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 1myh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDRFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTVLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.857 174.900 -0.071 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 L N 1.795 122.961 121.223 -0.094 0.000 2.365 2 L HA 0.687 5.027 4.340 -0.001 0.000 0.273 2 L C 1.020 177.823 176.870 -0.110 0.000 1.000 2 L CA -0.618 54.026 54.840 -0.327 0.000 0.819 2 L CB 1.658 43.110 42.059 -1.012 0.000 1.284 2 L HN 0.757 8.987 8.230 -0.000 0.000 0.418 3 S N 0.545 116.184 115.700 -0.102 0.000 2.598 3 S HA 0.055 4.525 4.470 -0.001 0.000 0.256 3 S C 0.747 175.395 174.600 0.080 0.000 1.350 3 S CA -0.128 58.073 58.200 0.001 0.000 0.984 3 S CB 0.451 63.639 63.200 -0.021 0.000 0.930 3 S HN 0.645 8.955 8.310 -0.000 0.000 0.577 4 D N 1.411 121.883 120.400 0.120 0.000 2.178 4 D HA 0.035 4.675 4.640 -0.001 0.000 0.201 4 D C 1.996 178.382 176.300 0.143 0.000 0.980 4 D CA 1.569 55.672 54.000 0.172 0.000 0.842 4 D CB -0.924 39.943 40.800 0.111 0.000 0.948 4 D HN 0.739 9.109 8.370 -0.000 0.000 0.472 5 G N 0.485 109.324 108.800 0.065 0.000 2.394 5 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.214 5 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.214 5 G C 1.540 176.447 174.900 0.012 0.000 1.176 5 G CA 0.350 45.472 45.100 0.036 0.000 0.786 5 G HN 0.256 8.546 8.290 -0.000 0.000 0.533 6 E N -0.157 120.012 120.200 -0.052 0.000 2.023 6 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 6 E C 2.211 178.713 176.600 -0.163 0.000 1.003 6 E CA 1.203 57.506 56.400 -0.162 0.000 0.809 6 E CB -0.265 29.264 29.700 -0.286 0.000 0.755 6 E HN 0.659 9.019 8.360 -0.000 0.000 0.449 7 W N 0.883 122.182 121.300 -0.002 0.000 2.318 7 W HA -0.239 4.421 4.660 -0.001 0.000 0.313 7 W C 2.737 179.262 176.519 0.010 0.000 1.221 7 W CA 0.618 57.961 57.345 -0.004 0.000 1.266 7 W CB -0.147 29.305 29.460 -0.014 0.000 1.150 7 W HN 0.136 8.316 8.180 -0.000 0.000 0.496 8 Q N 0.333 120.269 119.800 0.228 0.000 2.119 8 Q HA -0.126 4.213 4.340 -0.001 0.000 0.201 8 Q C 2.143 178.217 176.000 0.123 0.000 0.972 8 Q CA 1.382 57.279 55.803 0.155 0.000 0.847 8 Q CB -0.860 27.944 28.738 0.109 0.000 0.903 8 Q HN 0.393 8.663 8.270 -0.000 0.000 0.433 9 L N -0.746 120.529 121.223 0.087 0.000 2.012 9 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 9 L C 2.303 179.239 176.870 0.109 0.000 1.073 9 L CA 1.224 56.105 54.840 0.067 0.000 0.748 9 L CB -0.689 41.379 42.059 0.015 0.000 0.891 9 L HN 0.082 8.312 8.230 -0.000 0.000 0.431 10 V N 0.237 120.224 119.914 0.120 0.000 2.255 10 V HA -0.329 3.791 4.120 -0.001 0.000 0.247 10 V C 2.372 178.608 176.094 0.237 0.000 1.051 10 V CA 1.858 64.264 62.300 0.177 0.000 1.018 10 V CB -0.403 31.515 31.823 0.158 0.000 0.641 10 V HN 0.375 8.565 8.190 -0.000 0.000 0.445 11 L N 0.135 121.497 121.223 0.232 0.000 2.291 11 L HA -0.101 4.239 4.340 -0.001 0.000 0.214 11 L C 2.347 179.325 176.870 0.181 0.000 1.120 11 L CA 0.915 55.884 54.840 0.214 0.000 0.799 11 L CB -0.624 41.539 42.059 0.172 0.000 0.925 11 L HN 0.432 8.662 8.230 -0.000 0.000 0.446 12 N N -0.124 118.662 118.700 0.144 0.000 2.109 12 N HA -0.110 4.629 4.740 -0.001 0.000 0.188 12 N C 1.949 177.499 175.510 0.066 0.000 1.034 12 N CA 1.373 54.479 53.050 0.092 0.000 0.846 12 N CB -0.510 38.021 38.487 0.073 0.000 1.010 12 N HN 0.101 8.481 8.380 -0.000 0.000 0.425 13 V N 0.863 120.837 119.914 0.099 0.000 2.252 13 V HA -0.238 3.881 4.120 -0.001 0.000 0.249 13 V C 2.117 178.184 176.094 -0.044 0.000 1.056 13 V CA 1.489 63.814 62.300 0.042 0.000 1.022 13 V CB -0.883 31.018 31.823 0.130 0.000 0.641 13 V HN 0.464 8.654 8.190 -0.000 0.000 0.445 14 W N 1.529 122.778 121.300 -0.085 0.000 2.341 14 W HA -0.157 4.503 4.660 -0.001 0.000 0.283 14 W C 2.195 178.633 176.519 -0.136 0.000 1.215 14 W CA 1.706 58.981 57.345 -0.116 0.000 1.211 14 W CB -0.392 29.037 29.460 -0.051 0.000 1.131 14 W HN 0.410 8.590 8.180 -0.000 0.000 0.552 15 G N 0.717 109.481 108.800 -0.061 0.000 2.432 15 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 15 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 15 G C 1.563 176.314 174.900 -0.247 0.000 1.135 15 G CA 0.750 45.787 45.100 -0.105 0.000 0.767 15 G HN 0.023 8.313 8.290 -0.000 0.000 0.550 16 K N 0.454 120.649 120.400 -0.343 0.000 2.025 16 K HA 0.034 4.354 4.320 -0.001 0.000 0.207 16 K C 2.682 178.931 176.600 -0.584 0.000 1.049 16 K CA 0.556 56.571 56.287 -0.454 0.000 0.933 16 K CB -1.105 30.978 32.500 -0.696 0.000 0.714 16 K HN 0.243 8.493 8.250 -0.000 0.000 0.438 17 V N 1.802 121.160 119.914 -0.927 0.000 2.287 17 V HA -0.229 3.890 4.120 -0.001 0.000 0.248 17 V C 1.919 177.517 176.094 -0.826 0.000 1.053 17 V CA 1.829 63.345 62.300 -1.306 0.000 1.027 17 V CB -0.462 30.263 31.823 -1.830 0.000 0.646 17 V HN 0.410 8.600 8.190 -0.000 0.000 0.447 18 E N 0.192 119.991 120.200 -0.669 0.000 2.401 18 E HA -0.110 4.240 4.350 -0.001 0.000 0.199 18 E C 2.076 178.564 176.600 -0.187 0.000 1.023 18 E CA 0.942 57.138 56.400 -0.340 0.000 0.859 18 E CB -0.229 29.368 29.700 -0.171 0.000 0.780 18 E HN 0.629 8.989 8.360 -0.000 0.000 0.523 19 A N 1.096 123.807 122.820 -0.182 0.000 2.123 19 A HA -0.069 4.251 4.320 -0.001 0.000 0.214 19 A C 0.813 178.379 177.584 -0.031 0.000 1.152 19 A CA 0.673 52.664 52.037 -0.077 0.000 0.728 19 A CB 0.399 19.363 19.000 -0.060 0.000 0.814 19 A HN 0.069 8.219 8.150 -0.000 0.000 0.464 20 D N -1.238 119.157 120.400 -0.007 0.000 2.714 20 D HA 0.328 4.967 4.640 -0.001 0.000 0.264 20 D C 0.693 177.060 176.300 0.113 0.000 1.231 20 D CA -0.181 53.863 54.000 0.073 0.000 0.802 20 D CB 0.479 41.355 40.800 0.128 0.000 1.319 20 D HN -0.118 8.252 8.370 -0.000 0.000 0.528 21 V N 1.424 121.329 119.914 -0.015 0.000 2.244 21 V HA -0.125 3.995 4.120 -0.001 0.000 0.244 21 V C 2.644 178.738 176.094 0.001 0.000 1.042 21 V CA 2.018 64.290 62.300 -0.047 0.000 1.006 21 V CB -0.765 31.026 31.823 -0.054 0.000 0.641 21 V HN 0.537 8.727 8.190 -0.000 0.000 0.446 22 A N 0.639 123.458 122.820 -0.002 0.000 1.986 22 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 22 A C 2.359 179.926 177.584 -0.028 0.000 1.171 22 A CA 2.123 54.153 52.037 -0.010 0.000 0.640 22 A CB -1.191 17.805 19.000 -0.006 0.000 0.811 22 A HN 0.562 8.712 8.150 -0.000 0.000 0.451 23 G N -1.514 107.267 108.800 -0.031 0.000 2.394 23 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.214 23 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.214 23 G C 1.387 176.202 174.900 -0.142 0.000 1.176 23 G CA 1.161 46.204 45.100 -0.096 0.000 0.786 23 G HN 0.689 8.979 8.290 -0.000 0.000 0.533 24 H N 0.179 119.180 119.070 -0.115 0.000 2.357 24 H HA 0.041 4.597 4.556 -0.001 0.000 0.301 24 H C 2.849 178.101 175.328 -0.127 0.000 1.082 24 H CA 1.355 57.325 56.048 -0.131 0.000 1.342 24 H CB -0.279 29.380 29.762 -0.172 0.000 1.389 24 H HN 0.352 8.632 8.280 -0.000 0.000 0.511 25 G N 0.176 108.983 108.800 0.012 0.000 2.491 25 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.218 25 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.218 25 G C 1.572 176.414 174.900 -0.097 0.000 1.180 25 G CA 1.043 46.115 45.100 -0.046 0.000 0.774 25 G HN 0.449 8.739 8.290 -0.000 0.000 0.562 26 Q N 0.330 120.070 119.800 -0.101 0.000 2.084 26 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 26 Q C 2.375 178.279 176.000 -0.160 0.000 0.978 26 Q CA 1.676 57.397 55.803 -0.138 0.000 0.844 26 Q CB -0.232 28.437 28.738 -0.114 0.000 0.898 26 Q HN 0.674 8.944 8.270 -0.000 0.000 0.426 27 E N 0.301 120.414 120.200 -0.145 0.000 2.150 27 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 27 E C 2.165 178.669 176.600 -0.160 0.000 0.985 27 E CA 1.249 57.557 56.400 -0.153 0.000 0.814 27 E CB -0.192 29.414 29.700 -0.157 0.000 0.752 27 E HN 0.379 8.739 8.360 -0.000 0.000 0.466 28 V N 0.740 120.571 119.914 -0.139 0.000 2.427 28 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 28 V C 1.988 177.930 176.094 -0.254 0.000 1.051 28 V CA 1.335 63.551 62.300 -0.140 0.000 1.048 28 V CB -0.352 31.425 31.823 -0.075 0.000 0.666 28 V HN 0.199 8.389 8.190 -0.000 0.000 0.456 29 L N -0.287 120.744 121.223 -0.321 0.000 2.017 29 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 29 L C 2.625 179.023 176.870 -0.787 0.000 1.073 29 L CA 2.253 56.709 54.840 -0.640 0.000 0.745 29 L CB -0.552 41.149 42.059 -0.597 0.000 0.894 29 L HN 0.282 8.512 8.230 -0.000 0.000 0.432 30 I N -0.823 119.498 120.570 -0.415 0.000 2.208 30 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 30 I C 2.797 178.783 176.117 -0.218 0.000 1.097 30 I CA 1.023 62.177 61.300 -0.243 0.000 1.363 30 I CB -0.412 37.502 38.000 -0.144 0.000 1.051 30 I HN 0.229 8.439 8.210 -0.000 0.000 0.413 31 R N 0.359 120.733 120.500 -0.210 0.000 2.096 31 R HA -0.220 4.119 4.340 -0.001 0.000 0.240 31 R C 2.311 178.529 176.300 -0.135 0.000 1.139 31 R CA 1.601 57.613 56.100 -0.146 0.000 0.952 31 R CB -1.100 29.137 30.300 -0.105 0.000 0.854 31 R HN 0.314 8.584 8.270 -0.000 0.000 0.436 32 L N 0.373 121.467 121.223 -0.214 0.000 1.994 32 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 32 L C 2.120 178.958 176.870 -0.055 0.000 1.071 32 L CA 1.821 56.570 54.840 -0.151 0.000 0.745 32 L CB -0.682 41.214 42.059 -0.272 0.000 0.892 32 L HN -0.046 8.184 8.230 -0.000 0.000 0.431 33 F N 0.055 119.974 119.950 -0.051 0.000 2.186 33 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 33 F C 2.318 178.067 175.800 -0.086 0.000 1.090 33 F CA 0.924 58.883 58.000 -0.068 0.000 1.307 33 F CB -0.978 37.962 39.000 -0.100 0.000 1.019 33 F HN 0.094 8.394 8.300 -0.000 0.000 0.489 34 K N -0.185 120.255 120.400 0.067 0.000 2.361 34 K HA 0.166 4.485 4.320 -0.001 0.000 0.196 34 K C 2.244 178.783 176.600 -0.102 0.000 1.039 34 K CA 0.824 57.104 56.287 -0.012 0.000 1.001 34 K CB -0.567 31.919 32.500 -0.023 0.000 0.795 34 K HN 0.333 8.583 8.250 -0.000 0.000 0.495 35 G N 0.067 108.772 108.800 -0.159 0.000 2.492 35 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.214 35 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.214 35 G C 0.500 174.943 174.900 -0.763 0.000 1.147 35 G CA 0.163 45.018 45.100 -0.409 0.000 0.809 35 G HN 0.294 8.584 8.290 -0.000 0.000 0.533 36 H N -0.453 118.499 119.070 -0.196 0.000 2.661 36 H HA 0.176 4.732 4.556 -0.001 0.000 0.243 36 H C -2.189 173.081 175.328 -0.096 0.000 1.410 36 H CA -1.163 54.723 56.048 -0.269 0.000 1.509 36 H CB 1.747 31.152 29.762 -0.595 0.000 1.761 36 H HN 0.081 8.361 8.280 -0.000 0.000 0.576 37 P HA -0.244 4.176 4.420 -0.000 0.000 0.217 37 P C 1.693 179.027 177.300 0.057 0.000 1.148 37 P CA 1.495 64.626 63.100 0.051 0.000 0.834 37 P CB 0.348 32.051 31.700 0.006 0.000 0.783 38 E N -0.512 119.730 120.200 0.069 0.000 2.219 38 E HA -0.220 4.130 4.350 -0.001 0.000 0.198 38 E C 1.566 178.245 176.600 0.133 0.000 0.998 38 E CA 2.029 58.497 56.400 0.113 0.000 0.818 38 E CB -1.594 28.207 29.700 0.168 0.000 0.741 38 E HN 0.360 8.720 8.360 -0.000 0.000 0.477 39 T N -0.128 114.463 114.554 0.062 0.000 2.915 39 T HA -0.104 4.245 4.350 -0.001 0.000 0.269 39 T C 1.936 176.869 174.700 0.389 0.000 1.071 39 T CA 0.839 63.034 62.100 0.157 0.000 1.132 39 T CB -0.263 68.719 68.868 0.190 0.000 0.878 39 T HN 0.103 8.343 8.240 -0.000 0.000 0.479 40 L N 1.486 122.792 121.223 0.138 0.000 2.046 40 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 40 L C 2.332 179.218 176.870 0.027 0.000 1.077 40 L CA 1.773 56.472 54.840 -0.236 0.000 0.747 40 L CB -0.807 40.981 42.059 -0.451 0.000 0.896 40 L HN 0.077 8.307 8.230 -0.000 0.000 0.432 41 E N 0.054 120.299 120.200 0.075 0.000 2.333 41 E HA -0.159 4.191 4.350 -0.001 0.000 0.198 41 E C 1.823 178.479 176.600 0.093 0.000 1.007 41 E CA 0.580 57.026 56.400 0.077 0.000 0.845 41 E CB -0.224 29.524 29.700 0.080 0.000 0.766 41 E HN 0.532 8.892 8.360 -0.000 0.000 0.507 42 K N -0.069 120.424 120.400 0.156 0.000 2.486 42 K HA 0.029 4.349 4.320 -0.001 0.000 0.194 42 K C -0.038 176.470 176.600 -0.153 0.000 1.033 42 K CA 0.178 56.465 56.287 -0.000 0.000 1.004 42 K CB 0.108 32.581 32.500 -0.045 0.000 0.798 42 K HN 0.062 8.312 8.250 -0.000 0.000 0.495 43 F N 1.268 121.206 119.950 -0.020 0.000 2.366 43 F HA 0.192 4.718 4.527 -0.001 0.000 0.366 43 F C 0.999 176.700 175.800 -0.164 0.000 1.096 43 F CA -1.124 56.819 58.000 -0.094 0.000 1.060 43 F CB 1.224 40.236 39.000 0.020 0.000 1.282 43 F HN -0.196 8.104 8.300 -0.000 0.000 0.450 44 D N 1.132 121.510 120.400 -0.036 0.000 2.133 44 D HA -0.192 4.447 4.640 -0.001 0.000 0.195 44 D C 2.268 178.523 176.300 -0.076 0.000 0.997 44 D CA 1.322 55.291 54.000 -0.053 0.000 0.840 44 D CB 0.012 40.773 40.800 -0.065 0.000 0.947 44 D HN 0.467 8.837 8.370 -0.000 0.000 0.452 45 R N -0.831 119.536 120.500 -0.222 0.000 2.193 45 R HA -0.107 4.232 4.340 -0.001 0.000 0.229 45 R C 0.774 176.802 176.300 -0.454 0.000 1.110 45 R CA 0.868 56.699 56.100 -0.447 0.000 0.988 45 R CB 0.028 29.842 30.300 -0.810 0.000 0.871 45 R HN 0.172 8.442 8.270 -0.000 0.000 0.458 46 F N -0.461 119.530 119.950 0.068 0.000 2.798 46 F HA 0.173 4.700 4.527 -0.001 0.000 0.328 46 F C 1.311 176.899 175.800 -0.352 0.000 1.098 46 F CA -0.416 57.462 58.000 -0.203 0.000 1.172 46 F CB 0.364 39.178 39.000 -0.310 0.000 1.072 46 F HN -0.086 8.214 8.300 -0.000 0.000 0.555 47 K N 0.607 120.991 120.400 -0.027 0.000 2.360 47 K HA -0.191 4.129 4.320 -0.001 0.000 0.201 47 K C 1.787 178.361 176.600 -0.043 0.000 1.046 47 K CA 1.831 58.083 56.287 -0.059 0.000 0.945 47 K CB -0.898 31.596 32.500 -0.010 0.000 0.750 47 K HN 0.483 8.733 8.250 -0.000 0.000 0.464 48 H N 1.476 120.548 119.070 0.003 0.000 2.491 48 H HA 0.016 4.571 4.556 -0.001 0.000 0.290 48 H C 0.298 175.636 175.328 0.017 0.000 1.050 48 H CA 0.158 56.213 56.048 0.011 0.000 1.309 48 H CB -0.266 29.506 29.762 0.017 0.000 1.392 48 H HN 0.125 8.405 8.280 -0.000 0.000 0.554 49 L N 2.787 123.715 121.223 -0.492 0.000 2.369 49 L HA 0.098 4.438 4.340 -0.001 0.000 0.279 49 L C 0.925 177.712 176.870 -0.139 0.000 1.108 49 L CA -0.087 54.573 54.840 -0.301 0.000 0.852 49 L CB 1.007 42.858 42.059 -0.346 0.000 1.169 49 L HN 0.201 8.431 8.230 -0.000 0.000 0.452 50 K N 1.500 121.863 120.400 -0.062 0.000 2.353 50 K HA 0.159 4.478 4.320 -0.001 0.000 0.195 50 K C 0.321 176.901 176.600 -0.034 0.000 1.031 50 K CA 0.104 56.367 56.287 -0.040 0.000 1.079 50 K CB 0.659 33.150 32.500 -0.015 0.000 0.857 50 K HN 0.694 8.944 8.250 -0.000 0.000 0.535 51 S N -0.747 114.932 115.700 -0.035 0.000 2.625 51 S HA 0.168 4.637 4.470 -0.001 0.000 0.271 51 S C 0.687 175.271 174.600 -0.027 0.000 1.161 51 S CA -0.897 57.287 58.200 -0.026 0.000 0.820 51 S CB 2.152 65.341 63.200 -0.019 0.000 1.137 51 S HN 0.113 8.423 8.310 -0.000 0.000 0.470 52 E N 0.690 120.876 120.200 -0.025 0.000 2.070 52 E HA -0.248 4.101 4.350 -0.001 0.000 0.197 52 E C 0.930 177.511 176.600 -0.032 0.000 1.004 52 E CA 2.153 58.535 56.400 -0.029 0.000 0.805 52 E CB -0.277 29.403 29.700 -0.034 0.000 0.744 52 E HN 0.674 9.034 8.360 -0.000 0.000 0.451 53 D N 0.249 120.633 120.400 -0.026 0.000 2.104 53 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 53 D C 1.855 178.145 176.300 -0.016 0.000 0.994 53 D CA 1.230 55.217 54.000 -0.022 0.000 0.830 53 D CB -0.166 40.624 40.800 -0.016 0.000 0.959 53 D HN 0.381 8.751 8.370 -0.000 0.000 0.452 54 E N 0.156 120.349 120.200 -0.012 0.000 2.077 54 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 54 E C 2.280 178.871 176.600 -0.014 0.000 0.989 54 E CA 0.728 57.129 56.400 0.001 0.000 0.800 54 E CB -0.032 29.670 29.700 0.003 0.000 0.746 54 E HN 0.266 8.626 8.360 -0.000 0.000 0.452 55 M N 0.403 119.979 119.600 -0.039 0.000 2.086 55 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 55 M C 2.302 178.567 176.300 -0.059 0.000 1.067 55 M CA 1.419 56.684 55.300 -0.060 0.000 1.116 55 M CB -0.111 32.462 32.600 -0.045 0.000 1.348 55 M HN -0.142 8.148 8.290 -0.000 0.000 0.407 56 K N 0.133 120.504 120.400 -0.049 0.000 2.280 56 K HA -0.076 4.244 4.320 -0.001 0.000 0.202 56 K C 1.755 178.336 176.600 -0.033 0.000 1.047 56 K CA 1.227 57.483 56.287 -0.050 0.000 0.942 56 K CB -0.054 32.417 32.500 -0.048 0.000 0.739 56 K HN 0.333 8.583 8.250 -0.000 0.000 0.457 57 A N 0.022 122.834 122.820 -0.014 0.000 2.123 57 A HA 0.016 4.335 4.320 -0.001 0.000 0.214 57 A C 1.015 178.612 177.584 0.023 0.000 1.152 57 A CA 0.249 52.289 52.037 0.005 0.000 0.728 57 A CB 0.004 19.012 19.000 0.013 0.000 0.814 57 A HN 0.181 8.331 8.150 -0.000 0.000 0.464 58 S N 0.593 116.310 115.700 0.028 0.000 2.519 58 S HA 0.051 4.521 4.470 -0.001 0.000 0.310 58 S C 0.910 175.541 174.600 0.052 0.000 1.201 58 S CA 0.013 58.253 58.200 0.066 0.000 1.179 58 S CB -0.119 63.114 63.200 0.055 0.000 1.104 58 S HN 0.560 8.870 8.310 -0.000 0.000 0.527 59 E N 3.379 123.622 120.200 0.071 0.000 2.072 59 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 59 E C 1.157 177.815 176.600 0.097 0.000 0.985 59 E CA 1.517 57.954 56.400 0.063 0.000 0.801 59 E CB 0.009 29.745 29.700 0.060 0.000 0.750 59 E HN 0.694 9.054 8.360 -0.000 0.000 0.452 60 D N 0.060 120.557 120.400 0.162 0.000 2.178 60 D HA -0.117 4.523 4.640 -0.001 0.000 0.202 60 D C 1.652 178.126 176.300 0.290 0.000 0.974 60 D CA 0.318 54.478 54.000 0.267 0.000 0.841 60 D CB 0.059 41.068 40.800 0.349 0.000 0.953 60 D HN -0.002 8.368 8.370 -0.000 0.000 0.478 61 L N 1.034 122.282 121.223 0.042 0.000 2.046 61 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 61 L C 1.921 178.698 176.870 -0.155 0.000 1.077 61 L CA 1.818 56.388 54.840 -0.450 0.000 0.747 61 L CB -0.454 41.261 42.059 -0.573 0.000 0.896 61 L HN -0.133 8.097 8.230 -0.000 0.000 0.432 62 K N -0.648 119.722 120.400 -0.050 0.000 2.057 62 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 62 K C 2.130 178.744 176.600 0.024 0.000 1.050 62 K CA 1.512 57.784 56.287 -0.026 0.000 0.935 62 K CB -0.028 32.463 32.500 -0.014 0.000 0.715 62 K HN 0.274 8.524 8.250 -0.000 0.000 0.439 63 K N -0.882 119.567 120.400 0.081 0.000 2.097 63 K HA -0.183 4.137 4.320 -0.001 0.000 0.205 63 K C 2.180 178.867 176.600 0.144 0.000 1.050 63 K CA 1.556 57.909 56.287 0.109 0.000 0.938 63 K CB -0.242 32.343 32.500 0.141 0.000 0.718 63 K HN 0.259 8.509 8.250 -0.000 0.000 0.442 64 H N 0.200 119.345 119.070 0.125 0.000 2.357 64 H HA -0.032 4.523 4.556 -0.001 0.000 0.301 64 H C 1.981 177.361 175.328 0.088 0.000 1.082 64 H CA 1.863 58.013 56.048 0.170 0.000 1.342 64 H CB -0.458 29.511 29.762 0.345 0.000 1.389 64 H HN 0.233 8.513 8.280 -0.000 0.000 0.511 65 G N 0.155 108.928 108.800 -0.045 0.000 2.440 65 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.218 65 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.218 65 G C 1.753 176.602 174.900 -0.084 0.000 1.154 65 G CA 0.761 45.796 45.100 -0.108 0.000 0.767 65 G HN 0.546 8.836 8.290 -0.000 0.000 0.552 66 N N -0.001 118.676 118.700 -0.038 0.000 2.120 66 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 66 N C 2.171 177.672 175.510 -0.014 0.000 1.024 66 N CA 1.742 54.785 53.050 -0.013 0.000 0.852 66 N CB -0.157 38.337 38.487 0.012 0.000 1.003 66 N HN 0.225 8.605 8.380 -0.000 0.000 0.424 67 T N 0.945 115.479 114.554 -0.034 0.000 2.652 67 T HA -0.101 4.249 4.350 -0.001 0.000 0.267 67 T C 2.078 176.729 174.700 -0.081 0.000 1.039 67 T CA 1.358 63.435 62.100 -0.037 0.000 1.153 67 T CB -0.352 68.515 68.868 -0.002 0.000 0.863 67 T HN 0.036 8.276 8.240 -0.000 0.000 0.428 68 V N 1.537 121.348 119.914 -0.172 0.000 2.233 68 V HA -0.147 3.973 4.120 -0.001 0.000 0.247 68 V C 2.491 178.569 176.094 -0.026 0.000 1.050 68 V CA 1.715 63.953 62.300 -0.102 0.000 1.010 68 V CB -0.666 31.087 31.823 -0.117 0.000 0.637 68 V HN 0.442 8.632 8.190 -0.000 0.000 0.444 69 L N -0.807 120.423 121.223 0.011 0.000 2.240 69 L HA -0.087 4.253 4.340 -0.001 0.000 0.211 69 L C 2.578 179.555 176.870 0.178 0.000 1.106 69 L CA 1.319 56.237 54.840 0.131 0.000 0.793 69 L CB -0.911 41.222 42.059 0.124 0.000 0.927 69 L HN 0.351 8.581 8.230 -0.000 0.000 0.446 70 T N 0.302 114.916 114.554 0.101 0.000 2.746 70 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 70 T C 2.043 176.785 174.700 0.070 0.000 1.039 70 T CA 1.524 63.688 62.100 0.106 0.000 1.142 70 T CB -0.107 68.800 68.868 0.065 0.000 0.866 70 T HN 0.449 8.689 8.240 -0.000 0.000 0.444 71 A N 1.056 123.895 122.820 0.031 0.000 1.873 71 A HA 0.046 4.366 4.320 -0.001 0.000 0.215 71 A C 2.220 179.760 177.584 -0.074 0.000 1.186 71 A CA 1.195 53.230 52.037 -0.003 0.000 0.616 71 A CB -0.787 18.224 19.000 0.019 0.000 0.823 71 A HN 0.421 8.571 8.150 -0.000 0.000 0.442 72 L N 0.084 121.234 121.223 -0.122 0.000 2.141 72 L HA 0.026 4.366 4.340 -0.001 0.000 0.209 72 L C 2.248 178.852 176.870 -0.443 0.000 1.094 72 L CA 2.098 56.752 54.840 -0.311 0.000 0.763 72 L CB -0.721 41.140 42.059 -0.330 0.000 0.908 72 L HN 0.284 8.514 8.230 -0.000 0.000 0.437 73 G N -1.292 107.308 108.800 -0.333 0.000 2.448 73 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.218 73 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.218 73 G C 1.471 176.186 174.900 -0.308 0.000 1.135 73 G CA 0.403 45.167 45.100 -0.559 0.000 0.784 73 G HN 0.554 8.844 8.290 -0.000 0.000 0.543 74 G N 0.715 109.430 108.800 -0.142 0.000 2.448 74 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.218 74 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.218 74 G C 1.663 176.490 174.900 -0.121 0.000 1.135 74 G CA 0.390 45.435 45.100 -0.092 0.000 0.784 74 G HN 0.428 8.718 8.290 -0.000 0.000 0.543 75 I N 0.188 120.662 120.570 -0.159 0.000 2.193 75 I HA -0.068 4.102 4.170 -0.001 0.000 0.240 75 I C 2.684 178.700 176.117 -0.168 0.000 1.084 75 I CA 0.625 61.845 61.300 -0.133 0.000 1.365 75 I CB -0.221 37.674 38.000 -0.175 0.000 1.064 75 I HN 0.105 8.315 8.210 -0.000 0.000 0.410 76 L N 0.530 121.571 121.223 -0.302 0.000 2.043 76 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 76 L C 2.484 179.170 176.870 -0.307 0.000 1.075 76 L CA 1.520 56.187 54.840 -0.288 0.000 0.752 76 L CB -0.576 41.149 42.059 -0.557 0.000 0.891 76 L HN 0.176 8.406 8.230 -0.000 0.000 0.432 77 K N -0.119 120.105 120.400 -0.294 0.000 2.211 77 K HA -0.167 4.153 4.320 -0.001 0.000 0.204 77 K C 1.900 178.347 176.600 -0.255 0.000 1.047 77 K CA 1.036 57.189 56.287 -0.223 0.000 0.935 77 K CB 0.054 32.473 32.500 -0.135 0.000 0.728 77 K HN 0.021 8.271 8.250 -0.000 0.000 0.452 78 K N 0.990 121.234 120.400 -0.259 0.000 2.432 78 K HA 0.009 4.329 4.320 -0.001 0.000 0.196 78 K C -0.380 175.927 176.600 -0.487 0.000 1.038 78 K CA 0.426 56.577 56.287 -0.227 0.000 0.986 78 K CB -0.034 32.410 32.500 -0.093 0.000 0.782 78 K HN 0.214 8.464 8.250 -0.000 0.000 0.485 79 K N 0.171 120.036 120.400 -0.892 0.000 3.490 79 K HA -0.250 4.069 4.320 -0.001 0.000 0.273 79 K C 0.664 176.429 176.600 -1.392 0.000 0.916 79 K CA 0.385 55.495 56.287 -1.961 0.000 0.718 79 K CB -2.538 28.804 32.500 -1.929 0.000 1.477 79 K HN 0.373 8.623 8.250 -0.000 0.000 0.452 80 G N 0.021 108.361 108.800 -0.766 0.000 2.205 80 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.261 80 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.261 80 G C -0.033 174.361 174.900 -0.844 0.000 0.980 80 G CA 0.681 45.449 45.100 -0.553 0.000 0.632 80 G HN 0.784 9.074 8.290 -0.000 0.000 0.533 81 H N 0.364 119.220 119.070 -0.356 0.000 2.452 81 H HA 0.401 4.957 4.556 -0.001 0.000 0.240 81 H C 1.309 176.554 175.328 -0.139 0.000 1.498 81 H CA 0.082 55.984 56.048 -0.244 0.000 1.142 81 H CB -0.220 29.436 29.762 -0.177 0.000 1.599 81 H HN 0.740 9.020 8.280 -0.000 0.000 0.527 82 H N -0.901 118.171 119.070 0.003 0.000 2.542 82 H HA 0.125 4.681 4.556 -0.001 0.000 0.283 82 H C 0.391 175.729 175.328 0.017 0.000 1.059 82 H CA -0.210 55.834 56.048 -0.008 0.000 1.162 82 H CB 0.552 30.304 29.762 -0.017 0.000 1.539 82 H HN 0.280 8.560 8.280 -0.000 0.000 0.543 83 E N 2.684 122.975 120.200 0.151 0.000 2.048 83 E HA -0.204 4.146 4.350 -0.001 0.000 0.202 83 E C 2.472 179.132 176.600 0.099 0.000 1.021 83 E CA 1.899 58.371 56.400 0.120 0.000 0.825 83 E CB -0.557 29.179 29.700 0.060 0.000 0.756 83 E HN 0.581 8.941 8.360 -0.000 0.000 0.454 84 A N 0.675 123.540 122.820 0.075 0.000 2.019 84 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 84 A C 1.859 179.481 177.584 0.062 0.000 1.164 84 A CA 1.677 53.749 52.037 0.058 0.000 0.644 84 A CB -0.408 18.616 19.000 0.042 0.000 0.805 84 A HN 0.168 8.318 8.150 -0.000 0.000 0.449 85 E N -0.520 119.723 120.200 0.072 0.000 2.112 85 E HA 0.002 4.351 4.350 -0.001 0.000 0.190 85 E C 1.806 178.443 176.600 0.061 0.000 0.979 85 E CA 0.697 57.132 56.400 0.058 0.000 0.814 85 E CB -0.360 29.365 29.700 0.042 0.000 0.762 85 E HN 0.535 8.895 8.360 -0.000 0.000 0.460 86 L N 0.528 121.793 121.223 0.070 0.000 2.217 86 L HA -0.089 4.251 4.340 -0.001 0.000 0.211 86 L C 1.806 178.707 176.870 0.053 0.000 1.107 86 L CA 1.172 56.039 54.840 0.045 0.000 0.783 86 L CB -0.258 41.817 42.059 0.027 0.000 0.919 86 L HN 0.128 8.358 8.230 -0.000 0.000 0.442 87 T N 0.743 115.338 114.554 0.069 0.000 2.622 87 T HA -0.112 4.238 4.350 -0.001 0.000 0.266 87 T C -0.614 174.143 174.700 0.094 0.000 1.047 87 T CA 1.782 63.927 62.100 0.076 0.000 1.159 87 T CB -1.355 67.554 68.868 0.069 0.000 0.863 87 T HN 0.318 8.558 8.240 -0.000 0.000 0.422 88 P HA -0.027 4.393 4.420 -0.000 0.000 0.218 88 P C 1.609 178.996 177.300 0.146 0.000 1.148 88 P CA 0.674 63.837 63.100 0.105 0.000 0.822 88 P CB -0.175 31.582 31.700 0.094 0.000 0.784 89 L N -0.048 121.254 121.223 0.132 0.000 2.027 89 L HA -0.058 4.281 4.340 -0.001 0.000 0.206 89 L C 2.496 179.484 176.870 0.195 0.000 1.074 89 L CA 2.050 56.971 54.840 0.136 0.000 0.745 89 L CB -1.619 40.461 42.059 0.035 0.000 0.898 89 L HN -0.097 8.133 8.230 -0.000 0.000 0.433 90 A N -1.619 121.290 122.820 0.150 0.000 1.969 90 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 90 A C 2.152 179.906 177.584 0.283 0.000 1.169 90 A CA 1.485 53.676 52.037 0.257 0.000 0.635 90 A CB -0.424 18.684 19.000 0.181 0.000 0.810 90 A HN 0.602 8.752 8.150 -0.000 0.000 0.445 91 Q N 0.081 119.996 119.800 0.191 0.000 2.020 91 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 91 Q C 2.574 178.608 176.000 0.057 0.000 0.982 91 Q CA 2.160 58.040 55.803 0.127 0.000 0.838 91 Q CB -0.310 28.489 28.738 0.102 0.000 0.899 91 Q HN 0.842 9.112 8.270 -0.000 0.000 0.423 92 S N 0.003 115.771 115.700 0.113 0.000 2.368 92 S HA -0.197 4.272 4.470 -0.001 0.000 0.224 92 S C 1.639 176.157 174.600 -0.138 0.000 1.029 92 S CA 1.388 59.553 58.200 -0.059 0.000 0.988 92 S CB -0.475 62.776 63.200 0.085 0.000 0.838 92 S HN 0.394 8.704 8.310 -0.000 0.000 0.462 93 H N 1.773 120.890 119.070 0.079 0.000 2.423 93 H HA 0.386 4.942 4.556 -0.001 0.000 0.297 93 H C 2.406 177.668 175.328 -0.109 0.000 1.075 93 H CA 1.141 57.276 56.048 0.145 0.000 1.342 93 H CB -0.567 29.384 29.762 0.315 0.000 1.395 93 H HN 0.598 8.878 8.280 -0.000 0.000 0.530 94 A N -0.188 122.518 122.820 -0.191 0.000 1.861 94 A HA -0.092 4.228 4.320 -0.001 0.000 0.212 94 A C 2.395 179.453 177.584 -0.877 0.000 1.199 94 A CA 1.731 53.301 52.037 -0.778 0.000 0.613 94 A CB -0.740 17.735 19.000 -0.876 0.000 0.846 94 A HN 0.510 8.660 8.150 -0.000 0.000 0.446 95 T N -3.486 110.726 114.554 -0.570 0.000 3.057 95 T HA 0.146 4.496 4.350 -0.001 0.000 0.254 95 T C 1.553 176.038 174.700 -0.358 0.000 1.094 95 T CA 1.312 63.112 62.100 -0.500 0.000 1.088 95 T CB 0.131 68.928 68.868 -0.119 0.000 0.934 95 T HN 0.417 8.657 8.240 -0.000 0.000 0.497 96 K N -0.756 119.397 120.400 -0.411 0.000 2.380 96 K HA 0.105 4.425 4.320 -0.001 0.000 0.200 96 K C 1.681 178.052 176.600 -0.381 0.000 1.201 96 K CA 0.017 56.051 56.287 -0.422 0.000 0.916 96 K CB 0.354 32.512 32.500 -0.570 0.000 1.187 96 K HN 0.344 8.594 8.250 -0.000 0.000 0.498 97 H N 1.397 120.315 119.070 -0.252 0.000 2.562 97 H HA 0.188 4.743 4.556 -0.001 0.000 0.267 97 H C -0.238 174.951 175.328 -0.233 0.000 0.959 97 H CA 0.397 56.280 56.048 -0.276 0.000 1.204 97 H CB 0.368 29.884 29.762 -0.410 0.000 1.430 97 H HN 0.108 8.388 8.280 -0.000 0.000 0.545 98 K N 1.020 121.315 120.400 -0.176 0.000 3.393 98 K HA -0.121 4.199 4.320 -0.001 0.000 0.272 98 K C -0.778 175.741 176.600 -0.134 0.000 1.004 98 K CA 0.160 56.317 56.287 -0.217 0.000 0.764 98 K CB -1.452 30.935 32.500 -0.189 0.000 1.373 98 K HN 0.163 8.413 8.250 -0.000 0.000 0.458 99 I N 1.954 122.495 120.570 -0.048 0.000 2.304 99 I HA 0.200 4.370 4.170 -0.001 0.000 0.291 99 I C -1.515 174.615 176.117 0.022 0.000 1.018 99 I CA -2.672 58.662 61.300 0.057 0.000 1.260 99 I CB 0.194 38.363 38.000 0.281 0.000 1.390 99 I HN 0.029 8.239 8.210 -0.000 0.000 0.475 100 P HA 0.000 4.420 4.420 -0.000 0.000 0.269 100 P C 1.267 178.561 177.300 -0.010 0.000 1.209 100 P CA -0.115 62.886 63.100 -0.165 0.000 0.776 100 P CB 0.985 32.414 31.700 -0.452 0.000 0.876 101 V N 1.967 121.916 119.914 0.058 0.000 2.332 101 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 101 V C 2.108 178.144 176.094 -0.097 0.000 1.055 101 V CA 2.169 64.455 62.300 -0.023 0.000 1.038 101 V CB -1.291 30.476 31.823 -0.094 0.000 0.651 101 V HN 0.604 8.794 8.190 -0.000 0.000 0.450 102 K N -0.598 119.702 120.400 -0.168 0.000 2.218 102 K HA -0.262 4.058 4.320 -0.001 0.000 0.205 102 K C 2.012 178.306 176.600 -0.511 0.000 1.046 102 K CA 2.254 58.325 56.287 -0.361 0.000 0.933 102 K CB -0.670 31.631 32.500 -0.333 0.000 0.728 102 K HN 0.602 8.852 8.250 -0.000 0.000 0.454 103 Y N 1.276 121.371 120.300 -0.341 0.000 2.352 103 Y HA -0.034 4.516 4.550 -0.001 0.000 0.292 103 Y C 2.276 178.179 175.900 0.005 0.000 1.136 103 Y CA 0.480 58.525 58.100 -0.092 0.000 1.227 103 Y CB -0.426 38.122 38.460 0.146 0.000 0.991 103 Y HN -0.024 8.256 8.280 -0.000 0.000 0.545 104 L N -0.551 120.749 121.223 0.128 0.000 2.156 104 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 104 L C 2.416 179.342 176.870 0.092 0.000 1.095 104 L CA 1.285 56.208 54.840 0.138 0.000 0.770 104 L CB -0.401 41.694 42.059 0.060 0.000 0.914 104 L HN 0.158 8.388 8.230 -0.000 0.000 0.439 105 E N 0.356 120.527 120.200 -0.048 0.000 2.072 105 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 105 E C 2.208 178.866 176.600 0.098 0.000 0.985 105 E CA 1.202 57.579 56.400 -0.038 0.000 0.801 105 E CB 0.042 29.606 29.700 -0.226 0.000 0.750 105 E HN 0.296 8.656 8.360 -0.000 0.000 0.452 106 F N 1.134 121.084 119.950 -0.000 0.000 2.069 106 F HA -0.172 4.355 4.527 -0.001 0.000 0.298 106 F C 2.434 178.238 175.800 0.007 0.000 1.113 106 F CA 0.815 58.748 58.000 -0.111 0.000 1.214 106 F CB -0.888 37.875 39.000 -0.395 0.000 0.978 106 F HN 0.119 8.419 8.300 -0.000 0.000 0.474 107 I N -0.994 119.718 120.570 0.236 0.000 2.546 107 I HA -0.239 3.931 4.170 -0.001 0.000 0.255 107 I C 2.208 178.399 176.117 0.123 0.000 1.163 107 I CA 0.783 62.176 61.300 0.156 0.000 1.457 107 I CB -0.199 37.898 38.000 0.162 0.000 1.092 107 I HN 0.031 8.241 8.210 -0.000 0.000 0.434 108 S N 1.163 116.950 115.700 0.144 0.000 2.348 108 S HA -0.265 4.205 4.470 -0.001 0.000 0.221 108 S C 1.691 176.366 174.600 0.123 0.000 1.033 108 S CA 1.998 60.271 58.200 0.123 0.000 1.010 108 S CB -0.393 62.889 63.200 0.138 0.000 0.891 108 S HN 0.676 8.986 8.310 -0.000 0.000 0.442 109 E N 2.112 122.404 120.200 0.153 0.000 2.038 109 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 109 E C 2.150 178.822 176.600 0.119 0.000 1.000 109 E CA 1.241 57.733 56.400 0.154 0.000 0.803 109 E CB -0.576 29.240 29.700 0.194 0.000 0.750 109 E HN 0.425 8.785 8.360 -0.000 0.000 0.448 110 A N 1.602 124.486 122.820 0.106 0.000 1.948 110 A HA -0.177 4.143 4.320 -0.001 0.000 0.220 110 A C 2.329 179.926 177.584 0.022 0.000 1.177 110 A CA 1.769 53.833 52.037 0.045 0.000 0.636 110 A CB -0.819 18.194 19.000 0.022 0.000 0.815 110 A HN 0.379 8.529 8.150 -0.000 0.000 0.449 111 I N -0.660 119.933 120.570 0.040 0.000 2.226 111 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 111 I C 2.282 178.412 176.117 0.021 0.000 1.100 111 I CA 1.461 62.779 61.300 0.031 0.000 1.374 111 I CB -0.425 37.607 38.000 0.053 0.000 1.057 111 I HN 0.297 8.507 8.210 -0.000 0.000 0.413 112 I N 0.362 120.978 120.570 0.077 0.000 2.252 112 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 112 I C 2.660 178.826 176.117 0.081 0.000 1.102 112 I CA 1.341 62.721 61.300 0.134 0.000 1.385 112 I CB -0.464 37.687 38.000 0.251 0.000 1.064 112 I HN 0.246 8.456 8.210 -0.000 0.000 0.414 113 Q N 0.249 120.090 119.800 0.069 0.000 2.062 113 Q HA -0.233 4.106 4.340 -0.001 0.000 0.209 113 Q C 2.423 178.410 176.000 -0.022 0.000 0.996 113 Q CA 2.312 58.135 55.803 0.033 0.000 0.859 113 Q CB -0.281 28.468 28.738 0.020 0.000 0.920 113 Q HN 0.391 8.661 8.270 -0.000 0.000 0.415 114 V N 0.794 120.679 119.914 -0.048 0.000 2.407 114 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 114 V C 2.158 178.184 176.094 -0.112 0.000 1.055 114 V CA 1.460 63.713 62.300 -0.078 0.000 1.049 114 V CB -0.500 31.297 31.823 -0.044 0.000 0.662 114 V HN 0.362 8.552 8.190 -0.000 0.000 0.455 115 L N -0.291 120.811 121.223 -0.202 0.000 2.109 115 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 115 L C 2.661 179.331 176.870 -0.334 0.000 1.086 115 L CA 1.502 56.121 54.840 -0.367 0.000 0.760 115 L CB -0.486 40.968 42.059 -1.008 0.000 0.910 115 L HN 0.385 8.615 8.230 -0.000 0.000 0.437 116 Q N 0.112 119.809 119.800 -0.172 0.000 2.020 116 Q HA -0.164 4.176 4.340 -0.001 0.000 0.202 116 Q C 2.229 178.248 176.000 0.030 0.000 0.982 116 Q CA 2.403 58.308 55.803 0.169 0.000 0.838 116 Q CB -0.347 28.554 28.738 0.271 0.000 0.899 116 Q HN 0.255 8.525 8.270 -0.000 0.000 0.423 117 S N 0.307 115.977 115.700 -0.052 0.000 2.351 117 S HA -0.156 4.313 4.470 -0.001 0.000 0.220 117 S C 1.737 176.224 174.600 -0.189 0.000 1.035 117 S CA 1.819 59.958 58.200 -0.101 0.000 1.031 117 S CB -0.225 62.903 63.200 -0.119 0.000 0.928 117 S HN 0.470 8.780 8.310 -0.000 0.000 0.433 118 K N -0.059 120.136 120.400 -0.342 0.000 2.305 118 K HA 0.049 4.368 4.320 -0.001 0.000 0.199 118 K C 0.141 176.282 176.600 -0.765 0.000 1.047 118 K CA 0.763 56.677 56.287 -0.621 0.000 0.976 118 K CB 0.067 32.038 32.500 -0.881 0.000 0.765 118 K HN 0.459 8.709 8.250 -0.000 0.000 0.474 119 H N -0.276 118.778 119.070 -0.026 0.000 2.716 119 H HA 0.151 4.706 4.556 -0.001 0.000 0.230 119 H C -2.176 173.204 175.328 0.086 0.000 1.401 119 H CA -1.698 54.359 56.048 0.016 0.000 1.168 119 H CB 0.591 30.349 29.762 -0.007 0.000 1.935 119 H HN 0.028 8.308 8.280 -0.000 0.000 0.538 120 P HA -0.156 4.264 4.420 -0.000 0.000 0.216 120 P C 1.855 179.245 177.300 0.149 0.000 1.150 120 P CA 1.472 64.661 63.100 0.148 0.000 0.843 120 P CB 0.006 31.753 31.700 0.077 0.000 0.787 121 G N 0.518 109.391 108.800 0.122 0.000 2.446 121 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 121 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 121 G C 0.777 175.746 174.900 0.115 0.000 1.168 121 G CA 1.164 46.323 45.100 0.098 0.000 0.771 121 G HN 0.277 8.567 8.290 -0.000 0.000 0.551 122 D N -1.430 119.067 120.400 0.161 0.000 2.340 122 D HA 0.158 4.798 4.640 -0.001 0.000 0.220 122 D C -0.079 176.372 176.300 0.251 0.000 1.039 122 D CA -0.024 54.070 54.000 0.158 0.000 0.866 122 D CB 0.241 41.119 40.800 0.130 0.000 0.913 122 D HN 0.248 8.618 8.370 -0.000 0.000 0.523 123 F N 1.039 121.023 119.950 0.057 0.000 2.646 123 F HA 0.463 4.990 4.527 -0.001 0.000 0.336 123 F C 0.643 176.464 175.800 0.035 0.000 1.437 123 F CA -0.847 57.183 58.000 0.051 0.000 1.142 123 F CB 0.244 39.293 39.000 0.082 0.000 1.530 123 F HN -0.142 8.158 8.300 -0.000 0.000 0.591 124 G N 0.770 109.545 108.800 -0.042 0.000 2.508 124 G HA2 0.381 4.341 3.960 -0.001 0.000 0.278 124 G HA3 0.381 4.341 3.960 -0.001 0.000 0.278 124 G C 1.086 175.860 174.900 -0.209 0.000 1.389 124 G CA -0.066 44.976 45.100 -0.097 0.000 1.050 124 G HN 0.579 8.869 8.290 -0.000 0.000 0.522 125 A N -0.794 121.942 122.820 -0.140 0.000 1.948 125 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 125 A C 1.996 179.489 177.584 -0.152 0.000 1.177 125 A CA 2.489 54.445 52.037 -0.134 0.000 0.636 125 A CB -0.467 18.485 19.000 -0.081 0.000 0.815 125 A HN 0.496 8.646 8.150 -0.000 0.000 0.449 126 D N -0.741 119.581 120.400 -0.129 0.000 2.183 126 D HA 0.132 4.772 4.640 -0.001 0.000 0.205 126 D C 2.284 178.499 176.300 -0.142 0.000 0.962 126 D CA 1.281 55.212 54.000 -0.115 0.000 0.849 126 D CB -0.342 40.416 40.800 -0.071 0.000 0.978 126 D HN 0.387 8.757 8.370 -0.000 0.000 0.488 127 A N 0.736 123.451 122.820 -0.175 0.000 1.873 127 A HA -0.210 4.110 4.320 -0.001 0.000 0.215 127 A C 2.096 179.449 177.584 -0.384 0.000 1.186 127 A CA 1.363 53.302 52.037 -0.163 0.000 0.616 127 A CB -0.640 18.337 19.000 -0.038 0.000 0.823 127 A HN 0.168 8.318 8.150 -0.000 0.000 0.442 128 Q N -0.663 118.678 119.800 -0.765 0.000 2.029 128 Q HA -0.204 4.135 4.340 -0.001 0.000 0.209 128 Q C 2.230 178.070 176.000 -0.267 0.000 0.999 128 Q CA 1.679 57.036 55.803 -0.744 0.000 0.857 128 Q CB -0.642 27.752 28.738 -0.574 0.000 0.926 128 Q HN 0.690 8.960 8.270 -0.000 0.000 0.415 129 G N 0.476 109.156 108.800 -0.201 0.000 2.491 129 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.218 129 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.218 129 G C 1.465 176.294 174.900 -0.118 0.000 1.180 129 G CA 1.276 46.300 45.100 -0.127 0.000 0.774 129 G HN 0.473 8.763 8.290 -0.000 0.000 0.562 130 A N 0.313 123.056 122.820 -0.128 0.000 1.841 130 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 130 A C 2.409 179.916 177.584 -0.128 0.000 1.199 130 A CA 2.661 54.608 52.037 -0.150 0.000 0.621 130 A CB -0.532 18.398 19.000 -0.117 0.000 0.835 130 A HN 0.411 8.561 8.150 -0.000 0.000 0.445 131 M N 0.009 119.603 119.600 -0.010 0.000 2.108 131 M HA -0.113 4.367 4.480 -0.001 0.000 0.261 131 M C 2.335 178.664 176.300 0.049 0.000 1.066 131 M CA 2.265 57.615 55.300 0.084 0.000 1.107 131 M CB -0.425 32.387 32.600 0.352 0.000 1.356 131 M HN 0.473 8.763 8.290 -0.000 0.000 0.406 132 S N -0.371 115.347 115.700 0.029 0.000 2.383 132 S HA -0.145 4.324 4.470 -0.001 0.000 0.227 132 S C 1.957 176.553 174.600 -0.007 0.000 1.026 132 S CA 1.368 59.585 58.200 0.029 0.000 0.981 132 S CB -0.269 62.941 63.200 0.016 0.000 0.818 132 S HN 0.588 8.898 8.310 -0.000 0.000 0.472 133 K N 0.706 121.069 120.400 -0.062 0.000 2.103 133 K HA 0.124 4.443 4.320 -0.001 0.000 0.204 133 K C 2.463 178.991 176.600 -0.119 0.000 1.052 133 K CA 0.942 57.172 56.287 -0.096 0.000 0.945 133 K CB -0.398 32.006 32.500 -0.161 0.000 0.722 133 K HN 0.457 8.707 8.250 -0.000 0.000 0.443 134 A N 1.587 124.305 122.820 -0.170 0.000 1.933 134 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 134 A C 2.107 179.716 177.584 0.042 0.000 1.175 134 A CA 1.238 53.183 52.037 -0.152 0.000 0.628 134 A CB -0.532 18.353 19.000 -0.192 0.000 0.814 134 A HN 0.144 8.294 8.150 -0.000 0.000 0.444 135 L N -0.913 120.341 121.223 0.052 0.000 2.131 135 L HA -0.137 4.203 4.340 -0.001 0.000 0.206 135 L C 2.483 179.458 176.870 0.174 0.000 1.087 135 L CA 1.330 56.245 54.840 0.126 0.000 0.767 135 L CB -0.582 41.531 42.059 0.091 0.000 0.917 135 L HN 0.461 8.691 8.230 -0.000 0.000 0.441 136 E N 0.270 120.521 120.200 0.085 0.000 2.106 136 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 136 E C 2.063 178.696 176.600 0.056 0.000 0.984 136 E CA 0.910 57.343 56.400 0.055 0.000 0.806 136 E CB -0.194 29.517 29.700 0.017 0.000 0.750 136 E HN 0.230 8.590 8.360 -0.000 0.000 0.458 137 L N 0.914 122.184 121.223 0.079 0.000 1.989 137 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 137 L C 2.188 179.139 176.870 0.136 0.000 1.071 137 L CA 1.716 56.629 54.840 0.120 0.000 0.749 137 L CB -0.626 41.539 42.059 0.177 0.000 0.890 137 L HN 0.137 8.367 8.230 -0.000 0.000 0.431 138 F N 0.372 120.326 119.950 0.007 0.000 2.091 138 F HA -0.253 4.274 4.527 -0.001 0.000 0.299 138 F C 2.557 178.291 175.800 -0.110 0.000 1.103 138 F CA 1.924 59.858 58.000 -0.109 0.000 1.228 138 F CB -0.400 38.519 39.000 -0.136 0.000 0.984 138 F HN 0.022 8.322 8.300 -0.000 0.000 0.477 139 R N 0.431 120.804 120.500 -0.211 0.000 2.081 139 R HA -0.186 4.153 4.340 -0.001 0.000 0.235 139 R C 2.079 178.185 176.300 -0.325 0.000 1.131 139 R CA 1.912 57.804 56.100 -0.346 0.000 0.960 139 R CB -0.900 29.338 30.300 -0.103 0.000 0.856 139 R HN 0.499 8.769 8.270 -0.000 0.000 0.436 140 N N 0.220 118.815 118.700 -0.175 0.000 2.069 140 N HA -0.166 4.573 4.740 -0.001 0.000 0.191 140 N C 1.186 176.609 175.510 -0.144 0.000 1.031 140 N CA 1.409 54.388 53.050 -0.119 0.000 0.852 140 N CB -0.072 38.387 38.487 -0.046 0.000 1.018 140 N HN 0.147 8.527 8.380 -0.000 0.000 0.423 141 D N 0.249 120.564 120.400 -0.142 0.000 2.144 141 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 141 D C 1.980 178.136 176.300 -0.240 0.000 0.978 141 D CA 0.800 54.738 54.000 -0.104 0.000 0.833 141 D CB -0.048 40.800 40.800 0.080 0.000 0.961 141 D HN 0.227 8.597 8.370 -0.000 0.000 0.470 142 M N 0.536 119.846 119.600 -0.483 0.000 2.077 142 M HA -0.058 4.422 4.480 -0.001 0.000 0.261 142 M C 2.356 178.285 176.300 -0.618 0.000 1.070 142 M CA 0.910 55.826 55.300 -0.641 0.000 1.125 142 M CB -1.038 30.984 32.600 -0.964 0.000 1.339 142 M HN -0.015 8.275 8.290 -0.000 0.000 0.409 143 A N 0.624 123.123 122.820 -0.536 0.000 1.881 143 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 143 A C 2.360 179.891 177.584 -0.089 0.000 1.215 143 A CA 3.029 54.879 52.037 -0.311 0.000 0.648 143 A CB -1.297 17.594 19.000 -0.182 0.000 0.832 143 A HN 0.548 8.698 8.150 -0.000 0.000 0.455 144 A N -1.320 121.452 122.820 -0.080 0.000 2.019 144 A HA -0.122 4.198 4.320 -0.001 0.000 0.219 144 A C 2.071 179.677 177.584 0.036 0.000 1.164 144 A CA 2.139 54.171 52.037 -0.008 0.000 0.644 144 A CB -0.362 18.627 19.000 -0.019 0.000 0.805 144 A HN 0.545 8.695 8.150 -0.000 0.000 0.449 145 K N -1.749 118.667 120.400 0.027 0.000 2.167 145 K HA -0.038 4.281 4.320 -0.001 0.000 0.203 145 K C 1.640 178.381 176.600 0.235 0.000 1.052 145 K CA 0.802 57.150 56.287 0.101 0.000 0.956 145 K CB -0.302 32.246 32.500 0.080 0.000 0.735 145 K HN 0.457 8.707 8.250 -0.000 0.000 0.451 146 Y N 1.396 121.717 120.300 0.035 0.000 2.014 146 Y HA -0.324 4.225 4.550 -0.001 0.000 0.270 146 Y C 2.273 178.233 175.900 0.102 0.000 1.145 146 Y CA 1.738 59.891 58.100 0.087 0.000 1.106 146 Y CB -1.016 37.467 38.460 0.037 0.000 0.968 146 Y HN 0.015 8.295 8.280 -0.000 0.000 0.484 147 K N 0.341 120.875 120.400 0.224 0.000 2.077 147 K HA -0.277 4.042 4.320 -0.001 0.000 0.213 147 K C 1.879 178.513 176.600 0.057 0.000 1.051 147 K CA 2.383 58.735 56.287 0.107 0.000 0.929 147 K CB -0.301 32.247 32.500 0.079 0.000 0.715 147 K HN 0.372 8.622 8.250 -0.000 0.000 0.451 148 E N -0.349 119.886 120.200 0.058 0.000 2.204 148 E HA -0.110 4.240 4.350 -0.001 0.000 0.194 148 E C 1.404 178.002 176.600 -0.003 0.000 0.989 148 E CA 0.754 57.169 56.400 0.025 0.000 0.824 148 E CB 0.069 29.791 29.700 0.037 0.000 0.756 148 E HN 0.225 8.585 8.360 -0.000 0.000 0.477 149 L N -0.605 120.632 121.223 0.025 0.000 2.612 149 L HA 0.172 4.512 4.340 -0.001 0.000 0.230 149 L C 1.096 177.727 176.870 -0.399 0.000 1.140 149 L CA 0.574 55.387 54.840 -0.045 0.000 0.896 149 L CB 0.230 42.425 42.059 0.227 0.000 1.065 149 L HN 0.235 8.465 8.230 -0.000 0.000 0.447 150 G N -1.215 107.425 108.800 -0.266 0.000 2.168 150 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.257 150 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.257 150 G C 0.196 174.914 174.900 -0.304 0.000 0.997 150 G CA 0.129 45.053 45.100 -0.293 0.000 0.708 150 G HN 0.172 8.462 8.290 -0.000 0.000 0.520 151 F N 0.319 120.229 119.950 -0.066 0.000 2.375 151 F HA 0.479 5.006 4.527 -0.000 0.000 0.333 151 F C 1.241 176.991 175.800 -0.084 0.000 1.104 151 F CA -1.198 56.725 58.000 -0.128 0.000 1.149 151 F CB 0.973 39.824 39.000 -0.248 0.000 1.190 151 F HN 0.215 8.515 8.300 -0.000 0.000 0.533 152 Q N 2.532 122.415 119.800 0.140 0.000 2.528 152 Q HA -0.027 4.313 4.340 -0.001 0.000 0.295 152 Q C -0.183 175.867 176.000 0.084 0.000 1.163 152 Q CA 1.246 57.087 55.803 0.063 0.000 0.997 152 Q CB -1.032 27.702 28.738 -0.007 0.000 1.103 152 Q HN 0.980 9.250 8.270 -0.000 0.000 0.332 153 G N 0.000 108.841 108.800 0.069 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.134 45.100 0.056 0.000 0.502 153 G HN 0.000 8.290 8.290 -0.000 0.000 0.925