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 1tdr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFKILERR 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 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.634 32.600 0.056 0.000 1.302 2 I N 2.401 123.027 120.570 0.092 0.000 2.530 2 I HA 0.639 4.809 4.170 0.001 0.000 0.297 2 I C -0.584 175.609 176.117 0.128 0.000 1.011 2 I CA -0.642 60.703 61.300 0.075 0.000 1.107 2 I CB 2.467 40.528 38.000 0.103 0.000 1.285 2 I HN 0.728 8.938 8.210 -0.000 0.000 0.436 3 S N 5.492 121.253 115.700 0.100 0.000 2.599 3 S HA 0.733 5.203 4.470 0.001 0.000 0.287 3 S C -1.006 173.680 174.600 0.143 0.000 1.105 3 S CA -0.610 57.704 58.200 0.191 0.000 0.899 3 S CB 2.357 65.756 63.200 0.332 0.000 1.100 3 S HN 0.226 8.536 8.310 -0.000 0.000 0.482 4 L N 1.833 123.175 121.223 0.198 0.000 2.346 4 L HA 0.662 5.002 4.340 0.001 0.000 0.274 4 L C -0.793 176.187 176.870 0.182 0.000 1.007 4 L CA -0.380 54.594 54.840 0.225 0.000 0.818 4 L CB 1.538 43.757 42.059 0.266 0.000 1.284 4 L HN 0.704 8.934 8.230 -0.000 0.000 0.424 5 I N 2.351 123.040 120.570 0.198 0.000 2.468 5 I HA 0.805 4.976 4.170 0.001 0.000 0.285 5 I C -1.052 175.204 176.117 0.231 0.000 1.039 5 I CA -0.096 61.307 61.300 0.171 0.000 1.074 5 I CB 1.185 39.203 38.000 0.031 0.000 1.228 5 I HN 0.700 8.910 8.210 -0.000 0.000 0.436 6 A N 5.599 128.444 122.820 0.041 0.000 2.498 6 A HA 0.947 5.267 4.320 0.001 0.000 0.298 6 A C -1.406 176.155 177.584 -0.037 0.000 1.075 6 A CA -0.511 51.525 52.037 -0.001 0.000 0.714 6 A CB 1.773 20.511 19.000 -0.436 0.000 1.299 6 A HN 0.859 9.009 8.150 -0.000 0.000 0.407 7 A N 1.372 124.222 122.820 0.050 0.000 2.318 7 A HA 0.765 5.085 4.320 0.001 0.000 0.317 7 A C -0.974 176.645 177.584 0.059 0.000 1.159 7 A CA -0.346 51.687 52.037 -0.007 0.000 0.799 7 A CB 0.445 19.495 19.000 0.084 0.000 1.194 7 A HN 0.863 9.013 8.150 -0.000 0.000 0.479 8 L N 1.990 123.178 121.223 -0.057 0.000 2.408 8 L HA 0.748 5.089 4.340 0.001 0.000 0.268 8 L C 0.507 177.405 176.870 0.045 0.000 0.986 8 L CA -0.677 54.185 54.840 0.037 0.000 0.820 8 L CB 1.991 44.019 42.059 -0.051 0.000 1.303 8 L HN 0.813 9.043 8.230 -0.000 0.000 0.411 9 A N 1.910 124.833 122.820 0.173 0.000 2.336 9 A HA 0.674 4.994 4.320 0.001 0.000 0.291 9 A C 0.024 177.677 177.584 0.115 0.000 1.266 9 A CA -0.411 51.718 52.037 0.152 0.000 0.891 9 A CB 0.979 20.169 19.000 0.318 0.000 1.366 9 A HN 0.629 8.779 8.150 -0.000 0.000 0.507 10 V N -0.610 119.367 119.914 0.105 0.000 2.788 10 V HA 0.297 4.418 4.120 0.001 0.000 0.307 10 V C -0.072 176.085 176.094 0.105 0.000 1.069 10 V CA 1.208 63.566 62.300 0.097 0.000 1.173 10 V CB -0.103 31.770 31.823 0.083 0.000 0.925 10 V HN 0.958 9.148 8.190 -0.000 0.000 0.492 11 D N 2.697 123.170 120.400 0.122 0.000 3.099 11 D HA -0.194 4.446 4.640 0.001 0.000 0.213 11 D C 0.757 177.195 176.300 0.230 0.000 1.121 11 D CA 1.192 55.294 54.000 0.169 0.000 0.951 11 D CB -1.217 39.697 40.800 0.190 0.000 1.102 11 D HN 1.063 9.433 8.370 -0.000 0.000 0.423 12 R N -2.548 118.069 120.500 0.194 0.000 3.878 12 R HA -0.204 4.137 4.340 0.001 0.000 0.330 12 R C -0.168 176.216 176.300 0.140 0.000 1.186 12 R CA 0.902 57.145 56.100 0.238 0.000 0.885 12 R CB -2.132 28.386 30.300 0.363 0.000 1.377 12 R HN 0.223 8.493 8.270 -0.000 0.000 0.523 13 V N 2.891 122.804 119.914 -0.002 0.000 2.521 13 V HA 0.221 4.341 4.120 0.001 0.000 0.286 13 V C 1.055 177.174 176.094 0.043 0.000 1.034 13 V CA 0.465 62.674 62.300 -0.152 0.000 1.045 13 V CB 0.436 32.167 31.823 -0.154 0.000 0.974 13 V HN 0.283 8.473 8.190 -0.000 0.000 0.480 14 I N 1.866 122.467 120.570 0.050 0.000 3.067 14 I HA 0.956 5.127 4.170 0.001 0.000 0.312 14 I C 0.573 176.719 176.117 0.049 0.000 1.073 14 I CA -0.933 60.452 61.300 0.143 0.000 1.016 14 I CB 2.040 40.219 38.000 0.298 0.000 1.227 14 I HN 0.592 8.802 8.210 -0.000 0.000 0.456 15 G N 1.872 110.697 108.800 0.043 0.000 2.483 15 G HA2 0.327 4.287 3.960 0.001 0.000 0.248 15 G HA3 0.327 4.287 3.960 0.001 0.000 0.248 15 G C -0.071 174.817 174.900 -0.020 0.000 1.248 15 G CA -0.653 44.425 45.100 -0.038 0.000 0.838 15 G HN 0.875 9.165 8.290 -0.000 0.000 0.566 16 M N 0.456 120.018 119.600 -0.063 0.000 2.691 16 M HA 0.236 4.717 4.480 0.001 0.000 0.261 16 M C 1.700 177.892 176.300 -0.181 0.000 1.227 16 M CA 1.338 56.577 55.300 -0.102 0.000 1.197 16 M CB 0.448 32.995 32.600 -0.090 0.000 1.294 16 M HN 0.812 9.102 8.290 -0.000 0.000 0.508 17 E N -1.254 118.872 120.200 -0.123 0.000 2.321 17 E HA 0.075 4.425 4.350 0.001 0.000 0.256 17 E C -0.492 176.090 176.600 -0.031 0.000 1.101 17 E CA -0.197 56.158 56.400 -0.075 0.000 1.790 17 E CB 0.297 29.924 29.700 -0.121 0.000 3.331 17 E HN 0.167 8.527 8.360 -0.000 0.000 1.027 18 N N 1.418 120.080 118.700 -0.062 0.000 2.513 18 N HA 0.452 5.193 4.740 0.001 0.000 0.274 18 N C -0.461 174.978 175.510 -0.119 0.000 1.189 18 N CA 0.539 53.545 53.050 -0.074 0.000 0.975 18 N CB 1.295 39.736 38.487 -0.076 0.000 1.157 18 N HN 0.396 8.776 8.380 -0.000 0.000 0.465 19 A N 1.967 124.709 122.820 -0.129 0.000 2.483 19 A HA 0.153 4.474 4.320 0.001 0.000 0.238 19 A C 0.588 177.996 177.584 -0.293 0.000 1.070 19 A CA -0.081 51.843 52.037 -0.188 0.000 0.770 19 A CB -0.018 18.888 19.000 -0.157 0.000 1.008 19 A HN 0.545 8.694 8.150 -0.000 0.000 0.497 20 M N 3.022 122.334 119.600 -0.479 0.000 2.233 20 M HA 0.190 4.670 4.480 0.001 0.000 0.350 20 M C -1.767 174.056 176.300 -0.796 0.000 1.176 20 M CA -2.025 52.760 55.300 -0.859 0.000 1.150 20 M CB 0.245 32.002 32.600 -1.405 0.000 1.530 20 M HN 0.448 8.738 8.290 -0.000 0.000 0.459 21 P HA 0.099 4.519 4.420 -0.000 0.000 0.231 21 P C -1.513 175.778 177.300 -0.016 0.000 1.756 21 P CA 0.235 63.188 63.100 -0.244 0.000 0.990 21 P CB -0.865 30.760 31.700 -0.125 0.000 1.973 22 W N -0.455 120.838 121.300 -0.011 0.000 3.059 22 W HA 0.510 5.170 4.660 0.001 0.000 0.329 22 W C -2.064 174.454 176.519 -0.003 0.000 1.246 22 W CA -1.543 55.810 57.345 0.013 0.000 1.190 22 W CB -0.152 29.195 29.460 -0.189 0.000 1.423 22 W HN -0.172 8.008 8.180 -0.000 0.000 0.571 23 N N 1.620 120.548 118.700 0.381 0.000 2.623 23 N HA 0.507 5.247 4.740 0.001 0.000 0.256 23 N C -1.835 173.736 175.510 0.103 0.000 1.045 23 N CA -0.417 52.755 53.050 0.204 0.000 0.863 23 N CB 0.610 39.172 38.487 0.126 0.000 1.182 23 N HN 0.618 8.998 8.380 -0.000 0.000 0.523 24 L N 5.386 126.631 121.223 0.036 0.000 2.457 24 L HA 0.440 4.780 4.340 0.001 0.000 0.252 24 L C -1.419 175.374 176.870 -0.128 0.000 1.132 24 L CA -1.432 53.309 54.840 -0.165 0.000 0.938 24 L CB 1.909 43.718 42.059 -0.418 0.000 1.246 24 L HN 0.353 8.583 8.230 -0.000 0.000 0.476 25 P HA -0.188 4.232 4.420 -0.000 0.000 0.218 25 P C 1.433 178.707 177.300 -0.043 0.000 1.149 25 P CA 1.202 64.283 63.100 -0.032 0.000 0.817 25 P CB 0.485 32.180 31.700 -0.008 0.000 0.785 26 A N 0.552 123.300 122.820 -0.119 0.000 1.940 26 A HA -0.241 4.079 4.320 0.001 0.000 0.219 26 A C 2.194 179.787 177.584 0.015 0.000 1.176 26 A CA 2.319 54.309 52.037 -0.079 0.000 0.631 26 A CB -1.711 17.182 19.000 -0.180 0.000 0.814 26 A HN 0.220 8.370 8.150 -0.000 0.000 0.446 27 D N -0.478 119.838 120.400 -0.140 0.000 2.144 27 D HA -0.080 4.560 4.640 0.001 0.000 0.200 27 D C 1.795 178.201 176.300 0.177 0.000 0.978 27 D CA 1.014 55.038 54.000 0.040 0.000 0.833 27 D CB -0.173 40.524 40.800 -0.172 0.000 0.961 27 D HN 0.422 8.792 8.370 -0.000 0.000 0.470 28 L N -0.051 121.224 121.223 0.087 0.000 2.093 28 L HA -0.016 4.324 4.340 0.001 0.000 0.208 28 L C 2.558 179.538 176.870 0.184 0.000 1.085 28 L CA 0.950 55.862 54.840 0.119 0.000 0.755 28 L CB -0.457 41.621 42.059 0.032 0.000 0.904 28 L HN 0.101 8.331 8.230 -0.000 0.000 0.435 29 A N -0.207 122.692 122.820 0.132 0.000 1.933 29 A HA -0.261 4.060 4.320 0.001 0.000 0.218 29 A C 2.159 179.805 177.584 0.102 0.000 1.175 29 A CA 1.349 53.446 52.037 0.100 0.000 0.628 29 A CB -0.934 18.111 19.000 0.076 0.000 0.814 29 A HN 0.705 8.855 8.150 -0.000 0.000 0.444 30 W N -0.201 121.037 121.300 -0.103 0.000 2.381 30 W HA -0.215 4.445 4.660 0.001 0.000 0.301 30 W C 1.822 178.265 176.519 -0.126 0.000 1.205 30 W CA 1.683 58.874 57.345 -0.256 0.000 1.285 30 W CB -0.558 28.579 29.460 -0.539 0.000 1.133 30 W HN 0.396 8.576 8.180 -0.000 0.000 0.521 31 F N 2.237 122.185 119.950 -0.004 0.000 2.102 31 F HA -0.174 4.353 4.527 0.001 0.000 0.298 31 F C 2.637 178.305 175.800 -0.221 0.000 1.105 31 F CA 2.805 60.726 58.000 -0.132 0.000 1.239 31 F CB -0.782 38.229 39.000 0.019 0.000 0.991 31 F HN -0.272 8.028 8.300 -0.000 0.000 0.474 32 K N 0.447 120.814 120.400 -0.054 0.000 1.978 32 K HA -0.300 4.021 4.320 0.001 0.000 0.214 32 K C 2.462 178.885 176.600 -0.294 0.000 1.049 32 K CA 2.016 58.208 56.287 -0.158 0.000 0.939 32 K CB -0.487 32.019 32.500 0.009 0.000 0.721 32 K HN 0.257 8.507 8.250 -0.000 0.000 0.441 33 R N 0.633 120.986 120.500 -0.245 0.000 2.119 33 R HA -0.162 4.179 4.340 0.001 0.000 0.246 33 R C 1.690 177.750 176.300 -0.400 0.000 1.146 33 R CA 2.094 58.031 56.100 -0.272 0.000 0.962 33 R CB -0.203 29.958 30.300 -0.231 0.000 0.863 33 R HN 0.293 8.563 8.270 -0.000 0.000 0.442 34 N N -0.829 117.514 118.700 -0.594 0.000 2.446 34 N HA -0.066 4.674 4.740 0.001 0.000 0.179 34 N C 1.151 176.262 175.510 -0.666 0.000 1.054 34 N CA 1.601 54.214 53.050 -0.728 0.000 0.905 34 N CB 0.488 38.310 38.487 -1.108 0.000 0.973 34 N HN 0.526 8.906 8.380 -0.000 0.000 0.448 35 T N -2.525 111.645 114.554 -0.640 0.000 2.969 35 T HA 0.182 4.533 4.350 0.001 0.000 0.250 35 T C 0.727 175.197 174.700 -0.383 0.000 1.021 35 T CA -0.366 61.386 62.100 -0.579 0.000 1.003 35 T CB 0.046 68.402 68.868 -0.854 0.000 1.040 35 T HN -0.157 8.083 8.240 -0.000 0.000 0.492 36 L N 3.269 124.299 121.223 -0.321 0.000 2.540 36 L HA 0.184 4.525 4.340 0.001 0.000 0.276 36 L C 0.361 177.125 176.870 -0.176 0.000 1.212 36 L CA 1.197 55.911 54.840 -0.210 0.000 0.893 36 L CB -0.506 41.452 42.059 -0.168 0.000 1.138 36 L HN 0.336 8.566 8.230 -0.000 0.000 0.491 37 D N 1.391 121.708 120.400 -0.137 0.000 3.070 37 D HA -0.188 4.453 4.640 0.001 0.000 0.210 37 D C -0.019 176.209 176.300 -0.120 0.000 1.103 37 D CA 1.014 54.947 54.000 -0.111 0.000 0.980 37 D CB -0.489 40.250 40.800 -0.101 0.000 1.100 37 D HN 0.591 8.961 8.370 -0.000 0.000 0.423 38 K N -0.029 120.281 120.400 -0.149 0.000 2.350 38 K HA 0.558 4.879 4.320 0.001 0.000 0.241 38 K C -2.671 173.844 176.600 -0.142 0.000 0.994 38 K CA -1.661 54.538 56.287 -0.147 0.000 0.839 38 K CB 2.338 34.724 32.500 -0.192 0.000 1.244 38 K HN -0.199 8.051 8.250 -0.000 0.000 0.443 39 P HA 0.093 4.513 4.420 -0.000 0.000 0.279 39 P C -0.997 176.214 177.300 -0.150 0.000 1.239 39 P CA -0.573 62.452 63.100 -0.125 0.000 0.789 39 P CB 0.867 32.503 31.700 -0.106 0.000 0.933 40 V N 1.349 121.178 119.914 -0.142 0.000 2.540 40 V HA 0.603 4.723 4.120 0.001 0.000 0.302 40 V C -0.295 175.716 176.094 -0.137 0.000 1.035 40 V CA -0.798 61.419 62.300 -0.138 0.000 0.873 40 V CB 1.598 33.359 31.823 -0.103 0.000 0.992 40 V HN 0.315 8.505 8.190 -0.000 0.000 0.428 41 I N 6.151 126.625 120.570 -0.160 0.000 2.525 41 I HA 0.724 4.894 4.170 0.001 0.000 0.301 41 I C 0.045 176.104 176.117 -0.097 0.000 0.992 41 I CA -0.520 60.681 61.300 -0.164 0.000 1.162 41 I CB 1.896 39.715 38.000 -0.301 0.000 1.332 41 I HN 0.971 9.181 8.210 -0.000 0.000 0.458 42 M N 3.054 122.610 119.600 -0.073 0.000 2.833 42 M HA 0.654 5.134 4.480 0.001 0.000 0.270 42 M C -1.046 175.239 176.300 -0.026 0.000 1.209 42 M CA -0.645 54.634 55.300 -0.035 0.000 0.826 42 M CB 1.968 34.569 32.600 0.002 0.000 1.657 42 M HN 0.500 8.790 8.290 -0.000 0.000 0.492 43 G N 0.444 109.248 108.800 0.007 0.000 2.522 43 G HA2 0.449 4.409 3.960 0.001 0.000 0.304 43 G HA3 0.449 4.409 3.960 0.001 0.000 0.304 43 G C 0.066 175.004 174.900 0.064 0.000 1.210 43 G CA -0.616 44.508 45.100 0.040 0.000 0.960 43 G HN 0.976 9.266 8.290 -0.000 0.000 0.497 44 R N -1.215 119.316 120.500 0.053 0.000 2.096 44 R HA -0.107 4.234 4.340 0.001 0.000 0.235 44 R C 2.233 178.526 176.300 -0.011 0.000 1.127 44 R CA 1.795 57.922 56.100 0.046 0.000 0.968 44 R CB -0.308 29.987 30.300 -0.007 0.000 0.861 44 R HN 0.790 9.060 8.270 -0.000 0.000 0.440 45 H N -1.166 117.977 119.070 0.122 0.000 2.321 45 H HA -0.041 4.515 4.556 0.001 0.000 0.300 45 H C 2.046 177.419 175.328 0.074 0.000 1.087 45 H CA 2.069 58.166 56.048 0.082 0.000 1.319 45 H CB -0.302 29.484 29.762 0.041 0.000 1.379 45 H HN 0.155 8.435 8.280 -0.000 0.000 0.501 46 T N 0.915 115.572 114.554 0.171 0.000 2.720 46 T HA -0.253 4.097 4.350 0.001 0.000 0.268 46 T C 1.772 176.553 174.700 0.135 0.000 1.037 46 T CA 1.365 63.533 62.100 0.113 0.000 1.144 46 T CB -0.444 68.469 68.868 0.076 0.000 0.864 46 T HN 0.567 8.807 8.240 -0.000 0.000 0.444 47 W N 2.119 123.401 121.300 -0.031 0.000 2.335 47 W HA -0.185 4.475 4.660 0.001 0.000 0.311 47 W C 1.809 178.319 176.519 -0.016 0.000 1.213 47 W CA 1.227 58.545 57.345 -0.044 0.000 1.274 47 W CB -0.065 29.351 29.460 -0.074 0.000 1.148 47 W HN 0.191 8.371 8.180 -0.000 0.000 0.498 48 E N 0.655 120.807 120.200 -0.081 0.000 2.051 48 E HA -0.167 4.183 4.350 0.001 0.000 0.192 48 E C 2.250 178.749 176.600 -0.169 0.000 0.991 48 E CA 1.867 58.153 56.400 -0.189 0.000 0.799 48 E CB -1.083 28.593 29.700 -0.039 0.000 0.748 48 E HN 0.168 8.528 8.360 -0.000 0.000 0.449 49 S N 0.721 116.381 115.700 -0.068 0.000 2.399 49 S HA -0.050 4.420 4.470 0.001 0.000 0.231 49 S C 2.103 176.629 174.600 -0.124 0.000 1.022 49 S CA 0.708 58.862 58.200 -0.077 0.000 0.983 49 S CB -0.187 62.987 63.200 -0.044 0.000 0.803 49 S HN 0.203 8.513 8.310 -0.000 0.000 0.480 50 I N 0.724 121.209 120.570 -0.142 0.000 2.163 50 I HA -0.043 4.128 4.170 0.001 0.000 0.240 50 I C 2.048 178.022 176.117 -0.238 0.000 1.081 50 I CA 0.994 62.201 61.300 -0.154 0.000 1.353 50 I CB -0.897 37.057 38.000 -0.077 0.000 1.054 50 I HN 0.477 8.687 8.210 -0.000 0.000 0.407 51 G N 2.005 110.549 108.800 -0.428 0.000 2.160 51 G HA2 -0.284 3.677 3.960 0.001 0.000 0.251 51 G HA3 -0.284 3.677 3.960 0.001 0.000 0.251 51 G C 0.018 174.553 174.900 -0.607 0.000 1.008 51 G CA 0.626 45.378 45.100 -0.580 0.000 0.724 51 G HN 0.583 8.873 8.290 -0.000 0.000 0.514 52 R N -2.483 117.665 120.500 -0.586 0.000 2.728 52 R HA 0.637 4.978 4.340 0.001 0.000 0.274 52 R C -3.462 172.814 176.300 -0.039 0.000 1.032 52 R CA -1.920 54.010 56.100 -0.284 0.000 0.866 52 R CB -0.466 29.772 30.300 -0.104 0.000 1.263 52 R HN 0.044 8.314 8.270 -0.000 0.000 0.475 53 P HA 0.145 4.565 4.420 -0.000 0.000 0.268 53 P C -0.616 176.776 177.300 0.152 0.000 1.204 53 P CA -0.254 63.026 63.100 0.301 0.000 0.768 53 P CB 0.471 32.296 31.700 0.208 0.000 0.842 54 L N 6.117 127.424 121.223 0.140 0.000 2.367 54 L HA 0.261 4.601 4.340 0.001 0.000 0.275 54 L C -1.857 175.040 176.870 0.045 0.000 1.129 54 L CA -1.783 53.112 54.840 0.092 0.000 0.839 54 L CB 0.141 42.273 42.059 0.121 0.000 1.133 54 L HN 0.265 8.495 8.230 -0.000 0.000 0.453 55 P HA 0.094 4.514 4.420 -0.000 0.000 0.272 55 P C 0.795 178.087 177.300 -0.014 0.000 1.230 55 P CA 0.099 63.205 63.100 0.009 0.000 0.788 55 P CB 0.773 32.477 31.700 0.008 0.000 0.949 56 G N 0.483 109.268 108.800 -0.024 0.000 2.205 56 G HA2 -0.304 3.656 3.960 0.001 0.000 0.269 56 G HA3 -0.304 3.656 3.960 0.001 0.000 0.269 56 G C 0.224 175.087 174.900 -0.062 0.000 0.977 56 G CA 0.353 45.426 45.100 -0.044 0.000 0.652 56 G HN 0.610 8.900 8.290 -0.000 0.000 0.539 57 R N -0.623 119.844 120.500 -0.056 0.000 2.807 57 R HA 0.590 4.930 4.340 0.001 0.000 0.276 57 R C -0.170 176.091 176.300 -0.064 0.000 0.979 57 R CA -0.931 55.124 56.100 -0.076 0.000 0.928 57 R CB 1.210 31.458 30.300 -0.088 0.000 1.191 57 R HN 0.011 8.281 8.270 -0.000 0.000 0.471 58 K N 2.493 122.844 120.400 -0.082 0.000 2.267 58 K HA 0.178 4.499 4.320 0.001 0.000 0.282 58 K C -0.985 175.552 176.600 -0.106 0.000 1.078 58 K CA -0.187 56.049 56.287 -0.085 0.000 0.903 58 K CB 0.475 32.927 32.500 -0.081 0.000 1.111 58 K HN 0.588 8.838 8.250 -0.000 0.000 0.475 59 N N 5.855 124.483 118.700 -0.119 0.000 2.408 59 N HA 0.197 4.937 4.740 0.001 0.000 0.257 59 N C -0.350 174.993 175.510 -0.277 0.000 1.064 59 N CA -0.001 52.947 53.050 -0.171 0.000 0.952 59 N CB 1.012 39.411 38.487 -0.146 0.000 1.093 59 N HN 0.419 8.799 8.380 -0.000 0.000 0.490 60 I N 3.958 124.364 120.570 -0.273 0.000 2.382 60 I HA 0.299 4.469 4.170 0.001 0.000 0.286 60 I C -0.470 175.430 176.117 -0.361 0.000 1.002 60 I CA -0.869 60.251 61.300 -0.300 0.000 1.135 60 I CB 1.406 39.300 38.000 -0.177 0.000 1.288 60 I HN 0.171 8.381 8.210 -0.000 0.000 0.448 61 I N 7.225 127.464 120.570 -0.550 0.000 2.315 61 I HA 0.269 4.440 4.170 0.001 0.000 0.291 61 I C -0.055 175.933 176.117 -0.216 0.000 1.006 61 I CA -0.823 60.159 61.300 -0.529 0.000 1.265 61 I CB 1.238 38.576 38.000 -1.103 0.000 1.387 61 I HN 0.528 8.738 8.210 -0.000 0.000 0.475 62 L N 5.803 126.979 121.223 -0.077 0.000 2.353 62 L HA 0.374 4.715 4.340 0.001 0.000 0.269 62 L C 0.127 177.032 176.870 0.059 0.000 1.085 62 L CA 0.222 55.080 54.840 0.030 0.000 0.938 62 L CB 0.502 42.617 42.059 0.094 0.000 1.312 62 L HN 0.737 8.967 8.230 -0.000 0.000 0.429 63 S N 0.489 116.249 115.700 0.099 0.000 2.766 63 S HA 0.483 4.953 4.470 0.001 0.000 0.307 63 S C 0.825 175.482 174.600 0.096 0.000 1.121 63 S CA 0.016 58.289 58.200 0.121 0.000 0.980 63 S CB 1.953 65.275 63.200 0.203 0.000 1.159 63 S HN 0.665 8.975 8.310 -0.000 0.000 0.546 64 S N 0.248 115.991 115.700 0.071 0.000 2.578 64 S HA 0.333 4.803 4.470 0.001 0.000 0.228 64 S C 0.388 175.003 174.600 0.024 0.000 1.022 64 S CA -0.455 57.771 58.200 0.044 0.000 0.967 64 S CB 0.081 63.301 63.200 0.034 0.000 0.914 64 S HN 0.525 8.835 8.310 -0.000 0.000 0.515 65 Q N 1.811 121.625 119.800 0.023 0.000 2.838 65 Q HA 0.502 4.843 4.340 0.001 0.000 0.189 65 Q C -2.626 173.319 176.000 -0.092 0.000 1.029 65 Q CA -1.689 54.098 55.803 -0.026 0.000 0.919 65 Q CB -0.947 27.778 28.738 -0.022 0.000 2.121 65 Q HN 0.188 8.458 8.270 -0.000 0.000 0.455 66 P HA 0.122 4.542 4.420 -0.000 0.000 0.274 66 P C -0.264 176.641 177.300 -0.659 0.000 1.291 66 P CA 0.005 62.924 63.100 -0.302 0.000 0.815 66 P CB -0.298 31.271 31.700 -0.218 0.000 0.897 67 G N 2.940 111.237 108.800 -0.838 0.000 2.209 67 G HA2 0.061 4.021 3.960 0.001 0.000 0.271 67 G HA3 0.061 4.021 3.960 0.001 0.000 0.271 67 G C 1.233 175.412 174.900 -1.202 0.000 1.111 67 G CA 0.216 44.266 45.100 -1.749 0.000 1.092 67 G HN 0.588 8.878 8.290 -0.000 0.000 0.416 68 T N -0.578 113.208 114.554 -1.280 0.000 2.978 68 T HA 0.022 4.373 4.350 0.001 0.000 0.262 68 T C 0.629 175.316 174.700 -0.021 0.000 1.063 68 T CA 0.830 62.698 62.100 -0.386 0.000 1.140 68 T CB 0.327 69.126 68.868 -0.116 0.000 0.886 68 T HN 0.380 8.620 8.240 -0.000 0.000 0.470 69 D N 1.208 121.778 120.400 0.283 0.000 2.498 69 D HA 0.164 4.804 4.640 0.001 0.000 0.247 69 D C -0.058 176.485 176.300 0.405 0.000 1.070 69 D CA -0.375 53.864 54.000 0.399 0.000 0.842 69 D CB 2.107 43.245 40.800 0.564 0.000 1.361 69 D HN 0.305 8.675 8.370 -0.000 0.000 0.484 70 D N 2.594 123.126 120.400 0.220 0.000 2.348 70 D HA -0.069 4.571 4.640 0.001 0.000 0.211 70 D C 0.834 177.208 176.300 0.124 0.000 0.998 70 D CA 0.070 54.166 54.000 0.160 0.000 0.873 70 D CB 0.161 41.015 40.800 0.091 0.000 0.925 70 D HN 0.351 8.721 8.370 -0.000 0.000 0.524 71 R N 0.699 121.276 120.500 0.128 0.000 2.313 71 R HA 0.151 4.491 4.340 0.001 0.000 0.199 71 R C 0.888 177.198 176.300 0.017 0.000 0.958 71 R CA 0.161 56.310 56.100 0.083 0.000 1.047 71 R CB 0.220 30.589 30.300 0.115 0.000 0.955 71 R HN 0.211 8.481 8.270 -0.000 0.000 0.481 72 V N -3.627 116.259 119.914 -0.046 0.000 3.102 72 V HA 0.524 4.644 4.120 0.001 0.000 0.312 72 V C -0.456 175.469 176.094 -0.281 0.000 1.135 72 V CA -0.956 61.169 62.300 -0.292 0.000 1.022 72 V CB 2.335 33.733 31.823 -0.709 0.000 1.056 72 V HN -0.116 8.074 8.190 -0.000 0.000 0.436 73 T N 2.743 117.080 114.554 -0.361 0.000 2.799 73 T HA 0.486 4.837 4.350 0.001 0.000 0.286 73 T C -1.130 173.337 174.700 -0.387 0.000 0.973 73 T CA 0.398 62.367 62.100 -0.219 0.000 1.035 73 T CB 0.606 69.379 68.868 -0.158 0.000 0.932 73 T HN 0.744 8.984 8.240 -0.000 0.000 0.469 74 W N 4.253 125.474 121.300 -0.132 0.000 2.322 74 W HA 0.518 5.178 4.660 0.001 0.000 0.321 74 W C 0.398 176.868 176.519 -0.082 0.000 0.991 74 W CA -0.915 56.350 57.345 -0.133 0.000 1.448 74 W CB 0.384 29.765 29.460 -0.132 0.000 1.239 74 W HN 0.579 8.759 8.180 -0.000 0.000 0.399 75 V N 0.941 120.902 119.914 0.079 0.000 3.556 75 V HA 0.551 4.671 4.120 0.001 0.000 0.292 75 V C 0.490 176.640 176.094 0.092 0.000 1.030 75 V CA -0.383 61.958 62.300 0.068 0.000 1.009 75 V CB 1.877 33.724 31.823 0.039 0.000 1.242 75 V HN 0.554 8.744 8.190 -0.000 0.000 0.431 76 K N -0.332 120.108 120.400 0.067 0.000 2.589 76 K HA 0.325 4.646 4.320 0.001 0.000 0.218 76 K C -0.011 176.614 176.600 0.040 0.000 1.468 76 K CA 0.615 56.935 56.287 0.056 0.000 1.002 76 K CB 0.986 33.512 32.500 0.043 0.000 1.200 76 K HN 1.008 9.258 8.250 -0.000 0.000 0.614 77 S N -1.601 114.124 115.700 0.041 0.000 2.638 77 S HA 0.283 4.754 4.470 0.001 0.000 0.274 77 S C 0.890 175.510 174.600 0.034 0.000 1.157 77 S CA -0.920 57.294 58.200 0.022 0.000 0.826 77 S CB 1.628 64.835 63.200 0.011 0.000 1.139 77 S HN -0.208 8.102 8.310 -0.000 0.000 0.474 78 V N 1.202 121.100 119.914 -0.026 0.000 2.407 78 V HA -0.170 3.951 4.120 0.001 0.000 0.248 78 V C 1.979 178.114 176.094 0.068 0.000 1.055 78 V CA 2.509 64.781 62.300 -0.045 0.000 1.049 78 V CB -1.253 30.372 31.823 -0.330 0.000 0.662 78 V HN 0.903 9.093 8.190 -0.000 0.000 0.455 79 D N -0.048 120.367 120.400 0.025 0.000 2.095 79 D HA -0.194 4.447 4.640 0.001 0.000 0.192 79 D C 2.195 178.528 176.300 0.055 0.000 0.990 79 D CA 1.596 55.620 54.000 0.040 0.000 0.836 79 D CB -0.249 40.562 40.800 0.018 0.000 0.979 79 D HN 0.419 8.789 8.370 -0.000 0.000 0.447 80 E N 0.110 120.337 120.200 0.044 0.000 2.108 80 E HA -0.284 4.067 4.350 0.001 0.000 0.203 80 E C 1.953 178.585 176.600 0.054 0.000 1.022 80 E CA 1.598 58.023 56.400 0.043 0.000 0.823 80 E CB -0.301 29.423 29.700 0.041 0.000 0.744 80 E HN 0.291 8.651 8.360 -0.000 0.000 0.456 81 A N 0.305 123.177 122.820 0.086 0.000 1.873 81 A HA -0.245 4.076 4.320 0.001 0.000 0.218 81 A C 2.210 179.839 177.584 0.076 0.000 1.193 81 A CA 1.885 53.982 52.037 0.099 0.000 0.629 81 A CB -0.821 18.316 19.000 0.228 0.000 0.826 81 A HN 0.259 8.409 8.150 -0.000 0.000 0.447 82 I N -0.462 120.181 120.570 0.121 0.000 2.072 82 I HA -0.273 3.898 4.170 0.001 0.000 0.235 82 I C 3.001 179.141 176.117 0.038 0.000 1.058 82 I CA 1.151 62.501 61.300 0.083 0.000 1.320 82 I CB -0.737 37.341 38.000 0.130 0.000 1.047 82 I HN 0.366 8.576 8.210 -0.000 0.000 0.397 83 A N 1.131 123.976 122.820 0.041 0.000 1.935 83 A HA -0.407 3.913 4.320 0.001 0.000 0.224 83 A C 2.432 180.022 177.584 0.010 0.000 1.324 83 A CA 2.949 55.000 52.037 0.023 0.000 0.686 83 A CB -1.494 17.520 19.000 0.023 0.000 0.837 83 A HN 0.574 8.724 8.150 -0.000 0.000 0.481 84 A N -2.278 120.547 122.820 0.008 0.000 2.277 84 A HA -0.184 4.136 4.320 0.001 0.000 0.220 84 A C 1.914 179.485 177.584 -0.021 0.000 1.181 84 A CA 2.078 54.110 52.037 -0.007 0.000 0.678 84 A CB -1.065 17.927 19.000 -0.014 0.000 0.795 84 A HN 0.854 9.004 8.150 -0.000 0.000 0.489 85 C N -3.814 115.474 119.300 -0.019 0.000 3.294 85 C HA 0.566 5.026 4.460 0.001 0.000 0.441 85 C C 1.818 176.796 174.990 -0.020 0.000 1.364 85 C CA -0.119 58.882 59.018 -0.028 0.000 2.059 85 C CB -0.550 27.168 27.740 -0.036 0.000 2.925 85 C HN 1.267 9.497 8.230 -0.000 0.000 0.633 86 G N 1.275 110.069 108.800 -0.009 0.000 2.528 86 G HA2 -0.201 3.759 3.960 0.001 0.000 0.262 86 G HA3 -0.201 3.759 3.960 0.001 0.000 0.262 86 G C -0.906 173.990 174.900 -0.006 0.000 1.200 86 G CA 0.201 45.298 45.100 -0.005 0.000 0.951 86 G HN 0.405 8.695 8.290 -0.000 0.000 0.566 87 D N 1.699 122.094 120.400 -0.007 0.000 2.456 87 D HA 0.441 5.081 4.640 0.001 0.000 0.219 87 D C 0.640 176.931 176.300 -0.015 0.000 1.126 87 D CA 0.466 54.461 54.000 -0.008 0.000 0.890 87 D CB 0.865 41.662 40.800 -0.004 0.000 1.025 87 D HN 0.688 9.058 8.370 -0.000 0.000 0.511 88 V N 1.352 121.254 119.914 -0.019 0.000 2.881 88 V HA 0.441 4.561 4.120 0.001 0.000 0.316 88 V C -1.648 174.433 176.094 -0.022 0.000 1.070 88 V CA -1.496 60.787 62.300 -0.028 0.000 0.976 88 V CB 1.263 33.061 31.823 -0.042 0.000 1.038 88 V HN 0.140 8.330 8.190 -0.000 0.000 0.446 89 P HA 0.110 4.530 4.420 -0.000 0.000 0.217 89 P C 0.125 177.416 177.300 -0.015 0.000 1.151 89 P CA 0.929 64.018 63.100 -0.018 0.000 0.828 89 P CB 0.383 32.069 31.700 -0.024 0.000 0.788 90 E N -0.910 119.271 120.200 -0.031 0.000 2.321 90 E HA 0.467 4.817 4.350 0.001 0.000 0.281 90 E C -1.388 175.172 176.600 -0.068 0.000 0.910 90 E CA -0.583 55.798 56.400 -0.032 0.000 0.770 90 E CB 1.588 31.269 29.700 -0.031 0.000 1.225 90 E HN -0.132 8.228 8.360 -0.000 0.000 0.417 91 I N 4.417 124.947 120.570 -0.067 0.000 2.378 91 I HA 0.335 4.506 4.170 0.001 0.000 0.291 91 I C -0.399 175.638 176.117 -0.133 0.000 0.992 91 I CA -0.724 60.510 61.300 -0.110 0.000 1.154 91 I CB 1.217 39.155 38.000 -0.103 0.000 1.315 91 I HN 0.367 8.577 8.210 -0.000 0.000 0.448 92 M N 6.525 126.021 119.600 -0.172 0.000 2.300 92 M HA 0.426 4.906 4.480 0.001 0.000 0.348 92 M C -0.646 175.559 176.300 -0.158 0.000 1.151 92 M CA -0.823 54.374 55.300 -0.172 0.000 1.046 92 M CB 1.642 34.090 32.600 -0.254 0.000 1.647 92 M HN 0.126 8.416 8.290 -0.000 0.000 0.451 93 V N 5.244 125.107 119.914 -0.086 0.000 2.350 93 V HA 0.299 4.419 4.120 0.001 0.000 0.276 93 V C 1.048 177.225 176.094 0.139 0.000 1.028 93 V CA -0.355 61.908 62.300 -0.061 0.000 0.860 93 V CB 1.045 32.814 31.823 -0.090 0.000 0.990 93 V HN 0.894 9.084 8.190 -0.000 0.000 0.453 94 I N 2.198 122.829 120.570 0.101 0.000 3.928 94 I HA 0.723 4.894 4.170 0.001 0.000 0.335 94 I C 0.830 177.028 176.117 0.135 0.000 1.325 94 I CA 0.325 61.766 61.300 0.236 0.000 1.107 94 I CB -0.140 38.035 38.000 0.292 0.000 1.014 94 I HN 0.747 8.957 8.210 -0.000 0.000 0.400 95 G N 0.683 109.347 108.800 -0.227 0.000 2.610 95 G HA2 0.021 3.981 3.960 0.001 0.000 0.304 95 G HA3 0.021 3.981 3.960 0.001 0.000 0.304 95 G C 0.021 174.717 174.900 -0.340 0.000 1.309 95 G CA -0.608 43.994 45.100 -0.829 0.000 0.906 95 G HN 0.660 8.950 8.290 -0.000 0.000 0.521 96 G N -0.994 107.656 108.800 -0.250 0.000 2.525 96 G HA2 0.562 4.522 3.960 0.001 0.000 0.276 96 G HA3 0.562 4.522 3.960 0.001 0.000 0.276 96 G C 1.726 176.424 174.900 -0.336 0.000 1.388 96 G CA 1.082 46.029 45.100 -0.255 0.000 1.050 96 G HN 2.061 10.351 8.290 -0.000 0.000 0.520 97 G N 0.050 108.825 108.800 -0.041 0.000 2.703 97 G HA2 -0.328 3.632 3.960 0.001 0.000 0.222 97 G HA3 -0.328 3.632 3.960 0.001 0.000 0.222 97 G C 1.908 176.850 174.900 0.069 0.000 1.183 97 G CA 1.329 46.490 45.100 0.101 0.000 0.775 97 G HN 0.438 8.728 8.290 -0.000 0.000 0.615 98 R N 0.032 120.553 120.500 0.034 0.000 2.096 98 R HA -0.024 4.316 4.340 0.001 0.000 0.235 98 R C 2.776 179.097 176.300 0.035 0.000 1.127 98 R CA 1.182 57.303 56.100 0.035 0.000 0.968 98 R CB -1.182 29.140 30.300 0.038 0.000 0.861 98 R HN 0.446 8.716 8.270 -0.000 0.000 0.440 99 V N -0.023 119.897 119.914 0.010 0.000 2.453 99 V HA -0.194 3.927 4.120 0.001 0.000 0.247 99 V C 2.009 178.236 176.094 0.221 0.000 1.048 99 V CA 1.221 63.581 62.300 0.099 0.000 1.049 99 V CB -0.734 31.117 31.823 0.048 0.000 0.672 99 V HN 0.076 8.266 8.190 -0.000 0.000 0.457 100 Y N 1.295 121.666 120.300 0.119 0.000 2.097 100 Y HA -0.202 4.348 4.550 0.001 0.000 0.282 100 Y C 2.619 178.494 175.900 -0.040 0.000 1.152 100 Y CA 1.392 59.504 58.100 0.019 0.000 1.136 100 Y CB -0.913 37.468 38.460 -0.132 0.000 0.975 100 Y HN 0.325 8.605 8.280 -0.000 0.000 0.498 101 E N -0.156 120.109 120.200 0.108 0.000 2.085 101 E HA -0.255 4.096 4.350 0.001 0.000 0.194 101 E C 1.789 178.401 176.600 0.021 0.000 0.994 101 E CA 1.698 58.119 56.400 0.034 0.000 0.801 101 E CB -0.238 29.476 29.700 0.023 0.000 0.743 101 E HN 0.595 8.955 8.360 -0.000 0.000 0.453 102 Q N -1.147 118.642 119.800 -0.018 0.000 2.444 102 Q HA 0.022 4.362 4.340 0.001 0.000 0.206 102 Q C 0.595 176.417 176.000 -0.296 0.000 0.948 102 Q CA 0.316 56.019 55.803 -0.167 0.000 0.946 102 Q CB 0.364 28.925 28.738 -0.294 0.000 1.027 102 Q HN 0.229 8.499 8.270 -0.000 0.000 0.513 103 F N -1.093 118.910 119.950 0.088 0.000 2.778 103 F HA 0.145 4.673 4.527 0.001 0.000 0.314 103 F C 1.477 177.358 175.800 0.134 0.000 1.073 103 F CA -0.379 57.686 58.000 0.108 0.000 1.218 103 F CB 0.213 39.288 39.000 0.124 0.000 1.037 103 F HN 0.006 8.306 8.300 -0.000 0.000 0.594 104 L N 1.485 122.869 121.223 0.268 0.000 1.978 104 L HA -0.201 4.140 4.340 0.001 0.000 0.218 104 L C -0.580 176.450 176.870 0.267 0.000 1.075 104 L CA 2.418 57.404 54.840 0.244 0.000 0.767 104 L CB -1.453 40.690 42.059 0.141 0.000 0.890 104 L HN 0.027 8.257 8.230 -0.000 0.000 0.434 105 P HA -0.160 4.260 4.420 -0.000 0.000 0.221 105 P C 0.946 178.336 177.300 0.149 0.000 1.145 105 P CA 1.514 64.702 63.100 0.148 0.000 0.795 105 P CB 0.076 31.827 31.700 0.086 0.000 0.775 106 K N -1.381 119.130 120.400 0.185 0.000 2.361 106 K HA 0.257 4.577 4.320 0.001 0.000 0.194 106 K C 0.833 177.565 176.600 0.220 0.000 1.032 106 K CA -0.097 56.301 56.287 0.185 0.000 1.048 106 K CB 0.149 32.777 32.500 0.212 0.000 0.842 106 K HN 0.012 8.262 8.250 -0.000 0.000 0.526 107 A N 1.930 124.925 122.820 0.291 0.000 2.401 107 A HA 0.058 4.379 4.320 0.001 0.000 0.259 107 A C 0.647 178.492 177.584 0.435 0.000 1.103 107 A CA -0.189 52.059 52.037 0.352 0.000 0.789 107 A CB 0.289 19.523 19.000 0.391 0.000 1.035 107 A HN 0.352 8.502 8.150 -0.000 0.000 0.491 108 Q N 1.068 121.094 119.800 0.377 0.000 2.164 108 Q HA 0.327 4.668 4.340 0.001 0.000 0.226 108 Q C -0.187 176.109 176.000 0.493 0.000 0.813 108 Q CA 0.078 56.056 55.803 0.292 0.000 0.978 108 Q CB 0.443 29.249 28.738 0.112 0.000 1.149 108 Q HN 0.603 8.873 8.270 -0.000 0.000 0.489 109 K N 0.888 121.582 120.400 0.490 0.000 2.542 109 K HA 0.517 4.837 4.320 0.001 0.000 0.259 109 K C -1.900 174.743 176.600 0.071 0.000 0.932 109 K CA -0.592 55.855 56.287 0.267 0.000 0.820 109 K CB 2.026 34.576 32.500 0.084 0.000 1.345 109 K HN 0.137 8.387 8.250 -0.000 0.000 0.432 110 L N 3.788 124.915 121.223 -0.161 0.000 2.409 110 L HA 0.473 4.813 4.340 0.001 0.000 0.272 110 L C -1.456 175.353 176.870 -0.100 0.000 0.980 110 L CA -1.018 53.700 54.840 -0.204 0.000 0.826 110 L CB 1.300 43.006 42.059 -0.587 0.000 1.268 110 L HN 0.529 8.759 8.230 -0.000 0.000 0.407 111 Y N 4.039 124.314 120.300 -0.042 0.000 2.402 111 Y HA 0.587 5.137 4.550 0.001 0.000 0.332 111 Y C -0.196 175.770 175.900 0.110 0.000 0.960 111 Y CA -0.780 57.419 58.100 0.165 0.000 1.228 111 Y CB 1.030 39.585 38.460 0.159 0.000 1.120 111 Y HN 0.319 8.599 8.280 -0.000 0.000 0.491 112 L N 3.337 124.634 121.223 0.123 0.000 2.346 112 L HA 0.684 5.024 4.340 0.001 0.000 0.274 112 L C -0.291 176.453 176.870 -0.210 0.000 1.007 112 L CA -0.736 53.970 54.840 -0.223 0.000 0.818 112 L CB 2.280 43.983 42.059 -0.593 0.000 1.284 112 L HN 0.490 8.720 8.230 -0.000 0.000 0.424 113 T N 0.636 115.027 114.554 -0.272 0.000 2.779 113 T HA 0.397 4.748 4.350 0.001 0.000 0.280 113 T C -0.517 173.950 174.700 -0.389 0.000 0.987 113 T CA -0.574 61.376 62.100 -0.251 0.000 0.966 113 T CB 0.664 69.448 68.868 -0.140 0.000 0.933 113 T HN 0.320 8.560 8.240 -0.000 0.000 0.442 114 H N 3.186 122.155 119.070 -0.169 0.000 2.556 114 H HA 0.423 4.979 4.556 0.001 0.000 0.310 114 H C -0.347 174.876 175.328 -0.176 0.000 1.057 114 H CA -0.439 55.526 56.048 -0.137 0.000 1.264 114 H CB 0.969 30.685 29.762 -0.077 0.000 1.404 114 H HN 0.465 8.745 8.280 -0.000 0.000 0.462 115 I N 3.270 123.760 120.570 -0.133 0.000 2.362 115 I HA 0.039 4.209 4.170 0.001 0.000 0.289 115 I C 0.234 176.295 176.117 -0.092 0.000 0.994 115 I CA -0.597 60.557 61.300 -0.243 0.000 1.158 115 I CB 1.502 39.058 38.000 -0.740 0.000 1.315 115 I HN 0.381 8.591 8.210 -0.000 0.000 0.451 116 D N 7.839 128.242 120.400 0.006 0.000 2.545 116 D HA 0.326 4.967 4.640 0.001 0.000 0.227 116 D C -0.107 176.309 176.300 0.193 0.000 1.150 116 D CA 0.230 54.288 54.000 0.096 0.000 1.046 116 D CB 0.676 41.548 40.800 0.120 0.000 1.098 116 D HN 0.557 8.927 8.370 -0.000 0.000 0.502 117 A N 2.168 125.069 122.820 0.134 0.000 2.446 117 A HA 0.333 4.654 4.320 0.001 0.000 0.282 117 A C -0.239 177.445 177.584 0.167 0.000 1.102 117 A CA -0.783 51.379 52.037 0.208 0.000 0.737 117 A CB 1.239 20.243 19.000 0.006 0.000 1.212 117 A HN 0.129 8.279 8.150 -0.000 0.000 0.434 118 E N 1.150 121.445 120.200 0.158 0.000 2.180 118 E HA 0.493 4.844 4.350 0.001 0.000 0.283 118 E C -0.613 176.056 176.600 0.115 0.000 1.061 118 E CA 0.345 56.814 56.400 0.114 0.000 0.861 118 E CB 0.988 30.743 29.700 0.091 0.000 1.056 118 E HN 0.435 8.795 8.360 -0.000 0.000 0.407 119 V N 3.736 123.708 119.914 0.097 0.000 2.962 119 V HA 0.320 4.440 4.120 0.001 0.000 0.313 119 V C -0.618 175.496 176.094 0.034 0.000 1.099 119 V CA -1.007 61.331 62.300 0.063 0.000 0.971 119 V CB 2.201 34.061 31.823 0.061 0.000 1.028 119 V HN 0.681 8.871 8.190 -0.000 0.000 0.430 120 E N 1.648 121.855 120.200 0.011 0.000 2.179 120 E HA 0.802 5.153 4.350 0.001 0.000 0.275 120 E C -0.225 176.368 176.600 -0.012 0.000 0.945 120 E CA -0.702 55.705 56.400 0.012 0.000 0.792 120 E CB 2.290 32.001 29.700 0.017 0.000 1.125 120 E HN 0.874 9.234 8.360 -0.000 0.000 0.397 121 G N 1.394 110.191 108.800 -0.004 0.000 2.677 121 G HA2 0.152 4.112 3.960 0.001 0.000 0.291 121 G HA3 0.152 4.112 3.960 0.001 0.000 0.291 121 G C -0.554 174.377 174.900 0.052 0.000 1.435 121 G CA -0.535 44.553 45.100 -0.019 0.000 0.826 121 G HN 0.482 8.772 8.290 -0.000 0.000 0.491 122 D N -0.300 120.131 120.400 0.052 0.000 2.201 122 D HA 0.051 4.691 4.640 0.001 0.000 0.209 122 D C 1.117 177.540 176.300 0.205 0.000 0.961 122 D CA 1.252 55.319 54.000 0.113 0.000 0.861 122 D CB 0.307 41.142 40.800 0.059 0.000 0.997 122 D HN 0.388 8.758 8.370 -0.000 0.000 0.486 123 T N 0.555 115.172 114.554 0.106 0.000 2.913 123 T HA 0.343 4.693 4.350 0.001 0.000 0.287 123 T C 0.057 174.763 174.700 0.011 0.000 1.008 123 T CA -0.294 61.896 62.100 0.149 0.000 1.067 123 T CB 1.684 70.608 68.868 0.094 0.000 0.996 123 T HN 0.054 8.294 8.240 -0.000 0.000 0.513 124 H N 0.096 119.244 119.070 0.130 0.000 2.851 124 H HA 0.285 4.842 4.556 0.001 0.000 0.372 124 H C -0.840 174.623 175.328 0.225 0.000 1.158 124 H CA -0.796 55.358 56.048 0.177 0.000 1.159 124 H CB 1.734 31.579 29.762 0.138 0.000 1.757 124 H HN 0.543 8.823 8.280 -0.000 0.000 0.546 125 F N 4.173 124.254 119.950 0.218 0.000 2.563 125 F HA 0.098 4.626 4.527 0.001 0.000 0.363 125 F C -1.924 173.997 175.800 0.202 0.000 1.123 125 F CA -1.342 56.753 58.000 0.157 0.000 1.307 125 F CB 0.486 39.509 39.000 0.039 0.000 1.115 125 F HN 0.313 8.613 8.300 -0.000 0.000 0.592 126 P HA -0.055 4.365 4.420 -0.000 0.000 0.268 126 P C -0.962 176.386 177.300 0.081 0.000 1.208 126 P CA 0.019 63.013 63.100 -0.177 0.000 0.777 126 P CB 0.430 31.967 31.700 -0.271 0.000 0.875 127 D N 1.595 122.084 120.400 0.149 0.000 2.317 127 D HA 0.093 4.733 4.640 0.001 0.000 0.252 127 D C -0.821 175.637 176.300 0.264 0.000 1.174 127 D CA -0.025 54.088 54.000 0.188 0.000 0.866 127 D CB 0.036 40.887 40.800 0.085 0.000 1.127 127 D HN 0.259 8.629 8.370 -0.000 0.000 0.467 128 Y N 1.250 121.657 120.300 0.178 0.000 2.328 128 Y HA 0.430 4.980 4.550 0.001 0.000 0.333 128 Y C -0.157 175.899 175.900 0.260 0.000 0.958 128 Y CA -1.336 56.917 58.100 0.255 0.000 1.167 128 Y CB 0.849 39.410 38.460 0.168 0.000 1.151 128 Y HN 0.037 8.317 8.280 -0.000 0.000 0.470 129 E N 6.588 126.946 120.200 0.265 0.000 2.104 129 E HA 0.196 4.546 4.350 0.001 0.000 0.278 129 E C -1.991 174.760 176.600 0.251 0.000 1.127 129 E CA -2.526 53.964 56.400 0.150 0.000 0.897 129 E CB 1.220 30.991 29.700 0.117 0.000 1.043 129 E HN 0.561 8.921 8.360 -0.000 0.000 0.410 130 P HA -0.120 4.300 4.420 -0.000 0.000 0.225 130 P C 0.210 177.625 177.300 0.192 0.000 1.141 130 P CA 0.842 64.086 63.100 0.241 0.000 0.774 130 P CB 0.350 32.116 31.700 0.111 0.000 0.760 131 D N -1.470 119.006 120.400 0.127 0.000 2.340 131 D HA -0.025 4.615 4.640 0.001 0.000 0.220 131 D C 0.691 177.013 176.300 0.036 0.000 1.039 131 D CA 0.653 54.696 54.000 0.071 0.000 0.866 131 D CB -0.071 40.755 40.800 0.043 0.000 0.913 131 D HN 0.150 8.520 8.370 -0.000 0.000 0.523 132 D N -1.317 119.113 120.400 0.050 0.000 2.441 132 D HA 0.065 4.705 4.640 0.001 0.000 0.210 132 D C -0.131 175.939 176.300 -0.383 0.000 1.102 132 D CA 0.035 53.933 54.000 -0.170 0.000 0.840 132 D CB 0.482 41.146 40.800 -0.227 0.000 0.990 132 D HN 0.171 8.541 8.370 -0.000 0.000 0.505 133 W N 1.123 122.496 121.300 0.120 0.000 2.915 133 W HA 0.390 5.050 4.660 0.000 0.000 0.337 133 W C -0.159 176.424 176.519 0.105 0.000 1.102 133 W CA -0.969 56.454 57.345 0.130 0.000 1.224 133 W CB 1.485 31.069 29.460 0.206 0.000 1.416 133 W HN -0.350 7.830 8.180 -0.000 0.000 0.503 134 E N 1.497 121.899 120.200 0.338 0.000 2.133 134 E HA 0.374 4.725 4.350 0.001 0.000 0.274 134 E C -0.358 176.368 176.600 0.210 0.000 0.930 134 E CA -0.446 56.083 56.400 0.215 0.000 0.770 134 E CB 1.274 31.063 29.700 0.148 0.000 1.104 134 E HN 0.247 8.607 8.360 -0.000 0.000 0.403 135 S N 3.409 119.207 115.700 0.162 0.000 2.498 135 S HA 0.073 4.543 4.470 0.001 0.000 0.281 135 S C 0.396 175.069 174.600 0.123 0.000 1.265 135 S CA -0.419 57.861 58.200 0.134 0.000 1.071 135 S CB 0.921 64.174 63.200 0.088 0.000 0.894 135 S HN 0.514 8.824 8.310 -0.000 0.000 0.491 136 V N 5.792 125.793 119.914 0.145 0.000 3.635 136 V HA 0.444 4.564 4.120 0.001 0.000 0.266 136 V C -0.301 175.932 176.094 0.232 0.000 1.316 136 V CA 0.227 62.621 62.300 0.156 0.000 1.060 136 V CB -0.027 31.879 31.823 0.138 0.000 0.820 136 V HN 0.841 9.031 8.190 -0.000 0.000 0.447 137 F N -0.576 119.423 119.950 0.082 0.000 2.650 137 F HA 0.712 5.239 4.527 0.001 0.000 0.310 137 F C -0.899 174.973 175.800 0.119 0.000 1.112 137 F CA -0.258 57.805 58.000 0.106 0.000 0.986 137 F CB 1.843 40.922 39.000 0.133 0.000 1.285 137 F HN -0.261 8.039 8.300 -0.000 0.000 0.440 138 S N 3.912 119.054 115.700 -0.929 0.000 2.543 138 S HA 0.547 5.017 4.470 0.001 0.000 0.273 138 S C -2.020 172.180 174.600 -0.666 0.000 1.152 138 S CA -0.400 57.443 58.200 -0.595 0.000 0.910 138 S CB 1.393 64.451 63.200 -0.236 0.000 1.105 138 S HN 0.967 9.277 8.310 -0.000 0.000 0.465 139 E N 4.169 124.130 120.200 -0.399 0.000 2.522 139 E HA 0.246 4.596 4.350 0.001 0.000 0.315 139 E C -1.804 174.720 176.600 -0.127 0.000 0.917 139 E CA -0.546 55.723 56.400 -0.218 0.000 0.796 139 E CB 0.653 30.284 29.700 -0.116 0.000 1.323 139 E HN 0.452 8.812 8.360 -0.000 0.000 0.397 140 F N 4.264 124.016 119.950 -0.331 0.000 2.380 140 F HA 0.453 4.980 4.527 0.001 0.000 0.325 140 F C -0.386 175.079 175.800 -0.559 0.000 1.136 140 F CA 0.355 58.126 58.000 -0.381 0.000 1.171 140 F CB 0.727 39.544 39.000 -0.304 0.000 1.230 140 F HN 0.473 8.773 8.300 -0.000 0.000 0.554 141 H N 2.842 120.760 119.070 -1.920 0.000 3.029 141 H HA 0.171 4.727 4.556 0.001 0.000 0.358 141 H C -1.209 173.162 175.328 -1.596 0.000 1.129 141 H CA -1.009 54.149 56.048 -1.483 0.000 1.230 141 H CB 1.656 30.615 29.762 -1.339 0.000 1.827 141 H HN 0.520 8.800 8.280 -0.000 0.000 0.530 142 D N 1.257 121.239 120.400 -0.698 0.000 2.339 142 D HA 0.278 4.919 4.640 0.001 0.000 0.245 142 D C 0.472 176.643 176.300 -0.214 0.000 1.115 142 D CA -0.173 53.631 54.000 -0.326 0.000 0.917 142 D CB 1.702 42.451 40.800 -0.085 0.000 1.192 142 D HN 0.567 8.937 8.370 -0.000 0.000 0.428 143 A N 1.802 124.568 122.820 -0.090 0.000 2.386 143 A HA 0.357 4.678 4.320 0.001 0.000 0.246 143 A C 0.201 177.794 177.584 0.015 0.000 1.089 143 A CA 0.051 52.097 52.037 0.015 0.000 0.790 143 A CB 0.399 19.402 19.000 0.005 0.000 1.042 143 A HN 0.734 8.884 8.150 -0.000 0.000 0.497 144 D N -2.370 118.052 120.400 0.036 0.000 3.103 144 D HA 0.470 5.110 4.640 0.001 0.000 0.337 144 D C 0.481 176.797 176.300 0.026 0.000 1.356 144 D CA 0.149 54.167 54.000 0.029 0.000 0.951 144 D CB 0.359 41.184 40.800 0.041 0.000 1.438 144 D HN 0.563 8.933 8.370 -0.000 0.000 0.562 145 A N -1.073 121.762 122.820 0.025 0.000 2.015 145 A HA -0.061 4.260 4.320 0.001 0.000 0.219 145 A C 1.827 179.425 177.584 0.023 0.000 1.163 145 A CA 1.598 53.647 52.037 0.020 0.000 0.646 145 A CB -0.622 18.390 19.000 0.019 0.000 0.806 145 A HN 0.378 8.528 8.150 -0.000 0.000 0.448 146 Q N -0.149 119.668 119.800 0.029 0.000 2.352 146 Q HA 0.198 4.538 4.340 0.001 0.000 0.212 146 Q C -0.606 175.410 176.000 0.026 0.000 0.888 146 Q CA 0.349 56.168 55.803 0.026 0.000 0.934 146 Q CB 0.510 29.263 28.738 0.026 0.000 1.093 146 Q HN 0.620 8.890 8.270 -0.000 0.000 0.523 147 N N -0.658 118.064 118.700 0.037 0.000 2.519 147 N HA 0.086 4.826 4.740 0.001 0.000 0.286 147 N C -0.056 175.496 175.510 0.070 0.000 1.079 147 N CA 0.168 53.242 53.050 0.040 0.000 0.878 147 N CB 2.008 40.519 38.487 0.039 0.000 1.375 147 N HN 0.035 8.415 8.380 -0.000 0.000 0.514 148 S N 1.187 116.947 115.700 0.099 0.000 2.402 148 S HA -0.165 4.306 4.470 0.001 0.000 0.233 148 S C 0.363 174.902 174.600 -0.103 0.000 1.030 148 S CA 1.197 59.435 58.200 0.062 0.000 1.003 148 S CB -0.273 63.064 63.200 0.229 0.000 0.813 148 S HN 0.665 8.975 8.310 -0.000 0.000 0.477 149 H N -0.763 118.324 119.070 0.028 0.000 2.960 149 H HA 0.687 5.244 4.556 0.001 0.000 0.338 149 H C -0.810 174.544 175.328 0.044 0.000 1.261 149 H CA -0.774 55.285 56.048 0.019 0.000 1.136 149 H CB 1.082 30.835 29.762 -0.015 0.000 1.875 149 H HN 0.031 8.311 8.280 -0.000 0.000 0.550 150 S N 0.509 116.282 115.700 0.122 0.000 2.565 150 S HA 0.461 4.931 4.470 0.001 0.000 0.274 150 S C -1.324 173.216 174.600 -0.099 0.000 1.309 150 S CA -0.503 57.615 58.200 -0.137 0.000 1.043 150 S CB -0.066 63.115 63.200 -0.032 0.000 0.939 150 S HN 0.499 8.809 8.310 -0.000 0.000 0.504 151 Y N -0.919 119.076 120.300 -0.507 0.000 2.581 151 Y HA 0.685 5.235 4.550 0.001 0.000 0.337 151 Y C -0.808 174.736 175.900 -0.593 0.000 1.108 151 Y CA -1.452 56.344 58.100 -0.508 0.000 1.033 151 Y CB 0.352 38.441 38.460 -0.619 0.000 1.318 151 Y HN 0.582 8.862 8.280 -0.000 0.000 0.459 152 C N 4.043 123.156 119.300 -0.310 0.000 2.369 152 C HA 0.770 5.230 4.460 0.001 0.000 0.322 152 C C -1.122 173.720 174.990 -0.248 0.000 1.258 152 C CA -0.813 58.078 59.018 -0.212 0.000 1.487 152 C CB -0.897 26.887 27.740 0.073 0.000 2.165 152 C HN 0.659 8.889 8.230 -0.000 0.000 0.483 153 F N 4.469 124.334 119.950 -0.142 0.000 2.396 153 F HA 0.628 5.155 4.527 0.001 0.000 0.343 153 F C 0.488 176.231 175.800 -0.095 0.000 1.104 153 F CA -0.065 57.714 58.000 -0.368 0.000 1.161 153 F CB 0.836 39.378 39.000 -0.763 0.000 1.146 153 F HN 0.515 8.815 8.300 -0.000 0.000 0.522 154 K N 3.918 124.470 120.400 0.255 0.000 2.557 154 K HA 0.571 4.892 4.320 0.001 0.000 0.257 154 K C -1.898 174.914 176.600 0.354 0.000 0.933 154 K CA -0.451 56.019 56.287 0.305 0.000 0.820 154 K CB 1.748 34.388 32.500 0.234 0.000 1.330 154 K HN 0.620 8.870 8.250 -0.000 0.000 0.432 155 I N 4.437 125.230 120.570 0.371 0.000 2.433 155 I HA 0.414 4.584 4.170 0.001 0.000 0.292 155 I C -1.127 175.053 176.117 0.104 0.000 1.001 155 I CA -1.250 60.132 61.300 0.137 0.000 1.119 155 I CB 1.519 39.541 38.000 0.036 0.000 1.289 155 I HN 0.353 8.563 8.210 -0.000 0.000 0.438 156 L N 5.888 127.130 121.223 0.033 0.000 2.408 156 L HA 0.460 4.800 4.340 0.001 0.000 0.268 156 L C -0.377 176.663 176.870 0.283 0.000 0.986 156 L CA -0.430 54.495 54.840 0.142 0.000 0.820 156 L CB 2.010 44.094 42.059 0.042 0.000 1.303 156 L HN 0.485 8.715 8.230 -0.000 0.000 0.411 157 E N 2.398 122.825 120.200 0.379 0.000 2.183 157 E HA 0.368 4.718 4.350 0.001 0.000 0.271 157 E C -0.677 176.111 176.600 0.312 0.000 0.919 157 E CA -0.906 55.718 56.400 0.372 0.000 0.781 157 E CB 2.380 32.175 29.700 0.158 0.000 1.140 157 E HN 0.405 8.765 8.360 -0.000 0.000 0.402 158 R N 1.757 122.233 120.500 -0.039 0.000 2.267 158 R HA 0.196 4.536 4.340 0.001 0.000 0.319 158 R C -0.070 176.026 176.300 -0.340 0.000 1.067 158 R CA -0.304 55.311 56.100 -0.809 0.000 0.936 158 R CB 0.418 29.840 30.300 -1.463 0.000 1.006 158 R HN 0.305 8.575 8.270 -0.000 0.000 0.452 159 R N 0.000 120.314 120.500 -0.310 0.000 2.786 159 R HA 0.000 4.340 4.340 0.001 0.000 0.208 159 R CA 0.000 56.000 56.100 -0.167 0.000 0.921 159 R CB 0.000 30.247 30.300 -0.088 0.000 0.687 159 R HN 0.000 8.270 8.270 -0.000 0.000 0.535