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 2dk9_1_A DATA FIRST_RESID -8 DATA SEQUENCE MGHHHHHHMG SAGTQEELLR WCQEQTAGYP GVHVSDLSSS WADGLALCAL DATA SEQUENCE VYRLQPGLLE PSELQGLGAL EATAWALKVA ENELGITPVV SAQAVVAGSD DATA SEQUENCE PLGLIAYLSH FHSAFKSM 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 -8 M HA 0.000 4.455 4.480 -0.042 0.000 0.227 -8 M C 0.000 176.264 176.300 -0.060 0.000 1.140 -8 M CA 0.000 55.272 55.300 -0.048 0.000 0.988 -8 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 -7 G N 1.080 109.838 108.800 -0.070 0.000 3.355 -7 G HA2 -0.086 3.812 3.960 -0.104 0.000 0.686 -7 G HA3 -0.086 3.820 3.960 -0.091 0.000 0.686 -7 G C -1.837 173.030 174.900 -0.055 0.000 1.097 -7 G CA -0.359 44.691 45.100 -0.083 0.000 0.881 -7 G HN 0.331 8.578 8.290 -0.073 0.000 0.550 -6 H N 1.365 120.299 119.070 -0.226 0.000 2.306 -6 H HA 0.030 4.410 4.556 -0.293 0.000 0.307 -6 H C -0.125 174.979 175.328 -0.374 0.000 1.061 -6 H CA 1.022 56.903 56.048 -0.277 0.000 1.359 -6 H CB 0.899 30.519 29.762 -0.237 0.000 1.407 -6 H HN 0.313 8.562 8.280 -0.050 0.000 0.517 -5 H N -4.797 114.308 119.070 0.058 0.000 1.690 -5 H HA 0.081 4.656 4.556 0.032 0.000 0.146 -5 H C -0.341 175.056 175.328 0.114 0.000 1.057 -5 H CA 0.277 56.367 56.048 0.071 0.000 1.041 -5 H CB 1.307 31.128 29.762 0.098 0.000 0.775 -5 H HN -0.208 8.141 8.280 0.115 0.000 0.305 -4 H N -1.875 117.328 119.070 0.221 0.000 1.828 -4 H HA 0.168 4.788 4.556 0.108 0.000 0.120 -4 H C -1.225 174.181 175.328 0.130 0.000 1.214 -4 H CA 0.972 57.129 56.048 0.181 0.000 0.860 -4 H CB 1.319 31.230 29.762 0.247 0.000 0.458 -4 H HN -0.006 8.478 8.280 0.339 0.000 0.226 -3 H N -2.243 117.034 119.070 0.344 0.000 2.768 -3 H HA 0.424 5.207 4.556 0.377 0.000 0.371 -3 H C -0.189 175.369 175.328 0.383 0.000 1.151 -3 H CA 0.174 56.416 56.048 0.324 0.000 1.165 -3 H CB 2.346 32.228 29.762 0.200 0.000 1.722 -3 H HN -0.187 8.404 8.280 0.518 0.000 0.543 -2 H N -0.495 118.714 119.070 0.231 0.000 2.192 -2 H HA 0.150 4.834 4.556 0.213 0.000 0.176 -2 H C -0.268 175.208 175.328 0.248 0.000 0.901 -2 H CA 0.443 56.618 56.048 0.212 0.000 0.923 -2 H CB 0.777 30.635 29.762 0.160 0.000 1.057 -2 H HN 0.520 9.040 8.280 0.400 0.000 0.394 -1 H N -0.235 118.494 119.070 -0.569 0.000 1.955 -1 H HA 0.130 4.593 4.556 -0.155 0.000 0.196 -1 H C -0.882 174.319 175.328 -0.210 0.000 0.891 -1 H CA 0.085 55.917 56.048 -0.360 0.000 1.001 -1 H CB 2.131 31.631 29.762 -0.437 0.000 1.195 -1 H HN -0.113 7.559 8.280 -1.014 0.000 0.384 0 M N 0.546 120.049 119.600 -0.161 0.000 2.530 0 M HA 0.153 4.639 4.480 0.010 0.000 0.307 0 M C -1.108 175.191 176.300 -0.002 0.000 1.161 0 M CA -0.455 54.827 55.300 -0.029 0.000 0.903 0 M CB 2.824 35.421 32.600 -0.006 0.000 1.711 0 M HN -0.286 7.760 8.290 -0.406 0.000 0.451 1 G N -0.577 108.271 108.800 0.079 0.000 4.286 1 G HA2 0.001 3.942 3.960 -0.032 0.000 0.204 1 G HA3 0.001 3.868 3.960 -0.155 0.000 0.204 1 G C -0.093 174.919 174.900 0.186 0.000 1.218 1 G CA 1.130 46.256 45.100 0.043 0.000 1.010 1 G HN 0.171 8.527 8.290 0.110 0.000 0.384 2 S N 2.644 118.523 115.700 0.298 0.000 2.336 2 S HA -0.179 4.399 4.470 0.179 0.000 0.216 2 S C 1.799 176.460 174.600 0.102 0.000 1.032 2 S CA 2.399 60.708 58.200 0.181 0.000 0.973 2 S CB -0.006 63.266 63.200 0.121 0.000 0.888 2 S HN -0.081 8.456 8.310 0.378 0.000 0.455 3 A N 0.734 123.604 122.820 0.083 0.000 2.015 3 A HA -0.170 4.185 4.320 0.058 0.000 0.219 3 A C 1.864 179.483 177.584 0.058 0.000 1.163 3 A CA 2.590 54.663 52.037 0.060 0.000 0.646 3 A CB -0.658 18.368 19.000 0.043 0.000 0.806 3 A HN 0.378 8.582 8.150 0.091 0.000 0.448 4 G N -3.469 105.367 108.800 0.060 0.000 2.450 4 G HA2 -0.374 3.613 3.960 0.045 0.000 0.220 4 G HA3 -0.374 3.613 3.960 0.045 0.000 0.220 4 G C 0.953 175.883 174.900 0.051 0.000 1.130 4 G CA 1.928 47.058 45.100 0.050 0.000 0.760 4 G HN 0.481 8.788 8.290 0.070 0.024 0.557 5 T N 0.629 115.217 114.554 0.056 0.000 2.976 5 T HA -0.229 4.147 4.350 0.044 0.000 0.257 5 T C 1.790 176.524 174.700 0.057 0.000 1.051 5 T CA 2.280 64.411 62.100 0.051 0.000 1.141 5 T CB 0.090 68.988 68.868 0.050 0.000 0.881 5 T HN -0.787 7.366 8.240 0.065 0.125 0.461 6 Q N 1.952 121.790 119.800 0.064 0.000 2.170 6 Q HA -0.339 4.049 4.340 0.079 0.000 0.203 6 Q C 2.271 178.321 176.000 0.083 0.000 0.976 6 Q CA 3.778 59.626 55.803 0.075 0.000 0.858 6 Q CB -0.275 28.507 28.738 0.072 0.000 0.907 6 Q HN -0.492 7.745 8.270 0.064 0.072 0.433 7 E N -1.272 118.971 120.200 0.071 0.000 2.051 7 E HA -0.386 4.009 4.350 0.074 0.000 0.192 7 E C 2.254 178.902 176.600 0.081 0.000 0.991 7 E CA 3.618 60.061 56.400 0.071 0.000 0.799 7 E CB -0.079 29.656 29.700 0.058 0.000 0.748 7 E HN -0.049 8.330 8.360 0.064 0.020 0.449 8 E N -0.937 119.307 120.200 0.073 0.000 2.152 8 E HA -0.214 4.188 4.350 0.087 0.000 0.192 8 E C 2.434 179.091 176.600 0.096 0.000 0.983 8 E CA 2.443 58.890 56.400 0.078 0.000 0.818 8 E CB -0.637 29.096 29.700 0.054 0.000 0.758 8 E HN -0.531 7.867 8.360 0.064 0.000 0.467 9 L N -0.174 121.104 121.223 0.092 0.000 2.044 9 L HA -0.255 4.130 4.340 0.075 0.000 0.205 9 L C 2.294 179.294 176.870 0.216 0.000 1.075 9 L CA 2.936 57.849 54.840 0.122 0.000 0.747 9 L CB 0.011 42.132 42.059 0.103 0.000 0.903 9 L HN -0.487 7.687 8.230 0.081 0.105 0.435 10 L N -2.315 119.016 121.223 0.179 0.000 2.083 10 L HA -0.417 4.061 4.340 0.229 0.000 0.209 10 L C 2.033 178.993 176.870 0.150 0.000 1.083 10 L CA 3.589 58.537 54.840 0.181 0.000 0.752 10 L CB -0.452 41.692 42.059 0.141 0.000 0.899 10 L HN 0.533 8.735 8.230 0.143 0.114 0.433 11 R N -1.872 118.710 120.500 0.137 0.000 2.075 11 R HA -0.285 4.096 4.340 0.067 0.000 0.232 11 R C 2.295 178.669 176.300 0.123 0.000 1.126 11 R CA 2.670 58.834 56.100 0.106 0.000 0.963 11 R CB -0.558 29.801 30.300 0.098 0.000 0.858 11 R HN -0.206 8.130 8.270 0.135 0.015 0.435 12 W N 1.107 122.398 121.300 -0.015 0.000 2.388 12 W HA -0.177 4.469 4.660 -0.024 0.000 0.294 12 W C 2.028 178.551 176.519 0.007 0.000 1.212 12 W CA 3.505 60.827 57.345 -0.039 0.000 1.271 12 W CB -0.246 29.112 29.460 -0.170 0.000 1.126 12 W HN -0.473 7.893 8.180 0.309 0.000 0.535 13 C N 0.855 120.329 119.300 0.289 0.000 2.453 13 C HA -0.625 3.925 4.460 0.151 0.000 0.277 13 C C 1.942 176.885 174.990 -0.079 0.000 1.262 13 C CA 4.207 63.321 59.018 0.159 0.000 1.718 13 C CB -0.083 27.838 27.740 0.303 0.000 2.031 13 C HN 0.145 8.601 8.230 0.377 0.000 0.480 14 Q N -0.567 119.204 119.800 -0.049 0.000 2.124 14 Q HA -0.374 3.897 4.340 -0.114 0.000 0.202 14 Q C 1.271 177.183 176.000 -0.146 0.000 0.977 14 Q CA 2.551 58.296 55.803 -0.098 0.000 0.850 14 Q CB -0.799 27.901 28.738 -0.064 0.000 0.901 14 Q HN -0.252 8.033 8.270 0.024 0.000 0.429 15 E N -1.295 118.793 120.200 -0.186 0.000 2.047 15 E HA -0.200 4.055 4.350 -0.158 0.000 0.191 15 E C 2.965 179.389 176.600 -0.294 0.000 0.987 15 E CA 2.193 58.459 56.400 -0.224 0.000 0.799 15 E CB 0.182 29.737 29.700 -0.241 0.000 0.752 15 E HN -0.744 7.503 8.360 -0.165 0.013 0.449 16 Q N -2.301 117.216 119.800 -0.470 0.000 2.167 16 Q HA -0.166 3.928 4.340 -0.411 0.000 0.202 16 Q C 1.781 177.659 176.000 -0.204 0.000 0.970 16 Q CA 2.674 58.203 55.803 -0.457 0.000 0.855 16 Q CB 0.414 28.694 28.738 -0.764 0.000 0.911 16 Q HN -0.362 7.553 8.270 -0.592 0.000 0.438 17 T N -0.816 113.647 114.554 -0.153 0.000 3.169 17 T HA -0.075 4.345 4.350 0.117 0.000 0.250 17 T C -1.247 173.503 174.700 0.083 0.000 1.111 17 T CA 1.165 63.257 62.100 -0.013 0.000 1.010 17 T CB 0.113 68.895 68.868 -0.143 0.000 0.984 17 T HN -0.416 7.601 8.240 -0.210 0.097 0.537 18 A N 0.801 123.604 122.820 -0.029 0.000 2.362 18 A HA 0.103 4.407 4.320 -0.028 0.000 0.276 18 A C -0.588 176.954 177.584 -0.070 0.000 1.153 18 A CA 0.690 52.699 52.037 -0.046 0.000 0.813 18 A CB -0.004 18.939 19.000 -0.095 0.000 1.081 18 A HN -0.801 7.081 8.150 -0.098 0.210 0.507 19 G N 2.057 110.814 108.800 -0.071 0.000 3.211 19 G HA2 -0.117 3.755 3.960 -0.148 0.000 0.202 19 G HA3 -0.117 3.658 3.960 -0.310 0.000 0.202 19 G C -0.289 174.479 174.900 -0.219 0.000 1.035 19 G CA -0.073 44.910 45.100 -0.196 0.000 0.846 19 G HN 0.354 8.636 8.290 -0.013 0.000 0.464 20 Y N 2.571 122.841 120.300 -0.050 0.000 2.436 20 Y HA 0.169 4.701 4.550 -0.030 0.000 0.336 20 Y C -1.040 174.833 175.900 -0.044 0.000 1.049 20 Y CA -3.112 54.961 58.100 -0.044 0.000 1.294 20 Y CB -0.231 38.194 38.460 -0.059 0.000 1.179 20 Y HN -0.429 7.970 8.280 0.198 0.000 0.520 21 P HA -0.008 4.431 4.420 0.030 0.000 0.232 21 P C -0.888 176.442 177.300 0.050 0.000 1.738 21 P CA 0.195 63.320 63.100 0.041 0.000 0.948 21 P CB -1.773 29.935 31.700 0.014 0.000 1.943 22 G N -0.228 108.613 108.800 0.068 0.000 3.829 22 G HA2 -0.058 3.935 3.960 0.056 0.000 0.226 22 G HA3 -0.058 3.919 3.960 0.029 0.000 0.226 22 G C -1.723 173.199 174.900 0.036 0.000 1.243 22 G CA 0.424 45.553 45.100 0.049 0.000 1.211 22 G HN 0.199 8.455 8.290 0.088 0.087 0.641 23 V N 0.503 120.446 119.914 0.049 0.000 2.569 23 V HA 0.318 4.422 4.120 -0.027 0.000 0.301 23 V C -1.625 174.472 176.094 0.004 0.000 1.044 23 V CA -0.703 61.590 62.300 -0.012 0.000 0.874 23 V CB 1.751 33.503 31.823 -0.118 0.000 1.002 23 V HN -0.699 7.534 8.190 0.071 0.000 0.424 24 H N 7.684 126.704 119.070 -0.083 0.000 2.476 24 H HA 0.311 4.836 4.556 -0.051 0.000 0.328 24 H C -1.135 174.133 175.328 -0.099 0.000 1.073 24 H CA -0.122 55.886 56.048 -0.068 0.000 1.229 24 H CB 1.810 31.545 29.762 -0.045 0.000 1.432 24 H HN 0.270 8.604 8.280 0.089 0.000 0.477 25 V N 6.685 126.537 119.914 -0.104 0.000 2.289 25 V HA 0.122 4.173 4.120 -0.115 0.000 0.272 25 V C -1.514 174.566 176.094 -0.022 0.000 1.026 25 V CA -0.088 62.151 62.300 -0.101 0.000 0.807 25 V CB 0.488 32.213 31.823 -0.163 0.000 1.044 25 V HN 0.390 8.449 8.190 -0.219 0.000 0.443 26 S N 4.139 119.869 115.700 0.049 0.000 3.101 26 S HA 0.256 4.770 4.470 0.075 0.000 0.252 26 S C -1.492 173.173 174.600 0.109 0.000 0.920 26 S CA -0.078 58.172 58.200 0.085 0.000 1.158 26 S CB 2.015 65.279 63.200 0.107 0.000 1.125 26 S HN -0.032 8.311 8.310 0.055 0.000 0.608 27 D N 0.099 120.577 120.400 0.130 0.000 2.819 27 D HA 0.224 4.951 4.640 0.144 0.000 0.232 27 D C -1.457 175.021 176.300 0.297 0.000 1.160 27 D CA -0.226 53.875 54.000 0.167 0.000 0.858 27 D CB 2.974 43.855 40.800 0.135 0.000 1.610 27 D HN -0.550 7.885 8.370 0.108 0.000 0.481 28 L N 1.626 123.009 121.223 0.266 0.000 2.928 28 L HA 0.055 4.708 4.340 0.522 0.000 0.236 28 L C -0.920 176.075 176.870 0.208 0.000 1.290 28 L CA -0.061 54.956 54.840 0.295 0.000 1.099 28 L CB -0.396 41.756 42.059 0.155 0.000 1.437 28 L HN 0.255 8.596 8.230 0.185 0.000 0.493 29 S N -2.680 113.217 115.700 0.328 0.000 5.776 29 S HA 0.177 4.743 4.470 0.160 0.000 0.126 29 S C 0.919 175.691 174.600 0.287 0.000 1.108 29 S CA 0.391 58.730 58.200 0.230 0.000 1.418 29 S CB 0.856 64.126 63.200 0.117 0.000 2.040 29 S HN -0.423 8.030 8.310 0.405 0.100 0.591 30 S N 2.669 118.483 115.700 0.191 0.000 2.383 30 S HA -0.257 4.285 4.470 0.120 0.000 0.229 30 S C 1.854 176.533 174.600 0.132 0.000 1.030 30 S CA 2.837 61.118 58.200 0.135 0.000 1.002 30 S CB -0.439 62.810 63.200 0.083 0.000 0.829 30 S HN 0.212 8.617 8.310 0.158 0.000 0.467 31 S N 2.620 118.403 115.700 0.137 0.000 2.420 31 S HA -0.208 4.226 4.470 -0.059 0.000 0.237 31 S C 0.410 174.910 174.600 -0.168 0.000 1.023 31 S CA 3.383 61.551 58.200 -0.052 0.000 0.991 31 S CB -0.117 62.992 63.200 -0.150 0.000 0.792 31 S HN 0.216 8.631 8.310 0.194 0.011 0.488 32 W N -2.613 118.711 121.300 0.040 0.000 3.239 32 W HA 0.154 4.838 4.660 0.041 0.000 0.348 32 W C 0.676 177.217 176.519 0.036 0.000 1.183 32 W CA -0.597 56.775 57.345 0.046 0.000 1.819 32 W CB -0.953 28.549 29.460 0.071 0.000 1.091 32 W HN -0.360 7.975 8.180 0.521 0.158 0.629 33 A N 1.794 124.734 122.820 0.199 0.000 1.849 33 A HA -0.322 4.080 4.320 0.136 0.000 0.217 33 A C 0.372 178.010 177.584 0.090 0.000 1.202 33 A CA 2.744 54.856 52.037 0.125 0.000 0.629 33 A CB -0.241 18.807 19.000 0.081 0.000 0.834 33 A HN -0.281 7.759 8.150 0.177 0.216 0.447 34 D N -5.742 114.687 120.400 0.049 0.000 2.349 34 D HA -0.123 4.534 4.640 0.028 0.000 0.224 34 D C 0.289 176.603 176.300 0.024 0.000 1.029 34 D CA -0.932 53.080 54.000 0.021 0.000 0.879 34 D CB -0.499 40.291 40.800 -0.016 0.000 0.906 34 D HN -0.117 8.273 8.370 0.033 0.000 0.528 35 G N -1.067 107.772 108.800 0.065 0.000 2.198 35 G HA2 -0.386 3.682 3.960 0.179 0.000 0.257 35 G HA3 -0.386 3.636 3.960 0.104 0.000 0.257 35 G C 0.621 175.502 174.900 -0.031 0.000 1.042 35 G CA 0.790 45.941 45.100 0.086 0.000 0.791 35 G HN -0.842 7.284 8.290 0.098 0.223 0.502 36 L N 0.089 121.236 121.223 -0.127 0.000 2.044 36 L HA -0.232 3.970 4.340 -0.230 0.000 0.205 36 L C 1.593 178.246 176.870 -0.362 0.000 1.075 36 L CA 2.953 57.648 54.840 -0.241 0.000 0.747 36 L CB -1.172 40.746 42.059 -0.234 0.000 0.903 36 L HN -0.316 8.012 8.230 -0.102 -0.159 0.435 37 A N -0.607 121.900 122.820 -0.522 0.000 1.877 37 A HA -0.296 3.646 4.320 -0.630 0.000 0.216 37 A C 2.195 179.466 177.584 -0.522 0.000 1.186 37 A CA 3.291 54.843 52.037 -0.809 0.000 0.620 37 A CB -0.955 16.908 19.000 -1.895 0.000 0.822 37 A HN -0.687 7.154 8.150 -0.514 0.000 0.443 38 L N -3.300 117.796 121.223 -0.212 0.000 2.027 38 L HA -0.344 4.107 4.340 0.184 0.000 0.206 38 L C 1.737 178.609 176.870 0.004 0.000 1.074 38 L CA 3.277 58.193 54.840 0.127 0.000 0.745 38 L CB -0.029 42.281 42.059 0.418 0.000 0.898 38 L HN -0.377 7.755 8.230 -0.164 0.000 0.433 39 C N -1.316 117.971 119.300 -0.021 0.000 2.429 39 C HA -0.478 4.033 4.460 0.086 0.000 0.277 39 C C 1.804 176.751 174.990 -0.073 0.000 1.262 39 C CA 5.149 64.159 59.018 -0.013 0.000 1.733 39 C CB -0.957 26.749 27.740 -0.056 0.000 2.010 39 C HN -0.267 7.942 8.230 -0.036 0.000 0.483 40 A N 0.311 122.977 122.820 -0.256 0.000 1.908 40 A HA -0.286 3.743 4.320 -0.485 0.000 0.218 40 A C 2.185 179.762 177.584 -0.012 0.000 1.181 40 A CA 3.313 55.141 52.037 -0.348 0.000 0.627 40 A CB -0.830 17.802 19.000 -0.614 0.000 0.818 40 A HN 0.473 8.327 8.150 -0.307 0.112 0.445 41 L N -1.185 119.983 121.223 -0.092 0.000 2.005 41 L HA -0.308 3.981 4.340 -0.085 0.000 0.207 41 L C 2.435 179.247 176.870 -0.097 0.000 1.072 41 L CA 3.805 58.586 54.840 -0.099 0.000 0.744 41 L CB 0.315 42.288 42.059 -0.143 0.000 0.895 41 L HN -0.585 7.546 8.230 -0.151 0.008 0.433 42 V N -0.718 119.156 119.914 -0.066 0.000 2.287 42 V HA -0.618 3.511 4.120 0.014 0.000 0.248 42 V C 1.836 177.992 176.094 0.103 0.000 1.053 42 V CA 5.295 67.614 62.300 0.032 0.000 1.027 42 V CB -0.211 31.681 31.823 0.116 0.000 0.646 42 V HN -0.159 7.979 8.190 -0.086 0.000 0.447 43 Y N -0.047 120.275 120.300 0.036 0.000 2.207 43 Y HA -0.333 4.265 4.550 0.080 0.000 0.287 43 Y C 1.539 177.460 175.900 0.034 0.000 1.156 43 Y CA 2.491 60.636 58.100 0.075 0.000 1.182 43 Y CB 0.005 38.554 38.460 0.148 0.000 0.979 43 Y HN 0.232 8.662 8.280 0.251 0.000 0.521 44 R N -2.315 118.167 120.500 -0.031 0.000 2.096 44 R HA -0.314 3.866 4.340 -0.267 0.000 0.235 44 R C 1.685 177.829 176.300 -0.260 0.000 1.127 44 R CA 2.781 58.767 56.100 -0.190 0.000 0.968 44 R CB -0.166 30.044 30.300 -0.149 0.000 0.861 44 R HN -0.671 7.562 8.270 0.107 0.101 0.440 45 L N -4.981 116.103 121.223 -0.233 0.000 2.095 45 L HA -0.090 4.095 4.340 -0.259 0.000 0.204 45 L C 0.967 177.764 176.870 -0.121 0.000 1.080 45 L CA 1.731 56.446 54.840 -0.208 0.000 0.759 45 L CB 0.260 42.224 42.059 -0.158 0.000 0.914 45 L HN -0.604 7.409 8.230 -0.182 0.108 0.439 46 Q N -2.891 116.855 119.800 -0.089 0.000 3.064 46 Q HA 0.450 4.747 4.340 -0.072 0.000 0.258 46 Q C -1.442 174.497 176.000 -0.103 0.000 0.972 46 Q CA -2.220 53.549 55.803 -0.056 0.000 0.761 46 Q CB 1.412 30.168 28.738 0.030 0.000 1.281 46 Q HN -0.078 8.151 8.270 -0.069 0.000 0.455 47 P HA -0.051 3.655 4.420 -1.284 -0.057 0.221 47 P C 0.709 177.961 177.300 -0.080 0.000 1.150 47 P CA 1.392 64.137 63.100 -0.592 0.000 0.800 47 P CB 0.340 31.648 31.700 -0.654 0.000 0.787 48 G N -3.894 104.888 108.800 -0.029 0.000 3.042 48 G HA2 -0.046 3.960 3.960 0.077 0.000 0.212 48 G HA3 -0.046 3.926 3.960 0.020 0.000 0.212 48 G C -0.519 174.436 174.900 0.091 0.000 1.166 48 G CA 0.070 45.198 45.100 0.047 0.000 0.767 48 G HN 0.328 8.545 8.290 -0.072 0.030 0.546 49 L N 0.192 121.485 121.223 0.117 0.000 3.431 49 L HA 0.294 4.721 4.340 0.145 0.000 0.316 49 L C -1.787 175.223 176.870 0.234 0.000 1.305 49 L CA -0.355 54.571 54.840 0.145 0.000 0.995 49 L CB 1.296 43.410 42.059 0.091 0.000 1.411 49 L HN -0.709 7.387 8.230 0.100 0.194 0.610 50 L N -2.632 118.784 121.223 0.321 0.000 2.409 50 L HA 0.321 4.959 4.340 0.497 0.000 0.255 50 L C -1.879 175.183 176.870 0.321 0.000 1.027 50 L CA -1.271 53.824 54.840 0.426 0.000 0.834 50 L CB 3.788 46.141 42.059 0.491 0.000 1.426 50 L HN -0.844 7.573 8.230 0.311 0.000 0.411 51 E N -1.172 119.125 120.200 0.161 0.000 3.544 51 E HA 0.438 4.711 4.350 -0.129 0.000 0.264 51 E C -1.428 175.038 176.600 -0.223 0.000 1.225 51 E CA -2.010 54.325 56.400 -0.108 0.000 1.045 51 E CB 1.029 30.614 29.700 -0.192 0.000 1.338 51 E HN 0.181 8.702 8.360 0.270 0.000 0.395 52 P HA -0.131 4.198 4.420 -0.152 0.000 0.214 52 P C 1.256 178.410 177.300 -0.243 0.000 1.163 52 P CA 2.223 65.179 63.100 -0.239 0.000 0.883 52 P CB 0.209 31.715 31.700 -0.323 0.000 0.788 53 S N -2.710 112.835 115.700 -0.259 0.000 2.420 53 S HA -0.368 4.003 4.470 -0.165 0.000 0.237 53 S C 1.974 176.468 174.600 -0.176 0.000 1.023 53 S CA 4.143 62.231 58.200 -0.188 0.000 0.991 53 S CB -0.624 62.479 63.200 -0.160 0.000 0.792 53 S HN 0.359 8.469 8.310 -0.332 0.000 0.488 54 E N 1.398 121.469 120.200 -0.216 0.000 2.028 54 E HA -0.180 4.060 4.350 -0.183 0.000 0.190 54 E C 1.881 178.333 176.600 -0.246 0.000 0.984 54 E CA 2.699 58.959 56.400 -0.234 0.000 0.800 54 E CB -0.045 29.472 29.700 -0.305 0.000 0.758 54 E HN -0.788 7.288 8.360 -0.240 0.140 0.448 55 L N -2.388 118.666 121.223 -0.282 0.000 2.554 55 L HA 0.018 4.223 4.340 -0.226 0.000 0.226 55 L C 2.472 179.262 176.870 -0.133 0.000 1.137 55 L CA 0.907 55.613 54.840 -0.222 0.000 0.863 55 L CB -1.318 40.611 42.059 -0.217 0.000 0.985 55 L HN -0.472 7.573 8.230 -0.308 0.000 0.451 56 Q N 0.222 119.938 119.800 -0.141 0.000 2.124 56 Q HA -0.263 4.012 4.340 -0.109 0.000 0.202 56 Q C 1.102 177.050 176.000 -0.087 0.000 0.977 56 Q CA 2.866 58.599 55.803 -0.117 0.000 0.850 56 Q CB -0.007 28.650 28.738 -0.135 0.000 0.901 56 Q HN 0.165 8.173 8.270 -0.169 0.161 0.429 57 G N -3.808 104.939 108.800 -0.088 0.000 2.728 57 G HA2 0.074 4.001 3.960 -0.055 0.000 0.203 57 G HA3 0.074 3.996 3.960 -0.065 0.000 0.203 57 G C 0.855 175.717 174.900 -0.062 0.000 1.073 57 G CA -0.335 44.725 45.100 -0.066 0.000 0.778 57 G HN -0.537 7.678 8.290 -0.106 0.011 0.553 58 L N -0.043 121.130 121.223 -0.082 0.000 2.137 58 L HA -0.320 3.979 4.340 -0.068 0.000 0.213 58 L C 0.425 177.265 176.870 -0.050 0.000 1.085 58 L CA 2.159 56.953 54.840 -0.077 0.000 0.760 58 L CB 0.380 42.369 42.059 -0.118 0.000 0.893 58 L HN -0.716 7.452 8.230 -0.104 0.000 0.434 59 G N -6.469 102.307 108.800 -0.041 0.000 2.358 59 G HA2 -0.082 3.871 3.960 -0.012 0.000 0.301 59 G HA3 -0.082 3.874 3.960 -0.007 0.000 0.301 59 G C -1.749 173.153 174.900 0.003 0.000 1.539 59 G CA -0.200 44.892 45.100 -0.014 0.000 0.893 59 G HN -0.993 7.243 8.290 -0.053 0.022 0.636 60 A N 0.956 123.787 122.820 0.019 0.000 1.843 60 A HA -0.157 4.186 4.320 0.039 0.000 0.213 60 A C 1.658 179.278 177.584 0.061 0.000 1.202 60 A CA 2.291 54.352 52.037 0.040 0.000 0.607 60 A CB -0.118 18.907 19.000 0.042 0.000 0.847 60 A HN 0.304 8.463 8.150 0.015 0.000 0.445 61 L N -2.869 118.387 121.223 0.054 0.000 2.042 61 L HA -0.397 3.984 4.340 0.068 0.000 0.210 61 L C 2.160 179.080 176.870 0.084 0.000 1.076 61 L CA 3.191 58.069 54.840 0.063 0.000 0.749 61 L CB -0.815 41.273 42.059 0.048 0.000 0.893 61 L HN 0.053 8.308 8.230 0.041 0.000 0.432 62 E N -1.140 119.106 120.200 0.075 0.000 2.107 62 E HA -0.274 4.154 4.350 0.129 0.000 0.191 62 E C 2.116 178.808 176.600 0.152 0.000 0.982 62 E CA 3.093 59.555 56.400 0.104 0.000 0.809 62 E CB -0.296 29.436 29.700 0.053 0.000 0.756 62 E HN 0.393 8.775 8.360 0.053 0.010 0.459 63 A N -0.344 122.537 122.820 0.102 0.000 1.902 63 A HA -0.270 4.120 4.320 0.117 0.000 0.217 63 A C 2.222 179.929 177.584 0.205 0.000 1.181 63 A CA 3.380 55.491 52.037 0.123 0.000 0.623 63 A CB -0.589 18.444 19.000 0.054 0.000 0.818 63 A HN -0.380 7.729 8.150 0.065 0.080 0.443 64 T N 1.843 116.500 114.554 0.173 0.000 2.701 64 T HA -0.436 4.045 4.350 0.220 0.000 0.263 64 T C 1.882 176.695 174.700 0.189 0.000 1.040 64 T CA 5.563 67.775 62.100 0.187 0.000 1.147 64 T CB -0.308 68.648 68.868 0.147 0.000 0.865 64 T HN -0.089 8.233 8.240 0.137 0.000 0.426 65 A N 1.422 124.342 122.820 0.167 0.000 1.902 65 A HA -0.281 4.103 4.320 0.106 0.000 0.217 65 A C 1.234 178.926 177.584 0.180 0.000 1.181 65 A CA 3.122 55.245 52.037 0.144 0.000 0.623 65 A CB -0.813 18.260 19.000 0.122 0.000 0.818 65 A HN -0.132 8.110 8.150 0.153 0.000 0.443 66 W N -0.398 120.939 121.300 0.062 0.000 2.378 66 W HA -0.468 4.227 4.660 0.058 0.000 0.313 66 W C 1.263 177.833 176.519 0.085 0.000 1.197 66 W CA 4.551 61.933 57.345 0.062 0.000 1.304 66 W CB 0.292 29.780 29.460 0.047 0.000 1.148 66 W HN 0.313 8.604 8.180 0.375 0.114 0.494 67 A N -1.150 121.951 122.820 0.468 0.000 1.933 67 A HA -0.407 4.167 4.320 0.423 0.000 0.218 67 A C 1.939 179.657 177.584 0.224 0.000 1.175 67 A CA 3.162 55.416 52.037 0.363 0.000 0.628 67 A CB -0.617 18.588 19.000 0.342 0.000 0.814 67 A HN 0.433 8.757 8.150 0.482 0.114 0.444 68 L N -2.167 119.187 121.223 0.218 0.000 2.056 68 L HA -0.419 4.123 4.340 0.338 0.000 0.207 68 L C 2.598 179.535 176.870 0.112 0.000 1.078 68 L CA 2.911 57.881 54.840 0.217 0.000 0.749 68 L CB -0.327 41.831 42.059 0.165 0.000 0.901 68 L HN 0.336 8.591 8.230 0.224 0.111 0.433 69 K N -0.708 119.697 120.400 0.008 0.000 2.025 69 K HA -0.271 4.033 4.320 -0.028 0.000 0.207 69 K C 2.689 179.205 176.600 -0.139 0.000 1.049 69 K CA 3.516 59.757 56.287 -0.076 0.000 0.933 69 K CB 0.323 32.738 32.500 -0.142 0.000 0.714 69 K HN -0.244 8.015 8.250 0.016 0.000 0.438 70 V N -3.009 116.739 119.914 -0.277 0.000 2.358 70 V HA -0.379 3.568 4.120 -0.289 0.000 0.246 70 V C 1.349 177.403 176.094 -0.066 0.000 1.047 70 V CA 4.292 66.412 62.300 -0.300 0.000 1.035 70 V CB -0.527 30.924 31.823 -0.620 0.000 0.658 70 V HN -0.017 7.962 8.190 -0.350 0.000 0.452 71 A N 0.484 123.335 122.820 0.051 0.000 1.908 71 A HA -0.428 4.001 4.320 0.182 0.000 0.218 71 A C 1.808 179.480 177.584 0.146 0.000 1.181 71 A CA 3.595 55.742 52.037 0.184 0.000 0.627 71 A CB -0.969 18.244 19.000 0.355 0.000 0.818 71 A HN 0.462 8.526 8.150 0.049 0.116 0.445 72 E N -2.070 118.189 120.200 0.099 0.000 2.106 72 E HA -0.378 4.171 4.350 0.041 -0.175 0.192 72 E C 2.061 178.670 176.600 0.015 0.000 0.984 72 E CA 2.981 59.411 56.400 0.050 0.000 0.806 72 E CB -0.002 29.724 29.700 0.043 0.000 0.750 72 E HN -0.441 7.972 8.360 0.097 0.005 0.458 73 N N -1.228 117.467 118.700 -0.007 0.000 2.171 73 N HA -0.204 4.525 4.740 -0.018 0.000 0.184 73 N C 2.311 177.819 175.510 -0.004 0.000 1.021 73 N CA 2.590 55.627 53.050 -0.022 0.000 0.854 73 N CB -0.084 38.366 38.487 -0.062 0.000 0.994 73 N HN -0.415 7.864 8.380 -0.020 0.089 0.426 74 E N -1.473 118.734 120.200 0.012 0.000 2.086 74 E HA -0.051 4.312 4.350 0.023 0.000 0.190 74 E C 1.045 177.678 176.600 0.056 0.000 0.975 74 E CA 1.747 58.168 56.400 0.034 0.000 0.813 74 E CB 0.378 30.108 29.700 0.050 0.000 0.768 74 E HN 0.168 8.416 8.360 0.009 0.117 0.457 75 L N -3.245 118.025 121.223 0.080 0.000 2.286 75 L HA 0.119 4.516 4.340 0.094 0.000 0.203 75 L C 0.532 177.417 176.870 0.025 0.000 1.068 75 L CA 0.825 55.719 54.840 0.090 0.000 0.811 75 L CB 1.766 43.933 42.059 0.181 0.000 0.989 75 L HN 0.087 8.252 8.230 0.088 0.118 0.467 76 G N -2.454 106.347 108.800 0.002 0.000 2.138 76 G HA2 -0.293 3.803 3.960 -0.019 0.000 0.193 76 G HA3 -0.293 3.647 3.960 -0.033 0.000 0.193 76 G C -0.704 174.140 174.900 -0.094 0.000 0.998 76 G CA -0.412 44.668 45.100 -0.034 0.000 0.668 76 G HN -0.561 7.637 8.290 0.024 0.107 0.516 77 I N 0.834 121.328 120.570 -0.127 0.000 2.304 77 I HA 0.113 4.072 4.170 -0.351 0.000 0.291 77 I C -0.403 175.675 176.117 -0.063 0.000 1.018 77 I CA -2.031 59.112 61.300 -0.261 0.000 1.260 77 I CB -1.299 36.366 38.000 -0.558 0.000 1.390 77 I HN -0.630 7.543 8.210 -0.061 0.000 0.475 78 T N 9.543 124.084 114.554 -0.022 0.000 2.870 78 T HA 0.165 4.765 4.350 0.047 -0.222 0.300 78 T C -1.917 172.868 174.700 0.142 0.000 0.989 78 T CA -1.638 60.495 62.100 0.055 0.000 1.139 78 T CB -0.433 68.458 68.868 0.038 0.000 0.920 78 T HN 0.085 8.285 8.240 -0.067 0.000 0.537 79 P HA -0.052 4.283 4.420 -0.141 0.000 0.266 79 P C -0.723 176.519 177.300 -0.095 0.000 1.193 79 P CA -0.166 62.907 63.100 -0.045 0.000 0.770 79 P CB 0.519 32.178 31.700 -0.069 0.000 0.836 80 V N 1.197 120.935 119.914 -0.294 0.000 3.455 80 V HA -0.003 4.080 4.120 -0.062 0.000 0.250 80 V C -0.980 175.008 176.094 -0.178 0.000 1.230 80 V CA 0.928 63.135 62.300 -0.155 0.000 1.105 80 V CB 0.706 32.492 31.823 -0.062 0.000 0.850 80 V HN 0.477 8.238 8.190 -0.715 0.000 0.461 81 V N -1.002 118.751 119.914 -0.268 0.000 3.040 81 V HA 0.237 4.282 4.120 -0.125 0.000 0.312 81 V C -0.831 175.174 176.094 -0.149 0.000 1.115 81 V CA -1.762 60.430 62.300 -0.180 0.000 0.998 81 V CB 2.471 34.185 31.823 -0.182 0.000 1.042 81 V HN -0.787 7.146 8.190 -0.429 0.000 0.433 82 S N 1.246 116.892 115.700 -0.089 0.000 2.592 82 S HA 0.112 4.550 4.470 -0.053 0.000 0.271 82 S C 1.158 175.733 174.600 -0.041 0.000 1.326 82 S CA -1.176 56.991 58.200 -0.055 0.000 1.024 82 S CB 1.674 64.854 63.200 -0.034 0.000 0.921 82 S HN -0.113 8.150 8.310 -0.079 0.000 0.527 83 A N 4.828 127.642 122.820 -0.011 0.000 1.902 83 A HA -0.269 4.065 4.320 0.022 0.000 0.217 83 A C 1.779 179.376 177.584 0.020 0.000 1.181 83 A CA 3.072 55.120 52.037 0.018 0.000 0.623 83 A CB -0.138 18.887 19.000 0.042 0.000 0.818 83 A HN 0.742 8.888 8.150 -0.007 0.000 0.443 84 Q N -1.456 118.352 119.800 0.012 0.000 2.096 84 Q HA -0.328 4.025 4.340 0.022 0.000 0.204 84 Q C 2.096 178.100 176.000 0.006 0.000 0.982 84 Q CA 2.714 58.525 55.803 0.013 0.000 0.850 84 Q CB -0.566 28.176 28.738 0.007 0.000 0.901 84 Q HN 0.419 8.693 8.270 0.008 0.000 0.422 85 A N -1.038 121.776 122.820 -0.009 0.000 1.898 85 A HA -0.128 4.184 4.320 -0.013 0.000 0.216 85 A C 2.519 180.091 177.584 -0.020 0.000 1.181 85 A CA 2.957 54.982 52.037 -0.020 0.000 0.620 85 A CB -0.581 18.396 19.000 -0.038 0.000 0.819 85 A HN 0.079 8.220 8.150 -0.015 0.000 0.442 86 V N -1.185 118.717 119.914 -0.020 0.000 2.261 86 V HA -0.602 3.482 4.120 -0.060 0.000 0.246 86 V C 2.243 178.368 176.094 0.053 0.000 1.047 86 V CA 4.045 66.339 62.300 -0.010 0.000 1.015 86 V CB -0.003 31.826 31.823 0.010 0.000 0.642 86 V HN -0.455 7.644 8.190 -0.022 0.077 0.446 87 V N -1.937 118.016 119.914 0.066 0.000 2.490 87 V HA -0.358 3.834 4.120 0.119 0.000 0.250 87 V C 1.895 178.028 176.094 0.064 0.000 1.061 87 V CA 3.329 65.678 62.300 0.082 0.000 1.064 87 V CB -0.239 31.624 31.823 0.066 0.000 0.670 87 V HN 0.138 8.358 8.190 0.051 0.000 0.461 88 A N -3.088 119.756 122.820 0.040 0.000 2.169 88 A HA 0.040 4.380 4.320 0.034 0.000 0.212 88 A C 0.565 178.166 177.584 0.028 0.000 1.153 88 A CA 0.315 52.370 52.037 0.030 0.000 0.756 88 A CB 0.039 19.049 19.000 0.016 0.000 0.813 88 A HN -0.383 7.686 8.150 0.030 0.099 0.471 89 G N -1.470 107.344 108.800 0.024 0.000 2.249 89 G HA2 -0.319 3.635 3.960 -0.011 0.000 0.273 89 G HA3 -0.319 3.663 3.960 0.036 0.000 0.273 89 G C -0.207 174.690 174.900 -0.005 0.000 1.036 89 G CA 0.672 45.779 45.100 0.012 0.000 0.824 89 G HN -0.277 7.847 8.290 0.025 0.181 0.504 90 S N -2.411 113.281 115.700 -0.013 0.000 2.526 90 S HA -0.007 4.456 4.470 -0.012 0.000 0.247 90 S C -0.674 173.908 174.600 -0.030 0.000 1.076 90 S CA 0.035 58.225 58.200 -0.016 0.000 1.105 90 S CB 0.947 64.141 63.200 -0.011 0.000 0.793 90 S HN -0.460 7.823 8.310 -0.013 0.020 0.458 91 D N 0.782 121.155 120.400 -0.045 0.000 2.934 91 D HA 0.299 4.911 4.640 -0.046 0.000 0.249 91 D C -1.710 174.546 176.300 -0.074 0.000 1.293 91 D CA -1.172 52.793 54.000 -0.058 0.000 0.812 91 D CB 0.724 41.481 40.800 -0.072 0.000 1.439 91 D HN -0.279 7.971 8.370 -0.048 0.092 0.555 92 P HA -0.058 4.320 4.420 -0.070 0.000 0.216 92 P C 1.114 178.384 177.300 -0.050 0.000 1.153 92 P CA 1.938 65.007 63.100 -0.052 0.000 0.848 92 P CB 0.544 32.230 31.700 -0.023 0.000 0.787 93 L N -2.437 118.764 121.223 -0.038 0.000 2.083 93 L HA -0.197 4.132 4.340 -0.019 0.000 0.209 93 L C 2.483 179.329 176.870 -0.040 0.000 1.083 93 L CA 3.219 58.042 54.840 -0.029 0.000 0.752 93 L CB -0.737 41.309 42.059 -0.022 0.000 0.899 93 L HN 0.035 8.244 8.230 -0.035 0.000 0.433 94 G N -1.810 106.955 108.800 -0.059 0.000 2.408 94 G HA2 -0.272 3.658 3.960 -0.051 0.000 0.215 94 G HA3 -0.272 3.634 3.960 -0.090 0.000 0.215 94 G C 1.225 176.074 174.900 -0.085 0.000 1.156 94 G CA 1.565 46.621 45.100 -0.072 0.000 0.793 94 G HN -0.403 7.748 8.290 -0.063 0.102 0.535 95 L N 2.544 123.682 121.223 -0.142 0.000 2.046 95 L HA -0.301 3.876 4.340 -0.271 0.000 0.208 95 L C 2.010 178.788 176.870 -0.153 0.000 1.077 95 L CA 3.546 58.235 54.840 -0.251 0.000 0.747 95 L CB 0.245 42.059 42.059 -0.410 0.000 0.896 95 L HN 0.024 8.173 8.230 -0.136 0.000 0.432 96 I N -3.801 116.722 120.570 -0.080 0.000 2.252 96 I HA -0.405 3.768 4.170 0.004 0.000 0.245 96 I C 1.294 177.422 176.117 0.017 0.000 1.102 96 I CA 3.278 64.570 61.300 -0.013 0.000 1.385 96 I CB -1.023 36.977 38.000 -0.000 0.000 1.064 96 I HN -0.214 7.946 8.210 -0.083 0.000 0.414 97 A N 0.376 123.204 122.820 0.013 0.000 1.902 97 A HA -0.333 3.978 4.320 -0.015 0.000 0.217 97 A C 1.867 179.500 177.584 0.081 0.000 1.181 97 A CA 2.780 54.827 52.037 0.016 0.000 0.623 97 A CB -0.981 18.020 19.000 0.001 0.000 0.818 97 A HN -0.571 7.576 8.150 -0.006 0.000 0.443 98 Y N -0.461 119.818 120.300 -0.035 0.000 2.181 98 Y HA -0.356 4.193 4.550 -0.002 0.000 0.288 98 Y C 2.132 178.108 175.900 0.125 0.000 1.146 98 Y CA 2.560 60.672 58.100 0.020 0.000 1.164 98 Y CB -0.087 38.395 38.460 0.038 0.000 0.982 98 Y HN -0.469 7.921 8.280 0.184 0.000 0.515 99 L N -2.427 118.928 121.223 0.220 0.000 2.127 99 L HA -0.537 4.086 4.340 0.471 0.000 0.211 99 L C 1.904 178.817 176.870 0.072 0.000 1.089 99 L CA 3.416 58.413 54.840 0.261 0.000 0.757 99 L CB -0.449 41.767 42.059 0.262 0.000 0.899 99 L HN -0.330 8.013 8.230 0.187 0.000 0.434 100 S N -1.506 114.191 115.700 -0.004 0.000 2.382 100 S HA -0.352 4.064 4.470 -0.090 0.000 0.228 100 S C 1.481 176.005 174.600 -0.127 0.000 1.027 100 S CA 3.953 62.105 58.200 -0.080 0.000 0.991 100 S CB -0.161 62.988 63.200 -0.085 0.000 0.823 100 S HN -0.367 7.838 8.310 0.024 0.119 0.469 101 H N 3.369 122.286 119.070 -0.255 0.000 2.353 101 H HA -0.203 4.167 4.556 -0.309 0.000 0.300 101 H C 2.377 177.390 175.328 -0.525 0.000 1.090 101 H CA 3.010 58.822 56.048 -0.394 0.000 1.327 101 H CB -0.155 29.307 29.762 -0.501 0.000 1.383 101 H HN -0.827 7.309 8.280 -0.060 0.108 0.508 102 F N -1.698 118.055 119.950 -0.328 0.000 2.186 102 F HA -0.271 3.783 4.527 -0.789 0.000 0.299 102 F C 2.100 177.202 175.800 -1.163 0.000 1.090 102 F CA 3.732 61.322 58.000 -0.682 0.000 1.307 102 F CB -0.456 38.436 39.000 -0.180 0.000 1.019 102 F HN -0.384 7.778 8.300 -0.230 0.000 0.489 103 H N 0.678 119.387 119.070 -0.601 0.000 2.326 103 H HA -0.338 3.790 4.556 -0.714 0.000 0.301 103 H C 2.442 177.497 175.328 -0.454 0.000 1.081 103 H CA 3.354 58.932 56.048 -0.783 0.000 1.334 103 H CB 0.509 29.597 29.762 -1.123 0.000 1.385 103 H HN 0.114 8.189 8.280 -0.216 0.076 0.504 104 S N -0.778 114.646 115.700 -0.459 0.000 2.399 104 S HA -0.289 3.905 4.470 -0.460 0.000 0.231 104 S C 1.807 176.259 174.600 -0.247 0.000 1.022 104 S CA 3.735 61.718 58.200 -0.362 0.000 0.983 104 S CB -0.130 62.936 63.200 -0.224 0.000 0.803 104 S HN 0.205 8.203 8.310 -0.343 0.106 0.480 105 A N 1.055 123.686 122.820 -0.314 0.000 1.929 105 A HA -0.174 4.099 4.320 -0.078 0.000 0.216 105 A C 1.638 179.270 177.584 0.080 0.000 1.176 105 A CA 3.059 54.992 52.037 -0.173 0.000 0.628 105 A CB -0.564 18.288 19.000 -0.247 0.000 0.816 105 A HN -0.372 7.393 8.150 -0.450 0.114 0.444 106 F N -3.575 116.458 119.950 0.138 0.000 2.387 106 F HA -0.082 4.533 4.527 0.146 0.000 0.294 106 F C 2.098 177.976 175.800 0.130 0.000 1.093 106 F CA -0.318 57.793 58.000 0.186 0.000 1.420 106 F CB -0.529 38.686 39.000 0.359 0.000 1.086 106 F HN -0.568 7.329 8.300 -0.523 0.089 0.531 107 K N -0.414 120.073 120.400 0.145 0.000 2.147 107 K HA -0.257 4.148 4.320 0.141 0.000 0.205 107 K C 1.102 177.714 176.600 0.021 0.000 1.049 107 K CA 2.497 58.791 56.287 0.012 0.000 0.936 107 K CB -0.066 32.227 32.500 -0.345 0.000 0.722 107 K HN 0.507 8.637 8.250 -0.009 0.115 0.446 108 S N -3.155 112.553 115.700 0.013 0.000 2.694 108 S HA 0.053 4.533 4.470 0.016 0.000 0.225 108 S C -0.080 174.554 174.600 0.057 0.000 1.012 108 S CA 0.011 58.222 58.200 0.017 0.000 0.896 108 S CB 1.275 64.465 63.200 -0.017 0.000 0.838 108 S HN -0.663 7.625 8.310 0.000 0.022 0.604 109 M N 0.000 119.646 119.600 0.077 0.000 2.572 109 M HA 0.000 4.618 4.480 0.116 -0.069 0.227 109 M CA 0.000 55.359 55.300 0.098 0.000 0.988 109 M CB 0.000 32.676 32.600 0.127 0.000 1.302 109 M HN 0.000 8.328 8.290 0.063 0.000 0.411