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 2wyt_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGVTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 4.352 4.320 0.054 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.069 52.037 0.053 0.000 0.836 1 A CB 0.000 19.038 19.000 0.063 0.000 0.831 2 T N 2.929 117.523 114.554 0.068 0.000 2.885 2 T HA 0.433 4.815 4.350 0.054 0.000 0.285 2 T C -1.139 173.618 174.700 0.095 0.000 1.019 2 T CA -0.806 61.333 62.100 0.064 0.000 1.010 2 T CB 2.676 71.573 68.868 0.049 0.000 1.022 2 T HN 0.452 8.736 8.240 0.075 0.000 0.466 3 K N 2.958 123.410 120.400 0.087 0.000 2.435 3 K HA 0.859 5.467 4.320 0.162 -0.191 0.251 3 K C -1.671 174.974 176.600 0.076 0.000 0.954 3 K CA -1.517 54.840 56.287 0.116 0.000 0.820 3 K CB 4.809 37.378 32.500 0.115 0.000 1.292 3 K HN 0.497 8.785 8.250 0.064 0.000 0.436 4 A N 1.895 124.781 122.820 0.110 0.000 2.569 4 A HA 0.980 5.512 4.320 0.017 -0.202 0.290 4 A C -2.861 174.823 177.584 0.167 0.000 1.136 4 A CA -1.790 50.282 52.037 0.058 0.000 0.710 4 A CB 4.331 23.250 19.000 -0.134 0.000 1.303 4 A HN 0.596 8.853 8.150 0.178 0.000 0.413 5 V N -1.819 118.165 119.914 0.116 0.000 3.087 5 V HA 0.961 5.360 4.120 0.174 -0.174 0.306 5 V C -2.370 173.795 176.094 0.117 0.000 1.187 5 V CA -2.298 60.075 62.300 0.121 0.000 0.999 5 V CB 4.749 36.580 31.823 0.012 0.000 1.049 5 V HN 0.204 8.418 8.190 0.039 0.000 0.431 6 C N 5.410 124.784 119.300 0.123 0.000 2.608 6 C HA 0.367 4.855 4.460 0.047 0.000 0.325 6 C C -2.280 172.728 174.990 0.030 0.000 1.147 6 C CA -1.898 57.172 59.018 0.086 0.000 1.359 6 C CB 2.764 30.609 27.740 0.175 0.000 1.912 6 C HN 0.439 8.724 8.230 0.091 0.000 0.466 7 V N 8.728 128.647 119.914 0.008 0.000 2.348 7 V HA 0.351 4.620 4.120 -0.010 -0.155 0.270 7 V C -0.891 175.201 176.094 -0.003 0.000 1.037 7 V CA -0.455 61.842 62.300 -0.005 0.000 0.872 7 V CB 0.334 32.150 31.823 -0.012 0.000 1.002 7 V HN 0.647 8.840 8.190 0.005 0.000 0.464 8 L N 9.118 130.340 121.223 -0.001 0.000 2.305 8 L HA 0.154 4.546 4.340 -0.008 -0.057 0.281 8 L C -0.912 175.948 176.870 -0.017 0.000 1.085 8 L CA -0.242 54.596 54.840 -0.004 0.000 0.813 8 L CB 0.099 42.166 42.059 0.013 0.000 1.157 8 L HN 0.281 8.511 8.230 -0.001 0.000 0.436 9 K N 1.555 121.941 120.400 -0.024 0.000 2.464 9 K HA 0.981 5.473 4.320 -0.025 -0.187 0.253 9 K C -0.840 175.741 176.600 -0.031 0.000 0.933 9 K CA -1.540 54.731 56.287 -0.026 0.000 0.801 9 K CB 4.835 37.322 32.500 -0.022 0.000 1.271 9 K HN -0.057 8.178 8.250 -0.026 0.000 0.430 10 G N 0.457 109.239 108.800 -0.030 0.000 2.550 10 G HA2 0.095 4.295 3.960 -0.035 0.000 0.293 10 G HA3 0.095 4.038 3.960 -0.029 0.000 0.293 10 G C -2.538 172.348 174.900 -0.024 0.000 1.402 10 G CA -0.010 45.072 45.100 -0.030 0.000 0.784 10 G HN 0.036 8.309 8.290 -0.029 0.000 0.482 11 D N 0.332 120.721 120.400 -0.019 0.000 2.455 11 D HA -0.039 4.594 4.640 -0.013 0.000 0.241 11 D C 0.605 176.897 176.300 -0.013 0.000 1.138 11 D CA 1.160 55.152 54.000 -0.013 0.000 0.877 11 D CB 0.368 41.163 40.800 -0.008 0.000 1.187 11 D HN 0.285 8.644 8.370 -0.019 0.000 0.451 12 G N 2.759 111.552 108.800 -0.012 0.000 4.455 12 G HA2 -0.095 3.855 3.960 -0.016 0.000 0.182 12 G HA3 -0.095 3.860 3.960 -0.007 0.000 0.182 12 G C -2.161 172.733 174.900 -0.011 0.000 1.631 12 G CA -0.020 45.073 45.100 -0.011 0.000 0.878 12 G HN -0.028 8.255 8.290 -0.010 0.000 0.295 13 P HA 0.319 4.879 4.420 -0.018 -0.151 0.279 13 P C -1.716 175.569 177.300 -0.026 0.000 1.239 13 P CA -0.627 62.462 63.100 -0.018 0.000 0.789 13 P CB 1.069 32.759 31.700 -0.017 0.000 0.933 14 V N 2.861 122.757 119.914 -0.031 0.000 2.394 14 V HA 0.444 4.737 4.120 -0.048 -0.202 0.282 14 V C -1.242 174.829 176.094 -0.037 0.000 1.031 14 V CA -0.852 61.422 62.300 -0.043 0.000 0.881 14 V CB 1.108 32.898 31.823 -0.055 0.000 0.982 14 V HN 0.007 8.179 8.190 -0.029 0.000 0.451 15 Q N 7.437 127.214 119.800 -0.038 0.000 2.284 15 Q HA 0.799 5.324 4.340 -0.027 -0.201 0.269 15 Q C -1.924 174.056 176.000 -0.033 0.000 1.026 15 Q CA -1.616 54.169 55.803 -0.031 0.000 0.831 15 Q CB 4.543 33.265 28.738 -0.026 0.000 1.322 15 Q HN 0.081 8.324 8.270 -0.044 0.000 0.419 16 G N 2.618 111.402 108.800 -0.027 0.000 2.677 16 G HA2 0.814 4.800 3.960 -0.030 0.000 0.291 16 G HA3 0.814 4.806 3.960 -0.037 -0.055 0.291 16 G C -3.147 171.734 174.900 -0.031 0.000 1.435 16 G CA -0.197 44.884 45.100 -0.031 0.000 0.826 16 G HN 0.111 8.388 8.290 -0.023 0.000 0.491 17 I N 0.694 121.234 120.570 -0.051 0.000 2.418 17 I HA 0.607 4.918 4.170 -0.054 -0.173 0.287 17 I C -1.674 174.362 176.117 -0.134 0.000 1.008 17 I CA -0.909 60.347 61.300 -0.073 0.000 1.104 17 I CB 2.892 40.847 38.000 -0.074 0.000 1.264 17 I HN -0.384 7.792 8.210 -0.057 0.000 0.438 18 I N 7.116 127.599 120.570 -0.146 0.000 2.406 18 I HA 0.390 4.479 4.170 -0.362 -0.136 0.290 18 I C -1.599 174.256 176.117 -0.438 0.000 0.999 18 I CA -2.943 58.182 61.300 -0.293 0.000 1.124 18 I CB 1.034 38.936 38.000 -0.164 0.000 1.289 18 I HN 0.574 8.733 8.210 -0.085 0.000 0.441 19 N N 5.707 123.904 118.700 -0.839 0.000 2.456 19 N HA 0.525 5.095 4.740 -0.501 -0.131 0.296 19 N C -1.210 173.667 175.510 -1.055 0.000 1.102 19 N CA -1.106 51.358 53.050 -0.976 0.000 0.924 19 N CB 3.447 40.903 38.487 -1.719 0.000 1.186 19 N HN 0.534 8.312 8.380 -1.004 0.000 0.492 20 F N -1.158 118.572 119.950 -0.365 0.000 2.556 20 F HA 0.824 5.620 4.527 0.064 -0.232 0.314 20 F C -0.986 174.893 175.800 0.132 0.000 1.106 20 F CA -1.608 56.371 58.000 -0.033 0.000 0.911 20 F CB 4.379 43.375 39.000 -0.008 0.000 1.190 20 F HN 0.509 8.806 8.300 -0.005 0.000 0.448 21 E N 1.894 122.381 120.200 0.478 0.000 2.308 21 E HA 0.702 5.587 4.350 0.297 -0.357 0.275 21 E C -2.538 174.216 176.600 0.257 0.000 0.890 21 E CA -1.448 55.172 56.400 0.367 0.000 0.754 21 E CB 4.534 34.490 29.700 0.427 0.000 1.207 21 E HN 0.449 9.111 8.360 0.504 0.000 0.426 22 Q N 6.804 126.711 119.800 0.178 0.000 2.294 22 Q HA 0.517 5.078 4.340 0.128 -0.143 0.264 22 Q C -0.316 175.739 176.000 0.092 0.000 0.992 22 Q CA -1.325 54.555 55.803 0.128 0.000 0.747 22 Q CB 3.580 32.388 28.738 0.117 0.000 1.262 22 Q HN 0.609 8.977 8.270 0.163 0.000 0.452 23 K N 6.114 126.559 120.400 0.074 0.000 2.097 23 K HA -0.200 4.154 4.320 0.055 0.000 0.205 23 K C -0.087 176.539 176.600 0.044 0.000 1.050 23 K CA 3.026 59.345 56.287 0.053 0.000 0.938 23 K CB 0.409 32.932 32.500 0.038 0.000 0.718 23 K HN 0.826 9.120 8.250 0.073 0.000 0.442 24 E N -6.054 114.173 120.200 0.043 0.000 2.412 24 E HA 0.234 4.604 4.350 0.033 0.000 0.279 24 E C -0.781 175.841 176.600 0.037 0.000 0.984 24 E CA -1.220 55.200 56.400 0.035 0.000 0.788 24 E CB 2.705 32.421 29.700 0.027 0.000 1.277 24 E HN -0.705 7.684 8.360 0.048 0.000 0.455 25 S N -0.677 115.041 115.700 0.029 0.000 2.447 25 S HA -0.302 4.190 4.470 0.035 0.000 0.233 25 S C 0.529 175.146 174.600 0.027 0.000 1.006 25 S CA 2.374 60.591 58.200 0.028 0.000 0.957 25 S CB -0.006 63.205 63.200 0.018 0.000 0.773 25 S HN 0.562 8.886 8.310 0.025 0.000 0.507 26 N N -0.530 118.184 118.700 0.024 0.000 2.398 26 N HA 0.056 4.807 4.740 0.019 0.000 0.188 26 N C 0.136 175.665 175.510 0.031 0.000 1.122 26 N CA 0.038 53.101 53.050 0.022 0.000 0.866 26 N CB -0.239 38.258 38.487 0.016 0.000 0.970 26 N HN -0.174 8.186 8.380 0.023 0.033 0.462 27 G N -0.741 108.083 108.800 0.040 0.000 2.667 27 G HA2 0.401 4.387 3.960 0.044 0.000 0.310 27 G HA3 0.401 4.385 3.960 0.040 0.000 0.310 27 G C -3.307 171.630 174.900 0.062 0.000 1.259 27 G CA -1.992 43.136 45.100 0.045 0.000 1.019 27 G HN -0.424 7.733 8.290 0.042 0.158 0.496 28 P HA 0.034 4.593 4.420 0.089 -0.085 0.276 28 P C -1.471 175.895 177.300 0.110 0.000 1.252 28 P CA -0.927 62.224 63.100 0.085 0.000 0.802 28 P CB 1.202 32.946 31.700 0.073 0.000 1.035 29 V N -0.307 119.693 119.914 0.143 0.000 2.370 29 V HA 0.203 4.613 4.120 0.197 -0.172 0.279 29 V C -0.535 175.686 176.094 0.210 0.000 1.029 29 V CA -1.069 61.350 62.300 0.199 0.000 0.870 29 V CB 0.654 32.625 31.823 0.247 0.000 0.984 29 V HN 0.206 8.481 8.190 0.142 0.000 0.451 30 K N 7.812 128.352 120.400 0.235 0.000 2.276 30 K HA 0.330 4.920 4.320 0.194 -0.153 0.283 30 K C -1.385 175.447 176.600 0.387 0.000 1.044 30 K CA -0.374 56.069 56.287 0.261 0.000 0.944 30 K CB 1.330 33.939 32.500 0.182 0.000 1.012 30 K HN 0.325 8.717 8.250 0.237 0.000 0.472 31 V N 5.724 125.810 119.914 0.286 0.000 2.407 31 V HA 0.815 5.026 4.120 -0.203 -0.212 0.291 31 V C -1.645 174.559 176.094 0.182 0.000 1.018 31 V CA -1.196 61.128 62.300 0.041 0.000 0.842 31 V CB 1.552 33.355 31.823 -0.035 0.000 0.996 31 V HN 0.387 8.725 8.190 0.246 0.000 0.426 32 W N 3.375 124.553 121.300 -0.204 0.000 3.213 32 W HA 0.783 5.571 4.660 -0.119 -0.199 0.318 32 W C -2.525 173.919 176.519 -0.125 0.000 1.248 32 W CA -1.533 55.735 57.345 -0.128 0.000 1.187 32 W CB 3.315 32.726 29.460 -0.082 0.000 1.403 32 W HN 0.626 8.556 8.180 -0.416 0.000 0.556 33 G N -0.686 108.095 108.800 -0.033 0.000 2.368 33 G HA2 0.049 4.065 3.960 -0.221 0.000 0.269 33 G HA3 0.049 3.969 3.960 -0.066 0.000 0.269 33 G C -3.076 171.794 174.900 -0.050 0.000 1.291 33 G CA 0.458 45.490 45.100 -0.113 0.000 0.903 33 G HN -0.194 8.153 8.290 0.094 0.000 0.483 34 S N -0.293 115.367 115.700 -0.066 0.000 2.546 34 S HA 1.042 5.687 4.470 -0.061 -0.211 0.274 34 S C -1.792 172.769 174.600 -0.066 0.000 1.121 34 S CA -2.200 55.967 58.200 -0.055 0.000 0.887 34 S CB 2.386 65.569 63.200 -0.029 0.000 1.094 34 S HN -0.260 8.002 8.310 -0.080 0.000 0.474 35 I N 3.065 123.589 120.570 -0.076 0.000 2.533 35 I HA 0.510 4.799 4.170 -0.061 -0.155 0.290 35 I C -2.048 174.024 176.117 -0.074 0.000 1.056 35 I CA -1.099 60.155 61.300 -0.076 0.000 1.057 35 I CB 3.558 41.497 38.000 -0.102 0.000 1.240 35 I HN 0.338 8.498 8.210 -0.082 0.000 0.423 36 K N 3.700 124.063 120.400 -0.062 0.000 2.295 36 K HA 0.763 5.202 4.320 -0.056 -0.153 0.239 36 K C 0.300 176.863 176.600 -0.061 0.000 0.991 36 K CA -2.474 53.780 56.287 -0.055 0.000 0.845 36 K CB 3.152 35.630 32.500 -0.037 0.000 1.197 36 K HN 0.650 8.867 8.250 -0.055 0.000 0.441 37 G N -0.638 108.131 108.800 -0.053 0.000 2.131 37 G HA2 -0.339 3.783 3.960 -0.044 0.000 0.223 37 G HA3 -0.339 3.602 3.960 -0.032 0.000 0.223 37 G C -0.986 173.877 174.900 -0.061 0.000 0.990 37 G CA 0.402 45.474 45.100 -0.046 0.000 0.671 37 G HN 0.135 8.398 8.290 -0.045 0.000 0.521 38 V N -4.245 115.613 119.914 -0.092 0.000 3.096 38 V HA 0.542 4.603 4.120 -0.098 0.000 0.319 38 V C -1.411 174.683 176.094 -0.001 0.000 1.103 38 V CA -3.422 58.797 62.300 -0.135 0.000 1.016 38 V CB 2.100 33.650 31.823 -0.454 0.000 1.090 38 V HN -0.771 7.365 8.190 -0.091 0.000 0.449 39 T N -2.425 112.208 114.554 0.131 0.000 2.918 39 T HA -0.028 4.382 4.350 0.101 0.000 0.302 39 T C 0.037 174.879 174.700 0.237 0.000 1.045 39 T CA -0.475 61.731 62.100 0.176 0.000 1.114 39 T CB 0.632 69.601 68.868 0.167 0.000 0.965 39 T HN 0.093 8.438 8.240 0.175 0.000 0.540 40 E N 5.192 125.461 120.200 0.115 0.000 2.452 40 E HA -0.545 4.098 4.350 0.084 -0.242 0.261 40 E C 0.294 176.935 176.600 0.069 0.000 0.987 40 E CA 1.379 57.829 56.400 0.083 0.000 0.926 40 E CB 0.392 30.117 29.700 0.041 0.000 0.934 40 E HN 0.401 8.810 8.360 0.082 0.000 0.452 41 G N 4.026 112.861 108.800 0.057 0.000 2.409 41 G HA2 -0.297 3.637 3.960 -0.044 0.000 0.421 41 G HA3 -0.297 3.663 3.960 -0.002 0.000 0.421 41 G C -2.551 172.339 174.900 -0.017 0.000 1.259 41 G CA -0.780 44.316 45.100 -0.005 0.000 1.011 41 G HN 0.145 8.373 8.290 0.069 0.104 0.497 42 L N 0.716 121.880 121.223 -0.099 0.000 2.371 42 L HA 0.510 5.054 4.340 0.003 -0.202 0.272 42 L C -0.521 176.196 176.870 -0.254 0.000 1.124 42 L CA -0.097 54.696 54.840 -0.078 0.000 0.816 42 L CB 1.040 43.072 42.059 -0.045 0.000 1.129 42 L HN 0.095 8.263 8.230 -0.103 0.000 0.448 43 H N 0.801 119.883 119.070 0.021 0.000 2.667 43 H HA 0.256 5.013 4.556 0.082 -0.151 0.353 43 H C 0.037 175.414 175.328 0.083 0.000 1.072 43 H CA -1.502 54.583 56.048 0.061 0.000 1.214 43 H CB 4.059 33.851 29.762 0.050 0.000 1.600 43 H HN 0.428 8.789 8.280 0.135 0.000 0.527 44 G N 0.955 109.886 108.800 0.218 0.000 2.491 44 G HA2 0.018 4.033 3.960 0.092 0.000 0.238 44 G HA3 0.018 4.308 3.960 0.089 -0.276 0.238 44 G C -2.715 172.255 174.900 0.116 0.000 1.277 44 G CA 0.457 45.628 45.100 0.118 0.000 0.851 44 G HN 0.473 8.899 8.290 0.226 0.000 0.573 45 F N 5.027 124.700 119.950 -0.463 0.000 2.730 45 F HA 0.798 5.418 4.527 -0.162 -0.191 0.335 45 F C -2.429 173.104 175.800 -0.444 0.000 1.212 45 F CA -1.393 56.428 58.000 -0.299 0.000 1.016 45 F CB 3.030 41.976 39.000 -0.089 0.000 1.290 45 F HN -0.189 7.873 8.300 -0.397 0.000 0.495 46 H N 4.517 123.561 119.070 -0.043 0.000 2.980 46 H HA 0.659 5.280 4.556 -0.125 -0.141 0.367 46 H C -1.193 174.092 175.328 -0.070 0.000 1.206 46 H CA -2.013 53.972 56.048 -0.106 0.000 1.126 46 H CB 4.373 33.955 29.762 -0.300 0.000 1.838 46 H HN 0.366 8.495 8.280 -0.252 0.000 0.552 47 V N 1.269 121.233 119.914 0.083 0.000 2.432 47 V HA 0.187 4.527 4.120 0.077 -0.174 0.271 47 V C -0.224 175.957 176.094 0.146 0.000 1.046 47 V CA 0.140 62.498 62.300 0.097 0.000 0.945 47 V CB -0.056 31.802 31.823 0.059 0.000 0.992 47 V HN 0.089 8.325 8.190 0.076 0.000 0.471 48 H N 8.082 127.168 119.070 0.026 0.000 2.508 48 H HA 0.375 5.160 4.556 0.107 -0.164 0.344 48 H C 0.377 175.657 175.328 -0.081 0.000 1.192 48 H CA -0.231 55.846 56.048 0.048 0.000 1.290 48 H CB 2.620 32.433 29.762 0.085 0.000 1.571 48 H HN 0.632 9.105 8.280 0.322 0.000 0.555 49 E N 1.991 122.146 120.200 -0.075 0.000 2.051 49 E HA -0.228 3.955 4.350 -0.277 0.000 0.192 49 E C -0.306 175.943 176.600 -0.586 0.000 0.991 49 E CA 2.925 59.065 56.400 -0.434 0.000 0.799 49 E CB 0.852 30.112 29.700 -0.734 0.000 0.748 49 E HN 0.042 8.383 8.360 -0.033 0.000 0.449 50 F N -4.290 115.676 119.950 0.027 0.000 2.443 50 F HA 0.186 4.689 4.527 -0.041 0.000 0.335 50 F C 0.163 175.944 175.800 -0.032 0.000 1.104 50 F CA -0.983 57.009 58.000 -0.014 0.000 1.013 50 F CB 1.890 40.894 39.000 0.007 0.000 1.136 50 F HN -0.414 7.840 8.300 -0.076 0.000 0.470 51 G N 0.966 109.838 108.800 0.119 0.000 3.574 51 G HA2 -0.180 3.958 3.960 0.005 0.000 0.262 51 G HA3 -0.180 3.787 3.960 0.012 0.000 0.262 51 G C -1.669 173.260 174.900 0.048 0.000 1.231 51 G CA -0.464 44.659 45.100 0.037 0.000 1.608 51 G HN 0.426 8.793 8.290 0.129 0.000 0.628 52 D N 0.659 121.106 120.400 0.079 0.000 2.440 52 D HA 0.099 4.750 4.640 0.018 0.000 0.239 52 D C -1.075 175.240 176.300 0.025 0.000 1.084 52 D CA -1.145 52.880 54.000 0.040 0.000 0.843 52 D CB 1.547 42.366 40.800 0.031 0.000 1.097 52 D HN -0.779 7.586 8.370 0.120 0.077 0.531 53 N N 6.056 124.758 118.700 0.003 0.000 2.416 53 N HA 0.360 5.261 4.740 -0.005 -0.164 0.267 53 N C 1.108 176.611 175.510 -0.011 0.000 1.294 53 N CA -0.789 52.257 53.050 -0.007 0.000 0.891 53 N CB 0.724 39.201 38.487 -0.016 0.000 1.238 53 N HN 0.398 8.777 8.380 -0.002 0.000 0.508 54 T N 0.745 115.293 114.554 -0.011 0.000 2.759 54 T HA -0.272 4.069 4.350 -0.015 0.000 0.269 54 T C 0.624 175.316 174.700 -0.013 0.000 1.042 54 T CA 3.559 65.650 62.100 -0.015 0.000 1.140 54 T CB -0.006 68.850 68.868 -0.020 0.000 0.864 54 T HN 0.238 8.808 8.240 -0.011 -0.337 0.455 55 A N 0.254 123.067 122.820 -0.011 0.000 2.793 55 A HA 0.240 4.554 4.320 -0.010 0.000 0.301 55 A C -1.222 176.356 177.584 -0.010 0.000 1.172 55 A CA -1.067 50.965 52.037 -0.009 0.000 0.973 55 A CB -0.069 18.927 19.000 -0.007 0.000 1.164 55 A HN -0.468 7.676 8.150 -0.010 0.000 0.542 56 G N -0.695 108.097 108.800 -0.013 0.000 2.642 56 G HA2 -0.347 3.602 3.960 -0.019 0.000 0.231 56 G HA3 -0.347 3.740 3.960 -0.022 -0.140 0.231 56 G C 0.349 175.234 174.900 -0.025 0.000 1.338 56 G CA -0.015 45.073 45.100 -0.020 0.000 0.883 56 G HN -0.544 7.593 8.290 -0.014 0.144 0.570 57 c N 2.245 120.820 118.600 -0.042 0.000 2.419 57 c HA -0.120 4.404 4.570 -0.076 0.000 0.281 57 c C 2.267 176.326 174.090 -0.051 0.000 1.336 57 c CA 1.407 57.693 56.329 -0.071 0.000 1.770 57 c CB -1.498 40.944 42.510 -0.114 0.000 1.929 57 c HN 0.396 8.601 8.230 -0.042 0.000 0.509 58 T N 1.575 116.120 114.554 -0.015 0.000 2.833 58 T HA -0.297 4.070 4.350 0.029 0.000 0.269 58 T C 1.563 176.290 174.700 0.044 0.000 1.054 58 T CA 3.799 65.911 62.100 0.020 0.000 1.135 58 T CB -0.384 68.498 68.868 0.024 0.000 0.869 58 T HN 0.318 8.527 8.240 -0.014 0.022 0.466 59 S N 0.611 116.329 115.700 0.030 0.000 2.507 59 S HA -0.095 4.398 4.470 0.038 0.000 0.235 59 S C 0.916 175.580 174.600 0.107 0.000 0.988 59 S CA 2.137 60.363 58.200 0.043 0.000 0.944 59 S CB -0.560 62.648 63.200 0.012 0.000 0.762 59 S HN -0.519 7.777 8.310 0.013 0.022 0.526 60 A N -1.640 121.246 122.820 0.109 0.000 2.168 60 A HA -0.059 4.536 4.320 0.218 -0.145 0.215 60 A C -0.087 177.695 177.584 0.330 0.000 1.152 60 A CA 0.522 52.667 52.037 0.181 0.000 0.716 60 A CB 0.503 19.534 19.000 0.051 0.000 0.794 60 A HN -0.743 7.395 8.150 0.056 0.045 0.465 61 G N -2.724 106.265 108.800 0.315 0.000 2.598 61 G HA2 -0.335 3.915 3.960 0.484 0.000 0.244 61 G HA3 -0.335 3.794 3.960 0.282 0.000 0.244 61 G C -2.838 172.267 174.900 0.343 0.000 1.302 61 G CA -0.393 44.919 45.100 0.353 0.000 0.903 61 G HN -0.576 7.817 8.290 0.232 0.036 0.575 62 P HA 0.188 4.646 4.420 0.063 0.000 0.282 62 P C -0.809 176.443 177.300 -0.081 0.000 1.287 62 P CA -0.945 62.175 63.100 0.035 0.000 0.792 62 P CB 0.861 32.519 31.700 -0.070 0.000 1.163 63 H N -3.115 115.685 119.070 -0.449 0.000 2.871 63 H HA -0.301 3.820 4.556 -0.725 0.000 0.355 63 H C -0.207 174.935 175.328 -0.311 0.000 1.092 63 H CA 0.102 55.833 56.048 -0.527 0.000 1.420 63 H CB 0.637 30.145 29.762 -0.423 0.000 1.400 63 H HN 0.142 8.187 8.280 -0.391 0.000 0.604 64 F N 3.907 123.733 119.950 -0.206 0.000 2.533 64 F HA -0.116 4.480 4.527 -0.258 -0.223 0.378 64 F C -1.291 174.384 175.800 -0.210 0.000 1.070 64 F CA -0.244 57.628 58.000 -0.213 0.000 1.172 64 F CB 0.133 39.038 39.000 -0.158 0.000 1.085 64 F HN 0.196 8.558 8.300 0.103 0.000 0.552 65 N N 7.890 126.281 118.700 -0.516 0.000 2.687 65 N HA 0.439 4.879 4.740 -0.500 0.000 0.275 65 N C -1.797 173.462 175.510 -0.419 0.000 1.789 65 N CA -2.525 50.225 53.050 -0.500 0.000 0.806 65 N CB 0.590 38.766 38.487 -0.519 0.000 1.256 65 N HN 0.125 8.543 8.380 -0.359 -0.253 0.500 66 P HA 0.015 4.324 4.420 -0.184 0.000 0.220 66 P C -0.006 177.199 177.300 -0.159 0.000 1.148 66 P CA 1.834 64.754 63.100 -0.299 0.000 0.803 66 P CB 0.228 31.747 31.700 -0.302 0.000 0.782 67 L N -4.852 116.266 121.223 -0.175 0.000 2.592 67 L HA 0.164 4.478 4.340 -0.044 0.000 0.227 67 L C -0.452 176.384 176.870 -0.056 0.000 1.127 67 L CA -0.542 54.251 54.840 -0.078 0.000 0.884 67 L CB -0.071 41.951 42.059 -0.062 0.000 1.065 67 L HN -0.455 7.600 8.230 -0.256 0.021 0.457 68 S N -2.384 113.272 115.700 -0.073 0.000 3.641 68 S HA -0.313 4.125 4.470 -0.054 0.000 0.346 68 S C -0.056 174.547 174.600 0.004 0.000 1.074 68 S CA 0.895 59.072 58.200 -0.038 0.000 1.026 68 S CB -1.686 61.498 63.200 -0.027 0.000 0.908 68 S HN -0.500 7.654 8.310 -0.114 0.088 0.479 69 R N -0.592 119.929 120.500 0.035 0.000 2.541 69 R HA 0.023 4.373 4.340 0.016 0.000 0.263 69 R C -0.002 176.361 176.300 0.105 0.000 1.112 69 R CA -0.928 55.199 56.100 0.045 0.000 1.170 69 R CB 1.656 31.958 30.300 0.003 0.000 1.167 69 R HN -0.546 7.932 8.270 0.030 -0.190 0.582 70 K N -1.673 118.723 120.400 -0.007 0.000 2.168 70 K HA -0.020 4.317 4.320 0.028 0.000 0.258 70 K C -0.400 175.956 176.600 -0.406 0.000 1.010 70 K CA -0.043 56.202 56.287 -0.071 0.000 0.929 70 K CB 1.081 33.545 32.500 -0.060 0.000 0.998 70 K HN -0.357 8.175 8.250 -0.030 -0.301 0.479 71 H N 1.130 119.822 119.070 -0.630 0.000 2.848 71 H HA -0.128 3.716 4.556 -1.445 -0.155 0.341 71 H C 0.092 175.207 175.328 -0.354 0.000 1.060 71 H CA 1.661 57.225 56.048 -0.807 0.000 1.444 71 H CB 1.133 30.661 29.762 -0.389 0.000 1.446 71 H HN -0.171 7.901 8.280 -0.179 0.100 0.583 72 G N 4.627 112.887 108.800 -0.900 0.000 2.827 72 G HA2 0.319 4.234 3.960 -0.349 0.000 0.296 72 G HA3 0.319 4.223 3.960 -0.368 -0.165 0.296 72 G C -1.719 172.884 174.900 -0.494 0.000 1.362 72 G CA -0.715 44.077 45.100 -0.514 0.000 0.809 72 G HN -0.166 7.764 8.290 -1.097 -0.298 0.522 73 G N -2.039 106.631 108.800 -0.218 0.000 2.528 73 G HA2 0.397 4.322 3.960 -0.058 0.000 0.289 73 G HA3 0.397 4.306 3.960 -0.086 0.000 0.289 73 G C -0.682 174.172 174.900 -0.077 0.000 1.192 73 G CA -2.446 42.591 45.100 -0.104 0.000 0.921 73 G HN -0.329 8.145 8.290 -0.166 -0.283 0.512 74 P HA -0.074 4.450 4.420 -0.001 -0.104 0.220 74 P C 1.052 178.351 177.300 -0.002 0.000 1.148 74 P CA 1.523 64.626 63.100 0.006 0.000 0.803 74 P CB 0.486 32.216 31.700 0.050 0.000 0.782 75 K N -3.961 116.436 120.400 -0.006 0.000 2.432 75 K HA -0.134 4.188 4.320 0.004 0.000 0.196 75 K C 0.057 176.646 176.600 -0.017 0.000 1.038 75 K CA 0.424 56.709 56.287 -0.005 0.000 0.986 75 K CB -0.192 32.307 32.500 -0.002 0.000 0.782 75 K HN -0.064 8.163 8.250 -0.006 0.019 0.485 76 D N 0.979 121.356 120.400 -0.037 0.000 2.304 76 D HA 0.094 4.712 4.640 -0.036 0.000 0.247 76 D C -0.235 176.038 176.300 -0.045 0.000 1.089 76 D CA 0.026 53.998 54.000 -0.047 0.000 0.910 76 D CB 0.790 41.545 40.800 -0.075 0.000 1.199 76 D HN -0.676 7.616 8.370 -0.047 0.050 0.426 77 E N 1.123 121.301 120.200 -0.037 0.000 2.153 77 E HA -0.365 3.971 4.350 -0.022 0.000 0.194 77 E C 0.060 176.634 176.600 -0.043 0.000 0.988 77 E CA 2.609 58.991 56.400 -0.030 0.000 0.811 77 E CB 0.484 30.171 29.700 -0.022 0.000 0.746 77 E HN 0.349 8.689 8.360 -0.034 0.000 0.466 78 E N -1.722 118.441 120.200 -0.062 0.000 2.121 78 E HA 0.202 4.511 4.350 -0.068 0.000 0.255 78 E C -2.002 174.517 176.600 -0.136 0.000 0.906 78 E CA -1.275 55.077 56.400 -0.080 0.000 0.745 78 E CB -0.035 29.623 29.700 -0.070 0.000 1.155 78 E HN -0.170 8.153 8.360 -0.061 0.000 0.424 79 R N 0.636 121.047 120.500 -0.148 0.000 2.734 79 R HA 0.527 4.845 4.340 -0.360 -0.194 0.271 79 R C -1.263 174.946 176.300 -0.152 0.000 1.021 79 R CA -1.762 54.198 56.100 -0.233 0.000 0.893 79 R CB 2.854 33.045 30.300 -0.182 0.000 1.244 79 R HN -0.589 7.615 8.270 -0.111 0.000 0.464 80 H N -0.907 118.090 119.070 -0.122 0.000 2.615 80 H HA 0.036 4.485 4.556 -0.178 0.000 0.363 80 H C 1.769 176.986 175.328 -0.185 0.000 1.148 80 H CA -1.007 54.957 56.048 -0.140 0.000 1.401 80 H CB 0.771 30.510 29.762 -0.038 0.000 1.461 80 H HN 0.018 8.393 8.280 -0.358 -0.309 0.588 81 V N 3.995 123.787 119.914 -0.203 0.000 2.380 81 V HA -0.368 3.619 4.120 -0.221 0.000 0.251 81 V C 1.375 177.447 176.094 -0.037 0.000 1.063 81 V CA 3.332 65.472 62.300 -0.268 0.000 1.055 81 V CB -0.124 31.306 31.823 -0.655 0.000 0.657 81 V HN 0.543 8.539 8.190 -0.323 0.000 0.455 82 G N -3.500 105.320 108.800 0.034 0.000 2.956 82 G HA2 -0.179 4.054 3.960 0.138 0.000 0.207 82 G HA3 -0.179 3.880 3.960 0.164 0.000 0.207 82 G C -1.328 173.638 174.900 0.109 0.000 1.162 82 G CA 0.019 45.194 45.100 0.125 0.000 0.796 82 G HN -0.281 7.993 8.290 -0.018 0.005 0.527 83 D N 2.382 122.844 120.400 0.104 0.000 2.435 83 D HA 0.155 4.945 4.640 0.251 0.000 0.230 83 D C -1.363 175.017 176.300 0.134 0.000 1.215 83 D CA 0.114 54.193 54.000 0.132 0.000 0.947 83 D CB -1.177 39.599 40.800 -0.039 0.000 1.048 83 D HN -0.549 7.801 8.370 0.076 0.066 0.512 84 L N 0.596 121.934 121.223 0.191 0.000 2.607 84 L HA 0.050 4.487 4.340 0.161 0.000 0.228 84 L C 0.154 177.149 176.870 0.209 0.000 1.123 84 L CA -0.391 54.565 54.840 0.194 0.000 0.890 84 L CB -0.010 42.184 42.059 0.226 0.000 1.103 84 L HN -0.560 7.807 8.230 0.227 0.000 0.468 85 G N -1.852 107.065 108.800 0.195 0.000 2.520 85 G HA2 -0.408 3.626 3.960 0.123 0.000 0.248 85 G HA3 -0.408 3.647 3.960 0.158 0.000 0.248 85 G C -2.067 172.923 174.900 0.150 0.000 1.161 85 G CA 0.050 45.244 45.100 0.157 0.000 0.946 85 G HN -0.138 8.240 8.290 0.229 0.050 0.565 86 N N 2.359 121.122 118.700 0.105 0.000 2.292 86 N HA 0.709 5.690 4.740 0.094 -0.185 0.303 86 N C -0.321 175.182 175.510 -0.012 0.000 1.140 86 N CA -0.941 52.150 53.050 0.069 0.000 0.788 86 N CB 4.307 42.823 38.487 0.049 0.000 1.361 86 N HN -0.050 8.381 8.380 0.085 0.000 0.489 87 V N -4.171 115.695 119.914 -0.080 0.000 2.881 87 V HA 0.450 4.471 4.120 -0.164 0.000 0.316 87 V C -2.045 174.027 176.094 -0.037 0.000 1.070 87 V CA -2.867 59.329 62.300 -0.173 0.000 0.976 87 V CB 2.461 34.008 31.823 -0.460 0.000 1.038 87 V HN 0.543 8.715 8.190 -0.030 0.000 0.446 88 T N 4.918 119.448 114.554 -0.040 0.000 2.786 88 T HA 0.422 4.980 4.350 0.050 -0.178 0.283 88 T C -0.844 173.865 174.700 0.014 0.000 0.992 88 T CA -0.234 61.873 62.100 0.012 0.000 0.954 88 T CB 1.509 70.374 68.868 -0.004 0.000 0.934 88 T HN 0.339 8.535 8.240 -0.073 0.000 0.440 89 A N 7.444 130.306 122.820 0.070 0.000 2.303 89 A HA 0.359 4.778 4.320 0.005 -0.095 0.317 89 A C -1.321 176.283 177.584 0.034 0.000 1.149 89 A CA -2.201 49.861 52.037 0.041 0.000 0.822 89 A CB 2.123 21.161 19.000 0.064 0.000 1.131 89 A HN 0.670 8.901 8.150 0.135 0.000 0.493 90 D N 2.442 122.850 120.400 0.014 0.000 2.478 90 D HA 0.158 4.805 4.640 0.012 0.000 0.274 90 D C 1.477 177.786 176.300 0.015 0.000 1.234 90 D CA -0.263 53.743 54.000 0.011 0.000 1.069 90 D CB 1.511 42.312 40.800 0.002 0.000 1.113 90 D HN -0.126 8.246 8.370 0.004 0.000 0.571 91 K N -0.453 119.954 120.400 0.011 0.000 2.147 91 K HA -0.227 4.102 4.320 0.015 0.000 0.205 91 K C 0.154 176.760 176.600 0.010 0.000 1.049 91 K CA 2.276 58.570 56.287 0.011 0.000 0.936 91 K CB -0.173 32.332 32.500 0.007 0.000 0.722 91 K HN 0.502 8.756 8.250 0.008 0.000 0.446 92 D N -5.463 114.940 120.400 0.005 0.000 2.363 92 D HA -0.076 4.566 4.640 0.002 0.000 0.226 92 D C 0.968 177.268 176.300 -0.001 0.000 1.020 92 D CA -0.586 53.415 54.000 0.001 0.000 0.892 92 D CB -0.085 40.714 40.800 -0.002 0.000 0.900 92 D HN -0.672 7.824 8.370 0.004 -0.124 0.531 93 G N -1.119 107.683 108.800 0.003 0.000 2.136 93 G HA2 -0.401 3.572 3.960 -0.008 0.000 0.242 93 G HA3 -0.401 3.679 3.960 0.009 -0.114 0.242 93 G C -1.284 173.601 174.900 -0.026 0.000 0.989 93 G CA 0.414 45.511 45.100 -0.004 0.000 0.682 93 G HN -0.103 8.073 8.290 0.009 0.119 0.522 94 V N 1.125 121.026 119.914 -0.022 0.000 2.417 94 V HA 0.661 4.954 4.120 -0.047 -0.201 0.291 94 V C -1.507 174.564 176.094 -0.038 0.000 1.024 94 V CA -1.414 60.865 62.300 -0.034 0.000 0.861 94 V CB 1.670 33.478 31.823 -0.025 0.000 0.985 94 V HN -0.746 7.934 8.190 -0.013 -0.498 0.436 95 A N 7.198 129.981 122.820 -0.062 0.000 2.271 95 A HA 0.491 4.943 4.320 -0.054 -0.164 0.317 95 A C -2.032 175.505 177.584 -0.078 0.000 1.245 95 A CA -2.011 49.981 52.037 -0.074 0.000 0.857 95 A CB 2.557 21.488 19.000 -0.114 0.000 1.175 95 A HN 0.723 8.828 8.150 -0.076 0.000 0.512 96 D N 4.401 124.766 120.400 -0.058 0.000 2.339 96 D HA 0.185 4.924 4.640 -0.033 -0.118 0.241 96 D C -0.454 175.806 176.300 -0.066 0.000 1.183 96 D CA -0.785 53.190 54.000 -0.042 0.000 0.859 96 D CB 0.694 41.484 40.800 -0.017 0.000 1.067 96 D HN 0.319 8.660 8.370 -0.048 0.000 0.484 97 V N 7.761 127.626 119.914 -0.081 0.000 2.432 97 V HA 0.170 4.190 4.120 -0.167 0.000 0.275 97 V C -1.280 174.815 176.094 0.002 0.000 1.043 97 V CA -0.756 61.471 62.300 -0.122 0.000 0.925 97 V CB 1.436 33.123 31.823 -0.227 0.000 0.985 97 V HN 0.269 8.419 8.190 -0.066 0.000 0.466 98 S N 6.536 122.239 115.700 0.004 0.000 2.609 98 S HA 0.334 5.012 4.470 0.127 -0.131 0.250 98 S C -1.264 173.365 174.600 0.049 0.000 1.112 98 S CA -0.570 57.666 58.200 0.061 0.000 1.102 98 S CB 0.715 63.934 63.200 0.031 0.000 1.124 98 S HN 0.163 8.454 8.310 -0.033 0.000 0.460 99 I N 6.648 127.271 120.570 0.088 0.000 2.689 99 I HA 0.288 4.501 4.170 0.072 0.000 0.299 99 I C -1.460 174.722 176.117 0.108 0.000 1.059 99 I CA -1.133 60.224 61.300 0.094 0.000 1.055 99 I CB 5.173 43.255 38.000 0.135 0.000 1.243 99 I HN 0.676 8.959 8.210 0.123 0.000 0.425 100 E N 3.800 124.054 120.200 0.089 0.000 2.176 100 E HA 0.616 5.182 4.350 0.108 -0.151 0.267 100 E C -1.354 175.304 176.600 0.097 0.000 0.893 100 E CA -1.517 54.937 56.400 0.090 0.000 0.761 100 E CB 2.061 31.795 29.700 0.057 0.000 1.133 100 E HN 0.097 8.502 8.360 0.075 0.000 0.409 101 D N 2.283 122.753 120.400 0.117 0.000 2.896 101 D HA 0.354 5.049 4.640 0.092 0.000 0.241 101 D C -0.200 176.164 176.300 0.106 0.000 1.188 101 D CA -0.572 53.495 54.000 0.111 0.000 0.879 101 D CB 3.407 44.288 40.800 0.135 0.000 1.553 101 D HN 0.084 8.533 8.370 0.132 0.000 0.515 102 S N 4.781 120.532 115.700 0.086 0.000 2.556 102 S HA 0.031 4.552 4.470 0.084 0.000 0.216 102 S C 0.373 175.031 174.600 0.096 0.000 0.970 102 S CA 1.150 59.399 58.200 0.082 0.000 0.912 102 S CB 0.476 63.712 63.200 0.060 0.000 0.790 102 S HN 0.435 8.791 8.310 0.076 0.000 0.504 103 V N 0.443 120.418 119.914 0.101 0.000 2.788 103 V HA -0.003 4.205 4.120 0.146 0.000 0.241 103 V C 0.104 176.290 176.094 0.154 0.000 1.083 103 V CA 1.010 63.379 62.300 0.116 0.000 1.103 103 V CB 1.316 33.169 31.823 0.049 0.000 0.800 103 V HN -0.772 7.743 8.190 0.096 -0.268 0.476 104 I N -5.259 115.394 120.570 0.138 0.000 2.993 104 I HA -0.105 4.181 4.170 0.194 0.000 0.286 104 I C -0.692 175.529 176.117 0.173 0.000 1.215 104 I CA 0.580 61.982 61.300 0.171 0.000 1.393 104 I CB 0.569 38.669 38.000 0.166 0.000 1.371 104 I HN -0.694 7.866 8.210 0.125 -0.276 0.602 105 S N -0.705 115.093 115.700 0.163 0.000 2.607 105 S HA 0.225 4.763 4.470 0.112 0.000 0.273 105 S C -1.007 173.629 174.600 0.059 0.000 1.148 105 S CA -1.858 56.412 58.200 0.117 0.000 0.833 105 S CB 2.754 66.024 63.200 0.116 0.000 1.130 105 S HN -0.555 7.858 8.310 0.172 0.000 0.470 106 L N 1.147 122.393 121.223 0.040 0.000 2.667 106 L HA 0.239 4.549 4.340 -0.049 0.000 0.232 106 L C -1.317 175.552 176.870 -0.001 0.000 1.138 106 L CA -0.579 54.257 54.840 -0.006 0.000 0.921 106 L CB -0.018 42.046 42.059 0.008 0.000 1.180 106 L HN 0.138 8.739 8.230 0.056 -0.337 0.487 107 S N -4.863 110.848 115.700 0.019 0.000 2.656 107 S HA 0.065 4.537 4.470 0.004 0.000 0.273 107 S C -1.185 173.428 174.600 0.023 0.000 1.168 107 S CA -0.814 57.394 58.200 0.013 0.000 0.817 107 S CB 2.157 65.364 63.200 0.011 0.000 1.146 107 S HN -0.839 7.442 8.310 0.034 0.050 0.475 108 G N 0.504 109.312 108.800 0.013 0.000 2.698 108 G HA2 -0.365 3.587 3.960 -0.014 0.000 0.233 108 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.233 108 G C 0.128 175.048 174.900 0.033 0.000 1.352 108 G CA -0.000 45.102 45.100 0.004 0.000 0.879 108 G HN 0.020 8.315 8.290 0.008 0.000 0.567 109 D N 0.405 120.806 120.400 0.002 0.000 2.269 109 D HA -0.125 4.580 4.640 0.107 0.000 0.208 109 D C 0.100 176.585 176.300 0.308 0.000 0.963 109 D CA 1.777 55.827 54.000 0.083 0.000 0.864 109 D CB 0.118 40.927 40.800 0.016 0.000 0.936 109 D HN 0.359 8.694 8.370 -0.059 0.000 0.505 110 H N -2.679 116.471 119.070 0.133 0.000 2.538 110 H HA 0.133 4.883 4.556 0.324 0.000 0.286 110 H C -0.493 174.983 175.328 0.246 0.000 1.035 110 H CA -1.865 54.315 56.048 0.220 0.000 1.169 110 H CB -0.431 29.396 29.762 0.109 0.000 1.417 110 H HN -0.008 8.315 8.280 0.071 0.000 0.567 111 C N 0.595 120.042 119.300 0.245 0.000 2.634 111 C HA -0.233 4.384 4.460 0.060 -0.122 0.418 111 C C 0.732 175.676 174.990 -0.077 0.000 1.373 111 C CA 0.366 59.424 59.018 0.067 0.000 1.756 111 C CB 1.133 28.879 27.740 0.010 0.000 2.589 111 C HN -0.538 7.742 8.230 0.219 0.082 0.602 112 I N 3.961 124.444 120.570 -0.145 0.000 3.968 112 I HA 0.330 4.220 4.170 -0.466 0.000 0.328 112 I C -1.025 174.896 176.117 -0.327 0.000 1.290 112 I CA -0.927 60.190 61.300 -0.306 0.000 1.163 112 I CB 0.114 37.969 38.000 -0.241 0.000 1.024 112 I HN -0.003 8.142 8.210 -0.108 0.000 0.413 113 I N 0.821 121.240 120.570 -0.251 0.000 2.648 113 I HA -0.576 3.436 4.170 -0.263 0.000 0.284 113 I C 0.687 176.689 176.117 -0.192 0.000 1.153 113 I CA 2.011 63.178 61.300 -0.222 0.000 1.426 113 I CB -0.259 37.647 38.000 -0.157 0.000 1.381 113 I HN -0.854 7.234 8.210 -0.203 0.000 0.571 114 G N 5.460 114.160 108.800 -0.165 0.000 2.179 114 G HA2 -0.401 3.493 3.960 -0.109 0.000 0.260 114 G HA3 -0.401 3.500 3.960 -0.097 0.000 0.260 114 G C -0.941 173.875 174.900 -0.139 0.000 0.977 114 G CA 0.120 45.145 45.100 -0.125 0.000 0.641 114 G HN 0.728 8.920 8.290 -0.165 0.000 0.533 115 R N -0.732 119.645 120.500 -0.206 0.000 2.705 115 R HA 0.229 4.545 4.340 -0.163 -0.075 0.246 115 R C -1.595 174.625 176.300 -0.134 0.000 1.142 115 R CA -1.740 54.234 56.100 -0.210 0.000 1.114 115 R CB 2.040 32.108 30.300 -0.387 0.000 1.256 115 R HN -0.537 7.533 8.270 -0.241 0.055 0.536 116 T N 1.303 115.810 114.554 -0.077 0.000 2.797 116 T HA 0.568 5.067 4.350 -0.054 -0.181 0.279 116 T C -1.400 173.283 174.700 -0.028 0.000 0.991 116 T CA 0.305 62.380 62.100 -0.042 0.000 0.979 116 T CB 1.379 70.236 68.868 -0.018 0.000 0.943 116 T HN -0.215 7.987 8.240 -0.064 0.000 0.444 117 L N 8.672 129.866 121.223 -0.048 0.000 2.312 117 L HA 0.539 4.988 4.340 -0.081 -0.157 0.281 117 L C -2.283 174.530 176.870 -0.095 0.000 1.070 117 L CA -0.861 53.934 54.840 -0.076 0.000 0.805 117 L CB 2.051 44.081 42.059 -0.048 0.000 1.174 117 L HN 0.090 8.293 8.230 -0.046 0.000 0.434 118 V N 6.362 126.209 119.914 -0.112 0.000 2.638 118 V HA 0.576 4.778 4.120 -0.163 -0.179 0.306 118 V C -2.026 174.030 176.094 -0.062 0.000 1.052 118 V CA -1.649 60.557 62.300 -0.156 0.000 0.885 118 V CB 3.490 35.099 31.823 -0.357 0.000 0.999 118 V HN 0.473 8.602 8.190 -0.102 0.000 0.424 119 V N 5.337 125.233 119.914 -0.030 0.000 2.483 119 V HA 0.761 5.227 4.120 0.258 -0.192 0.295 119 V C -1.615 174.455 176.094 -0.040 0.000 1.035 119 V CA -3.301 59.065 62.300 0.110 0.000 0.896 119 V CB 2.772 34.685 31.823 0.151 0.000 0.986 119 V HN 0.024 8.174 8.190 -0.067 0.000 0.447 120 H N 7.931 127.099 119.070 0.164 0.000 2.559 120 H HA 0.611 5.405 4.556 0.151 -0.147 0.343 120 H C 0.595 176.084 175.328 0.268 0.000 1.209 120 H CA -0.652 55.508 56.048 0.186 0.000 1.287 120 H CB 3.543 33.432 29.762 0.212 0.000 1.650 120 H HN 0.502 9.009 8.280 0.379 0.000 0.567 121 E N 1.163 121.567 120.200 0.339 0.000 2.107 121 E HA -0.299 4.253 4.350 0.337 0.000 0.191 121 E C -0.449 176.280 176.600 0.216 0.000 0.982 121 E CA 2.597 59.169 56.400 0.287 0.000 0.809 121 E CB 0.753 30.559 29.700 0.176 0.000 0.756 121 E HN 0.115 8.669 8.360 0.323 0.000 0.459 122 K N -3.367 117.125 120.400 0.154 0.000 2.258 122 K HA 0.309 4.591 4.320 -0.063 0.000 0.236 122 K C -1.436 175.168 176.600 0.006 0.000 1.008 122 K CA -1.771 54.528 56.287 0.021 0.000 0.869 122 K CB 2.301 34.822 32.500 0.036 0.000 1.171 122 K HN -0.453 7.923 8.250 0.210 0.000 0.447 123 A N -0.316 122.474 122.820 -0.050 0.000 2.445 123 A HA -0.036 4.407 4.320 -0.007 -0.128 0.242 123 A C -0.027 177.585 177.584 0.048 0.000 1.075 123 A CA -0.058 51.972 52.037 -0.011 0.000 0.777 123 A CB 0.587 19.570 19.000 -0.028 0.000 1.013 123 A HN 0.174 8.279 8.150 -0.074 0.000 0.493 124 D N 2.197 122.654 120.400 0.094 0.000 2.312 124 D HA -0.048 4.818 4.640 0.134 -0.146 0.252 124 D C 0.487 176.864 176.300 0.127 0.000 1.150 124 D CA -0.763 53.330 54.000 0.156 0.000 0.870 124 D CB 0.758 41.733 40.800 0.291 0.000 1.153 124 D HN -0.227 8.565 8.370 0.099 -0.363 0.457 125 D N 6.414 126.881 120.400 0.111 0.000 2.336 125 D HA -0.089 4.589 4.640 0.063 0.000 0.229 125 D C 1.168 177.528 176.300 0.100 0.000 1.061 125 D CA -0.103 53.946 54.000 0.082 0.000 0.875 125 D CB -0.311 40.519 40.800 0.051 0.000 0.904 125 D HN 0.036 8.466 8.370 0.100 0.000 0.525 126 L N -5.082 116.243 121.223 0.170 0.000 4.232 126 L HA -0.525 3.913 4.340 0.078 -0.051 0.415 126 L C 0.352 177.252 176.870 0.050 0.000 1.168 126 L CA 0.936 55.830 54.840 0.090 0.000 0.966 126 L CB -2.946 39.132 42.059 0.030 0.000 2.052 126 L HN 0.355 9.064 8.230 0.256 -0.325 0.887 127 G N -4.013 104.885 108.800 0.163 0.000 2.159 127 G HA2 -0.424 3.560 3.960 0.041 0.000 0.256 127 G HA3 -0.424 3.702 3.960 0.132 -0.087 0.256 127 G C 0.033 174.954 174.900 0.035 0.000 0.977 127 G CA 0.857 46.013 45.100 0.094 0.000 0.652 127 G HN 0.124 8.759 8.290 0.235 -0.204 0.531 128 K N -0.742 119.678 120.400 0.034 0.000 2.399 128 K HA 0.264 4.589 4.320 0.009 0.000 0.204 128 K C 0.186 176.796 176.600 0.016 0.000 1.023 128 K CA -1.458 54.839 56.287 0.017 0.000 1.127 128 K CB 0.015 32.523 32.500 0.013 0.000 0.856 128 K HN -0.438 7.804 8.250 0.047 0.036 0.514 129 G N -1.485 107.327 108.800 0.020 0.000 3.042 129 G HA2 0.126 4.282 3.960 0.014 0.000 0.212 129 G HA3 0.126 4.093 3.960 0.013 0.000 0.212 129 G C 0.051 174.955 174.900 0.007 0.000 1.166 129 G CA -0.193 44.915 45.100 0.013 0.000 0.767 129 G HN -0.399 7.906 8.290 0.025 0.000 0.546 130 G N -0.783 108.020 108.800 0.005 0.000 2.225 130 G HA2 -0.338 3.623 3.960 0.002 0.000 0.267 130 G HA3 -0.338 3.622 3.960 0.001 0.000 0.267 130 G C -0.817 174.082 174.900 0.000 0.000 1.024 130 G CA 0.996 46.097 45.100 0.002 0.000 0.784 130 G HN 0.194 8.488 8.290 0.007 0.000 0.507 131 N N -3.143 115.557 118.700 -0.001 0.000 2.453 131 N HA 0.177 4.914 4.740 -0.004 0.000 0.290 131 N C -0.308 175.197 175.510 -0.007 0.000 1.250 131 N CA -2.353 50.694 53.050 -0.004 0.000 0.815 131 N CB 1.793 40.277 38.487 -0.005 0.000 1.381 131 N HN -0.344 7.934 8.380 -0.001 0.101 0.510 132 E N -1.260 118.935 120.200 -0.010 0.000 2.150 132 E HA -0.360 3.984 4.350 -0.010 0.000 0.193 132 E C 1.600 178.187 176.600 -0.022 0.000 0.985 132 E CA 2.750 59.143 56.400 -0.012 0.000 0.814 132 E CB -0.308 29.385 29.700 -0.011 0.000 0.752 132 E HN 0.539 8.894 8.360 -0.009 0.000 0.466 133 E N 0.083 120.266 120.200 -0.028 0.000 2.268 133 E HA -0.236 4.078 4.350 -0.059 0.000 0.195 133 E C 2.005 178.566 176.600 -0.066 0.000 0.995 133 E CA 2.467 58.836 56.400 -0.051 0.000 0.836 133 E CB -1.018 28.653 29.700 -0.048 0.000 0.763 133 E HN 0.180 8.527 8.360 -0.023 0.000 0.491 134 S N -1.225 114.454 115.700 -0.034 0.000 2.370 134 S HA -0.261 4.266 4.470 -0.029 -0.075 0.226 134 S C 1.023 175.633 174.600 0.015 0.000 1.033 134 S CA 3.298 61.489 58.200 -0.014 0.000 1.011 134 S CB -0.102 63.106 63.200 0.012 0.000 0.852 134 S HN -0.289 8.321 8.310 -0.022 -0.313 0.457 135 T N -3.828 110.732 114.554 0.010 0.000 3.278 135 T HA 0.210 4.612 4.350 0.085 0.000 0.251 135 T C 0.304 175.020 174.700 0.026 0.000 1.039 135 T CA 0.586 62.706 62.100 0.034 0.000 0.935 135 T CB -0.805 68.066 68.868 0.006 0.000 1.034 135 T HN -0.533 7.705 8.240 -0.004 0.000 0.575 136 K N 1.346 121.717 120.400 -0.048 0.000 2.418 136 K HA 0.255 4.593 4.320 0.030 0.000 0.208 136 K C 0.730 177.104 176.600 -0.377 0.000 1.261 136 K CA 2.113 58.343 56.287 -0.095 0.000 0.874 136 K CB 2.177 34.611 32.500 -0.109 0.000 1.451 136 K HN -0.126 7.881 8.250 -0.091 0.188 0.466 137 T N -6.836 107.425 114.554 -0.488 0.000 2.975 137 T HA 0.183 3.986 4.350 -0.913 0.000 0.257 137 T C 0.811 175.108 174.700 -0.672 0.000 1.003 137 T CA -0.207 61.514 62.100 -0.632 0.000 0.932 137 T CB 2.294 70.979 68.868 -0.305 0.000 1.087 137 T HN -0.072 7.965 8.240 -0.338 0.000 0.512 138 G N 2.730 111.173 108.800 -0.594 0.000 2.166 138 G HA2 -0.486 3.587 3.960 -0.135 0.000 0.260 138 G HA3 -0.486 3.745 3.960 -0.035 -0.293 0.260 138 G C -0.737 174.120 174.900 -0.071 0.000 0.986 138 G CA 0.957 45.937 45.100 -0.199 0.000 0.683 138 G HN -0.436 7.557 8.290 -0.494 0.000 0.527 139 N N -4.168 114.474 118.700 -0.097 0.000 2.725 139 N HA -0.520 4.197 4.740 -0.039 0.000 0.249 139 N C -1.135 174.367 175.510 -0.013 0.000 1.103 139 N CA 1.304 54.331 53.050 -0.038 0.000 0.707 139 N CB -0.991 37.489 38.487 -0.013 0.000 1.043 139 N HN -0.092 8.161 8.380 -0.140 0.043 0.553 140 A N -5.349 117.445 122.820 -0.044 0.000 2.206 140 A HA 0.054 4.557 4.320 0.030 -0.166 0.211 140 A C -0.064 177.570 177.584 0.084 0.000 1.158 140 A CA 0.550 52.574 52.037 -0.021 0.000 0.761 140 A CB 0.566 19.472 19.000 -0.158 0.000 0.801 140 A HN -0.832 7.246 8.150 -0.095 0.015 0.473 141 G N -3.373 105.484 108.800 0.096 0.000 2.598 141 G HA2 -0.485 3.674 3.960 0.144 0.000 0.244 141 G HA3 -0.485 3.548 3.960 0.121 0.000 0.244 141 G C 0.458 175.538 174.900 0.301 0.000 1.302 141 G CA -0.683 44.514 45.100 0.162 0.000 0.903 141 G HN -0.690 7.591 8.290 0.050 0.039 0.575 142 S N 1.417 117.246 115.700 0.215 0.000 2.580 142 S HA -0.069 4.498 4.470 0.162 0.000 0.266 142 S C -0.004 174.693 174.600 0.162 0.000 1.354 142 S CA 0.967 59.270 58.200 0.172 0.000 1.008 142 S CB 0.570 63.830 63.200 0.099 0.000 0.898 142 S HN -0.172 8.547 8.310 0.166 -0.310 0.555 143 R N 1.383 121.894 120.500 0.019 0.000 2.204 143 R HA -0.019 4.097 4.340 -0.374 0.000 0.341 143 R C 0.045 176.285 176.300 -0.100 0.000 1.035 143 R CA -0.436 55.559 56.100 -0.175 0.000 0.887 143 R CB -0.188 29.990 30.300 -0.203 0.000 1.114 143 R HN 0.416 8.703 8.270 0.028 0.000 0.473 144 L N 2.880 124.049 121.223 -0.089 0.000 2.131 144 L HA -0.131 4.195 4.340 -0.023 0.000 0.206 144 L C -0.628 176.205 176.870 -0.062 0.000 1.087 144 L CA 1.938 56.751 54.840 -0.045 0.000 0.767 144 L CB 0.493 42.534 42.059 -0.031 0.000 0.917 144 L HN 0.291 8.456 8.230 -0.109 0.000 0.441 145 A N -8.381 114.388 122.820 -0.086 0.000 2.608 145 A HA 0.431 4.853 4.320 -0.062 -0.139 0.292 145 A C -2.681 174.852 177.584 -0.084 0.000 1.066 145 A CA -0.808 51.188 52.037 -0.068 0.000 0.676 145 A CB 2.494 21.466 19.000 -0.047 0.000 1.277 145 A HN -0.650 7.432 8.150 -0.112 0.000 0.413 146 c N -4.952 113.607 118.600 -0.068 0.000 3.321 146 c HA 1.140 5.856 4.570 -0.071 -0.188 0.329 146 c C -1.367 172.697 174.090 -0.043 0.000 1.394 146 c CA -2.687 53.598 56.329 -0.073 0.000 1.291 146 c CB 3.870 46.313 42.510 -0.111 0.000 1.606 146 c HN 0.115 8.312 8.230 -0.055 0.000 0.463 147 G N -1.597 107.180 108.800 -0.038 0.000 2.601 147 G HA2 0.182 4.333 3.960 -0.016 0.000 0.291 147 G HA3 0.182 4.126 3.960 -0.028 0.000 0.291 147 G C -3.242 171.640 174.900 -0.030 0.000 1.456 147 G CA 0.129 45.214 45.100 -0.026 0.000 0.804 147 G HN -0.319 7.944 8.290 -0.044 0.000 0.499 148 V N 0.504 120.399 119.914 -0.031 0.000 2.546 148 V HA 0.268 4.520 4.120 -0.054 -0.165 0.284 148 V C 0.279 176.339 176.094 -0.057 0.000 1.050 148 V CA -0.248 62.025 62.300 -0.046 0.000 0.981 148 V CB 0.965 32.764 31.823 -0.039 0.000 0.990 148 V HN 0.222 8.396 8.190 -0.027 0.000 0.474 149 I N 6.518 127.026 120.570 -0.104 0.000 2.396 149 I HA 0.043 4.293 4.170 -0.106 -0.144 0.289 149 I C -0.447 175.586 176.117 -0.141 0.000 1.056 149 I CA 0.250 61.455 61.300 -0.159 0.000 1.365 149 I CB -0.107 37.692 38.000 -0.335 0.000 1.407 149 I HN 0.367 8.504 8.210 -0.122 0.000 0.509 150 G N 6.826 115.568 108.800 -0.096 0.000 2.473 150 G HA2 0.501 4.432 3.960 -0.048 0.000 0.321 150 G HA3 0.501 4.415 3.960 -0.076 0.000 0.321 150 G C -1.912 172.951 174.900 -0.062 0.000 1.200 150 G CA -2.150 42.908 45.100 -0.070 0.000 0.963 150 G HN 0.413 8.661 8.290 -0.071 0.000 0.483 151 I N 1.174 121.714 120.570 -0.049 0.000 2.618 151 I HA -0.221 3.928 4.170 -0.034 0.000 0.284 151 I C 0.224 176.335 176.117 -0.009 0.000 1.146 151 I CA 1.420 62.702 61.300 -0.030 0.000 1.425 151 I CB -0.074 37.912 38.000 -0.024 0.000 1.383 151 I HN 0.294 8.475 8.210 -0.048 0.000 0.562 152 A N 8.146 130.971 122.820 0.007 0.000 2.350 152 A HA 0.361 4.689 4.320 0.012 0.000 0.318 152 A C -2.212 175.388 177.584 0.027 0.000 1.132 152 A CA -1.283 50.765 52.037 0.019 0.000 0.811 152 A CB 2.152 21.170 19.000 0.029 0.000 1.313 152 A HN 0.053 8.114 8.150 0.012 0.096 0.454 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.355 4.340 0.026 0.000 0.214 153 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 8.285 8.270 0.025 0.000 0.481