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 1ckv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSVNSNAYDA GIMGLKGKDF ADQFFADENQ VVHESDTVVL VLKKSDEINT DATA SEQUENCE FIEEILLTDY KKNVNPTVNV EDRAGYWWIK ANGKIEVDCD EISELLGRQF DATA SEQUENCE NVYDFLVDVS STIGRAYTLG NKFTITSELM GLDRKLEDYH A 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 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 S N 4.106 119.798 115.700 -0.013 0.000 3.729 2 S HA 0.147 4.609 4.470 -0.015 0.000 0.235 2 S C -0.893 173.695 174.600 -0.019 0.000 1.367 2 S CA -0.497 57.694 58.200 -0.015 0.000 0.907 2 S CB -0.374 62.818 63.200 -0.013 0.000 1.471 2 S HN 0.061 8.364 8.310 -0.012 0.000 0.476 3 V N 6.534 126.435 119.914 -0.022 0.000 2.304 3 V HA -0.008 4.095 4.120 -0.029 0.000 0.262 3 V C -0.590 175.483 176.094 -0.034 0.000 1.061 3 V CA -0.798 61.484 62.300 -0.029 0.000 0.872 3 V CB -0.627 31.177 31.823 -0.031 0.000 1.077 3 V HN -0.143 8.002 8.190 -0.020 0.033 0.480 4 N N 7.474 126.153 118.700 -0.035 0.000 2.525 4 N HA 0.087 4.807 4.740 -0.033 0.000 0.271 4 N C -1.038 174.440 175.510 -0.054 0.000 1.194 4 N CA 0.641 53.668 53.050 -0.038 0.000 0.964 4 N CB 0.764 39.233 38.487 -0.031 0.000 1.126 4 N HN 0.073 8.434 8.380 -0.032 0.000 0.452 5 S N 0.948 116.615 115.700 -0.055 0.000 2.677 5 S HA 0.075 4.485 4.470 -0.099 0.000 0.283 5 S C -0.952 173.613 174.600 -0.059 0.000 1.159 5 S CA -0.265 57.888 58.200 -0.078 0.000 1.001 5 S CB 0.553 63.699 63.200 -0.090 0.000 1.032 5 S HN 0.192 8.476 8.310 -0.043 0.000 0.487 6 N N 4.678 123.341 118.700 -0.061 0.000 2.617 6 N HA 0.151 4.876 4.740 -0.025 0.000 0.263 6 N C -0.653 174.844 175.510 -0.022 0.000 1.074 6 N CA -0.512 52.518 53.050 -0.033 0.000 0.841 6 N CB -0.685 37.789 38.487 -0.023 0.000 1.221 6 N HN 0.172 8.504 8.380 -0.081 0.000 0.529 7 A N 3.173 125.989 122.820 -0.006 0.000 6.507 7 A HA -0.310 4.040 4.320 0.050 0.000 0.242 7 A C -1.721 175.907 177.584 0.073 0.000 2.201 7 A CA 0.744 52.805 52.037 0.039 0.000 0.699 7 A CB -0.366 18.660 19.000 0.044 0.000 0.971 7 A HN 0.153 8.297 8.150 -0.010 0.000 0.369 8 Y N -0.217 120.080 120.300 -0.004 0.000 2.863 8 Y HA 0.073 4.621 4.550 -0.003 0.000 0.254 8 Y C 0.271 176.170 175.900 -0.003 0.000 1.124 8 Y CA -1.404 56.694 58.100 -0.004 0.000 1.203 8 Y CB 1.049 39.506 38.460 -0.005 0.000 1.269 8 Y HN 0.107 8.496 8.280 0.180 0.000 0.586 9 D N 1.903 122.411 120.400 0.181 0.000 2.271 9 D HA -0.316 4.356 4.640 0.053 0.000 0.207 9 D C 0.563 176.916 176.300 0.089 0.000 0.983 9 D CA 2.457 56.510 54.000 0.090 0.000 0.878 9 D CB -1.018 39.816 40.800 0.057 0.000 0.920 9 D HN 0.222 8.681 8.370 0.149 0.000 0.479 10 A N -2.620 120.296 122.820 0.161 0.000 2.119 10 A HA -0.135 4.235 4.320 0.082 0.000 0.216 10 A C 0.213 177.878 177.584 0.135 0.000 1.152 10 A CA 1.069 53.190 52.037 0.140 0.000 0.708 10 A CB 0.249 19.337 19.000 0.146 0.000 0.805 10 A HN 0.100 8.319 8.150 0.219 0.062 0.460 11 G N -4.002 104.859 108.800 0.102 0.000 3.215 11 G HA2 0.347 4.258 3.960 -0.082 0.000 0.236 11 G HA3 0.347 4.067 3.960 -0.400 0.000 0.236 11 G C 0.258 174.904 174.900 -0.423 0.000 1.029 11 G CA -0.116 44.853 45.100 -0.218 0.000 0.909 11 G HN 0.009 8.226 8.290 0.207 0.197 0.543 12 I N -0.676 119.712 120.570 -0.303 0.000 2.700 12 I HA -0.293 3.680 4.170 -0.329 0.000 0.261 12 I C 0.405 176.436 176.117 -0.144 0.000 1.219 12 I CA 2.853 64.015 61.300 -0.229 0.000 1.463 12 I CB -0.318 37.620 38.000 -0.102 0.000 1.092 12 I HN 0.460 8.485 8.210 -0.153 0.093 0.452 13 M N -1.906 117.631 119.600 -0.107 0.000 2.628 13 M HA -0.023 4.422 4.480 -0.057 0.000 0.232 13 M C 0.526 176.785 176.300 -0.068 0.000 1.128 13 M CA 1.392 56.653 55.300 -0.066 0.000 1.040 13 M CB -1.015 31.564 32.600 -0.036 0.000 1.608 13 M HN -0.211 7.958 8.290 -0.104 0.058 0.507 14 G N -1.829 106.904 108.800 -0.111 0.000 2.371 14 G HA2 0.061 3.990 3.960 -0.053 0.000 0.205 14 G HA3 0.061 3.976 3.960 -0.076 0.000 0.205 14 G C 0.256 175.084 174.900 -0.120 0.000 1.486 14 G CA 0.700 45.747 45.100 -0.089 0.000 0.553 14 G HN -0.022 7.952 8.290 -0.166 0.216 1.124 15 L N 2.055 123.147 121.223 -0.219 0.000 1.910 15 L HA -0.255 3.992 4.340 -0.155 0.000 0.221 15 L C 1.475 178.251 176.870 -0.156 0.000 1.084 15 L CA 3.323 58.027 54.840 -0.227 0.000 0.779 15 L CB -0.398 41.392 42.059 -0.449 0.000 0.888 15 L HN 0.506 8.434 8.230 -0.299 0.122 0.432 16 K N -5.024 115.277 120.400 -0.164 0.000 2.379 16 K HA 0.047 4.307 4.320 -0.099 0.000 0.194 16 K C 1.569 178.115 176.600 -0.090 0.000 1.031 16 K CA 0.675 56.897 56.287 -0.109 0.000 1.037 16 K CB 0.009 32.456 32.500 -0.088 0.000 0.824 16 K HN 0.016 8.134 8.250 -0.220 0.000 0.516 17 G N -0.581 108.160 108.800 -0.097 0.000 2.623 17 G HA2 -0.073 3.854 3.960 -0.055 0.000 0.214 17 G HA3 -0.073 4.023 3.960 -0.068 -0.177 0.214 17 G C -0.506 174.364 174.900 -0.051 0.000 1.138 17 G CA 0.136 45.196 45.100 -0.067 0.000 0.794 17 G HN -0.397 7.769 8.290 -0.128 0.047 0.535 18 K N 0.097 120.462 120.400 -0.059 0.000 2.687 18 K HA 0.225 4.543 4.320 -0.003 0.000 0.197 18 K C -1.766 174.800 176.600 -0.057 0.000 1.049 18 K CA -0.348 55.924 56.287 -0.024 0.000 1.030 18 K CB 0.533 33.032 32.500 -0.001 0.000 1.261 18 K HN -0.858 7.230 8.250 -0.081 0.113 0.565 19 D N 2.128 122.437 120.400 -0.152 0.000 2.538 19 D HA 0.017 4.332 4.640 -0.541 0.000 0.241 19 D C -0.928 174.723 176.300 -1.083 0.000 1.297 19 D CA -0.570 53.125 54.000 -0.509 0.000 0.804 19 D CB 0.752 41.359 40.800 -0.321 0.000 1.122 19 D HN 0.073 8.381 8.370 -0.102 0.000 0.519 20 F N -3.701 116.218 119.950 -0.052 0.000 2.555 20 F HA -0.329 4.129 4.527 -0.115 0.000 0.252 20 F C -0.784 174.892 175.800 -0.207 0.000 1.036 20 F CA -0.615 57.287 58.000 -0.163 0.000 0.963 20 F CB -2.094 36.742 39.000 -0.274 0.000 1.076 20 F HN -0.262 8.032 8.300 -0.011 0.000 0.832 21 A N -0.208 122.615 122.820 0.005 0.000 2.238 21 A HA -0.149 4.415 4.320 0.406 0.000 0.210 21 A C -0.158 177.511 177.584 0.142 0.000 1.179 21 A CA 0.365 52.502 52.037 0.167 0.000 0.827 21 A CB 0.155 19.239 19.000 0.140 0.000 0.856 21 A HN -0.030 8.126 8.150 0.011 0.000 0.488 22 D N -4.337 116.101 120.400 0.063 0.000 2.325 22 D HA -0.078 4.604 4.640 0.070 0.000 0.225 22 D C 0.048 176.362 176.300 0.023 0.000 1.096 22 D CA 0.529 54.557 54.000 0.048 0.000 0.844 22 D CB 0.024 40.839 40.800 0.024 0.000 0.925 22 D HN 0.110 8.449 8.370 0.045 0.058 0.513 23 Q N -2.971 116.821 119.800 -0.014 0.000 2.064 23 Q HA 0.093 4.413 4.340 -0.033 0.000 0.213 23 Q C -0.430 175.513 176.000 -0.095 0.000 0.779 23 Q CA -0.194 55.565 55.803 -0.075 0.000 1.032 23 Q CB 0.769 29.422 28.738 -0.142 0.000 1.203 23 Q HN -0.071 8.084 8.270 -0.022 0.102 0.457 24 F N -0.033 119.945 119.950 0.047 0.000 2.315 24 F HA 0.008 4.469 4.527 -0.109 0.000 0.284 24 F C 0.355 175.971 175.800 -0.307 0.000 1.049 24 F CA 1.552 59.500 58.000 -0.086 0.000 1.323 24 F CB 1.492 40.501 39.000 0.014 0.000 1.113 24 F HN -0.627 7.775 8.300 0.170 0.000 0.544 25 F N -0.787 119.294 119.950 0.218 0.000 2.445 25 F HA 0.167 4.752 4.527 0.097 0.000 0.348 25 F C -0.906 174.928 175.800 0.056 0.000 1.125 25 F CA -0.707 57.356 58.000 0.104 0.000 0.983 25 F CB 0.996 40.035 39.000 0.065 0.000 1.198 25 F HN -0.337 8.223 8.300 0.433 0.000 0.436 26 A N 4.380 127.297 122.820 0.163 0.000 3.909 26 A HA 0.093 4.463 4.320 0.083 0.000 0.180 26 A C -0.470 177.164 177.584 0.084 0.000 1.812 26 A CA -0.110 51.983 52.037 0.093 0.000 1.557 26 A CB 0.871 19.897 19.000 0.044 0.000 1.216 26 A HN 0.158 8.379 8.150 0.119 0.000 0.386 27 D N -3.240 117.192 120.400 0.053 0.000 3.090 27 D HA -0.168 4.489 4.640 0.029 0.000 0.215 27 D C 0.603 176.904 176.300 0.002 0.000 1.140 27 D CA 0.722 54.742 54.000 0.034 0.000 0.937 27 D CB 0.108 40.937 40.800 0.048 0.000 1.108 27 D HN 0.068 8.464 8.370 0.044 0.000 0.420 28 E N -2.311 117.889 120.200 -0.000 0.000 2.209 28 E HA -0.206 4.114 4.350 -0.050 0.000 0.196 28 E C -0.197 176.389 176.600 -0.024 0.000 0.993 28 E CA 1.588 57.973 56.400 -0.025 0.000 0.819 28 E CB -0.024 29.667 29.700 -0.015 0.000 0.745 28 E HN 0.124 8.435 8.360 0.014 0.057 0.477 29 N N -2.614 116.088 118.700 0.003 0.000 3.429 29 N HA 0.015 4.777 4.740 0.037 0.000 0.221 29 N C -1.637 173.891 175.510 0.030 0.000 1.195 29 N CA 0.159 53.227 53.050 0.029 0.000 0.938 29 N CB 1.172 39.686 38.487 0.046 0.000 1.609 29 N HN -0.531 7.816 8.380 0.007 0.037 0.704 30 Q N 1.766 121.585 119.800 0.033 0.000 2.193 30 Q HA 0.220 4.562 4.340 0.004 0.000 0.246 30 Q C -0.674 175.331 176.000 0.008 0.000 0.959 30 Q CA -0.576 55.235 55.803 0.013 0.000 0.904 30 Q CB 1.400 30.142 28.738 0.007 0.000 1.238 30 Q HN 0.125 8.422 8.270 0.044 0.000 0.469 31 V N 2.496 122.386 119.914 -0.039 0.000 2.567 31 V HA 0.226 4.337 4.120 -0.014 0.000 0.289 31 V C -0.898 175.121 176.094 -0.125 0.000 1.049 31 V CA -0.625 61.633 62.300 -0.070 0.000 0.969 31 V CB 0.730 32.486 31.823 -0.111 0.000 0.995 31 V HN 0.092 8.249 8.190 -0.055 0.000 0.471 32 V N 6.808 126.686 119.914 -0.059 0.000 2.459 32 V HA 0.257 4.340 4.120 -0.062 0.000 0.295 32 V C -1.189 174.936 176.094 0.050 0.000 1.029 32 V CA -0.357 61.928 62.300 -0.026 0.000 0.874 32 V CB 1.723 33.569 31.823 0.038 0.000 0.985 32 V HN 0.108 8.294 8.190 -0.007 0.000 0.438 33 H N 7.262 126.352 119.070 0.033 0.000 2.551 33 H HA 0.200 4.771 4.556 0.026 0.000 0.321 33 H C -1.216 174.128 175.328 0.027 0.000 1.028 33 H CA -0.887 55.177 56.048 0.027 0.000 1.215 33 H CB 0.694 30.471 29.762 0.024 0.000 1.414 33 H HN 0.297 8.617 8.280 0.066 0.000 0.480 34 E N 3.918 124.206 120.200 0.146 0.000 2.194 34 E HA -0.366 4.024 4.350 0.068 0.000 0.206 34 E C -1.670 174.976 176.600 0.077 0.000 1.712 34 E CA 0.728 57.177 56.400 0.082 0.000 0.709 34 E CB -0.909 28.821 29.700 0.050 0.000 0.986 34 E HN 0.381 8.832 8.360 0.152 0.000 0.310 35 S N 0.981 116.722 115.700 0.069 0.000 2.513 35 S HA 0.116 4.623 4.470 0.060 0.000 0.299 35 S C -0.544 174.087 174.600 0.053 0.000 1.087 35 S CA -0.379 57.857 58.200 0.061 0.000 1.012 35 S CB 1.909 65.146 63.200 0.062 0.000 1.044 35 S HN -0.192 8.158 8.310 0.068 0.000 0.485 36 D N 4.106 124.537 120.400 0.051 0.000 2.491 36 D HA 0.276 4.985 4.640 0.049 -0.040 0.228 36 D C -0.684 175.647 176.300 0.053 0.000 1.183 36 D CA -0.353 53.677 54.000 0.050 0.000 0.827 36 D CB 0.733 41.563 40.800 0.049 0.000 0.989 36 D HN 0.289 8.690 8.370 0.051 0.000 0.494 37 T N 1.698 116.284 114.554 0.053 0.000 2.918 37 T HA -0.102 4.283 4.350 0.057 0.000 0.302 37 T C -0.298 174.435 174.700 0.055 0.000 1.045 37 T CA 0.887 63.020 62.100 0.055 0.000 1.114 37 T CB 0.636 69.539 68.868 0.057 0.000 0.965 37 T HN -0.473 7.708 8.240 0.052 0.091 0.540 38 V N 7.020 126.971 119.914 0.061 0.000 2.372 38 V HA -0.057 4.102 4.120 0.065 0.000 0.261 38 V C -1.249 174.879 176.094 0.057 0.000 1.055 38 V CA 0.085 62.425 62.300 0.067 0.000 0.930 38 V CB -1.162 30.711 31.823 0.083 0.000 1.031 38 V HN 0.674 8.902 8.190 0.064 0.000 0.479 39 V N 8.134 128.071 119.914 0.037 0.000 2.815 39 V HA 0.637 4.904 4.120 0.020 -0.135 0.314 39 V C -1.320 174.769 176.094 -0.008 0.000 1.064 39 V CA -1.559 60.744 62.300 0.005 0.000 0.952 39 V CB 3.950 35.753 31.823 -0.034 0.000 1.020 39 V HN -0.416 7.794 8.190 0.034 0.000 0.439 40 L N -1.512 119.690 121.223 -0.034 0.000 2.902 40 L HA 0.392 4.757 4.340 -0.098 -0.084 0.261 40 L C -2.318 174.523 176.870 -0.047 0.000 0.928 40 L CA 0.275 55.093 54.840 -0.037 0.000 1.024 40 L CB 2.583 44.688 42.059 0.077 0.000 1.629 40 L HN -0.191 8.009 8.230 -0.050 0.000 0.478 41 V N -1.868 117.973 119.914 -0.121 0.000 2.513 41 V HA 0.625 4.848 4.120 -0.014 -0.112 0.299 41 V C -1.857 174.241 176.094 0.006 0.000 1.035 41 V CA -3.019 59.227 62.300 -0.091 0.000 0.889 41 V CB 1.547 33.212 31.823 -0.264 0.000 0.988 41 V HN 0.622 8.596 8.190 -0.156 0.123 0.440 42 L N 5.340 126.648 121.223 0.142 0.000 2.386 42 L HA 0.327 4.711 4.340 0.073 0.000 0.271 42 L C -1.322 175.685 176.870 0.229 0.000 0.993 42 L CA -1.625 53.319 54.840 0.173 0.000 0.819 42 L CB 4.371 46.610 42.059 0.301 0.000 1.294 42 L HN -0.351 8.012 8.230 0.221 0.000 0.414 43 K N 3.767 124.235 120.400 0.113 0.000 2.524 43 K HA -0.236 4.088 4.320 0.005 0.000 0.279 43 K C -0.299 176.500 176.600 0.332 0.000 0.993 43 K CA 0.511 56.867 56.287 0.115 0.000 1.030 43 K CB 0.338 32.856 32.500 0.030 0.000 0.891 43 K HN 0.255 8.535 8.250 0.049 0.000 0.488 44 K N 4.328 124.963 120.400 0.392 0.000 2.150 44 K HA 0.053 4.864 4.320 0.819 0.000 0.261 44 K C -1.357 175.448 176.600 0.342 0.000 1.127 44 K CA -0.112 56.463 56.287 0.480 0.000 0.989 44 K CB -1.651 30.899 32.500 0.083 0.000 1.475 44 K HN 0.231 8.712 8.250 0.385 0.000 0.391 45 S N 4.388 120.281 115.700 0.322 0.000 2.709 45 S HA 0.283 4.865 4.470 0.187 0.000 0.302 45 S C -0.108 174.611 174.600 0.198 0.000 1.127 45 S CA -1.642 56.685 58.200 0.213 0.000 0.905 45 S CB 2.384 65.678 63.200 0.157 0.000 1.151 45 S HN -0.481 8.043 8.310 0.358 0.000 0.510 46 D N 1.436 121.919 120.400 0.138 0.000 2.357 46 D HA -0.270 4.438 4.640 0.114 0.000 0.216 46 D C 1.676 178.036 176.300 0.100 0.000 0.973 46 D CA 3.372 57.436 54.000 0.107 0.000 0.912 46 D CB 0.029 40.873 40.800 0.073 0.000 0.900 46 D HN 0.472 8.914 8.370 0.119 0.000 0.501 47 E N -0.466 119.810 120.200 0.128 0.000 2.030 47 E HA -0.248 4.166 4.350 0.108 0.000 0.189 47 E C 1.852 178.613 176.600 0.269 0.000 0.974 47 E CA 2.985 59.477 56.400 0.154 0.000 0.807 47 E CB -0.051 29.730 29.700 0.134 0.000 0.771 47 E HN 0.034 8.383 8.360 0.140 0.096 0.451 48 I N 0.473 121.202 120.570 0.264 0.000 2.226 48 I HA -0.448 3.906 4.170 0.308 0.000 0.245 48 I C 2.150 178.079 176.117 -0.313 0.000 1.100 48 I CA 2.324 63.673 61.300 0.082 0.000 1.374 48 I CB -0.575 37.485 38.000 0.101 0.000 1.057 48 I HN -0.726 7.635 8.210 0.250 0.000 0.413 49 N N -0.780 117.851 118.700 -0.115 0.000 2.036 49 N HA -0.414 4.075 4.740 -0.418 0.000 0.199 49 N C 2.348 177.707 175.510 -0.251 0.000 1.036 49 N CA 3.980 56.921 53.050 -0.181 0.000 0.870 49 N CB -0.084 38.454 38.487 0.086 0.000 1.055 49 N HN 0.188 8.630 8.380 0.102 0.000 0.436 50 T N 0.966 115.460 114.554 -0.100 0.000 2.612 50 T HA -0.228 4.068 4.350 -0.090 0.000 0.259 50 T C 1.759 176.404 174.700 -0.093 0.000 1.065 50 T CA 3.675 65.732 62.100 -0.071 0.000 1.167 50 T CB -0.117 68.754 68.868 0.006 0.000 0.863 50 T HN -0.817 7.411 8.240 -0.020 0.000 0.407 51 F N 2.767 122.659 119.950 -0.098 0.000 2.085 51 F HA -0.465 4.018 4.527 -0.073 0.000 0.299 51 F C 1.291 177.013 175.800 -0.130 0.000 1.096 51 F CA 2.505 60.451 58.000 -0.090 0.000 1.227 51 F CB -0.986 37.979 39.000 -0.058 0.000 0.983 51 F HN -0.790 7.618 8.300 0.179 0.000 0.482 52 I N -0.776 119.081 120.570 -1.188 0.000 2.163 52 I HA -0.536 2.882 4.170 -1.253 0.000 0.243 52 I C 1.549 177.338 176.117 -0.548 0.000 1.085 52 I CA 3.128 63.766 61.300 -1.103 0.000 1.347 52 I CB -0.442 36.867 38.000 -1.152 0.000 1.044 52 I HN 0.462 7.867 8.210 -1.150 0.115 0.408 53 E N -0.715 119.227 120.200 -0.429 0.000 2.070 53 E HA -0.470 3.721 4.350 -0.266 0.000 0.197 53 E C 2.189 178.696 176.600 -0.156 0.000 1.004 53 E CA 3.147 59.393 56.400 -0.257 0.000 0.805 53 E CB -0.659 28.927 29.700 -0.190 0.000 0.744 53 E HN -0.367 7.637 8.360 -0.471 0.074 0.451 54 E N -0.267 119.867 120.200 -0.110 0.000 2.004 54 E HA -0.299 4.030 4.350 -0.034 0.000 0.194 54 E C 2.092 178.685 176.600 -0.012 0.000 0.981 54 E CA 3.082 59.461 56.400 -0.036 0.000 0.842 54 E CB 0.155 29.861 29.700 0.009 0.000 0.796 54 E HN -0.527 7.759 8.360 -0.124 0.000 0.477 55 I N 0.425 121.021 120.570 0.043 0.000 2.267 55 I HA -0.488 3.737 4.170 0.092 0.000 0.239 55 I C 1.906 178.086 176.117 0.105 0.000 0.984 55 I CA 3.382 64.738 61.300 0.093 0.000 1.272 55 I CB -0.508 37.624 38.000 0.221 0.000 0.976 55 I HN -0.192 8.072 8.210 0.090 0.000 0.407 56 L N -2.331 118.875 121.223 -0.029 0.000 1.982 56 L HA -0.323 4.017 4.340 0.001 0.000 0.206 56 L C 2.156 179.069 176.870 0.073 0.000 1.078 56 L CA 3.565 58.373 54.840 -0.053 0.000 0.749 56 L CB -0.110 41.785 42.059 -0.273 0.000 0.894 56 L HN -0.545 7.602 8.230 -0.136 0.001 0.436 57 L N -3.909 117.303 121.223 -0.018 0.000 2.131 57 L HA -0.322 4.029 4.340 0.018 0.000 0.210 57 L C 2.561 179.443 176.870 0.020 0.000 1.092 57 L CA 2.131 56.971 54.840 -0.000 0.000 0.759 57 L CB -2.215 39.821 42.059 -0.039 0.000 0.903 57 L HN -0.432 7.749 8.230 -0.082 0.000 0.435 58 T N -2.182 112.382 114.554 0.017 0.000 2.588 58 T HA -0.391 3.958 4.350 -0.001 0.000 0.261 58 T C 2.322 177.027 174.700 0.008 0.000 1.069 58 T CA 3.972 66.077 62.100 0.009 0.000 1.172 58 T CB -0.438 68.433 68.868 0.006 0.000 0.863 58 T HN 0.508 8.625 8.240 0.009 0.129 0.408 59 D N 1.192 121.605 120.400 0.022 0.000 2.149 59 D HA -0.035 4.560 4.640 -0.074 0.000 0.206 59 D C 2.396 178.641 176.300 -0.091 0.000 0.967 59 D CA 2.830 56.795 54.000 -0.059 0.000 0.848 59 D CB 0.408 41.133 40.800 -0.126 0.000 0.998 59 D HN -0.708 7.698 8.370 0.059 0.000 0.474 60 Y N -1.319 118.943 120.300 -0.063 0.000 2.421 60 Y HA -0.318 4.201 4.550 -0.052 0.000 0.292 60 Y C 2.450 178.326 175.900 -0.040 0.000 1.136 60 Y CA 3.182 61.251 58.100 -0.053 0.000 1.255 60 Y CB -0.162 38.264 38.460 -0.056 0.000 0.991 60 Y HN 0.060 8.473 8.280 0.367 0.087 0.552 61 K N -1.531 118.925 120.400 0.094 0.000 2.121 61 K HA -0.016 4.334 4.320 0.051 0.000 0.203 61 K C 1.770 178.377 176.600 0.010 0.000 1.041 61 K CA 0.939 57.252 56.287 0.044 0.000 0.969 61 K CB -0.219 32.298 32.500 0.028 0.000 0.799 61 K HN -0.532 7.748 8.250 0.096 0.028 0.456 62 K N -1.571 118.827 120.400 -0.003 0.000 2.057 62 K HA -0.232 4.081 4.320 -0.012 0.000 0.207 62 K C 0.016 176.598 176.600 -0.030 0.000 1.049 62 K CA 1.887 58.164 56.287 -0.017 0.000 0.931 62 K CB 0.857 33.344 32.500 -0.022 0.000 0.714 62 K HN -0.547 7.705 8.250 0.003 0.000 0.440 63 N N -4.917 113.751 118.700 -0.053 0.000 4.190 63 N HA 0.006 4.713 4.740 -0.055 0.000 0.184 63 N C -2.130 173.298 175.510 -0.137 0.000 1.230 63 N CA 0.662 53.668 53.050 -0.073 0.000 0.927 63 N CB 0.826 39.276 38.487 -0.061 0.000 1.653 63 N HN -0.297 7.943 8.380 -0.060 0.104 0.832 64 V N 0.512 120.334 119.914 -0.155 0.000 4.573 64 V HA -0.086 3.889 4.120 -0.242 0.000 0.157 64 V C -2.258 173.724 176.094 -0.187 0.000 1.413 64 V CA 1.019 63.152 62.300 -0.278 0.000 0.833 64 V CB 1.848 33.297 31.823 -0.622 0.000 0.926 64 V HN 0.372 8.504 8.190 -0.097 0.000 0.613 65 N N -2.613 116.045 118.700 -0.070 0.000 3.997 65 N HA 0.364 5.119 4.740 0.025 0.000 0.209 65 N C -2.876 172.708 175.510 0.124 0.000 1.108 65 N CA -0.270 52.815 53.050 0.057 0.000 1.020 65 N CB 1.949 40.515 38.487 0.131 0.000 1.628 65 N HN -0.836 7.512 8.380 -0.055 0.000 0.588 66 P HA 0.168 4.627 4.420 0.065 0.000 0.240 66 P C -0.785 176.557 177.300 0.069 0.000 1.190 66 P CA 0.669 63.809 63.100 0.067 0.000 0.781 66 P CB 0.721 32.446 31.700 0.041 0.000 0.931 67 T N -2.164 112.443 114.554 0.088 0.000 3.379 67 T HA -0.238 4.141 4.350 0.049 0.000 0.194 67 T C -0.068 174.655 174.700 0.038 0.000 0.806 67 T CA 0.172 62.312 62.100 0.066 0.000 2.531 67 T CB 0.128 69.040 68.868 0.074 0.000 1.786 67 T HN -0.715 7.533 8.240 0.108 0.056 0.360 68 V N 0.304 120.225 119.914 0.011 0.000 5.114 68 V HA -0.367 3.744 4.120 -0.146 -0.078 0.239 68 V C -1.585 174.429 176.094 -0.134 0.000 0.680 68 V CA 1.013 63.213 62.300 -0.167 0.000 0.660 68 V CB -0.608 30.852 31.823 -0.606 0.000 0.454 68 V HN 0.212 8.439 8.190 0.062 0.000 0.752 69 N N -0.837 117.841 118.700 -0.036 0.000 2.514 69 N HA -0.003 4.724 4.740 -0.020 0.000 0.277 69 N C -1.339 174.189 175.510 0.029 0.000 1.126 69 N CA -0.566 52.482 53.050 -0.003 0.000 0.978 69 N CB 1.073 39.578 38.487 0.029 0.000 1.106 69 N HN -0.453 7.915 8.380 -0.006 0.008 0.461 70 V N 1.800 121.739 119.914 0.043 0.000 2.716 70 V HA 0.454 4.870 4.120 0.150 -0.207 0.304 70 V C -0.255 175.944 176.094 0.176 0.000 1.053 70 V CA -1.399 60.977 62.300 0.125 0.000 0.984 70 V CB 2.363 34.250 31.823 0.107 0.000 1.021 70 V HN 0.263 8.465 8.190 0.019 0.000 0.467 71 E N 5.244 125.601 120.200 0.262 0.000 2.281 71 E HA 0.162 4.565 4.350 0.087 0.000 0.266 71 E C -1.986 174.665 176.600 0.085 0.000 0.893 71 E CA -1.521 54.969 56.400 0.150 0.000 0.798 71 E CB 3.004 32.774 29.700 0.116 0.000 1.245 71 E HN 0.031 8.573 8.360 0.362 0.035 0.410 72 D N 6.633 127.008 120.400 -0.041 0.000 2.339 72 D HA 0.064 4.561 4.640 -0.239 0.000 0.241 72 D C -0.213 175.872 176.300 -0.358 0.000 1.183 72 D CA 0.438 54.295 54.000 -0.238 0.000 0.859 72 D CB 0.420 41.023 40.800 -0.328 0.000 1.067 72 D HN 0.346 8.707 8.370 -0.015 0.000 0.484 73 R N 7.804 128.021 120.500 -0.472 0.000 1.866 73 R HA 0.178 4.219 4.340 -0.498 0.000 0.115 73 R C 1.309 177.362 176.300 -0.412 0.000 1.738 73 R CA -1.650 54.122 56.100 -0.547 0.000 1.723 73 R CB -0.285 29.488 30.300 -0.878 0.000 1.274 73 R HN -0.463 7.565 8.270 -0.402 0.000 0.535 74 A N 0.463 123.036 122.820 -0.412 0.000 1.865 74 A HA -0.103 4.048 4.320 -0.280 0.000 0.217 74 A C 0.435 177.785 177.584 -0.389 0.000 1.191 74 A CA 2.278 54.096 52.037 -0.365 0.000 0.623 74 A CB -0.212 18.566 19.000 -0.369 0.000 0.826 74 A HN 0.179 8.074 8.150 -0.425 0.000 0.444 75 G N -4.965 103.510 108.800 -0.543 0.000 2.327 75 G HA2 0.084 3.843 3.960 -0.334 0.000 0.193 75 G HA3 0.084 3.868 3.960 -0.294 0.000 0.193 75 G C -1.336 173.372 174.900 -0.320 0.000 1.535 75 G CA -0.066 44.799 45.100 -0.392 0.000 0.598 75 G HN -0.300 7.544 8.290 -0.744 0.000 1.134 76 Y N -0.750 119.510 120.300 -0.068 0.000 2.299 76 Y HA 0.025 4.621 4.550 -0.046 -0.073 0.335 76 Y C -0.925 174.992 175.900 0.027 0.000 1.287 76 Y CA -2.375 55.733 58.100 0.013 0.000 1.424 76 Y CB 0.546 39.110 38.460 0.174 0.000 1.326 76 Y HN -0.708 6.869 8.280 -1.171 0.000 0.567 77 W N -3.629 117.887 121.300 0.361 0.000 2.376 77 W HA 0.084 4.992 4.660 0.253 -0.096 0.322 77 W C -0.755 176.028 176.519 0.440 0.000 1.160 77 W CA -0.811 56.712 57.345 0.297 0.000 1.218 77 W CB 1.021 30.559 29.460 0.130 0.000 1.205 77 W HN -0.199 8.375 8.180 0.655 0.000 0.559 78 W N 1.050 122.499 121.300 0.248 0.000 2.282 78 W HA 0.178 4.940 4.660 0.169 0.000 0.322 78 W C -0.905 175.690 176.519 0.127 0.000 1.011 78 W CA -1.622 55.819 57.345 0.159 0.000 1.392 78 W CB 0.065 29.581 29.460 0.094 0.000 1.215 78 W HN 0.855 9.294 8.180 0.647 0.129 0.394 79 I N 3.324 124.023 120.570 0.215 0.000 2.291 79 I HA 0.345 4.728 4.170 0.108 -0.149 0.290 79 I C -1.191 174.975 176.117 0.081 0.000 1.050 79 I CA -2.578 58.791 61.300 0.114 0.000 1.245 79 I CB -1.527 36.511 38.000 0.062 0.000 1.405 79 I HN -0.117 8.188 8.210 0.158 0.000 0.478 80 K N 7.049 127.500 120.400 0.085 0.000 2.316 80 K HA 0.858 5.394 4.320 0.062 -0.179 0.251 80 K C -1.994 174.634 176.600 0.046 0.000 0.934 80 K CA -1.551 54.781 56.287 0.074 0.000 0.802 80 K CB 4.498 37.066 32.500 0.115 0.000 1.171 80 K HN 0.670 8.975 8.250 0.093 0.000 0.426 81 A N 0.673 123.523 122.820 0.050 0.000 2.556 81 A HA 0.981 5.328 4.320 0.046 0.000 0.294 81 A C -2.389 175.234 177.584 0.064 0.000 1.091 81 A CA -2.265 49.803 52.037 0.053 0.000 0.704 81 A CB 4.347 23.381 19.000 0.056 0.000 1.300 81 A HN 1.086 9.164 8.150 0.057 0.107 0.406 82 N N -0.693 118.047 118.700 0.066 0.000 2.421 82 N HA 0.202 4.978 4.740 0.060 0.000 0.285 82 N C 0.961 176.510 175.510 0.065 0.000 1.027 82 N CA -0.752 52.335 53.050 0.062 0.000 0.918 82 N CB 0.843 39.363 38.487 0.054 0.000 1.152 82 N HN 0.179 8.600 8.380 0.068 0.000 0.485 83 G N 2.126 110.963 108.800 0.062 0.000 4.526 83 G HA2 -0.481 3.908 3.960 0.058 0.000 0.217 83 G HA3 -0.481 3.515 3.960 0.059 0.000 0.217 83 G C -1.722 173.221 174.900 0.072 0.000 1.428 83 G CA 1.066 46.204 45.100 0.062 0.000 0.928 83 G HN 0.689 9.015 8.290 0.060 0.000 0.639 84 K N -0.145 120.304 120.400 0.080 0.000 2.675 84 K HA 0.216 4.593 4.320 0.094 0.000 0.280 84 K C -2.800 173.866 176.600 0.109 0.000 0.993 84 K CA -0.732 55.610 56.287 0.091 0.000 0.863 84 K CB 2.833 35.384 32.500 0.086 0.000 1.438 84 K HN -0.406 7.838 8.250 0.081 0.055 0.389 85 I N -2.570 118.073 120.570 0.123 0.000 2.934 85 I HA 0.448 4.766 4.170 0.246 0.000 0.306 85 I C -3.084 173.099 176.117 0.109 0.000 1.110 85 I CA -1.977 59.438 61.300 0.192 0.000 1.019 85 I CB 3.816 41.934 38.000 0.196 0.000 1.227 85 I HN 0.668 8.944 8.210 0.111 0.000 0.434 86 E N 3.093 123.358 120.200 0.107 0.000 2.287 86 E HA 0.232 4.622 4.350 -0.133 -0.119 0.274 86 E C -1.977 174.501 176.600 -0.202 0.000 0.896 86 E CA -1.444 54.888 56.400 -0.113 0.000 0.788 86 E CB 3.092 32.678 29.700 -0.190 0.000 1.244 86 E HN 0.442 8.974 8.360 0.285 0.000 0.408 87 V N 3.671 123.274 119.914 -0.518 0.000 2.509 87 V HA 0.156 4.086 4.120 -0.317 0.000 0.284 87 V C -0.751 174.659 176.094 -1.141 0.000 1.047 87 V CA -1.828 60.001 62.300 -0.784 0.000 0.952 87 V CB 1.851 33.009 31.823 -1.109 0.000 0.988 87 V HN 0.217 8.060 8.190 -0.578 0.000 0.469 88 D N 3.269 123.302 120.400 -0.613 0.000 2.313 88 D HA -0.043 4.361 4.640 -0.392 0.000 0.247 88 D C -0.530 175.615 176.300 -0.259 0.000 1.094 88 D CA -1.069 52.694 54.000 -0.395 0.000 0.925 88 D CB 1.527 42.216 40.800 -0.184 0.000 1.188 88 D HN 0.168 8.310 8.370 -0.379 0.000 0.430 89 C N 2.399 121.710 119.300 0.018 0.000 2.225 89 C HA 0.061 4.726 4.460 0.341 0.000 0.323 89 C C -1.383 173.680 174.990 0.122 0.000 1.164 89 C CA 0.279 59.449 59.018 0.253 0.000 1.565 89 C CB -1.093 26.892 27.740 0.409 0.000 2.124 89 C HN 0.190 8.420 8.230 0.000 0.000 0.461 90 D N 4.914 125.367 120.400 0.089 0.000 2.854 90 D HA -0.057 4.623 4.640 0.067 0.000 0.696 90 D C 0.008 176.330 176.300 0.037 0.000 0.361 90 D CA 1.572 55.606 54.000 0.057 0.000 1.171 90 D CB 0.842 41.664 40.800 0.037 0.000 1.222 90 D HN 0.475 8.900 8.370 0.093 0.000 0.304 91 E N 0.964 121.182 120.200 0.031 0.000 2.004 91 E HA -0.173 4.193 4.350 0.026 0.000 0.192 91 E C 1.474 178.101 176.600 0.046 0.000 0.987 91 E CA 2.490 58.910 56.400 0.035 0.000 0.822 91 E CB 0.009 29.732 29.700 0.038 0.000 0.779 91 E HN -0.247 8.128 8.360 0.025 0.000 0.458 92 I N 0.527 121.132 120.570 0.058 0.000 2.099 92 I HA -0.509 3.738 4.170 0.129 0.000 0.239 92 I C 1.151 177.229 176.117 -0.066 0.000 1.066 92 I CA 3.814 65.120 61.300 0.010 0.000 1.324 92 I CB 0.025 37.846 38.000 -0.299 0.000 1.037 92 I HN -0.077 8.170 8.210 0.062 0.000 0.401 93 S N -0.638 115.039 115.700 -0.038 0.000 2.413 93 S HA -0.472 3.926 4.470 -0.121 0.000 0.237 93 S C 1.697 176.257 174.600 -0.067 0.000 1.044 93 S CA 3.767 61.952 58.200 -0.026 0.000 1.024 93 S CB -0.459 62.819 63.200 0.130 0.000 0.829 93 S HN 0.173 8.487 8.310 0.008 0.000 0.475 94 E N -0.670 119.518 120.200 -0.020 0.000 2.051 94 E HA -0.245 4.100 4.350 -0.008 0.000 0.192 94 E C 2.060 178.629 176.600 -0.052 0.000 0.991 94 E CA 2.788 59.176 56.400 -0.019 0.000 0.799 94 E CB -0.246 29.455 29.700 0.003 0.000 0.748 94 E HN -0.640 7.599 8.360 0.003 0.123 0.449 95 L N -1.644 119.550 121.223 -0.049 0.000 2.477 95 L HA -0.005 4.308 4.340 -0.046 0.000 0.220 95 L C 1.236 178.041 176.870 -0.109 0.000 1.106 95 L CA 1.379 56.190 54.840 -0.050 0.000 0.851 95 L CB 0.143 42.202 42.059 -0.000 0.000 0.994 95 L HN -0.341 7.792 8.230 -0.028 0.080 0.462 96 L N -1.765 119.340 121.223 -0.197 0.000 2.653 96 L HA 0.112 4.307 4.340 -0.243 0.000 0.231 96 L C 0.039 176.457 176.870 -0.752 0.000 1.153 96 L CA -0.190 54.437 54.840 -0.355 0.000 0.933 96 L CB 0.006 41.862 42.059 -0.339 0.000 1.175 96 L HN 0.221 8.103 8.230 -0.172 0.244 0.473 97 G N -2.031 106.438 108.800 -0.551 0.000 2.445 97 G HA2 -0.161 3.623 3.960 -0.293 0.000 0.233 97 G HA3 -0.161 3.091 3.960 -1.180 0.000 0.233 97 G C -1.267 173.510 174.900 -0.204 0.000 1.308 97 G CA -0.698 44.058 45.100 -0.573 0.000 1.179 97 G HN -0.870 7.147 8.290 -0.316 0.084 0.637 98 R N 1.760 122.219 120.500 -0.069 0.000 2.545 98 R HA -0.343 4.079 4.340 0.024 -0.067 0.269 98 R C 0.724 177.097 176.300 0.120 0.000 0.970 98 R CA 0.551 56.668 56.100 0.028 0.000 1.096 98 R CB 0.003 30.314 30.300 0.019 0.000 0.889 98 R HN -0.541 7.673 8.270 -0.092 0.000 0.422 99 Q N -2.007 117.866 119.800 0.121 0.000 2.460 99 Q HA -0.358 4.039 4.340 0.096 0.000 0.248 99 Q C -1.403 174.714 176.000 0.196 0.000 0.847 99 Q CA 1.394 57.273 55.803 0.127 0.000 1.214 99 Q CB -0.625 28.169 28.738 0.094 0.000 1.523 99 Q HN 0.360 8.685 8.270 0.092 0.000 0.602 100 F N -2.360 117.590 119.950 0.001 0.000 2.228 100 F HA -0.217 4.305 4.527 -0.009 0.000 0.280 100 F C -0.067 175.728 175.800 -0.009 0.000 1.235 100 F CA 1.531 59.526 58.000 -0.008 0.000 1.235 100 F CB 0.794 39.785 39.000 -0.016 0.000 1.506 100 F HN -0.667 7.772 8.300 0.326 0.057 0.502 101 N N -1.468 117.195 118.700 -0.061 0.000 2.681 101 N HA 0.186 4.898 4.740 -0.048 0.000 0.311 101 N C -0.750 174.744 175.510 -0.026 0.000 1.303 101 N CA -0.267 52.734 53.050 -0.083 0.000 0.926 101 N CB 1.249 39.621 38.487 -0.191 0.000 1.136 101 N HN -0.191 8.281 8.380 -0.247 -0.239 0.592 102 V N -1.389 118.461 119.914 -0.106 0.000 3.013 102 V HA 0.112 4.051 4.120 -0.301 0.000 0.238 102 V C 0.567 176.319 176.094 -0.569 0.000 1.161 102 V CA 2.030 64.138 62.300 -0.320 0.000 1.170 102 V CB 0.943 32.688 31.823 -0.130 0.000 0.917 102 V HN 0.004 8.139 8.190 -0.091 0.000 0.478 103 Y N 1.006 121.070 120.300 -0.393 0.000 2.632 103 Y HA -0.194 4.150 4.550 -0.343 0.000 0.301 103 Y C 1.115 176.883 175.900 -0.220 0.000 1.172 103 Y CA 0.283 58.206 58.100 -0.294 0.000 1.328 103 Y CB -0.688 37.672 38.460 -0.167 0.000 1.016 103 Y HN -0.199 8.068 8.280 -0.022 0.000 0.529 104 D N -0.421 119.903 120.400 -0.127 0.000 2.149 104 D HA -0.381 4.207 4.640 -0.088 0.000 0.194 104 D C 0.252 176.512 176.300 -0.066 0.000 1.001 104 D CA 2.993 56.948 54.000 -0.074 0.000 0.849 104 D CB 0.049 40.876 40.800 0.044 0.000 0.939 104 D HN 0.031 8.225 8.370 -0.149 0.087 0.449 105 F N -0.014 119.782 119.950 -0.255 0.000 2.389 105 F HA 0.000 4.461 4.527 -0.110 0.000 0.337 105 F C -0.071 175.591 175.800 -0.230 0.000 1.112 105 F CA 0.470 58.372 58.000 -0.163 0.000 1.192 105 F CB 1.120 40.118 39.000 -0.003 0.000 1.185 105 F HN -1.045 7.205 8.300 -0.067 0.010 0.552 106 L N 2.433 122.968 121.223 -1.146 0.000 4.625 106 L HA -0.283 3.542 4.340 -0.858 0.000 0.428 106 L C -1.264 175.229 176.870 -0.629 0.000 1.129 106 L CA 0.900 55.126 54.840 -1.023 0.000 0.978 106 L CB -0.565 40.767 42.059 -1.212 0.000 2.043 106 L HN 0.311 7.986 8.230 -0.925 0.000 0.847 107 V N -0.073 119.548 119.914 -0.489 0.000 2.379 107 V HA -0.164 3.658 4.120 -0.498 0.000 0.245 107 V C -0.195 175.749 176.094 -0.250 0.000 1.044 107 V CA 2.049 64.124 62.300 -0.375 0.000 1.036 107 V CB 0.580 32.258 31.823 -0.242 0.000 0.664 107 V HN -0.549 7.324 8.190 -0.427 0.061 0.453 108 D N -4.612 115.660 120.400 -0.213 0.000 4.407 108 D HA 0.006 4.549 4.640 -0.162 0.000 0.224 108 D C -1.334 174.884 176.300 -0.136 0.000 1.474 108 D CA -0.227 53.680 54.000 -0.155 0.000 0.954 108 D CB -1.306 39.428 40.800 -0.110 0.000 1.323 108 D HN -0.056 8.177 8.370 -0.228 0.000 0.911 109 V N -1.228 118.588 119.914 -0.163 0.000 3.553 109 V HA 0.168 4.223 4.120 -0.108 0.000 0.287 109 V C 1.058 177.066 176.094 -0.142 0.000 1.111 109 V CA -2.628 59.592 62.300 -0.135 0.000 0.950 109 V CB 0.399 32.150 31.823 -0.121 0.000 1.243 109 V HN -0.442 7.621 8.190 -0.212 0.000 0.443 110 S N 0.376 115.983 115.700 -0.154 0.000 2.389 110 S HA -0.262 4.102 4.470 -0.178 0.000 0.231 110 S C -0.162 174.347 174.600 -0.153 0.000 1.052 110 S CA 2.667 60.758 58.200 -0.181 0.000 1.053 110 S CB 0.114 63.158 63.200 -0.260 0.000 0.886 110 S HN 0.190 8.413 8.310 -0.145 0.000 0.456 111 S N -4.124 111.480 115.700 -0.160 0.000 2.715 111 S HA -0.003 4.376 4.470 -0.151 0.000 0.290 111 S C -2.183 172.309 174.600 -0.179 0.000 1.008 111 S CA 0.732 58.835 58.200 -0.162 0.000 0.850 111 S CB 0.891 63.993 63.200 -0.163 0.000 1.059 111 S HN -0.760 7.440 8.310 -0.160 0.014 0.455 112 T N -0.501 113.946 114.554 -0.178 0.000 3.305 112 T HA 0.234 4.501 4.350 -0.138 0.000 0.309 112 T C -1.818 172.813 174.700 -0.115 0.000 0.889 112 T CA -0.527 61.462 62.100 -0.184 0.000 1.386 112 T CB 0.976 69.623 68.868 -0.370 0.000 0.929 112 T HN 0.017 8.163 8.240 -0.157 0.000 0.538 113 I N 4.920 125.450 120.570 -0.067 0.000 2.421 113 I HA -0.034 4.116 4.170 -0.034 0.000 0.291 113 I C -1.009 175.117 176.117 0.016 0.000 1.089 113 I CA -0.839 60.444 61.300 -0.028 0.000 1.354 113 I CB -1.325 36.660 38.000 -0.025 0.000 1.413 113 I HN 0.557 8.649 8.210 -0.076 0.073 0.513 114 G N 4.971 113.788 108.800 0.029 0.000 2.306 114 G HA2 -0.084 3.979 3.960 0.072 0.000 0.340 114 G HA3 -0.084 3.908 3.960 0.095 0.025 0.340 114 G C -2.457 172.497 174.900 0.089 0.000 1.630 114 G CA -0.514 44.629 45.100 0.072 0.000 0.937 114 G HN -0.509 7.787 8.290 0.010 0.000 0.693 115 R N 0.625 121.195 120.500 0.117 0.000 2.316 115 R HA -0.016 4.401 4.340 0.129 0.000 0.314 115 R C -1.614 174.814 176.300 0.213 0.000 1.069 115 R CA -0.227 55.965 56.100 0.153 0.000 0.959 115 R CB 1.111 31.508 30.300 0.161 0.000 0.987 115 R HN 0.557 8.815 8.270 0.114 0.081 0.446 116 A N 6.959 129.923 122.820 0.240 0.000 2.276 116 A HA 0.553 5.222 4.320 0.242 -0.203 0.316 116 A C -1.470 176.360 177.584 0.410 0.000 1.229 116 A CA -1.518 50.704 52.037 0.308 0.000 0.851 116 A CB 1.712 20.917 19.000 0.341 0.000 1.165 116 A HN 0.389 8.662 8.150 0.204 0.000 0.513 117 Y N 1.345 121.816 120.300 0.285 0.000 2.373 117 Y HA 0.362 5.018 4.550 0.176 0.000 0.336 117 Y C -2.135 173.890 175.900 0.208 0.000 0.979 117 Y CA -2.096 56.123 58.100 0.198 0.000 1.080 117 Y CB 2.055 40.586 38.460 0.118 0.000 1.190 117 Y HN 0.571 8.833 8.280 -0.029 0.000 0.446 118 T N 4.818 119.540 114.554 0.279 0.000 2.902 118 T HA 0.133 4.613 4.350 0.216 0.000 0.283 118 T C -0.708 174.134 174.700 0.236 0.000 1.009 118 T CA -1.310 60.926 62.100 0.227 0.000 1.051 118 T CB 1.131 70.095 68.868 0.159 0.000 0.999 118 T HN 0.160 8.528 8.240 0.214 0.000 0.474 119 L N 4.559 125.901 121.223 0.198 0.000 2.528 119 L HA 0.426 4.845 4.340 0.131 0.000 0.267 119 L C -0.073 176.861 176.870 0.107 0.000 0.961 119 L CA -0.112 54.824 54.840 0.160 0.000 0.866 119 L CB 1.849 44.035 42.059 0.211 0.000 1.248 119 L HN -0.201 8.137 8.230 0.181 0.000 0.404 120 G N 5.930 114.776 108.800 0.076 0.000 2.793 120 G HA2 -0.487 3.500 3.960 0.045 0.000 0.334 120 G HA3 -0.487 3.504 3.960 0.051 0.000 0.334 120 G C -0.230 174.712 174.900 0.070 0.000 1.186 120 G CA 1.460 46.595 45.100 0.058 0.000 0.960 120 G HN 0.363 8.693 8.290 0.067 0.000 0.562 121 N N 4.095 122.835 118.700 0.066 0.000 2.762 121 N HA 0.058 4.864 4.740 0.110 0.000 0.252 121 N C -1.896 173.650 175.510 0.061 0.000 1.269 121 N CA 0.024 53.121 53.050 0.077 0.000 0.799 121 N CB 0.561 39.078 38.487 0.051 0.000 1.173 121 N HN 0.060 8.471 8.380 0.053 0.000 0.516 122 K N 0.459 120.922 120.400 0.105 0.000 2.820 122 K HA -0.101 4.229 4.320 -0.121 -0.083 0.346 122 K C -2.295 174.324 176.600 0.032 0.000 1.337 122 K CA 0.472 56.748 56.287 -0.019 0.000 1.114 122 K CB 0.979 33.430 32.500 -0.081 0.000 1.366 122 K HN -0.164 8.200 8.250 0.190 0.000 0.441 123 F N 2.559 122.461 119.950 -0.080 0.000 2.421 123 F HA 0.699 5.247 4.527 -0.146 -0.108 0.337 123 F C -1.360 174.315 175.800 -0.209 0.000 1.105 123 F CA -3.537 54.393 58.000 -0.118 0.000 1.049 123 F CB 1.758 40.760 39.000 0.003 0.000 1.139 123 F HN 0.841 8.724 8.300 -0.696 0.000 0.479 124 T N -0.778 113.591 114.554 -0.310 0.000 2.797 124 T HA 0.297 4.507 4.350 -0.235 0.000 0.279 124 T C -1.036 173.543 174.700 -0.202 0.000 0.991 124 T CA -1.827 60.063 62.100 -0.350 0.000 0.979 124 T CB 1.683 70.254 68.868 -0.494 0.000 0.943 124 T HN 0.537 8.476 8.240 -0.502 0.000 0.444 125 I N 5.757 126.332 120.570 0.008 0.000 2.355 125 I HA 0.731 5.233 4.170 0.149 -0.243 0.288 125 I C -1.014 175.176 176.117 0.123 0.000 0.999 125 I CA -1.738 59.646 61.300 0.140 0.000 1.163 125 I CB 0.741 38.916 38.000 0.291 0.000 1.316 125 I HN 1.069 9.169 8.210 -0.002 0.109 0.454 126 T N 5.984 120.622 114.554 0.142 0.000 2.943 126 T HA 0.363 4.784 4.350 0.117 0.000 0.284 126 T C -1.104 173.666 174.700 0.116 0.000 1.015 126 T CA -0.804 61.376 62.100 0.134 0.000 1.042 126 T CB 2.095 71.062 68.868 0.166 0.000 1.055 126 T HN 0.802 9.045 8.240 0.167 0.098 0.500 127 S N 2.892 118.650 115.700 0.096 0.000 3.053 127 S HA 0.187 4.703 4.470 0.076 0.000 0.255 127 S C -1.326 173.315 174.600 0.068 0.000 0.976 127 S CA 0.276 58.523 58.200 0.078 0.000 1.159 127 S CB 0.572 63.814 63.200 0.071 0.000 1.110 127 S HN 0.651 9.017 8.310 0.094 0.000 0.633 128 E N 1.222 121.466 120.200 0.073 0.000 2.444 128 E HA 0.120 4.504 4.350 0.056 0.000 0.203 128 E C 0.681 177.317 176.600 0.060 0.000 0.847 128 E CA 0.397 56.834 56.400 0.063 0.000 1.142 128 E CB 2.057 31.794 29.700 0.062 0.000 1.125 128 E HN -0.753 7.658 8.360 0.084 0.000 0.521 129 L N -1.124 120.141 121.223 0.070 0.000 4.429 129 L HA -0.376 4.009 4.340 0.074 0.000 0.422 129 L C -1.100 175.800 176.870 0.050 0.000 1.149 129 L CA 0.956 55.834 54.840 0.064 0.000 0.972 129 L CB -0.626 41.468 42.059 0.057 0.000 2.059 129 L HN -0.353 7.927 8.230 0.082 0.000 0.870 130 M N -5.865 113.765 119.600 0.049 0.000 2.899 130 M HA -0.418 4.087 4.480 0.041 0.000 0.195 130 M C -1.169 175.152 176.300 0.036 0.000 0.603 130 M CA 0.760 56.084 55.300 0.041 0.000 0.712 130 M CB -0.803 31.818 32.600 0.035 0.000 2.569 130 M HN -0.012 8.256 8.290 0.055 0.055 0.406 131 G N -3.740 105.083 108.800 0.038 0.000 3.316 131 G HA2 -0.380 3.602 3.960 0.036 0.000 0.445 131 G HA3 -0.380 3.601 3.960 0.034 0.000 0.445 131 G C -0.263 174.656 174.900 0.031 0.000 1.002 131 G CA -0.047 45.074 45.100 0.035 0.000 0.818 131 G HN -0.441 7.701 8.290 0.042 0.174 0.404 132 L N 0.925 122.166 121.223 0.030 0.000 2.187 132 L HA -0.324 4.029 4.340 0.023 0.000 0.213 132 L C 0.379 177.262 176.870 0.022 0.000 1.100 132 L CA 2.190 57.044 54.840 0.024 0.000 0.765 132 L CB 0.425 42.497 42.059 0.022 0.000 0.904 132 L HN 0.411 8.661 8.230 0.032 0.000 0.437 133 D N -4.061 116.355 120.400 0.027 0.000 2.736 133 D HA 0.114 4.771 4.640 0.028 0.000 0.293 133 D C -0.864 175.458 176.300 0.037 0.000 1.241 133 D CA -0.320 53.699 54.000 0.031 0.000 0.965 133 D CB -0.932 39.888 40.800 0.033 0.000 0.992 133 D HN -0.261 8.099 8.370 0.029 0.027 0.510 134 R N -0.578 119.943 120.500 0.035 0.000 2.127 134 R HA -0.077 4.284 4.340 0.035 0.000 0.217 134 R C 0.556 176.881 176.300 0.042 0.000 1.074 134 R CA 1.679 57.801 56.100 0.036 0.000 0.991 134 R CB 0.360 30.679 30.300 0.031 0.000 0.895 134 R HN 0.090 8.378 8.270 0.031 0.000 0.450 135 K N -3.403 117.026 120.400 0.048 0.000 2.367 135 K HA 0.030 4.385 4.320 0.058 0.000 0.195 135 K C 0.305 176.963 176.600 0.097 0.000 1.060 135 K CA 0.997 57.322 56.287 0.063 0.000 1.022 135 K CB 0.259 32.792 32.500 0.056 0.000 0.894 135 K HN 0.067 8.343 8.250 0.043 0.000 0.540 136 L N -2.285 118.992 121.223 0.090 0.000 2.818 136 L HA 0.252 4.727 4.340 0.226 0.000 0.243 136 L C 0.106 177.048 176.870 0.120 0.000 1.185 136 L CA -0.810 54.108 54.840 0.131 0.000 0.988 136 L CB -1.160 40.932 42.059 0.055 0.000 1.292 136 L HN -0.254 8.014 8.230 0.063 0.000 0.519 137 E N -1.062 119.191 120.200 0.088 0.000 2.187 137 E HA -0.304 4.079 4.350 0.055 0.000 0.199 137 E C 0.050 176.696 176.600 0.077 0.000 1.004 137 E CA 2.367 58.807 56.400 0.067 0.000 0.813 137 E CB 0.061 29.790 29.700 0.049 0.000 0.736 137 E HN -0.300 8.025 8.360 0.080 0.083 0.468 138 D N -3.318 117.148 120.400 0.110 0.000 2.896 138 D HA 0.182 4.879 4.640 0.094 0.000 0.241 138 D C -1.901 174.527 176.300 0.213 0.000 1.188 138 D CA -0.215 53.851 54.000 0.111 0.000 0.879 138 D CB 1.150 41.975 40.800 0.042 0.000 1.553 138 D HN -0.299 8.116 8.370 0.127 0.032 0.515 139 Y N 2.025 122.386 120.300 0.102 0.000 2.264 139 Y HA 0.084 4.727 4.550 0.156 0.000 0.321 139 Y C -1.565 174.449 175.900 0.190 0.000 1.199 139 Y CA 0.533 58.713 58.100 0.133 0.000 1.175 139 Y CB 1.521 40.021 38.460 0.066 0.000 1.213 139 Y HN -0.109 8.305 8.280 0.223 0.000 0.414 140 H N 3.397 122.475 119.070 0.013 0.000 2.931 140 H HA 1.077 5.694 4.556 0.102 0.000 0.331 140 H C -1.225 174.103 175.328 -0.000 0.000 1.273 140 H CA -1.065 55.007 56.048 0.040 0.000 1.171 140 H CB 2.395 32.164 29.762 0.011 0.000 1.898 140 H HN 0.530 8.891 8.280 0.135 0.000 0.562 141 A N 0.000 122.761 122.820 -0.098 0.000 2.254 141 A HA 0.000 4.122 4.320 -0.331 0.000 0.244 141 A CA 0.000 51.940 52.037 -0.161 0.000 0.836 141 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 141 A HN 0.000 8.199 8.150 0.081 0.000 0.486