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 1ysw_1_A DATA FIRST_RESID 1 DATA SEQUENCE HAGRTGYDNR EIVMKYIHYK LSQRGYEWDA GDDVEENRTE APEGTESEXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXVV HLTLRQAGDD DATA SEQUENCE FSRRYRRDFA EMSSQLHLTP FTARGRFATV VEELFRDGVN WGRIVAFFEF DATA SEQUENCE GGVMCVESVN REMSPLVDNI ALWMTEYLNR HLHTWIQDNG GWDAFVELYG DATA SEQUENCE PSMR 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 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 1 H C 0.000 175.333 175.328 0.008 0.000 0.993 1 H CA 0.000 56.048 56.048 0.001 0.000 1.023 1 H CB 0.000 29.765 29.762 0.004 0.000 1.292 2 A N 1.302 124.152 122.820 0.051 0.000 2.913 2 A HA 0.103 4.417 4.320 -0.010 0.000 0.284 2 A C -0.108 177.467 177.584 -0.015 0.000 1.273 2 A CA 0.011 52.054 52.037 0.010 0.000 0.899 2 A CB 0.645 19.663 19.000 0.029 0.000 1.444 2 A HN -0.031 8.158 8.150 0.065 0.000 0.586 3 G N 1.864 110.664 108.800 -0.000 0.000 2.914 3 G HA2 -0.226 3.738 3.960 0.006 0.000 0.254 3 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.254 3 G C -0.788 174.076 174.900 -0.060 0.000 1.449 3 G CA -0.426 44.666 45.100 -0.015 0.000 0.925 3 G HN -0.139 8.152 8.290 0.002 0.000 0.555 4 R N -0.098 120.362 120.500 -0.067 0.000 2.642 4 R HA 0.250 4.539 4.340 -0.086 0.000 0.435 4 R C -0.305 175.936 176.300 -0.097 0.000 1.046 4 R CA -0.494 55.561 56.100 -0.074 0.000 1.103 4 R CB 0.454 30.733 30.300 -0.035 0.000 1.425 4 R HN 0.193 8.435 8.270 -0.046 0.000 0.586 5 T N -1.983 112.477 114.554 -0.157 0.000 3.021 5 T HA 0.054 4.349 4.350 -0.092 0.000 0.245 5 T C 1.266 175.828 174.700 -0.230 0.000 1.028 5 T CA 0.264 62.272 62.100 -0.154 0.000 1.139 5 T CB 1.217 70.025 68.868 -0.100 0.000 0.884 5 T HN -0.321 7.794 8.240 -0.209 0.000 0.457 6 G N 3.482 112.034 108.800 -0.413 0.000 2.142 6 G HA2 -0.317 3.405 3.960 -0.396 0.000 0.225 6 G HA3 -0.317 3.509 3.960 -0.223 0.000 0.225 6 G C -0.142 174.531 174.900 -0.378 0.000 1.015 6 G CA -0.114 44.764 45.100 -0.371 0.000 0.716 6 G HN 0.177 8.134 8.290 -0.555 0.000 0.508 7 Y N -2.760 117.361 120.300 -0.297 0.000 2.881 7 Y HA -0.202 4.100 4.550 -0.413 0.000 0.335 7 Y C -1.217 174.497 175.900 -0.310 0.000 1.263 7 Y CA -1.781 56.028 58.100 -0.484 0.000 1.572 7 Y CB -0.400 37.411 38.460 -1.081 0.000 1.237 7 Y HN -0.721 6.911 8.280 -1.080 0.000 0.568 8 D N 4.370 124.741 120.400 -0.048 0.000 2.492 8 D HA 0.126 4.812 4.640 0.077 0.000 0.248 8 D C -0.058 176.314 176.300 0.120 0.000 1.101 8 D CA -1.464 52.564 54.000 0.046 0.000 0.840 8 D CB 2.661 43.477 40.800 0.027 0.000 1.209 8 D HN 0.040 8.366 8.370 -0.074 0.000 0.524 9 N N 5.590 124.410 118.700 0.199 0.000 2.184 9 N HA -0.413 4.556 4.740 0.382 0.000 0.190 9 N C 1.810 177.436 175.510 0.194 0.000 1.011 9 N CA 3.575 56.783 53.050 0.263 0.000 0.867 9 N CB 0.080 38.715 38.487 0.246 0.000 0.993 9 N HN 0.665 9.167 8.380 0.203 0.000 0.433 10 R N -1.070 119.514 120.500 0.139 0.000 2.062 10 R HA -0.221 4.196 4.340 0.129 0.000 0.229 10 R C 2.205 178.582 176.300 0.128 0.000 1.128 10 R CA 3.607 59.777 56.100 0.118 0.000 0.960 10 R CB 0.094 30.439 30.300 0.075 0.000 0.855 10 R HN -0.728 7.754 8.270 0.120 -0.141 0.432 11 E N 0.325 120.596 120.200 0.118 0.000 2.031 11 E HA -0.278 4.139 4.350 0.111 0.000 0.193 11 E C 2.388 179.111 176.600 0.204 0.000 0.994 11 E CA 3.096 59.577 56.400 0.134 0.000 0.800 11 E CB -0.421 29.347 29.700 0.114 0.000 0.752 11 E HN -0.718 7.628 8.360 0.100 0.074 0.447 12 I N -0.673 120.044 120.570 0.245 0.000 2.194 12 I HA -0.374 4.101 4.170 0.508 0.000 0.246 12 I C 1.222 177.437 176.117 0.163 0.000 1.093 12 I CA 3.562 65.059 61.300 0.328 0.000 1.355 12 I CB -0.177 38.099 38.000 0.459 0.000 1.046 12 I HN -0.094 8.238 8.210 0.205 0.000 0.413 13 V N -0.074 119.896 119.914 0.093 0.000 2.548 13 V HA -0.445 3.585 4.120 -0.149 0.000 0.249 13 V C 1.232 177.433 176.094 0.178 0.000 1.055 13 V CA 3.775 66.095 62.300 0.033 0.000 1.065 13 V CB 0.000 31.867 31.823 0.073 0.000 0.681 13 V HN -0.842 7.424 8.190 0.139 0.008 0.462 14 M N 0.387 120.124 119.600 0.228 0.000 2.175 14 M HA -0.295 4.484 4.480 0.498 0.000 0.264 14 M C 1.464 177.997 176.300 0.388 0.000 1.063 14 M CA 3.106 58.614 55.300 0.346 0.000 1.119 14 M CB -0.655 32.077 32.600 0.219 0.000 1.377 14 M HN -0.066 8.223 8.290 0.192 0.117 0.415 15 K N 0.149 120.710 120.400 0.268 0.000 2.031 15 K HA -0.206 4.306 4.320 0.319 0.000 0.205 15 K C 2.165 178.917 176.600 0.253 0.000 1.049 15 K CA 3.468 59.894 56.287 0.232 0.000 0.939 15 K CB -0.002 32.508 32.500 0.017 0.000 0.717 15 K HN 0.017 8.403 8.250 0.226 0.000 0.438 16 Y N 0.672 121.038 120.300 0.111 0.000 2.097 16 Y HA -0.387 4.239 4.550 0.125 0.000 0.282 16 Y C 2.039 178.014 175.900 0.125 0.000 1.152 16 Y CA 3.576 61.731 58.100 0.093 0.000 1.136 16 Y CB -0.114 38.315 38.460 -0.051 0.000 0.975 16 Y HN -0.404 8.046 8.280 0.285 0.000 0.498 17 I N -2.221 118.375 120.570 0.045 0.000 2.315 17 I HA -0.630 3.361 4.170 -0.300 0.000 0.248 17 I C 0.895 177.009 176.117 -0.004 0.000 1.117 17 I CA 3.422 64.653 61.300 -0.114 0.000 1.404 17 I CB 0.072 37.987 38.000 -0.143 0.000 1.071 17 I HN -0.232 8.105 8.210 0.212 0.000 0.419 18 H N 1.146 120.329 119.070 0.189 0.000 2.387 18 H HA -0.447 4.436 4.556 0.546 0.000 0.299 18 H C 1.859 177.338 175.328 0.252 0.000 1.090 18 H CA 3.349 59.631 56.048 0.390 0.000 1.332 18 H CB 0.476 30.515 29.762 0.462 0.000 1.386 18 H HN -0.472 7.977 8.280 0.441 0.096 0.516 19 Y N -0.218 120.016 120.300 -0.111 0.000 2.242 19 Y HA -0.294 4.063 4.550 -0.321 0.000 0.291 19 Y C 2.150 177.964 175.900 -0.143 0.000 1.137 19 Y CA 2.597 60.577 58.100 -0.200 0.000 1.181 19 Y CB -0.119 38.268 38.460 -0.122 0.000 0.989 19 Y HN -0.002 8.408 8.280 0.234 0.010 0.527 20 K N -1.356 118.978 120.400 -0.109 0.000 2.063 20 K HA -0.356 3.854 4.320 -0.184 0.000 0.208 20 K C 2.201 178.710 176.600 -0.152 0.000 1.048 20 K CA 3.478 59.657 56.287 -0.181 0.000 0.928 20 K CB -0.138 32.217 32.500 -0.242 0.000 0.713 20 K HN -0.701 7.412 8.250 -0.093 0.082 0.442 21 L N -2.703 118.464 121.223 -0.093 0.000 2.109 21 L HA -0.216 4.073 4.340 -0.085 0.000 0.207 21 L C 1.896 178.769 176.870 0.005 0.000 1.086 21 L CA 2.698 57.520 54.840 -0.030 0.000 0.760 21 L CB 0.095 42.194 42.059 0.066 0.000 0.910 21 L HN -0.554 7.632 8.230 -0.064 0.006 0.437 22 S N 0.275 115.951 115.700 -0.041 0.000 2.387 22 S HA -0.494 3.995 4.470 0.031 0.000 0.230 22 S C 1.999 176.518 174.600 -0.135 0.000 1.035 22 S CA 3.540 61.688 58.200 -0.087 0.000 1.014 22 S CB -0.251 62.806 63.200 -0.238 0.000 0.836 22 S HN -0.393 7.796 8.310 -0.058 0.086 0.466 23 Q N 1.033 120.704 119.800 -0.216 0.000 2.197 23 Q HA -0.251 3.966 4.340 -0.206 0.000 0.207 23 Q C 1.954 177.901 176.000 -0.088 0.000 0.984 23 Q CA 2.523 58.218 55.803 -0.180 0.000 0.869 23 Q CB 0.063 28.691 28.738 -0.183 0.000 0.906 23 Q HN -0.534 7.565 8.270 -0.263 0.013 0.426 24 R N -2.718 117.747 120.500 -0.058 0.000 2.210 24 R HA 0.067 4.390 4.340 -0.028 0.000 0.203 24 R C 0.040 176.378 176.300 0.065 0.000 1.010 24 R CA 0.628 56.717 56.100 -0.018 0.000 1.008 24 R CB 0.606 30.863 30.300 -0.072 0.000 0.923 24 R HN -0.227 7.863 8.270 -0.067 0.139 0.469 25 G N -3.880 104.972 108.800 0.086 0.000 2.159 25 G HA2 -0.331 3.722 3.960 0.078 0.000 0.227 25 G HA3 -0.331 3.691 3.960 0.102 0.000 0.227 25 G C -0.544 174.481 174.900 0.208 0.000 0.986 25 G CA -0.328 44.843 45.100 0.118 0.000 0.651 25 G HN -0.738 7.458 8.290 0.052 0.125 0.523 26 Y N 1.821 122.147 120.300 0.044 0.000 2.537 26 Y HA -0.197 4.389 4.550 0.060 0.000 0.339 26 Y C 0.109 176.092 175.900 0.138 0.000 1.066 26 Y CA -0.853 57.292 58.100 0.075 0.000 1.357 26 Y CB 0.007 38.504 38.460 0.062 0.000 1.175 26 Y HN -0.730 7.702 8.280 0.330 0.046 0.525 27 E N 7.938 128.190 120.200 0.086 0.000 2.323 27 E HA -0.167 4.284 4.350 0.168 0.000 0.313 27 E C -0.997 175.697 176.600 0.157 0.000 1.236 27 E CA -0.465 55.998 56.400 0.106 0.000 1.333 27 E CB -1.610 28.095 29.700 0.008 0.000 1.138 27 E HN 0.474 8.791 8.360 -0.072 0.000 0.492 28 W N 5.076 126.423 121.300 0.078 0.000 2.534 28 W HA -0.235 4.463 4.660 0.064 0.000 0.340 28 W C -0.269 176.236 176.519 -0.023 0.000 1.352 28 W CA -0.862 56.516 57.345 0.055 0.000 1.305 28 W CB 0.102 29.619 29.460 0.095 0.000 1.299 28 W HN 0.014 8.415 8.180 0.472 0.062 0.572 29 D N 9.177 129.494 120.400 -0.140 0.000 2.662 29 D HA -0.086 4.380 4.640 -0.290 0.000 0.228 29 D C -0.585 175.280 176.300 -0.725 0.000 1.093 29 D CA 0.784 54.586 54.000 -0.329 0.000 1.075 29 D CB -1.228 39.493 40.800 -0.131 0.000 1.122 29 D HN 0.291 8.753 8.370 0.153 0.000 0.475 30 A N -0.109 121.987 122.820 -1.207 0.000 1.824 30 A HA 0.025 3.501 4.320 -1.651 -0.147 0.215 30 A C 1.259 178.437 177.584 -0.677 0.000 1.244 30 A CA 1.519 52.692 52.037 -1.440 0.000 0.604 30 A CB 0.529 18.432 19.000 -1.827 0.000 0.900 30 A HN -0.010 7.460 8.150 -1.035 0.059 0.455 31 G N -1.666 106.822 108.800 -0.520 0.000 3.003 31 G HA2 -0.202 3.596 3.960 -0.269 0.000 0.266 31 G HA3 -0.202 3.600 3.960 -0.264 0.000 0.266 31 G C -0.084 174.675 174.900 -0.235 0.000 0.755 31 G CA -0.758 44.157 45.100 -0.308 0.000 2.061 31 G HN 0.192 8.131 8.290 -0.586 0.000 0.599 32 D N 0.566 120.834 120.400 -0.221 0.000 2.203 32 D HA -0.281 4.263 4.640 -0.160 0.000 0.199 32 D C 0.526 176.756 176.300 -0.116 0.000 0.997 32 D CA 2.546 56.453 54.000 -0.156 0.000 0.863 32 D CB 0.313 41.037 40.800 -0.127 0.000 0.928 32 D HN -0.274 7.895 8.370 -0.249 0.051 0.458 33 D N -0.393 119.941 120.400 -0.111 0.000 2.801 33 D HA 0.044 4.641 4.640 -0.073 0.000 0.232 33 D C -0.701 175.550 176.300 -0.082 0.000 1.128 33 D CA -0.429 53.520 54.000 -0.084 0.000 1.003 33 D CB -0.805 39.950 40.800 -0.075 0.000 1.110 33 D HN 0.064 8.326 8.370 -0.127 0.032 0.477 34 V N 3.684 123.549 119.914 -0.083 0.000 1.973 34 V HA -0.043 4.031 4.120 -0.077 0.000 0.255 34 V C -1.006 175.056 176.094 -0.054 0.000 1.605 34 V CA 0.641 62.898 62.300 -0.073 0.000 1.542 34 V CB -0.179 31.598 31.823 -0.076 0.000 1.504 34 V HN -0.279 7.785 8.190 -0.086 0.074 0.505 35 E N 4.474 124.645 120.200 -0.049 0.000 2.869 35 E HA 0.095 4.423 4.350 -0.035 0.000 0.207 35 E C -1.160 175.420 176.600 -0.033 0.000 0.986 35 E CA -1.300 55.078 56.400 -0.038 0.000 1.131 35 E CB 0.284 29.963 29.700 -0.036 0.000 1.098 35 E HN -0.461 7.961 8.360 -0.053 -0.094 0.459 36 E N -1.543 118.637 120.200 -0.034 0.000 3.439 36 E HA -0.315 4.018 4.350 -0.028 0.000 0.149 36 E C -1.641 174.943 176.600 -0.027 0.000 1.846 36 E CA 0.563 56.947 56.400 -0.028 0.000 0.770 36 E CB -0.421 29.266 29.700 -0.022 0.000 1.082 36 E HN 0.093 8.365 8.360 -0.039 0.064 0.357 37 N N 2.708 121.390 118.700 -0.030 0.000 2.546 37 N HA 0.199 4.923 4.740 -0.026 0.000 0.238 37 N C -0.114 175.383 175.510 -0.022 0.000 0.984 37 N CA -0.213 52.821 53.050 -0.028 0.000 0.935 37 N CB 0.303 38.769 38.487 -0.034 0.000 1.122 37 N HN 0.165 8.525 8.380 -0.033 0.000 0.510 38 R N 6.245 126.734 120.500 -0.018 0.000 2.041 38 R HA -0.004 4.328 4.340 -0.013 0.000 0.221 38 R C 0.410 176.702 176.300 -0.015 0.000 1.196 38 R CA 1.725 57.816 56.100 -0.014 0.000 0.969 38 R CB 0.716 31.009 30.300 -0.012 0.000 0.858 38 R HN 0.444 8.702 8.270 -0.019 0.000 0.444 39 T N -2.832 111.712 114.554 -0.016 0.000 13.132 39 T HA -0.437 3.903 4.350 -0.017 0.000 0.419 39 T C 0.439 175.131 174.700 -0.015 0.000 1.442 39 T CA 2.654 64.744 62.100 -0.017 0.000 2.366 39 T CB -1.171 67.686 68.868 -0.019 0.000 2.813 39 T HN -0.155 8.076 8.240 -0.016 0.000 0.650 40 E N 2.009 122.201 120.200 -0.013 0.000 3.293 40 E HA 0.109 4.453 4.350 -0.011 0.000 0.174 40 E C -1.651 174.945 176.600 -0.007 0.000 0.958 40 E CA -0.411 55.983 56.400 -0.011 0.000 1.352 40 E CB 1.291 30.982 29.700 -0.015 0.000 1.066 40 E HN -0.165 8.129 8.360 -0.013 0.059 0.448 41 A N 0.269 123.086 122.820 -0.006 0.000 2.443 41 A HA -0.220 4.099 4.320 -0.002 0.000 0.686 41 A C -1.673 175.913 177.584 0.003 0.000 0.144 41 A CA 0.929 52.965 52.037 -0.001 0.000 0.033 41 A CB -1.330 17.670 19.000 0.001 0.000 3.972 41 A HN -0.094 7.957 8.150 -0.008 0.095 0.548 42 P HA -0.117 4.311 4.420 0.014 0.000 0.225 42 P C -0.126 177.187 177.300 0.023 0.000 1.156 42 P CA 0.386 63.494 63.100 0.014 0.000 0.787 42 P CB 0.664 32.371 31.700 0.013 0.000 0.802 43 E N -0.590 119.621 120.200 0.019 0.000 2.694 43 E HA -0.176 4.191 4.350 0.028 0.000 0.250 43 E C 0.076 176.692 176.600 0.028 0.000 0.963 43 E CA 0.634 57.047 56.400 0.023 0.000 0.949 43 E CB 0.214 29.923 29.700 0.016 0.000 0.911 43 E HN -0.308 8.023 8.360 0.013 0.037 0.500 44 G N 3.914 112.739 108.800 0.043 0.000 4.876 44 G HA2 -0.054 3.922 3.960 0.028 0.000 0.219 44 G HA3 -0.054 3.944 3.960 0.064 0.000 0.219 44 G C -0.264 174.671 174.900 0.058 0.000 0.877 44 G CA -0.310 44.819 45.100 0.048 0.000 0.718 44 G HN 0.025 8.344 8.290 0.048 0.000 0.518 45 T N -0.218 114.362 114.554 0.044 0.000 2.760 45 T HA -0.380 4.003 4.350 0.056 0.000 0.269 45 T C 1.953 176.679 174.700 0.043 0.000 1.047 45 T CA 2.510 64.636 62.100 0.045 0.000 1.139 45 T CB 0.093 68.980 68.868 0.032 0.000 0.855 45 T HN -0.122 8.139 8.240 0.034 0.000 0.471 46 E N 0.864 121.082 120.200 0.031 0.000 2.005 46 E HA -0.200 4.167 4.350 0.028 0.000 0.198 46 E C 2.245 178.862 176.600 0.028 0.000 1.010 46 E CA 3.102 59.517 56.400 0.025 0.000 0.825 46 E CB -0.662 29.042 29.700 0.008 0.000 0.769 46 E HN 0.313 8.655 8.360 0.025 0.033 0.456 47 S N -3.007 112.695 115.700 0.002 0.000 2.607 47 S HA -0.187 4.249 4.470 -0.056 0.000 0.224 47 S C 0.455 175.030 174.600 -0.041 0.000 0.969 47 S CA 0.982 59.136 58.200 -0.077 0.000 0.927 47 S CB -0.450 62.643 63.200 -0.178 0.000 0.772 47 S HN 0.053 8.365 8.310 0.003 0.000 0.533 90 V N -0.437 119.568 119.914 0.151 0.000 2.548 90 V HA -0.064 4.198 4.120 0.237 0.000 0.249 90 V C 1.242 177.545 176.094 0.349 0.000 1.055 90 V CA 1.619 64.081 62.300 0.269 0.000 1.065 90 V CB -0.247 31.814 31.823 0.398 0.000 0.681 90 V HN 0.031 8.291 8.190 0.117 0.000 0.462 91 H N 1.234 120.465 119.070 0.268 0.000 2.352 91 H HA -0.263 4.470 4.556 0.295 0.000 0.299 91 H C 2.792 178.241 175.328 0.201 0.000 1.097 91 H CA 3.789 59.976 56.048 0.233 0.000 1.311 91 H CB -0.387 29.460 29.762 0.142 0.000 1.377 91 H HN -0.490 7.795 8.280 0.189 0.109 0.504 92 L N -2.184 119.212 121.223 0.287 0.000 2.044 92 L HA -0.257 4.179 4.340 0.160 0.000 0.205 92 L C 1.999 179.011 176.870 0.236 0.000 1.075 92 L CA 3.557 58.515 54.840 0.198 0.000 0.747 92 L CB -0.411 41.727 42.059 0.132 0.000 0.903 92 L HN -0.525 7.859 8.230 0.269 0.008 0.435 93 T N 1.846 116.547 114.554 0.245 0.000 2.652 93 T HA -0.421 4.048 4.350 0.198 0.000 0.267 93 T C 2.036 177.048 174.700 0.519 0.000 1.039 93 T CA 4.789 67.055 62.100 0.276 0.000 1.153 93 T CB -0.241 68.651 68.868 0.040 0.000 0.863 93 T HN -0.615 7.755 8.240 0.216 0.000 0.428 94 L N 0.573 122.155 121.223 0.599 0.000 2.046 94 L HA -0.332 4.166 4.340 0.264 0.000 0.208 94 L C 1.670 178.777 176.870 0.395 0.000 1.077 94 L CA 2.935 58.034 54.840 0.432 0.000 0.747 94 L CB -0.377 41.953 42.059 0.451 0.000 0.896 94 L HN 0.624 9.094 8.230 0.587 0.112 0.432 95 R N -1.340 119.407 120.500 0.413 0.000 2.073 95 R HA -0.480 4.231 4.340 0.619 0.000 0.234 95 R C 2.511 179.040 176.300 0.381 0.000 1.134 95 R CA 3.706 60.066 56.100 0.433 0.000 0.952 95 R CB -0.133 30.337 30.300 0.282 0.000 0.850 95 R HN -0.376 8.135 8.270 0.401 0.000 0.433 96 Q N -1.913 118.066 119.800 0.298 0.000 2.172 96 Q HA -0.196 4.294 4.340 0.249 0.000 0.200 96 Q C 2.064 178.217 176.000 0.255 0.000 0.964 96 Q CA 2.702 58.656 55.803 0.252 0.000 0.855 96 Q CB 0.007 28.863 28.738 0.197 0.000 0.918 96 Q HN 0.389 8.715 8.270 0.284 0.114 0.444 97 A N -0.075 122.911 122.820 0.276 0.000 1.873 97 A HA -0.354 4.102 4.320 0.227 0.000 0.218 97 A C 1.865 179.573 177.584 0.206 0.000 1.193 97 A CA 3.158 55.334 52.037 0.231 0.000 0.629 97 A CB -0.885 18.238 19.000 0.204 0.000 0.826 97 A HN 0.400 8.533 8.150 0.316 0.207 0.447 98 G N -2.879 106.062 108.800 0.234 0.000 2.418 98 G HA2 -0.430 3.656 3.960 0.210 0.000 0.217 98 G HA3 -0.430 3.751 3.960 0.367 0.000 0.217 98 G C 0.896 175.995 174.900 0.332 0.000 1.158 98 G CA 1.909 47.181 45.100 0.286 0.000 0.771 98 G HN -0.518 7.930 8.290 0.263 0.000 0.545 99 D N 2.717 123.301 120.400 0.306 0.000 2.092 99 D HA -0.238 4.539 4.640 0.228 0.000 0.193 99 D C 2.170 178.604 176.300 0.224 0.000 0.994 99 D CA 3.279 57.425 54.000 0.243 0.000 0.828 99 D CB -0.172 40.757 40.800 0.215 0.000 0.963 99 D HN -0.852 7.715 8.370 0.329 0.000 0.450 100 D N -1.322 119.211 120.400 0.222 0.000 2.182 100 D HA -0.266 4.468 4.640 0.157 0.000 0.201 100 D C 2.480 178.936 176.300 0.260 0.000 0.986 100 D CA 3.074 57.193 54.000 0.200 0.000 0.847 100 D CB 0.024 40.928 40.800 0.173 0.000 0.942 100 D HN -0.277 8.229 8.370 0.225 0.000 0.467 101 F N 0.839 120.883 119.950 0.158 0.000 2.128 101 F HA -0.209 4.470 4.527 0.254 0.000 0.295 101 F C 0.888 176.877 175.800 0.315 0.000 1.100 101 F CA 2.705 60.825 58.000 0.200 0.000 1.260 101 F CB 0.566 39.608 39.000 0.070 0.000 1.009 101 F HN -0.706 7.711 8.300 0.402 0.124 0.476 102 S N 0.920 116.749 115.700 0.214 0.000 2.400 102 S HA -0.455 4.295 4.470 0.412 -0.032 0.232 102 S C 1.471 176.182 174.600 0.185 0.000 1.025 102 S CA 3.470 61.826 58.200 0.260 0.000 0.993 102 S CB -0.257 63.099 63.200 0.261 0.000 0.808 102 S HN 0.247 8.761 8.310 0.340 0.000 0.478 103 R N -0.285 120.292 120.500 0.128 0.000 2.148 103 R HA -0.226 4.151 4.340 0.061 0.000 0.223 103 R C 1.947 178.252 176.300 0.010 0.000 1.088 103 R CA 2.175 58.316 56.100 0.069 0.000 0.985 103 R CB -0.028 30.316 30.300 0.073 0.000 0.880 103 R HN -0.579 7.764 8.270 0.156 0.020 0.451 104 R N -2.735 117.775 120.500 0.016 0.000 2.062 104 R HA -0.134 4.134 4.340 -0.119 0.000 0.226 104 R C 1.677 177.801 176.300 -0.292 0.000 1.125 104 R CA 1.382 57.423 56.100 -0.099 0.000 0.966 104 R CB 0.692 30.999 30.300 0.011 0.000 0.861 104 R HN -0.517 7.657 8.270 0.075 0.140 0.433 105 Y N -0.936 119.161 120.300 -0.337 0.000 2.931 105 Y HA 0.113 4.487 4.550 -0.294 0.000 0.330 105 Y C -0.908 174.716 175.900 -0.461 0.000 1.115 105 Y CA -1.099 56.770 58.100 -0.384 0.000 1.283 105 Y CB -1.749 36.410 38.460 -0.502 0.000 1.215 105 Y HN -0.071 8.241 8.280 0.055 0.000 0.534 106 R N 1.832 122.176 120.500 -0.260 0.000 2.702 106 R HA 0.161 4.283 4.340 -0.365 0.000 0.314 106 R C -1.035 175.076 176.300 -0.314 0.000 1.152 106 R CA -0.183 55.748 56.100 -0.282 0.000 1.097 106 R CB 0.020 30.239 30.300 -0.134 0.000 1.343 106 R HN -0.152 7.981 8.270 -0.229 0.000 0.575 107 R N -4.016 116.254 120.500 -0.384 0.000 2.452 107 R HA 0.278 4.459 4.340 -0.265 0.000 0.361 107 R C -2.001 174.141 176.300 -0.264 0.000 0.918 107 R CA 0.038 55.971 56.100 -0.278 0.000 1.080 107 R CB -0.160 30.032 30.300 -0.181 0.000 1.471 107 R HN -0.125 7.785 8.270 -0.452 0.088 0.633 108 D N -1.464 118.693 120.400 -0.405 0.000 3.163 108 D HA 0.126 4.686 4.640 -0.134 0.000 0.228 108 D C 0.373 176.556 176.300 -0.194 0.000 1.521 108 D CA 1.365 55.228 54.000 -0.228 0.000 1.334 108 D CB 1.651 42.409 40.800 -0.069 0.000 1.126 108 D HN -0.214 7.725 8.370 -0.718 0.000 0.304 109 F N -0.537 119.413 119.950 0.000 0.000 2.325 109 F HA -0.192 4.315 4.527 -0.034 0.000 0.299 109 F C 1.513 177.322 175.800 0.014 0.000 1.090 109 F CA 1.817 59.816 58.000 -0.001 0.000 1.392 109 F CB -1.157 37.865 39.000 0.037 0.000 1.053 109 F HN 0.092 7.883 8.300 -0.849 0.000 0.521 110 A N 0.222 122.921 122.820 -0.202 0.000 1.940 110 A HA -0.344 4.081 4.320 0.175 0.000 0.219 110 A C 1.639 179.215 177.584 -0.014 0.000 1.176 110 A CA 2.982 55.001 52.037 -0.029 0.000 0.631 110 A CB -0.855 18.041 19.000 -0.172 0.000 0.814 110 A HN 0.345 7.947 8.150 -0.876 0.023 0.446 111 E N -2.402 117.757 120.200 -0.068 0.000 2.028 111 E HA -0.291 4.039 4.350 -0.033 0.000 0.190 111 E C 2.686 179.281 176.600 -0.008 0.000 0.984 111 E CA 2.370 58.745 56.400 -0.041 0.000 0.800 111 E CB -0.104 29.556 29.700 -0.065 0.000 0.758 111 E HN -0.424 7.842 8.360 -0.138 0.012 0.448 112 M N -0.726 118.872 119.600 -0.002 0.000 2.260 112 M HA -0.331 4.139 4.480 -0.017 0.000 0.261 112 M C 1.920 178.244 176.300 0.039 0.000 1.066 112 M CA 3.081 58.383 55.300 0.003 0.000 1.082 112 M CB -0.590 32.001 32.600 -0.015 0.000 1.388 112 M HN -0.622 7.660 8.290 -0.014 0.000 0.419 113 S N -0.113 115.635 115.700 0.081 0.000 2.387 113 S HA -0.393 4.160 4.470 0.139 0.000 0.230 113 S C 2.408 177.056 174.600 0.080 0.000 1.035 113 S CA 3.572 61.837 58.200 0.108 0.000 1.014 113 S CB -0.763 62.511 63.200 0.123 0.000 0.836 113 S HN -0.277 8.050 8.310 0.087 0.035 0.466 114 S N 0.447 116.179 115.700 0.053 0.000 2.399 114 S HA -0.324 4.189 4.470 0.070 0.000 0.231 114 S C 1.666 176.294 174.600 0.047 0.000 1.022 114 S CA 2.664 60.895 58.200 0.052 0.000 0.983 114 S CB -0.289 62.928 63.200 0.027 0.000 0.803 114 S HN -0.323 7.892 8.310 0.041 0.119 0.480 115 Q N 0.910 120.720 119.800 0.016 0.000 2.167 115 Q HA -0.239 4.061 4.340 -0.066 0.000 0.202 115 Q C 2.499 178.504 176.000 0.007 0.000 0.970 115 Q CA 2.461 58.251 55.803 -0.023 0.000 0.855 115 Q CB -0.028 28.689 28.738 -0.034 0.000 0.911 115 Q HN -0.465 7.674 8.270 0.017 0.140 0.438 116 L N -4.674 116.588 121.223 0.065 0.000 2.081 116 L HA -0.299 4.093 4.340 0.087 0.000 0.212 116 L C 0.137 177.114 176.870 0.179 0.000 1.080 116 L CA 1.349 56.253 54.840 0.107 0.000 0.754 116 L CB 0.059 42.197 42.059 0.131 0.000 0.893 116 L HN -0.871 7.284 8.230 0.067 0.115 0.433 117 H N -4.604 114.483 119.070 0.028 0.000 1.468 117 H HA -0.365 4.202 4.556 0.018 0.000 0.090 117 H C -1.304 174.036 175.328 0.020 0.000 1.000 117 H CA -0.238 55.823 56.048 0.022 0.000 1.897 117 H CB 0.050 29.826 29.762 0.024 0.000 2.256 117 H HN -0.823 7.547 8.280 0.181 0.018 0.959 118 L N 1.098 122.271 121.223 -0.083 0.000 2.406 118 L HA 0.319 4.645 4.340 -0.024 0.000 0.270 118 L C -1.154 175.659 176.870 -0.095 0.000 0.982 118 L CA 0.424 55.212 54.840 -0.087 0.000 0.843 118 L CB 1.242 43.233 42.059 -0.113 0.000 1.225 118 L HN 0.195 8.179 8.230 -0.411 0.000 0.412 119 T N 2.753 117.287 114.554 -0.033 0.000 3.230 119 T HA 0.214 4.531 4.350 -0.055 0.000 0.390 119 T C -1.854 172.827 174.700 -0.032 0.000 1.761 119 T CA -1.829 60.255 62.100 -0.026 0.000 1.129 119 T CB 1.569 70.459 68.868 0.037 0.000 1.583 119 T HN -0.260 7.971 8.240 -0.016 0.000 0.480 120 P HA 0.152 4.530 4.420 -0.070 0.000 0.221 120 P C 0.905 178.149 177.300 -0.095 0.000 1.155 120 P CA 1.129 64.141 63.100 -0.148 0.000 0.812 120 P CB 0.439 31.967 31.700 -0.288 0.000 0.801 121 F N -1.684 118.285 119.950 0.033 0.000 2.060 121 F HA -0.150 4.405 4.527 0.046 0.000 0.295 121 F C 1.949 177.757 175.800 0.013 0.000 1.120 121 F CA 2.784 60.803 58.000 0.033 0.000 1.205 121 F CB -0.632 38.388 39.000 0.034 0.000 0.986 121 F HN -0.639 7.584 8.300 -0.129 0.000 0.470 122 T N 0.749 115.434 114.554 0.218 0.000 2.951 122 T HA -0.297 4.119 4.350 0.109 0.000 0.268 122 T C 1.198 175.930 174.700 0.054 0.000 1.073 122 T CA 3.707 65.880 62.100 0.122 0.000 1.134 122 T CB -0.309 68.637 68.868 0.130 0.000 0.884 122 T HN -0.577 7.808 8.240 0.242 0.000 0.479 123 A N 2.429 125.268 122.820 0.032 0.000 1.903 123 A HA -0.417 3.912 4.320 0.015 0.000 0.219 123 A C 1.339 178.845 177.584 -0.129 0.000 1.191 123 A CA 3.395 55.419 52.037 -0.020 0.000 0.638 123 A CB -0.736 18.247 19.000 -0.028 0.000 0.823 123 A HN -0.259 7.898 8.150 0.052 0.024 0.451 124 R N -2.296 118.060 120.500 -0.239 0.000 2.092 124 R HA -0.259 3.428 4.340 -1.089 0.000 0.231 124 R C 1.970 178.050 176.300 -0.367 0.000 1.119 124 R CA 3.024 58.738 56.100 -0.643 0.000 0.970 124 R CB -0.485 29.445 30.300 -0.616 0.000 0.864 124 R HN -0.623 7.576 8.270 -0.119 0.000 0.440 125 G N -1.449 107.278 108.800 -0.122 0.000 2.494 125 G HA2 -0.072 3.867 3.960 -0.036 0.000 0.216 125 G HA3 -0.072 3.890 3.960 0.002 0.000 0.216 125 G C 1.297 176.195 174.900 -0.003 0.000 1.140 125 G CA 0.778 45.857 45.100 -0.035 0.000 0.801 125 G HN -0.545 7.597 8.290 -0.069 0.107 0.536 126 R N 2.072 122.581 120.500 0.015 0.000 2.115 126 R HA -0.140 4.213 4.340 0.020 0.000 0.226 126 R C 1.603 177.962 176.300 0.098 0.000 1.100 126 R CA 1.737 57.867 56.100 0.049 0.000 0.980 126 R CB -0.306 30.040 30.300 0.077 0.000 0.875 126 R HN 0.409 8.486 8.270 0.001 0.194 0.445 127 F N 0.913 120.843 119.950 -0.033 0.000 2.069 127 F HA -0.380 4.378 4.527 0.385 0.000 0.298 127 F C 0.933 176.739 175.800 0.010 0.000 1.113 127 F CA 3.690 61.722 58.000 0.054 0.000 1.214 127 F CB -0.292 38.593 39.000 -0.192 0.000 0.978 127 F HN -0.539 7.841 8.300 0.132 0.000 0.474 128 A N -2.845 119.881 122.820 -0.156 0.000 1.933 128 A HA -0.378 3.537 4.320 -0.674 0.000 0.218 128 A C 1.981 179.426 177.584 -0.230 0.000 1.175 128 A CA 3.227 55.126 52.037 -0.230 0.000 0.628 128 A CB -1.016 18.098 19.000 0.190 0.000 0.814 128 A HN -0.260 7.945 8.150 0.092 0.000 0.444 129 T N 1.242 115.714 114.554 -0.137 0.000 2.867 129 T HA -0.288 4.014 4.350 -0.080 0.000 0.268 129 T C 1.832 176.391 174.700 -0.236 0.000 1.057 129 T CA 4.942 66.967 62.100 -0.125 0.000 1.136 129 T CB 0.045 68.871 68.868 -0.070 0.000 0.874 129 T HN -0.702 7.392 8.240 -0.081 0.098 0.466 130 V N 1.259 120.960 119.914 -0.355 0.000 2.273 130 V HA -0.373 3.468 4.120 -0.465 0.000 0.242 130 V C 1.554 177.208 176.094 -0.733 0.000 1.035 130 V CA 4.325 66.269 62.300 -0.594 0.000 1.013 130 V CB 0.041 31.283 31.823 -0.969 0.000 0.652 130 V HN -0.452 7.436 8.190 -0.292 0.126 0.452 131 V N -2.515 116.888 119.914 -0.850 0.000 2.324 131 V HA -0.543 3.018 4.120 -0.932 0.000 0.250 131 V C 1.614 177.462 176.094 -0.410 0.000 1.060 131 V CA 3.262 65.079 62.300 -0.804 0.000 1.042 131 V CB -1.424 29.780 31.823 -1.032 0.000 0.650 131 V HN -0.209 7.456 8.190 -0.875 0.000 0.450 132 E N -1.289 118.760 120.200 -0.251 0.000 2.130 132 E HA -0.480 4.018 4.350 0.246 0.000 0.196 132 E C 1.579 178.153 176.600 -0.044 0.000 0.998 132 E CA 3.212 59.624 56.400 0.020 0.000 0.806 132 E CB 0.001 29.712 29.700 0.018 0.000 0.738 132 E HN -0.479 7.646 8.360 -0.376 0.010 0.459 133 E N -2.983 117.087 120.200 -0.217 0.000 2.216 133 E HA -0.206 4.061 4.350 -0.137 0.000 0.192 133 E C 2.166 178.561 176.600 -0.340 0.000 0.988 133 E CA 1.929 58.193 56.400 -0.227 0.000 0.834 133 E CB -0.578 28.979 29.700 -0.240 0.000 0.772 133 E HN -0.451 7.614 8.360 -0.293 0.119 0.479 134 L N -0.782 120.077 121.223 -0.607 0.000 2.079 134 L HA -0.245 3.718 4.340 -0.629 0.000 0.210 134 L C -0.152 176.228 176.870 -0.816 0.000 1.081 134 L CA 2.351 56.658 54.840 -0.888 0.000 0.752 134 L CB 0.390 41.602 42.059 -1.413 0.000 0.896 134 L HN -0.475 7.221 8.230 -0.639 0.151 0.433 135 F N -6.010 113.799 119.950 -0.235 0.000 2.691 135 F HA 0.320 4.706 4.527 -0.235 0.000 0.371 135 F C -0.705 174.996 175.800 -0.165 0.000 1.159 135 F CA -2.615 55.241 58.000 -0.241 0.000 1.174 135 F CB -1.438 37.350 39.000 -0.355 0.000 1.419 135 F HN -0.795 7.244 8.300 -0.407 0.016 0.514 136 R N 2.535 123.050 120.500 0.025 0.000 2.057 136 R HA -0.073 4.297 4.340 0.051 0.000 0.224 136 R C 0.900 177.219 176.300 0.032 0.000 1.136 136 R CA 1.198 57.313 56.100 0.024 0.000 0.968 136 R CB 0.146 30.435 30.300 -0.019 0.000 0.863 136 R HN 0.167 8.412 8.270 -0.041 0.000 0.433 137 D N -1.455 118.950 120.400 0.007 0.000 2.165 137 D HA -0.050 4.602 4.640 0.020 0.000 0.213 137 D C 0.066 176.378 176.300 0.019 0.000 0.983 137 D CA 1.316 55.322 54.000 0.010 0.000 0.881 137 D CB 0.341 41.136 40.800 -0.009 0.000 1.028 137 D HN 0.027 8.389 8.370 -0.014 0.000 0.457 138 G N -2.231 106.558 108.800 -0.018 0.000 2.708 138 G HA2 0.077 4.044 3.960 0.012 0.000 0.289 138 G HA3 0.077 4.030 3.960 -0.012 0.000 0.289 138 G C -2.369 172.414 174.900 -0.195 0.000 1.416 138 G CA -0.988 44.087 45.100 -0.042 0.000 0.829 138 G HN -0.295 7.969 8.290 -0.043 0.000 0.480 139 V N -0.896 118.759 119.914 -0.431 0.000 2.837 139 V HA 0.111 3.946 4.120 -0.475 0.000 0.310 139 V C -1.281 173.927 176.094 -1.478 0.000 1.059 139 V CA -1.132 60.657 62.300 -0.852 0.000 1.004 139 V CB 1.671 32.878 31.823 -1.027 0.000 1.045 139 V HN 0.077 8.078 8.190 -0.315 0.000 0.465 140 N N -0.021 117.868 118.700 -1.353 0.000 2.815 140 N HA 0.128 3.392 4.740 -2.460 0.000 0.253 140 N C 0.417 175.405 175.510 -0.871 0.000 1.202 140 N CA -0.278 51.895 53.050 -1.460 0.000 0.925 140 N CB 2.924 40.847 38.487 -0.940 0.000 1.622 140 N HN -0.466 7.364 8.380 -0.917 0.000 0.497 141 W N 2.711 123.804 121.300 -0.346 0.000 2.321 141 W HA -0.263 4.201 4.660 -0.327 0.000 0.285 141 W C 0.912 177.316 176.519 -0.190 0.000 1.213 141 W CA 2.900 60.111 57.345 -0.225 0.000 1.205 141 W CB -0.717 28.689 29.460 -0.090 0.000 1.134 141 W HN 0.586 8.197 8.180 -0.949 0.000 0.549 142 G N -0.515 108.307 108.800 0.036 0.000 2.402 142 G HA2 -0.338 3.759 3.960 0.229 0.000 0.216 142 G HA3 -0.338 3.649 3.960 0.045 0.000 0.216 142 G C 0.735 175.515 174.900 -0.199 0.000 1.162 142 G CA 1.445 46.578 45.100 0.055 0.000 0.777 142 G HN -0.121 7.904 8.290 -0.383 0.036 0.539 143 R N 0.622 120.941 120.500 -0.300 0.000 2.093 143 R HA -0.111 4.001 4.340 -0.380 0.000 0.224 143 R C 2.814 178.885 176.300 -0.380 0.000 1.101 143 R CA 0.590 56.476 56.100 -0.357 0.000 0.979 143 R CB -0.675 29.426 30.300 -0.332 0.000 0.877 143 R HN -0.348 7.627 8.270 -0.346 0.088 0.441 144 I N -2.248 118.117 120.570 -0.341 0.000 2.315 144 I HA -0.413 3.678 4.170 -0.131 0.000 0.251 144 I C 1.019 176.836 176.117 -0.501 0.000 1.125 144 I CA 3.238 64.336 61.300 -0.338 0.000 1.392 144 I CB -0.924 36.812 38.000 -0.440 0.000 1.065 144 I HN -0.198 7.799 8.210 -0.356 0.000 0.424 145 V N -2.891 116.682 119.914 -0.568 0.000 2.380 145 V HA -0.501 3.139 4.120 -0.799 0.000 0.251 145 V C 1.408 177.133 176.094 -0.615 0.000 1.063 145 V CA 3.811 65.725 62.300 -0.642 0.000 1.055 145 V CB -0.804 30.714 31.823 -0.508 0.000 0.657 145 V HN -0.804 7.086 8.190 -0.469 0.019 0.455 146 A N -1.736 120.659 122.820 -0.707 0.000 2.015 146 A HA -0.287 3.600 4.320 -0.721 0.000 0.219 146 A C 1.186 178.643 177.584 -0.212 0.000 1.163 146 A CA 2.395 54.063 52.037 -0.615 0.000 0.646 146 A CB -0.822 17.790 19.000 -0.645 0.000 0.806 146 A HN -0.329 7.285 8.150 -0.692 0.120 0.448 147 F N 0.779 120.559 119.950 -0.283 0.000 2.069 147 F HA -0.449 4.068 4.527 -0.017 0.000 0.298 147 F C 1.188 177.139 175.800 0.251 0.000 1.113 147 F CA 3.530 61.523 58.000 -0.012 0.000 1.214 147 F CB 0.071 39.096 39.000 0.041 0.000 0.978 147 F HN -0.391 7.663 8.300 -0.141 0.161 0.474 148 F N -3.028 117.072 119.950 0.251 0.000 2.095 148 F HA -0.328 4.380 4.527 0.302 0.000 0.298 148 F C 2.634 178.570 175.800 0.227 0.000 1.104 148 F CA 0.346 58.430 58.000 0.141 0.000 1.232 148 F CB -1.278 37.487 39.000 -0.391 0.000 0.987 148 F HN -0.773 7.689 8.300 0.269 0.000 0.475 149 E N -0.398 119.997 120.200 0.324 0.000 2.070 149 E HA -0.396 4.127 4.350 0.287 0.000 0.197 149 E C 2.603 179.263 176.600 0.101 0.000 1.004 149 E CA 2.991 59.491 56.400 0.167 0.000 0.805 149 E CB -0.277 29.390 29.700 -0.056 0.000 0.744 149 E HN -0.911 7.574 8.360 0.209 0.000 0.451 150 F N 0.471 120.367 119.950 -0.089 0.000 2.063 150 F HA -0.416 4.033 4.527 -0.131 0.000 0.298 150 F C 1.693 177.491 175.800 -0.004 0.000 1.109 150 F CA 2.258 60.192 58.000 -0.110 0.000 1.212 150 F CB -0.601 38.258 39.000 -0.235 0.000 0.973 150 F HN -0.011 8.393 8.300 0.172 0.000 0.480 151 G N -2.281 106.457 108.800 -0.103 0.000 2.476 151 G HA2 -0.526 3.184 3.960 -0.417 0.000 0.218 151 G HA3 -0.526 3.425 3.960 -0.015 0.000 0.218 151 G C 1.305 176.120 174.900 -0.141 0.000 1.164 151 G CA 2.248 47.237 45.100 -0.185 0.000 0.768 151 G HN -0.392 7.960 8.290 0.103 0.000 0.560 152 G N 0.913 109.699 108.800 -0.024 0.000 2.422 152 G HA2 -0.253 3.621 3.960 -0.143 0.000 0.218 152 G HA3 -0.253 3.672 3.960 -0.058 0.000 0.218 152 G C 1.484 176.336 174.900 -0.079 0.000 1.146 152 G CA 1.846 46.898 45.100 -0.080 0.000 0.769 152 G HN -0.365 7.983 8.290 0.097 0.000 0.547 153 V N 3.297 123.190 119.914 -0.035 0.000 2.358 153 V HA -0.356 3.779 4.120 0.024 0.000 0.246 153 V C 1.824 177.911 176.094 -0.012 0.000 1.047 153 V CA 3.178 65.490 62.300 0.019 0.000 1.035 153 V CB -0.403 31.492 31.823 0.120 0.000 0.658 153 V HN 0.279 8.349 8.190 -0.014 0.110 0.452 154 M N -0.009 119.530 119.600 -0.102 0.000 2.288 154 M HA -0.357 4.101 4.480 -0.037 0.000 0.266 154 M C 1.307 177.522 176.300 -0.141 0.000 1.072 154 M CA 3.609 58.828 55.300 -0.135 0.000 1.132 154 M CB 0.421 32.826 32.600 -0.324 0.000 1.386 154 M HN 0.095 8.278 8.290 -0.179 0.000 0.432 155 C N -0.346 118.846 119.300 -0.179 0.000 2.442 155 C HA -0.370 3.975 4.460 -0.191 0.000 0.279 155 C C 2.454 177.341 174.990 -0.171 0.000 1.237 155 C CA 3.675 62.575 59.018 -0.197 0.000 1.722 155 C CB 0.445 28.030 27.740 -0.258 0.000 2.056 155 C HN 0.433 8.436 8.230 -0.193 0.110 0.469 156 V N -2.729 117.093 119.914 -0.154 0.000 2.469 156 V HA -0.478 3.532 4.120 -0.183 0.000 0.251 156 V C 1.471 177.500 176.094 -0.108 0.000 1.064 156 V CA 3.804 66.017 62.300 -0.144 0.000 1.066 156 V CB -0.615 31.137 31.823 -0.119 0.000 0.667 156 V HN -0.416 7.687 8.190 -0.145 0.000 0.461 157 E N -0.863 119.293 120.200 -0.073 0.000 2.130 157 E HA -0.344 3.986 4.350 -0.033 0.000 0.196 157 E C 2.407 178.975 176.600 -0.053 0.000 0.998 157 E CA 3.029 59.403 56.400 -0.043 0.000 0.806 157 E CB -0.644 29.048 29.700 -0.013 0.000 0.738 157 E HN -0.380 7.837 8.360 -0.071 0.100 0.459 158 S N -1.273 114.387 115.700 -0.067 0.000 2.371 158 S HA -0.183 4.262 4.470 -0.043 0.000 0.224 158 S C 2.012 176.577 174.600 -0.058 0.000 1.029 158 S CA 3.016 61.182 58.200 -0.056 0.000 0.978 158 S CB -0.216 62.951 63.200 -0.055 0.000 0.833 158 S HN -0.526 7.619 8.310 -0.083 0.115 0.466 159 V N 3.396 123.253 119.914 -0.095 0.000 2.490 159 V HA -0.432 3.660 4.120 -0.047 0.000 0.250 159 V C 1.214 177.228 176.094 -0.133 0.000 1.061 159 V CA 3.339 65.564 62.300 -0.126 0.000 1.064 159 V CB -0.166 31.499 31.823 -0.264 0.000 0.670 159 V HN -0.617 7.426 8.190 -0.116 0.077 0.461 160 N N -1.019 117.611 118.700 -0.117 0.000 2.192 160 N HA -0.291 4.380 4.740 -0.114 0.000 0.188 160 N C 1.016 176.496 175.510 -0.051 0.000 1.013 160 N CA 2.561 55.557 53.050 -0.089 0.000 0.863 160 N CB 0.252 38.701 38.487 -0.064 0.000 0.990 160 N HN 0.029 8.326 8.380 -0.112 0.017 0.430 161 R N -1.195 119.283 120.500 -0.037 0.000 2.005 161 R HA 0.064 4.394 4.340 -0.017 0.000 0.213 161 R C 0.063 176.364 176.300 0.002 0.000 1.308 161 R CA 1.148 57.237 56.100 -0.019 0.000 1.022 161 R CB 1.420 31.705 30.300 -0.024 0.000 0.883 161 R HN -0.461 7.657 8.270 -0.044 0.125 0.470 162 E N -5.764 114.441 120.200 0.009 0.000 3.180 162 E HA 0.053 4.444 4.350 0.068 0.000 0.144 162 E C -0.769 175.851 176.600 0.034 0.000 0.960 162 E CA 0.284 56.706 56.400 0.036 0.000 1.536 162 E CB -0.705 29.012 29.700 0.028 0.000 1.022 162 E HN -0.175 8.182 8.360 -0.004 0.000 0.350 163 M N 1.108 120.724 119.600 0.026 0.000 3.101 163 M HA 0.147 4.643 4.480 0.027 0.000 0.307 163 M C 0.545 176.867 176.300 0.038 0.000 1.315 163 M CA -0.579 54.734 55.300 0.022 0.000 0.734 163 M CB 0.391 32.987 32.600 -0.006 0.000 1.392 163 M HN -0.168 8.039 8.290 0.014 0.092 0.496 164 S N 3.691 119.445 115.700 0.091 0.000 2.359 164 S HA -0.256 4.261 4.470 0.079 0.000 0.224 164 S C 0.205 174.880 174.600 0.124 0.000 1.035 164 S CA 5.191 63.471 58.200 0.133 0.000 1.018 164 S CB -1.527 61.834 63.200 0.269 0.000 0.876 164 S HN 0.347 8.724 8.310 0.112 0.000 0.448 165 P HA -0.185 4.367 4.420 0.220 0.000 0.217 165 P C 1.232 178.605 177.300 0.122 0.000 1.148 165 P CA 2.648 65.837 63.100 0.147 0.000 0.828 165 P CB -0.373 31.380 31.700 0.088 0.000 0.783 166 L N -2.560 118.701 121.223 0.064 0.000 2.127 166 L HA -0.298 4.080 4.340 0.063 0.000 0.211 166 L C 1.330 178.210 176.870 0.017 0.000 1.089 166 L CA 2.731 57.597 54.840 0.044 0.000 0.757 166 L CB -0.149 41.920 42.059 0.018 0.000 0.899 166 L HN -0.628 7.507 8.230 0.052 0.126 0.434 167 V N -1.294 118.590 119.914 -0.050 0.000 2.370 167 V HA -0.570 3.406 4.120 -0.240 0.000 0.252 167 V C 1.891 177.921 176.094 -0.106 0.000 1.068 167 V CA 4.557 66.717 62.300 -0.234 0.000 1.061 167 V CB -1.020 30.433 31.823 -0.616 0.000 0.656 167 V HN 0.114 8.138 8.190 -0.029 0.148 0.455 168 D N -1.269 119.251 120.400 0.200 0.000 2.144 168 D HA -0.215 4.779 4.640 0.590 0.000 0.200 168 D C 2.266 178.633 176.300 0.110 0.000 0.978 168 D CA 3.405 57.611 54.000 0.343 0.000 0.833 168 D CB -0.124 40.878 40.800 0.338 0.000 0.961 168 D HN -0.283 8.106 8.370 0.241 0.126 0.470 169 N N 0.171 118.899 118.700 0.047 0.000 2.084 169 N HA -0.239 4.384 4.740 -0.194 0.000 0.190 169 N C 2.587 178.111 175.510 0.024 0.000 1.030 169 N CA 3.007 56.032 53.050 -0.043 0.000 0.849 169 N CB 0.042 38.583 38.487 0.090 0.000 1.012 169 N HN -0.479 7.843 8.380 0.075 0.104 0.423 170 I N -0.805 119.810 120.570 0.075 0.000 2.151 170 I HA -0.514 3.678 4.170 0.037 0.000 0.243 170 I C 1.580 177.655 176.117 -0.069 0.000 1.080 170 I CA 4.207 65.491 61.300 -0.027 0.000 1.339 170 I CB -0.662 37.243 38.000 -0.159 0.000 1.039 170 I HN -0.196 8.040 8.210 0.044 0.000 0.409 171 A N -0.939 121.871 122.820 -0.016 0.000 1.978 171 A HA -0.285 4.075 4.320 0.067 0.000 0.220 171 A C 2.114 179.730 177.584 0.053 0.000 1.170 171 A CA 3.423 55.493 52.037 0.055 0.000 0.636 171 A CB -1.034 18.053 19.000 0.144 0.000 0.810 171 A HN -0.527 7.614 8.150 -0.015 0.000 0.448 172 L N -2.013 119.188 121.223 -0.038 0.000 2.046 172 L HA -0.256 4.047 4.340 -0.061 0.000 0.208 172 L C 2.169 178.981 176.870 -0.095 0.000 1.077 172 L CA 3.090 57.848 54.840 -0.137 0.000 0.747 172 L CB -0.960 40.883 42.059 -0.359 0.000 0.896 172 L HN -0.828 7.246 8.230 -0.055 0.123 0.432 173 W N -2.316 118.941 121.300 -0.070 0.000 2.436 173 W HA -0.239 4.494 4.660 0.122 0.000 0.284 173 W C 2.447 179.069 176.519 0.172 0.000 1.225 173 W CA 3.167 60.490 57.345 -0.036 0.000 1.271 173 W CB -0.353 28.873 29.460 -0.391 0.000 1.114 173 W HN -0.530 7.551 8.180 -0.030 0.081 0.559 174 M N -0.544 119.225 119.600 0.282 0.000 2.086 174 M HA -0.468 4.655 4.480 1.070 0.000 0.261 174 M C 2.059 178.733 176.300 0.624 0.000 1.067 174 M CA 4.829 60.509 55.300 0.634 0.000 1.116 174 M CB -0.076 32.795 32.600 0.452 0.000 1.348 174 M HN 0.210 8.448 8.290 0.086 0.104 0.407 175 T N -0.295 114.474 114.554 0.359 0.000 2.833 175 T HA -0.403 4.101 4.350 0.258 0.000 0.269 175 T C 1.838 176.700 174.700 0.271 0.000 1.054 175 T CA 4.301 66.561 62.100 0.266 0.000 1.135 175 T CB -0.343 68.627 68.868 0.170 0.000 0.869 175 T HN -0.290 8.112 8.240 0.270 0.000 0.466 176 E N 1.563 121.948 120.200 0.308 0.000 2.031 176 E HA -0.353 4.091 4.350 0.158 0.000 0.193 176 E C 2.335 179.118 176.600 0.305 0.000 0.994 176 E CA 3.789 60.347 56.400 0.263 0.000 0.800 176 E CB -0.157 29.716 29.700 0.288 0.000 0.752 176 E HN -0.643 7.808 8.360 0.322 0.102 0.447 177 Y N -1.139 119.440 120.300 0.464 0.000 2.242 177 Y HA -0.345 4.428 4.550 0.372 0.000 0.291 177 Y C 2.460 178.553 175.900 0.321 0.000 1.137 177 Y CA 3.970 62.362 58.100 0.487 0.000 1.181 177 Y CB 0.216 39.136 38.460 0.766 0.000 0.989 177 Y HN -0.356 8.430 8.280 0.844 0.000 0.527 178 L N -1.270 120.173 121.223 0.367 0.000 2.109 178 L HA -0.384 3.833 4.340 -0.206 0.000 0.207 178 L C 1.180 178.128 176.870 0.131 0.000 1.086 178 L CA 2.809 57.648 54.840 -0.002 0.000 0.760 178 L CB 0.167 42.154 42.059 -0.119 0.000 0.910 178 L HN 0.156 8.696 8.230 0.516 0.000 0.437 179 N N -2.099 116.703 118.700 0.169 0.000 2.376 179 N HA -0.258 4.618 4.740 0.228 0.000 0.177 179 N C 1.564 177.116 175.510 0.069 0.000 1.024 179 N CA 2.757 55.882 53.050 0.125 0.000 0.893 179 N CB 0.393 38.904 38.487 0.040 0.000 0.980 179 N HN 0.280 8.665 8.380 0.194 0.111 0.439 180 R N -2.967 117.575 120.500 0.070 0.000 2.297 180 R HA -0.078 4.245 4.340 -0.029 0.000 0.197 180 R C 0.759 177.049 176.300 -0.016 0.000 0.943 180 R CA 1.643 57.740 56.100 -0.005 0.000 1.038 180 R CB 0.417 30.675 30.300 -0.069 0.000 0.957 180 R HN -0.166 7.990 8.270 0.117 0.184 0.484 181 H N -2.163 116.905 119.070 -0.002 0.000 2.010 181 H HA -0.036 4.493 4.556 -0.046 0.000 0.175 181 H C 1.213 176.531 175.328 -0.016 0.000 0.966 181 H CA 1.494 57.502 56.048 -0.067 0.000 1.080 181 H CB 2.061 31.679 29.762 -0.241 0.000 1.072 181 H HN -0.611 7.720 8.280 0.168 0.050 0.373 182 L N 0.184 121.477 121.223 0.117 0.000 1.971 182 L HA -0.504 3.854 4.340 0.030 0.000 0.215 182 L C 1.307 178.284 176.870 0.178 0.000 1.072 182 L CA 4.259 59.133 54.840 0.057 0.000 0.758 182 L CB 0.264 42.260 42.059 -0.106 0.000 0.889 182 L HN -0.309 7.966 8.230 0.075 0.000 0.433 183 H N -1.220 117.909 119.070 0.099 0.000 2.292 183 H HA -0.531 4.130 4.556 0.174 0.000 0.292 183 H C 1.803 177.211 175.328 0.133 0.000 1.100 183 H CA 4.826 60.960 56.048 0.144 0.000 1.238 183 H CB 0.005 29.858 29.762 0.151 0.000 1.355 183 H HN 0.708 9.027 8.280 0.261 0.117 0.484 184 T N -1.305 113.426 114.554 0.295 0.000 2.788 184 T HA -0.444 4.011 4.350 0.174 0.000 0.268 184 T C 1.894 176.657 174.700 0.105 0.000 1.044 184 T CA 3.437 65.648 62.100 0.185 0.000 1.139 184 T CB -1.159 67.803 68.868 0.156 0.000 0.867 184 T HN 0.139 8.584 8.240 0.341 -0.000 0.454 185 W N 2.857 124.149 121.300 -0.014 0.000 2.409 185 W HA -0.202 4.437 4.660 -0.035 0.000 0.299 185 W C 1.915 178.394 176.519 -0.066 0.000 1.203 185 W CA 4.057 61.377 57.345 -0.042 0.000 1.298 185 W CB 0.464 29.896 29.460 -0.047 0.000 1.127 185 W HN -0.465 7.807 8.180 0.331 0.108 0.528 186 I N -2.854 117.831 120.570 0.191 0.000 2.286 186 I HA -0.462 3.778 4.170 0.116 0.000 0.245 186 I C 2.016 178.090 176.117 -0.071 0.000 1.104 186 I CA 2.994 64.329 61.300 0.058 0.000 1.397 186 I CB -0.682 37.299 38.000 -0.031 0.000 1.072 186 I HN 0.339 8.566 8.210 0.218 0.114 0.417 187 Q N -1.767 117.952 119.800 -0.135 0.000 2.077 187 Q HA -0.352 3.921 4.340 -0.112 0.000 0.206 187 Q C 1.719 177.644 176.000 -0.124 0.000 0.989 187 Q CA 2.823 58.530 55.803 -0.160 0.000 0.853 187 Q CB -0.128 28.438 28.738 -0.286 0.000 0.907 187 Q HN 0.210 8.270 8.270 -0.159 0.115 0.418 188 D N -3.367 116.940 120.400 -0.154 0.000 2.183 188 D HA -0.156 4.407 4.640 -0.129 0.000 0.203 188 D C 0.834 176.995 176.300 -0.231 0.000 0.969 188 D CA 1.672 55.565 54.000 -0.179 0.000 0.842 188 D CB 0.254 40.931 40.800 -0.205 0.000 0.957 188 D HN -0.561 7.718 8.370 -0.152 0.000 0.484 189 N N 0.236 118.754 118.700 -0.304 0.000 3.324 189 N HA -0.038 4.538 4.740 -0.273 0.000 0.302 189 N C 0.143 175.580 175.510 -0.122 0.000 1.360 189 N CA -1.010 51.860 53.050 -0.300 0.000 1.190 189 N CB -0.461 37.675 38.487 -0.584 0.000 1.462 189 N HN -0.566 7.508 8.380 -0.306 0.122 0.532 190 G N 2.885 111.632 108.800 -0.090 0.000 5.229 190 G HA2 -0.430 3.505 3.960 -0.043 0.000 0.250 190 G HA3 -0.430 3.513 3.960 -0.029 0.000 0.250 190 G C -0.814 174.079 174.900 -0.011 0.000 1.380 190 G CA 0.432 45.507 45.100 -0.041 0.000 0.933 190 G HN -0.192 7.973 8.290 -0.108 0.060 0.731 191 G N -1.109 107.698 108.800 0.012 0.000 2.332 191 G HA2 -0.058 3.958 3.960 0.045 0.000 0.265 191 G HA3 -0.058 3.959 3.960 0.095 0.000 0.265 191 G C -0.715 174.249 174.900 0.107 0.000 1.329 191 G CA -0.534 44.606 45.100 0.068 0.000 0.949 191 G HN -0.581 7.671 8.290 0.008 0.043 0.476 192 W N 0.722 121.946 121.300 -0.127 0.000 2.388 192 W HA -0.193 4.456 4.660 -0.019 0.000 0.294 192 W C 0.977 177.506 176.519 0.017 0.000 1.212 192 W CA 4.028 61.329 57.345 -0.074 0.000 1.271 192 W CB 0.032 29.365 29.460 -0.213 0.000 1.126 192 W HN 0.546 8.939 8.180 0.354 0.000 0.535 193 D N -2.756 117.774 120.400 0.217 0.000 2.228 193 D HA -0.371 4.337 4.640 0.112 0.000 0.203 193 D C 1.499 177.809 176.300 0.017 0.000 0.988 193 D CA 3.604 57.667 54.000 0.105 0.000 0.864 193 D CB -0.859 39.985 40.800 0.072 0.000 0.928 193 D HN 0.228 8.733 8.370 0.225 0.000 0.469 194 A N -0.513 122.316 122.820 0.014 0.000 1.858 194 A HA -0.249 4.008 4.320 -0.105 0.000 0.216 194 A C 1.534 179.018 177.584 -0.168 0.000 1.190 194 A CA 2.930 54.922 52.037 -0.075 0.000 0.617 194 A CB -0.707 18.271 19.000 -0.037 0.000 0.827 194 A HN -0.514 7.520 8.150 0.058 0.151 0.443 195 F N -0.195 119.614 119.950 -0.236 0.000 2.043 195 F HA -0.378 3.806 4.527 -0.573 0.000 0.297 195 F C 1.323 176.979 175.800 -0.239 0.000 1.121 195 F CA 2.364 60.164 58.000 -0.333 0.000 1.199 195 F CB -0.189 38.664 39.000 -0.245 0.000 0.968 195 F HN -0.739 7.623 8.300 0.104 0.000 0.478 196 V N -0.203 119.356 119.914 -0.591 0.000 2.343 196 V HA -0.529 3.002 4.120 -0.982 0.000 0.247 196 V C 1.086 176.967 176.094 -0.355 0.000 1.051 196 V CA 3.369 65.315 62.300 -0.590 0.000 1.036 196 V CB 0.119 31.814 31.823 -0.214 0.000 0.654 196 V HN -0.747 7.355 8.190 -0.147 0.000 0.451 197 E N -2.119 117.934 120.200 -0.244 0.000 2.072 197 E HA -0.340 3.928 4.350 -0.138 0.000 0.191 197 E C 2.916 179.388 176.600 -0.214 0.000 0.985 197 E CA 2.449 58.742 56.400 -0.179 0.000 0.801 197 E CB 0.092 29.714 29.700 -0.130 0.000 0.750 197 E HN -0.381 7.855 8.360 -0.207 0.000 0.452 198 L N -0.444 120.577 121.223 -0.338 0.000 2.044 198 L HA -0.197 3.982 4.340 -0.267 0.000 0.205 198 L C 1.788 178.564 176.870 -0.157 0.000 1.075 198 L CA 2.459 57.062 54.840 -0.396 0.000 0.747 198 L CB 0.599 42.157 42.059 -0.834 0.000 0.903 198 L HN 0.415 8.297 8.230 -0.388 0.116 0.435 199 Y N -2.791 117.299 120.300 -0.350 0.000 2.723 199 Y HA 0.235 4.665 4.550 -0.200 0.000 0.374 199 Y C 0.464 176.162 175.900 -0.336 0.000 1.062 199 Y CA -2.974 54.944 58.100 -0.304 0.000 1.321 199 Y CB -2.169 36.135 38.460 -0.260 0.000 1.405 199 Y HN 0.184 8.037 8.280 -0.515 0.117 0.583 200 G N 0.835 109.579 108.800 -0.094 0.000 3.262 200 G HA2 -0.103 3.777 3.960 -0.157 0.000 0.222 200 G HA3 -0.103 3.788 3.960 -0.096 0.011 0.222 200 G C -1.545 173.318 174.900 -0.062 0.000 1.269 200 G CA -0.997 44.039 45.100 -0.106 0.000 1.032 200 G HN -0.138 8.062 8.290 -0.061 0.053 0.502 201 P HA -0.233 4.185 4.420 -0.004 0.000 0.286 201 P C -0.684 176.612 177.300 -0.008 0.000 1.522 201 P CA 0.195 63.289 63.100 -0.010 0.000 1.147 201 P CB 0.539 32.243 31.700 0.005 0.000 0.722 202 S N -0.061 115.639 115.700 0.001 0.000 2.596 202 S HA -0.271 4.198 4.470 -0.002 0.000 0.298 202 S C 0.925 175.525 174.600 0.001 0.000 1.255 202 S CA 1.879 60.079 58.200 0.001 0.000 1.083 202 S CB -0.019 63.185 63.200 0.006 0.000 0.837 202 S HN 0.055 8.369 8.310 0.006 0.000 0.499 203 M N 2.003 121.602 119.600 -0.003 0.000 7.318 203 M HA -0.503 3.975 4.480 -0.004 0.000 0.195 203 M C -0.224 176.072 176.300 -0.005 0.000 0.480 203 M CA 2.600 57.898 55.300 -0.003 0.000 1.311 203 M CB -0.920 31.681 32.600 0.002 0.000 0.422 203 M HN 0.508 8.796 8.290 -0.004 0.000 0.290 204 R N 0.000 120.500 120.500 -0.001 0.000 2.786 204 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 204 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 204 R CB 0.000 30.304 30.300 0.007 0.000 0.687 204 R HN 0.000 8.249 8.270 0.003 0.022 0.535