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 3fr5_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDVIT DATA SEQUENCE IKSESTFKNT EISFILGQEF DEVTADDRKV KSTITLDGGV LVHVQKWDGK DATA SEQUENCE STTIKRKRED DKLVVECVMK GVTSTRVYER 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 C HA 0.000 4.460 4.460 0.000 0.000 0.325 1 C C 0.000 175.090 174.990 0.166 0.000 1.270 1 C CA 0.000 59.109 59.018 0.151 0.000 1.963 1 C CB 0.000 27.863 27.740 0.205 0.000 2.134 2 D N 2.341 122.855 120.400 0.190 0.000 2.335 2 D HA 0.116 4.723 4.640 -0.055 0.000 0.284 2 D C 1.591 177.966 176.300 0.126 0.000 1.096 2 D CA 0.675 54.760 54.000 0.142 0.000 0.844 2 D CB 0.184 41.025 40.800 0.069 0.000 1.454 2 D HN 0.888 9.258 8.370 0.000 0.000 0.526 3 A N 0.487 123.332 122.820 0.043 0.000 2.248 3 A HA 0.035 4.322 4.320 -0.055 0.000 0.210 3 A C 1.142 178.606 177.584 -0.201 0.000 1.174 3 A CA 0.512 52.486 52.037 -0.105 0.000 0.750 3 A CB -0.947 17.921 19.000 -0.220 0.000 0.780 3 A HN 0.097 8.247 8.150 0.000 0.000 0.478 4 F N -0.974 119.040 119.950 0.107 0.000 2.776 4 F HA 0.156 4.642 4.527 -0.067 0.000 0.300 4 F C 0.857 176.846 175.800 0.314 0.000 1.116 4 F CA -0.139 57.937 58.000 0.127 0.000 1.375 4 F CB 0.093 39.103 39.000 0.017 0.000 1.109 4 F HN -0.135 8.165 8.300 0.000 0.000 0.585 5 V N 0.761 120.892 119.914 0.362 0.000 2.655 5 V HA 0.529 4.616 4.120 -0.055 0.000 0.300 5 V C 0.731 176.956 176.094 0.218 0.000 1.044 5 V CA 0.596 63.054 62.300 0.264 0.000 1.095 5 V CB 0.238 32.140 31.823 0.130 0.000 0.952 5 V HN 0.512 8.702 8.190 0.000 0.000 0.485 6 G N 4.232 113.106 108.800 0.124 0.000 2.298 6 G HA2 0.067 3.994 3.960 -0.055 0.000 0.309 6 G HA3 0.067 3.994 3.960 -0.055 0.000 0.309 6 G C -0.574 174.210 174.900 -0.193 0.000 1.279 6 G CA -0.296 44.736 45.100 -0.113 0.000 1.042 6 G HN 0.707 8.997 8.290 0.000 0.000 0.480 7 T N 0.731 115.006 114.554 -0.465 0.000 2.812 7 T HA 0.617 4.934 4.350 -0.055 0.000 0.282 7 T C -1.273 173.146 174.700 -0.469 0.000 0.990 7 T CA 0.034 61.963 62.100 -0.285 0.000 0.960 7 T CB 0.938 69.719 68.868 -0.145 0.000 0.948 7 T HN 0.519 8.759 8.240 0.000 0.000 0.438 8 W N 2.211 123.549 121.300 0.064 0.000 2.702 8 W HA 0.632 5.290 4.660 -0.003 0.000 0.331 8 W C 0.021 176.703 176.519 0.271 0.000 1.049 8 W CA -0.984 56.442 57.345 0.134 0.000 1.230 8 W CB 1.407 30.912 29.460 0.076 0.000 1.408 8 W HN 0.376 8.556 8.180 0.000 0.000 0.492 9 K N 2.784 123.471 120.400 0.477 0.000 2.244 9 K HA 0.540 4.827 4.320 -0.055 0.000 0.260 9 K C -0.930 175.733 176.600 0.106 0.000 0.951 9 K CA -0.958 55.512 56.287 0.305 0.000 0.826 9 K CB 1.273 33.852 32.500 0.131 0.000 1.108 9 K HN 0.580 8.830 8.250 0.000 0.000 0.433 10 L N 5.996 127.044 121.223 -0.292 0.000 2.462 10 L HA 0.033 4.340 4.340 -0.055 0.000 0.272 10 L C 0.457 177.125 176.870 -0.336 0.000 1.166 10 L CA 0.518 54.854 54.840 -0.839 0.000 0.880 10 L CB 1.149 42.715 42.059 -0.822 0.000 1.142 10 L HN 0.676 8.906 8.230 0.000 0.000 0.473 11 V N 0.695 120.448 119.914 -0.268 0.000 3.455 11 V HA 0.451 4.538 4.120 -0.055 0.000 0.250 11 V C 0.526 176.549 176.094 -0.118 0.000 1.230 11 V CA 0.768 62.992 62.300 -0.127 0.000 1.105 11 V CB -0.268 31.526 31.823 -0.047 0.000 0.850 11 V HN 0.830 9.020 8.190 0.000 0.000 0.461 12 S N -0.657 114.952 115.700 -0.151 0.000 2.607 12 S HA 0.792 5.229 4.470 -0.055 0.000 0.273 12 S C -0.723 173.794 174.600 -0.139 0.000 1.148 12 S CA 0.144 58.278 58.200 -0.110 0.000 0.833 12 S CB 2.059 65.219 63.200 -0.065 0.000 1.130 12 S HN 1.041 9.351 8.310 0.000 0.000 0.470 13 S N 0.237 115.880 115.700 -0.095 0.000 2.563 13 S HA 0.543 4.980 4.470 -0.055 0.000 0.279 13 S C -2.271 172.316 174.600 -0.021 0.000 1.155 13 S CA -0.502 57.642 58.200 -0.093 0.000 0.928 13 S CB 1.263 64.378 63.200 -0.141 0.000 1.107 13 S HN 0.783 9.093 8.310 0.000 0.000 0.462 14 E N 2.810 123.012 120.200 0.004 0.000 2.234 14 E HA 0.571 4.888 4.350 -0.055 0.000 0.266 14 E C -0.187 176.464 176.600 0.085 0.000 0.877 14 E CA -0.823 55.600 56.400 0.038 0.000 0.758 14 E CB 1.142 30.855 29.700 0.021 0.000 1.170 14 E HN 0.600 8.960 8.360 0.000 0.000 0.415 15 N N 1.157 119.919 118.700 0.103 0.000 2.850 15 N HA -0.228 4.479 4.740 -0.055 0.000 0.249 15 N C 0.232 175.871 175.510 0.215 0.000 1.060 15 N CA 0.552 53.678 53.050 0.128 0.000 0.825 15 N CB -1.178 37.375 38.487 0.109 0.000 1.132 15 N HN 0.500 8.880 8.380 0.000 0.000 0.564 16 F N 1.709 121.687 119.950 0.046 0.000 2.146 16 F HA -0.053 4.443 4.527 -0.051 0.000 0.298 16 F C 2.251 178.113 175.800 0.104 0.000 1.096 16 F CA 1.823 59.873 58.000 0.084 0.000 1.275 16 F CB -0.242 38.779 39.000 0.035 0.000 1.008 16 F HN 0.044 8.344 8.300 0.000 0.000 0.480 17 D N 0.022 120.452 120.400 0.050 0.000 2.104 17 D HA -0.210 4.397 4.640 -0.055 0.000 0.194 17 D C 1.806 178.062 176.300 -0.074 0.000 0.994 17 D CA 1.858 55.807 54.000 -0.084 0.000 0.830 17 D CB -0.228 40.550 40.800 -0.037 0.000 0.959 17 D HN 0.202 8.572 8.370 0.000 0.000 0.452 18 D N -1.069 119.337 120.400 0.010 0.000 2.117 18 D HA -0.190 4.417 4.640 -0.055 0.000 0.197 18 D C 1.804 178.109 176.300 0.008 0.000 0.987 18 D CA 0.802 54.812 54.000 0.016 0.000 0.829 18 D CB -0.604 40.228 40.800 0.052 0.000 0.961 18 D HN 0.392 8.762 8.370 0.000 0.000 0.460 19 Y N 1.113 121.372 120.300 -0.068 0.000 2.128 19 Y HA -0.215 4.303 4.550 -0.053 0.000 0.284 19 Y C 2.365 178.171 175.900 -0.157 0.000 1.154 19 Y CA 1.613 59.672 58.100 -0.069 0.000 1.149 19 Y CB -0.331 38.137 38.460 0.013 0.000 0.976 19 Y HN -0.133 8.147 8.280 0.000 0.000 0.505 20 M N 0.263 119.625 119.600 -0.397 0.000 2.080 20 M HA -0.248 4.199 4.480 -0.055 0.000 0.260 20 M C 2.395 178.503 176.300 -0.321 0.000 1.068 20 M CA 2.247 57.257 55.300 -0.482 0.000 1.109 20 M CB -0.455 31.851 32.600 -0.489 0.000 1.342 20 M HN 0.223 8.513 8.290 0.000 0.000 0.405 21 K N 0.567 120.839 120.400 -0.213 0.000 2.044 21 K HA -0.256 4.031 4.320 -0.055 0.000 0.210 21 K C 1.796 178.322 176.600 -0.122 0.000 1.049 21 K CA 1.937 58.150 56.287 -0.124 0.000 0.927 21 K CB -0.044 32.416 32.500 -0.066 0.000 0.713 21 K HN 0.083 8.333 8.250 0.000 0.000 0.443 22 E N -0.030 120.078 120.200 -0.152 0.000 2.150 22 E HA -0.105 4.213 4.350 -0.055 0.000 0.193 22 E C 1.671 178.180 176.600 -0.152 0.000 0.985 22 E CA 0.788 57.110 56.400 -0.131 0.000 0.814 22 E CB 0.118 29.750 29.700 -0.112 0.000 0.752 22 E HN 0.147 8.507 8.360 0.000 0.000 0.466 23 V N -0.956 118.800 119.914 -0.264 0.000 2.667 23 V HA -0.005 4.082 4.120 -0.055 0.000 0.252 23 V C 1.586 177.701 176.094 0.035 0.000 1.065 23 V CA 1.427 63.649 62.300 -0.130 0.000 1.083 23 V CB -0.106 31.526 31.823 -0.319 0.000 0.692 23 V HN 0.567 8.757 8.190 0.000 0.000 0.468 24 G N -0.705 108.070 108.800 -0.041 0.000 2.159 24 G HA2 -0.173 3.754 3.960 -0.055 0.000 0.170 24 G HA3 -0.173 3.754 3.960 -0.055 0.000 0.170 24 G C 0.036 174.925 174.900 -0.018 0.000 1.007 24 G CA -0.110 44.995 45.100 0.008 0.000 0.672 24 G HN 0.337 8.627 8.290 0.000 0.000 0.507 25 V N 1.558 121.426 119.914 -0.076 0.000 2.521 25 V HA 0.559 4.646 4.120 -0.055 0.000 0.286 25 V C 1.600 177.665 176.094 -0.049 0.000 1.034 25 V CA 0.235 62.488 62.300 -0.079 0.000 1.045 25 V CB 0.906 32.645 31.823 -0.139 0.000 0.974 25 V HN 0.697 8.887 8.190 0.000 0.000 0.480 26 G N 2.480 111.272 108.800 -0.013 0.000 2.664 26 G HA2 0.149 4.076 3.960 -0.055 0.000 0.242 26 G HA3 0.149 4.076 3.960 -0.055 0.000 0.242 26 G C 0.426 175.351 174.900 0.041 0.000 1.225 26 G CA -0.210 44.910 45.100 0.033 0.000 0.849 26 G HN 0.726 9.016 8.290 0.000 0.000 0.581 27 F N 1.766 121.690 119.950 -0.043 0.000 2.126 27 F HA -0.127 4.368 4.527 -0.053 0.000 0.299 27 F C 2.602 178.370 175.800 -0.053 0.000 1.096 27 F CA 2.308 60.280 58.000 -0.048 0.000 1.255 27 F CB 0.034 39.013 39.000 -0.035 0.000 0.997 27 F HN 0.407 8.707 8.300 0.000 0.000 0.479 28 A N -0.606 122.279 122.820 0.109 0.000 1.873 28 A HA -0.142 4.145 4.320 -0.055 0.000 0.215 28 A C 2.166 179.660 177.584 -0.151 0.000 1.186 28 A CA 2.114 54.155 52.037 0.007 0.000 0.616 28 A CB -1.409 17.648 19.000 0.095 0.000 0.823 28 A HN 0.411 8.561 8.150 0.000 0.000 0.442 29 T N -0.208 114.281 114.554 -0.108 0.000 2.788 29 T HA -0.136 4.181 4.350 -0.055 0.000 0.268 29 T C 2.030 176.540 174.700 -0.318 0.000 1.044 29 T CA 1.429 63.426 62.100 -0.172 0.000 1.139 29 T CB -0.251 68.588 68.868 -0.048 0.000 0.867 29 T HN 0.459 8.699 8.240 0.000 0.000 0.454 30 R N 0.894 121.207 120.500 -0.312 0.000 2.081 30 R HA -0.074 4.233 4.340 -0.055 0.000 0.235 30 R C 2.562 178.607 176.300 -0.425 0.000 1.131 30 R CA 1.364 57.246 56.100 -0.362 0.000 0.960 30 R CB -0.259 29.822 30.300 -0.364 0.000 0.856 30 R HN 0.377 8.647 8.270 0.000 0.000 0.436 31 K N 0.793 120.849 120.400 -0.573 0.000 1.991 31 K HA -0.145 4.142 4.320 -0.055 0.000 0.212 31 K C 1.955 178.353 176.600 -0.336 0.000 1.049 31 K CA 1.743 57.734 56.287 -0.493 0.000 0.932 31 K CB -0.042 32.144 32.500 -0.522 0.000 0.717 31 K HN -0.022 8.228 8.250 0.000 0.000 0.441 32 V N 1.070 120.757 119.914 -0.378 0.000 2.453 32 V HA -0.159 3.928 4.120 -0.055 0.000 0.247 32 V C 2.409 178.151 176.094 -0.586 0.000 1.048 32 V CA 1.753 63.800 62.300 -0.422 0.000 1.049 32 V CB -0.505 31.087 31.823 -0.385 0.000 0.672 32 V HN 0.523 8.713 8.190 0.000 0.000 0.457 33 A N 0.796 123.169 122.820 -0.746 0.000 1.898 33 A HA -0.064 4.223 4.320 -0.055 0.000 0.216 33 A C 2.434 179.988 177.584 -0.050 0.000 1.181 33 A CA 1.850 53.638 52.037 -0.416 0.000 0.620 33 A CB -1.229 17.637 19.000 -0.225 0.000 0.819 33 A HN 0.505 8.655 8.150 0.000 0.000 0.442 34 G N -0.915 107.845 108.800 -0.066 0.000 2.442 34 G HA2 -0.228 3.699 3.960 -0.055 0.000 0.219 34 G HA3 -0.228 3.699 3.960 -0.055 0.000 0.219 34 G C 1.611 176.524 174.900 0.022 0.000 1.141 34 G CA 1.201 46.338 45.100 0.062 0.000 0.763 34 G HN 0.457 8.747 8.290 0.000 0.000 0.554 35 M N 0.597 120.167 119.600 -0.050 0.000 2.419 35 M HA 0.260 4.707 4.480 -0.055 0.000 0.264 35 M C 1.695 177.989 176.300 -0.011 0.000 1.082 35 M CA -0.008 55.271 55.300 -0.036 0.000 1.119 35 M CB 0.085 32.650 32.600 -0.059 0.000 1.398 35 M HN 0.237 8.527 8.290 0.000 0.000 0.453 36 A N 1.326 124.146 122.820 0.001 0.000 2.425 36 A HA 0.141 4.428 4.320 -0.055 0.000 0.242 36 A C -0.049 177.555 177.584 0.035 0.000 1.077 36 A CA 0.193 52.260 52.037 0.051 0.000 0.781 36 A CB 0.194 19.271 19.000 0.129 0.000 1.020 36 A HN 0.376 8.526 8.150 0.000 0.000 0.494 37 K N 2.375 122.799 120.400 0.041 0.000 2.679 37 K HA 0.291 4.578 4.320 -0.055 0.000 0.188 37 K C -2.811 173.824 176.600 0.058 0.000 1.055 37 K CA -1.394 54.897 56.287 0.006 0.000 1.006 37 K CB 1.089 33.584 32.500 -0.009 0.000 1.317 37 K HN 0.523 8.773 8.250 0.000 0.000 0.584 38 P HA 0.072 4.492 4.420 0.000 0.000 0.275 38 P C -0.698 176.760 177.300 0.263 0.000 1.228 38 P CA -0.359 62.852 63.100 0.184 0.000 0.786 38 P CB 0.656 32.494 31.700 0.231 0.000 0.927 39 N N 1.765 120.592 118.700 0.212 0.000 2.524 39 N HA 0.314 5.021 4.740 -0.055 0.000 0.283 39 N C -0.235 175.405 175.510 0.215 0.000 1.142 39 N CA -0.217 52.976 53.050 0.238 0.000 0.984 39 N CB 0.979 39.552 38.487 0.143 0.000 1.155 39 N HN 0.502 8.882 8.380 0.000 0.000 0.467 40 M N 2.955 122.675 119.600 0.201 0.000 2.125 40 M HA 0.455 4.902 4.480 -0.055 0.000 0.321 40 M C -1.577 174.822 176.300 0.166 0.000 0.983 40 M CA -0.475 54.863 55.300 0.064 0.000 0.934 40 M CB 0.646 33.084 32.600 -0.271 0.000 1.542 40 M HN 0.392 8.682 8.290 0.000 0.000 0.424 41 I N 6.825 127.469 120.570 0.123 0.000 2.405 41 I HA 0.372 4.509 4.170 -0.055 0.000 0.280 41 I C -0.876 175.311 176.117 0.118 0.000 1.027 41 I CA -0.456 60.917 61.300 0.122 0.000 1.161 41 I CB 1.236 39.275 38.000 0.064 0.000 1.300 41 I HN 0.710 8.920 8.210 0.000 0.000 0.463 42 I N 5.706 126.386 120.570 0.184 0.000 2.385 42 I HA 0.392 4.529 4.170 -0.055 0.000 0.294 42 I C 0.290 176.474 176.117 0.111 0.000 0.988 42 I CA 0.018 61.407 61.300 0.149 0.000 1.265 42 I CB 1.679 39.807 38.000 0.213 0.000 1.388 42 I HN 0.580 8.790 8.210 0.000 0.000 0.480 43 S N 4.973 120.699 115.700 0.044 0.000 2.618 43 S HA 0.855 5.292 4.470 -0.055 0.000 0.277 43 S C -1.082 173.498 174.600 -0.034 0.000 1.138 43 S CA -0.739 57.469 58.200 0.013 0.000 0.844 43 S CB 2.269 65.465 63.200 -0.007 0.000 1.127 43 S HN 0.273 8.583 8.310 0.000 0.000 0.474 44 V N 1.695 121.588 119.914 -0.036 0.000 2.808 44 V HA 0.585 4.672 4.120 -0.055 0.000 0.308 44 V C -1.289 174.767 176.094 -0.065 0.000 1.099 44 V CA -0.767 61.490 62.300 -0.072 0.000 0.920 44 V CB 2.134 33.930 31.823 -0.046 0.000 1.014 44 V HN 0.978 9.168 8.190 0.000 0.000 0.425 45 N N 3.281 121.928 118.700 -0.088 0.000 2.617 45 N HA 0.494 5.201 4.740 -0.055 0.000 0.263 45 N C 0.534 175.999 175.510 -0.074 0.000 1.074 45 N CA 0.527 53.535 53.050 -0.070 0.000 0.841 45 N CB 2.114 40.560 38.487 -0.069 0.000 1.221 45 N HN 1.092 9.472 8.380 0.000 0.000 0.529 46 G N 3.708 112.474 108.800 -0.057 0.000 2.596 46 G HA2 -0.404 3.523 3.960 -0.055 0.000 0.304 46 G HA3 -0.404 3.523 3.960 -0.055 0.000 0.304 46 G C 0.462 175.321 174.900 -0.069 0.000 1.189 46 G CA 1.072 46.141 45.100 -0.052 0.000 0.986 46 G HN 0.621 8.911 8.290 0.000 0.000 0.548 47 D N 0.108 120.462 120.400 -0.076 0.000 2.350 47 D HA 0.300 4.907 4.640 -0.055 0.000 0.213 47 D C 1.018 177.224 176.300 -0.155 0.000 1.031 47 D CA 0.664 54.610 54.000 -0.090 0.000 0.861 47 D CB 0.082 40.845 40.800 -0.062 0.000 0.926 47 D HN 0.614 8.984 8.370 0.000 0.000 0.520 48 V N 1.497 121.305 119.914 -0.178 0.000 2.406 48 V HA 0.294 4.381 4.120 -0.055 0.000 0.272 48 V C 0.314 176.198 176.094 -0.349 0.000 1.043 48 V CA -0.670 61.467 62.300 -0.272 0.000 0.915 48 V CB 1.033 32.732 31.823 -0.207 0.000 0.988 48 V HN 0.066 8.256 8.190 0.000 0.000 0.466 49 I N 3.887 124.085 120.570 -0.621 0.000 2.437 49 I HA 0.474 4.611 4.170 -0.055 0.000 0.298 49 I C 0.254 175.965 176.117 -0.678 0.000 0.984 49 I CA 0.047 60.958 61.300 -0.647 0.000 1.214 49 I CB 2.061 39.520 38.000 -0.901 0.000 1.365 49 I HN 0.545 8.755 8.210 0.000 0.000 0.469 50 T N 6.752 121.116 114.554 -0.317 0.000 2.812 50 T HA 0.602 4.919 4.350 -0.055 0.000 0.282 50 T C -0.364 174.325 174.700 -0.019 0.000 0.990 50 T CA -0.315 61.695 62.100 -0.150 0.000 0.960 50 T CB 0.917 69.727 68.868 -0.097 0.000 0.948 50 T HN 0.233 8.473 8.240 0.000 0.000 0.438 51 I N 3.610 124.229 120.570 0.082 0.000 2.382 51 I HA 0.395 4.532 4.170 -0.055 0.000 0.286 51 I C 0.051 176.212 176.117 0.074 0.000 1.002 51 I CA -0.795 60.561 61.300 0.093 0.000 1.135 51 I CB 1.407 39.485 38.000 0.130 0.000 1.288 51 I HN 0.296 8.506 8.210 0.000 0.000 0.448 52 K N 4.030 124.463 120.400 0.056 0.000 2.138 52 K HA 0.621 4.908 4.320 -0.055 0.000 0.263 52 K C -0.490 176.143 176.600 0.054 0.000 0.965 52 K CA -0.675 55.641 56.287 0.049 0.000 0.868 52 K CB 2.189 34.713 32.500 0.040 0.000 1.083 52 K HN 0.478 8.728 8.250 0.000 0.000 0.443 53 S N 2.265 117.999 115.700 0.056 0.000 2.647 53 S HA 0.267 4.704 4.470 -0.055 0.000 0.300 53 S C -1.422 173.221 174.600 0.070 0.000 1.129 53 S CA -0.735 57.509 58.200 0.074 0.000 1.029 53 S CB 0.709 63.959 63.200 0.084 0.000 1.007 53 S HN 0.547 8.857 8.310 0.000 0.000 0.484 54 E N 2.191 122.443 120.200 0.086 0.000 2.234 54 E HA 0.671 4.988 4.350 -0.055 0.000 0.266 54 E C -1.032 175.620 176.600 0.088 0.000 0.877 54 E CA -0.730 55.709 56.400 0.066 0.000 0.758 54 E CB 2.092 31.823 29.700 0.052 0.000 1.170 54 E HN 0.707 9.067 8.360 0.000 0.000 0.415 55 S N -0.305 115.440 115.700 0.075 0.000 2.611 55 S HA 0.194 4.631 4.470 -0.055 0.000 0.268 55 S C 0.708 175.360 174.600 0.085 0.000 1.156 55 S CA -0.301 57.961 58.200 0.103 0.000 0.817 55 S CB 0.985 64.287 63.200 0.170 0.000 1.122 55 S HN 0.503 8.813 8.310 0.000 0.000 0.466 56 T N -0.768 113.848 114.554 0.104 0.000 2.962 56 T HA -0.017 4.300 4.350 -0.055 0.000 0.270 56 T C 1.427 176.206 174.700 0.131 0.000 1.088 56 T CA 1.321 63.475 62.100 0.092 0.000 1.127 56 T CB -0.699 68.220 68.868 0.084 0.000 0.883 56 T HN 0.652 8.892 8.240 0.000 0.000 0.493 57 F N 2.040 122.007 119.950 0.029 0.000 2.074 57 F HA 0.397 4.890 4.527 -0.056 0.000 0.293 57 F C 0.661 176.478 175.800 0.028 0.000 1.116 57 F CA 0.339 58.355 58.000 0.027 0.000 1.212 57 F CB -0.107 38.913 39.000 0.032 0.000 0.998 57 F HN 0.065 8.365 8.300 0.000 0.000 0.471 58 K N 0.084 120.180 120.400 -0.507 0.000 2.562 58 K HA 0.258 4.545 4.320 -0.055 0.000 0.267 58 K C -1.856 174.606 176.600 -0.230 0.000 0.938 58 K CA -0.786 55.146 56.287 -0.592 0.000 0.840 58 K CB 1.345 33.170 32.500 -1.126 0.000 1.390 58 K HN -0.020 8.230 8.250 0.000 0.000 0.428 59 N N 1.444 120.053 118.700 -0.152 0.000 2.408 59 N HA 0.340 5.047 4.740 -0.055 0.000 0.280 59 N C -0.866 174.610 175.510 -0.057 0.000 1.002 59 N CA -0.302 52.709 53.050 -0.065 0.000 0.907 59 N CB 1.914 40.380 38.487 -0.036 0.000 1.161 59 N HN 0.665 9.045 8.380 0.000 0.000 0.488 60 T N -1.561 112.983 114.554 -0.017 0.000 2.888 60 T HA 0.712 5.029 4.350 -0.055 0.000 0.288 60 T C -0.816 173.901 174.700 0.028 0.000 1.063 60 T CA -0.808 61.294 62.100 0.002 0.000 1.010 60 T CB 2.463 71.341 68.868 0.018 0.000 1.214 60 T HN 0.410 8.650 8.240 0.000 0.000 0.533 61 E N 0.202 120.428 120.200 0.042 0.000 2.381 61 E HA 0.497 4.814 4.350 -0.055 0.000 0.286 61 E C -1.596 175.053 176.600 0.082 0.000 0.960 61 E CA -0.903 55.529 56.400 0.054 0.000 0.793 61 E CB 1.754 31.473 29.700 0.031 0.000 1.225 61 E HN 0.876 9.236 8.360 0.000 0.000 0.420 62 I N -0.246 120.389 120.570 0.108 0.000 2.608 62 I HA 0.711 4.848 4.170 -0.055 0.000 0.295 62 I C -0.781 175.402 176.117 0.110 0.000 1.049 62 I CA -0.690 60.696 61.300 0.143 0.000 1.063 62 I CB 2.328 40.475 38.000 0.244 0.000 1.248 62 I HN 0.223 8.433 8.210 0.000 0.000 0.424 63 S N 4.889 120.579 115.700 -0.017 0.000 2.500 63 S HA 0.918 5.355 4.470 -0.055 0.000 0.301 63 S C -0.982 173.440 174.600 -0.296 0.000 1.092 63 S CA -0.471 57.639 58.200 -0.150 0.000 1.030 63 S CB 1.393 64.503 63.200 -0.149 0.000 1.031 63 S HN 0.642 8.952 8.310 0.000 0.000 0.483 64 F N 0.614 120.284 119.950 -0.467 0.000 2.770 64 F HA 0.656 5.151 4.527 -0.053 0.000 0.313 64 F C -1.880 173.741 175.800 -0.298 0.000 1.154 64 F CA -1.255 56.393 58.000 -0.586 0.000 0.923 64 F CB 0.644 39.040 39.000 -1.008 0.000 1.301 64 F HN 0.341 8.641 8.300 0.000 0.000 0.449 65 I N 3.218 123.739 120.570 -0.080 0.000 2.362 65 I HA 0.331 4.468 4.170 -0.055 0.000 0.289 65 I C -0.411 175.790 176.117 0.140 0.000 0.994 65 I CA -0.888 60.384 61.300 -0.046 0.000 1.158 65 I CB 1.686 39.667 38.000 -0.032 0.000 1.315 65 I HN 0.547 8.757 8.210 0.000 0.000 0.451 66 L N 6.839 128.146 121.223 0.140 0.000 2.678 66 L HA -0.090 4.217 4.340 -0.055 0.000 0.285 66 L C 1.472 178.411 176.870 0.116 0.000 1.233 66 L CA 1.161 56.099 54.840 0.163 0.000 0.920 66 L CB -0.261 41.854 42.059 0.095 0.000 1.176 66 L HN 1.050 9.280 8.230 0.000 0.000 0.495 67 G N 2.177 111.049 108.800 0.120 0.000 2.253 67 G HA2 -0.333 3.594 3.960 -0.055 0.000 0.251 67 G HA3 -0.333 3.594 3.960 -0.055 0.000 0.251 67 G C 0.300 175.261 174.900 0.102 0.000 0.998 67 G CA 0.375 45.529 45.100 0.091 0.000 0.621 67 G HN 0.652 8.942 8.290 0.000 0.000 0.524 68 Q N 1.181 121.061 119.800 0.134 0.000 2.322 68 Q HA 0.482 4.789 4.340 -0.055 0.000 0.256 68 Q C 0.276 176.410 176.000 0.224 0.000 0.960 68 Q CA -0.423 55.464 55.803 0.140 0.000 0.934 68 Q CB 0.503 29.308 28.738 0.111 0.000 1.200 68 Q HN 0.542 8.812 8.270 0.000 0.000 0.435 69 E N 4.391 124.689 120.200 0.164 0.000 2.384 69 E HA 0.148 4.465 4.350 -0.055 0.000 0.266 69 E C -1.199 175.541 176.600 0.233 0.000 1.012 69 E CA -0.208 56.281 56.400 0.148 0.000 0.901 69 E CB 0.389 30.123 29.700 0.057 0.000 0.967 69 E HN 0.462 8.822 8.360 0.000 0.000 0.435 70 F N 1.130 121.093 119.950 0.022 0.000 2.650 70 F HA 0.491 4.986 4.527 -0.053 0.000 0.320 70 F C -0.896 174.919 175.800 0.026 0.000 1.091 70 F CA -1.510 56.506 58.000 0.027 0.000 0.962 70 F CB 0.834 39.856 39.000 0.037 0.000 1.363 70 F HN 0.141 8.441 8.300 0.000 0.000 0.482 71 D N 1.469 121.947 120.400 0.130 0.000 2.264 71 D HA 0.208 4.815 4.640 -0.055 0.000 0.250 71 D C -0.921 175.408 176.300 0.047 0.000 1.113 71 D CA 0.076 54.087 54.000 0.018 0.000 0.871 71 D CB 1.831 42.665 40.800 0.057 0.000 1.167 71 D HN 0.757 9.127 8.370 0.000 0.000 0.447 72 E N 1.277 121.430 120.200 -0.078 0.000 2.222 72 E HA 0.393 4.710 4.350 -0.055 0.000 0.267 72 E C -1.403 175.182 176.600 -0.026 0.000 0.884 72 E CA -0.833 55.561 56.400 -0.010 0.000 0.764 72 E CB 1.754 31.404 29.700 -0.084 0.000 1.169 72 E HN 0.046 8.406 8.360 0.000 0.000 0.413 73 V N 4.330 124.250 119.914 0.010 0.000 2.350 73 V HA 0.206 4.293 4.120 -0.055 0.000 0.276 73 V C 0.583 176.660 176.094 -0.028 0.000 1.028 73 V CA -0.480 61.806 62.300 -0.023 0.000 0.860 73 V CB 0.932 32.752 31.823 -0.005 0.000 0.990 73 V HN 0.858 9.048 8.190 0.000 0.000 0.453 74 T N 2.511 117.020 114.554 -0.075 0.000 2.788 74 T HA 0.495 4.812 4.350 -0.055 0.000 0.280 74 T C 1.390 176.075 174.700 -0.025 0.000 0.984 74 T CA 0.088 62.153 62.100 -0.057 0.000 0.972 74 T CB 1.557 70.349 68.868 -0.127 0.000 1.039 74 T HN 0.681 8.921 8.240 0.000 0.000 0.530 75 A N 0.599 123.432 122.820 0.021 0.000 2.067 75 A HA 0.008 4.295 4.320 -0.055 0.000 0.219 75 A C 1.706 179.348 177.584 0.097 0.000 1.158 75 A CA 1.324 53.391 52.037 0.049 0.000 0.661 75 A CB -0.725 18.359 19.000 0.139 0.000 0.801 75 A HN 0.963 9.113 8.150 0.000 0.000 0.452 76 D N -1.018 119.412 120.400 0.050 0.000 2.587 76 D HA 0.033 4.640 4.640 -0.055 0.000 0.233 76 D C -0.852 175.423 176.300 -0.042 0.000 1.213 76 D CA 0.192 54.204 54.000 0.021 0.000 0.827 76 D CB -0.540 40.249 40.800 -0.019 0.000 1.006 76 D HN 0.312 8.682 8.370 0.000 0.000 0.490 77 D N 0.743 121.120 120.400 -0.038 0.000 2.860 77 D HA -0.206 4.401 4.640 -0.055 0.000 0.229 77 D C -0.007 176.232 176.300 -0.101 0.000 1.169 77 D CA 0.657 54.626 54.000 -0.053 0.000 0.737 77 D CB -1.012 39.775 40.800 -0.021 0.000 1.080 77 D HN 0.543 8.913 8.370 0.000 0.000 0.424 78 R N 0.300 120.687 120.500 -0.188 0.000 2.539 78 R HA 0.347 4.654 4.340 -0.055 0.000 0.275 78 R C 0.674 176.833 176.300 -0.235 0.000 1.077 78 R CA -0.024 55.892 56.100 -0.305 0.000 1.097 78 R CB 1.001 30.899 30.300 -0.670 0.000 1.018 78 R HN -0.058 8.212 8.270 0.000 0.000 0.483 79 K N 2.344 122.637 120.400 -0.178 0.000 2.389 79 K HA 0.249 4.536 4.320 -0.055 0.000 0.261 79 K C -0.717 175.833 176.600 -0.083 0.000 1.014 79 K CA -0.492 55.737 56.287 -0.097 0.000 0.920 79 K CB 1.363 33.846 32.500 -0.029 0.000 1.149 79 K HN 0.353 8.603 8.250 0.000 0.000 0.444 80 V N -0.688 119.154 119.914 -0.120 0.000 2.960 80 V HA 0.555 4.642 4.120 -0.055 0.000 0.315 80 V C -0.637 175.416 176.094 -0.069 0.000 1.087 80 V CA -1.195 61.062 62.300 -0.071 0.000 0.982 80 V CB 1.936 33.632 31.823 -0.211 0.000 1.039 80 V HN 0.395 8.585 8.190 0.000 0.000 0.437 81 K N 2.000 122.389 120.400 -0.019 0.000 2.234 81 K HA 0.599 4.886 4.320 -0.055 0.000 0.277 81 K C -0.455 176.051 176.600 -0.156 0.000 1.038 81 K CA 0.089 56.325 56.287 -0.084 0.000 0.888 81 K CB 1.532 34.020 32.500 -0.019 0.000 1.091 81 K HN 0.843 9.093 8.250 0.000 0.000 0.467 82 S N 1.051 116.521 115.700 -0.384 0.000 2.472 82 S HA 0.508 4.945 4.470 -0.055 0.000 0.303 82 S C -0.581 173.804 174.600 -0.359 0.000 1.099 82 S CA -0.501 57.427 58.200 -0.453 0.000 1.077 82 S CB 1.286 63.944 63.200 -0.905 0.000 1.031 82 S HN 0.426 8.736 8.310 0.000 0.000 0.487 83 T N 3.363 117.863 114.554 -0.090 0.000 3.078 83 T HA 0.386 4.703 4.350 -0.055 0.000 0.328 83 T C -0.479 174.229 174.700 0.014 0.000 0.987 83 T CA -0.324 61.777 62.100 0.002 0.000 1.049 83 T CB 0.061 68.944 68.868 0.025 0.000 1.011 83 T HN 0.446 8.686 8.240 0.000 0.000 0.463 84 I N 4.044 124.593 120.570 -0.035 0.000 2.331 84 I HA 0.456 4.593 4.170 -0.055 0.000 0.292 84 I C 0.867 177.002 176.117 0.030 0.000 0.998 84 I CA -0.491 60.743 61.300 -0.110 0.000 1.267 84 I CB 1.241 38.934 38.000 -0.512 0.000 1.386 84 I HN 0.582 8.792 8.210 0.000 0.000 0.476 85 T N 3.659 118.228 114.554 0.026 0.000 2.907 85 T HA 0.648 4.965 4.350 -0.055 0.000 0.290 85 T C -0.796 173.923 174.700 0.032 0.000 1.066 85 T CA -0.869 61.259 62.100 0.046 0.000 1.012 85 T CB 2.197 71.088 68.868 0.040 0.000 1.184 85 T HN 0.228 8.468 8.240 0.000 0.000 0.522 86 L N 1.667 122.916 121.223 0.043 0.000 2.305 86 L HA 0.699 5.006 4.340 -0.055 0.000 0.284 86 L C -1.229 175.670 176.870 0.048 0.000 1.013 86 L CA -0.142 54.726 54.840 0.047 0.000 0.819 86 L CB 1.170 43.268 42.059 0.064 0.000 1.227 86 L HN 0.832 9.062 8.230 0.000 0.000 0.417 87 D N 3.443 123.873 120.400 0.050 0.000 2.575 87 D HA 0.450 5.057 4.640 -0.055 0.000 0.250 87 D C 0.685 177.016 176.300 0.052 0.000 1.279 87 D CA 0.374 54.400 54.000 0.044 0.000 0.925 87 D CB 1.510 42.331 40.800 0.034 0.000 1.261 87 D HN 0.786 9.156 8.370 0.000 0.000 0.567 88 G N 2.668 111.496 108.800 0.048 0.000 2.379 88 G HA2 -0.069 3.858 3.960 -0.055 0.000 0.297 88 G HA3 -0.069 3.858 3.960 -0.055 0.000 0.297 88 G C 1.109 176.046 174.900 0.062 0.000 1.004 88 G CA 0.921 46.048 45.100 0.046 0.000 0.921 88 G HN 1.544 9.834 8.290 0.000 0.000 0.511 89 G N -3.419 105.434 108.800 0.088 0.000 2.159 89 G HA2 -0.031 3.896 3.960 -0.055 0.000 0.256 89 G HA3 -0.031 3.896 3.960 -0.055 0.000 0.256 89 G C 0.333 175.371 174.900 0.229 0.000 0.977 89 G CA 0.565 45.745 45.100 0.134 0.000 0.652 89 G HN 1.645 9.935 8.290 0.000 0.000 0.531 90 V N 1.263 121.277 119.914 0.166 0.000 2.435 90 V HA 0.616 4.703 4.120 -0.055 0.000 0.290 90 V C 0.652 176.771 176.094 0.043 0.000 1.030 90 V CA -0.783 61.607 62.300 0.151 0.000 0.881 90 V CB 1.804 33.674 31.823 0.078 0.000 0.983 90 V HN 0.277 8.467 8.190 0.000 0.000 0.445 91 L N 5.254 126.408 121.223 -0.115 0.000 2.260 91 L HA 0.439 4.746 4.340 -0.055 0.000 0.289 91 L C -0.411 176.393 176.870 -0.111 0.000 1.057 91 L CA -0.294 54.419 54.840 -0.211 0.000 0.811 91 L CB 1.383 43.149 42.059 -0.488 0.000 1.184 91 L HN 0.384 8.614 8.230 0.000 0.000 0.429 92 V N 3.266 123.154 119.914 -0.044 0.000 2.370 92 V HA 0.224 4.311 4.120 -0.055 0.000 0.279 92 V C -0.184 175.927 176.094 0.029 0.000 1.029 92 V CA -0.547 61.752 62.300 -0.001 0.000 0.870 92 V CB 1.140 32.971 31.823 0.013 0.000 0.984 92 V HN 0.660 8.851 8.190 0.000 0.000 0.451 93 H N 4.029 123.045 119.070 -0.089 0.000 2.476 93 H HA 0.728 5.252 4.556 -0.054 0.000 0.328 93 H C -1.324 173.961 175.328 -0.071 0.000 1.073 93 H CA -0.744 55.235 56.048 -0.114 0.000 1.229 93 H CB 1.744 31.422 29.762 -0.141 0.000 1.432 93 H HN 0.479 8.759 8.280 0.000 0.000 0.477 94 V N 5.622 125.668 119.914 0.220 0.000 2.495 94 V HA 0.199 4.286 4.120 -0.055 0.000 0.298 94 V C -0.524 175.586 176.094 0.027 0.000 1.031 94 V CA -0.774 61.561 62.300 0.059 0.000 0.871 94 V CB 1.763 33.614 31.823 0.046 0.000 0.988 94 V HN 0.830 9.020 8.190 0.000 0.000 0.432 95 Q N 3.978 123.758 119.800 -0.033 0.000 2.333 95 Q HA 0.541 4.848 4.340 -0.055 0.000 0.265 95 Q C -1.052 175.084 176.000 0.227 0.000 0.989 95 Q CA -0.645 55.166 55.803 0.012 0.000 0.842 95 Q CB 2.481 31.149 28.738 -0.116 0.000 1.262 95 Q HN 0.588 8.858 8.270 0.000 0.000 0.451 96 K N 2.646 123.173 120.400 0.211 0.000 2.270 96 K HA 0.595 4.882 4.320 -0.055 0.000 0.255 96 K C -1.155 175.661 176.600 0.360 0.000 0.936 96 K CA -0.741 55.673 56.287 0.211 0.000 0.809 96 K CB 1.918 34.462 32.500 0.073 0.000 1.131 96 K HN 0.689 8.939 8.250 0.000 0.000 0.427 97 W N 1.382 122.651 121.300 -0.053 0.000 4.000 97 W HA 0.240 4.868 4.660 -0.054 0.000 0.302 97 W C -1.277 175.218 176.519 -0.040 0.000 1.206 97 W CA -0.680 56.637 57.345 -0.046 0.000 1.286 97 W CB 0.498 29.928 29.460 -0.050 0.000 1.234 97 W HN 0.626 8.806 8.180 0.000 0.000 0.477 98 D N 3.036 123.380 120.400 -0.093 0.000 2.981 98 D HA -0.128 4.479 4.640 -0.055 0.000 0.223 98 D C 1.451 177.603 176.300 -0.245 0.000 1.151 98 D CA 2.789 56.682 54.000 -0.178 0.000 0.827 98 D CB -1.328 39.345 40.800 -0.213 0.000 1.101 98 D HN 1.875 10.245 8.370 0.000 0.000 0.426 99 G N -0.667 108.010 108.800 -0.204 0.000 2.155 99 G HA2 -0.378 3.549 3.960 -0.055 0.000 0.257 99 G HA3 -0.378 3.549 3.960 -0.055 0.000 0.257 99 G C 0.317 175.044 174.900 -0.288 0.000 0.983 99 G CA 0.921 45.906 45.100 -0.190 0.000 0.676 99 G HN 0.486 8.776 8.290 0.000 0.000 0.528 100 K N -0.023 120.071 120.400 -0.510 0.000 2.095 100 K HA 0.687 4.974 4.320 -0.055 0.000 0.252 100 K C -0.168 176.113 176.600 -0.532 0.000 0.977 100 K CA -0.054 55.813 56.287 -0.699 0.000 0.900 100 K CB 1.860 33.574 32.500 -1.310 0.000 1.060 100 K HN 0.256 8.506 8.250 0.000 0.000 0.449 101 S N 0.525 116.024 115.700 -0.334 0.000 2.540 101 S HA 0.434 4.871 4.470 -0.055 0.000 0.275 101 S C -1.359 173.276 174.600 0.059 0.000 1.123 101 S CA -0.506 57.659 58.200 -0.059 0.000 0.907 101 S CB 1.937 65.113 63.200 -0.040 0.000 1.081 101 S HN 0.567 8.877 8.310 0.000 0.000 0.476 102 T N 2.199 116.874 114.554 0.202 0.000 2.916 102 T HA 0.700 5.017 4.350 -0.055 0.000 0.305 102 T C -1.414 173.359 174.700 0.122 0.000 1.119 102 T CA -0.201 62.026 62.100 0.211 0.000 1.008 102 T CB 1.811 70.881 68.868 0.336 0.000 1.129 102 T HN 0.629 8.869 8.240 0.000 0.000 0.480 103 T N 4.134 118.750 114.554 0.103 0.000 2.848 103 T HA 0.652 4.969 4.350 -0.055 0.000 0.285 103 T C -0.756 173.949 174.700 0.008 0.000 0.995 103 T CA -0.407 61.715 62.100 0.036 0.000 0.970 103 T CB 0.655 69.546 68.868 0.038 0.000 0.976 103 T HN 0.520 8.760 8.240 0.000 0.000 0.441 104 I N 3.215 123.767 120.570 -0.031 0.000 2.410 104 I HA 0.425 4.562 4.170 -0.055 0.000 0.286 104 I C -0.053 176.054 176.117 -0.018 0.000 1.009 104 I CA -0.711 60.562 61.300 -0.045 0.000 1.111 104 I CB 1.485 39.441 38.000 -0.074 0.000 1.262 104 I HN 0.254 8.464 8.210 0.000 0.000 0.443 105 K N 6.534 126.915 120.400 -0.032 0.000 2.221 105 K HA 0.683 4.970 4.320 -0.055 0.000 0.258 105 K C -0.735 175.839 176.600 -0.044 0.000 0.944 105 K CA -0.881 55.389 56.287 -0.027 0.000 0.823 105 K CB 2.081 34.576 32.500 -0.009 0.000 1.113 105 K HN 0.472 8.722 8.250 0.000 0.000 0.431 106 R N 2.639 123.100 120.500 -0.065 0.000 2.437 106 R HA 0.274 4.581 4.340 -0.055 0.000 0.310 106 R C -0.641 175.732 176.300 0.123 0.000 0.955 106 R CA -0.841 55.230 56.100 -0.049 0.000 0.851 106 R CB 1.646 31.834 30.300 -0.188 0.000 1.161 106 R HN 0.625 8.895 8.270 0.000 0.000 0.446 107 K N 1.787 122.276 120.400 0.148 0.000 2.443 107 K HA 0.519 4.806 4.320 -0.055 0.000 0.251 107 K C -0.631 175.986 176.600 0.029 0.000 0.972 107 K CA -1.188 55.213 56.287 0.191 0.000 0.833 107 K CB 2.038 34.590 32.500 0.086 0.000 1.317 107 K HN 0.173 8.423 8.250 0.000 0.000 0.441 108 R N 1.589 122.018 120.500 -0.118 0.000 2.265 108 R HA 0.210 4.517 4.340 -0.055 0.000 0.319 108 R C -0.880 175.358 176.300 -0.104 0.000 1.006 108 R CA -0.353 55.615 56.100 -0.220 0.000 0.880 108 R CB 1.207 31.281 30.300 -0.377 0.000 1.077 108 R HN 0.870 9.140 8.270 0.000 0.000 0.454 109 E N 3.549 123.709 120.200 -0.067 0.000 2.283 109 E HA 0.150 4.467 4.350 -0.055 0.000 0.258 109 E C -0.620 175.979 176.600 -0.002 0.000 0.893 109 E CA -0.411 55.973 56.400 -0.026 0.000 0.798 109 E CB 0.683 30.373 29.700 -0.015 0.000 1.242 109 E HN 0.505 8.865 8.360 0.000 0.000 0.414 110 D N 2.946 123.347 120.400 0.002 0.000 3.927 110 D HA -0.272 4.335 4.640 -0.055 0.000 0.142 110 D C 0.370 176.697 176.300 0.044 0.000 0.830 110 D CA 2.143 56.155 54.000 0.019 0.000 1.091 110 D CB -0.652 40.161 40.800 0.023 0.000 0.495 110 D HN 0.777 9.147 8.370 0.000 0.000 0.489 111 D N 1.445 121.889 120.400 0.072 0.000 2.501 111 D HA 0.179 4.786 4.640 -0.055 0.000 0.226 111 D C -0.057 176.379 176.300 0.226 0.000 1.198 111 D CA -0.000 54.080 54.000 0.134 0.000 0.830 111 D CB -0.038 40.821 40.800 0.099 0.000 1.014 111 D HN 0.275 8.645 8.370 0.000 0.000 0.496 112 K N -0.009 120.470 120.400 0.132 0.000 2.166 112 K HA 0.529 4.816 4.320 -0.055 0.000 0.245 112 K C -0.998 175.540 176.600 -0.102 0.000 0.967 112 K CA -1.275 55.073 56.287 0.101 0.000 0.863 112 K CB 2.105 34.636 32.500 0.052 0.000 1.107 112 K HN -0.060 8.190 8.250 0.000 0.000 0.436 113 L N 2.019 123.094 121.223 -0.247 0.000 2.298 113 L HA 0.377 4.684 4.340 -0.055 0.000 0.284 113 L C -1.346 175.440 176.870 -0.140 0.000 1.013 113 L CA -0.707 53.857 54.840 -0.459 0.000 0.824 113 L CB 1.478 42.864 42.059 -1.121 0.000 1.221 113 L HN 0.370 8.600 8.230 0.000 0.000 0.418 114 V N 6.067 125.931 119.914 -0.083 0.000 2.417 114 V HA 0.562 4.649 4.120 -0.055 0.000 0.291 114 V C -0.315 175.765 176.094 -0.023 0.000 1.024 114 V CA -0.674 61.613 62.300 -0.022 0.000 0.861 114 V CB 1.907 33.721 31.823 -0.015 0.000 0.985 114 V HN 0.512 8.702 8.190 0.000 0.000 0.436 115 V N 4.408 124.314 119.914 -0.014 0.000 2.409 115 V HA 0.467 4.554 4.120 -0.055 0.000 0.291 115 V C -0.085 175.974 176.094 -0.058 0.000 1.020 115 V CA -0.544 61.731 62.300 -0.041 0.000 0.848 115 V CB 1.699 33.504 31.823 -0.029 0.000 0.990 115 V HN 0.937 9.127 8.190 0.000 0.000 0.430 116 E N 4.015 124.178 120.200 -0.061 0.000 2.165 116 E HA 0.461 4.778 4.350 -0.055 0.000 0.266 116 E C -1.413 175.125 176.600 -0.105 0.000 0.889 116 E CA -0.446 55.914 56.400 -0.067 0.000 0.756 116 E CB 1.465 31.145 29.700 -0.033 0.000 1.131 116 E HN 0.784 9.144 8.360 0.000 0.000 0.411 117 C N 3.767 122.958 119.300 -0.182 0.000 2.382 117 C HA 0.694 5.121 4.460 -0.055 0.000 0.327 117 C C -0.289 174.603 174.990 -0.164 0.000 1.250 117 C CA -0.809 58.004 59.018 -0.343 0.000 1.707 117 C CB 0.586 27.749 27.740 -0.962 0.000 2.272 117 C HN 0.481 8.711 8.230 0.000 0.000 0.506 118 V N 4.013 123.960 119.914 0.055 0.000 2.569 118 V HA 0.608 4.695 4.120 -0.055 0.000 0.301 118 V C -0.535 175.750 176.094 0.318 0.000 1.044 118 V CA -0.232 62.182 62.300 0.189 0.000 0.874 118 V CB 1.660 33.538 31.823 0.092 0.000 1.002 118 V HN 0.902 9.092 8.190 0.000 0.000 0.424 119 M N 5.719 125.506 119.600 0.313 0.000 2.151 119 M HA 0.605 5.052 4.480 -0.055 0.000 0.290 119 M C -0.165 176.178 176.300 0.072 0.000 0.965 119 M CA 0.135 55.530 55.300 0.158 0.000 0.930 119 M CB 0.825 33.435 32.600 0.016 0.000 1.560 119 M HN 0.693 8.983 8.290 0.000 0.000 0.438 120 K N 2.330 122.749 120.400 0.033 0.000 1.791 120 K HA -0.241 4.046 4.320 -0.055 0.000 0.140 120 K C 0.674 177.290 176.600 0.027 0.000 1.312 120 K CA 1.629 57.921 56.287 0.008 0.000 0.382 120 K CB -1.608 30.883 32.500 -0.016 0.000 0.635 120 K HN 0.976 9.226 8.250 0.000 0.000 0.838 121 G N 0.644 109.456 108.800 0.021 0.000 3.141 121 G HA2 0.334 4.261 3.960 -0.055 0.000 0.218 121 G HA3 0.334 4.261 3.960 -0.055 0.000 0.218 121 G C -0.220 174.708 174.900 0.046 0.000 1.170 121 G CA 0.128 45.245 45.100 0.028 0.000 0.769 121 G HN 0.133 8.423 8.290 0.000 0.000 0.546 122 V N 1.048 121.004 119.914 0.070 0.000 2.398 122 V HA 0.479 4.566 4.120 -0.055 0.000 0.286 122 V C -0.111 176.074 176.094 0.152 0.000 1.026 122 V CA -0.401 61.959 62.300 0.101 0.000 0.868 122 V CB 1.508 33.393 31.823 0.103 0.000 0.982 122 V HN 0.058 8.248 8.190 0.000 0.000 0.443 123 T N 3.498 118.121 114.554 0.115 0.000 2.856 123 T HA 0.568 4.885 4.350 -0.055 0.000 0.283 123 T C -0.381 174.370 174.700 0.085 0.000 1.008 123 T CA -0.408 61.749 62.100 0.094 0.000 0.997 123 T CB 1.662 70.561 68.868 0.052 0.000 0.992 123 T HN 0.692 8.932 8.240 0.000 0.000 0.454 124 S N 1.588 117.310 115.700 0.036 0.000 2.538 124 S HA 0.678 5.115 4.470 -0.055 0.000 0.288 124 S C -0.960 173.621 174.600 -0.033 0.000 1.108 124 S CA -0.542 57.678 58.200 0.034 0.000 0.971 124 S CB 1.333 64.598 63.200 0.108 0.000 1.041 124 S HN 0.610 8.920 8.310 0.000 0.000 0.483 125 T N 4.603 119.145 114.554 -0.019 0.000 2.792 125 T HA 0.566 4.883 4.350 -0.055 0.000 0.280 125 T C -0.678 173.979 174.700 -0.072 0.000 0.990 125 T CA -0.578 61.495 62.100 -0.044 0.000 0.960 125 T CB 0.935 69.789 68.868 -0.023 0.000 0.939 125 T HN 0.616 8.856 8.240 0.000 0.000 0.439 126 R N 1.578 122.021 120.500 -0.094 0.000 2.670 126 R HA 0.777 5.084 4.340 -0.055 0.000 0.289 126 R C -1.171 175.105 176.300 -0.039 0.000 0.965 126 R CA -0.788 55.239 56.100 -0.121 0.000 0.899 126 R CB 2.060 32.233 30.300 -0.211 0.000 1.173 126 R HN 0.355 8.625 8.270 0.000 0.000 0.456 127 V N 3.053 122.919 119.914 -0.080 0.000 2.555 127 V HA 0.478 4.565 4.120 -0.055 0.000 0.302 127 V C -1.156 174.905 176.094 -0.056 0.000 1.038 127 V CA -0.741 61.553 62.300 -0.010 0.000 0.887 127 V CB 1.417 33.228 31.823 -0.020 0.000 0.991 127 V HN 0.592 8.782 8.190 0.000 0.000 0.434 128 Y N 1.807 122.107 120.300 0.001 0.000 2.462 128 Y HA 0.591 5.110 4.550 -0.053 0.000 0.346 128 Y C 0.261 176.309 175.900 0.247 0.000 0.976 128 Y CA -0.783 57.380 58.100 0.105 0.000 1.044 128 Y CB 2.068 40.600 38.460 0.120 0.000 1.230 128 Y HN 0.589 8.869 8.280 0.000 0.000 0.455 129 E N 1.766 122.224 120.200 0.431 0.000 2.277 129 E HA 0.461 4.778 4.350 -0.055 0.000 0.266 129 E C -0.867 175.937 176.600 0.339 0.000 0.901 129 E CA -1.342 55.309 56.400 0.418 0.000 0.782 129 E CB 2.094 31.911 29.700 0.195 0.000 1.228 129 E HN 0.474 8.834 8.360 0.000 0.000 0.424 130 R N 0.771 121.325 120.500 0.090 0.000 2.638 130 R HA 0.063 4.370 4.340 -0.055 0.000 0.268 130 R C 0.212 176.433 176.300 -0.131 0.000 1.006 130 R CA 0.127 56.038 56.100 -0.315 0.000 1.088 130 R CB 0.347 30.386 30.300 -0.435 0.000 0.950 130 R HN 0.555 8.825 8.270 0.000 0.000 0.419 131 A N 0.000 122.720 122.820 -0.166 0.000 2.254 131 A HA 0.000 4.287 4.320 -0.055 0.000 0.244 131 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 131 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 131 A HN 0.000 8.150 8.150 0.000 0.000 0.486