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 1xna_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPEIRLRHVV SCSSQDSTHC AENLLKADTY RKWRAAKAGE KTISVVLQLE DATA SEQUENCE KEEQIHSVDI GNDGSAFVEV LVGSSAGGAG EQDYEVLLVT SSFMSPSESR DATA SEQUENCE SGSNPNRVRM FGPDKLVRAA AEKRWDRVKI VCSQPYSKDS PFGLSFVRFH DATA SEQUENCE S 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 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.612 32.600 0.019 0.000 1.302 2 P HA 0.405 4.849 4.420 0.039 0.000 0.214 2 P C -1.988 175.358 177.300 0.077 0.000 1.807 2 P CA -0.228 62.897 63.100 0.042 0.000 0.921 2 P CB -1.031 30.684 31.700 0.024 0.000 1.835 3 E N -1.752 118.500 120.200 0.087 0.000 2.450 3 E HA 0.279 4.748 4.350 0.198 0.000 0.272 3 E C -2.321 174.365 176.600 0.143 0.000 0.967 3 E CA -1.247 55.235 56.400 0.137 0.000 0.818 3 E CB 4.748 34.506 29.700 0.097 0.000 1.401 3 E HN -0.464 7.856 8.360 0.068 0.081 0.450 4 I N -0.776 119.910 120.570 0.192 0.000 2.534 4 I HA 0.262 4.510 4.170 0.130 0.000 0.288 4 I C -2.157 174.077 176.117 0.195 0.000 1.077 4 I CA -0.637 60.773 61.300 0.183 0.000 1.051 4 I CB 3.278 41.409 38.000 0.220 0.000 1.234 4 I HN -0.161 8.195 8.210 0.243 0.000 0.425 5 R N 3.352 123.936 120.500 0.139 0.000 2.873 5 R HA 0.312 4.725 4.340 0.123 0.000 0.264 5 R C -1.540 174.827 176.300 0.111 0.000 1.026 5 R CA -0.979 55.189 56.100 0.113 0.000 1.002 5 R CB 2.926 33.266 30.300 0.066 0.000 1.174 5 R HN 0.234 8.569 8.270 0.109 0.000 0.488 6 L N -0.244 121.032 121.223 0.089 0.000 2.399 6 L HA 0.361 4.878 4.340 0.072 -0.134 0.265 6 L C 0.206 177.068 176.870 -0.013 0.000 1.089 6 L CA 0.106 54.979 54.840 0.055 0.000 0.802 6 L CB 1.237 43.332 42.059 0.059 0.000 1.180 6 L HN 0.315 8.589 8.230 0.073 0.000 0.454 7 R N 1.856 122.291 120.500 -0.108 0.000 2.197 7 R HA 0.111 4.432 4.340 -0.032 0.000 0.188 7 R C -1.088 175.164 176.300 -0.080 0.000 1.015 7 R CA -0.354 55.668 56.100 -0.130 0.000 1.132 7 R CB 2.403 32.551 30.300 -0.253 0.000 1.134 7 R HN 0.322 8.493 8.270 -0.164 0.000 0.560 8 H N -7.643 111.446 119.070 0.030 0.000 3.003 8 H HA 0.097 4.659 4.556 0.010 0.000 0.327 8 H C -2.888 172.444 175.328 0.008 0.000 1.353 8 H CA -1.836 54.221 56.048 0.015 0.000 1.142 8 H CB 2.221 31.991 29.762 0.014 0.000 1.864 8 H HN -0.768 7.149 8.280 -0.605 0.000 0.529 9 V N 2.742 122.774 119.914 0.197 0.000 2.341 9 V HA -0.024 4.122 4.120 0.044 0.000 0.248 9 V C -0.727 175.467 176.094 0.167 0.000 1.107 9 V CA -0.426 61.934 62.300 0.098 0.000 1.069 9 V CB -0.833 30.997 31.823 0.012 0.000 1.177 9 V HN 0.323 8.620 8.190 0.178 0.000 0.492 10 V N 8.449 128.503 119.914 0.234 0.000 2.219 10 V HA -0.290 3.972 4.120 0.237 0.000 0.248 10 V C -0.382 175.757 176.094 0.074 0.000 1.053 10 V CA 2.206 64.628 62.300 0.202 0.000 1.009 10 V CB 0.473 32.410 31.823 0.190 0.000 0.636 10 V HN -0.306 8.084 8.190 0.187 -0.088 0.445 11 S N -3.275 112.441 115.700 0.027 0.000 2.600 11 S HA 0.164 4.635 4.470 0.002 0.000 0.300 11 S C -2.028 172.552 174.600 -0.035 0.000 1.087 11 S CA -0.341 57.852 58.200 -0.012 0.000 0.965 11 S CB 1.436 64.609 63.200 -0.044 0.000 1.089 11 S HN -0.296 7.928 8.310 0.019 0.098 0.496 12 C N -1.307 117.981 119.300 -0.020 0.000 2.985 12 C HA 0.252 4.681 4.460 -0.050 0.000 0.332 12 C C -1.779 173.232 174.990 0.036 0.000 1.164 12 C CA -1.530 57.484 59.018 -0.007 0.000 1.347 12 C CB 3.020 30.771 27.740 0.019 0.000 1.764 12 C HN 0.334 8.559 8.230 -0.008 0.000 0.489 13 S N 2.493 118.241 115.700 0.080 0.000 2.665 13 S HA 0.144 4.659 4.470 0.075 0.000 0.235 13 S C -1.797 172.916 174.600 0.187 0.000 1.084 13 S CA -0.399 57.861 58.200 0.101 0.000 1.151 13 S CB 0.015 63.252 63.200 0.061 0.000 1.151 13 S HN 0.905 9.161 8.310 0.090 0.108 0.461 14 S N 0.021 115.875 115.700 0.256 0.000 2.494 14 S HA -0.046 4.521 4.470 0.161 0.000 0.258 14 S C -2.456 172.421 174.600 0.462 0.000 0.616 14 S CA 0.944 59.320 58.200 0.293 0.000 0.732 14 S CB 0.179 63.561 63.200 0.302 0.000 1.217 14 S HN -0.365 8.082 8.310 0.227 0.000 0.497 15 Q N 0.006 119.987 119.800 0.300 0.000 2.386 15 Q HA 0.674 5.455 4.340 0.438 -0.178 0.274 15 Q C -1.882 174.220 176.000 0.170 0.000 1.011 15 Q CA -1.332 54.685 55.803 0.358 0.000 0.867 15 Q CB 3.306 32.274 28.738 0.384 0.000 1.409 15 Q HN -0.347 8.037 8.270 0.189 0.000 0.395 16 D N 0.904 121.388 120.400 0.141 0.000 2.507 16 D HA 0.269 4.951 4.640 0.069 0.000 0.280 16 D C -0.624 175.731 176.300 0.092 0.000 1.219 16 D CA -1.967 52.088 54.000 0.091 0.000 1.085 16 D CB 2.256 43.103 40.800 0.079 0.000 1.134 16 D HN -0.254 8.219 8.370 0.171 0.000 0.583 17 S N -1.358 114.384 115.700 0.070 0.000 2.324 17 S HA -0.089 4.409 4.470 0.048 0.000 0.210 17 S C 1.460 176.078 174.600 0.030 0.000 1.027 17 S CA 3.050 61.279 58.200 0.048 0.000 0.945 17 S CB 0.197 63.418 63.200 0.036 0.000 0.908 17 S HN 0.394 8.744 8.310 0.067 0.000 0.496 18 T N 1.375 115.941 114.554 0.019 0.000 2.614 18 T HA -0.247 4.055 4.350 -0.080 0.000 0.263 18 T C 0.400 174.992 174.700 -0.179 0.000 1.055 18 T CA 2.346 64.396 62.100 -0.083 0.000 1.162 18 T CB -0.286 68.530 68.868 -0.086 0.000 0.863 18 T HN 0.032 8.300 8.240 0.048 0.000 0.414 19 H N 3.153 122.231 119.070 0.013 0.000 2.745 19 H HA 0.191 4.755 4.556 0.013 0.000 0.235 19 H C -0.479 174.893 175.328 0.074 0.000 1.815 19 H CA -1.074 54.982 56.048 0.014 0.000 1.321 19 H CB -2.160 27.577 29.762 -0.042 0.000 1.716 19 H HN 0.126 8.519 8.280 0.190 0.000 0.546 20 C N -0.834 118.553 119.300 0.145 0.000 2.403 20 C HA 0.379 5.132 4.460 0.245 -0.147 0.361 20 C C 1.176 176.332 174.990 0.276 0.000 1.274 20 C CA -2.724 56.414 59.018 0.199 0.000 2.433 20 C CB 3.062 30.868 27.740 0.110 0.000 2.323 20 C HN -0.449 7.770 8.230 0.057 0.046 0.614 21 A N 0.731 123.721 122.820 0.282 0.000 2.070 21 A HA -0.275 4.090 4.320 0.075 0.000 0.220 21 A C 1.621 179.187 177.584 -0.030 0.000 1.159 21 A CA 2.814 54.850 52.037 -0.001 0.000 0.656 21 A CB -0.488 18.288 19.000 -0.374 0.000 0.800 21 A HN 0.757 9.073 8.150 0.276 0.000 0.453 22 E N -2.208 118.004 120.200 0.021 0.000 2.333 22 E HA -0.318 4.034 4.350 0.004 0.000 0.198 22 E C 1.872 178.477 176.600 0.008 0.000 1.007 22 E CA 2.393 58.801 56.400 0.013 0.000 0.845 22 E CB -0.362 29.354 29.700 0.027 0.000 0.766 22 E HN 0.070 8.426 8.360 0.054 0.036 0.507 23 N N -0.043 118.670 118.700 0.021 0.000 2.443 23 N HA -0.212 4.492 4.740 -0.060 0.000 0.184 23 N C 2.058 177.574 175.510 0.009 0.000 1.037 23 N CA 2.540 55.583 53.050 -0.012 0.000 0.896 23 N CB -0.127 38.362 38.487 0.004 0.000 0.959 23 N HN -0.177 8.068 8.380 0.059 0.170 0.442 24 L N -0.095 121.145 121.223 0.028 0.000 2.201 24 L HA -0.317 4.073 4.340 0.084 0.000 0.212 24 L C 1.273 178.155 176.870 0.021 0.000 1.105 24 L CA 2.340 57.202 54.840 0.036 0.000 0.775 24 L CB -0.411 41.637 42.059 -0.018 0.000 0.913 24 L HN -0.012 8.060 8.230 0.019 0.170 0.440 25 L N -5.430 115.796 121.223 0.006 0.000 2.265 25 L HA -0.211 4.137 4.340 0.012 0.000 0.215 25 L C 0.782 177.653 176.870 0.001 0.000 1.117 25 L CA 1.784 56.629 54.840 0.008 0.000 0.782 25 L CB -0.855 41.212 42.059 0.014 0.000 0.914 25 L HN -0.471 7.613 8.230 0.001 0.146 0.441 26 K N -2.031 118.361 120.400 -0.013 0.000 2.655 26 K HA 0.194 4.503 4.320 -0.018 0.000 0.213 26 K C -0.602 175.986 176.600 -0.021 0.000 1.126 26 K CA -1.730 54.538 56.287 -0.030 0.000 1.076 26 K CB -1.587 30.865 32.500 -0.079 0.000 1.644 26 K HN -0.380 7.684 8.250 -0.016 0.176 0.523 27 A N 0.122 122.943 122.820 0.001 0.000 2.084 27 A HA -0.237 4.139 4.320 0.094 0.000 0.221 27 A C -0.577 176.975 177.584 -0.054 0.000 1.161 27 A CA 2.242 54.282 52.037 0.006 0.000 0.653 27 A CB 0.280 19.257 19.000 -0.039 0.000 0.802 27 A HN -0.150 8.002 8.150 0.003 0.000 0.457 28 D N -2.427 117.944 120.400 -0.048 0.000 2.434 28 D HA 0.191 4.803 4.640 -0.046 0.000 0.275 28 D C -0.939 175.365 176.300 0.007 0.000 1.172 28 D CA 0.061 54.039 54.000 -0.037 0.000 0.916 28 D CB -0.108 40.663 40.800 -0.049 0.000 1.041 28 D HN -0.017 8.289 8.370 -0.037 0.042 0.501 29 T N -1.198 113.371 114.554 0.025 0.000 3.466 29 T HA 0.203 4.662 4.350 0.181 0.000 0.129 29 T C -1.419 173.437 174.700 0.259 0.000 0.752 29 T CA 0.468 62.635 62.100 0.111 0.000 0.777 29 T CB 1.222 70.049 68.868 -0.069 0.000 1.036 29 T HN 0.214 8.462 8.240 0.013 0.000 0.252 30 Y N -2.216 118.104 120.300 0.033 0.000 3.446 30 Y HA 0.203 4.783 4.550 0.049 0.000 0.207 30 Y C -2.264 173.673 175.900 0.062 0.000 0.766 30 Y CA -0.184 57.942 58.100 0.043 0.000 1.170 30 Y CB -0.752 37.724 38.460 0.027 0.000 1.271 30 Y HN -0.189 7.849 8.280 -0.404 0.000 0.687 31 R N -0.286 120.106 120.500 -0.180 0.000 2.594 31 R HA 0.347 4.742 4.340 0.092 0.000 0.265 31 R C -1.638 174.679 176.300 0.029 0.000 1.070 31 R CA -0.309 55.744 56.100 -0.079 0.000 0.909 31 R CB 4.113 34.230 30.300 -0.305 0.000 1.243 31 R HN -0.240 7.934 8.270 -0.161 0.000 0.455 32 K N 0.434 120.917 120.400 0.139 0.000 2.082 32 K HA 0.276 4.694 4.320 0.163 0.000 0.242 32 K C -1.710 175.038 176.600 0.247 0.000 1.070 32 K CA -1.213 55.179 56.287 0.174 0.000 0.892 32 K CB 2.140 34.744 32.500 0.173 0.000 1.417 32 K HN 0.078 8.457 8.250 0.214 0.000 0.541 33 W N 0.439 121.765 121.300 0.044 0.000 2.316 33 W HA -0.085 4.602 4.660 0.045 0.000 0.321 33 W C -0.802 175.735 176.519 0.029 0.000 1.203 33 W CA -0.779 56.591 57.345 0.042 0.000 1.214 33 W CB 1.346 30.831 29.460 0.040 0.000 1.169 33 W HN 0.029 8.416 8.180 0.346 0.000 0.561 34 R N 4.916 125.272 120.500 -0.240 0.000 2.522 34 R HA 0.234 4.341 4.340 -0.492 -0.063 0.283 34 R C -1.694 174.320 176.300 -0.477 0.000 1.074 34 R CA -1.461 54.390 56.100 -0.415 0.000 0.925 34 R CB 4.202 34.355 30.300 -0.246 0.000 1.205 34 R HN -0.232 8.103 8.270 0.108 0.000 0.436 35 A N 3.854 126.340 122.820 -0.556 0.000 2.555 35 A HA -0.161 4.111 4.320 -0.344 -0.158 0.233 35 A C 0.122 177.634 177.584 -0.121 0.000 1.060 35 A CA 0.491 52.326 52.037 -0.335 0.000 0.759 35 A CB 0.819 19.660 19.000 -0.265 0.000 0.995 35 A HN 0.182 7.995 8.150 -0.561 0.000 0.506 36 A N -0.148 122.659 122.820 -0.021 0.000 2.076 36 A HA -0.211 4.210 4.320 0.034 -0.080 0.220 36 A C -0.373 177.203 177.584 -0.012 0.000 1.160 36 A CA 2.087 54.134 52.037 0.015 0.000 0.653 36 A CB 0.087 19.113 19.000 0.044 0.000 0.801 36 A HN 0.301 8.429 8.150 0.013 0.030 0.455 37 K N -5.548 114.830 120.400 -0.036 0.000 2.250 37 K HA 0.158 4.461 4.320 -0.028 0.000 0.261 37 K C -2.151 174.417 176.600 -0.054 0.000 1.047 37 K CA -1.819 54.446 56.287 -0.036 0.000 0.884 37 K CB 2.218 34.703 32.500 -0.025 0.000 1.476 37 K HN -0.666 7.509 8.250 -0.052 0.044 0.445 38 A N -0.816 121.979 122.820 -0.043 0.000 2.450 38 A HA 0.339 4.803 4.320 -0.036 -0.165 0.281 38 A C 0.579 178.124 177.584 -0.065 0.000 1.372 38 A CA -0.973 51.039 52.037 -0.041 0.000 0.886 38 A CB 1.030 20.019 19.000 -0.019 0.000 1.462 38 A HN -0.024 8.106 8.150 -0.033 0.000 0.514 39 G N -1.847 106.908 108.800 -0.075 0.000 2.298 39 G HA2 -0.370 3.697 3.960 -0.116 0.000 0.287 39 G HA3 -0.370 3.537 3.960 -0.088 0.000 0.287 39 G C -0.219 174.566 174.900 -0.191 0.000 1.075 39 G CA 0.331 45.362 45.100 -0.114 0.000 0.960 39 G HN 0.292 8.574 8.290 -0.050 -0.022 0.502 40 E N -0.831 119.199 120.200 -0.284 0.000 2.188 40 E HA -0.336 3.846 4.350 -0.280 0.000 0.243 40 E C -0.425 175.854 176.600 -0.536 0.000 1.269 40 E CA 1.274 57.406 56.400 -0.447 0.000 0.979 40 E CB -1.487 27.789 29.700 -0.707 0.000 1.076 40 E HN 0.019 8.244 8.360 -0.225 0.000 0.452 41 K N 4.547 124.781 120.400 -0.278 0.000 2.190 41 K HA 0.030 4.214 4.320 -0.226 0.000 0.202 41 K C -1.436 175.104 176.600 -0.099 0.000 1.045 41 K CA 2.120 58.296 56.287 -0.185 0.000 0.976 41 K CB 1.111 33.549 32.500 -0.103 0.000 0.849 41 K HN 0.010 8.135 8.250 -0.201 0.005 0.468 42 T N -5.207 109.313 114.554 -0.058 0.000 3.578 42 T HA 0.492 5.038 4.350 0.058 -0.161 0.343 42 T C -1.121 173.607 174.700 0.047 0.000 1.126 42 T CA -0.945 61.169 62.100 0.024 0.000 1.092 42 T CB 1.633 70.523 68.868 0.036 0.000 1.160 42 T HN -0.524 7.670 8.240 -0.076 0.000 0.469 43 I N -0.839 119.799 120.570 0.113 0.000 2.569 43 I HA 0.527 4.793 4.170 0.159 0.000 0.296 43 I C -1.822 174.556 176.117 0.435 0.000 1.028 43 I CA -1.847 59.581 61.300 0.214 0.000 1.082 43 I CB 3.342 41.341 38.000 -0.002 0.000 1.264 43 I HN 0.350 8.646 8.210 0.143 0.000 0.429 44 S N 3.177 119.109 115.700 0.386 0.000 2.536 44 S HA 0.747 5.487 4.470 0.212 -0.143 0.298 44 S C -1.537 173.124 174.600 0.101 0.000 1.083 44 S CA -1.288 57.043 58.200 0.218 0.000 0.995 44 S CB 3.025 66.272 63.200 0.079 0.000 1.058 44 S HN 0.248 8.651 8.310 0.333 0.107 0.488 45 V N 3.705 123.519 119.914 -0.167 0.000 2.610 45 V HA 0.244 4.240 4.120 -0.207 0.000 0.288 45 V C -2.765 173.170 176.094 -0.265 0.000 1.055 45 V CA -1.279 60.806 62.300 -0.359 0.000 0.902 45 V CB 2.707 33.907 31.823 -1.039 0.000 1.030 45 V HN 1.060 9.061 8.190 -0.140 0.105 0.448 46 V N 10.330 130.141 119.914 -0.171 0.000 2.385 46 V HA 0.396 4.602 4.120 -0.140 -0.169 0.269 46 V C -0.594 175.456 176.094 -0.073 0.000 1.043 46 V CA -1.353 60.867 62.300 -0.133 0.000 0.906 46 V CB -0.393 31.338 31.823 -0.153 0.000 0.995 46 V HN 0.276 8.284 8.190 -0.138 0.099 0.467 47 L N 7.354 128.555 121.223 -0.037 0.000 2.334 47 L HA 0.315 4.653 4.340 -0.004 0.000 0.272 47 L C -1.183 175.698 176.870 0.017 0.000 1.020 47 L CA -0.921 53.921 54.840 0.003 0.000 0.812 47 L CB 1.644 43.728 42.059 0.042 0.000 1.264 47 L HN 0.710 8.923 8.230 -0.029 0.000 0.439 48 Q N 0.104 119.878 119.800 -0.043 0.000 2.212 48 Q HA 0.293 4.622 4.340 -0.019 0.000 0.238 48 Q C -0.994 174.941 176.000 -0.108 0.000 0.955 48 Q CA -1.379 54.358 55.803 -0.110 0.000 0.906 48 Q CB 3.205 31.733 28.738 -0.351 0.000 1.215 48 Q HN 0.458 8.686 8.270 -0.069 0.000 0.478 49 L N 1.508 122.686 121.223 -0.076 0.000 2.313 49 L HA 0.196 4.546 4.340 0.015 0.000 0.283 49 L C -0.572 176.271 176.870 -0.046 0.000 1.013 49 L CA -1.121 53.702 54.840 -0.028 0.000 0.816 49 L CB 0.722 42.772 42.059 -0.015 0.000 1.236 49 L HN 0.321 8.439 8.230 -0.060 0.076 0.419 50 E N 2.730 122.911 120.200 -0.032 0.000 2.448 50 E HA -0.348 3.975 4.350 -0.045 0.000 0.203 50 E C -0.667 175.933 176.600 -0.000 0.000 1.046 50 E CA 2.330 58.717 56.400 -0.021 0.000 0.871 50 E CB 0.395 30.097 29.700 0.003 0.000 0.790 50 E HN -0.174 8.182 8.360 -0.007 0.000 0.545 51 K N -5.907 114.495 120.400 0.004 0.000 2.569 51 K HA 0.142 4.463 4.320 0.003 0.000 0.259 51 K C -2.568 174.031 176.600 -0.000 0.000 0.932 51 K CA -1.162 55.128 56.287 0.005 0.000 0.833 51 K CB 1.586 34.092 32.500 0.011 0.000 1.340 51 K HN -0.725 7.439 8.250 0.005 0.089 0.429 52 E N 4.455 124.648 120.200 -0.012 0.000 2.220 52 E HA -0.135 4.339 4.350 -0.011 -0.130 0.272 52 E C -0.629 175.946 176.600 -0.042 0.000 1.099 52 E CA 0.498 56.882 56.400 -0.027 0.000 0.907 52 E CB 0.282 29.953 29.700 -0.048 0.000 1.022 52 E HN 0.296 8.648 8.360 -0.012 0.000 0.428 53 E N 5.890 126.070 120.200 -0.033 0.000 2.460 53 E HA 0.382 4.696 4.350 -0.060 0.000 0.277 53 E C -1.621 174.958 176.600 -0.034 0.000 1.010 53 E CA -2.003 54.376 56.400 -0.035 0.000 0.838 53 E CB 1.370 31.072 29.700 0.004 0.000 1.448 53 E HN 0.240 8.593 8.360 -0.012 0.000 0.462 54 Q N -1.652 118.136 119.800 -0.020 0.000 2.247 54 Q HA 0.298 4.830 4.340 0.002 -0.190 0.184 54 Q C 0.349 176.393 176.000 0.073 0.000 1.067 54 Q CA -0.179 55.634 55.803 0.017 0.000 1.115 54 Q CB 1.546 30.293 28.738 0.014 0.000 1.147 54 Q HN 0.131 8.392 8.270 -0.015 0.000 0.599 55 I N -2.646 117.984 120.570 0.099 0.000 2.512 55 I HA 0.107 4.327 4.170 0.083 0.000 0.287 55 I C -1.781 174.400 176.117 0.107 0.000 1.069 55 I CA -0.314 61.033 61.300 0.080 0.000 1.056 55 I CB 1.928 39.936 38.000 0.013 0.000 1.229 55 I HN 0.281 8.559 8.210 0.112 0.000 0.429 56 H N 7.295 126.394 119.070 0.048 0.000 2.788 56 H HA 0.295 4.890 4.556 0.066 0.000 0.262 56 H C -0.581 174.794 175.328 0.078 0.000 0.968 56 H CA 0.187 56.275 56.048 0.067 0.000 1.218 56 H CB 3.111 32.920 29.762 0.079 0.000 1.443 56 H HN 0.086 8.490 8.280 0.207 0.000 0.478 57 S N -2.335 113.455 115.700 0.149 0.000 2.541 57 S HA 0.222 4.864 4.470 0.119 -0.100 0.271 57 S C -2.486 171.860 174.600 -0.424 0.000 1.133 57 S CA -0.144 58.097 58.200 0.068 0.000 0.876 57 S CB 3.226 66.662 63.200 0.393 0.000 1.105 57 S HN -0.240 8.145 8.310 0.124 0.000 0.470 58 V N 1.556 121.372 119.914 -0.163 0.000 3.102 58 V HA 0.153 4.015 4.120 -0.429 0.000 0.312 58 V C -2.110 174.165 176.094 0.303 0.000 1.135 58 V CA -1.438 60.802 62.300 -0.100 0.000 1.022 58 V CB 4.004 35.931 31.823 0.173 0.000 1.056 58 V HN 0.922 9.073 8.190 0.169 0.140 0.436 59 D N 2.666 123.261 120.400 0.325 0.000 2.936 59 D HA 0.408 5.307 4.640 0.431 0.000 0.238 59 D C -2.078 174.370 176.300 0.247 0.000 1.248 59 D CA -0.078 54.175 54.000 0.421 0.000 0.903 59 D CB 3.912 45.014 40.800 0.502 0.000 1.544 59 D HN 0.426 8.734 8.370 0.052 0.094 0.543 60 I N 2.655 123.349 120.570 0.205 0.000 2.644 60 I HA 0.359 4.495 4.170 -0.286 -0.137 0.291 60 I C -1.955 173.867 176.117 -0.492 0.000 1.180 60 I CA -0.841 60.384 61.300 -0.125 0.000 1.040 60 I CB 5.045 43.118 38.000 0.122 0.000 1.255 60 I HN 0.633 8.975 8.210 0.220 0.000 0.422 61 G N 4.207 112.190 108.800 -1.362 0.000 2.356 61 G HA2 0.466 4.105 3.960 -0.535 0.000 0.322 61 G HA3 0.466 3.499 3.960 -1.545 0.000 0.322 61 G C -1.268 173.338 174.900 -0.490 0.000 1.125 61 G CA -1.643 42.830 45.100 -1.044 0.000 0.885 61 G HN 0.544 7.693 8.290 -1.902 0.000 0.467 62 N N 4.678 123.225 118.700 -0.255 0.000 2.458 62 N HA 0.087 4.805 4.740 -0.037 0.000 0.270 62 N C -1.703 173.755 175.510 -0.087 0.000 1.102 62 N CA -0.586 52.404 53.050 -0.100 0.000 0.967 62 N CB 1.214 39.675 38.487 -0.044 0.000 1.078 62 N HN 0.418 8.546 8.380 -0.270 0.090 0.471 63 D N 2.326 122.701 120.400 -0.041 0.000 2.514 63 D HA 0.259 5.169 4.640 0.016 -0.260 0.267 63 D C 0.040 176.252 176.300 -0.147 0.000 1.165 63 D CA -1.811 52.209 54.000 0.033 0.000 0.958 63 D CB 0.216 41.149 40.800 0.221 0.000 0.992 63 D HN -0.101 8.261 8.370 -0.014 0.000 0.506 64 G N 1.493 110.056 108.800 -0.394 0.000 2.153 64 G HA2 -0.402 3.260 3.960 -0.647 0.000 0.252 64 G HA3 -0.402 2.961 3.960 -0.995 0.000 0.252 64 G C -0.880 173.330 174.900 -1.149 0.000 0.994 64 G CA 0.742 45.381 45.100 -0.770 0.000 0.698 64 G HN -0.194 7.924 8.290 -0.287 0.000 0.521 65 S N -1.609 113.702 115.700 -0.647 0.000 2.738 65 S HA 0.121 4.108 4.470 -0.805 0.000 0.284 65 S C -1.761 172.644 174.600 -0.326 0.000 1.146 65 S CA -1.177 56.730 58.200 -0.489 0.000 0.997 65 S CB 2.355 65.518 63.200 -0.062 0.000 1.081 65 S HN -0.947 7.164 8.310 -0.371 -0.024 0.553 66 A N -2.218 120.471 122.820 -0.218 0.000 1.773 66 A HA 0.435 4.651 4.320 -0.312 -0.083 0.210 66 A C -1.509 175.770 177.584 -0.507 0.000 1.775 66 A CA 0.349 52.115 52.037 -0.452 0.000 1.157 66 A CB 2.363 20.903 19.000 -0.768 0.000 1.119 66 A HN 0.197 8.307 8.150 -0.066 0.000 0.501 67 F N -1.404 118.564 119.950 0.030 0.000 2.436 67 F HA 0.709 5.363 4.527 -0.171 -0.230 0.340 67 F C -1.134 174.690 175.800 0.040 0.000 1.113 67 F CA -2.490 55.487 58.000 -0.039 0.000 1.022 67 F CB 2.494 41.488 39.000 -0.010 0.000 1.128 67 F HN -0.094 8.092 8.300 -0.191 0.000 0.466 68 V N 3.380 123.416 119.914 0.205 0.000 2.447 68 V HA 0.287 4.690 4.120 0.258 -0.128 0.292 68 V C -1.345 174.860 176.094 0.185 0.000 1.021 68 V CA -1.146 61.309 62.300 0.259 0.000 0.850 68 V CB 2.309 34.397 31.823 0.442 0.000 1.005 68 V HN 0.501 8.710 8.190 0.079 0.029 0.426 69 E N 8.834 129.105 120.200 0.118 0.000 2.202 69 E HA 0.506 4.978 4.350 0.024 -0.108 0.272 69 E C -1.608 174.980 176.600 -0.020 0.000 0.951 69 E CA -1.739 54.681 56.400 0.032 0.000 0.813 69 E CB 3.592 33.302 29.700 0.015 0.000 1.151 69 E HN 0.715 9.159 8.360 0.140 0.000 0.398 70 V N 4.234 124.095 119.914 -0.088 0.000 2.623 70 V HA 0.722 5.037 4.120 -0.075 -0.241 0.304 70 V C -1.930 174.085 176.094 -0.132 0.000 1.054 70 V CA -1.549 60.683 62.300 -0.114 0.000 0.882 70 V CB 2.343 34.062 31.823 -0.174 0.000 1.002 70 V HN 0.603 8.736 8.190 -0.095 0.000 0.424 71 L N 6.522 127.671 121.223 -0.124 0.000 2.313 71 L HA 0.606 5.040 4.340 -0.148 -0.182 0.268 71 L C -1.096 175.702 176.870 -0.119 0.000 1.010 71 L CA -1.430 53.339 54.840 -0.120 0.000 0.814 71 L CB 3.939 45.945 42.059 -0.088 0.000 1.304 71 L HN 0.478 8.528 8.230 -0.114 0.112 0.441 72 V N -4.632 115.125 119.914 -0.262 0.000 2.960 72 V HA 0.924 4.964 4.120 -0.345 -0.127 0.315 72 V C -0.854 174.646 176.094 -0.989 0.000 1.087 72 V CA -3.111 58.838 62.300 -0.584 0.000 0.982 72 V CB 2.898 34.101 31.823 -1.033 0.000 1.039 72 V HN 0.535 8.536 8.190 -0.315 0.000 0.437 73 G N -0.446 107.698 108.800 -1.093 0.000 2.356 73 G HA2 0.175 3.367 3.960 -1.280 0.000 0.294 73 G HA3 0.175 2.545 3.960 -2.650 0.000 0.294 73 G C -3.234 171.498 174.900 -0.281 0.000 1.423 73 G CA 0.395 44.713 45.100 -1.302 0.000 0.806 73 G HN -0.419 7.513 8.290 -0.596 0.000 0.527 74 S N -2.345 113.318 115.700 -0.061 0.000 2.648 74 S HA 0.416 5.109 4.470 0.087 -0.171 0.305 74 S C 0.209 174.809 174.600 -0.001 0.000 1.094 74 S CA -3.581 54.657 58.200 0.062 0.000 0.983 74 S CB 2.022 65.281 63.200 0.098 0.000 1.101 74 S HN 0.258 8.481 8.310 -0.145 0.000 0.514 75 S N 2.498 118.219 115.700 0.036 0.000 2.555 75 S HA -0.163 4.355 4.470 0.080 0.000 0.230 75 S C 0.708 175.332 174.600 0.041 0.000 0.978 75 S CA 0.993 59.226 58.200 0.055 0.000 0.934 75 S CB 0.231 63.467 63.200 0.060 0.000 0.766 75 S HN -0.103 8.689 8.310 0.036 -0.460 0.533 76 A N 1.668 124.503 122.820 0.025 0.000 2.565 76 A HA -0.064 4.265 4.320 0.015 0.000 0.237 76 A C 0.971 178.572 177.584 0.028 0.000 1.053 76 A CA 1.117 53.166 52.037 0.019 0.000 0.755 76 A CB 0.217 19.222 19.000 0.008 0.000 0.980 76 A HN -0.668 7.418 8.150 0.020 0.076 0.506 77 G N 1.529 110.345 108.800 0.026 0.000 3.581 77 G HA2 -0.384 3.590 3.960 0.024 0.000 0.336 77 G HA3 -0.384 3.594 3.960 0.031 0.000 0.336 77 G C 0.230 175.154 174.900 0.041 0.000 1.259 77 G CA 0.603 45.721 45.100 0.030 0.000 1.001 77 G HN 0.419 8.721 8.290 0.020 0.000 0.662 78 G N 2.174 111.008 108.800 0.057 0.000 2.370 78 G HA2 -0.290 3.733 3.960 0.105 0.000 0.268 78 G HA3 -0.290 3.711 3.960 0.069 0.000 0.268 78 G C -0.586 174.349 174.900 0.059 0.000 1.122 78 G CA -0.265 44.879 45.100 0.074 0.000 0.963 78 G HN -0.030 8.294 8.290 0.057 0.000 0.500 79 A N -1.228 121.625 122.820 0.056 0.000 1.887 79 A HA 0.103 4.443 4.320 0.033 0.000 0.210 79 A C -0.707 176.901 177.584 0.039 0.000 1.221 79 A CA 0.808 52.869 52.037 0.041 0.000 0.635 79 A CB 0.687 19.708 19.000 0.035 0.000 0.881 79 A HN 0.218 8.407 8.150 0.064 0.000 0.456 80 G N -1.894 106.936 108.800 0.050 0.000 2.798 80 G HA2 0.120 4.093 3.960 0.021 0.000 0.286 80 G HA3 0.120 4.096 3.960 0.026 0.000 0.286 80 G C -1.288 173.638 174.900 0.042 0.000 1.389 80 G CA -0.342 44.778 45.100 0.034 0.000 0.894 80 G HN -0.480 7.849 8.290 0.065 0.000 0.488 81 E N -1.324 118.869 120.200 -0.012 0.000 2.394 81 E HA 0.051 4.336 4.350 -0.108 0.000 0.191 81 E C 0.087 176.627 176.600 -0.099 0.000 1.044 81 E CA -0.125 56.214 56.400 -0.102 0.000 0.939 81 E CB 0.237 29.843 29.700 -0.156 0.000 1.089 81 E HN 0.289 8.637 8.360 -0.019 0.000 0.456 82 Q N -2.612 117.192 119.800 0.008 0.000 2.159 82 Q HA 0.082 4.411 4.340 -0.018 0.000 0.217 82 Q C -0.097 175.958 176.000 0.091 0.000 0.818 82 Q CA -0.414 55.401 55.803 0.020 0.000 1.008 82 Q CB 0.479 29.220 28.738 0.005 0.000 1.148 82 Q HN -0.235 7.959 8.270 0.036 0.097 0.491 83 D N 0.551 121.068 120.400 0.195 0.000 2.561 83 D HA 0.130 4.818 4.640 0.080 0.000 0.232 83 D C -1.397 174.987 176.300 0.140 0.000 1.198 83 D CA 0.180 54.270 54.000 0.149 0.000 0.826 83 D CB 0.402 41.270 40.800 0.113 0.000 0.992 83 D HN -0.131 8.330 8.370 0.246 0.057 0.490 84 Y N -3.506 116.708 120.300 -0.143 0.000 2.654 84 Y HA 0.369 4.766 4.550 -0.362 -0.065 0.327 84 Y C -0.147 175.584 175.900 -0.282 0.000 1.122 84 Y CA -2.432 55.505 58.100 -0.272 0.000 1.227 84 Y CB 3.247 41.551 38.460 -0.259 0.000 1.370 84 Y HN -0.707 7.640 8.280 0.274 0.098 0.528 85 E N -0.165 119.877 120.200 -0.264 0.000 2.234 85 E HA 0.294 4.572 4.350 -0.120 0.000 0.266 85 E C -1.310 175.175 176.600 -0.191 0.000 0.877 85 E CA -1.803 54.467 56.400 -0.217 0.000 0.758 85 E CB 2.477 32.027 29.700 -0.249 0.000 1.170 85 E HN 0.529 8.631 8.360 -0.429 0.000 0.415 86 V N 4.249 124.093 119.914 -0.115 0.000 2.456 86 V HA -0.214 3.844 4.120 -0.103 0.000 0.247 86 V C 0.011 176.039 176.094 -0.109 0.000 1.056 86 V CA 0.655 62.895 62.300 -0.099 0.000 1.203 86 V CB -1.795 29.988 31.823 -0.065 0.000 1.185 86 V HN 0.729 8.866 8.190 -0.088 0.000 0.477 87 L N 7.729 128.861 121.223 -0.151 0.000 1.994 87 L HA -0.138 4.134 4.340 -0.114 0.000 0.208 87 L C -0.968 175.850 176.870 -0.087 0.000 1.071 87 L CA 2.705 57.464 54.840 -0.136 0.000 0.745 87 L CB 1.113 43.058 42.059 -0.190 0.000 0.892 87 L HN -0.034 8.089 8.230 -0.178 0.000 0.431 88 L N -9.400 111.763 121.223 -0.099 0.000 2.482 88 L HA 0.565 4.946 4.340 -0.008 -0.046 0.269 88 L C -1.169 175.680 176.870 -0.036 0.000 0.967 88 L CA -1.470 53.340 54.840 -0.049 0.000 0.851 88 L CB 1.861 43.877 42.059 -0.073 0.000 1.242 88 L HN -0.202 7.951 8.230 -0.127 0.000 0.404 89 V N -1.615 118.296 119.914 -0.006 0.000 3.803 89 V HA -0.002 4.187 4.120 -0.032 -0.088 0.300 89 V C 0.640 176.741 176.094 0.012 0.000 1.111 89 V CA -0.417 61.875 62.300 -0.013 0.000 1.189 89 V CB -0.275 31.537 31.823 -0.019 0.000 1.118 89 V HN 0.135 8.327 8.190 0.004 0.000 0.486 90 T N 2.640 117.189 114.554 -0.009 0.000 2.888 90 T HA -0.178 4.396 4.350 0.066 -0.185 0.301 90 T C -0.269 174.442 174.700 0.017 0.000 1.001 90 T CA 0.862 62.977 62.100 0.024 0.000 1.147 90 T CB 0.116 68.979 68.868 -0.009 0.000 0.931 90 T HN -0.243 8.105 8.240 -0.039 -0.132 0.541 91 S N 7.541 123.245 115.700 0.008 0.000 2.442 91 S HA 0.275 4.663 4.470 -0.138 0.000 0.297 91 S C -0.536 173.700 174.600 -0.606 0.000 1.131 91 S CA -1.116 56.921 58.200 -0.272 0.000 1.092 91 S CB 1.447 64.504 63.200 -0.239 0.000 0.998 91 S HN 0.459 8.730 8.310 0.079 0.086 0.478 92 S N 5.273 120.771 115.700 -0.336 0.000 2.416 92 S HA 0.315 5.013 4.470 -0.015 -0.236 0.287 92 S C -0.563 173.800 174.600 -0.394 0.000 1.139 92 S CA -0.404 57.714 58.200 -0.136 0.000 1.058 92 S CB 0.323 63.670 63.200 0.245 0.000 0.967 92 S HN 0.517 8.704 8.310 -0.205 0.000 0.495 93 F N 5.567 125.505 119.950 -0.020 0.000 2.537 93 F HA 0.287 4.787 4.527 -0.045 0.000 0.277 93 F C -0.107 175.629 175.800 -0.106 0.000 1.013 93 F CA 0.744 58.706 58.000 -0.063 0.000 1.332 93 F CB 1.353 40.308 39.000 -0.075 0.000 1.108 93 F HN 0.688 8.684 8.300 -0.320 0.112 0.679 94 M N -4.362 115.239 119.600 0.002 0.000 2.792 94 M HA 0.158 4.608 4.480 -0.050 0.000 0.290 94 M C -1.789 174.395 176.300 -0.193 0.000 1.155 94 M CA -1.001 54.243 55.300 -0.094 0.000 0.781 94 M CB 3.491 36.011 32.600 -0.135 0.000 1.741 94 M HN -0.797 7.466 8.290 -0.046 0.000 0.473 95 S N -2.779 112.820 115.700 -0.167 0.000 2.779 95 S HA 0.510 4.843 4.470 -0.228 0.000 0.311 95 S C -1.880 172.644 174.600 -0.126 0.000 1.141 95 S CA -2.918 55.188 58.200 -0.157 0.000 0.894 95 S CB 2.297 65.450 63.200 -0.078 0.000 1.204 95 S HN 0.163 8.472 8.310 -0.142 -0.084 0.532 96 P HA 0.354 4.810 4.420 0.060 0.000 0.257 96 P C -1.017 176.278 177.300 -0.008 0.000 1.325 96 P CA 0.345 63.449 63.100 0.008 0.000 0.850 96 P CB -0.135 31.582 31.700 0.030 0.000 1.324 97 S N -0.059 115.619 115.700 -0.037 0.000 3.039 97 S HA 0.036 4.491 4.470 -0.026 0.000 0.251 97 S C 1.464 176.030 174.600 -0.057 0.000 1.064 97 S CA 1.777 59.955 58.200 -0.035 0.000 0.822 97 S CB 1.893 65.078 63.200 -0.026 0.000 0.802 97 S HN -0.308 7.872 8.310 -0.054 0.098 0.519 98 E N 1.977 122.136 120.200 -0.070 0.000 2.268 98 E HA -0.280 4.106 4.350 -0.067 -0.075 0.195 98 E C 1.938 178.465 176.600 -0.121 0.000 0.995 98 E CA 2.799 59.150 56.400 -0.082 0.000 0.836 98 E CB -0.392 29.262 29.700 -0.076 0.000 0.763 98 E HN -0.533 7.787 8.360 -0.067 0.000 0.491 99 S N -1.221 114.385 115.700 -0.157 0.000 2.442 99 S HA -0.269 4.030 4.470 -0.285 0.000 0.236 99 S C 0.803 175.270 174.600 -0.222 0.000 1.007 99 S CA 2.461 60.510 58.200 -0.251 0.000 0.965 99 S CB -0.018 62.983 63.200 -0.332 0.000 0.773 99 S HN -0.505 7.690 8.310 -0.138 0.033 0.504 100 R N 0.856 121.275 120.500 -0.135 0.000 2.036 100 R HA -0.025 4.240 4.340 -0.125 0.000 0.216 100 R C 1.009 177.254 176.300 -0.091 0.000 1.241 100 R CA 1.932 57.969 56.100 -0.104 0.000 0.964 100 R CB 0.774 31.040 30.300 -0.057 0.000 0.828 100 R HN -0.554 7.505 8.270 -0.106 0.148 0.468 101 S N -4.183 111.478 115.700 -0.065 0.000 2.779 101 S HA 0.124 4.559 4.470 -0.059 0.000 0.235 101 S C -0.492 174.084 174.600 -0.041 0.000 0.764 101 S CA 0.250 58.419 58.200 -0.052 0.000 1.050 101 S CB 0.207 63.385 63.200 -0.037 0.000 1.485 101 S HN -0.056 8.219 8.310 -0.058 0.000 0.485 102 G N -0.015 108.758 108.800 -0.046 0.000 2.724 102 G HA2 0.266 4.208 3.960 -0.028 0.000 0.205 102 G HA3 0.266 4.205 3.960 -0.034 0.000 0.205 102 G C -0.716 174.162 174.900 -0.036 0.000 1.112 102 G CA 0.453 45.532 45.100 -0.035 0.000 0.793 102 G HN 0.182 8.438 8.290 -0.057 0.000 0.526 103 S N -1.918 113.754 115.700 -0.047 0.000 3.287 103 S HA 0.227 4.676 4.470 -0.035 0.000 0.324 103 S C -1.833 172.733 174.600 -0.056 0.000 1.205 103 S CA -1.145 57.029 58.200 -0.044 0.000 1.020 103 S CB 1.867 65.042 63.200 -0.041 0.000 1.398 103 S HN -0.756 7.520 8.310 -0.058 0.000 0.679 104 N N 1.553 120.220 118.700 -0.054 0.000 2.394 104 N HA -0.034 4.673 4.740 -0.054 0.000 0.277 104 N C -1.224 174.229 175.510 -0.096 0.000 1.346 104 N CA -0.041 52.971 53.050 -0.063 0.000 0.910 104 N CB -0.564 37.891 38.487 -0.054 0.000 1.201 104 N HN 0.304 8.656 8.380 -0.046 0.000 0.488 105 P HA -0.004 4.456 4.420 -0.196 -0.158 0.240 105 P C -1.275 175.912 177.300 -0.189 0.000 1.190 105 P CA 0.468 63.468 63.100 -0.166 0.000 0.781 105 P CB 0.630 32.243 31.700 -0.146 0.000 0.931 106 N N -3.457 115.170 118.700 -0.121 0.000 2.452 106 N HA 0.042 4.702 4.740 -0.132 0.000 0.277 106 N C -1.936 173.536 175.510 -0.063 0.000 1.078 106 N CA -0.169 52.824 53.050 -0.094 0.000 0.947 106 N CB 2.824 41.288 38.487 -0.039 0.000 1.655 106 N HN -0.580 7.684 8.380 -0.093 0.060 0.490 107 R N 1.201 121.657 120.500 -0.072 0.000 2.643 107 R HA 0.362 4.676 4.340 -0.044 0.000 0.269 107 R C -2.442 173.790 176.300 -0.114 0.000 1.037 107 R CA -0.912 55.144 56.100 -0.073 0.000 0.894 107 R CB 4.863 35.114 30.300 -0.082 0.000 1.238 107 R HN -0.082 8.134 8.270 -0.090 0.000 0.459 108 V N -2.019 117.837 119.914 -0.097 0.000 2.513 108 V HA 0.360 4.425 4.120 -0.238 -0.088 0.299 108 V C -1.232 174.701 176.094 -0.269 0.000 1.035 108 V CA -2.058 60.167 62.300 -0.126 0.000 0.889 108 V CB 2.010 33.948 31.823 0.191 0.000 0.988 108 V HN 0.179 8.334 8.190 -0.059 0.000 0.440 109 R N 5.300 125.503 120.500 -0.495 0.000 2.905 109 R HA 0.515 4.594 4.340 -0.435 0.000 0.260 109 R C -1.908 174.125 176.300 -0.444 0.000 1.086 109 R CA -1.321 54.377 56.100 -0.670 0.000 0.978 109 R CB 4.912 34.236 30.300 -1.628 0.000 1.215 109 R HN 0.481 8.444 8.270 -0.512 0.000 0.480 110 M N -3.401 115.929 119.600 -0.449 0.000 2.779 110 M HA 0.087 4.660 4.480 0.099 -0.034 0.277 110 M C -2.506 173.528 176.300 -0.443 0.000 1.284 110 M CA -0.165 55.036 55.300 -0.164 0.000 0.801 110 M CB 3.520 36.173 32.600 0.089 0.000 1.712 110 M HN -0.181 7.816 8.290 -0.488 0.000 0.453 111 F N -3.923 116.108 119.950 0.135 0.000 2.613 111 F HA 0.472 5.078 4.527 0.131 0.000 0.314 111 F C -0.398 175.461 175.800 0.100 0.000 1.075 111 F CA -1.510 56.563 58.000 0.123 0.000 0.945 111 F CB 3.018 42.092 39.000 0.123 0.000 1.310 111 F HN 0.602 9.113 8.300 0.549 0.118 0.467 112 G N 0.157 109.105 108.800 0.248 0.000 3.252 112 G HA2 0.196 4.317 3.960 0.173 0.000 0.181 112 G HA3 0.196 4.229 3.960 0.122 0.000 0.181 112 G C -2.112 172.783 174.900 -0.008 0.000 1.187 112 G CA -0.969 44.211 45.100 0.134 0.000 0.886 112 G HN 0.123 8.562 8.290 0.247 0.000 0.615 113 P HA -0.101 4.097 4.420 -0.370 0.000 0.218 113 P C 0.362 177.603 177.300 -0.099 0.000 1.152 113 P CA 1.554 64.458 63.100 -0.326 0.000 0.826 113 P CB 0.549 31.904 31.700 -0.575 0.000 0.790 114 D N -0.552 119.832 120.400 -0.028 0.000 2.219 114 D HA -0.245 4.399 4.640 0.007 0.000 0.205 114 D C 0.374 176.701 176.300 0.045 0.000 0.970 114 D CA 2.099 56.108 54.000 0.016 0.000 0.851 114 D CB -0.541 40.280 40.800 0.035 0.000 0.943 114 D HN 0.294 8.651 8.370 -0.020 0.000 0.488 115 K N -4.390 116.060 120.400 0.082 0.000 2.444 115 K HA -0.005 4.392 4.320 0.128 0.000 0.193 115 K C -1.624 175.037 176.600 0.101 0.000 1.024 115 K CA 0.177 56.553 56.287 0.147 0.000 1.077 115 K CB -0.032 32.653 32.500 0.309 0.000 0.833 115 K HN 0.116 8.391 8.250 0.080 0.023 0.517 116 L N -6.200 115.045 121.223 0.037 0.000 2.386 116 L HA 0.670 5.255 4.340 -0.004 -0.248 0.271 116 L C -0.527 176.340 176.870 -0.004 0.000 0.993 116 L CA -1.712 53.128 54.840 0.000 0.000 0.819 116 L CB 2.453 44.500 42.059 -0.021 0.000 1.294 116 L HN -0.691 7.347 8.230 0.017 0.202 0.414 117 V N 2.186 122.097 119.914 -0.004 0.000 2.599 117 V HA -0.100 4.024 4.120 0.008 0.000 0.300 117 V C 0.517 176.626 176.094 0.025 0.000 1.034 117 V CA 0.284 62.588 62.300 0.008 0.000 1.115 117 V CB 2.271 34.095 31.823 0.003 0.000 0.934 117 V HN 0.217 8.291 8.190 -0.018 0.104 0.485 118 R N 8.920 129.435 120.500 0.025 0.000 2.090 118 R HA -0.276 4.083 4.340 0.032 0.000 0.228 118 R C 2.150 178.483 176.300 0.054 0.000 1.110 118 R CA 4.045 60.166 56.100 0.034 0.000 0.973 118 R CB -0.353 29.962 30.300 0.026 0.000 0.869 118 R HN 0.659 8.940 8.270 0.019 0.000 0.440 119 A N -1.568 121.283 122.820 0.052 0.000 2.076 119 A HA -0.162 4.189 4.320 0.052 0.000 0.220 119 A C 0.564 178.221 177.584 0.121 0.000 1.160 119 A CA 2.308 54.384 52.037 0.065 0.000 0.653 119 A CB -0.798 18.233 19.000 0.052 0.000 0.801 119 A HN 0.291 8.466 8.150 0.040 0.000 0.455 120 A N -3.228 119.684 122.820 0.153 0.000 1.988 120 A HA 0.056 4.657 4.320 0.467 0.000 0.201 120 A C 1.751 179.587 177.584 0.420 0.000 1.410 120 A CA 0.727 52.962 52.037 0.330 0.000 0.832 120 A CB 0.663 19.758 19.000 0.159 0.000 0.981 120 A HN -0.795 7.274 8.150 0.103 0.143 0.492 121 A N 0.681 123.626 122.820 0.208 0.000 1.958 121 A HA -0.350 4.092 4.320 0.202 0.000 0.221 121 A C 1.294 178.969 177.584 0.153 0.000 1.178 121 A CA 3.370 55.508 52.037 0.169 0.000 0.642 121 A CB -0.320 18.716 19.000 0.059 0.000 0.816 121 A HN 0.676 8.786 8.150 0.122 0.112 0.453 122 E N -5.601 114.661 120.200 0.104 0.000 2.511 122 E HA -0.141 4.238 4.350 0.048 0.000 0.196 122 E C -0.006 176.565 176.600 -0.047 0.000 1.066 122 E CA 0.223 56.647 56.400 0.040 0.000 0.871 122 E CB -0.402 29.318 29.700 0.033 0.000 0.863 122 E HN -0.515 7.893 8.360 0.105 0.015 0.520 123 K N 0.867 121.219 120.400 -0.079 0.000 2.172 123 K HA 0.082 4.183 4.320 -0.366 0.000 0.276 123 K C -0.331 175.775 176.600 -0.823 0.000 1.013 123 K CA -1.235 54.774 56.287 -0.463 0.000 0.913 123 K CB 1.118 33.268 32.500 -0.583 0.000 1.055 123 K HN 0.131 8.230 8.250 0.116 0.220 0.461 124 R N 4.890 124.979 120.500 -0.684 0.000 2.399 124 R HA -0.239 4.040 4.340 -0.315 -0.127 0.324 124 R C -0.741 175.146 176.300 -0.689 0.000 1.030 124 R CA 0.850 56.646 56.100 -0.507 0.000 0.984 124 R CB -0.396 29.719 30.300 -0.309 0.000 0.961 124 R HN 0.457 8.401 8.270 -0.544 0.000 0.433 125 W N 4.006 125.239 121.300 -0.111 0.000 2.736 125 W HA 0.219 4.785 4.660 -0.158 0.000 0.355 125 W C -0.914 175.524 176.519 -0.135 0.000 1.102 125 W CA -1.816 55.439 57.345 -0.150 0.000 1.164 125 W CB 2.877 32.222 29.460 -0.191 0.000 1.422 125 W HN 0.579 8.602 8.180 -0.104 0.094 0.572 126 D N -5.360 115.120 120.400 0.133 0.000 2.594 126 D HA 0.262 4.914 4.640 0.020 0.000 0.256 126 D C -0.702 175.614 176.300 0.027 0.000 1.393 126 D CA -0.833 53.192 54.000 0.041 0.000 0.797 126 D CB 1.963 42.776 40.800 0.021 0.000 1.110 126 D HN 0.327 8.803 8.370 0.176 0.000 0.495 127 R N -2.671 117.849 120.500 0.033 0.000 2.698 127 R HA 0.647 5.132 4.340 0.058 -0.110 0.275 127 R C -2.919 173.437 176.300 0.092 0.000 1.001 127 R CA -0.816 55.336 56.100 0.088 0.000 0.896 127 R CB 4.733 35.160 30.300 0.211 0.000 1.218 127 R HN 0.041 8.337 8.270 0.044 0.000 0.462 128 V N 0.528 120.480 119.914 0.064 0.000 2.841 128 V HA 0.517 4.803 4.120 0.004 -0.164 0.310 128 V C -2.616 173.452 176.094 -0.044 0.000 1.090 128 V CA -3.145 59.130 62.300 -0.042 0.000 0.930 128 V CB 4.591 36.215 31.823 -0.331 0.000 1.014 128 V HN 0.792 9.016 8.190 0.057 0.000 0.425 129 K N 8.187 128.520 120.400 -0.112 0.000 2.389 129 K HA 0.266 4.470 4.320 -0.195 0.000 0.261 129 K C -1.737 174.796 176.600 -0.112 0.000 1.014 129 K CA -1.638 54.533 56.287 -0.194 0.000 0.920 129 K CB 1.248 33.534 32.500 -0.357 0.000 1.149 129 K HN 0.200 8.287 8.250 -0.083 0.114 0.444 130 I N 7.645 128.158 120.570 -0.096 0.000 2.321 130 I HA 0.556 4.915 4.170 -0.016 -0.199 0.291 130 I C -1.355 174.751 176.117 -0.019 0.000 0.998 130 I CA -2.815 58.455 61.300 -0.051 0.000 1.227 130 I CB 0.040 37.993 38.000 -0.078 0.000 1.368 130 I HN 0.543 8.572 8.210 -0.131 0.102 0.466 131 V N 8.314 128.265 119.914 0.061 0.000 2.409 131 V HA 0.535 4.942 4.120 0.198 -0.169 0.290 131 V C -1.199 175.027 176.094 0.219 0.000 1.017 131 V CA -1.157 61.228 62.300 0.142 0.000 0.841 131 V CB 2.276 34.142 31.823 0.071 0.000 1.003 131 V HN 0.710 8.930 8.190 0.049 0.000 0.426 132 C N 8.831 128.335 119.300 0.339 0.000 2.466 132 C HA 0.771 5.611 4.460 0.297 -0.202 0.379 132 C C -1.005 174.141 174.990 0.260 0.000 1.251 132 C CA -2.026 57.184 59.018 0.320 0.000 2.263 132 C CB 1.621 29.587 27.740 0.376 0.000 2.511 132 C HN 0.742 9.251 8.230 0.465 0.000 0.573 133 S N 5.186 121.064 115.700 0.296 0.000 2.575 133 S HA 0.367 5.079 4.470 0.200 -0.122 0.278 133 S C -2.405 172.422 174.600 0.378 0.000 1.139 133 S CA -0.173 58.211 58.200 0.306 0.000 0.954 133 S CB 2.300 65.687 63.200 0.312 0.000 1.054 133 S HN 0.829 9.219 8.310 0.324 0.114 0.483 134 Q N 2.897 122.837 119.800 0.233 0.000 3.454 134 Q HA -0.006 4.460 4.340 0.210 0.000 0.141 134 Q C -2.920 173.017 176.000 -0.105 0.000 0.983 134 Q CA -0.171 55.726 55.803 0.157 0.000 1.241 134 Q CB 2.298 31.103 28.738 0.111 0.000 1.727 134 Q HN 0.277 8.624 8.270 0.128 0.000 0.594 135 P HA 0.364 4.781 4.420 -0.398 -0.236 0.274 135 P C -1.461 175.727 177.300 -0.188 0.000 1.504 135 P CA -0.403 62.554 63.100 -0.239 0.000 1.011 135 P CB -0.362 31.280 31.700 -0.095 0.000 1.366 136 Y N -1.109 119.155 120.300 -0.060 0.000 2.432 136 Y HA 0.273 4.776 4.550 -0.078 0.000 0.252 136 Y C -1.293 174.561 175.900 -0.076 0.000 1.097 136 Y CA -1.774 56.275 58.100 -0.085 0.000 1.250 136 Y CB 0.776 39.158 38.460 -0.130 0.000 1.245 136 Y HN -0.372 7.109 8.280 -1.332 0.000 0.522 137 S N -1.535 114.084 115.700 -0.135 0.000 2.801 137 S HA 0.242 4.752 4.470 0.066 0.000 0.312 137 S C -0.357 174.209 174.600 -0.057 0.000 1.112 137 S CA -0.775 57.423 58.200 -0.003 0.000 0.943 137 S CB 2.074 65.312 63.200 0.063 0.000 1.269 137 S HN -0.712 7.294 8.310 -0.506 0.000 0.558 138 K N -1.093 119.294 120.400 -0.021 0.000 2.639 138 K HA -0.013 4.307 4.320 -0.049 -0.029 0.155 138 K C -1.127 175.465 176.600 -0.013 0.000 2.086 138 K CA 1.814 58.083 56.287 -0.029 0.000 1.353 138 K CB 1.391 33.877 32.500 -0.022 0.000 2.331 138 K HN 0.429 8.687 8.250 0.014 0.000 0.554 139 D N -3.043 117.361 120.400 0.006 0.000 2.597 139 D HA -0.024 4.615 4.640 -0.001 0.000 0.261 139 D C -0.053 176.256 176.300 0.015 0.000 1.023 139 D CA 0.338 54.343 54.000 0.007 0.000 0.927 139 D CB 1.001 41.807 40.800 0.011 0.000 1.168 139 D HN -0.104 8.276 8.370 0.017 0.000 0.491 140 S N -0.506 115.220 115.700 0.043 0.000 2.565 140 S HA 0.411 4.887 4.470 0.010 0.000 0.290 140 S C -1.989 172.659 174.600 0.080 0.000 1.150 140 S CA -3.017 55.216 58.200 0.055 0.000 1.058 140 S CB 1.464 64.733 63.200 0.115 0.000 1.032 140 S HN -0.338 8.006 8.310 0.057 0.000 0.510 141 P HA 0.334 5.107 4.420 -0.001 -0.353 0.281 141 P C -1.680 175.594 177.300 -0.044 0.000 1.264 141 P CA -0.905 62.171 63.100 -0.041 0.000 0.824 141 P CB 1.143 32.763 31.700 -0.133 0.000 1.092 142 F N -3.808 116.077 119.950 -0.109 0.000 3.397 142 F HA -0.019 4.427 4.527 -0.134 0.000 0.327 142 F C -1.417 174.261 175.800 -0.203 0.000 1.143 142 F CA 0.424 58.365 58.000 -0.098 0.000 0.864 142 F CB 4.308 43.322 39.000 0.023 0.000 1.530 142 F HN 0.110 8.378 8.300 -0.009 0.026 0.498 143 G N -2.415 106.482 108.800 0.161 0.000 2.060 143 G HA2 -0.111 3.844 3.960 -0.008 0.000 0.060 143 G HA3 -0.111 3.552 3.960 -0.495 0.000 0.060 143 G C -2.986 171.981 174.900 0.111 0.000 0.724 143 G CA 1.006 46.058 45.100 -0.080 0.000 1.129 143 G HN -0.282 8.270 8.290 0.438 0.000 0.374 144 L N -0.854 120.517 121.223 0.246 0.000 2.333 144 L HA 0.369 4.916 4.340 0.095 -0.150 0.269 144 L C -0.021 176.934 176.870 0.142 0.000 1.010 144 L CA -0.888 54.073 54.840 0.202 0.000 0.818 144 L CB 3.869 46.101 42.059 0.288 0.000 1.306 144 L HN -0.423 7.998 8.230 0.319 0.000 0.430 145 S N 1.786 117.483 115.700 -0.005 0.000 2.446 145 S HA -0.079 4.496 4.470 0.175 0.000 0.225 145 S C -1.177 173.560 174.600 0.229 0.000 1.016 145 S CA 3.358 61.629 58.200 0.119 0.000 0.943 145 S CB 1.100 64.406 63.200 0.177 0.000 0.786 145 S HN 0.349 8.454 8.310 -0.152 0.113 0.508 146 F N -6.759 113.242 119.950 0.085 0.000 2.878 146 F HA 0.261 4.810 4.527 0.038 0.000 0.322 146 F C -3.065 172.732 175.800 -0.004 0.000 1.154 146 F CA -0.733 57.286 58.000 0.033 0.000 0.896 146 F CB 0.831 39.833 39.000 0.004 0.000 1.313 146 F HN -0.870 7.108 8.300 -0.537 0.000 0.451 147 V N -3.886 116.113 119.914 0.142 0.000 2.808 147 V HA 0.629 4.778 4.120 -0.140 -0.113 0.308 147 V C -1.778 174.226 176.094 -0.151 0.000 1.099 147 V CA -1.504 60.741 62.300 -0.092 0.000 0.920 147 V CB 3.505 35.209 31.823 -0.199 0.000 1.014 147 V HN 0.223 8.544 8.190 0.218 0.000 0.425 148 R N 1.277 121.568 120.500 -0.349 0.000 2.799 148 R HA 0.377 4.551 4.340 -0.277 0.000 0.270 148 R C -1.906 173.987 176.300 -0.680 0.000 1.010 148 R CA -1.813 54.094 56.100 -0.321 0.000 0.916 148 R CB 4.275 34.613 30.300 0.064 0.000 1.228 148 R HN 1.013 8.974 8.270 -0.354 0.097 0.469 149 F N -2.441 117.627 119.950 0.197 0.000 2.613 149 F HA 0.342 4.770 4.527 -0.165 0.000 0.310 149 F C -1.761 174.128 175.800 0.149 0.000 1.085 149 F CA -0.902 57.116 58.000 0.030 0.000 0.945 149 F CB 4.416 43.416 39.000 0.000 0.000 1.298 149 F HN -0.182 8.196 8.300 0.130 0.000 0.455 150 H N -3.980 115.272 119.070 0.302 0.000 3.087 150 H HA 0.488 5.249 4.556 0.168 -0.105 0.348 150 H C -1.901 173.540 175.328 0.188 0.000 1.092 150 H CA -1.741 54.423 56.048 0.194 0.000 1.285 150 H CB 2.395 32.246 29.762 0.148 0.000 1.875 150 H HN 0.664 8.811 8.280 -0.222 0.000 0.512 151 S N 0.000 115.830 115.700 0.216 0.000 2.498 151 S HA 0.000 4.668 4.470 0.184 -0.088 0.327 151 S CA 0.000 58.300 58.200 0.167 0.000 1.107 151 S CB 0.000 63.264 63.200 0.107 0.000 0.593 151 S HN 0.000 8.435 8.310 0.208 0.000 0.517