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 1diu_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAFLWAQDRD GLIGKDGHLP WHLPDDLHYF RAQTVGKIMV VGRRTYESFP DATA SEQUENCE KRPLPERTNV VLTHQEDYQA QGAVVVHDVA AVFAYAKQHP DQELVIAGGA DATA SEQUENCE QIFTAFKDDV DTLLVTRLAG SFEGDTKMIP LNWDDFTKVS SRTVEDTNPA DATA SEQUENCE LTHTYEVWQK KA 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 T HA 0.000 4.431 4.350 0.134 0.000 0.228 1 T C 0.000 174.784 174.700 0.140 0.000 1.109 1 T CA 0.000 62.192 62.100 0.153 0.000 1.349 1 T CB 0.000 68.999 68.868 0.218 0.000 0.612 2 A N 5.642 128.555 122.820 0.155 0.000 2.306 2 A HA 0.938 5.536 4.320 0.170 -0.176 0.330 2 A C -2.407 175.413 177.584 0.393 0.000 1.146 2 A CA -2.445 49.712 52.037 0.200 0.000 0.827 2 A CB 3.067 22.161 19.000 0.156 0.000 1.178 2 A HN 1.018 9.245 8.150 0.127 0.000 0.490 3 F N -0.265 119.808 119.950 0.204 0.000 2.427 3 F HA 0.856 5.804 4.527 0.368 -0.200 0.346 3 F C -1.302 174.764 175.800 0.443 0.000 1.120 3 F CA -3.391 54.796 58.000 0.311 0.000 1.033 3 F CB 3.112 42.194 39.000 0.137 0.000 1.126 3 F HN 0.554 9.095 8.300 0.402 0.000 0.462 4 L N 5.869 127.448 121.223 0.594 0.000 2.283 4 L HA 0.461 5.106 4.340 0.331 -0.107 0.281 4 L C -2.223 175.044 176.870 0.662 0.000 1.033 4 L CA -0.933 54.155 54.840 0.413 0.000 0.848 4 L CB 1.268 43.382 42.059 0.092 0.000 1.226 4 L HN 0.863 9.343 8.230 0.592 0.104 0.429 5 W N 4.301 125.776 121.300 0.291 0.000 3.018 5 W HA 0.540 5.446 4.660 0.411 0.000 0.352 5 W C -3.331 173.374 176.519 0.310 0.000 1.230 5 W CA -1.079 56.458 57.345 0.320 0.000 1.162 5 W CB 2.853 32.429 29.460 0.193 0.000 1.483 5 W HN 0.519 8.968 8.180 0.447 0.000 0.584 6 A N 0.211 123.285 122.820 0.423 0.000 2.398 6 A HA 0.701 5.176 4.320 -0.054 -0.188 0.301 6 A C -2.244 175.585 177.584 0.408 0.000 1.041 6 A CA -1.211 50.961 52.037 0.224 0.000 0.711 6 A CB 2.792 21.981 19.000 0.315 0.000 1.240 6 A HN -0.007 8.566 8.150 0.705 0.000 0.420 7 Q N 1.163 121.059 119.800 0.161 0.000 2.416 7 Q HA 1.018 5.929 4.340 0.602 -0.210 0.281 7 Q C -1.197 174.812 176.000 0.015 0.000 1.067 7 Q CA -2.557 53.442 55.803 0.327 0.000 0.809 7 Q CB 4.345 33.337 28.738 0.424 0.000 1.418 7 Q HN 0.804 9.026 8.270 -0.080 0.000 0.411 8 D N 1.570 122.071 120.400 0.168 0.000 2.414 8 D HA 0.132 4.765 4.640 -0.012 0.000 0.259 8 D C 1.564 177.926 176.300 0.102 0.000 1.269 8 D CA -0.836 53.245 54.000 0.135 0.000 1.028 8 D CB 1.421 42.485 40.800 0.440 0.000 1.093 8 D HN -0.026 8.596 8.370 0.422 0.000 0.545 9 R N -2.256 118.293 120.500 0.081 0.000 2.193 9 R HA -0.253 4.090 4.340 0.004 0.000 0.229 9 R C 0.487 176.813 176.300 0.044 0.000 1.110 9 R CA 2.285 58.405 56.100 0.034 0.000 0.988 9 R CB -0.242 30.062 30.300 0.006 0.000 0.871 9 R HN 0.108 8.443 8.270 0.109 0.000 0.458 10 D N -3.413 117.039 120.400 0.087 0.000 2.369 10 D HA 0.170 4.842 4.640 0.053 0.000 0.211 10 D C -0.247 176.121 176.300 0.115 0.000 1.077 10 D CA -0.034 54.015 54.000 0.083 0.000 0.842 10 D CB 0.783 41.634 40.800 0.085 0.000 0.947 10 D HN -0.341 8.478 8.370 0.126 -0.374 0.509 11 G N -2.167 106.728 108.800 0.157 0.000 2.176 11 G HA2 -0.422 3.849 3.960 0.251 0.000 0.232 11 G HA3 -0.422 3.638 3.960 0.167 0.000 0.232 11 G C -1.334 173.709 174.900 0.239 0.000 0.986 11 G CA -0.031 45.192 45.100 0.205 0.000 0.643 11 G HN 0.135 8.453 8.290 0.157 0.066 0.522 12 L N 1.551 122.927 121.223 0.254 0.000 2.490 12 L HA -0.135 4.403 4.340 0.182 -0.088 0.274 12 L C -0.390 176.680 176.870 0.334 0.000 1.201 12 L CA 1.295 56.290 54.840 0.258 0.000 0.869 12 L CB 0.637 42.862 42.059 0.277 0.000 1.123 12 L HN -0.139 8.555 8.230 0.244 -0.318 0.484 13 I N -2.567 118.135 120.570 0.219 0.000 4.323 13 I HA 0.684 5.101 4.170 0.412 0.000 0.328 13 I C -0.790 175.282 176.117 -0.075 0.000 1.310 13 I CA -0.873 60.553 61.300 0.210 0.000 1.186 13 I CB 2.100 40.266 38.000 0.276 0.000 1.130 13 I HN 0.742 8.911 8.210 0.137 0.123 0.411 14 G N -1.606 107.124 108.800 -0.117 0.000 2.684 14 G HA2 0.431 4.264 3.960 -0.360 0.000 0.290 14 G HA3 0.431 4.276 3.960 -0.191 0.000 0.290 14 G C -3.475 171.271 174.900 -0.258 0.000 1.425 14 G CA -0.132 44.822 45.100 -0.242 0.000 0.822 14 G HN -0.498 7.770 8.290 -0.037 0.000 0.482 15 K N 0.008 120.171 120.400 -0.396 0.000 2.619 15 K HA 0.234 4.513 4.320 -0.267 -0.120 0.251 15 K C -1.510 174.652 176.600 -0.731 0.000 0.987 15 K CA -0.242 55.789 56.287 -0.426 0.000 0.844 15 K CB 2.809 35.075 32.500 -0.389 0.000 1.237 15 K HN 0.570 8.533 8.250 -0.480 0.000 0.447 16 D N 7.409 127.535 120.400 -0.457 0.000 2.800 16 D HA -0.332 4.237 4.640 -0.200 -0.049 0.232 16 D C -0.002 176.098 176.300 -0.332 0.000 1.137 16 D CA 1.667 55.456 54.000 -0.352 0.000 0.718 16 D CB -1.605 39.069 40.800 -0.210 0.000 1.084 16 D HN 0.999 9.774 8.370 -0.286 -0.576 0.432 17 G N -4.320 104.302 108.800 -0.295 0.000 2.159 17 G HA2 -0.482 3.374 3.960 -0.173 0.000 0.256 17 G HA3 -0.482 3.412 3.960 -0.111 0.000 0.256 17 G C -1.583 173.216 174.900 -0.168 0.000 0.977 17 G CA 0.577 45.566 45.100 -0.185 0.000 0.652 17 G HN 0.556 8.660 8.290 -0.289 0.012 0.531 18 H N -3.931 115.033 119.070 -0.177 0.000 2.959 18 H HA 0.462 4.880 4.556 -0.230 0.000 0.296 18 H C -1.460 173.695 175.328 -0.288 0.000 1.421 18 H CA -2.806 53.112 56.048 -0.217 0.000 1.206 18 H CB 1.741 31.393 29.762 -0.184 0.000 1.891 18 H HN -0.203 7.517 8.280 -0.659 0.165 0.573 19 L N -0.227 120.868 121.223 -0.213 0.000 2.395 19 L HA 0.258 4.222 4.340 -0.626 0.000 0.269 19 L C -0.597 176.000 176.870 -0.455 0.000 1.133 19 L CA -1.071 53.451 54.840 -0.529 0.000 0.812 19 L CB 0.361 42.084 42.059 -0.560 0.000 1.125 19 L HN 0.411 8.594 8.230 -0.078 0.000 0.452 20 P HA 0.122 4.412 4.420 -0.217 0.000 0.249 20 P C -1.976 175.064 177.300 -0.433 0.000 1.229 20 P CA 0.316 63.102 63.100 -0.523 0.000 0.788 20 P CB 0.568 32.031 31.700 -0.396 0.000 1.072 21 W N -5.192 115.970 121.300 -0.230 0.000 3.098 21 W HA 0.243 4.813 4.660 -0.150 0.000 0.367 21 W C -2.456 174.040 176.519 -0.039 0.000 1.163 21 W CA -2.726 54.444 57.345 -0.291 0.000 1.113 21 W CB 0.987 30.008 29.460 -0.731 0.000 1.501 21 W HN -1.042 6.286 8.180 -1.313 0.065 0.598 22 H N 1.391 120.592 119.070 0.219 0.000 3.181 22 H HA 0.165 4.785 4.556 0.107 0.000 0.331 22 H C -1.980 173.442 175.328 0.157 0.000 0.988 22 H CA 0.370 56.498 56.048 0.133 0.000 1.449 22 H CB 1.330 31.118 29.762 0.044 0.000 1.749 22 H HN -0.002 8.522 8.280 0.405 0.000 0.501 23 L N 7.530 128.628 121.223 -0.209 0.000 2.489 23 L HA 0.504 4.666 4.340 -0.296 0.000 0.257 23 L C -2.358 174.329 176.870 -0.304 0.000 1.215 23 L CA -2.263 52.425 54.840 -0.253 0.000 0.915 23 L CB 0.969 42.850 42.059 -0.298 0.000 1.146 23 L HN 0.290 8.455 8.230 -0.109 0.000 0.494 24 P HA -0.260 3.899 4.420 -0.434 0.000 0.215 24 P C 0.725 177.843 177.300 -0.302 0.000 1.153 24 P CA 2.743 65.599 63.100 -0.407 0.000 0.853 24 P CB 0.174 31.715 31.700 -0.264 0.000 0.788 25 D N -4.213 116.143 120.400 -0.072 0.000 2.133 25 D HA -0.397 4.462 4.640 0.365 0.000 0.192 25 D C 1.880 178.298 176.300 0.197 0.000 1.001 25 D CA 3.336 57.431 54.000 0.160 0.000 0.844 25 D CB -0.287 40.656 40.800 0.238 0.000 0.944 25 D HN 0.141 8.470 8.370 -0.067 0.000 0.447 26 D N -1.584 118.861 120.400 0.075 0.000 2.219 26 D HA -0.162 4.719 4.640 0.402 0.000 0.205 26 D C 2.154 178.631 176.300 0.295 0.000 0.970 26 D CA 2.370 56.492 54.000 0.204 0.000 0.851 26 D CB 0.094 40.865 40.800 -0.048 0.000 0.943 26 D HN -0.505 7.759 8.370 -0.104 0.044 0.488 27 L N -1.696 119.609 121.223 0.135 0.000 2.341 27 L HA -0.189 4.351 4.340 0.334 0.000 0.214 27 L C 2.076 179.025 176.870 0.132 0.000 1.115 27 L CA 2.217 57.147 54.840 0.150 0.000 0.820 27 L CB -0.277 41.791 42.059 0.015 0.000 0.944 27 L HN -0.659 7.532 8.230 -0.011 0.032 0.452 28 H N 0.312 119.496 119.070 0.191 0.000 2.321 28 H HA -0.318 4.321 4.556 0.138 0.000 0.300 28 H C 2.349 177.799 175.328 0.203 0.000 1.087 28 H CA 3.411 59.559 56.048 0.167 0.000 1.319 28 H CB -0.254 29.585 29.762 0.129 0.000 1.379 28 H HN -0.110 7.987 8.280 -0.170 0.082 0.501 29 Y N -0.150 120.254 120.300 0.175 0.000 2.509 29 Y HA -0.329 4.229 4.550 0.014 0.000 0.293 29 Y C 1.263 177.224 175.900 0.102 0.000 1.133 29 Y CA 1.765 59.897 58.100 0.053 0.000 1.283 29 Y CB -0.283 38.106 38.460 -0.118 0.000 1.001 29 Y HN -0.591 7.949 8.280 0.434 0.000 0.555 30 F N 1.351 121.426 119.950 0.209 0.000 2.051 30 F HA -0.475 4.107 4.527 0.091 0.000 0.296 30 F C 1.496 177.313 175.800 0.028 0.000 1.122 30 F CA 3.436 61.506 58.000 0.116 0.000 1.201 30 F CB 0.055 39.159 39.000 0.172 0.000 0.978 30 F HN -0.543 7.941 8.300 0.485 0.107 0.472 31 R N -1.844 118.870 120.500 0.357 0.000 2.117 31 R HA -0.507 3.990 4.340 0.262 0.000 0.243 31 R C 0.938 177.276 176.300 0.063 0.000 1.143 31 R CA 3.122 59.348 56.100 0.210 0.000 0.968 31 R CB 0.158 30.564 30.300 0.177 0.000 0.863 31 R HN -0.425 8.071 8.270 0.376 0.000 0.444 32 A N -5.553 117.274 122.820 0.011 0.000 2.108 32 A HA 0.039 4.385 4.320 -0.031 -0.044 0.206 32 A C 2.483 179.979 177.584 -0.146 0.000 1.212 32 A CA 1.010 53.017 52.037 -0.048 0.000 0.843 32 A CB 0.202 19.193 19.000 -0.016 0.000 0.902 32 A HN -0.665 7.491 8.150 0.049 0.024 0.477 33 Q N -1.090 118.537 119.800 -0.288 0.000 2.364 33 Q HA -0.181 3.981 4.340 -0.298 0.000 0.209 33 Q C 0.946 176.786 176.000 -0.266 0.000 0.977 33 Q CA 2.099 57.683 55.803 -0.365 0.000 0.885 33 Q CB 0.014 28.364 28.738 -0.648 0.000 0.941 33 Q HN -0.293 7.801 8.270 -0.294 0.000 0.464 34 T N -4.881 109.532 114.554 -0.235 0.000 3.339 34 T HA 0.211 4.477 4.350 -0.140 0.000 0.292 34 T C -0.576 174.076 174.700 -0.081 0.000 1.012 34 T CA -1.738 60.260 62.100 -0.169 0.000 0.937 34 T CB 1.021 69.746 68.868 -0.239 0.000 1.164 34 T HN -0.532 7.525 8.240 -0.209 0.058 0.509 35 V N -0.281 119.599 119.914 -0.057 0.000 2.450 35 V HA -0.296 3.816 4.120 -0.013 0.000 0.281 35 V C 0.522 176.600 176.094 -0.027 0.000 1.019 35 V CA 0.082 62.367 62.300 -0.026 0.000 1.062 35 V CB -2.275 29.540 31.823 -0.014 0.000 0.979 35 V HN -0.718 7.299 8.190 -0.077 0.127 0.477 36 G N 7.090 115.880 108.800 -0.017 0.000 2.194 36 G HA2 -0.441 3.517 3.960 -0.002 0.000 0.236 36 G HA3 -0.441 3.512 3.960 -0.011 0.000 0.236 36 G C -1.255 173.640 174.900 -0.009 0.000 0.987 36 G CA 0.320 45.414 45.100 -0.010 0.000 0.635 36 G HN 0.947 9.115 8.290 -0.013 0.115 0.520 37 K N -1.275 119.112 120.400 -0.022 0.000 2.354 37 K HA 0.330 4.650 4.320 0.001 0.000 0.238 37 K C -1.667 174.925 176.600 -0.013 0.000 1.068 37 K CA -1.908 54.369 56.287 -0.016 0.000 0.925 37 K CB 2.785 35.260 32.500 -0.041 0.000 1.286 37 K HN -1.019 7.211 8.250 -0.034 0.000 0.500 38 I N -0.183 120.386 120.570 -0.002 0.000 2.291 38 I HA 0.080 4.351 4.170 -0.018 -0.112 0.292 38 I C -1.139 174.942 176.117 -0.060 0.000 1.064 38 I CA -0.004 61.289 61.300 -0.010 0.000 1.269 38 I CB 0.226 38.266 38.000 0.067 0.000 1.418 38 I HN 0.283 8.499 8.210 0.010 0.000 0.485 39 M N 9.465 129.020 119.600 -0.075 0.000 2.094 39 M HA 0.426 4.983 4.480 -0.088 -0.130 0.348 39 M C -2.124 174.118 176.300 -0.097 0.000 1.267 39 M CA -0.743 54.513 55.300 -0.074 0.000 1.125 39 M CB 1.410 33.991 32.600 -0.031 0.000 1.527 39 M HN 0.792 9.040 8.290 -0.070 0.000 0.447 40 V N 8.511 128.329 119.914 -0.159 0.000 2.394 40 V HA 0.705 4.905 4.120 -0.189 -0.194 0.282 40 V C -1.042 174.955 176.094 -0.161 0.000 1.031 40 V CA -1.942 60.230 62.300 -0.214 0.000 0.881 40 V CB 0.182 31.760 31.823 -0.408 0.000 0.982 40 V HN 1.037 9.003 8.190 -0.184 0.113 0.451 41 V N 2.812 122.673 119.914 -0.088 0.000 2.925 41 V HA 0.936 5.163 4.120 -0.137 -0.188 0.311 41 V C -0.491 175.546 176.094 -0.095 0.000 1.104 41 V CA -3.290 58.985 62.300 -0.042 0.000 0.954 41 V CB 3.004 34.955 31.823 0.212 0.000 1.022 41 V HN 0.668 8.798 8.190 -0.100 0.000 0.427 42 G N 0.787 109.502 108.800 -0.141 0.000 2.544 42 G HA2 0.127 3.982 3.960 -0.175 0.000 0.242 42 G HA3 0.127 3.983 3.960 -0.173 0.000 0.242 42 G C -0.385 174.443 174.900 -0.120 0.000 1.247 42 G CA -0.535 44.470 45.100 -0.158 0.000 0.840 42 G HN 0.217 8.279 8.290 -0.191 0.113 0.578 43 R N 5.312 125.702 120.500 -0.184 0.000 2.096 43 R HA -0.443 3.794 4.340 -0.171 0.000 0.240 43 R C 2.098 178.360 176.300 -0.063 0.000 1.139 43 R CA 3.381 59.359 56.100 -0.203 0.000 0.952 43 R CB -0.179 29.864 30.300 -0.429 0.000 0.854 43 R HN -0.222 7.911 8.270 -0.229 0.000 0.436 44 R N -2.683 117.753 120.500 -0.106 0.000 2.096 44 R HA -0.192 4.113 4.340 -0.060 0.000 0.235 44 R C 1.785 178.011 176.300 -0.123 0.000 1.127 44 R CA 3.949 59.996 56.100 -0.089 0.000 0.968 44 R CB -0.998 29.241 30.300 -0.101 0.000 0.861 44 R HN 0.395 8.586 8.270 -0.132 0.000 0.440 45 T N 1.490 115.943 114.554 -0.168 0.000 2.701 45 T HA -0.252 3.859 4.350 -0.399 0.000 0.263 45 T C 1.473 175.977 174.700 -0.326 0.000 1.040 45 T CA 4.489 66.397 62.100 -0.319 0.000 1.147 45 T CB -0.418 68.276 68.868 -0.290 0.000 0.865 45 T HN -0.283 7.868 8.240 -0.148 0.000 0.426 46 Y N 1.673 121.871 120.300 -0.169 0.000 2.151 46 Y HA -0.511 4.225 4.550 0.311 0.000 0.284 46 Y C 2.339 178.264 175.900 0.043 0.000 1.166 46 Y CA 3.103 61.237 58.100 0.057 0.000 1.163 46 Y CB -0.182 38.349 38.460 0.117 0.000 0.974 46 Y HN 0.484 8.679 8.280 0.127 0.161 0.511 47 E N -2.548 117.657 120.200 0.008 0.000 2.153 47 E HA -0.410 3.921 4.350 -0.031 0.000 0.194 47 E C 1.459 177.989 176.600 -0.116 0.000 0.988 47 E CA 2.676 59.061 56.400 -0.024 0.000 0.811 47 E CB -0.028 29.709 29.700 0.060 0.000 0.746 47 E HN -0.172 8.253 8.360 0.108 0.000 0.466 48 S N -1.949 113.635 115.700 -0.194 0.000 2.561 48 S HA -0.157 4.231 4.470 -0.137 0.000 0.225 48 S C 0.606 175.046 174.600 -0.267 0.000 0.977 48 S CA 0.761 58.830 58.200 -0.219 0.000 0.926 48 S CB 0.190 63.253 63.200 -0.229 0.000 0.769 48 S HN -0.686 7.459 8.310 -0.222 0.033 0.533 49 F N 3.425 123.251 119.950 -0.207 0.000 2.538 49 F HA 0.011 4.407 4.527 -0.218 0.000 0.371 49 F C -0.940 174.738 175.800 -0.204 0.000 1.087 49 F CA -0.939 56.920 58.000 -0.236 0.000 1.250 49 F CB -0.717 38.100 39.000 -0.305 0.000 1.110 49 F HN -0.865 7.062 8.300 -0.349 0.164 0.570 50 P HA -0.249 4.144 4.420 -0.045 0.000 0.214 50 P C -0.360 176.916 177.300 -0.041 0.000 1.163 50 P CA 1.580 64.663 63.100 -0.028 0.000 0.889 50 P CB 0.446 32.129 31.700 -0.029 0.000 0.790 51 K N -1.082 119.290 120.400 -0.047 0.000 2.201 51 K HA 0.003 4.288 4.320 -0.058 0.000 0.278 51 K C -1.299 175.228 176.600 -0.122 0.000 1.027 51 K CA -0.684 55.561 56.287 -0.070 0.000 0.909 51 K CB 0.896 33.357 32.500 -0.065 0.000 1.062 51 K HN -0.237 7.992 8.250 -0.035 0.000 0.465 52 R N 3.640 124.065 120.500 -0.124 0.000 2.472 52 R HA 0.313 4.424 4.340 -0.381 0.000 0.294 52 R C -1.801 174.481 176.300 -0.031 0.000 1.243 52 R CA -2.273 53.701 56.100 -0.210 0.000 1.023 52 R CB 1.182 31.337 30.300 -0.242 0.000 1.157 52 R HN 0.156 8.377 8.270 -0.081 0.000 0.530 53 P HA 0.150 4.559 4.420 -0.019 0.000 0.277 53 P C -0.829 176.421 177.300 -0.084 0.000 1.240 53 P CA -0.859 62.259 63.100 0.030 0.000 0.798 53 P CB 1.081 32.868 31.700 0.145 0.000 0.979 54 L N -2.023 119.083 121.223 -0.196 0.000 2.453 54 L HA 0.338 4.592 4.340 -0.143 0.000 0.272 54 L C -0.912 175.899 176.870 -0.098 0.000 1.182 54 L CA -1.909 52.814 54.840 -0.195 0.000 0.858 54 L CB -1.250 40.607 42.059 -0.336 0.000 1.120 54 L HN -0.002 8.176 8.230 -0.269 -0.109 0.474 55 P HA 0.241 4.650 4.420 -0.019 0.000 0.280 55 P C -0.255 177.037 177.300 -0.014 0.000 1.272 55 P CA -0.843 62.243 63.100 -0.024 0.000 0.819 55 P CB 1.382 33.074 31.700 -0.014 0.000 1.122 56 E N -4.991 115.205 120.200 -0.006 0.000 3.181 56 E HA -0.421 3.929 4.350 0.000 0.000 0.293 56 E C -1.662 174.934 176.600 -0.006 0.000 0.936 56 E CA 1.193 57.591 56.400 -0.002 0.000 0.975 56 E CB -1.353 28.348 29.700 0.001 0.000 1.496 56 E HN 0.626 8.983 8.360 -0.005 0.000 0.429 57 R N -5.709 114.785 120.500 -0.011 0.000 2.716 57 R HA 0.391 4.723 4.340 -0.013 0.000 0.271 57 R C -1.774 174.512 176.300 -0.023 0.000 1.028 57 R CA -1.710 54.380 56.100 -0.017 0.000 0.883 57 R CB 2.847 33.135 30.300 -0.020 0.000 1.250 57 R HN -0.703 7.529 8.270 -0.012 0.031 0.465 58 T N 2.997 117.531 114.554 -0.033 0.000 2.729 58 T HA 0.116 4.430 4.350 -0.059 0.000 0.296 58 T C -0.760 173.887 174.700 -0.088 0.000 0.928 58 T CA 0.545 62.606 62.100 -0.064 0.000 1.045 58 T CB 0.518 69.350 68.868 -0.061 0.000 0.902 58 T HN 0.126 8.350 8.240 -0.026 0.000 0.500 59 N N 7.908 126.555 118.700 -0.087 0.000 2.422 59 N HA 0.341 5.204 4.740 -0.033 -0.142 0.266 59 N C -1.704 173.691 175.510 -0.192 0.000 1.007 59 N CA -0.069 52.942 53.050 -0.066 0.000 0.941 59 N CB 1.682 40.205 38.487 0.060 0.000 1.115 59 N HN 0.420 8.753 8.380 -0.077 0.000 0.492 60 V N 5.715 125.489 119.914 -0.234 0.000 2.370 60 V HA 0.480 4.587 4.120 -0.383 -0.217 0.283 60 V C -1.218 174.703 176.094 -0.288 0.000 1.023 60 V CA -1.610 60.496 62.300 -0.324 0.000 0.857 60 V CB 0.849 32.470 31.823 -0.337 0.000 0.985 60 V HN 0.902 8.988 8.190 -0.173 0.000 0.443 61 V N 8.305 128.008 119.914 -0.351 0.000 2.398 61 V HA 0.519 4.670 4.120 -0.288 -0.204 0.286 61 V C -1.057 174.850 176.094 -0.312 0.000 1.026 61 V CA -1.391 60.690 62.300 -0.366 0.000 0.868 61 V CB 1.463 32.950 31.823 -0.560 0.000 0.982 61 V HN 0.775 8.743 8.190 -0.371 0.000 0.443 62 L N 8.122 129.186 121.223 -0.265 0.000 2.257 62 L HA 0.441 4.781 4.340 -0.269 -0.161 0.290 62 L C -1.217 175.459 176.870 -0.323 0.000 1.044 62 L CA -0.919 53.769 54.840 -0.253 0.000 0.810 62 L CB 0.595 42.554 42.059 -0.166 0.000 1.193 62 L HN 0.233 8.325 8.230 -0.231 0.000 0.425 63 T N 3.179 117.531 114.554 -0.337 0.000 2.933 63 T HA 0.245 4.359 4.350 -0.393 0.000 0.305 63 T C -0.201 174.382 174.700 -0.194 0.000 1.092 63 T CA -1.921 59.977 62.100 -0.336 0.000 1.008 63 T CB 2.595 71.195 68.868 -0.448 0.000 1.102 63 T HN 0.437 8.500 8.240 -0.295 0.000 0.469 64 H N 4.932 124.007 119.070 0.007 0.000 2.548 64 H HA 0.091 4.700 4.556 0.088 0.000 0.265 64 H C 0.133 175.468 175.328 0.012 0.000 0.969 64 H CA 0.617 56.689 56.048 0.039 0.000 1.155 64 H CB 0.292 30.048 29.762 -0.009 0.000 1.394 64 H HN 0.478 8.668 8.280 -0.150 0.000 0.570 65 Q N 1.308 121.188 119.800 0.133 0.000 2.325 65 Q HA -0.038 4.351 4.340 0.081 0.000 0.256 65 Q C 0.795 176.846 176.000 0.084 0.000 1.142 65 Q CA 0.156 56.026 55.803 0.111 0.000 0.902 65 Q CB -1.094 27.737 28.738 0.155 0.000 1.350 65 Q HN -0.488 7.742 8.270 0.065 0.079 0.449 66 E N 5.109 125.248 120.200 -0.102 0.000 2.136 66 E HA -0.457 3.416 4.350 -0.795 0.000 0.202 66 E C 0.976 177.583 176.600 0.011 0.000 1.019 66 E CA 3.249 59.495 56.400 -0.258 0.000 0.819 66 E CB -0.038 29.535 29.700 -0.211 0.000 0.739 66 E HN 0.512 8.818 8.360 -0.089 0.000 0.458 67 D N -3.187 117.258 120.400 0.075 0.000 2.349 67 D HA -0.090 4.585 4.640 0.058 0.000 0.224 67 D C -0.090 176.284 176.300 0.124 0.000 1.029 67 D CA 0.284 54.339 54.000 0.092 0.000 0.879 67 D CB -0.258 40.592 40.800 0.082 0.000 0.906 67 D HN -0.108 8.271 8.370 0.056 0.024 0.528 68 Y N 1.117 121.466 120.300 0.082 0.000 2.578 68 Y HA -0.285 4.291 4.550 0.043 0.000 0.339 68 Y C -1.168 174.754 175.900 0.036 0.000 1.231 68 Y CA 1.816 59.949 58.100 0.055 0.000 1.461 68 Y CB 0.567 39.062 38.460 0.058 0.000 1.323 68 Y HN -0.840 7.602 8.280 0.370 0.060 0.590 69 Q N 5.802 125.295 119.800 -0.513 0.000 2.333 69 Q HA 0.167 4.394 4.340 -0.187 0.000 0.267 69 Q C -1.919 173.763 176.000 -0.530 0.000 1.012 69 Q CA -0.375 55.203 55.803 -0.375 0.000 0.824 69 Q CB 1.912 30.515 28.738 -0.225 0.000 1.290 69 Q HN 0.135 7.941 8.270 -0.772 0.000 0.449 70 A N 3.865 126.552 122.820 -0.222 0.000 2.768 70 A HA 0.299 4.602 4.320 -0.029 0.000 0.299 70 A C -1.219 176.350 177.584 -0.026 0.000 1.171 70 A CA -0.007 51.986 52.037 -0.074 0.000 0.759 70 A CB 1.400 20.387 19.000 -0.021 0.000 1.267 70 A HN 0.308 8.375 8.150 -0.139 0.000 0.421 71 Q N 4.780 124.575 119.800 -0.008 0.000 2.286 71 Q HA -0.283 4.048 4.340 -0.015 0.000 0.290 71 Q C 1.044 177.056 176.000 0.020 0.000 1.049 71 Q CA 1.264 57.067 55.803 -0.001 0.000 0.923 71 Q CB 0.387 29.125 28.738 -0.001 0.000 1.183 71 Q HN 0.422 8.682 8.270 -0.016 0.000 0.383 72 G N 1.578 110.381 108.800 0.004 0.000 2.205 72 G HA2 -0.331 3.630 3.960 0.003 0.000 0.261 72 G HA3 -0.331 3.642 3.960 0.023 0.000 0.261 72 G C -1.474 173.422 174.900 -0.007 0.000 0.980 72 G CA 0.053 45.158 45.100 0.008 0.000 0.632 72 G HN 0.365 8.652 8.290 -0.006 0.000 0.533 73 A N -1.402 121.396 122.820 -0.036 0.000 2.288 73 A HA 0.581 4.917 4.320 -0.108 -0.080 0.328 73 A C -1.361 176.116 177.584 -0.179 0.000 1.123 73 A CA -1.720 50.244 52.037 -0.121 0.000 0.861 73 A CB 2.981 21.839 19.000 -0.237 0.000 1.272 73 A HN -0.369 7.691 8.150 -0.030 0.073 0.490 74 V N 0.759 120.511 119.914 -0.271 0.000 2.328 74 V HA 0.222 4.202 4.120 -0.234 0.000 0.278 74 V C -1.348 174.561 176.094 -0.309 0.000 1.021 74 V CA -1.244 60.863 62.300 -0.321 0.000 0.838 74 V CB 0.095 31.556 31.823 -0.603 0.000 0.999 74 V HN 0.442 8.445 8.190 -0.311 0.000 0.447 75 V N 9.336 129.109 119.914 -0.234 0.000 2.348 75 V HA 0.250 4.355 4.120 -0.270 -0.147 0.270 75 V C -0.272 175.611 176.094 -0.351 0.000 1.037 75 V CA -1.419 60.739 62.300 -0.236 0.000 0.872 75 V CB -0.840 30.933 31.823 -0.085 0.000 1.002 75 V HN 0.297 8.380 8.190 -0.177 0.000 0.464 76 V N 3.698 123.337 119.914 -0.458 0.000 3.141 76 V HA 0.545 4.305 4.120 -0.600 0.000 0.312 76 V C -1.013 174.702 176.094 -0.632 0.000 1.157 76 V CA -2.746 59.242 62.300 -0.520 0.000 1.041 76 V CB 3.376 35.058 31.823 -0.235 0.000 1.071 76 V HN 0.205 8.162 8.190 -0.389 0.000 0.441 77 H N -2.141 116.900 119.070 -0.048 0.000 3.058 77 H HA 0.614 5.252 4.556 -0.118 -0.153 0.266 77 H C -0.665 174.638 175.328 -0.042 0.000 1.135 77 H CA -1.047 54.968 56.048 -0.055 0.000 1.174 77 H CB 1.241 31.006 29.762 0.005 0.000 1.581 77 H HN 0.347 8.502 8.280 -0.209 0.000 0.553 78 D N -3.736 116.669 120.400 0.009 0.000 2.665 78 D HA -0.004 4.636 4.640 -0.000 0.000 0.287 78 D C 0.038 176.326 176.300 -0.021 0.000 1.266 78 D CA -0.887 53.121 54.000 0.013 0.000 0.830 78 D CB 1.383 42.224 40.800 0.069 0.000 1.356 78 D HN -0.639 7.712 8.370 -0.031 0.000 0.437 79 V N -0.381 119.494 119.914 -0.064 0.000 2.515 79 V HA -0.265 3.775 4.120 -0.133 0.000 0.250 79 V C 1.520 177.677 176.094 0.105 0.000 1.058 79 V CA 2.636 64.871 62.300 -0.108 0.000 1.064 79 V CB -0.145 31.487 31.823 -0.318 0.000 0.675 79 V HN 0.157 8.302 8.190 -0.075 0.000 0.461 80 A N 0.222 123.133 122.820 0.151 0.000 1.902 80 A HA -0.220 4.288 4.320 0.313 0.000 0.217 80 A C 1.851 179.553 177.584 0.196 0.000 1.181 80 A CA 3.074 55.238 52.037 0.211 0.000 0.623 80 A CB -1.080 17.994 19.000 0.124 0.000 0.818 80 A HN 0.095 8.296 8.150 0.085 0.000 0.443 81 A N -2.978 119.917 122.820 0.124 0.000 2.015 81 A HA -0.187 4.214 4.320 0.135 0.000 0.219 81 A C 2.009 179.668 177.584 0.124 0.000 1.163 81 A CA 2.844 54.949 52.037 0.114 0.000 0.646 81 A CB -0.795 18.238 19.000 0.055 0.000 0.806 81 A HN -0.052 8.416 8.150 0.091 -0.264 0.448 82 V N -0.266 119.695 119.914 0.078 0.000 2.244 82 V HA -0.434 3.704 4.120 0.030 0.000 0.244 82 V C 1.981 178.126 176.094 0.084 0.000 1.042 82 V CA 4.041 66.354 62.300 0.021 0.000 1.006 82 V CB -0.696 31.120 31.823 -0.010 0.000 0.641 82 V HN -0.484 7.611 8.190 0.070 0.137 0.446 83 F N -0.879 119.201 119.950 0.217 0.000 2.134 83 F HA -0.411 4.231 4.527 0.191 0.000 0.299 83 F C 2.149 178.035 175.800 0.144 0.000 1.097 83 F CA 3.870 61.978 58.000 0.180 0.000 1.264 83 F CB -1.242 37.847 39.000 0.149 0.000 1.001 83 F HN -0.234 8.150 8.300 0.141 0.000 0.479 84 A N -0.714 122.291 122.820 0.308 0.000 1.940 84 A HA -0.378 4.040 4.320 0.162 0.000 0.219 84 A C 1.488 179.190 177.584 0.196 0.000 1.176 84 A CA 3.094 55.251 52.037 0.200 0.000 0.631 84 A CB -1.129 17.971 19.000 0.167 0.000 0.814 84 A HN 0.497 8.834 8.150 0.311 0.000 0.446 85 Y N -0.192 120.183 120.300 0.125 0.000 2.133 85 Y HA -0.496 4.155 4.550 0.169 0.000 0.287 85 Y C 1.639 177.661 175.900 0.203 0.000 1.134 85 Y CA 3.785 61.971 58.100 0.144 0.000 1.133 85 Y CB 0.140 38.635 38.460 0.058 0.000 0.987 85 Y HN -0.448 7.930 8.280 0.331 0.101 0.502 86 A N -1.893 121.066 122.820 0.231 0.000 1.948 86 A HA -0.456 3.965 4.320 0.168 0.000 0.220 86 A C 2.151 179.804 177.584 0.114 0.000 1.177 86 A CA 3.115 55.261 52.037 0.182 0.000 0.636 86 A CB -0.817 18.321 19.000 0.229 0.000 0.815 86 A HN 0.354 8.694 8.150 0.318 0.000 0.449 87 K N -2.199 118.271 120.400 0.116 0.000 2.063 87 K HA -0.303 4.058 4.320 0.068 0.000 0.208 87 K C 2.026 178.602 176.600 -0.040 0.000 1.048 87 K CA 2.602 58.923 56.287 0.058 0.000 0.928 87 K CB -0.214 32.322 32.500 0.061 0.000 0.713 87 K HN -0.198 8.157 8.250 0.176 0.000 0.442 88 Q N -3.703 116.025 119.800 -0.119 0.000 2.291 88 Q HA -0.220 3.995 4.340 -0.208 0.000 0.205 88 Q C 0.455 176.098 176.000 -0.595 0.000 0.970 88 Q CA 1.901 57.512 55.803 -0.320 0.000 0.876 88 Q CB 0.555 29.098 28.738 -0.325 0.000 0.935 88 Q HN -0.092 8.039 8.270 -0.070 0.098 0.455 89 H N -2.118 116.824 119.070 -0.214 0.000 4.454 89 H HA 0.305 4.897 4.556 -0.220 -0.168 0.151 89 H C -1.011 174.272 175.328 -0.076 0.000 1.426 89 H CA -0.896 55.045 56.048 -0.178 0.000 1.393 89 H CB -0.367 29.255 29.762 -0.233 0.000 1.523 89 H HN -0.529 7.476 8.280 -0.134 0.195 0.420 90 P HA -0.072 4.369 4.420 0.035 0.000 0.535 90 P C -1.710 175.610 177.300 0.035 0.000 0.410 90 P CA 1.498 64.611 63.100 0.022 0.000 2.509 90 P CB -0.001 31.692 31.700 -0.012 0.000 1.141 91 D N -0.345 120.076 120.400 0.034 0.000 2.354 91 D HA -0.107 4.548 4.640 0.025 0.000 0.209 91 D C -0.604 175.722 176.300 0.042 0.000 1.015 91 D CA 0.477 54.495 54.000 0.031 0.000 0.867 91 D CB 0.196 41.008 40.800 0.021 0.000 0.933 91 D HN 0.333 8.660 8.370 0.036 0.065 0.520 92 Q N -0.711 119.127 119.800 0.062 0.000 2.293 92 Q HA 0.154 4.517 4.340 0.038 0.000 0.261 92 Q C -1.134 174.901 176.000 0.057 0.000 0.960 92 Q CA -0.604 55.232 55.803 0.055 0.000 0.882 92 Q CB 1.541 30.318 28.738 0.066 0.000 1.275 92 Q HN -0.271 8.092 8.270 0.079 -0.046 0.445 93 E N 3.067 123.291 120.200 0.040 0.000 2.373 93 E HA -0.074 4.310 4.350 0.058 0.000 0.267 93 E C -1.212 175.410 176.600 0.037 0.000 1.032 93 E CA -0.142 56.283 56.400 0.042 0.000 0.889 93 E CB 1.051 30.768 29.700 0.029 0.000 0.984 93 E HN 0.305 8.682 8.360 0.028 0.000 0.425 94 L N 4.151 125.403 121.223 0.048 0.000 2.264 94 L HA 0.452 4.958 4.340 -0.014 -0.175 0.289 94 L C -1.405 175.468 176.870 0.004 0.000 1.044 94 L CA -0.595 54.254 54.840 0.013 0.000 0.807 94 L CB 1.571 43.650 42.059 0.033 0.000 1.192 94 L HN 0.352 8.625 8.230 0.072 0.000 0.425 95 V N 8.669 128.561 119.914 -0.036 0.000 2.444 95 V HA 0.468 4.800 4.120 0.052 -0.181 0.294 95 V C -1.407 174.636 176.094 -0.085 0.000 1.022 95 V CA -1.259 61.030 62.300 -0.019 0.000 0.850 95 V CB 2.151 33.940 31.823 -0.056 0.000 0.992 95 V HN 0.866 9.020 8.190 -0.060 0.000 0.426 96 I N 7.126 127.686 120.570 -0.017 0.000 2.304 96 I HA 0.345 4.471 4.170 -0.332 -0.155 0.291 96 I C -0.785 175.327 176.117 -0.010 0.000 1.018 96 I CA -2.497 58.706 61.300 -0.162 0.000 1.260 96 I CB -0.984 36.914 38.000 -0.170 0.000 1.390 96 I HN 1.115 9.302 8.210 0.140 0.107 0.475 97 A N 5.895 128.649 122.820 -0.111 0.000 2.430 97 A HA 0.643 5.317 4.320 0.251 -0.203 0.243 97 A C -0.463 177.021 177.584 -0.167 0.000 1.254 97 A CA -1.213 50.867 52.037 0.072 0.000 0.914 97 A CB 1.385 20.498 19.000 0.188 0.000 0.998 97 A HN 0.779 8.712 8.150 -0.184 0.107 0.515 98 G N -1.671 106.585 108.800 -0.906 0.000 2.566 98 G HA2 -0.252 2.224 3.960 -2.474 0.000 0.599 98 G HA3 -0.252 3.259 3.960 -0.749 0.000 0.599 98 G C -0.883 173.654 174.900 -0.605 0.000 1.292 98 G CA -0.795 43.575 45.100 -1.216 0.000 0.922 98 G HN -0.846 6.819 8.290 -0.959 0.050 0.514 99 G N -1.770 106.761 108.800 -0.448 0.000 2.666 99 G HA2 0.216 3.938 3.960 -0.396 0.000 0.207 99 G HA3 0.216 4.048 3.960 -0.212 0.000 0.207 99 G C -0.205 174.446 174.900 -0.413 0.000 1.481 99 G CA -0.949 43.919 45.100 -0.387 0.000 1.071 99 G HN -0.303 7.801 8.290 -0.309 0.000 0.572 100 A N 1.094 123.860 122.820 -0.091 0.000 1.917 100 A HA -0.398 4.060 4.320 0.230 0.000 0.219 100 A C 2.088 179.662 177.584 -0.017 0.000 1.182 100 A CA 3.201 55.259 52.037 0.035 0.000 0.633 100 A CB -0.770 18.247 19.000 0.029 0.000 0.819 100 A HN 0.639 8.752 8.150 -0.061 0.000 0.448 101 Q N -1.980 117.778 119.800 -0.070 0.000 2.119 101 Q HA -0.305 4.025 4.340 -0.016 0.000 0.201 101 Q C 1.922 177.887 176.000 -0.059 0.000 0.972 101 Q CA 3.119 58.893 55.803 -0.047 0.000 0.847 101 Q CB -0.470 28.234 28.738 -0.057 0.000 0.903 101 Q HN 0.052 8.267 8.270 -0.093 0.000 0.433 102 I N 0.052 120.532 120.570 -0.150 0.000 2.439 102 I HA -0.306 3.871 4.170 0.011 0.000 0.251 102 I C 1.735 177.825 176.117 -0.045 0.000 1.139 102 I CA 1.256 62.498 61.300 -0.097 0.000 1.438 102 I CB -0.740 37.125 38.000 -0.226 0.000 1.085 102 I HN -0.768 7.310 8.210 -0.221 0.000 0.427 103 F N -0.826 119.003 119.950 -0.202 0.000 2.126 103 F HA -0.368 3.728 4.527 -0.719 0.000 0.299 103 F C 2.588 178.363 175.800 -0.043 0.000 1.096 103 F CA 2.921 60.670 58.000 -0.417 0.000 1.255 103 F CB -1.047 37.568 39.000 -0.642 0.000 0.997 103 F HN 0.343 8.365 8.300 -0.462 0.000 0.479 104 T N 1.289 115.930 114.554 0.144 0.000 2.788 104 T HA -0.383 4.042 4.350 0.126 0.000 0.268 104 T C 1.684 176.447 174.700 0.105 0.000 1.044 104 T CA 4.614 66.784 62.100 0.117 0.000 1.139 104 T CB -0.347 68.553 68.868 0.054 0.000 0.867 104 T HN 0.182 8.475 8.240 0.089 0.000 0.454 105 A N 1.236 124.088 122.820 0.054 0.000 1.969 105 A HA -0.183 4.065 4.320 -0.121 0.000 0.218 105 A C 0.970 178.465 177.584 -0.148 0.000 1.169 105 A CA 2.499 54.467 52.037 -0.114 0.000 0.635 105 A CB -0.446 18.436 19.000 -0.197 0.000 0.810 105 A HN -0.376 7.729 8.150 0.060 0.082 0.445 106 F N -5.345 114.738 119.950 0.221 0.000 2.639 106 F HA 0.242 4.956 4.527 0.313 0.000 0.302 106 F C 0.683 176.729 175.800 0.409 0.000 1.097 106 F CA -0.765 57.443 58.000 0.346 0.000 1.294 106 F CB -0.168 39.086 39.000 0.424 0.000 1.027 106 F HN -0.711 7.811 8.300 0.533 0.098 0.550 107 K N 1.617 122.290 120.400 0.456 0.000 2.281 107 K HA -0.318 4.217 4.320 0.358 0.000 0.203 107 K C 0.774 177.452 176.600 0.130 0.000 1.046 107 K CA 3.439 59.912 56.287 0.310 0.000 0.938 107 K CB -0.286 32.320 32.500 0.177 0.000 0.737 107 K HN -0.576 7.690 8.250 0.320 0.176 0.458 108 D N -4.320 116.158 120.400 0.129 0.000 2.349 108 D HA 0.088 4.749 4.640 0.036 0.000 0.214 108 D C -0.256 176.089 176.300 0.075 0.000 1.063 108 D CA 0.802 54.842 54.000 0.067 0.000 0.847 108 D CB 0.238 41.062 40.800 0.040 0.000 0.933 108 D HN 0.082 8.518 8.370 0.159 0.030 0.513 109 D N -2.285 118.210 120.400 0.159 0.000 2.513 109 D HA 0.298 4.997 4.640 0.098 0.000 0.222 109 D C -1.473 174.912 176.300 0.141 0.000 1.210 109 D CA -0.552 53.554 54.000 0.176 0.000 0.825 109 D CB 1.593 42.669 40.800 0.460 0.000 1.037 109 D HN -0.085 8.251 8.370 0.230 0.172 0.506 110 V N 0.858 120.754 119.914 -0.030 0.000 2.607 110 V HA -0.075 4.160 4.120 -0.045 -0.143 0.289 110 V C -1.139 174.945 176.094 -0.016 0.000 1.053 110 V CA -0.903 61.289 62.300 -0.181 0.000 0.996 110 V CB 1.514 32.763 31.823 -0.957 0.000 0.995 110 V HN -0.893 7.248 8.190 -0.082 0.000 0.476 111 D N 5.868 126.308 120.400 0.067 0.000 2.454 111 D HA 0.254 4.966 4.640 0.120 0.000 0.219 111 D C -0.330 176.138 176.300 0.280 0.000 1.081 111 D CA 0.572 54.654 54.000 0.137 0.000 0.867 111 D CB 2.034 42.874 40.800 0.068 0.000 1.054 111 D HN 0.930 9.336 8.370 0.060 0.000 0.500 112 T N 1.734 116.424 114.554 0.226 0.000 2.912 112 T HA 0.863 5.673 4.350 0.355 -0.247 0.299 112 T C -1.804 173.012 174.700 0.193 0.000 1.052 112 T CA -0.187 62.069 62.100 0.259 0.000 0.996 112 T CB 3.520 72.500 68.868 0.187 0.000 1.070 112 T HN -0.626 7.693 8.240 0.133 0.000 0.465 113 L N 4.357 125.704 121.223 0.207 0.000 2.287 113 L HA 0.444 5.101 4.340 0.337 -0.114 0.287 113 L C -1.473 175.555 176.870 0.263 0.000 1.022 113 L CA -0.858 54.111 54.840 0.214 0.000 0.814 113 L CB 1.260 43.266 42.059 -0.089 0.000 1.217 113 L HN 1.095 9.390 8.230 0.311 0.121 0.420 114 L N 4.591 125.953 121.223 0.232 0.000 2.297 114 L HA 0.546 5.176 4.340 0.229 -0.152 0.277 114 L C -1.757 175.087 176.870 -0.045 0.000 1.040 114 L CA -0.941 54.010 54.840 0.185 0.000 0.867 114 L CB 0.387 42.558 42.059 0.187 0.000 1.244 114 L HN 1.170 9.503 8.230 0.352 0.108 0.433 115 V N 5.399 125.197 119.914 -0.192 0.000 2.459 115 V HA 0.604 4.233 4.120 -1.059 -0.144 0.295 115 V C -1.827 174.118 176.094 -0.248 0.000 1.029 115 V CA -3.252 58.641 62.300 -0.679 0.000 0.874 115 V CB 3.854 35.065 31.823 -1.020 0.000 0.985 115 V HN 0.439 8.672 8.190 0.071 0.000 0.438 116 T N 11.756 126.160 114.554 -0.250 0.000 2.758 116 T HA 0.442 4.858 4.350 -0.215 -0.195 0.285 116 T C -1.384 173.155 174.700 -0.267 0.000 0.981 116 T CA -0.039 61.933 62.100 -0.213 0.000 0.965 116 T CB 0.797 69.566 68.868 -0.165 0.000 0.927 116 T HN 0.216 8.221 8.240 -0.391 0.000 0.448 117 R N 7.309 127.664 120.500 -0.243 0.000 2.229 117 R HA 0.431 4.799 4.340 -0.173 -0.132 0.332 117 R C -1.109 175.064 176.300 -0.212 0.000 0.989 117 R CA -0.700 55.285 56.100 -0.192 0.000 0.842 117 R CB 1.425 31.643 30.300 -0.136 0.000 1.119 117 R HN 0.755 8.878 8.270 -0.245 0.000 0.456 118 L N 3.379 124.456 121.223 -0.243 0.000 2.399 118 L HA 0.315 4.687 4.340 -0.208 -0.157 0.266 118 L C -0.398 176.411 176.870 -0.101 0.000 1.114 118 L CA -0.376 54.325 54.840 -0.230 0.000 0.804 118 L CB 1.374 43.166 42.059 -0.445 0.000 1.146 118 L HN 0.834 8.804 8.230 -0.240 0.116 0.451 119 A N 1.190 123.970 122.820 -0.066 0.000 2.067 119 A HA 0.057 4.343 4.320 -0.056 0.000 0.217 119 A C 0.266 177.834 177.584 -0.027 0.000 1.156 119 A CA 1.597 53.604 52.037 -0.049 0.000 0.683 119 A CB 0.411 19.380 19.000 -0.053 0.000 0.808 119 A HN 0.731 8.843 8.150 -0.065 0.000 0.455 120 G N -3.341 105.461 108.800 0.003 0.000 2.537 120 G HA2 0.218 4.123 3.960 -0.093 0.000 0.297 120 G HA3 0.218 4.089 3.960 -0.150 0.000 0.297 120 G C -2.603 172.267 174.900 -0.050 0.000 1.310 120 G CA -1.360 43.697 45.100 -0.072 0.000 1.027 120 G HN -0.487 7.772 8.290 0.059 0.067 0.505 121 S N -0.768 114.763 115.700 -0.283 0.000 2.502 121 S HA 0.406 5.081 4.470 0.079 -0.157 0.304 121 S C -0.945 173.430 174.600 -0.376 0.000 1.097 121 S CA -0.625 57.488 58.200 -0.145 0.000 1.045 121 S CB 1.426 64.571 63.200 -0.091 0.000 1.019 121 S HN -0.000 8.075 8.310 -0.391 0.000 0.481 122 F N 4.597 124.636 119.950 0.147 0.000 2.593 122 F HA 0.234 4.847 4.527 0.143 0.000 0.320 122 F C -1.316 174.556 175.800 0.120 0.000 1.060 122 F CA -0.636 57.470 58.000 0.176 0.000 0.940 122 F CB 3.117 42.304 39.000 0.311 0.000 1.268 122 F HN -0.424 8.297 8.300 0.370 -0.199 0.475 123 E N 1.349 121.714 120.200 0.274 0.000 2.231 123 E HA 0.109 4.527 4.350 0.114 0.000 0.277 123 E C -1.612 175.064 176.600 0.127 0.000 0.999 123 E CA -0.217 56.274 56.400 0.152 0.000 0.827 123 E CB 1.252 31.019 29.700 0.111 0.000 1.101 123 E HN 0.256 8.805 8.360 0.316 0.000 0.393 124 G N 2.357 111.198 108.800 0.068 0.000 2.494 124 G HA2 0.073 4.009 3.960 -0.039 0.000 0.308 124 G HA3 0.073 4.165 3.960 -0.026 -0.148 0.308 124 G C -1.705 173.189 174.900 -0.008 0.000 1.263 124 G CA 0.168 45.265 45.100 -0.005 0.000 0.840 124 G HN -0.258 8.075 8.290 0.072 0.000 0.479 125 D N -3.006 117.367 120.400 -0.044 0.000 2.516 125 D HA 0.199 4.831 4.640 -0.014 0.000 0.241 125 D C -0.543 175.739 176.300 -0.030 0.000 1.246 125 D CA -0.254 53.725 54.000 -0.035 0.000 0.808 125 D CB 2.267 43.031 40.800 -0.060 0.000 1.147 125 D HN 0.154 8.475 8.370 -0.082 0.000 0.527 126 T N 2.913 117.451 114.554 -0.028 0.000 2.921 126 T HA 0.185 4.530 4.350 -0.008 0.000 0.297 126 T C -1.501 173.217 174.700 0.031 0.000 1.013 126 T CA -0.019 62.074 62.100 -0.013 0.000 0.990 126 T CB 2.869 71.710 68.868 -0.044 0.000 1.023 126 T HN -0.457 7.764 8.240 -0.032 0.000 0.447 127 K N 5.033 125.460 120.400 0.045 0.000 2.281 127 K HA 0.618 5.155 4.320 0.114 -0.149 0.242 127 K C -1.112 175.517 176.600 0.049 0.000 0.971 127 K CA -1.656 54.676 56.287 0.076 0.000 0.834 127 K CB 2.863 35.407 32.500 0.074 0.000 1.181 127 K HN 0.197 8.465 8.250 0.029 0.000 0.435 128 M N 2.549 122.180 119.600 0.051 0.000 2.245 128 M HA -0.134 4.245 4.480 -0.169 0.000 0.344 128 M C -0.365 175.891 176.300 -0.073 0.000 1.170 128 M CA 0.016 55.250 55.300 -0.110 0.000 1.135 128 M CB 0.904 33.384 32.600 -0.200 0.000 1.574 128 M HN 0.664 8.913 8.290 0.121 0.114 0.452 129 I N 0.989 121.471 120.570 -0.146 0.000 2.754 129 I HA 0.190 4.345 4.170 -0.025 0.000 0.285 129 I C -1.439 174.629 176.117 -0.082 0.000 1.166 129 I CA -2.234 59.019 61.300 -0.079 0.000 1.417 129 I CB -0.739 37.235 38.000 -0.043 0.000 1.382 129 I HN -0.080 7.983 8.210 -0.244 0.000 0.588 130 P HA 0.055 4.515 4.420 0.067 0.000 0.271 130 P C -1.305 175.966 177.300 -0.047 0.000 1.220 130 P CA -0.064 63.047 63.100 0.018 0.000 0.768 130 P CB 0.208 31.933 31.700 0.041 0.000 0.848 131 L N 1.095 122.256 121.223 -0.103 0.000 2.309 131 L HA 0.241 4.462 4.340 -0.198 0.000 0.261 131 L C -0.793 175.924 176.870 -0.255 0.000 1.021 131 L CA -1.366 53.286 54.840 -0.313 0.000 0.823 131 L CB 3.195 44.773 42.059 -0.802 0.000 1.366 131 L HN -0.111 8.148 8.230 0.049 0.000 0.423 132 N N 0.985 119.592 118.700 -0.155 0.000 2.466 132 N HA -0.012 4.770 4.740 0.071 0.000 0.263 132 N C 0.791 176.318 175.510 0.027 0.000 1.178 132 N CA -0.818 52.240 53.050 0.013 0.000 0.983 132 N CB -1.335 37.181 38.487 0.048 0.000 1.331 132 N HN 0.329 8.639 8.380 -0.116 0.000 0.500 133 W N 5.392 126.731 121.300 0.066 0.000 2.342 133 W HA -0.303 4.289 4.660 -0.112 0.000 0.297 133 W C 1.649 178.304 176.519 0.226 0.000 1.213 133 W CA 3.123 60.473 57.345 0.008 0.000 1.251 133 W CB 0.035 29.409 29.460 -0.143 0.000 1.136 133 W HN 0.167 8.532 8.180 0.309 0.000 0.526 134 D N -2.264 118.356 120.400 0.367 0.000 2.219 134 D HA -0.185 4.645 4.640 0.317 0.000 0.205 134 D C 1.100 177.529 176.300 0.216 0.000 0.970 134 D CA 2.748 56.911 54.000 0.270 0.000 0.851 134 D CB -0.527 40.380 40.800 0.177 0.000 0.943 134 D HN -0.510 8.116 8.370 0.311 -0.070 0.488 135 D N -1.569 118.931 120.400 0.166 0.000 2.349 135 D HA 0.044 4.667 4.640 -0.030 0.000 0.224 135 D C -1.065 175.054 176.300 -0.302 0.000 1.029 135 D CA 0.906 54.870 54.000 -0.061 0.000 0.879 135 D CB 0.217 40.869 40.800 -0.247 0.000 0.906 135 D HN -0.484 7.989 8.370 0.223 0.031 0.528 136 F N -2.003 118.059 119.950 0.187 0.000 2.603 136 F HA 0.545 5.359 4.527 0.210 -0.161 0.317 136 F C -0.942 175.121 175.800 0.439 0.000 1.066 136 F CA -0.942 57.235 58.000 0.296 0.000 0.941 136 F CB 4.809 44.032 39.000 0.371 0.000 1.291 136 F HN -0.638 7.751 8.300 0.465 0.190 0.472 137 T N 2.305 117.185 114.554 0.543 0.000 2.823 137 T HA 0.307 4.839 4.350 0.304 0.000 0.279 137 T C -1.182 173.539 174.700 0.034 0.000 0.998 137 T CA -0.826 61.450 62.100 0.295 0.000 0.994 137 T CB 2.301 71.239 68.868 0.118 0.000 0.960 137 T HN 0.996 9.407 8.240 0.482 0.119 0.448 138 K N 8.093 128.128 120.400 -0.608 0.000 2.310 138 K HA -0.108 3.464 4.320 -1.434 -0.112 0.290 138 K C -0.821 175.513 176.600 -0.443 0.000 1.077 138 K CA 0.587 56.239 56.287 -1.057 0.000 0.922 138 K CB -0.201 31.420 32.500 -1.464 0.000 1.057 138 K HN 0.436 8.358 8.250 -0.548 0.000 0.479 139 V N 7.404 127.160 119.914 -0.263 0.000 2.535 139 V HA -0.100 3.959 4.120 -0.102 0.000 0.246 139 V C -0.376 175.645 176.094 -0.122 0.000 1.045 139 V CA 1.423 63.649 62.300 -0.123 0.000 1.058 139 V CB 0.798 32.605 31.823 -0.025 0.000 0.689 139 V HN 0.407 8.452 8.190 -0.241 0.000 0.461 140 S N -1.381 114.236 115.700 -0.138 0.000 2.549 140 S HA 0.206 4.639 4.470 -0.062 0.000 0.280 140 S C -2.137 172.403 174.600 -0.100 0.000 1.109 140 S CA -0.922 57.231 58.200 -0.078 0.000 0.905 140 S CB 1.155 64.349 63.200 -0.009 0.000 1.081 140 S HN -0.637 7.556 8.310 -0.196 0.000 0.477 141 S N 2.995 118.655 115.700 -0.067 0.000 2.572 141 S HA 0.601 5.236 4.470 -0.035 -0.186 0.274 141 S C -1.359 173.230 174.600 -0.019 0.000 1.150 141 S CA -0.679 57.490 58.200 -0.052 0.000 0.944 141 S CB 2.119 65.261 63.200 -0.096 0.000 1.071 141 S HN 0.342 8.619 8.310 -0.055 0.000 0.479 142 R N 7.041 127.551 120.500 0.017 0.000 2.574 142 R HA 0.352 4.691 4.340 -0.002 0.000 0.288 142 R C -2.007 174.277 176.300 -0.026 0.000 1.004 142 R CA -0.421 55.694 56.100 0.025 0.000 0.895 142 R CB 3.551 33.909 30.300 0.096 0.000 1.191 142 R HN 0.512 8.806 8.270 0.040 0.000 0.444 143 T N 6.952 121.457 114.554 -0.083 0.000 2.794 143 T HA 0.411 4.749 4.350 -0.248 -0.137 0.280 143 T C -0.961 173.608 174.700 -0.219 0.000 0.987 143 T CA -0.294 61.698 62.100 -0.180 0.000 0.993 143 T CB 1.252 70.028 68.868 -0.154 0.000 0.939 143 T HN 0.257 8.460 8.240 -0.062 0.000 0.449 144 V N 7.593 127.255 119.914 -0.421 0.000 2.409 144 V HA 0.241 4.221 4.120 -0.233 0.000 0.291 144 V C -1.559 174.280 176.094 -0.426 0.000 1.020 144 V CA -1.564 60.468 62.300 -0.447 0.000 0.848 144 V CB 1.787 33.293 31.823 -0.528 0.000 0.990 144 V HN 1.101 8.818 8.190 -0.607 0.109 0.430 145 E N 6.915 126.994 120.200 -0.202 0.000 2.231 145 E HA 0.070 4.336 4.350 -0.139 0.000 0.277 145 E C -1.559 175.003 176.600 -0.063 0.000 0.999 145 E CA -0.772 55.552 56.400 -0.126 0.000 0.827 145 E CB 1.781 31.437 29.700 -0.074 0.000 1.101 145 E HN 0.373 8.645 8.360 -0.147 0.000 0.393 146 D N 3.001 123.390 120.400 -0.019 0.000 2.340 146 D HA 0.234 4.899 4.640 0.041 0.000 0.240 146 D C 0.395 176.708 176.300 0.022 0.000 1.001 146 D CA -1.669 52.350 54.000 0.032 0.000 0.888 146 D CB 2.269 43.114 40.800 0.075 0.000 1.310 146 D HN -0.034 8.319 8.370 -0.029 0.000 0.474 147 T N -1.676 112.895 114.554 0.029 0.000 3.035 147 T HA -0.144 4.214 4.350 0.015 0.000 0.268 147 T C 0.493 175.210 174.700 0.030 0.000 1.109 147 T CA 1.336 63.450 62.100 0.024 0.000 1.119 147 T CB 0.030 68.915 68.868 0.028 0.000 0.900 147 T HN -0.105 8.157 8.240 0.036 0.000 0.503 148 N N 2.977 121.704 118.700 0.044 0.000 2.414 148 N HA 0.321 5.085 4.740 0.039 0.000 0.256 148 N C -0.840 174.694 175.510 0.041 0.000 1.029 148 N CA -3.441 49.639 53.050 0.051 0.000 0.948 148 N CB 1.423 39.960 38.487 0.084 0.000 1.102 148 N HN -0.282 8.461 8.380 0.051 -0.332 0.496 149 P HA 0.109 4.531 4.420 0.003 0.000 0.230 149 P C 0.315 177.617 177.300 0.003 0.000 1.158 149 P CA 1.231 64.333 63.100 0.002 0.000 0.769 149 P CB 0.268 31.959 31.700 -0.015 0.000 0.807 150 A N -0.930 121.899 122.820 0.014 0.000 2.019 150 A HA -0.149 4.207 4.320 -0.034 -0.057 0.219 150 A C 1.634 179.291 177.584 0.122 0.000 1.164 150 A CA 2.586 54.635 52.037 0.020 0.000 0.644 150 A CB -0.333 18.620 19.000 -0.078 0.000 0.805 150 A HN -0.089 8.341 8.150 0.020 -0.268 0.449 151 L N -5.955 115.327 121.223 0.099 0.000 2.477 151 L HA 0.071 4.426 4.340 0.024 0.000 0.220 151 L C -0.217 176.709 176.870 0.092 0.000 1.106 151 L CA -0.264 54.605 54.840 0.049 0.000 0.851 151 L CB 0.303 42.389 42.059 0.044 0.000 0.994 151 L HN 0.265 8.345 8.230 0.078 0.197 0.462 152 T N 1.982 116.565 114.554 0.048 0.000 2.866 152 T HA -0.131 4.371 4.350 -0.052 -0.183 0.293 152 T C -0.993 173.662 174.700 -0.076 0.000 1.005 152 T CA 3.272 65.354 62.100 -0.030 0.000 1.162 152 T CB -0.153 68.672 68.868 -0.072 0.000 0.968 152 T HN -0.727 7.529 8.240 0.026 0.000 0.530 153 H N 4.383 123.297 119.070 -0.261 0.000 2.928 153 H HA 0.948 5.498 4.556 -0.325 -0.189 0.371 153 H C -1.268 173.804 175.328 -0.426 0.000 1.186 153 H CA -2.456 53.361 56.048 -0.385 0.000 1.134 153 H CB 3.775 33.221 29.762 -0.526 0.000 1.824 153 H HN 1.076 8.872 8.280 -0.632 0.105 0.554 154 T N 1.926 116.261 114.554 -0.365 0.000 2.841 154 T HA 0.634 5.000 4.350 -0.319 -0.208 0.285 154 T C -1.084 173.411 174.700 -0.341 0.000 0.991 154 T CA -0.369 61.541 62.100 -0.318 0.000 0.966 154 T CB 1.691 70.458 68.868 -0.170 0.000 0.962 154 T HN 0.468 8.537 8.240 -0.286 0.000 0.438 155 Y N 6.680 126.891 120.300 -0.148 0.000 2.404 155 Y HA 0.238 4.795 4.550 -0.188 -0.119 0.344 155 Y C -0.548 175.321 175.900 -0.052 0.000 0.995 155 Y CA -0.730 57.273 58.100 -0.162 0.000 1.201 155 Y CB -0.152 38.128 38.460 -0.299 0.000 1.151 155 Y HN 1.111 9.214 8.280 -0.138 0.094 0.517 156 E N 2.554 122.847 120.200 0.156 0.000 2.227 156 E HA 0.825 5.408 4.350 0.031 -0.215 0.268 156 E C -0.986 175.741 176.600 0.212 0.000 0.907 156 E CA -2.042 54.436 56.400 0.129 0.000 0.786 156 E CB 4.032 33.876 29.700 0.239 0.000 1.191 156 E HN 0.776 9.227 8.360 0.151 0.000 0.411 157 V N 1.754 121.718 119.914 0.085 0.000 2.409 157 V HA 0.394 4.814 4.120 0.270 -0.137 0.291 157 V C -1.389 174.791 176.094 0.143 0.000 1.020 157 V CA -1.551 60.849 62.300 0.165 0.000 0.848 157 V CB 0.852 32.744 31.823 0.116 0.000 0.990 157 V HN 0.619 8.775 8.190 -0.058 0.000 0.430 158 W N 7.210 128.598 121.300 0.147 0.000 2.736 158 W HA 0.494 5.424 4.660 0.204 -0.148 0.335 158 W C -1.326 175.357 176.519 0.272 0.000 1.059 158 W CA -1.717 55.756 57.345 0.213 0.000 1.226 158 W CB 3.487 33.092 29.460 0.240 0.000 1.416 158 W HN 1.238 9.645 8.180 0.555 0.105 0.505 159 Q N 0.738 120.857 119.800 0.531 0.000 2.375 159 Q HA 0.796 5.558 4.340 0.400 -0.182 0.271 159 Q C -0.756 175.433 176.000 0.315 0.000 1.074 159 Q CA -1.768 54.265 55.803 0.383 0.000 0.808 159 Q CB 5.417 34.273 28.738 0.197 0.000 1.327 159 Q HN 0.843 9.395 8.270 0.471 0.000 0.441 160 K N 5.425 125.860 120.400 0.059 0.000 2.436 160 K HA -0.226 3.565 4.320 -1.126 -0.147 0.282 160 K C -0.035 176.433 176.600 -0.219 0.000 1.044 160 K CA 0.806 56.803 56.287 -0.483 0.000 1.028 160 K CB 0.394 32.600 32.500 -0.490 0.000 0.919 160 K HN -0.118 8.223 8.250 0.152 0.000 0.474 161 K N 5.128 125.401 120.400 -0.211 0.000 2.440 161 K HA -0.193 4.104 4.320 -0.038 0.000 0.270 161 K C 0.464 177.011 176.600 -0.088 0.000 0.980 161 K CA 0.494 56.726 56.287 -0.091 0.000 0.953 161 K CB 0.349 32.814 32.500 -0.059 0.000 0.925 161 K HN 0.522 8.457 8.250 -0.314 0.126 0.497 162 A N 0.000 122.790 122.820 -0.049 0.000 2.254 162 A HA 0.000 4.293 4.320 -0.045 0.000 0.244 162 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 162 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 162 A HN 0.000 8.132 8.150 -0.031 0.000 0.486