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 2fuh_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALKRINKELS DLARDPPAQC SAGPVGDDMF HWQATIMGPN DSPYQGGVFF DATA SEQUENCE LTIHFPTDYP FKPPKVAFTT RIYHPNINSN GSICLDILRS QWSPALTISK DATA SEQUENCE VLLSICSLLC DPNPDDPLVP EIARIYKTDR DKYNRISREW TQKYAM 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 2 A HA 0.000 4.414 4.320 0.156 0.000 0.244 2 A C 0.000 177.518 177.584 -0.110 0.000 1.274 2 A CA 0.000 52.122 52.037 0.142 0.000 0.836 2 A CB 0.000 19.157 19.000 0.263 0.000 0.831 3 L N -0.008 121.165 121.223 -0.083 0.000 2.079 3 L HA -0.260 3.926 4.340 -0.257 0.000 0.210 3 L C 1.894 178.708 176.870 -0.094 0.000 1.081 3 L CA 2.790 57.551 54.840 -0.131 0.000 0.752 3 L CB -1.251 40.790 42.059 -0.031 0.000 0.896 3 L HN 0.274 8.521 8.230 0.029 0.000 0.433 4 K N -1.341 119.022 120.400 -0.062 0.000 2.044 4 K HA -0.175 4.119 4.320 -0.044 0.000 0.204 4 K C 1.907 178.464 176.600 -0.072 0.000 1.049 4 K CA 2.283 58.538 56.287 -0.055 0.000 0.945 4 K CB -0.648 31.824 32.500 -0.045 0.000 0.724 4 K HN -0.078 8.133 8.250 -0.043 0.013 0.440 5 R N 0.291 120.741 120.500 -0.084 0.000 2.082 5 R HA -0.252 4.044 4.340 -0.074 0.000 0.234 5 R C 2.680 178.884 176.300 -0.160 0.000 1.136 5 R CA 2.750 58.794 56.100 -0.094 0.000 0.935 5 R CB -0.509 29.758 30.300 -0.055 0.000 0.842 5 R HN -0.263 7.961 8.270 -0.076 0.000 0.430 6 I N -1.244 119.176 120.570 -0.250 0.000 2.248 6 I HA -0.500 3.317 4.170 -0.587 0.000 0.248 6 I C 1.232 177.274 176.117 -0.125 0.000 1.107 6 I CA 4.105 65.179 61.300 -0.377 0.000 1.373 6 I CB -0.430 37.287 38.000 -0.472 0.000 1.055 6 I HN 0.395 8.358 8.210 -0.233 0.107 0.418 7 N N -1.847 116.816 118.700 -0.061 0.000 2.453 7 N HA -0.331 4.460 4.740 0.086 0.000 0.183 7 N C 1.527 177.048 175.510 0.019 0.000 1.041 7 N CA 2.420 55.480 53.050 0.017 0.000 0.900 7 N CB -0.203 38.280 38.487 -0.008 0.000 0.961 7 N HN -0.553 7.674 8.380 -0.100 0.093 0.443 8 K N -0.524 119.859 120.400 -0.029 0.000 2.002 8 K HA -0.292 4.020 4.320 -0.014 0.000 0.209 8 K C 2.045 178.645 176.600 -0.000 0.000 1.048 8 K CA 3.520 59.791 56.287 -0.025 0.000 0.930 8 K CB -0.221 32.245 32.500 -0.055 0.000 0.714 8 K HN 0.104 8.119 8.250 -0.066 0.196 0.438 9 E N -0.940 119.250 120.200 -0.017 0.000 2.150 9 E HA -0.269 4.091 4.350 0.016 0.000 0.193 9 E C 2.520 179.246 176.600 0.211 0.000 0.985 9 E CA 2.550 58.971 56.400 0.035 0.000 0.814 9 E CB -0.380 29.246 29.700 -0.124 0.000 0.752 9 E HN -0.648 7.661 8.360 -0.084 0.000 0.466 10 L N -0.367 121.039 121.223 0.304 0.000 2.079 10 L HA -0.383 4.178 4.340 0.367 0.000 0.210 10 L C 1.722 178.667 176.870 0.126 0.000 1.081 10 L CA 3.029 58.036 54.840 0.279 0.000 0.752 10 L CB -0.141 42.041 42.059 0.205 0.000 0.896 10 L HN -0.714 7.571 8.230 0.250 0.095 0.433 11 S N -0.880 114.871 115.700 0.084 0.000 2.353 11 S HA -0.369 4.123 4.470 0.037 0.000 0.222 11 S C 2.012 176.640 174.600 0.046 0.000 1.035 11 S CA 3.743 61.971 58.200 0.047 0.000 1.025 11 S CB -0.649 62.567 63.200 0.027 0.000 0.902 11 S HN -0.359 7.989 8.310 0.083 0.012 0.440 12 D N 0.295 120.727 120.400 0.054 0.000 2.269 12 D HA -0.142 4.517 4.640 0.032 0.000 0.208 12 D C 2.525 178.864 176.300 0.065 0.000 0.963 12 D CA 2.596 56.624 54.000 0.046 0.000 0.864 12 D CB -0.197 40.624 40.800 0.036 0.000 0.936 12 D HN -0.665 7.739 8.370 0.057 0.000 0.505 13 L N -0.041 121.243 121.223 0.102 0.000 2.068 13 L HA -0.226 4.179 4.340 0.108 0.000 0.204 13 L C 0.613 177.519 176.870 0.059 0.000 1.076 13 L CA 2.141 57.049 54.840 0.112 0.000 0.753 13 L CB 0.205 42.382 42.059 0.196 0.000 0.910 13 L HN -0.141 8.016 8.230 0.122 0.146 0.439 14 A N -1.383 121.463 122.820 0.043 0.000 1.832 14 A HA -0.300 4.023 4.320 0.005 0.000 0.214 14 A C 1.921 179.515 177.584 0.017 0.000 1.200 14 A CA 2.345 54.392 52.037 0.016 0.000 0.610 14 A CB 0.153 19.157 19.000 0.008 0.000 0.842 14 A HN 0.181 8.252 8.150 0.057 0.114 0.444 15 R N -3.303 117.209 120.500 0.020 0.000 2.153 15 R HA -0.299 4.048 4.340 0.011 0.000 0.252 15 R C -0.036 176.274 176.300 0.017 0.000 1.158 15 R CA 2.337 58.446 56.100 0.016 0.000 0.975 15 R CB 0.318 30.628 30.300 0.016 0.000 0.871 15 R HN -0.587 7.697 8.270 0.024 0.000 0.450 16 D N -4.142 116.272 120.400 0.023 0.000 2.362 16 D HA 0.373 5.025 4.640 0.019 0.000 0.232 16 D C -2.318 174.002 176.300 0.033 0.000 1.329 16 D CA -1.432 52.582 54.000 0.023 0.000 0.944 16 D CB 2.665 43.477 40.800 0.020 0.000 1.471 16 D HN -0.661 7.712 8.370 0.030 0.015 0.533 17 P HA 0.267 4.735 4.420 0.063 -0.010 0.277 17 P C -2.349 174.976 177.300 0.043 0.000 1.240 17 P CA -1.855 61.273 63.100 0.046 0.000 0.798 17 P CB -0.438 31.284 31.700 0.037 0.000 0.979 18 P HA -0.053 4.390 4.420 0.038 0.000 0.261 18 P C -0.288 177.033 177.300 0.035 0.000 1.183 18 P CA 0.059 63.185 63.100 0.044 0.000 0.761 18 P CB 0.550 32.283 31.700 0.055 0.000 0.785 19 A N 3.254 126.090 122.820 0.027 0.000 1.930 19 A HA -0.235 4.097 4.320 0.021 0.000 0.215 19 A C 2.247 179.843 177.584 0.021 0.000 1.176 19 A CA 2.253 54.303 52.037 0.022 0.000 0.632 19 A CB 0.059 19.070 19.000 0.018 0.000 0.819 19 A HN 0.211 8.377 8.150 0.026 0.000 0.445 20 Q N -2.418 117.396 119.800 0.024 0.000 2.234 20 Q HA -0.235 4.118 4.340 0.021 0.000 0.206 20 Q C -1.343 174.671 176.000 0.023 0.000 0.980 20 Q CA 1.399 57.216 55.803 0.023 0.000 0.869 20 Q CB 0.073 28.825 28.738 0.024 0.000 0.912 20 Q HN 0.461 8.746 8.270 0.025 0.000 0.436 21 C N -7.279 112.037 119.300 0.026 0.000 3.113 21 C HA 0.269 4.733 4.460 0.007 0.000 0.376 21 C C -1.399 173.611 174.990 0.033 0.000 1.077 21 C CA -2.600 56.431 59.018 0.023 0.000 1.253 21 C CB 2.961 30.720 27.740 0.030 0.000 1.637 21 C HN -1.011 7.098 8.230 0.031 0.140 0.535 22 S N 2.138 117.853 115.700 0.026 0.000 2.586 22 S HA 0.070 4.563 4.470 0.038 0.000 0.274 22 S C -1.060 173.573 174.600 0.055 0.000 1.281 22 S CA -0.641 57.581 58.200 0.037 0.000 1.035 22 S CB 1.615 64.835 63.200 0.032 0.000 0.962 22 S HN 0.054 8.369 8.310 0.008 0.000 0.512 23 A N 1.582 124.433 122.820 0.053 0.000 2.608 23 A HA 0.152 4.562 4.320 0.064 -0.051 0.292 23 A C -2.364 175.196 177.584 -0.040 0.000 1.066 23 A CA -0.243 51.828 52.037 0.058 0.000 0.676 23 A CB 2.902 21.989 19.000 0.146 0.000 1.277 23 A HN -0.030 8.142 8.150 0.038 0.000 0.413 24 G N -2.146 106.557 108.800 -0.162 0.000 2.442 24 G HA2 0.278 3.848 3.960 -0.650 0.000 0.296 24 G HA3 0.278 4.062 3.960 -0.293 0.000 0.296 24 G C -3.583 170.958 174.900 -0.598 0.000 1.564 24 G CA -0.207 44.633 45.100 -0.434 0.000 0.828 24 G HN -0.448 7.787 8.290 -0.092 0.000 0.571 25 P HA 0.220 4.358 4.420 -0.732 -0.158 0.275 25 P C -0.815 176.311 177.300 -0.290 0.000 1.228 25 P CA -1.033 61.620 63.100 -0.745 0.000 0.786 25 P CB 1.013 32.224 31.700 -0.815 0.000 0.927 26 V N 1.926 121.766 119.914 -0.123 0.000 2.498 26 V HA -0.062 4.014 4.120 -0.075 0.000 0.279 26 V C 0.844 176.925 176.094 -0.023 0.000 1.048 26 V CA -0.281 61.987 62.300 -0.052 0.000 0.967 26 V CB -0.453 31.366 31.823 -0.006 0.000 0.988 26 V HN -0.452 7.700 8.190 -0.064 0.000 0.473 27 G N 7.286 116.068 108.800 -0.031 0.000 2.668 27 G HA2 -0.434 3.515 3.960 -0.018 0.000 0.266 27 G HA3 -0.434 3.529 3.960 0.005 0.000 0.266 27 G C -0.955 173.943 174.900 -0.003 0.000 1.328 27 G CA 0.380 45.474 45.100 -0.011 0.000 0.911 27 G HN 0.150 8.413 8.290 -0.044 0.000 0.567 28 D N 0.869 121.280 120.400 0.018 0.000 2.363 28 D HA -0.156 4.488 4.640 0.007 0.000 0.226 28 D C -0.360 175.980 176.300 0.067 0.000 1.020 28 D CA 0.830 54.846 54.000 0.027 0.000 0.892 28 D CB 0.282 41.100 40.800 0.030 0.000 0.900 28 D HN 0.110 8.492 8.370 0.020 0.000 0.531 29 D N 1.057 121.520 120.400 0.104 0.000 2.348 29 D HA 0.017 4.802 4.640 0.242 0.000 0.259 29 D C -0.247 176.187 176.300 0.224 0.000 1.296 29 D CA 0.017 54.143 54.000 0.211 0.000 0.931 29 D CB -0.649 40.295 40.800 0.241 0.000 1.067 29 D HN -0.555 7.778 8.370 0.079 0.085 0.503 30 M N 3.645 123.316 119.600 0.118 0.000 3.011 30 M HA -0.019 4.523 4.480 0.104 0.000 0.292 30 M C -1.688 174.358 176.300 -0.422 0.000 1.440 30 M CA -0.103 55.154 55.300 -0.070 0.000 1.552 30 M CB -2.605 29.865 32.600 -0.217 0.000 1.187 30 M HN 0.076 8.436 8.290 0.117 0.000 0.520 31 F N -2.285 117.869 119.950 0.340 0.000 2.460 31 F HA 0.110 4.769 4.527 0.220 0.000 0.386 31 F C -1.762 174.278 175.800 0.399 0.000 0.812 31 F CA 1.161 59.347 58.000 0.311 0.000 0.961 31 F CB 2.566 41.724 39.000 0.263 0.000 1.034 31 F HN -0.275 8.266 8.300 0.450 0.029 0.620 32 H N -0.444 118.997 119.070 0.618 0.000 2.519 32 H HA 0.328 5.189 4.556 0.509 0.000 0.316 32 H C -1.730 173.901 175.328 0.505 0.000 1.065 32 H CA 0.152 56.499 56.048 0.499 0.000 1.264 32 H CB 0.901 30.851 29.762 0.313 0.000 1.413 32 H HN -0.585 8.142 8.280 0.745 0.000 0.465 33 W N 2.271 123.722 121.300 0.252 0.000 2.719 33 W HA 0.243 5.016 4.660 0.187 0.000 0.352 33 W C -1.945 174.638 176.519 0.107 0.000 1.085 33 W CA -0.752 56.715 57.345 0.203 0.000 1.187 33 W CB 2.904 32.553 29.460 0.315 0.000 1.417 33 W HN 0.032 8.556 8.180 0.572 0.000 0.557 34 Q N -3.535 116.415 119.800 0.251 0.000 2.626 34 Q HA 0.870 5.440 4.340 0.167 -0.130 0.300 34 Q C -2.228 173.878 176.000 0.176 0.000 0.988 34 Q CA -1.609 54.299 55.803 0.176 0.000 0.761 34 Q CB 4.476 33.288 28.738 0.122 0.000 1.494 34 Q HN -0.066 8.306 8.270 0.171 0.000 0.439 35 A N -3.083 119.838 122.820 0.168 0.000 2.557 35 A HA 0.918 5.468 4.320 0.125 -0.154 0.292 35 A C -2.266 175.365 177.584 0.079 0.000 1.139 35 A CA -0.403 51.713 52.037 0.133 0.000 0.665 35 A CB 3.799 22.876 19.000 0.129 0.000 1.285 35 A HN 0.051 8.306 8.150 0.175 0.000 0.433 36 T N -0.721 113.811 114.554 -0.037 0.000 2.894 36 T HA 0.885 5.132 4.350 -0.459 -0.172 0.309 36 T C -1.331 173.269 174.700 -0.167 0.000 1.208 36 T CA -1.931 59.986 62.100 -0.305 0.000 1.016 36 T CB 2.098 70.666 68.868 -0.501 0.000 1.192 36 T HN -0.125 8.119 8.240 0.006 0.000 0.491 37 I N 3.791 124.259 120.570 -0.170 0.000 2.656 37 I HA 0.249 4.414 4.170 -0.009 0.000 0.292 37 I C -2.364 173.766 176.117 0.022 0.000 1.144 37 I CA -0.864 60.440 61.300 0.006 0.000 1.038 37 I CB 4.195 42.274 38.000 0.132 0.000 1.244 37 I HN 0.407 8.428 8.210 -0.316 0.000 0.420 38 M N 5.250 124.862 119.600 0.020 0.000 2.472 38 M HA 0.458 4.884 4.480 -0.090 0.000 0.331 38 M C -0.619 175.737 176.300 0.095 0.000 1.170 38 M CA -1.591 53.707 55.300 -0.002 0.000 1.009 38 M CB 3.994 36.579 32.600 -0.026 0.000 1.672 38 M HN 0.628 8.931 8.290 0.022 0.000 0.453 39 G N 2.129 110.992 108.800 0.105 0.000 2.151 39 G HA2 -0.072 4.063 3.960 0.292 0.000 0.269 39 G HA3 -0.072 3.996 3.960 0.180 0.000 0.269 39 G C -1.110 173.863 174.900 0.121 0.000 1.069 39 G CA -0.803 44.408 45.100 0.185 0.000 1.080 39 G HN 0.011 8.310 8.290 0.015 0.000 0.405 40 P HA -0.161 4.295 4.420 0.060 0.000 0.225 40 P C -0.992 176.350 177.300 0.070 0.000 1.141 40 P CA 0.615 63.760 63.100 0.075 0.000 0.774 40 P CB 0.342 32.080 31.700 0.064 0.000 0.760 41 N N -6.887 111.866 118.700 0.087 0.000 2.814 41 N HA -0.197 4.684 4.740 0.082 -0.093 0.247 41 N C -1.952 173.602 175.510 0.073 0.000 1.089 41 N CA 0.937 54.032 53.050 0.075 0.000 0.682 41 N CB -1.370 37.150 38.487 0.054 0.000 0.970 41 N HN 0.227 8.544 8.380 0.111 0.129 0.554 42 D N -3.693 116.761 120.400 0.090 0.000 1.903 42 D HA -0.021 4.662 4.640 0.072 0.000 0.387 42 D C -0.456 175.907 176.300 0.106 0.000 1.124 42 D CA 0.467 54.517 54.000 0.084 0.000 1.078 42 D CB 0.800 41.642 40.800 0.071 0.000 1.882 42 D HN -0.286 8.150 8.370 0.111 0.000 0.529 43 S N 0.061 115.842 115.700 0.135 0.000 2.632 43 S HA 0.225 4.792 4.470 0.161 0.000 0.267 43 S C -1.042 173.677 174.600 0.199 0.000 1.276 43 S CA -1.277 57.028 58.200 0.175 0.000 0.998 43 S CB 0.511 63.827 63.200 0.193 0.000 0.953 43 S HN -0.105 8.284 8.310 0.132 0.000 0.547 44 P HA -0.024 4.430 4.420 0.057 0.000 0.252 44 P C -2.084 175.179 177.300 -0.062 0.000 1.694 44 P CA 0.724 63.864 63.100 0.067 0.000 1.163 44 P CB -1.662 30.072 31.700 0.057 0.000 1.934 45 Y N -1.777 118.632 120.300 0.180 0.000 3.279 45 Y HA 0.007 4.684 4.550 0.212 0.000 0.315 45 Y C -1.532 174.458 175.900 0.149 0.000 0.995 45 Y CA -0.250 57.984 58.100 0.225 0.000 1.288 45 Y CB 1.171 39.867 38.460 0.394 0.000 1.340 45 Y HN 0.184 8.556 8.280 0.206 0.032 0.584 46 Q N 1.706 121.636 119.800 0.218 0.000 2.283 46 Q HA -0.289 4.137 4.340 0.143 0.000 0.301 46 Q C 1.145 177.203 176.000 0.096 0.000 1.063 46 Q CA 2.216 58.101 55.803 0.138 0.000 0.952 46 Q CB -0.045 28.749 28.738 0.093 0.000 1.166 46 Q HN -0.387 7.989 8.270 0.176 0.000 0.381 47 G N 3.175 112.008 108.800 0.054 0.000 2.179 47 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.260 47 G HA3 -0.392 3.581 3.960 0.022 0.000 0.260 47 G C -0.324 174.554 174.900 -0.037 0.000 0.977 47 G CA -0.291 44.816 45.100 0.012 0.000 0.641 47 G HN 0.743 9.066 8.290 0.056 0.000 0.533 48 G N 0.838 109.604 108.800 -0.057 0.000 2.350 48 G HA2 0.259 4.110 3.960 -0.182 0.000 0.306 48 G HA3 0.259 4.163 3.960 -0.179 -0.051 0.306 48 G C -0.824 173.623 174.900 -0.754 0.000 1.094 48 G CA -1.151 43.782 45.100 -0.277 0.000 0.953 48 G HN -0.057 8.083 8.290 0.038 0.172 0.420 49 V N 2.653 122.217 119.914 -0.584 0.000 2.498 49 V HA 0.410 4.341 4.120 -0.547 -0.139 0.279 49 V C -1.692 173.924 176.094 -0.797 0.000 1.048 49 V CA -2.171 59.776 62.300 -0.588 0.000 0.967 49 V CB -0.059 31.612 31.823 -0.252 0.000 0.988 49 V HN -0.512 7.470 8.190 -0.347 0.000 0.473 50 F N 5.471 125.234 119.950 -0.312 0.000 2.492 50 F HA 0.291 4.703 4.527 -0.192 0.000 0.327 50 F C -0.932 174.454 175.800 -0.690 0.000 1.079 50 F CA -1.795 56.009 58.000 -0.327 0.000 0.967 50 F CB 3.111 42.049 39.000 -0.102 0.000 1.169 50 F HN 0.448 8.469 8.300 -0.466 0.000 0.472 51 F N 0.270 120.096 119.950 -0.206 0.000 2.556 51 F HA 0.491 5.097 4.527 -0.124 -0.153 0.314 51 F C -0.904 174.628 175.800 -0.447 0.000 1.106 51 F CA -1.130 56.731 58.000 -0.231 0.000 0.911 51 F CB 4.239 43.149 39.000 -0.149 0.000 1.190 51 F HN -0.227 7.970 8.300 -0.172 0.000 0.448 52 L N -0.302 120.877 121.223 -0.073 0.000 2.436 52 L HA 0.685 4.925 4.340 -0.167 0.000 0.268 52 L C -1.494 175.403 176.870 0.045 0.000 0.974 52 L CA -0.653 54.140 54.840 -0.078 0.000 0.826 52 L CB 2.872 44.958 42.059 0.046 0.000 1.291 52 L HN 0.109 8.377 8.230 0.063 0.000 0.406 53 T N 3.605 118.174 114.554 0.024 0.000 2.927 53 T HA 0.424 4.794 4.350 0.033 0.000 0.281 53 T C -0.688 173.926 174.700 -0.144 0.000 0.998 53 T CA 0.350 62.438 62.100 -0.020 0.000 1.019 53 T CB 1.423 70.283 68.868 -0.014 0.000 1.061 53 T HN -0.112 8.141 8.240 0.021 0.000 0.518 54 I N -0.846 119.565 120.570 -0.266 0.000 3.002 54 I HA 0.372 4.353 4.170 -0.315 0.000 0.310 54 I C -1.148 174.530 176.117 -0.732 0.000 1.087 54 I CA -1.602 59.483 61.300 -0.357 0.000 1.017 54 I CB 4.352 42.295 38.000 -0.095 0.000 1.226 54 I HN 0.164 8.281 8.210 -0.156 0.000 0.443 55 H N 0.290 119.276 119.070 -0.138 0.000 3.240 55 H HA 0.342 4.778 4.556 -0.200 0.000 0.326 55 H C -1.517 173.690 175.328 -0.202 0.000 1.015 55 H CA -1.084 54.869 56.048 -0.158 0.000 1.504 55 H CB 0.874 30.576 29.762 -0.101 0.000 1.754 55 H HN 0.026 8.113 8.280 -0.321 0.000 0.505 56 F N 5.002 124.993 119.950 0.070 0.000 2.399 56 F HA 0.167 4.739 4.527 0.076 0.000 0.342 56 F C -0.915 174.958 175.800 0.122 0.000 1.106 56 F CA -1.142 56.918 58.000 0.101 0.000 1.196 56 F CB 0.484 39.554 39.000 0.118 0.000 1.163 56 F HN -0.340 8.151 8.300 0.319 0.000 0.547 57 P HA 0.337 4.802 4.420 0.074 0.000 0.274 57 P C -0.510 176.870 177.300 0.134 0.000 1.237 57 P CA -0.799 62.383 63.100 0.137 0.000 0.793 57 P CB 1.518 33.272 31.700 0.090 0.000 0.977 58 T N -5.629 108.927 114.554 0.002 0.000 3.160 58 T HA -0.123 4.250 4.350 0.038 0.000 0.257 58 T C -0.102 174.408 174.700 -0.317 0.000 1.147 58 T CA 1.079 63.133 62.100 -0.076 0.000 1.064 58 T CB 0.181 68.981 68.868 -0.114 0.000 0.949 58 T HN 0.060 8.286 8.240 -0.022 0.000 0.526 59 D N -1.143 119.064 120.400 -0.322 0.000 2.463 59 D HA 0.124 4.161 4.640 -1.005 0.000 0.224 59 D C -1.309 174.665 176.300 -0.544 0.000 1.174 59 D CA -0.180 53.463 54.000 -0.593 0.000 0.829 59 D CB -0.423 40.265 40.800 -0.186 0.000 0.993 59 D HN -0.388 7.818 8.370 -0.124 0.089 0.497 60 Y N -5.094 115.333 120.300 0.211 0.000 2.521 60 Y HA -0.351 4.345 4.550 0.243 0.000 0.021 60 Y C -1.580 174.577 175.900 0.428 0.000 1.717 60 Y CA -0.829 57.440 58.100 0.281 0.000 1.409 60 Y CB -2.813 35.774 38.460 0.212 0.000 2.055 60 Y HN -0.831 7.195 8.280 -0.287 0.081 0.256 61 P HA -0.342 4.465 4.420 0.644 0.000 0.219 61 P C 0.649 178.340 177.300 0.651 0.000 1.147 61 P CA 2.499 65.971 63.100 0.620 0.000 0.821 61 P CB 0.138 32.120 31.700 0.469 0.000 0.771 62 F N -3.484 116.699 119.950 0.388 0.000 2.323 62 F HA -0.262 4.472 4.527 0.345 0.000 0.301 62 F C 0.644 176.614 175.800 0.284 0.000 1.060 62 F CA 2.065 60.265 58.000 0.333 0.000 1.398 62 F CB -0.296 38.863 39.000 0.264 0.000 1.075 62 F HN -0.070 8.816 8.300 1.096 0.072 0.540 63 K N -1.971 118.654 120.400 0.375 0.000 2.182 63 K HA 0.349 4.730 4.320 0.101 0.000 0.262 63 K C -2.512 174.032 176.600 -0.094 0.000 0.957 63 K CA -3.259 53.103 56.287 0.126 0.000 0.842 63 K CB 1.563 34.117 32.500 0.090 0.000 1.099 63 K HN -0.371 8.059 8.250 0.436 0.082 0.438 64 P HA -0.000 3.689 4.420 -1.218 0.000 0.258 64 P C -2.177 174.855 177.300 -0.446 0.000 1.187 64 P CA -0.883 61.837 63.100 -0.634 0.000 0.767 64 P CB -0.408 31.029 31.700 -0.439 0.000 0.770 65 P HA 0.012 4.297 4.420 -0.224 0.000 0.278 65 P C -1.099 176.038 177.300 -0.270 0.000 1.238 65 P CA -0.791 62.100 63.100 -0.347 0.000 0.794 65 P CB 1.592 33.024 31.700 -0.446 0.000 0.955 66 K N 2.250 122.571 120.400 -0.131 0.000 2.205 66 K HA 0.203 4.473 4.320 -0.083 0.000 0.279 66 K C -1.306 175.299 176.600 0.008 0.000 1.027 66 K CA -0.177 56.085 56.287 -0.040 0.000 0.932 66 K CB 1.104 33.624 32.500 0.032 0.000 1.032 66 K HN -0.086 8.111 8.250 -0.089 0.000 0.466 67 V N 1.740 121.660 119.914 0.010 0.000 2.841 67 V HA 0.392 4.526 4.120 0.022 0.000 0.310 67 V C -1.464 174.685 176.094 0.091 0.000 1.090 67 V CA -1.341 60.978 62.300 0.033 0.000 0.930 67 V CB 3.933 35.755 31.823 -0.000 0.000 1.014 67 V HN 0.186 8.371 8.190 -0.009 0.000 0.425 68 A N 4.240 127.142 122.820 0.138 0.000 2.564 68 A HA 0.546 5.166 4.320 0.161 -0.203 0.288 68 A C -1.978 175.772 177.584 0.276 0.000 1.164 68 A CA -1.966 50.177 52.037 0.178 0.000 0.712 68 A CB 3.887 22.981 19.000 0.156 0.000 1.303 68 A HN -0.179 8.041 8.150 0.116 0.000 0.418 69 F N -0.448 119.522 119.950 0.034 0.000 2.430 69 F HA 0.277 4.836 4.527 0.054 0.000 0.362 69 F C 0.093 175.917 175.800 0.040 0.000 1.103 69 F CA -0.774 57.249 58.000 0.039 0.000 1.045 69 F CB 1.702 40.710 39.000 0.014 0.000 1.276 69 F HN 0.454 8.928 8.300 0.291 0.000 0.444 70 T N 4.948 119.449 114.554 -0.088 0.000 2.915 70 T HA -0.169 4.163 4.350 -0.031 0.000 0.269 70 T C 0.691 175.331 174.700 -0.101 0.000 1.071 70 T CA 1.830 63.888 62.100 -0.070 0.000 1.132 70 T CB 0.306 69.134 68.868 -0.067 0.000 0.878 70 T HN 0.049 8.175 8.240 -0.190 0.000 0.479 71 T N 2.730 117.218 114.554 -0.110 0.000 2.889 71 T HA -0.001 4.312 4.350 -0.061 0.000 0.291 71 T C -0.778 174.029 174.700 0.179 0.000 0.995 71 T CA 0.438 62.555 62.100 0.028 0.000 1.092 71 T CB 0.922 69.889 68.868 0.165 0.000 0.954 71 T HN -0.576 7.443 8.240 -0.320 0.029 0.506 72 R N 4.474 125.009 120.500 0.058 0.000 2.429 72 R HA 0.061 4.513 4.340 0.187 0.000 0.302 72 R C -1.440 175.205 176.300 0.575 0.000 1.268 72 R CA -0.587 55.599 56.100 0.143 0.000 1.090 72 R CB -1.035 29.063 30.300 -0.336 0.000 1.102 72 R HN 0.391 8.609 8.270 -0.087 0.000 0.522 73 I N 3.235 124.152 120.570 0.578 0.000 2.321 73 I HA 0.085 4.580 4.170 0.542 0.000 0.291 73 I C -0.841 175.571 176.117 0.493 0.000 0.998 73 I CA -1.469 60.101 61.300 0.450 0.000 1.227 73 I CB 1.757 39.745 38.000 -0.019 0.000 1.368 73 I HN -0.154 8.350 8.210 0.489 0.000 0.466 74 Y N 11.974 132.480 120.300 0.342 0.000 2.994 74 Y HA 0.058 4.496 4.550 -0.186 0.000 0.393 74 Y C -1.720 174.224 175.900 0.073 0.000 1.118 74 Y CA -1.487 56.541 58.100 -0.121 0.000 1.906 74 Y CB -0.873 37.132 38.460 -0.758 0.000 1.925 74 Y HN 0.364 9.127 8.280 0.805 0.000 0.446 75 H N 3.327 122.344 119.070 -0.087 0.000 2.473 75 H HA 0.574 5.177 4.556 0.079 0.000 0.327 75 H C -1.400 173.790 175.328 -0.230 0.000 1.105 75 H CA -3.007 52.982 56.048 -0.098 0.000 1.280 75 H CB 1.920 31.572 29.762 -0.185 0.000 1.450 75 H HN -0.503 7.737 8.280 0.081 0.088 0.492 76 P HA -0.034 4.155 4.420 -0.384 0.000 0.238 76 P C -1.999 175.069 177.300 -0.386 0.000 1.729 76 P CA 0.792 63.592 63.100 -0.500 0.000 1.055 76 P CB -1.415 29.969 31.700 -0.527 0.000 1.980 77 N N -1.552 117.003 118.700 -0.242 0.000 1.844 77 N HA 0.080 4.739 4.740 -0.136 0.000 0.232 77 N C -2.153 173.282 175.510 -0.124 0.000 1.452 77 N CA 1.110 54.076 53.050 -0.139 0.000 0.701 77 N CB 3.281 41.737 38.487 -0.053 0.000 1.038 77 N HN 0.418 8.603 8.380 -0.231 0.056 0.573 78 I N -1.031 119.456 120.570 -0.140 0.000 2.499 78 I HA 0.387 4.723 4.170 -0.123 -0.240 0.288 78 I C -1.045 175.024 176.117 -0.080 0.000 1.048 78 I CA -1.140 60.079 61.300 -0.135 0.000 1.062 78 I CB 2.519 40.382 38.000 -0.229 0.000 1.238 78 I HN -0.474 7.643 8.210 -0.156 0.000 0.426 79 N N 6.145 124.821 118.700 -0.041 0.000 2.285 79 N HA -0.094 4.639 4.740 -0.013 0.000 0.278 79 N C 0.744 176.295 175.510 0.067 0.000 1.289 79 N CA 0.486 53.537 53.050 0.003 0.000 0.934 79 N CB 1.558 40.049 38.487 0.006 0.000 1.048 79 N HN -0.390 7.962 8.380 -0.046 0.000 0.499 80 S N -1.580 114.176 115.700 0.093 0.000 2.406 80 S HA -0.213 4.377 4.470 0.199 0.000 0.224 80 S C 1.032 175.692 174.600 0.101 0.000 1.030 80 S CA 2.910 61.191 58.200 0.136 0.000 0.958 80 S CB -0.114 63.167 63.200 0.135 0.000 0.811 80 S HN 0.422 8.775 8.310 0.072 0.000 0.489 81 N N -1.271 117.472 118.700 0.072 0.000 2.571 81 N HA -0.062 4.714 4.740 0.059 0.000 0.189 81 N C 0.793 176.353 175.510 0.083 0.000 1.154 81 N CA -0.009 53.078 53.050 0.062 0.000 0.907 81 N CB -1.140 37.372 38.487 0.042 0.000 0.977 81 N HN -0.103 8.314 8.380 0.061 0.000 0.449 82 G N -1.906 106.953 108.800 0.098 0.000 2.171 82 G HA2 -0.360 3.681 3.960 0.134 0.000 0.238 82 G HA3 -0.360 3.817 3.960 0.209 -0.091 0.238 82 G C -0.336 174.603 174.900 0.064 0.000 1.039 82 G CA 0.071 45.252 45.100 0.135 0.000 0.759 82 G HN -0.631 7.505 8.290 0.090 0.208 0.501 83 S N 1.500 117.211 115.700 0.017 0.000 2.437 83 S HA 0.001 4.471 4.470 -0.000 0.000 0.304 83 S C -0.532 174.035 174.600 -0.056 0.000 1.167 83 S CA 1.170 59.362 58.200 -0.013 0.000 1.106 83 S CB 0.174 63.364 63.200 -0.017 0.000 1.099 83 S HN -0.458 8.009 8.310 0.021 -0.144 0.524 84 I N 4.779 125.313 120.570 -0.060 0.000 2.342 84 I HA 0.080 4.162 4.170 -0.146 0.000 0.291 84 I C 0.581 176.653 176.117 -0.075 0.000 1.010 84 I CA -0.860 60.378 61.300 -0.102 0.000 1.308 84 I CB 0.655 38.593 38.000 -0.102 0.000 1.400 84 I HN -0.295 7.899 8.210 -0.027 0.000 0.488 85 C N 7.961 127.215 119.300 -0.078 0.000 2.442 85 C HA 0.125 4.553 4.460 -0.054 0.000 0.362 85 C C -0.923 174.040 174.990 -0.045 0.000 1.242 85 C CA -1.027 57.956 59.018 -0.058 0.000 1.741 85 C CB -0.633 27.073 27.740 -0.056 0.000 2.378 85 C HN 0.327 8.500 8.230 -0.095 0.000 0.549 86 L N 7.606 128.809 121.223 -0.033 0.000 2.406 86 L HA 0.152 4.488 4.340 -0.006 0.000 0.270 86 L C 0.067 176.942 176.870 0.008 0.000 0.982 86 L CA -0.495 54.340 54.840 -0.007 0.000 0.843 86 L CB 2.830 44.892 42.059 0.006 0.000 1.225 86 L HN 0.133 8.338 8.230 -0.041 0.000 0.412 87 D N 4.627 125.037 120.400 0.017 0.000 2.265 87 D HA -0.251 4.397 4.640 0.014 0.000 0.208 87 D C 1.197 177.540 176.300 0.071 0.000 0.977 87 D CA 2.891 56.908 54.000 0.027 0.000 0.871 87 D CB 0.251 41.063 40.800 0.020 0.000 0.925 87 D HN 0.514 8.890 8.370 0.010 0.000 0.485 88 I N -3.515 117.121 120.570 0.110 0.000 2.151 88 I HA -0.406 3.988 4.170 0.173 -0.121 0.243 88 I C 1.828 178.174 176.117 0.382 0.000 1.080 88 I CA 1.818 63.254 61.300 0.227 0.000 1.339 88 I CB -1.312 36.849 38.000 0.269 0.000 1.039 88 I HN -0.145 8.076 8.210 0.084 0.039 0.409 89 L N -4.951 116.380 121.223 0.180 0.000 2.081 89 L HA -0.322 3.772 4.340 -0.410 0.000 0.212 89 L C 0.947 177.803 176.870 -0.024 0.000 1.080 89 L CA 2.050 56.824 54.840 -0.110 0.000 0.754 89 L CB -0.399 41.511 42.059 -0.248 0.000 0.893 89 L HN -0.633 7.660 8.230 0.104 0.000 0.433 90 R N -2.319 118.201 120.500 0.033 0.000 3.038 90 R HA -0.107 4.231 4.340 -0.004 0.000 0.263 90 R C 1.067 177.425 176.300 0.097 0.000 1.208 90 R CA 0.379 56.499 56.100 0.034 0.000 1.116 90 R CB 0.375 30.688 30.300 0.021 0.000 1.045 90 R HN -0.716 7.465 8.270 0.037 0.111 0.549 91 S N -1.641 114.099 115.700 0.066 0.000 2.434 91 S HA -0.340 4.178 4.470 0.080 0.000 0.243 91 S C 0.497 175.152 174.600 0.091 0.000 1.045 91 S CA 2.811 61.054 58.200 0.073 0.000 1.019 91 S CB -0.279 62.945 63.200 0.041 0.000 0.811 91 S HN 0.268 8.603 8.310 0.040 0.000 0.485 92 Q N -2.123 117.735 119.800 0.097 0.000 2.307 92 Q HA 0.013 4.376 4.340 0.039 0.000 0.216 92 Q C -0.749 175.335 176.000 0.140 0.000 0.931 92 Q CA -0.275 55.577 55.803 0.082 0.000 0.953 92 Q CB -0.769 28.007 28.738 0.063 0.000 1.006 92 Q HN -0.339 7.928 8.270 0.089 0.056 0.472 93 W N 0.729 121.997 121.300 -0.053 0.000 2.282 93 W HA 0.092 4.734 4.660 -0.067 -0.023 0.322 93 W C -1.765 174.693 176.519 -0.101 0.000 1.011 93 W CA -0.984 56.319 57.345 -0.070 0.000 1.392 93 W CB 0.853 30.276 29.460 -0.062 0.000 1.215 93 W HN -0.562 7.614 8.180 0.243 0.150 0.394 94 S N 7.064 122.425 115.700 -0.565 0.000 2.465 94 S HA 0.317 4.591 4.470 -0.326 0.000 0.279 94 S C -1.429 172.740 174.600 -0.718 0.000 1.201 94 S CA -1.809 56.094 58.200 -0.495 0.000 1.053 94 S CB 0.500 63.479 63.200 -0.368 0.000 0.953 94 S HN -0.033 7.902 8.310 -0.626 0.000 0.488 95 P HA -0.196 3.754 4.420 -0.784 0.000 0.225 95 P C -1.628 175.337 177.300 -0.558 0.000 1.141 95 P CA 1.583 64.160 63.100 -0.873 0.000 0.774 95 P CB 0.138 30.886 31.700 -1.587 0.000 0.760 96 A N -4.054 118.500 122.820 -0.444 0.000 3.409 96 A HA 0.238 4.411 4.320 -0.245 0.000 0.282 96 A C -1.456 175.948 177.584 -0.300 0.000 1.064 96 A CA -0.421 51.442 52.037 -0.289 0.000 0.889 96 A CB -0.116 18.775 19.000 -0.182 0.000 1.251 96 A HN -0.552 7.198 8.150 -0.469 0.119 0.538 97 L N -2.724 118.256 121.223 -0.406 0.000 2.344 97 L HA 0.542 4.718 4.340 -0.274 0.000 0.272 97 L C -0.297 176.424 176.870 -0.248 0.000 1.035 97 L CA -1.096 53.529 54.840 -0.359 0.000 0.807 97 L CB 1.283 43.023 42.059 -0.532 0.000 1.237 97 L HN -0.668 7.256 8.230 -0.509 0.000 0.442 98 T N 2.840 117.295 114.554 -0.164 0.000 2.987 98 T HA 0.051 4.345 4.350 -0.095 0.000 0.288 98 T C 0.933 175.592 174.700 -0.069 0.000 0.981 98 T CA 0.569 62.611 62.100 -0.097 0.000 1.031 98 T CB -0.749 68.085 68.868 -0.058 0.000 0.976 98 T HN 0.170 8.316 8.240 -0.157 0.000 0.612 99 I N 7.177 127.711 120.570 -0.060 0.000 2.450 99 I HA -0.580 3.587 4.170 -0.005 0.000 0.260 99 I C -0.201 175.944 176.117 0.046 0.000 1.145 99 I CA 3.254 64.556 61.300 0.004 0.000 1.413 99 I CB 0.094 38.115 38.000 0.035 0.000 1.090 99 I HN -0.231 8.201 8.210 -0.089 -0.275 0.445 100 S N -0.082 115.645 115.700 0.045 0.000 2.387 100 S HA -0.422 4.102 4.470 0.090 0.000 0.230 100 S C 1.718 176.341 174.600 0.037 0.000 1.035 100 S CA 3.154 61.389 58.200 0.059 0.000 1.014 100 S CB -0.896 62.333 63.200 0.048 0.000 0.836 100 S HN 0.187 8.447 8.310 0.028 0.066 0.466 101 K N 0.577 120.984 120.400 0.012 0.000 2.103 101 K HA -0.190 4.135 4.320 0.009 0.000 0.204 101 K C 2.268 178.879 176.600 0.019 0.000 1.052 101 K CA 2.876 59.166 56.287 0.005 0.000 0.945 101 K CB -0.416 32.073 32.500 -0.019 0.000 0.722 101 K HN 0.377 8.502 8.250 -0.004 0.123 0.443 102 V N 1.216 121.148 119.914 0.030 0.000 2.255 102 V HA -0.357 3.793 4.120 0.051 0.000 0.247 102 V C 2.470 178.596 176.094 0.053 0.000 1.051 102 V CA 3.580 65.913 62.300 0.054 0.000 1.018 102 V CB -0.760 31.116 31.823 0.087 0.000 0.641 102 V HN -0.896 7.208 8.190 0.020 0.099 0.445 103 L N -1.447 119.814 121.223 0.064 0.000 2.013 103 L HA -0.385 3.999 4.340 0.073 0.000 0.212 103 L C 2.612 179.507 176.870 0.042 0.000 1.073 103 L CA 3.493 58.373 54.840 0.066 0.000 0.753 103 L CB -0.960 41.148 42.059 0.082 0.000 0.890 103 L HN -0.590 7.683 8.230 0.072 0.000 0.432 104 L N -2.066 119.178 121.223 0.034 0.000 2.083 104 L HA -0.417 3.936 4.340 0.021 0.000 0.209 104 L C 2.214 179.090 176.870 0.010 0.000 1.083 104 L CA 3.443 58.296 54.840 0.021 0.000 0.752 104 L CB -0.776 41.294 42.059 0.018 0.000 0.899 104 L HN -0.559 7.694 8.230 0.038 0.000 0.433 105 S N 0.188 115.895 115.700 0.011 0.000 2.374 105 S HA -0.327 4.143 4.470 -0.001 0.000 0.227 105 S C 2.502 177.093 174.600 -0.015 0.000 1.037 105 S CA 3.946 62.147 58.200 0.002 0.000 1.024 105 S CB -0.348 62.858 63.200 0.011 0.000 0.861 105 S HN -0.219 8.000 8.310 0.019 0.102 0.456 106 I N 1.090 121.651 120.570 -0.015 0.000 2.439 106 I HA -0.450 3.673 4.170 -0.078 0.000 0.251 106 I C 1.443 177.519 176.117 -0.068 0.000 1.139 106 I CA 3.841 65.110 61.300 -0.051 0.000 1.438 106 I CB -0.244 37.740 38.000 -0.027 0.000 1.085 106 I HN -0.699 7.415 8.210 0.005 0.098 0.427 107 C N 0.320 119.603 119.300 -0.029 0.000 2.453 107 C HA -0.443 3.997 4.460 -0.034 0.000 0.277 107 C C 2.046 177.016 174.990 -0.033 0.000 1.262 107 C CA 4.296 63.299 59.018 -0.024 0.000 1.718 107 C CB -0.502 27.241 27.740 0.005 0.000 2.031 107 C HN -0.365 7.744 8.230 -0.008 0.116 0.480 108 S N 0.465 116.151 115.700 -0.023 0.000 2.453 108 S HA -0.310 4.154 4.470 -0.009 0.000 0.231 108 S C 1.258 175.841 174.600 -0.028 0.000 1.005 108 S CA 2.640 60.830 58.200 -0.017 0.000 0.949 108 S CB -0.268 62.928 63.200 -0.007 0.000 0.774 108 S HN 0.110 8.411 8.310 -0.016 0.000 0.510 109 L N 1.643 122.835 121.223 -0.051 0.000 2.012 109 L HA -0.301 4.025 4.340 -0.024 0.000 0.210 109 L C 1.141 177.968 176.870 -0.071 0.000 1.073 109 L CA 2.933 57.739 54.840 -0.056 0.000 0.748 109 L CB -0.004 42.001 42.059 -0.090 0.000 0.891 109 L HN -0.699 7.359 8.230 -0.055 0.138 0.431 110 L N -3.920 117.198 121.223 -0.175 0.000 2.109 110 L HA -0.188 3.911 4.340 -0.400 0.000 0.207 110 L C 1.965 178.797 176.870 -0.063 0.000 1.086 110 L CA 2.770 57.456 54.840 -0.257 0.000 0.760 110 L CB -0.321 41.531 42.059 -0.345 0.000 0.910 110 L HN -0.692 7.433 8.230 -0.176 0.000 0.437 111 C N -2.103 117.179 119.300 -0.030 0.000 2.546 111 C HA -0.097 4.380 4.460 0.029 0.000 0.275 111 C C -0.513 174.491 174.990 0.022 0.000 1.393 111 C CA 1.531 60.556 59.018 0.012 0.000 1.703 111 C CB 0.268 28.015 27.740 0.013 0.000 1.710 111 C HN -0.577 7.553 8.230 -0.047 0.071 0.581 112 D N -0.865 119.547 120.400 0.021 0.000 3.443 112 D HA 0.206 4.868 4.640 0.037 0.000 0.243 112 D C -2.436 173.884 176.300 0.033 0.000 1.446 112 D CA -1.374 52.643 54.000 0.028 0.000 0.880 112 D CB 1.170 41.979 40.800 0.016 0.000 1.470 112 D HN -0.611 7.550 8.370 0.010 0.216 0.658 113 P HA 0.226 4.737 4.420 0.063 -0.054 0.276 113 P C -0.970 176.339 177.300 0.015 0.000 1.252 113 P CA -0.251 62.881 63.100 0.055 0.000 0.802 113 P CB 1.003 32.745 31.700 0.071 0.000 1.035 114 N N -0.930 117.762 118.700 -0.014 0.000 2.716 114 N HA 0.297 5.039 4.740 0.003 0.000 0.245 114 N C -2.267 173.223 175.510 -0.034 0.000 1.495 114 N CA -1.463 51.579 53.050 -0.013 0.000 0.759 114 N CB 0.605 39.086 38.487 -0.011 0.000 1.261 114 N HN 0.037 8.399 8.380 -0.030 0.000 0.515 115 P HA -0.024 4.341 4.420 -0.092 0.000 0.255 115 P C -1.657 175.622 177.300 -0.035 0.000 1.173 115 P CA 0.341 63.413 63.100 -0.046 0.000 0.780 115 P CB 0.110 31.823 31.700 0.021 0.000 0.758 116 D N 4.028 124.401 120.400 -0.045 0.000 2.736 116 D HA 0.078 4.700 4.640 -0.030 0.000 0.146 116 D C -1.325 174.952 176.300 -0.038 0.000 1.409 116 D CA 0.867 54.845 54.000 -0.036 0.000 1.559 116 D CB 2.143 42.925 40.800 -0.031 0.000 1.683 116 D HN 0.353 8.687 8.370 -0.060 0.000 0.196 117 D N -0.211 120.166 120.400 -0.039 0.000 2.938 117 D HA 0.472 5.090 4.640 -0.037 0.000 0.369 117 D C -1.639 174.635 176.300 -0.044 0.000 1.301 117 D CA -1.933 52.045 54.000 -0.037 0.000 0.805 117 D CB 0.672 41.455 40.800 -0.028 0.000 1.161 117 D HN 0.203 8.550 8.370 -0.039 0.000 0.474 118 P HA 0.064 4.449 4.420 -0.057 0.000 0.293 118 P C -0.027 177.237 177.300 -0.059 0.000 1.298 118 P CA -0.710 62.350 63.100 -0.065 0.000 0.757 118 P CB 1.056 32.701 31.700 -0.092 0.000 1.262 119 L N -2.090 119.096 121.223 -0.062 0.000 2.682 119 L HA 0.044 4.359 4.340 -0.041 0.000 0.240 119 L C -0.816 176.020 176.870 -0.056 0.000 1.178 119 L CA 0.166 54.975 54.840 -0.051 0.000 0.970 119 L CB -1.077 40.955 42.059 -0.046 0.000 1.179 119 L HN 0.355 8.544 8.230 -0.068 0.000 0.435 120 V N -10.276 109.594 119.914 -0.074 0.000 2.850 120 V HA 0.586 4.874 4.120 -0.063 -0.206 0.284 120 V C -1.679 174.364 176.094 -0.085 0.000 0.940 120 V CA -3.969 58.278 62.300 -0.087 0.000 1.131 120 V CB 0.685 32.424 31.823 -0.141 0.000 1.024 120 V HN -0.746 7.257 8.190 -0.078 0.141 0.513 121 P HA -0.075 4.315 4.420 -0.049 0.000 0.222 121 P C 0.878 178.160 177.300 -0.030 0.000 1.147 121 P CA 1.925 65.000 63.100 -0.041 0.000 0.790 121 P CB 0.212 31.896 31.700 -0.027 0.000 0.780 122 E N -1.791 118.394 120.200 -0.025 0.000 2.072 122 E HA -0.192 4.166 4.350 0.013 0.000 0.190 122 E C 2.117 178.719 176.600 0.002 0.000 0.982 122 E CA 2.744 59.145 56.400 0.002 0.000 0.803 122 E CB -1.170 28.544 29.700 0.024 0.000 0.755 122 E HN 0.736 9.033 8.360 -0.031 0.045 0.453 123 I N 0.331 120.859 120.570 -0.070 0.000 2.617 123 I HA -0.217 3.953 4.170 -0.000 0.000 0.256 123 I C 1.724 177.817 176.117 -0.040 0.000 1.167 123 I CA 2.350 63.585 61.300 -0.107 0.000 1.469 123 I CB -0.496 37.269 38.000 -0.391 0.000 1.098 123 I HN -0.731 7.417 8.210 -0.104 0.000 0.436 124 A N 0.775 123.559 122.820 -0.061 0.000 1.858 124 A HA -0.339 3.955 4.320 -0.043 0.000 0.216 124 A C 1.822 179.410 177.584 0.008 0.000 1.190 124 A CA 3.451 55.467 52.037 -0.035 0.000 0.617 124 A CB -0.957 18.014 19.000 -0.050 0.000 0.827 124 A HN -0.319 7.661 8.150 -0.075 0.124 0.443 125 R N -1.771 118.731 120.500 0.004 0.000 2.080 125 R HA -0.394 3.939 4.340 -0.012 0.000 0.236 125 R C 2.447 178.762 176.300 0.024 0.000 1.137 125 R CA 3.361 59.465 56.100 0.005 0.000 0.943 125 R CB -0.156 30.149 30.300 0.009 0.000 0.846 125 R HN -0.673 7.595 8.270 -0.004 0.000 0.431 126 I N -1.619 118.994 120.570 0.072 0.000 2.151 126 I HA -0.489 3.734 4.170 0.088 0.000 0.243 126 I C 2.067 178.259 176.117 0.126 0.000 1.080 126 I CA 3.513 64.887 61.300 0.125 0.000 1.339 126 I CB 0.002 38.134 38.000 0.221 0.000 1.039 126 I HN -0.813 7.440 8.210 0.072 0.000 0.409 127 Y N -0.845 119.422 120.300 -0.055 0.000 2.314 127 Y HA -0.341 4.056 4.550 -0.254 0.000 0.293 127 Y C 0.769 176.560 175.900 -0.181 0.000 1.129 127 Y CA 1.827 59.774 58.100 -0.255 0.000 1.201 127 Y CB 0.286 38.413 38.460 -0.556 0.000 0.999 127 Y HN -0.256 8.131 8.280 0.178 0.000 0.541 128 K N -1.658 118.644 120.400 -0.163 0.000 1.977 128 K HA -0.429 3.746 4.320 -0.241 0.000 0.218 128 K C 2.521 178.981 176.600 -0.234 0.000 1.051 128 K CA 3.614 59.781 56.287 -0.200 0.000 0.953 128 K CB -0.033 32.415 32.500 -0.087 0.000 0.727 128 K HN 0.272 8.276 8.250 -0.029 0.228 0.445 129 T N -4.223 110.246 114.554 -0.142 0.000 3.056 129 T HA 0.027 4.292 4.350 -0.142 0.000 0.243 129 T C 0.559 175.204 174.700 -0.090 0.000 0.995 129 T CA 1.289 63.320 62.100 -0.116 0.000 1.091 129 T CB 0.845 69.673 68.868 -0.068 0.000 0.990 129 T HN -0.652 7.531 8.240 -0.094 0.000 0.464 130 D N 3.768 124.141 120.400 -0.046 0.000 2.662 130 D HA 0.057 4.694 4.640 -0.004 0.000 0.228 130 D C 0.318 176.635 176.300 0.029 0.000 1.093 130 D CA -0.596 53.405 54.000 0.002 0.000 1.075 130 D CB -0.599 40.223 40.800 0.038 0.000 1.122 130 D HN -0.379 7.969 8.370 -0.037 0.000 0.475 131 R N 0.859 121.341 120.500 -0.029 0.000 2.090 131 R HA -0.300 4.059 4.340 0.032 0.000 0.228 131 R C 1.532 177.896 176.300 0.106 0.000 1.110 131 R CA 3.447 59.549 56.100 0.003 0.000 0.973 131 R CB -0.052 30.187 30.300 -0.102 0.000 0.869 131 R HN 0.061 8.232 8.270 -0.065 0.060 0.440 132 D N -1.173 119.260 120.400 0.054 0.000 2.133 132 D HA -0.300 4.372 4.640 0.053 0.000 0.192 132 D C 2.475 178.816 176.300 0.068 0.000 1.001 132 D CA 3.458 57.490 54.000 0.053 0.000 0.844 132 D CB -0.898 39.918 40.800 0.026 0.000 0.944 132 D HN 0.192 8.574 8.370 0.022 0.000 0.447 133 K N -0.577 119.867 120.400 0.074 0.000 2.025 133 K HA -0.281 4.050 4.320 0.019 0.000 0.207 133 K C 2.012 178.654 176.600 0.071 0.000 1.049 133 K CA 3.083 59.403 56.287 0.055 0.000 0.933 133 K CB 0.177 32.710 32.500 0.054 0.000 0.714 133 K HN -0.812 7.680 8.250 0.070 -0.199 0.438 134 Y N -0.067 120.265 120.300 0.054 0.000 2.181 134 Y HA -0.526 4.090 4.550 0.109 0.000 0.284 134 Y C 1.890 177.823 175.900 0.055 0.000 1.179 134 Y CA 3.639 61.804 58.100 0.108 0.000 1.179 134 Y CB -0.124 38.485 38.460 0.248 0.000 0.973 134 Y HN -0.596 7.858 8.280 0.290 0.000 0.519 135 N N -1.931 116.873 118.700 0.174 0.000 2.188 135 N HA -0.376 4.412 4.740 0.081 0.000 0.184 135 N C 1.913 177.385 175.510 -0.064 0.000 1.018 135 N CA 3.971 57.061 53.050 0.065 0.000 0.858 135 N CB -0.389 38.157 38.487 0.098 0.000 0.989 135 N HN 0.046 8.560 8.380 0.241 0.011 0.426 136 R N 0.609 121.072 120.500 -0.062 0.000 2.070 136 R HA -0.289 4.021 4.340 -0.050 0.000 0.233 136 R C 2.313 178.526 176.300 -0.145 0.000 1.137 136 R CA 3.283 59.336 56.100 -0.078 0.000 0.945 136 R CB -0.170 30.097 30.300 -0.055 0.000 0.845 136 R HN -0.243 7.885 8.270 -0.022 0.129 0.430 137 I N -1.244 119.158 120.570 -0.280 0.000 2.315 137 I HA -0.323 3.672 4.170 -0.292 0.000 0.248 137 I C 1.458 177.316 176.117 -0.432 0.000 1.117 137 I CA 2.328 63.345 61.300 -0.472 0.000 1.404 137 I CB -0.385 37.045 38.000 -0.950 0.000 1.071 137 I HN -0.229 7.817 8.210 -0.274 0.000 0.419 138 S N 0.764 116.182 115.700 -0.470 0.000 2.370 138 S HA -0.342 3.899 4.470 -0.381 0.000 0.226 138 S C 1.406 175.809 174.600 -0.328 0.000 1.033 138 S CA 2.970 60.900 58.200 -0.450 0.000 1.011 138 S CB -0.140 62.775 63.200 -0.474 0.000 0.852 138 S HN 0.121 8.022 8.310 -0.506 0.105 0.457 139 R N -2.557 117.828 120.500 -0.191 0.000 2.119 139 R HA -0.019 4.243 4.340 -0.130 0.000 0.222 139 R C 1.816 178.124 176.300 0.014 0.000 1.088 139 R CA 2.361 58.405 56.100 -0.094 0.000 0.984 139 R CB 0.371 30.635 30.300 -0.060 0.000 0.884 139 R HN -0.501 7.660 8.270 -0.181 0.000 0.447 140 E N 0.366 120.596 120.200 0.050 0.000 2.107 140 E HA -0.205 4.196 4.350 0.085 0.000 0.191 140 E C 2.361 179.139 176.600 0.295 0.000 0.982 140 E CA 2.597 59.082 56.400 0.142 0.000 0.809 140 E CB -0.041 29.746 29.700 0.145 0.000 0.756 140 E HN -0.311 7.950 8.360 -0.015 0.090 0.459 141 W N -2.399 118.918 121.300 0.029 0.000 3.077 141 W HA 0.085 4.844 4.660 0.165 0.000 0.245 141 W C 1.487 178.181 176.519 0.292 0.000 1.316 141 W CA 1.633 59.085 57.345 0.178 0.000 1.537 141 W CB -0.658 28.955 29.460 0.254 0.000 1.131 141 W HN 0.596 8.910 8.180 0.408 0.111 0.695 142 T N 1.986 116.772 114.554 0.387 0.000 2.706 142 T HA -0.269 4.420 4.350 0.565 0.000 0.255 142 T C 1.745 176.560 174.700 0.191 0.000 1.048 142 T CA 5.010 67.316 62.100 0.343 0.000 1.153 142 T CB -0.092 68.879 68.868 0.172 0.000 0.865 142 T HN -0.865 7.330 8.240 0.269 0.206 0.414 143 Q N -0.035 119.823 119.800 0.098 0.000 2.170 143 Q HA -0.255 4.098 4.340 0.023 0.000 0.203 143 Q C 1.679 177.647 176.000 -0.053 0.000 0.976 143 Q CA 2.356 58.171 55.803 0.021 0.000 0.858 143 Q CB -0.213 28.524 28.738 -0.001 0.000 0.907 143 Q HN -0.482 7.846 8.270 0.096 0.000 0.433 144 K N -1.653 118.704 120.400 -0.072 0.000 2.034 144 K HA -0.295 3.798 4.320 -0.378 0.000 0.214 144 K C 1.393 177.625 176.600 -0.614 0.000 1.051 144 K CA 2.884 58.972 56.287 -0.331 0.000 0.931 144 K CB 0.133 32.476 32.500 -0.263 0.000 0.715 144 K HN -0.750 7.493 8.250 0.024 0.022 0.446 145 Y N -6.119 114.192 120.300 0.017 0.000 2.550 145 Y HA 0.039 4.589 4.550 -0.001 0.000 0.275 145 Y C 0.931 176.858 175.900 0.045 0.000 1.148 145 Y CA 0.630 58.742 58.100 0.021 0.000 1.200 145 Y CB 1.505 39.975 38.460 0.017 0.000 1.299 145 Y HN -0.775 7.598 8.280 0.155 0.000 0.509 146 A N 0.175 123.129 122.820 0.222 0.000 1.859 146 A HA -0.208 4.112 4.320 0.001 0.000 0.217 146 A C 0.279 177.880 177.584 0.028 0.000 1.198 146 A CA 2.214 54.297 52.037 0.077 0.000 0.629 146 A CB 0.156 19.221 19.000 0.108 0.000 0.830 146 A HN -0.111 8.213 8.150 0.291 0.000 0.446 147 M N 0.000 119.624 119.600 0.039 0.000 2.572 147 M HA 0.000 4.485 4.480 0.008 0.000 0.227 147 M CA 0.000 55.309 55.300 0.015 0.000 0.988 147 M CB 0.000 32.608 32.600 0.013 0.000 1.302 147 M HN 0.000 8.327 8.290 0.062 0.000 0.411