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 3mk3_1_m DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.023 123.722 118.700 -0.001 0.000 2.524 2 N HA 0.810 5.550 4.740 -0.000 0.000 0.283 2 N C -1.313 174.197 175.510 -0.001 0.000 1.142 2 N CA -0.687 52.363 53.050 -0.001 0.000 0.984 2 N CB 1.588 40.075 38.487 -0.001 0.000 1.155 2 N HN 0.635 9.015 8.380 -0.000 0.000 0.467 3 I N 0.916 121.486 120.570 -0.001 0.000 2.730 3 I HA 0.355 4.525 4.170 -0.000 0.000 0.298 3 I C -0.726 175.391 176.117 -0.000 0.000 1.089 3 I CA -0.991 60.309 61.300 -0.000 0.000 1.041 3 I CB 2.180 40.179 38.000 -0.000 0.000 1.235 3 I HN 0.513 8.723 8.210 -0.000 0.000 0.423 4 I N 5.330 125.899 120.570 -0.000 0.000 2.382 4 I HA 0.355 4.524 4.170 -0.000 0.000 0.285 4 I C -0.594 175.523 176.117 0.000 0.000 1.007 4 I CA -0.674 60.626 61.300 -0.000 0.000 1.142 4 I CB 1.121 39.121 38.000 -0.000 0.000 1.289 4 I HN 0.371 8.581 8.210 -0.000 0.000 0.453 5 K N 5.582 125.982 120.400 0.000 0.000 2.323 5 K HA 0.767 5.087 4.320 -0.000 0.000 0.259 5 K C -0.569 176.032 176.600 0.001 0.000 0.947 5 K CA -0.542 55.745 56.287 0.001 0.000 0.819 5 K CB 2.874 35.375 32.500 0.001 0.000 1.109 5 K HN 0.642 8.892 8.250 -0.000 0.000 0.429 6 A N 2.730 125.551 122.820 0.001 0.000 2.256 6 A HA 0.377 4.697 4.320 -0.000 0.000 0.318 6 A C -0.419 177.166 177.584 0.002 0.000 1.103 6 A CA -0.710 51.328 52.037 0.002 0.000 0.860 6 A CB 0.729 19.731 19.000 0.002 0.000 1.182 6 A HN 0.869 9.019 8.150 -0.000 0.000 0.501 7 N N -0.615 118.086 118.700 0.002 0.000 2.404 7 N HA 0.357 5.097 4.740 -0.000 0.000 0.297 7 N C 0.684 176.195 175.510 0.002 0.000 1.163 7 N CA -0.051 53.000 53.050 0.002 0.000 0.864 7 N CB 1.965 40.453 38.487 0.001 0.000 1.247 7 N HN 0.495 8.875 8.380 -0.000 0.000 0.510 8 V N -0.641 119.273 119.914 0.001 0.000 3.235 8 V HA 0.343 4.463 4.120 -0.000 0.000 0.259 8 V C 0.933 177.027 176.094 0.001 0.000 1.133 8 V CA 0.263 62.564 62.300 0.001 0.000 1.128 8 V CB -0.821 31.002 31.823 -0.000 0.000 0.757 8 V HN 0.592 8.782 8.190 -0.000 0.000 0.469 9 A N 0.627 123.448 122.820 0.001 0.000 2.440 9 A HA 0.779 5.099 4.320 -0.000 0.000 0.251 9 A C 0.415 178.001 177.584 0.003 0.000 1.089 9 A CA 0.450 52.488 52.037 0.002 0.000 0.779 9 A CB 0.106 19.107 19.000 0.001 0.000 1.022 9 A HN 1.799 9.949 8.150 -0.000 0.000 0.492 10 A N 4.332 127.154 122.820 0.004 0.000 2.730 10 A HA 0.561 4.881 4.320 -0.000 0.000 0.280 10 A C -2.184 175.404 177.584 0.007 0.000 1.307 10 A CA -0.412 51.628 52.037 0.005 0.000 0.933 10 A CB 0.524 19.528 19.000 0.006 0.000 1.431 10 A HN 0.507 8.657 8.150 -0.000 0.000 0.601 11 P HA -0.024 4.396 4.420 -0.000 0.000 0.220 11 P C 0.274 177.578 177.300 0.007 0.000 1.152 11 P CA 1.087 64.191 63.100 0.006 0.000 0.812 11 P CB 0.259 31.961 31.700 0.004 0.000 0.792 12 D N 0.070 120.473 120.400 0.006 0.000 2.332 12 D HA 0.177 4.816 4.640 -0.000 0.000 0.244 12 D C 0.789 177.094 176.300 0.008 0.000 1.136 12 D CA 0.228 54.232 54.000 0.005 0.000 0.884 12 D CB -0.155 40.646 40.800 0.002 0.000 0.906 12 D HN 0.164 8.534 8.370 -0.000 0.000 0.520 13 A N 0.284 123.113 122.820 0.014 0.000 2.293 13 A HA 0.729 5.049 4.320 -0.000 0.000 0.302 13 A C 0.583 178.189 177.584 0.036 0.000 1.119 13 A CA -0.512 51.538 52.037 0.023 0.000 0.823 13 A CB 0.620 19.634 19.000 0.024 0.000 1.097 13 A HN 0.201 8.351 8.150 -0.000 0.000 0.491 14 R N 0.967 121.501 120.500 0.057 0.000 2.360 14 R HA 0.636 4.976 4.340 -0.000 0.000 0.318 14 R C -1.270 175.151 176.300 0.202 0.000 0.950 14 R CA -0.425 55.740 56.100 0.108 0.000 0.837 14 R CB 0.784 31.120 30.300 0.060 0.000 1.165 14 R HN 0.944 9.214 8.270 -0.000 0.000 0.458 15 V N 1.244 121.258 119.914 0.167 0.000 2.628 15 V HA 0.872 4.991 4.120 -0.000 0.000 0.306 15 V C 0.149 176.216 176.094 -0.046 0.000 1.045 15 V CA -0.965 61.382 62.300 0.079 0.000 0.905 15 V CB 1.936 33.766 31.823 0.012 0.000 0.997 15 V HN 1.114 9.304 8.190 -0.000 0.000 0.436 16 A N 5.450 128.108 122.820 -0.270 0.000 2.318 16 A HA 0.876 5.196 4.320 -0.000 0.000 0.324 16 A C -0.749 176.655 177.584 -0.302 0.000 1.170 16 A CA -0.500 51.235 52.037 -0.502 0.000 0.810 16 A CB 0.600 18.973 19.000 -1.046 0.000 1.198 16 A HN 0.760 8.910 8.150 -0.000 0.000 0.484 17 I N 2.392 122.802 120.570 -0.266 0.000 2.354 17 I HA 0.349 4.519 4.170 -0.000 0.000 0.292 17 I C 0.178 176.128 176.117 -0.278 0.000 0.989 17 I CA -0.331 60.824 61.300 -0.242 0.000 1.188 17 I CB 2.205 40.066 38.000 -0.231 0.000 1.342 17 I HN 0.712 8.922 8.210 -0.000 0.000 0.457 18 T N 4.996 119.401 114.554 -0.250 0.000 2.756 18 T HA 0.656 5.006 4.350 -0.000 0.000 0.290 18 T C -0.387 174.151 174.700 -0.270 0.000 0.985 18 T CA -0.570 61.386 62.100 -0.240 0.000 0.955 18 T CB 1.198 69.967 68.868 -0.165 0.000 0.930 18 T HN 0.297 8.537 8.240 -0.000 0.000 0.451 19 I N 2.390 122.736 120.570 -0.372 0.000 2.530 19 I HA 0.576 4.746 4.170 -0.000 0.000 0.297 19 I C 0.348 176.387 176.117 -0.130 0.000 1.011 19 I CA -1.386 59.690 61.300 -0.374 0.000 1.107 19 I CB 1.964 39.480 38.000 -0.807 0.000 1.285 19 I HN 0.868 9.078 8.210 -0.000 0.000 0.436 20 A N 6.091 128.909 122.820 -0.003 0.000 2.320 20 A HA 0.323 4.643 4.320 -0.000 0.000 0.287 20 A C 1.179 178.958 177.584 0.325 0.000 1.181 20 A CA -0.543 51.590 52.037 0.161 0.000 0.831 20 A CB 0.322 19.399 19.000 0.128 0.000 1.102 20 A HN 0.922 9.072 8.150 -0.000 0.000 0.513 21 R N 2.498 123.259 120.500 0.435 0.000 2.153 21 R HA 0.010 4.350 4.340 -0.000 0.000 0.218 21 R C 0.105 176.623 176.300 0.363 0.000 1.072 21 R CA 0.203 56.568 56.100 0.442 0.000 0.990 21 R CB -0.169 30.283 30.300 0.254 0.000 0.889 21 R HN 0.465 8.735 8.270 -0.000 0.000 0.452 22 F N 3.820 123.861 119.950 0.151 0.000 2.602 22 F HA 0.052 4.579 4.527 -0.000 0.000 0.385 22 F C 0.097 175.974 175.800 0.128 0.000 1.063 22 F CA 0.020 58.091 58.000 0.119 0.000 1.233 22 F CB -0.107 38.959 39.000 0.110 0.000 1.067 22 F HN 0.285 8.585 8.300 -0.000 0.000 0.564 23 N N 2.586 121.617 118.700 0.550 0.000 2.901 23 N HA -0.267 4.473 4.740 -0.000 0.000 0.248 23 N C 1.384 177.047 175.510 0.256 0.000 1.044 23 N CA 1.191 54.386 53.050 0.242 0.000 0.847 23 N CB -1.323 37.160 38.487 -0.006 0.000 1.127 23 N HN 0.848 9.228 8.380 -0.000 0.000 0.562 24 Q N -0.749 119.227 119.800 0.292 0.000 2.234 24 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 24 Q C 1.777 177.917 176.000 0.233 0.000 0.980 24 Q CA 1.478 57.444 55.803 0.272 0.000 0.869 24 Q CB -0.518 28.368 28.738 0.246 0.000 0.912 24 Q HN 0.473 8.743 8.270 -0.000 0.000 0.436 25 F N 0.842 120.855 119.950 0.106 0.000 2.192 25 F HA -0.163 4.364 4.527 -0.000 0.000 0.301 25 F C 1.539 177.377 175.800 0.063 0.000 1.079 25 F CA 1.456 59.500 58.000 0.074 0.000 1.303 25 F CB 0.080 39.118 39.000 0.063 0.000 1.024 25 F HN 0.105 8.405 8.300 -0.000 0.000 0.494 26 I N -0.582 120.164 120.570 0.293 0.000 2.729 26 I HA -0.172 3.998 4.170 -0.000 0.000 0.256 26 I C 1.855 178.017 176.117 0.075 0.000 1.115 26 I CA 0.373 61.775 61.300 0.171 0.000 1.446 26 I CB -0.435 37.670 38.000 0.175 0.000 1.176 26 I HN -0.047 8.163 8.210 -0.000 0.000 0.446 27 N N 1.137 119.897 118.700 0.101 0.000 2.272 27 N HA -0.199 4.541 4.740 -0.000 0.000 0.185 27 N C 1.242 176.791 175.510 0.065 0.000 1.014 27 N CA 1.244 54.335 53.050 0.069 0.000 0.870 27 N CB -0.424 38.129 38.487 0.110 0.000 0.975 27 N HN 0.334 8.714 8.380 -0.000 0.000 0.433 28 D N 0.073 120.529 120.400 0.093 0.000 2.084 28 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 28 D C 1.878 178.184 176.300 0.010 0.000 0.990 28 D CA 0.893 54.943 54.000 0.084 0.000 0.826 28 D CB -0.371 40.447 40.800 0.031 0.000 0.971 28 D HN 0.093 8.463 8.370 -0.000 0.000 0.453 29 S N -0.347 115.332 115.700 -0.035 0.000 2.382 29 S HA -0.109 4.360 4.470 -0.000 0.000 0.228 29 S C 1.910 176.492 174.600 -0.030 0.000 1.027 29 S CA 0.297 58.472 58.200 -0.041 0.000 0.991 29 S CB -0.225 62.941 63.200 -0.056 0.000 0.823 29 S HN 0.039 8.349 8.310 -0.000 0.000 0.469 30 L N 1.314 122.521 121.223 -0.027 0.000 2.013 30 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 30 L C 2.198 179.031 176.870 -0.062 0.000 1.073 30 L CA 1.475 56.288 54.840 -0.044 0.000 0.753 30 L CB -1.050 40.977 42.059 -0.053 0.000 0.890 30 L HN 0.361 8.591 8.230 -0.000 0.000 0.432 31 L N -0.423 120.760 121.223 -0.066 0.000 1.948 31 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 31 L C 2.197 179.036 176.870 -0.050 0.000 1.074 31 L CA 1.919 56.709 54.840 -0.084 0.000 0.753 31 L CB -1.260 40.748 42.059 -0.084 0.000 0.888 31 L HN 0.307 8.537 8.230 -0.000 0.000 0.432 32 D N -0.197 120.189 120.400 -0.025 0.000 2.242 32 D HA -0.257 4.382 4.640 -0.000 0.000 0.190 32 D C 2.024 178.310 176.300 -0.024 0.000 1.012 32 D CA 1.728 55.717 54.000 -0.018 0.000 0.875 32 D CB -0.873 39.918 40.800 -0.015 0.000 0.922 32 D HN 0.575 8.945 8.370 -0.000 0.000 0.448 33 G N 0.560 109.343 108.800 -0.029 0.000 2.459 33 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 33 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 33 G C 1.751 176.632 174.900 -0.032 0.000 1.183 33 G CA 1.896 46.979 45.100 -0.028 0.000 0.776 33 G HN 0.474 8.764 8.290 -0.000 0.000 0.552 34 A N 0.216 123.009 122.820 -0.045 0.000 1.865 34 A HA -0.006 4.313 4.320 -0.000 0.000 0.217 34 A C 2.656 180.214 177.584 -0.044 0.000 1.191 34 A CA 2.456 54.462 52.037 -0.051 0.000 0.623 34 A CB -0.925 18.029 19.000 -0.076 0.000 0.826 34 A HN 0.395 8.545 8.150 -0.000 0.000 0.444 35 V N 0.773 120.660 119.914 -0.045 0.000 2.231 35 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 35 V C 2.339 178.421 176.094 -0.021 0.000 1.054 35 V CA 2.760 65.041 62.300 -0.033 0.000 1.015 35 V CB -1.277 30.531 31.823 -0.025 0.000 0.638 35 V HN 0.783 8.973 8.190 -0.000 0.000 0.444 36 D N 0.405 120.794 120.400 -0.018 0.000 2.126 36 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 36 D C 2.073 178.366 176.300 -0.012 0.000 1.001 36 D CA 1.970 55.963 54.000 -0.012 0.000 0.841 36 D CB -0.295 40.499 40.800 -0.011 0.000 0.949 36 D HN 0.408 8.778 8.370 -0.000 0.000 0.446 37 A N 0.339 123.150 122.820 -0.016 0.000 1.859 37 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 37 A C 2.481 180.058 177.584 -0.012 0.000 1.209 37 A CA 1.955 53.983 52.037 -0.014 0.000 0.639 37 A CB -1.289 17.701 19.000 -0.018 0.000 0.835 37 A HN 0.428 8.578 8.150 -0.000 0.000 0.450 38 L N -0.602 120.611 121.223 -0.016 0.000 1.963 38 L HA -0.283 4.057 4.340 -0.000 0.000 0.220 38 L C 3.144 180.010 176.870 -0.006 0.000 1.076 38 L CA 2.494 57.327 54.840 -0.012 0.000 0.772 38 L CB -1.203 40.846 42.059 -0.017 0.000 0.892 38 L HN 0.770 9.000 8.230 -0.000 0.000 0.435 39 T N -1.954 112.597 114.554 -0.006 0.000 2.612 39 T HA -0.285 4.064 4.350 -0.000 0.000 0.259 39 T C 1.946 176.645 174.700 -0.001 0.000 1.065 39 T CA 1.287 63.386 62.100 -0.002 0.000 1.167 39 T CB -0.536 68.332 68.868 -0.001 0.000 0.863 39 T HN 0.255 8.495 8.240 -0.000 0.000 0.407 40 R N 0.405 120.904 120.500 -0.003 0.000 2.091 40 R HA -0.071 4.269 4.340 -0.000 0.000 0.238 40 R C 2.291 178.590 176.300 -0.002 0.000 1.136 40 R CA 1.739 57.838 56.100 -0.002 0.000 0.959 40 R CB -0.281 30.017 30.300 -0.003 0.000 0.856 40 R HN 0.470 8.740 8.270 -0.000 0.000 0.437 41 I N -0.755 119.814 120.570 -0.003 0.000 2.685 41 I HA 0.062 4.231 4.170 -0.000 0.000 0.251 41 I C 2.207 178.323 176.117 -0.001 0.000 1.102 41 I CA 1.298 62.597 61.300 -0.002 0.000 1.442 41 I CB -1.103 36.895 38.000 -0.004 0.000 1.194 41 I HN 0.360 8.570 8.210 -0.000 0.000 0.448 42 G N -0.436 108.363 108.800 -0.002 0.000 2.985 42 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.209 42 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.209 42 G C 0.793 175.694 174.900 0.001 0.000 1.165 42 G CA 0.091 45.191 45.100 -0.000 0.000 0.776 42 G HN 0.346 8.636 8.290 -0.000 0.000 0.541 43 Q N -1.470 118.331 119.800 0.001 0.000 2.460 43 Q HA -0.166 4.174 4.340 -0.000 0.000 0.248 43 Q C 0.427 176.430 176.000 0.004 0.000 0.847 43 Q CA 0.395 56.200 55.803 0.003 0.000 1.214 43 Q CB -2.203 26.537 28.738 0.003 0.000 1.523 43 Q HN 0.276 8.546 8.270 -0.000 0.000 0.602 44 V N 1.355 121.272 119.914 0.005 0.000 2.585 44 V HA 0.069 4.189 4.120 -0.000 0.000 0.296 44 V C 0.910 177.010 176.094 0.009 0.000 1.035 44 V CA -0.053 62.252 62.300 0.008 0.000 1.084 44 V CB 1.114 32.942 31.823 0.009 0.000 0.953 44 V HN 0.033 8.223 8.190 -0.000 0.000 0.483 45 K N 4.761 125.168 120.400 0.011 0.000 2.383 45 K HA 0.058 4.378 4.320 -0.000 0.000 0.286 45 K C 1.038 177.647 176.600 0.016 0.000 1.051 45 K CA -0.115 56.179 56.287 0.012 0.000 0.974 45 K CB 0.661 33.167 32.500 0.011 0.000 0.968 45 K HN 0.850 9.100 8.250 -0.000 0.000 0.475 46 D N 1.978 122.386 120.400 0.014 0.000 2.358 46 D HA -0.132 4.508 4.640 -0.000 0.000 0.241 46 D C 0.019 176.333 176.300 0.023 0.000 1.094 46 D CA 0.290 54.300 54.000 0.016 0.000 0.907 46 D CB -0.001 40.806 40.800 0.013 0.000 0.893 46 D HN 0.569 8.939 8.370 -0.000 0.000 0.528 47 D N -1.194 119.221 120.400 0.025 0.000 2.398 47 D HA 0.001 4.641 4.640 -0.000 0.000 0.210 47 D C 0.995 177.319 176.300 0.040 0.000 1.094 47 D CA -0.362 53.656 54.000 0.030 0.000 0.839 47 D CB -0.043 40.771 40.800 0.023 0.000 0.963 47 D HN -0.116 8.254 8.370 -0.000 0.000 0.506 48 N N 0.346 119.071 118.700 0.042 0.000 2.280 48 N HA 0.162 4.901 4.740 -0.000 0.000 0.192 48 N C -0.106 175.460 175.510 0.093 0.000 1.109 48 N CA 0.069 53.157 53.050 0.063 0.000 0.855 48 N CB 1.137 39.652 38.487 0.046 0.000 0.974 48 N HN 0.338 8.718 8.380 -0.000 0.000 0.482 49 I N 1.476 122.083 120.570 0.061 0.000 2.315 49 I HA 0.088 4.258 4.170 -0.000 0.000 0.291 49 I C 0.346 176.487 176.117 0.041 0.000 1.006 49 I CA -0.258 61.065 61.300 0.038 0.000 1.265 49 I CB 1.261 39.266 38.000 0.008 0.000 1.387 49 I HN -0.110 8.100 8.210 -0.000 0.000 0.475 50 T N 4.309 118.875 114.554 0.021 0.000 2.841 50 T HA 0.658 5.008 4.350 -0.000 0.000 0.283 50 T C -0.794 173.842 174.700 -0.105 0.000 1.000 50 T CA -0.636 61.465 62.100 0.002 0.000 0.977 50 T CB 1.793 70.723 68.868 0.103 0.000 0.979 50 T HN 0.184 8.424 8.240 -0.000 0.000 0.446 51 V N 4.192 124.057 119.914 -0.081 0.000 2.409 51 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 51 V C -0.461 175.545 176.094 -0.146 0.000 1.020 51 V CA -0.717 61.484 62.300 -0.165 0.000 0.848 51 V CB 1.762 33.492 31.823 -0.154 0.000 0.990 51 V HN 0.904 9.094 8.190 -0.000 0.000 0.430 52 V N 4.435 124.218 119.914 -0.218 0.000 2.326 52 V HA 0.358 4.478 4.120 -0.000 0.000 0.281 52 V C -0.753 175.258 176.094 -0.139 0.000 1.015 52 V CA -0.796 61.439 62.300 -0.109 0.000 0.823 52 V CB 1.153 32.924 31.823 -0.086 0.000 1.009 52 V HN 0.894 9.084 8.190 -0.000 0.000 0.436 53 W N 5.137 126.429 121.300 -0.012 0.000 2.419 53 W HA 0.498 5.157 4.660 -0.001 0.000 0.312 53 W C 0.362 176.885 176.519 0.008 0.000 1.323 53 W CA -0.399 56.946 57.345 0.000 0.000 1.293 53 W CB 0.868 30.332 29.460 0.008 0.000 1.324 53 W HN 0.528 8.708 8.180 -0.000 0.000 0.512 54 V N 3.301 123.330 119.914 0.191 0.000 2.834 54 V HA 0.500 4.620 4.120 -0.000 0.000 0.313 54 V C -1.422 174.791 176.094 0.198 0.000 1.060 54 V CA -2.257 60.136 62.300 0.154 0.000 0.989 54 V CB 1.508 33.381 31.823 0.083 0.000 1.041 54 V HN 0.307 8.497 8.190 -0.000 0.000 0.459 55 P HA 0.054 4.474 4.420 -0.000 0.000 0.210 55 P C 0.751 178.187 177.300 0.226 0.000 1.191 55 P CA 1.567 64.767 63.100 0.167 0.000 0.917 55 P CB -0.050 31.720 31.700 0.117 0.000 0.778 56 G N -1.757 107.180 108.800 0.228 0.000 2.462 56 G HA2 0.428 4.388 3.960 -0.000 0.000 0.319 56 G HA3 0.428 4.388 3.960 -0.000 0.000 0.319 56 G C 1.016 176.047 174.900 0.217 0.000 1.171 56 G CA 0.141 45.418 45.100 0.295 0.000 0.920 56 G HN 0.223 8.513 8.290 -0.000 0.000 0.499 57 A N -0.175 122.758 122.820 0.188 0.000 2.067 57 A HA -0.031 4.288 4.320 -0.000 0.000 0.219 57 A C 1.880 179.537 177.584 0.121 0.000 1.158 57 A CA 1.333 53.429 52.037 0.098 0.000 0.661 57 A CB -0.584 18.436 19.000 0.034 0.000 0.801 57 A HN 0.762 8.912 8.150 -0.000 0.000 0.452 58 Y N 1.510 121.838 120.300 0.045 0.000 2.333 58 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 58 Y C 1.911 177.833 175.900 0.036 0.000 1.144 58 Y CA 1.815 59.935 58.100 0.034 0.000 1.228 58 Y CB 0.112 38.604 38.460 0.053 0.000 0.985 58 Y HN 0.435 8.715 8.280 -0.000 0.000 0.542 59 E N -0.074 120.149 120.200 0.039 0.000 2.371 59 E HA -0.096 4.253 4.350 -0.000 0.000 0.194 59 E C 2.332 178.892 176.600 -0.067 0.000 1.012 59 E CA 0.448 56.825 56.400 -0.038 0.000 0.860 59 E CB -0.540 29.193 29.700 0.054 0.000 0.811 59 E HN 0.515 8.875 8.360 -0.000 0.000 0.502 60 L N 1.049 122.243 121.223 -0.048 0.000 2.021 60 L HA -0.205 4.134 4.340 -0.000 0.000 0.215 60 L C -0.448 176.382 176.870 -0.068 0.000 1.074 60 L CA 1.900 56.706 54.840 -0.056 0.000 0.760 60 L CB -1.856 40.169 42.059 -0.057 0.000 0.889 60 L HN 0.141 8.371 8.230 -0.000 0.000 0.433 61 P HA -0.229 4.191 4.420 -0.000 0.000 0.210 61 P C 1.997 179.254 177.300 -0.072 0.000 1.189 61 P CA 1.318 64.372 63.100 -0.077 0.000 0.920 61 P CB -0.031 31.602 31.700 -0.111 0.000 0.782 62 L N -1.013 120.156 121.223 -0.090 0.000 2.034 62 L HA -0.321 4.018 4.340 -0.000 0.000 0.217 62 L C 2.234 179.081 176.870 -0.037 0.000 1.077 62 L CA 2.427 57.231 54.840 -0.060 0.000 0.769 62 L CB -1.105 40.918 42.059 -0.060 0.000 0.890 62 L HN -0.022 8.208 8.230 -0.000 0.000 0.435 63 A N -0.585 122.212 122.820 -0.039 0.000 1.865 63 A HA -0.277 4.042 4.320 -0.000 0.000 0.217 63 A C 2.330 179.888 177.584 -0.044 0.000 1.191 63 A CA 2.666 54.684 52.037 -0.032 0.000 0.623 63 A CB -1.113 17.866 19.000 -0.033 0.000 0.826 63 A HN 0.619 8.769 8.150 -0.000 0.000 0.444 64 T N -1.806 112.714 114.554 -0.056 0.000 2.867 64 T HA -0.174 4.175 4.350 -0.000 0.000 0.268 64 T C 1.749 176.431 174.700 -0.029 0.000 1.057 64 T CA 1.685 63.750 62.100 -0.059 0.000 1.136 64 T CB -0.377 68.453 68.868 -0.062 0.000 0.874 64 T HN 0.628 8.868 8.240 -0.000 0.000 0.466 65 E N 1.361 121.548 120.200 -0.023 0.000 2.033 65 E HA -0.178 4.171 4.350 -0.000 0.000 0.199 65 E C 2.524 179.129 176.600 0.008 0.000 1.011 65 E CA 1.352 57.747 56.400 -0.008 0.000 0.815 65 E CB -0.679 29.012 29.700 -0.015 0.000 0.755 65 E HN 0.641 9.001 8.360 -0.000 0.000 0.451 66 A N 1.407 124.232 122.820 0.008 0.000 1.896 66 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 66 A C 2.312 179.930 177.584 0.057 0.000 1.206 66 A CA 2.015 54.068 52.037 0.027 0.000 0.647 66 A CB -1.053 17.962 19.000 0.024 0.000 0.828 66 A HN 0.396 8.546 8.150 -0.000 0.000 0.455 67 L N -1.317 119.938 121.223 0.054 0.000 2.083 67 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 67 L C 3.067 180.049 176.870 0.187 0.000 1.083 67 L CA 1.188 56.104 54.840 0.126 0.000 0.752 67 L CB -0.665 41.358 42.059 -0.062 0.000 0.899 67 L HN 0.505 8.735 8.230 -0.000 0.000 0.433 68 A N -0.302 122.573 122.820 0.091 0.000 1.898 68 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 68 A C 2.305 179.929 177.584 0.066 0.000 1.183 68 A CA 0.939 53.026 52.037 0.083 0.000 0.622 68 A CB -0.182 18.842 19.000 0.040 0.000 0.824 68 A HN 0.175 8.325 8.150 -0.000 0.000 0.444 69 K N 0.382 120.811 120.400 0.048 0.000 2.147 69 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 69 K C 2.258 178.878 176.600 0.033 0.000 1.049 69 K CA 1.344 57.650 56.287 0.032 0.000 0.936 69 K CB -0.669 31.845 32.500 0.023 0.000 0.722 69 K HN 0.514 8.764 8.250 -0.000 0.000 0.446 70 S N 0.097 115.829 115.700 0.053 0.000 2.402 70 S HA -0.176 4.294 4.470 -0.000 0.000 0.233 70 S C 1.659 176.258 174.600 -0.002 0.000 1.030 70 S CA 2.125 60.347 58.200 0.037 0.000 1.003 70 S CB -0.420 62.829 63.200 0.083 0.000 0.813 70 S HN 0.557 8.867 8.310 -0.000 0.000 0.477 71 G N -0.058 108.751 108.800 0.015 0.000 2.220 71 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.269 71 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.269 71 G C 1.037 175.890 174.900 -0.079 0.000 0.977 71 G CA 1.220 46.312 45.100 -0.014 0.000 0.634 71 G HN 1.164 9.454 8.290 -0.000 0.000 0.539 72 K N -1.038 119.249 120.400 -0.187 0.000 2.362 72 K HA 0.385 4.705 4.320 -0.000 0.000 0.200 72 K C 0.796 177.037 176.600 -0.597 0.000 1.046 72 K CA 1.526 57.538 56.287 -0.460 0.000 0.952 72 K CB -0.298 31.779 32.500 -0.703 0.000 0.753 72 K HN 0.744 8.994 8.250 -0.000 0.000 0.466 73 Y N -0.617 119.678 120.300 -0.008 0.000 2.524 73 Y HA 0.332 4.882 4.550 -0.000 0.000 0.344 73 Y C 0.663 176.557 175.900 -0.010 0.000 1.012 73 Y CA -1.490 56.604 58.100 -0.010 0.000 1.068 73 Y CB 2.201 40.653 38.460 -0.014 0.000 1.249 73 Y HN 0.017 8.297 8.280 -0.000 0.000 0.468 74 D N 1.073 121.564 120.400 0.152 0.000 2.333 74 D HA 0.307 4.946 4.640 -0.000 0.000 0.208 74 D C 0.045 176.384 176.300 0.066 0.000 0.984 74 D CA 0.769 54.815 54.000 0.078 0.000 0.873 74 D CB 0.581 41.412 40.800 0.051 0.000 0.935 74 D HN 0.538 8.908 8.370 -0.000 0.000 0.521 75 A N -0.074 122.793 122.820 0.077 0.000 2.590 75 A HA 0.458 4.778 4.320 -0.000 0.000 0.294 75 A C -1.552 176.028 177.584 -0.006 0.000 1.046 75 A CA -0.612 51.444 52.037 0.032 0.000 0.684 75 A CB 1.201 20.211 19.000 0.016 0.000 1.279 75 A HN -0.112 8.038 8.150 -0.000 0.000 0.415 76 V N 1.151 121.044 119.914 -0.035 0.000 2.448 76 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 76 V C -0.296 175.751 176.094 -0.078 0.000 1.025 76 V CA -0.664 61.581 62.300 -0.092 0.000 0.859 76 V CB 1.640 33.400 31.823 -0.105 0.000 0.988 76 V HN 0.768 8.958 8.190 -0.000 0.000 0.431 77 V N 4.059 123.910 119.914 -0.105 0.000 2.383 77 V HA 0.650 4.770 4.120 -0.000 0.000 0.275 77 V C 0.573 176.586 176.094 -0.133 0.000 1.036 77 V CA -0.381 61.859 62.300 -0.101 0.000 0.889 77 V CB 1.427 33.190 31.823 -0.101 0.000 0.985 77 V HN 0.983 9.173 8.190 -0.000 0.000 0.459 78 A N 6.644 129.389 122.820 -0.126 0.000 2.253 78 A HA 0.768 5.088 4.320 -0.000 0.000 0.316 78 A C -0.888 176.570 177.584 -0.210 0.000 1.327 78 A CA -0.362 51.580 52.037 -0.158 0.000 0.917 78 A CB 0.198 19.123 19.000 -0.125 0.000 1.162 78 A HN 0.609 8.759 8.150 -0.000 0.000 0.535 79 L N 2.402 123.500 121.223 -0.208 0.000 2.322 79 L HA 0.863 5.203 4.340 -0.000 0.000 0.281 79 L C 0.584 177.345 176.870 -0.181 0.000 1.014 79 L CA 0.196 54.912 54.840 -0.206 0.000 0.815 79 L CB 1.492 43.430 42.059 -0.203 0.000 1.247 79 L HN 0.934 9.164 8.230 -0.000 0.000 0.421 80 G N 1.085 109.781 108.800 -0.174 0.000 2.523 80 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 80 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 80 G C -1.580 173.254 174.900 -0.109 0.000 1.450 80 G CA -0.444 44.588 45.100 -0.114 0.000 0.790 80 G HN 0.357 8.647 8.290 -0.000 0.000 0.496 81 T N -0.099 114.415 114.554 -0.067 0.000 2.841 81 T HA 0.607 4.957 4.350 -0.000 0.000 0.283 81 T C -0.816 173.839 174.700 -0.075 0.000 1.000 81 T CA -0.339 61.727 62.100 -0.056 0.000 0.977 81 T CB 1.771 70.626 68.868 -0.023 0.000 0.979 81 T HN 0.647 8.887 8.240 -0.000 0.000 0.446 82 V N 5.082 124.980 119.914 -0.026 0.000 2.398 82 V HA 0.446 4.566 4.120 -0.000 0.000 0.282 82 V C -0.312 175.891 176.094 0.182 0.000 1.014 82 V CA -0.722 61.583 62.300 0.008 0.000 0.838 82 V CB 0.920 32.712 31.823 -0.051 0.000 1.018 82 V HN 0.786 8.976 8.190 -0.000 0.000 0.432 83 I N 3.831 124.466 120.570 0.108 0.000 2.396 83 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 83 I C 0.756 176.951 176.117 0.129 0.000 0.999 83 I CA -0.545 60.815 61.300 0.101 0.000 1.310 83 I CB 1.244 39.245 38.000 0.002 0.000 1.404 83 I HN 0.554 8.764 8.210 -0.000 0.000 0.496 84 R N 4.096 124.514 120.500 -0.137 0.000 2.489 84 R HA 0.324 4.663 4.340 -0.000 0.000 0.287 84 R C 0.168 176.388 176.300 -0.133 0.000 1.053 84 R CA 0.156 56.017 56.100 -0.399 0.000 1.036 84 R CB 0.617 30.352 30.300 -0.942 0.000 0.966 84 R HN 0.880 9.150 8.270 -0.000 0.000 0.432 85 G N 1.395 110.183 108.800 -0.021 0.000 2.990 85 G HA2 0.323 4.283 3.960 -0.000 0.000 0.208 85 G HA3 0.323 4.283 3.960 -0.000 0.000 0.208 85 G C 0.568 175.466 174.900 -0.002 0.000 1.334 85 G CA -0.295 44.813 45.100 0.013 0.000 1.024 85 G HN 0.676 8.966 8.290 -0.000 0.000 0.574 86 G N -1.135 107.676 108.800 0.018 0.000 2.484 86 G HA2 0.252 4.212 3.960 -0.000 0.000 0.218 86 G HA3 0.252 4.212 3.960 -0.000 0.000 0.218 86 G C 0.984 175.903 174.900 0.031 0.000 1.130 86 G CA 1.723 46.830 45.100 0.012 0.000 0.784 86 G HN 0.964 9.254 8.290 -0.000 0.000 0.543 87 T N -3.703 110.891 114.554 0.066 0.000 2.937 87 T HA 0.629 4.978 4.350 -0.000 0.000 0.283 87 T C 1.051 175.831 174.700 0.133 0.000 1.012 87 T CA 0.074 62.233 62.100 0.097 0.000 0.997 87 T CB 1.950 70.888 68.868 0.116 0.000 1.136 87 T HN 0.202 8.442 8.240 -0.000 0.000 0.551 88 A N -0.479 122.425 122.820 0.141 0.000 2.276 88 A HA 0.088 4.408 4.320 -0.000 0.000 0.212 88 A C 1.809 179.476 177.584 0.138 0.000 1.230 88 A CA 0.267 52.367 52.037 0.105 0.000 0.844 88 A CB -1.462 17.567 19.000 0.050 0.000 0.860 88 A HN 1.050 9.200 8.150 -0.000 0.000 0.486 89 H N -0.711 118.452 119.070 0.154 0.000 2.352 89 H HA -0.238 4.318 4.556 -0.000 0.000 0.299 89 H C 1.750 177.150 175.328 0.119 0.000 1.097 89 H CA 2.207 58.361 56.048 0.176 0.000 1.311 89 H CB -0.247 29.596 29.762 0.134 0.000 1.377 89 H HN 0.619 8.899 8.280 -0.000 0.000 0.504 90 F N 1.921 121.874 119.950 0.004 0.000 2.087 90 F HA -0.276 4.251 4.527 -0.001 0.000 0.299 90 F C 2.452 178.159 175.800 -0.155 0.000 1.100 90 F CA 2.223 60.182 58.000 -0.069 0.000 1.226 90 F CB -0.349 38.631 39.000 -0.032 0.000 0.983 90 F HN 0.160 8.460 8.300 -0.000 0.000 0.479 91 E N -0.494 119.579 120.200 -0.213 0.000 2.058 91 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 91 E C 1.960 178.257 176.600 -0.506 0.000 0.997 91 E CA 2.186 58.314 56.400 -0.453 0.000 0.801 91 E CB -0.516 28.837 29.700 -0.578 0.000 0.746 91 E HN 0.641 9.001 8.360 -0.000 0.000 0.450 92 Y N -1.156 119.030 120.300 -0.189 0.000 2.365 92 Y HA -0.013 4.537 4.550 -0.000 0.000 0.293 92 Y C 2.087 177.877 175.900 -0.182 0.000 1.119 92 Y CA 0.376 58.379 58.100 -0.162 0.000 1.203 92 Y CB -0.456 37.913 38.460 -0.153 0.000 1.026 92 Y HN -0.075 8.205 8.280 -0.000 0.000 0.549 93 V N 0.108 119.899 119.914 -0.204 0.000 2.216 93 V HA -0.307 3.812 4.120 -0.000 0.000 0.243 93 V C 2.570 178.622 176.094 -0.070 0.000 1.044 93 V CA 1.998 64.217 62.300 -0.135 0.000 0.995 93 V CB -1.422 30.250 31.823 -0.251 0.000 0.633 93 V HN 0.390 8.580 8.190 -0.000 0.000 0.446 94 A N 0.310 122.967 122.820 -0.271 0.000 2.024 94 A HA -0.116 4.203 4.320 -0.000 0.000 0.220 94 A C 2.286 179.809 177.584 -0.101 0.000 1.164 94 A CA 2.102 54.003 52.037 -0.226 0.000 0.643 94 A CB -1.178 17.514 19.000 -0.514 0.000 0.806 94 A HN 0.589 8.739 8.150 -0.000 0.000 0.451 95 G N -0.570 108.159 108.800 -0.119 0.000 2.454 95 G HA2 0.097 4.056 3.960 -0.000 0.000 0.214 95 G HA3 0.097 4.056 3.960 -0.000 0.000 0.214 95 G C 1.543 176.461 174.900 0.031 0.000 1.217 95 G CA 0.952 46.027 45.100 -0.042 0.000 0.799 95 G HN 0.748 9.038 8.290 -0.000 0.000 0.538 96 G N 0.607 109.471 108.800 0.106 0.000 2.527 96 G HA2 0.122 4.081 3.960 -0.000 0.000 0.219 96 G HA3 0.122 4.081 3.960 -0.000 0.000 0.219 96 G C 1.649 176.581 174.900 0.054 0.000 1.117 96 G CA 1.566 46.748 45.100 0.135 0.000 0.759 96 G HN 0.698 8.988 8.290 -0.000 0.000 0.556 97 A N 0.218 123.083 122.820 0.076 0.000 1.920 97 A HA 0.247 4.567 4.320 -0.000 0.000 0.209 97 A C 2.533 180.208 177.584 0.152 0.000 1.229 97 A CA 1.561 53.645 52.037 0.078 0.000 0.671 97 A CB -0.694 18.362 19.000 0.094 0.000 0.886 97 A HN 0.380 8.530 8.150 -0.000 0.000 0.461 98 S N 0.598 116.399 115.700 0.168 0.000 2.359 98 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 98 S C 1.745 176.316 174.600 -0.049 0.000 1.035 98 S CA 2.131 60.353 58.200 0.036 0.000 1.018 98 S CB -0.646 62.422 63.200 -0.220 0.000 0.876 98 S HN 0.699 9.009 8.310 -0.000 0.000 0.448 99 N N 0.331 119.011 118.700 -0.034 0.000 2.207 99 N HA 0.096 4.836 4.740 -0.000 0.000 0.182 99 N C 2.062 177.560 175.510 -0.021 0.000 1.020 99 N CA 0.724 53.751 53.050 -0.038 0.000 0.858 99 N CB -0.619 37.853 38.487 -0.025 0.000 0.991 99 N HN 0.486 8.866 8.380 -0.000 0.000 0.427 100 G N 1.839 110.631 108.800 -0.015 0.000 2.553 100 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.218 100 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.218 100 G C 1.424 176.316 174.900 -0.015 0.000 1.195 100 G CA 0.746 45.827 45.100 -0.031 0.000 0.779 100 G HN 0.130 8.420 8.290 -0.000 0.000 0.577 101 L N 0.714 121.947 121.223 0.017 0.000 2.012 101 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 101 L C 3.465 180.349 176.870 0.024 0.000 1.073 101 L CA 1.175 56.039 54.840 0.039 0.000 0.748 101 L CB -0.471 41.663 42.059 0.124 0.000 0.891 101 L HN 0.336 8.566 8.230 -0.000 0.000 0.431 102 A N -1.091 121.732 122.820 0.005 0.000 1.933 102 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 102 A C 2.536 180.110 177.584 -0.018 0.000 1.175 102 A CA 2.095 54.119 52.037 -0.021 0.000 0.628 102 A CB -0.672 18.289 19.000 -0.065 0.000 0.814 102 A HN 0.385 8.535 8.150 -0.000 0.000 0.444 103 S N -0.671 115.018 115.700 -0.018 0.000 2.348 103 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 103 S C 1.944 176.538 174.600 -0.010 0.000 1.033 103 S CA 1.573 59.764 58.200 -0.015 0.000 1.010 103 S CB -0.592 62.598 63.200 -0.017 0.000 0.891 103 S HN 0.312 8.622 8.310 -0.000 0.000 0.442 104 V N 2.516 122.424 119.914 -0.010 0.000 2.250 104 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 104 V C 2.866 178.959 176.094 -0.001 0.000 1.060 104 V CA 2.192 64.489 62.300 -0.006 0.000 1.030 104 V CB -1.505 30.313 31.823 -0.009 0.000 0.643 104 V HN 0.647 8.837 8.190 -0.000 0.000 0.445 105 A N -0.827 121.993 122.820 0.001 0.000 1.892 105 A HA -0.366 3.953 4.320 -0.000 0.000 0.218 105 A C 2.273 179.857 177.584 0.001 0.000 1.188 105 A CA 2.487 54.526 52.037 0.003 0.000 0.631 105 A CB -0.673 18.330 19.000 0.006 0.000 0.822 105 A HN 0.679 8.829 8.150 -0.000 0.000 0.447 106 Q N -0.798 118.999 119.800 -0.004 0.000 2.170 106 Q HA -0.223 4.116 4.340 -0.000 0.000 0.203 106 Q C 1.068 177.066 176.000 -0.003 0.000 0.976 106 Q CA 1.874 57.674 55.803 -0.006 0.000 0.858 106 Q CB -0.125 28.607 28.738 -0.010 0.000 0.907 106 Q HN 0.638 8.908 8.270 -0.000 0.000 0.433 107 D N -0.171 120.227 120.400 -0.003 0.000 2.149 107 D HA -0.093 4.546 4.640 -0.000 0.000 0.206 107 D C 2.015 178.316 176.300 0.002 0.000 0.967 107 D CA 1.545 55.544 54.000 -0.001 0.000 0.848 107 D CB -0.282 40.516 40.800 -0.002 0.000 0.998 107 D HN 0.342 8.712 8.370 -0.000 0.000 0.474 108 S N -0.470 115.233 115.700 0.004 0.000 2.522 108 S HA 0.154 4.624 4.470 -0.000 0.000 0.227 108 S C 1.906 176.512 174.600 0.010 0.000 0.986 108 S CA 1.008 59.213 58.200 0.009 0.000 0.929 108 S CB -0.082 63.126 63.200 0.014 0.000 0.769 108 S HN 0.330 8.640 8.310 -0.000 0.000 0.529 109 G N 0.486 109.290 108.800 0.007 0.000 2.196 109 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.268 109 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.268 109 G C 0.148 175.054 174.900 0.011 0.000 0.975 109 G CA 0.423 45.527 45.100 0.007 0.000 0.648 109 G HN 0.794 9.084 8.290 -0.000 0.000 0.538 110 V N 1.958 121.881 119.914 0.015 0.000 2.583 110 V HA 0.405 4.524 4.120 -0.000 0.000 0.287 110 V C -1.477 174.626 176.094 0.015 0.000 1.051 110 V CA -1.408 60.904 62.300 0.021 0.000 1.010 110 V CB 1.342 33.184 31.823 0.031 0.000 0.988 110 V HN 0.103 8.293 8.190 -0.000 0.000 0.478 111 P HA 0.211 4.631 4.420 -0.000 0.000 0.271 111 P C -0.858 176.448 177.300 0.010 0.000 1.220 111 P CA 0.017 63.124 63.100 0.012 0.000 0.768 111 P CB 0.617 32.324 31.700 0.011 0.000 0.848 112 V N 3.038 122.960 119.914 0.014 0.000 2.409 112 V HA 0.580 4.700 4.120 -0.000 0.000 0.291 112 V C 0.244 176.360 176.094 0.038 0.000 1.020 112 V CA -0.939 61.370 62.300 0.016 0.000 0.848 112 V CB 1.465 33.300 31.823 0.021 0.000 0.990 112 V HN 0.601 8.791 8.190 -0.000 0.000 0.430 113 A N 4.574 127.407 122.820 0.023 0.000 2.309 113 A HA 0.626 4.946 4.320 -0.000 0.000 0.290 113 A C -0.601 177.023 177.584 0.068 0.000 1.206 113 A CA -0.252 51.809 52.037 0.040 0.000 0.850 113 A CB -0.004 18.995 19.000 -0.001 0.000 1.118 113 A HN 0.788 8.938 8.150 -0.000 0.000 0.523 114 F N 3.835 123.764 119.950 -0.036 0.000 2.567 114 F HA 0.465 4.992 4.527 -0.001 0.000 0.352 114 F C 1.061 176.841 175.800 -0.034 0.000 1.229 114 F CA -0.281 57.697 58.000 -0.037 0.000 1.228 114 F CB 0.295 39.276 39.000 -0.032 0.000 1.568 114 F HN 0.506 8.806 8.300 -0.000 0.000 0.634 115 G N 5.132 113.735 108.800 -0.329 0.000 4.198 115 G HA2 0.445 4.404 3.960 -0.000 0.000 0.282 115 G HA3 0.445 4.404 3.960 -0.000 0.000 0.282 115 G C -1.153 173.484 174.900 -0.437 0.000 1.262 115 G CA -0.294 44.634 45.100 -0.287 0.000 1.473 115 G HN 0.347 8.637 8.290 -0.000 0.000 0.624 116 V N 1.789 121.222 119.914 -0.802 0.000 2.378 116 V HA 0.363 4.483 4.120 -0.000 0.000 0.288 116 V C 0.390 176.287 176.094 -0.329 0.000 1.016 116 V CA -0.970 60.944 62.300 -0.643 0.000 0.840 116 V CB 1.481 32.752 31.823 -0.919 0.000 0.994 116 V HN 0.297 8.487 8.190 -0.000 0.000 0.431 117 L N 4.699 125.833 121.223 -0.150 0.000 2.453 117 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 117 L C 0.511 177.398 176.870 0.029 0.000 1.182 117 L CA 0.283 55.106 54.840 -0.029 0.000 0.858 117 L CB 0.998 43.050 42.059 -0.012 0.000 1.120 117 L HN 0.833 9.063 8.230 -0.000 0.000 0.474 118 T N -1.448 113.173 114.554 0.111 0.000 3.226 118 T HA 0.340 4.690 4.350 -0.000 0.000 0.378 118 T C -0.041 174.810 174.700 0.251 0.000 1.380 118 T CA -0.840 61.392 62.100 0.220 0.000 1.396 118 T CB 0.622 69.621 68.868 0.218 0.000 1.044 118 T HN 0.671 8.911 8.240 -0.000 0.000 0.586 119 T N -0.827 113.840 114.554 0.188 0.000 2.922 119 T HA 0.571 4.921 4.350 -0.000 0.000 0.281 119 T C 0.571 175.242 174.700 -0.049 0.000 1.005 119 T CA -0.828 61.311 62.100 0.066 0.000 0.982 119 T CB 1.833 70.722 68.868 0.035 0.000 1.158 119 T HN 0.141 8.381 8.240 -0.000 0.000 0.566 120 E N 0.254 120.397 120.200 -0.095 0.000 2.307 120 E HA 0.174 4.524 4.350 -0.000 0.000 0.195 120 E C 0.815 177.346 176.600 -0.115 0.000 0.975 120 E CA 0.344 56.641 56.400 -0.171 0.000 0.878 120 E CB 0.368 29.986 29.700 -0.136 0.000 0.845 120 E HN 0.767 9.127 8.360 -0.000 0.000 0.488 121 S N -0.651 115.011 115.700 -0.063 0.000 2.627 121 S HA 0.385 4.855 4.470 -0.000 0.000 0.283 121 S C 0.767 175.353 174.600 -0.023 0.000 1.127 121 S CA -0.705 57.468 58.200 -0.044 0.000 0.863 121 S CB 1.063 64.241 63.200 -0.036 0.000 1.121 121 S HN -0.150 8.160 8.310 -0.000 0.000 0.479 122 I N 1.189 121.745 120.570 -0.023 0.000 2.286 122 I HA -0.068 4.101 4.170 -0.000 0.000 0.248 122 I C 2.662 178.780 176.117 0.002 0.000 1.115 122 I CA 1.762 63.053 61.300 -0.014 0.000 1.392 122 I CB -0.890 37.087 38.000 -0.039 0.000 1.065 122 I HN 0.955 9.165 8.210 -0.000 0.000 0.418 123 E N 1.221 121.418 120.200 -0.004 0.000 2.065 123 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 123 E C 2.156 178.764 176.600 0.014 0.000 1.016 123 E CA 1.990 58.393 56.400 0.005 0.000 0.818 123 E CB -0.309 29.389 29.700 -0.003 0.000 0.749 123 E HN 0.583 8.943 8.360 -0.000 0.000 0.453 124 Q N -0.505 119.300 119.800 0.007 0.000 2.119 124 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 124 Q C 2.265 178.278 176.000 0.023 0.000 0.972 124 Q CA 1.258 57.069 55.803 0.012 0.000 0.847 124 Q CB -0.219 28.522 28.738 0.005 0.000 0.903 124 Q HN 0.444 8.714 8.270 -0.000 0.000 0.433 125 A N 1.418 124.255 122.820 0.027 0.000 1.883 125 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 125 A C 2.027 179.641 177.584 0.050 0.000 1.186 125 A CA 1.266 53.325 52.037 0.038 0.000 0.624 125 A CB -0.653 18.372 19.000 0.042 0.000 0.822 125 A HN 0.300 8.450 8.150 -0.000 0.000 0.444 126 I N 0.010 120.619 120.570 0.064 0.000 2.335 126 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 126 I C 2.148 178.294 176.117 0.048 0.000 1.129 126 I CA 1.674 63.020 61.300 0.077 0.000 1.402 126 I CB -1.623 36.432 38.000 0.092 0.000 1.069 126 I HN 0.479 8.689 8.210 -0.000 0.000 0.424 127 E N 0.798 121.019 120.200 0.036 0.000 2.204 127 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 127 E C 1.930 178.543 176.600 0.021 0.000 0.989 127 E CA 0.831 57.246 56.400 0.025 0.000 0.824 127 E CB 0.005 29.717 29.700 0.020 0.000 0.756 127 E HN 0.494 8.854 8.360 -0.000 0.000 0.477 128 R N -0.558 119.955 120.500 0.022 0.000 2.397 128 R HA 0.236 4.575 4.340 -0.000 0.000 0.241 128 R C 0.734 177.040 176.300 0.010 0.000 0.914 128 R CA 0.186 56.296 56.100 0.016 0.000 1.071 128 R CB 0.920 31.230 30.300 0.017 0.000 1.116 128 R HN -0.078 8.192 8.270 -0.000 0.000 0.524 129 A N 0.659 123.489 122.820 0.016 0.000 2.684 129 A HA 0.461 4.780 4.320 -0.000 0.000 0.288 129 A C 0.735 178.321 177.584 0.003 0.000 1.337 129 A CA 0.162 52.204 52.037 0.009 0.000 0.946 129 A CB 0.025 19.039 19.000 0.023 0.000 1.093 129 A HN 0.292 8.442 8.150 -0.000 0.000 0.543 130 G N -0.561 108.241 108.800 0.003 0.000 2.245 130 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.130 130 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.130 130 G C 0.229 175.132 174.900 0.005 0.000 1.040 130 G CA 0.561 45.660 45.100 -0.001 0.000 0.713 130 G HN 1.384 9.674 8.290 -0.000 0.000 0.488 131 T N -3.233 111.327 114.554 0.010 0.000 2.442 131 T HA 0.517 4.867 4.350 -0.000 0.000 0.196 131 T C 1.568 176.274 174.700 0.010 0.000 0.744 131 T CA 0.631 62.738 62.100 0.012 0.000 1.320 131 T CB 0.413 69.292 68.868 0.019 0.000 1.899 131 T HN 0.069 8.309 8.240 -0.000 0.000 0.464 132 K N 1.418 121.825 120.400 0.012 0.000 2.052 132 K HA -0.078 4.242 4.320 -0.000 0.000 0.215 132 K C 1.832 178.437 176.600 0.009 0.000 1.053 132 K CA 1.851 58.144 56.287 0.010 0.000 0.934 132 K CB -0.634 31.872 32.500 0.011 0.000 0.717 132 K HN 0.603 8.853 8.250 -0.000 0.000 0.450 133 A N 1.075 123.902 122.820 0.011 0.000 2.797 133 A HA 0.418 4.738 4.320 -0.000 0.000 0.287 133 A C 0.697 178.286 177.584 0.009 0.000 1.369 133 A CA 0.354 52.398 52.037 0.011 0.000 0.968 133 A CB -0.699 18.309 19.000 0.013 0.000 1.069 133 A HN 0.451 8.601 8.150 -0.000 0.000 0.571 134 G N 0.392 109.196 108.800 0.007 0.000 2.562 134 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.250 134 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.250 134 G C -0.228 174.673 174.900 0.001 0.000 1.269 134 G CA 0.039 45.141 45.100 0.003 0.000 0.919 134 G HN 0.827 9.117 8.290 -0.000 0.000 0.574 135 N N 0.461 119.159 118.700 -0.003 0.000 2.617 135 N HA 0.265 5.005 4.740 -0.000 0.000 0.263 135 N C 1.127 176.628 175.510 -0.015 0.000 1.074 135 N CA -0.477 52.567 53.050 -0.009 0.000 0.841 135 N CB 1.124 39.603 38.487 -0.013 0.000 1.221 135 N HN 0.560 8.940 8.380 -0.000 0.000 0.529 136 K N 1.043 121.434 120.400 -0.016 0.000 2.286 136 K HA -0.105 4.214 4.320 -0.000 0.000 0.203 136 K C 1.465 178.041 176.600 -0.041 0.000 1.045 136 K CA 1.204 57.477 56.287 -0.022 0.000 0.935 136 K CB 0.085 32.570 32.500 -0.025 0.000 0.737 136 K HN 0.606 8.856 8.250 -0.000 0.000 0.460 137 G N 1.101 109.873 108.800 -0.046 0.000 2.484 137 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.215 137 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.215 137 G C 1.612 176.483 174.900 -0.048 0.000 1.219 137 G CA 1.020 46.084 45.100 -0.060 0.000 0.791 137 G HN 0.358 8.648 8.290 -0.000 0.000 0.550 138 A N 0.526 123.324 122.820 -0.035 0.000 1.978 138 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 138 A C 2.170 179.741 177.584 -0.021 0.000 1.170 138 A CA 2.165 54.186 52.037 -0.027 0.000 0.636 138 A CB -0.467 18.521 19.000 -0.020 0.000 0.810 138 A HN 0.554 8.704 8.150 -0.000 0.000 0.448 139 E N -0.149 120.040 120.200 -0.017 0.000 2.047 139 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 139 E C 2.129 178.724 176.600 -0.009 0.000 0.987 139 E CA 0.993 57.388 56.400 -0.009 0.000 0.799 139 E CB -0.270 29.429 29.700 -0.002 0.000 0.752 139 E HN 0.525 8.885 8.360 -0.000 0.000 0.449 140 A N 1.258 124.066 122.820 -0.019 0.000 1.933 140 A HA -0.073 4.246 4.320 -0.000 0.000 0.218 140 A C 2.404 179.973 177.584 -0.024 0.000 1.175 140 A CA 1.718 53.743 52.037 -0.020 0.000 0.628 140 A CB -0.767 18.204 19.000 -0.048 0.000 0.814 140 A HN 0.424 8.574 8.150 -0.000 0.000 0.444 141 A N -0.578 122.221 122.820 -0.034 0.000 1.883 141 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 141 A C 2.030 179.603 177.584 -0.019 0.000 1.186 141 A CA 1.799 53.817 52.037 -0.033 0.000 0.624 141 A CB -0.547 18.431 19.000 -0.037 0.000 0.822 141 A HN 0.396 8.546 8.150 -0.000 0.000 0.444 142 L N 0.357 121.573 121.223 -0.013 0.000 2.027 142 L HA -0.125 4.214 4.340 -0.000 0.000 0.206 142 L C 2.997 179.866 176.870 -0.002 0.000 1.074 142 L CA 2.564 57.400 54.840 -0.007 0.000 0.745 142 L CB -1.345 40.711 42.059 -0.005 0.000 0.898 142 L HN 0.659 8.889 8.230 -0.000 0.000 0.433 143 T N -3.522 111.033 114.554 0.001 0.000 2.881 143 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 143 T C 1.881 176.584 174.700 0.005 0.000 1.068 143 T CA 0.970 63.074 62.100 0.006 0.000 1.131 143 T CB -0.490 68.387 68.868 0.014 0.000 0.871 143 T HN 0.247 8.487 8.240 -0.000 0.000 0.479 144 A N 2.249 125.069 122.820 -0.000 0.000 1.832 144 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 144 A C 2.420 180.005 177.584 0.001 0.000 1.200 144 A CA 1.447 53.483 52.037 -0.002 0.000 0.610 144 A CB -1.031 17.962 19.000 -0.012 0.000 0.842 144 A HN 0.506 8.656 8.150 -0.000 0.000 0.444 145 L N -0.733 120.489 121.223 -0.001 0.000 1.978 145 L HA -0.304 4.036 4.340 -0.000 0.000 0.218 145 L C 2.722 179.594 176.870 0.003 0.000 1.075 145 L CA 2.241 57.083 54.840 0.002 0.000 0.767 145 L CB -0.810 41.249 42.059 0.000 0.000 0.890 145 L HN 0.634 8.864 8.230 -0.000 0.000 0.434 146 E N -0.281 119.920 120.200 0.003 0.000 2.114 146 E HA -0.291 4.058 4.350 -0.000 0.000 0.199 146 E C 2.348 178.950 176.600 0.004 0.000 1.008 146 E CA 1.552 57.954 56.400 0.003 0.000 0.810 146 E CB 0.037 29.739 29.700 0.003 0.000 0.739 146 E HN 0.292 8.652 8.360 -0.000 0.000 0.456 147 M N 0.343 119.946 119.600 0.005 0.000 2.080 147 M HA -0.163 4.316 4.480 -0.000 0.000 0.260 147 M C 2.357 178.661 176.300 0.007 0.000 1.068 147 M CA 1.283 56.587 55.300 0.006 0.000 1.109 147 M CB -0.849 31.755 32.600 0.007 0.000 1.342 147 M HN 0.262 8.552 8.290 -0.000 0.000 0.405 148 I N 0.608 121.182 120.570 0.008 0.000 2.113 148 I HA -0.394 3.776 4.170 -0.000 0.000 0.242 148 I C 1.977 178.099 176.117 0.007 0.000 1.064 148 I CA 1.440 62.746 61.300 0.009 0.000 1.320 148 I CB -0.676 37.331 38.000 0.011 0.000 1.028 148 I HN 0.338 8.548 8.210 -0.000 0.000 0.406 149 N N 0.359 119.062 118.700 0.006 0.000 2.142 149 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 149 N C 1.875 177.387 175.510 0.003 0.000 1.023 149 N CA 1.023 54.075 53.050 0.004 0.000 0.852 149 N CB -0.642 37.847 38.487 0.003 0.000 0.998 149 N HN 0.148 8.528 8.380 -0.000 0.000 0.424 150 V N 1.621 121.537 119.914 0.003 0.000 2.332 150 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 150 V C 2.327 178.422 176.094 0.002 0.000 1.055 150 V CA 1.317 63.619 62.300 0.003 0.000 1.038 150 V CB -0.555 31.269 31.823 0.002 0.000 0.651 150 V HN 0.236 8.426 8.190 -0.000 0.000 0.450 151 L N -0.349 120.876 121.223 0.003 0.000 1.973 151 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 151 L C 2.603 179.475 176.870 0.003 0.000 1.073 151 L CA 2.102 56.944 54.840 0.003 0.000 0.746 151 L CB -0.713 41.349 42.059 0.005 0.000 0.891 151 L HN 0.259 8.489 8.230 -0.000 0.000 0.433 152 K N 0.630 121.032 120.400 0.003 0.000 2.189 152 K HA -0.237 4.082 4.320 -0.000 0.000 0.207 152 K C 1.395 177.996 176.600 0.002 0.000 1.046 152 K CA 1.578 57.867 56.287 0.003 0.000 0.928 152 K CB -0.143 32.359 32.500 0.003 0.000 0.720 152 K HN 0.334 8.584 8.250 -0.000 0.000 0.458 153 A N 1.161 123.982 122.820 0.002 0.000 2.324 153 A HA 0.239 4.558 4.320 -0.000 0.000 0.240 153 A C 0.125 177.709 177.584 0.001 0.000 1.347 153 A CA 0.016 52.053 52.037 0.001 0.000 1.036 153 A CB -0.832 18.168 19.000 0.001 0.000 0.917 153 A HN 0.392 8.542 8.150 -0.000 0.000 0.519 154 I N 0.000 120.570 120.570 0.001 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 8.210 8.210 -0.000 0.000 0.494