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 2i81_1_D DATA FIRST_RESID 3 DATA SEQUENCE TYVGKEAPFF KAEAVFGDNS FGEVNLTQFI GKKYVLLYFY PLDFTFVCPS DATA SEQUENCE EIIALDKALD AFHERNVELL GCSVDSKYTH LAWKKTPLAK GGIGNIKHTL DATA SEQUENCE LSDITKSISK DYNVLFDDSV SLRAFVLIDM NGIVQHLLVN NXAIGRSVDE DATA SEQUENCE ILRIIDAIQH HEKY 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 3 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 3 T C 0.000 174.654 174.700 -0.077 0.000 1.109 3 T CA 0.000 62.014 62.100 -0.144 0.000 1.349 3 T CB 0.000 68.744 68.868 -0.206 0.000 0.612 4 Y N 1.387 121.686 120.300 -0.002 0.000 2.458 4 Y HA 0.664 5.214 4.550 -0.001 0.000 0.256 4 Y C 0.373 176.293 175.900 0.034 0.000 1.159 4 Y CA -0.674 57.429 58.100 0.004 0.000 1.261 4 Y CB -0.096 38.346 38.460 -0.030 0.000 1.119 4 Y HN 0.277 8.557 8.280 -0.000 0.000 0.524 5 V N 2.877 122.719 119.914 -0.120 0.000 2.485 5 V HA 0.327 4.447 4.120 -0.001 0.000 0.287 5 V C 1.272 177.395 176.094 0.049 0.000 1.022 5 V CA 1.085 63.384 62.300 -0.002 0.000 1.067 5 V CB 0.181 31.948 31.823 -0.093 0.000 0.967 5 V HN 0.835 9.025 8.190 -0.000 0.000 0.479 6 G N 4.012 112.871 108.800 0.098 0.000 2.217 6 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.246 6 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.246 6 G C 0.360 175.316 174.900 0.093 0.000 0.990 6 G CA 0.091 45.241 45.100 0.082 0.000 0.627 6 G HN 0.535 8.825 8.290 -0.000 0.000 0.522 7 K N 1.004 121.476 120.400 0.119 0.000 2.393 7 K HA 0.490 4.810 4.320 -0.001 0.000 0.241 7 K C 0.651 177.336 176.600 0.140 0.000 1.055 7 K CA -0.332 56.025 56.287 0.117 0.000 0.951 7 K CB 0.753 33.321 32.500 0.114 0.000 1.285 7 K HN 0.634 8.884 8.250 -0.000 0.000 0.500 8 E N 0.191 120.456 120.200 0.110 0.000 2.383 8 E HA 0.350 4.699 4.350 -0.001 0.000 0.264 8 E C -0.557 176.098 176.600 0.091 0.000 1.050 8 E CA -0.609 55.852 56.400 0.102 0.000 0.896 8 E CB 0.666 30.411 29.700 0.075 0.000 0.982 8 E HN 0.458 8.818 8.360 -0.000 0.000 0.424 9 A N 4.156 127.037 122.820 0.102 0.000 2.488 9 A HA 0.236 4.556 4.320 -0.001 0.000 0.249 9 A C -2.059 175.503 177.584 -0.036 0.000 1.083 9 A CA -1.272 50.793 52.037 0.046 0.000 0.768 9 A CB -0.391 18.754 19.000 0.241 0.000 1.017 9 A HN 0.519 8.669 8.150 -0.000 0.000 0.496 10 P HA 0.017 4.437 4.420 -0.000 0.000 0.261 10 P C -0.269 177.082 177.300 0.085 0.000 1.183 10 P CA 0.291 63.238 63.100 -0.254 0.000 0.761 10 P CB 0.044 31.308 31.700 -0.727 0.000 0.785 11 F N 5.977 125.938 119.950 0.018 0.000 2.563 11 F HA 0.310 4.836 4.527 -0.001 0.000 0.363 11 F C -0.130 175.784 175.800 0.189 0.000 1.123 11 F CA 0.211 58.234 58.000 0.038 0.000 1.307 11 F CB -0.053 38.934 39.000 -0.020 0.000 1.115 11 F HN 0.249 8.549 8.300 -0.000 0.000 0.592 12 F N 3.767 123.241 119.950 -0.793 0.000 2.599 12 F HA 0.661 5.188 4.527 -0.001 0.000 0.311 12 F C -1.493 173.780 175.800 -0.878 0.000 1.076 12 F CA -1.334 56.322 58.000 -0.573 0.000 0.937 12 F CB 1.675 40.597 39.000 -0.130 0.000 1.282 12 F HN 0.469 8.769 8.300 -0.000 0.000 0.460 13 K N 2.339 122.613 120.400 -0.210 0.000 2.619 13 K HA 0.787 5.107 4.320 -0.001 0.000 0.251 13 K C -2.096 174.541 176.600 0.062 0.000 0.987 13 K CA -0.570 55.649 56.287 -0.113 0.000 0.844 13 K CB 1.812 34.306 32.500 -0.010 0.000 1.237 13 K HN 1.234 9.484 8.250 -0.000 0.000 0.447 14 A N 3.454 126.325 122.820 0.085 0.000 2.572 14 A HA 0.468 4.788 4.320 -0.001 0.000 0.295 14 A C -1.206 176.386 177.584 0.012 0.000 1.072 14 A CA -0.815 51.251 52.037 0.049 0.000 0.691 14 A CB 1.225 20.250 19.000 0.041 0.000 1.291 14 A HN 0.755 8.905 8.150 -0.000 0.000 0.404 15 E N 0.006 120.188 120.200 -0.030 0.000 2.398 15 E HA 0.456 4.806 4.350 -0.001 0.000 0.263 15 E C 0.028 176.569 176.600 -0.098 0.000 1.046 15 E CA 0.315 56.667 56.400 -0.079 0.000 0.908 15 E CB 1.143 30.763 29.700 -0.134 0.000 0.963 15 E HN 0.867 9.227 8.360 -0.000 0.000 0.431 16 A N 2.070 124.788 122.820 -0.170 0.000 2.572 16 A HA 0.497 4.817 4.320 -0.001 0.000 0.295 16 A C -1.186 176.195 177.584 -0.338 0.000 1.072 16 A CA -0.700 51.189 52.037 -0.246 0.000 0.691 16 A CB 1.568 20.372 19.000 -0.328 0.000 1.291 16 A HN 0.323 8.473 8.150 -0.000 0.000 0.404 17 V N 2.226 122.010 119.914 -0.215 0.000 2.347 17 V HA 0.400 4.519 4.120 -0.001 0.000 0.280 17 V C -0.354 175.591 176.094 -0.250 0.000 1.021 17 V CA -0.132 62.072 62.300 -0.160 0.000 0.847 17 V CB 0.223 32.080 31.823 0.056 0.000 0.990 17 V HN 0.719 8.909 8.190 -0.000 0.000 0.444 18 F N 1.902 121.859 119.950 0.011 0.000 2.390 18 F HA 0.400 4.927 4.527 -0.000 0.000 0.307 18 F C 1.893 177.668 175.800 -0.042 0.000 1.227 18 F CA 0.312 58.309 58.000 -0.005 0.000 1.179 18 F CB 0.468 39.473 39.000 0.009 0.000 1.280 18 F HN 0.563 8.863 8.300 -0.000 0.000 0.548 19 G N 0.060 108.980 108.800 0.200 0.000 2.450 19 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.220 19 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.220 19 G C 1.021 175.947 174.900 0.044 0.000 1.130 19 G CA 1.058 46.200 45.100 0.071 0.000 0.760 19 G HN 0.743 9.033 8.290 -0.000 0.000 0.557 20 D N -0.484 119.960 120.400 0.072 0.000 2.328 20 D HA 0.031 4.671 4.640 -0.001 0.000 0.226 20 D C 0.866 177.166 176.300 -0.001 0.000 1.066 20 D CA 0.006 54.023 54.000 0.029 0.000 0.861 20 D CB -0.407 40.407 40.800 0.024 0.000 0.912 20 D HN 0.167 8.537 8.370 -0.000 0.000 0.521 21 N N -0.739 117.954 118.700 -0.012 0.000 2.948 21 N HA -0.176 4.564 4.740 -0.001 0.000 0.239 21 N C -0.541 174.819 175.510 -0.251 0.000 0.954 21 N CA 1.085 54.070 53.050 -0.109 0.000 0.941 21 N CB -1.854 36.573 38.487 -0.101 0.000 1.101 21 N HN 0.549 8.929 8.380 -0.000 0.000 0.579 22 S N -0.540 115.091 115.700 -0.115 0.000 2.601 22 S HA 0.653 5.122 4.470 -0.001 0.000 0.271 22 S C 0.271 174.774 174.600 -0.161 0.000 1.305 22 S CA -0.702 57.404 58.200 -0.157 0.000 1.022 22 S CB 0.956 64.197 63.200 0.068 0.000 0.940 22 S HN 0.169 8.479 8.310 -0.000 0.000 0.525 23 F N 0.640 120.603 119.950 0.022 0.000 2.378 23 F HA 0.719 5.245 4.527 -0.000 0.000 0.325 23 F C 1.336 177.134 175.800 -0.004 0.000 1.097 23 F CA 0.136 58.077 58.000 -0.098 0.000 1.079 23 F CB 1.623 40.554 39.000 -0.115 0.000 1.240 23 F HN 1.035 9.335 8.300 -0.000 0.000 0.519 24 G N 0.876 109.726 108.800 0.083 0.000 2.428 24 G HA2 0.382 4.342 3.960 -0.001 0.000 0.304 24 G HA3 0.382 4.342 3.960 -0.001 0.000 0.304 24 G C -2.126 172.797 174.900 0.039 0.000 1.303 24 G CA -0.868 44.339 45.100 0.178 0.000 0.825 24 G HN 0.483 8.773 8.290 -0.000 0.000 0.484 25 E N -0.898 119.392 120.200 0.150 0.000 2.199 25 E HA 0.596 4.945 4.350 -0.001 0.000 0.269 25 E C -1.104 175.589 176.600 0.155 0.000 0.899 25 E CA -0.724 55.733 56.400 0.094 0.000 0.772 25 E CB 2.866 32.609 29.700 0.072 0.000 1.155 25 E HN 0.263 8.623 8.360 -0.000 0.000 0.408 26 V N 3.943 123.928 119.914 0.118 0.000 2.540 26 V HA 0.380 4.500 4.120 -0.001 0.000 0.302 26 V C -0.128 176.000 176.094 0.057 0.000 1.035 26 V CA -0.839 61.547 62.300 0.143 0.000 0.873 26 V CB 1.604 33.596 31.823 0.281 0.000 0.992 26 V HN 0.729 8.919 8.190 -0.000 0.000 0.428 27 N N 3.786 122.415 118.700 -0.118 0.000 2.469 27 N HA 0.428 5.168 4.740 -0.001 0.000 0.286 27 N C 0.573 175.727 175.510 -0.595 0.000 1.275 27 N CA -0.851 51.964 53.050 -0.392 0.000 0.790 27 N CB 2.972 41.315 38.487 -0.240 0.000 1.446 27 N HN 0.487 8.867 8.380 -0.000 0.000 0.501 28 L N 0.414 121.028 121.223 -1.015 0.000 2.109 28 L HA -0.099 4.240 4.340 -0.001 0.000 0.207 28 L C 2.041 178.803 176.870 -0.179 0.000 1.086 28 L CA 1.475 55.918 54.840 -0.662 0.000 0.760 28 L CB -0.437 41.169 42.059 -0.755 0.000 0.910 28 L HN 0.689 8.919 8.230 -0.000 0.000 0.437 29 T N -0.263 114.244 114.554 -0.079 0.000 2.737 29 T HA -0.306 4.044 4.350 -0.001 0.000 0.269 29 T C 1.656 176.286 174.700 -0.116 0.000 1.040 29 T CA 1.780 63.876 62.100 -0.006 0.000 1.142 29 T CB -0.372 68.536 68.868 0.068 0.000 0.861 29 T HN 0.623 8.863 8.240 -0.000 0.000 0.456 30 Q N 0.229 119.849 119.800 -0.300 0.000 2.437 30 Q HA -0.013 4.327 4.340 -0.001 0.000 0.210 30 Q C 1.369 177.097 176.000 -0.455 0.000 0.972 30 Q CA 1.196 56.746 55.803 -0.422 0.000 0.903 30 Q CB -0.499 27.895 28.738 -0.574 0.000 0.967 30 Q HN 0.590 8.860 8.270 -0.000 0.000 0.486 31 F N 1.314 121.262 119.950 -0.004 0.000 2.653 31 F HA 0.246 4.773 4.527 -0.001 0.000 0.288 31 F C 1.279 177.074 175.800 -0.008 0.000 1.121 31 F CA -1.012 56.992 58.000 0.008 0.000 1.384 31 F CB 0.318 39.335 39.000 0.028 0.000 1.115 31 F HN 0.071 8.371 8.300 -0.000 0.000 0.599 32 I N 0.967 121.618 120.570 0.135 0.000 2.683 32 I HA 0.252 4.421 4.170 -0.001 0.000 0.286 32 I C 1.090 177.229 176.117 0.036 0.000 1.175 32 I CA 0.914 62.257 61.300 0.072 0.000 1.429 32 I CB 0.077 38.109 38.000 0.054 0.000 1.371 32 I HN 0.484 8.694 8.210 -0.000 0.000 0.569 33 G N 5.419 114.223 108.800 0.007 0.000 2.155 33 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.257 33 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.257 33 G C 0.702 175.607 174.900 0.008 0.000 0.983 33 G CA 0.741 45.839 45.100 -0.004 0.000 0.676 33 G HN 0.807 9.097 8.290 -0.000 0.000 0.528 34 K N -1.318 119.101 120.400 0.031 0.000 2.585 34 K HA 0.215 4.535 4.320 -0.001 0.000 0.198 34 K C 0.684 177.337 176.600 0.089 0.000 1.403 34 K CA 0.328 56.656 56.287 0.068 0.000 1.021 34 K CB 0.844 33.404 32.500 0.100 0.000 1.558 34 K HN 0.253 8.503 8.250 -0.000 0.000 0.524 35 K N 0.576 121.037 120.400 0.102 0.000 2.508 35 K HA 0.351 4.671 4.320 -0.001 0.000 0.260 35 K C -1.385 175.210 176.600 -0.008 0.000 0.949 35 K CA -0.752 55.599 56.287 0.107 0.000 0.834 35 K CB 1.934 34.529 32.500 0.158 0.000 1.365 35 K HN -0.129 8.121 8.250 -0.000 0.000 0.437 36 Y N 0.199 120.512 120.300 0.022 0.000 2.326 36 Y HA 0.262 4.812 4.550 -0.001 0.000 0.333 36 Y C 0.368 176.215 175.900 -0.088 0.000 1.240 36 Y CA -0.587 57.515 58.100 0.005 0.000 1.365 36 Y CB 0.937 39.410 38.460 0.022 0.000 1.289 36 Y HN 0.060 8.340 8.280 -0.000 0.000 0.548 37 V N 4.500 124.453 119.914 0.065 0.000 2.483 37 V HA 0.227 4.347 4.120 -0.001 0.000 0.297 37 V C -0.596 175.492 176.094 -0.009 0.000 1.027 37 V CA -0.953 61.295 62.300 -0.087 0.000 0.855 37 V CB 1.764 33.524 31.823 -0.105 0.000 0.995 37 V HN 0.606 8.796 8.190 -0.000 0.000 0.424 38 L N 6.085 127.254 121.223 -0.091 0.000 2.272 38 L HA 0.514 4.854 4.340 -0.001 0.000 0.284 38 L C -0.620 176.211 176.870 -0.066 0.000 1.045 38 L CA -0.338 54.470 54.840 -0.054 0.000 0.842 38 L CB 0.828 42.782 42.059 -0.175 0.000 1.224 38 L HN 0.569 8.799 8.230 -0.000 0.000 0.430 39 L N 6.237 127.427 121.223 -0.054 0.000 2.260 39 L HA 0.340 4.679 4.340 -0.001 0.000 0.289 39 L C -0.911 175.887 176.870 -0.120 0.000 1.057 39 L CA -0.663 54.020 54.840 -0.263 0.000 0.811 39 L CB 0.725 42.512 42.059 -0.453 0.000 1.184 39 L HN 0.513 8.743 8.230 -0.000 0.000 0.429 40 Y N 2.830 122.978 120.300 -0.253 0.000 2.409 40 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 40 Y C -1.405 174.286 175.900 -0.348 0.000 1.033 40 Y CA -1.418 56.601 58.100 -0.135 0.000 1.094 40 Y CB 0.931 39.434 38.460 0.072 0.000 1.210 40 Y HN 0.254 8.534 8.280 -0.000 0.000 0.456 41 F N 4.016 123.941 119.950 -0.042 0.000 2.450 41 F HA 0.549 5.075 4.527 -0.001 0.000 0.332 41 F C -0.628 175.215 175.800 0.070 0.000 1.093 41 F CA -1.056 56.878 58.000 -0.110 0.000 1.003 41 F CB 1.376 40.285 39.000 -0.151 0.000 1.151 41 F HN 0.623 8.923 8.300 -0.000 0.000 0.474 42 Y N 1.180 121.566 120.300 0.144 0.000 2.553 42 Y HA 0.632 5.181 4.550 -0.001 0.000 0.347 42 Y C -2.715 173.245 175.900 0.101 0.000 1.019 42 Y CA -3.133 55.042 58.100 0.125 0.000 1.032 42 Y CB 0.841 39.405 38.460 0.174 0.000 1.284 42 Y HN 0.218 8.498 8.280 -0.000 0.000 0.466 43 P HA -0.037 4.383 4.420 -0.000 0.000 0.211 43 P C -0.627 176.680 177.300 0.012 0.000 1.179 43 P CA 1.499 64.632 63.100 0.054 0.000 0.910 43 P CB 0.492 32.241 31.700 0.082 0.000 0.785 44 L N -1.982 119.316 121.223 0.125 0.000 2.466 44 L HA 0.342 4.681 4.340 -0.001 0.000 0.258 44 L C -0.713 176.157 176.870 -0.001 0.000 0.973 44 L CA -1.167 53.699 54.840 0.044 0.000 0.826 44 L CB 2.182 44.254 42.059 0.020 0.000 1.372 44 L HN -0.247 7.983 8.230 -0.000 0.000 0.409 45 D N 1.117 121.370 120.400 -0.245 0.000 2.368 45 D HA 0.267 4.906 4.640 -0.001 0.000 0.240 45 D C 0.099 175.889 176.300 -0.849 0.000 1.169 45 D CA 0.525 53.836 54.000 -1.148 0.000 0.906 45 D CB 0.281 40.487 40.800 -0.989 0.000 1.187 45 D HN 0.372 8.742 8.370 -0.000 0.000 0.435 46 F N -1.646 117.540 119.950 -1.274 0.000 3.091 46 F HA -0.263 4.264 4.527 -0.000 0.000 0.288 46 F C 0.646 176.418 175.800 -0.047 0.000 0.907 46 F CA 0.325 58.112 58.000 -0.355 0.000 1.028 46 F CB -2.259 36.588 39.000 -0.254 0.000 1.022 46 F HN 0.099 8.399 8.300 -0.000 0.000 0.665 47 T N -0.813 113.820 114.554 0.131 0.000 2.897 47 T HA 0.347 4.697 4.350 -0.001 0.000 0.278 47 T C 0.782 175.662 174.700 0.300 0.000 0.981 47 T CA -0.400 61.826 62.100 0.210 0.000 0.973 47 T CB 1.425 70.395 68.868 0.169 0.000 1.092 47 T HN 0.131 8.371 8.240 -0.000 0.000 0.543 48 F N 0.348 120.378 119.950 0.133 0.000 2.187 48 F HA 0.004 4.531 4.527 -0.001 0.000 0.295 48 F C 2.086 177.950 175.800 0.107 0.000 1.091 48 F CA 1.022 59.093 58.000 0.118 0.000 1.308 48 F CB -0.011 39.039 39.000 0.083 0.000 1.030 48 F HN 0.275 8.575 8.300 -0.000 0.000 0.487 49 V N -1.157 118.871 119.914 0.190 0.000 2.446 49 V HA -0.247 3.873 4.120 -0.001 0.000 0.244 49 V C 2.368 178.491 176.094 0.047 0.000 1.039 49 V CA 1.462 63.818 62.300 0.093 0.000 1.045 49 V CB -0.671 31.231 31.823 0.133 0.000 0.681 49 V HN 0.493 8.683 8.190 -0.000 0.000 0.459 50 C N 0.243 119.614 119.300 0.118 0.000 2.422 50 C HA -0.047 4.413 4.460 -0.001 0.000 0.279 50 C C 0.520 175.523 174.990 0.021 0.000 1.305 50 C CA 0.922 60.009 59.018 0.116 0.000 1.757 50 C CB -1.971 25.911 27.740 0.238 0.000 1.962 50 C HN 0.476 8.706 8.230 -0.000 0.000 0.499 51 P HA -0.106 4.314 4.420 -0.000 0.000 0.216 51 P C 1.885 179.056 177.300 -0.216 0.000 1.153 51 P CA 2.492 65.469 63.100 -0.206 0.000 0.848 51 P CB -0.305 31.284 31.700 -0.184 0.000 0.787 52 S N -0.364 115.239 115.700 -0.162 0.000 2.399 52 S HA -0.194 4.275 4.470 -0.001 0.000 0.231 52 S C 1.854 176.383 174.600 -0.118 0.000 1.022 52 S CA 1.165 59.281 58.200 -0.142 0.000 0.983 52 S CB -1.202 61.923 63.200 -0.126 0.000 0.803 52 S HN 0.235 8.545 8.310 -0.000 0.000 0.480 53 E N 1.228 121.362 120.200 -0.109 0.000 2.047 53 E HA -0.016 4.333 4.350 -0.001 0.000 0.191 53 E C 2.059 178.558 176.600 -0.168 0.000 0.987 53 E CA 1.426 57.760 56.400 -0.110 0.000 0.799 53 E CB -0.370 29.276 29.700 -0.089 0.000 0.752 53 E HN 0.564 8.924 8.360 -0.000 0.000 0.449 54 I N 0.891 121.347 120.570 -0.190 0.000 2.252 54 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 54 I C 2.302 178.358 176.117 -0.103 0.000 1.102 54 I CA 0.961 62.167 61.300 -0.156 0.000 1.385 54 I CB -0.146 37.718 38.000 -0.227 0.000 1.064 54 I HN 0.080 8.290 8.210 -0.000 0.000 0.414 55 I N 0.712 121.186 120.570 -0.160 0.000 2.226 55 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 55 I C 2.765 178.835 176.117 -0.079 0.000 1.100 55 I CA 1.377 62.601 61.300 -0.128 0.000 1.374 55 I CB -0.460 37.444 38.000 -0.159 0.000 1.057 55 I HN 0.165 8.375 8.210 -0.000 0.000 0.413 56 A N 0.660 123.428 122.820 -0.086 0.000 1.933 56 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 56 A C 2.298 179.854 177.584 -0.048 0.000 1.175 56 A CA 1.375 53.373 52.037 -0.065 0.000 0.628 56 A CB -0.790 18.172 19.000 -0.064 0.000 0.814 56 A HN 0.376 8.526 8.150 -0.000 0.000 0.444 57 L N -0.910 120.268 121.223 -0.075 0.000 2.093 57 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 57 L C 2.294 179.157 176.870 -0.013 0.000 1.085 57 L CA 1.742 56.539 54.840 -0.071 0.000 0.755 57 L CB -0.378 41.485 42.059 -0.326 0.000 0.904 57 L HN 0.434 8.664 8.230 -0.000 0.000 0.435 58 D N -0.283 120.134 120.400 0.029 0.000 2.224 58 D HA -0.188 4.452 4.640 -0.001 0.000 0.205 58 D C 2.117 178.457 176.300 0.067 0.000 0.965 58 D CA 0.791 54.866 54.000 0.125 0.000 0.852 58 D CB 0.252 41.160 40.800 0.179 0.000 0.947 58 D HN -0.071 8.299 8.370 -0.000 0.000 0.494 59 K N -0.152 120.260 120.400 0.019 0.000 2.097 59 K HA 0.101 4.421 4.320 -0.001 0.000 0.205 59 K C 1.355 177.951 176.600 -0.005 0.000 1.050 59 K CA 1.154 57.440 56.287 -0.002 0.000 0.938 59 K CB -0.081 32.402 32.500 -0.028 0.000 0.718 59 K HN 0.093 8.343 8.250 -0.000 0.000 0.442 60 A N 0.345 123.161 122.820 -0.006 0.000 2.411 60 A HA 0.156 4.475 4.320 -0.001 0.000 0.251 60 A C 1.432 179.004 177.584 -0.020 0.000 1.317 60 A CA -0.181 51.815 52.037 -0.070 0.000 0.904 60 A CB -0.537 18.358 19.000 -0.174 0.000 0.993 60 A HN 0.317 8.467 8.150 -0.000 0.000 0.504 61 L N -0.837 120.437 121.223 0.084 0.000 2.079 61 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 61 L C 1.663 178.554 176.870 0.035 0.000 1.081 61 L CA 1.570 56.477 54.840 0.111 0.000 0.752 61 L CB -0.173 41.942 42.059 0.094 0.000 0.896 61 L HN 0.424 8.654 8.230 -0.000 0.000 0.433 62 D N -0.299 120.143 120.400 0.070 0.000 2.178 62 D HA -0.134 4.506 4.640 -0.001 0.000 0.202 62 D C 2.123 178.426 176.300 0.004 0.000 0.974 62 D CA 1.249 55.314 54.000 0.108 0.000 0.841 62 D CB 0.185 41.024 40.800 0.066 0.000 0.953 62 D HN 0.405 8.775 8.370 -0.000 0.000 0.478 63 A N 0.209 122.948 122.820 -0.134 0.000 1.930 63 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 63 A C 2.008 179.411 177.584 -0.302 0.000 1.175 63 A CA 0.865 52.743 52.037 -0.265 0.000 0.627 63 A CB -0.881 17.864 19.000 -0.426 0.000 0.815 63 A HN 0.158 8.308 8.150 -0.000 0.000 0.443 64 F N -0.864 118.990 119.950 -0.160 0.000 2.163 64 F HA -0.099 4.427 4.527 -0.000 0.000 0.297 64 F C 2.352 178.057 175.800 -0.158 0.000 1.094 64 F CA 1.611 59.489 58.000 -0.204 0.000 1.290 64 F CB -0.445 38.383 39.000 -0.287 0.000 1.017 64 F HN 0.320 8.620 8.300 -0.000 0.000 0.483 65 H N -0.882 118.267 119.070 0.132 0.000 2.456 65 H HA -0.144 4.412 4.556 -0.001 0.000 0.296 65 H C 2.079 177.427 175.328 0.033 0.000 1.079 65 H CA 1.264 57.358 56.048 0.075 0.000 1.322 65 H CB -0.037 29.759 29.762 0.057 0.000 1.388 65 H HN 0.299 8.579 8.280 -0.000 0.000 0.538 66 E N 0.968 121.232 120.200 0.106 0.000 2.072 66 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 66 E C 1.331 177.929 176.600 -0.003 0.000 0.985 66 E CA 0.676 57.094 56.400 0.029 0.000 0.801 66 E CB 0.263 29.947 29.700 -0.026 0.000 0.750 66 E HN 0.470 8.830 8.360 -0.000 0.000 0.452 67 R N 0.507 120.985 120.500 -0.036 0.000 2.363 67 R HA 0.083 4.423 4.340 -0.001 0.000 0.236 67 R C 0.191 176.457 176.300 -0.057 0.000 0.966 67 R CA 0.178 56.222 56.100 -0.093 0.000 1.100 67 R CB -0.870 29.324 30.300 -0.178 0.000 1.125 67 R HN 0.232 8.502 8.270 -0.000 0.000 0.514 68 N N 0.526 119.265 118.700 0.065 0.000 2.740 68 N HA -0.181 4.558 4.740 -0.001 0.000 0.248 68 N C -1.126 174.510 175.510 0.209 0.000 1.062 68 N CA 0.526 53.672 53.050 0.160 0.000 0.704 68 N CB -0.355 38.257 38.487 0.208 0.000 0.968 68 N HN 0.189 8.569 8.380 -0.000 0.000 0.547 69 V N 1.256 121.249 119.914 0.132 0.000 2.409 69 V HA 0.409 4.528 4.120 -0.001 0.000 0.291 69 V C -0.160 175.922 176.094 -0.019 0.000 1.020 69 V CA -0.627 61.736 62.300 0.105 0.000 0.848 69 V CB 1.743 33.629 31.823 0.105 0.000 0.990 69 V HN 0.301 8.491 8.190 -0.000 0.000 0.430 70 E N 5.507 125.639 120.200 -0.113 0.000 2.223 70 E HA 0.321 4.671 4.350 -0.001 0.000 0.282 70 E C -0.718 175.701 176.600 -0.302 0.000 1.046 70 E CA -0.036 56.229 56.400 -0.224 0.000 0.857 70 E CB 1.089 30.518 29.700 -0.452 0.000 1.055 70 E HN 0.801 9.161 8.360 -0.000 0.000 0.409 71 L N 6.381 127.406 121.223 -0.330 0.000 2.281 71 L HA 0.338 4.677 4.340 -0.001 0.000 0.285 71 L C -0.921 175.841 176.870 -0.179 0.000 1.074 71 L CA -0.472 54.118 54.840 -0.416 0.000 0.817 71 L CB 0.333 41.977 42.059 -0.692 0.000 1.168 71 L HN 0.600 8.830 8.230 -0.000 0.000 0.434 72 L N 4.751 125.872 121.223 -0.170 0.000 2.404 72 L HA 0.472 4.812 4.340 -0.001 0.000 0.272 72 L C 0.346 176.895 176.870 -0.534 0.000 0.980 72 L CA -0.544 54.172 54.840 -0.206 0.000 0.836 72 L CB 1.812 43.733 42.059 -0.230 0.000 1.238 72 L HN 0.580 8.810 8.230 -0.000 0.000 0.408 73 G N 1.176 109.616 108.800 -0.599 0.000 2.420 73 G HA2 0.467 4.426 3.960 -0.001 0.000 0.284 73 G HA3 0.467 4.426 3.960 -0.001 0.000 0.284 73 G C -1.078 173.410 174.900 -0.686 0.000 1.177 73 G CA -0.233 44.176 45.100 -1.153 0.000 0.841 73 G HN 0.628 8.918 8.290 -0.000 0.000 0.527 74 C N 1.838 120.689 119.300 -0.749 0.000 2.701 74 C HA 0.863 5.323 4.460 -0.001 0.000 0.336 74 C C -0.016 174.596 174.990 -0.631 0.000 1.123 74 C CA -0.135 58.493 59.018 -0.649 0.000 1.326 74 C CB 0.398 27.554 27.740 -0.972 0.000 1.833 74 C HN 1.213 9.443 8.230 -0.000 0.000 0.473 75 S N 2.968 118.406 115.700 -0.437 0.000 2.671 75 S HA 0.559 5.029 4.470 -0.001 0.000 0.277 75 S C 0.431 174.928 174.600 -0.172 0.000 1.165 75 S CA 0.049 57.993 58.200 -0.427 0.000 0.822 75 S CB 0.979 63.699 63.200 -0.801 0.000 1.150 75 S HN 1.778 10.088 8.310 -0.000 0.000 0.479 76 V N -1.703 118.129 119.914 -0.137 0.000 3.380 76 V HA 0.184 4.304 4.120 -0.001 0.000 0.268 76 V C 0.255 176.282 176.094 -0.112 0.000 1.168 76 V CA 0.478 62.726 62.300 -0.087 0.000 1.156 76 V CB -1.304 30.488 31.823 -0.052 0.000 0.785 76 V HN 0.737 8.927 8.190 -0.000 0.000 0.487 77 D N 2.450 122.752 120.400 -0.163 0.000 2.382 77 D HA 0.219 4.858 4.640 -0.001 0.000 0.240 77 D C 0.777 176.876 176.300 -0.336 0.000 1.146 77 D CA 0.871 54.736 54.000 -0.225 0.000 0.897 77 D CB 1.544 42.194 40.800 -0.250 0.000 1.197 77 D HN 0.614 8.984 8.370 -0.000 0.000 0.432 78 S N 0.346 115.899 115.700 -0.245 0.000 2.608 78 S HA 0.036 4.506 4.470 -0.001 0.000 0.261 78 S C 1.184 175.567 174.600 -0.362 0.000 1.314 78 S CA -0.458 57.617 58.200 -0.208 0.000 0.992 78 S CB 1.064 64.254 63.200 -0.017 0.000 0.935 78 S HN 0.487 8.797 8.310 -0.000 0.000 0.564 79 K N 0.018 120.223 120.400 -0.325 0.000 2.147 79 K HA -0.154 4.166 4.320 -0.001 0.000 0.205 79 K C 1.435 177.926 176.600 -0.181 0.000 1.049 79 K CA 1.675 57.774 56.287 -0.313 0.000 0.936 79 K CB -0.725 31.400 32.500 -0.626 0.000 0.722 79 K HN 0.701 8.951 8.250 -0.000 0.000 0.446 80 Y N 2.126 122.391 120.300 -0.058 0.000 2.263 80 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 80 Y C 2.586 178.569 175.900 0.139 0.000 1.130 80 Y CA 1.426 59.576 58.100 0.082 0.000 1.179 80 Y CB -0.463 38.003 38.460 0.011 0.000 0.998 80 Y HN 0.069 8.349 8.280 -0.000 0.000 0.532 81 T N -1.197 113.480 114.554 0.204 0.000 2.788 81 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 81 T C 1.401 176.264 174.700 0.271 0.000 1.044 81 T CA 1.687 63.915 62.100 0.213 0.000 1.139 81 T CB -0.332 68.579 68.868 0.070 0.000 0.867 81 T HN 0.367 8.607 8.240 -0.000 0.000 0.454 82 H N 0.712 119.894 119.070 0.187 0.000 2.293 82 H HA 0.043 4.599 4.556 -0.000 0.000 0.300 82 H C 2.251 177.709 175.328 0.217 0.000 1.082 82 H CA 0.948 57.117 56.048 0.202 0.000 1.308 82 H CB -0.914 28.925 29.762 0.128 0.000 1.375 82 H HN 0.172 8.452 8.280 -0.000 0.000 0.495 83 L N 0.796 122.231 121.223 0.355 0.000 2.012 83 L HA -0.109 4.231 4.340 -0.001 0.000 0.210 83 L C 2.426 179.452 176.870 0.261 0.000 1.073 83 L CA 1.971 56.969 54.840 0.263 0.000 0.748 83 L CB -0.920 41.316 42.059 0.294 0.000 0.891 83 L HN 0.219 8.449 8.230 -0.000 0.000 0.431 84 A N -1.845 121.177 122.820 0.338 0.000 2.015 84 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 84 A C 2.079 179.945 177.584 0.469 0.000 1.163 84 A CA 1.427 53.691 52.037 0.378 0.000 0.646 84 A CB -1.210 18.043 19.000 0.421 0.000 0.806 84 A HN 0.721 8.871 8.150 -0.000 0.000 0.448 85 W N 1.003 122.377 121.300 0.123 0.000 2.418 85 W HA -0.003 4.657 4.660 -0.000 0.000 0.292 85 W C 1.934 178.402 176.519 -0.086 0.000 1.213 85 W CA 1.292 58.525 57.345 -0.186 0.000 1.283 85 W CB -0.192 28.983 29.460 -0.475 0.000 1.119 85 W HN 0.305 8.485 8.180 -0.000 0.000 0.542 86 K N -0.129 120.316 120.400 0.074 0.000 2.097 86 K HA -0.143 4.177 4.320 -0.001 0.000 0.206 86 K C 1.888 178.484 176.600 -0.007 0.000 1.049 86 K CA 1.402 57.654 56.287 -0.059 0.000 0.933 86 K CB -0.281 32.199 32.500 -0.032 0.000 0.717 86 K HN 0.052 8.302 8.250 -0.000 0.000 0.442 87 K N 0.651 121.101 120.400 0.083 0.000 2.432 87 K HA 0.017 4.337 4.320 -0.001 0.000 0.196 87 K C 0.259 176.924 176.600 0.108 0.000 1.038 87 K CA 0.488 56.827 56.287 0.087 0.000 0.986 87 K CB 0.173 32.740 32.500 0.110 0.000 0.782 87 K HN 0.091 8.341 8.250 -0.000 0.000 0.485 88 T N 4.473 119.124 114.554 0.161 0.000 2.870 88 T HA 0.101 4.450 4.350 -0.001 0.000 0.300 88 T C -2.323 172.425 174.700 0.081 0.000 0.989 88 T CA -1.251 60.963 62.100 0.189 0.000 1.139 88 T CB 1.011 70.110 68.868 0.384 0.000 0.920 88 T HN 0.080 8.320 8.240 -0.000 0.000 0.537 89 P HA 0.135 4.555 4.420 -0.000 0.000 0.269 89 P C 0.978 178.287 177.300 0.015 0.000 1.209 89 P CA -0.326 62.792 63.100 0.029 0.000 0.776 89 P CB 0.781 32.504 31.700 0.039 0.000 0.876 90 L N 1.890 123.098 121.223 -0.026 0.000 2.081 90 L HA -0.265 4.075 4.340 -0.001 0.000 0.212 90 L C 2.572 179.438 176.870 -0.006 0.000 1.080 90 L CA 2.122 56.934 54.840 -0.046 0.000 0.754 90 L CB -1.115 40.906 42.059 -0.063 0.000 0.893 90 L HN 0.412 8.642 8.230 -0.000 0.000 0.433 91 A N -0.530 122.299 122.820 0.016 0.000 1.972 91 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 91 A C 2.180 179.806 177.584 0.069 0.000 1.169 91 A CA 1.396 53.455 52.037 0.036 0.000 0.635 91 A CB -0.188 18.833 19.000 0.035 0.000 0.810 91 A HN 0.225 8.375 8.150 -0.000 0.000 0.446 92 K N -1.615 118.839 120.400 0.090 0.000 2.404 92 K HA 0.191 4.510 4.320 -0.001 0.000 0.194 92 K C 0.947 177.664 176.600 0.194 0.000 1.023 92 K CA 0.774 57.143 56.287 0.136 0.000 1.094 92 K CB 0.344 32.930 32.500 0.144 0.000 0.841 92 K HN 0.762 9.012 8.250 -0.000 0.000 0.523 93 G N 0.944 109.839 108.800 0.159 0.000 2.143 93 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.175 93 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.175 93 G C 0.391 175.418 174.900 0.212 0.000 1.004 93 G CA -0.265 44.953 45.100 0.197 0.000 0.671 93 G HN 0.447 8.737 8.290 -0.000 0.000 0.512 94 G N -0.183 108.660 108.800 0.073 0.000 2.507 94 G HA2 0.615 4.575 3.960 -0.001 0.000 0.271 94 G HA3 0.615 4.575 3.960 -0.001 0.000 0.271 94 G C 1.266 175.874 174.900 -0.486 0.000 1.189 94 G CA -0.251 44.748 45.100 -0.167 0.000 0.859 94 G HN 1.017 9.307 8.290 -0.000 0.000 0.542 95 I N -0.818 119.193 120.570 -0.931 0.000 3.419 95 I HA 0.382 4.552 4.170 -0.001 0.000 0.286 95 I C 1.291 177.142 176.117 -0.443 0.000 1.268 95 I CA 0.331 61.146 61.300 -0.809 0.000 1.414 95 I CB -0.704 36.587 38.000 -1.181 0.000 1.074 95 I HN 0.882 9.092 8.210 -0.000 0.000 0.457 96 G N 2.401 111.003 108.800 -0.331 0.000 2.698 96 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.233 96 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.233 96 G C -0.267 174.530 174.900 -0.172 0.000 1.352 96 G CA 0.263 45.249 45.100 -0.189 0.000 0.879 96 G HN 0.481 8.771 8.290 -0.000 0.000 0.567 97 N N 0.991 119.622 118.700 -0.114 0.000 3.243 97 N HA 0.339 5.078 4.740 -0.001 0.000 0.310 97 N C 1.115 176.567 175.510 -0.098 0.000 1.313 97 N CA 0.346 53.342 53.050 -0.091 0.000 1.204 97 N CB -0.863 37.592 38.487 -0.054 0.000 1.483 97 N HN 0.769 9.149 8.380 -0.000 0.000 0.553 98 I N -2.217 118.262 120.570 -0.152 0.000 2.948 98 I HA 0.018 4.188 4.170 -0.001 0.000 0.290 98 I C 0.733 176.773 176.117 -0.128 0.000 1.226 98 I CA 0.223 61.428 61.300 -0.158 0.000 1.413 98 I CB 0.886 38.715 38.000 -0.285 0.000 1.352 98 I HN 0.052 8.262 8.210 -0.000 0.000 0.597 99 K N 2.754 123.128 120.400 -0.044 0.000 2.358 99 K HA 0.127 4.446 4.320 -0.001 0.000 0.197 99 K C 0.166 176.814 176.600 0.081 0.000 1.025 99 K CA -0.134 56.169 56.287 0.027 0.000 1.104 99 K CB -0.028 32.520 32.500 0.080 0.000 0.855 99 K HN 0.753 9.003 8.250 -0.000 0.000 0.531 100 H N -0.578 118.514 119.070 0.036 0.000 2.508 100 H HA 0.278 4.833 4.556 -0.000 0.000 0.344 100 H C -0.608 174.745 175.328 0.042 0.000 1.192 100 H CA -0.376 55.698 56.048 0.043 0.000 1.290 100 H CB 0.663 30.420 29.762 -0.008 0.000 1.571 100 H HN -0.289 7.991 8.280 -0.000 0.000 0.555 101 T N 2.522 117.167 114.554 0.152 0.000 2.907 101 T HA 0.299 4.649 4.350 -0.001 0.000 0.298 101 T C 0.546 175.214 174.700 -0.054 0.000 1.017 101 T CA -0.480 61.663 62.100 0.072 0.000 1.118 101 T CB 0.239 69.236 68.868 0.216 0.000 0.948 101 T HN 0.321 8.561 8.240 -0.000 0.000 0.531 102 L N 3.704 124.821 121.223 -0.177 0.000 2.305 102 L HA 0.473 4.812 4.340 -0.001 0.000 0.284 102 L C -0.203 176.543 176.870 -0.208 0.000 1.013 102 L CA -0.815 53.847 54.840 -0.297 0.000 0.819 102 L CB 1.018 42.734 42.059 -0.572 0.000 1.227 102 L HN 0.402 8.632 8.230 -0.000 0.000 0.417 103 L N 1.974 123.088 121.223 -0.183 0.000 2.375 103 L HA 0.343 4.683 4.340 -0.001 0.000 0.271 103 L C 0.616 177.523 176.870 0.061 0.000 1.107 103 L CA -0.089 54.695 54.840 -0.093 0.000 0.806 103 L CB 1.474 43.417 42.059 -0.194 0.000 1.146 103 L HN 0.546 8.776 8.230 -0.000 0.000 0.447 104 S N 0.693 116.416 115.700 0.038 0.000 2.420 104 S HA 0.131 4.601 4.470 -0.001 0.000 0.313 104 S C -0.202 174.368 174.600 -0.049 0.000 1.079 104 S CA -0.675 57.517 58.200 -0.014 0.000 1.104 104 S CB 0.444 63.581 63.200 -0.105 0.000 0.969 104 S HN 0.591 8.901 8.310 -0.000 0.000 0.471 105 D N 4.938 125.304 120.400 -0.056 0.000 3.110 105 D HA 0.149 4.788 4.640 -0.001 0.000 0.254 105 D C 1.083 177.362 176.300 -0.034 0.000 1.283 105 D CA -0.344 53.636 54.000 -0.033 0.000 0.944 105 D CB -0.275 40.518 40.800 -0.012 0.000 1.066 105 D HN 0.579 8.949 8.370 -0.000 0.000 0.496 106 I N 0.515 121.058 120.570 -0.044 0.000 2.454 106 I HA -0.205 3.965 4.170 -0.001 0.000 0.254 106 I C 2.040 178.144 176.117 -0.021 0.000 1.156 106 I CA 1.651 62.925 61.300 -0.044 0.000 1.433 106 I CB -0.036 37.935 38.000 -0.049 0.000 1.082 106 I HN 0.279 8.489 8.210 -0.000 0.000 0.432 107 T N -3.533 111.018 114.554 -0.005 0.000 3.065 107 T HA 0.094 4.444 4.350 -0.001 0.000 0.252 107 T C 1.171 175.878 174.700 0.011 0.000 1.099 107 T CA 0.386 62.490 62.100 0.006 0.000 1.063 107 T CB -0.163 68.716 68.868 0.018 0.000 0.948 107 T HN 0.442 8.682 8.240 -0.000 0.000 0.506 108 K N -0.119 120.289 120.400 0.013 0.000 3.500 108 K HA -0.206 4.113 4.320 -0.001 0.000 0.313 108 K C 1.475 178.099 176.600 0.041 0.000 1.338 108 K CA 0.716 57.016 56.287 0.021 0.000 0.963 108 K CB -2.236 30.269 32.500 0.008 0.000 1.267 108 K HN 0.363 8.613 8.250 -0.000 0.000 0.448 109 S N 0.797 116.528 115.700 0.052 0.000 2.359 109 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 109 S C 1.799 176.467 174.600 0.112 0.000 1.035 109 S CA 1.725 59.969 58.200 0.074 0.000 1.018 109 S CB -0.120 63.130 63.200 0.083 0.000 0.876 109 S HN 0.315 8.625 8.310 -0.000 0.000 0.448 110 I N 1.093 121.747 120.570 0.141 0.000 2.315 110 I HA -0.141 4.029 4.170 -0.001 0.000 0.248 110 I C 2.382 178.656 176.117 0.262 0.000 1.117 110 I CA 0.877 62.319 61.300 0.237 0.000 1.404 110 I CB -0.406 37.686 38.000 0.154 0.000 1.071 110 I HN 0.183 8.393 8.210 -0.000 0.000 0.419 111 S N 0.545 116.326 115.700 0.135 0.000 2.383 111 S HA -0.140 4.329 4.470 -0.001 0.000 0.227 111 S C 1.975 176.561 174.600 -0.024 0.000 1.026 111 S CA 1.149 59.325 58.200 -0.040 0.000 0.981 111 S CB -0.146 63.032 63.200 -0.036 0.000 0.818 111 S HN 0.360 8.670 8.310 -0.000 0.000 0.472 112 K N 0.947 121.363 120.400 0.026 0.000 2.026 112 K HA -0.106 4.213 4.320 -0.001 0.000 0.208 112 K C 1.565 178.182 176.600 0.028 0.000 1.048 112 K CA 1.536 57.836 56.287 0.022 0.000 0.929 112 K CB -0.176 32.339 32.500 0.026 0.000 0.713 112 K HN 0.212 8.462 8.250 -0.000 0.000 0.439 113 D N -0.410 120.017 120.400 0.045 0.000 2.183 113 D HA -0.116 4.524 4.640 -0.001 0.000 0.203 113 D C 1.251 177.450 176.300 -0.170 0.000 0.969 113 D CA 1.179 55.156 54.000 -0.038 0.000 0.842 113 D CB -0.045 40.735 40.800 -0.033 0.000 0.957 113 D HN 0.243 8.613 8.370 -0.000 0.000 0.484 114 Y N 0.145 120.399 120.300 -0.077 0.000 2.466 114 Y HA 0.105 4.655 4.550 -0.001 0.000 0.272 114 Y C 0.199 176.133 175.900 0.056 0.000 1.169 114 Y CA -0.079 57.972 58.100 -0.081 0.000 1.285 114 Y CB -0.345 38.007 38.460 -0.180 0.000 1.078 114 Y HN -0.140 8.140 8.280 -0.000 0.000 0.523 115 N N -0.882 117.879 118.700 0.101 0.000 2.740 115 N HA -0.171 4.569 4.740 -0.001 0.000 0.248 115 N C 0.055 175.561 175.510 -0.008 0.000 1.062 115 N CA 0.726 53.813 53.050 0.061 0.000 0.704 115 N CB -1.070 37.481 38.487 0.107 0.000 0.968 115 N HN 0.250 8.630 8.380 -0.000 0.000 0.547 116 V N -3.641 116.203 119.914 -0.117 0.000 3.346 116 V HA 0.324 4.443 4.120 -0.001 0.000 0.309 116 V C 0.718 176.749 176.094 -0.105 0.000 1.457 116 V CA -0.318 61.875 62.300 -0.178 0.000 1.069 116 V CB 0.421 31.974 31.823 -0.450 0.000 0.944 116 V HN 0.264 8.454 8.190 -0.000 0.000 0.449 117 L N 2.145 123.335 121.223 -0.056 0.000 2.410 117 L HA 0.406 4.746 4.340 -0.001 0.000 0.273 117 L C -0.639 176.282 176.870 0.085 0.000 1.144 117 L CA -0.117 54.726 54.840 0.006 0.000 0.863 117 L CB 1.143 43.197 42.059 -0.009 0.000 1.140 117 L HN 0.449 8.679 8.230 -0.000 0.000 0.463 118 F N 4.779 124.701 119.950 -0.046 0.000 2.444 118 F HA 0.244 4.771 4.527 -0.000 0.000 0.342 118 F C 0.604 176.391 175.800 -0.022 0.000 1.121 118 F CA -0.556 57.425 58.000 -0.031 0.000 0.997 118 F CB 0.641 39.625 39.000 -0.026 0.000 1.130 118 F HN 0.581 8.881 8.300 -0.000 0.000 0.454 119 D N 4.445 124.483 120.400 -0.604 0.000 2.751 119 D HA -0.264 4.375 4.640 -0.001 0.000 0.233 119 D C -0.016 176.180 176.300 -0.172 0.000 1.149 119 D CA 1.710 55.450 54.000 -0.433 0.000 0.682 119 D CB -0.859 39.645 40.800 -0.493 0.000 1.068 119 D HN 0.800 9.170 8.370 -0.000 0.000 0.429 120 D N -2.314 118.018 120.400 -0.113 0.000 2.811 120 D HA -0.217 4.423 4.640 -0.001 0.000 0.231 120 D C 0.769 177.052 176.300 -0.028 0.000 1.157 120 D CA 1.446 55.412 54.000 -0.055 0.000 0.716 120 D CB -1.046 39.720 40.800 -0.056 0.000 1.077 120 D HN 0.430 8.800 8.370 -0.000 0.000 0.428 121 S N -1.842 113.854 115.700 -0.006 0.000 3.249 121 S HA 0.259 4.728 4.470 -0.001 0.000 0.237 121 S C 0.650 175.268 174.600 0.031 0.000 1.007 121 S CA 0.458 58.668 58.200 0.016 0.000 0.811 121 S CB 1.398 64.617 63.200 0.031 0.000 0.832 121 S HN 0.254 8.564 8.310 -0.000 0.000 0.573 122 V N 1.253 121.210 119.914 0.072 0.000 3.040 122 V HA 0.866 4.986 4.120 -0.001 0.000 0.312 122 V C -0.374 175.765 176.094 0.075 0.000 1.115 122 V CA -1.038 61.297 62.300 0.058 0.000 0.998 122 V CB 1.711 33.569 31.823 0.058 0.000 1.042 122 V HN 0.439 8.629 8.190 -0.000 0.000 0.433 123 S N 2.721 118.438 115.700 0.027 0.000 2.592 123 S HA 0.681 5.151 4.470 -0.001 0.000 0.271 123 S C -0.052 174.550 174.600 0.003 0.000 1.326 123 S CA -0.661 57.537 58.200 -0.003 0.000 1.024 123 S CB 0.713 63.914 63.200 0.001 0.000 0.921 123 S HN 0.773 9.083 8.310 -0.000 0.000 0.527 124 L N 1.118 122.319 121.223 -0.037 0.000 2.479 124 L HA 0.384 4.724 4.340 -0.001 0.000 0.248 124 L C 1.011 177.870 176.870 -0.018 0.000 1.205 124 L CA -0.821 53.980 54.840 -0.064 0.000 0.817 124 L CB 0.281 42.283 42.059 -0.096 0.000 1.162 124 L HN 0.639 8.869 8.230 -0.000 0.000 0.486 125 R N 1.165 121.644 120.500 -0.034 0.000 2.272 125 R HA 0.487 4.826 4.340 -0.001 0.000 0.334 125 R C -0.650 175.585 176.300 -0.108 0.000 1.117 125 R CA -0.183 55.896 56.100 -0.035 0.000 0.966 125 R CB 0.274 30.545 30.300 -0.050 0.000 1.049 125 R HN 0.604 8.874 8.270 -0.000 0.000 0.477 126 A N 3.632 126.407 122.820 -0.075 0.000 2.435 126 A HA 0.713 5.033 4.320 -0.001 0.000 0.304 126 A C -1.133 176.392 177.584 -0.097 0.000 1.064 126 A CA -0.672 51.336 52.037 -0.048 0.000 0.727 126 A CB 1.079 20.112 19.000 0.054 0.000 1.284 126 A HN 0.571 8.721 8.150 -0.000 0.000 0.415 127 F N 0.889 120.968 119.950 0.214 0.000 2.495 127 F HA 0.595 5.122 4.527 -0.000 0.000 0.327 127 F C -0.181 175.745 175.800 0.209 0.000 1.103 127 F CA -0.780 57.350 58.000 0.217 0.000 0.949 127 F CB 2.559 41.689 39.000 0.216 0.000 1.142 127 F HN 0.288 8.588 8.300 -0.000 0.000 0.457 128 V N 4.660 124.825 119.914 0.418 0.000 2.482 128 V HA 0.315 4.434 4.120 -0.001 0.000 0.295 128 V C -1.004 175.261 176.094 0.284 0.000 1.026 128 V CA -0.658 61.846 62.300 0.339 0.000 0.856 128 V CB 1.816 33.823 31.823 0.307 0.000 1.001 128 V HN 0.481 8.671 8.190 -0.000 0.000 0.424 129 L N 6.981 128.389 121.223 0.310 0.000 2.265 129 L HA 0.642 4.982 4.340 -0.001 0.000 0.289 129 L C -0.507 176.518 176.870 0.258 0.000 1.033 129 L CA 0.228 55.221 54.840 0.254 0.000 0.814 129 L CB 0.874 43.079 42.059 0.243 0.000 1.203 129 L HN 0.543 8.773 8.230 -0.000 0.000 0.423 130 I N 4.617 125.323 120.570 0.226 0.000 2.339 130 I HA 0.307 4.477 4.170 -0.001 0.000 0.290 130 I C -0.161 176.059 176.117 0.171 0.000 0.994 130 I CA -0.879 60.548 61.300 0.211 0.000 1.191 130 I CB 1.342 39.473 38.000 0.218 0.000 1.343 130 I HN 0.621 8.831 8.210 -0.000 0.000 0.458 131 D N 5.358 125.840 120.400 0.136 0.000 2.414 131 D HA 0.091 4.731 4.640 -0.001 0.000 0.259 131 D C 0.897 177.056 176.300 -0.236 0.000 1.269 131 D CA -0.250 53.738 54.000 -0.020 0.000 1.028 131 D CB 0.686 41.527 40.800 0.068 0.000 1.093 131 D HN 0.461 8.831 8.370 -0.000 0.000 0.545 132 M N -0.685 118.596 119.600 -0.531 0.000 2.460 132 M HA -0.051 4.429 4.480 -0.001 0.000 0.263 132 M C 0.799 177.023 176.300 -0.126 0.000 1.071 132 M CA 1.016 56.102 55.300 -0.358 0.000 1.096 132 M CB -0.626 31.715 32.600 -0.432 0.000 1.408 132 M HN 0.409 8.699 8.290 -0.000 0.000 0.463 133 N N -0.374 118.281 118.700 -0.075 0.000 2.336 133 N HA 0.106 4.846 4.740 -0.001 0.000 0.189 133 N C 0.894 176.421 175.510 0.027 0.000 1.113 133 N CA 0.403 53.448 53.050 -0.009 0.000 0.858 133 N CB 0.479 38.972 38.487 0.011 0.000 0.970 133 N HN 0.460 8.840 8.380 -0.000 0.000 0.471 134 G N 0.581 109.404 108.800 0.039 0.000 2.141 134 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.242 134 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.242 134 G C -0.144 174.822 174.900 0.109 0.000 0.982 134 G CA -0.394 44.757 45.100 0.085 0.000 0.662 134 G HN 0.136 8.426 8.290 -0.000 0.000 0.527 135 I N 1.432 122.064 120.570 0.104 0.000 2.365 135 I HA 0.330 4.500 4.170 -0.001 0.000 0.291 135 I C 1.058 177.277 176.117 0.171 0.000 1.004 135 I CA -1.053 60.324 61.300 0.128 0.000 1.311 135 I CB 1.335 39.399 38.000 0.108 0.000 1.401 135 I HN -0.118 8.092 8.210 -0.000 0.000 0.491 136 V N 7.588 127.631 119.914 0.215 0.000 2.439 136 V HA 0.064 4.183 4.120 -0.001 0.000 0.271 136 V C 1.193 177.419 176.094 0.220 0.000 1.040 136 V CA -0.144 62.319 62.300 0.271 0.000 1.002 136 V CB 0.657 32.727 31.823 0.411 0.000 1.000 136 V HN 0.719 8.909 8.190 -0.000 0.000 0.477 137 Q N 2.410 122.344 119.800 0.223 0.000 2.392 137 Q HA 0.177 4.517 4.340 -0.001 0.000 0.219 137 Q C 0.549 176.689 176.000 0.233 0.000 0.895 137 Q CA 0.602 56.520 55.803 0.193 0.000 0.929 137 Q CB 0.660 29.510 28.738 0.186 0.000 1.077 137 Q HN 0.851 9.121 8.270 -0.000 0.000 0.532 138 H N -0.727 118.428 119.070 0.142 0.000 2.865 138 H HA 0.492 5.047 4.556 -0.000 0.000 0.362 138 H C -1.819 173.616 175.328 0.178 0.000 1.114 138 H CA -0.770 55.355 56.048 0.129 0.000 1.208 138 H CB 1.843 31.670 29.762 0.108 0.000 1.727 138 H HN 0.040 8.320 8.280 -0.000 0.000 0.534 139 L N 5.673 126.648 121.223 -0.414 0.000 2.436 139 L HA 0.535 4.874 4.340 -0.001 0.000 0.268 139 L C -2.088 174.567 176.870 -0.358 0.000 0.974 139 L CA -0.539 54.167 54.840 -0.223 0.000 0.826 139 L CB 1.817 43.843 42.059 -0.056 0.000 1.291 139 L HN 0.610 8.840 8.230 -0.000 0.000 0.406 140 L N 5.409 126.572 121.223 -0.102 0.000 2.438 140 L HA 0.823 5.163 4.340 -0.001 0.000 0.270 140 L C -1.650 175.246 176.870 0.043 0.000 0.972 140 L CA -0.478 54.370 54.840 0.014 0.000 0.831 140 L CB 2.111 44.311 42.059 0.235 0.000 1.273 140 L HN 0.460 8.690 8.230 -0.000 0.000 0.405 141 V N 4.171 124.091 119.914 0.009 0.000 2.483 141 V HA 0.533 4.653 4.120 -0.001 0.000 0.297 141 V C -0.608 175.474 176.094 -0.021 0.000 1.027 141 V CA -0.772 61.518 62.300 -0.016 0.000 0.855 141 V CB 1.722 33.531 31.823 -0.023 0.000 0.995 141 V HN 0.687 8.877 8.190 -0.000 0.000 0.424 142 N N 2.914 121.589 118.700 -0.041 0.000 2.405 142 N HA 0.377 5.117 4.740 -0.001 0.000 0.299 142 N C -0.218 175.245 175.510 -0.077 0.000 1.075 142 N CA -0.508 52.517 53.050 -0.041 0.000 0.884 142 N CB 1.817 40.285 38.487 -0.032 0.000 1.194 142 N HN 0.728 9.108 8.380 -0.000 0.000 0.491 146 I N 1.405 121.970 120.570 -0.009 0.000 2.371 146 I HA 0.412 4.581 4.170 -0.001 0.000 0.290 146 I C 1.208 177.335 176.117 0.016 0.000 1.028 146 I CA -0.052 61.252 61.300 0.006 0.000 1.345 146 I CB 0.531 38.533 38.000 0.003 0.000 1.407 146 I HN 0.480 8.690 8.210 -0.000 0.000 0.501 147 G N 7.231 116.047 108.800 0.027 0.000 2.491 147 G HA2 0.353 4.312 3.960 -0.001 0.000 0.242 147 G HA3 0.353 4.312 3.960 -0.001 0.000 0.242 147 G C 0.200 175.127 174.900 0.045 0.000 1.266 147 G CA -0.583 44.536 45.100 0.031 0.000 0.844 147 G HN 0.787 9.077 8.290 -0.000 0.000 0.571 148 R N -0.197 120.342 120.500 0.065 0.000 2.919 148 R HA 0.757 5.096 4.340 -0.001 0.000 0.260 148 R C -0.968 175.416 176.300 0.140 0.000 1.067 148 R CA -0.856 55.325 56.100 0.136 0.000 1.003 148 R CB 1.595 32.029 30.300 0.222 0.000 1.192 148 R HN 0.415 8.685 8.270 -0.000 0.000 0.488 149 S N -0.142 115.650 115.700 0.153 0.000 2.482 149 S HA 0.191 4.660 4.470 -0.001 0.000 0.303 149 S C 0.345 174.951 174.600 0.010 0.000 1.091 149 S CA -0.847 57.390 58.200 0.061 0.000 1.057 149 S CB 1.898 65.117 63.200 0.031 0.000 1.031 149 S HN 0.515 8.825 8.310 -0.000 0.000 0.485 150 V N 3.678 123.573 119.914 -0.032 0.000 2.535 150 V HA 0.014 4.134 4.120 -0.001 0.000 0.246 150 V C 1.385 177.397 176.094 -0.138 0.000 1.045 150 V CA 1.812 64.061 62.300 -0.085 0.000 1.058 150 V CB -0.416 31.366 31.823 -0.069 0.000 0.689 150 V HN 0.928 9.118 8.190 -0.000 0.000 0.461 151 D N -0.073 120.260 120.400 -0.111 0.000 2.219 151 D HA -0.168 4.472 4.640 -0.001 0.000 0.205 151 D C 1.967 178.193 176.300 -0.124 0.000 0.970 151 D CA 1.441 55.367 54.000 -0.124 0.000 0.851 151 D CB 0.116 40.862 40.800 -0.091 0.000 0.943 151 D HN 0.640 9.010 8.370 -0.000 0.000 0.488 152 E N 1.354 121.492 120.200 -0.104 0.000 2.046 152 E HA -0.118 4.232 4.350 -0.001 0.000 0.190 152 E C 2.128 178.628 176.600 -0.166 0.000 0.982 152 E CA 0.752 57.091 56.400 -0.103 0.000 0.800 152 E CB -0.329 29.342 29.700 -0.048 0.000 0.756 152 E HN 0.267 8.627 8.360 -0.000 0.000 0.449 153 I N 0.194 120.629 120.570 -0.226 0.000 2.264 153 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 153 I C 2.027 178.007 176.117 -0.228 0.000 1.111 153 I CA 0.632 61.753 61.300 -0.297 0.000 1.382 153 I CB -0.400 37.339 38.000 -0.435 0.000 1.060 153 I HN 0.112 8.322 8.210 -0.000 0.000 0.418 154 L N 0.579 121.663 121.223 -0.232 0.000 2.083 154 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 154 L C 2.679 179.437 176.870 -0.186 0.000 1.083 154 L CA 1.662 56.350 54.840 -0.252 0.000 0.752 154 L CB -0.861 41.008 42.059 -0.315 0.000 0.899 154 L HN 0.198 8.428 8.230 -0.000 0.000 0.433 155 R N -0.115 120.290 120.500 -0.158 0.000 2.073 155 R HA -0.171 4.169 4.340 -0.001 0.000 0.234 155 R C 2.237 178.461 176.300 -0.125 0.000 1.134 155 R CA 1.498 57.528 56.100 -0.118 0.000 0.952 155 R CB -0.176 30.066 30.300 -0.096 0.000 0.850 155 R HN 0.204 8.474 8.270 -0.000 0.000 0.433 156 I N 1.298 121.760 120.570 -0.179 0.000 2.118 156 I HA -0.319 3.851 4.170 -0.001 0.000 0.241 156 I C 2.500 178.515 176.117 -0.169 0.000 1.070 156 I CA 1.538 62.698 61.300 -0.233 0.000 1.327 156 I CB -0.915 36.797 38.000 -0.480 0.000 1.034 156 I HN 0.281 8.491 8.210 -0.000 0.000 0.405 157 I N 0.656 121.129 120.570 -0.162 0.000 2.163 157 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 157 I C 2.272 178.318 176.117 -0.119 0.000 1.085 157 I CA 1.492 62.711 61.300 -0.135 0.000 1.347 157 I CB -0.491 37.424 38.000 -0.141 0.000 1.044 157 I HN 0.209 8.419 8.210 -0.000 0.000 0.408 158 D N 0.987 121.324 120.400 -0.106 0.000 2.104 158 D HA -0.194 4.446 4.640 -0.001 0.000 0.194 158 D C 2.256 178.575 176.300 0.033 0.000 0.994 158 D CA 1.773 55.741 54.000 -0.052 0.000 0.830 158 D CB -0.223 40.547 40.800 -0.049 0.000 0.959 158 D HN 0.388 8.758 8.370 -0.000 0.000 0.452 159 A N 0.648 123.477 122.820 0.014 0.000 1.902 159 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 159 A C 2.423 180.061 177.584 0.089 0.000 1.181 159 A CA 0.910 52.974 52.037 0.045 0.000 0.623 159 A CB -0.677 18.313 19.000 -0.018 0.000 0.818 159 A HN 0.187 8.337 8.150 -0.000 0.000 0.443 160 I N -0.676 119.921 120.570 0.045 0.000 2.142 160 I HA -0.304 3.866 4.170 -0.001 0.000 0.240 160 I C 2.746 178.947 176.117 0.141 0.000 1.078 160 I CA 1.607 62.960 61.300 0.087 0.000 1.343 160 I CB -0.381 37.658 38.000 0.065 0.000 1.046 160 I HN 0.416 8.626 8.210 -0.000 0.000 0.405 161 Q N -0.796 119.038 119.800 0.057 0.000 2.291 161 Q HA -0.243 4.096 4.340 -0.001 0.000 0.205 161 Q C 1.934 177.982 176.000 0.079 0.000 0.970 161 Q CA 1.241 57.062 55.803 0.030 0.000 0.876 161 Q CB -0.247 28.403 28.738 -0.146 0.000 0.935 161 Q HN 0.625 8.895 8.270 -0.000 0.000 0.455 162 H N -0.506 118.588 119.070 0.041 0.000 2.276 162 H HA -0.187 4.369 4.556 -0.001 0.000 0.301 162 H C 2.114 177.541 175.328 0.164 0.000 1.073 162 H CA 1.850 57.964 56.048 0.111 0.000 1.311 162 H CB 0.036 29.881 29.762 0.138 0.000 1.379 162 H HN 0.318 8.598 8.280 -0.000 0.000 0.494 163 H N 0.321 119.568 119.070 0.296 0.000 2.426 163 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 163 H C 1.938 177.370 175.328 0.174 0.000 1.107 163 H CA 1.887 58.057 56.048 0.202 0.000 1.298 163 H CB 0.100 29.923 29.762 0.101 0.000 1.377 163 H HN 0.539 8.819 8.280 -0.000 0.000 0.519 164 E N -0.055 120.278 120.200 0.222 0.000 2.268 164 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 164 E C 1.945 178.550 176.600 0.008 0.000 0.995 164 E CA 0.529 57.007 56.400 0.130 0.000 0.836 164 E CB 0.120 29.913 29.700 0.154 0.000 0.763 164 E HN 0.496 8.856 8.360 -0.000 0.000 0.491 165 K N -0.359 119.997 120.400 -0.074 0.000 1.995 165 K HA -0.086 4.233 4.320 -0.001 0.000 0.207 165 K C -0.229 176.247 176.600 -0.206 0.000 1.041 165 K CA 0.680 56.739 56.287 -0.380 0.000 0.942 165 K CB 0.082 31.906 32.500 -1.127 0.000 0.731 165 K HN -0.130 8.120 8.250 -0.000 0.000 0.439 166 Y N 0.000 120.291 120.300 -0.015 0.000 2.660 166 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 166 Y CA 0.000 58.093 58.100 -0.012 0.000 1.940 166 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 166 Y HN 0.000 8.280 8.280 -0.000 0.000 0.758