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 2zpq_1_B DATA FIRST_RESID 1 DATA SEQUENCE IVGGYEcKAY SQPHQVSLNS GYHFcGGSLV NENWVVSAAH cYKSRVEVRL DATA SEQUENCE GEHNIKVTEG SEQFISSSRV IRHPNYSSYN IDNDIMLIKL SKPATLNTYV DATA SEQUENCE QPVALPSScA PAGTMcTVSG WGNTMSSTAD KNKLQcLNIP ILSYSDcNNS DATA SEQUENCE YPGMITNAMF cAGYLEGGKD ScQGDSGGPV VcNGELQGVV SWGYGcAEPG DATA SEQUENCE NPGVYAKVcI FNDWLTSTMA 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 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1 I C 0.000 176.121 176.117 0.007 0.000 1.063 1 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 1 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 2 V N 4.055 123.990 119.914 0.034 0.000 2.435 2 V HA 0.725 4.867 4.120 0.036 0.000 0.290 2 V C 1.072 177.192 176.094 0.042 0.000 1.030 2 V CA 0.447 62.769 62.300 0.037 0.000 0.881 2 V CB 1.420 33.272 31.823 0.049 0.000 0.983 2 V HN 1.136 9.326 8.190 -0.000 0.000 0.445 3 G N 3.498 112.318 108.800 0.032 0.000 2.147 3 G HA2 -0.146 3.835 3.960 0.036 0.000 0.244 3 G HA3 -0.146 3.835 3.960 0.036 0.000 0.244 3 G C 0.467 175.401 174.900 0.056 0.000 1.005 3 G CA 0.308 45.428 45.100 0.034 0.000 0.713 3 G HN 1.291 9.581 8.290 -0.000 0.000 0.515 4 G N -0.660 108.167 108.800 0.046 0.000 2.782 4 G HA2 0.858 4.839 3.960 0.036 0.000 0.201 4 G HA3 0.858 4.839 3.960 0.036 0.000 0.201 4 G C -0.350 174.631 174.900 0.134 0.000 1.374 4 G CA -0.331 44.806 45.100 0.061 0.000 1.039 4 G HN 1.290 9.580 8.290 -0.000 0.000 0.576 5 Y N -2.134 118.164 120.300 -0.005 0.000 2.562 5 Y HA 0.667 5.239 4.550 0.036 0.000 0.345 5 Y C -0.345 175.550 175.900 -0.009 0.000 1.045 5 Y CA -1.671 56.427 58.100 -0.004 0.000 1.028 5 Y CB 1.161 39.621 38.460 -0.000 0.000 1.297 5 Y HN 0.566 8.846 8.280 -0.000 0.000 0.463 6 E N 2.003 122.252 120.200 0.081 0.000 2.366 6 E HA 0.239 4.611 4.350 0.036 0.000 0.266 6 E C -0.694 175.948 176.600 0.070 0.000 1.015 6 E CA -0.392 56.021 56.400 0.020 0.000 0.906 6 E CB 0.416 30.168 29.700 0.086 0.000 0.979 6 E HN 0.792 9.152 8.360 -0.000 0.000 0.443 7 c N 4.680 123.257 118.600 -0.039 0.000 2.703 7 c HA 0.067 4.658 4.570 0.036 0.000 0.411 7 c C 0.763 174.906 174.090 0.089 0.000 1.290 7 c CA -0.379 55.960 56.329 0.017 0.000 2.054 7 c CB -0.107 42.368 42.510 -0.059 0.000 2.732 7 c HN 0.743 8.973 8.230 -0.000 0.000 0.650 8 K N 1.788 122.226 120.400 0.063 0.000 2.401 8 K HA 0.369 4.711 4.320 0.036 0.000 0.278 8 K C 0.320 176.813 176.600 -0.178 0.000 1.018 8 K CA -0.146 56.121 56.287 -0.033 0.000 0.981 8 K CB 0.423 32.934 32.500 0.017 0.000 0.933 8 K HN 0.851 9.101 8.250 -0.000 0.000 0.477 9 A N 4.295 126.823 122.820 -0.486 0.000 2.580 9 A HA -0.011 4.330 4.320 0.036 0.000 0.244 9 A C -0.426 176.897 177.584 -0.434 0.000 1.045 9 A CA 0.393 51.891 52.037 -0.898 0.000 0.761 9 A CB -0.705 17.632 19.000 -1.105 0.000 0.962 9 A HN 0.919 9.069 8.150 -0.000 0.000 0.512 10 Y N 0.443 120.777 120.300 0.056 0.000 4.668 10 Y HA -0.302 4.270 4.550 0.036 0.000 0.234 10 Y C 1.845 177.790 175.900 0.076 0.000 1.056 10 Y CA 0.988 59.157 58.100 0.116 0.000 2.025 10 Y CB -2.650 35.925 38.460 0.192 0.000 1.613 10 Y HN 0.984 9.264 8.280 -0.000 0.000 0.653 11 S N -1.433 114.338 115.700 0.118 0.000 2.489 11 S HA -0.000 4.492 4.470 0.036 0.000 0.228 11 S C 0.814 175.478 174.600 0.106 0.000 0.995 11 S CA 0.723 58.986 58.200 0.105 0.000 0.934 11 S CB 0.191 63.439 63.200 0.079 0.000 0.771 11 S HN 0.418 8.728 8.310 -0.000 0.000 0.522 12 Q N 1.291 121.120 119.800 0.049 0.000 2.851 12 Q HA 0.304 4.666 4.340 0.036 0.000 0.331 12 Q C -2.268 173.616 176.000 -0.194 0.000 0.979 12 Q CA -1.818 53.936 55.803 -0.081 0.000 0.955 12 Q CB 1.029 29.634 28.738 -0.223 0.000 1.298 12 Q HN 0.375 8.645 8.270 -0.000 0.000 0.432 13 P HA -0.193 4.227 4.420 -0.000 0.000 0.226 13 P C 0.792 178.146 177.300 0.091 0.000 1.146 13 P CA 1.347 64.521 63.100 0.124 0.000 0.773 13 P CB 0.102 31.904 31.700 0.170 0.000 0.772 14 H N -1.493 117.649 119.070 0.119 0.000 2.544 14 H HA 0.131 4.709 4.556 0.036 0.000 0.269 14 H C 0.857 176.258 175.328 0.122 0.000 0.970 14 H CA -0.157 55.957 56.048 0.109 0.000 1.219 14 H CB -0.599 29.214 29.762 0.086 0.000 1.421 14 H HN 0.127 8.407 8.280 -0.000 0.000 0.555 15 Q N 2.678 122.248 119.800 -0.383 0.000 2.289 15 Q HA 0.290 4.651 4.340 0.036 0.000 0.273 15 Q C -0.275 175.811 176.000 0.144 0.000 1.029 15 Q CA -0.162 55.564 55.803 -0.129 0.000 0.896 15 Q CB 0.835 29.414 28.738 -0.265 0.000 1.182 15 Q HN 0.343 8.613 8.270 -0.000 0.000 0.385 16 V N 0.641 120.683 119.914 0.213 0.000 3.074 16 V HA 0.856 4.998 4.120 0.036 0.000 0.314 16 V C -0.759 175.519 176.094 0.307 0.000 1.117 16 V CA -0.732 61.711 62.300 0.239 0.000 1.014 16 V CB 2.072 33.970 31.823 0.124 0.000 1.057 16 V HN 0.705 8.895 8.190 -0.000 0.000 0.438 17 S N 2.046 117.823 115.700 0.128 0.000 2.473 17 S HA 0.716 5.208 4.470 0.036 0.000 0.307 17 S C -0.747 173.750 174.600 -0.172 0.000 1.094 17 S CA -0.739 57.483 58.200 0.037 0.000 1.070 17 S CB 0.776 63.831 63.200 -0.241 0.000 1.019 17 S HN 0.798 9.108 8.310 -0.000 0.000 0.480 18 L N 5.060 126.060 121.223 -0.372 0.000 2.276 18 L HA 0.535 4.897 4.340 0.036 0.000 0.286 18 L C 0.212 176.689 176.870 -0.656 0.000 1.061 18 L CA -0.639 53.851 54.840 -0.584 0.000 0.807 18 L CB 0.854 42.355 42.059 -0.930 0.000 1.177 18 L HN 0.629 8.859 8.230 -0.000 0.000 0.429 19 N N 1.312 119.812 118.700 -0.334 0.000 2.260 19 N HA 0.329 5.091 4.740 0.036 0.000 0.293 19 N C -1.076 174.372 175.510 -0.103 0.000 1.058 19 N CA -0.316 52.612 53.050 -0.202 0.000 0.824 19 N CB 2.386 40.703 38.487 -0.285 0.000 1.551 19 N HN 0.407 8.787 8.380 -0.000 0.000 0.475 20 S N 1.354 116.976 115.700 -0.130 0.000 2.941 20 S HA 0.468 4.960 4.470 0.036 0.000 0.248 20 S C 0.719 175.164 174.600 -0.259 0.000 0.962 20 S CA 0.183 58.272 58.200 -0.185 0.000 1.092 20 S CB 0.346 63.421 63.200 -0.210 0.000 1.113 20 S HN 0.924 9.234 8.310 -0.000 0.000 0.512 21 G N 1.292 109.968 108.800 -0.206 0.000 2.797 21 G HA2 -0.084 3.898 3.960 0.036 0.000 0.195 21 G HA3 -0.084 3.898 3.960 0.036 0.000 0.195 21 G C -0.383 174.546 174.900 0.047 0.000 1.026 21 G CA 0.151 45.206 45.100 -0.074 0.000 0.759 21 G HN 0.716 9.006 8.290 -0.000 0.000 0.475 22 Y N -1.079 119.232 120.300 0.018 0.000 2.656 22 Y HA 0.773 5.345 4.550 0.037 0.000 0.334 22 Y C -0.444 175.510 175.900 0.090 0.000 1.179 22 Y CA -1.408 56.714 58.100 0.036 0.000 1.050 22 Y CB 0.278 38.766 38.460 0.046 0.000 1.308 22 Y HN 0.361 8.641 8.280 -0.000 0.000 0.456 23 H N 1.945 121.103 119.070 0.148 0.000 2.848 23 H HA 0.302 4.880 4.556 0.037 0.000 0.317 23 H C -0.196 175.284 175.328 0.253 0.000 1.046 23 H CA 0.140 56.204 56.048 0.026 0.000 1.470 23 H CB 0.538 30.255 29.762 -0.074 0.000 1.483 23 H HN 0.668 8.948 8.280 -0.000 0.000 0.548 24 F N 1.119 120.748 119.950 -0.535 0.000 2.831 24 F HA 0.449 4.997 4.527 0.035 0.000 0.334 24 F C -0.546 175.042 175.800 -0.354 0.000 1.071 24 F CA -0.698 57.139 58.000 -0.272 0.000 1.172 24 F CB -0.036 38.900 39.000 -0.106 0.000 1.054 24 F HN 0.466 8.766 8.300 -0.000 0.000 0.572 25 c N 0.293 118.259 118.600 -1.056 0.000 3.306 25 c HA 0.777 5.369 4.570 0.036 0.000 0.335 25 c C 0.560 174.430 174.090 -0.367 0.000 1.382 25 c CA -0.508 55.489 56.329 -0.553 0.000 1.254 25 c CB 1.201 43.424 42.510 -0.479 0.000 1.555 25 c HN 0.686 8.916 8.230 -0.000 0.000 0.463 26 G N -0.386 108.385 108.800 -0.049 0.000 2.705 26 G HA2 0.865 4.846 3.960 0.036 0.000 0.299 26 G HA3 0.865 4.846 3.960 0.036 0.000 0.299 26 G C -0.428 174.489 174.900 0.028 0.000 1.315 26 G CA 0.078 45.247 45.100 0.116 0.000 1.045 26 G HN 1.513 9.803 8.290 -0.000 0.000 0.517 27 G N -1.855 106.998 108.800 0.089 0.000 2.523 27 G HA2 0.511 4.493 3.960 0.036 0.000 0.291 27 G HA3 0.511 4.493 3.960 0.036 0.000 0.291 27 G C -1.433 173.548 174.900 0.135 0.000 1.450 27 G CA -0.296 44.852 45.100 0.081 0.000 0.790 27 G HN 0.892 9.182 8.290 -0.000 0.000 0.496 28 S N -0.367 115.425 115.700 0.154 0.000 2.605 28 S HA 0.496 4.988 4.470 0.036 0.000 0.308 28 S C -0.601 174.113 174.600 0.190 0.000 1.113 28 S CA -0.499 57.830 58.200 0.215 0.000 1.049 28 S CB 1.632 64.972 63.200 0.233 0.000 1.001 28 S HN 0.747 9.057 8.310 -0.000 0.000 0.480 29 L N 4.929 126.274 121.223 0.204 0.000 2.410 29 L HA 0.278 4.640 4.340 0.036 0.000 0.273 29 L C 0.868 177.838 176.870 0.166 0.000 1.144 29 L CA 0.471 55.416 54.840 0.175 0.000 0.863 29 L CB 0.830 42.987 42.059 0.164 0.000 1.140 29 L HN 0.623 8.853 8.230 -0.000 0.000 0.463 30 V N 1.539 121.547 119.914 0.156 0.000 3.645 30 V HA 0.406 4.548 4.120 0.036 0.000 0.275 30 V C 0.310 176.473 176.094 0.115 0.000 1.356 30 V CA 0.580 62.952 62.300 0.120 0.000 1.051 30 V CB -1.335 30.548 31.823 0.099 0.000 0.828 30 V HN 0.945 9.135 8.190 -0.000 0.000 0.441 31 N N -0.242 118.547 118.700 0.147 0.000 3.373 31 N HA 0.042 4.803 4.740 0.036 0.000 0.275 31 N C 0.540 176.128 175.510 0.129 0.000 1.489 31 N CA 0.073 53.202 53.050 0.133 0.000 0.872 31 N CB 0.643 39.217 38.487 0.145 0.000 1.555 31 N HN 0.024 8.404 8.380 -0.000 0.000 0.500 32 E N 0.436 120.696 120.200 0.100 0.000 2.265 32 E HA -0.157 4.214 4.350 0.036 0.000 0.196 32 E C 0.022 176.643 176.600 0.035 0.000 0.996 32 E CA 1.524 57.963 56.400 0.065 0.000 0.832 32 E CB -0.415 29.313 29.700 0.046 0.000 0.756 32 E HN 0.532 8.892 8.360 -0.000 0.000 0.491 33 N N -0.912 117.816 118.700 0.047 0.000 2.210 33 N HA 0.080 4.842 4.740 0.036 0.000 0.203 33 N C -0.700 174.623 175.510 -0.312 0.000 1.175 33 N CA 0.124 53.089 53.050 -0.142 0.000 0.894 33 N CB 0.349 38.708 38.487 -0.214 0.000 1.041 33 N HN 0.094 8.474 8.380 -0.000 0.000 0.506 34 W N 0.598 121.901 121.300 0.006 0.000 2.736 34 W HA 0.615 5.301 4.660 0.044 0.000 0.335 34 W C -0.484 176.046 176.519 0.019 0.000 1.059 34 W CA -0.625 56.721 57.345 0.001 0.000 1.226 34 W CB 1.465 30.913 29.460 -0.021 0.000 1.416 34 W HN -0.445 7.735 8.180 -0.000 0.000 0.505 35 V N 3.189 123.276 119.914 0.288 0.000 2.588 35 V HA 0.471 4.613 4.120 0.036 0.000 0.304 35 V C -0.624 175.593 176.094 0.205 0.000 1.042 35 V CA -1.125 61.292 62.300 0.194 0.000 0.877 35 V CB 1.771 33.660 31.823 0.111 0.000 0.996 35 V HN 0.291 8.481 8.190 -0.000 0.000 0.425 36 V N 3.730 123.745 119.914 0.168 0.000 2.439 36 V HA 0.723 4.864 4.120 0.036 0.000 0.282 36 V C 0.264 176.431 176.094 0.121 0.000 1.039 36 V CA 0.310 62.703 62.300 0.154 0.000 0.913 36 V CB 1.597 33.505 31.823 0.143 0.000 0.983 36 V HN 0.986 9.176 8.190 -0.000 0.000 0.460 37 S N 2.955 118.715 115.700 0.101 0.000 2.998 37 S HA 0.878 5.370 4.470 0.036 0.000 0.321 37 S C -0.708 173.897 174.600 0.008 0.000 1.171 37 S CA 0.087 58.314 58.200 0.044 0.000 0.882 37 S CB 1.668 64.871 63.200 0.005 0.000 1.301 37 S HN 1.063 9.373 8.310 -0.000 0.000 0.629 38 A N 0.542 123.318 122.820 -0.073 0.000 2.301 38 A HA 0.760 5.102 4.320 0.036 0.000 0.312 38 A C 1.045 178.501 177.584 -0.213 0.000 1.182 38 A CA 0.109 52.062 52.037 -0.139 0.000 0.826 38 A CB 0.637 19.493 19.000 -0.240 0.000 1.134 38 A HN 1.296 9.446 8.150 -0.000 0.000 0.501 39 A N 1.283 123.939 122.820 -0.274 0.000 1.978 39 A HA -0.163 4.178 4.320 0.036 0.000 0.220 39 A C 1.699 178.991 177.584 -0.487 0.000 1.170 39 A CA 1.791 53.523 52.037 -0.508 0.000 0.636 39 A CB -0.931 17.434 19.000 -1.059 0.000 0.810 39 A HN 1.076 9.226 8.150 -0.000 0.000 0.448 40 H N -2.506 116.396 119.070 -0.279 0.000 2.556 40 H HA 0.043 4.620 4.556 0.035 0.000 0.268 40 H C 1.152 176.528 175.328 0.080 0.000 0.996 40 H CA 1.081 57.118 56.048 -0.018 0.000 1.157 40 H CB -0.584 29.253 29.762 0.124 0.000 1.355 40 H HN 0.392 8.672 8.280 -0.000 0.000 0.597 41 c N 1.053 119.511 118.600 -0.236 0.000 2.697 41 c HA 0.096 4.688 4.570 0.036 0.000 0.267 41 c C 0.752 174.923 174.090 0.135 0.000 1.278 41 c CA -0.728 55.586 56.329 -0.026 0.000 1.708 41 c CB -2.161 40.266 42.510 -0.138 0.000 1.860 41 c HN 0.554 8.784 8.230 -0.000 0.000 0.589 42 Y N 3.053 123.338 120.300 -0.024 0.000 2.811 42 Y HA 0.160 4.734 4.550 0.039 0.000 0.334 42 Y C 0.374 176.288 175.900 0.023 0.000 1.247 42 Y CA 1.069 59.169 58.100 -0.000 0.000 1.526 42 Y CB 0.146 38.584 38.460 -0.038 0.000 1.284 42 Y HN 0.280 8.560 8.280 -0.000 0.000 0.586 43 K N 3.415 123.240 120.400 -0.958 0.000 2.561 43 K HA 0.221 4.563 4.320 0.036 0.000 0.254 43 K C 0.562 176.627 176.600 -0.892 0.000 0.942 43 K CA 0.016 55.861 56.287 -0.735 0.000 0.818 43 K CB 1.438 33.740 32.500 -0.329 0.000 1.306 43 K HN 0.701 8.951 8.250 -0.000 0.000 0.435 44 S N 3.430 118.764 115.700 -0.611 0.000 2.380 44 S HA -0.229 4.263 4.470 0.036 0.000 0.229 44 S C 0.544 175.028 174.600 -0.194 0.000 1.043 44 S CA 0.949 58.977 58.200 -0.287 0.000 1.038 44 S CB -0.513 62.643 63.200 -0.073 0.000 0.872 44 S HN 0.729 9.039 8.310 -0.000 0.000 0.456 45 R N -0.847 119.547 120.500 -0.178 0.000 2.673 45 R HA 0.848 5.210 4.340 0.036 0.000 0.281 45 R C -1.697 174.536 176.300 -0.112 0.000 0.991 45 R CA -0.943 55.085 56.100 -0.120 0.000 0.896 45 R CB 2.122 32.372 30.300 -0.084 0.000 1.201 45 R HN 0.134 8.404 8.270 -0.000 0.000 0.457 46 V N 0.683 120.546 119.914 -0.085 0.000 3.120 46 V HA 0.359 4.500 4.120 0.036 0.000 0.303 46 V C -1.357 174.690 176.094 -0.079 0.000 1.238 46 V CA -0.748 61.518 62.300 -0.056 0.000 1.008 46 V CB 2.341 34.161 31.823 -0.004 0.000 1.064 46 V HN 0.966 9.156 8.190 -0.000 0.000 0.434 47 E N 3.650 123.789 120.200 -0.100 0.000 2.146 47 E HA 0.568 4.939 4.350 0.036 0.000 0.282 47 E C -1.318 175.183 176.600 -0.165 0.000 0.989 47 E CA -0.497 55.825 56.400 -0.129 0.000 0.799 47 E CB 1.720 31.318 29.700 -0.169 0.000 1.088 47 E HN 0.590 8.950 8.360 -0.000 0.000 0.397 48 V N 5.992 125.837 119.914 -0.116 0.000 2.406 48 V HA 0.294 4.436 4.120 0.036 0.000 0.272 48 V C 0.216 176.263 176.094 -0.078 0.000 1.043 48 V CA -0.391 61.849 62.300 -0.098 0.000 0.915 48 V CB 0.990 32.786 31.823 -0.045 0.000 0.988 48 V HN 0.663 8.853 8.190 -0.000 0.000 0.466 49 R N 5.177 125.606 120.500 -0.118 0.000 2.239 49 R HA 0.602 4.964 4.340 0.036 0.000 0.332 49 R C -1.278 175.077 176.300 0.091 0.000 0.988 49 R CA -0.602 55.468 56.100 -0.051 0.000 0.859 49 R CB 1.088 31.180 30.300 -0.346 0.000 1.148 49 R HN 0.491 8.761 8.270 -0.000 0.000 0.482 50 L N 0.373 121.706 121.223 0.183 0.000 2.358 50 L HA 0.539 4.901 4.340 0.036 0.000 0.268 50 L C 1.351 178.346 176.870 0.207 0.000 1.032 50 L CA -0.133 54.815 54.840 0.180 0.000 0.805 50 L CB 1.324 43.471 42.059 0.147 0.000 1.253 50 L HN 0.813 9.043 8.230 -0.000 0.000 0.452 51 G N -0.317 108.623 108.800 0.234 0.000 2.225 51 G HA2 -0.202 3.780 3.960 0.036 0.000 0.267 51 G HA3 -0.202 3.780 3.960 0.036 0.000 0.267 51 G C 0.112 175.213 174.900 0.336 0.000 1.024 51 G CA -0.154 45.105 45.100 0.265 0.000 0.784 51 G HN 0.476 8.766 8.290 -0.000 0.000 0.507 52 E N -1.393 119.021 120.200 0.357 0.000 2.242 52 E HA 0.555 4.927 4.350 0.036 0.000 0.275 52 E C 0.701 177.581 176.600 0.467 0.000 1.002 52 E CA -0.540 56.056 56.400 0.327 0.000 0.841 52 E CB 1.713 31.466 29.700 0.089 0.000 1.109 52 E HN 0.457 8.817 8.360 -0.000 0.000 0.394 53 H N 1.224 120.432 119.070 0.230 0.000 2.027 53 H HA 0.134 4.712 4.556 0.036 0.000 0.209 53 H C -0.123 175.370 175.328 0.275 0.000 0.903 53 H CA 0.138 56.280 56.048 0.155 0.000 1.078 53 H CB 0.560 30.201 29.762 -0.203 0.000 1.248 53 H HN 0.289 8.569 8.280 -0.000 0.000 0.432 54 N N 1.812 120.541 118.700 0.047 0.000 2.485 54 N HA 0.079 4.840 4.740 0.036 0.000 0.243 54 N C 0.962 176.410 175.510 -0.103 0.000 0.987 54 N CA -0.126 52.904 53.050 -0.033 0.000 0.940 54 N CB 0.498 38.997 38.487 0.020 0.000 1.122 54 N HN 0.619 8.999 8.380 -0.000 0.000 0.509 55 I N 0.083 120.463 120.570 -0.317 0.000 3.241 55 I HA 0.018 4.210 4.170 0.036 0.000 0.280 55 I C 0.828 176.820 176.117 -0.208 0.000 1.320 55 I CA 0.667 61.711 61.300 -0.427 0.000 1.413 55 I CB 0.025 37.503 38.000 -0.870 0.000 1.060 55 I HN 0.054 8.264 8.210 -0.000 0.000 0.500 56 K N 1.064 121.391 120.400 -0.121 0.000 2.360 56 K HA 0.386 4.728 4.320 0.036 0.000 0.196 56 K C 0.105 176.695 176.600 -0.016 0.000 1.049 56 K CA 0.248 56.501 56.287 -0.056 0.000 1.049 56 K CB 1.339 33.812 32.500 -0.043 0.000 0.881 56 K HN 0.194 8.444 8.250 -0.000 0.000 0.542 57 V N 1.988 121.896 119.914 -0.009 0.000 2.540 57 V HA 0.211 4.353 4.120 0.036 0.000 0.302 57 V C -0.143 175.963 176.094 0.020 0.000 1.035 57 V CA -0.818 61.488 62.300 0.011 0.000 0.873 57 V CB 1.875 33.708 31.823 0.017 0.000 0.992 57 V HN 0.017 8.207 8.190 -0.000 0.000 0.428 58 T N 4.187 118.749 114.554 0.013 0.000 2.834 58 T HA 0.156 4.528 4.350 0.036 0.000 0.298 58 T C 0.881 175.574 174.700 -0.012 0.000 0.966 58 T CA 0.124 62.219 62.100 -0.008 0.000 1.141 58 T CB 0.737 69.586 68.868 -0.031 0.000 0.905 58 T HN 0.827 9.067 8.240 -0.000 0.000 0.535 59 E N 1.353 121.540 120.200 -0.021 0.000 2.465 59 E HA 0.296 4.668 4.350 0.036 0.000 0.209 59 E C 1.610 178.162 176.600 -0.080 0.000 0.951 59 E CA 0.120 56.512 56.400 -0.014 0.000 0.997 59 E CB 0.546 30.279 29.700 0.055 0.000 1.025 59 E HN 0.900 9.260 8.360 -0.000 0.000 0.500 60 G N 1.459 110.180 108.800 -0.131 0.000 2.175 60 G HA2 -0.303 3.679 3.960 0.036 0.000 0.244 60 G HA3 -0.303 3.679 3.960 0.036 0.000 0.244 60 G C 1.015 175.747 174.900 -0.280 0.000 0.982 60 G CA 0.639 45.641 45.100 -0.164 0.000 0.641 60 G HN 0.364 8.654 8.290 -0.000 0.000 0.527 61 S N -0.864 114.595 115.700 -0.402 0.000 2.559 61 S HA 0.465 4.956 4.470 0.036 0.000 0.226 61 S C 0.390 174.806 174.600 -0.306 0.000 1.000 61 S CA 0.438 58.181 58.200 -0.761 0.000 0.948 61 S CB 0.784 63.101 63.200 -1.471 0.000 0.870 61 S HN 0.468 8.778 8.310 -0.000 0.000 0.497 62 E N 1.815 121.903 120.200 -0.186 0.000 2.349 62 E HA 0.520 4.892 4.350 0.036 0.000 0.265 62 E C -0.495 176.017 176.600 -0.147 0.000 1.064 62 E CA -0.146 56.195 56.400 -0.098 0.000 0.886 62 E CB 0.525 30.155 29.700 -0.116 0.000 1.036 62 E HN 0.336 8.696 8.360 -0.000 0.000 0.413 63 Q N 1.441 121.246 119.800 0.008 0.000 2.292 63 Q HA 0.364 4.726 4.340 0.036 0.000 0.270 63 Q C -1.339 174.829 176.000 0.280 0.000 1.024 63 Q CA -0.622 55.200 55.803 0.032 0.000 0.768 63 Q CB 1.260 30.035 28.738 0.061 0.000 1.250 63 Q HN 0.374 8.644 8.270 -0.000 0.000 0.447 64 F N 3.644 123.579 119.950 -0.025 0.000 2.361 64 F HA 0.533 5.081 4.527 0.036 0.000 0.364 64 F C -0.002 175.778 175.800 -0.034 0.000 1.117 64 F CA -1.178 56.802 58.000 -0.034 0.000 1.071 64 F CB 0.610 39.586 39.000 -0.039 0.000 1.188 64 F HN 0.344 8.644 8.300 -0.000 0.000 0.464 65 I N 2.632 123.281 120.570 0.131 0.000 2.466 65 I HA 0.269 4.460 4.170 0.036 0.000 0.289 65 I C -0.076 176.037 176.117 -0.006 0.000 1.026 65 I CA -0.822 60.505 61.300 0.046 0.000 1.078 65 I CB 2.274 40.286 38.000 0.020 0.000 1.249 65 I HN 0.474 8.684 8.210 -0.000 0.000 0.429 66 S N 3.671 119.359 115.700 -0.020 0.000 2.584 66 S HA 0.415 4.907 4.470 0.036 0.000 0.273 66 S C 0.244 174.804 174.600 -0.067 0.000 1.311 66 S CA -0.778 57.395 58.200 -0.046 0.000 1.034 66 S CB 1.318 64.494 63.200 -0.039 0.000 0.939 66 S HN 0.684 8.994 8.310 -0.000 0.000 0.513 67 S N 1.490 117.142 115.700 -0.079 0.000 2.593 67 S HA 0.358 4.850 4.470 0.036 0.000 0.269 67 S C 0.944 175.487 174.600 -0.096 0.000 1.334 67 S CA -0.155 57.985 58.200 -0.100 0.000 1.015 67 S CB 0.963 64.108 63.200 -0.091 0.000 0.912 67 S HN 1.194 9.504 8.310 -0.000 0.000 0.541 68 S N 1.044 116.670 115.700 -0.123 0.000 2.575 68 S HA 0.373 4.865 4.470 0.036 0.000 0.230 68 S C 0.339 174.893 174.600 -0.077 0.000 1.062 68 S CA -0.645 57.495 58.200 -0.099 0.000 0.913 68 S CB -0.079 63.047 63.200 -0.122 0.000 0.837 68 S HN 0.774 9.084 8.310 -0.000 0.000 0.487 69 R N 0.192 120.635 120.500 -0.096 0.000 2.626 69 R HA 0.702 5.064 4.340 0.036 0.000 0.274 69 R C -2.141 174.172 176.300 0.022 0.000 1.031 69 R CA -0.567 55.521 56.100 -0.020 0.000 0.898 69 R CB 2.589 32.886 30.300 -0.005 0.000 1.222 69 R HN 0.097 8.367 8.270 -0.000 0.000 0.455 70 V N 4.192 124.177 119.914 0.118 0.000 2.482 70 V HA 0.500 4.641 4.120 0.036 0.000 0.295 70 V C -0.558 175.734 176.094 0.330 0.000 1.026 70 V CA -0.594 61.823 62.300 0.194 0.000 0.856 70 V CB 1.718 33.602 31.823 0.101 0.000 1.001 70 V HN 0.602 8.792 8.190 -0.000 0.000 0.424 71 I N 4.947 125.716 120.570 0.331 0.000 2.411 71 I HA 0.523 4.715 4.170 0.036 0.000 0.284 71 I C 0.336 176.670 176.117 0.361 0.000 1.012 71 I CA -0.534 60.965 61.300 0.332 0.000 1.119 71 I CB 1.442 39.645 38.000 0.339 0.000 1.261 71 I HN 0.480 8.690 8.210 -0.000 0.000 0.448 72 R N 3.190 123.801 120.500 0.184 0.000 2.560 72 R HA 0.266 4.628 4.340 0.036 0.000 0.270 72 R C 0.288 176.577 176.300 -0.019 0.000 1.074 72 R CA -0.792 55.330 56.100 0.036 0.000 1.140 72 R CB 0.660 30.859 30.300 -0.168 0.000 1.073 72 R HN 0.523 8.793 8.270 -0.000 0.000 0.527 73 H N 4.494 123.306 119.070 -0.430 0.000 2.928 73 H HA 0.001 4.579 4.556 0.038 0.000 0.338 73 H C -1.455 173.652 175.328 -0.368 0.000 1.047 73 H CA -1.242 54.269 56.048 -0.896 0.000 1.435 73 H CB 1.244 30.365 29.762 -1.067 0.000 1.428 73 H HN 0.402 8.682 8.280 -0.000 0.000 0.590 74 P HA -0.133 4.287 4.420 -0.000 0.000 0.221 74 P C 0.057 177.343 177.300 -0.024 0.000 1.145 74 P CA 1.342 64.310 63.100 -0.220 0.000 0.795 74 P CB 0.259 31.820 31.700 -0.232 0.000 0.775 75 N N -1.854 116.965 118.700 0.198 0.000 2.251 75 N HA 0.011 4.773 4.740 0.036 0.000 0.217 75 N C 0.031 175.642 175.510 0.168 0.000 1.124 75 N CA -0.578 52.603 53.050 0.219 0.000 0.843 75 N CB -0.249 38.398 38.487 0.268 0.000 1.024 75 N HN 0.087 8.467 8.380 -0.000 0.000 0.501 76 Y N 2.139 122.458 120.300 0.031 0.000 2.620 76 Y HA 0.046 4.616 4.550 0.032 0.000 0.330 76 Y C 0.025 175.907 175.900 -0.031 0.000 1.186 76 Y CA -0.276 57.799 58.100 -0.042 0.000 1.467 76 Y CB 0.594 39.016 38.460 -0.063 0.000 1.262 76 Y HN -0.194 8.086 8.280 -0.000 0.000 0.550 77 S N 4.298 119.614 115.700 -0.641 0.000 2.733 77 S HA 0.289 4.781 4.470 0.036 0.000 0.307 77 S C 0.651 174.730 174.600 -0.870 0.000 1.127 77 S CA -0.159 57.696 58.200 -0.575 0.000 1.097 77 S CB 0.182 63.216 63.200 -0.277 0.000 1.003 77 S HN 0.885 9.195 8.310 -0.000 0.000 0.477 78 S N 4.667 119.846 115.700 -0.867 0.000 2.402 78 S HA -0.170 4.322 4.470 0.036 0.000 0.229 78 S C 1.744 176.171 174.600 -0.289 0.000 1.021 78 S CA 1.215 59.079 58.200 -0.560 0.000 0.974 78 S CB -0.976 62.084 63.200 -0.234 0.000 0.800 78 S HN 1.008 9.318 8.310 -0.000 0.000 0.484 79 Y N 3.862 124.003 120.300 -0.265 0.000 2.274 79 Y HA 0.001 4.571 4.550 0.034 0.000 0.290 79 Y C 1.471 177.219 175.900 -0.253 0.000 1.145 79 Y CA 1.314 59.289 58.100 -0.208 0.000 1.203 79 Y CB -1.081 37.284 38.460 -0.159 0.000 0.984 79 Y HN 0.601 8.881 8.280 -0.000 0.000 0.533 80 N N 0.651 118.626 118.700 -1.208 0.000 2.235 80 N HA 0.189 4.950 4.740 0.036 0.000 0.231 80 N C -0.194 174.855 175.510 -0.767 0.000 1.177 80 N CA 0.279 52.690 53.050 -1.065 0.000 0.874 80 N CB -0.090 37.636 38.487 -1.270 0.000 1.097 80 N HN 0.371 8.751 8.380 -0.000 0.000 0.518 81 I N 0.261 120.472 120.570 -0.599 0.000 6.272 81 I HA -0.298 3.894 4.170 0.036 0.000 0.126 81 I C -0.717 175.297 176.117 -0.170 0.000 1.619 81 I CA 0.562 61.654 61.300 -0.347 0.000 2.452 81 I CB -1.650 36.038 38.000 -0.519 0.000 3.064 81 I HN 0.387 8.597 8.210 -0.000 0.000 0.279 82 D N 2.543 122.817 120.400 -0.209 0.000 2.225 82 D HA 0.256 4.918 4.640 0.036 0.000 0.249 82 D C 0.731 177.064 176.300 0.054 0.000 1.052 82 D CA -0.039 53.920 54.000 -0.068 0.000 0.909 82 D CB 0.622 41.339 40.800 -0.137 0.000 1.186 82 D HN 0.258 8.628 8.370 -0.000 0.000 0.431 83 N N 2.429 121.188 118.700 0.099 0.000 2.714 83 N HA -0.232 4.530 4.740 0.036 0.000 0.253 83 N C -0.959 174.539 175.510 -0.020 0.000 1.024 83 N CA 0.449 53.501 53.050 0.004 0.000 0.726 83 N CB -0.919 37.479 38.487 -0.148 0.000 0.908 83 N HN 0.488 8.868 8.380 -0.000 0.000 0.542 84 D N 1.105 121.550 120.400 0.075 0.000 2.688 84 D HA 0.391 5.052 4.640 0.036 0.000 0.228 84 D C 0.019 176.260 176.300 -0.099 0.000 1.116 84 D CA -0.003 54.043 54.000 0.077 0.000 1.023 84 D CB -0.219 40.726 40.800 0.243 0.000 1.100 84 D HN 0.505 8.875 8.370 -0.000 0.000 0.487 85 I N 1.358 121.760 120.570 -0.280 0.000 2.769 85 I HA 0.482 4.674 4.170 0.036 0.000 0.298 85 I C -1.492 174.541 176.117 -0.140 0.000 1.128 85 I CA -0.914 60.241 61.300 -0.241 0.000 1.031 85 I CB 1.796 39.511 38.000 -0.474 0.000 1.235 85 I HN 0.104 8.314 8.210 -0.000 0.000 0.423 86 M N 7.128 126.773 119.600 0.074 0.000 2.569 86 M HA 0.543 5.045 4.480 0.036 0.000 0.279 86 M C -2.364 174.125 176.300 0.316 0.000 1.253 86 M CA -0.645 54.794 55.300 0.232 0.000 0.867 86 M CB 2.359 35.018 32.600 0.097 0.000 1.727 86 M HN 0.521 8.811 8.290 -0.000 0.000 0.467 87 L N 3.870 125.319 121.223 0.375 0.000 2.365 87 L HA 0.641 5.003 4.340 0.036 0.000 0.273 87 L C -1.256 175.838 176.870 0.374 0.000 1.000 87 L CA -0.694 54.340 54.840 0.324 0.000 0.819 87 L CB 2.234 44.375 42.059 0.136 0.000 1.284 87 L HN 0.666 8.896 8.230 -0.000 0.000 0.418 88 I N 3.309 124.073 120.570 0.323 0.000 2.406 88 I HA 0.356 4.548 4.170 0.036 0.000 0.290 88 I C -0.330 175.734 176.117 -0.088 0.000 0.999 88 I CA -0.616 60.759 61.300 0.124 0.000 1.124 88 I CB 1.989 40.016 38.000 0.045 0.000 1.289 88 I HN 0.480 8.690 8.210 -0.000 0.000 0.441 89 K N 7.086 127.224 120.400 -0.436 0.000 2.185 89 K HA 0.556 4.898 4.320 0.036 0.000 0.269 89 K C -0.881 175.428 176.600 -0.486 0.000 0.987 89 K CA -0.609 55.097 56.287 -0.968 0.000 0.865 89 K CB 1.120 32.769 32.500 -1.419 0.000 1.090 89 K HN 0.560 8.810 8.250 -0.000 0.000 0.450 90 L N 3.432 124.406 121.223 -0.415 0.000 2.397 90 L HA 0.049 4.411 4.340 0.036 0.000 0.271 90 L C 1.703 178.447 176.870 -0.209 0.000 1.148 90 L CA -0.259 54.444 54.840 -0.228 0.000 0.825 90 L CB 1.339 43.306 42.059 -0.154 0.000 1.117 90 L HN 0.871 9.101 8.230 -0.000 0.000 0.456 91 S N 1.343 116.960 115.700 -0.137 0.000 2.447 91 S HA -0.035 4.457 4.470 0.036 0.000 0.233 91 S C 0.515 175.063 174.600 -0.086 0.000 1.006 91 S CA 0.593 58.730 58.200 -0.106 0.000 0.957 91 S CB -0.045 63.112 63.200 -0.072 0.000 0.773 91 S HN 0.662 8.972 8.310 -0.000 0.000 0.507 92 K N 1.483 121.838 120.400 -0.076 0.000 2.469 92 K HA 0.487 4.828 4.320 0.036 0.000 0.254 92 K C -3.209 173.359 176.600 -0.053 0.000 0.939 92 K CA -2.499 53.756 56.287 -0.053 0.000 0.812 92 K CB 2.054 34.536 32.500 -0.031 0.000 1.301 92 K HN -0.003 8.247 8.250 -0.000 0.000 0.433 93 P HA 0.047 4.467 4.420 -0.000 0.000 0.271 93 P C -0.947 176.349 177.300 -0.007 0.000 1.216 93 P CA -0.238 62.846 63.100 -0.026 0.000 0.776 93 P CB 0.942 32.634 31.700 -0.012 0.000 0.881 94 A N 3.092 125.916 122.820 0.006 0.000 2.340 94 A HA 0.414 4.755 4.320 0.036 0.000 0.268 94 A C 0.346 177.947 177.584 0.028 0.000 1.100 94 A CA -0.186 51.866 52.037 0.025 0.000 0.803 94 A CB -0.259 18.766 19.000 0.043 0.000 1.043 94 A HN 0.502 8.652 8.150 -0.000 0.000 0.488 95 T N 3.457 118.028 114.554 0.029 0.000 2.749 95 T HA 0.380 4.752 4.350 0.036 0.000 0.295 95 T C 0.127 174.845 174.700 0.030 0.000 0.936 95 T CA 0.066 62.180 62.100 0.023 0.000 1.060 95 T CB -0.135 68.743 68.868 0.017 0.000 0.904 95 T HN 0.405 8.645 8.240 -0.000 0.000 0.500 96 L N 5.504 126.742 121.223 0.024 0.000 2.360 96 L HA 0.375 4.737 4.340 0.036 0.000 0.276 96 L C 0.634 177.501 176.870 -0.005 0.000 1.121 96 L CA -0.439 54.414 54.840 0.023 0.000 0.845 96 L CB -0.015 42.060 42.059 0.025 0.000 1.143 96 L HN 0.764 8.994 8.230 -0.000 0.000 0.452 97 N N -0.199 118.486 118.700 -0.025 0.000 3.633 97 N HA 0.135 4.897 4.740 0.036 0.000 0.344 97 N C 0.561 175.965 175.510 -0.176 0.000 1.627 97 N CA -0.078 52.912 53.050 -0.099 0.000 0.754 97 N CB -0.007 38.412 38.487 -0.113 0.000 2.450 97 N HN 0.324 8.704 8.380 -0.000 0.000 0.592 98 T N -3.798 110.521 114.554 -0.392 0.000 3.055 98 T HA 0.043 4.415 4.350 0.036 0.000 0.265 98 T C 0.505 174.908 174.700 -0.494 0.000 1.111 98 T CA 1.064 62.872 62.100 -0.486 0.000 1.118 98 T CB -0.548 67.906 68.868 -0.691 0.000 0.909 98 T HN 0.445 8.685 8.240 -0.000 0.000 0.501 99 Y N 0.509 120.715 120.300 -0.157 0.000 2.498 99 Y HA 0.545 5.116 4.550 0.036 0.000 0.259 99 Y C 0.687 176.588 175.900 0.001 0.000 1.086 99 Y CA -1.116 56.865 58.100 -0.199 0.000 1.287 99 Y CB 0.524 38.763 38.460 -0.368 0.000 1.146 99 Y HN 0.056 8.336 8.280 -0.000 0.000 0.523 100 V N 2.289 122.281 119.914 0.130 0.000 2.443 100 V HA 0.495 4.637 4.120 0.036 0.000 0.293 100 V C -0.729 175.422 176.094 0.094 0.000 1.021 100 V CA -0.743 61.635 62.300 0.129 0.000 0.848 100 V CB 1.636 33.532 31.823 0.122 0.000 0.998 100 V HN 0.012 8.202 8.190 -0.000 0.000 0.424 101 Q N 5.068 124.941 119.800 0.120 0.000 2.377 101 Q HA 0.501 4.863 4.340 0.036 0.000 0.279 101 Q C -2.895 173.196 176.000 0.151 0.000 1.049 101 Q CA -1.635 54.235 55.803 0.112 0.000 0.825 101 Q CB 3.714 32.514 28.738 0.103 0.000 1.401 101 Q HN 0.412 8.682 8.270 -0.000 0.000 0.404 102 P HA 0.260 4.681 4.420 -0.000 0.000 0.279 102 P C -0.657 176.704 177.300 0.101 0.000 1.252 102 P CA -0.444 62.732 63.100 0.127 0.000 0.811 102 P CB 1.381 33.138 31.700 0.095 0.000 1.035 103 V N 1.161 121.113 119.914 0.064 0.000 2.547 103 V HA 0.622 4.764 4.120 0.036 0.000 0.299 103 V C -0.055 176.022 176.094 -0.028 0.000 1.040 103 V CA -0.884 61.377 62.300 -0.065 0.000 0.913 103 V CB 1.183 32.813 31.823 -0.322 0.000 0.992 103 V HN 0.800 8.990 8.190 -0.000 0.000 0.449 104 A N 6.484 129.283 122.820 -0.035 0.000 2.407 104 A HA 0.589 4.931 4.320 0.036 0.000 0.248 104 A C -0.137 177.441 177.584 -0.010 0.000 1.082 104 A CA -0.322 51.707 52.037 -0.013 0.000 0.785 104 A CB 0.098 19.091 19.000 -0.012 0.000 1.020 104 A HN 0.910 9.060 8.150 -0.000 0.000 0.489 105 L N 2.822 124.049 121.223 0.007 0.000 2.439 105 L HA 0.334 4.696 4.340 0.036 0.000 0.261 105 L C -1.671 175.209 176.870 0.017 0.000 1.153 105 L CA -1.810 53.044 54.840 0.023 0.000 0.808 105 L CB 0.721 42.798 42.059 0.031 0.000 1.126 105 L HN 0.548 8.778 8.230 -0.000 0.000 0.460 106 P HA 0.030 4.450 4.420 -0.000 0.000 0.271 106 P C -0.067 177.238 177.300 0.010 0.000 1.216 106 P CA -0.263 62.845 63.100 0.015 0.000 0.776 106 P CB 1.095 32.810 31.700 0.024 0.000 0.881 107 S N 0.948 116.646 115.700 -0.003 0.000 2.503 107 S HA 0.138 4.630 4.470 0.036 0.000 0.217 107 S C 0.778 175.372 174.600 -0.010 0.000 0.999 107 S CA 0.222 58.419 58.200 -0.005 0.000 0.914 107 S CB -0.405 62.789 63.200 -0.009 0.000 0.782 107 S HN 0.738 9.048 8.310 -0.000 0.000 0.520 108 S N -0.782 114.908 115.700 -0.016 0.000 2.636 108 S HA 0.523 5.014 4.470 0.036 0.000 0.268 108 S C -1.012 173.566 174.600 -0.037 0.000 1.159 108 S CA -0.967 57.218 58.200 -0.025 0.000 0.815 108 S CB 0.525 63.707 63.200 -0.030 0.000 1.130 108 S HN 0.261 8.571 8.310 -0.000 0.000 0.471 109 c N 2.507 121.078 118.600 -0.049 0.000 2.499 109 c HA 0.800 5.392 4.570 0.036 0.000 0.386 109 c C 1.282 175.310 174.090 -0.102 0.000 1.293 109 c CA -0.044 56.240 56.329 -0.074 0.000 1.884 109 c CB -0.621 41.846 42.510 -0.071 0.000 2.509 109 c HN 0.995 9.225 8.230 -0.000 0.000 0.566 110 A N 7.093 129.824 122.820 -0.149 0.000 2.450 110 A HA 0.537 4.879 4.320 0.036 0.000 0.255 110 A C -1.509 175.966 177.584 -0.181 0.000 1.096 110 A CA -0.603 51.335 52.037 -0.164 0.000 0.778 110 A CB -0.151 18.727 19.000 -0.204 0.000 1.031 110 A HN 0.786 8.936 8.150 -0.000 0.000 0.494 111 P HA 0.380 4.800 4.420 -0.000 0.000 0.276 111 P C -0.089 177.141 177.300 -0.116 0.000 1.252 111 P CA -0.191 62.846 63.100 -0.105 0.000 0.802 111 P CB 0.862 32.520 31.700 -0.070 0.000 1.035 112 A N 0.470 123.239 122.820 -0.085 0.000 2.531 112 A HA 0.415 4.756 4.320 0.036 0.000 0.236 112 A C 1.420 178.965 177.584 -0.065 0.000 1.062 112 A CA 0.855 52.849 52.037 -0.072 0.000 0.760 112 A CB -1.372 17.610 19.000 -0.031 0.000 0.995 112 A HN 0.935 9.085 8.150 -0.000 0.000 0.501 113 G N 1.321 110.080 108.800 -0.070 0.000 2.213 113 G HA2 -0.201 3.780 3.960 0.036 0.000 0.236 113 G HA3 -0.201 3.780 3.960 0.036 0.000 0.236 113 G C 0.478 175.341 174.900 -0.062 0.000 0.991 113 G CA 0.357 45.424 45.100 -0.056 0.000 0.629 113 G HN 1.231 9.521 8.290 -0.000 0.000 0.517 114 T N 2.128 116.632 114.554 -0.084 0.000 2.853 114 T HA 0.463 4.835 4.350 0.036 0.000 0.298 114 T C 0.437 175.091 174.700 -0.077 0.000 0.978 114 T CA 0.541 62.591 62.100 -0.082 0.000 1.152 114 T CB 1.154 69.954 68.868 -0.112 0.000 0.914 114 T HN 0.385 8.625 8.240 -0.000 0.000 0.539 115 M N 4.392 123.963 119.600 -0.047 0.000 2.180 115 M HA 0.400 4.901 4.480 0.036 0.000 0.358 115 M C -0.833 175.451 176.300 -0.027 0.000 1.233 115 M CA -0.302 54.982 55.300 -0.028 0.000 1.114 115 M CB -0.441 32.161 32.600 0.004 0.000 1.594 115 M HN 0.741 9.031 8.290 -0.000 0.000 0.467 116 c N 1.249 119.833 118.600 -0.026 0.000 3.235 116 c HA 0.873 5.464 4.570 0.036 0.000 0.351 116 c C -0.325 173.772 174.090 0.012 0.000 1.520 116 c CA -0.752 55.564 56.329 -0.021 0.000 1.474 116 c CB 2.387 44.863 42.510 -0.056 0.000 2.019 116 c HN 0.800 9.030 8.230 -0.000 0.000 0.446 117 T N 0.815 115.377 114.554 0.014 0.000 2.848 117 T HA 0.602 4.974 4.350 0.036 0.000 0.285 117 T C -1.088 173.616 174.700 0.007 0.000 0.995 117 T CA -0.250 61.872 62.100 0.036 0.000 0.970 117 T CB 1.560 70.468 68.868 0.068 0.000 0.976 117 T HN 0.640 8.880 8.240 -0.000 0.000 0.441 118 V N 3.507 123.415 119.914 -0.009 0.000 2.680 118 V HA 0.924 5.066 4.120 0.036 0.000 0.309 118 V C -0.751 175.312 176.094 -0.051 0.000 1.052 118 V CA -0.318 61.975 62.300 -0.012 0.000 0.908 118 V CB 1.932 33.758 31.823 0.006 0.000 1.001 118 V HN 1.101 9.291 8.190 -0.000 0.000 0.431 119 S N 3.886 119.545 115.700 -0.068 0.000 2.618 119 S HA 1.045 5.537 4.470 0.036 0.000 0.277 119 S C -0.362 174.103 174.600 -0.224 0.000 1.138 119 S CA -0.159 57.926 58.200 -0.191 0.000 0.844 119 S CB 1.807 64.861 63.200 -0.244 0.000 1.127 119 S HN 2.056 10.366 8.310 -0.000 0.000 0.474 120 G N -0.470 108.092 108.800 -0.397 0.000 2.313 120 G HA2 0.383 4.365 3.960 0.036 0.000 0.296 120 G HA3 0.383 4.365 3.960 0.036 0.000 0.296 120 G C -1.512 173.088 174.900 -0.500 0.000 1.356 120 G CA -0.761 44.104 45.100 -0.393 0.000 0.833 120 G HN 0.643 8.933 8.290 -0.000 0.000 0.552 121 W N 1.240 122.462 121.300 -0.129 0.000 2.926 121 W HA 0.420 5.101 4.660 0.035 0.000 0.419 121 W C 0.992 177.438 176.519 -0.122 0.000 0.993 121 W CA -0.168 57.026 57.345 -0.251 0.000 2.025 121 W CB 0.863 29.954 29.460 -0.616 0.000 1.152 121 W HN 0.808 8.988 8.180 -0.000 0.000 0.659 122 G N 0.891 109.780 108.800 0.149 0.000 2.621 122 G HA2 0.057 4.038 3.960 0.036 0.000 0.271 122 G HA3 0.057 4.038 3.960 0.036 0.000 0.271 122 G C 0.216 175.174 174.900 0.098 0.000 1.236 122 G CA -0.641 44.557 45.100 0.163 0.000 0.958 122 G HN 0.045 8.335 8.290 -0.000 0.000 0.512 123 N N -0.808 117.948 118.700 0.094 0.000 2.353 123 N HA -0.005 4.757 4.740 0.036 0.000 0.248 123 N C 1.407 176.944 175.510 0.046 0.000 1.240 123 N CA 0.929 54.019 53.050 0.065 0.000 0.862 123 N CB 0.629 39.154 38.487 0.063 0.000 1.086 123 N HN 0.611 8.991 8.380 -0.000 0.000 0.453 124 T N -1.060 113.514 114.554 0.033 0.000 2.990 124 T HA 0.068 4.440 4.350 0.036 0.000 0.250 124 T C 0.859 175.575 174.700 0.026 0.000 1.041 124 T CA -0.148 61.965 62.100 0.022 0.000 1.010 124 T CB 0.293 69.168 68.868 0.012 0.000 1.003 124 T HN 0.472 8.712 8.240 -0.000 0.000 0.499 125 M N 1.401 121.019 119.600 0.029 0.000 2.576 125 M HA -0.119 4.383 4.480 0.036 0.000 0.200 125 M C 0.072 176.386 176.300 0.023 0.000 0.487 125 M CA 0.501 55.818 55.300 0.028 0.000 0.553 125 M CB -3.037 29.581 32.600 0.032 0.000 2.042 125 M HN 0.592 8.882 8.290 -0.000 0.000 0.758 126 S N -0.744 114.969 115.700 0.020 0.000 2.541 126 S HA 0.646 5.137 4.470 0.036 0.000 0.280 126 S C 0.923 175.532 174.600 0.016 0.000 1.112 126 S CA 0.132 58.343 58.200 0.018 0.000 0.925 126 S CB 1.746 64.957 63.200 0.018 0.000 1.067 126 S HN 0.446 8.756 8.310 -0.000 0.000 0.479 127 S N 1.983 117.692 115.700 0.015 0.000 2.522 127 S HA -0.028 4.464 4.470 0.036 0.000 0.227 127 S C 1.258 175.867 174.600 0.014 0.000 0.986 127 S CA 1.156 59.364 58.200 0.013 0.000 0.929 127 S CB -0.624 62.583 63.200 0.012 0.000 0.769 127 S HN 0.965 9.275 8.310 -0.000 0.000 0.529 128 T N -1.956 112.607 114.554 0.015 0.000 3.084 128 T HA 0.644 5.016 4.350 0.036 0.000 0.270 128 T C 0.232 174.943 174.700 0.019 0.000 1.008 128 T CA 0.069 62.179 62.100 0.017 0.000 0.900 128 T CB 0.387 69.265 68.868 0.017 0.000 1.084 128 T HN 0.453 8.693 8.240 -0.000 0.000 0.538 129 A N 1.657 124.487 122.820 0.017 0.000 2.277 129 A HA 0.547 4.889 4.320 0.036 0.000 0.318 129 A C -0.504 177.087 177.584 0.012 0.000 1.339 129 A CA -0.602 51.444 52.037 0.015 0.000 0.875 129 A CB 0.378 19.385 19.000 0.012 0.000 1.158 129 A HN 0.240 8.390 8.150 -0.000 0.000 0.514 130 D N 2.980 123.387 120.400 0.011 0.000 2.344 130 D HA 0.044 4.706 4.640 0.036 0.000 0.253 130 D C 1.376 177.683 176.300 0.012 0.000 1.255 130 D CA -0.056 53.952 54.000 0.012 0.000 0.894 130 D CB 0.882 41.690 40.800 0.014 0.000 1.067 130 D HN 0.643 9.013 8.370 -0.000 0.000 0.492 131 K N 2.753 123.167 120.400 0.024 0.000 2.360 131 K HA -0.115 4.227 4.320 0.036 0.000 0.201 131 K C 0.765 177.434 176.600 0.116 0.000 1.046 131 K CA 0.621 56.935 56.287 0.044 0.000 0.945 131 K CB 0.115 32.646 32.500 0.052 0.000 0.750 131 K HN 0.149 8.399 8.250 -0.000 0.000 0.464 132 N N 1.241 119.985 118.700 0.074 0.000 2.494 132 N HA -0.021 4.741 4.740 0.036 0.000 0.182 132 N C -0.357 175.230 175.510 0.129 0.000 1.076 132 N CA 0.741 53.827 53.050 0.061 0.000 0.908 132 N CB 0.195 38.670 38.487 -0.019 0.000 0.967 132 N HN 0.326 8.706 8.380 -0.000 0.000 0.449 133 K N 1.064 121.498 120.400 0.057 0.000 2.240 133 K HA 0.192 4.534 4.320 0.036 0.000 0.271 133 K C -0.523 175.929 176.600 -0.248 0.000 1.018 133 K CA -0.941 55.254 56.287 -0.154 0.000 0.874 133 K CB 1.877 34.294 32.500 -0.138 0.000 1.098 133 K HN -0.130 8.120 8.250 -0.000 0.000 0.458 134 L N 3.812 124.762 121.223 -0.454 0.000 2.706 134 L HA -0.150 4.211 4.340 0.036 0.000 0.282 134 L C -0.275 176.310 176.870 -0.474 0.000 1.219 134 L CA 1.236 55.602 54.840 -0.790 0.000 0.935 134 L CB 0.037 41.681 42.059 -0.691 0.000 1.204 134 L HN 0.494 8.724 8.230 -0.000 0.000 0.491 135 Q N 4.403 123.913 119.800 -0.484 0.000 2.235 135 Q HA 0.404 4.766 4.340 0.036 0.000 0.256 135 Q C -0.727 175.022 176.000 -0.417 0.000 0.951 135 Q CA -0.346 55.245 55.803 -0.353 0.000 0.890 135 Q CB 1.852 30.443 28.738 -0.246 0.000 1.279 135 Q HN 0.702 8.972 8.270 -0.000 0.000 0.444 136 c N 1.950 120.199 118.600 -0.586 0.000 2.614 136 c HA 0.812 5.404 4.570 0.036 0.000 0.320 136 c C -0.777 172.878 174.090 -0.725 0.000 1.200 136 c CA -0.583 55.322 56.329 -0.707 0.000 1.700 136 c CB 1.562 43.513 42.510 -0.932 0.000 2.275 136 c HN 0.774 9.004 8.230 -0.000 0.000 0.492 137 L N 3.526 124.577 121.223 -0.286 0.000 2.565 137 L HA 0.499 4.861 4.340 0.036 0.000 0.261 137 L C -1.407 175.548 176.870 0.141 0.000 0.932 137 L CA -0.098 54.750 54.840 0.013 0.000 0.878 137 L CB 1.548 43.628 42.059 0.036 0.000 1.333 137 L HN 0.630 8.860 8.230 -0.000 0.000 0.409 138 N N 5.935 124.790 118.700 0.259 0.000 2.419 138 N HA 0.613 5.375 4.740 0.036 0.000 0.264 138 N C -0.856 174.786 175.510 0.219 0.000 1.031 138 N CA -0.053 53.120 53.050 0.205 0.000 0.951 138 N CB 1.430 40.039 38.487 0.202 0.000 1.101 138 N HN 0.702 9.082 8.380 -0.000 0.000 0.488 139 I N -0.885 119.741 120.570 0.094 0.000 2.582 139 I HA 0.648 4.839 4.170 0.036 0.000 0.292 139 I C -2.882 173.162 176.117 -0.121 0.000 1.066 139 I CA -2.423 58.858 61.300 -0.032 0.000 1.053 139 I CB 3.204 41.178 38.000 -0.043 0.000 1.241 139 I HN 0.165 8.375 8.210 -0.000 0.000 0.421 140 P HA 0.419 4.839 4.420 -0.000 0.000 0.288 140 P C -0.468 176.743 177.300 -0.148 0.000 1.267 140 P CA -0.374 62.624 63.100 -0.169 0.000 0.815 140 P CB 1.947 33.542 31.700 -0.176 0.000 0.989 141 I N 2.886 123.387 120.570 -0.115 0.000 2.556 141 I HA 0.070 4.262 4.170 0.036 0.000 0.284 141 I C 0.922 177.008 176.117 -0.053 0.000 1.114 141 I CA -0.125 61.123 61.300 -0.087 0.000 1.418 141 I CB 0.099 37.959 38.000 -0.234 0.000 1.394 141 I HN 0.145 8.355 8.210 -0.000 0.000 0.552 142 L N 5.479 126.712 121.223 0.017 0.000 2.399 142 L HA 0.312 4.674 4.340 0.036 0.000 0.265 142 L C 0.701 177.592 176.870 0.035 0.000 1.089 142 L CA -0.543 54.301 54.840 0.007 0.000 0.802 142 L CB 1.449 43.514 42.059 0.010 0.000 1.180 142 L HN 0.680 8.910 8.230 -0.000 0.000 0.454 143 S N 0.036 115.749 115.700 0.022 0.000 2.593 143 S HA -0.016 4.476 4.470 0.036 0.000 0.269 143 S C 0.839 175.489 174.600 0.082 0.000 1.334 143 S CA -0.276 57.955 58.200 0.052 0.000 1.015 143 S CB 0.494 63.715 63.200 0.036 0.000 0.912 143 S HN 0.580 8.890 8.310 -0.000 0.000 0.541 144 Y N 2.721 123.036 120.300 0.025 0.000 2.165 144 Y HA -0.181 4.392 4.550 0.038 0.000 0.286 144 Y C 2.647 178.566 175.900 0.031 0.000 1.155 144 Y CA 2.335 60.459 58.100 0.039 0.000 1.164 144 Y CB -0.974 37.506 38.460 0.033 0.000 0.978 144 Y HN 0.885 9.165 8.280 -0.000 0.000 0.513 145 S N -0.600 115.083 115.700 -0.028 0.000 2.368 145 S HA -0.205 4.286 4.470 0.036 0.000 0.225 145 S C 1.733 176.244 174.600 -0.148 0.000 1.030 145 S CA 1.497 59.633 58.200 -0.106 0.000 0.999 145 S CB -0.619 62.587 63.200 0.011 0.000 0.844 145 S HN 0.495 8.805 8.310 -0.000 0.000 0.459 146 D N 0.816 121.160 120.400 -0.095 0.000 2.117 146 D HA -0.034 4.628 4.640 0.036 0.000 0.198 146 D C 2.159 178.378 176.300 -0.134 0.000 0.982 146 D CA 0.945 54.889 54.000 -0.093 0.000 0.828 146 D CB -0.834 39.934 40.800 -0.054 0.000 0.967 146 D HN 0.478 8.848 8.370 -0.000 0.000 0.464 147 c N 0.989 119.504 118.600 -0.141 0.000 2.436 147 c HA -0.104 4.488 4.570 0.036 0.000 0.277 147 c C 2.452 176.442 174.090 -0.166 0.000 1.241 147 c CA 0.930 57.189 56.329 -0.117 0.000 1.721 147 c CB -1.215 41.249 42.510 -0.076 0.000 2.043 147 c HN 0.373 8.603 8.230 -0.000 0.000 0.472 148 N N 0.307 118.785 118.700 -0.371 0.000 2.244 148 N HA -0.123 4.638 4.740 0.036 0.000 0.183 148 N C 1.439 176.842 175.510 -0.179 0.000 1.016 148 N CA 1.289 54.151 53.050 -0.314 0.000 0.866 148 N CB -0.562 37.583 38.487 -0.569 0.000 0.980 148 N HN 0.682 9.062 8.380 -0.000 0.000 0.430 149 N N -0.332 118.256 118.700 -0.186 0.000 2.166 149 N HA -0.056 4.706 4.740 0.036 0.000 0.186 149 N C 1.554 176.954 175.510 -0.183 0.000 1.019 149 N CA 0.991 53.956 53.050 -0.142 0.000 0.856 149 N CB 0.061 38.477 38.487 -0.119 0.000 0.993 149 N HN 0.147 8.527 8.380 -0.000 0.000 0.426 150 S N -0.275 115.262 115.700 -0.272 0.000 2.387 150 S HA -0.029 4.463 4.470 0.036 0.000 0.226 150 S C -0.096 174.089 174.600 -0.691 0.000 1.026 150 S CA 0.946 58.834 58.200 -0.520 0.000 0.972 150 S CB 0.038 62.819 63.200 -0.699 0.000 0.814 150 S HN 0.323 8.633 8.310 -0.000 0.000 0.477 151 Y N 0.745 120.969 120.300 -0.128 0.000 2.658 151 Y HA 0.400 4.972 4.550 0.037 0.000 0.362 151 Y C -2.937 172.934 175.900 -0.049 0.000 1.017 151 Y CA -3.302 54.741 58.100 -0.096 0.000 1.134 151 Y CB -0.135 38.300 38.460 -0.042 0.000 1.144 151 Y HN 0.004 8.284 8.280 -0.000 0.000 0.655 152 P HA -0.028 4.392 4.420 -0.000 0.000 0.255 152 P C 1.073 178.414 177.300 0.068 0.000 1.161 152 P CA 1.960 65.080 63.100 0.033 0.000 0.768 152 P CB 0.327 32.037 31.700 0.018 0.000 0.746 153 G N 3.366 112.208 108.800 0.070 0.000 2.189 153 G HA2 -0.349 3.633 3.960 0.036 0.000 0.267 153 G HA3 -0.349 3.633 3.960 0.036 0.000 0.267 153 G C 0.721 175.681 174.900 0.100 0.000 0.975 153 G CA 0.454 45.608 45.100 0.090 0.000 0.644 153 G HN 0.503 8.793 8.290 -0.000 0.000 0.537 154 M N -0.043 119.630 119.600 0.121 0.000 2.371 154 M HA 0.344 4.846 4.480 0.036 0.000 0.246 154 M C 0.237 176.645 176.300 0.180 0.000 1.103 154 M CA 0.331 55.697 55.300 0.111 0.000 1.010 154 M CB 0.465 33.141 32.600 0.126 0.000 1.457 154 M HN 0.047 8.337 8.290 -0.000 0.000 0.486 155 I N 1.749 122.441 120.570 0.203 0.000 2.315 155 I HA 0.207 4.399 4.170 0.036 0.000 0.291 155 I C 0.852 177.133 176.117 0.273 0.000 1.006 155 I CA -0.078 61.373 61.300 0.251 0.000 1.265 155 I CB 0.593 38.716 38.000 0.205 0.000 1.387 155 I HN 0.155 8.365 8.210 -0.000 0.000 0.475 156 T N 2.364 117.043 114.554 0.207 0.000 2.910 156 T HA 0.235 4.607 4.350 0.036 0.000 0.279 156 T C 1.306 176.083 174.700 0.127 0.000 0.989 156 T CA -0.708 61.476 62.100 0.140 0.000 0.968 156 T CB 1.121 70.036 68.868 0.079 0.000 1.135 156 T HN 0.595 8.835 8.240 -0.000 0.000 0.562 157 N N 0.472 119.201 118.700 0.048 0.000 2.381 157 N HA -0.068 4.694 4.740 0.036 0.000 0.182 157 N C 1.492 177.012 175.510 0.016 0.000 1.025 157 N CA 1.103 54.154 53.050 0.002 0.000 0.888 157 N CB -0.614 37.841 38.487 -0.053 0.000 0.965 157 N HN 0.751 9.131 8.380 -0.000 0.000 0.438 158 A N -0.104 122.745 122.820 0.049 0.000 2.337 158 A HA 0.379 4.721 4.320 0.036 0.000 0.227 158 A C 0.666 178.372 177.584 0.203 0.000 1.259 158 A CA -0.291 51.803 52.037 0.096 0.000 0.870 158 A CB -0.190 18.929 19.000 0.198 0.000 0.927 158 A HN 0.278 8.428 8.150 -0.000 0.000 0.497 159 M N -0.737 118.979 119.600 0.193 0.000 2.658 159 M HA 0.708 5.210 4.480 0.036 0.000 0.295 159 M C -1.068 175.393 176.300 0.268 0.000 1.248 159 M CA -0.849 54.558 55.300 0.178 0.000 0.843 159 M CB 2.511 35.215 32.600 0.173 0.000 1.749 159 M HN 0.353 8.643 8.290 -0.000 0.000 0.464 160 F N -0.973 119.048 119.950 0.119 0.000 2.650 160 F HA 0.710 5.258 4.527 0.034 0.000 0.310 160 F C -1.726 174.135 175.800 0.101 0.000 1.112 160 F CA -1.376 56.688 58.000 0.106 0.000 0.986 160 F CB 0.436 39.492 39.000 0.092 0.000 1.285 160 F HN 0.525 8.825 8.300 -0.000 0.000 0.440 161 c N 2.816 121.594 118.600 0.297 0.000 2.398 161 c HA 0.980 5.572 4.570 0.036 0.000 0.364 161 c C 0.319 174.615 174.090 0.343 0.000 1.219 161 c CA 0.306 56.745 56.329 0.183 0.000 2.312 161 c CB 0.468 43.024 42.510 0.076 0.000 2.428 161 c HN 1.154 9.384 8.230 -0.000 0.000 0.564 162 A N 1.781 124.776 122.820 0.292 0.000 2.547 162 A HA 0.929 5.271 4.320 0.036 0.000 0.297 162 A C -0.177 177.455 177.584 0.079 0.000 1.056 162 A CA 0.400 52.537 52.037 0.167 0.000 0.688 162 A CB 1.122 20.197 19.000 0.125 0.000 1.282 162 A HN 2.141 10.291 8.150 -0.000 0.000 0.400 163 G N -0.191 108.516 108.800 -0.155 0.000 2.225 163 G HA2 0.362 4.344 3.960 0.036 0.000 0.203 163 G HA3 0.362 4.344 3.960 0.036 0.000 0.203 163 G C -1.669 172.854 174.900 -0.627 0.000 1.335 163 G CA -0.212 44.731 45.100 -0.262 0.000 1.183 163 G HN 1.387 9.677 8.290 -0.000 0.000 0.488 164 Y N 0.389 120.720 120.300 0.050 0.000 2.354 164 Y HA 0.562 5.134 4.550 0.037 0.000 0.330 164 Y C 1.329 177.238 175.900 0.015 0.000 1.011 164 Y CA -0.845 57.273 58.100 0.029 0.000 1.099 164 Y CB 1.833 40.311 38.460 0.029 0.000 1.179 164 Y HN 0.423 8.703 8.280 -0.000 0.000 0.442 165 L N 1.338 122.625 121.223 0.107 0.000 2.265 165 L HA -0.142 4.220 4.340 0.036 0.000 0.215 165 L C 1.037 177.941 176.870 0.057 0.000 1.117 165 L CA 1.326 56.193 54.840 0.045 0.000 0.782 165 L CB -0.113 41.949 42.059 0.005 0.000 0.914 165 L HN 0.697 8.927 8.230 -0.000 0.000 0.441 166 E N 0.158 120.415 120.200 0.096 0.000 2.427 166 E HA 0.184 4.556 4.350 0.036 0.000 0.196 166 E C 1.093 177.727 176.600 0.057 0.000 1.028 166 E CA 0.542 56.979 56.400 0.062 0.000 0.864 166 E CB -0.113 29.619 29.700 0.054 0.000 0.813 166 E HN 0.400 8.760 8.360 -0.000 0.000 0.514 167 G N -0.924 107.930 108.800 0.091 0.000 2.796 167 G HA2 0.079 4.061 3.960 0.036 0.000 0.571 167 G HA3 0.079 4.061 3.960 0.036 0.000 0.571 167 G C 0.793 175.726 174.900 0.055 0.000 1.370 167 G CA -0.348 44.798 45.100 0.077 0.000 0.856 167 G HN 0.894 9.184 8.290 -0.000 0.000 0.538 168 G N -1.464 107.365 108.800 0.049 0.000 2.258 168 G HA2 -0.146 3.836 3.960 0.036 0.000 0.233 168 G HA3 -0.146 3.836 3.960 0.036 0.000 0.233 168 G C 0.248 175.165 174.900 0.029 0.000 1.006 168 G CA 1.440 46.552 45.100 0.021 0.000 0.620 168 G HN 1.448 9.738 8.290 -0.000 0.000 0.511 169 K N 0.543 120.990 120.400 0.079 0.000 2.541 169 K HA 0.618 4.960 4.320 0.036 0.000 0.250 169 K C -1.474 175.253 176.600 0.212 0.000 0.950 169 K CA -0.667 55.697 56.287 0.129 0.000 0.805 169 K CB 2.386 34.943 32.500 0.095 0.000 1.166 169 K HN 0.199 8.449 8.250 -0.000 0.000 0.430 170 D N 0.468 120.962 120.400 0.157 0.000 2.755 170 D HA 0.128 4.789 4.640 0.036 0.000 0.277 170 D C -1.038 175.336 176.300 0.123 0.000 1.261 170 D CA -0.325 53.769 54.000 0.156 0.000 0.759 170 D CB 1.308 42.186 40.800 0.129 0.000 1.279 170 D HN 0.380 8.750 8.370 -0.000 0.000 0.420 171 S N -0.352 115.430 115.700 0.135 0.000 2.707 171 S HA 0.798 5.290 4.470 0.036 0.000 0.276 171 S C -0.019 174.626 174.600 0.074 0.000 1.179 171 S CA -0.505 57.761 58.200 0.110 0.000 0.992 171 S CB 1.472 64.768 63.200 0.161 0.000 1.030 171 S HN 0.756 9.066 8.310 -0.000 0.000 0.554 172 c N -0.521 118.124 118.600 0.076 0.000 3.316 172 c HA 0.568 5.159 4.570 0.036 0.000 0.360 172 c C -1.047 173.104 174.090 0.102 0.000 1.560 172 c CA -0.464 55.912 56.329 0.079 0.000 1.229 172 c CB 0.974 43.530 42.510 0.077 0.000 1.823 172 c HN 1.036 9.266 8.230 -0.000 0.000 0.440 173 Q N 0.410 120.276 119.800 0.110 0.000 2.428 173 Q HA 0.421 4.783 4.340 0.036 0.000 0.276 173 Q C 1.096 177.197 176.000 0.169 0.000 1.059 173 Q CA 2.217 58.105 55.803 0.141 0.000 0.923 173 Q CB 0.256 29.070 28.738 0.127 0.000 1.283 173 Q HN 1.498 9.768 8.270 -0.000 0.000 0.447 174 G N 1.429 110.353 108.800 0.207 0.000 2.317 174 G HA2 -0.266 3.716 3.960 0.036 0.000 0.227 174 G HA3 -0.266 3.716 3.960 0.036 0.000 0.227 174 G C 0.570 175.669 174.900 0.332 0.000 1.042 174 G CA 0.286 45.561 45.100 0.291 0.000 0.623 174 G HN 0.656 8.946 8.290 -0.000 0.000 0.509 175 D N 1.154 121.683 120.400 0.214 0.000 2.346 175 D HA 0.205 4.867 4.640 0.036 0.000 0.206 175 D C 1.336 177.726 176.300 0.149 0.000 1.001 175 D CA 0.748 54.851 54.000 0.172 0.000 0.871 175 D CB 0.061 40.931 40.800 0.116 0.000 0.943 175 D HN 0.374 8.744 8.370 -0.000 0.000 0.518 176 S N -0.242 115.551 115.700 0.154 0.000 2.599 176 S HA 0.224 4.716 4.470 0.036 0.000 0.303 176 S C 1.578 176.200 174.600 0.036 0.000 1.267 176 S CA 0.938 59.225 58.200 0.144 0.000 1.055 176 S CB 0.668 64.025 63.200 0.262 0.000 0.790 176 S HN 0.500 8.810 8.310 -0.000 0.000 0.500 177 G N 2.271 111.084 108.800 0.021 0.000 2.225 177 G HA2 -0.201 3.781 3.960 0.036 0.000 0.254 177 G HA3 -0.201 3.781 3.960 0.036 0.000 0.254 177 G C 0.461 175.397 174.900 0.059 0.000 0.988 177 G CA 0.039 45.132 45.100 -0.012 0.000 0.625 177 G HN 1.154 9.444 8.290 -0.000 0.000 0.527 178 G N 0.884 109.741 108.800 0.095 0.000 2.651 178 G HA2 0.563 4.545 3.960 0.036 0.000 0.260 178 G HA3 0.563 4.545 3.960 0.036 0.000 0.260 178 G C -1.784 173.199 174.900 0.137 0.000 1.216 178 G CA -0.086 45.081 45.100 0.111 0.000 0.913 178 G HN 0.403 8.693 8.290 -0.000 0.000 0.535 179 P HA 0.367 4.787 4.420 -0.000 0.000 0.284 179 P C -0.952 176.411 177.300 0.106 0.000 1.258 179 P CA -0.472 62.720 63.100 0.154 0.000 0.824 179 P CB 2.052 33.901 31.700 0.247 0.000 1.038 180 V N 2.976 122.934 119.914 0.073 0.000 2.357 180 V HA 0.175 4.316 4.120 0.036 0.000 0.281 180 V C 0.126 176.233 176.094 0.022 0.000 1.015 180 V CA -0.637 61.661 62.300 -0.004 0.000 0.827 180 V CB 1.777 33.546 31.823 -0.090 0.000 1.018 180 V HN 0.267 8.457 8.190 -0.000 0.000 0.432 181 V N 3.956 123.876 119.914 0.009 0.000 2.427 181 V HA 0.477 4.619 4.120 0.036 0.000 0.286 181 V C -0.116 175.966 176.094 -0.021 0.000 1.034 181 V CA -0.341 61.948 62.300 -0.019 0.000 0.893 181 V CB 1.606 33.404 31.823 -0.041 0.000 0.982 181 V HN 0.943 9.133 8.190 -0.000 0.000 0.452 182 c N 3.607 122.186 118.600 -0.034 0.000 2.364 182 c HA 0.441 5.033 4.570 0.036 0.000 0.324 182 c C 0.688 174.756 174.090 -0.037 0.000 1.234 182 c CA -1.215 55.089 56.329 -0.042 0.000 1.417 182 c CB 0.027 42.493 42.510 -0.073 0.000 2.101 182 c HN 1.077 9.307 8.230 -0.000 0.000 0.466 183 N N 1.700 120.384 118.700 -0.026 0.000 2.725 183 N HA -0.171 4.591 4.740 0.036 0.000 0.251 183 N C 0.958 176.455 175.510 -0.021 0.000 1.031 183 N CA 0.846 53.884 53.050 -0.021 0.000 0.720 183 N CB -0.893 37.578 38.487 -0.027 0.000 0.930 183 N HN 1.560 9.940 8.380 -0.000 0.000 0.543 184 G N -0.853 107.934 108.800 -0.022 0.000 2.153 184 G HA2 -0.326 3.655 3.960 0.036 0.000 0.252 184 G HA3 -0.326 3.655 3.960 0.036 0.000 0.252 184 G C -0.286 174.585 174.900 -0.047 0.000 0.994 184 G CA 0.846 45.928 45.100 -0.030 0.000 0.698 184 G HN 0.617 8.907 8.290 -0.000 0.000 0.521 185 E N -1.292 118.878 120.200 -0.049 0.000 2.340 185 E HA 0.526 4.898 4.350 0.036 0.000 0.273 185 E C -0.794 175.779 176.600 -0.044 0.000 0.891 185 E CA -1.256 55.117 56.400 -0.045 0.000 0.757 185 E CB 2.043 31.728 29.700 -0.026 0.000 1.231 185 E HN 0.124 8.484 8.360 -0.000 0.000 0.439 186 L N 3.162 124.366 121.223 -0.031 0.000 2.385 186 L HA 0.049 4.411 4.340 0.036 0.000 0.285 186 L C 0.774 177.683 176.870 0.065 0.000 1.125 186 L CA 0.600 55.443 54.840 0.006 0.000 0.890 186 L CB 0.080 42.151 42.059 0.020 0.000 1.251 186 L HN 0.503 8.733 8.230 -0.000 0.000 0.445 187 Q N 3.110 122.954 119.800 0.074 0.000 2.339 187 Q HA 0.332 4.694 4.340 0.036 0.000 0.205 187 Q C 0.620 176.816 176.000 0.326 0.000 0.925 187 Q CA 0.692 56.564 55.803 0.116 0.000 0.898 187 Q CB 0.888 29.616 28.738 -0.016 0.000 1.013 187 Q HN 0.769 9.039 8.270 -0.000 0.000 0.504 188 G N -0.555 108.432 108.800 0.312 0.000 2.694 188 G HA2 0.541 4.523 3.960 0.036 0.000 0.290 188 G HA3 0.541 4.523 3.960 0.036 0.000 0.290 188 G C -1.556 173.469 174.900 0.208 0.000 1.386 188 G CA -0.369 44.934 45.100 0.337 0.000 0.872 188 G HN -0.073 8.217 8.290 -0.000 0.000 0.475 189 V N 0.460 120.499 119.914 0.208 0.000 2.577 189 V HA 0.329 4.471 4.120 0.036 0.000 0.303 189 V C 0.200 176.445 176.094 0.253 0.000 1.042 189 V CA -0.747 61.671 62.300 0.196 0.000 0.872 189 V CB 1.725 33.632 31.823 0.140 0.000 0.998 189 V HN 0.663 8.853 8.190 -0.000 0.000 0.423 190 V N 3.858 123.937 119.914 0.275 0.000 2.506 190 V HA 0.046 4.188 4.120 0.036 0.000 0.296 190 V C 1.154 177.296 176.094 0.079 0.000 1.004 190 V CA 1.413 63.817 62.300 0.173 0.000 1.150 190 V CB 0.653 32.578 31.823 0.170 0.000 0.911 190 V HN 1.089 9.279 8.190 -0.000 0.000 0.476 191 S N 5.088 120.734 115.700 -0.090 0.000 3.142 191 S HA 0.343 4.834 4.470 0.036 0.000 0.223 191 S C 0.108 174.811 174.600 0.172 0.000 0.939 191 S CA 0.142 58.431 58.200 0.148 0.000 0.826 191 S CB 0.488 63.779 63.200 0.153 0.000 0.823 191 S HN 0.891 9.201 8.310 -0.000 0.000 0.612 192 W N -0.171 120.964 121.300 -0.276 0.000 2.871 192 W HA 0.627 5.307 4.660 0.034 0.000 0.416 192 W C -0.413 175.949 176.519 -0.261 0.000 1.108 192 W CA -0.380 56.815 57.345 -0.250 0.000 1.179 192 W CB 0.256 29.567 29.460 -0.248 0.000 1.479 192 W HN 0.690 8.870 8.180 -0.000 0.000 0.598 193 G N -0.566 108.340 108.800 0.178 0.000 2.339 193 G HA2 0.333 4.315 3.960 0.036 0.000 0.302 193 G HA3 0.333 4.315 3.960 0.036 0.000 0.302 193 G C -2.810 172.399 174.900 0.515 0.000 1.425 193 G CA -1.207 43.907 45.100 0.023 0.000 0.899 193 G HN 0.619 8.909 8.290 -0.000 0.000 0.619 194 Y N 1.248 121.699 120.300 0.251 0.000 2.353 194 Y HA 0.451 5.023 4.550 0.036 0.000 0.340 194 Y C 1.206 177.195 175.900 0.149 0.000 0.972 194 Y CA 0.248 58.489 58.100 0.235 0.000 1.157 194 Y CB 1.515 40.174 38.460 0.332 0.000 1.157 194 Y HN 1.595 9.875 8.280 -0.000 0.000 0.495 195 G N 1.737 110.660 108.800 0.204 0.000 2.645 195 G HA2 -0.250 3.732 3.960 0.036 0.000 0.239 195 G HA3 -0.250 3.732 3.960 0.036 0.000 0.239 195 G C -1.295 173.679 174.900 0.124 0.000 1.331 195 G CA -0.598 44.580 45.100 0.129 0.000 0.890 195 G HN 0.748 9.038 8.290 -0.000 0.000 0.572 196 c N -0.368 118.290 118.600 0.096 0.000 2.516 196 c HA 0.823 5.414 4.570 0.036 0.000 0.338 196 c C 1.078 175.215 174.090 0.079 0.000 1.132 196 c CA 0.920 57.300 56.329 0.085 0.000 1.310 196 c CB 0.421 42.975 42.510 0.072 0.000 1.898 196 c HN 2.700 10.930 8.230 -0.000 0.000 0.452 197 A N 2.293 125.164 122.820 0.085 0.000 2.860 197 A HA -0.156 4.186 4.320 0.036 0.000 0.267 197 A C 0.187 177.815 177.584 0.073 0.000 1.421 197 A CA 1.147 53.234 52.037 0.084 0.000 0.831 197 A CB -1.371 17.672 19.000 0.072 0.000 1.041 197 A HN 0.826 8.976 8.150 -0.000 0.000 0.623 198 E N -0.241 120.004 120.200 0.076 0.000 2.283 198 E HA 0.399 4.771 4.350 0.036 0.000 0.278 198 E C -2.467 174.161 176.600 0.047 0.000 1.027 198 E CA -2.036 54.402 56.400 0.063 0.000 0.843 198 E CB 0.349 30.094 29.700 0.076 0.000 1.062 198 E HN 0.322 8.682 8.360 -0.000 0.000 0.401 199 P HA -0.004 4.416 4.420 -0.000 0.000 0.266 199 P C 0.702 177.996 177.300 -0.010 0.000 1.195 199 P CA 0.851 63.962 63.100 0.019 0.000 0.768 199 P CB 0.459 32.168 31.700 0.015 0.000 0.838 200 G N 2.415 111.193 108.800 -0.036 0.000 2.184 200 G HA2 -0.281 3.701 3.960 0.036 0.000 0.264 200 G HA3 -0.281 3.701 3.960 0.036 0.000 0.264 200 G C 0.104 174.885 174.900 -0.197 0.000 0.975 200 G CA 0.009 45.047 45.100 -0.104 0.000 0.642 200 G HN 0.612 8.902 8.290 -0.000 0.000 0.536 201 N N 1.493 120.125 118.700 -0.113 0.000 2.791 201 N HA 0.422 5.183 4.740 0.036 0.000 0.265 201 N C -2.459 173.075 175.510 0.040 0.000 1.580 201 N CA -0.984 52.002 53.050 -0.106 0.000 0.809 201 N CB 2.113 40.643 38.487 0.072 0.000 1.178 201 N HN 0.271 8.651 8.380 -0.000 0.000 0.499 202 P HA 0.140 4.560 4.420 -0.000 0.000 0.272 202 P C 0.437 177.754 177.300 0.028 0.000 1.240 202 P CA -0.166 62.963 63.100 0.048 0.000 0.791 202 P CB 0.752 32.463 31.700 0.020 0.000 0.978 203 G N -0.103 108.689 108.800 -0.014 0.000 2.483 203 G HA2 0.423 4.405 3.960 0.036 0.000 0.248 203 G HA3 0.423 4.405 3.960 0.036 0.000 0.248 203 G C -0.577 174.012 174.900 -0.518 0.000 1.248 203 G CA -0.386 44.552 45.100 -0.271 0.000 0.838 203 G HN 0.348 8.638 8.290 -0.000 0.000 0.566 204 V N 1.863 121.162 119.914 -1.025 0.000 2.513 204 V HA 0.505 4.647 4.120 0.036 0.000 0.299 204 V C -0.973 174.427 176.094 -1.157 0.000 1.035 204 V CA -0.660 60.985 62.300 -1.092 0.000 0.889 204 V CB 1.054 31.722 31.823 -1.924 0.000 0.988 204 V HN 0.643 8.833 8.190 -0.000 0.000 0.440 205 Y N 1.400 121.297 120.300 -0.672 0.000 2.499 205 Y HA 0.731 5.302 4.550 0.035 0.000 0.347 205 Y C 0.452 176.058 175.900 -0.489 0.000 0.987 205 Y CA -0.953 56.769 58.100 -0.629 0.000 1.044 205 Y CB 1.803 39.693 38.460 -0.950 0.000 1.245 205 Y HN 0.728 9.008 8.280 -0.000 0.000 0.461 206 A N 2.337 125.145 122.820 -0.019 0.000 2.450 206 A HA 0.243 4.584 4.320 0.036 0.000 0.255 206 A C 0.073 177.801 177.584 0.240 0.000 1.096 206 A CA -0.559 51.562 52.037 0.140 0.000 0.778 206 A CB 0.007 19.099 19.000 0.154 0.000 1.031 206 A HN 0.727 8.877 8.150 -0.000 0.000 0.494 207 K N 3.601 124.227 120.400 0.377 0.000 2.171 207 K HA 0.299 4.641 4.320 0.036 0.000 0.274 207 K C 0.743 177.590 176.600 0.413 0.000 1.110 207 K CA -0.356 56.217 56.287 0.476 0.000 0.952 207 K CB 0.085 32.812 32.500 0.378 0.000 1.309 207 K HN 0.506 8.756 8.250 -0.000 0.000 0.414 208 V N 3.167 123.331 119.914 0.418 0.000 2.380 208 V HA -0.377 3.765 4.120 0.036 0.000 0.251 208 V C 2.300 178.555 176.094 0.269 0.000 1.063 208 V CA 2.014 64.554 62.300 0.399 0.000 1.055 208 V CB -1.041 30.947 31.823 0.276 0.000 0.657 208 V HN 1.013 9.203 8.190 -0.000 0.000 0.455 209 c N 0.602 119.291 118.600 0.147 0.000 2.413 209 c HA -0.036 4.555 4.570 0.036 0.000 0.292 209 c C 2.158 176.236 174.090 -0.020 0.000 1.435 209 c CA 0.639 57.001 56.329 0.054 0.000 1.791 209 c CB -1.963 40.554 42.510 0.012 0.000 1.784 209 c HN 0.743 8.973 8.230 -0.000 0.000 0.548 210 I N -4.759 115.726 120.570 -0.142 0.000 4.018 210 I HA 0.449 4.641 4.170 0.036 0.000 0.337 210 I C 0.762 176.611 176.117 -0.447 0.000 1.327 210 I CA -0.012 61.087 61.300 -0.336 0.000 1.100 210 I CB -0.366 37.339 38.000 -0.492 0.000 1.025 210 I HN 0.061 8.271 8.210 -0.000 0.000 0.396 211 F N 1.160 121.186 119.950 0.126 0.000 2.683 211 F HA 0.375 4.918 4.527 0.027 0.000 0.306 211 F C 1.541 177.482 175.800 0.235 0.000 1.102 211 F CA -0.433 57.699 58.000 0.220 0.000 1.244 211 F CB -0.752 38.414 39.000 0.276 0.000 1.029 211 F HN 0.032 8.332 8.300 -0.000 0.000 0.545 212 N N 0.920 119.770 118.700 0.249 0.000 2.094 212 N HA -0.222 4.540 4.740 0.036 0.000 0.191 212 N C 0.881 176.472 175.510 0.136 0.000 1.023 212 N CA 1.792 54.938 53.050 0.160 0.000 0.857 212 N CB -0.139 38.399 38.487 0.085 0.000 1.013 212 N HN 0.237 8.617 8.380 -0.000 0.000 0.426 213 D N -0.068 120.426 120.400 0.158 0.000 2.117 213 D HA -0.146 4.515 4.640 0.036 0.000 0.198 213 D C 1.464 177.858 176.300 0.157 0.000 0.982 213 D CA 0.667 54.744 54.000 0.128 0.000 0.828 213 D CB -0.225 40.653 40.800 0.130 0.000 0.967 213 D HN 0.386 8.756 8.370 -0.000 0.000 0.464 214 W N 1.138 122.501 121.300 0.105 0.000 2.381 214 W HA -0.039 4.627 4.660 0.010 0.000 0.301 214 W C 1.664 178.186 176.519 0.004 0.000 1.205 214 W CA 1.036 58.428 57.345 0.078 0.000 1.285 214 W CB -0.388 29.190 29.460 0.197 0.000 1.133 214 W HN -0.068 8.112 8.180 -0.000 0.000 0.521 215 L N 0.301 121.496 121.223 -0.046 0.000 1.994 215 L HA -0.262 4.100 4.340 0.036 0.000 0.208 215 L C 2.826 179.443 176.870 -0.422 0.000 1.071 215 L CA 2.367 57.001 54.840 -0.344 0.000 0.745 215 L CB -1.588 40.455 42.059 -0.028 0.000 0.892 215 L HN 0.126 8.356 8.230 -0.000 0.000 0.431 216 T N -3.316 111.103 114.554 -0.225 0.000 2.821 216 T HA -0.159 4.213 4.350 0.036 0.000 0.267 216 T C 2.042 176.588 174.700 -0.255 0.000 1.046 216 T CA 1.233 63.201 62.100 -0.219 0.000 1.139 216 T CB -0.581 68.224 68.868 -0.105 0.000 0.871 216 T HN 0.450 8.690 8.240 -0.000 0.000 0.454 217 S N 1.297 116.859 115.700 -0.229 0.000 2.383 217 S HA -0.122 4.370 4.470 0.036 0.000 0.227 217 S C 2.170 176.586 174.600 -0.306 0.000 1.026 217 S CA 1.417 59.496 58.200 -0.201 0.000 0.981 217 S CB -1.430 61.699 63.200 -0.118 0.000 0.818 217 S HN 0.541 8.851 8.310 -0.000 0.000 0.472 218 T N 2.427 116.666 114.554 -0.524 0.000 2.777 218 T HA 0.128 4.500 4.350 0.036 0.000 0.266 218 T C 1.793 176.064 174.700 -0.714 0.000 1.040 218 T CA 1.558 63.276 62.100 -0.638 0.000 1.141 218 T CB -0.378 67.861 68.868 -1.047 0.000 0.868 218 T HN 0.396 8.636 8.240 -0.000 0.000 0.444 219 M N 0.792 119.853 119.600 -0.899 0.000 2.492 219 M HA 0.205 4.707 4.480 0.036 0.000 0.262 219 M C 1.493 177.570 176.300 -0.372 0.000 1.090 219 M CA -0.107 54.562 55.300 -1.051 0.000 1.110 219 M CB -0.390 31.548 32.600 -1.103 0.000 1.407 219 M HN 0.174 8.464 8.290 -0.000 0.000 0.470 220 A N 0.000 122.660 122.820 -0.266 0.000 2.254 220 A HA 0.000 4.342 4.320 0.036 0.000 0.244 220 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 220 A CB 0.000 18.936 19.000 -0.106 0.000 0.831 220 A HN 0.000 8.150 8.150 -0.000 0.000 0.486