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 1mfn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLDSPTGFDS SDITANSFTV HWVAPRAPIT GYIIRHHAEH SVGRPRQDRV DATA SEQUENCE PPSRNSITLT NLNPGTEYVV SIIAVNGREE SPPLIGQQAT VSDIPRDLEV DATA SEQUENCE IASTPTSLLI SWEPPAVSVR YYRITYGETG GNSPVQEFTV PGSKSTATIN DATA SEQUENCE NIKPGADYTI TLYAVTGRGD SPASSKPVSI NYKT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.914 174.900 0.024 0.000 0.946 1 G CA 0.000 45.109 45.100 0.014 0.000 0.502 2 L N -0.691 120.549 121.223 0.028 0.000 2.225 2 L HA 0.219 4.587 4.340 0.047 0.000 0.257 2 L C -0.830 176.070 176.870 0.050 0.000 1.101 2 L CA -0.964 53.904 54.840 0.047 0.000 1.073 2 L CB 1.128 43.226 42.059 0.065 0.000 1.627 2 L HN -0.590 7.652 8.230 0.020 0.000 0.518 3 D N 0.408 120.852 120.400 0.072 0.000 2.332 3 D HA 0.282 4.955 4.640 0.055 0.000 0.252 3 D C -0.817 175.533 176.300 0.083 0.000 1.050 3 D CA -0.186 53.858 54.000 0.073 0.000 0.970 3 D CB 1.684 42.535 40.800 0.085 0.000 1.141 3 D HN 0.036 8.461 8.370 0.091 0.000 0.485 4 S N -0.213 115.530 115.700 0.071 0.000 2.508 4 S HA 0.267 4.760 4.470 0.038 0.000 0.284 4 S C -1.302 173.368 174.600 0.116 0.000 1.192 4 S CA -1.928 56.309 58.200 0.062 0.000 1.070 4 S CB 0.708 63.928 63.200 0.032 0.000 1.004 4 S HN 0.024 8.372 8.310 0.064 0.000 0.493 5 P HA 0.233 4.840 4.420 0.311 0.000 0.281 5 P C -1.472 175.946 177.300 0.197 0.000 1.286 5 P CA -0.167 63.086 63.100 0.255 0.000 0.772 5 P CB 0.251 32.159 31.700 0.346 0.000 0.862 6 T N -0.205 114.487 114.554 0.230 0.000 2.590 6 T HA 0.081 4.556 4.350 0.208 0.000 0.282 6 T C 0.141 175.005 174.700 0.274 0.000 0.989 6 T CA -1.644 60.584 62.100 0.215 0.000 1.091 6 T CB 1.820 70.772 68.868 0.139 0.000 1.460 6 T HN -0.344 8.041 8.240 0.242 0.000 0.499 7 G N 0.067 109.010 108.800 0.237 0.000 2.203 7 G HA2 -0.354 3.706 3.960 0.167 0.000 0.263 7 G HA3 -0.354 3.705 3.960 0.165 0.000 0.263 7 G C -0.877 174.193 174.900 0.283 0.000 1.012 7 G CA 0.926 46.150 45.100 0.207 0.000 0.749 7 G HN 0.228 8.642 8.290 0.206 0.000 0.512 8 F N -0.870 119.192 119.950 0.188 0.000 2.375 8 F HA 0.095 4.879 4.527 0.307 -0.073 0.313 8 F C -1.873 174.049 175.800 0.203 0.000 1.176 8 F CA -1.256 56.901 58.000 0.261 0.000 1.142 8 F CB 1.486 40.673 39.000 0.312 0.000 1.275 8 F HN -0.799 7.776 8.300 0.531 0.044 0.544 9 D N -0.549 119.147 120.400 -1.174 0.000 3.182 9 D HA 0.155 4.269 4.640 -0.877 0.000 0.352 9 D C -2.360 173.443 176.300 -0.828 0.000 1.421 9 D CA -0.316 53.130 54.000 -0.924 0.000 0.912 9 D CB 2.978 43.605 40.800 -0.290 0.000 1.461 9 D HN 0.280 7.908 8.370 -1.070 0.100 0.548 10 S N -1.367 114.166 115.700 -0.278 0.000 2.546 10 S HA 0.271 4.809 4.470 0.113 0.000 0.274 10 S C -1.857 172.807 174.600 0.107 0.000 1.121 10 S CA -1.204 56.997 58.200 0.003 0.000 0.887 10 S CB 1.319 64.518 63.200 -0.002 0.000 1.094 10 S HN -0.006 8.178 8.310 -0.211 0.000 0.474 11 S N 3.773 119.623 115.700 0.249 0.000 2.682 11 S HA 0.174 4.710 4.470 0.110 0.000 0.280 11 S C -1.865 172.898 174.600 0.271 0.000 1.207 11 S CA -0.045 58.273 58.200 0.196 0.000 0.987 11 S CB 1.291 64.544 63.200 0.088 0.000 1.263 11 S HN 0.461 8.969 8.310 0.330 0.000 0.494 12 D N -1.443 119.077 120.400 0.199 0.000 2.737 12 D HA -0.247 4.466 4.640 0.121 0.000 0.233 12 D C -0.831 175.579 176.300 0.183 0.000 1.155 12 D CA 1.387 55.489 54.000 0.168 0.000 0.667 12 D CB -0.929 39.981 40.800 0.183 0.000 1.060 12 D HN 0.104 8.556 8.370 0.136 0.000 0.427 13 I N -4.661 116.023 120.570 0.190 0.000 2.970 13 I HA -0.204 4.211 4.170 0.408 0.000 0.310 13 I C -0.037 176.184 176.117 0.174 0.000 1.010 13 I CA 0.626 62.073 61.300 0.245 0.000 1.228 13 I CB 1.407 39.495 38.000 0.147 0.000 1.433 13 I HN -0.531 7.754 8.210 0.150 0.015 0.573 14 T N -3.027 111.646 114.554 0.199 0.000 2.626 14 T HA 0.415 5.000 4.350 0.104 -0.173 0.299 14 T C -0.987 173.796 174.700 0.138 0.000 1.181 14 T CA -1.879 60.301 62.100 0.134 0.000 1.053 14 T CB 2.383 71.317 68.868 0.110 0.000 1.566 14 T HN -0.037 8.379 8.240 0.293 0.000 0.486 15 A N -0.335 122.548 122.820 0.106 0.000 1.911 15 A HA 0.115 4.659 4.320 0.102 -0.163 0.212 15 A C 0.195 177.858 177.584 0.130 0.000 1.189 15 A CA 1.958 54.055 52.037 0.101 0.000 0.639 15 A CB 0.685 19.722 19.000 0.061 0.000 0.839 15 A HN 0.486 8.687 8.150 0.086 0.000 0.449 16 N N -5.667 113.096 118.700 0.105 0.000 2.204 16 N HA 0.417 5.503 4.740 0.122 -0.273 0.219 16 N C -1.120 174.439 175.510 0.082 0.000 1.151 16 N CA -0.831 52.277 53.050 0.095 0.000 0.867 16 N CB 1.751 40.270 38.487 0.054 0.000 1.043 16 N HN -0.516 7.914 8.380 0.084 0.000 0.516 17 S N -0.771 114.999 115.700 0.116 0.000 2.552 17 S HA 0.674 5.281 4.470 -0.029 -0.155 0.272 17 S C -2.594 172.108 174.600 0.170 0.000 1.150 17 S CA -0.091 58.140 58.200 0.052 0.000 0.849 17 S CB 3.236 66.435 63.200 -0.002 0.000 1.113 17 S HN -0.129 8.203 8.310 0.152 0.069 0.458 18 F N -3.300 116.647 119.950 -0.006 0.000 2.690 18 F HA 0.518 5.247 4.527 0.024 -0.188 0.311 18 F C -2.484 173.310 175.800 -0.009 0.000 1.111 18 F CA -0.638 57.370 58.000 0.015 0.000 1.003 18 F CB 2.783 41.813 39.000 0.050 0.000 1.283 18 F HN 1.075 9.038 8.300 -0.353 0.125 0.442 19 T N 3.751 118.389 114.554 0.139 0.000 2.952 19 T HA 0.760 5.182 4.350 -0.256 -0.226 0.286 19 T C -0.931 173.835 174.700 0.110 0.000 1.024 19 T CA -1.320 60.750 62.100 -0.050 0.000 1.029 19 T CB 2.244 71.057 68.868 -0.092 0.000 1.094 19 T HN 0.167 8.423 8.240 0.264 0.143 0.515 20 V N -0.536 119.330 119.914 -0.080 0.000 3.158 20 V HA 0.279 4.497 4.120 0.164 0.000 0.311 20 V C -1.485 174.397 176.094 -0.353 0.000 1.181 20 V CA -1.995 60.332 62.300 0.045 0.000 1.054 20 V CB 2.895 34.959 31.823 0.402 0.000 1.085 20 V HN -0.069 8.026 8.190 -0.157 0.000 0.446 21 H N -1.644 117.528 119.070 0.171 0.000 2.980 21 H HA 0.800 5.522 4.556 -0.038 -0.189 0.367 21 H C -1.285 174.273 175.328 0.384 0.000 1.206 21 H CA -1.155 54.953 56.048 0.098 0.000 1.126 21 H CB 4.218 33.936 29.762 -0.074 0.000 1.838 21 H HN 0.243 8.592 8.280 0.115 0.000 0.552 22 W N -3.645 117.819 121.300 0.272 0.000 3.901 22 W HA 0.169 5.032 4.660 0.337 0.000 0.274 22 W C -3.521 173.116 176.519 0.196 0.000 1.278 22 W CA -0.001 57.535 57.345 0.319 0.000 1.235 22 W CB 1.012 30.742 29.460 0.450 0.000 1.261 22 W HN 0.609 8.546 8.180 -0.276 0.078 0.546 23 V N 2.572 122.642 119.914 0.259 0.000 3.319 23 V HA -0.113 3.979 4.120 -0.046 0.000 0.303 23 V C -0.251 175.989 176.094 0.244 0.000 1.094 23 V CA -0.979 61.390 62.300 0.115 0.000 1.106 23 V CB 1.446 33.339 31.823 0.117 0.000 1.099 23 V HN -0.273 8.125 8.190 0.347 0.000 0.476 24 A N 3.850 126.737 122.820 0.111 0.000 2.248 24 A HA 0.309 4.774 4.320 0.241 0.000 0.316 24 A C -1.710 175.968 177.584 0.157 0.000 1.101 24 A CA -1.834 50.280 52.037 0.129 0.000 0.875 24 A CB -0.980 18.003 19.000 -0.028 0.000 1.207 24 A HN 0.045 8.213 8.150 0.030 0.000 0.504 25 P HA 0.135 4.646 4.420 0.152 0.000 0.279 25 P C -1.230 176.125 177.300 0.092 0.000 1.282 25 P CA -0.791 62.400 63.100 0.153 0.000 0.788 25 P CB 1.114 32.928 31.700 0.190 0.000 1.139 26 R N -2.439 118.107 120.500 0.077 0.000 2.320 26 R HA -0.097 4.270 4.340 0.046 0.000 0.211 26 R C -0.437 175.892 176.300 0.048 0.000 0.931 26 R CA 0.365 56.497 56.100 0.053 0.000 1.071 26 R CB -0.210 30.117 30.300 0.046 0.000 1.025 26 R HN 0.294 8.749 8.270 0.082 -0.136 0.495 27 A N -0.632 122.224 122.820 0.059 0.000 2.435 27 A HA 0.492 4.836 4.320 0.040 0.000 0.296 27 A C -2.729 174.887 177.584 0.054 0.000 1.147 27 A CA -2.515 49.553 52.037 0.052 0.000 0.775 27 A CB 1.284 20.318 19.000 0.057 0.000 1.340 27 A HN -0.561 7.538 8.150 0.077 0.097 0.427 28 P HA 0.211 4.649 4.420 0.029 0.000 0.281 28 P C -1.725 175.612 177.300 0.061 0.000 1.252 28 P CA -0.080 63.044 63.100 0.040 0.000 0.778 28 P CB 0.306 32.024 31.700 0.030 0.000 0.895 29 I N -2.166 118.444 120.570 0.066 0.000 3.540 29 I HA 0.589 4.987 4.170 0.118 -0.157 0.288 29 I C 0.003 176.172 176.117 0.087 0.000 1.169 29 I CA -2.811 58.556 61.300 0.112 0.000 1.038 29 I CB 3.389 41.509 38.000 0.200 0.000 1.338 29 I HN -0.361 7.872 8.210 0.039 0.000 0.507 30 T N -4.132 110.490 114.554 0.114 0.000 2.975 30 T HA 0.251 4.638 4.350 0.061 0.000 0.261 30 T C -0.039 174.724 174.700 0.105 0.000 0.984 30 T CA -1.186 60.965 62.100 0.084 0.000 0.911 30 T CB 2.076 70.985 68.868 0.069 0.000 1.127 30 T HN 0.158 8.494 8.240 0.161 0.000 0.514 31 G N 0.508 109.413 108.800 0.175 0.000 2.368 31 G HA2 -0.036 4.003 3.960 0.167 0.000 0.303 31 G HA3 -0.036 4.016 3.960 0.154 0.000 0.303 31 G C -3.277 171.878 174.900 0.424 0.000 1.590 31 G CA 0.361 45.586 45.100 0.210 0.000 0.938 31 G HN -0.959 7.469 8.290 0.231 0.000 0.675 32 Y N -0.979 119.369 120.300 0.080 0.000 2.377 32 Y HA 0.482 5.108 4.550 -0.020 -0.088 0.339 32 Y C -1.505 174.365 175.900 -0.050 0.000 1.011 32 Y CA -2.622 55.481 58.100 0.004 0.000 1.093 32 Y CB 3.491 41.959 38.460 0.013 0.000 1.201 32 Y HN 0.298 8.698 8.280 0.368 0.101 0.455 33 I N 4.440 124.982 120.570 -0.047 0.000 2.342 33 I HA 0.274 4.442 4.170 -0.003 0.000 0.291 33 I C -1.290 174.754 176.117 -0.122 0.000 1.010 33 I CA -0.742 60.521 61.300 -0.063 0.000 1.308 33 I CB 0.945 38.894 38.000 -0.086 0.000 1.400 33 I HN 1.226 9.222 8.210 -0.175 0.109 0.488 34 I N 7.591 128.126 120.570 -0.059 0.000 2.390 34 I HA 0.378 4.575 4.170 -0.141 -0.113 0.283 34 I C -1.645 174.520 176.117 0.080 0.000 1.016 34 I CA -2.865 58.403 61.300 -0.052 0.000 1.151 34 I CB -0.647 37.332 38.000 -0.035 0.000 1.293 34 I HN 1.007 9.097 8.210 -0.006 0.117 0.458 35 R N 8.688 129.224 120.500 0.061 0.000 2.460 35 R HA 0.483 4.955 4.340 0.052 -0.101 0.303 35 R C -1.816 174.605 176.300 0.201 0.000 0.968 35 R CA -1.813 54.328 56.100 0.069 0.000 0.889 35 R CB 2.945 33.216 30.300 -0.049 0.000 1.123 35 R HN 0.917 9.182 8.270 -0.008 0.000 0.455 36 H N 3.766 122.899 119.070 0.105 0.000 2.690 36 H HA 1.056 5.957 4.556 0.263 -0.187 0.368 36 H C -1.818 173.670 175.328 0.265 0.000 1.150 36 H CA -2.603 53.562 56.048 0.195 0.000 1.174 36 H CB 3.238 33.073 29.762 0.121 0.000 1.684 36 H HN 0.197 8.086 8.280 -0.651 0.000 0.538 37 H N -1.552 117.612 119.070 0.158 0.000 3.151 37 H HA 0.317 4.927 4.556 0.089 0.000 0.333 37 H C -2.748 172.773 175.328 0.321 0.000 1.093 37 H CA -0.743 55.390 56.048 0.141 0.000 1.342 37 H CB 1.947 31.733 29.762 0.041 0.000 1.983 37 H HN 0.804 9.139 8.280 0.274 0.110 0.503 38 A N 2.970 126.012 122.820 0.370 0.000 2.477 38 A HA 0.045 4.608 4.320 0.136 -0.162 0.246 38 A C 0.136 177.726 177.584 0.011 0.000 1.078 38 A CA -0.093 52.074 52.037 0.217 0.000 0.770 38 A CB 0.660 19.806 19.000 0.244 0.000 1.011 38 A HN 0.475 8.903 8.150 0.463 0.000 0.494 39 E N 2.116 122.271 120.200 -0.075 0.000 2.516 39 E HA -0.268 4.109 4.350 0.045 0.000 0.199 39 E C 0.465 177.178 176.600 0.190 0.000 1.069 39 E CA 1.294 57.712 56.400 0.029 0.000 0.876 39 E CB -0.079 29.624 29.700 0.004 0.000 0.843 39 E HN 0.332 8.610 8.360 -0.136 0.000 0.530 40 H N -1.067 117.994 119.070 -0.015 0.000 2.568 40 H HA 0.174 4.728 4.556 -0.003 0.000 0.302 40 H C -1.171 174.176 175.328 0.031 0.000 1.065 40 H CA -0.363 55.683 56.048 -0.004 0.000 1.140 40 H CB -0.056 29.685 29.762 -0.035 0.000 1.474 40 H HN 0.197 8.486 8.280 0.161 0.087 0.545 41 S N -1.185 114.603 115.700 0.147 0.000 2.550 41 S HA 0.125 4.638 4.470 0.072 0.000 0.270 41 S C -1.004 173.660 174.600 0.105 0.000 1.145 41 S CA -0.468 57.799 58.200 0.112 0.000 0.852 41 S CB 2.360 65.646 63.200 0.143 0.000 1.119 41 S HN -0.511 7.805 8.310 0.166 0.094 0.465 42 V N 0.924 120.878 119.914 0.067 0.000 3.477 42 V HA 0.202 4.361 4.120 0.065 0.000 0.297 42 V C 0.380 176.495 176.094 0.035 0.000 1.433 42 V CA -1.212 61.118 62.300 0.049 0.000 1.052 42 V CB 0.616 32.453 31.823 0.024 0.000 0.895 42 V HN 0.152 8.373 8.190 0.052 0.000 0.438 43 G N -0.197 108.629 108.800 0.042 0.000 2.527 43 G HA2 0.023 3.991 3.960 0.013 0.000 0.279 43 G HA3 0.023 4.001 3.960 0.030 0.000 0.279 43 G C -0.790 174.116 174.900 0.010 0.000 1.374 43 G CA -0.449 44.666 45.100 0.024 0.000 1.053 43 G HN -0.440 7.885 8.290 0.058 0.000 0.539 44 R N 0.610 121.106 120.500 -0.006 0.000 2.340 44 R HA 0.157 4.468 4.340 -0.048 0.000 0.300 44 R C -1.717 174.558 176.300 -0.041 0.000 1.069 44 R CA -1.094 54.985 56.100 -0.034 0.000 0.984 44 R CB 0.102 30.380 30.300 -0.037 0.000 1.003 44 R HN 0.123 8.392 8.270 -0.002 0.000 0.459 45 P HA 0.088 4.497 4.420 -0.019 0.000 0.278 45 P C -0.524 176.669 177.300 -0.178 0.000 1.238 45 P CA -0.679 62.360 63.100 -0.103 0.000 0.794 45 P CB 0.710 32.283 31.700 -0.212 0.000 0.955 46 R N 0.768 121.089 120.500 -0.298 0.000 2.641 46 R HA 0.061 4.278 4.340 -0.205 0.000 0.269 46 R C -0.580 175.463 176.300 -0.428 0.000 1.074 46 R CA -0.205 55.665 56.100 -0.384 0.000 1.133 46 R CB 0.669 30.662 30.300 -0.512 0.000 1.029 46 R HN -0.077 8.011 8.270 -0.304 0.000 0.488 47 Q N -0.240 119.444 119.800 -0.194 0.000 2.327 47 Q HA 0.135 4.415 4.340 -0.100 0.000 0.270 47 Q C -1.884 174.141 176.000 0.041 0.000 1.022 47 Q CA -0.714 55.039 55.803 -0.082 0.000 0.773 47 Q CB 1.912 30.611 28.738 -0.065 0.000 1.251 47 Q HN 0.243 8.438 8.270 -0.126 0.000 0.457 48 D N 5.987 126.468 120.400 0.135 0.000 2.462 48 D HA 0.226 4.922 4.640 0.093 0.000 0.245 48 D C -1.489 174.853 176.300 0.070 0.000 1.122 48 D CA -0.719 53.358 54.000 0.129 0.000 0.864 48 D CB 1.763 42.662 40.800 0.166 0.000 1.098 48 D HN 0.982 9.332 8.370 0.152 0.111 0.541 49 R N 3.821 124.352 120.500 0.051 0.000 2.404 49 R HA 0.227 4.762 4.340 0.042 -0.170 0.291 49 R C -0.618 175.734 176.300 0.086 0.000 1.025 49 R CA -2.264 53.868 56.100 0.054 0.000 0.991 49 R CB 0.242 30.567 30.300 0.041 0.000 1.053 49 R HN 0.391 8.688 8.270 0.045 0.000 0.479 50 V N -0.726 119.268 119.914 0.134 0.000 3.019 50 V HA 0.710 4.909 4.120 0.132 0.000 0.317 50 V C -1.993 174.209 176.094 0.180 0.000 1.094 50 V CA -4.471 57.938 62.300 0.182 0.000 1.000 50 V CB 0.572 32.593 31.823 0.330 0.000 1.060 50 V HN 1.054 9.206 8.190 0.139 0.121 0.443 51 P HA 0.489 4.965 4.420 0.093 0.000 0.277 51 P C -1.065 176.288 177.300 0.089 0.000 1.271 51 P CA -1.901 61.257 63.100 0.096 0.000 0.795 51 P CB -0.803 30.929 31.700 0.054 0.000 1.101 52 P HA 0.009 4.375 4.420 -0.090 0.000 0.231 52 P C -0.906 176.358 177.300 -0.060 0.000 1.168 52 P CA 1.588 64.671 63.100 -0.029 0.000 0.779 52 P CB 0.013 31.710 31.700 -0.004 0.000 0.844 53 S N -2.427 113.253 115.700 -0.034 0.000 2.618 53 S HA 0.088 4.514 4.470 -0.073 0.000 0.242 53 S C -0.819 173.733 174.600 -0.080 0.000 0.972 53 S CA -0.470 57.696 58.200 -0.057 0.000 1.004 53 S CB 0.013 63.192 63.200 -0.035 0.000 0.778 53 S HN -0.096 8.162 8.310 -0.007 0.048 0.459 54 R N 0.973 121.417 120.500 -0.093 0.000 2.502 54 R HA 0.242 4.473 4.340 -0.182 0.000 0.298 54 R C -1.526 174.517 176.300 -0.428 0.000 1.018 54 R CA -0.948 55.056 56.100 -0.160 0.000 0.899 54 R CB 2.154 32.438 30.300 -0.026 0.000 1.181 54 R HN -0.879 7.258 8.270 -0.064 0.095 0.444 55 N N 0.857 119.126 118.700 -0.718 0.000 2.280 55 N HA -0.037 3.409 4.740 -2.156 0.000 0.192 55 N C -0.889 173.429 175.510 -1.985 0.000 1.109 55 N CA 0.212 52.345 53.050 -1.528 0.000 0.855 55 N CB 0.818 38.818 38.487 -0.812 0.000 0.974 55 N HN 0.247 8.339 8.380 -0.479 0.000 0.482 56 S N -2.006 113.046 115.700 -1.080 0.000 2.595 56 S HA 0.455 4.755 4.470 -0.469 -0.112 0.281 56 S C -1.689 172.834 174.600 -0.129 0.000 1.117 56 S CA -1.792 56.060 58.200 -0.580 0.000 0.873 56 S CB 3.420 66.288 63.200 -0.553 0.000 1.108 56 S HN -0.779 7.049 8.310 -0.709 0.056 0.477 57 I N 0.814 121.416 120.570 0.055 0.000 2.548 57 I HA 0.282 4.466 4.170 0.023 0.000 0.287 57 I C -1.759 174.284 176.117 -0.123 0.000 1.103 57 I CA -0.921 60.410 61.300 0.052 0.000 1.049 57 I CB 3.435 41.551 38.000 0.194 0.000 1.232 57 I HN 0.058 8.276 8.210 0.014 0.000 0.429 58 T N 10.030 124.495 114.554 -0.148 0.000 2.737 58 T HA 0.058 4.264 4.350 -0.241 0.000 0.296 58 T C -0.397 174.107 174.700 -0.328 0.000 0.922 58 T CA 0.149 62.120 62.100 -0.215 0.000 1.079 58 T CB -0.527 68.264 68.868 -0.128 0.000 0.892 58 T HN 0.340 8.519 8.240 -0.101 0.000 0.514 59 L N 7.860 128.731 121.223 -0.588 0.000 2.325 59 L HA 0.273 4.287 4.340 -0.544 0.000 0.279 59 L C -0.153 176.446 176.870 -0.452 0.000 1.054 59 L CA 0.039 54.458 54.840 -0.701 0.000 0.804 59 L CB 1.873 43.160 42.059 -1.286 0.000 1.200 59 L HN 0.993 8.651 8.230 -0.735 0.131 0.436 60 T N -1.929 112.451 114.554 -0.289 0.000 2.742 60 T HA 0.411 4.842 4.350 -0.111 -0.148 0.282 60 T C -0.414 174.234 174.700 -0.087 0.000 1.025 60 T CA -2.794 59.223 62.100 -0.138 0.000 1.020 60 T CB 2.735 71.550 68.868 -0.089 0.000 1.317 60 T HN 0.072 8.137 8.240 -0.293 0.000 0.538 61 N N -1.887 116.794 118.700 -0.032 0.000 2.696 61 N HA -0.401 4.344 4.740 0.009 0.000 0.256 61 N C -2.227 173.276 175.510 -0.011 0.000 1.031 61 N CA 1.473 54.519 53.050 -0.007 0.000 0.730 61 N CB -1.095 37.389 38.487 -0.004 0.000 0.894 61 N HN 0.125 8.493 8.380 -0.021 0.000 0.544 62 L N -3.481 117.750 121.223 0.012 0.000 2.410 62 L HA 0.244 4.536 4.340 -0.080 0.000 0.270 62 L C -1.146 175.837 176.870 0.189 0.000 0.983 62 L CA -1.832 53.006 54.840 -0.003 0.000 0.822 62 L CB 2.743 44.747 42.059 -0.091 0.000 1.285 62 L HN -0.929 7.324 8.230 0.039 0.000 0.409 63 N N 4.633 123.516 118.700 0.305 0.000 2.357 63 N HA -0.087 4.758 4.740 0.175 0.000 0.257 63 N C -2.369 173.312 175.510 0.284 0.000 1.250 63 N CA -0.508 52.711 53.050 0.282 0.000 0.862 63 N CB 0.633 39.294 38.487 0.290 0.000 1.066 63 N HN -0.101 8.466 8.380 0.313 0.000 0.468 64 P HA 0.102 4.725 4.420 0.150 -0.113 0.281 64 P C -0.077 177.251 177.300 0.048 0.000 1.252 64 P CA -0.248 62.919 63.100 0.112 0.000 0.778 64 P CB 0.819 32.562 31.700 0.072 0.000 0.895 65 G N 4.376 113.184 108.800 0.013 0.000 2.545 65 G HA2 -0.355 3.698 3.960 -0.053 0.000 0.279 65 G HA3 -0.355 3.585 3.960 -0.033 0.000 0.279 65 G C -1.379 173.448 174.900 -0.122 0.000 1.131 65 G CA 0.153 45.225 45.100 -0.047 0.000 1.100 65 G HN 0.316 8.472 8.290 0.035 0.155 0.525 66 T N -0.693 113.729 114.554 -0.221 0.000 2.886 66 T HA 0.072 4.215 4.350 -0.344 0.000 0.330 66 T C -2.306 172.034 174.700 -0.599 0.000 1.488 66 T CA -0.682 61.159 62.100 -0.432 0.000 1.054 66 T CB 2.620 71.155 68.868 -0.556 0.000 1.348 66 T HN -0.629 7.573 8.240 -0.182 -0.071 0.489 67 E N 3.236 123.091 120.200 -0.574 0.000 2.229 67 E HA 0.185 4.461 4.350 -0.369 -0.147 0.283 67 E C -1.505 174.769 176.600 -0.543 0.000 1.030 67 E CA -0.623 55.504 56.400 -0.455 0.000 0.836 67 E CB 0.700 30.212 29.700 -0.314 0.000 1.068 67 E HN 0.257 8.299 8.360 -0.529 0.000 0.401 68 Y N 2.882 123.099 120.300 -0.138 0.000 2.328 68 Y HA 0.081 4.576 4.550 -0.092 0.000 0.336 68 Y C -1.110 174.743 175.900 -0.078 0.000 0.960 68 Y CA -1.296 56.760 58.100 -0.074 0.000 1.134 68 Y CB 2.337 40.838 38.460 0.067 0.000 1.166 68 Y HN -0.082 7.979 8.280 -0.190 0.105 0.464 69 V N 5.630 125.520 119.914 -0.039 0.000 2.455 69 V HA -0.020 4.218 4.120 0.019 -0.106 0.273 69 V C -0.993 175.174 176.094 0.122 0.000 1.045 69 V CA -0.383 61.872 62.300 -0.075 0.000 0.976 69 V CB -0.288 31.340 31.823 -0.326 0.000 0.993 69 V HN 0.769 8.757 8.190 -0.182 0.093 0.475 70 V N 9.674 129.714 119.914 0.210 0.000 2.384 70 V HA 0.458 4.949 4.120 0.329 -0.173 0.287 70 V C -0.909 175.246 176.094 0.101 0.000 1.020 70 V CA -1.742 60.713 62.300 0.258 0.000 0.850 70 V CB 1.989 34.024 31.823 0.353 0.000 0.987 70 V HN 0.003 8.303 8.190 0.184 0.000 0.436 71 S N 7.503 123.250 115.700 0.080 0.000 2.422 71 S HA 0.322 4.728 4.470 -0.106 0.000 0.308 71 S C -1.553 172.959 174.600 -0.148 0.000 1.097 71 S CA -1.195 56.973 58.200 -0.055 0.000 1.099 71 S CB 0.424 63.605 63.200 -0.031 0.000 0.976 71 S HN 1.152 9.435 8.310 0.150 0.116 0.471 72 I N 6.107 126.512 120.570 -0.274 0.000 2.325 72 I HA 0.449 4.563 4.170 -0.360 -0.159 0.291 72 I C -1.115 174.767 176.117 -0.392 0.000 1.019 72 I CA -1.456 59.608 61.300 -0.392 0.000 1.302 72 I CB -0.322 37.339 38.000 -0.566 0.000 1.401 72 I HN 0.016 8.001 8.210 -0.313 0.038 0.485 73 I N 6.822 127.164 120.570 -0.380 0.000 2.404 73 I HA 0.197 4.155 4.170 -0.353 0.000 0.293 73 I C -2.114 173.653 176.117 -0.584 0.000 0.992 73 I CA -2.268 58.807 61.300 -0.375 0.000 1.149 73 I CB 2.474 40.334 38.000 -0.234 0.000 1.315 73 I HN 1.171 9.063 8.210 -0.333 0.119 0.446 74 A N 6.462 128.870 122.820 -0.687 0.000 2.295 74 A HA 0.246 3.589 4.320 -1.628 0.000 0.318 74 A C -1.123 176.266 177.584 -0.325 0.000 1.134 74 A CA -1.373 50.085 52.037 -0.965 0.000 0.827 74 A CB 1.978 20.438 19.000 -0.900 0.000 1.136 74 A HN 0.414 8.261 8.150 -0.505 0.000 0.493 75 V N -3.973 115.885 119.914 -0.094 0.000 2.817 75 V HA 0.195 4.298 4.120 -0.028 0.000 0.303 75 V C -2.172 173.976 176.094 0.089 0.000 1.151 75 V CA -0.840 61.461 62.300 0.002 0.000 0.929 75 V CB 2.607 34.428 31.823 -0.003 0.000 1.030 75 V HN -0.278 7.937 8.190 0.042 0.000 0.427 76 N N 5.043 123.781 118.700 0.064 0.000 2.714 76 N HA 0.130 5.011 4.740 0.103 -0.079 0.298 76 N C 0.520 176.060 175.510 0.050 0.000 1.298 76 N CA -1.571 51.524 53.050 0.075 0.000 1.007 76 N CB -0.135 38.390 38.487 0.063 0.000 1.318 76 N HN 0.463 8.864 8.380 0.035 0.000 0.516 77 G N 2.421 111.250 108.800 0.047 0.000 4.933 77 G HA2 -0.389 3.591 3.960 0.034 0.000 0.285 77 G HA3 -0.389 3.589 3.960 0.030 0.000 0.285 77 G C -0.160 174.751 174.900 0.020 0.000 1.596 77 G CA 0.982 46.102 45.100 0.032 0.000 1.081 77 G HN 0.192 8.436 8.290 0.056 0.079 0.710 78 R N 1.887 122.396 120.500 0.015 0.000 2.437 78 R HA 0.265 4.607 4.340 0.004 0.000 0.257 78 R C -0.032 176.270 176.300 0.003 0.000 0.927 78 R CA -0.080 56.024 56.100 0.007 0.000 1.078 78 R CB 0.461 30.765 30.300 0.006 0.000 1.161 78 R HN -0.093 8.188 8.270 0.018 0.000 0.529 79 E N 0.533 120.738 120.200 0.007 0.000 2.961 79 E HA 0.098 4.447 4.350 -0.002 0.000 0.254 79 E C -0.889 175.706 176.600 -0.009 0.000 1.192 79 E CA -1.171 55.230 56.400 0.002 0.000 1.069 79 E CB 1.452 31.158 29.700 0.011 0.000 1.338 79 E HN -0.400 7.917 8.360 0.015 0.052 0.596 80 E N -2.904 117.286 120.200 -0.016 0.000 2.391 80 E HA 0.278 4.598 4.350 -0.050 0.000 0.256 80 E C -1.505 175.066 176.600 -0.048 0.000 0.975 80 E CA -1.196 55.179 56.400 -0.041 0.000 0.881 80 E CB 3.338 33.011 29.700 -0.046 0.000 1.728 80 E HN 0.068 8.422 8.360 -0.010 0.000 0.446 81 S N -1.717 113.935 115.700 -0.080 0.000 2.669 81 S HA 0.307 4.748 4.470 -0.048 0.000 0.266 81 S C -2.690 171.846 174.600 -0.106 0.000 1.149 81 S CA -1.233 56.918 58.200 -0.081 0.000 0.842 81 S CB 0.478 63.621 63.200 -0.095 0.000 1.160 81 S HN -0.048 8.205 8.310 -0.095 0.000 0.487 82 P HA 0.281 4.648 4.420 -0.087 0.000 0.281 82 P C -2.030 175.177 177.300 -0.155 0.000 1.252 82 P CA -1.675 61.367 63.100 -0.098 0.000 0.778 82 P CB -0.511 31.152 31.700 -0.061 0.000 0.895 83 P HA 0.030 4.449 4.420 -0.263 -0.158 0.279 83 P C -1.000 176.177 177.300 -0.206 0.000 1.318 83 P CA -0.938 62.041 63.100 -0.202 0.000 0.819 83 P CB 0.445 32.050 31.700 -0.159 0.000 0.927 84 L N 7.119 128.183 121.223 -0.265 0.000 2.415 84 L HA 0.145 4.358 4.340 -0.211 0.000 0.269 84 L C -1.546 175.071 176.870 -0.421 0.000 1.244 84 L CA -0.767 53.902 54.840 -0.286 0.000 1.113 84 L CB -1.069 40.839 42.059 -0.252 0.000 1.352 84 L HN 0.340 8.329 8.230 -0.318 0.050 0.433 85 I N 4.493 124.873 120.570 -0.316 0.000 2.612 85 I HA 0.311 4.505 4.170 -0.308 -0.209 0.295 85 I C 0.275 176.164 176.117 -0.379 0.000 1.011 85 I CA -0.466 60.658 61.300 -0.293 0.000 1.326 85 I CB 1.156 39.080 38.000 -0.128 0.000 1.427 85 I HN 0.001 8.050 8.210 -0.226 0.026 0.537 86 G N 3.986 112.604 108.800 -0.305 0.000 2.870 86 G HA2 0.389 4.332 3.960 -0.028 0.000 0.299 86 G HA3 0.389 4.300 3.960 -0.083 0.000 0.299 86 G C -2.871 172.110 174.900 0.135 0.000 1.324 86 G CA -0.433 44.622 45.100 -0.076 0.000 0.808 86 G HN 0.770 8.834 8.290 -0.190 0.112 0.535 87 Q N -1.408 118.529 119.800 0.228 0.000 2.281 87 Q HA 0.297 4.828 4.340 0.106 -0.128 0.263 87 Q C -1.206 174.846 176.000 0.086 0.000 0.989 87 Q CA -0.742 55.132 55.803 0.118 0.000 0.852 87 Q CB 3.479 32.245 28.738 0.046 0.000 1.337 87 Q HN 0.080 8.551 8.270 0.334 0.000 0.418 88 Q N 1.782 121.583 119.800 0.002 0.000 3.353 88 Q HA 0.384 4.680 4.340 -0.074 0.000 0.302 88 Q C -2.252 173.619 176.000 -0.215 0.000 0.991 88 Q CA -1.939 53.790 55.803 -0.124 0.000 0.827 88 Q CB 3.349 31.941 28.738 -0.244 0.000 1.694 88 Q HN 0.333 8.610 8.270 0.011 0.000 0.458 89 A N -0.989 121.647 122.820 -0.306 0.000 2.540 89 A HA 0.461 4.752 4.320 -0.316 -0.160 0.297 89 A C -1.401 176.030 177.584 -0.256 0.000 1.056 89 A CA -0.428 51.442 52.037 -0.278 0.000 0.700 89 A CB 2.900 21.780 19.000 -0.201 0.000 1.280 89 A HN -0.074 7.861 8.150 -0.357 0.000 0.398 90 T N 2.866 117.322 114.554 -0.163 0.000 2.901 90 T HA 0.049 4.399 4.350 0.000 0.000 0.301 90 T C 0.467 175.161 174.700 -0.011 0.000 1.012 90 T CA -0.769 61.334 62.100 0.006 0.000 1.135 90 T CB 0.174 69.176 68.868 0.223 0.000 0.936 90 T HN 0.828 8.824 8.240 -0.222 0.110 0.539 91 V N 2.961 122.890 119.914 0.024 0.000 3.367 91 V HA -0.247 3.871 4.120 -0.004 0.000 0.304 91 V C 0.016 176.121 176.094 0.019 0.000 1.131 91 V CA 1.545 63.856 62.300 0.019 0.000 1.233 91 V CB 0.376 32.226 31.823 0.045 0.000 1.021 91 V HN 0.075 8.299 8.190 0.057 0.000 0.497 92 S N -0.255 115.453 115.700 0.013 0.000 2.616 92 S HA -0.060 4.411 4.470 0.002 0.000 0.277 92 S C -0.620 173.993 174.600 0.023 0.000 1.234 92 S CA 0.125 58.331 58.200 0.009 0.000 1.028 92 S CB 1.093 64.294 63.200 0.002 0.000 0.988 92 S HN -0.032 8.287 8.310 0.015 0.000 0.522 93 D N 3.013 123.420 120.400 0.011 0.000 2.323 93 D HA 0.090 4.740 4.640 0.017 0.000 0.218 93 D C 0.047 176.345 176.300 -0.002 0.000 0.973 93 D CA 1.131 55.134 54.000 0.004 0.000 0.890 93 D CB 0.833 41.625 40.800 -0.014 0.000 1.011 93 D HN 0.170 8.541 8.370 0.002 0.000 0.499 94 I N 0.953 121.514 120.570 -0.016 0.000 2.575 94 I HA 0.147 4.281 4.170 -0.060 0.000 0.285 94 I C -1.922 174.198 176.117 0.006 0.000 1.085 94 I CA -1.799 59.481 61.300 -0.034 0.000 1.403 94 I CB 0.102 38.070 38.000 -0.054 0.000 1.409 94 I HN -0.467 7.733 8.210 -0.017 0.000 0.557 95 P HA 0.193 4.703 4.420 0.149 0.000 0.333 95 P C -1.578 175.766 177.300 0.072 0.000 1.315 95 P CA -0.741 62.415 63.100 0.094 0.000 0.746 95 P CB 0.877 32.626 31.700 0.082 0.000 1.575 96 R N -5.184 115.395 120.500 0.132 0.000 2.709 96 R HA 0.038 4.409 4.340 0.052 0.000 0.270 96 R C -2.343 174.027 176.300 0.117 0.000 1.038 96 R CA -0.199 55.952 56.100 0.086 0.000 0.872 96 R CB 1.871 32.204 30.300 0.055 0.000 1.259 96 R HN -0.043 8.367 8.270 0.233 0.000 0.473 97 D N -2.098 118.350 120.400 0.081 0.000 3.051 97 D HA -0.263 4.411 4.640 0.056 0.000 0.218 97 D C -1.676 174.692 176.300 0.113 0.000 1.129 97 D CA 0.783 54.830 54.000 0.079 0.000 0.868 97 D CB -0.568 40.271 40.800 0.066 0.000 1.100 97 D HN 0.364 8.767 8.370 0.056 0.000 0.429 98 L N -0.519 120.778 121.223 0.123 0.000 2.704 98 L HA -0.269 4.374 4.340 0.249 -0.153 0.279 98 L C -1.171 175.768 176.870 0.114 0.000 1.147 98 L CA 1.397 56.327 54.840 0.150 0.000 0.994 98 L CB -0.832 41.274 42.059 0.077 0.000 1.332 98 L HN -0.334 7.928 8.230 0.092 0.023 0.471 99 E N 2.952 123.224 120.200 0.120 0.000 2.433 99 E HA 0.277 4.689 4.350 0.104 0.000 0.273 99 E C -2.668 173.993 176.600 0.101 0.000 0.950 99 E CA -2.634 53.825 56.400 0.098 0.000 0.796 99 E CB 3.011 32.753 29.700 0.070 0.000 1.330 99 E HN -0.412 8.031 8.360 0.139 0.000 0.455 100 V N 0.896 120.880 119.914 0.116 0.000 2.617 100 V HA 0.596 5.022 4.120 0.080 -0.258 0.298 100 V C -0.078 176.064 176.094 0.080 0.000 1.048 100 V CA -1.889 60.479 62.300 0.113 0.000 0.964 100 V CB 1.524 33.480 31.823 0.222 0.000 1.004 100 V HN 0.247 8.515 8.190 0.130 0.000 0.466 101 I N 0.539 121.139 120.570 0.050 0.000 4.338 101 I HA 0.276 4.465 4.170 0.032 0.000 0.329 101 I C -1.141 174.992 176.117 0.027 0.000 1.378 101 I CA -1.022 60.294 61.300 0.027 0.000 1.170 101 I CB 1.353 39.352 38.000 -0.003 0.000 1.206 101 I HN 0.341 8.574 8.210 0.039 0.000 0.432 102 A N 1.378 124.221 122.820 0.038 0.000 2.547 102 A HA 0.304 4.644 4.320 0.034 0.000 0.279 102 A C -1.647 175.971 177.584 0.057 0.000 1.088 102 A CA 0.256 52.312 52.037 0.033 0.000 0.796 102 A CB 1.507 20.509 19.000 0.004 0.000 1.308 102 A HN -0.607 7.571 8.150 0.047 0.000 0.415 103 S N 5.037 120.797 115.700 0.100 0.000 2.543 103 S HA 0.237 4.816 4.470 0.182 0.000 0.299 103 S C -0.486 174.174 174.600 0.100 0.000 1.125 103 S CA -0.317 57.991 58.200 0.179 0.000 1.098 103 S CB 0.171 63.534 63.200 0.272 0.000 1.063 103 S HN 0.193 8.554 8.310 0.084 0.000 0.493 104 T N 4.241 118.825 114.554 0.049 0.000 2.849 104 T HA 0.286 4.651 4.350 0.024 0.000 0.284 104 T C 0.402 175.118 174.700 0.025 0.000 1.004 104 T CA -2.938 59.176 62.100 0.023 0.000 1.021 104 T CB -0.483 68.384 68.868 -0.001 0.000 1.013 104 T HN 0.365 8.534 8.240 0.022 0.083 0.527 105 P HA 0.001 4.431 4.420 0.016 0.000 0.239 105 P C -1.066 176.230 177.300 -0.008 0.000 1.184 105 P CA 1.176 64.281 63.100 0.008 0.000 0.760 105 P CB 0.015 31.717 31.700 0.005 0.000 0.884 106 T N -10.531 104.014 114.554 -0.015 0.000 3.407 106 T HA 0.181 4.512 4.350 -0.032 0.000 0.308 106 T C -1.350 173.332 174.700 -0.030 0.000 0.919 106 T CA -0.564 61.521 62.100 -0.026 0.000 0.960 106 T CB 1.111 69.967 68.868 -0.019 0.000 1.193 106 T HN -0.416 7.723 8.240 -0.011 0.094 0.568 107 S N -0.485 115.190 115.700 -0.041 0.000 2.595 107 S HA 0.497 5.135 4.470 -0.034 -0.188 0.270 107 S C -2.767 171.770 174.600 -0.106 0.000 1.145 107 S CA -0.193 57.974 58.200 -0.056 0.000 0.825 107 S CB 1.921 65.097 63.200 -0.039 0.000 1.107 107 S HN -0.591 7.574 8.310 -0.034 0.125 0.461 108 L N -2.432 118.694 121.223 -0.162 0.000 2.376 108 L HA 0.987 5.503 4.340 -0.112 -0.244 0.258 108 L C -1.582 175.216 176.870 -0.121 0.000 1.013 108 L CA -1.881 52.838 54.840 -0.202 0.000 0.822 108 L CB 3.958 45.694 42.059 -0.538 0.000 1.388 108 L HN -0.332 7.689 8.230 -0.145 0.121 0.413 109 L N 0.631 121.817 121.223 -0.062 0.000 2.280 109 L HA 0.449 4.887 4.340 -0.033 -0.118 0.287 109 L C -0.628 176.243 176.870 0.002 0.000 1.023 109 L CA -1.200 53.622 54.840 -0.030 0.000 0.819 109 L CB 1.776 43.821 42.059 -0.023 0.000 1.212 109 L HN 0.109 8.225 8.230 -0.037 0.091 0.420 110 I N 0.574 121.173 120.570 0.049 0.000 2.428 110 I HA 0.826 5.237 4.170 0.107 -0.177 0.296 110 I C -1.041 175.141 176.117 0.108 0.000 0.985 110 I CA -2.170 59.216 61.300 0.142 0.000 1.260 110 I CB 1.464 39.622 38.000 0.263 0.000 1.389 110 I HN 0.773 9.016 8.210 0.056 0.000 0.484 111 S N 2.204 117.965 115.700 0.101 0.000 2.575 111 S HA 0.681 5.006 4.470 -0.505 -0.158 0.278 111 S C -1.300 173.327 174.600 0.045 0.000 1.139 111 S CA -1.044 57.071 58.200 -0.142 0.000 0.954 111 S CB 2.873 65.984 63.200 -0.149 0.000 1.054 111 S HN 0.304 8.705 8.310 0.153 0.000 0.483 112 W N 1.113 122.379 121.300 -0.057 0.000 3.033 112 W HA 0.650 5.380 4.660 -0.033 -0.090 0.336 112 W C -1.552 174.945 176.519 -0.038 0.000 1.173 112 W CA -2.057 55.260 57.345 -0.046 0.000 1.185 112 W CB 2.284 31.708 29.460 -0.059 0.000 1.425 112 W HN 0.815 8.194 8.180 -1.133 0.121 0.536 113 E N 1.012 121.299 120.200 0.145 0.000 2.442 113 E HA 0.037 4.373 4.350 -0.024 0.000 0.262 113 E C -0.990 175.690 176.600 0.134 0.000 1.004 113 E CA -0.546 55.894 56.400 0.065 0.000 0.928 113 E CB 0.220 29.967 29.700 0.079 0.000 0.937 113 E HN 0.536 8.901 8.360 0.195 0.111 0.446 114 P HA 0.225 4.741 4.420 0.161 0.000 0.281 114 P C -2.356 175.017 177.300 0.123 0.000 1.286 114 P CA -1.919 61.235 63.100 0.090 0.000 0.772 114 P CB -0.518 31.187 31.700 0.009 0.000 0.862 115 P HA 0.069 4.550 4.420 0.101 0.000 0.280 115 P C -0.152 177.211 177.300 0.105 0.000 1.244 115 P CA -1.100 62.079 63.100 0.131 0.000 0.784 115 P CB 0.971 32.762 31.700 0.151 0.000 0.913 116 A N 5.062 127.927 122.820 0.074 0.000 3.004 116 A HA 0.097 4.456 4.320 0.065 0.000 0.254 116 A C -1.526 176.101 177.584 0.072 0.000 1.857 116 A CA 0.027 52.103 52.037 0.065 0.000 1.460 116 A CB -1.678 17.351 19.000 0.048 0.000 0.963 116 A HN 0.443 8.631 8.150 0.062 0.000 0.624 117 V N -4.122 115.842 119.914 0.084 0.000 3.087 117 V HA 0.398 4.560 4.120 0.071 0.000 0.306 117 V C -1.528 174.613 176.094 0.079 0.000 1.187 117 V CA -1.917 60.428 62.300 0.075 0.000 0.999 117 V CB 3.763 35.624 31.823 0.063 0.000 1.049 117 V HN -0.036 8.133 8.190 0.100 0.081 0.431 118 S N 4.001 119.738 115.700 0.061 0.000 3.072 118 S HA 0.120 4.638 4.470 0.080 0.000 0.306 118 S C -0.769 173.852 174.600 0.036 0.000 1.207 118 S CA -0.122 58.115 58.200 0.061 0.000 1.008 118 S CB -1.077 62.153 63.200 0.049 0.000 1.390 118 S HN 0.168 8.511 8.310 0.054 0.000 0.523 119 V N 5.696 125.640 119.914 0.049 0.000 2.521 119 V HA -0.124 3.900 4.120 -0.160 0.000 0.286 119 V C 0.466 176.528 176.094 -0.054 0.000 1.034 119 V CA -0.294 61.952 62.300 -0.090 0.000 1.045 119 V CB -0.468 31.271 31.823 -0.141 0.000 0.974 119 V HN -0.433 7.826 8.190 0.115 0.000 0.480 120 R N 6.905 127.352 120.500 -0.089 0.000 2.062 120 R HA -0.081 4.311 4.340 0.087 0.000 0.226 120 R C -0.118 176.272 176.300 0.150 0.000 1.125 120 R CA 1.888 58.022 56.100 0.056 0.000 0.966 120 R CB 0.705 31.065 30.300 0.101 0.000 0.861 120 R HN 0.111 8.290 8.270 -0.153 0.000 0.433 121 Y N -5.437 114.749 120.300 -0.190 0.000 2.741 121 Y HA 0.268 5.000 4.550 0.193 -0.066 0.339 121 Y C -3.044 172.663 175.900 -0.322 0.000 1.226 121 Y CA -1.179 56.886 58.100 -0.058 0.000 1.072 121 Y CB 1.742 40.230 38.460 0.046 0.000 1.331 121 Y HN -0.564 7.499 8.280 -0.361 0.000 0.453 122 Y N -2.012 118.190 120.300 -0.163 0.000 2.462 122 Y HA 0.315 4.611 4.550 -0.579 -0.093 0.346 122 Y C -1.112 174.685 175.900 -0.173 0.000 0.976 122 Y CA -1.867 56.019 58.100 -0.356 0.000 1.044 122 Y CB 3.719 42.022 38.460 -0.262 0.000 1.230 122 Y HN -0.162 8.545 8.280 0.711 0.000 0.455 123 R N 1.183 121.621 120.500 -0.102 0.000 2.287 123 R HA 0.464 4.970 4.340 -0.025 -0.180 0.316 123 R C -0.680 175.485 176.300 -0.226 0.000 1.050 123 R CA -0.992 55.069 56.100 -0.064 0.000 0.983 123 R CB 0.428 30.741 30.300 0.021 0.000 1.140 123 R HN 0.030 8.080 8.270 -0.192 0.104 0.528 124 I N 6.561 126.744 120.570 -0.645 0.000 2.677 124 I HA 0.635 4.884 4.170 -0.108 -0.144 0.305 124 I C -0.529 175.308 176.117 -0.466 0.000 0.988 124 I CA -0.863 60.095 61.300 -0.571 0.000 1.260 124 I CB 2.113 39.622 38.000 -0.817 0.000 1.410 124 I HN 0.501 8.083 8.210 -1.047 0.000 0.523 125 T N 1.354 115.858 114.554 -0.083 0.000 2.829 125 T HA 0.558 5.100 4.350 0.108 -0.127 0.280 125 T C -0.329 174.469 174.700 0.162 0.000 0.999 125 T CA -2.811 59.336 62.100 0.079 0.000 0.983 125 T CB 1.549 70.481 68.868 0.107 0.000 0.968 125 T HN 0.918 9.045 8.240 0.020 0.125 0.446 126 Y N 3.676 124.085 120.300 0.183 0.000 2.411 126 Y HA -0.129 4.585 4.550 0.273 0.000 0.333 126 Y C 0.238 176.173 175.900 0.058 0.000 1.186 126 Y CA 1.914 60.137 58.100 0.204 0.000 1.381 126 Y CB 1.494 40.094 38.460 0.233 0.000 1.273 126 Y HN 1.054 9.569 8.280 0.579 0.112 0.546 127 G N 2.137 111.017 108.800 0.133 0.000 2.800 127 G HA2 0.269 4.197 3.960 -0.053 0.000 0.340 127 G HA3 0.269 4.285 3.960 0.002 -0.055 0.340 127 G C -2.119 172.378 174.900 -0.671 0.000 1.089 127 G CA -0.811 44.234 45.100 -0.091 0.000 1.144 127 G HN 0.427 8.870 8.290 0.256 0.000 0.461 128 E N 6.667 126.488 120.200 -0.630 0.000 2.179 128 E HA 0.343 3.527 4.350 -1.943 0.000 0.275 128 E C -0.362 176.028 176.600 -0.351 0.000 0.945 128 E CA -1.228 54.633 56.400 -0.898 0.000 0.792 128 E CB 2.416 31.847 29.700 -0.449 0.000 1.125 128 E HN -0.344 7.839 8.360 -0.295 0.000 0.397 129 T N 2.218 116.642 114.554 -0.217 0.000 2.925 129 T HA 0.009 4.322 4.350 -0.061 0.000 0.232 129 T C 1.397 176.080 174.700 -0.027 0.000 1.055 129 T CA 1.305 63.369 62.100 -0.060 0.000 1.419 129 T CB 0.306 69.184 68.868 0.016 0.000 1.094 129 T HN -0.089 8.019 8.240 -0.219 0.000 0.423 130 G N 2.093 110.900 108.800 0.011 0.000 4.464 130 G HA2 0.276 4.239 3.960 0.006 0.000 0.297 130 G HA3 0.276 4.251 3.960 0.025 0.000 0.297 130 G C -0.692 174.227 174.900 0.032 0.000 1.342 130 G CA -0.911 44.200 45.100 0.018 0.000 1.335 130 G HN 0.158 8.470 8.290 0.036 0.000 0.609 131 G N 0.623 109.438 108.800 0.025 0.000 2.658 131 G HA2 0.099 4.101 3.960 0.071 0.000 0.217 131 G HA3 0.099 4.093 3.960 0.057 0.000 0.217 131 G C -0.398 174.519 174.900 0.029 0.000 1.319 131 G CA 0.229 45.358 45.100 0.048 0.000 0.885 131 G HN -0.444 7.785 8.290 -0.005 0.058 0.553 132 N N -1.455 117.254 118.700 0.015 0.000 2.425 132 N HA 0.036 4.782 4.740 0.010 0.000 0.237 132 N C -1.324 174.188 175.510 0.003 0.000 1.406 132 N CA 0.084 53.139 53.050 0.010 0.000 1.198 132 N CB -0.201 38.293 38.487 0.012 0.000 1.331 132 N HN 0.048 8.433 8.380 0.008 0.000 0.550 133 S N 0.009 115.707 115.700 -0.002 0.000 2.692 133 S HA 0.154 4.623 4.470 -0.002 0.000 0.266 133 S C -2.600 171.995 174.600 -0.009 0.000 1.012 133 S CA -0.574 57.623 58.200 -0.004 0.000 0.903 133 S CB 0.253 63.452 63.200 -0.002 0.000 1.164 133 S HN -0.555 7.752 8.310 -0.005 0.000 0.472 134 P HA 0.235 4.649 4.420 -0.009 0.000 0.297 134 P C -0.782 176.523 177.300 0.008 0.000 1.303 134 P CA -0.798 62.300 63.100 -0.002 0.000 0.753 134 P CB 0.383 32.084 31.700 0.002 0.000 1.281 135 V N -4.610 115.316 119.914 0.021 0.000 2.928 135 V HA -0.146 4.184 4.120 0.063 -0.172 0.307 135 V C -0.569 175.585 176.094 0.101 0.000 1.105 135 V CA -0.107 62.232 62.300 0.065 0.000 1.223 135 V CB 0.395 32.260 31.823 0.070 0.000 0.930 135 V HN -0.178 8.021 8.190 0.015 0.000 0.499 136 Q N 4.403 124.328 119.800 0.209 0.000 2.372 136 Q HA 0.192 4.601 4.340 0.115 0.000 0.259 136 Q C -0.886 175.310 176.000 0.326 0.000 0.993 136 Q CA -1.452 54.480 55.803 0.216 0.000 0.854 136 Q CB 1.454 30.266 28.738 0.123 0.000 1.231 136 Q HN -0.181 8.229 8.270 0.313 0.047 0.462 137 E N 6.275 126.571 120.200 0.160 0.000 2.259 137 E HA 0.496 5.002 4.350 0.008 -0.151 0.281 137 E C -0.970 175.737 176.600 0.178 0.000 1.037 137 E CA -0.930 55.511 56.400 0.068 0.000 0.854 137 E CB 0.639 30.301 29.700 -0.062 0.000 1.051 137 E HN 0.355 8.772 8.360 0.096 0.000 0.409 138 F N 3.065 123.122 119.950 0.178 0.000 2.556 138 F HA 0.472 5.079 4.527 0.133 0.000 0.314 138 F C -1.574 174.336 175.800 0.184 0.000 1.106 138 F CA -2.130 55.978 58.000 0.180 0.000 0.911 138 F CB 2.366 41.529 39.000 0.271 0.000 1.190 138 F HN 1.017 8.983 8.300 -0.362 0.116 0.448 139 T N 0.222 114.980 114.554 0.340 0.000 2.860 139 T HA 0.024 4.703 4.350 0.349 -0.120 0.299 139 T C -0.587 174.419 174.700 0.510 0.000 1.045 139 T CA -1.224 61.076 62.100 0.334 0.000 1.071 139 T CB 0.541 69.479 68.868 0.116 0.000 0.985 139 T HN 0.117 8.547 8.240 0.318 0.000 0.537 140 V N 1.968 122.214 119.914 0.553 0.000 2.487 140 V HA 0.451 4.886 4.120 0.524 0.000 0.298 140 V C -1.260 175.134 176.094 0.501 0.000 1.028 140 V CA -3.768 58.856 62.300 0.540 0.000 0.860 140 V CB 2.961 35.098 31.823 0.524 0.000 0.991 140 V HN 0.194 8.755 8.190 0.735 0.071 0.427 141 P HA 0.160 4.738 4.420 0.264 0.000 0.246 141 P C -0.352 177.130 177.300 0.304 0.000 1.686 141 P CA -0.831 62.436 63.100 0.278 0.000 0.867 141 P CB -1.659 30.150 31.700 0.182 0.000 1.733 142 G N -0.780 108.292 108.800 0.453 0.000 2.439 142 G HA2 -0.400 3.964 3.960 0.673 0.000 0.305 142 G HA3 -0.400 3.839 3.960 0.465 0.000 0.305 142 G C 0.607 175.663 174.900 0.260 0.000 0.966 142 G CA 0.865 46.253 45.100 0.481 0.000 0.890 142 G HN -0.323 8.207 8.290 0.589 0.114 0.513 143 S N -2.098 113.721 115.700 0.198 0.000 2.374 143 S HA -0.255 4.275 4.470 0.099 0.000 0.227 143 S C 0.173 174.800 174.600 0.045 0.000 1.037 143 S CA 1.806 60.068 58.200 0.104 0.000 1.024 143 S CB 0.080 63.329 63.200 0.082 0.000 0.861 143 S HN 0.174 8.588 8.310 0.237 0.038 0.456 144 K N -4.710 115.693 120.400 0.004 0.000 3.417 144 K HA 0.092 4.385 4.320 -0.044 0.000 0.375 144 K C -1.746 174.650 176.600 -0.340 0.000 1.013 144 K CA -0.795 55.424 56.287 -0.113 0.000 0.769 144 K CB 0.604 33.013 32.500 -0.152 0.000 1.443 144 K HN -0.984 7.284 8.250 0.045 0.009 0.474 145 S N -2.592 112.778 115.700 -0.550 0.000 2.603 145 S HA -0.154 3.561 4.470 -1.259 0.000 0.229 145 S C -0.975 172.282 174.600 -2.238 0.000 0.972 145 S CA 1.402 58.841 58.200 -1.268 0.000 0.935 145 S CB 0.019 62.747 63.200 -0.788 0.000 0.769 145 S HN 0.191 8.273 8.310 -0.379 0.000 0.536 146 T N -2.184 111.610 114.554 -1.266 0.000 2.824 146 T HA 0.551 4.333 4.350 -1.166 -0.132 0.282 146 T C -1.467 173.007 174.700 -0.376 0.000 0.993 146 T CA -2.224 59.336 62.100 -0.899 0.000 0.967 146 T CB 2.231 70.847 68.868 -0.420 0.000 0.960 146 T HN -0.700 7.000 8.240 -0.762 0.083 0.441 147 A N 4.280 127.139 122.820 0.064 0.000 2.346 147 A HA 0.408 4.827 4.320 0.165 0.000 0.313 147 A C -1.865 175.794 177.584 0.125 0.000 1.140 147 A CA -2.245 49.949 52.037 0.262 0.000 0.826 147 A CB 2.709 22.054 19.000 0.575 0.000 1.332 147 A HN 0.191 8.399 8.150 0.248 0.091 0.457 148 T N -1.026 113.554 114.554 0.043 0.000 2.927 148 T HA 0.416 4.844 4.350 -0.046 -0.106 0.281 148 T C -0.677 173.899 174.700 -0.208 0.000 0.998 148 T CA -1.472 60.588 62.100 -0.068 0.000 1.019 148 T CB 1.225 70.047 68.868 -0.077 0.000 1.061 148 T HN 0.158 8.437 8.240 0.065 0.000 0.518 149 I N 2.797 123.253 120.570 -0.191 0.000 2.917 149 I HA 0.183 4.071 4.170 -0.470 0.000 0.292 149 I C -1.651 174.501 176.117 0.058 0.000 1.510 149 I CA -1.755 59.399 61.300 -0.243 0.000 0.858 149 I CB -0.620 37.174 38.000 -0.344 0.000 1.862 149 I HN 0.081 8.215 8.210 -0.127 0.000 0.615 150 N N 3.831 122.568 118.700 0.061 0.000 2.318 150 N HA 0.142 5.071 4.740 0.017 -0.179 0.283 150 N C 0.720 176.251 175.510 0.034 0.000 1.306 150 N CA -0.292 52.780 53.050 0.038 0.000 0.941 150 N CB 0.434 38.901 38.487 -0.033 0.000 1.059 150 N HN -0.190 8.159 8.380 -0.052 0.000 0.496 151 N N -1.614 117.038 118.700 -0.081 0.000 2.678 151 N HA -0.366 4.300 4.740 -0.123 0.000 0.249 151 N C -1.220 174.177 175.510 -0.188 0.000 1.119 151 N CA 1.147 54.084 53.050 -0.189 0.000 0.718 151 N CB -0.793 37.484 38.487 -0.349 0.000 1.060 151 N HN 0.162 8.507 8.380 -0.060 0.000 0.552 152 I N -3.230 117.322 120.570 -0.028 0.000 2.797 152 I HA -0.016 4.256 4.170 0.169 0.000 0.310 152 I C -0.889 175.224 176.117 -0.006 0.000 0.990 152 I CA -0.862 60.456 61.300 0.031 0.000 1.228 152 I CB 1.809 39.777 38.000 -0.054 0.000 1.406 152 I HN -0.729 7.432 8.210 -0.010 0.042 0.534 153 K N 5.046 125.463 120.400 0.027 0.000 2.376 153 K HA 0.532 4.871 4.320 0.032 0.000 0.257 153 K C -2.420 174.189 176.600 0.014 0.000 0.939 153 K CA -3.920 52.407 56.287 0.067 0.000 0.809 153 K CB 2.013 34.621 32.500 0.179 0.000 1.121 153 K HN -0.190 8.087 8.250 0.044 0.000 0.425 154 P HA 0.048 4.460 4.420 -0.012 0.000 0.276 154 P C -0.274 177.060 177.300 0.056 0.000 1.244 154 P CA -0.222 62.886 63.100 0.014 0.000 0.801 154 P CB 0.850 32.556 31.700 0.009 0.000 1.006 155 G N -0.756 108.078 108.800 0.057 0.000 2.545 155 G HA2 -0.266 3.724 3.960 0.050 0.000 0.279 155 G HA3 -0.266 3.728 3.960 0.057 0.000 0.279 155 G C -1.726 173.239 174.900 0.107 0.000 1.131 155 G CA 0.106 45.245 45.100 0.066 0.000 1.100 155 G HN -0.029 8.155 8.290 0.042 0.132 0.525 156 A N -1.180 121.723 122.820 0.138 0.000 2.436 156 A HA 0.062 4.458 4.320 0.127 0.000 0.295 156 A C -2.464 175.281 177.584 0.268 0.000 0.971 156 A CA -0.574 51.575 52.037 0.186 0.000 0.803 156 A CB 1.705 20.844 19.000 0.231 0.000 1.045 156 A HN -0.853 7.366 8.150 0.116 0.000 0.363 157 D N 0.857 121.369 120.400 0.187 0.000 2.370 157 D HA -0.146 4.596 4.640 0.171 0.000 0.235 157 D C -1.281 175.237 176.300 0.364 0.000 1.228 157 D CA 1.751 55.871 54.000 0.200 0.000 0.884 157 D CB 1.075 41.940 40.800 0.108 0.000 1.201 157 D HN -0.004 8.443 8.370 0.127 0.000 0.456 158 Y N -3.467 116.914 120.300 0.137 0.000 2.829 158 Y HA 0.560 5.355 4.550 0.167 -0.145 0.322 158 Y C -0.090 175.918 175.900 0.179 0.000 1.357 158 Y CA -0.462 57.758 58.100 0.200 0.000 1.081 158 Y CB 5.447 44.120 38.460 0.354 0.000 1.339 158 Y HN 0.391 8.858 8.280 0.312 0.000 0.469 159 T N 0.112 114.829 114.554 0.273 0.000 2.749 159 T HA 0.224 4.699 4.350 0.209 0.000 0.310 159 T C -2.489 172.307 174.700 0.161 0.000 1.496 159 T CA -0.040 62.168 62.100 0.179 0.000 1.006 159 T CB 3.587 72.498 68.868 0.072 0.000 1.457 159 T HN 0.511 8.835 8.240 0.276 0.082 0.497 160 I N -0.292 120.339 120.570 0.101 0.000 2.722 160 I HA 0.485 4.849 4.170 0.041 -0.169 0.292 160 I C -2.096 174.027 176.117 0.010 0.000 1.267 160 I CA -0.886 60.442 61.300 0.046 0.000 1.036 160 I CB 4.667 42.682 38.000 0.025 0.000 1.281 160 I HN 0.116 8.380 8.210 0.090 0.000 0.423 161 T N 7.278 121.832 114.554 0.000 0.000 2.921 161 T HA 0.784 5.278 4.350 -0.117 -0.215 0.297 161 T C -1.153 173.500 174.700 -0.077 0.000 1.013 161 T CA -1.037 61.029 62.100 -0.057 0.000 0.990 161 T CB 1.688 70.564 68.868 0.012 0.000 1.023 161 T HN 0.253 8.503 8.240 0.018 0.000 0.447 162 L N 1.459 122.530 121.223 -0.253 0.000 2.334 162 L HA 0.508 4.793 4.340 -0.091 0.000 0.276 162 L C -2.400 174.268 176.870 -0.337 0.000 1.014 162 L CA -0.757 53.943 54.840 -0.232 0.000 0.815 162 L CB 2.348 44.168 42.059 -0.399 0.000 1.268 162 L HN 0.547 8.594 8.230 -0.306 0.000 0.428 163 Y N 0.135 120.292 120.300 -0.238 0.000 2.747 163 Y HA 0.207 4.648 4.550 -0.182 0.000 0.362 163 Y C -0.109 175.628 175.900 -0.272 0.000 1.026 163 Y CA -2.583 55.390 58.100 -0.211 0.000 1.135 163 Y CB -0.449 37.902 38.460 -0.181 0.000 1.175 163 Y HN -0.257 8.038 8.280 0.205 0.108 0.643 164 A N 2.634 125.372 122.820 -0.136 0.000 2.573 164 A HA -0.246 3.806 4.320 -0.447 0.000 0.250 164 A C -1.218 176.068 177.584 -0.497 0.000 1.049 164 A CA 0.873 52.706 52.037 -0.339 0.000 0.767 164 A CB -0.116 18.774 19.000 -0.183 0.000 0.965 164 A HN 0.324 8.387 8.150 -0.147 0.000 0.514 165 V N 6.590 126.024 119.914 -0.800 0.000 2.383 165 V HA 0.597 4.654 4.120 -0.386 -0.169 0.275 165 V C -0.455 175.346 176.094 -0.489 0.000 1.036 165 V CA -1.212 60.702 62.300 -0.643 0.000 0.889 165 V CB 1.170 32.383 31.823 -1.017 0.000 0.985 165 V HN 0.751 8.162 8.190 -1.110 0.114 0.459 166 T N 4.165 118.561 114.554 -0.263 0.000 2.797 166 T HA 0.381 4.623 4.350 -0.179 0.000 0.279 166 T C -0.096 174.563 174.700 -0.068 0.000 0.991 166 T CA -2.826 59.178 62.100 -0.159 0.000 0.979 166 T CB 1.897 70.695 68.868 -0.116 0.000 0.943 166 T HN 0.920 8.907 8.240 -0.209 0.127 0.444 167 G N 3.130 111.914 108.800 -0.027 0.000 2.594 167 G HA2 -0.129 3.840 3.960 0.016 0.000 0.243 167 G HA3 -0.129 3.843 3.960 0.021 0.000 0.243 167 G C -0.915 173.987 174.900 0.003 0.000 1.229 167 G CA -0.601 44.503 45.100 0.007 0.000 0.843 167 G HN 0.097 8.370 8.290 -0.028 0.000 0.578 168 R N 0.250 120.756 120.500 0.009 0.000 2.527 168 R HA 0.120 4.465 4.340 0.009 0.000 0.402 168 R C 0.128 176.434 176.300 0.010 0.000 0.933 168 R CA -0.648 55.457 56.100 0.009 0.000 1.171 168 R CB 1.979 32.284 30.300 0.008 0.000 1.612 168 R HN 0.257 8.535 8.270 0.013 0.000 0.546 169 G N 0.508 109.315 108.800 0.011 0.000 2.713 169 G HA2 -0.270 3.696 3.960 0.010 0.000 0.215 169 G HA3 -0.270 3.694 3.960 0.008 0.000 0.215 169 G C -0.747 174.159 174.900 0.011 0.000 1.265 169 G CA -0.351 44.755 45.100 0.010 0.000 1.204 169 G HN -0.284 8.014 8.290 0.014 0.000 0.545 170 D N 2.636 123.041 120.400 0.009 0.000 2.378 170 D HA 0.098 4.743 4.640 0.009 0.000 0.227 170 D C -0.419 175.887 176.300 0.011 0.000 1.012 170 D CA 0.910 54.915 54.000 0.009 0.000 0.905 170 D CB 0.380 41.185 40.800 0.007 0.000 0.895 170 D HN 0.220 8.595 8.370 0.008 0.000 0.532 171 S N -1.226 114.482 115.700 0.013 0.000 2.584 171 S HA 0.144 4.624 4.470 0.017 0.000 0.280 171 S C -2.504 172.105 174.600 0.015 0.000 1.162 171 S CA -1.164 57.045 58.200 0.014 0.000 0.951 171 S CB 2.999 66.206 63.200 0.012 0.000 1.108 171 S HN -0.326 7.900 8.310 0.012 0.091 0.464 172 P HA 0.049 4.509 4.420 0.011 -0.033 0.307 172 P C -1.906 175.394 177.300 0.001 0.000 1.306 172 P CA -0.639 62.471 63.100 0.016 0.000 0.742 172 P CB 0.960 32.686 31.700 0.043 0.000 1.349 173 A N -3.712 119.094 122.820 -0.023 0.000 2.610 173 A HA 0.312 4.622 4.320 -0.016 0.000 0.291 173 A C -2.570 174.971 177.584 -0.071 0.000 1.086 173 A CA -0.256 51.762 52.037 -0.031 0.000 0.677 173 A CB 2.936 21.923 19.000 -0.021 0.000 1.278 173 A HN 0.458 8.472 8.150 -0.039 0.113 0.414 174 S N -0.515 115.153 115.700 -0.055 0.000 2.737 174 S HA 0.783 5.375 4.470 -0.135 -0.203 0.269 174 S C 0.297 174.870 174.600 -0.045 0.000 1.150 174 S CA -1.238 56.918 58.200 -0.075 0.000 1.077 174 S CB 1.897 65.075 63.200 -0.037 0.000 1.075 174 S HN 0.080 8.374 8.310 -0.028 0.000 0.476 175 S N 6.453 122.112 115.700 -0.069 0.000 2.731 175 S HA -0.146 4.301 4.470 -0.039 0.000 0.249 175 S C -0.382 174.174 174.600 -0.074 0.000 1.390 175 S CA 0.344 58.508 58.200 -0.059 0.000 0.964 175 S CB 0.482 63.642 63.200 -0.067 0.000 0.965 175 S HN 0.093 8.347 8.310 -0.094 0.000 0.579 176 K N 0.321 120.669 120.400 -0.086 0.000 2.382 176 K HA 0.012 4.275 4.320 -0.095 0.000 0.275 176 K C -1.668 174.788 176.600 -0.241 0.000 1.009 176 K CA -1.326 54.888 56.287 -0.122 0.000 0.970 176 K CB 0.205 32.650 32.500 -0.092 0.000 0.934 176 K HN 0.038 8.246 8.250 -0.070 0.000 0.479 177 P HA 0.102 4.257 4.420 -0.794 -0.212 0.282 177 P C -1.040 175.984 177.300 -0.460 0.000 1.262 177 P CA -0.831 61.810 63.100 -0.766 0.000 0.773 177 P CB 0.755 31.514 31.700 -1.568 0.000 0.879 178 V N 6.014 125.700 119.914 -0.381 0.000 2.383 178 V HA 0.178 4.189 4.120 -0.182 0.000 0.275 178 V C -0.909 175.064 176.094 -0.201 0.000 1.036 178 V CA -0.879 61.285 62.300 -0.226 0.000 0.889 178 V CB 1.051 32.773 31.823 -0.168 0.000 0.985 178 V HN -0.145 7.790 8.190 -0.424 0.000 0.459 179 S N 7.659 123.279 115.700 -0.133 0.000 2.532 179 S HA 0.989 5.605 4.470 -0.084 -0.197 0.301 179 S C -0.680 173.905 174.600 -0.025 0.000 1.083 179 S CA -1.643 56.511 58.200 -0.077 0.000 1.025 179 S CB 1.941 65.106 63.200 -0.058 0.000 1.056 179 S HN 0.137 8.377 8.310 -0.117 0.000 0.494 180 I N -2.180 118.397 120.570 0.011 0.000 3.660 180 I HA 0.452 4.642 4.170 0.033 0.000 0.287 180 I C -2.150 174.016 176.117 0.080 0.000 1.142 180 I CA -2.257 59.070 61.300 0.045 0.000 1.121 180 I CB 2.269 40.307 38.000 0.063 0.000 1.373 180 I HN 0.937 9.036 8.210 0.014 0.119 0.473 181 N N -2.122 116.644 118.700 0.111 0.000 2.380 181 N HA 0.163 4.993 4.740 0.151 0.000 0.290 181 N C -1.887 173.773 175.510 0.249 0.000 1.236 181 N CA -0.371 52.767 53.050 0.147 0.000 0.780 181 N CB 3.819 42.361 38.487 0.092 0.000 1.438 181 N HN -0.039 8.404 8.380 0.104 0.000 0.491 182 Y N -0.556 119.814 120.300 0.117 0.000 2.409 182 Y HA 0.110 4.707 4.550 0.079 0.000 0.321 182 Y C -2.686 173.306 175.900 0.153 0.000 1.209 182 Y CA -0.050 58.123 58.100 0.122 0.000 1.086 182 Y CB 3.160 41.704 38.460 0.140 0.000 1.320 182 Y HN -0.120 8.253 8.280 0.272 0.071 0.440 183 K N 6.513 126.622 120.400 -0.485 0.000 2.213 183 K HA 0.217 4.559 4.320 0.037 0.000 0.270 183 K C -0.700 175.723 176.600 -0.295 0.000 1.002 183 K CA -0.862 55.294 56.287 -0.217 0.000 0.868 183 K CB 1.608 33.997 32.500 -0.186 0.000 1.093 183 K HN 0.235 7.968 8.250 -0.863 0.000 0.454 184 T N 0.000 114.558 114.554 0.007 0.000 3.816 184 T HA 0.000 4.371 4.350 0.035 0.000 0.228 184 T CA 0.000 62.106 62.100 0.011 0.000 1.349 184 T CB 0.000 68.823 68.868 -0.074 0.000 0.612 184 T HN 0.000 8.324 8.240 0.140 0.000 0.658