176.870 -0.320 0.000 1.133 136 L CA 1.350 56.019 54.840 -0.284 0.000 0.798 136 L CB -0.536 41.292 42.059 -0.385 0.000 0.922 136 L HN 0.339 8.569 8.230 0.000 0.000 0.445 137 T N -2.033 112.219 114.554 -0.503 0.000 3.084 137 T HA 0.028 4.371 4.350 -0.011 0.000 0.270 137 T C 1.727 176.200 174.700 -0.378 0.000 1.008 137 T CA 0.606 62.270 62.100 -0.725 0.000 0.900 137 T CB 0.313 68.571 68.868 -1.016 0.000 1.084 137 T HN 0.412 8.652 8.240 0.000 0.000 0.538 138 S N 1.289 116.876 115.700 -0.189 0.000 2.453 138 S HA 0.050 4.513 4.470 -0.011 0.000 0.231 138 S C 1.370 175.962 174.600 -0.012 0.000 1.005 138 S CA 0.553 58.691 58.200 -0.102 0.000 0.949 138 S CB -0.217 62.927 63.200 -0.093 0.000 0.774 138 S HN 0.358 8.668 8.310 0.000 0.000 0.510 139 K N -0.249 120.184 120.400 0.055 0.000 2.498 139 K HA 0.315 4.629 4.320 -0.011 0.000 0.207 139 K C 0.198 176.835 176.600 0.061 0.000 1.033 139 K CA -0.289 56.029 56.287 0.052 0.000 1.138 139 K CB 0.036 32.557 32.500 0.036 0.000 0.860 139 K HN 0.198 8.448 8.250 0.000 0.000 0.490 140 Y N 1.821 122.048 120.300 -0.123 0.000 2.200 140 Y HA -0.141 4.408 4.550 -0.002 0.000 0.290 140 Y C 0.964 176.817 175.900 -0.079 0.000 1.137 140 Y CA 0.974 59.005 58.100 -0.115 0.000 1.163 140 Y CB 0.157 38.564 38.460 -0.089 0.000 0.988 140 Y HN 0.099 8.379 8.280 0.000 0.000 0.518 141 R N 0.000 120.562 120.500 0.103 0.000 2.786 141 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 141 R CA 0.000 56.131 56.100 0.052 0.000 0.921 141 R CB 0.000 30.332 30.300 0.053 0.000 0.687 141 R HN 0.000 8.270 8.270 0.000 0.000 0.535