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 2jmm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKDNTWYTG AKLGWSQYSR ENQLGAGAFG GYQVNPYVGF EMGYDWLGRM DATA SEQUENCE PRKAQGVQLT AKLGYPKLGT DDLDIYTRLG GMVWRADTSD KDGNGYISAA DATA SEQUENCE EASVSPVFAG GVEYVIRRRI TPEIATRLEY QWTNNASDNG MLSLGVSYRF DATA SEQUENCE GQGEAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.540 4.480 0.100 0.000 0.227 1 M C 0.000 176.406 176.300 0.177 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.654 32.600 0.089 0.000 1.302 2 P HA 0.153 4.587 4.420 0.023 0.000 0.258 2 P C -1.761 175.449 177.300 -0.150 0.000 1.559 2 P CA -0.089 63.005 63.100 -0.009 0.000 0.855 2 P CB -1.866 29.802 31.700 -0.053 0.000 1.594 3 K N -0.114 120.255 120.400 -0.051 0.000 2.426 3 K HA 0.106 4.356 4.320 -0.116 0.000 0.251 3 K C -1.782 174.804 176.600 -0.023 0.000 0.941 3 K CA -0.799 55.450 56.287 -0.063 0.000 0.808 3 K CB 2.930 35.411 32.500 -0.031 0.000 1.265 3 K HN -0.418 7.761 8.250 0.032 0.091 0.432 4 D N 2.857 123.235 120.400 -0.036 0.000 4.669 4 D HA -0.317 4.518 4.640 0.009 -0.190 0.240 4 D C -1.332 174.990 176.300 0.037 0.000 1.111 4 D CA 1.237 55.244 54.000 0.010 0.000 1.179 4 D CB -0.785 40.036 40.800 0.036 0.000 0.750 4 D HN 0.217 8.544 8.370 -0.070 0.000 0.360 5 N N -2.915 115.810 118.700 0.042 0.000 2.738 5 N HA -0.502 4.404 4.740 0.276 0.000 0.249 5 N C -0.656 174.850 175.510 -0.007 0.000 1.047 5 N CA 1.560 54.712 53.050 0.170 0.000 0.707 5 N CB -1.361 37.281 38.487 0.259 0.000 0.937 5 N HN 0.054 8.331 8.380 0.033 0.122 0.545 6 T N -5.882 108.375 114.554 -0.496 0.000 2.932 6 T HA 0.384 4.580 4.350 -0.256 0.000 0.289 6 T C -2.204 171.771 174.700 -1.209 0.000 1.039 6 T CA -2.477 59.225 62.100 -0.662 0.000 1.024 6 T CB 2.916 71.427 68.868 -0.594 0.000 1.090 6 T HN -0.105 7.865 8.240 -0.450 0.000 0.496 7 W N 3.391 124.160 121.300 -0.886 0.000 2.376 7 W HA 0.332 4.825 4.660 -0.482 -0.122 0.322 7 W C -1.977 174.393 176.519 -0.248 0.000 1.160 7 W CA -0.701 56.399 57.345 -0.409 0.000 1.218 7 W CB 2.624 32.162 29.460 0.129 0.000 1.205 7 W HN 0.147 7.993 8.180 -0.556 0.000 0.559 8 Y N 8.931 129.344 120.300 0.189 0.000 2.388 8 Y HA 0.328 4.919 4.550 0.068 0.000 0.328 8 Y C -2.353 173.776 175.900 0.381 0.000 0.963 8 Y CA -1.134 57.063 58.100 0.162 0.000 1.240 8 Y CB 1.278 39.743 38.460 0.008 0.000 1.118 8 Y HN 0.995 9.364 8.280 0.319 0.102 0.484 9 T N 10.784 125.306 114.554 -0.053 0.000 2.815 9 T HA 0.425 4.867 4.350 -0.019 -0.103 0.289 9 T C -1.517 173.043 174.700 -0.235 0.000 1.000 9 T CA -0.694 61.359 62.100 -0.078 0.000 0.958 9 T CB 1.389 70.264 68.868 0.011 0.000 0.944 9 T HN 0.511 8.746 8.240 -0.008 0.000 0.442 10 G N 4.461 113.092 108.800 -0.280 0.000 2.690 10 G HA2 0.893 4.837 3.960 -0.093 0.000 0.291 10 G HA3 0.893 4.674 3.960 -0.297 0.000 0.291 10 G C -3.546 171.363 174.900 0.015 0.000 1.403 10 G CA -0.913 44.084 45.100 -0.171 0.000 0.864 10 G HN 0.891 8.920 8.290 -0.251 0.111 0.480 11 A N -0.041 122.800 122.820 0.035 0.000 2.356 11 A HA 0.975 5.520 4.320 0.162 -0.128 0.310 11 A C -2.387 175.232 177.584 0.058 0.000 1.075 11 A CA -1.607 50.483 52.037 0.089 0.000 0.746 11 A CB 3.069 22.110 19.000 0.068 0.000 1.221 11 A HN 0.807 8.962 8.150 0.009 0.000 0.443 12 K N 0.527 120.970 120.400 0.071 0.000 2.551 12 K HA 0.571 4.960 4.320 0.005 -0.066 0.269 12 K C -2.602 173.985 176.600 -0.021 0.000 0.949 12 K CA -1.236 55.045 56.287 -0.010 0.000 0.849 12 K CB 4.016 36.430 32.500 -0.143 0.000 1.411 12 K HN 0.926 9.270 8.250 0.156 0.000 0.432 13 L N -2.005 119.167 121.223 -0.084 0.000 2.362 13 L HA 0.905 5.336 4.340 -0.255 -0.243 0.275 13 L C -0.468 176.137 176.870 -0.441 0.000 0.998 13 L CA -1.973 52.703 54.840 -0.272 0.000 0.820 13 L CB 1.691 43.587 42.059 -0.271 0.000 1.270 13 L HN 0.832 8.936 8.230 -0.045 0.099 0.415 14 G N 0.194 108.618 108.800 -0.627 0.000 2.481 14 G HA2 0.721 4.770 3.960 -0.239 0.000 0.315 14 G HA3 0.721 4.524 3.960 -0.262 0.000 0.315 14 G C -2.309 172.105 174.900 -0.810 0.000 1.231 14 G CA -0.752 44.054 45.100 -0.490 0.000 0.968 14 G HN 0.388 8.207 8.290 -0.531 0.152 0.482 15 W N 0.320 121.635 121.300 0.024 0.000 2.819 15 W HA 0.461 5.135 4.660 0.023 0.000 0.337 15 W C -1.640 174.901 176.519 0.037 0.000 1.077 15 W CA -0.988 56.374 57.345 0.029 0.000 1.226 15 W CB 3.931 33.411 29.460 0.032 0.000 1.419 15 W HN 0.664 8.886 8.180 0.233 0.098 0.502 16 S N 0.237 116.052 115.700 0.192 0.000 2.501 16 S HA 0.490 5.172 4.470 0.121 -0.139 0.301 16 S C -0.179 174.500 174.600 0.132 0.000 1.096 16 S CA -1.330 56.943 58.200 0.120 0.000 1.063 16 S CB 2.360 65.590 63.200 0.049 0.000 1.042 16 S HN 0.297 8.723 8.310 0.192 0.000 0.494 17 Q N 5.495 125.359 119.800 0.106 0.000 2.262 17 Q HA -0.334 4.083 4.340 0.128 0.000 0.298 17 Q C -0.578 175.525 176.000 0.172 0.000 1.083 17 Q CA 1.328 57.195 55.803 0.108 0.000 0.962 17 Q CB 0.235 28.992 28.738 0.032 0.000 1.104 17 Q HN 0.226 8.547 8.270 0.085 0.000 0.376 18 Y N 2.909 123.214 120.300 0.009 0.000 3.389 18 Y HA -0.357 4.195 4.550 0.004 0.000 0.213 18 Y C -1.150 174.748 175.900 -0.004 0.000 1.272 18 Y CA -0.184 57.914 58.100 -0.003 0.000 1.444 18 Y CB -1.180 37.269 38.460 -0.019 0.000 1.445 18 Y HN 0.363 8.770 8.280 0.212 0.000 0.583 19 S N 0.614 116.338 115.700 0.041 0.000 3.355 19 S HA -0.067 4.391 4.470 -0.020 0.000 0.293 19 S C 0.559 175.091 174.600 -0.113 0.000 1.197 19 S CA 0.562 58.750 58.200 -0.020 0.000 1.117 19 S CB -0.588 62.636 63.200 0.039 0.000 1.587 19 S HN -0.331 8.034 8.310 0.092 0.000 0.536 20 R N 3.775 124.143 120.500 -0.219 0.000 2.096 20 R HA -0.184 3.999 4.340 -0.262 0.000 0.235 20 R C 0.190 176.411 176.300 -0.133 0.000 1.127 20 R CA 1.946 57.902 56.100 -0.240 0.000 0.968 20 R CB 0.270 30.390 30.300 -0.299 0.000 0.861 20 R HN -0.216 7.832 8.270 -0.275 0.057 0.440 21 E N -2.078 118.061 120.200 -0.102 0.000 2.331 21 E HA 0.011 4.315 4.350 -0.076 0.000 0.272 21 E C -0.547 176.019 176.600 -0.057 0.000 1.036 21 E CA -0.852 55.502 56.400 -0.078 0.000 0.864 21 E CB 0.353 30.003 29.700 -0.083 0.000 1.035 21 E HN -0.328 7.950 8.360 -0.100 0.022 0.408 22 N N 3.454 122.124 118.700 -0.049 0.000 2.498 22 N HA -0.159 4.571 4.740 -0.016 0.000 0.277 22 N C -0.922 174.564 175.510 -0.039 0.000 1.208 22 N CA 0.910 53.940 53.050 -0.033 0.000 1.029 22 N CB -0.584 37.884 38.487 -0.033 0.000 1.403 22 N HN 0.293 8.641 8.380 -0.053 0.000 0.500 23 Q N 4.952 124.733 119.800 -0.031 0.000 2.271 23 Q HA 0.254 4.558 4.340 -0.060 0.000 0.268 23 Q C -2.627 173.344 176.000 -0.047 0.000 1.021 23 Q CA -1.135 54.638 55.803 -0.050 0.000 0.802 23 Q CB 3.019 31.718 28.738 -0.065 0.000 1.282 23 Q HN -0.391 7.841 8.270 -0.017 0.028 0.431 24 L N 3.983 125.155 121.223 -0.085 0.000 2.341 24 L HA 0.339 4.522 4.340 -0.261 0.000 0.278 24 L C 1.198 177.916 176.870 -0.254 0.000 1.005 24 L CA -0.323 54.398 54.840 -0.198 0.000 0.818 24 L CB 1.994 43.983 42.059 -0.115 0.000 1.259 24 L HN 0.144 8.325 8.230 -0.080 0.000 0.418 25 G N 3.188 111.753 108.800 -0.391 0.000 3.325 25 G HA2 -0.050 3.985 3.960 -0.144 0.000 0.242 25 G HA3 -0.050 3.793 3.960 -0.271 -0.046 0.242 25 G C -1.082 173.692 174.900 -0.210 0.000 1.120 25 G CA -0.179 44.766 45.100 -0.260 0.000 1.778 25 G HN 0.775 8.703 8.290 -0.603 0.000 0.610 26 A N 2.015 124.736 122.820 -0.164 0.000 2.655 26 A HA 0.061 4.449 4.320 -0.076 -0.114 0.297 26 A C -1.539 176.070 177.584 0.041 0.000 1.461 26 A CA -0.342 51.657 52.037 -0.063 0.000 1.146 26 A CB -0.466 18.509 19.000 -0.041 0.000 1.108 26 A HN 0.063 8.022 8.150 -0.164 0.092 0.550 27 G N 1.531 110.412 108.800 0.135 0.000 2.461 27 G HA2 0.612 4.835 3.960 0.148 0.000 0.323 27 G HA3 0.612 4.835 3.960 0.437 0.000 0.323 27 G C -2.910 172.219 174.900 0.382 0.000 1.229 27 G CA -1.513 43.748 45.100 0.270 0.000 0.941 27 G HN 0.604 8.965 8.290 0.117 0.000 0.477 28 A N 4.052 127.054 122.820 0.305 0.000 2.260 28 A HA 0.703 5.322 4.320 0.303 -0.117 0.314 28 A C -2.113 175.633 177.584 0.269 0.000 1.257 28 A CA -2.114 50.102 52.037 0.299 0.000 0.871 28 A CB 2.063 21.201 19.000 0.229 0.000 1.166 28 A HN 0.912 9.099 8.150 0.239 0.106 0.522 29 F N 5.205 125.229 119.950 0.123 0.000 2.375 29 F HA 0.927 5.860 4.527 0.243 -0.260 0.361 29 F C -0.345 175.553 175.800 0.163 0.000 1.117 29 F CA -1.819 56.303 58.000 0.202 0.000 1.037 29 F CB 2.555 41.718 39.000 0.272 0.000 1.192 29 F HN 1.037 9.478 8.300 0.427 0.115 0.452 30 G N 2.550 111.570 108.800 0.367 0.000 2.482 30 G HA2 0.829 5.217 3.960 0.364 0.000 0.317 30 G HA3 0.829 4.988 3.960 0.332 0.000 0.317 30 G C -2.482 172.691 174.900 0.456 0.000 1.241 30 G CA -1.578 43.757 45.100 0.392 0.000 0.967 30 G HN 0.898 9.356 8.290 0.279 0.000 0.482 31 G N 0.984 110.075 108.800 0.484 0.000 2.392 31 G HA2 0.451 4.500 3.960 0.147 0.000 0.260 31 G HA3 0.451 4.791 3.960 0.290 -0.206 0.260 31 G C -3.411 171.583 174.900 0.158 0.000 1.226 31 G CA 0.992 46.255 45.100 0.272 0.000 0.913 31 G HN 0.606 9.238 8.290 0.571 0.000 0.483 32 Y N -1.815 118.454 120.300 -0.051 0.000 2.504 32 Y HA 0.628 5.227 4.550 -0.153 -0.141 0.344 32 Y C -2.674 173.208 175.900 -0.029 0.000 1.023 32 Y CA -0.819 57.216 58.100 -0.109 0.000 1.020 32 Y CB 5.279 43.637 38.460 -0.170 0.000 1.282 32 Y HN 0.479 8.887 8.280 0.213 0.000 0.454 33 Q N 4.221 123.850 119.800 -0.285 0.000 2.456 33 Q HA 0.459 4.735 4.340 -0.106 0.000 0.252 33 Q C -0.567 175.359 176.000 -0.124 0.000 1.042 33 Q CA -2.119 53.576 55.803 -0.179 0.000 0.766 33 Q CB 0.085 28.699 28.738 -0.206 0.000 1.196 33 Q HN 1.035 8.787 8.270 -0.679 0.111 0.504 34 V N 3.002 122.931 119.914 0.025 0.000 2.488 34 V HA -0.048 4.224 4.120 0.098 -0.093 0.246 34 V C 0.060 176.184 176.094 0.050 0.000 1.046 34 V CA 1.447 63.801 62.300 0.090 0.000 1.053 34 V CB 0.435 32.365 31.823 0.180 0.000 0.679 34 V HN 0.069 8.286 8.190 0.045 0.000 0.458 35 N N -2.860 115.862 118.700 0.036 0.000 2.284 35 N HA 0.735 5.743 4.740 0.046 -0.240 0.289 35 N C -2.225 173.323 175.510 0.064 0.000 1.179 35 N CA -2.347 50.736 53.050 0.055 0.000 0.774 35 N CB 3.380 41.912 38.487 0.074 0.000 1.548 35 N HN -0.639 7.955 8.380 0.020 -0.202 0.473 36 P HA 0.042 4.479 4.420 0.028 0.000 0.235 36 P C -1.969 175.447 177.300 0.193 0.000 1.765 36 P CA 0.659 63.806 63.100 0.079 0.000 1.034 36 P CB -1.503 30.226 31.700 0.048 0.000 1.984 37 Y N -0.040 120.266 120.300 0.009 0.000 2.641 37 Y HA -0.061 4.546 4.550 0.096 0.000 0.105 37 Y C -1.925 173.967 175.900 -0.014 0.000 0.987 37 Y CA 1.952 60.072 58.100 0.034 0.000 1.837 37 Y CB 1.634 40.111 38.460 0.028 0.000 1.177 37 Y HN 0.061 8.366 8.280 0.120 0.047 0.197 38 V N -4.966 115.050 119.914 0.170 0.000 2.769 38 V HA 1.152 5.432 4.120 -0.059 -0.195 0.312 38 V C -1.686 174.319 176.094 -0.150 0.000 1.061 38 V CA -3.115 59.167 62.300 -0.031 0.000 0.931 38 V CB 3.707 35.496 31.823 -0.057 0.000 1.010 38 V HN -0.590 7.720 8.190 0.200 0.000 0.433 39 G N 1.059 109.665 108.800 -0.323 0.000 2.788 39 G HA2 0.792 4.600 3.960 -0.253 0.000 0.293 39 G HA3 0.792 4.739 3.960 -0.219 -0.119 0.293 39 G C -3.083 171.392 174.900 -0.707 0.000 1.392 39 G CA -0.742 44.135 45.100 -0.372 0.000 0.810 39 G HN 0.562 8.651 8.290 -0.334 0.000 0.508 40 F N -2.372 117.563 119.950 -0.026 0.000 2.507 40 F HA 0.604 5.236 4.527 -0.002 -0.106 0.325 40 F C -1.876 173.903 175.800 -0.034 0.000 1.116 40 F CA -1.006 56.987 58.000 -0.012 0.000 0.930 40 F CB 4.260 43.264 39.000 0.007 0.000 1.146 40 F HN 0.802 9.137 8.300 0.058 0.000 0.447 41 E N 3.132 123.408 120.200 0.126 0.000 2.224 41 E HA 0.451 4.884 4.350 0.138 0.000 0.265 41 E C -2.074 174.637 176.600 0.185 0.000 0.878 41 E CA -1.128 55.341 56.400 0.115 0.000 0.759 41 E CB 4.118 33.826 29.700 0.013 0.000 1.164 41 E HN 1.039 9.494 8.360 0.159 0.000 0.414 42 M N 5.315 125.025 119.600 0.184 0.000 2.393 42 M HA 0.767 5.449 4.480 0.022 -0.188 0.316 42 M C -1.506 174.663 176.300 -0.218 0.000 1.087 42 M CA -1.329 53.993 55.300 0.038 0.000 0.937 42 M CB 4.823 37.459 32.600 0.059 0.000 1.668 42 M HN 1.063 9.397 8.290 0.253 0.107 0.438 43 G N 0.925 109.378 108.800 -0.578 0.000 2.605 43 G HA2 0.489 3.573 3.960 -1.723 0.000 0.304 43 G HA3 0.489 3.014 3.960 -2.392 0.000 0.304 43 G C -3.024 171.575 174.900 -0.503 0.000 1.333 43 G CA -0.799 43.462 45.100 -1.398 0.000 0.973 43 G HN 0.864 8.843 8.290 -0.326 0.115 0.507 44 Y N 8.353 128.431 120.300 -0.370 0.000 2.417 44 Y HA 0.338 4.833 4.550 -0.092 0.000 0.336 44 Y C -2.503 173.387 175.900 -0.017 0.000 0.961 44 Y CA -1.217 56.811 58.100 -0.121 0.000 1.215 44 Y CB 1.951 40.371 38.460 -0.067 0.000 1.120 44 Y HN 1.198 9.268 8.280 -0.164 0.112 0.499 45 D N 9.468 129.626 120.400 -0.403 0.000 2.381 45 D HA 0.356 5.082 4.640 -0.092 -0.141 0.235 45 D C -2.179 173.926 176.300 -0.325 0.000 1.068 45 D CA -1.548 52.310 54.000 -0.237 0.000 0.832 45 D CB 3.153 43.894 40.800 -0.099 0.000 1.101 45 D HN 0.637 8.773 8.370 -0.390 0.000 0.515 46 W N 7.527 128.587 121.300 -0.400 0.000 2.361 46 W HA 0.500 5.171 4.660 -0.306 -0.194 0.314 46 W C -0.880 175.585 176.519 -0.090 0.000 1.041 46 W CA -2.115 55.075 57.345 -0.259 0.000 1.241 46 W CB 1.371 30.783 29.460 -0.081 0.000 1.279 46 W HN 0.404 8.618 8.180 0.058 0.000 0.436 47 L N 10.133 131.154 121.223 -0.336 0.000 2.384 47 L HA 0.264 4.422 4.340 -0.303 0.000 0.258 47 L C -0.420 175.986 176.870 -0.774 0.000 1.266 47 L CA -1.146 53.448 54.840 -0.410 0.000 1.162 47 L CB -0.497 41.431 42.059 -0.219 0.000 1.375 47 L HN 0.788 8.910 8.230 -0.181 0.000 0.420 48 G N 5.293 113.481 108.800 -1.021 0.000 3.180 48 G HA2 -0.079 2.988 3.960 -1.487 0.000 0.252 48 G HA3 -0.079 3.199 3.960 -1.136 0.000 0.252 48 G C -0.914 173.695 174.900 -0.484 0.000 0.871 48 G CA 0.483 44.915 45.100 -1.113 0.000 1.979 48 G HN 0.261 8.010 8.290 -0.803 0.059 0.624 49 R N 1.805 122.083 120.500 -0.370 0.000 3.199 49 R HA 0.136 4.379 4.340 -0.162 0.000 0.158 49 R C -0.014 176.195 176.300 -0.152 0.000 1.302 49 R CA -0.259 55.720 56.100 -0.202 0.000 1.139 49 R CB 0.979 31.182 30.300 -0.162 0.000 1.304 49 R HN 0.118 8.053 8.270 -0.430 0.077 0.483 50 M N 2.362 121.876 119.600 -0.143 0.000 2.252 50 M HA 0.229 4.668 4.480 -0.067 0.000 0.333 50 M C -0.376 175.875 176.300 -0.083 0.000 1.111 50 M CA -2.291 52.954 55.300 -0.091 0.000 1.140 50 M CB -1.084 31.474 32.600 -0.071 0.000 1.538 50 M HN -0.137 8.060 8.290 -0.156 0.000 0.448 51 P HA 0.017 4.433 4.420 -0.007 0.000 0.271 51 P C -1.414 175.901 177.300 0.025 0.000 1.535 51 P CA 0.041 63.137 63.100 -0.006 0.000 0.820 51 P CB -1.390 30.313 31.700 0.004 0.000 1.606 52 R N -0.475 120.037 120.500 0.021 0.000 2.628 52 R HA 0.234 4.626 4.340 0.088 0.000 0.288 52 R C -0.727 175.640 176.300 0.112 0.000 0.980 52 R CA -1.443 54.698 56.100 0.068 0.000 0.891 52 R CB 2.561 32.893 30.300 0.055 0.000 1.188 52 R HN -0.212 7.925 8.270 -0.023 0.119 0.450 53 K N 4.328 124.868 120.400 0.233 0.000 2.121 53 K HA -0.089 4.679 4.320 0.746 0.000 0.235 53 K C -0.526 176.293 176.600 0.366 0.000 1.200 53 K CA 0.181 56.760 56.287 0.485 0.000 1.115 53 K CB -1.352 31.420 32.500 0.452 0.000 1.474 53 K HN 0.631 9.000 8.250 0.199 0.000 0.295 54 A N 5.379 128.333 122.820 0.222 0.000 2.906 54 A HA 0.015 4.450 4.320 0.190 0.000 0.289 54 A C -1.222 176.502 177.584 0.233 0.000 1.675 54 A CA -0.552 51.585 52.037 0.166 0.000 1.372 54 A CB -0.485 18.541 19.000 0.044 0.000 1.091 54 A HN 0.399 8.543 8.150 0.078 0.053 0.579 55 Q N 5.225 125.178 119.800 0.255 0.000 2.406 55 Q HA 0.207 4.698 4.340 0.055 -0.117 0.242 55 Q C -0.394 175.631 176.000 0.041 0.000 1.036 55 Q CA -1.158 54.718 55.803 0.121 0.000 0.904 55 Q CB 0.821 29.647 28.738 0.146 0.000 1.244 55 Q HN -0.196 8.182 8.270 0.242 0.037 0.478 56 G N 3.947 112.725 108.800 -0.036 0.000 2.504 56 G HA2 0.531 4.697 3.960 0.154 0.000 0.326 56 G HA3 0.531 4.518 3.960 0.045 0.000 0.326 56 G C -2.617 172.242 174.900 -0.069 0.000 1.073 56 G CA -0.717 44.402 45.100 0.030 0.000 1.030 56 G HN 1.117 9.328 8.290 -0.133 0.000 0.448 57 V N 6.340 126.250 119.914 -0.008 0.000 2.495 57 V HA 0.872 5.185 4.120 -0.075 -0.238 0.298 57 V C -1.432 174.667 176.094 0.009 0.000 1.031 57 V CA -2.184 60.107 62.300 -0.015 0.000 0.871 57 V CB 2.830 34.687 31.823 0.058 0.000 0.988 57 V HN 0.994 9.110 8.190 0.049 0.103 0.432 58 Q N 5.730 125.508 119.800 -0.035 0.000 2.282 58 Q HA 0.834 5.361 4.340 0.050 -0.157 0.260 58 Q C -0.960 175.049 176.000 0.014 0.000 0.964 58 Q CA -2.268 53.541 55.803 0.011 0.000 0.880 58 Q CB 2.882 31.645 28.738 0.042 0.000 1.286 58 Q HN 1.002 9.085 8.270 -0.121 0.114 0.445 59 L N -0.034 121.227 121.223 0.063 0.000 2.342 59 L HA 0.782 5.174 4.340 0.086 0.000 0.276 59 L C -1.302 175.644 176.870 0.127 0.000 0.997 59 L CA -1.060 53.832 54.840 0.088 0.000 0.838 59 L CB 0.752 42.854 42.059 0.072 0.000 1.224 59 L HN 1.040 9.315 8.230 0.074 0.000 0.416 60 T N -1.238 113.408 114.554 0.155 0.000 2.900 60 T HA 0.603 5.167 4.350 0.155 -0.121 0.295 60 T C -1.637 173.154 174.700 0.151 0.000 1.044 60 T CA -2.491 59.706 62.100 0.160 0.000 0.995 60 T CB 3.181 72.152 68.868 0.172 0.000 1.072 60 T HN 0.976 9.310 8.240 0.156 0.000 0.473 61 A N 2.591 125.471 122.820 0.101 0.000 2.276 61 A HA 0.628 4.934 4.320 -0.203 -0.108 0.316 61 A C -1.744 175.791 177.584 -0.081 0.000 1.229 61 A CA -1.749 50.246 52.037 -0.070 0.000 0.851 61 A CB 1.721 20.686 19.000 -0.059 0.000 1.165 61 A HN 1.059 9.181 8.150 0.114 0.097 0.513 62 K N 3.801 124.099 120.400 -0.171 0.000 2.221 62 K HA 0.831 5.389 4.320 0.004 -0.236 0.258 62 K C -1.600 174.942 176.600 -0.096 0.000 0.944 62 K CA -2.429 53.811 56.287 -0.078 0.000 0.823 62 K CB 3.284 35.739 32.500 -0.074 0.000 1.113 62 K HN 1.001 8.944 8.250 -0.331 0.109 0.431 63 L N 5.854 127.064 121.223 -0.021 0.000 2.277 63 L HA 0.747 5.299 4.340 -0.026 -0.228 0.284 63 L C -0.985 175.902 176.870 0.028 0.000 1.028 63 L CA -1.589 53.240 54.840 -0.019 0.000 0.835 63 L CB 2.332 44.367 42.059 -0.040 0.000 1.215 63 L HN 0.927 9.051 8.230 0.011 0.113 0.425 64 G N 6.378 115.190 108.800 0.019 0.000 2.571 64 G HA2 0.171 4.353 3.960 0.119 0.000 0.327 64 G HA3 0.171 4.134 3.960 0.005 0.000 0.327 64 G C -2.294 172.635 174.900 0.048 0.000 1.008 64 G CA -0.516 44.614 45.100 0.049 0.000 1.136 64 G HN 0.713 8.894 8.290 -0.008 0.104 0.444 65 Y N 6.638 126.887 120.300 -0.084 0.000 2.393 65 Y HA 0.448 4.894 4.550 -0.173 0.000 0.341 65 Y C -1.819 174.040 175.900 -0.069 0.000 0.988 65 Y CA -2.229 55.793 58.100 -0.130 0.000 1.078 65 Y CB 3.772 42.131 38.460 -0.168 0.000 1.203 65 Y HN 0.625 8.899 8.280 0.169 0.107 0.453 66 P HA -0.045 4.579 4.420 -0.167 -0.303 0.217 66 P C -0.007 177.166 177.300 -0.211 0.000 1.150 66 P CA 1.552 64.451 63.100 -0.337 0.000 0.832 66 P CB 0.592 32.067 31.700 -0.375 0.000 0.787 67 K N -1.788 118.455 120.400 -0.262 0.000 2.975 67 K HA -0.296 4.175 4.320 0.251 0.000 0.257 67 K C -1.182 175.426 176.600 0.013 0.000 1.005 67 K CA 0.546 56.882 56.287 0.082 0.000 0.738 67 K CB -1.410 31.206 32.500 0.193 0.000 1.236 67 K HN 0.195 7.924 8.250 -0.868 0.000 0.483 68 L N -4.941 116.248 121.223 -0.056 0.000 3.660 68 L HA -0.250 4.057 4.340 -0.056 0.000 0.440 68 L C 0.771 177.632 176.870 -0.014 0.000 1.262 68 L CA 0.200 55.020 54.840 -0.034 0.000 0.837 68 L CB -2.813 39.240 42.059 -0.009 0.000 1.689 68 L HN -0.215 7.913 8.230 -0.139 0.019 0.890 69 G N -0.338 108.452 108.800 -0.017 0.000 2.687 69 G HA2 -0.135 3.835 3.960 0.018 0.000 0.288 69 G HA3 -0.135 4.128 3.960 0.013 -0.296 0.288 69 G C 0.266 175.172 174.900 0.010 0.000 0.713 69 G CA 0.224 45.328 45.100 0.007 0.000 2.023 69 G HN -0.122 8.146 8.290 -0.037 0.000 0.529 70 T N 5.427 119.988 114.554 0.011 0.000 3.650 70 T HA -0.209 4.143 4.350 0.003 0.000 0.254 70 T C -0.593 174.117 174.700 0.018 0.000 1.130 70 T CA 1.469 63.575 62.100 0.009 0.000 0.984 70 T CB -0.605 68.266 68.868 0.006 0.000 1.039 70 T HN -0.132 8.101 8.240 0.010 0.013 0.586 71 D N 0.176 120.594 120.400 0.030 0.000 2.214 71 D HA -0.004 4.658 4.640 0.035 0.000 0.117 71 D C -1.497 174.845 176.300 0.069 0.000 1.492 71 D CA 0.389 54.417 54.000 0.047 0.000 1.198 71 D CB 2.303 43.134 40.800 0.052 0.000 2.659 71 D HN 0.340 8.614 8.370 0.030 0.115 0.232 72 D N 1.203 121.667 120.400 0.108 0.000 2.492 72 D HA 0.105 4.783 4.640 0.062 0.000 0.229 72 D C -2.193 174.228 176.300 0.202 0.000 1.345 72 D CA 1.034 55.117 54.000 0.139 0.000 0.912 72 D CB 0.302 41.225 40.800 0.205 0.000 1.526 72 D HN -0.092 8.344 8.370 0.110 0.000 0.505 73 L N 3.069 124.359 121.223 0.111 0.000 2.545 73 L HA 0.367 4.967 4.340 0.163 -0.162 0.258 73 L C -2.656 174.251 176.870 0.062 0.000 0.942 73 L CA 0.320 55.228 54.840 0.114 0.000 0.855 73 L CB 3.735 45.855 42.059 0.101 0.000 1.374 73 L HN -0.312 7.957 8.230 0.064 0.000 0.411 74 D N 3.822 124.270 120.400 0.079 0.000 2.645 74 D HA 0.509 5.169 4.640 0.032 0.000 0.228 74 D C -2.266 174.101 176.300 0.112 0.000 1.148 74 D CA -0.240 53.799 54.000 0.065 0.000 0.860 74 D CB 5.288 46.115 40.800 0.044 0.000 1.548 74 D HN 0.640 9.078 8.370 0.112 0.000 0.460 75 I N 0.907 121.537 120.570 0.101 0.000 2.460 75 I HA 0.666 4.986 4.170 0.016 -0.141 0.298 75 I C -2.602 173.596 176.117 0.136 0.000 0.989 75 I CA -2.043 59.298 61.300 0.068 0.000 1.173 75 I CB 3.325 41.343 38.000 0.031 0.000 1.338 75 I HN 0.692 8.957 8.210 0.093 0.000 0.456 76 Y N 5.271 125.580 120.300 0.014 0.000 2.361 76 Y HA 1.035 5.869 4.550 -0.019 -0.296 0.337 76 Y C -1.740 174.155 175.900 -0.007 0.000 0.965 76 Y CA -3.453 54.637 58.100 -0.016 0.000 1.091 76 Y CB 2.174 40.603 38.460 -0.051 0.000 1.182 76 Y HN 1.158 9.111 8.280 -0.359 0.112 0.450 77 T N 7.393 121.978 114.554 0.050 0.000 2.770 77 T HA 0.726 5.231 4.350 -0.030 -0.173 0.283 77 T C -0.876 173.875 174.700 0.085 0.000 0.988 77 T CA -0.978 61.134 62.100 0.020 0.000 0.957 77 T CB 1.156 70.018 68.868 -0.010 0.000 0.930 77 T HN 0.754 8.939 8.240 0.063 0.093 0.443 78 R N 6.194 126.769 120.500 0.125 0.000 2.439 78 R HA 0.963 5.632 4.340 0.096 -0.270 0.310 78 R C -1.913 174.485 176.300 0.163 0.000 0.955 78 R CA -1.855 54.330 56.100 0.141 0.000 0.853 78 R CB 1.892 32.306 30.300 0.190 0.000 1.171 78 R HN 1.178 9.516 8.270 0.112 0.000 0.449 79 L N 3.954 125.263 121.223 0.144 0.000 2.365 79 L HA 0.837 5.469 4.340 0.234 -0.152 0.273 79 L C -0.600 176.362 176.870 0.154 0.000 1.000 79 L CA -0.597 54.348 54.840 0.176 0.000 0.819 79 L CB 3.060 45.208 42.059 0.148 0.000 1.284 79 L HN 0.647 8.939 8.230 0.103 0.000 0.418 80 G N 1.832 110.732 108.800 0.168 0.000 2.498 80 G HA2 0.337 4.377 3.960 0.134 0.000 0.181 80 G HA3 0.337 4.598 3.960 0.141 -0.217 0.181 80 G C -2.651 172.333 174.900 0.140 0.000 1.169 80 G CA 1.087 46.274 45.100 0.145 0.000 0.992 80 G HN 0.715 9.122 8.290 0.195 0.000 0.490 81 G N -1.705 107.168 108.800 0.122 0.000 2.591 81 G HA2 0.948 5.334 3.960 0.123 0.000 0.306 81 G HA3 0.948 4.969 3.960 0.102 0.000 0.306 81 G C -2.631 172.333 174.900 0.108 0.000 1.334 81 G CA -1.230 43.938 45.100 0.113 0.000 0.981 81 G HN 0.250 8.610 8.290 0.117 0.000 0.491 82 M N 2.128 121.801 119.600 0.121 0.000 2.181 82 M HA 0.741 5.432 4.480 0.100 -0.152 0.323 82 M C -1.585 174.833 176.300 0.196 0.000 1.004 82 M CA -0.755 54.622 55.300 0.129 0.000 0.941 82 M CB 2.106 34.776 32.600 0.116 0.000 1.579 82 M HN 0.028 8.395 8.290 0.128 0.000 0.427 83 V N 3.399 123.408 119.914 0.158 0.000 2.680 83 V HA 0.506 4.792 4.120 0.276 0.000 0.309 83 V C -1.221 174.948 176.094 0.125 0.000 1.052 83 V CA -1.234 61.139 62.300 0.123 0.000 0.908 83 V CB 3.678 35.465 31.823 -0.059 0.000 1.001 83 V HN 0.889 9.040 8.190 0.105 0.102 0.431 84 W N 2.894 124.196 121.300 0.004 0.000 2.606 84 W HA 0.919 5.798 4.660 -0.007 -0.223 0.332 84 W C 0.107 176.636 176.519 0.017 0.000 1.052 84 W CA -1.948 55.398 57.345 0.002 0.000 1.223 84 W CB 2.293 31.750 29.460 -0.005 0.000 1.383 84 W HN 0.113 8.169 8.180 -0.206 0.000 0.524 85 R N 1.241 121.633 120.500 -0.180 0.000 3.702 85 R HA -0.677 3.645 4.340 -0.029 0.000 0.318 85 R C 0.259 176.438 176.300 -0.203 0.000 0.704 85 R CA 2.844 58.843 56.100 -0.168 0.000 1.693 85 R CB -1.415 28.776 30.300 -0.181 0.000 1.795 85 R HN 1.159 9.327 8.270 0.003 0.104 0.489 86 A N -3.240 119.378 122.820 -0.337 0.000 1.693 86 A HA -0.429 3.699 4.320 -0.320 0.000 0.227 86 A C -2.051 175.399 177.584 -0.224 0.000 0.457 86 A CA 2.592 54.473 52.037 -0.260 0.000 1.106 86 A CB -0.618 18.298 19.000 -0.139 0.000 1.453 86 A HN 0.366 8.065 8.150 -0.548 0.122 0.714 87 D N -0.898 119.407 120.400 -0.157 0.000 2.478 87 D HA 0.572 5.345 4.640 -0.123 -0.207 0.240 87 D C -0.462 175.797 176.300 -0.068 0.000 1.364 87 D CA -0.317 53.620 54.000 -0.106 0.000 0.987 87 D CB 1.944 42.703 40.800 -0.068 0.000 1.328 87 D HN -0.230 7.995 8.370 -0.132 0.066 0.584 88 T N 5.418 119.938 114.554 -0.057 0.000 2.868 88 T HA 0.120 4.467 4.350 -0.004 0.000 0.292 88 T C -1.504 173.200 174.700 0.007 0.000 1.028 88 T CA 0.391 62.486 62.100 -0.008 0.000 1.059 88 T CB 0.686 69.570 68.868 0.027 0.000 0.991 88 T HN 0.229 8.428 8.240 -0.067 0.000 0.531 89 S N 1.617 117.329 115.700 0.020 0.000 2.568 89 S HA 0.220 4.698 4.470 0.015 0.000 0.302 89 S C -1.000 173.615 174.600 0.026 0.000 1.082 89 S CA -1.058 57.154 58.200 0.020 0.000 1.009 89 S CB 0.744 63.956 63.200 0.019 0.000 1.069 89 S HN 0.118 8.446 8.310 0.031 0.000 0.500 90 D N 1.511 121.924 120.400 0.021 0.000 1.689 90 D HA 0.007 4.660 4.640 0.022 0.000 0.643 90 D C -1.039 175.269 176.300 0.014 0.000 0.804 90 D CA 0.639 54.651 54.000 0.020 0.000 1.125 90 D CB 0.594 41.408 40.800 0.024 0.000 1.506 90 D HN 0.139 8.519 8.370 0.017 0.000 0.499 91 K N 1.987 122.394 120.400 0.012 0.000 5.829 91 K HA -0.209 4.114 4.320 0.006 0.000 0.459 91 K C -1.291 175.311 176.600 0.003 0.000 1.139 91 K CA 0.088 56.379 56.287 0.006 0.000 1.349 91 K CB 0.369 32.871 32.500 0.004 0.000 1.801 91 K HN -0.050 8.209 8.250 0.013 0.000 0.385 92 D N 3.280 123.682 120.400 0.003 0.000 2.545 92 D HA -0.056 4.585 4.640 0.001 0.000 0.227 92 D C 0.511 176.805 176.300 -0.011 0.000 1.150 92 D CA -0.317 53.683 54.000 -0.000 0.000 1.046 92 D CB -0.559 40.244 40.800 0.005 0.000 1.098 92 D HN 0.181 8.554 8.370 0.005 0.000 0.502 93 G N 6.094 114.886 108.800 -0.013 0.000 4.430 93 G HA2 -0.563 3.387 3.960 -0.017 0.000 0.332 93 G HA3 -0.563 3.382 3.960 -0.024 0.000 0.332 93 G C -1.691 173.190 174.900 -0.031 0.000 1.338 93 G CA 1.233 46.321 45.100 -0.021 0.000 1.024 93 G HN 0.399 8.638 8.290 -0.007 0.047 0.750 94 N N -0.177 118.493 118.700 -0.049 0.000 3.521 94 N HA 0.014 4.716 4.740 -0.064 0.000 0.228 94 N C -0.892 174.538 175.510 -0.132 0.000 1.328 94 N CA -0.218 52.785 53.050 -0.077 0.000 0.907 94 N CB 1.829 40.271 38.487 -0.075 0.000 1.487 94 N HN -0.347 8.003 8.380 -0.050 0.000 0.503 95 G N 0.033 108.706 108.800 -0.212 0.000 2.301 95 G HA2 -0.183 3.379 3.960 -0.663 0.000 0.194 95 G HA3 -0.183 3.559 3.960 -0.365 0.000 0.194 95 G C -1.368 173.278 174.900 -0.423 0.000 1.266 95 G CA -0.330 44.501 45.100 -0.447 0.000 1.210 95 G HN 0.094 8.278 8.290 -0.176 0.000 0.524 96 Y N 2.543 122.844 120.300 0.002 0.000 2.717 96 Y HA 0.234 4.785 4.550 0.001 0.000 0.329 96 Y C -0.685 175.217 175.900 0.003 0.000 1.017 96 Y CA -1.193 56.908 58.100 0.002 0.000 1.275 96 Y CB -0.613 37.848 38.460 0.002 0.000 1.109 96 Y HN 0.040 8.146 8.280 -0.290 0.000 0.511 97 I N 2.281 122.924 120.570 0.122 0.000 2.433 97 I HA 0.259 4.471 4.170 0.069 0.000 0.292 97 I C 0.042 176.200 176.117 0.068 0.000 1.001 97 I CA -0.777 60.566 61.300 0.072 0.000 1.119 97 I CB 1.455 39.477 38.000 0.037 0.000 1.289 97 I HN -0.050 8.232 8.210 0.119 0.000 0.438 98 S N 5.991 121.723 115.700 0.053 0.000 2.573 98 S HA -0.010 4.483 4.470 0.039 0.000 0.277 98 S C 0.412 175.028 174.600 0.027 0.000 1.346 98 S CA -0.372 57.851 58.200 0.037 0.000 1.034 98 S CB 0.780 63.998 63.200 0.029 0.000 0.879 98 S HN 0.053 8.394 8.310 0.051 0.000 0.528 99 A N 4.763 127.593 122.820 0.017 0.000 2.488 99 A HA -0.053 4.272 4.320 0.009 0.000 0.249 99 A C -0.878 176.706 177.584 -0.001 0.000 1.083 99 A CA 0.396 52.436 52.037 0.006 0.000 0.768 99 A CB 0.387 19.385 19.000 -0.003 0.000 1.017 99 A HN 0.349 8.508 8.150 0.015 0.000 0.496 100 A N 6.078 128.896 122.820 -0.004 0.000 3.051 100 A HA 0.022 4.346 4.320 0.006 0.000 0.257 100 A C -1.284 176.275 177.584 -0.041 0.000 1.785 100 A CA -0.869 51.164 52.037 -0.006 0.000 1.420 100 A CB -1.074 17.930 19.000 0.006 0.000 1.063 100 A HN 0.752 8.967 8.150 -0.002 -0.066 0.630 101 E N 2.617 122.789 120.200 -0.046 0.000 2.257 101 E HA 0.087 4.569 4.350 -0.117 -0.203 0.278 101 E C -0.198 176.327 176.600 -0.126 0.000 1.049 101 E CA -0.841 55.507 56.400 -0.087 0.000 0.876 101 E CB 1.037 30.704 29.700 -0.056 0.000 1.035 101 E HN -0.289 7.984 8.360 -0.025 0.072 0.419 102 A N 7.224 129.878 122.820 -0.277 0.000 2.340 102 A HA 0.054 4.172 4.320 -0.336 0.000 0.268 102 A C -1.327 176.059 177.584 -0.331 0.000 1.100 102 A CA -0.220 51.504 52.037 -0.522 0.000 0.803 102 A CB 0.644 18.908 19.000 -1.228 0.000 1.043 102 A HN 0.353 8.206 8.150 -0.297 0.119 0.488 103 S N 1.361 116.973 115.700 -0.147 0.000 2.554 103 S HA 0.144 4.620 4.470 0.009 0.000 0.278 103 S C 0.277 174.944 174.600 0.112 0.000 1.242 103 S CA -1.096 57.144 58.200 0.067 0.000 1.051 103 S CB 1.039 64.358 63.200 0.199 0.000 0.986 103 S HN -0.143 8.138 8.310 -0.047 0.000 0.502 104 V N -2.871 117.091 119.914 0.080 0.000 2.637 104 V HA 0.071 4.250 4.120 0.099 0.000 0.296 104 V C -0.506 175.668 176.094 0.134 0.000 1.046 104 V CA 0.005 62.363 62.300 0.097 0.000 1.066 104 V CB 0.500 32.362 31.823 0.065 0.000 0.968 104 V HN 0.059 8.279 8.190 0.050 0.000 0.483 105 S N 4.671 120.458 115.700 0.145 0.000 2.596 105 S HA 0.400 4.944 4.470 0.124 0.000 0.318 105 S C -1.970 172.706 174.600 0.125 0.000 1.097 105 S CA -3.209 55.071 58.200 0.134 0.000 1.080 105 S CB 0.618 63.901 63.200 0.138 0.000 0.991 105 S HN 0.170 8.569 8.310 0.147 0.000 0.471 106 P HA 0.217 4.885 4.420 0.163 -0.150 0.268 106 P C -1.314 176.110 177.300 0.205 0.000 1.282 106 P CA -0.113 63.086 63.100 0.165 0.000 0.880 106 P CB -1.282 30.514 31.700 0.160 0.000 0.971 107 V N -0.987 119.044 119.914 0.195 0.000 2.588 107 V HA 0.796 5.079 4.120 0.074 -0.119 0.304 107 V C -2.120 174.102 176.094 0.214 0.000 1.042 107 V CA -2.722 59.658 62.300 0.134 0.000 0.877 107 V CB 3.167 35.029 31.823 0.065 0.000 0.996 107 V HN 0.705 9.002 8.190 0.179 0.000 0.425 108 F N 2.357 122.393 119.950 0.142 0.000 2.529 108 F HA 1.039 5.816 4.527 0.109 -0.184 0.320 108 F C -2.404 173.481 175.800 0.142 0.000 1.118 108 F CA -3.422 54.653 58.000 0.126 0.000 0.915 108 F CB 2.877 41.941 39.000 0.106 0.000 1.161 108 F HN 0.686 8.686 8.300 -0.499 0.000 0.445 109 A N 1.910 124.821 122.820 0.151 0.000 2.386 109 A HA 0.915 5.408 4.320 0.029 -0.156 0.311 109 A C -1.959 175.653 177.584 0.048 0.000 1.068 109 A CA -1.907 50.171 52.037 0.068 0.000 0.743 109 A CB 3.826 22.856 19.000 0.049 0.000 1.258 109 A HN 1.117 9.276 8.150 0.199 0.111 0.429 110 G N 0.556 109.352 108.800 -0.008 0.000 2.522 110 G HA2 0.661 4.544 3.960 -0.128 0.000 0.318 110 G HA3 0.661 4.591 3.960 -0.050 0.000 0.318 110 G C -1.813 172.972 174.900 -0.191 0.000 1.192 110 G CA -1.275 43.770 45.100 -0.092 0.000 0.988 110 G HN 0.428 8.726 8.290 0.014 0.000 0.480 111 G N 3.795 112.245 108.800 -0.583 0.000 2.452 111 G HA2 0.991 4.884 3.960 -0.395 0.000 0.324 111 G HA3 0.991 4.017 3.960 -1.555 0.000 0.324 111 G C -2.478 171.894 174.900 -0.879 0.000 1.214 111 G CA -1.675 42.874 45.100 -0.917 0.000 0.947 111 G HN 0.897 8.757 8.290 -0.717 0.000 0.478 112 V N -2.562 117.181 119.914 -0.285 0.000 2.555 112 V HA 0.940 5.172 4.120 -0.032 -0.131 0.302 112 V C -1.887 174.330 176.094 0.205 0.000 1.038 112 V CA -3.199 59.096 62.300 -0.008 0.000 0.887 112 V CB 2.390 34.238 31.823 0.041 0.000 0.991 112 V HN 0.868 8.882 8.190 -0.127 0.099 0.434 113 E N 3.594 123.960 120.200 0.276 0.000 2.248 113 E HA 0.938 5.674 4.350 0.273 -0.222 0.267 113 E C -2.125 174.606 176.600 0.220 0.000 0.877 113 E CA -2.830 53.734 56.400 0.274 0.000 0.759 113 E CB 3.878 33.740 29.700 0.270 0.000 1.182 113 E HN 0.944 9.445 8.360 0.234 0.000 0.418 114 Y N 4.525 124.874 120.300 0.082 0.000 2.429 114 Y HA 0.649 5.330 4.550 0.041 -0.106 0.342 114 Y C -2.381 173.542 175.900 0.038 0.000 1.004 114 Y CA -1.798 56.332 58.100 0.050 0.000 1.075 114 Y CB 4.040 42.527 38.460 0.046 0.000 1.214 114 Y HN 0.896 9.253 8.280 0.305 0.105 0.455 115 V N 1.442 120.883 119.914 -0.788 0.000 2.435 115 V HA 0.447 4.303 4.120 -0.440 0.000 0.290 115 V C -0.126 175.322 176.094 -1.076 0.000 1.030 115 V CA -2.830 59.062 62.300 -0.680 0.000 0.881 115 V CB 2.036 33.659 31.823 -0.333 0.000 0.983 115 V HN 0.485 8.613 8.190 -0.746 -0.386 0.445 116 I N -0.541 119.686 120.570 -0.571 0.000 2.705 116 I HA -0.110 3.945 4.170 -0.192 0.000 0.291 116 I C -0.869 175.181 176.117 -0.111 0.000 1.146 116 I CA 0.001 61.163 61.300 -0.230 0.000 1.383 116 I CB -1.724 36.277 38.000 0.002 0.000 1.454 116 I HN -0.055 7.951 8.210 -0.340 0.000 0.581 117 R N 9.400 129.887 120.500 -0.021 0.000 2.878 117 R HA -0.040 4.291 4.340 -0.015 0.000 0.239 117 R C -0.931 175.415 176.300 0.077 0.000 1.515 117 R CA 0.649 56.772 56.100 0.038 0.000 1.210 117 R CB -1.254 29.096 30.300 0.084 0.000 1.209 117 R HN 0.036 8.340 8.270 0.057 0.000 0.610 118 R N 1.298 121.824 120.500 0.042 0.000 4.463 118 R HA -0.020 4.345 4.340 0.040 0.000 0.244 118 R C -1.700 174.614 176.300 0.025 0.000 0.918 118 R CA -0.523 55.603 56.100 0.043 0.000 0.668 118 R CB 1.690 32.030 30.300 0.065 0.000 1.969 118 R HN -0.329 7.928 8.270 0.014 0.021 0.368 119 R N 2.188 122.705 120.500 0.028 0.000 2.498 119 R HA -0.148 4.202 4.340 0.017 0.000 0.334 119 R C -0.360 175.949 176.300 0.015 0.000 1.106 119 R CA 1.269 57.382 56.100 0.022 0.000 0.995 119 R CB -1.205 29.111 30.300 0.028 0.000 0.989 119 R HN 0.297 8.589 8.270 0.036 0.000 0.455 120 I N 2.719 123.291 120.570 0.003 0.000 7.686 120 I HA -0.345 3.815 4.170 -0.015 0.000 0.126 120 I C -0.830 175.265 176.117 -0.036 0.000 1.840 120 I CA 0.379 61.672 61.300 -0.012 0.000 2.048 120 I CB -1.644 36.356 38.000 -0.000 0.000 3.688 120 I HN 0.170 8.382 8.210 0.003 0.000 0.172 121 T N 3.921 118.446 114.554 -0.049 0.000 2.684 121 T HA -0.074 4.373 4.350 -0.100 -0.157 0.267 121 T C -0.386 174.249 174.700 -0.109 0.000 1.036 121 T CA 3.610 65.658 62.100 -0.086 0.000 1.148 121 T CB -0.511 68.306 68.868 -0.084 0.000 0.863 121 T HN 0.287 8.506 8.240 -0.036 0.000 0.436 122 P HA 0.168 4.508 4.420 -0.134 0.000 0.237 122 P C -1.715 175.466 177.300 -0.199 0.000 1.788 122 P CA 0.139 63.169 63.100 -0.117 0.000 1.061 122 P CB -1.403 30.263 31.700 -0.056 0.000 1.967 123 E N 1.123 121.171 120.200 -0.255 0.000 3.567 123 E HA 0.013 3.912 4.350 -0.752 0.000 0.207 123 E C -2.211 174.153 176.600 -0.394 0.000 1.278 123 E CA -0.303 55.859 56.400 -0.397 0.000 1.316 123 E CB 2.193 31.826 29.700 -0.111 0.000 2.414 123 E HN 0.094 8.274 8.360 -0.194 0.064 0.544 124 I N -5.673 114.828 120.570 -0.116 0.000 2.569 124 I HA 0.945 5.315 4.170 -0.041 -0.224 0.296 124 I C -2.026 174.064 176.117 -0.045 0.000 1.028 124 I CA -3.074 58.213 61.300 -0.022 0.000 1.082 124 I CB 3.705 41.759 38.000 0.091 0.000 1.264 124 I HN -0.530 7.635 8.210 -0.075 0.000 0.429 125 A N 3.833 126.639 122.820 -0.024 0.000 2.271 125 A HA 0.819 5.266 4.320 -0.062 -0.164 0.317 125 A C -0.411 177.215 177.584 0.070 0.000 1.245 125 A CA -2.209 49.823 52.037 -0.009 0.000 0.857 125 A CB 2.013 21.006 19.000 -0.011 0.000 1.175 125 A HN 1.035 9.061 8.150 -0.017 0.113 0.512 126 T N 9.234 123.872 114.554 0.140 0.000 2.737 126 T HA 0.198 4.760 4.350 0.142 -0.127 0.296 126 T C -0.774 174.043 174.700 0.195 0.000 0.922 126 T CA 0.938 63.152 62.100 0.189 0.000 1.079 126 T CB 0.121 69.162 68.868 0.287 0.000 0.892 126 T HN 0.777 9.107 8.240 0.150 0.000 0.514 127 R N 5.742 126.337 120.500 0.159 0.000 2.621 127 R HA 1.013 5.722 4.340 0.245 -0.222 0.292 127 R C -2.261 174.118 176.300 0.132 0.000 0.969 127 R CA -2.431 53.788 56.100 0.199 0.000 0.887 127 R CB 3.440 33.876 30.300 0.228 0.000 1.180 127 R HN 1.185 9.420 8.270 0.123 0.108 0.450 128 L N -1.198 120.098 121.223 0.122 0.000 2.372 128 L HA 0.804 5.250 4.340 -0.062 -0.143 0.273 128 L C -1.886 174.889 176.870 -0.158 0.000 0.989 128 L CA -1.100 53.743 54.840 0.006 0.000 0.841 128 L CB 1.983 44.125 42.059 0.139 0.000 1.225 128 L HN 0.923 9.253 8.230 0.166 0.000 0.414 129 E N 4.112 124.070 120.200 -0.404 0.000 2.183 129 E HA 0.486 4.751 4.350 -0.367 -0.135 0.271 129 E C -2.073 174.011 176.600 -0.860 0.000 0.919 129 E CA -2.185 53.944 56.400 -0.451 0.000 0.781 129 E CB 4.713 34.306 29.700 -0.177 0.000 1.140 129 E HN 1.074 9.094 8.360 -0.384 0.110 0.402 130 Y N 4.857 125.127 120.300 -0.049 0.000 2.388 130 Y HA 0.552 5.310 4.550 0.056 -0.174 0.328 130 Y C -1.018 174.894 175.900 0.019 0.000 0.963 130 Y CA -1.527 56.572 58.100 -0.002 0.000 1.240 130 Y CB 1.202 39.629 38.460 -0.056 0.000 1.118 130 Y HN 0.969 9.043 8.280 -0.151 0.116 0.484 131 Q N 3.905 123.760 119.800 0.091 0.000 2.360 131 Q HA 0.270 4.616 4.340 0.011 0.000 0.254 131 Q C -1.718 174.373 176.000 0.152 0.000 0.975 131 Q CA -1.308 54.534 55.803 0.065 0.000 0.912 131 Q CB 1.587 30.346 28.738 0.035 0.000 1.212 131 Q HN 0.875 9.087 8.270 0.080 0.106 0.452 132 W N 7.128 128.160 121.300 -0.446 0.000 2.689 132 W HA 0.711 5.360 4.660 -0.319 -0.180 0.340 132 W C -0.853 175.100 176.519 -0.943 0.000 1.060 132 W CA -1.681 55.280 57.345 -0.640 0.000 1.218 132 W CB 4.190 33.257 29.460 -0.656 0.000 1.410 132 W HN 1.234 9.161 8.180 -0.248 0.104 0.528 133 T N 2.237 116.560 114.554 -0.385 0.000 2.908 133 T HA 0.406 4.704 4.350 -0.086 0.000 0.290 133 T C -0.700 174.039 174.700 0.065 0.000 1.034 133 T CA -1.856 60.163 62.100 -0.134 0.000 1.010 133 T CB 1.627 70.449 68.868 -0.077 0.000 1.068 133 T HN 0.110 8.105 8.240 -0.407 0.000 0.481 134 N N 5.922 124.781 118.700 0.265 0.000 3.733 134 N HA -0.437 4.448 4.740 0.243 0.000 0.228 134 N C -1.729 173.988 175.510 0.344 0.000 0.875 134 N CA 1.748 54.943 53.050 0.242 0.000 0.959 134 N CB 0.154 38.692 38.487 0.084 0.000 0.790 134 N HN 0.271 8.810 8.380 0.264 0.000 0.647 135 N N 1.498 120.316 118.700 0.196 0.000 2.471 135 N HA 0.062 4.990 4.740 0.313 0.000 0.288 135 N C -0.968 174.638 175.510 0.160 0.000 1.220 135 N CA -0.117 53.054 53.050 0.202 0.000 0.893 135 N CB 0.837 39.389 38.487 0.108 0.000 1.256 135 N HN 0.233 8.685 8.380 0.121 0.000 0.534 136 A N -0.175 122.770 122.820 0.209 0.000 6.484 136 A HA -0.184 4.278 4.320 0.237 0.000 0.261 136 A C -0.576 177.112 177.584 0.174 0.000 2.084 136 A CA 0.620 52.772 52.037 0.192 0.000 0.721 136 A CB -0.411 18.642 19.000 0.089 0.000 1.059 136 A HN 0.131 8.404 8.150 0.205 0.000 0.382 137 S N 1.017 116.789 115.700 0.120 0.000 2.962 137 S HA -0.101 4.340 4.470 -0.048 0.000 0.320 137 S C -0.796 173.665 174.600 -0.232 0.000 1.186 137 S CA 0.547 58.735 58.200 -0.021 0.000 1.180 137 S CB -0.668 62.579 63.200 0.078 0.000 1.491 137 S HN 0.033 8.417 8.310 0.123 0.000 0.556 138 D N 4.613 124.705 120.400 -0.514 0.000 2.736 138 D HA 0.151 4.643 4.640 -0.247 0.000 0.251 138 D C -0.677 175.343 176.300 -0.467 0.000 1.348 138 D CA 0.400 54.159 54.000 -0.402 0.000 1.160 138 D CB 1.430 42.041 40.800 -0.315 0.000 0.928 138 D HN -0.035 7.791 8.370 -0.861 0.027 0.228 139 N N -0.625 117.731 118.700 -0.573 0.000 2.352 139 N HA 0.252 4.970 4.740 -0.346 -0.186 0.291 139 N C -1.644 173.503 175.510 -0.605 0.000 1.040 139 N CA -0.264 52.523 53.050 -0.438 0.000 0.864 139 N CB 3.901 42.248 38.487 -0.233 0.000 1.440 139 N HN -0.480 7.519 8.380 -0.635 0.000 0.483 140 G N 0.439 108.996 108.800 -0.406 0.000 2.452 140 G HA2 0.777 4.842 3.960 -0.161 0.000 0.324 140 G HA3 0.777 4.814 3.960 0.128 0.000 0.324 140 G C -3.083 171.864 174.900 0.079 0.000 1.214 140 G CA -1.307 43.720 45.100 -0.122 0.000 0.947 140 G HN 0.655 9.123 8.290 -0.274 -0.343 0.478 141 M N 3.954 123.637 119.600 0.138 0.000 2.383 141 M HA 0.895 5.646 4.480 0.132 -0.192 0.325 141 M C -2.237 174.143 176.300 0.134 0.000 1.092 141 M CA -1.457 53.914 55.300 0.119 0.000 0.961 141 M CB 4.223 36.852 32.600 0.048 0.000 1.672 141 M HN 1.097 9.367 8.290 0.162 0.116 0.438 142 L N 2.701 124.011 121.223 0.146 0.000 2.283 142 L HA 0.729 5.080 4.340 -0.169 -0.113 0.281 142 L C -1.518 175.353 176.870 0.002 0.000 1.033 142 L CA -1.167 53.712 54.840 0.065 0.000 0.848 142 L CB -0.499 41.735 42.059 0.291 0.000 1.226 142 L HN 0.992 9.339 8.230 0.194 0.000 0.429 143 S N 5.297 120.880 115.700 -0.195 0.000 2.437 143 S HA 0.586 5.155 4.470 -0.112 -0.167 0.305 143 S C -1.387 173.111 174.600 -0.170 0.000 1.109 143 S CA -0.592 57.510 58.200 -0.163 0.000 1.099 143 S CB 1.242 64.331 63.200 -0.185 0.000 1.004 143 S HN 0.859 8.939 8.310 -0.384 0.000 0.475 144 L N 0.400 121.589 121.223 -0.056 0.000 2.422 144 L HA 1.065 5.554 4.340 -0.031 -0.168 0.264 144 L C -1.405 175.477 176.870 0.020 0.000 0.984 144 L CA -2.021 52.821 54.840 0.003 0.000 0.819 144 L CB 3.582 45.694 42.059 0.088 0.000 1.330 144 L HN 0.871 8.977 8.230 -0.026 0.108 0.410 145 G N -0.423 108.394 108.800 0.027 0.000 2.348 145 G HA2 0.674 4.670 3.960 0.059 0.000 0.296 145 G HA3 0.674 4.789 3.960 0.009 -0.149 0.296 145 G C -3.178 171.752 174.900 0.051 0.000 1.258 145 G CA 0.821 45.943 45.100 0.036 0.000 0.868 145 G HN 0.717 9.030 8.290 0.038 0.000 0.488 146 V N -5.033 114.908 119.914 0.045 0.000 2.656 146 V HA 1.086 5.454 4.120 0.063 -0.211 0.307 146 V C -1.766 174.338 176.094 0.017 0.000 1.051 146 V CA -3.328 59.003 62.300 0.051 0.000 0.893 146 V CB 3.413 35.280 31.823 0.074 0.000 0.999 146 V HN 0.431 8.643 8.190 0.036 0.000 0.426 147 S N 1.882 117.582 115.700 0.001 0.000 2.473 147 S HA 0.365 4.761 4.470 -0.124 0.000 0.307 147 S C -1.584 173.014 174.600 -0.004 0.000 1.094 147 S CA -1.548 56.602 58.200 -0.085 0.000 1.070 147 S CB 2.250 65.343 63.200 -0.178 0.000 1.019 147 S HN 0.578 8.902 8.310 0.023 0.000 0.480 148 Y N 5.248 125.465 120.300 -0.138 0.000 2.342 148 Y HA 0.715 5.518 4.550 -0.040 -0.277 0.334 148 Y C -1.089 174.773 175.900 -0.063 0.000 1.067 148 Y CA -1.455 56.603 58.100 -0.070 0.000 1.128 148 Y CB 3.076 41.506 38.460 -0.050 0.000 1.200 148 Y HN 1.046 9.223 8.280 0.030 0.122 0.464 149 R N 5.889 126.243 120.500 -0.244 0.000 2.370 149 R HA -0.088 4.273 4.340 -0.159 -0.116 0.309 149 R C 0.847 177.250 176.300 0.171 0.000 1.059 149 R CA -0.119 55.884 56.100 -0.161 0.000 0.981 149 R CB -1.136 29.033 30.300 -0.219 0.000 0.972 149 R HN 0.047 7.967 8.270 -0.583 0.000 0.437 150 F N 0.843 120.886 119.950 0.155 0.000 2.546 150 F HA -0.535 4.129 4.527 0.229 0.000 0.723 150 F C -0.312 175.510 175.800 0.037 0.000 0.485 150 F CA 2.996 61.108 58.000 0.187 0.000 0.728 150 F CB -1.052 38.027 39.000 0.132 0.000 1.601 150 F HN 1.097 9.167 8.300 -0.224 0.095 0.271 151 G N -2.622 106.419 108.800 0.403 0.000 2.799 151 G HA2 -0.440 3.475 3.960 -0.076 0.000 0.271 151 G HA3 -0.440 3.453 3.960 -0.113 0.000 0.271 151 G C -0.070 174.750 174.900 -0.132 0.000 1.067 151 G CA -0.222 44.897 45.100 0.032 0.000 1.251 151 G HN -0.339 8.334 8.290 0.723 0.051 0.560 152 Q N 0.999 120.780 119.800 -0.032 0.000 2.096 152 Q HA -0.386 3.898 4.340 -0.093 0.000 0.204 152 Q C 1.940 177.856 176.000 -0.139 0.000 0.982 152 Q CA 2.063 57.816 55.803 -0.082 0.000 0.850 152 Q CB -0.105 28.610 28.738 -0.038 0.000 0.901 152 Q HN 0.358 8.692 8.270 0.106 0.000 0.422 153 G N 0.338 109.045 108.800 -0.156 0.000 3.008 153 G HA2 -0.026 3.856 3.960 -0.130 0.000 0.272 153 G HA3 -0.026 3.843 3.960 -0.152 0.000 0.272 153 G C -1.555 173.228 174.900 -0.195 0.000 0.764 153 G CA -0.704 44.301 45.100 -0.158 0.000 2.029 153 G HN 0.099 8.291 8.290 -0.163 0.000 0.587 154 E N 5.082 125.148 120.200 -0.223 0.000 1.833 154 E HA -0.208 3.942 4.350 -0.332 0.000 0.258 154 E C -0.656 175.837 176.600 -0.178 0.000 1.257 154 E CA -0.423 55.810 56.400 -0.279 0.000 1.003 154 E CB -0.414 29.063 29.700 -0.372 0.000 1.068 154 E HN -0.324 7.858 8.360 -0.212 0.051 0.422 155 A N 6.184 128.912 122.820 -0.154 0.000 2.541 155 A HA -0.048 4.211 4.320 -0.102 0.000 0.293 155 A C -0.982 176.542 177.584 -0.100 0.000 1.307 155 A CA -0.035 51.935 52.037 -0.112 0.000 0.978 155 A CB -0.459 18.483 19.000 -0.098 0.000 1.111 155 A HN -0.214 7.799 8.150 -0.172 0.034 0.535 156 A N 0.000 122.762 122.820 -0.097 0.000 2.254 156 A HA 0.000 4.258 4.320 -0.103 0.000 0.244 156 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 156 A CB 0.000 18.956 19.000 -0.073 0.000 0.831 156 A HN 0.000 8.094 8.150 -0.093 0.000 0.486