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 2gfu_1_A DATA FIRST_RESID 68 DATA SEQUENCE KAKNLNGGLR RSVAPAAPTS SDFSPGDLVW AKMEGYPWWP SLVYNHPFDG DATA SEQUENCE TFIREKGKSV RVHVQFFDDS PTRGWVSKRL LKPYTGSKSK EAQKGGHFYS DATA SEQUENCE AKPEILRAMQ RADEALNKDK IKRLELAVSD EPSE 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 68 K HA 0.000 4.322 4.320 0.003 0.000 0.191 68 K C 0.000 176.603 176.600 0.004 0.000 0.988 68 K CA 0.000 56.289 56.287 0.004 0.000 0.838 68 K CB 0.000 32.502 32.500 0.003 0.000 1.064 69 A N 2.378 125.201 122.820 0.005 0.000 2.728 69 A HA 0.107 4.431 4.320 0.007 0.000 0.258 69 A C -0.876 176.713 177.584 0.008 0.000 1.454 69 A CA 0.244 52.285 52.037 0.007 0.000 1.146 69 A CB -0.798 18.207 19.000 0.008 0.000 0.985 69 A HN 0.216 8.369 8.150 0.005 0.000 0.603 70 K N 0.182 120.586 120.400 0.007 0.000 2.897 70 K HA 0.099 4.424 4.320 0.009 0.000 0.243 70 K C -1.726 174.877 176.600 0.006 0.000 1.189 70 K CA 0.127 56.419 56.287 0.008 0.000 1.032 70 K CB 1.108 33.613 32.500 0.008 0.000 1.302 70 K HN -0.478 7.670 8.250 0.006 0.105 0.568 71 N N 3.286 121.989 118.700 0.005 0.000 2.411 71 N HA 0.105 4.848 4.740 0.004 0.000 0.259 71 N C 0.551 176.063 175.510 0.004 0.000 1.103 71 N CA 0.156 53.209 53.050 0.004 0.000 0.954 71 N CB 0.085 38.573 38.487 0.003 0.000 1.085 71 N HN 0.242 8.625 8.380 0.005 0.000 0.485 72 L N 4.728 125.954 121.223 0.004 0.000 3.911 72 L HA -0.370 3.973 4.340 0.004 0.000 0.053 72 L C -1.313 175.560 176.870 0.006 0.000 4.160 72 L CA 2.572 57.414 54.840 0.004 0.000 0.837 72 L CB -0.661 41.399 42.059 0.003 0.000 3.418 72 L HN 0.643 8.876 8.230 0.004 0.000 0.897 73 N N -0.941 117.762 118.700 0.006 0.000 2.170 73 N HA 0.043 4.790 4.740 0.010 0.000 0.222 73 N C 0.323 175.839 175.510 0.010 0.000 1.218 73 N CA -0.278 52.777 53.050 0.009 0.000 0.889 73 N CB 1.533 40.025 38.487 0.008 0.000 1.083 73 N HN 0.130 8.513 8.380 0.004 0.000 0.520 74 G N 1.096 109.901 108.800 0.008 0.000 2.168 74 G HA2 -0.416 3.548 3.960 0.007 0.000 0.257 74 G HA3 -0.416 3.551 3.960 0.012 0.000 0.257 74 G C -0.457 174.448 174.900 0.008 0.000 0.997 74 G CA 1.198 46.303 45.100 0.009 0.000 0.708 74 G HN 0.309 8.482 8.290 0.006 0.120 0.520 75 G N -3.377 105.426 108.800 0.004 0.000 2.163 75 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.207 75 G HA3 -0.302 3.658 3.960 0.000 0.000 0.207 75 G C -1.559 173.339 174.900 -0.004 0.000 2.263 75 G CA 0.232 45.332 45.100 -0.001 0.000 1.616 75 G HN 0.005 8.258 8.290 0.003 0.038 0.521 76 L N 0.244 121.466 121.223 -0.002 0.000 2.959 76 L HA 0.477 4.812 4.340 -0.008 0.000 0.222 76 L C 0.154 177.027 176.870 0.006 0.000 1.653 76 L CA -0.880 53.957 54.840 -0.006 0.000 2.504 76 L CB 0.781 42.828 42.059 -0.019 0.000 2.343 76 L HN -0.174 8.058 8.230 0.003 0.000 0.729 77 R N -0.699 119.806 120.500 0.010 0.000 2.057 77 R HA -0.115 4.240 4.340 0.025 0.000 0.229 77 R C 0.956 177.279 176.300 0.039 0.000 1.136 77 R CA 1.792 57.907 56.100 0.025 0.000 0.952 77 R CB -0.104 30.213 30.300 0.029 0.000 0.848 77 R HN 0.031 8.302 8.270 0.001 0.000 0.430 78 R N -1.746 118.781 120.500 0.044 0.000 2.548 78 R HA 0.284 4.660 4.340 0.061 0.000 0.449 78 R C -0.606 175.726 176.300 0.052 0.000 0.928 78 R CA -0.567 55.571 56.100 0.063 0.000 1.107 78 R CB 0.833 31.192 30.300 0.099 0.000 1.557 78 R HN 0.099 8.390 8.270 0.036 0.000 0.584 79 S N -2.799 112.922 115.700 0.034 0.000 1.637 79 S HA -0.445 4.145 4.470 0.018 -0.109 0.232 79 S C -0.197 174.418 174.600 0.026 0.000 0.808 79 S CA 3.154 61.369 58.200 0.026 0.000 1.437 79 S CB -1.008 62.208 63.200 0.026 0.000 1.838 79 S HN 0.343 8.670 8.310 0.028 0.000 0.525 80 V N 3.449 123.385 119.914 0.037 0.000 2.521 80 V HA -0.124 4.014 4.120 0.031 0.000 0.286 80 V C -1.046 175.070 176.094 0.037 0.000 1.034 80 V CA 0.575 62.898 62.300 0.039 0.000 1.045 80 V CB 0.435 32.288 31.823 0.050 0.000 0.974 80 V HN -0.233 7.903 8.190 0.046 0.081 0.480 81 A N 7.835 130.673 122.820 0.030 0.000 2.288 81 A HA 0.441 4.778 4.320 0.028 0.000 0.328 81 A C -1.328 176.277 177.584 0.035 0.000 1.123 81 A CA -1.856 50.197 52.037 0.026 0.000 0.861 81 A CB -0.153 18.853 19.000 0.010 0.000 1.272 81 A HN 0.152 8.318 8.150 0.027 0.000 0.490 82 P HA 0.046 4.498 4.420 0.053 0.000 0.200 82 P C -1.539 175.782 177.300 0.035 0.000 1.072 82 P CA 0.131 63.259 63.100 0.046 0.000 0.721 82 P CB 0.688 32.422 31.700 0.057 0.000 0.730 83 A N -2.734 120.104 122.820 0.031 0.000 3.168 83 A HA 0.018 4.347 4.320 0.015 0.000 0.286 83 A C -2.126 175.470 177.584 0.019 0.000 1.026 83 A CA -0.303 51.747 52.037 0.022 0.000 0.563 83 A CB 0.382 19.397 19.000 0.026 0.000 1.586 83 A HN -0.220 7.950 8.150 0.033 0.000 0.741 84 A N 0.551 123.381 122.820 0.016 0.000 2.269 84 A HA 0.456 4.781 4.320 0.007 0.000 0.302 84 A C -2.114 175.482 177.584 0.020 0.000 1.266 84 A CA -2.311 49.734 52.037 0.012 0.000 0.894 84 A CB -0.824 18.180 19.000 0.007 0.000 1.147 84 A HN 0.030 8.190 8.150 0.016 0.000 0.537 85 P HA 0.164 4.607 4.420 0.038 0.000 0.281 85 P C -1.382 175.930 177.300 0.021 0.000 1.264 85 P CA -0.366 62.752 63.100 0.030 0.000 0.824 85 P CB 1.338 33.061 31.700 0.038 0.000 1.092 86 T N -2.250 112.318 114.554 0.025 0.000 3.567 86 T HA 0.151 4.506 4.350 0.009 0.000 0.314 86 T C -1.166 173.547 174.700 0.023 0.000 0.942 86 T CA 0.255 62.365 62.100 0.017 0.000 0.997 86 T CB -0.387 68.491 68.868 0.017 0.000 1.205 86 T HN -0.413 7.848 8.240 0.035 0.000 0.518 87 S N 0.555 116.275 115.700 0.033 0.000 2.533 87 S HA 0.198 4.695 4.470 0.045 0.000 0.271 87 S C -1.760 172.879 174.600 0.066 0.000 1.143 87 S CA -0.073 58.160 58.200 0.055 0.000 0.891 87 S CB 0.922 64.171 63.200 0.081 0.000 1.105 87 S HN -0.646 7.684 8.310 0.035 0.000 0.468 88 S N 1.113 116.857 115.700 0.073 0.000 3.644 88 S HA -0.236 4.355 4.470 0.202 0.000 0.584 88 S C -2.428 172.100 174.600 -0.120 0.000 0.658 88 S CA 0.666 58.953 58.200 0.144 0.000 1.414 88 S CB -0.083 63.345 63.200 0.380 0.000 0.901 88 S HN 0.455 8.811 8.310 0.077 0.000 0.867 89 D N -0.368 119.571 120.400 -0.769 0.000 2.346 89 D HA 0.154 4.701 4.640 -0.154 0.000 0.255 89 D C -1.784 174.034 176.300 -0.802 0.000 1.276 89 D CA -0.993 52.699 54.000 -0.513 0.000 0.941 89 D CB -0.227 40.441 40.800 -0.221 0.000 1.199 89 D HN -0.218 7.339 8.370 -1.354 0.000 0.537 90 F N 1.564 121.587 119.950 0.121 0.000 2.493 90 F HA 0.244 4.771 4.527 0.000 0.000 0.329 90 F C -0.321 175.483 175.800 0.007 0.000 1.126 90 F CA -1.091 56.937 58.000 0.047 0.000 0.937 90 F CB 2.854 41.889 39.000 0.058 0.000 1.146 90 F HN -0.183 8.240 8.300 0.204 0.000 0.442 91 S N 2.953 118.581 115.700 -0.120 0.000 2.704 91 S HA 0.345 4.386 4.470 -0.715 0.000 0.305 91 S C -1.743 172.626 174.600 -0.386 0.000 1.107 91 S CA -2.878 54.934 58.200 -0.646 0.000 0.993 91 S CB 0.954 63.350 63.200 -1.340 0.000 1.110 91 S HN 0.128 8.371 8.310 -0.113 0.000 0.534 92 P HA -0.367 4.084 4.420 -0.087 -0.083 0.265 92 P C -0.033 177.186 177.300 -0.135 0.000 1.193 92 P CA 0.411 63.416 63.100 -0.159 0.000 0.765 92 P CB -0.103 31.526 31.700 -0.118 0.000 0.823 93 G N 4.611 113.361 108.800 -0.083 0.000 2.316 93 G HA2 -0.353 3.585 3.960 -0.036 0.000 0.203 93 G HA3 -0.353 3.558 3.960 -0.082 0.000 0.203 93 G C -1.239 173.613 174.900 -0.080 0.000 0.999 93 G CA -0.192 44.867 45.100 -0.068 0.000 0.649 93 G HN 0.836 9.093 8.290 -0.056 0.000 0.489 94 D N 0.333 120.667 120.400 -0.111 0.000 2.423 94 D HA 0.364 4.867 4.640 -0.230 0.000 0.255 94 D C -1.104 175.144 176.300 -0.085 0.000 1.174 94 D CA -0.774 53.129 54.000 -0.163 0.000 1.008 94 D CB 1.695 42.378 40.800 -0.194 0.000 1.101 94 D HN -0.774 7.478 8.370 -0.103 0.057 0.516 95 L N -1.191 120.000 121.223 -0.053 0.000 2.325 95 L HA 0.330 4.747 4.340 -0.074 -0.122 0.279 95 L C -0.861 175.986 176.870 -0.038 0.000 1.054 95 L CA -0.908 53.923 54.840 -0.015 0.000 0.804 95 L CB 0.529 42.628 42.059 0.066 0.000 1.200 95 L HN 0.040 8.213 8.230 -0.095 0.000 0.436 96 V N -3.737 116.108 119.914 -0.116 0.000 2.888 96 V HA 0.711 4.890 4.120 -0.192 -0.174 0.309 96 V C -1.375 174.654 176.094 -0.109 0.000 1.114 96 V CA -2.405 59.810 62.300 -0.142 0.000 0.940 96 V CB 4.068 35.825 31.823 -0.109 0.000 1.021 96 V HN 0.754 8.732 8.190 -0.167 0.112 0.426 97 W N 5.254 126.396 121.300 -0.263 0.000 2.361 97 W HA 0.369 5.070 4.660 -0.131 -0.120 0.309 97 W C -0.938 175.591 176.519 0.016 0.000 1.122 97 W CA -1.227 56.002 57.345 -0.192 0.000 1.208 97 W CB 1.412 30.524 29.460 -0.580 0.000 1.246 97 W HN 0.585 8.736 8.180 0.073 0.073 0.490 98 A N 2.595 125.514 122.820 0.166 0.000 2.340 98 A HA 0.833 5.407 4.320 0.130 -0.176 0.331 98 A C -2.079 175.335 177.584 -0.284 0.000 1.140 98 A CA -2.174 49.865 52.037 0.003 0.000 0.801 98 A CB 3.384 22.316 19.000 -0.115 0.000 1.234 98 A HN 1.100 9.247 8.150 -0.005 0.000 0.469 99 K N 1.589 121.735 120.400 -0.424 0.000 2.259 99 K HA 0.309 4.164 4.320 -0.775 0.000 0.249 99 K C -1.445 175.061 176.600 -0.158 0.000 0.942 99 K CA -1.206 54.659 56.287 -0.704 0.000 0.816 99 K CB 3.103 34.886 32.500 -1.194 0.000 1.155 99 K HN -0.145 8.009 8.250 -0.161 0.000 0.428 100 M N 2.577 122.168 119.600 -0.015 0.000 2.591 100 M HA 0.319 4.851 4.480 0.087 0.000 0.306 100 M C -1.143 175.280 176.300 0.206 0.000 1.190 100 M CA -0.610 54.755 55.300 0.110 0.000 0.889 100 M CB 4.067 36.678 32.600 0.018 0.000 1.728 100 M HN 0.289 8.557 8.290 -0.037 0.000 0.458 101 E N 3.862 124.191 120.200 0.215 0.000 1.943 101 E HA -0.184 4.248 4.350 0.137 0.000 0.254 101 E C 0.122 176.881 176.600 0.266 0.000 1.239 101 E CA 1.367 57.890 56.400 0.205 0.000 1.027 101 E CB -2.589 27.201 29.700 0.150 0.000 1.087 101 E HN 0.729 9.182 8.360 0.155 0.000 0.437 102 G N -0.299 108.613 108.800 0.186 0.000 2.168 102 G HA2 -0.301 3.672 3.960 0.021 0.000 0.197 102 G HA3 -0.301 3.633 3.960 -0.043 0.000 0.197 102 G C -0.738 174.134 174.900 -0.048 0.000 0.997 102 G CA -0.265 44.856 45.100 0.035 0.000 0.658 102 G HN -0.171 8.215 8.290 0.160 0.000 0.513 103 Y N 0.428 120.765 120.300 0.061 0.000 2.567 103 Y HA 0.317 4.931 4.550 0.107 0.000 0.333 103 Y C -1.878 174.040 175.900 0.030 0.000 1.106 103 Y CA -3.061 55.103 58.100 0.106 0.000 1.157 103 Y CB 0.329 38.932 38.460 0.238 0.000 1.277 103 Y HN -0.326 8.109 8.280 0.440 0.109 0.490 104 P HA 0.017 4.413 4.420 -0.040 0.000 0.274 104 P C -1.412 175.799 177.300 -0.148 0.000 1.256 104 P CA -1.072 62.005 63.100 -0.037 0.000 0.795 104 P CB 0.647 32.282 31.700 -0.110 0.000 1.038 105 W N -0.410 120.844 121.300 -0.077 0.000 2.435 105 W HA -0.298 4.407 4.660 0.075 0.000 0.337 105 W C -0.322 176.087 176.519 -0.184 0.000 1.300 105 W CA 0.883 58.205 57.345 -0.038 0.000 1.298 105 W CB 0.278 29.740 29.460 0.003 0.000 1.217 105 W HN 0.119 8.307 8.180 0.013 0.000 0.565 106 W N 5.832 127.285 121.300 0.254 0.000 2.543 106 W HA 0.385 5.082 4.660 0.063 0.000 0.318 106 W C -2.568 173.886 176.519 -0.109 0.000 1.002 106 W CA -2.958 54.354 57.345 -0.056 0.000 1.302 106 W CB 3.010 32.087 29.460 -0.639 0.000 1.299 106 W HN 0.507 8.906 8.180 0.366 0.000 0.424 107 P HA -0.018 3.929 4.420 -0.788 0.000 0.264 107 P C -1.586 175.556 177.300 -0.263 0.000 1.229 107 P CA 0.204 63.011 63.100 -0.488 0.000 0.780 107 P CB -0.219 30.889 31.700 -0.988 0.000 0.808 108 S N 3.994 119.438 115.700 -0.427 0.000 2.638 108 S HA 0.477 4.433 4.470 -0.857 0.000 0.302 108 S C -1.412 172.875 174.600 -0.521 0.000 1.096 108 S CA -2.287 55.585 58.200 -0.548 0.000 0.953 108 S CB 4.006 67.006 63.200 -0.333 0.000 1.107 108 S HN 0.211 8.270 8.310 -0.417 0.000 0.503 109 L N 1.675 122.539 121.223 -0.598 0.000 2.341 109 L HA 0.620 4.978 4.340 -0.206 -0.141 0.278 109 L C -2.117 174.662 176.870 -0.153 0.000 1.005 109 L CA -1.400 53.239 54.840 -0.336 0.000 0.818 109 L CB 3.988 45.802 42.059 -0.410 0.000 1.259 109 L HN -0.008 7.930 8.230 -0.683 -0.118 0.418 110 V N 7.315 127.198 119.914 -0.052 0.000 2.408 110 V HA 0.156 4.304 4.120 0.047 0.000 0.267 110 V C -2.596 173.522 176.094 0.041 0.000 1.047 110 V CA -1.048 61.266 62.300 0.023 0.000 0.937 110 V CB 0.673 32.528 31.823 0.053 0.000 0.999 110 V HN 0.632 8.681 8.190 -0.057 0.107 0.472 111 Y N 8.313 128.557 120.300 -0.094 0.000 2.499 111 Y HA 0.311 4.786 4.550 -0.125 0.000 0.347 111 Y C -2.797 172.933 175.900 -0.283 0.000 0.987 111 Y CA -2.231 55.774 58.100 -0.159 0.000 1.044 111 Y CB 3.511 41.862 38.460 -0.182 0.000 1.245 111 Y HN -0.576 7.770 8.280 0.111 0.000 0.461 112 N N 4.250 122.356 118.700 -0.990 0.000 2.457 112 N HA -0.063 3.825 4.740 -1.419 0.000 0.250 112 N C -0.958 173.785 175.510 -1.278 0.000 0.982 112 N CA -1.422 51.019 53.050 -1.016 0.000 0.941 112 N CB 0.894 39.189 38.487 -0.320 0.000 1.120 112 N HN 0.016 7.997 8.380 -0.665 0.000 0.505 113 H N 7.070 125.265 119.070 -1.459 0.000 2.607 113 H HA 0.185 4.279 4.556 -0.770 0.000 0.367 113 H C -0.136 174.867 175.328 -0.543 0.000 1.181 113 H CA 0.417 55.934 56.048 -0.884 0.000 1.402 113 H CB 0.904 30.223 29.762 -0.738 0.000 1.474 113 H HN 0.220 7.420 8.280 -1.800 0.000 0.596 114 P HA -0.202 4.182 4.420 -0.301 -0.145 0.229 114 P C -1.335 175.832 177.300 -0.221 0.000 1.147 114 P CA 1.613 64.412 63.100 -0.502 0.000 0.766 114 P CB -0.127 31.259 31.700 -0.523 0.000 0.775 115 F N -3.574 116.371 119.950 -0.008 0.000 2.798 115 F HA 0.073 4.633 4.527 0.056 0.000 0.291 115 F C -0.848 175.017 175.800 0.108 0.000 1.174 115 F CA -2.740 55.313 58.000 0.088 0.000 1.392 115 F CB -0.716 38.410 39.000 0.210 0.000 0.966 115 F HN -0.406 7.525 8.300 -0.395 0.132 0.509 116 D N -0.768 119.711 120.400 0.132 0.000 2.382 116 D HA -0.071 4.872 4.640 0.156 -0.210 0.240 116 D C 1.349 177.718 176.300 0.114 0.000 1.146 116 D CA 0.394 54.449 54.000 0.093 0.000 0.897 116 D CB 0.572 41.355 40.800 -0.029 0.000 1.197 116 D HN -0.745 7.556 8.370 0.033 0.089 0.432 117 G N -0.108 108.765 108.800 0.122 0.000 2.259 117 G HA2 -0.254 3.757 3.960 0.085 0.000 0.217 117 G HA3 -0.254 3.760 3.960 0.090 0.000 0.217 117 G C -0.757 174.234 174.900 0.152 0.000 1.001 117 G CA 0.036 45.201 45.100 0.109 0.000 0.627 117 G HN 0.422 8.793 8.290 0.134 0.000 0.501 118 T N 2.392 117.071 114.554 0.207 0.000 2.900 118 T HA 0.411 4.899 4.350 0.230 0.000 0.295 118 T C -1.779 173.116 174.700 0.325 0.000 1.044 118 T CA -1.405 60.828 62.100 0.220 0.000 0.995 118 T CB 2.340 71.290 68.868 0.135 0.000 1.072 118 T HN -0.621 7.677 8.240 0.229 0.080 0.473 119 F N -0.997 118.994 119.950 0.067 0.000 2.856 119 F HA 0.387 4.816 4.527 -0.163 0.000 0.338 119 F C -2.558 173.144 175.800 -0.164 0.000 1.100 119 F CA -0.769 57.163 58.000 -0.114 0.000 1.150 119 F CB 0.852 39.833 39.000 -0.031 0.000 1.101 119 F HN 0.233 8.636 8.300 0.172 0.000 0.548 120 I N -4.237 116.032 120.570 -0.503 0.000 2.525 120 I HA 0.706 4.792 4.170 -0.369 -0.138 0.301 120 I C -1.028 174.949 176.117 -0.232 0.000 0.992 120 I CA -2.397 58.645 61.300 -0.430 0.000 1.162 120 I CB 2.494 40.165 38.000 -0.549 0.000 1.332 120 I HN -0.761 7.246 8.210 -0.338 0.000 0.458 121 R N 5.622 125.935 120.500 -0.312 0.000 2.437 121 R HA 0.408 4.454 4.340 -0.490 0.000 0.310 121 R C -2.279 173.843 176.300 -0.298 0.000 0.955 121 R CA -1.688 54.097 56.100 -0.524 0.000 0.851 121 R CB 3.010 32.645 30.300 -1.108 0.000 1.161 121 R HN 0.745 8.911 8.270 -0.174 0.000 0.446 122 E N 3.915 123.968 120.200 -0.244 0.000 2.343 122 E HA 0.511 4.882 4.350 -0.143 -0.107 0.278 122 E C -0.832 175.683 176.600 -0.142 0.000 0.910 122 E CA -1.078 55.224 56.400 -0.163 0.000 0.757 122 E CB 3.413 33.033 29.700 -0.134 0.000 1.218 122 E HN -0.008 8.198 8.360 -0.255 0.000 0.435 123 K N 4.476 124.812 120.400 -0.107 0.000 2.478 123 K HA 0.312 4.578 4.320 -0.091 0.000 0.236 123 K C 0.506 177.068 176.600 -0.063 0.000 1.021 123 K CA -1.081 55.154 56.287 -0.086 0.000 1.010 123 K CB -0.542 31.911 32.500 -0.078 0.000 1.331 123 K HN 0.068 8.262 8.250 -0.094 0.000 0.470 124 G N 5.294 114.059 108.800 -0.059 0.000 5.359 124 G HA2 -0.465 3.469 3.960 -0.044 0.000 0.333 124 G HA3 -0.465 3.472 3.960 -0.039 0.000 0.333 124 G C -0.240 174.636 174.900 -0.039 0.000 1.365 124 G CA 1.530 46.603 45.100 -0.045 0.000 1.008 124 G HN 0.327 8.577 8.290 -0.067 0.000 0.816 125 K N 2.726 123.106 120.400 -0.033 0.000 3.262 125 K HA 0.191 4.494 4.320 -0.028 0.000 0.166 125 K C -2.528 174.060 176.600 -0.021 0.000 1.091 125 K CA -0.015 56.257 56.287 -0.025 0.000 0.798 125 K CB 0.812 33.302 32.500 -0.017 0.000 0.953 125 K HN -0.138 8.092 8.250 -0.033 0.000 0.588 126 S N -0.533 115.150 115.700 -0.028 0.000 2.570 126 S HA 0.340 4.992 4.470 -0.009 -0.187 0.286 126 S C -2.257 172.322 174.600 -0.035 0.000 1.143 126 S CA 0.280 58.467 58.200 -0.021 0.000 0.921 126 S CB 3.075 66.265 63.200 -0.017 0.000 1.108 126 S HN -0.303 7.983 8.310 -0.039 0.000 0.456 127 V N 3.320 123.221 119.914 -0.022 0.000 2.823 127 V HA 0.600 4.810 4.120 -0.069 -0.132 0.312 127 V C -1.774 174.322 176.094 0.004 0.000 1.072 127 V CA -2.101 60.177 62.300 -0.036 0.000 0.937 127 V CB 3.735 35.529 31.823 -0.049 0.000 1.013 127 V HN 0.395 8.583 8.190 -0.003 0.000 0.430 128 R N 5.428 125.932 120.500 0.006 0.000 2.686 128 R HA 0.748 5.284 4.340 0.130 -0.119 0.283 128 R C -1.799 174.621 176.300 0.200 0.000 0.978 128 R CA -1.697 54.471 56.100 0.113 0.000 0.897 128 R CB 3.735 34.108 30.300 0.122 0.000 1.192 128 R HN 0.410 8.649 8.270 -0.051 0.000 0.457 129 V N -2.466 117.609 119.914 0.269 0.000 3.046 129 V HA 0.916 5.285 4.120 0.159 -0.153 0.316 129 V C -1.462 174.656 176.094 0.040 0.000 1.104 129 V CA -3.617 58.798 62.300 0.192 0.000 1.006 129 V CB 3.772 35.758 31.823 0.270 0.000 1.058 129 V HN -0.027 8.309 8.190 0.243 0.000 0.440 130 H N -1.583 117.293 119.070 -0.324 0.000 2.527 130 H HA 0.574 4.662 4.556 -0.780 0.000 0.321 130 H C -0.443 174.745 175.328 -0.234 0.000 1.087 130 H CA -2.463 53.185 56.048 -0.666 0.000 1.337 130 H CB 0.594 29.695 29.762 -1.102 0.000 1.440 130 H HN -0.337 7.596 8.280 -0.577 0.000 0.490 131 V N -3.654 116.234 119.914 -0.044 0.000 3.202 131 V HA 0.589 4.898 4.120 0.063 -0.151 0.306 131 V C -2.677 173.374 176.094 -0.072 0.000 1.283 131 V CA -2.858 59.452 62.300 0.015 0.000 1.065 131 V CB 3.973 35.840 31.823 0.074 0.000 1.079 131 V HN -0.539 7.548 8.190 -0.172 0.000 0.448 132 Q N -4.062 115.671 119.800 -0.111 0.000 2.433 132 Q HA 0.437 4.657 4.340 -0.284 -0.050 0.279 132 Q C -1.619 174.298 176.000 -0.137 0.000 1.105 132 Q CA -2.118 53.548 55.803 -0.230 0.000 0.815 132 Q CB 3.552 32.081 28.738 -0.347 0.000 1.403 132 Q HN 0.509 8.713 8.270 -0.110 0.000 0.435 133 F N -1.456 118.199 119.950 -0.493 0.000 2.458 133 F HA 0.286 4.461 4.527 -0.588 0.000 0.336 133 F C -0.533 174.924 175.800 -0.572 0.000 1.114 133 F CA -3.370 54.266 58.000 -0.607 0.000 0.987 133 F CB 2.589 41.135 39.000 -0.757 0.000 1.130 133 F HN 0.561 8.615 8.300 -0.230 0.108 0.458 134 F N 5.318 125.092 119.950 -0.293 0.000 2.678 134 F HA -0.056 4.353 4.527 -0.197 0.000 0.358 134 F C -0.672 174.911 175.800 -0.361 0.000 1.256 134 F CA -0.733 57.122 58.000 -0.241 0.000 1.278 134 F CB -2.476 36.455 39.000 -0.116 0.000 1.681 134 F HN 0.064 8.136 8.300 -0.379 0.000 0.661 135 D N 2.307 122.532 120.400 -0.292 0.000 2.556 135 D HA -0.015 4.423 4.640 -0.336 0.000 0.260 135 D C 0.269 176.571 176.300 0.003 0.000 1.329 135 D CA 0.858 54.679 54.000 -0.298 0.000 1.088 135 D CB 1.041 41.625 40.800 -0.361 0.000 0.925 135 D HN -0.295 7.894 8.370 -0.229 0.044 0.247 136 D N -2.239 118.155 120.400 -0.009 0.000 2.943 136 D HA 0.031 4.695 4.640 0.041 0.000 0.282 136 D C 0.477 176.773 176.300 -0.007 0.000 1.148 136 D CA 1.332 55.343 54.000 0.018 0.000 1.006 136 D CB 0.080 40.900 40.800 0.034 0.000 1.168 136 D HN 0.146 8.485 8.370 -0.053 0.000 0.450 137 S N 0.178 115.860 115.700 -0.030 0.000 2.439 137 S HA 0.121 4.574 4.470 -0.028 0.000 0.224 137 S C -0.887 173.683 174.600 -0.050 0.000 1.029 137 S CA 0.307 58.484 58.200 -0.038 0.000 0.946 137 S CB -0.987 62.188 63.200 -0.042 0.000 0.797 137 S HN -0.164 8.123 8.310 -0.040 0.000 0.504 138 P HA 0.221 4.597 4.420 -0.074 0.000 0.293 138 P C -1.141 176.075 177.300 -0.141 0.000 1.304 138 P CA -0.810 62.240 63.100 -0.083 0.000 0.767 138 P CB 0.897 32.576 31.700 -0.036 0.000 1.247 139 T N 0.050 114.485 114.554 -0.199 0.000 2.928 139 T HA 0.196 4.420 4.350 -0.209 0.000 0.284 139 T C -1.648 172.856 174.700 -0.327 0.000 1.008 139 T CA -0.813 61.134 62.100 -0.254 0.000 1.057 139 T CB 1.092 69.794 68.868 -0.276 0.000 1.018 139 T HN -0.003 8.106 8.240 -0.218 0.000 0.493 140 R N 3.456 123.752 120.500 -0.340 0.000 2.740 140 R HA 0.402 4.580 4.340 -0.426 -0.094 0.273 140 R C -1.734 174.343 176.300 -0.372 0.000 0.998 140 R CA -1.325 54.550 56.100 -0.376 0.000 0.900 140 R CB 3.374 33.470 30.300 -0.339 0.000 1.223 140 R HN 0.219 8.315 8.270 -0.291 0.000 0.466 141 G N 1.645 110.206 108.800 -0.399 0.000 2.488 141 G HA2 0.248 4.067 3.960 -0.236 0.000 0.301 141 G HA3 0.248 4.051 3.960 -0.262 0.000 0.301 141 G C -3.675 171.043 174.900 -0.304 0.000 1.339 141 G CA 0.539 45.464 45.100 -0.293 0.000 0.803 141 G HN -0.320 7.718 8.290 -0.420 0.000 0.482 142 W N 0.487 121.722 121.300 -0.109 0.000 2.332 142 W HA 0.423 5.221 4.660 -0.006 -0.141 0.306 142 W C -0.156 176.323 176.519 -0.067 0.000 1.149 142 W CA -0.349 56.966 57.345 -0.049 0.000 1.271 142 W CB 0.754 30.199 29.460 -0.025 0.000 1.243 142 W HN -0.001 8.312 8.180 0.220 0.000 0.459 143 V N -1.588 118.409 119.914 0.139 0.000 2.966 143 V HA 0.519 4.671 4.120 0.053 0.000 0.317 143 V C -1.053 175.131 176.094 0.150 0.000 1.070 143 V CA -2.783 59.579 62.300 0.104 0.000 1.008 143 V CB 1.956 33.852 31.823 0.121 0.000 1.070 143 V HN 0.515 8.778 8.190 0.122 0.000 0.457 144 S N 2.092 117.869 115.700 0.127 0.000 2.498 144 S HA -0.070 4.467 4.470 0.111 0.000 0.314 144 S C 0.965 175.657 174.600 0.154 0.000 1.141 144 S CA 0.708 58.981 58.200 0.123 0.000 1.087 144 S CB -0.879 62.383 63.200 0.103 0.000 1.178 144 S HN 0.582 8.960 8.310 0.113 0.000 0.533 145 K N 7.291 127.790 120.400 0.165 0.000 2.218 145 K HA -0.394 4.071 4.320 0.242 0.000 0.205 145 K C 1.871 178.613 176.600 0.235 0.000 1.046 145 K CA 3.423 59.837 56.287 0.210 0.000 0.933 145 K CB -0.308 32.301 32.500 0.182 0.000 0.728 145 K HN 0.066 8.404 8.250 0.146 0.000 0.454 146 R N -2.356 118.252 120.500 0.181 0.000 2.280 146 R HA -0.171 4.287 4.340 0.197 0.000 0.207 146 R C 1.311 177.737 176.300 0.210 0.000 1.043 146 R CA 2.155 58.363 56.100 0.181 0.000 1.006 146 R CB -0.542 29.833 30.300 0.125 0.000 0.885 146 R HN 0.165 8.496 8.270 0.145 0.026 0.467 147 L N -2.808 118.537 121.223 0.203 0.000 2.607 147 L HA 0.040 4.521 4.340 0.236 0.000 0.228 147 L C -1.112 175.907 176.870 0.248 0.000 1.123 147 L CA -0.829 54.133 54.840 0.202 0.000 0.890 147 L CB -0.012 42.115 42.059 0.112 0.000 1.103 147 L HN -0.077 8.090 8.230 0.188 0.176 0.468 148 L N -0.143 121.244 121.223 0.274 0.000 2.326 148 L HA 0.350 5.006 4.340 0.190 -0.202 0.278 148 L C -0.619 176.329 176.870 0.130 0.000 1.092 148 L CA -0.552 54.423 54.840 0.227 0.000 0.810 148 L CB 0.570 42.800 42.059 0.286 0.000 1.153 148 L HN -0.627 7.629 8.230 0.305 0.157 0.439 149 K N 0.648 120.994 120.400 -0.090 0.000 2.221 149 K HA 0.556 4.804 4.320 -0.120 0.000 0.243 149 K C -2.231 174.025 176.600 -0.572 0.000 0.968 149 K CA -3.987 52.152 56.287 -0.248 0.000 0.846 149 K CB 0.737 33.045 32.500 -0.321 0.000 1.141 149 K HN 0.932 9.126 8.250 0.001 0.056 0.434 150 P HA 0.215 4.295 4.420 -0.566 0.000 0.279 150 P C -0.895 176.482 177.300 0.128 0.000 1.252 150 P CA -1.056 61.869 63.100 -0.292 0.000 0.811 150 P CB 0.961 32.678 31.700 0.027 0.000 1.035 151 Y N 0.356 120.650 120.300 -0.009 0.000 2.813 151 Y HA -0.322 4.269 4.550 0.068 0.000 0.394 151 Y C -1.576 174.401 175.900 0.127 0.000 1.407 151 Y CA 0.668 58.808 58.100 0.066 0.000 1.878 151 Y CB -2.237 36.244 38.460 0.035 0.000 1.310 151 Y HN -0.290 8.210 8.280 0.366 0.000 0.470 152 T N 4.536 119.209 114.554 0.198 0.000 2.749 152 T HA 0.130 4.486 4.350 0.010 0.000 0.310 152 T C -2.475 172.446 174.700 0.368 0.000 1.496 152 T CA -1.177 61.005 62.100 0.136 0.000 1.006 152 T CB 1.594 70.501 68.868 0.065 0.000 1.457 152 T HN -0.626 7.853 8.240 0.399 0.000 0.497 153 G N -0.903 108.066 108.800 0.283 0.000 2.947 153 G HA2 0.483 4.832 3.960 0.648 0.000 0.293 153 G HA3 0.483 4.736 3.960 0.231 -0.153 0.293 153 G C -0.781 174.294 174.900 0.293 0.000 1.243 153 G CA -0.387 44.930 45.100 0.361 0.000 0.802 153 G HN -0.032 8.356 8.290 0.164 0.000 0.560 154 S N 0.008 115.860 115.700 0.253 0.000 2.484 154 S HA -0.345 4.499 4.470 0.301 -0.193 0.250 154 S C 0.852 175.519 174.600 0.111 0.000 0.995 154 S CA 2.610 60.937 58.200 0.211 0.000 0.967 154 S CB 0.129 63.428 63.200 0.165 0.000 0.752 154 S HN 0.557 9.006 8.310 0.231 0.000 0.517 155 K N -4.506 115.939 120.400 0.075 0.000 2.360 155 K HA 0.148 4.470 4.320 0.003 0.000 0.196 155 K C 0.360 176.960 176.600 -0.000 0.000 1.049 155 K CA -0.469 55.832 56.287 0.023 0.000 1.049 155 K CB 0.127 32.638 32.500 0.018 0.000 0.881 155 K HN -0.365 7.850 8.250 0.097 0.093 0.542 156 S N 2.789 118.499 115.700 0.017 0.000 2.545 156 S HA 0.109 4.558 4.470 -0.034 0.000 0.275 156 S C 0.987 175.537 174.600 -0.083 0.000 1.299 156 S CA -0.258 57.930 58.200 -0.021 0.000 1.048 156 S CB 1.131 64.337 63.200 0.011 0.000 0.938 156 S HN 0.151 8.388 8.310 0.067 0.113 0.496 157 K N 5.534 125.862 120.400 -0.120 0.000 2.160 157 K HA -0.423 3.801 4.320 -0.159 0.000 0.206 157 K C 1.013 177.454 176.600 -0.264 0.000 1.047 157 K CA 3.460 59.645 56.287 -0.169 0.000 0.930 157 K CB -0.063 32.350 32.500 -0.145 0.000 0.720 157 K HN 0.645 8.836 8.250 -0.097 0.000 0.450 158 E N -4.720 115.257 120.200 -0.371 0.000 2.489 158 E HA -0.111 3.920 4.350 -0.647 -0.070 0.193 158 E C 0.083 176.247 176.600 -0.725 0.000 1.057 158 E CA 1.264 57.233 56.400 -0.719 0.000 0.866 158 E CB -0.562 28.429 29.700 -1.183 0.000 0.916 158 E HN 0.154 8.333 8.360 -0.302 0.000 0.500 159 A N -2.810 119.841 122.820 -0.281 0.000 2.508 159 A HA 0.377 4.688 4.320 -0.015 0.000 0.250 159 A C -0.749 176.931 177.584 0.160 0.000 1.208 159 A CA -0.321 51.722 52.037 0.011 0.000 0.960 159 A CB 1.289 20.441 19.000 0.252 0.000 1.099 159 A HN 0.452 8.305 8.150 -0.188 0.184 0.542 160 Q N -0.601 119.145 119.800 -0.089 0.000 2.286 160 Q HA 0.238 4.450 4.340 -0.214 0.000 0.250 160 Q C -1.337 174.257 176.000 -0.677 0.000 1.021 160 Q CA -1.854 53.791 55.803 -0.265 0.000 0.930 160 Q CB 3.196 31.836 28.738 -0.163 0.000 1.266 160 Q HN -0.571 7.599 8.270 -0.167 0.000 0.491 161 K N 1.576 121.480 120.400 -0.828 0.000 2.383 161 K HA -0.223 3.276 4.320 -1.368 0.000 0.286 161 K C 0.268 176.631 176.600 -0.394 0.000 1.051 161 K CA 1.825 57.612 56.287 -0.833 0.000 0.974 161 K CB -0.317 31.864 32.500 -0.531 0.000 0.968 161 K HN 0.478 8.378 8.250 -0.585 0.000 0.475 162 G N 3.905 112.539 108.800 -0.278 0.000 2.195 162 G HA2 -0.198 3.694 3.960 -0.113 0.000 0.224 162 G HA3 -0.198 3.667 3.960 -0.159 0.000 0.224 162 G C -0.418 174.377 174.900 -0.176 0.000 0.990 162 G CA -0.553 44.446 45.100 -0.168 0.000 0.639 162 G HN 0.330 8.466 8.290 -0.258 0.000 0.514 163 G N -1.101 107.560 108.800 -0.231 0.000 2.448 163 G HA2 0.144 3.962 3.960 -0.306 0.000 0.285 163 G HA3 0.144 4.038 3.960 -0.323 -0.128 0.285 163 G C -0.135 174.572 174.900 -0.322 0.000 1.176 163 G CA -1.543 43.380 45.100 -0.295 0.000 0.852 163 G HN -0.556 7.488 8.290 -0.287 0.074 0.530 164 H N 4.236 122.937 119.070 -0.615 0.000 2.353 164 H HA -0.233 4.112 4.556 -0.353 0.000 0.300 164 H C 0.446 175.333 175.328 -0.735 0.000 1.090 164 H CA 2.610 58.269 56.048 -0.648 0.000 1.327 164 H CB 0.431 29.734 29.762 -0.765 0.000 1.383 164 H HN 0.497 8.443 8.280 -0.557 0.000 0.508 165 F N -6.914 112.514 119.950 -0.869 0.000 2.789 165 F HA -0.067 3.589 4.527 -1.451 0.000 0.300 165 F C -0.316 175.354 175.800 -0.217 0.000 1.132 165 F CA -0.900 56.532 58.000 -0.947 0.000 1.404 165 F CB -0.575 37.662 39.000 -1.271 0.000 1.114 165 F HN -0.630 6.727 8.300 -1.572 0.000 0.584 166 Y N 2.111 122.307 120.300 -0.172 0.000 2.640 166 Y HA -0.170 4.423 4.550 0.073 0.000 0.355 166 Y C -0.693 175.183 175.900 -0.041 0.000 1.088 166 Y CA 0.442 58.516 58.100 -0.043 0.000 1.443 166 Y CB -1.107 37.306 38.460 -0.080 0.000 1.224 166 Y HN -0.914 7.220 8.280 -0.136 0.065 0.516 167 S N 6.571 122.130 115.700 -0.235 0.000 2.449 167 S HA 0.190 4.572 4.470 -0.146 0.000 0.310 167 S C -1.059 173.294 174.600 -0.411 0.000 1.096 167 S CA -1.682 56.378 58.200 -0.233 0.000 1.095 167 S CB 1.616 64.715 63.200 -0.169 0.000 1.007 167 S HN -0.279 7.893 8.310 -0.229 0.000 0.474 168 A N 7.121 129.741 122.820 -0.334 0.000 2.341 168 A HA 0.335 4.418 4.320 -0.396 0.000 0.326 168 A C -1.674 175.815 177.584 -0.158 0.000 1.402 168 A CA -0.766 51.090 52.037 -0.302 0.000 0.957 168 A CB 0.243 19.131 19.000 -0.186 0.000 1.151 168 A HN 0.420 8.450 8.150 -0.200 0.000 0.533 169 K N 5.644 125.947 120.400 -0.162 0.000 2.324 169 K HA 0.482 4.766 4.320 -0.059 0.000 0.253 169 K C -1.544 175.014 176.600 -0.071 0.000 0.932 169 K CA -4.069 52.161 56.287 -0.095 0.000 0.799 169 K CB 2.022 34.450 32.500 -0.119 0.000 1.154 169 K HN -0.400 7.720 8.250 -0.216 0.000 0.425 170 P HA -0.060 4.349 4.420 -0.018 0.000 0.220 170 P C 1.154 178.470 177.300 0.026 0.000 1.148 170 P CA 2.044 65.142 63.100 -0.003 0.000 0.803 170 P CB 0.154 31.859 31.700 0.009 0.000 0.782 171 E N -2.550 117.695 120.200 0.075 0.000 2.106 171 E HA -0.262 4.175 4.350 0.145 0.000 0.192 171 E C 2.357 179.103 176.600 0.243 0.000 0.984 171 E CA 2.799 59.310 56.400 0.185 0.000 0.806 171 E CB -0.512 29.378 29.700 0.317 0.000 0.750 171 E HN 0.595 8.964 8.360 0.068 0.031 0.458 172 I N -0.507 120.088 120.570 0.042 0.000 2.233 172 I HA -0.413 3.787 4.170 0.051 0.000 0.243 172 I C 1.877 177.981 176.117 -0.021 0.000 1.093 172 I CA 3.495 64.736 61.300 -0.098 0.000 1.380 172 I CB 0.142 37.900 38.000 -0.404 0.000 1.067 172 I HN -0.772 7.315 8.210 -0.043 0.096 0.413 173 L N -1.591 119.597 121.223 -0.058 0.000 2.017 173 L HA -0.357 3.982 4.340 -0.001 0.000 0.208 173 L C 2.396 179.277 176.870 0.018 0.000 1.073 173 L CA 3.055 57.884 54.840 -0.019 0.000 0.745 173 L CB -0.843 41.204 42.059 -0.019 0.000 0.894 173 L HN -0.499 7.679 8.230 -0.088 0.000 0.432 174 R N -0.995 119.513 120.500 0.013 0.000 2.096 174 R HA -0.341 3.988 4.340 -0.019 0.000 0.235 174 R C 1.880 178.151 176.300 -0.049 0.000 1.127 174 R CA 2.690 58.782 56.100 -0.012 0.000 0.968 174 R CB -0.660 29.632 30.300 -0.012 0.000 0.861 174 R HN 0.250 8.423 8.270 0.017 0.107 0.440 175 A N -1.032 121.795 122.820 0.011 0.000 1.969 175 A HA -0.190 4.051 4.320 -0.133 0.000 0.218 175 A C 2.467 180.032 177.584 -0.031 0.000 1.169 175 A CA 2.945 55.005 52.037 0.039 0.000 0.635 175 A CB -0.940 18.253 19.000 0.322 0.000 0.810 175 A HN -0.359 7.838 8.150 0.079 0.000 0.445 176 M N -2.123 117.446 119.600 -0.053 0.000 2.175 176 M HA -0.470 3.872 4.480 -0.230 0.000 0.264 176 M C 2.349 178.641 176.300 -0.012 0.000 1.063 176 M CA 4.156 59.419 55.300 -0.062 0.000 1.119 176 M CB -0.269 32.406 32.600 0.125 0.000 1.377 176 M HN -0.334 7.853 8.290 -0.000 0.103 0.415 177 Q N -1.897 117.894 119.800 -0.015 0.000 2.083 177 Q HA -0.214 4.131 4.340 0.009 0.000 0.198 177 Q C 2.522 178.481 176.000 -0.067 0.000 0.969 177 Q CA 2.498 58.289 55.803 -0.020 0.000 0.838 177 Q CB -0.911 27.820 28.738 -0.013 0.000 0.900 177 Q HN -0.183 7.986 8.270 -0.014 0.093 0.436 178 R N 1.069 121.479 120.500 -0.149 0.000 2.066 178 R HA -0.181 4.240 4.340 -0.202 -0.202 0.232 178 R C 2.178 178.343 176.300 -0.225 0.000 1.131 178 R CA 3.023 58.964 56.100 -0.265 0.000 0.955 178 R CB 0.151 30.142 30.300 -0.515 0.000 0.851 178 R HN 0.489 8.551 8.270 -0.158 0.112 0.432 179 A N -1.984 120.755 122.820 -0.135 0.000 1.902 179 A HA -0.262 4.186 4.320 0.215 0.000 0.217 179 A C 1.775 179.379 177.584 0.033 0.000 1.181 179 A CA 3.115 55.196 52.037 0.073 0.000 0.623 179 A CB -0.842 18.189 19.000 0.052 0.000 0.818 179 A HN 0.154 8.092 8.150 -0.160 0.116 0.443 180 D N -1.626 118.779 120.400 0.008 0.000 2.084 180 D HA -0.340 4.336 4.640 0.060 0.000 0.194 180 D C 1.686 178.004 176.300 0.030 0.000 0.990 180 D CA 3.543 57.565 54.000 0.038 0.000 0.826 180 D CB 0.149 40.980 40.800 0.051 0.000 0.971 180 D HN -0.267 7.981 8.370 -0.019 0.110 0.453 181 E N -0.085 120.117 120.200 0.003 0.000 2.118 181 E HA -0.363 4.157 4.350 0.010 -0.164 0.195 181 E C 1.707 178.317 176.600 0.015 0.000 0.992 181 E CA 2.744 59.144 56.400 0.000 0.000 0.804 181 E CB -0.022 29.663 29.700 -0.025 0.000 0.741 181 E HN -0.004 8.240 8.360 -0.017 0.106 0.458 182 A N -1.169 121.665 122.820 0.023 0.000 1.898 182 A HA -0.127 4.216 4.320 0.039 0.000 0.214 182 A C 2.501 180.141 177.584 0.094 0.000 1.183 182 A CA 2.536 54.604 52.037 0.051 0.000 0.622 182 A CB 0.184 19.221 19.000 0.061 0.000 0.824 182 A HN -0.628 7.526 8.150 0.008 0.000 0.444 183 L N -2.864 118.438 121.223 0.132 0.000 2.156 183 L HA -0.209 4.311 4.340 0.300 0.000 0.208 183 L C 1.166 178.148 176.870 0.186 0.000 1.095 183 L CA 2.568 57.552 54.840 0.240 0.000 0.770 183 L CB -0.327 41.908 42.059 0.293 0.000 0.914 183 L HN -0.098 8.198 8.230 0.110 0.000 0.439 184 N N -2.058 116.694 118.700 0.087 0.000 2.422 184 N HA -0.089 4.661 4.740 0.018 0.000 0.181 184 N C -0.309 175.230 175.510 0.049 0.000 1.080 184 N CA 1.526 54.601 53.050 0.042 0.000 0.893 184 N CB 0.798 39.298 38.487 0.021 0.000 0.973 184 N HN 0.094 8.520 8.380 0.076 0.000 0.456 185 K N -1.059 119.377 120.400 0.061 0.000 4.450 185 K HA 0.160 4.506 4.320 0.043 0.000 0.247 185 K C -1.159 175.477 176.600 0.060 0.000 1.242 185 K CA -0.141 56.176 56.287 0.049 0.000 1.820 185 K CB 1.922 34.440 32.500 0.031 0.000 2.701 185 K HN -0.853 7.276 8.250 0.074 0.165 0.569 186 D N -1.152 119.278 120.400 0.050 0.000 2.581 186 D HA 0.234 4.906 4.640 0.053 0.000 0.232 186 D C 0.302 176.628 176.300 0.042 0.000 1.143 186 D CA -0.909 53.118 54.000 0.045 0.000 0.881 186 D CB 3.669 44.486 40.800 0.029 0.000 1.500 186 D HN 0.066 8.462 8.370 0.042 0.000 0.458 187 K N 2.494 122.914 120.400 0.033 0.000 2.113 187 K HA -0.366 3.970 4.320 0.027 0.000 0.208 187 K C 1.856 178.470 176.600 0.023 0.000 1.047 187 K CA 2.858 59.160 56.287 0.024 0.000 0.928 187 K CB -0.083 32.422 32.500 0.009 0.000 0.716 187 K HN 0.463 8.732 8.250 0.031 0.000 0.446 188 I N -3.337 117.243 120.570 0.018 0.000 2.335 188 I HA -0.464 3.713 4.170 0.012 0.000 0.251 188 I C 1.319 177.443 176.117 0.012 0.000 1.129 188 I CA 2.707 64.014 61.300 0.013 0.000 1.402 188 I CB -0.311 37.695 38.000 0.009 0.000 1.069 188 I HN 0.003 8.199 8.210 0.018 0.025 0.424 189 K N -2.037 118.372 120.400 0.015 0.000 2.031 189 K HA -0.337 3.980 4.320 -0.005 0.000 0.205 189 K C 1.816 178.425 176.600 0.015 0.000 1.049 189 K CA 3.524 59.816 56.287 0.007 0.000 0.939 189 K CB -0.416 32.087 32.500 0.005 0.000 0.717 189 K HN -0.542 7.699 8.250 0.020 0.021 0.438 190 R N -1.526 119.003 120.500 0.048 0.000 2.073 190 R HA -0.158 4.251 4.340 0.115 0.000 0.229 190 R C 1.636 177.985 176.300 0.082 0.000 1.120 190 R CA 2.351 58.510 56.100 0.097 0.000 0.967 190 R CB -0.787 29.595 30.300 0.137 0.000 0.862 190 R HN -0.661 7.638 8.270 0.048 0.000 0.436 191 L N -1.030 120.224 121.223 0.051 0.000 2.376 191 L HA -0.186 4.188 4.340 0.057 0.000 0.219 191 L C 0.984 177.868 176.870 0.024 0.000 1.133 191 L CA 2.064 56.930 54.840 0.043 0.000 0.816 191 L CB -0.615 41.467 42.059 0.038 0.000 0.933 191 L HN 0.148 8.403 8.230 0.042 0.000 0.449 192 E N -1.025 119.184 120.200 0.013 0.000 2.160 192 E HA -0.282 4.066 4.350 -0.004 0.000 0.195 192 E C 0.954 177.547 176.600 -0.012 0.000 0.991 192 E CA 2.293 58.692 56.400 -0.003 0.000 0.810 192 E CB 0.114 29.809 29.700 -0.009 0.000 0.742 192 E HN -0.594 7.751 8.360 0.017 0.025 0.466 193 L N -2.574 118.647 121.223 -0.003 0.000 2.262 193 L HA -0.049 4.274 4.340 -0.028 0.000 0.197 193 L C 0.503 177.365 176.870 -0.014 0.000 1.073 193 L CA 1.030 55.865 54.840 -0.007 0.000 0.800 193 L CB 0.990 43.048 42.059 -0.003 0.000 0.987 193 L HN -0.813 7.401 8.230 0.016 0.025 0.470 194 A N 0.303 123.127 122.820 0.006 0.000 5.101 194 A HA -0.362 3.937 4.320 -0.034 0.000 0.360 194 A C -1.015 176.388 177.584 -0.302 0.000 1.612 194 A CA 2.646 54.629 52.037 -0.090 0.000 0.689 194 A CB -1.015 17.962 19.000 -0.039 0.000 1.522 194 A HN 0.344 8.424 8.150 0.057 0.105 0.416 195 V N -2.895 116.778 119.914 -0.402 0.000 4.114 195 V HA 0.060 4.031 4.120 -0.249 0.000 0.505 195 V C -0.903 175.043 176.094 -0.247 0.000 1.609 195 V CA -0.136 61.926 62.300 -0.396 0.000 2.377 195 V CB 0.965 32.429 31.823 -0.598 0.000 0.852 195 V HN -0.358 7.657 8.190 -0.292 0.000 0.562 196 S N 4.806 120.420 115.700 -0.142 0.000 2.704 196 S HA 0.219 4.642 4.470 -0.078 0.000 0.241 196 S C -0.045 174.516 174.600 -0.066 0.000 1.264 196 S CA -0.962 57.188 58.200 -0.084 0.000 1.236 196 S CB -1.386 61.781 63.200 -0.054 0.000 0.928 196 S HN 0.264 8.500 8.310 -0.123 0.000 0.492 197 D N 0.857 121.213 120.400 -0.073 0.000 2.085 197 D HA -0.096 4.514 4.640 -0.050 0.000 0.199 197 D C 0.334 176.609 176.300 -0.042 0.000 0.981 197 D CA 1.459 55.425 54.000 -0.056 0.000 0.834 197 D CB 0.297 41.061 40.800 -0.061 0.000 0.992 197 D HN -0.362 7.879 8.370 -0.094 0.073 0.457 198 E N -1.718 118.458 120.200 -0.040 0.000 2.352 198 E HA 0.379 4.713 4.350 -0.027 0.000 0.280 198 E C -2.246 174.336 176.600 -0.029 0.000 0.930 198 E CA -2.076 54.306 56.400 -0.030 0.000 0.765 198 E CB 2.129 31.815 29.700 -0.024 0.000 1.219 198 E HN -0.385 7.946 8.360 -0.047 0.000 0.434 199 P HA 0.325 4.728 4.420 -0.029 0.000 0.230 199 P C -1.071 176.216 177.300 -0.022 0.000 1.791 199 P CA 0.015 63.100 63.100 -0.025 0.000 1.020 199 P CB -0.592 31.095 31.700 -0.022 0.000 1.977 200 S N 2.281 117.969 115.700 -0.020 0.000 2.597 200 S HA 0.005 4.469 4.470 -0.010 0.000 0.224 200 S C -0.219 174.372 174.600 -0.014 0.000 0.955 200 S CA -0.099 58.094 58.200 -0.013 0.000 0.933 200 S CB 0.326 63.522 63.200 -0.007 0.000 0.788 200 S HN -0.059 8.165 8.310 -0.023 0.072 0.488 201 E N 0.000 120.179 120.200 -0.035 0.000 2.725 201 E HA 0.000 4.294 4.350 -0.094 0.000 0.291 201 E CA 0.000 56.351 56.400 -0.081 0.000 0.976 201 E CB 0.000 29.642 29.700 -0.097 0.000 0.812 201 E HN 0.000 8.239 8.360 -0.035 0.100 0.440