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 3mcj_1_C DATA FIRST_RESID 4 DATA SEQUENCE KKAVIGVVTI SDRASKGIYE DISGKAIIDY LKDVIITPFE VEYRVIPDER DATA SEQUENCE DLIEKTLIEL ADEKGCSLIL TTGGTGPAPR DVTPEATEAV CEKMLPGFGE DATA SEQUENCE LMRQVSLKQV PTAILSRQTA GIRGSCLIVN LPGKPQSIKV CLDAVMPAIP DATA SEQUENCE YCIDLIGGAY IDTDPNKVKA FRP 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 4 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 4 K C 0.000 176.641 176.600 0.069 0.000 0.988 4 K CA 0.000 56.319 56.287 0.053 0.000 0.838 4 K CB 0.000 32.524 32.500 0.040 0.000 1.064 5 K N 2.503 122.939 120.400 0.060 0.000 2.412 5 K HA 0.313 4.639 4.320 0.009 0.000 0.281 5 K C -0.870 175.780 176.600 0.084 0.000 1.027 5 K CA 0.483 56.812 56.287 0.070 0.000 0.989 5 K CB 1.182 33.714 32.500 0.053 0.000 0.935 5 K HN 0.287 8.537 8.250 -0.000 0.000 0.475 6 A N 4.455 127.341 122.820 0.111 0.000 2.395 6 A HA 0.411 4.736 4.320 0.009 0.000 0.286 6 A C -0.818 176.860 177.584 0.157 0.000 1.193 6 A CA -0.566 51.549 52.037 0.130 0.000 0.852 6 A CB 0.066 19.162 19.000 0.160 0.000 1.118 6 A HN 0.466 8.616 8.150 -0.000 0.000 0.524 7 V N 4.829 124.816 119.914 0.122 0.000 2.531 7 V HA 0.423 4.548 4.120 0.009 0.000 0.301 7 V C -0.320 175.843 176.094 0.115 0.000 1.034 7 V CA -0.232 62.145 62.300 0.128 0.000 0.865 7 V CB 1.551 33.425 31.823 0.085 0.000 0.995 7 V HN 0.750 8.940 8.190 -0.000 0.000 0.424 8 I N 3.573 124.236 120.570 0.154 0.000 2.406 8 I HA 0.630 4.805 4.170 0.009 0.000 0.290 8 I C 0.762 176.944 176.117 0.108 0.000 0.999 8 I CA -0.388 60.975 61.300 0.105 0.000 1.124 8 I CB 1.976 40.024 38.000 0.080 0.000 1.289 8 I HN 0.719 8.929 8.210 -0.000 0.000 0.441 9 G N 5.105 113.951 108.800 0.077 0.000 2.377 9 G HA2 0.573 4.539 3.960 0.009 0.000 0.299 9 G HA3 0.573 4.539 3.960 0.009 0.000 0.299 9 G C -0.841 174.114 174.900 0.090 0.000 1.150 9 G CA -0.302 44.850 45.100 0.087 0.000 0.847 9 G HN 0.354 8.644 8.290 -0.000 0.000 0.501 10 V N 2.486 122.481 119.914 0.136 0.000 2.380 10 V HA 0.302 4.427 4.120 0.009 0.000 0.286 10 V C -0.391 175.834 176.094 0.219 0.000 1.015 10 V CA -0.608 61.779 62.300 0.146 0.000 0.834 10 V CB 1.562 33.451 31.823 0.110 0.000 1.009 10 V HN 0.540 8.730 8.190 -0.000 0.000 0.428 11 V N 3.883 123.880 119.914 0.139 0.000 2.357 11 V HA 0.427 4.552 4.120 0.009 0.000 0.284 11 V C 0.372 176.533 176.094 0.112 0.000 1.018 11 V CA -0.259 62.110 62.300 0.115 0.000 0.841 11 V CB 1.892 33.750 31.823 0.058 0.000 0.991 11 V HN 0.848 9.038 8.190 -0.000 0.000 0.437 12 T N 6.696 121.328 114.554 0.130 0.000 2.744 12 T HA 0.587 4.942 4.350 0.009 0.000 0.291 12 T C -0.067 174.670 174.700 0.061 0.000 0.957 12 T CA 0.030 62.200 62.100 0.117 0.000 1.002 12 T CB 0.539 69.513 68.868 0.178 0.000 0.919 12 T HN 0.407 8.647 8.240 -0.000 0.000 0.468 13 I N 3.546 124.146 120.570 0.050 0.000 2.361 13 I HA 0.420 4.595 4.170 0.009 0.000 0.282 13 I C 0.234 176.368 176.117 0.028 0.000 1.075 13 I CA -0.131 61.186 61.300 0.028 0.000 1.205 13 I CB 0.751 38.763 38.000 0.019 0.000 1.406 13 I HN 0.493 8.703 8.210 -0.000 0.000 0.481 14 S N 3.141 118.858 115.700 0.028 0.000 2.543 14 S HA 0.322 4.797 4.470 0.009 0.000 0.271 14 S C -0.026 174.581 174.600 0.011 0.000 1.148 14 S CA -0.598 57.615 58.200 0.021 0.000 0.914 14 S CB 1.597 64.831 63.200 0.057 0.000 1.096 14 S HN 0.537 8.847 8.310 -0.000 0.000 0.471 15 D N 2.545 122.937 120.400 -0.013 0.000 2.103 15 D HA 0.080 4.725 4.640 0.009 0.000 0.199 15 D C 1.931 178.227 176.300 -0.008 0.000 0.978 15 D CA 1.225 55.217 54.000 -0.014 0.000 0.829 15 D CB 0.081 40.865 40.800 -0.026 0.000 0.981 15 D HN 0.536 8.906 8.370 -0.000 0.000 0.464 16 R N 0.667 121.142 120.500 -0.041 0.000 2.115 16 R HA -0.116 4.229 4.340 0.009 0.000 0.239 16 R C 2.222 178.585 176.300 0.105 0.000 1.133 16 R CA 1.726 57.806 56.100 -0.033 0.000 0.935 16 R CB -0.685 29.455 30.300 -0.267 0.000 0.853 16 R HN 0.135 8.405 8.270 -0.000 0.000 0.433 17 A N 0.473 123.399 122.820 0.176 0.000 1.930 17 A HA -0.164 4.161 4.320 0.009 0.000 0.217 17 A C 2.108 179.747 177.584 0.091 0.000 1.175 17 A CA 1.810 53.972 52.037 0.209 0.000 0.627 17 A CB -0.735 18.405 19.000 0.233 0.000 0.815 17 A HN 0.471 8.621 8.150 -0.000 0.000 0.443 18 S N -0.458 115.272 115.700 0.051 0.000 2.507 18 S HA -0.046 4.430 4.470 0.009 0.000 0.235 18 S C 1.447 176.056 174.600 0.014 0.000 0.988 18 S CA 1.259 59.468 58.200 0.015 0.000 0.944 18 S CB -0.208 62.993 63.200 0.002 0.000 0.762 18 S HN 0.621 8.931 8.310 -0.000 0.000 0.526 19 K N 0.453 120.870 120.400 0.029 0.000 2.367 19 K HA 0.287 4.612 4.320 0.009 0.000 0.194 19 K C 1.194 177.813 176.600 0.032 0.000 1.027 19 K CA 0.370 56.671 56.287 0.024 0.000 1.075 19 K CB 0.071 32.584 32.500 0.022 0.000 0.845 19 K HN 0.489 8.739 8.250 -0.000 0.000 0.529 20 G N 2.604 111.431 108.800 0.046 0.000 2.143 20 G HA2 -0.235 3.731 3.960 0.009 0.000 0.248 20 G HA3 -0.235 3.731 3.960 0.009 0.000 0.248 20 G C 0.457 175.392 174.900 0.058 0.000 0.991 20 G CA 0.468 45.594 45.100 0.044 0.000 0.689 20 G HN 0.469 8.759 8.290 -0.000 0.000 0.522 21 I N -3.486 117.136 120.570 0.087 0.000 3.762 21 I HA 0.737 4.913 4.170 0.009 0.000 0.333 21 I C -0.194 176.039 176.117 0.192 0.000 1.566 21 I CA -1.091 60.269 61.300 0.099 0.000 1.129 21 I CB 0.369 38.413 38.000 0.073 0.000 1.218 21 I HN 0.115 8.325 8.210 -0.000 0.000 0.456 22 Y N 2.371 122.680 120.300 0.014 0.000 2.314 22 Y HA 0.254 4.809 4.550 0.008 0.000 0.317 22 Y C -0.908 175.008 175.900 0.027 0.000 1.234 22 Y CA -1.216 56.895 58.100 0.018 0.000 1.111 22 Y CB 1.222 39.693 38.460 0.017 0.000 1.283 22 Y HN 0.466 8.746 8.280 -0.000 0.000 0.418 23 E N 2.883 122.828 120.200 -0.425 0.000 2.360 23 E HA 0.183 4.538 4.350 0.009 0.000 0.269 23 E C -0.825 175.504 176.600 -0.452 0.000 1.022 23 E CA -0.489 55.721 56.400 -0.315 0.000 0.887 23 E CB 1.027 30.586 29.700 -0.236 0.000 0.990 23 E HN 0.506 8.866 8.360 -0.000 0.000 0.426 24 D N 3.881 124.206 120.400 -0.126 0.000 2.470 24 D HA 0.007 4.652 4.640 0.009 0.000 0.226 24 D C 0.319 176.608 176.300 -0.018 0.000 1.196 24 D CA -0.392 53.606 54.000 -0.003 0.000 0.979 24 D CB 0.183 41.082 40.800 0.166 0.000 1.059 24 D HN 0.619 8.989 8.370 -0.000 0.000 0.515 25 I N 2.193 122.715 120.570 -0.080 0.000 2.493 25 I HA -0.175 4.000 4.170 0.009 0.000 0.254 25 I C 1.702 177.825 176.117 0.011 0.000 1.160 25 I CA 1.117 62.392 61.300 -0.041 0.000 1.445 25 I CB 0.116 38.087 38.000 -0.048 0.000 1.086 25 I HN 0.235 8.445 8.210 -0.000 0.000 0.433 26 S N 0.516 116.247 115.700 0.052 0.000 2.335 26 S HA -0.039 4.437 4.470 0.009 0.000 0.217 26 S C 2.056 176.678 174.600 0.037 0.000 1.032 26 S CA 1.166 59.399 58.200 0.055 0.000 0.985 26 S CB -1.193 62.059 63.200 0.086 0.000 0.896 26 S HN 0.635 8.945 8.310 -0.000 0.000 0.445 27 G N 1.724 110.564 108.800 0.067 0.000 2.440 27 G HA2 -0.277 3.688 3.960 0.009 0.000 0.218 27 G HA3 -0.277 3.688 3.960 0.009 0.000 0.218 27 G C 1.323 176.144 174.900 -0.133 0.000 1.154 27 G CA 1.273 46.384 45.100 0.018 0.000 0.767 27 G HN 0.497 8.787 8.290 -0.000 0.000 0.552 28 K N 0.594 120.930 120.400 -0.106 0.000 2.063 28 K HA 0.034 4.359 4.320 0.009 0.000 0.208 28 K C 2.755 179.321 176.600 -0.057 0.000 1.048 28 K CA 1.368 57.584 56.287 -0.119 0.000 0.928 28 K CB -0.343 32.118 32.500 -0.064 0.000 0.713 28 K HN 0.209 8.459 8.250 -0.000 0.000 0.442 29 A N 1.220 124.029 122.820 -0.019 0.000 1.902 29 A HA -0.132 4.193 4.320 0.009 0.000 0.217 29 A C 2.076 179.686 177.584 0.043 0.000 1.181 29 A CA 1.529 53.577 52.037 0.018 0.000 0.623 29 A CB -0.563 18.449 19.000 0.020 0.000 0.818 29 A HN 0.362 8.512 8.150 -0.000 0.000 0.443 30 I N -0.452 120.123 120.570 0.009 0.000 2.179 30 I HA -0.256 3.920 4.170 0.009 0.000 0.242 30 I C 2.319 178.472 176.117 0.059 0.000 1.088 30 I CA 1.400 62.713 61.300 0.022 0.000 1.357 30 I CB -0.379 37.614 38.000 -0.011 0.000 1.051 30 I HN 0.294 8.504 8.210 -0.000 0.000 0.409 31 I N 0.710 121.271 120.570 -0.015 0.000 2.226 31 I HA -0.303 3.873 4.170 0.009 0.000 0.245 31 I C 2.071 178.224 176.117 0.059 0.000 1.100 31 I CA 1.368 62.668 61.300 -0.000 0.000 1.374 31 I CB -0.485 37.438 38.000 -0.128 0.000 1.057 31 I HN 0.239 8.449 8.210 -0.000 0.000 0.413 32 D N 0.045 120.470 120.400 0.042 0.000 2.117 32 D HA -0.233 4.412 4.640 0.009 0.000 0.197 32 D C 1.916 178.259 176.300 0.072 0.000 0.987 32 D CA 1.321 55.350 54.000 0.048 0.000 0.829 32 D CB -0.419 40.401 40.800 0.033 0.000 0.961 32 D HN 0.361 8.731 8.370 -0.000 0.000 0.460 33 Y N 1.425 121.722 120.300 -0.006 0.000 2.097 33 Y HA -0.202 4.353 4.550 0.008 0.000 0.282 33 Y C 2.235 178.127 175.900 -0.014 0.000 1.152 33 Y CA 1.454 59.548 58.100 -0.010 0.000 1.136 33 Y CB -0.355 38.095 38.460 -0.018 0.000 0.975 33 Y HN -0.090 8.190 8.280 -0.000 0.000 0.498 34 L N 0.177 121.500 121.223 0.167 0.000 2.012 34 L HA -0.278 4.068 4.340 0.009 0.000 0.210 34 L C 2.425 179.315 176.870 0.034 0.000 1.073 34 L CA 1.892 56.744 54.840 0.021 0.000 0.748 34 L CB -0.616 41.451 42.059 0.014 0.000 0.891 34 L HN 0.178 8.408 8.230 -0.000 0.000 0.431 35 K N -0.313 120.200 120.400 0.189 0.000 2.147 35 K HA -0.217 4.109 4.320 0.009 0.000 0.205 35 K C 1.700 178.342 176.600 0.069 0.000 1.049 35 K CA 1.682 58.107 56.287 0.230 0.000 0.936 35 K CB -0.212 32.370 32.500 0.135 0.000 0.722 35 K HN 0.270 8.520 8.250 -0.000 0.000 0.446 36 D N 0.521 120.895 120.400 -0.044 0.000 2.123 36 D HA -0.129 4.517 4.640 0.009 0.000 0.200 36 D C 1.782 177.987 176.300 -0.159 0.000 0.976 36 D CA 1.187 55.120 54.000 -0.111 0.000 0.831 36 D CB 0.328 41.027 40.800 -0.168 0.000 0.974 36 D HN 0.067 8.437 8.370 -0.000 0.000 0.469 37 V N -1.198 118.557 119.914 -0.265 0.000 3.125 37 V HA 0.290 4.416 4.120 0.009 0.000 0.249 37 V C 1.125 177.133 176.094 -0.142 0.000 1.113 37 V CA -0.100 62.054 62.300 -0.245 0.000 1.106 37 V CB -0.411 31.172 31.823 -0.401 0.000 0.768 37 V HN 0.020 8.210 8.190 -0.000 0.000 0.468 38 I N 1.945 122.438 120.570 -0.130 0.000 2.529 38 I HA 0.225 4.400 4.170 0.009 0.000 0.284 38 I C 1.179 177.314 176.117 0.030 0.000 1.082 38 I CA 0.143 61.381 61.300 -0.103 0.000 1.406 38 I CB 1.399 39.210 38.000 -0.314 0.000 1.405 38 I HN 0.342 8.552 8.210 -0.000 0.000 0.548 39 I N 1.245 121.827 120.570 0.021 0.000 4.082 39 I HA 0.184 4.359 4.170 0.009 0.000 0.337 39 I C 0.563 176.733 176.117 0.088 0.000 1.352 39 I CA -0.213 61.120 61.300 0.055 0.000 1.097 39 I CB 0.151 38.167 38.000 0.028 0.000 1.048 39 I HN 0.531 8.741 8.210 -0.000 0.000 0.393 40 T N 0.175 114.791 114.554 0.103 0.000 2.943 40 T HA 0.532 4.888 4.350 0.009 0.000 0.284 40 T C -2.584 172.253 174.700 0.229 0.000 1.015 40 T CA -1.932 60.249 62.100 0.136 0.000 1.042 40 T CB 1.283 70.204 68.868 0.088 0.000 1.055 40 T HN -0.010 8.230 8.240 -0.000 0.000 0.500 41 P HA 0.287 4.707 4.420 -0.000 0.000 0.267 41 P C -1.007 176.434 177.300 0.236 0.000 1.209 41 P CA -0.137 63.049 63.100 0.144 0.000 0.763 41 P CB -0.211 31.539 31.700 0.083 0.000 0.816 42 F N 0.115 120.075 119.950 0.016 0.000 2.693 42 F HA 0.695 5.228 4.527 0.011 0.000 0.309 42 F C -1.213 174.596 175.800 0.015 0.000 1.129 42 F CA -1.094 56.916 58.000 0.016 0.000 0.948 42 F CB 1.508 40.513 39.000 0.009 0.000 1.315 42 F HN 0.049 8.349 8.300 -0.000 0.000 0.447 43 E N 1.280 121.496 120.200 0.027 0.000 2.336 43 E HA 0.637 4.993 4.350 0.009 0.000 0.267 43 E C -1.397 175.283 176.600 0.134 0.000 0.906 43 E CA -0.937 55.421 56.400 -0.070 0.000 0.781 43 E CB 2.922 32.609 29.700 -0.021 0.000 1.261 43 E HN 0.562 8.922 8.360 -0.000 0.000 0.436 44 V N 1.753 121.716 119.914 0.082 0.000 2.513 44 V HA 0.261 4.386 4.120 0.009 0.000 0.299 44 V C -0.172 175.995 176.094 0.122 0.000 1.035 44 V CA -0.697 61.694 62.300 0.152 0.000 0.889 44 V CB 1.782 33.691 31.823 0.144 0.000 0.988 44 V HN 0.441 8.631 8.190 -0.000 0.000 0.440 45 E N 3.621 123.903 120.200 0.136 0.000 2.121 45 E HA 0.251 4.606 4.350 0.009 0.000 0.255 45 E C -1.391 175.323 176.600 0.189 0.000 0.906 45 E CA -0.501 55.976 56.400 0.128 0.000 0.745 45 E CB 1.349 31.103 29.700 0.090 0.000 1.155 45 E HN 0.569 8.929 8.360 -0.000 0.000 0.424 46 Y N 3.809 124.131 120.300 0.037 0.000 2.313 46 Y HA 0.358 4.913 4.550 0.008 0.000 0.332 46 Y C -0.510 175.406 175.900 0.026 0.000 1.071 46 Y CA -0.737 57.383 58.100 0.034 0.000 1.169 46 Y CB 0.646 39.127 38.460 0.035 0.000 1.192 46 Y HN 0.195 8.475 8.280 -0.000 0.000 0.487 47 R N 4.998 125.450 120.500 -0.081 0.000 2.564 47 R HA 0.550 4.896 4.340 0.009 0.000 0.284 47 R C -1.874 174.266 176.300 -0.266 0.000 1.031 47 R CA -1.011 54.957 56.100 -0.221 0.000 0.904 47 R CB 1.828 32.094 30.300 -0.057 0.000 1.199 47 R HN 0.479 8.749 8.270 -0.000 0.000 0.443 48 V N 4.974 124.706 119.914 -0.304 0.000 2.378 48 V HA 0.554 4.680 4.120 0.009 0.000 0.288 48 V C 0.265 176.304 176.094 -0.091 0.000 1.016 48 V CA -0.692 61.502 62.300 -0.175 0.000 0.840 48 V CB 1.446 33.147 31.823 -0.203 0.000 0.994 48 V HN 0.686 8.876 8.190 -0.000 0.000 0.431 49 I N 2.923 123.469 120.570 -0.041 0.000 3.042 49 I HA 0.803 4.979 4.170 0.009 0.000 0.310 49 I C -2.952 173.159 176.117 -0.010 0.000 1.117 49 I CA -2.985 58.299 61.300 -0.026 0.000 1.003 49 I CB 2.621 40.608 38.000 -0.022 0.000 1.228 49 I HN 0.293 8.503 8.210 -0.000 0.000 0.443 50 P HA 0.098 4.518 4.420 -0.000 0.000 0.274 50 P C -1.033 176.264 177.300 -0.005 0.000 1.237 50 P CA -0.129 62.967 63.100 -0.006 0.000 0.793 50 P CB 0.409 32.104 31.700 -0.008 0.000 0.977 51 D N 1.304 121.701 120.400 -0.005 0.000 2.801 51 D HA -0.015 4.631 4.640 0.009 0.000 0.232 51 D C -0.642 175.655 176.300 -0.006 0.000 1.128 51 D CA 0.122 54.119 54.000 -0.005 0.000 1.003 51 D CB -0.468 40.328 40.800 -0.006 0.000 1.110 51 D HN 0.357 8.727 8.370 -0.000 0.000 0.477 52 E N 0.904 121.101 120.200 -0.006 0.000 2.113 52 E HA 0.136 4.492 4.350 0.009 0.000 0.273 52 E C 0.883 177.479 176.600 -0.006 0.000 0.924 52 E CA -0.845 55.551 56.400 -0.006 0.000 0.764 52 E CB 1.949 31.645 29.700 -0.007 0.000 1.104 52 E HN 0.013 8.373 8.360 -0.000 0.000 0.406 53 R N 3.378 123.875 120.500 -0.006 0.000 2.159 53 R HA -0.278 4.068 4.340 0.009 0.000 0.249 53 R C 1.570 177.867 176.300 -0.006 0.000 1.136 53 R CA 2.766 58.863 56.100 -0.005 0.000 0.951 53 R CB -0.356 29.941 30.300 -0.005 0.000 0.876 53 R HN 0.737 9.007 8.270 -0.000 0.000 0.440 54 D N -0.442 119.954 120.400 -0.006 0.000 2.144 54 D HA -0.178 4.468 4.640 0.009 0.000 0.200 54 D C 1.910 178.206 176.300 -0.006 0.000 0.978 54 D CA 1.165 55.162 54.000 -0.006 0.000 0.833 54 D CB -0.478 40.319 40.800 -0.005 0.000 0.961 54 D HN 0.364 8.734 8.370 -0.000 0.000 0.470 55 L N 0.700 121.919 121.223 -0.006 0.000 2.156 55 L HA 0.055 4.401 4.340 0.009 0.000 0.208 55 L C 2.337 179.204 176.870 -0.006 0.000 1.095 55 L CA 0.991 55.827 54.840 -0.007 0.000 0.770 55 L CB -0.476 41.578 42.059 -0.008 0.000 0.914 55 L HN -0.003 8.227 8.230 -0.000 0.000 0.439 56 I N -0.747 119.820 120.570 -0.005 0.000 2.202 56 I HA -0.262 3.913 4.170 0.009 0.000 0.242 56 I C 2.341 178.456 176.117 -0.004 0.000 1.091 56 I CA 1.281 62.578 61.300 -0.004 0.000 1.368 56 I CB -0.327 37.672 38.000 -0.003 0.000 1.058 56 I HN 0.286 8.496 8.210 -0.000 0.000 0.410 57 E N 0.915 121.112 120.200 -0.006 0.000 2.077 57 E HA -0.245 4.110 4.350 0.009 0.000 0.193 57 E C 2.162 178.759 176.600 -0.006 0.000 0.989 57 E CA 1.255 57.651 56.400 -0.007 0.000 0.800 57 E CB 0.000 29.696 29.700 -0.007 0.000 0.746 57 E HN 0.382 8.742 8.360 -0.000 0.000 0.452 58 K N -0.129 120.268 120.400 -0.005 0.000 2.148 58 K HA -0.052 4.273 4.320 0.009 0.000 0.204 58 K C 2.175 178.773 176.600 -0.003 0.000 1.050 58 K CA 1.344 57.629 56.287 -0.005 0.000 0.942 58 K CB 0.036 32.533 32.500 -0.005 0.000 0.724 58 K HN 0.004 8.254 8.250 -0.000 0.000 0.446 59 T N 1.462 116.014 114.554 -0.003 0.000 2.737 59 T HA -0.047 4.308 4.350 0.009 0.000 0.265 59 T C 1.721 176.422 174.700 0.002 0.000 1.038 59 T CA 0.928 63.028 62.100 -0.001 0.000 1.144 59 T CB -0.139 68.728 68.868 -0.002 0.000 0.866 59 T HN 0.083 8.323 8.240 -0.000 0.000 0.434 60 L N 0.337 121.561 121.223 0.000 0.000 2.046 60 L HA -0.049 4.297 4.340 0.009 0.000 0.208 60 L C 2.444 179.313 176.870 -0.002 0.000 1.077 60 L CA 1.255 56.095 54.840 -0.001 0.000 0.747 60 L CB -0.597 41.458 42.059 -0.007 0.000 0.896 60 L HN 0.272 8.502 8.230 -0.000 0.000 0.432 61 I N -0.578 119.990 120.570 -0.003 0.000 2.315 61 I HA -0.247 3.928 4.170 0.009 0.000 0.248 61 I C 2.686 178.804 176.117 0.000 0.000 1.117 61 I CA 1.074 62.372 61.300 -0.003 0.000 1.404 61 I CB -0.254 37.743 38.000 -0.004 0.000 1.071 61 I HN 0.346 8.556 8.210 -0.000 0.000 0.419 62 E N 1.463 121.664 120.200 0.002 0.000 2.031 62 E HA -0.217 4.138 4.350 0.009 0.000 0.193 62 E C 2.407 179.012 176.600 0.009 0.000 0.994 62 E CA 1.296 57.698 56.400 0.004 0.000 0.800 62 E CB -0.015 29.687 29.700 0.003 0.000 0.752 62 E HN 0.441 8.801 8.360 -0.000 0.000 0.447 63 L N 0.349 121.579 121.223 0.012 0.000 2.012 63 L HA -0.208 4.138 4.340 0.009 0.000 0.210 63 L C 2.725 179.604 176.870 0.016 0.000 1.073 63 L CA 1.368 56.220 54.840 0.019 0.000 0.748 63 L CB -0.511 41.562 42.059 0.024 0.000 0.891 63 L HN 0.203 8.433 8.230 -0.000 0.000 0.431 64 A N -0.318 122.507 122.820 0.009 0.000 1.872 64 A HA -0.177 4.149 4.320 0.009 0.000 0.214 64 A C 1.861 179.448 177.584 0.006 0.000 1.187 64 A CA 1.851 53.891 52.037 0.005 0.000 0.614 64 A CB -0.411 18.587 19.000 -0.004 0.000 0.826 64 A HN 0.343 8.493 8.150 -0.000 0.000 0.442 65 D N -0.527 119.876 120.400 0.004 0.000 2.149 65 D HA -0.026 4.619 4.640 0.009 0.000 0.206 65 D C 1.995 178.299 176.300 0.007 0.000 0.967 65 D CA 1.381 55.384 54.000 0.004 0.000 0.848 65 D CB -0.215 40.585 40.800 0.001 0.000 0.998 65 D HN 0.630 9.000 8.370 -0.000 0.000 0.474 66 E N -0.076 120.129 120.200 0.008 0.000 2.166 66 E HA 0.037 4.393 4.350 0.009 0.000 0.192 66 E C 1.457 178.066 176.600 0.014 0.000 0.967 66 E CA 0.419 56.824 56.400 0.009 0.000 0.840 66 E CB 0.306 30.010 29.700 0.008 0.000 0.795 66 E HN -0.014 8.346 8.360 -0.000 0.000 0.470 67 K N 0.083 120.494 120.400 0.017 0.000 2.426 67 K HA 0.080 4.405 4.320 0.009 0.000 0.193 67 K C 0.978 177.594 176.600 0.027 0.000 1.028 67 K CA 0.614 56.916 56.287 0.024 0.000 1.047 67 K CB 0.500 33.017 32.500 0.029 0.000 0.821 67 K HN 0.260 8.510 8.250 -0.000 0.000 0.513 68 G N 2.001 110.814 108.800 0.023 0.000 2.249 68 G HA2 -0.300 3.665 3.960 0.009 0.000 0.273 68 G HA3 -0.300 3.665 3.960 0.009 0.000 0.273 68 G C 0.338 175.257 174.900 0.030 0.000 1.036 68 G CA 0.265 45.380 45.100 0.024 0.000 0.824 68 G HN 0.301 8.591 8.290 -0.000 0.000 0.504 69 C N 0.100 119.418 119.300 0.030 0.000 2.662 69 C HA 0.478 4.943 4.460 0.009 0.000 0.420 69 C C 1.989 176.992 174.990 0.022 0.000 1.314 69 C CA 0.445 59.484 59.018 0.035 0.000 1.963 69 C CB 1.214 28.974 27.740 0.034 0.000 2.686 69 C HN 0.550 8.780 8.230 -0.000 0.000 0.609 70 S N 0.662 116.376 115.700 0.024 0.000 2.511 70 S HA 0.222 4.697 4.470 0.009 0.000 0.214 70 S C -0.079 174.518 174.600 -0.004 0.000 0.997 70 S CA 0.057 58.263 58.200 0.011 0.000 0.908 70 S CB -0.059 63.152 63.200 0.019 0.000 0.803 70 S HN 0.644 8.954 8.310 -0.000 0.000 0.504 71 L N 0.981 122.204 121.223 -0.000 0.000 2.472 71 L HA 0.617 4.963 4.340 0.009 0.000 0.260 71 L C -2.049 174.820 176.870 -0.001 0.000 0.963 71 L CA -0.445 54.387 54.840 -0.013 0.000 0.829 71 L CB 1.596 43.645 42.059 -0.018 0.000 1.348 71 L HN -0.002 8.228 8.230 -0.000 0.000 0.408 72 I N 5.551 126.113 120.570 -0.013 0.000 2.512 72 I HA 0.423 4.598 4.170 0.009 0.000 0.287 72 I C -1.202 174.911 176.117 -0.007 0.000 1.069 72 I CA -0.513 60.788 61.300 0.001 0.000 1.056 72 I CB 1.982 39.981 38.000 -0.001 0.000 1.229 72 I HN 0.430 8.640 8.210 -0.000 0.000 0.429 73 L N 5.822 127.051 121.223 0.011 0.000 2.305 73 L HA 0.548 4.894 4.340 0.009 0.000 0.284 73 L C 0.263 177.146 176.870 0.022 0.000 1.013 73 L CA -0.511 54.332 54.840 0.006 0.000 0.819 73 L CB 1.913 43.974 42.059 0.003 0.000 1.227 73 L HN 0.612 8.842 8.230 -0.000 0.000 0.417 74 T N -1.121 113.441 114.554 0.014 0.000 2.945 74 T HA 0.603 4.958 4.350 0.009 0.000 0.286 74 T C -0.215 174.500 174.700 0.026 0.000 1.025 74 T CA -0.712 61.403 62.100 0.026 0.000 1.039 74 T CB 2.169 71.046 68.868 0.014 0.000 1.068 74 T HN 0.508 8.748 8.240 -0.000 0.000 0.497 75 T N 0.097 114.675 114.554 0.040 0.000 2.991 75 T HA 0.648 5.004 4.350 0.009 0.000 0.303 75 T C -0.161 174.564 174.700 0.042 0.000 1.015 75 T CA 0.708 62.831 62.100 0.039 0.000 1.007 75 T CB 0.253 69.151 68.868 0.049 0.000 1.034 75 T HN 2.022 10.262 8.240 -0.000 0.000 0.446 76 G N 2.053 110.871 108.800 0.030 0.000 2.617 76 G HA2 0.422 4.388 3.960 0.009 0.000 0.686 76 G HA3 0.422 4.388 3.960 0.009 0.000 0.686 76 G C 0.554 175.462 174.900 0.014 0.000 1.214 76 G CA 0.338 45.453 45.100 0.025 0.000 0.796 76 G HN 2.162 10.452 8.290 -0.000 0.000 0.654 77 G N -0.685 108.119 108.800 0.007 0.000 2.272 77 G HA2 0.189 4.154 3.960 0.009 0.000 0.280 77 G HA3 0.189 4.154 3.960 0.009 0.000 0.280 77 G C 0.837 175.738 174.900 0.002 0.000 1.067 77 G CA 1.529 46.630 45.100 0.002 0.000 0.902 77 G HN 2.634 10.924 8.290 -0.000 0.000 0.500 78 T N -3.042 111.514 114.554 0.003 0.000 3.288 78 T HA 0.617 4.973 4.350 0.009 0.000 0.293 78 T C 1.116 175.817 174.700 0.002 0.000 1.008 78 T CA 0.772 62.873 62.100 0.003 0.000 0.929 78 T CB 1.106 69.978 68.868 0.006 0.000 1.152 78 T HN 1.282 9.522 8.240 -0.000 0.000 0.517 79 G N 2.118 110.918 108.800 0.000 0.000 2.583 79 G HA2 0.589 4.555 3.960 0.009 0.000 0.280 79 G HA3 0.589 4.555 3.960 0.009 0.000 0.280 79 G C -1.536 173.363 174.900 -0.002 0.000 1.376 79 G CA -1.519 43.581 45.100 -0.001 0.000 1.043 79 G HN 0.070 8.360 8.290 -0.000 0.000 0.538 80 P HA 0.138 4.558 4.420 -0.000 0.000 0.231 80 P C 0.810 178.107 177.300 -0.004 0.000 1.168 80 P CA 0.564 63.662 63.100 -0.003 0.000 0.779 80 P CB 0.169 31.868 31.700 -0.002 0.000 0.844 81 A N 2.755 125.572 122.820 -0.005 0.000 2.498 81 A HA 0.182 4.507 4.320 0.009 0.000 0.239 81 A C -0.719 176.861 177.584 -0.006 0.000 1.068 81 A CA -0.857 51.176 52.037 -0.007 0.000 0.766 81 A CB -0.540 18.455 19.000 -0.009 0.000 1.003 81 A HN 0.090 8.240 8.150 -0.000 0.000 0.497 82 P HA -0.171 4.249 4.420 -0.000 0.000 0.219 82 P C 0.974 178.270 177.300 -0.006 0.000 1.146 82 P CA 1.234 64.330 63.100 -0.006 0.000 0.808 82 P CB 0.123 31.820 31.700 -0.006 0.000 0.779 83 R N -0.594 119.901 120.500 -0.008 0.000 2.275 83 R HA 0.038 4.384 4.340 0.009 0.000 0.199 83 R C 0.040 176.335 176.300 -0.007 0.000 0.989 83 R CA 0.207 56.302 56.100 -0.008 0.000 1.016 83 R CB -0.233 30.060 30.300 -0.011 0.000 0.918 83 R HN 0.142 8.412 8.270 -0.000 0.000 0.473 84 D N 1.052 121.448 120.400 -0.007 0.000 2.455 84 D HA -0.002 4.644 4.640 0.009 0.000 0.234 84 D C 0.487 176.785 176.300 -0.004 0.000 1.224 84 D CA 0.239 54.236 54.000 -0.005 0.000 0.999 84 D CB 1.101 41.899 40.800 -0.004 0.000 1.072 84 D HN 0.006 8.376 8.370 -0.000 0.000 0.514 85 V N -0.096 119.816 119.914 -0.004 0.000 3.006 85 V HA 0.141 4.266 4.120 0.009 0.000 0.357 85 V C 1.452 177.544 176.094 -0.004 0.000 1.377 85 V CA -0.333 61.964 62.300 -0.004 0.000 1.198 85 V CB 0.317 32.138 31.823 -0.005 0.000 1.216 85 V HN 0.140 8.330 8.190 -0.000 0.000 0.520 86 T N 1.994 116.546 114.554 -0.002 0.000 2.746 86 T HA -0.026 4.329 4.350 0.009 0.000 0.267 86 T C -0.260 174.437 174.700 -0.005 0.000 1.039 86 T CA 2.472 64.570 62.100 -0.002 0.000 1.142 86 T CB -0.846 68.023 68.868 0.001 0.000 0.866 86 T HN 0.515 8.755 8.240 -0.000 0.000 0.444 87 P HA -0.019 4.401 4.420 -0.000 0.000 0.216 87 P C 1.332 178.627 177.300 -0.008 0.000 1.153 87 P CA 1.042 64.138 63.100 -0.006 0.000 0.848 87 P CB 0.012 31.710 31.700 -0.003 0.000 0.787 88 E N -0.257 119.939 120.200 -0.006 0.000 2.058 88 E HA -0.176 4.180 4.350 0.009 0.000 0.194 88 E C 2.139 178.734 176.600 -0.009 0.000 0.997 88 E CA 1.722 58.118 56.400 -0.007 0.000 0.801 88 E CB -1.140 28.557 29.700 -0.005 0.000 0.746 88 E HN 0.118 8.478 8.360 -0.000 0.000 0.450 89 A N 0.047 122.862 122.820 -0.008 0.000 1.933 89 A HA -0.183 4.143 4.320 0.009 0.000 0.218 89 A C 2.327 179.904 177.584 -0.013 0.000 1.175 89 A CA 1.965 53.997 52.037 -0.009 0.000 0.628 89 A CB -0.856 18.140 19.000 -0.008 0.000 0.814 89 A HN 0.265 8.415 8.150 -0.000 0.000 0.444 90 T N -0.016 114.528 114.554 -0.016 0.000 2.737 90 T HA -0.103 4.252 4.350 0.009 0.000 0.265 90 T C 1.789 176.474 174.700 -0.025 0.000 1.038 90 T CA 1.355 63.441 62.100 -0.024 0.000 1.144 90 T CB -0.228 68.622 68.868 -0.029 0.000 0.866 90 T HN 0.504 8.744 8.240 -0.000 0.000 0.434 91 E N 1.491 121.679 120.200 -0.020 0.000 2.118 91 E HA -0.085 4.270 4.350 0.009 0.000 0.195 91 E C 2.503 179.093 176.600 -0.016 0.000 0.992 91 E CA 1.151 57.540 56.400 -0.018 0.000 0.804 91 E CB -0.371 29.321 29.700 -0.013 0.000 0.741 91 E HN 0.511 8.871 8.360 -0.000 0.000 0.458 92 A N 1.117 123.929 122.820 -0.014 0.000 2.121 92 A HA -0.092 4.233 4.320 0.009 0.000 0.218 92 A C 2.295 179.871 177.584 -0.013 0.000 1.154 92 A CA 1.483 53.513 52.037 -0.012 0.000 0.679 92 A CB -0.250 18.744 19.000 -0.010 0.000 0.795 92 A HN 0.207 8.357 8.150 -0.000 0.000 0.458 93 V N -5.162 114.742 119.914 -0.016 0.000 3.605 93 V HA 0.252 4.377 4.120 0.009 0.000 0.284 93 V C 0.570 176.651 176.094 -0.021 0.000 1.386 93 V CA -0.448 61.842 62.300 -0.017 0.000 1.053 93 V CB -1.065 30.748 31.823 -0.017 0.000 0.857 93 V HN 0.341 8.531 8.190 -0.000 0.000 0.436 94 C N 2.612 121.896 119.300 -0.026 0.000 2.365 94 C HA 0.490 4.955 4.460 0.009 0.000 0.351 94 C C 1.804 176.779 174.990 -0.025 0.000 1.240 94 C CA 0.200 59.199 59.018 -0.031 0.000 2.062 94 C CB 1.243 28.957 27.740 -0.043 0.000 2.387 94 C HN 0.750 8.980 8.230 -0.000 0.000 0.537 95 E N 0.963 121.148 120.200 -0.024 0.000 2.447 95 E HA 0.097 4.452 4.350 0.009 0.000 0.195 95 E C 0.149 176.739 176.600 -0.018 0.000 1.028 95 E CA 0.391 56.780 56.400 -0.018 0.000 0.876 95 E CB 0.593 30.283 29.700 -0.016 0.000 0.885 95 E HN 0.624 8.984 8.360 -0.000 0.000 0.500 96 K N 0.766 121.152 120.400 -0.024 0.000 2.565 96 K HA 0.260 4.585 4.320 0.009 0.000 0.251 96 K C -1.252 175.330 176.600 -0.030 0.000 0.956 96 K CA -0.605 55.669 56.287 -0.021 0.000 0.809 96 K CB 1.575 34.064 32.500 -0.020 0.000 1.267 96 K HN -0.079 8.171 8.250 -0.000 0.000 0.438 97 M N 3.751 123.339 119.600 -0.021 0.000 2.444 97 M HA 0.441 4.927 4.480 0.009 0.000 0.319 97 M C -0.374 175.922 176.300 -0.006 0.000 1.183 97 M CA -0.745 54.539 55.300 -0.026 0.000 1.032 97 M CB 0.833 33.424 32.600 -0.015 0.000 1.569 97 M HN 0.491 8.781 8.290 -0.000 0.000 0.468 98 L N 3.795 125.015 121.223 -0.005 0.000 2.384 98 L HA 0.284 4.629 4.340 0.009 0.000 0.261 98 L C -1.409 175.545 176.870 0.139 0.000 1.024 98 L CA -1.316 53.572 54.840 0.080 0.000 0.899 98 L CB 1.093 43.210 42.059 0.096 0.000 1.243 98 L HN 0.453 8.683 8.230 -0.000 0.000 0.449 99 P HA -0.163 4.257 4.420 -0.000 0.000 0.218 99 P C 1.494 178.858 177.300 0.106 0.000 1.148 99 P CA 1.253 64.404 63.100 0.086 0.000 0.822 99 P CB 0.363 32.094 31.700 0.052 0.000 0.784 100 G N -0.920 107.953 108.800 0.121 0.000 2.462 100 G HA2 -0.244 3.721 3.960 0.009 0.000 0.220 100 G HA3 -0.244 3.721 3.960 0.009 0.000 0.220 100 G C 1.295 176.219 174.900 0.038 0.000 1.121 100 G CA 0.263 45.399 45.100 0.060 0.000 0.758 100 G HN 0.142 8.432 8.290 -0.000 0.000 0.559 101 F N 1.449 121.396 119.950 -0.006 0.000 2.084 101 F HA 0.073 4.598 4.527 -0.003 0.000 0.296 101 F C 2.914 178.707 175.800 -0.013 0.000 1.111 101 F CA 1.359 59.353 58.000 -0.010 0.000 1.224 101 F CB -0.734 38.260 39.000 -0.009 0.000 0.991 101 F HN 0.166 8.466 8.300 -0.000 0.000 0.471 102 G N -0.706 108.206 108.800 0.188 0.000 2.422 102 G HA2 -0.225 3.741 3.960 0.009 0.000 0.218 102 G HA3 -0.225 3.741 3.960 0.009 0.000 0.218 102 G C 1.527 176.455 174.900 0.046 0.000 1.146 102 G CA 0.910 46.066 45.100 0.094 0.000 0.769 102 G HN 0.350 8.640 8.290 -0.000 0.000 0.547 103 E N -0.430 119.792 120.200 0.037 0.000 2.038 103 E HA -0.131 4.224 4.350 0.009 0.000 0.195 103 E C 2.366 178.957 176.600 -0.014 0.000 1.000 103 E CA 1.025 57.429 56.400 0.008 0.000 0.803 103 E CB -0.208 29.494 29.700 0.003 0.000 0.750 103 E HN 0.339 8.699 8.360 -0.000 0.000 0.448 104 L N 0.517 121.717 121.223 -0.037 0.000 2.056 104 L HA -0.117 4.228 4.340 0.009 0.000 0.207 104 L C 2.095 178.936 176.870 -0.049 0.000 1.078 104 L CA 1.657 56.458 54.840 -0.066 0.000 0.749 104 L CB -0.266 41.714 42.059 -0.130 0.000 0.901 104 L HN 0.166 8.396 8.230 -0.000 0.000 0.433 105 M N -1.162 118.421 119.600 -0.028 0.000 2.159 105 M HA -0.203 4.283 4.480 0.009 0.000 0.263 105 M C 2.401 178.695 176.300 -0.010 0.000 1.063 105 M CA 1.612 56.904 55.300 -0.014 0.000 1.110 105 M CB -0.361 32.250 32.600 0.018 0.000 1.374 105 M HN 0.203 8.493 8.290 -0.000 0.000 0.411 106 R N -0.362 120.136 120.500 -0.004 0.000 2.092 106 R HA -0.105 4.240 4.340 0.009 0.000 0.231 106 R C 2.367 178.660 176.300 -0.011 0.000 1.119 106 R CA 0.913 57.011 56.100 -0.004 0.000 0.970 106 R CB -0.191 30.110 30.300 0.001 0.000 0.864 106 R HN 0.378 8.648 8.270 -0.000 0.000 0.440 107 Q N 0.380 120.170 119.800 -0.017 0.000 2.030 107 Q HA -0.137 4.208 4.340 0.009 0.000 0.204 107 Q C 2.223 178.210 176.000 -0.022 0.000 0.986 107 Q CA 1.473 57.264 55.803 -0.021 0.000 0.843 107 Q CB -0.382 28.338 28.738 -0.029 0.000 0.904 107 Q HN 0.177 8.447 8.270 -0.000 0.000 0.420 108 V N 0.643 120.541 119.914 -0.027 0.000 2.490 108 V HA -0.204 3.922 4.120 0.009 0.000 0.250 108 V C 2.218 178.300 176.094 -0.019 0.000 1.061 108 V CA 1.810 64.094 62.300 -0.027 0.000 1.064 108 V CB -0.419 31.383 31.823 -0.035 0.000 0.670 108 V HN 0.270 8.460 8.190 -0.000 0.000 0.461 109 S N -0.250 115.440 115.700 -0.016 0.000 2.436 109 S HA -0.014 4.461 4.470 0.009 0.000 0.228 109 S C 1.879 176.474 174.600 -0.008 0.000 1.014 109 S CA 0.576 58.770 58.200 -0.011 0.000 0.950 109 S CB -0.184 63.011 63.200 -0.008 0.000 0.784 109 S HN 0.308 8.618 8.310 -0.000 0.000 0.504 110 L N 2.244 123.462 121.223 -0.009 0.000 2.127 110 L HA -0.079 4.266 4.340 0.009 0.000 0.211 110 L C 2.023 178.888 176.870 -0.008 0.000 1.089 110 L CA 1.696 56.531 54.840 -0.008 0.000 0.757 110 L CB -1.077 40.977 42.059 -0.009 0.000 0.899 110 L HN 0.339 8.569 8.230 -0.000 0.000 0.434 111 K N -0.907 119.487 120.400 -0.009 0.000 2.063 111 K HA -0.221 4.104 4.320 0.009 0.000 0.208 111 K C 2.055 178.651 176.600 -0.006 0.000 1.048 111 K CA 1.468 57.750 56.287 -0.008 0.000 0.928 111 K CB -0.055 32.439 32.500 -0.010 0.000 0.713 111 K HN 0.462 8.712 8.250 -0.000 0.000 0.442 112 Q N -0.154 119.643 119.800 -0.005 0.000 2.013 112 Q HA 0.054 4.399 4.340 0.009 0.000 0.195 112 Q C 0.366 176.365 176.000 -0.002 0.000 0.974 112 Q CA 0.700 56.502 55.803 -0.003 0.000 0.826 112 Q CB 0.493 29.230 28.738 -0.002 0.000 0.895 112 Q HN 0.068 8.338 8.270 -0.000 0.000 0.448 113 V N 1.095 121.008 119.914 -0.002 0.000 2.709 113 V HA 0.238 4.363 4.120 0.009 0.000 0.308 113 V C -2.137 173.956 176.094 -0.002 0.000 1.062 113 V CA -2.176 60.123 62.300 -0.001 0.000 0.901 113 V CB 1.966 33.789 31.823 0.000 0.000 1.003 113 V HN 0.118 8.308 8.190 -0.000 0.000 0.425 114 P HA -0.084 4.336 4.420 -0.000 0.000 0.223 114 P C 1.153 178.452 177.300 -0.002 0.000 1.151 114 P CA 1.660 64.759 63.100 -0.002 0.000 0.787 114 P CB -0.131 31.567 31.700 -0.002 0.000 0.788 115 T N -3.545 111.009 114.554 -0.001 0.000 3.215 115 T HA 0.249 4.604 4.350 0.009 0.000 0.254 115 T C 1.766 176.466 174.700 -0.001 0.000 1.149 115 T CA 0.525 62.625 62.100 -0.001 0.000 1.042 115 T CB -0.728 68.140 68.868 -0.001 0.000 0.966 115 T HN -0.003 8.237 8.240 -0.000 0.000 0.534 116 A N 2.548 125.367 122.820 -0.001 0.000 1.978 116 A HA 0.063 4.389 4.320 0.009 0.000 0.220 116 A C 2.244 179.828 177.584 -0.000 0.000 1.170 116 A CA 1.393 53.429 52.037 -0.001 0.000 0.636 116 A CB -0.879 18.119 19.000 -0.003 0.000 0.810 116 A HN 0.903 9.053 8.150 -0.000 0.000 0.448 117 I N -3.190 117.380 120.570 -0.001 0.000 3.176 117 I HA -0.027 4.148 4.170 0.009 0.000 0.275 117 I C 1.359 177.477 176.117 0.001 0.000 1.298 117 I CA 0.823 62.123 61.300 0.000 0.000 1.445 117 I CB -0.255 37.744 38.000 -0.001 0.000 1.075 117 I HN 0.165 8.375 8.210 -0.000 0.000 0.482 118 L N 0.489 121.713 121.223 0.001 0.000 2.558 118 L HA 0.152 4.498 4.340 0.009 0.000 0.225 118 L C 1.372 178.243 176.870 0.002 0.000 1.128 118 L CA -0.025 54.816 54.840 0.001 0.000 0.868 118 L CB -0.260 41.799 42.059 -0.000 0.000 1.006 118 L HN 0.233 8.463 8.230 -0.000 0.000 0.454 119 S N 0.594 116.295 115.700 0.003 0.000 2.548 119 S HA 0.217 4.693 4.470 0.009 0.000 0.277 119 S C 0.927 175.531 174.600 0.007 0.000 1.315 119 S CA -0.399 57.804 58.200 0.005 0.000 1.050 119 S CB 0.587 63.790 63.200 0.006 0.000 0.918 119 S HN 0.288 8.598 8.310 -0.000 0.000 0.497 120 R N 2.490 122.994 120.500 0.007 0.000 2.586 120 R HA 0.170 4.516 4.340 0.009 0.000 0.336 120 R C -0.020 176.287 176.300 0.011 0.000 1.060 120 R CA -0.213 55.892 56.100 0.008 0.000 1.079 120 R CB 0.323 30.625 30.300 0.004 0.000 1.317 120 R HN 0.671 8.941 8.270 -0.000 0.000 0.568 121 Q N 0.824 120.632 119.800 0.014 0.000 2.349 121 Q HA 0.013 4.359 4.340 0.009 0.000 0.287 121 Q C 0.268 176.285 176.000 0.027 0.000 1.044 121 Q CA 0.900 56.714 55.803 0.019 0.000 0.918 121 Q CB 0.990 29.742 28.738 0.025 0.000 1.242 121 Q HN -0.019 8.251 8.270 -0.000 0.000 0.405 122 T N -0.458 114.107 114.554 0.019 0.000 2.618 122 T HA 0.832 5.188 4.350 0.009 0.000 0.286 122 T C -1.956 172.729 174.700 -0.024 0.000 1.027 122 T CA -0.066 62.045 62.100 0.019 0.000 1.063 122 T CB 1.629 70.499 68.868 0.004 0.000 1.440 122 T HN 0.698 8.938 8.240 -0.000 0.000 0.505 123 A N -0.551 122.221 122.820 -0.079 0.000 2.589 123 A HA 0.858 5.183 4.320 0.009 0.000 0.296 123 A C -0.331 177.124 177.584 -0.214 0.000 1.062 123 A CA 0.008 51.901 52.037 -0.239 0.000 0.686 123 A CB 1.266 19.904 19.000 -0.604 0.000 1.282 123 A HN 1.431 9.581 8.150 -0.000 0.000 0.404 124 G N -0.442 108.225 108.800 -0.221 0.000 2.663 124 G HA2 0.630 4.596 3.960 0.009 0.000 0.299 124 G HA3 0.630 4.596 3.960 0.009 0.000 0.299 124 G C -1.654 173.161 174.900 -0.142 0.000 1.372 124 G CA -0.544 44.466 45.100 -0.150 0.000 0.781 124 G HN 0.810 9.100 8.290 -0.000 0.000 0.491 125 I N 0.089 120.603 120.570 -0.094 0.000 2.530 125 I HA 0.607 4.782 4.170 0.009 0.000 0.297 125 I C -0.039 176.047 176.117 -0.052 0.000 1.011 125 I CA -0.802 60.453 61.300 -0.076 0.000 1.107 125 I CB 2.391 40.354 38.000 -0.062 0.000 1.285 125 I HN 0.375 8.585 8.210 -0.000 0.000 0.436 126 R N 4.428 124.901 120.500 -0.044 0.000 2.521 126 R HA 0.524 4.869 4.340 0.009 0.000 0.295 126 R C 0.278 176.563 176.300 -0.024 0.000 1.183 126 R CA 0.290 56.372 56.100 -0.031 0.000 0.957 126 R CB 1.135 31.418 30.300 -0.027 0.000 1.171 126 R HN 0.936 9.206 8.270 -0.000 0.000 0.494 127 G N 2.254 111.042 108.800 -0.020 0.000 2.591 127 G HA2 -0.405 3.561 3.960 0.009 0.000 0.298 127 G HA3 -0.405 3.561 3.960 0.009 0.000 0.298 127 G C 0.238 175.127 174.900 -0.018 0.000 1.195 127 G CA 0.509 45.599 45.100 -0.016 0.000 0.989 127 G HN 0.821 9.111 8.290 -0.000 0.000 0.551 128 S N -0.980 114.712 115.700 -0.013 0.000 2.573 128 S HA 0.496 4.971 4.470 0.009 0.000 0.244 128 S C 0.336 174.927 174.600 -0.015 0.000 0.984 128 S CA 0.607 58.799 58.200 -0.013 0.000 1.001 128 S CB -0.055 63.143 63.200 -0.003 0.000 0.788 128 S HN 1.454 9.764 8.310 -0.000 0.000 0.456 129 C N 1.834 121.120 119.300 -0.023 0.000 2.455 129 C HA 0.801 5.266 4.460 0.009 0.000 0.320 129 C C -0.568 174.392 174.990 -0.050 0.000 1.226 129 C CA -1.010 57.991 59.018 -0.027 0.000 1.569 129 C CB 0.687 28.416 27.740 -0.019 0.000 2.200 129 C HN 0.701 8.931 8.230 -0.000 0.000 0.491 130 L N 7.259 128.444 121.223 -0.062 0.000 2.307 130 L HA 0.750 5.095 4.340 0.009 0.000 0.284 130 L C -0.786 176.014 176.870 -0.117 0.000 1.023 130 L CA -0.003 54.770 54.840 -0.112 0.000 0.810 130 L CB 0.987 42.973 42.059 -0.121 0.000 1.231 130 L HN 0.649 8.879 8.230 -0.000 0.000 0.423 131 I N 5.734 126.214 120.570 -0.150 0.000 2.406 131 I HA 0.513 4.688 4.170 0.009 0.000 0.290 131 I C -0.930 175.078 176.117 -0.180 0.000 0.999 131 I CA -0.834 60.392 61.300 -0.122 0.000 1.124 131 I CB 1.913 39.862 38.000 -0.085 0.000 1.289 131 I HN 0.294 8.504 8.210 -0.000 0.000 0.441 132 V N 5.199 125.033 119.914 -0.132 0.000 2.588 132 V HA 0.305 4.430 4.120 0.009 0.000 0.304 132 V C -0.292 175.777 176.094 -0.041 0.000 1.042 132 V CA -0.847 61.382 62.300 -0.120 0.000 0.877 132 V CB 1.945 33.727 31.823 -0.069 0.000 0.996 132 V HN 0.692 8.882 8.190 -0.000 0.000 0.425 133 N N 4.800 123.487 118.700 -0.021 0.000 2.408 133 N HA 0.560 5.306 4.740 0.009 0.000 0.257 133 N C -0.814 174.704 175.510 0.013 0.000 1.064 133 N CA -0.453 52.596 53.050 -0.002 0.000 0.952 133 N CB 1.061 39.548 38.487 -0.000 0.000 1.093 133 N HN 0.514 8.894 8.380 -0.000 0.000 0.490 134 L N 3.001 124.228 121.223 0.007 0.000 2.365 134 L HA 0.596 4.942 4.340 0.009 0.000 0.267 134 L C -2.027 174.845 176.870 0.003 0.000 1.033 134 L CA -2.064 52.776 54.840 0.000 0.000 0.802 134 L CB 0.981 43.029 42.059 -0.018 0.000 1.267 134 L HN 0.258 8.488 8.230 -0.000 0.000 0.457 135 P HA 0.148 4.568 4.420 -0.000 0.000 0.289 135 P C 0.099 177.406 177.300 0.012 0.000 1.299 135 P CA -0.286 62.816 63.100 0.004 0.000 0.766 135 P CB 0.597 32.295 31.700 -0.002 0.000 1.226 136 G N -0.647 108.164 108.800 0.018 0.000 2.524 136 G HA2 -0.011 3.955 3.960 0.009 0.000 0.210 136 G HA3 -0.011 3.955 3.960 0.009 0.000 0.210 136 G C -0.060 174.864 174.900 0.040 0.000 1.187 136 G CA 0.033 45.153 45.100 0.034 0.000 0.825 136 G HN 0.339 8.629 8.290 -0.000 0.000 0.558 137 K N 2.007 122.426 120.400 0.032 0.000 2.484 137 K HA 0.062 4.387 4.320 0.009 0.000 0.280 137 K C -1.509 175.105 176.600 0.024 0.000 1.013 137 K CA -0.807 55.500 56.287 0.034 0.000 1.029 137 K CB 1.403 33.918 32.500 0.025 0.000 0.902 137 K HN 0.138 8.388 8.250 -0.000 0.000 0.481 138 P HA -0.220 4.200 4.420 -0.000 0.000 0.223 138 P C 0.958 178.266 177.300 0.014 0.000 1.144 138 P CA 1.353 64.464 63.100 0.019 0.000 0.783 138 P CB 0.445 32.158 31.700 0.022 0.000 0.771 139 Q N 0.277 120.085 119.800 0.014 0.000 2.163 139 Q HA -0.003 4.342 4.340 0.009 0.000 0.198 139 Q C 2.404 178.405 176.000 0.001 0.000 0.954 139 Q CA 1.431 57.241 55.803 0.012 0.000 0.851 139 Q CB -1.048 27.698 28.738 0.014 0.000 0.928 139 Q HN 0.059 8.329 8.270 -0.000 0.000 0.459 140 S N -0.905 114.794 115.700 -0.002 0.000 2.481 140 S HA 0.077 4.552 4.470 0.009 0.000 0.231 140 S C 1.645 176.228 174.600 -0.028 0.000 0.996 140 S CA 0.438 58.632 58.200 -0.010 0.000 0.942 140 S CB -0.166 63.032 63.200 -0.004 0.000 0.768 140 S HN 0.467 8.777 8.310 -0.000 0.000 0.520 141 I N 1.012 121.561 120.570 -0.034 0.000 2.333 141 I HA -0.087 4.088 4.170 0.009 0.000 0.246 141 I C 2.549 178.585 176.117 -0.135 0.000 1.106 141 I CA 1.013 62.270 61.300 -0.073 0.000 1.411 141 I CB -0.293 37.673 38.000 -0.057 0.000 1.082 141 I HN 0.285 8.495 8.210 -0.000 0.000 0.420 142 K N 1.211 121.560 120.400 -0.085 0.000 2.057 142 K HA -0.163 4.162 4.320 0.009 0.000 0.207 142 K C 2.090 178.647 176.600 -0.072 0.000 1.049 142 K CA 1.483 57.726 56.287 -0.075 0.000 0.931 142 K CB 0.013 32.542 32.500 0.048 0.000 0.714 142 K HN 0.095 8.345 8.250 -0.000 0.000 0.440 143 V N 0.853 120.742 119.914 -0.042 0.000 2.343 143 V HA -0.315 3.810 4.120 0.009 0.000 0.247 143 V C 2.552 178.613 176.094 -0.056 0.000 1.051 143 V CA 1.734 64.015 62.300 -0.032 0.000 1.036 143 V CB -0.430 31.381 31.823 -0.020 0.000 0.654 143 V HN 0.528 8.718 8.190 -0.000 0.000 0.451 144 C N -0.642 118.613 119.300 -0.075 0.000 2.446 144 C HA -0.049 4.416 4.460 0.009 0.000 0.277 144 C C 2.645 177.568 174.990 -0.112 0.000 1.275 144 C CA 0.709 59.682 59.018 -0.075 0.000 1.727 144 C CB -0.961 26.745 27.740 -0.056 0.000 2.010 144 C HN 0.526 8.756 8.230 -0.000 0.000 0.486 145 L N 0.455 121.551 121.223 -0.212 0.000 2.046 145 L HA -0.166 4.180 4.340 0.009 0.000 0.208 145 L C 2.250 179.024 176.870 -0.159 0.000 1.077 145 L CA 1.468 56.111 54.840 -0.328 0.000 0.747 145 L CB -0.687 40.826 42.059 -0.910 0.000 0.896 145 L HN 0.359 8.589 8.230 -0.000 0.000 0.432 146 D N -0.066 120.290 120.400 -0.074 0.000 2.218 146 D HA -0.151 4.494 4.640 0.009 0.000 0.204 146 D C 2.094 178.394 176.300 0.000 0.000 0.976 146 D CA 1.426 55.456 54.000 0.050 0.000 0.853 146 D CB 0.164 41.001 40.800 0.061 0.000 0.939 146 D HN 0.366 8.736 8.370 -0.000 0.000 0.481 147 A N 0.400 123.193 122.820 -0.044 0.000 1.935 147 A HA -0.031 4.294 4.320 0.009 0.000 0.214 147 A C 2.327 179.845 177.584 -0.110 0.000 1.178 147 A CA 1.265 53.259 52.037 -0.072 0.000 0.640 147 A CB -0.189 18.763 19.000 -0.080 0.000 0.825 147 A HN 0.218 8.368 8.150 -0.000 0.000 0.447 148 V N -3.963 115.886 119.914 -0.109 0.000 3.125 148 V HA 0.047 4.172 4.120 0.009 0.000 0.249 148 V C 2.160 178.230 176.094 -0.040 0.000 1.113 148 V CA 1.426 63.629 62.300 -0.162 0.000 1.106 148 V CB -0.578 31.161 31.823 -0.140 0.000 0.768 148 V HN 0.288 8.478 8.190 -0.000 0.000 0.468 149 M N 2.104 121.714 119.600 0.017 0.000 2.144 149 M HA 0.015 4.501 4.480 0.009 0.000 0.260 149 M C -0.381 175.963 176.300 0.073 0.000 1.067 149 M CA 2.002 57.348 55.300 0.076 0.000 1.095 149 M CB -1.645 31.044 32.600 0.148 0.000 1.365 149 M HN 0.269 8.559 8.290 -0.000 0.000 0.406 150 P HA -0.069 4.351 4.420 -0.000 0.000 0.221 150 P C 0.505 177.871 177.300 0.110 0.000 1.145 150 P CA 1.884 65.023 63.100 0.066 0.000 0.795 150 P CB -0.160 31.553 31.700 0.021 0.000 0.775 151 A N -2.238 120.631 122.820 0.082 0.000 2.343 151 A HA 0.172 4.497 4.320 0.009 0.000 0.223 151 A C 1.857 179.574 177.584 0.223 0.000 1.214 151 A CA -0.057 52.072 52.037 0.154 0.000 0.900 151 A CB -0.827 18.200 19.000 0.044 0.000 0.942 151 A HN 0.053 8.203 8.150 -0.000 0.000 0.507 152 I N 0.404 121.087 120.570 0.190 0.000 2.193 152 I HA -0.107 4.068 4.170 0.009 0.000 0.240 152 I C -0.645 175.547 176.117 0.126 0.000 1.084 152 I CA 1.141 62.556 61.300 0.192 0.000 1.365 152 I CB -0.944 37.148 38.000 0.155 0.000 1.064 152 I HN 0.144 8.354 8.210 -0.000 0.000 0.410 153 P HA -0.242 4.178 4.420 -0.000 0.000 0.216 153 P C 1.548 178.919 177.300 0.118 0.000 1.153 153 P CA 1.579 64.704 63.100 0.042 0.000 0.858 153 P CB -0.154 31.537 31.700 -0.015 0.000 0.789 154 Y N -0.450 119.879 120.300 0.049 0.000 2.242 154 Y HA -0.211 4.353 4.550 0.023 0.000 0.291 154 Y C 2.462 178.409 175.900 0.078 0.000 1.137 154 Y CA 0.787 58.927 58.100 0.067 0.000 1.181 154 Y CB -1.193 37.321 38.460 0.089 0.000 0.989 154 Y HN 0.009 8.289 8.280 -0.000 0.000 0.527 155 C N 0.266 119.585 119.300 0.033 0.000 2.432 155 C HA -0.178 4.287 4.460 0.009 0.000 0.277 155 C C 2.713 177.654 174.990 -0.082 0.000 1.249 155 C CA 1.427 60.414 59.018 -0.051 0.000 1.725 155 C CB -1.507 26.295 27.740 0.103 0.000 2.028 155 C HN 0.626 8.856 8.230 -0.000 0.000 0.477 156 I N 0.937 121.494 120.570 -0.022 0.000 2.264 156 I HA -0.170 4.006 4.170 0.009 0.000 0.248 156 I C 2.129 178.229 176.117 -0.028 0.000 1.111 156 I CA 1.812 63.100 61.300 -0.020 0.000 1.382 156 I CB -0.649 37.351 38.000 -0.000 0.000 1.060 156 I HN 0.362 8.572 8.210 -0.000 0.000 0.418 157 D N 1.025 121.405 120.400 -0.032 0.000 2.097 157 D HA -0.138 4.507 4.640 0.009 0.000 0.195 157 D C 2.306 178.552 176.300 -0.090 0.000 0.989 157 D CA 1.266 55.257 54.000 -0.015 0.000 0.827 157 D CB -0.303 40.520 40.800 0.038 0.000 0.966 157 D HN 0.287 8.657 8.370 -0.000 0.000 0.456 158 L N 0.710 121.802 121.223 -0.218 0.000 2.275 158 L HA -0.043 4.303 4.340 0.009 0.000 0.215 158 L C 2.024 178.833 176.870 -0.102 0.000 1.119 158 L CA 0.632 55.352 54.840 -0.200 0.000 0.790 158 L CB -0.428 41.446 42.059 -0.308 0.000 0.919 158 L HN 0.155 8.385 8.230 -0.000 0.000 0.443 159 I N -3.579 116.944 120.570 -0.078 0.000 3.904 159 I HA 0.402 4.578 4.170 0.009 0.000 0.333 159 I C 1.087 177.188 176.117 -0.027 0.000 1.361 159 I CA 0.283 61.555 61.300 -0.047 0.000 1.116 159 I CB -0.161 37.812 38.000 -0.045 0.000 1.028 159 I HN 0.160 8.370 8.210 -0.000 0.000 0.398 160 G N 1.358 110.145 108.800 -0.021 0.000 2.176 160 G HA2 -0.201 3.764 3.960 0.009 0.000 0.252 160 G HA3 -0.201 3.764 3.960 0.009 0.000 0.252 160 G C 0.443 175.349 174.900 0.010 0.000 1.024 160 G CA -0.043 45.056 45.100 -0.002 0.000 0.755 160 G HN 0.842 9.132 8.290 -0.000 0.000 0.507 161 G N -0.673 108.135 108.800 0.012 0.000 2.543 161 G HA2 0.806 4.771 3.960 0.009 0.000 0.290 161 G HA3 0.806 4.771 3.960 0.009 0.000 0.290 161 G C 0.645 175.577 174.900 0.052 0.000 1.310 161 G CA 0.211 45.325 45.100 0.024 0.000 1.025 161 G HN 1.550 9.840 8.290 -0.000 0.000 0.502 162 A N -1.118 121.737 122.820 0.059 0.000 2.445 162 A HA 0.410 4.735 4.320 0.009 0.000 0.242 162 A C -0.445 177.213 177.584 0.124 0.000 1.075 162 A CA -0.275 51.818 52.037 0.094 0.000 0.777 162 A CB 0.028 19.079 19.000 0.084 0.000 1.013 162 A HN 0.722 8.872 8.150 -0.000 0.000 0.493 163 Y N 1.716 122.037 120.300 0.034 0.000 2.465 163 Y HA 0.493 5.046 4.550 0.006 0.000 0.331 163 Y C -0.227 175.698 175.900 0.041 0.000 1.102 163 Y CA 0.050 58.172 58.100 0.037 0.000 1.358 163 Y CB 0.147 38.628 38.460 0.035 0.000 1.213 163 Y HN 0.467 8.747 8.280 -0.000 0.000 0.525 164 I N 5.749 125.977 120.570 -0.570 0.000 2.647 164 I HA 0.312 4.488 4.170 0.009 0.000 0.295 164 I C -1.273 174.458 176.117 -0.643 0.000 1.078 164 I CA -0.894 60.130 61.300 -0.461 0.000 1.048 164 I CB 2.282 40.141 38.000 -0.234 0.000 1.239 164 I HN 0.519 8.729 8.210 -0.000 0.000 0.421 165 D N 2.481 122.626 120.400 -0.425 0.000 2.661 165 D HA 0.569 5.214 4.640 0.009 0.000 0.228 165 D C -1.003 175.214 176.300 -0.137 0.000 1.183 165 D CA -0.048 53.785 54.000 -0.278 0.000 0.844 165 D CB 2.301 42.969 40.800 -0.221 0.000 1.555 165 D HN 0.609 8.979 8.370 -0.000 0.000 0.453 166 T N -0.664 113.838 114.554 -0.087 0.000 2.942 166 T HA 0.421 4.776 4.350 0.009 0.000 0.289 166 T C -0.254 174.423 174.700 -0.038 0.000 1.044 166 T CA -0.959 61.101 62.100 -0.066 0.000 1.023 166 T CB 1.373 70.205 68.868 -0.060 0.000 1.123 166 T HN 0.209 8.449 8.240 -0.000 0.000 0.512 167 D N 2.588 122.962 120.400 -0.043 0.000 2.349 167 D HA 0.122 4.768 4.640 0.009 0.000 0.266 167 D C -0.976 175.311 176.300 -0.022 0.000 1.293 167 D CA -1.987 51.995 54.000 -0.029 0.000 0.926 167 D CB 1.162 41.938 40.800 -0.041 0.000 1.090 167 D HN 0.258 8.628 8.370 -0.000 0.000 0.502 168 P HA -0.149 4.271 4.420 -0.000 0.000 0.222 168 P C 0.605 177.905 177.300 -0.001 0.000 1.142 168 P CA 0.712 63.812 63.100 0.001 0.000 0.788 168 P CB 0.475 32.179 31.700 0.006 0.000 0.767 169 N N -0.436 118.258 118.700 -0.009 0.000 2.422 169 N HA 0.020 4.766 4.740 0.009 0.000 0.181 169 N C 1.462 176.962 175.510 -0.017 0.000 1.080 169 N CA 0.628 53.672 53.050 -0.010 0.000 0.893 169 N CB 0.258 38.739 38.487 -0.011 0.000 0.973 169 N HN 0.347 8.727 8.380 -0.000 0.000 0.456 170 K N -0.352 120.031 120.400 -0.029 0.000 2.325 170 K HA 0.258 4.583 4.320 0.009 0.000 0.203 170 K C -0.104 176.479 176.600 -0.029 0.000 1.128 170 K CA 0.494 56.753 56.287 -0.046 0.000 0.931 170 K CB 1.280 33.724 32.500 -0.094 0.000 1.125 170 K HN -0.199 8.051 8.250 -0.000 0.000 0.487 171 V N 2.294 122.194 119.914 -0.024 0.000 2.655 171 V HA 0.199 4.324 4.120 0.009 0.000 0.301 171 V C -1.292 174.811 176.094 0.015 0.000 1.082 171 V CA -1.028 61.278 62.300 0.011 0.000 0.899 171 V CB 1.897 33.739 31.823 0.032 0.000 1.014 171 V HN 0.087 8.277 8.190 -0.000 0.000 0.429 172 K N 3.188 123.608 120.400 0.033 0.000 2.267 172 K HA 0.630 4.956 4.320 0.009 0.000 0.282 172 K C 0.250 176.895 176.600 0.075 0.000 1.078 172 K CA -0.223 56.093 56.287 0.048 0.000 0.903 172 K CB 1.503 34.041 32.500 0.064 0.000 1.111 172 K HN 0.860 9.110 8.250 -0.000 0.000 0.475 173 A N 4.836 127.689 122.820 0.055 0.000 2.457 173 A HA 0.089 4.415 4.320 0.009 0.000 0.298 173 A C -0.371 177.269 177.584 0.095 0.000 1.288 173 A CA -0.327 51.752 52.037 0.071 0.000 0.956 173 A CB -0.502 18.509 19.000 0.017 0.000 1.135 173 A HN 0.701 8.851 8.150 -0.000 0.000 0.535 174 F N 3.204 123.138 119.950 -0.028 0.000 2.543 174 F HA 0.290 4.818 4.527 0.001 0.000 0.375 174 F C 0.853 176.562 175.800 -0.152 0.000 1.075 174 F CA 0.721 58.676 58.000 -0.076 0.000 1.225 174 F CB 0.410 39.363 39.000 -0.078 0.000 1.099 174 F HN 0.529 8.829 8.300 -0.000 0.000 0.561 175 R N 6.563 126.611 120.500 -0.755 0.000 2.507 175 R HA 0.327 4.672 4.340 0.009 0.000 0.298 175 R C -2.252 173.495 176.300 -0.923 0.000 1.087 175 R CA -1.617 54.038 56.100 -0.742 0.000 0.917 175 R CB 1.253 31.383 30.300 -0.284 0.000 1.173 175 R HN 0.511 8.781 8.270 -0.000 0.000 0.472 176 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 176 P CA 0.000 62.739 63.100 -0.602 0.000 0.800 176 P CB 0.000 31.473 31.700 -0.378 0.000 0.726