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 2xu3_1_A DATA FIRST_RESID 1 DATA SEQUENCE APRSVDWREK GYVTPVKNQG QcGSCWAFSA TGALEGQMFR KTGRLISLSE DATA SEQUENCE QNLVDcSGPQ GNEGcNGGLM DYAFQYVQDN GGLDSEESYP YEATEEScKY DATA SEQUENCE NPKYSVANDT GFVDIPKQEK ALMKAVATVG PISVAIDAGH ESFLFYKEGI DATA SEQUENCE YFEPDcSSED MDHGVLVVGY GFESTESDNN KYWLVKNSWG EEWGMGGYVK DATA SEQUENCE MAKDRRNHcG IASAASYPTV 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 A HA 0.000 4.360 4.320 0.067 0.000 0.244 1 A C 0.000 177.626 177.584 0.070 0.000 1.274 1 A CA 0.000 52.079 52.037 0.070 0.000 0.836 1 A CB 0.000 19.064 19.000 0.106 0.000 0.831 2 P HA 0.199 4.627 4.420 0.014 0.000 0.269 2 P C -0.880 176.495 177.300 0.124 0.000 1.215 2 P CA -0.667 62.456 63.100 0.038 0.000 0.780 2 P CB 0.788 32.451 31.700 -0.061 0.000 0.898 3 R N -1.599 118.951 120.500 0.083 0.000 2.148 3 R HA -0.054 4.370 4.340 0.139 0.000 0.223 3 R C -0.566 175.870 176.300 0.225 0.000 1.088 3 R CA 0.906 57.091 56.100 0.142 0.000 0.985 3 R CB 0.292 30.645 30.300 0.088 0.000 0.880 3 R HN 0.231 8.527 8.270 0.044 0.000 0.451 4 S N -3.516 112.183 115.700 -0.001 0.000 2.549 4 S HA 0.285 4.707 4.470 -0.319 -0.143 0.280 4 S C -1.333 172.938 174.600 -0.548 0.000 1.109 4 S CA -0.786 57.258 58.200 -0.260 0.000 0.905 4 S CB 3.160 66.268 63.200 -0.153 0.000 1.081 4 S HN -0.612 7.657 8.310 -0.038 0.018 0.477 5 V N 1.654 121.052 119.914 -0.861 0.000 2.709 5 V HA 0.392 4.118 4.120 -0.657 0.000 0.308 5 V C -2.087 173.688 176.094 -0.532 0.000 1.062 5 V CA -0.967 60.867 62.300 -0.776 0.000 0.901 5 V CB 4.280 35.527 31.823 -0.961 0.000 1.003 5 V HN 0.490 8.097 8.190 -0.972 0.000 0.425 6 D N 3.882 123.984 120.400 -0.497 0.000 2.375 6 D HA 0.399 5.071 4.640 -0.178 -0.139 0.241 6 D C 0.548 176.664 176.300 -0.307 0.000 1.361 6 D CA -0.667 53.163 54.000 -0.284 0.000 0.995 6 D CB 0.638 41.327 40.800 -0.184 0.000 1.312 6 D HN -0.047 7.974 8.370 -0.583 0.000 0.576 7 W N 5.109 126.335 121.300 -0.124 0.000 2.525 7 W HA -0.276 4.224 4.660 -0.267 0.000 0.259 7 W C 1.147 177.615 176.519 -0.085 0.000 1.253 7 W CA 2.522 59.753 57.345 -0.191 0.000 1.262 7 W CB -0.056 29.246 29.460 -0.264 0.000 1.122 7 W HN 0.660 8.847 8.180 0.011 0.000 0.607 8 R N -2.286 118.288 120.500 0.123 0.000 2.127 8 R HA -0.416 3.985 4.340 0.101 0.000 0.238 8 R C 2.624 178.942 176.300 0.030 0.000 1.134 8 R CA 3.826 59.969 56.100 0.071 0.000 0.975 8 R CB -0.656 29.652 30.300 0.013 0.000 0.865 8 R HN -0.470 8.059 8.270 0.100 -0.199 0.447 9 E N -1.306 118.884 120.200 -0.017 0.000 2.338 9 E HA -0.127 4.210 4.350 -0.021 0.000 0.197 9 E C 0.900 177.518 176.600 0.029 0.000 1.007 9 E CA 1.921 58.305 56.400 -0.027 0.000 0.849 9 E CB -0.554 29.092 29.700 -0.090 0.000 0.774 9 E HN -0.450 7.860 8.360 -0.053 0.018 0.506 10 K N -3.141 117.322 120.400 0.105 0.000 2.358 10 K HA 0.243 4.693 4.320 0.216 0.000 0.200 10 K C -0.346 176.430 176.600 0.293 0.000 1.030 10 K CA -0.888 55.558 56.287 0.265 0.000 1.097 10 K CB 0.881 33.617 32.500 0.394 0.000 0.862 10 K HN -0.670 7.497 8.250 0.112 0.150 0.534 11 G N -2.551 106.286 108.800 0.062 0.000 2.132 11 G HA2 -0.271 3.477 3.960 -0.353 0.000 0.234 11 G HA3 -0.271 3.576 3.960 -0.187 0.000 0.234 11 G C 0.292 174.691 174.900 -0.836 0.000 0.989 11 G CA 0.358 45.277 45.100 -0.303 0.000 0.676 11 G HN -0.524 7.699 8.290 0.075 0.112 0.522 12 Y N -2.618 117.357 120.300 -0.542 0.000 2.511 12 Y HA -0.098 4.006 4.550 -0.744 0.000 0.279 12 Y C -1.398 174.382 175.900 -0.200 0.000 1.157 12 Y CA 0.818 58.662 58.100 -0.427 0.000 1.300 12 Y CB 0.839 39.272 38.460 -0.045 0.000 1.052 12 Y HN -0.716 7.686 8.280 0.204 0.000 0.529 13 V N -3.925 115.996 119.914 0.011 0.000 2.531 13 V HA 0.159 4.331 4.120 0.087 0.000 0.301 13 V C -0.061 176.061 176.094 0.048 0.000 1.034 13 V CA -1.466 60.882 62.300 0.080 0.000 0.865 13 V CB 1.439 33.362 31.823 0.167 0.000 0.995 13 V HN -0.706 7.411 8.190 -0.035 0.052 0.424 14 T N 4.674 119.260 114.554 0.054 0.000 2.813 14 T HA 0.361 4.733 4.350 0.038 0.000 0.297 14 T C -1.351 173.400 174.700 0.085 0.000 1.036 14 T CA -2.462 59.670 62.100 0.054 0.000 1.044 14 T CB -0.647 68.250 68.868 0.048 0.000 0.993 14 T HN 0.244 8.519 8.240 0.057 0.000 0.535 15 P HA -0.086 4.408 4.420 0.123 0.000 0.270 15 P C -0.826 176.533 177.300 0.097 0.000 1.227 15 P CA -0.061 63.098 63.100 0.099 0.000 0.788 15 P CB 0.445 32.190 31.700 0.076 0.000 0.926 16 V N -0.662 119.320 119.914 0.112 0.000 2.673 16 V HA -0.171 3.962 4.120 0.021 0.000 0.303 16 V C 0.630 176.740 176.094 0.028 0.000 1.046 16 V CA 1.408 63.742 62.300 0.057 0.000 1.126 16 V CB -0.818 31.055 31.823 0.082 0.000 0.934 16 V HN 0.306 8.584 8.190 0.146 0.000 0.487 17 K N 6.413 126.799 120.400 -0.023 0.000 2.245 17 K HA 0.224 4.538 4.320 -0.011 0.000 0.234 17 K C -1.757 174.708 176.600 -0.226 0.000 1.021 17 K CA -1.230 55.020 56.287 -0.061 0.000 0.898 17 K CB 2.944 35.486 32.500 0.070 0.000 1.163 17 K HN 0.501 8.721 8.250 -0.049 0.000 0.459 18 N N -1.106 117.422 118.700 -0.286 0.000 2.519 18 N HA 0.274 5.006 4.740 -0.302 -0.173 0.286 18 N C 0.496 175.744 175.510 -0.436 0.000 1.079 18 N CA -0.823 52.053 53.050 -0.290 0.000 0.878 18 N CB 0.920 39.359 38.487 -0.080 0.000 1.375 18 N HN 0.188 8.441 8.380 -0.211 0.000 0.514 19 Q N 3.957 123.356 119.800 -0.667 0.000 2.364 19 Q HA -0.199 3.796 4.340 -0.575 0.000 0.207 19 Q C 1.030 177.091 176.000 0.102 0.000 0.970 19 Q CA 1.412 56.952 55.803 -0.438 0.000 0.888 19 Q CB 0.458 28.973 28.738 -0.371 0.000 0.951 19 Q HN 0.476 8.361 8.270 -0.642 0.000 0.469 20 G N 1.315 110.119 108.800 0.007 0.000 2.566 20 G HA2 -0.458 3.555 3.960 0.089 0.000 0.280 20 G HA3 -0.458 3.485 3.960 -0.029 0.000 0.280 20 G C -0.141 174.751 174.900 -0.013 0.000 1.225 20 G CA 1.261 46.375 45.100 0.023 0.000 0.966 20 G HN -0.042 8.493 8.290 -0.071 -0.288 0.560 21 Q N -0.354 119.446 119.800 -0.001 0.000 2.466 21 Q HA -0.045 4.261 4.340 -0.056 0.000 0.210 21 Q C -0.797 175.206 176.000 0.005 0.000 0.961 21 Q CA 0.470 56.258 55.803 -0.025 0.000 0.953 21 Q CB -0.497 28.223 28.738 -0.030 0.000 1.011 21 Q HN 0.145 8.422 8.270 0.011 0.000 0.516 22 c N -0.286 118.349 118.600 0.057 0.000 2.456 22 c HA 0.216 4.829 4.570 0.071 0.000 0.325 22 c C 0.489 174.656 174.090 0.129 0.000 1.217 22 c CA -1.303 55.084 56.329 0.097 0.000 1.687 22 c CB 1.757 44.349 42.510 0.137 0.000 2.270 22 c HN -0.553 7.643 8.230 0.081 0.083 0.499 23 G N 5.063 113.950 108.800 0.145 0.000 3.316 23 G HA2 0.033 4.196 3.960 0.193 0.000 0.255 23 G HA3 0.033 4.097 3.960 0.173 0.000 0.255 23 G C -1.278 173.789 174.900 0.278 0.000 0.880 23 G CA 0.258 45.474 45.100 0.194 0.000 1.956 23 G HN 0.217 8.502 8.290 0.137 0.087 0.634 24 S N -0.494 115.291 115.700 0.142 0.000 2.602 24 S HA 0.308 4.493 4.470 -0.475 0.000 0.240 24 S C 1.042 175.467 174.600 -0.291 0.000 0.992 24 S CA -1.102 56.975 58.200 -0.204 0.000 0.971 24 S CB -0.647 62.530 63.200 -0.039 0.000 0.855 24 S HN -0.331 8.022 8.310 0.157 0.051 0.481 25 C N -1.237 118.061 119.300 -0.004 0.000 2.391 25 C HA -0.060 4.408 4.460 0.013 0.000 0.276 25 C C 1.832 176.742 174.990 -0.134 0.000 1.217 25 C CA 2.013 61.023 59.018 -0.014 0.000 1.766 25 C CB -1.380 26.383 27.740 0.039 0.000 2.046 25 C HN 0.233 8.484 8.230 0.128 0.055 0.475 26 W N 0.703 121.965 121.300 -0.063 0.000 2.342 26 W HA -0.295 4.249 4.660 -0.194 0.000 0.297 26 W C 1.361 177.781 176.519 -0.165 0.000 1.213 26 W CA 1.130 58.385 57.345 -0.150 0.000 1.251 26 W CB -1.785 27.577 29.460 -0.163 0.000 1.136 26 W HN -0.369 7.885 8.180 0.130 0.004 0.526 27 A N 1.134 123.304 122.820 -1.082 0.000 1.897 27 A HA -0.292 3.588 4.320 -0.733 0.000 0.215 27 A C 1.864 179.057 177.584 -0.652 0.000 1.181 27 A CA 2.664 54.089 52.037 -1.020 0.000 0.620 27 A CB -0.762 17.346 19.000 -1.486 0.000 0.821 27 A HN -0.510 6.479 8.150 -1.749 0.111 0.443 28 F N -1.692 117.978 119.950 -0.467 0.000 2.146 28 F HA -0.176 4.170 4.527 -0.300 0.000 0.298 28 F C 2.598 178.263 175.800 -0.225 0.000 1.096 28 F CA 3.875 61.682 58.000 -0.322 0.000 1.275 28 F CB -0.396 38.411 39.000 -0.320 0.000 1.008 28 F HN -0.558 7.576 8.300 -0.277 0.000 0.480 29 S N 0.403 116.060 115.700 -0.072 0.000 2.359 29 S HA -0.421 4.019 4.470 -0.050 0.000 0.224 29 S C 1.704 176.296 174.600 -0.013 0.000 1.035 29 S CA 3.534 61.695 58.200 -0.065 0.000 1.018 29 S CB -0.571 62.566 63.200 -0.105 0.000 0.876 29 S HN -0.020 8.233 8.310 -0.095 0.000 0.448 30 A N 0.548 123.317 122.820 -0.085 0.000 1.873 30 A HA -0.211 4.174 4.320 0.107 0.000 0.215 30 A C 1.809 179.470 177.584 0.129 0.000 1.186 30 A CA 3.170 55.196 52.037 -0.019 0.000 0.616 30 A CB -0.567 18.267 19.000 -0.276 0.000 0.823 30 A HN -0.232 7.828 8.150 -0.150 0.000 0.442 31 T N -3.064 111.465 114.554 -0.042 0.000 2.833 31 T HA -0.283 4.085 4.350 0.029 0.000 0.269 31 T C 2.146 176.862 174.700 0.027 0.000 1.054 31 T CA 4.186 66.269 62.100 -0.029 0.000 1.135 31 T CB -0.536 68.231 68.868 -0.168 0.000 0.869 31 T HN 0.059 8.206 8.240 -0.155 0.000 0.466 32 G N 1.506 110.322 108.800 0.028 0.000 2.418 32 G HA2 -0.360 3.629 3.960 0.048 0.000 0.217 32 G HA3 -0.360 3.806 3.960 0.048 -0.176 0.217 32 G C 0.234 175.184 174.900 0.084 0.000 1.158 32 G CA 1.734 46.866 45.100 0.053 0.000 0.771 32 G HN -0.093 8.201 8.290 0.006 0.000 0.545 33 A N 2.617 125.516 122.820 0.131 0.000 1.898 33 A HA -0.229 4.142 4.320 0.086 0.000 0.216 33 A C 1.951 179.589 177.584 0.089 0.000 1.181 33 A CA 2.552 54.669 52.037 0.132 0.000 0.620 33 A CB -0.513 18.634 19.000 0.244 0.000 0.819 33 A HN -0.497 7.748 8.150 0.159 0.000 0.442 34 L N -1.578 119.727 121.223 0.136 0.000 2.017 34 L HA -0.523 3.843 4.340 0.042 0.000 0.208 34 L C 2.160 179.067 176.870 0.061 0.000 1.073 34 L CA 3.549 58.443 54.840 0.090 0.000 0.745 34 L CB -0.222 41.923 42.059 0.144 0.000 0.894 34 L HN -0.131 8.225 8.230 0.210 0.000 0.432 35 E N -0.773 119.465 120.200 0.065 0.000 2.097 35 E HA -0.434 3.951 4.350 0.059 0.000 0.196 35 E C 3.030 179.665 176.600 0.058 0.000 1.000 35 E CA 3.457 59.891 56.400 0.057 0.000 0.804 35 E CB -0.447 29.282 29.700 0.048 0.000 0.740 35 E HN 0.307 8.708 8.360 0.069 0.000 0.454 36 G N -1.792 107.045 108.800 0.061 0.000 2.402 36 G HA2 -0.300 3.731 3.960 0.118 0.000 0.216 36 G HA3 -0.300 3.841 3.960 0.091 -0.126 0.216 36 G C 1.509 176.422 174.900 0.021 0.000 1.162 36 G CA 1.850 47.002 45.100 0.086 0.000 0.777 36 G HN -0.398 7.931 8.290 0.063 0.000 0.539 37 Q N 1.319 121.121 119.800 0.003 0.000 2.172 37 Q HA -0.138 4.182 4.340 -0.033 0.000 0.200 37 Q C 2.704 178.682 176.000 -0.035 0.000 0.964 37 Q CA 2.296 58.085 55.803 -0.024 0.000 0.855 37 Q CB -0.570 28.158 28.738 -0.016 0.000 0.918 37 Q HN -0.465 7.811 8.270 0.011 0.000 0.444 38 M N -0.693 118.902 119.600 -0.009 0.000 2.117 38 M HA -0.287 4.177 4.480 -0.027 0.000 0.262 38 M C 1.932 178.202 176.300 -0.050 0.000 1.065 38 M CA 1.750 57.042 55.300 -0.014 0.000 1.114 38 M CB -0.973 31.641 32.600 0.023 0.000 1.361 38 M HN 0.301 8.598 8.290 0.011 0.000 0.408 39 F N 0.937 120.764 119.950 -0.204 0.000 2.134 39 F HA -0.311 4.211 4.527 -0.211 -0.122 0.299 39 F C 2.014 177.577 175.800 -0.394 0.000 1.097 39 F CA 3.603 61.417 58.000 -0.309 0.000 1.264 39 F CB 0.128 38.869 39.000 -0.431 0.000 1.001 39 F HN -0.296 8.052 8.300 0.080 0.000 0.479 40 R N 0.360 120.626 120.500 -0.389 0.000 2.117 40 R HA -0.414 3.726 4.340 -0.333 0.000 0.243 40 R C 1.641 177.805 176.300 -0.227 0.000 1.143 40 R CA 2.987 58.914 56.100 -0.290 0.000 0.968 40 R CB -0.184 30.073 30.300 -0.072 0.000 0.863 40 R HN -0.216 7.885 8.270 -0.282 0.000 0.444 41 K N -2.706 117.584 120.400 -0.184 0.000 2.137 41 K HA -0.057 4.199 4.320 -0.106 0.000 0.202 41 K C 1.423 177.925 176.600 -0.164 0.000 1.052 41 K CA 2.034 58.242 56.287 -0.132 0.000 0.961 41 K CB 0.847 33.300 32.500 -0.079 0.000 0.741 41 K HN -0.452 7.593 8.250 -0.166 0.105 0.452 42 T N -8.386 106.034 114.554 -0.222 0.000 2.959 42 T HA 0.340 4.600 4.350 -0.149 0.000 0.254 42 T C 1.012 175.536 174.700 -0.293 0.000 1.003 42 T CA -0.681 61.301 62.100 -0.196 0.000 0.950 42 T CB 1.637 70.433 68.868 -0.120 0.000 1.090 42 T HN -0.274 7.814 8.240 -0.253 0.000 0.503 43 G N 3.978 112.426 108.800 -0.587 0.000 2.155 43 G HA2 -0.419 3.230 3.960 -0.518 0.000 0.257 43 G HA3 -0.419 2.681 3.960 -1.524 -0.054 0.257 43 G C -0.542 174.096 174.900 -0.435 0.000 0.983 43 G CA 0.619 45.229 45.100 -0.818 0.000 0.676 43 G HN 0.078 7.829 8.290 -0.724 0.104 0.528 44 R N -0.304 120.090 120.500 -0.177 0.000 2.437 44 R HA 0.182 4.614 4.340 0.154 0.000 0.310 44 R C -1.626 174.841 176.300 0.278 0.000 0.955 44 R CA -1.349 54.810 56.100 0.099 0.000 0.851 44 R CB 1.808 32.129 30.300 0.035 0.000 1.161 44 R HN -0.440 7.655 8.270 -0.219 0.044 0.446 45 L N 5.250 126.675 121.223 0.337 0.000 2.261 45 L HA 0.131 4.604 4.340 0.221 0.000 0.289 45 L C -0.780 176.155 176.870 0.110 0.000 1.059 45 L CA -0.340 54.620 54.840 0.201 0.000 0.816 45 L CB 0.674 42.758 42.059 0.043 0.000 1.191 45 L HN 0.235 8.650 8.230 0.310 0.000 0.431 46 I N 5.880 126.504 120.570 0.090 0.000 2.447 46 I HA 0.083 4.293 4.170 0.067 0.000 0.287 46 I C -1.477 174.674 176.117 0.056 0.000 1.023 46 I CA -1.362 59.980 61.300 0.070 0.000 1.083 46 I CB 2.229 40.272 38.000 0.071 0.000 1.245 46 I HN -0.130 8.136 8.210 0.094 0.000 0.434 47 S N 7.027 122.755 115.700 0.047 0.000 2.533 47 S HA -0.049 4.611 4.470 0.028 -0.173 0.282 47 S C -0.048 174.568 174.600 0.027 0.000 1.304 47 S CA 0.571 58.791 58.200 0.033 0.000 1.063 47 S CB 0.429 63.649 63.200 0.033 0.000 0.881 47 S HN 0.128 8.467 8.310 0.049 0.000 0.493 48 L N 5.896 127.119 121.223 0.001 0.000 2.352 48 L HA 0.270 4.626 4.340 0.026 0.000 0.269 48 L C -0.537 176.288 176.870 -0.074 0.000 1.034 48 L CA -1.441 53.395 54.840 -0.007 0.000 0.806 48 L CB 2.787 44.848 42.059 0.003 0.000 1.244 48 L HN 0.137 8.676 8.230 -0.012 -0.317 0.447 49 S N -0.001 115.658 115.700 -0.069 0.000 2.400 49 S HA 0.219 4.765 4.470 -0.133 -0.156 0.295 49 S C 0.949 175.373 174.600 -0.293 0.000 1.113 49 S CA -1.131 56.979 58.200 -0.151 0.000 1.064 49 S CB 0.030 63.152 63.200 -0.130 0.000 0.990 49 S HN -0.192 8.107 8.310 -0.019 0.000 0.502 50 E N 8.973 128.912 120.200 -0.435 0.000 2.153 50 E HA -0.363 3.615 4.350 -0.620 0.000 0.194 50 E C 1.536 177.897 176.600 -0.399 0.000 0.988 50 E CA 3.669 59.697 56.400 -0.620 0.000 0.811 50 E CB -0.305 28.646 29.700 -1.248 0.000 0.746 50 E HN 0.470 8.561 8.360 -0.448 0.000 0.466 51 Q N -0.884 118.767 119.800 -0.248 0.000 2.084 51 Q HA -0.331 3.946 4.340 -0.105 0.000 0.202 51 Q C 1.477 177.125 176.000 -0.587 0.000 0.978 51 Q CA 3.166 58.811 55.803 -0.264 0.000 0.844 51 Q CB -0.475 28.165 28.738 -0.162 0.000 0.898 51 Q HN 0.193 8.343 8.270 -0.180 0.012 0.426 52 N N -0.968 117.167 118.700 -0.941 0.000 2.104 52 N HA -0.363 3.822 4.740 -0.926 0.000 0.190 52 N C 1.490 176.785 175.510 -0.359 0.000 1.024 52 N CA 2.756 55.355 53.050 -0.751 0.000 0.853 52 N CB -0.370 37.855 38.487 -0.437 0.000 1.008 52 N HN -0.380 7.460 8.380 -0.900 0.000 0.424 53 L N -2.139 118.889 121.223 -0.324 0.000 2.027 53 L HA -0.376 3.728 4.340 -0.393 0.000 0.206 53 L C 1.545 178.359 176.870 -0.094 0.000 1.074 53 L CA 2.613 57.295 54.840 -0.263 0.000 0.745 53 L CB -0.211 41.717 42.059 -0.219 0.000 0.898 53 L HN -0.588 7.361 8.230 -0.337 0.079 0.433 54 V N -0.501 119.341 119.914 -0.119 0.000 2.287 54 V HA -0.468 3.841 4.120 0.315 0.000 0.248 54 V C 2.707 178.834 176.094 0.055 0.000 1.053 54 V CA 4.037 66.379 62.300 0.070 0.000 1.027 54 V CB -0.776 31.046 31.823 -0.002 0.000 0.646 54 V HN -0.089 7.959 8.190 -0.236 0.000 0.447 55 D N -2.563 117.823 120.400 -0.022 0.000 2.277 55 D HA -0.003 4.744 4.640 0.046 -0.079 0.208 55 D C 0.370 176.667 176.300 -0.004 0.000 0.962 55 D CA 2.473 56.491 54.000 0.030 0.000 0.865 55 D CB -0.080 40.798 40.800 0.130 0.000 0.939 55 D HN 0.036 8.357 8.370 -0.082 0.000 0.510 56 c N -4.779 113.741 118.600 -0.133 0.000 3.545 56 c HA 0.282 4.828 4.570 -0.041 0.000 0.368 56 c C 0.542 174.415 174.090 -0.362 0.000 1.400 56 c CA -0.969 55.241 56.329 -0.198 0.000 1.848 56 c CB 1.445 43.834 42.510 -0.203 0.000 2.576 56 c HN -0.695 7.374 8.230 -0.210 0.036 0.683 57 S N 0.579 116.020 115.700 -0.432 0.000 2.622 57 S HA 0.239 4.709 4.470 -0.289 -0.173 0.236 57 S C 1.418 175.922 174.600 -0.160 0.000 0.956 57 S CA -0.466 57.530 58.200 -0.340 0.000 0.971 57 S CB -0.236 62.759 63.200 -0.342 0.000 0.782 57 S HN -0.561 7.553 8.310 -0.326 0.000 0.468 58 G N 2.186 110.916 108.800 -0.116 0.000 2.440 58 G HA2 -0.146 3.769 3.960 -0.075 0.000 0.218 58 G HA3 -0.146 3.967 3.960 -0.129 -0.231 0.218 58 G C -0.750 174.082 174.900 -0.114 0.000 1.154 58 G CA 2.582 47.618 45.100 -0.105 0.000 0.767 58 G HN 0.659 8.825 8.290 -0.100 0.064 0.552 59 P HA -0.052 4.320 4.420 -0.079 0.000 0.220 59 P C 0.301 177.518 177.300 -0.139 0.000 1.148 59 P CA 1.506 64.561 63.100 -0.074 0.000 0.803 59 P CB -0.183 31.508 31.700 -0.016 0.000 0.782 60 Q N -5.371 114.335 119.800 -0.157 0.000 2.472 60 Q HA -0.075 4.109 4.340 -0.261 0.000 0.208 60 Q C 0.758 176.330 176.000 -0.713 0.000 0.958 60 Q CA 0.680 56.310 55.803 -0.289 0.000 0.932 60 Q CB 0.233 28.900 28.738 -0.120 0.000 1.007 60 Q HN -0.517 7.672 8.270 -0.102 0.020 0.508 61 G N -2.703 105.773 108.800 -0.539 0.000 2.205 61 G HA2 -0.282 3.028 3.960 -1.082 0.000 0.180 61 G HA3 -0.282 3.442 3.960 -0.394 0.000 0.180 61 G C -0.106 174.645 174.900 -0.247 0.000 1.004 61 G CA -0.522 44.227 45.100 -0.584 0.000 0.670 61 G HN -0.188 7.728 8.290 -0.347 0.165 0.496 62 N N 0.774 119.317 118.700 -0.261 0.000 2.467 62 N HA 0.017 4.494 4.740 -0.439 0.000 0.262 62 N C -0.751 174.589 175.510 -0.283 0.000 1.234 62 N CA 0.111 52.918 53.050 -0.406 0.000 0.952 62 N CB 0.487 38.536 38.487 -0.730 0.000 1.158 62 N HN -0.621 7.592 8.380 -0.278 0.000 0.463 63 E N -0.304 119.714 120.200 -0.303 0.000 2.869 63 E HA 0.302 4.599 4.350 -0.089 0.000 0.207 63 E C -0.513 176.095 176.600 0.013 0.000 0.986 63 E CA -1.852 54.476 56.400 -0.120 0.000 1.131 63 E CB 0.736 30.371 29.700 -0.109 0.000 1.098 63 E HN 0.071 8.144 8.360 -0.478 0.000 0.459 64 G N -0.120 108.754 108.800 0.124 0.000 2.591 64 G HA2 -0.537 3.672 3.960 0.158 0.000 0.298 64 G HA3 -0.537 3.765 3.960 0.342 -0.137 0.298 64 G C 0.136 175.254 174.900 0.362 0.000 1.195 64 G CA 1.147 46.406 45.100 0.265 0.000 0.989 64 G HN 0.097 8.436 8.290 0.083 0.000 0.551 65 c N 3.085 121.811 118.600 0.210 0.000 2.576 65 c HA 0.104 4.818 4.570 0.240 0.000 0.267 65 c C 1.556 175.749 174.090 0.170 0.000 1.364 65 c CA 0.288 56.731 56.329 0.191 0.000 1.723 65 c CB -2.185 40.390 42.510 0.108 0.000 1.778 65 c HN 0.481 8.799 8.230 0.148 0.000 0.572 66 N N 0.181 118.968 118.700 0.145 0.000 2.395 66 N HA -0.044 4.749 4.740 0.087 0.000 0.175 66 N C -0.411 175.167 175.510 0.114 0.000 1.029 66 N CA 1.005 54.112 53.050 0.096 0.000 0.897 66 N CB 1.671 40.181 38.487 0.039 0.000 0.991 66 N HN -0.021 8.394 8.380 0.133 0.045 0.441 67 G N -4.359 104.532 108.800 0.152 0.000 2.352 67 G HA2 -0.079 3.869 3.960 -0.020 0.000 0.302 67 G HA3 -0.079 4.145 3.960 0.266 -0.104 0.302 67 G C -2.973 171.595 174.900 -0.553 0.000 1.370 67 G CA -0.059 45.061 45.100 0.033 0.000 0.918 67 G HN -0.885 7.549 8.290 0.239 0.000 0.610 68 G N -2.283 105.962 108.800 -0.925 0.000 2.349 68 G HA2 0.559 2.981 3.960 -2.639 0.000 0.294 68 G HA3 0.559 3.992 3.960 -0.915 -0.022 0.294 68 G C -1.948 172.478 174.900 -0.789 0.000 1.380 68 G CA 0.249 44.506 45.100 -1.405 0.000 0.811 68 G HN -0.083 7.895 8.290 -0.520 0.000 0.519 69 L N -0.506 120.299 121.223 -0.696 0.000 2.365 69 L HA 0.453 4.548 4.340 -0.409 0.000 0.273 69 L C 0.910 177.537 176.870 -0.406 0.000 1.000 69 L CA -1.587 52.916 54.840 -0.560 0.000 0.819 69 L CB 2.739 44.197 42.059 -1.002 0.000 1.284 69 L HN 0.494 8.610 8.230 -0.724 -0.320 0.418 70 M N 2.149 121.535 119.600 -0.357 0.000 2.108 70 M HA -0.335 3.862 4.480 -0.472 0.000 0.261 70 M C 1.394 177.133 176.300 -0.935 0.000 1.066 70 M CA 4.153 59.112 55.300 -0.569 0.000 1.107 70 M CB -0.665 31.655 32.600 -0.468 0.000 1.356 70 M HN 0.506 8.613 8.290 -0.305 0.000 0.406 71 D N -1.834 118.140 120.400 -0.710 0.000 2.178 71 D HA -0.212 3.863 4.640 -0.941 0.000 0.201 71 D C 2.483 178.452 176.300 -0.551 0.000 0.980 71 D CA 3.466 56.945 54.000 -0.868 0.000 0.842 71 D CB -0.942 39.312 40.800 -0.910 0.000 0.948 71 D HN 0.395 8.409 8.370 -0.594 0.000 0.472 72 Y N -1.291 118.748 120.300 -0.434 0.000 2.224 72 Y HA -0.304 4.130 4.550 -0.193 0.000 0.289 72 Y C 2.036 177.832 175.900 -0.173 0.000 1.146 72 Y CA 0.714 58.655 58.100 -0.265 0.000 1.182 72 Y CB -1.166 37.123 38.460 -0.286 0.000 0.983 72 Y HN -0.869 7.165 8.280 -0.411 0.000 0.524 73 A N 0.055 122.828 122.820 -0.078 0.000 1.902 73 A HA -0.314 4.092 4.320 0.143 0.000 0.217 73 A C 1.997 179.629 177.584 0.080 0.000 1.181 73 A CA 3.142 55.184 52.037 0.008 0.000 0.623 73 A CB -1.017 17.956 19.000 -0.044 0.000 0.818 73 A HN -0.345 7.691 8.150 -0.191 0.000 0.443 74 F N -1.989 117.980 119.950 0.031 0.000 2.134 74 F HA -0.138 4.666 4.527 0.090 -0.223 0.299 74 F C 2.565 178.445 175.800 0.132 0.000 1.097 74 F CA 1.060 59.096 58.000 0.060 0.000 1.264 74 F CB -1.281 37.724 39.000 0.007 0.000 1.001 74 F HN -0.123 7.853 8.300 -0.541 0.000 0.479 75 Q N -0.147 119.825 119.800 0.287 0.000 2.084 75 Q HA -0.325 4.210 4.340 0.325 0.000 0.202 75 Q C 1.814 177.913 176.000 0.165 0.000 0.978 75 Q CA 2.513 58.478 55.803 0.270 0.000 0.844 75 Q CB -0.500 28.390 28.738 0.253 0.000 0.898 75 Q HN -0.166 8.201 8.270 0.162 0.000 0.426 76 Y N 0.119 120.454 120.300 0.058 0.000 2.128 76 Y HA -0.403 4.141 4.550 -0.010 0.000 0.284 76 Y C 1.659 177.562 175.900 0.004 0.000 1.154 76 Y CA 3.748 61.855 58.100 0.011 0.000 1.149 76 Y CB -0.140 38.319 38.460 -0.001 0.000 0.976 76 Y HN -0.316 8.134 8.280 0.282 0.000 0.505 77 V N -0.306 119.577 119.914 -0.051 0.000 2.332 77 V HA -0.490 3.403 4.120 -0.379 0.000 0.248 77 V C 2.227 178.219 176.094 -0.168 0.000 1.055 77 V CA 3.719 65.926 62.300 -0.155 0.000 1.038 77 V CB -1.251 30.631 31.823 0.098 0.000 0.651 77 V HN -0.406 7.904 8.190 0.199 0.000 0.450 78 Q N -0.099 119.675 119.800 -0.042 0.000 2.020 78 Q HA -0.321 4.310 4.340 -0.029 -0.308 0.202 78 Q C 3.109 179.051 176.000 -0.097 0.000 0.982 78 Q CA 3.111 58.895 55.803 -0.031 0.000 0.838 78 Q CB -0.163 28.605 28.738 0.050 0.000 0.899 78 Q HN -0.463 7.832 8.270 0.041 0.000 0.423 79 D N 0.328 120.655 120.400 -0.122 0.000 2.144 79 D HA -0.222 4.368 4.640 -0.083 0.000 0.199 79 D C 1.773 177.943 176.300 -0.217 0.000 0.984 79 D CA 2.757 56.677 54.000 -0.133 0.000 0.834 79 D CB -0.354 40.383 40.800 -0.104 0.000 0.955 79 D HN -0.010 8.301 8.370 -0.099 0.000 0.465 80 N N -2.456 115.991 118.700 -0.422 0.000 2.446 80 N HA -0.083 4.418 4.740 -0.399 0.000 0.179 80 N C 0.826 176.137 175.510 -0.333 0.000 1.054 80 N CA 0.148 52.883 53.050 -0.526 0.000 0.905 80 N CB 0.698 38.498 38.487 -1.145 0.000 0.973 80 N HN -0.290 7.754 8.380 -0.532 0.017 0.448 81 G N -1.893 106.772 108.800 -0.225 0.000 2.153 81 G HA2 -0.300 3.624 3.960 -0.059 0.000 0.252 81 G HA3 -0.300 3.616 3.960 -0.073 0.000 0.252 81 G C -0.668 174.203 174.900 -0.047 0.000 0.994 81 G CA 0.547 45.589 45.100 -0.098 0.000 0.698 81 G HN -0.533 7.482 8.290 -0.225 0.140 0.521 82 G N -2.427 106.303 108.800 -0.116 0.000 2.316 82 G HA2 0.009 4.074 3.960 0.175 0.000 0.296 82 G HA3 0.009 4.217 3.960 0.057 -0.214 0.296 82 G C -3.229 171.677 174.900 0.010 0.000 1.399 82 G CA 0.315 45.437 45.100 0.037 0.000 0.833 82 G HN -0.688 7.427 8.290 -0.244 0.029 0.565 83 L N -0.780 120.572 121.223 0.215 0.000 2.526 83 L HA 0.487 5.027 4.340 0.333 0.000 0.263 83 L C -2.343 174.729 176.870 0.338 0.000 0.943 83 L CA -0.297 54.712 54.840 0.282 0.000 0.859 83 L CB 4.263 46.429 42.059 0.180 0.000 1.313 83 L HN -0.333 8.034 8.230 0.228 0.000 0.406 84 D N 5.739 126.389 120.400 0.417 0.000 2.357 84 D HA 0.246 5.254 4.640 0.300 -0.189 0.242 84 D C 0.257 176.679 176.300 0.203 0.000 1.153 84 D CA -0.130 54.065 54.000 0.324 0.000 0.918 84 D CB 1.523 42.569 40.800 0.410 0.000 1.181 84 D HN 0.124 9.139 8.370 0.506 -0.341 0.435 85 S N -0.181 115.625 115.700 0.176 0.000 2.579 85 S HA 0.016 4.638 4.470 0.098 -0.094 0.275 85 S C 1.114 175.772 174.600 0.097 0.000 1.345 85 S CA 0.237 58.507 58.200 0.116 0.000 1.031 85 S CB 1.132 64.398 63.200 0.110 0.000 0.892 85 S HN -0.312 8.116 8.310 0.196 0.000 0.529 86 E N 3.933 124.167 120.200 0.058 0.000 2.085 86 E HA -0.450 3.930 4.350 0.050 0.000 0.194 86 E C 1.596 178.236 176.600 0.067 0.000 0.994 86 E CA 3.289 59.721 56.400 0.052 0.000 0.801 86 E CB 0.074 29.793 29.700 0.032 0.000 0.743 86 E HN 0.156 8.435 8.360 0.046 0.109 0.453 87 E N -1.381 118.849 120.200 0.050 0.000 2.070 87 E HA -0.303 4.064 4.350 0.027 0.000 0.197 87 E C 1.740 178.332 176.600 -0.014 0.000 1.004 87 E CA 2.533 58.948 56.400 0.024 0.000 0.805 87 E CB -0.046 29.668 29.700 0.022 0.000 0.744 87 E HN 0.112 8.498 8.360 0.052 0.006 0.451 88 S N -2.330 113.352 115.700 -0.029 0.000 2.461 88 S HA -0.131 4.158 4.470 -0.302 0.000 0.228 88 S C 0.210 174.783 174.600 -0.045 0.000 1.005 88 S CA 1.500 59.596 58.200 -0.173 0.000 0.942 88 S CB 0.795 63.841 63.200 -0.255 0.000 0.776 88 S HN -0.514 7.807 8.310 0.018 0.000 0.514 89 Y N 2.238 122.503 120.300 -0.057 0.000 2.544 89 Y HA 0.432 4.962 4.550 -0.033 0.000 0.347 89 Y C -3.017 172.892 175.900 0.015 0.000 1.089 89 Y CA -3.977 54.114 58.100 -0.015 0.000 1.230 89 Y CB 1.160 39.638 38.460 0.030 0.000 1.101 89 Y HN -0.556 7.695 8.280 0.178 0.136 0.641 90 P HA 0.050 4.805 4.420 0.153 -0.243 0.274 90 P C -1.927 175.491 177.300 0.198 0.000 1.246 90 P CA -0.987 62.216 63.100 0.172 0.000 0.795 90 P CB 0.936 32.700 31.700 0.107 0.000 1.006 91 Y N 1.101 121.427 120.300 0.044 0.000 2.335 91 Y HA -0.194 4.469 4.550 -0.002 -0.113 0.331 91 Y C -0.007 175.924 175.900 0.051 0.000 1.094 91 Y CA -0.017 58.102 58.100 0.032 0.000 1.253 91 Y CB 0.797 39.295 38.460 0.063 0.000 1.203 91 Y HN 0.098 8.549 8.280 0.285 0.000 0.508 92 E N 7.538 127.412 120.200 -0.544 0.000 2.485 92 E HA 0.046 4.245 4.350 -0.253 0.000 0.213 92 E C -0.635 175.630 176.600 -0.558 0.000 0.923 92 E CA -0.247 55.915 56.400 -0.397 0.000 1.054 92 E CB 1.063 30.654 29.700 -0.181 0.000 1.077 92 E HN 0.710 9.079 8.360 -0.632 -0.389 0.509 93 A N -2.588 119.579 122.820 -1.089 0.000 2.860 93 A HA -0.392 3.578 4.320 -0.583 0.000 0.267 93 A C -1.647 175.803 177.584 -0.223 0.000 1.421 93 A CA 1.003 52.683 52.037 -0.594 0.000 0.831 93 A CB -2.176 16.653 19.000 -0.284 0.000 1.041 93 A HN -0.079 7.106 8.150 -1.812 -0.122 0.623 94 T N -8.608 105.830 114.554 -0.193 0.000 2.864 94 T HA 0.313 4.635 4.350 -0.047 0.000 0.289 94 T C -1.842 172.835 174.700 -0.038 0.000 1.082 94 T CA -2.084 59.970 62.100 -0.076 0.000 1.009 94 T CB 2.459 71.290 68.868 -0.061 0.000 1.234 94 T HN -1.022 7.030 8.240 -0.248 0.039 0.526 95 E N 2.165 122.366 120.200 0.003 0.000 2.156 95 E HA 0.145 4.636 4.350 0.032 -0.122 0.279 95 E C -1.696 174.919 176.600 0.024 0.000 0.965 95 E CA -0.743 55.673 56.400 0.027 0.000 0.789 95 E CB 1.269 30.997 29.700 0.046 0.000 1.098 95 E HN -0.046 8.318 8.360 0.007 0.000 0.397 96 E N 4.272 124.496 120.200 0.040 0.000 2.423 96 E HA 0.295 4.663 4.350 0.031 0.000 0.269 96 E C -1.390 175.247 176.600 0.062 0.000 0.948 96 E CA -1.768 54.659 56.400 0.045 0.000 0.802 96 E CB 3.409 33.141 29.700 0.054 0.000 1.339 96 E HN -0.007 8.708 8.360 0.051 -0.324 0.445 97 S N -1.340 114.393 115.700 0.054 0.000 2.563 97 S HA -0.146 4.359 4.470 0.058 0.000 0.284 97 S C -0.029 174.634 174.600 0.105 0.000 1.331 97 S CA 0.444 58.682 58.200 0.063 0.000 1.047 97 S CB 0.257 63.483 63.200 0.044 0.000 0.859 97 S HN -0.008 8.327 8.310 0.042 0.000 0.514 98 c N 4.732 123.404 118.600 0.121 0.000 2.648 98 c HA -0.045 4.680 4.570 0.258 0.000 0.419 98 c C 1.027 175.222 174.090 0.176 0.000 1.352 98 c CA 0.031 56.478 56.329 0.196 0.000 1.816 98 c CB -0.403 42.217 42.510 0.182 0.000 2.598 98 c HN 0.502 8.792 8.230 0.099 0.000 0.598 99 K N 8.912 129.432 120.400 0.200 0.000 2.537 99 K HA 0.142 4.443 4.320 -0.032 0.000 0.206 99 K C -0.903 175.672 176.600 -0.041 0.000 1.041 99 K CA -1.202 55.034 56.287 -0.084 0.000 1.090 99 K CB 0.421 32.669 32.500 -0.419 0.000 0.833 99 K HN 0.225 8.716 8.250 0.401 0.000 0.493 100 Y N 2.758 123.193 120.300 0.224 0.000 2.811 100 Y HA -0.355 4.606 4.550 0.421 -0.159 0.334 100 Y C -0.271 175.720 175.900 0.152 0.000 1.247 100 Y CA 1.241 59.517 58.100 0.294 0.000 1.526 100 Y CB 0.436 39.092 38.460 0.327 0.000 1.284 100 Y HN -0.727 7.865 8.280 0.520 0.000 0.586 101 N N 7.601 125.888 118.700 -0.689 0.000 2.461 101 N HA 0.415 4.928 4.740 -0.378 0.000 0.284 101 N C -1.745 173.300 175.510 -0.776 0.000 1.049 101 N CA -3.338 49.409 53.050 -0.505 0.000 0.889 101 N CB 1.406 39.844 38.487 -0.082 0.000 1.365 101 N HN -0.158 8.112 8.380 -0.677 -0.296 0.499 102 P HA -0.166 4.078 4.420 -0.294 0.000 0.220 102 P C 1.499 178.676 177.300 -0.205 0.000 1.148 102 P CA 1.505 64.421 63.100 -0.306 0.000 0.803 102 P CB 0.593 32.272 31.700 -0.035 0.000 0.782 103 K N -0.197 120.032 120.400 -0.286 0.000 2.160 103 K HA -0.273 3.853 4.320 -0.324 0.000 0.206 103 K C 1.047 177.328 176.600 -0.532 0.000 1.047 103 K CA 2.615 58.634 56.287 -0.447 0.000 0.930 103 K CB -0.051 32.057 32.500 -0.653 0.000 0.720 103 K HN -0.374 7.950 8.250 -0.280 -0.242 0.450 104 Y N -5.714 114.536 120.300 -0.083 0.000 2.555 104 Y HA 0.147 4.692 4.550 -0.009 0.000 0.259 104 Y C -1.822 174.091 175.900 0.022 0.000 1.179 104 Y CA -1.606 56.477 58.100 -0.027 0.000 1.230 104 Y CB -0.324 38.120 38.460 -0.027 0.000 1.146 104 Y HN -0.710 7.453 8.280 -0.150 0.027 0.526 105 S N 0.427 116.192 115.700 0.109 0.000 2.533 105 S HA -0.087 4.705 4.470 0.252 -0.171 0.282 105 S C 0.867 175.547 174.600 0.134 0.000 1.304 105 S CA 0.898 59.208 58.200 0.184 0.000 1.063 105 S CB 0.104 63.440 63.200 0.226 0.000 0.881 105 S HN -0.684 7.488 8.310 0.026 0.153 0.493 106 V N 0.442 120.440 119.914 0.139 0.000 3.398 106 V HA 0.605 4.775 4.120 0.083 0.000 0.298 106 V C -1.529 174.616 176.094 0.084 0.000 1.496 106 V CA -0.863 61.497 62.300 0.100 0.000 1.044 106 V CB 1.136 33.019 31.823 0.100 0.000 0.880 106 V HN 0.485 8.772 8.190 0.162 0.000 0.443 107 A N -0.542 122.336 122.820 0.096 0.000 2.593 107 A HA 0.258 4.612 4.320 0.058 0.000 0.290 107 A C -2.827 174.799 177.584 0.071 0.000 1.126 107 A CA -0.587 51.495 52.037 0.075 0.000 0.695 107 A CB 3.244 22.293 19.000 0.081 0.000 1.290 107 A HN -0.790 7.431 8.150 0.119 0.000 0.414 108 N N -1.974 116.756 118.700 0.049 0.000 2.745 108 N HA 0.264 5.023 4.740 0.032 0.000 0.256 108 N C -2.510 173.016 175.510 0.027 0.000 1.268 108 N CA -0.071 52.999 53.050 0.033 0.000 0.887 108 N CB 4.085 42.585 38.487 0.021 0.000 1.575 108 N HN -0.101 8.305 8.380 0.043 0.000 0.496 109 D N -2.275 118.141 120.400 0.027 0.000 2.645 109 D HA 0.275 4.984 4.640 0.008 -0.065 0.228 109 D C -0.223 176.088 176.300 0.019 0.000 1.148 109 D CA -1.414 52.600 54.000 0.023 0.000 0.860 109 D CB 3.286 44.102 40.800 0.027 0.000 1.548 109 D HN -0.104 8.280 8.370 0.024 0.000 0.460 110 T N -6.198 108.357 114.554 0.002 0.000 3.069 110 T HA 0.363 4.707 4.350 -0.009 0.000 0.252 110 T C 0.462 175.148 174.700 -0.023 0.000 1.053 110 T CA -1.505 60.588 62.100 -0.012 0.000 0.964 110 T CB 0.435 69.289 68.868 -0.024 0.000 1.005 110 T HN 0.391 8.627 8.240 -0.008 0.000 0.532 111 G N 1.573 110.373 108.800 0.000 0.000 2.352 111 G HA2 -0.073 3.797 3.960 -0.150 0.000 0.283 111 G HA3 -0.073 4.040 3.960 -0.004 -0.156 0.283 111 G C -3.280 171.625 174.900 0.009 0.000 1.308 111 G CA 0.139 45.210 45.100 -0.049 0.000 0.892 111 G HN -0.600 7.809 8.290 0.032 -0.099 0.504 112 F N -4.567 115.312 119.950 -0.117 0.000 2.686 112 F HA 0.728 5.152 4.527 -0.367 -0.117 0.311 112 F C -1.899 173.742 175.800 -0.265 0.000 1.128 112 F CA -1.701 56.161 58.000 -0.229 0.000 0.946 112 F CB 2.854 41.827 39.000 -0.045 0.000 1.336 112 F HN -0.186 7.720 8.300 -0.657 0.000 0.457 113 V N 1.762 121.488 119.914 -0.314 0.000 2.448 113 V HA 0.229 4.167 4.120 -0.304 0.000 0.295 113 V C -1.525 174.482 176.094 -0.144 0.000 1.025 113 V CA -0.982 61.080 62.300 -0.397 0.000 0.859 113 V CB 2.249 33.548 31.823 -0.873 0.000 0.988 113 V HN 0.501 8.444 8.190 -0.412 0.000 0.431 114 D N 5.547 125.944 120.400 -0.006 0.000 2.317 114 D HA 0.271 5.098 4.640 0.095 -0.130 0.234 114 D C -0.150 176.171 176.300 0.034 0.000 1.112 114 D CA -0.744 53.296 54.000 0.066 0.000 0.840 114 D CB 0.508 41.370 40.800 0.104 0.000 1.078 114 D HN 0.046 8.395 8.370 -0.035 0.000 0.486 115 I N 5.000 125.606 120.570 0.061 0.000 2.588 115 I HA 0.064 4.282 4.170 0.081 0.000 0.283 115 I C -0.955 175.192 176.117 0.049 0.000 1.119 115 I CA -1.914 59.431 61.300 0.075 0.000 1.419 115 I CB -0.009 38.054 38.000 0.105 0.000 1.394 115 I HN -0.228 8.026 8.210 0.073 0.000 0.562 116 P HA 0.013 4.451 4.420 0.030 0.000 0.270 116 P C -0.478 176.842 177.300 0.033 0.000 1.223 116 P CA -0.647 62.474 63.100 0.036 0.000 0.785 116 P CB 0.717 32.439 31.700 0.037 0.000 0.923 117 K N 2.462 122.877 120.400 0.026 0.000 2.121 117 K HA 0.027 4.622 4.320 0.017 -0.265 0.235 117 K C -1.095 175.527 176.600 0.037 0.000 1.200 117 K CA 0.070 56.371 56.287 0.024 0.000 1.115 117 K CB -1.110 31.400 32.500 0.017 0.000 1.474 117 K HN 0.287 8.552 8.250 0.024 0.000 0.295 118 Q N 2.643 122.471 119.800 0.047 0.000 2.268 118 Q HA 0.127 4.508 4.340 0.068 0.000 0.266 118 Q C -0.704 175.353 176.000 0.094 0.000 1.006 118 Q CA -0.683 55.160 55.803 0.066 0.000 0.824 118 Q CB 2.806 31.581 28.738 0.061 0.000 1.306 118 Q HN -0.308 7.946 8.270 0.043 0.042 0.424 119 E N 4.397 124.680 120.200 0.138 0.000 2.204 119 E HA -0.401 4.102 4.350 0.256 0.000 0.195 119 E C 1.675 178.418 176.600 0.240 0.000 0.990 119 E CA 3.659 60.209 56.400 0.251 0.000 0.821 119 E CB -0.003 29.902 29.700 0.342 0.000 0.750 119 E HN 0.686 9.125 8.360 0.132 0.000 0.477 120 K N -1.521 118.960 120.400 0.136 0.000 2.097 120 K HA -0.223 4.149 4.320 0.086 0.000 0.205 120 K C 1.809 178.474 176.600 0.108 0.000 1.050 120 K CA 3.514 59.859 56.287 0.096 0.000 0.938 120 K CB -0.320 32.213 32.500 0.055 0.000 0.718 120 K HN 0.303 8.608 8.250 0.112 0.011 0.442 121 A N -0.612 122.269 122.820 0.101 0.000 1.930 121 A HA -0.097 4.279 4.320 0.093 0.000 0.217 121 A C 2.141 179.796 177.584 0.118 0.000 1.175 121 A CA 2.639 54.734 52.037 0.097 0.000 0.627 121 A CB -0.893 18.155 19.000 0.079 0.000 0.815 121 A HN -0.687 7.519 8.150 0.093 0.000 0.443 122 L N -0.784 120.507 121.223 0.114 0.000 2.046 122 L HA -0.305 4.070 4.340 0.058 0.000 0.208 122 L C 1.485 178.491 176.870 0.226 0.000 1.077 122 L CA 2.937 57.822 54.840 0.075 0.000 0.747 122 L CB -0.242 41.737 42.059 -0.134 0.000 0.896 122 L HN -0.317 7.979 8.230 0.110 0.000 0.432 123 M N -1.456 118.365 119.600 0.368 0.000 2.117 123 M HA -0.533 4.262 4.480 0.525 0.000 0.262 123 M C 1.648 178.090 176.300 0.236 0.000 1.065 123 M CA 4.243 59.741 55.300 0.330 0.000 1.114 123 M CB -0.347 32.269 32.600 0.026 0.000 1.361 123 M HN -0.273 8.228 8.290 0.351 0.000 0.408 124 K N -0.920 119.580 120.400 0.168 0.000 2.057 124 K HA -0.415 3.995 4.320 0.149 0.000 0.207 124 K C 2.038 178.739 176.600 0.169 0.000 1.049 124 K CA 3.285 59.662 56.287 0.150 0.000 0.931 124 K CB -0.023 32.542 32.500 0.109 0.000 0.714 124 K HN -0.540 7.798 8.250 0.148 0.000 0.440 125 A N -0.645 122.269 122.820 0.158 0.000 1.877 125 A HA -0.211 4.149 4.320 0.066 0.000 0.216 125 A C 2.223 179.892 177.584 0.141 0.000 1.186 125 A CA 3.066 55.166 52.037 0.105 0.000 0.620 125 A CB -0.541 18.521 19.000 0.104 0.000 0.822 125 A HN -0.505 7.739 8.150 0.157 0.000 0.443 126 V N -0.062 120.014 119.914 0.270 0.000 2.407 126 V HA -0.318 4.018 4.120 0.360 0.000 0.248 126 V C 2.514 178.942 176.094 0.556 0.000 1.055 126 V CA 3.929 66.489 62.300 0.434 0.000 1.049 126 V CB -1.221 30.959 31.823 0.594 0.000 0.662 126 V HN 0.038 8.399 8.190 0.285 0.000 0.455 127 A N -2.726 120.368 122.820 0.456 0.000 2.066 127 A HA -0.161 4.318 4.320 0.266 0.000 0.218 127 A C 0.607 178.397 177.584 0.343 0.000 1.157 127 A CA 3.174 55.421 52.037 0.350 0.000 0.670 127 A CB -0.234 18.951 19.000 0.309 0.000 0.804 127 A HN 0.065 8.467 8.150 0.420 0.000 0.453 128 T N -7.405 107.341 114.554 0.320 0.000 2.987 128 T HA 0.208 4.722 4.350 0.273 0.000 0.248 128 T C 1.077 175.867 174.700 0.151 0.000 0.997 128 T CA 0.447 62.691 62.100 0.240 0.000 1.013 128 T CB 1.297 70.246 68.868 0.135 0.000 1.077 128 T HN -0.573 7.692 8.240 0.274 0.140 0.483 129 V N 0.974 120.869 119.914 -0.031 0.000 2.436 129 V HA -0.059 3.910 4.120 -0.250 0.000 0.240 129 V C -0.133 175.588 176.094 -0.623 0.000 1.040 129 V CA 1.533 63.635 62.300 -0.329 0.000 1.052 129 V CB 0.946 32.390 31.823 -0.633 0.000 0.707 129 V HN -0.086 8.111 8.190 0.011 0.000 0.469 130 G N -3.574 104.660 108.800 -0.943 0.000 2.325 130 G HA2 -0.073 3.171 3.960 -1.192 0.000 0.285 130 G HA3 -0.073 1.667 3.960 -3.700 0.000 0.285 130 G C -3.668 170.706 174.900 -0.877 0.000 1.303 130 G CA -0.692 43.365 45.100 -1.737 0.000 0.970 130 G HN -0.824 7.132 8.290 -0.556 0.000 0.490 131 P HA 0.229 4.851 4.420 0.011 -0.196 0.266 131 P C -1.190 176.073 177.300 -0.061 0.000 1.195 131 P CA 0.142 63.173 63.100 -0.115 0.000 0.768 131 P CB 0.381 32.084 31.700 0.005 0.000 0.838 132 I N 2.459 123.045 120.570 0.027 0.000 2.465 132 I HA 0.171 4.395 4.170 0.089 0.000 0.291 132 I C -0.568 175.596 176.117 0.077 0.000 1.014 132 I CA -2.435 58.903 61.300 0.063 0.000 1.093 132 I CB 1.966 39.998 38.000 0.053 0.000 1.267 132 I HN 0.190 8.437 8.210 0.062 0.000 0.431 133 S N 7.515 123.298 115.700 0.137 0.000 2.531 133 S HA 0.321 4.974 4.470 0.049 -0.153 0.279 133 S C -0.367 174.246 174.600 0.021 0.000 1.305 133 S CA 0.823 59.080 58.200 0.095 0.000 1.058 133 S CB -0.155 63.159 63.200 0.189 0.000 0.899 133 S HN -0.065 8.368 8.310 0.205 0.000 0.493 134 V N -3.412 116.469 119.914 -0.055 0.000 3.007 134 V HA 0.683 4.895 4.120 -0.080 -0.141 0.311 134 V C -1.673 174.341 176.094 -0.133 0.000 1.120 134 V CA -2.673 59.568 62.300 -0.099 0.000 0.980 134 V CB 4.687 36.423 31.823 -0.146 0.000 1.033 134 V HN 0.077 8.223 8.190 -0.073 0.000 0.429 135 A N 1.954 124.697 122.820 -0.129 0.000 2.309 135 A HA 0.896 5.281 4.320 -0.155 -0.158 0.298 135 A C -0.998 176.504 177.584 -0.138 0.000 1.165 135 A CA -1.806 50.149 52.037 -0.137 0.000 0.821 135 A CB 1.508 20.438 19.000 -0.115 0.000 1.102 135 A HN -0.050 8.031 8.150 -0.114 0.000 0.500 136 I N -4.584 115.893 120.570 -0.154 0.000 2.934 136 I HA 0.919 5.186 4.170 -0.137 -0.180 0.306 136 I C -1.708 174.312 176.117 -0.161 0.000 1.110 136 I CA -2.927 58.276 61.300 -0.162 0.000 1.019 136 I CB 4.546 42.425 38.000 -0.201 0.000 1.227 136 I HN 0.467 8.579 8.210 -0.164 0.000 0.434 137 D N 4.066 124.376 120.400 -0.151 0.000 2.352 137 D HA 0.003 4.703 4.640 -0.099 -0.120 0.245 137 D C -0.382 175.794 176.300 -0.207 0.000 1.224 137 D CA -0.320 53.612 54.000 -0.113 0.000 0.879 137 D CB 0.064 40.850 40.800 -0.023 0.000 1.057 137 D HN -0.039 8.245 8.370 -0.142 0.000 0.491 138 A N 5.752 128.376 122.820 -0.326 0.000 2.423 138 A HA 0.171 3.933 4.320 -0.930 0.000 0.246 138 A C -0.098 177.395 177.584 -0.151 0.000 1.278 138 A CA -0.661 51.011 52.037 -0.609 0.000 0.903 138 A CB 1.314 19.752 19.000 -0.937 0.000 0.997 138 A HN 0.575 9.255 8.150 -0.246 -0.678 0.510 139 G N -0.101 108.629 108.800 -0.117 0.000 3.574 139 G HA2 -0.029 3.809 3.960 -0.296 0.000 0.262 139 G HA3 -0.029 3.848 3.960 -0.138 0.000 0.262 139 G C -1.575 172.984 174.900 -0.568 0.000 1.231 139 G CA 0.249 45.200 45.100 -0.249 0.000 1.608 139 G HN -0.201 8.285 8.290 -0.096 -0.253 0.628 140 H N -0.658 118.508 119.070 0.160 0.000 2.894 140 H HA 0.112 4.772 4.556 0.173 0.000 0.367 140 H C -0.714 174.803 175.328 0.314 0.000 1.144 140 H CA -1.434 54.746 56.048 0.220 0.000 1.180 140 H CB 2.802 32.713 29.762 0.249 0.000 1.758 140 H HN -0.632 7.695 8.280 0.199 0.073 0.541 141 E N 3.219 123.653 120.200 0.390 0.000 2.160 141 E HA -0.358 4.270 4.350 0.463 0.000 0.195 141 E C 1.704 178.640 176.600 0.561 0.000 0.991 141 E CA 3.425 60.097 56.400 0.453 0.000 0.810 141 E CB -0.191 29.722 29.700 0.354 0.000 0.742 141 E HN 0.510 9.071 8.360 0.334 0.000 0.466 142 S N -1.488 114.531 115.700 0.532 0.000 2.400 142 S HA -0.263 4.508 4.470 0.501 0.000 0.232 142 S C 1.114 176.145 174.600 0.719 0.000 1.025 142 S CA 2.797 61.348 58.200 0.585 0.000 0.993 142 S CB -0.906 62.610 63.200 0.527 0.000 0.808 142 S HN 0.188 8.783 8.310 0.501 0.016 0.478 143 F N 1.494 121.751 119.950 0.511 0.000 2.149 143 F HA -0.177 4.345 4.527 -0.009 0.000 0.294 143 F C 1.540 177.642 175.800 0.503 0.000 1.095 143 F CA 2.356 60.502 58.000 0.244 0.000 1.276 143 F CB 0.673 39.702 39.000 0.049 0.000 1.023 143 F HN -0.784 7.968 8.300 0.774 0.013 0.480 144 L N 1.032 122.583 121.223 0.547 0.000 2.081 144 L HA -0.359 4.282 4.340 0.500 0.000 0.212 144 L C 1.217 178.137 176.870 0.082 0.000 1.080 144 L CA 3.045 58.068 54.840 0.305 0.000 0.754 144 L CB 0.036 42.096 42.059 0.002 0.000 0.893 144 L HN -0.589 7.978 8.230 0.562 0.000 0.433 145 F N -4.693 115.454 119.950 0.328 0.000 2.639 145 F HA 0.031 4.648 4.527 0.150 0.000 0.300 145 F C -0.168 175.670 175.800 0.064 0.000 1.109 145 F CA -0.925 57.179 58.000 0.174 0.000 1.335 145 F CB -0.202 38.876 39.000 0.131 0.000 1.014 145 F HN -0.579 8.011 8.300 0.502 0.011 0.537 146 Y N 3.654 123.955 120.300 0.001 0.000 2.610 146 Y HA -0.261 4.280 4.550 -0.015 0.000 0.332 146 Y C -0.428 175.204 175.900 -0.447 0.000 1.201 146 Y CA 1.844 59.820 58.100 -0.206 0.000 1.465 146 Y CB 1.080 39.284 38.460 -0.427 0.000 1.283 146 Y HN -0.559 7.721 8.280 0.283 0.170 0.563 147 K N 4.459 124.228 120.400 -1.051 0.000 2.362 147 K HA 0.112 3.953 4.320 -0.797 0.000 0.203 147 K C -1.318 174.631 176.600 -1.085 0.000 1.198 147 K CA 0.526 56.282 56.287 -0.885 0.000 0.908 147 K CB 1.960 34.206 32.500 -0.423 0.000 1.236 147 K HN 0.211 7.895 8.250 -0.944 0.000 0.487 148 E N -4.278 115.264 120.200 -1.096 0.000 2.429 148 E HA 0.011 4.044 4.350 -0.528 0.000 0.280 148 E C -1.056 175.401 176.600 -0.239 0.000 1.068 148 E CA -0.852 55.205 56.400 -0.571 0.000 0.837 148 E CB 2.144 31.667 29.700 -0.296 0.000 1.357 148 E HN -0.716 7.028 8.360 -1.025 0.000 0.455 149 G N -1.173 107.608 108.800 -0.032 0.000 2.698 149 G HA2 -0.273 3.715 3.960 0.048 0.000 0.225 149 G HA3 -0.273 3.680 3.960 -0.012 0.000 0.225 149 G C -1.605 173.404 174.900 0.182 0.000 1.345 149 G CA -0.688 44.441 45.100 0.049 0.000 0.871 149 G HN -0.107 8.151 8.290 -0.053 0.000 0.540 150 I N 0.833 121.484 120.570 0.136 0.000 2.379 150 I HA -0.046 4.386 4.170 0.161 -0.165 0.290 150 I C 0.080 176.365 176.117 0.280 0.000 1.063 150 I CA -0.133 61.274 61.300 0.178 0.000 1.351 150 I CB -0.138 37.947 38.000 0.142 0.000 1.410 150 I HN 0.111 8.378 8.210 0.095 0.000 0.505 151 Y N 10.282 130.702 120.300 0.201 0.000 2.496 151 Y HA -0.131 4.598 4.550 0.298 0.000 0.334 151 Y C -2.643 173.408 175.900 0.252 0.000 1.080 151 Y CA 0.570 58.809 58.100 0.232 0.000 1.355 151 Y CB 0.895 39.398 38.460 0.073 0.000 1.193 151 Y HN 0.589 9.096 8.280 0.379 0.000 0.523 152 F N 7.941 127.566 119.950 -0.542 0.000 2.585 152 F HA 0.114 4.135 4.527 -0.844 0.000 0.319 152 F C -2.794 172.738 175.800 -0.447 0.000 1.165 152 F CA -1.419 56.239 58.000 -0.569 0.000 0.949 152 F CB 3.400 42.180 39.000 -0.367 0.000 1.218 152 F HN 0.199 8.326 8.300 -0.290 0.000 0.453 153 E N 8.418 128.181 120.200 -0.728 0.000 2.186 153 E HA 0.588 4.699 4.350 -0.398 0.000 0.255 153 E C -1.982 174.248 176.600 -0.617 0.000 0.881 153 E CA -4.175 51.906 56.400 -0.533 0.000 0.752 153 E CB 1.039 30.514 29.700 -0.374 0.000 1.176 153 E HN 0.090 8.268 8.360 -0.303 0.000 0.421 154 P HA -0.115 4.090 4.420 -0.359 0.000 0.218 154 P C -0.286 176.891 177.300 -0.204 0.000 1.146 154 P CA 1.677 64.614 63.100 -0.272 0.000 0.813 154 P CB 0.279 31.967 31.700 -0.021 0.000 0.778 155 D N -4.118 116.142 120.400 -0.233 0.000 2.340 155 D HA 0.069 4.659 4.640 -0.084 0.000 0.220 155 D C 0.472 176.614 176.300 -0.263 0.000 1.039 155 D CA -0.221 53.673 54.000 -0.176 0.000 0.866 155 D CB -0.041 40.703 40.800 -0.093 0.000 0.913 155 D HN -0.364 8.157 8.370 -0.267 -0.311 0.523 156 c N 0.139 118.511 118.600 -0.381 0.000 2.657 156 c HA -0.066 4.464 4.570 -0.284 -0.130 0.420 156 c C -0.131 173.883 174.090 -0.126 0.000 1.323 156 c CA 1.546 57.691 56.329 -0.307 0.000 1.894 156 c CB 0.111 42.348 42.510 -0.456 0.000 2.681 156 c HN -0.387 7.443 8.230 -0.401 0.160 0.613 157 S N 4.669 120.348 115.700 -0.035 0.000 2.525 157 S HA 0.193 4.655 4.470 -0.014 0.000 0.290 157 S C 0.693 175.268 174.600 -0.041 0.000 1.152 157 S CA -0.733 57.458 58.200 -0.016 0.000 1.072 157 S CB 1.907 65.120 63.200 0.022 0.000 1.027 157 S HN 0.166 8.817 8.310 0.016 -0.331 0.500 158 S N 4.162 119.848 115.700 -0.023 0.000 2.575 158 S HA 0.209 4.762 4.470 -0.032 -0.102 0.215 158 S C 0.877 175.467 174.600 -0.016 0.000 0.966 158 S CA 0.601 58.790 58.200 -0.018 0.000 0.911 158 S CB -0.142 63.063 63.200 0.009 0.000 0.780 158 S HN 0.652 8.955 8.310 -0.010 0.000 0.514 159 E N -0.117 120.074 120.200 -0.015 0.000 2.421 159 E HA 0.204 4.542 4.350 -0.020 0.000 0.209 159 E C 0.298 176.883 176.600 -0.025 0.000 0.871 159 E CA 0.242 56.632 56.400 -0.017 0.000 1.064 159 E CB 1.802 31.497 29.700 -0.008 0.000 1.075 159 E HN -0.446 7.856 8.360 -0.012 0.051 0.513 160 D N 0.633 121.021 120.400 -0.021 0.000 2.889 160 D HA 0.191 4.815 4.640 -0.027 0.000 0.243 160 D C -1.219 175.060 176.300 -0.036 0.000 1.270 160 D CA -0.468 53.518 54.000 -0.023 0.000 0.838 160 D CB -0.901 39.894 40.800 -0.009 0.000 1.040 160 D HN -0.226 8.134 8.370 -0.015 0.000 0.480 161 M N -0.234 119.336 119.600 -0.050 0.000 2.252 161 M HA -0.281 4.248 4.480 -0.072 -0.092 0.333 161 M C 0.101 176.367 176.300 -0.058 0.000 1.111 161 M CA 1.311 56.572 55.300 -0.066 0.000 1.140 161 M CB 0.401 32.953 32.600 -0.080 0.000 1.538 161 M HN -0.749 7.438 8.290 -0.050 0.073 0.448 162 D N -1.389 118.980 120.400 -0.051 0.000 2.567 162 D HA 0.164 4.790 4.640 -0.023 0.000 0.268 162 D C -1.416 174.916 176.300 0.053 0.000 1.448 162 D CA -0.306 53.683 54.000 -0.018 0.000 0.811 162 D CB 1.446 42.229 40.800 -0.028 0.000 1.192 162 D HN 0.550 8.883 8.370 -0.061 0.000 0.488 163 H N 0.500 119.493 119.070 -0.129 0.000 3.042 163 H HA 0.316 4.829 4.556 -0.073 0.000 0.345 163 H C -1.986 173.250 175.328 -0.154 0.000 1.052 163 H CA -0.097 55.865 56.048 -0.142 0.000 1.311 163 H CB 3.037 32.644 29.762 -0.258 0.000 1.810 163 H HN -0.693 7.579 8.280 -0.014 0.000 0.505 164 G N 4.658 113.184 108.800 -0.456 0.000 2.332 164 G HA2 0.504 4.323 3.960 -0.235 0.000 0.310 164 G HA3 0.504 4.470 3.960 -0.287 -0.179 0.310 164 G C -1.795 172.769 174.900 -0.560 0.000 1.123 164 G CA -0.624 44.252 45.100 -0.373 0.000 0.873 164 G HN -0.336 7.718 8.290 -0.394 0.000 0.460 165 V N -0.998 118.688 119.914 -0.381 0.000 3.076 165 V HA 0.453 4.364 4.120 -0.347 0.000 0.311 165 V C -2.922 173.076 176.094 -0.159 0.000 1.346 165 V CA -2.631 59.477 62.300 -0.320 0.000 1.056 165 V CB 3.384 35.014 31.823 -0.321 0.000 1.093 165 V HN 0.437 8.456 8.190 -0.286 0.000 0.468 166 L N -0.594 120.565 121.223 -0.107 0.000 2.406 166 L HA 0.610 5.102 4.340 -0.009 -0.158 0.272 166 L C -1.842 175.052 176.870 0.039 0.000 0.980 166 L CA -1.211 53.616 54.840 -0.022 0.000 0.831 166 L CB 3.714 45.769 42.059 -0.006 0.000 1.253 166 L HN -0.468 7.687 8.230 -0.125 0.000 0.406 167 V N 7.474 127.429 119.914 0.068 0.000 2.408 167 V HA 0.164 4.547 4.120 0.207 -0.139 0.267 167 V C -0.012 176.227 176.094 0.242 0.000 1.047 167 V CA 0.647 63.045 62.300 0.164 0.000 0.937 167 V CB -0.738 31.144 31.823 0.098 0.000 0.999 167 V HN 0.550 8.763 8.190 0.039 0.000 0.472 168 V N 7.448 127.557 119.914 0.326 0.000 3.590 168 V HA 0.323 4.664 4.120 0.368 0.000 0.265 168 V C -0.881 175.452 176.094 0.398 0.000 1.239 168 V CA 0.099 62.625 62.300 0.376 0.000 1.117 168 V CB 0.271 32.340 31.823 0.410 0.000 0.818 168 V HN 0.759 9.159 8.190 0.350 0.000 0.451 169 G N -3.683 105.337 108.800 0.366 0.000 2.335 169 G HA2 0.426 4.610 3.960 0.032 0.000 0.291 169 G HA3 0.426 4.464 3.960 0.130 0.000 0.291 169 G C -3.168 171.935 174.900 0.339 0.000 1.261 169 G CA 1.039 46.252 45.100 0.189 0.000 0.871 169 G HN -0.817 7.727 8.290 0.423 0.000 0.491 170 Y N -4.007 116.350 120.300 0.094 0.000 2.689 170 Y HA 0.800 5.426 4.550 -0.047 -0.104 0.333 170 Y C -2.241 173.459 175.900 -0.333 0.000 1.208 170 Y CA -1.813 56.223 58.100 -0.107 0.000 1.055 170 Y CB 2.305 40.611 38.460 -0.255 0.000 1.304 170 Y HN 0.022 8.059 8.280 -0.406 0.000 0.455 171 G N -2.257 106.229 108.800 -0.523 0.000 2.500 171 G HA2 0.395 3.913 3.960 -0.737 0.000 0.299 171 G HA3 0.395 4.259 3.960 -0.160 0.000 0.299 171 G C -3.381 171.092 174.900 -0.711 0.000 1.242 171 G CA 0.223 44.962 45.100 -0.602 0.000 0.859 171 G HN 0.162 8.022 8.290 -0.718 0.000 0.481 172 F N -3.259 116.389 119.950 -0.504 0.000 2.668 172 F HA 0.846 5.415 4.527 -0.176 -0.148 0.309 172 F C -2.143 173.743 175.800 0.144 0.000 1.117 172 F CA -2.147 55.757 58.000 -0.161 0.000 0.951 172 F CB 3.098 42.029 39.000 -0.117 0.000 1.323 172 F HN -0.005 7.897 8.300 -0.663 0.000 0.451 173 E N 0.734 121.071 120.200 0.228 0.000 2.191 173 E HA 0.261 4.606 4.350 -0.009 0.000 0.278 173 E C -1.491 175.235 176.600 0.210 0.000 0.972 173 E CA -1.264 55.208 56.400 0.119 0.000 0.804 173 E CB 2.746 32.526 29.700 0.133 0.000 1.110 173 E HN 0.144 8.698 8.360 0.322 0.000 0.394 174 S N 1.919 117.691 115.700 0.120 0.000 2.481 174 S HA 0.003 4.653 4.470 0.301 0.000 0.282 174 S C -0.650 174.015 174.600 0.108 0.000 1.243 174 S CA 0.884 59.190 58.200 0.178 0.000 1.078 174 S CB 0.050 63.316 63.200 0.110 0.000 0.916 174 S HN 0.286 8.607 8.310 0.018 0.000 0.495 175 T N 5.706 120.323 114.554 0.105 0.000 2.831 175 T HA 0.075 4.450 4.350 0.042 0.000 0.333 175 T C -1.037 173.684 174.700 0.034 0.000 1.684 175 T CA 0.374 62.507 62.100 0.054 0.000 1.049 175 T CB 0.978 69.872 68.868 0.043 0.000 1.518 175 T HN -0.031 8.285 8.240 0.127 0.000 0.491 176 E N 0.664 120.872 120.200 0.014 0.000 2.435 176 E HA 0.103 4.450 4.350 -0.004 0.000 0.195 176 E C 0.050 176.644 176.600 -0.010 0.000 1.029 176 E CA 0.016 56.415 56.400 -0.001 0.000 0.865 176 E CB 0.267 29.964 29.700 -0.005 0.000 0.833 176 E HN 0.257 8.624 8.360 0.012 0.000 0.510 177 S N 1.020 116.715 115.700 -0.009 0.000 2.584 177 S HA -0.054 4.401 4.470 -0.025 0.000 0.270 177 S C -0.137 174.445 174.600 -0.031 0.000 1.346 177 S CA -0.363 57.823 58.200 -0.022 0.000 1.018 177 S CB 0.607 63.792 63.200 -0.025 0.000 0.899 177 S HN -0.635 7.637 8.310 -0.001 0.037 0.542 178 D N 0.923 121.295 120.400 -0.047 0.000 2.382 178 D HA -0.088 4.521 4.640 -0.051 0.000 0.240 178 D C 0.004 176.261 176.300 -0.073 0.000 1.146 178 D CA 1.131 55.096 54.000 -0.059 0.000 0.897 178 D CB 0.459 41.219 40.800 -0.067 0.000 1.197 178 D HN 0.046 8.387 8.370 -0.049 0.000 0.432 179 N N -3.161 115.496 118.700 -0.071 0.000 2.663 179 N HA -0.282 4.415 4.740 -0.073 0.000 0.263 179 N C -1.024 174.455 175.510 -0.051 0.000 1.109 179 N CA 0.607 53.607 53.050 -0.083 0.000 0.701 179 N CB -0.408 37.991 38.487 -0.148 0.000 0.879 179 N HN 0.304 8.646 8.380 -0.064 0.000 0.550 180 N N -4.921 113.777 118.700 -0.004 0.000 2.234 180 N HA -0.038 4.743 4.740 0.070 0.000 0.227 180 N C -1.125 174.464 175.510 0.131 0.000 1.151 180 N CA -0.426 52.668 53.050 0.072 0.000 0.865 180 N CB 0.270 38.820 38.487 0.106 0.000 1.066 180 N HN 0.199 8.571 8.380 -0.014 0.000 0.515 181 K N -0.649 119.779 120.400 0.046 0.000 2.118 181 K HA 0.636 5.083 4.320 -0.013 -0.135 0.254 181 K C -1.036 175.574 176.600 0.016 0.000 0.961 181 K CA -0.838 55.432 56.287 -0.029 0.000 0.876 181 K CB 2.864 35.268 32.500 -0.161 0.000 1.077 181 K HN -0.430 7.821 8.250 0.003 0.000 0.440 182 Y N -3.199 117.061 120.300 -0.067 0.000 2.597 182 Y HA 0.678 5.574 4.550 -0.036 -0.367 0.340 182 Y C -2.334 173.512 175.900 -0.091 0.000 1.097 182 Y CA -2.690 55.391 58.100 -0.033 0.000 1.037 182 Y CB 2.888 41.406 38.460 0.096 0.000 1.305 182 Y HN 0.267 8.240 8.280 -0.510 0.000 0.463 183 W N -1.413 120.132 121.300 0.407 0.000 2.351 183 W HA 0.168 5.142 4.660 0.338 -0.111 0.311 183 W C -1.132 175.669 176.519 0.471 0.000 1.168 183 W CA -1.304 56.263 57.345 0.369 0.000 1.200 183 W CB 1.727 31.355 29.460 0.280 0.000 1.221 183 W HN 0.742 9.221 8.180 0.498 0.000 0.519 184 L N 4.993 126.616 121.223 0.667 0.000 2.283 184 L HA 0.215 4.871 4.340 0.526 0.000 0.287 184 L C -2.009 175.149 176.870 0.480 0.000 1.073 184 L CA -0.612 54.552 54.840 0.540 0.000 0.822 184 L CB 0.475 42.791 42.059 0.429 0.000 1.186 184 L HN 0.272 8.757 8.230 0.628 0.122 0.436 185 V N 8.366 128.533 119.914 0.421 0.000 2.448 185 V HA 0.532 4.971 4.120 0.223 -0.184 0.295 185 V C -1.336 174.784 176.094 0.044 0.000 1.025 185 V CA -1.912 60.535 62.300 0.245 0.000 0.859 185 V CB 2.309 34.248 31.823 0.192 0.000 0.988 185 V HN 0.516 8.957 8.190 0.418 0.000 0.431 186 K N 6.872 127.148 120.400 -0.207 0.000 2.276 186 K HA 0.136 3.580 4.320 -1.460 0.000 0.285 186 K C -1.398 174.964 176.600 -0.396 0.000 1.062 186 K CA -0.177 55.678 56.287 -0.720 0.000 0.918 186 K CB 1.420 33.633 32.500 -0.479 0.000 1.055 186 K HN 0.222 8.438 8.250 -0.056 0.000 0.477 187 N N 6.650 125.114 118.700 -0.393 0.000 2.448 187 N HA 0.106 4.586 4.740 -0.433 0.000 0.274 187 N C -0.890 174.394 175.510 -0.377 0.000 1.239 187 N CA -0.878 51.918 53.050 -0.424 0.000 0.982 187 N CB 2.594 40.716 38.487 -0.607 0.000 1.199 187 N HN -0.197 7.943 8.380 -0.400 0.000 0.576 188 S N -3.033 112.396 115.700 -0.452 0.000 2.661 188 S HA 0.353 4.729 4.470 -0.374 -0.130 0.245 188 S C -0.452 174.042 174.600 -0.176 0.000 1.117 188 S CA -0.865 57.089 58.200 -0.411 0.000 1.091 188 S CB -0.668 62.167 63.200 -0.609 0.000 0.887 188 S HN 0.493 8.441 8.310 -0.605 0.000 0.491 189 W N 1.535 122.636 121.300 -0.332 0.000 2.771 189 W HA 0.448 4.926 4.660 -0.303 0.000 0.412 189 W C 0.410 176.856 176.519 -0.122 0.000 0.965 189 W CA -2.920 54.249 57.345 -0.294 0.000 2.045 189 W CB -1.286 27.877 29.460 -0.494 0.000 1.176 189 W HN -0.045 8.082 8.180 -0.088 0.000 0.634 190 G N -0.755 108.094 108.800 0.082 0.000 2.829 190 G HA2 -0.372 3.755 3.960 0.082 0.000 0.628 190 G HA3 -0.372 3.615 3.960 0.044 0.000 0.628 190 G C -0.618 174.379 174.900 0.161 0.000 1.412 190 G CA -0.455 44.697 45.100 0.087 0.000 0.864 190 G HN -0.585 7.648 8.290 0.001 0.058 0.544 191 E N 0.312 120.589 120.200 0.129 0.000 2.427 191 E HA -0.311 4.136 4.350 0.177 0.010 0.196 191 E C 1.447 178.128 176.600 0.135 0.000 1.028 191 E CA 1.939 58.425 56.400 0.143 0.000 0.864 191 E CB -0.071 29.694 29.700 0.108 0.000 0.813 191 E HN 0.405 8.825 8.360 0.099 0.000 0.514 192 E N -1.801 118.479 120.200 0.134 0.000 2.478 192 E HA -0.103 4.291 4.350 0.074 0.000 0.198 192 E C -0.707 175.993 176.600 0.167 0.000 1.046 192 E CA 1.319 57.786 56.400 0.112 0.000 0.870 192 E CB -0.155 29.596 29.700 0.085 0.000 0.818 192 E HN 0.203 8.606 8.360 0.128 0.033 0.527 193 W N -0.057 121.270 121.300 0.045 0.000 2.606 193 W HA 0.023 4.702 4.660 0.032 0.000 0.332 193 W C -0.877 175.679 176.519 0.062 0.000 1.052 193 W CA 0.036 57.418 57.345 0.061 0.000 1.223 193 W CB 1.784 31.341 29.460 0.162 0.000 1.383 193 W HN -0.954 7.424 8.180 0.398 0.041 0.524 194 G N 6.005 114.233 108.800 -0.954 0.000 2.552 194 G HA2 -0.465 2.847 3.960 -1.080 0.000 0.265 194 G HA3 -0.465 2.985 3.960 -1.085 -0.141 0.265 194 G C -0.550 174.144 174.900 -0.344 0.000 1.234 194 G CA 0.123 44.669 45.100 -0.923 0.000 0.944 194 G HN -0.253 7.354 8.290 -1.138 0.000 0.568 195 M N 4.290 123.821 119.600 -0.115 0.000 2.664 195 M HA -0.019 4.403 4.480 -0.095 0.000 0.332 195 M C 0.803 177.161 176.300 0.097 0.000 1.354 195 M CA -0.149 55.135 55.300 -0.027 0.000 1.399 195 M CB -1.127 31.485 32.600 0.021 0.000 1.224 195 M HN 0.027 8.315 8.290 -0.003 0.000 0.479 196 G N 2.853 111.696 108.800 0.071 0.000 2.341 196 G HA2 -0.423 3.614 3.960 0.129 0.000 0.292 196 G HA3 -0.423 3.731 3.960 0.107 -0.130 0.292 196 G C -0.138 174.923 174.900 0.268 0.000 1.021 196 G CA 0.413 45.597 45.100 0.140 0.000 0.905 196 G HN 0.551 8.851 8.290 0.017 0.000 0.508 197 G N -4.952 104.014 108.800 0.277 0.000 2.175 197 G HA2 -0.420 3.681 3.960 0.235 0.000 0.244 197 G HA3 -0.420 4.006 3.960 0.443 -0.200 0.244 197 G C -0.913 174.146 174.900 0.265 0.000 0.982 197 G CA -0.140 45.155 45.100 0.325 0.000 0.641 197 G HN -0.008 8.406 8.290 0.227 0.012 0.527 198 Y N -0.886 119.545 120.300 0.217 0.000 2.534 198 Y HA 0.804 5.650 4.550 0.219 -0.164 0.329 198 Y C -1.672 174.346 175.900 0.195 0.000 1.154 198 Y CA -0.181 58.038 58.100 0.199 0.000 1.192 198 Y CB 3.215 41.747 38.460 0.120 0.000 1.275 198 Y HN -0.606 7.785 8.280 0.477 0.174 0.491 199 V N -1.340 118.741 119.914 0.279 0.000 2.760 199 V HA 0.427 4.566 4.120 0.032 0.000 0.309 199 V C -2.167 173.989 176.094 0.104 0.000 1.077 199 V CA -2.167 60.139 62.300 0.011 0.000 0.910 199 V CB 3.955 35.598 31.823 -0.301 0.000 1.008 199 V HN 0.531 8.893 8.190 0.287 0.000 0.424 200 K N 8.698 129.123 120.400 0.042 0.000 2.263 200 K HA 0.478 5.090 4.320 0.177 -0.186 0.282 200 K C -0.619 176.113 176.600 0.220 0.000 1.089 200 K CA -0.979 55.344 56.287 0.059 0.000 0.907 200 K CB 0.352 32.634 32.500 -0.363 0.000 1.148 200 K HN -0.310 7.974 8.250 0.056 0.000 0.470 201 M N 4.684 124.524 119.600 0.400 0.000 2.300 201 M HA 0.230 5.014 4.480 0.506 0.000 0.348 201 M C -0.801 175.821 176.300 0.537 0.000 1.151 201 M CA -1.080 54.524 55.300 0.506 0.000 1.046 201 M CB 3.062 35.985 32.600 0.539 0.000 1.647 201 M HN 0.322 8.896 8.290 0.473 0.000 0.451 202 A N 3.468 126.543 122.820 0.425 0.000 2.567 202 A HA -0.122 4.465 4.320 0.224 -0.132 0.240 202 A C -1.448 176.345 177.584 0.348 0.000 1.053 202 A CA 0.855 53.048 52.037 0.261 0.000 0.755 202 A CB 0.256 19.278 19.000 0.037 0.000 0.978 202 A HN 0.082 8.470 8.150 0.397 0.000 0.507 203 K N 3.974 124.439 120.400 0.108 0.000 2.207 203 K HA 0.202 4.749 4.320 0.156 -0.133 0.255 203 K C -0.841 175.743 176.600 -0.028 0.000 0.941 203 K CA -1.527 54.694 56.287 -0.111 0.000 0.825 203 K CB 2.735 34.722 32.500 -0.855 0.000 1.119 203 K HN -0.369 7.820 8.250 0.052 0.092 0.430 204 D N 0.854 121.297 120.400 0.072 0.000 2.772 204 D HA -0.260 4.570 4.640 0.101 -0.130 0.233 204 D C -0.937 175.409 176.300 0.077 0.000 1.143 204 D CA 1.681 55.713 54.000 0.053 0.000 0.700 204 D CB -1.062 39.705 40.800 -0.056 0.000 1.076 204 D HN 0.108 8.992 8.370 0.194 -0.398 0.430 205 R N -0.887 119.709 120.500 0.159 0.000 2.868 205 R HA 0.126 4.538 4.340 0.120 0.000 0.289 205 R C -1.110 175.334 176.300 0.240 0.000 1.443 205 R CA -1.859 54.349 56.100 0.181 0.000 1.651 205 R CB -0.765 29.668 30.300 0.221 0.000 1.242 205 R HN -0.161 8.218 8.270 0.222 0.024 0.621 206 R N -0.673 119.932 120.500 0.175 0.000 3.336 206 R HA -0.412 4.004 4.340 0.126 0.000 0.260 206 R C -0.591 175.814 176.300 0.176 0.000 1.032 206 R CA 0.620 56.813 56.100 0.156 0.000 0.693 206 R CB -1.180 29.207 30.300 0.144 0.000 1.134 206 R HN 0.151 8.506 8.270 0.141 0.000 0.433 207 N N -3.563 115.259 118.700 0.203 0.000 2.714 207 N HA -0.409 4.548 4.740 0.228 -0.079 0.253 207 N C -1.465 174.160 175.510 0.191 0.000 1.024 207 N CA 0.866 54.029 53.050 0.189 0.000 0.726 207 N CB -0.538 38.016 38.487 0.113 0.000 0.908 207 N HN -0.202 8.568 8.380 0.217 -0.260 0.542 208 H N -0.840 118.338 119.070 0.180 0.000 3.107 208 H HA -0.171 4.439 4.556 0.091 0.000 0.301 208 H C 0.132 175.529 175.328 0.115 0.000 0.981 208 H CA 2.251 58.386 56.048 0.145 0.000 1.443 208 H CB 0.378 30.277 29.762 0.228 0.000 1.479 208 H HN 0.115 8.651 8.280 0.428 0.000 0.564 209 c N 3.713 122.069 118.600 -0.406 0.000 4.392 209 c HA -0.304 4.213 4.570 -0.285 -0.118 0.280 209 c C 0.359 174.369 174.090 -0.133 0.000 1.381 209 c CA 0.563 56.699 56.329 -0.321 0.000 1.871 209 c CB -2.725 39.560 42.510 -0.375 0.000 1.323 209 c HN 1.189 9.187 8.230 -0.387 0.000 0.772 210 G N -1.624 107.136 108.800 -0.067 0.000 2.160 210 G HA2 -0.492 3.434 3.960 -0.056 0.000 0.251 210 G HA3 -0.492 3.455 3.960 -0.022 0.000 0.251 210 G C 0.716 175.579 174.900 -0.062 0.000 1.008 210 G CA 0.936 46.009 45.100 -0.046 0.000 0.724 210 G HN 0.167 8.337 8.290 -0.041 0.095 0.514 211 I N 0.967 121.502 120.570 -0.059 0.000 2.454 211 I HA -0.228 4.023 4.170 -0.144 -0.168 0.254 211 I C 0.027 176.026 176.117 -0.197 0.000 1.156 211 I CA 2.356 63.571 61.300 -0.142 0.000 1.433 211 I CB 0.045 37.940 38.000 -0.174 0.000 1.082 211 I HN -0.774 7.427 8.210 -0.016 0.000 0.432 212 A N -3.683 119.067 122.820 -0.116 0.000 2.387 212 A HA 0.075 4.309 4.320 -0.144 0.000 0.234 212 A C 0.114 177.672 177.584 -0.044 0.000 1.253 212 A CA -0.026 51.955 52.037 -0.093 0.000 0.894 212 A CB 0.265 19.249 19.000 -0.027 0.000 0.963 212 A HN -0.055 8.401 8.150 -0.054 -0.338 0.508 213 S N -0.296 115.377 115.700 -0.045 0.000 2.446 213 S HA -0.013 4.447 4.470 -0.015 0.000 0.225 213 S C -0.061 174.518 174.600 -0.035 0.000 1.016 213 S CA 2.605 60.786 58.200 -0.030 0.000 0.943 213 S CB 0.166 63.346 63.200 -0.032 0.000 0.786 213 S HN -0.160 7.946 8.310 -0.057 0.170 0.508 214 A N -0.547 122.243 122.820 -0.050 0.000 3.474 214 A HA 0.202 4.503 4.320 -0.032 0.000 0.251 214 A C -2.238 175.320 177.584 -0.043 0.000 1.062 214 A CA -0.553 51.454 52.037 -0.049 0.000 0.945 214 A CB 0.725 19.680 19.000 -0.075 0.000 1.296 214 A HN -0.085 8.027 8.150 -0.063 0.000 0.592 215 A N 0.803 123.611 122.820 -0.020 0.000 2.301 215 A HA 0.864 5.380 4.320 -0.008 -0.201 0.312 215 A C -0.766 176.863 177.584 0.076 0.000 1.182 215 A CA -1.322 50.718 52.037 0.005 0.000 0.826 215 A CB 1.774 20.759 19.000 -0.024 0.000 1.134 215 A HN -0.134 8.007 8.150 -0.016 0.000 0.501 216 S N 1.512 117.295 115.700 0.139 0.000 2.615 216 S HA 1.066 5.772 4.470 0.143 -0.150 0.269 216 S C -2.355 172.418 174.600 0.289 0.000 1.161 216 S CA -0.604 57.711 58.200 0.192 0.000 0.817 216 S CB 3.414 66.743 63.200 0.215 0.000 1.131 216 S HN 0.305 8.699 8.310 0.140 0.000 0.467 217 Y N -6.845 113.485 120.300 0.049 0.000 2.609 217 Y HA 0.584 5.001 4.550 -0.222 0.000 0.336 217 Y C -3.355 172.275 175.900 -0.450 0.000 1.129 217 Y CA -2.084 55.903 58.100 -0.189 0.000 1.040 217 Y CB 0.762 39.156 38.460 -0.110 0.000 1.310 217 Y HN -0.151 8.001 8.280 -0.213 0.000 0.460 218 P HA 0.332 4.532 4.420 -0.592 -0.135 0.286 218 P C -1.187 176.025 177.300 -0.147 0.000 1.261 218 P CA -1.162 61.578 63.100 -0.599 0.000 0.821 218 P CB 1.792 33.041 31.700 -0.753 0.000 1.013 219 T N -2.831 111.653 114.554 -0.118 0.000 2.875 219 T HA 0.257 4.628 4.350 0.035 0.000 0.284 219 T C -0.430 174.255 174.700 -0.025 0.000 0.995 219 T CA -1.547 60.536 62.100 -0.030 0.000 1.060 219 T CB 1.306 70.143 68.868 -0.051 0.000 0.967 219 T HN -0.017 8.026 8.240 -0.137 0.115 0.476 220 V N 0.000 119.910 119.914 -0.006 0.000 2.409 220 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 220 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 220 V CB 0.000 31.817 31.823 -0.009 0.000 1.184 220 V HN 0.000 8.194 8.190 0.006 0.000 0.556