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 1r9k_1_A DATA FIRST_RESID 73 DATA SEQUENCE EGRAVLTSKT VKDFMLQKLN SLDIKGNASK DPAYARQTCE AILSAVYSNN DATA SEQUENCE KDQCCKLLIS KGVSITPFLK EIGEAAQNAG LPGEIKNGVF TPGGAGANPF DATA SEQUENCE VVPLIASASI KYPHMFINHN QQVSFKAYAE KIVMKEVTPL FNKGTMPTPQ DATA SEQUENCE QFQLTIENIA NKYLQNAS 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 73 E HA 0.000 4.376 4.350 0.043 0.000 0.291 73 E C 0.000 176.640 176.600 0.066 0.000 1.382 73 E CA 0.000 56.433 56.400 0.056 0.000 0.976 73 E CB 0.000 29.730 29.700 0.050 0.000 0.812 74 G N -0.037 108.795 108.800 0.053 0.000 2.744 74 G HA2 0.316 4.316 3.960 0.066 0.000 0.286 74 G HA3 0.316 4.303 3.960 0.044 0.000 0.286 74 G C -1.224 173.701 174.900 0.043 0.000 1.497 74 G CA 0.491 45.622 45.100 0.053 0.000 1.070 74 G HN 0.128 8.445 8.290 0.044 0.000 0.539 75 R N 1.110 121.638 120.500 0.047 0.000 2.741 75 R HA 0.081 4.439 4.340 0.029 0.000 0.276 75 R C -1.261 175.061 176.300 0.036 0.000 1.028 75 R CA -0.113 56.010 56.100 0.037 0.000 0.865 75 R CB 1.496 31.819 30.300 0.038 0.000 1.268 75 R HN -0.002 8.302 8.270 0.057 0.000 0.475 76 A N 1.543 124.379 122.820 0.027 0.000 2.411 76 A HA 0.178 4.511 4.320 0.020 0.000 0.251 76 A C -1.148 176.453 177.584 0.027 0.000 1.317 76 A CA 1.018 53.068 52.037 0.022 0.000 0.904 76 A CB 0.234 19.241 19.000 0.012 0.000 0.993 76 A HN 0.275 8.438 8.150 0.023 0.000 0.504 77 V N -2.797 117.140 119.914 0.038 0.000 3.165 77 V HA 0.003 4.146 4.120 0.038 0.000 0.231 77 V C -0.723 175.409 176.094 0.062 0.000 1.365 77 V CA 0.345 62.671 62.300 0.042 0.000 1.286 77 V CB 0.850 32.693 31.823 0.033 0.000 1.081 77 V HN -0.403 7.697 8.190 0.042 0.115 0.477 78 L N -7.227 114.037 121.223 0.068 0.000 4.044 78 L HA -0.311 4.076 4.340 0.077 0.000 0.452 78 L C -1.386 175.529 176.870 0.075 0.000 1.107 78 L CA 0.670 55.562 54.840 0.086 0.000 0.957 78 L CB -2.862 39.277 42.059 0.133 0.000 1.850 78 L HN -0.365 7.900 8.230 0.058 0.000 1.040 79 T N -2.427 112.161 114.554 0.056 0.000 2.652 79 T HA -0.172 4.210 4.350 0.053 0.000 0.319 79 T C 0.816 175.534 174.700 0.030 0.000 1.029 79 T CA 0.807 62.934 62.100 0.045 0.000 0.990 79 T CB 0.349 69.239 68.868 0.036 0.000 1.098 79 T HN -0.441 7.780 8.240 0.050 0.049 0.520 80 S N 1.911 117.620 115.700 0.016 0.000 3.341 80 S HA -0.231 4.230 4.470 -0.014 0.000 0.414 80 S C -1.320 173.277 174.600 -0.004 0.000 0.869 80 S CA 0.982 59.181 58.200 -0.002 0.000 1.349 80 S CB -0.736 62.464 63.200 0.001 0.000 0.938 80 S HN 0.166 8.486 8.310 0.017 0.000 0.615 81 K N 1.310 121.702 120.400 -0.014 0.000 5.905 81 K HA -0.170 4.131 4.320 -0.031 0.000 0.743 81 K C -1.908 174.713 176.600 0.035 0.000 1.570 81 K CA 0.772 57.053 56.287 -0.011 0.000 1.628 81 K CB -0.132 32.353 32.500 -0.025 0.000 2.100 81 K HN -0.041 8.199 8.250 -0.017 0.000 0.325 82 T N -0.716 113.856 114.554 0.030 0.000 3.082 82 T HA 0.049 4.650 4.350 0.082 -0.202 0.235 82 T C 2.012 176.701 174.700 -0.018 0.000 0.991 82 T CA 0.720 62.832 62.100 0.020 0.000 1.220 82 T CB 0.813 69.659 68.868 -0.036 0.000 0.909 82 T HN -0.274 7.982 8.240 0.027 0.000 0.424 83 V N 2.495 122.276 119.914 -0.221 0.000 2.346 83 V HA -0.394 3.743 4.120 0.029 0.000 0.244 83 V C 1.786 177.999 176.094 0.199 0.000 1.037 83 V CA 4.696 66.921 62.300 -0.124 0.000 1.029 83 V CB -0.393 31.238 31.823 -0.320 0.000 0.663 83 V HN -0.156 7.933 8.190 -0.169 0.000 0.454 84 K N -0.394 120.149 120.400 0.238 0.000 2.189 84 K HA -0.424 4.224 4.320 0.548 0.000 0.207 84 K C 2.054 178.745 176.600 0.151 0.000 1.046 84 K CA 3.954 60.409 56.287 0.280 0.000 0.928 84 K CB -0.738 31.791 32.500 0.048 0.000 0.720 84 K HN 0.270 8.652 8.250 0.220 0.000 0.458 85 D N -2.337 118.143 120.400 0.134 0.000 2.120 85 D HA -0.190 4.502 4.640 0.087 0.000 0.202 85 D C 1.760 178.156 176.300 0.160 0.000 0.972 85 D CA 3.728 57.803 54.000 0.126 0.000 0.837 85 D CB -0.122 40.759 40.800 0.135 0.000 0.989 85 D HN -0.233 8.132 8.370 0.133 0.085 0.469 86 F N 0.516 120.540 119.950 0.124 0.000 2.234 86 F HA -0.306 4.292 4.527 0.119 0.000 0.299 86 F C 1.131 177.004 175.800 0.122 0.000 1.087 86 F CA 2.509 60.599 58.000 0.151 0.000 1.340 86 F CB 0.264 39.443 39.000 0.298 0.000 1.031 86 F HN -0.105 8.271 8.300 0.415 0.173 0.500 87 M N 1.514 120.791 119.600 -0.538 0.000 2.200 87 M HA -0.320 3.571 4.480 -0.980 0.000 0.265 87 M C 0.951 177.098 176.300 -0.255 0.000 1.066 87 M CA 3.842 58.804 55.300 -0.563 0.000 1.127 87 M CB 0.380 32.885 32.600 -0.158 0.000 1.379 87 M HN 1.227 9.312 8.290 -0.065 0.166 0.420 88 L N -0.727 120.441 121.223 -0.093 0.000 2.056 88 L HA -0.297 4.030 4.340 -0.021 0.000 0.207 88 L C 2.245 179.083 176.870 -0.055 0.000 1.078 88 L CA 3.196 58.016 54.840 -0.033 0.000 0.749 88 L CB -1.249 40.824 42.059 0.022 0.000 0.901 88 L HN 0.041 8.027 8.230 -0.037 0.222 0.433 89 Q N -1.267 118.503 119.800 -0.049 0.000 2.079 89 Q HA -0.396 3.941 4.340 -0.005 0.000 0.200 89 Q C 2.400 178.365 176.000 -0.059 0.000 0.974 89 Q CA 3.764 59.556 55.803 -0.019 0.000 0.840 89 Q CB -0.353 28.416 28.738 0.051 0.000 0.898 89 Q HN 0.364 8.423 8.270 -0.041 0.186 0.430 90 K N 0.604 120.910 120.400 -0.156 0.000 2.009 90 K HA -0.249 4.028 4.320 -0.071 0.000 0.210 90 K C 2.342 178.880 176.600 -0.104 0.000 1.049 90 K CA 2.427 58.621 56.287 -0.154 0.000 0.929 90 K CB -0.602 31.677 32.500 -0.368 0.000 0.714 90 K HN 0.022 8.001 8.250 -0.263 0.113 0.440 91 L N -1.612 119.537 121.223 -0.124 0.000 2.034 91 L HA -0.518 3.776 4.340 -0.077 0.000 0.217 91 L C 1.424 178.249 176.870 -0.076 0.000 1.077 91 L CA 3.627 58.415 54.840 -0.086 0.000 0.769 91 L CB -0.212 41.801 42.059 -0.077 0.000 0.890 91 L HN 0.446 8.446 8.230 -0.176 0.124 0.435 92 N N -3.033 115.630 118.700 -0.062 0.000 2.171 92 N HA -0.177 4.712 4.740 -0.063 -0.187 0.184 92 N C 3.086 178.570 175.510 -0.043 0.000 1.021 92 N CA 2.227 55.246 53.050 -0.052 0.000 0.854 92 N CB -0.061 38.404 38.487 -0.035 0.000 0.994 92 N HN -0.100 8.164 8.380 -0.061 0.080 0.426 93 S N 0.312 115.993 115.700 -0.033 0.000 2.522 93 S HA -0.082 4.375 4.470 -0.021 0.000 0.227 93 S C 1.399 175.987 174.600 -0.019 0.000 0.986 93 S CA 2.112 60.300 58.200 -0.020 0.000 0.929 93 S CB 0.166 63.364 63.200 -0.003 0.000 0.769 93 S HN 0.172 8.281 8.310 -0.035 0.180 0.529 94 L N 0.921 122.131 121.223 -0.022 0.000 2.313 94 L HA 0.069 4.418 4.340 0.015 0.000 0.214 94 L C -0.767 176.096 176.870 -0.012 0.000 1.119 94 L CA 1.042 55.884 54.840 0.003 0.000 0.809 94 L CB 0.601 42.671 42.059 0.018 0.000 0.933 94 L HN 0.140 8.102 8.230 -0.035 0.248 0.449 95 D N -1.938 118.436 120.400 -0.044 0.000 2.802 95 D HA -0.377 4.367 4.640 -0.078 -0.151 0.229 95 D C 0.419 176.678 176.300 -0.068 0.000 1.203 95 D CA 0.832 54.791 54.000 -0.069 0.000 0.712 95 D CB -1.344 39.414 40.800 -0.070 0.000 0.973 95 D HN -0.695 7.494 8.370 -0.048 0.152 0.407 96 I N -1.631 118.911 120.570 -0.047 0.000 2.236 96 I HA -0.580 3.982 4.170 0.433 -0.132 0.249 96 I C 1.707 177.896 176.117 0.120 0.000 1.102 96 I CA 3.502 64.858 61.300 0.093 0.000 1.365 96 I CB -0.232 37.539 38.000 -0.382 0.000 1.051 96 I HN 0.325 8.476 8.210 -0.099 0.000 0.420 97 K N -1.785 118.592 120.400 -0.038 0.000 2.167 97 K HA -0.180 4.161 4.320 0.034 0.000 0.203 97 K C 1.948 178.507 176.600 -0.069 0.000 1.052 97 K CA 2.859 59.128 56.287 -0.031 0.000 0.956 97 K CB -0.853 31.599 32.500 -0.080 0.000 0.735 97 K HN -0.140 8.036 8.250 -0.096 0.017 0.451 98 G N 0.048 108.785 108.800 -0.105 0.000 2.440 98 G HA2 -0.324 3.581 3.960 -0.092 0.000 0.218 98 G HA3 -0.324 3.902 3.960 -0.117 -0.335 0.218 98 G C 1.101 175.876 174.900 -0.209 0.000 1.154 98 G CA 2.143 47.168 45.100 -0.124 0.000 0.767 98 G HN -0.224 8.072 8.290 -0.097 -0.064 0.552 99 N N 2.476 120.938 118.700 -0.396 0.000 2.142 99 N HA -0.340 4.099 4.740 -0.502 0.000 0.186 99 N C 1.915 177.095 175.510 -0.550 0.000 1.023 99 N CA 2.823 55.410 53.050 -0.773 0.000 0.852 99 N CB -0.064 37.303 38.487 -1.868 0.000 0.998 99 N HN 0.155 8.317 8.380 -0.356 0.005 0.424 100 A N 0.423 123.105 122.820 -0.230 0.000 2.070 100 A HA -0.143 4.641 4.320 0.363 -0.246 0.220 100 A C 1.482 179.088 177.584 0.037 0.000 1.159 100 A CA 2.544 54.678 52.037 0.163 0.000 0.656 100 A CB -0.904 18.240 19.000 0.240 0.000 0.800 100 A HN -0.117 7.831 8.150 -0.213 0.074 0.453 101 S N -2.801 112.876 115.700 -0.038 0.000 2.406 101 S HA -0.133 4.333 4.470 -0.005 0.000 0.224 101 S C 1.539 176.120 174.600 -0.033 0.000 1.030 101 S CA 2.529 60.713 58.200 -0.028 0.000 0.958 101 S CB 0.137 63.310 63.200 -0.044 0.000 0.811 101 S HN -0.040 7.957 8.310 -0.089 0.260 0.489 102 K N -0.367 119.993 120.400 -0.067 0.000 2.262 102 K HA -0.026 4.274 4.320 -0.033 0.000 0.200 102 K C -0.172 176.412 176.600 -0.026 0.000 1.049 102 K CA 1.055 57.311 56.287 -0.051 0.000 0.979 102 K CB 1.471 33.924 32.500 -0.078 0.000 0.773 102 K HN -0.469 7.626 8.250 -0.113 0.087 0.474 103 D N 1.221 121.608 120.400 -0.022 0.000 2.461 103 D HA 0.428 5.097 4.640 0.049 0.000 0.240 103 D C -1.785 174.585 176.300 0.116 0.000 1.094 103 D CA -2.532 51.504 54.000 0.059 0.000 0.868 103 D CB 1.250 42.114 40.800 0.107 0.000 1.062 103 D HN 0.292 8.496 8.370 -0.072 0.123 0.530 104 P HA -0.028 4.443 4.420 0.085 0.000 0.237 104 P C -0.379 176.974 177.300 0.087 0.000 1.178 104 P CA 1.217 64.364 63.100 0.078 0.000 0.766 104 P CB 0.756 32.485 31.700 0.048 0.000 0.876 105 A N -1.467 121.414 122.820 0.101 0.000 1.973 105 A HA -0.104 4.244 4.320 0.047 0.000 0.210 105 A C 0.870 178.510 177.584 0.093 0.000 1.200 105 A CA 1.798 53.880 52.037 0.074 0.000 0.707 105 A CB -0.374 18.662 19.000 0.060 0.000 0.862 105 A HN 0.027 8.160 8.150 0.116 0.087 0.461 106 Y N 2.072 122.379 120.300 0.012 0.000 2.181 106 Y HA -0.340 4.204 4.550 -0.009 0.000 0.288 106 Y C 2.156 178.084 175.900 0.046 0.000 1.146 106 Y CA 3.282 61.393 58.100 0.018 0.000 1.164 106 Y CB -0.633 37.850 38.460 0.037 0.000 0.982 106 Y HN -0.197 8.161 8.280 0.271 0.085 0.515 107 A N -1.954 121.089 122.820 0.372 0.000 1.933 107 A HA -0.358 4.191 4.320 0.383 0.000 0.218 107 A C 1.311 178.979 177.584 0.140 0.000 1.175 107 A CA 3.373 55.576 52.037 0.277 0.000 0.628 107 A CB -0.695 18.423 19.000 0.198 0.000 0.814 107 A HN 0.606 8.859 8.150 0.353 0.108 0.444 108 R N -3.743 116.806 120.500 0.081 0.000 2.112 108 R HA -0.177 4.197 4.340 0.055 0.000 0.216 108 R C 2.846 179.132 176.300 -0.023 0.000 1.080 108 R CA 2.728 58.850 56.100 0.036 0.000 0.996 108 R CB 0.127 30.444 30.300 0.029 0.000 0.902 108 R HN -0.639 7.590 8.270 0.092 0.096 0.449 109 Q N -2.379 117.378 119.800 -0.072 0.000 2.187 109 Q HA -0.036 4.241 4.340 -0.105 0.000 0.199 109 Q C 1.976 177.833 176.000 -0.238 0.000 0.957 109 Q CA 1.611 57.330 55.803 -0.139 0.000 0.857 109 Q CB -0.199 28.452 28.738 -0.145 0.000 0.929 109 Q HN 0.787 8.897 8.270 -0.052 0.129 0.453 110 T N 0.005 114.353 114.554 -0.344 0.000 3.107 110 T HA 0.000 3.965 4.350 -0.642 0.000 0.249 110 T C 0.408 175.057 174.700 -0.085 0.000 1.096 110 T CA 1.442 63.203 62.100 -0.565 0.000 1.012 110 T CB -0.342 67.840 68.868 -1.143 0.000 0.977 110 T HN 0.028 8.085 8.240 -0.305 0.000 0.527 111 C N 1.641 120.989 119.300 0.080 0.000 2.507 111 C HA -0.123 4.814 4.460 0.796 0.000 0.280 111 C C 0.985 176.004 174.990 0.048 0.000 1.345 111 C CA 3.673 62.892 59.018 0.335 0.000 1.736 111 C CB 0.786 28.677 27.740 0.252 0.000 2.060 111 C HN -0.601 7.433 8.230 -0.010 0.191 0.498 112 E N -0.570 119.592 120.200 -0.063 0.000 2.140 112 E HA -0.132 4.066 4.350 -0.254 0.000 0.191 112 E C 1.381 177.892 176.600 -0.149 0.000 0.973 112 E CA 2.543 58.847 56.400 -0.160 0.000 0.829 112 E CB -0.013 29.617 29.700 -0.116 0.000 0.781 112 E HN -0.625 7.706 8.360 -0.049 0.000 0.466 113 A N -0.451 122.293 122.820 -0.125 0.000 2.015 113 A HA -0.131 4.303 4.320 -0.070 -0.157 0.219 113 A C 2.163 179.714 177.584 -0.055 0.000 1.163 113 A CA 2.611 54.583 52.037 -0.108 0.000 0.646 113 A CB -0.361 18.529 19.000 -0.183 0.000 0.806 113 A HN -0.476 7.592 8.150 -0.137 0.000 0.448 114 I N -0.638 119.927 120.570 -0.008 0.000 2.179 114 I HA -0.354 3.937 4.170 0.202 0.000 0.242 114 I C 0.650 176.811 176.117 0.073 0.000 1.088 114 I CA 1.972 63.376 61.300 0.175 0.000 1.357 114 I CB -0.099 38.233 38.000 0.552 0.000 1.051 114 I HN -0.767 7.410 8.210 -0.015 0.024 0.409 115 L N -3.403 117.736 121.223 -0.140 0.000 2.395 115 L HA -0.233 4.094 4.340 -0.021 0.000 0.218 115 L C 1.833 178.730 176.870 0.045 0.000 1.130 115 L CA 2.545 57.237 54.840 -0.247 0.000 0.826 115 L CB -0.511 40.938 42.059 -1.017 0.000 0.941 115 L HN -0.337 7.756 8.230 -0.228 0.000 0.451 116 S N 0.008 115.726 115.700 0.030 0.000 2.489 116 S HA -0.216 4.444 4.470 0.316 0.000 0.228 116 S C 1.448 176.225 174.600 0.295 0.000 0.995 116 S CA 2.711 61.036 58.200 0.207 0.000 0.934 116 S CB -0.569 62.669 63.200 0.063 0.000 0.771 116 S HN 0.140 8.247 8.310 -0.052 0.171 0.522 117 A N 3.342 126.265 122.820 0.173 0.000 1.898 117 A HA -0.019 4.365 4.320 0.107 0.000 0.214 117 A C 1.851 179.522 177.584 0.145 0.000 1.183 117 A CA 2.744 54.862 52.037 0.134 0.000 0.622 117 A CB -0.461 18.610 19.000 0.119 0.000 0.824 117 A HN 0.093 8.132 8.150 0.126 0.187 0.444 118 V N -2.712 117.326 119.914 0.207 0.000 2.427 118 V HA -0.347 3.866 4.120 0.156 0.000 0.248 118 V C 1.269 177.491 176.094 0.214 0.000 1.051 118 V CA 3.446 65.876 62.300 0.216 0.000 1.048 118 V CB -0.405 31.601 31.823 0.303 0.000 0.666 118 V HN -0.521 7.802 8.190 0.223 0.000 0.456 119 Y N 1.327 121.750 120.300 0.204 0.000 2.070 119 Y HA -0.487 4.123 4.550 0.100 0.000 0.280 119 Y C 1.299 177.247 175.900 0.081 0.000 1.148 119 Y CA 2.960 61.144 58.100 0.139 0.000 1.125 119 Y CB -0.639 37.916 38.460 0.159 0.000 0.975 119 Y HN -0.065 8.298 8.280 0.458 0.192 0.492 120 S N -1.655 113.743 115.700 -0.503 0.000 2.368 120 S HA -0.455 3.474 4.470 -0.901 0.000 0.224 120 S C 2.527 177.003 174.600 -0.207 0.000 1.029 120 S CA 2.727 60.616 58.200 -0.517 0.000 0.988 120 S CB -0.233 62.864 63.200 -0.173 0.000 0.838 120 S HN 0.106 8.240 8.310 0.007 0.180 0.462 121 N N 2.152 120.815 118.700 -0.062 0.000 2.149 121 N HA -0.375 4.363 4.740 -0.003 0.000 0.188 121 N C 2.007 177.531 175.510 0.023 0.000 1.019 121 N CA 3.676 56.727 53.050 0.002 0.000 0.857 121 N CB -0.198 38.319 38.487 0.050 0.000 0.997 121 N HN 0.647 8.818 8.380 -0.016 0.200 0.426 122 N N 0.637 119.371 118.700 0.056 0.000 2.120 122 N HA -0.313 4.735 4.740 0.200 -0.188 0.188 122 N C 1.997 177.709 175.510 0.336 0.000 1.024 122 N CA 3.329 56.522 53.050 0.239 0.000 0.852 122 N CB 0.296 38.979 38.487 0.327 0.000 1.003 122 N HN 0.692 8.869 8.380 0.021 0.216 0.424 123 K N -1.313 119.166 120.400 0.132 0.000 2.439 123 K HA -0.102 4.580 4.320 0.603 0.000 0.197 123 K C 0.767 177.390 176.600 0.040 0.000 1.041 123 K CA 2.394 58.781 56.287 0.168 0.000 0.970 123 K CB -0.520 31.869 32.500 -0.184 0.000 0.773 123 K HN -0.350 7.711 8.250 -0.145 0.102 0.479 124 D N 0.283 120.682 120.400 -0.003 0.000 2.338 124 D HA -0.038 4.592 4.640 -0.016 0.000 0.224 124 D C 1.917 178.208 176.300 -0.015 0.000 0.967 124 D CA 2.111 56.102 54.000 -0.014 0.000 0.896 124 D CB 0.844 41.633 40.800 -0.018 0.000 1.028 124 D HN -0.156 8.076 8.370 -0.007 0.133 0.493 125 Q N 0.734 120.528 119.800 -0.011 0.000 2.049 125 Q HA -0.198 4.128 4.340 -0.023 0.000 0.198 125 Q C 1.729 177.680 176.000 -0.082 0.000 0.971 125 Q CA 3.357 59.142 55.803 -0.030 0.000 0.833 125 Q CB 0.410 29.143 28.738 -0.008 0.000 0.896 125 Q HN 0.914 9.041 8.270 0.008 0.148 0.434 126 C N -0.405 118.804 119.300 -0.152 0.000 2.462 126 C HA -0.321 3.969 4.460 -0.282 0.000 0.278 126 C C 1.831 176.697 174.990 -0.206 0.000 1.253 126 C CA 3.593 62.413 59.018 -0.330 0.000 1.713 126 C CB 0.160 27.335 27.740 -0.941 0.000 2.049 126 C HN 0.407 8.463 8.230 -0.096 0.116 0.477 127 C N -0.488 118.735 119.300 -0.128 0.000 2.410 127 C HA -0.434 3.985 4.460 -0.069 0.000 0.281 127 C C 1.650 176.614 174.990 -0.044 0.000 1.318 127 C CA 3.849 62.830 59.018 -0.062 0.000 1.776 127 C CB -0.916 26.814 27.740 -0.016 0.000 1.942 127 C HN 0.010 8.091 8.230 -0.087 0.097 0.508 128 K N 0.887 121.262 120.400 -0.042 0.000 2.001 128 K HA -0.297 4.014 4.320 -0.015 0.000 0.214 128 K C 1.564 178.148 176.600 -0.027 0.000 1.050 128 K CA 3.262 59.534 56.287 -0.026 0.000 0.934 128 K CB -0.283 32.202 32.500 -0.025 0.000 0.718 128 K HN -0.525 7.482 8.250 -0.050 0.213 0.443 129 L N -5.899 115.301 121.223 -0.038 0.000 2.240 129 L HA 0.009 4.336 4.340 -0.023 0.000 0.211 129 L C 1.745 178.600 176.870 -0.025 0.000 1.106 129 L CA 2.734 57.555 54.840 -0.031 0.000 0.793 129 L CB 0.075 42.109 42.059 -0.040 0.000 0.927 129 L HN -0.769 7.430 8.230 -0.052 0.000 0.446 130 L N 0.035 121.239 121.223 -0.033 0.000 2.093 130 L HA -0.284 4.062 4.340 0.010 0.000 0.208 130 L C 2.241 179.111 176.870 0.000 0.000 1.085 130 L CA 3.127 57.962 54.840 -0.009 0.000 0.755 130 L CB -0.442 41.597 42.059 -0.033 0.000 0.904 130 L HN 0.089 8.178 8.230 -0.053 0.109 0.435 131 I N -3.581 116.984 120.570 -0.008 0.000 2.850 131 I HA -0.331 3.840 4.170 0.002 0.000 0.266 131 I C 0.628 176.745 176.117 -0.000 0.000 1.257 131 I CA 1.750 63.049 61.300 -0.002 0.000 1.465 131 I CB -0.120 37.877 38.000 -0.005 0.000 1.091 131 I HN 0.437 8.516 8.210 -0.017 0.120 0.467 132 S N -0.855 114.844 115.700 -0.002 0.000 2.456 132 S HA -0.106 4.363 4.470 -0.002 0.000 0.224 132 S C 0.965 175.565 174.600 0.001 0.000 1.035 132 S CA 2.537 60.736 58.200 -0.002 0.000 0.940 132 S CB 0.546 63.742 63.200 -0.006 0.000 0.799 132 S HN -0.285 7.810 8.310 -0.006 0.211 0.508 133 K N 0.194 120.597 120.400 0.005 0.000 2.305 133 K HA 0.036 4.358 4.320 0.004 0.000 0.199 133 K C 0.884 177.494 176.600 0.016 0.000 1.047 133 K CA 0.241 56.534 56.287 0.009 0.000 0.976 133 K CB 0.514 33.022 32.500 0.014 0.000 0.765 133 K HN -0.743 7.410 8.250 0.005 0.100 0.474 134 G N 0.010 108.822 108.800 0.020 0.000 2.204 134 G HA2 -0.374 3.598 3.960 0.019 0.000 0.244 134 G HA3 -0.374 3.598 3.960 0.019 0.000 0.244 134 G C -0.697 174.227 174.900 0.040 0.000 1.062 134 G CA 0.244 45.358 45.100 0.023 0.000 0.798 134 G HN -0.106 8.163 8.290 0.017 0.031 0.496 135 V N -0.763 119.186 119.914 0.057 0.000 4.089 135 V HA 0.120 4.309 4.120 0.115 0.000 0.267 135 V C -1.484 174.666 176.094 0.094 0.000 0.997 135 V CA -0.561 61.805 62.300 0.110 0.000 0.788 135 V CB 0.982 32.902 31.823 0.161 0.000 1.175 135 V HN -0.579 7.640 8.190 0.047 0.000 0.383 136 S N -1.282 114.491 115.700 0.121 0.000 2.673 136 S HA 0.212 4.689 4.470 0.011 0.000 0.256 136 S C -0.361 174.139 174.600 -0.167 0.000 1.141 136 S CA -0.361 57.853 58.200 0.023 0.000 1.109 136 S CB 0.812 64.058 63.200 0.076 0.000 1.101 136 S HN -0.017 8.438 8.310 0.241 0.000 0.471 137 I N -0.785 119.700 120.570 -0.141 0.000 2.928 137 I HA -0.165 3.783 4.170 -0.370 0.000 0.266 137 I C 0.667 176.742 176.117 -0.070 0.000 1.234 137 I CA 1.594 62.808 61.300 -0.142 0.000 1.483 137 I CB 0.139 38.155 38.000 0.028 0.000 1.097 137 I HN 0.288 8.461 8.210 -0.061 0.000 0.455 138 T N 4.207 118.720 114.554 -0.067 0.000 2.665 138 T HA -0.278 4.056 4.350 -0.026 0.000 0.268 138 T C -0.179 174.490 174.700 -0.051 0.000 1.035 138 T CA 6.170 68.247 62.100 -0.038 0.000 1.151 138 T CB -1.880 66.980 68.868 -0.013 0.000 0.862 138 T HN -0.083 8.069 8.240 -0.060 0.053 0.438 139 P HA -0.119 4.320 4.420 0.031 0.000 0.217 139 P C 0.914 178.198 177.300 -0.026 0.000 1.150 139 P CA 2.899 65.999 63.100 0.000 0.000 0.832 139 P CB -0.477 31.288 31.700 0.108 0.000 0.787 140 F N -0.260 119.457 119.950 -0.389 0.000 2.146 140 F HA -0.285 4.199 4.527 -0.071 0.000 0.298 140 F C 1.048 176.801 175.800 -0.078 0.000 1.096 140 F CA 2.383 60.218 58.000 -0.274 0.000 1.275 140 F CB -0.234 38.411 39.000 -0.591 0.000 1.008 140 F HN -1.063 6.919 8.300 -0.373 0.095 0.480 141 L N 1.042 121.989 121.223 -0.459 0.000 2.079 141 L HA -0.550 3.430 4.340 -0.599 0.000 0.210 141 L C 1.589 178.371 176.870 -0.146 0.000 1.081 141 L CA 4.001 58.622 54.840 -0.365 0.000 0.752 141 L CB -0.131 41.871 42.059 -0.096 0.000 0.896 141 L HN 1.038 8.956 8.230 -0.164 0.214 0.433 142 K N -1.624 118.731 120.400 -0.074 0.000 2.074 142 K HA -0.391 3.987 4.320 0.097 0.000 0.209 142 K C 2.393 178.986 176.600 -0.012 0.000 1.048 142 K CA 3.339 59.638 56.287 0.020 0.000 0.926 142 K CB -0.564 31.951 32.500 0.025 0.000 0.713 142 K HN 0.382 8.380 8.250 -0.082 0.203 0.444 143 E N -1.510 118.640 120.200 -0.083 0.000 2.028 143 E HA -0.245 4.081 4.350 -0.040 0.000 0.190 143 E C 2.399 178.923 176.600 -0.126 0.000 0.984 143 E CA 2.926 59.280 56.400 -0.077 0.000 0.800 143 E CB -0.223 29.470 29.700 -0.012 0.000 0.758 143 E HN -0.536 7.633 8.360 -0.119 0.120 0.448 144 I N -3.689 116.731 120.570 -0.251 0.000 2.335 144 I HA -0.455 3.622 4.170 -0.155 0.000 0.251 144 I C 2.072 178.222 176.117 0.054 0.000 1.129 144 I CA 3.272 64.505 61.300 -0.110 0.000 1.402 144 I CB -1.345 36.578 38.000 -0.130 0.000 1.069 144 I HN 0.028 7.930 8.210 -0.514 0.000 0.424 145 G N -0.513 108.349 108.800 0.102 0.000 2.448 145 G HA2 -0.373 3.813 3.960 0.376 0.000 0.219 145 G HA3 -0.373 4.123 3.960 0.659 -0.140 0.219 145 G C 0.937 175.816 174.900 -0.034 0.000 1.127 145 G CA 1.808 47.122 45.100 0.356 0.000 0.766 145 G HN 0.681 8.793 8.290 0.049 0.207 0.552 146 E N 2.239 122.368 120.200 -0.118 0.000 2.006 146 E HA -0.289 3.849 4.350 -0.354 0.000 0.192 146 E C 1.938 178.454 176.600 -0.139 0.000 0.993 146 E CA 2.400 58.670 56.400 -0.216 0.000 0.808 146 E CB -0.689 28.935 29.700 -0.127 0.000 0.764 146 E HN -0.075 8.063 8.360 -0.055 0.189 0.449 147 A N -0.954 121.824 122.820 -0.070 0.000 1.908 147 A HA -0.268 4.096 4.320 0.074 0.000 0.218 147 A C 2.196 180.000 177.584 0.367 0.000 1.181 147 A CA 3.088 55.156 52.037 0.052 0.000 0.627 147 A CB -0.915 17.818 19.000 -0.444 0.000 0.818 147 A HN -0.436 7.651 8.150 -0.104 0.000 0.445 148 A N -4.270 118.708 122.820 0.264 0.000 2.121 148 A HA -0.328 4.147 4.320 0.258 0.000 0.218 148 A C 0.801 178.452 177.584 0.112 0.000 1.154 148 A CA 2.423 54.595 52.037 0.225 0.000 0.679 148 A CB -0.508 18.558 19.000 0.109 0.000 0.795 148 A HN 0.705 8.792 8.150 0.142 0.149 0.458 149 Q N -1.401 118.293 119.800 -0.177 0.000 2.304 149 Q HA -0.156 4.034 4.340 -0.250 0.000 0.204 149 Q C 1.961 177.856 176.000 -0.175 0.000 0.936 149 Q CA 2.348 57.908 55.803 -0.404 0.000 0.878 149 Q CB 0.711 28.862 28.738 -0.978 0.000 0.983 149 Q HN 0.171 8.040 8.270 -0.194 0.284 0.516 150 N N -0.794 117.833 118.700 -0.120 0.000 2.331 150 N HA -0.223 4.475 4.740 -0.070 0.000 0.180 150 N C 1.219 176.728 175.510 -0.002 0.000 1.019 150 N CA 2.274 55.295 53.050 -0.049 0.000 0.881 150 N CB 0.174 38.644 38.487 -0.029 0.000 0.972 150 N HN 0.340 8.512 8.380 -0.137 0.125 0.435 151 A N -2.928 119.916 122.820 0.039 0.000 2.119 151 A HA -0.030 4.259 4.320 -0.052 0.000 0.217 151 A C -0.597 176.917 177.584 -0.116 0.000 1.153 151 A CA 1.093 53.089 52.037 -0.068 0.000 0.692 151 A CB 0.629 19.481 19.000 -0.246 0.000 0.799 151 A HN 0.160 8.233 8.150 0.096 0.135 0.458 152 G N -4.950 103.808 108.800 -0.070 0.000 2.143 152 G HA2 -0.176 3.762 3.960 -0.037 0.000 0.175 152 G HA3 -0.176 3.745 3.960 -0.065 0.000 0.175 152 G C -0.682 174.189 174.900 -0.048 0.000 1.004 152 G CA 0.029 45.096 45.100 -0.056 0.000 0.671 152 G HN -0.722 7.387 8.290 -0.047 0.153 0.512 153 L N -4.954 116.250 121.223 -0.032 0.000 2.637 153 L HA 0.544 4.864 4.340 -0.034 0.000 0.241 153 L C -2.664 174.251 176.870 0.076 0.000 1.398 153 L CA -3.351 51.475 54.840 -0.023 0.000 0.895 153 L CB 0.200 42.203 42.059 -0.094 0.000 1.183 153 L HN -0.591 7.626 8.230 -0.022 0.000 0.497 154 P HA 0.246 5.026 4.420 0.599 0.000 0.289 154 P C -0.447 176.877 177.300 0.041 0.000 1.300 154 P CA -1.112 62.177 63.100 0.315 0.000 0.828 154 P CB 1.629 33.542 31.700 0.356 0.000 1.235 155 G N -3.862 104.921 108.800 -0.029 0.000 3.272 155 G HA2 -0.145 3.797 3.960 -0.030 0.000 0.219 155 G HA3 -0.145 3.754 3.960 -0.102 0.000 0.219 155 G C -1.373 173.429 174.900 -0.163 0.000 0.952 155 G CA 0.229 45.276 45.100 -0.089 0.000 0.833 155 G HN 0.006 8.316 8.290 0.034 0.000 0.608 156 E N -0.213 119.792 120.200 -0.325 0.000 2.366 156 E HA 0.456 4.708 4.350 -0.164 0.000 0.278 156 E C -2.009 174.406 176.600 -0.309 0.000 0.923 156 E CA -0.864 55.363 56.400 -0.289 0.000 0.761 156 E CB 4.120 33.626 29.700 -0.322 0.000 1.231 156 E HN -0.213 7.826 8.360 -0.536 0.000 0.443 157 I N 0.983 121.475 120.570 -0.131 0.000 2.828 157 I HA 0.506 4.819 4.170 -0.035 -0.164 0.295 157 I C -1.914 174.194 176.117 -0.015 0.000 1.459 157 I CA -0.778 60.504 61.300 -0.030 0.000 1.015 157 I CB 3.671 41.714 38.000 0.072 0.000 1.345 157 I HN 0.384 8.534 8.210 -0.101 0.000 0.449 158 K N 5.003 125.406 120.400 0.004 0.000 1.874 158 K HA 0.299 4.618 4.320 -0.002 0.000 0.303 158 K C -1.200 175.410 176.600 0.015 0.000 0.934 158 K CA -0.983 55.305 56.287 0.002 0.000 0.681 158 K CB 1.652 34.146 32.500 -0.009 0.000 3.365 158 K HN 0.857 8.988 8.250 0.023 0.132 1.184 159 N N 2.814 121.522 118.700 0.013 0.000 2.598 159 N HA -0.194 4.556 4.740 0.016 0.000 0.300 159 N C 0.052 175.577 175.510 0.025 0.000 1.224 159 N CA 0.969 54.029 53.050 0.017 0.000 1.125 159 N CB -1.200 37.296 38.487 0.015 0.000 1.468 159 N HN 0.089 8.474 8.380 0.008 0.000 0.504 160 G N 1.265 110.083 108.800 0.030 0.000 2.249 160 G HA2 -0.429 3.553 3.960 0.036 0.000 0.273 160 G HA3 -0.429 3.550 3.960 0.031 0.000 0.273 160 G C -1.450 173.479 174.900 0.048 0.000 1.036 160 G CA 0.466 45.587 45.100 0.036 0.000 0.824 160 G HN 0.325 8.603 8.290 0.028 0.028 0.504 161 V N -0.744 119.205 119.914 0.059 0.000 2.925 161 V HA 0.297 4.470 4.120 0.089 0.000 0.311 161 V C -2.628 173.544 176.094 0.129 0.000 1.104 161 V CA -1.329 61.019 62.300 0.080 0.000 0.954 161 V CB 3.417 35.265 31.823 0.042 0.000 1.022 161 V HN -0.961 7.135 8.190 0.051 0.125 0.427 162 F N 6.958 126.884 119.950 -0.041 0.000 2.561 162 F HA 0.714 5.325 4.527 -0.047 -0.112 0.321 162 F C -2.010 173.745 175.800 -0.076 0.000 1.065 162 F CA -2.533 55.434 58.000 -0.056 0.000 0.934 162 F CB 3.805 42.768 39.000 -0.063 0.000 1.215 162 F HN 0.228 8.686 8.300 0.265 0.000 0.471 163 T N 4.893 118.665 114.554 -1.303 0.000 2.886 163 T HA 0.501 4.446 4.350 -0.675 0.000 0.292 163 T C -2.676 171.112 174.700 -1.519 0.000 1.012 163 T CA -2.263 59.216 62.100 -1.034 0.000 0.982 163 T CB 1.569 70.169 68.868 -0.448 0.000 1.018 163 T HN 1.042 8.314 8.240 -1.381 0.140 0.451 164 P HA 0.122 4.481 4.420 -0.321 -0.132 0.269 164 P C 0.138 177.209 177.300 -0.381 0.000 1.209 164 P CA -0.380 62.378 63.100 -0.570 0.000 0.776 164 P CB 0.809 32.173 31.700 -0.560 0.000 0.876 165 G N 0.989 109.661 108.800 -0.214 0.000 2.705 165 G HA2 -0.247 3.615 3.960 -0.164 0.000 0.214 165 G HA3 -0.247 3.761 3.960 -0.099 -0.107 0.214 165 G C 0.472 175.302 174.900 -0.116 0.000 1.321 165 G CA 1.121 46.133 45.100 -0.145 0.000 0.826 165 G HN 0.034 8.126 8.290 -0.132 0.118 0.595 166 G N 1.561 110.305 108.800 -0.094 0.000 3.003 166 G HA2 -0.088 3.831 3.960 -0.070 0.000 0.266 166 G HA3 -0.088 3.822 3.960 -0.084 0.000 0.266 166 G C -2.187 172.677 174.900 -0.059 0.000 0.755 166 G CA -0.917 44.136 45.100 -0.078 0.000 2.061 166 G HN 0.262 8.499 8.290 -0.089 0.000 0.599 167 A N 2.012 124.811 122.820 -0.035 0.000 2.444 167 A HA 0.651 5.035 4.320 0.107 0.000 0.332 167 A C -1.025 176.609 177.584 0.083 0.000 1.430 167 A CA -0.935 51.147 52.037 0.075 0.000 0.975 167 A CB 0.396 19.463 19.000 0.112 0.000 1.147 167 A HN -0.068 7.992 8.150 -0.055 0.057 0.524 168 G N 1.440 110.273 108.800 0.055 0.000 3.234 168 G HA2 0.281 4.258 3.960 0.027 0.000 0.159 168 G HA3 0.281 4.239 3.960 -0.004 0.000 0.159 168 G C -2.126 172.792 174.900 0.030 0.000 1.175 168 G CA -0.641 44.473 45.100 0.025 0.000 0.900 168 G HN -0.497 7.822 8.290 0.049 0.000 0.621 169 A N 0.466 123.294 122.820 0.013 0.000 3.106 169 A HA 0.215 4.551 4.320 0.026 0.000 0.306 169 A C -1.295 176.302 177.584 0.022 0.000 1.192 169 A CA -1.308 50.742 52.037 0.021 0.000 0.994 169 A CB 0.062 19.076 19.000 0.023 0.000 1.107 169 A HN 0.035 8.185 8.150 0.000 0.000 0.585 170 N N -1.220 117.487 118.700 0.012 0.000 2.454 170 N HA -0.254 4.484 4.740 -0.005 0.000 0.280 170 N C -1.701 173.774 175.510 -0.059 0.000 1.515 170 N CA 0.428 53.482 53.050 0.007 0.000 0.892 170 N CB 0.048 38.581 38.487 0.077 0.000 0.892 170 N HN 0.060 8.381 8.380 0.012 0.066 0.475 171 P HA -0.074 4.244 4.420 -0.171 0.000 0.223 171 P C -0.278 176.876 177.300 -0.243 0.000 1.151 171 P CA 2.096 65.017 63.100 -0.297 0.000 0.787 171 P CB 0.066 31.461 31.700 -0.509 0.000 0.788 172 F N -4.115 115.828 119.950 -0.012 0.000 2.179 172 F HA -0.067 4.479 4.527 0.032 0.000 0.292 172 F C 1.849 177.657 175.800 0.014 0.000 1.089 172 F CA 1.683 59.693 58.000 0.016 0.000 1.295 172 F CB -0.497 38.520 39.000 0.029 0.000 1.041 172 F HN -0.780 7.487 8.300 -0.223 -0.100 0.487 173 V N -0.468 119.572 119.914 0.211 0.000 2.453 173 V HA -0.491 3.683 4.120 0.090 0.000 0.247 173 V C 1.659 177.801 176.094 0.080 0.000 1.048 173 V CA 4.501 66.867 62.300 0.110 0.000 1.049 173 V CB 0.088 31.963 31.823 0.087 0.000 0.672 173 V HN 0.422 9.213 8.190 0.229 -0.463 0.457 174 V N 1.419 121.370 119.914 0.062 0.000 2.222 174 V HA -0.358 3.797 4.120 0.058 0.000 0.252 174 V C -0.598 175.531 176.094 0.058 0.000 1.060 174 V CA 6.732 69.062 62.300 0.050 0.000 1.027 174 V CB -3.024 28.809 31.823 0.017 0.000 0.644 174 V HN 0.519 8.634 8.190 0.051 0.105 0.448 175 P HA -0.053 4.398 4.420 0.051 0.000 0.224 175 P C 1.572 178.909 177.300 0.061 0.000 1.157 175 P CA 2.503 65.639 63.100 0.061 0.000 0.799 175 P CB -0.439 31.304 31.700 0.072 0.000 0.809 176 L N 0.006 121.265 121.223 0.059 0.000 1.994 176 L HA -0.259 4.065 4.340 -0.026 0.000 0.208 176 L C 2.154 179.039 176.870 0.024 0.000 1.071 176 L CA 3.305 58.150 54.840 0.009 0.000 0.745 176 L CB 0.159 42.227 42.059 0.014 0.000 0.892 176 L HN -0.737 7.426 8.230 0.078 0.113 0.431 177 I N -1.348 119.263 120.570 0.068 0.000 2.439 177 I HA -0.369 3.920 4.170 0.199 0.000 0.251 177 I C 1.745 177.916 176.117 0.090 0.000 1.139 177 I CA 1.664 63.054 61.300 0.150 0.000 1.438 177 I CB -1.717 36.394 38.000 0.185 0.000 1.085 177 I HN 0.924 9.037 8.210 0.067 0.138 0.427 178 A N 0.837 123.693 122.820 0.061 0.000 1.902 178 A HA -0.304 4.030 4.320 0.023 0.000 0.217 178 A C 2.106 179.677 177.584 -0.022 0.000 1.181 178 A CA 3.820 55.871 52.037 0.022 0.000 0.623 178 A CB -0.862 18.159 19.000 0.035 0.000 0.818 178 A HN 0.564 8.530 8.150 0.068 0.225 0.443 179 S N -0.641 115.082 115.700 0.039 0.000 2.348 179 S HA -0.336 4.153 4.470 0.031 0.000 0.221 179 S C 2.004 176.636 174.600 0.054 0.000 1.033 179 S CA 3.616 61.876 58.200 0.099 0.000 1.010 179 S CB -0.174 63.175 63.200 0.248 0.000 0.891 179 S HN 0.272 8.500 8.310 0.061 0.119 0.442 180 A N 1.024 123.937 122.820 0.155 0.000 2.070 180 A HA -0.207 4.253 4.320 0.233 0.000 0.220 180 A C 2.520 179.331 177.584 -1.288 0.000 1.159 180 A CA 2.809 54.799 52.037 -0.078 0.000 0.656 180 A CB -0.970 18.159 19.000 0.215 0.000 0.800 180 A HN -0.057 8.211 8.150 0.195 0.000 0.453 181 S N -0.676 114.383 115.700 -1.069 0.000 2.414 181 S HA -0.201 3.272 4.470 -1.662 0.000 0.227 181 S C 1.185 175.531 174.600 -0.423 0.000 1.022 181 S CA 4.239 61.887 58.200 -0.920 0.000 0.958 181 S CB 0.185 63.264 63.200 -0.202 0.000 0.797 181 S HN 0.048 7.810 8.310 -0.514 0.239 0.493 182 I N 0.325 120.709 120.570 -0.310 0.000 2.480 182 I HA -0.320 3.763 4.170 -0.145 0.000 0.251 182 I C 1.160 177.111 176.117 -0.276 0.000 1.124 182 I CA 2.544 63.722 61.300 -0.203 0.000 1.444 182 I CB 0.571 38.490 38.000 -0.135 0.000 1.098 182 I HN -0.318 7.592 8.210 -0.299 0.120 0.428 183 K N 0.663 120.822 120.400 -0.402 0.000 2.044 183 K HA -0.157 3.840 4.320 -0.538 0.000 0.204 183 K C 0.471 176.647 176.600 -0.707 0.000 1.045 183 K CA 2.358 58.270 56.287 -0.626 0.000 0.951 183 K CB 1.312 33.264 32.500 -0.914 0.000 0.738 183 K HN 0.117 7.929 8.250 -0.389 0.205 0.443 184 Y N -0.121 119.936 120.300 -0.404 0.000 2.880 184 Y HA 0.312 4.839 4.550 -0.038 0.000 0.329 184 Y C -1.723 174.204 175.900 0.045 0.000 1.156 184 Y CA -2.758 55.272 58.100 -0.116 0.000 1.348 184 Y CB -0.765 37.729 38.460 0.056 0.000 1.280 184 Y HN 0.011 7.841 8.280 -0.513 0.142 0.516 185 P HA -0.120 4.408 4.420 0.180 0.000 0.216 185 P C 0.758 178.261 177.300 0.339 0.000 1.153 185 P CA 2.153 65.373 63.100 0.200 0.000 0.844 185 P CB 0.695 32.459 31.700 0.106 0.000 0.787 186 H N -0.350 118.870 119.070 0.250 0.000 2.319 186 H HA -0.282 4.381 4.556 0.179 0.000 0.299 186 H C 1.573 177.087 175.328 0.311 0.000 1.092 186 H CA 3.832 60.026 56.048 0.244 0.000 1.302 186 H CB -0.444 29.458 29.762 0.233 0.000 1.373 186 H HN 0.206 8.730 8.280 0.420 0.007 0.497 187 M N -3.823 116.097 119.600 0.534 0.000 2.349 187 M HA -0.129 4.515 4.480 0.273 0.000 0.266 187 M C 1.281 177.879 176.300 0.497 0.000 1.076 187 M CA 1.106 56.712 55.300 0.510 0.000 1.126 187 M CB -0.540 32.471 32.600 0.685 0.000 1.392 187 M HN -0.100 8.615 8.290 0.709 0.000 0.440 188 F N -3.191 116.977 119.950 0.363 0.000 2.727 188 F HA 0.084 4.865 4.527 0.424 0.000 0.302 188 F C 1.708 177.608 175.800 0.167 0.000 1.097 188 F CA 0.930 59.113 58.000 0.305 0.000 1.330 188 F CB 0.004 39.139 39.000 0.226 0.000 1.084 188 F HN -0.583 8.153 8.300 0.922 0.117 0.578 189 I N -0.906 119.815 120.570 0.253 0.000 2.151 189 I HA -0.467 3.797 4.170 0.156 0.000 0.243 189 I C -0.301 175.869 176.117 0.088 0.000 1.080 189 I CA 2.845 64.227 61.300 0.136 0.000 1.339 189 I CB 0.029 38.062 38.000 0.054 0.000 1.039 189 I HN -0.641 7.562 8.210 0.269 0.168 0.409 190 N N -2.132 116.582 118.700 0.024 0.000 2.483 190 N HA -0.077 4.664 4.740 0.001 0.000 0.264 190 N C 1.290 176.782 175.510 -0.031 0.000 1.197 190 N CA 0.483 53.513 53.050 -0.034 0.000 0.927 190 N CB 0.322 38.733 38.487 -0.127 0.000 1.065 190 N HN -0.419 7.965 8.380 0.007 0.000 0.461 191 H N 5.126 124.205 119.070 0.014 0.000 2.460 191 H HA -0.307 4.277 4.556 0.047 0.000 0.297 191 H C 0.128 175.457 175.328 0.003 0.000 1.103 191 H CA 3.337 59.399 56.048 0.023 0.000 1.292 191 H CB 0.362 30.134 29.762 0.016 0.000 1.376 191 H HN 0.473 8.830 8.280 0.129 0.000 0.531 192 N N -2.801 115.407 118.700 -0.819 0.000 2.392 192 N HA -0.034 4.516 4.740 -0.317 0.000 0.177 192 N C 1.561 176.886 175.510 -0.307 0.000 1.066 192 N CA 1.526 54.251 53.050 -0.542 0.000 0.895 192 N CB 0.161 38.245 38.487 -0.671 0.000 0.988 192 N HN 0.034 7.854 8.380 -0.888 0.027 0.457 193 Q N 0.744 120.361 119.800 -0.304 0.000 2.046 193 Q HA -0.335 3.698 4.340 -0.513 0.000 0.200 193 Q C 1.989 177.765 176.000 -0.373 0.000 0.975 193 Q CA 3.911 59.462 55.803 -0.419 0.000 0.836 193 Q CB 0.121 28.647 28.738 -0.354 0.000 0.896 193 Q HN -0.404 7.578 8.270 -0.285 0.117 0.428 194 Q N -1.305 118.423 119.800 -0.120 0.000 2.224 194 Q HA -0.234 4.057 4.340 -0.080 0.000 0.203 194 Q C 1.788 177.839 176.000 0.086 0.000 0.970 194 Q CA 3.245 59.068 55.803 0.033 0.000 0.865 194 Q CB -0.914 28.014 28.738 0.316 0.000 0.922 194 Q HN -0.601 7.632 8.270 -0.061 0.000 0.445 195 V N 1.234 121.159 119.914 0.019 0.000 2.379 195 V HA -0.346 3.811 4.120 0.062 0.000 0.245 195 V C 2.266 178.347 176.094 -0.022 0.000 1.044 195 V CA 3.448 65.762 62.300 0.024 0.000 1.036 195 V CB -0.278 31.559 31.823 0.024 0.000 0.664 195 V HN -0.309 7.759 8.190 -0.022 0.109 0.453 196 S N 1.122 116.760 115.700 -0.104 0.000 2.406 196 S HA -0.304 4.131 4.470 -0.058 0.000 0.228 196 S C 1.560 176.108 174.600 -0.086 0.000 1.020 196 S CA 4.246 62.378 58.200 -0.113 0.000 0.965 196 S CB -0.121 62.954 63.200 -0.208 0.000 0.798 196 S HN 0.329 8.361 8.310 -0.158 0.183 0.488 197 F N 1.119 120.965 119.950 -0.173 0.000 2.120 197 F HA -0.436 3.969 4.527 -0.203 0.000 0.300 197 F C 1.836 177.319 175.800 -0.528 0.000 1.095 197 F CA 3.072 60.872 58.000 -0.333 0.000 1.249 197 F CB -0.129 38.624 39.000 -0.412 0.000 0.995 197 F HN 0.431 8.422 8.300 -0.174 0.205 0.480 198 K N -2.848 117.537 120.400 -0.026 0.000 2.365 198 K HA -0.311 3.952 4.320 -0.094 0.000 0.199 198 K C 1.371 177.921 176.600 -0.083 0.000 1.045 198 K CA 2.683 58.934 56.287 -0.060 0.000 0.962 198 K CB -0.684 31.838 32.500 0.036 0.000 0.759 198 K HN -0.474 7.808 8.250 0.065 0.007 0.469 199 A N 1.488 124.268 122.820 -0.067 0.000 1.854 199 A HA -0.123 4.211 4.320 0.024 0.000 0.214 199 A C 1.827 179.438 177.584 0.045 0.000 1.192 199 A CA 2.624 54.666 52.037 0.008 0.000 0.611 199 A CB -0.021 18.999 19.000 0.034 0.000 0.832 199 A HN -0.050 7.865 8.150 -0.066 0.196 0.442 200 Y N -4.979 115.360 120.300 0.066 0.000 2.561 200 Y HA -0.234 4.348 4.550 0.054 0.000 0.291 200 Y C 0.673 176.625 175.900 0.086 0.000 1.141 200 Y CA -0.523 57.616 58.100 0.065 0.000 1.303 200 Y CB -1.023 37.468 38.460 0.051 0.000 1.015 200 Y HN -0.721 7.558 8.280 -0.001 0.000 0.547 201 A N 1.206 123.788 122.820 -0.396 0.000 1.897 201 A HA -0.258 3.969 4.320 -0.155 0.000 0.215 201 A C 1.236 178.814 177.584 -0.010 0.000 1.181 201 A CA 2.625 54.532 52.037 -0.217 0.000 0.620 201 A CB -0.474 18.372 19.000 -0.256 0.000 0.821 201 A HN -0.405 7.357 8.150 -0.508 0.083 0.443 202 E N -3.232 116.983 120.200 0.025 0.000 2.338 202 E HA -0.280 4.146 4.350 0.127 0.000 0.197 202 E C 2.000 178.668 176.600 0.114 0.000 1.007 202 E CA 2.439 58.898 56.400 0.099 0.000 0.849 202 E CB -0.781 28.981 29.700 0.104 0.000 0.774 202 E HN -0.013 8.245 8.360 -0.009 0.097 0.506 203 K N -0.918 119.549 120.400 0.111 0.000 2.167 203 K HA -0.113 4.280 4.320 0.122 0.000 0.203 203 K C 1.038 177.702 176.600 0.107 0.000 1.052 203 K CA 1.303 57.664 56.287 0.123 0.000 0.956 203 K CB -0.259 32.329 32.500 0.147 0.000 0.735 203 K HN -0.814 7.330 8.250 0.102 0.167 0.451 204 I N -5.760 114.872 120.570 0.104 0.000 2.333 204 I HA -0.105 4.105 4.170 0.067 0.000 0.246 204 I C 1.774 177.898 176.117 0.012 0.000 1.106 204 I CA 2.644 63.985 61.300 0.067 0.000 1.411 204 I CB 0.199 38.250 38.000 0.085 0.000 1.082 204 I HN -0.784 7.400 8.210 0.116 0.096 0.420 205 V N -0.256 119.657 119.914 -0.003 0.000 2.453 205 V HA -0.579 3.436 4.120 -0.174 0.000 0.252 205 V C 1.226 177.267 176.094 -0.087 0.000 1.068 205 V CA 4.192 66.431 62.300 -0.102 0.000 1.070 205 V CB -0.666 31.116 31.823 -0.068 0.000 0.664 205 V HN -0.413 7.795 8.190 0.030 0.000 0.461 206 M N 0.539 120.157 119.600 0.031 0.000 2.426 206 M HA -0.422 4.145 4.480 0.146 0.000 0.261 206 M C 0.907 177.211 176.300 0.007 0.000 1.068 206 M CA 3.210 58.558 55.300 0.080 0.000 1.066 206 M CB -0.448 32.230 32.600 0.130 0.000 1.399 206 M HN -0.411 7.901 8.290 0.065 0.018 0.449 207 K N -2.798 117.584 120.400 -0.029 0.000 2.314 207 K HA -0.115 4.188 4.320 -0.027 0.000 0.198 207 K C 1.371 177.907 176.600 -0.107 0.000 1.045 207 K CA 2.395 58.655 56.287 -0.046 0.000 0.988 207 K CB -0.222 32.263 32.500 -0.024 0.000 0.783 207 K HN 0.605 8.641 8.250 -0.028 0.197 0.484 208 E N -0.602 119.499 120.200 -0.165 0.000 2.244 208 E HA -0.011 4.228 4.350 -0.185 0.000 0.196 208 E C 1.608 177.987 176.600 -0.369 0.000 0.939 208 E CA 1.304 57.562 56.400 -0.236 0.000 0.884 208 E CB 1.202 30.754 29.700 -0.247 0.000 0.850 208 E HN -0.052 8.043 8.360 -0.155 0.173 0.481 209 V N -5.636 113.999 119.914 -0.465 0.000 2.591 209 V HA -0.187 3.505 4.120 -0.713 0.000 0.249 209 V C 1.588 176.989 176.094 -1.154 0.000 1.053 209 V CA 3.096 64.971 62.300 -0.709 0.000 1.068 209 V CB -0.722 30.862 31.823 -0.397 0.000 0.689 209 V HN 0.762 8.584 8.190 -0.364 0.150 0.462 210 T N 2.999 117.185 114.554 -0.614 0.000 2.649 210 T HA -0.246 4.052 4.350 -0.088 0.000 0.268 210 T C -0.270 174.166 174.700 -0.441 0.000 1.036 210 T CA 7.035 68.905 62.100 -0.384 0.000 1.157 210 T CB -1.907 66.924 68.868 -0.062 0.000 0.861 210 T HN -0.400 7.650 8.240 -0.316 0.000 0.445 211 P HA -0.106 4.241 4.420 -0.121 0.000 0.222 211 P C 0.862 178.024 177.300 -0.230 0.000 1.147 211 P CA 2.378 65.351 63.100 -0.212 0.000 0.790 211 P CB -0.634 30.969 31.700 -0.162 0.000 0.780 212 L N -2.354 118.605 121.223 -0.441 0.000 2.395 212 L HA -0.137 4.163 4.340 -0.066 0.000 0.218 212 L C 1.007 177.900 176.870 0.039 0.000 1.130 212 L CA 2.220 56.932 54.840 -0.213 0.000 0.826 212 L CB -0.817 41.110 42.059 -0.220 0.000 0.941 212 L HN 0.294 7.933 8.230 -0.726 0.155 0.451 213 F N -5.098 114.866 119.950 0.023 0.000 2.797 213 F HA 0.121 4.649 4.527 0.002 0.000 0.302 213 F C 0.648 176.455 175.800 0.011 0.000 1.130 213 F CA -1.768 56.237 58.000 0.009 0.000 1.387 213 F CB -1.602 37.401 39.000 0.004 0.000 1.107 213 F HN 0.109 7.834 8.300 -0.645 0.188 0.577 214 N N -1.243 117.531 118.700 0.123 0.000 2.251 214 N HA -0.092 4.700 4.740 0.087 0.000 0.181 214 N C -0.021 175.529 175.510 0.067 0.000 1.019 214 N CA 1.620 54.715 53.050 0.075 0.000 0.862 214 N CB 1.288 39.790 38.487 0.024 0.000 0.992 214 N HN -0.547 7.657 8.380 0.048 0.205 0.429 215 K N -0.309 120.129 120.400 0.063 0.000 2.298 215 K HA 0.071 4.416 4.320 0.041 0.000 0.280 215 K C 0.686 177.324 176.600 0.064 0.000 1.032 215 K CA 0.230 56.549 56.287 0.054 0.000 0.958 215 K CB 0.065 32.593 32.500 0.046 0.000 0.978 215 K HN -0.670 7.616 8.250 0.061 0.000 0.472 216 G N 4.483 113.311 108.800 0.046 0.000 2.603 216 G HA2 -0.302 3.676 3.960 0.030 0.000 0.245 216 G HA3 -0.302 3.684 3.960 0.044 0.000 0.245 216 G C -0.561 174.362 174.900 0.037 0.000 1.195 216 G CA 0.541 45.664 45.100 0.039 0.000 0.953 216 G HN 0.263 8.576 8.290 0.038 0.000 0.566 217 T N -0.751 113.823 114.554 0.033 0.000 3.794 217 T HA 0.047 4.417 4.350 0.034 0.000 0.300 217 T C -0.645 174.065 174.700 0.016 0.000 0.961 217 T CA -0.894 61.221 62.100 0.026 0.000 1.025 217 T CB 0.611 69.487 68.868 0.014 0.000 1.175 217 T HN 0.070 8.329 8.240 0.031 0.000 0.474 218 M N 3.310 122.925 119.600 0.026 0.000 2.233 218 M HA 0.214 4.636 4.480 -0.097 0.000 0.350 218 M C -2.119 174.166 176.300 -0.026 0.000 1.176 218 M CA -0.812 54.465 55.300 -0.039 0.000 1.150 218 M CB 1.234 33.837 32.600 0.004 0.000 1.530 218 M HN -0.234 8.091 8.290 0.059 0.000 0.459 219 P HA 0.201 4.656 4.420 0.058 0.000 0.276 219 P C -1.930 175.342 177.300 -0.047 0.000 1.244 219 P CA -1.083 62.014 63.100 -0.006 0.000 0.801 219 P CB 0.814 32.586 31.700 0.119 0.000 1.006 220 T N -3.275 111.340 114.554 0.101 0.000 2.849 220 T HA 0.138 4.706 4.350 0.364 0.000 0.284 220 T C 0.246 175.039 174.700 0.156 0.000 1.004 220 T CA -2.568 59.651 62.100 0.198 0.000 1.021 220 T CB -1.151 67.835 68.868 0.197 0.000 1.013 220 T HN -0.206 8.108 8.240 0.124 0.000 0.527 221 P HA -0.250 4.261 4.420 0.152 0.000 0.215 221 P C 1.364 178.794 177.300 0.217 0.000 1.153 221 P CA 3.182 66.412 63.100 0.217 0.000 0.853 221 P CB 0.107 31.982 31.700 0.292 0.000 0.788 222 Q N -1.525 118.384 119.800 0.181 0.000 2.083 222 Q HA -0.461 3.957 4.340 0.130 0.000 0.198 222 Q C 1.974 178.050 176.000 0.127 0.000 0.969 222 Q CA 4.019 59.905 55.803 0.137 0.000 0.838 222 Q CB -0.557 28.248 28.738 0.111 0.000 0.900 222 Q HN 0.487 8.869 8.270 0.187 0.000 0.436 223 Q N -0.287 119.596 119.800 0.139 0.000 2.079 223 Q HA -0.285 4.105 4.340 0.083 0.000 0.200 223 Q C 1.847 177.927 176.000 0.134 0.000 0.974 223 Q CA 3.234 59.108 55.803 0.117 0.000 0.840 223 Q CB -0.585 28.225 28.738 0.119 0.000 0.898 223 Q HN -0.235 8.126 8.270 0.151 0.000 0.430 224 F N 1.617 121.575 119.950 0.014 0.000 2.163 224 F HA -0.325 4.202 4.527 -0.000 0.000 0.297 224 F C 1.668 177.488 175.800 0.033 0.000 1.094 224 F CA 3.419 61.420 58.000 0.002 0.000 1.290 224 F CB 0.392 39.364 39.000 -0.048 0.000 1.017 224 F HN 0.631 8.997 8.300 0.309 0.119 0.483 225 Q N 0.399 120.312 119.800 0.189 0.000 2.061 225 Q HA -0.460 3.946 4.340 0.110 0.000 0.204 225 Q C 2.046 178.059 176.000 0.021 0.000 0.984 225 Q CA 4.020 59.887 55.803 0.107 0.000 0.846 225 Q CB -0.274 28.555 28.738 0.153 0.000 0.902 225 Q HN 0.839 9.139 8.270 0.278 0.137 0.421 226 L N -0.850 120.391 121.223 0.031 0.000 2.012 226 L HA -0.275 4.216 4.340 0.025 -0.136 0.210 226 L C 2.558 179.413 176.870 -0.025 0.000 1.073 226 L CA 3.611 58.460 54.840 0.015 0.000 0.748 226 L CB -0.005 42.070 42.059 0.028 0.000 0.891 226 L HN 0.333 8.489 8.230 0.063 0.111 0.431 227 T N 0.229 114.739 114.554 -0.074 0.000 2.803 227 T HA -0.454 3.859 4.350 -0.062 0.000 0.269 227 T C 1.576 176.185 174.700 -0.151 0.000 1.052 227 T CA 5.050 67.079 62.100 -0.119 0.000 1.136 227 T CB -0.248 68.513 68.868 -0.179 0.000 0.864 227 T HN -0.404 7.799 8.240 -0.063 0.000 0.467 228 I N 0.825 121.261 120.570 -0.223 0.000 2.235 228 I HA -0.479 3.605 4.170 -0.144 0.000 0.241 228 I C 1.497 177.664 176.117 0.085 0.000 1.085 228 I CA 3.198 64.418 61.300 -0.133 0.000 1.378 228 I CB 0.127 37.989 38.000 -0.230 0.000 1.076 228 I HN 0.131 7.965 8.210 -0.260 0.220 0.415 229 E N 2.044 122.281 120.200 0.061 0.000 2.130 229 E HA -0.472 3.942 4.350 0.107 0.000 0.196 229 E C 2.258 178.906 176.600 0.080 0.000 0.998 229 E CA 3.630 60.079 56.400 0.082 0.000 0.806 229 E CB -0.352 29.377 29.700 0.047 0.000 0.738 229 E HN 0.940 9.168 8.360 0.013 0.140 0.459 230 N N -0.843 117.891 118.700 0.058 0.000 2.258 230 N HA -0.256 4.506 4.740 0.038 0.000 0.187 230 N C 2.450 178.027 175.510 0.112 0.000 1.012 230 N CA 3.336 56.419 53.050 0.055 0.000 0.870 230 N CB 0.165 38.667 38.487 0.026 0.000 0.977 230 N HN 0.483 8.749 8.380 0.029 0.131 0.434 231 I N -2.687 118.016 120.570 0.221 0.000 3.427 231 I HA -0.098 4.256 4.170 0.307 0.000 0.288 231 I C 0.247 176.577 176.117 0.355 0.000 1.249 231 I CA 1.916 63.463 61.300 0.412 0.000 1.421 231 I CB -0.084 38.212 38.000 0.493 0.000 1.086 231 I HN 0.497 8.649 8.210 0.221 0.190 0.448 232 A N 2.117 125.030 122.820 0.155 0.000 1.898 232 A HA -0.140 3.342 4.320 -1.397 0.000 0.214 232 A C 1.836 179.294 177.584 -0.210 0.000 1.183 232 A CA 2.627 54.398 52.037 -0.444 0.000 0.622 232 A CB -0.276 18.641 19.000 -0.138 0.000 0.824 232 A HN -0.029 8.102 8.150 0.266 0.178 0.444 233 N N -1.921 116.745 118.700 -0.057 0.000 2.244 233 N HA -0.274 4.435 4.740 -0.053 0.000 0.183 233 N C 1.976 177.468 175.510 -0.030 0.000 1.016 233 N CA 3.468 56.495 53.050 -0.038 0.000 0.866 233 N CB 0.213 38.696 38.487 -0.006 0.000 0.980 233 N HN 0.789 9.031 8.380 0.002 0.139 0.430 234 K N 0.940 121.345 120.400 0.008 0.000 2.062 234 K HA -0.242 4.056 4.320 -0.036 0.000 0.205 234 K C 1.658 178.208 176.600 -0.082 0.000 1.051 234 K CA 2.243 58.525 56.287 -0.010 0.000 0.941 234 K CB -0.381 32.160 32.500 0.068 0.000 0.719 234 K HN -0.595 7.559 8.250 0.046 0.124 0.440 235 Y N -3.092 117.139 120.300 -0.114 0.000 2.519 235 Y HA -0.138 4.367 4.550 -0.074 0.000 0.287 235 Y C 1.400 177.200 175.900 -0.167 0.000 1.128 235 Y CA 2.559 60.573 58.100 -0.144 0.000 1.282 235 Y CB 0.444 38.758 38.460 -0.243 0.000 1.027 235 Y HN -0.706 7.643 8.280 0.115 0.000 0.551 236 L N -1.406 119.782 121.223 -0.058 0.000 1.955 236 L HA -0.375 3.914 4.340 -0.086 0.000 0.213 236 L C 0.929 177.765 176.870 -0.056 0.000 1.072 236 L CA 2.884 57.680 54.840 -0.074 0.000 0.755 236 L CB 0.216 42.229 42.059 -0.077 0.000 0.888 236 L HN 0.178 8.194 8.230 -0.070 0.172 0.432 237 Q N -2.439 117.324 119.800 -0.062 0.000 1.742 237 Q HA -0.337 3.974 4.340 -0.047 0.000 0.336 237 Q C 0.238 176.195 176.000 -0.071 0.000 0.966 237 Q CA 2.469 58.236 55.803 -0.059 0.000 0.893 237 Q CB -0.148 28.556 28.738 -0.057 0.000 0.927 237 Q HN -0.313 7.918 8.270 -0.065 0.000 0.417 238 N N -0.167 118.473 118.700 -0.100 0.000 2.671 238 N HA -0.394 4.263 4.740 -0.138 0.000 0.261 238 N C 0.106 175.572 175.510 -0.073 0.000 1.053 238 N CA 0.528 53.507 53.050 -0.119 0.000 0.732 238 N CB -1.333 37.062 38.487 -0.153 0.000 0.887 238 N HN 0.218 8.535 8.380 -0.104 0.000 0.546 239 A N -0.131 122.654 122.820 -0.059 0.000 1.691 239 A HA -0.375 3.922 4.320 -0.037 0.000 0.227 239 A C 0.369 177.933 177.584 -0.033 0.000 0.423 239 A CA 1.203 53.216 52.037 -0.041 0.000 1.102 239 A CB -0.794 18.183 19.000 -0.038 0.000 1.455 239 A HN 0.592 8.705 8.150 -0.062 0.000 0.714 240 S N 0.000 115.680 115.700 -0.033 0.000 2.498 240 S HA 0.000 4.456 4.470 -0.024 0.000 0.327 240 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 240 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 240 S HN 0.000 8.181 8.310 -0.038 0.106 0.517