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 2yug_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLDI VGIWWTVSNF GEISGTIAIE MDKGAYIHAL DNGLFTLGAP DATA SEQUENCE HREVDEGPSP PEQFTAVKLS DSRIALKSGY GKYLGINSDG LVVGRSDAIG DATA SEQUENCE PREQWEPVFQ DGKMALLASN SCFIRCNEAG DIEAKNKTAG EEEMIKIRSC DATA SEQUENCE AERET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 S N -0.844 114.859 115.700 0.005 0.000 3.635 2 S HA -0.161 4.312 4.470 0.005 0.000 0.328 2 S C -1.350 173.252 174.600 0.002 0.000 1.135 2 S CA 1.131 59.333 58.200 0.004 0.000 0.942 2 S CB -0.490 62.712 63.200 0.003 0.000 0.930 2 S HN 0.214 8.528 8.310 0.007 0.000 0.512 3 S N -2.120 113.582 115.700 0.003 0.000 2.608 3 S HA 0.084 4.553 4.470 -0.001 0.000 0.285 3 S C -0.536 174.065 174.600 0.001 0.000 1.108 3 S CA 0.005 58.205 58.200 0.000 0.000 0.858 3 S CB 1.337 64.535 63.200 -0.003 0.000 1.077 3 S HN -0.356 7.931 8.310 0.005 0.025 0.450 4 G N 1.678 110.477 108.800 -0.002 0.000 3.118 4 G HA2 0.014 3.971 3.960 -0.005 0.000 0.105 4 G HA3 0.014 3.977 3.960 0.005 0.000 0.105 4 G C -1.718 173.177 174.900 -0.007 0.000 1.918 4 G CA 0.680 45.779 45.100 -0.002 0.000 1.038 4 G HN -0.030 8.258 8.290 -0.005 0.000 0.293 5 S N 0.966 116.665 115.700 -0.001 0.000 2.357 5 S HA 0.171 4.631 4.470 -0.016 0.000 0.209 5 S C -1.681 172.923 174.600 0.006 0.000 0.981 5 S CA -0.248 57.949 58.200 -0.005 0.000 1.106 5 S CB 1.358 64.553 63.200 -0.009 0.000 1.266 5 S HN -0.235 8.079 8.310 0.007 0.000 0.410 6 S N 3.550 119.252 115.700 0.003 0.000 2.499 6 S HA 0.169 4.649 4.470 0.016 0.000 0.279 6 S C 0.804 175.409 174.600 0.009 0.000 1.219 6 S CA 0.309 58.515 58.200 0.009 0.000 1.062 6 S CB 0.698 63.902 63.200 0.006 0.000 0.978 6 S HN 0.029 8.337 8.310 -0.004 0.000 0.489 7 G N 4.384 113.195 108.800 0.018 0.000 2.909 7 G HA2 -0.250 3.722 3.960 0.019 0.000 0.198 7 G HA3 -0.250 3.717 3.960 0.011 0.000 0.198 7 G C -1.422 173.499 174.900 0.036 0.000 1.124 7 G CA -0.246 44.866 45.100 0.020 0.000 0.796 7 G HN 0.591 8.895 8.290 0.024 0.000 0.489 8 L N 2.086 123.336 121.223 0.045 0.000 2.307 8 L HA 0.299 4.691 4.340 0.086 0.000 0.284 8 L C -1.371 175.559 176.870 0.101 0.000 1.023 8 L CA -0.747 54.142 54.840 0.082 0.000 0.810 8 L CB 1.711 43.826 42.059 0.094 0.000 1.231 8 L HN -0.356 7.893 8.230 0.032 0.000 0.423 9 D N 5.800 126.268 120.400 0.114 0.000 2.367 9 D HA -0.047 4.646 4.640 0.089 0.000 0.255 9 D C -1.177 175.218 176.300 0.160 0.000 1.300 9 D CA 1.342 55.409 54.000 0.111 0.000 0.959 9 D CB -0.241 40.613 40.800 0.090 0.000 1.064 9 D HN 0.192 8.630 8.370 0.114 0.000 0.509 10 I N 3.648 124.310 120.570 0.154 0.000 2.406 10 I HA 0.678 5.213 4.170 0.266 -0.206 0.290 10 I C -1.513 174.700 176.117 0.161 0.000 0.999 10 I CA -1.722 59.697 61.300 0.200 0.000 1.124 10 I CB 2.463 40.576 38.000 0.188 0.000 1.289 10 I HN -0.469 7.811 8.210 0.117 0.000 0.441 11 V N 8.344 128.377 119.914 0.197 0.000 2.443 11 V HA 0.398 4.713 4.120 0.121 -0.123 0.293 11 V C 0.231 176.453 176.094 0.214 0.000 1.021 11 V CA -2.271 60.126 62.300 0.161 0.000 0.848 11 V CB 0.875 32.767 31.823 0.115 0.000 0.998 11 V HN 0.830 9.072 8.190 0.259 0.103 0.424 12 G N 9.880 118.772 108.800 0.153 0.000 4.230 12 G HA2 -0.373 3.729 3.960 0.103 0.000 0.340 12 G HA3 -0.373 3.694 3.960 0.179 0.000 0.340 12 G C -0.115 174.869 174.900 0.139 0.000 1.315 12 G CA 2.168 47.357 45.100 0.149 0.000 1.033 12 G HN -0.129 8.482 8.290 0.116 -0.252 0.741 13 I N -3.532 117.145 120.570 0.178 0.000 3.426 13 I HA 0.448 4.626 4.170 0.014 0.000 0.329 13 I C -2.035 173.915 176.117 -0.277 0.000 1.553 13 I CA -1.627 59.644 61.300 -0.049 0.000 1.019 13 I CB 0.638 38.523 38.000 -0.192 0.000 1.376 13 I HN -0.447 7.995 8.210 0.387 0.000 0.525 14 W N 0.116 121.460 121.300 0.073 0.000 2.839 14 W HA 0.630 5.446 4.660 -0.081 -0.205 0.334 14 W C -1.699 174.879 176.519 0.099 0.000 1.064 14 W CA -1.183 56.163 57.345 0.001 0.000 1.236 14 W CB 3.143 32.571 29.460 -0.054 0.000 1.405 14 W HN -0.187 8.101 8.180 0.361 0.108 0.478 15 W N 0.119 121.533 121.300 0.190 0.000 2.819 15 W HA 0.797 5.695 4.660 0.122 -0.165 0.337 15 W C -0.982 175.611 176.519 0.123 0.000 1.077 15 W CA -2.869 54.548 57.345 0.120 0.000 1.226 15 W CB 2.549 32.040 29.460 0.052 0.000 1.419 15 W HN 1.240 9.053 8.180 -0.424 0.112 0.502 16 T N 4.476 119.204 114.554 0.291 0.000 2.888 16 T HA 0.083 4.672 4.350 0.063 -0.201 0.301 16 T C 0.738 175.599 174.700 0.269 0.000 1.001 16 T CA 1.638 63.843 62.100 0.175 0.000 1.147 16 T CB 0.084 69.048 68.868 0.159 0.000 0.931 16 T HN -0.203 8.230 8.240 0.321 0.000 0.541 17 V N 0.374 120.348 119.914 0.101 0.000 3.185 17 V HA -0.023 4.344 4.120 0.412 0.000 0.305 17 V C -0.867 175.300 176.094 0.122 0.000 1.090 17 V CA -0.060 62.336 62.300 0.160 0.000 1.107 17 V CB 0.623 32.463 31.823 0.028 0.000 1.061 17 V HN -0.520 7.684 8.190 0.024 0.000 0.480 18 S N 0.383 116.125 115.700 0.071 0.000 2.545 18 S HA 0.102 4.540 4.470 -0.055 0.000 0.232 18 S C -1.185 173.232 174.600 -0.304 0.000 1.070 18 S CA 1.304 59.466 58.200 -0.064 0.000 0.923 18 S CB 1.310 64.509 63.200 -0.002 0.000 0.806 18 S HN 0.142 8.541 8.310 0.147 0.000 0.506 19 N N -2.030 116.510 118.700 -0.267 0.000 3.039 19 N HA 0.149 4.376 4.740 -0.855 0.000 0.257 19 N C -0.624 174.828 175.510 -0.096 0.000 1.497 19 N CA -0.910 51.921 53.050 -0.365 0.000 0.861 19 N CB 1.081 39.483 38.487 -0.141 0.000 1.479 19 N HN -0.729 7.591 8.380 -0.100 0.000 0.547 20 F N 0.926 120.844 119.950 -0.053 0.000 2.126 20 F HA -0.212 4.446 4.527 0.219 0.000 0.299 20 F C 1.403 177.252 175.800 0.083 0.000 1.096 20 F CA 2.943 61.019 58.000 0.125 0.000 1.255 20 F CB -0.213 38.889 39.000 0.169 0.000 0.997 20 F HN 0.390 8.804 8.300 0.191 0.000 0.479 21 G N -3.493 105.394 108.800 0.144 0.000 2.479 21 G HA2 -0.300 3.693 3.960 0.054 0.000 0.220 21 G HA3 -0.300 3.713 3.960 0.088 0.000 0.220 21 G C 0.817 175.717 174.900 -0.001 0.000 1.115 21 G CA 1.415 46.550 45.100 0.058 0.000 0.757 21 G HN 0.283 8.704 8.290 0.219 0.000 0.560 22 E N -0.302 119.907 120.200 0.015 0.000 2.190 22 E HA -0.137 4.285 4.350 0.121 0.000 0.191 22 E C 0.424 177.032 176.600 0.013 0.000 0.978 22 E CA 0.431 56.883 56.400 0.087 0.000 0.839 22 E CB 0.532 30.342 29.700 0.182 0.000 0.787 22 E HN -0.521 7.687 8.360 0.016 0.162 0.473 23 I N 1.305 121.816 120.570 -0.100 0.000 2.453 23 I HA -0.273 3.819 4.170 -0.129 0.000 0.300 23 I C -1.230 174.758 176.117 -0.214 0.000 1.159 23 I CA 0.787 61.991 61.300 -0.161 0.000 1.379 23 I CB -1.550 36.357 38.000 -0.155 0.000 1.460 23 I HN -0.707 7.328 8.210 -0.107 0.110 0.601 24 S N 6.553 122.183 115.700 -0.117 0.000 2.533 24 S HA 0.312 4.722 4.470 -0.101 0.000 0.271 24 S C -1.512 173.064 174.600 -0.040 0.000 1.143 24 S CA -0.823 57.329 58.200 -0.081 0.000 0.891 24 S CB 3.549 66.717 63.200 -0.054 0.000 1.105 24 S HN -0.268 7.985 8.310 -0.095 0.000 0.468 25 G N 1.711 110.501 108.800 -0.017 0.000 2.632 25 G HA2 -0.323 3.643 3.960 0.010 0.000 0.224 25 G HA3 -0.323 3.629 3.960 -0.014 0.000 0.224 25 G C -1.400 173.498 174.900 -0.002 0.000 1.341 25 G CA -0.654 44.442 45.100 -0.006 0.000 0.880 25 G HN -0.480 7.804 8.290 -0.010 0.000 0.566 26 T N 3.587 118.133 114.554 -0.013 0.000 2.902 26 T HA -0.013 4.493 4.350 0.057 -0.122 0.301 26 T C -0.133 174.586 174.700 0.031 0.000 1.012 26 T CA 2.639 64.746 62.100 0.012 0.000 1.151 26 T CB -0.359 68.490 68.868 -0.032 0.000 0.946 26 T HN 0.049 8.272 8.240 -0.028 0.000 0.542 27 I N -0.952 119.719 120.570 0.168 0.000 3.102 27 I HA 0.683 5.106 4.170 0.331 -0.055 0.310 27 I C -3.172 173.170 176.117 0.375 0.000 1.246 27 I CA -2.014 59.444 61.300 0.263 0.000 0.979 27 I CB 4.852 42.901 38.000 0.082 0.000 1.267 27 I HN 0.936 9.145 8.210 0.184 0.111 0.451 28 A N -1.055 121.944 122.820 0.297 0.000 2.386 28 A HA 0.627 5.074 4.320 0.211 0.000 0.311 28 A C -2.278 175.363 177.584 0.094 0.000 1.068 28 A CA -1.698 50.379 52.037 0.066 0.000 0.743 28 A CB 3.375 22.024 19.000 -0.585 0.000 1.258 28 A HN 0.827 9.060 8.150 0.322 0.109 0.429 29 I N 0.875 121.546 120.570 0.168 0.000 2.562 29 I HA 0.317 4.486 4.170 -0.001 0.000 0.301 29 I C -1.312 174.822 176.117 0.029 0.000 1.003 29 I CA -1.026 60.301 61.300 0.046 0.000 1.127 29 I CB 3.330 41.285 38.000 -0.076 0.000 1.304 29 I HN 0.643 9.044 8.210 0.319 0.000 0.446 30 E N 4.032 124.144 120.200 -0.148 0.000 2.216 30 E HA 0.380 4.431 4.350 -0.499 0.000 0.260 30 E C -0.862 175.587 176.600 -0.251 0.000 0.880 30 E CA -1.481 54.691 56.400 -0.380 0.000 0.765 30 E CB 2.867 32.226 29.700 -0.568 0.000 1.174 30 E HN -0.167 8.118 8.360 -0.124 0.000 0.417 31 M N 5.640 125.115 119.600 -0.208 0.000 2.240 31 M HA 0.054 4.450 4.480 -0.140 0.000 0.257 31 M C 0.695 176.911 176.300 -0.140 0.000 1.107 31 M CA 3.548 58.762 55.300 -0.142 0.000 1.169 31 M CB 0.931 33.480 32.600 -0.085 0.000 1.307 31 M HN 0.196 8.360 8.290 -0.211 0.000 0.447 32 D N -1.693 118.623 120.400 -0.140 0.000 2.466 32 D HA 0.103 4.688 4.640 -0.091 0.000 0.262 32 D C -0.300 175.912 176.300 -0.147 0.000 1.177 32 D CA -0.589 53.344 54.000 -0.112 0.000 1.035 32 D CB 2.103 42.862 40.800 -0.069 0.000 1.105 32 D HN -0.683 7.600 8.370 -0.144 0.000 0.551 33 K N 0.757 121.098 120.400 -0.098 0.000 2.127 33 K HA -0.191 4.195 4.320 -0.114 -0.135 0.261 33 K C 0.437 176.989 176.600 -0.079 0.000 1.129 33 K CA 0.611 56.844 56.287 -0.090 0.000 0.993 33 K CB -1.313 31.156 32.500 -0.052 0.000 1.410 33 K HN 0.354 8.561 8.250 -0.071 0.000 0.380 34 G N 3.630 112.346 108.800 -0.139 0.000 2.313 34 G HA2 -0.329 3.610 3.960 -0.035 0.000 0.215 34 G HA3 -0.329 3.646 3.960 0.025 0.000 0.215 34 G C -1.564 173.328 174.900 -0.014 0.000 1.023 34 G CA 0.115 45.186 45.100 -0.049 0.000 0.626 34 G HN 0.684 9.221 8.290 -0.236 -0.389 0.503 35 A N 1.543 124.316 122.820 -0.078 0.000 2.354 35 A HA 0.177 4.615 4.320 0.198 0.000 0.269 35 A C -1.605 175.894 177.584 -0.142 0.000 1.109 35 A CA -0.525 51.524 52.037 0.020 0.000 0.800 35 A CB 1.261 20.272 19.000 0.019 0.000 1.045 35 A HN -0.187 7.822 8.150 -0.103 0.078 0.489 36 Y N -1.588 118.757 120.300 0.075 0.000 2.549 36 Y HA 0.166 4.739 4.550 0.039 0.000 0.339 36 Y C -0.294 175.692 175.900 0.143 0.000 1.053 36 Y CA -1.046 57.097 58.100 0.073 0.000 1.105 36 Y CB 3.842 42.325 38.460 0.037 0.000 1.258 36 Y HN 0.067 8.590 8.280 0.405 0.000 0.478 37 I N 0.135 120.910 120.570 0.343 0.000 2.581 37 I HA -0.203 4.148 4.170 0.301 0.000 0.285 37 I C -0.970 175.418 176.117 0.453 0.000 1.129 37 I CA 1.082 62.609 61.300 0.378 0.000 1.397 37 I CB -0.853 37.357 38.000 0.351 0.000 1.399 37 I HN 0.645 9.060 8.210 0.341 0.000 0.537 38 H N 8.485 127.715 119.070 0.266 0.000 2.508 38 H HA 0.280 4.893 4.556 0.095 0.000 0.344 38 H C -0.920 174.411 175.328 0.005 0.000 1.192 38 H CA -0.870 55.255 56.048 0.128 0.000 1.290 38 H CB 3.876 33.670 29.762 0.054 0.000 1.571 38 H HN 0.325 8.846 8.280 0.402 0.000 0.555 39 A N 0.850 123.512 122.820 -0.263 0.000 2.356 39 A HA 0.371 3.743 4.320 -1.579 0.000 0.323 39 A C -1.980 175.495 177.584 -0.182 0.000 1.119 39 A CA -1.418 50.205 52.037 -0.691 0.000 0.790 39 A CB 3.051 21.730 19.000 -0.534 0.000 1.273 39 A HN 0.104 7.917 8.150 -0.562 0.000 0.452 40 L N -0.491 120.506 121.223 -0.377 0.000 2.346 40 L HA 0.298 4.616 4.340 -0.037 0.000 0.274 40 L C 0.349 176.985 176.870 -0.389 0.000 1.007 40 L CA -1.162 53.563 54.840 -0.192 0.000 0.818 40 L CB 3.288 45.284 42.059 -0.105 0.000 1.284 40 L HN 0.189 7.981 8.230 -0.730 0.000 0.424 41 D N 1.998 122.147 120.400 -0.419 0.000 2.178 41 D HA -0.267 3.852 4.640 -0.867 0.000 0.202 41 D C 0.896 177.044 176.300 -0.254 0.000 0.974 41 D CA 2.423 56.115 54.000 -0.512 0.000 0.841 41 D CB 0.056 40.652 40.800 -0.340 0.000 0.953 41 D HN 0.539 8.766 8.370 -0.238 0.000 0.478 42 N N -0.770 117.842 118.700 -0.147 0.000 2.272 42 N HA -0.194 4.507 4.740 -0.066 0.000 0.185 42 N C 0.573 176.056 175.510 -0.046 0.000 1.014 42 N CA 0.310 53.316 53.050 -0.073 0.000 0.870 42 N CB 0.170 38.634 38.487 -0.038 0.000 0.975 42 N HN -0.263 8.018 8.380 -0.137 0.016 0.433 43 G N -3.069 105.700 108.800 -0.051 0.000 2.189 43 G HA2 -0.303 3.682 3.960 0.042 0.000 0.113 43 G HA3 -0.303 3.683 3.960 0.044 0.000 0.113 43 G C -1.703 173.273 174.900 0.127 0.000 1.038 43 G CA -0.514 44.608 45.100 0.036 0.000 0.704 43 G HN -0.489 7.590 8.290 -0.109 0.145 0.490 44 L N -2.900 118.381 121.223 0.096 0.000 2.230 44 L HA 0.313 4.837 4.340 0.307 0.000 0.255 44 L C -2.536 174.460 176.870 0.210 0.000 1.039 44 L CA -1.203 53.760 54.840 0.205 0.000 0.846 44 L CB 3.599 45.726 42.059 0.113 0.000 1.419 44 L HN -1.083 7.136 8.230 -0.017 0.000 0.435 45 F N -3.415 116.598 119.950 0.105 0.000 2.574 45 F HA 0.473 5.200 4.527 0.175 -0.096 0.313 45 F C -1.106 174.767 175.800 0.122 0.000 1.130 45 F CA -0.763 57.321 58.000 0.140 0.000 0.936 45 F CB 4.226 43.312 39.000 0.144 0.000 1.219 45 F HN 0.128 8.654 8.300 0.377 0.000 0.445 46 T N 1.586 116.290 114.554 0.249 0.000 2.896 46 T HA 0.336 4.898 4.350 0.171 -0.110 0.297 46 T C -1.869 172.947 174.700 0.193 0.000 1.108 46 T CA -2.302 59.905 62.100 0.178 0.000 1.004 46 T CB 2.769 71.696 68.868 0.097 0.000 1.159 46 T HN 0.033 8.405 8.240 0.220 0.000 0.499 47 L N 5.162 126.465 121.223 0.133 0.000 2.433 47 L HA 0.050 4.491 4.340 0.168 0.000 0.275 47 L C -0.170 176.759 176.870 0.098 0.000 1.128 47 L CA 0.266 55.180 54.840 0.124 0.000 0.875 47 L CB 0.630 42.733 42.059 0.072 0.000 1.171 47 L HN 0.342 8.634 8.230 0.104 0.000 0.463 48 G N 5.430 114.327 108.800 0.162 0.000 2.569 48 G HA2 -0.074 3.828 3.960 -0.097 0.000 0.249 48 G HA3 -0.074 4.016 3.960 0.217 0.000 0.249 48 G C -1.153 173.784 174.900 0.062 0.000 1.216 48 G CA -0.897 44.251 45.100 0.080 0.000 0.845 48 G HN 0.392 8.829 8.290 0.246 0.000 0.568 49 A N 1.362 124.171 122.820 -0.018 0.000 2.531 49 A HA 0.063 4.383 4.320 -0.001 0.000 0.236 49 A C -0.946 176.665 177.584 0.045 0.000 1.062 49 A CA -0.758 51.272 52.037 -0.011 0.000 0.760 49 A CB -0.645 18.317 19.000 -0.063 0.000 0.995 49 A HN 0.180 8.270 8.150 -0.098 0.000 0.501 50 P HA -0.029 4.743 4.420 0.289 -0.179 0.274 50 P C -1.223 176.149 177.300 0.121 0.000 1.256 50 P CA -0.651 62.543 63.100 0.157 0.000 0.795 50 P CB 0.904 32.661 31.700 0.096 0.000 1.038 51 H N 0.685 119.799 119.070 0.074 0.000 2.481 51 H HA 0.148 4.720 4.556 0.026 0.000 0.339 51 H C 0.273 175.618 175.328 0.030 0.000 1.131 51 H CA -0.167 55.907 56.048 0.044 0.000 1.301 51 H CB 1.140 30.929 29.762 0.046 0.000 1.476 51 H HN 0.089 8.655 8.280 0.476 0.000 0.529 52 R N 2.925 123.487 120.500 0.103 0.000 2.140 52 R HA -0.019 4.355 4.340 0.058 0.000 0.213 52 R C -0.026 176.318 176.300 0.073 0.000 1.059 52 R CA 0.273 56.412 56.100 0.064 0.000 1.000 52 R CB 0.606 30.922 30.300 0.027 0.000 0.910 52 R HN 0.417 8.723 8.270 0.060 0.000 0.455 53 E N -0.903 119.354 120.200 0.095 0.000 2.345 53 E HA 0.011 4.394 4.350 0.056 0.000 0.259 53 E C 0.132 176.777 176.600 0.075 0.000 1.117 53 E CA -0.048 56.398 56.400 0.077 0.000 0.913 53 E CB 1.134 30.880 29.700 0.077 0.000 1.057 53 E HN -0.334 8.098 8.360 0.121 0.000 0.432 54 V N 0.529 120.474 119.914 0.052 0.000 2.446 54 V HA -0.119 4.026 4.120 0.042 0.000 0.244 54 V C 0.254 176.370 176.094 0.036 0.000 1.039 54 V CA 0.881 63.206 62.300 0.042 0.000 1.045 54 V CB 0.415 32.260 31.823 0.035 0.000 0.681 54 V HN 0.148 8.366 8.190 0.047 0.000 0.459 55 D N 0.601 121.025 120.400 0.041 0.000 2.473 55 D HA 0.103 4.768 4.640 0.042 0.000 0.226 55 D C -1.641 174.686 176.300 0.046 0.000 1.089 55 D CA 0.019 54.046 54.000 0.044 0.000 0.883 55 D CB 0.861 41.691 40.800 0.050 0.000 1.029 55 D HN -0.550 8.003 8.370 0.044 -0.156 0.517 56 E N 3.989 124.197 120.200 0.014 0.000 2.390 56 E HA 0.143 4.527 4.350 0.057 0.000 0.280 56 E C -1.277 175.262 176.600 -0.101 0.000 0.992 56 E CA -0.991 55.417 56.400 0.014 0.000 0.790 56 E CB 3.049 32.811 29.700 0.103 0.000 1.248 56 E HN -0.094 8.254 8.360 -0.019 0.000 0.447 57 G N 1.165 109.953 108.800 -0.021 0.000 2.437 57 G HA2 0.342 4.122 3.960 -0.300 0.000 0.319 57 G HA3 0.342 4.423 3.960 0.202 0.000 0.319 57 G C -1.868 172.880 174.900 -0.254 0.000 1.158 57 G CA -1.951 43.095 45.100 -0.090 0.000 0.899 57 G HN -0.001 8.324 8.290 0.058 0.000 0.502 58 P HA -0.002 4.228 4.420 -0.423 -0.064 0.275 58 P C -1.144 176.028 177.300 -0.214 0.000 1.266 58 P CA -0.698 62.082 63.100 -0.533 0.000 0.793 58 P CB 1.691 32.830 31.700 -0.935 0.000 1.074 59 S N -0.987 114.602 115.700 -0.186 0.000 2.632 59 S HA 0.180 4.594 4.470 -0.094 0.000 0.267 59 S C -0.012 174.463 174.600 -0.208 0.000 1.276 59 S CA -1.718 56.394 58.200 -0.148 0.000 0.998 59 S CB 0.225 63.352 63.200 -0.121 0.000 0.953 59 S HN -0.363 8.051 8.310 -0.202 -0.225 0.547 60 P HA -0.031 4.295 4.420 -0.157 0.000 0.215 60 P C -0.410 176.683 177.300 -0.345 0.000 1.157 60 P CA 3.243 66.213 63.100 -0.216 0.000 0.874 60 P CB -1.768 29.814 31.700 -0.196 0.000 0.790 61 P HA -0.085 3.979 4.420 -0.593 0.000 0.222 61 P C 1.335 178.231 177.300 -0.673 0.000 1.153 61 P CA 2.326 65.057 63.100 -0.615 0.000 0.798 61 P CB -0.331 30.911 31.700 -0.764 0.000 0.796 62 E N -0.968 118.873 120.200 -0.598 0.000 2.152 62 E HA -0.131 4.074 4.350 -0.495 -0.152 0.192 62 E C 0.115 176.247 176.600 -0.779 0.000 0.983 62 E CA 1.606 57.679 56.400 -0.546 0.000 0.818 62 E CB 0.277 29.785 29.700 -0.320 0.000 0.758 62 E HN -0.659 7.278 8.360 -0.490 0.129 0.467 63 Q N -3.124 116.295 119.800 -0.635 0.000 2.417 63 Q HA -0.160 3.980 4.340 -0.334 0.000 0.241 63 Q C -0.567 174.989 176.000 -0.740 0.000 1.008 63 Q CA 1.017 56.542 55.803 -0.462 0.000 0.901 63 Q CB 1.246 29.922 28.738 -0.102 0.000 1.259 63 Q HN -0.733 7.221 8.270 -0.493 0.020 0.489 64 F N -2.459 117.512 119.950 0.036 0.000 2.588 64 F HA 0.509 5.228 4.527 0.020 -0.180 0.310 64 F C -0.592 175.228 175.800 0.033 0.000 1.082 64 F CA -1.812 56.204 58.000 0.025 0.000 0.929 64 F CB 4.353 43.355 39.000 0.004 0.000 1.254 64 F HN 0.623 9.006 8.300 0.137 0.000 0.455 65 T N 4.315 118.988 114.554 0.199 0.000 2.733 65 T HA 0.218 4.628 4.350 0.101 0.000 0.294 65 T C -1.488 173.292 174.700 0.132 0.000 0.956 65 T CA -0.032 62.139 62.100 0.118 0.000 0.987 65 T CB 0.458 69.362 68.868 0.061 0.000 0.920 65 T HN 0.402 8.707 8.240 0.213 0.063 0.470 66 A N 7.982 130.861 122.820 0.099 0.000 2.310 66 A HA 0.682 5.284 4.320 0.124 -0.208 0.299 66 A C -1.567 176.069 177.584 0.086 0.000 1.147 66 A CA -1.963 50.127 52.037 0.087 0.000 0.818 66 A CB 2.211 21.228 19.000 0.027 0.000 1.096 66 A HN 0.678 8.767 8.150 0.077 0.108 0.495 67 V N 1.475 121.461 119.914 0.119 0.000 2.612 67 V HA 0.096 4.262 4.120 0.076 0.000 0.301 67 V C -0.963 175.198 176.094 0.113 0.000 1.059 67 V CA -1.024 61.344 62.300 0.113 0.000 0.886 67 V CB 2.964 34.884 31.823 0.163 0.000 1.007 67 V HN -0.055 8.302 8.190 0.151 -0.076 0.426 68 K N 6.679 127.123 120.400 0.074 0.000 2.355 68 K HA -0.108 4.308 4.320 0.159 0.000 0.270 68 K C -0.981 175.700 176.600 0.136 0.000 1.003 68 K CA 1.577 57.931 56.287 0.112 0.000 0.957 68 K CB 0.529 33.072 32.500 0.073 0.000 0.939 68 K HN 0.454 8.731 8.250 0.045 0.000 0.482 69 L N 2.803 124.130 121.223 0.174 0.000 3.147 69 L HA 0.274 4.670 4.340 0.093 0.000 0.166 69 L C -0.169 176.767 176.870 0.111 0.000 1.146 69 L CA 0.054 54.966 54.840 0.119 0.000 0.858 69 L CB 1.633 43.750 42.059 0.098 0.000 1.500 69 L HN 0.219 8.600 8.230 0.251 0.000 0.547 70 S N -3.946 111.824 115.700 0.117 0.000 2.683 70 S HA 0.049 4.577 4.470 0.095 0.000 0.278 70 S C -2.076 172.546 174.600 0.036 0.000 1.059 70 S CA 0.077 58.324 58.200 0.077 0.000 0.847 70 S CB 1.449 64.675 63.200 0.044 0.000 1.078 70 S HN -0.600 7.792 8.310 0.137 0.000 0.456 71 D N 0.912 121.312 120.400 -0.001 0.000 2.870 71 D HA -0.255 4.354 4.640 -0.053 0.000 0.228 71 D C -0.689 175.525 176.300 -0.143 0.000 1.147 71 D CA 1.246 55.214 54.000 -0.053 0.000 0.757 71 D CB -0.468 40.309 40.800 -0.039 0.000 1.091 71 D HN 0.199 8.578 8.370 0.014 0.000 0.429 72 S N -5.336 110.220 115.700 -0.241 0.000 3.749 72 S HA -0.447 3.197 4.470 -1.377 0.000 0.348 72 S C -1.563 172.721 174.600 -0.527 0.000 1.045 72 S CA 1.194 58.895 58.200 -0.832 0.000 1.051 72 S CB -0.970 61.769 63.200 -0.769 0.000 0.898 72 S HN 0.208 8.436 8.310 -0.106 0.019 0.472 73 R N -2.499 118.026 120.500 0.041 0.000 2.480 73 R HA 0.655 5.272 4.340 0.213 -0.149 0.306 73 R C -1.190 175.369 176.300 0.432 0.000 0.958 73 R CA -2.408 53.827 56.100 0.225 0.000 0.861 73 R CB 1.229 31.590 30.300 0.102 0.000 1.171 73 R HN -0.974 7.363 8.270 0.111 0.000 0.445 74 I N -3.310 117.534 120.570 0.456 0.000 2.603 74 I HA 0.870 5.407 4.170 0.289 -0.193 0.300 74 I C -1.512 174.815 176.117 0.351 0.000 1.017 74 I CA -2.744 58.763 61.300 0.345 0.000 1.098 74 I CB 3.917 42.063 38.000 0.244 0.000 1.279 74 I HN -0.302 8.184 8.210 0.461 0.000 0.437 75 A N 2.376 125.375 122.820 0.297 0.000 2.276 75 A HA 0.496 5.104 4.320 0.480 0.000 0.316 75 A C -1.368 176.450 177.584 0.390 0.000 1.229 75 A CA -1.975 50.291 52.037 0.381 0.000 0.851 75 A CB 2.010 21.188 19.000 0.296 0.000 1.165 75 A HN 0.641 8.863 8.150 0.236 0.070 0.513 76 L N 3.740 125.233 121.223 0.449 0.000 2.289 76 L HA 0.427 5.077 4.340 0.194 -0.193 0.285 76 L C -0.581 176.470 176.870 0.301 0.000 1.049 76 L CA -1.005 53.986 54.840 0.252 0.000 0.804 76 L CB 2.266 44.287 42.059 -0.062 0.000 1.195 76 L HN 0.508 9.139 8.230 0.668 0.000 0.428 77 K N 3.846 124.360 120.400 0.191 0.000 2.394 77 K HA 0.602 4.995 4.320 -0.130 -0.150 0.260 77 K C -0.213 176.507 176.600 0.200 0.000 0.967 77 K CA -1.988 54.300 56.287 0.001 0.000 0.855 77 K CB 2.538 34.912 32.500 -0.211 0.000 1.101 77 K HN 0.311 8.665 8.250 0.212 0.023 0.433 78 S N 7.144 123.016 115.700 0.287 0.000 2.573 78 S HA 0.019 4.788 4.470 0.499 0.000 0.277 78 S C 1.845 176.479 174.600 0.056 0.000 1.346 78 S CA 0.226 58.635 58.200 0.348 0.000 1.034 78 S CB 0.651 64.166 63.200 0.526 0.000 0.879 78 S HN 0.706 9.060 8.310 0.230 0.093 0.528 79 G N 1.681 110.393 108.800 -0.147 0.000 2.450 79 G HA2 -0.265 3.591 3.960 -0.174 0.000 0.220 79 G HA3 -0.265 3.645 3.960 -0.354 -0.163 0.220 79 G C -0.052 174.748 174.900 -0.166 0.000 1.130 79 G CA 1.607 46.573 45.100 -0.224 0.000 0.760 79 G HN 0.394 8.513 8.290 -0.286 0.000 0.557 80 Y N -1.561 118.692 120.300 -0.078 0.000 2.274 80 Y HA -0.244 4.269 4.550 -0.063 0.000 0.290 80 Y C 0.869 176.751 175.900 -0.029 0.000 1.145 80 Y CA 0.733 58.803 58.100 -0.051 0.000 1.203 80 Y CB 0.154 38.592 38.460 -0.037 0.000 0.984 80 Y HN -0.530 7.752 8.280 0.044 0.025 0.533 81 G N -3.907 104.964 108.800 0.119 0.000 2.247 81 G HA2 -0.286 3.666 3.960 -0.015 0.000 0.111 81 G HA3 -0.286 3.707 3.960 0.054 0.000 0.111 81 G C -1.696 173.221 174.900 0.029 0.000 1.045 81 G CA -0.368 44.757 45.100 0.042 0.000 0.715 81 G HN -0.550 7.678 8.290 0.122 0.135 0.485 82 K N -2.911 117.517 120.400 0.046 0.000 2.439 82 K HA 0.525 4.959 4.320 0.050 -0.084 0.260 82 K C -2.155 174.445 176.600 -0.000 0.000 1.032 82 K CA -1.739 54.589 56.287 0.068 0.000 0.882 82 K CB 4.382 36.989 32.500 0.180 0.000 1.420 82 K HN -0.576 7.729 8.250 0.092 0.000 0.455 83 Y N -1.882 118.529 120.300 0.185 0.000 2.342 83 Y HA 0.273 5.118 4.550 0.219 -0.164 0.334 83 Y C 0.506 176.521 175.900 0.192 0.000 1.067 83 Y CA -0.687 57.526 58.100 0.188 0.000 1.128 83 Y CB 2.081 40.621 38.460 0.132 0.000 1.200 83 Y HN 0.390 8.869 8.280 0.332 0.000 0.464 84 L N 3.528 124.982 121.223 0.385 0.000 2.536 84 L HA 0.050 4.588 4.340 0.096 -0.141 0.282 84 L C 0.198 177.253 176.870 0.308 0.000 1.147 84 L CA 0.280 55.284 54.840 0.274 0.000 0.936 84 L CB -1.281 40.901 42.059 0.205 0.000 1.279 84 L HN -0.140 8.351 8.230 0.435 0.000 0.461 85 G N 3.669 112.543 108.800 0.124 0.000 2.478 85 G HA2 0.525 4.516 3.960 -0.161 0.000 0.317 85 G HA3 0.525 4.661 3.960 -0.013 -0.184 0.317 85 G C -1.644 173.232 174.900 -0.040 0.000 1.259 85 G CA -1.665 43.421 45.100 -0.023 0.000 0.933 85 G HN 0.429 8.788 8.290 0.115 0.000 0.478 86 I N 0.938 121.427 120.570 -0.135 0.000 2.556 86 I HA -0.044 4.250 4.170 -0.007 -0.128 0.284 86 I C -1.019 175.065 176.117 -0.054 0.000 1.114 86 I CA 0.417 61.673 61.300 -0.073 0.000 1.418 86 I CB 0.178 38.108 38.000 -0.117 0.000 1.394 86 I HN -0.510 7.522 8.210 -0.297 0.000 0.552 87 N N 6.029 124.721 118.700 -0.013 0.000 2.327 87 N HA 0.016 4.749 4.740 -0.011 0.000 0.257 87 N C 0.609 176.109 175.510 -0.017 0.000 1.281 87 N CA -0.133 52.913 53.050 -0.006 0.000 0.942 87 N CB 0.775 39.273 38.487 0.018 0.000 1.199 87 N HN -0.376 8.008 8.380 0.006 0.000 0.532 88 S N -0.801 114.891 115.700 -0.013 0.000 2.382 88 S HA -0.200 4.254 4.470 -0.028 0.000 0.228 88 S C 0.268 174.861 174.600 -0.011 0.000 1.027 88 S CA 2.244 60.433 58.200 -0.017 0.000 0.991 88 S CB 0.064 63.256 63.200 -0.013 0.000 0.823 88 S HN 0.245 8.550 8.310 -0.007 0.000 0.469 89 D N -0.477 119.922 120.400 -0.000 0.000 2.178 89 D HA -0.083 4.558 4.640 0.002 0.000 0.202 89 D C 0.300 176.604 176.300 0.007 0.000 0.974 89 D CA 1.426 55.429 54.000 0.005 0.000 0.841 89 D CB 0.588 41.396 40.800 0.013 0.000 0.953 89 D HN -0.050 8.322 8.370 0.004 0.000 0.478 90 G N -3.037 105.768 108.800 0.007 0.000 2.155 90 G HA2 -0.283 3.678 3.960 0.002 0.000 0.135 90 G HA3 -0.283 3.684 3.960 0.012 0.000 0.135 90 G C -2.269 172.650 174.900 0.031 0.000 1.023 90 G CA -0.156 44.951 45.100 0.012 0.000 0.688 90 G HN -0.208 7.964 8.290 0.006 0.122 0.499 91 L N 1.017 122.262 121.223 0.036 0.000 2.296 91 L HA 0.407 4.906 4.340 0.059 -0.123 0.286 91 L C -0.835 176.069 176.870 0.057 0.000 1.023 91 L CA -1.403 53.471 54.840 0.056 0.000 0.812 91 L CB 2.044 44.142 42.059 0.065 0.000 1.223 91 L HN -0.559 7.688 8.230 0.029 0.000 0.421 92 V N 8.209 128.155 119.914 0.053 0.000 2.420 92 V HA -0.173 3.957 4.120 0.018 0.000 0.274 92 V C -0.879 175.182 176.094 -0.055 0.000 1.003 92 V CA 1.529 63.818 62.300 -0.018 0.000 1.092 92 V CB -1.354 30.413 31.823 -0.092 0.000 1.002 92 V HN 0.153 8.276 8.190 0.063 0.106 0.473 93 V N 1.603 121.497 119.914 -0.034 0.000 3.074 93 V HA 0.501 4.862 4.120 0.402 0.000 0.314 93 V C -1.670 174.493 176.094 0.116 0.000 1.117 93 V CA -2.789 59.594 62.300 0.139 0.000 1.014 93 V CB 3.547 35.469 31.823 0.165 0.000 1.057 93 V HN -0.310 7.869 8.190 -0.019 0.000 0.438 94 G N -0.239 108.819 108.800 0.430 0.000 2.954 94 G HA2 0.416 4.726 3.960 0.258 0.000 0.290 94 G HA3 0.416 4.732 3.960 0.594 0.000 0.290 94 G C -1.347 173.723 174.900 0.283 0.000 1.574 94 G CA 0.110 45.447 45.100 0.394 0.000 1.088 94 G HN 0.009 8.638 8.290 0.564 0.000 0.557 95 R N 0.301 120.917 120.500 0.194 0.000 2.640 95 R HA 0.366 4.783 4.340 0.127 0.000 0.240 95 R C -2.048 174.327 176.300 0.126 0.000 1.519 95 R CA -0.141 56.040 56.100 0.135 0.000 1.570 95 R CB 0.909 31.267 30.300 0.097 0.000 1.446 95 R HN 0.107 8.487 8.270 0.182 0.000 0.738 96 S N 0.284 116.085 115.700 0.168 0.000 2.560 96 S HA 0.069 4.617 4.470 0.130 0.000 0.283 96 S C -1.986 172.787 174.600 0.289 0.000 1.141 96 S CA -0.198 58.107 58.200 0.175 0.000 0.902 96 S CB 1.880 65.164 63.200 0.140 0.000 1.104 96 S HN -0.328 8.099 8.310 0.196 0.000 0.454 97 D N 3.687 124.235 120.400 0.247 0.000 2.561 97 D HA 0.123 5.022 4.640 0.431 0.000 0.232 97 D C -1.074 175.435 176.300 0.348 0.000 1.198 97 D CA -0.106 54.095 54.000 0.334 0.000 0.826 97 D CB 0.602 41.514 40.800 0.187 0.000 0.992 97 D HN 0.251 8.720 8.370 0.165 0.000 0.490 98 A N -1.704 121.232 122.820 0.194 0.000 2.485 98 A HA 0.362 4.622 4.320 -0.100 0.000 0.292 98 A C -1.466 175.792 177.584 -0.543 0.000 1.147 98 A CA -1.327 50.636 52.037 -0.125 0.000 0.750 98 A CB 2.627 21.595 19.000 -0.053 0.000 1.331 98 A HN -0.623 7.577 8.150 0.249 0.099 0.419 99 I N -0.175 120.085 120.570 -0.516 0.000 2.318 99 I HA 0.002 3.758 4.170 -0.690 0.000 0.285 99 I C -0.464 175.498 176.117 -0.258 0.000 1.127 99 I CA -0.565 60.428 61.300 -0.511 0.000 1.243 99 I CB -0.459 37.297 38.000 -0.407 0.000 1.498 99 I HN 0.169 8.179 8.210 -0.332 0.000 0.535 100 G N 4.322 112.995 108.800 -0.212 0.000 2.557 100 G HA2 0.387 4.269 3.960 -0.130 0.000 0.292 100 G HA3 0.387 4.314 3.960 -0.124 -0.041 0.292 100 G C -1.434 173.364 174.900 -0.170 0.000 1.237 100 G CA -1.873 43.137 45.100 -0.151 0.000 0.978 100 G HN -0.857 7.427 8.290 -0.223 -0.127 0.498 101 P HA -0.246 4.075 4.420 -0.165 0.000 0.215 101 P C 0.441 177.589 177.300 -0.255 0.000 1.157 101 P CA 2.044 65.040 63.100 -0.173 0.000 0.874 101 P CB 0.352 31.972 31.700 -0.134 0.000 0.790 102 R N -6.185 114.171 120.500 -0.240 0.000 2.120 102 R HA -0.286 3.839 4.340 -0.358 0.000 0.234 102 R C 2.609 178.617 176.300 -0.486 0.000 1.123 102 R CA 3.026 58.935 56.100 -0.319 0.000 0.975 102 R CB -0.658 29.524 30.300 -0.196 0.000 0.866 102 R HN 0.032 8.195 8.270 -0.179 0.000 0.446 103 E N -1.292 118.699 120.200 -0.349 0.000 2.152 103 E HA -0.083 4.399 4.350 -0.226 -0.268 0.192 103 E C 0.605 176.889 176.600 -0.527 0.000 0.983 103 E CA 1.599 57.816 56.400 -0.304 0.000 0.818 103 E CB 0.028 29.642 29.700 -0.143 0.000 0.758 103 E HN -0.638 7.436 8.360 -0.254 0.133 0.467 104 Q N -1.216 118.308 119.800 -0.460 0.000 2.361 104 Q HA -0.270 3.986 4.340 -0.141 0.000 0.276 104 Q C -0.553 175.103 176.000 -0.574 0.000 1.022 104 Q CA 1.066 56.667 55.803 -0.337 0.000 0.898 104 Q CB 0.701 29.318 28.738 -0.201 0.000 1.246 104 Q HN -0.511 7.405 8.270 -0.374 0.129 0.410 105 W N -0.207 121.106 121.300 0.021 0.000 2.992 105 W HA 0.175 4.831 4.660 -0.006 0.000 0.342 105 W C -1.382 175.160 176.519 0.037 0.000 1.176 105 W CA -1.499 55.859 57.345 0.021 0.000 1.118 105 W CB 4.254 33.732 29.460 0.030 0.000 1.457 105 W HN -0.422 7.860 8.180 0.170 0.000 0.573 106 E N 0.486 120.873 120.200 0.313 0.000 2.642 106 E HA 0.607 5.191 4.350 0.140 -0.150 0.284 106 E C -2.293 174.392 176.600 0.142 0.000 1.039 106 E CA -3.273 53.220 56.400 0.155 0.000 0.777 106 E CB 3.819 33.547 29.700 0.046 0.000 1.473 106 E HN 0.183 8.789 8.360 0.410 0.000 0.388 107 P HA 0.075 4.628 4.420 0.001 -0.133 0.272 107 P C -1.468 175.791 177.300 -0.069 0.000 1.223 107 P CA -0.414 62.711 63.100 0.043 0.000 0.784 107 P CB 1.046 32.845 31.700 0.164 0.000 0.923 108 V N -1.128 118.618 119.914 -0.278 0.000 3.001 108 V HA 0.181 4.269 4.120 -0.054 0.000 0.314 108 V C -1.297 174.434 176.094 -0.605 0.000 1.099 108 V CA -1.208 60.961 62.300 -0.219 0.000 0.989 108 V CB 3.950 35.787 31.823 0.023 0.000 1.040 108 V HN -0.443 7.523 8.190 -0.373 0.000 0.434 109 F N 0.611 120.606 119.950 0.075 0.000 2.831 109 F HA 0.472 5.258 4.527 0.044 -0.233 0.346 109 F C -0.935 174.893 175.800 0.046 0.000 1.224 109 F CA -0.643 57.391 58.000 0.057 0.000 1.048 109 F CB 2.157 41.198 39.000 0.069 0.000 1.339 109 F HN 0.057 8.437 8.300 0.133 0.000 0.514 110 Q N 4.936 124.840 119.800 0.175 0.000 2.275 110 Q HA 0.212 4.626 4.340 0.124 0.000 0.266 110 Q C -0.410 175.645 176.000 0.092 0.000 1.002 110 Q CA -0.359 55.514 55.803 0.116 0.000 0.761 110 Q CB 2.664 31.449 28.738 0.078 0.000 1.255 110 Q HN -0.005 8.347 8.270 0.136 0.000 0.446 111 D N 5.229 125.679 120.400 0.083 0.000 2.911 111 D HA -0.333 4.340 4.640 0.055 0.000 0.227 111 D C -0.219 176.122 176.300 0.070 0.000 1.164 111 D CA 1.074 55.111 54.000 0.062 0.000 0.782 111 D CB -0.612 40.214 40.800 0.043 0.000 1.094 111 D HN 0.792 9.214 8.370 0.086 0.000 0.425 112 G N -3.492 105.371 108.800 0.106 0.000 2.284 112 G HA2 -0.457 3.581 3.960 0.129 0.000 0.230 112 G HA3 -0.457 3.552 3.960 0.082 0.000 0.230 112 G C -0.378 174.613 174.900 0.151 0.000 1.021 112 G CA -0.202 44.969 45.100 0.119 0.000 0.619 112 G HN -0.056 8.284 8.290 0.130 0.029 0.510 113 K N 0.987 121.446 120.400 0.098 0.000 2.159 113 K HA -0.128 4.207 4.320 0.026 0.000 0.242 113 K C -1.140 175.480 176.600 0.033 0.000 1.043 113 K CA 0.817 57.127 56.287 0.039 0.000 0.856 113 K CB 0.565 33.053 32.500 -0.019 0.000 1.072 113 K HN -0.286 7.842 8.250 0.079 0.170 0.514 114 M N -7.546 111.982 119.600 -0.121 0.000 2.569 114 M HA 0.441 4.849 4.480 -0.410 -0.174 0.287 114 M C -2.379 173.713 176.300 -0.347 0.000 1.130 114 M CA 0.006 55.114 55.300 -0.320 0.000 0.885 114 M CB 4.533 36.913 32.600 -0.366 0.000 1.759 114 M HN -0.171 8.037 8.290 -0.136 0.000 0.515 115 A N -1.024 121.560 122.820 -0.393 0.000 2.540 115 A HA 0.445 4.557 4.320 -0.347 0.000 0.297 115 A C -2.453 175.062 177.584 -0.115 0.000 1.056 115 A CA -0.310 51.484 52.037 -0.405 0.000 0.700 115 A CB 3.224 21.599 19.000 -1.042 0.000 1.280 115 A HN 0.013 7.923 8.150 -0.400 0.000 0.398 116 L N 2.364 123.544 121.223 -0.072 0.000 2.407 116 L HA 0.044 4.394 4.340 0.017 0.000 0.282 116 L C -1.230 175.810 176.870 0.284 0.000 1.110 116 L CA 0.405 55.253 54.840 0.014 0.000 0.863 116 L CB 0.539 42.460 42.059 -0.231 0.000 1.207 116 L HN 0.397 8.535 8.230 -0.154 0.000 0.454 117 L N 7.584 129.017 121.223 0.349 0.000 2.292 117 L HA 0.223 4.830 4.340 0.272 -0.104 0.284 117 L C -1.666 175.392 176.870 0.313 0.000 1.065 117 L CA -1.032 53.961 54.840 0.254 0.000 0.806 117 L CB 2.789 44.850 42.059 0.004 0.000 1.175 117 L HN -0.473 7.918 8.230 0.267 0.000 0.431 118 A N 5.167 128.126 122.820 0.233 0.000 2.280 118 A HA 0.237 4.599 4.320 0.070 0.000 0.268 118 A C 0.331 177.844 177.584 -0.118 0.000 1.111 118 A CA -0.663 51.414 52.037 0.067 0.000 0.814 118 A CB 1.033 20.045 19.000 0.019 0.000 1.093 118 A HN 0.879 9.007 8.150 0.153 0.114 0.498 119 S N -1.962 113.570 115.700 -0.280 0.000 2.555 119 S HA -0.246 4.121 4.470 -0.171 0.000 0.230 119 S C 0.321 174.827 174.600 -0.157 0.000 0.978 119 S CA 2.101 60.170 58.200 -0.219 0.000 0.934 119 S CB 0.023 63.058 63.200 -0.276 0.000 0.766 119 S HN 0.687 8.716 8.310 -0.467 0.000 0.533 120 N N -1.099 117.515 118.700 -0.144 0.000 2.322 120 N HA 0.021 4.697 4.740 -0.106 0.000 0.216 120 N C -0.380 175.064 175.510 -0.109 0.000 1.144 120 N CA -0.976 52.008 53.050 -0.111 0.000 0.830 120 N CB -1.249 37.182 38.487 -0.093 0.000 1.034 120 N HN -0.119 8.100 8.380 -0.154 0.069 0.484 121 S N -2.647 112.976 115.700 -0.127 0.000 3.706 121 S HA -0.384 3.980 4.470 -0.177 0.000 0.363 121 S C -1.284 173.192 174.600 -0.206 0.000 0.999 121 S CA 1.537 59.641 58.200 -0.160 0.000 1.143 121 S CB -2.337 60.786 63.200 -0.128 0.000 0.902 121 S HN -0.485 7.648 8.310 -0.125 0.102 0.476 122 C N -2.381 116.791 119.300 -0.212 0.000 3.090 122 C HA 0.211 4.471 4.460 -0.333 0.000 0.347 122 C C -0.828 174.074 174.990 -0.146 0.000 1.147 122 C CA -1.334 57.554 59.018 -0.217 0.000 1.305 122 C CB 3.216 30.903 27.740 -0.087 0.000 1.692 122 C HN -0.661 7.516 8.230 -0.165 -0.046 0.506 123 F N 2.135 122.097 119.950 0.020 0.000 2.380 123 F HA 0.130 4.825 4.527 0.035 -0.147 0.295 123 F C 0.429 176.248 175.800 0.032 0.000 1.292 123 F CA 0.669 58.681 58.000 0.020 0.000 1.248 123 F CB 1.056 40.049 39.000 -0.010 0.000 1.338 123 F HN 0.153 8.313 8.300 -0.233 0.000 0.524 124 I N -7.864 112.857 120.570 0.251 0.000 2.769 124 I HA 0.568 4.933 4.170 0.121 -0.122 0.298 124 I C -1.815 174.328 176.117 0.043 0.000 1.128 124 I CA -1.417 59.954 61.300 0.119 0.000 1.031 124 I CB 4.073 42.126 38.000 0.088 0.000 1.235 124 I HN -0.081 8.291 8.210 0.269 0.000 0.423 125 R N -0.928 119.590 120.500 0.031 0.000 2.741 125 R HA 0.525 4.852 4.340 -0.021 0.000 0.274 125 R C -2.767 173.545 176.300 0.020 0.000 1.029 125 R CA -1.209 54.894 56.100 0.005 0.000 0.880 125 R CB 3.346 33.648 30.300 0.003 0.000 1.264 125 R HN 0.429 8.727 8.270 0.047 0.000 0.465 126 C N -0.162 119.148 119.300 0.016 0.000 2.667 126 C HA 0.502 5.152 4.460 0.045 -0.163 0.323 126 C C -1.199 173.805 174.990 0.024 0.000 1.214 126 C CA -2.800 56.238 59.018 0.033 0.000 1.721 126 C CB 2.198 29.966 27.740 0.046 0.000 2.275 126 C HN 0.359 8.590 8.230 0.000 0.000 0.491 127 N N 3.522 122.240 118.700 0.030 0.000 2.530 127 N HA 0.164 4.913 4.740 0.016 0.000 0.283 127 N C -0.344 175.177 175.510 0.019 0.000 1.238 127 N CA -0.861 52.202 53.050 0.022 0.000 0.971 127 N CB 1.412 39.913 38.487 0.024 0.000 1.195 127 N HN 0.081 8.485 8.380 0.040 0.000 0.583 128 E N -0.614 119.594 120.200 0.014 0.000 2.150 128 E HA -0.347 4.008 4.350 0.009 0.000 0.193 128 E C 1.494 178.102 176.600 0.013 0.000 0.985 128 E CA 2.815 59.222 56.400 0.010 0.000 0.814 128 E CB -0.085 29.619 29.700 0.006 0.000 0.752 128 E HN 0.495 8.862 8.360 0.012 0.000 0.466 129 A N -0.867 121.963 122.820 0.016 0.000 1.969 129 A HA -0.049 4.278 4.320 0.012 0.000 0.218 129 A C -0.037 177.561 177.584 0.023 0.000 1.169 129 A CA 0.811 52.858 52.037 0.017 0.000 0.635 129 A CB 0.010 19.021 19.000 0.018 0.000 0.810 129 A HN -0.039 8.103 8.150 0.017 0.018 0.445 130 G N -5.249 103.571 108.800 0.033 0.000 2.186 130 G HA2 -0.117 3.874 3.960 0.052 0.000 0.130 130 G HA3 -0.117 3.868 3.960 0.041 0.000 0.130 130 G C -2.102 172.838 174.900 0.066 0.000 1.031 130 G CA -0.485 44.643 45.100 0.048 0.000 0.697 130 G HN -0.306 7.881 8.290 0.032 0.122 0.494 131 D N -0.297 120.139 120.400 0.060 0.000 2.454 131 D HA 0.191 4.883 4.640 0.085 0.000 0.225 131 D C -0.759 175.586 176.300 0.076 0.000 1.081 131 D CA -0.511 53.532 54.000 0.070 0.000 0.864 131 D CB 0.395 41.226 40.800 0.053 0.000 1.040 131 D HN -0.429 7.970 8.370 0.048 0.000 0.517 132 I N 5.352 125.985 120.570 0.105 0.000 2.363 132 I HA 0.047 4.442 4.170 0.073 -0.182 0.292 132 I C -0.942 175.222 176.117 0.078 0.000 1.075 132 I CA 0.109 61.466 61.300 0.095 0.000 1.333 132 I CB -0.532 37.546 38.000 0.130 0.000 1.415 132 I HN -0.468 7.823 8.210 0.134 0.000 0.502 133 E N 7.244 127.480 120.200 0.061 0.000 2.433 133 E HA 0.795 5.283 4.350 0.061 -0.101 0.273 133 E C -1.923 174.713 176.600 0.061 0.000 0.950 133 E CA -2.789 53.645 56.400 0.058 0.000 0.796 133 E CB 3.493 33.222 29.700 0.048 0.000 1.330 133 E HN 0.383 8.776 8.360 0.055 0.000 0.455 134 A N -0.454 122.403 122.820 0.061 0.000 2.320 134 A HA 0.256 4.753 4.320 0.097 -0.118 0.287 134 A C -0.456 177.164 177.584 0.059 0.000 1.181 134 A CA -0.667 51.413 52.037 0.072 0.000 0.831 134 A CB 0.612 19.647 19.000 0.059 0.000 1.102 134 A HN 0.610 8.678 8.150 0.052 0.113 0.513 135 K N 3.278 123.726 120.400 0.081 0.000 2.148 135 K HA 0.154 4.505 4.320 0.051 0.000 0.239 135 K C -0.114 176.522 176.600 0.060 0.000 1.018 135 K CA -0.868 55.462 56.287 0.072 0.000 0.923 135 K CB 1.734 34.289 32.500 0.092 0.000 1.117 135 K HN -0.183 8.036 8.250 0.113 0.098 0.477 136 N N -1.740 116.989 118.700 0.048 0.000 2.260 136 N HA -0.181 4.556 4.740 -0.004 0.000 0.230 136 N C 2.187 177.710 175.510 0.021 0.000 1.323 136 N CA 0.907 53.970 53.050 0.022 0.000 0.897 136 N CB 0.510 39.011 38.487 0.023 0.000 1.146 136 N HN 0.170 8.580 8.380 0.050 0.000 0.460 137 K N -0.429 119.949 120.400 -0.036 0.000 2.211 137 K HA -0.248 3.904 4.320 -0.279 0.000 0.204 137 K C -0.413 176.223 176.600 0.061 0.000 1.047 137 K CA 2.411 58.635 56.287 -0.104 0.000 0.935 137 K CB -0.199 32.237 32.500 -0.106 0.000 0.728 137 K HN 0.480 8.708 8.250 -0.037 0.000 0.452 138 T N -3.242 111.371 114.554 0.098 0.000 2.871 138 T HA -0.101 4.324 4.350 0.125 0.000 0.296 138 T C -0.787 174.050 174.700 0.228 0.000 0.998 138 T CA -0.379 61.801 62.100 0.135 0.000 1.162 138 T CB 0.691 69.604 68.868 0.075 0.000 0.947 138 T HN -0.701 7.544 8.240 0.056 0.029 0.536 139 A N 5.683 128.636 122.820 0.221 0.000 2.366 139 A HA 0.173 4.534 4.320 0.068 0.000 0.322 139 A C 0.102 177.674 177.584 -0.019 0.000 1.397 139 A CA -0.874 51.206 52.037 0.070 0.000 0.984 139 A CB 0.344 19.311 19.000 -0.055 0.000 1.149 139 A HN 0.072 8.338 8.150 0.192 0.000 0.540 140 G N 2.379 111.162 108.800 -0.028 0.000 2.621 140 G HA2 0.076 4.027 3.960 -0.014 0.000 0.271 140 G HA3 0.076 4.023 3.960 -0.022 0.000 0.271 140 G C 0.032 174.893 174.900 -0.065 0.000 1.236 140 G CA -1.185 43.896 45.100 -0.032 0.000 0.958 140 G HN -0.039 8.243 8.290 -0.013 0.000 0.512 141 E N -1.026 119.146 120.200 -0.047 0.000 2.072 141 E HA -0.289 4.026 4.350 -0.059 0.000 0.191 141 E C 2.371 178.931 176.600 -0.067 0.000 0.985 141 E CA 3.060 59.428 56.400 -0.053 0.000 0.801 141 E CB -0.007 29.672 29.700 -0.035 0.000 0.750 141 E HN 0.328 8.669 8.360 -0.032 0.000 0.452 142 E N -1.664 118.501 120.200 -0.059 0.000 2.208 142 E HA -0.209 4.102 4.350 -0.065 0.000 0.193 142 E C 1.017 177.563 176.600 -0.090 0.000 0.988 142 E CA 1.999 58.360 56.400 -0.064 0.000 0.828 142 E CB -0.271 29.402 29.700 -0.045 0.000 0.763 142 E HN 0.039 8.370 8.360 -0.047 0.000 0.478 143 E N -3.594 116.543 120.200 -0.106 0.000 2.160 143 E HA -0.257 4.023 4.350 -0.117 0.000 0.195 143 E C 0.225 176.691 176.600 -0.222 0.000 0.991 143 E CA 1.010 57.317 56.400 -0.155 0.000 0.810 143 E CB -0.077 29.512 29.700 -0.186 0.000 0.742 143 E HN -0.120 8.069 8.360 -0.089 0.118 0.466 144 M N -1.961 117.517 119.600 -0.203 0.000 2.327 144 M HA -0.219 4.259 4.480 -0.270 -0.160 0.353 144 M C 0.486 176.687 176.300 -0.164 0.000 1.539 144 M CA 0.058 55.237 55.300 -0.201 0.000 1.039 144 M CB -0.720 31.794 32.600 -0.142 0.000 1.967 144 M HN -0.864 7.300 8.290 -0.166 0.028 0.459 145 I N -2.479 117.985 120.570 -0.176 0.000 2.947 145 I HA 0.600 4.786 4.170 -0.143 -0.102 0.314 145 I C -0.588 175.463 176.117 -0.109 0.000 1.028 145 I CA -2.674 58.536 61.300 -0.149 0.000 1.077 145 I CB 2.777 40.678 38.000 -0.164 0.000 1.274 145 I HN -0.190 7.893 8.210 -0.213 0.000 0.485 146 K N 1.028 121.368 120.400 -0.100 0.000 2.464 146 K HA 0.264 4.573 4.320 -0.018 0.000 0.252 146 K C -0.783 175.798 176.600 -0.032 0.000 1.000 146 K CA -1.044 55.212 56.287 -0.052 0.000 0.951 146 K CB 0.625 33.089 32.500 -0.061 0.000 1.183 146 K HN -0.119 8.053 8.250 -0.130 0.000 0.445 147 I N 5.869 126.444 120.570 0.007 0.000 2.471 147 I HA -0.072 4.216 4.170 -0.004 -0.120 0.286 147 I C -0.542 175.587 176.117 0.020 0.000 1.079 147 I CA 0.661 61.971 61.300 0.018 0.000 1.398 147 I CB 0.131 38.165 38.000 0.056 0.000 1.403 147 I HN -0.385 7.844 8.210 0.032 0.000 0.530 148 R N 6.973 127.484 120.500 0.019 0.000 2.599 148 R HA 0.474 4.905 4.340 -0.049 -0.120 0.295 148 R C -1.518 174.778 176.300 -0.007 0.000 0.963 148 R CA -1.157 54.954 56.100 0.018 0.000 0.883 148 R CB 3.986 34.358 30.300 0.121 0.000 1.171 148 R HN 0.935 9.226 8.270 0.034 0.000 0.450 149 S N 1.186 116.622 115.700 -0.439 0.000 2.578 149 S HA 0.566 4.875 4.470 -0.268 0.000 0.301 149 S C -1.220 172.881 174.600 -0.832 0.000 1.091 149 S CA -1.633 56.151 58.200 -0.694 0.000 1.032 149 S CB 2.630 65.081 63.200 -1.248 0.000 1.064 149 S HN 1.020 8.809 8.310 -0.665 0.123 0.508 150 C N 2.673 121.585 119.300 -0.646 0.000 2.994 150 C HA 0.654 4.891 4.460 -0.530 -0.095 0.250 150 C C -0.692 174.130 174.990 -0.280 0.000 1.814 150 C CA -3.233 55.371 59.018 -0.690 0.000 1.730 150 C CB 0.217 27.024 27.740 -1.555 0.000 3.258 150 C HN -0.030 7.913 8.230 -0.477 0.000 0.472 151 A N 1.412 124.216 122.820 -0.027 0.000 2.250 151 A HA 0.008 4.314 4.320 -0.023 0.000 0.283 151 A C -0.012 177.675 177.584 0.171 0.000 1.206 151 A CA -0.583 51.505 52.037 0.084 0.000 0.840 151 A CB 0.722 19.807 19.000 0.141 0.000 1.220 151 A HN -0.626 7.481 8.150 -0.072 0.000 0.505 152 E N 0.504 120.759 120.200 0.090 0.000 2.328 152 E HA -0.104 4.257 4.350 0.019 0.000 0.265 152 E C -0.143 176.466 176.600 0.015 0.000 1.057 152 E CA 0.823 57.246 56.400 0.038 0.000 0.916 152 E CB -0.251 29.453 29.700 0.007 0.000 0.993 152 E HN 0.112 8.512 8.360 0.067 0.000 0.446 153 R N 4.881 125.347 120.500 -0.056 0.000 2.571 153 R HA 0.058 4.214 4.340 -0.306 0.000 0.259 153 R C 0.215 176.420 176.300 -0.158 0.000 1.226 153 R CA -0.531 55.445 56.100 -0.207 0.000 1.157 153 R CB 0.709 30.838 30.300 -0.285 0.000 1.220 153 R HN 0.208 8.457 8.270 -0.035 0.000 0.605 154 E N 0.092 120.175 120.200 -0.194 0.000 2.736 154 E HA 0.159 4.449 4.350 -0.101 0.000 0.208 154 E C -0.961 175.570 176.600 -0.115 0.000 0.996 154 E CA 0.199 56.520 56.400 -0.133 0.000 1.104 154 E CB 1.053 30.673 29.700 -0.133 0.000 1.111 154 E HN 0.438 8.635 8.360 -0.271 0.000 0.455 155 T N 0.000 114.486 114.554 -0.114 0.000 3.816 155 T HA 0.000 4.303 4.350 -0.078 0.000 0.228 155 T CA 0.000 62.047 62.100 -0.088 0.000 1.349 155 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 155 T HN 0.000 8.090 8.240 -0.126 0.074 0.658