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 1mek_1_A DATA FIRST_RESID 1 DATA SEQUENCE DAPEEEDHVL VLRKSNFAEA LAAHKYLLVE FYAPWCGHCK ALAPEYAKAA DATA SEQUENCE GKLKAEGSEI RLAKVDATEE SDLAQQYGVR GYPTIKFFRN GDTASPKEYT DATA SEQUENCE AGREADDIVN WLKKRTGPAA 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 D HA 0.000 4.644 4.640 0.007 0.000 0.175 1 D C 0.000 176.306 176.300 0.009 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.804 40.800 0.007 0.000 0.688 2 A N 1.582 124.409 122.820 0.011 0.000 2.605 2 A HA 0.255 4.584 4.320 0.015 0.000 0.294 2 A C -2.872 174.722 177.584 0.015 0.000 1.062 2 A CA -0.583 51.461 52.037 0.013 0.000 0.682 2 A CB 1.376 20.382 19.000 0.011 0.000 1.278 2 A HN 0.038 8.194 8.150 0.010 0.000 0.410 3 P HA 0.184 4.618 4.420 0.023 0.000 0.275 3 P C -1.153 176.158 177.300 0.017 0.000 1.276 3 P CA -0.623 62.491 63.100 0.023 0.000 0.782 3 P CB 0.291 32.011 31.700 0.033 0.000 0.851 4 E N 4.316 124.524 120.200 0.013 0.000 2.374 4 E HA 0.089 4.442 4.350 0.003 0.000 0.260 4 E C -0.850 175.753 176.600 0.007 0.000 1.101 4 E CA -0.194 56.210 56.400 0.007 0.000 0.907 4 E CB 1.901 31.604 29.700 0.005 0.000 1.014 4 E HN 0.268 8.637 8.360 0.014 0.000 0.427 5 E N 0.192 120.390 120.200 -0.003 0.000 2.423 5 E HA 0.134 4.488 4.350 0.006 0.000 0.269 5 E C -1.560 175.030 176.600 -0.017 0.000 0.948 5 E CA -0.922 55.474 56.400 -0.006 0.000 0.802 5 E CB 2.643 32.333 29.700 -0.017 0.000 1.339 5 E HN 0.118 8.473 8.360 -0.008 0.000 0.445 6 E N 0.317 120.505 120.200 -0.020 0.000 2.244 6 E HA 0.339 4.665 4.350 -0.041 0.000 0.260 6 E C -0.882 175.661 176.600 -0.095 0.000 0.884 6 E CA -1.164 55.217 56.400 -0.032 0.000 0.777 6 E CB 2.794 32.509 29.700 0.024 0.000 1.197 6 E HN 0.665 8.894 8.360 -0.013 0.124 0.416 7 D N 4.044 124.339 120.400 -0.175 0.000 4.570 7 D HA -0.438 3.943 4.640 -0.432 0.000 0.219 7 D C 0.021 175.951 176.300 -0.616 0.000 0.595 7 D CA 3.596 57.359 54.000 -0.396 0.000 1.484 7 D CB -0.819 39.830 40.800 -0.253 0.000 0.932 7 D HN 0.747 9.033 8.370 -0.140 0.000 0.407 8 H N -2.423 116.589 119.070 -0.096 0.000 3.440 8 H HA 0.182 4.686 4.556 -0.086 0.000 0.259 8 H C -0.023 175.216 175.328 -0.149 0.000 1.120 8 H CA -0.019 55.958 56.048 -0.118 0.000 1.191 8 H CB 2.463 32.139 29.762 -0.144 0.000 1.537 8 H HN -0.292 7.889 8.280 -0.164 0.000 0.547 9 V N -3.986 115.878 119.914 -0.084 0.000 3.267 9 V HA 0.347 4.402 4.120 -0.109 0.000 0.317 9 V C -1.996 174.090 176.094 -0.014 0.000 1.131 9 V CA -2.681 59.557 62.300 -0.103 0.000 1.031 9 V CB 2.060 33.728 31.823 -0.258 0.000 1.159 9 V HN -0.229 7.904 8.190 -0.095 0.000 0.454 10 L N -5.943 115.291 121.223 0.018 0.000 2.341 10 L HA 0.524 4.874 4.340 0.017 0.000 0.267 10 L C -1.474 175.430 176.870 0.057 0.000 1.022 10 L CA -1.416 53.441 54.840 0.029 0.000 0.844 10 L CB 1.408 43.476 42.059 0.016 0.000 1.436 10 L HN -0.244 7.998 8.230 0.021 0.000 0.483 11 V N -2.585 117.354 119.914 0.041 0.000 2.960 11 V HA 0.645 4.957 4.120 0.045 -0.165 0.315 11 V C -1.676 174.434 176.094 0.026 0.000 1.087 11 V CA -2.736 59.585 62.300 0.036 0.000 0.982 11 V CB 2.917 34.757 31.823 0.029 0.000 1.039 11 V HN -0.537 7.672 8.190 0.031 0.000 0.437 12 L N 4.597 125.825 121.223 0.009 0.000 2.279 12 L HA 0.415 4.786 4.340 0.052 0.000 0.262 12 L C -1.756 175.137 176.870 0.039 0.000 1.019 12 L CA -1.632 53.231 54.840 0.039 0.000 0.823 12 L CB 4.217 46.309 42.059 0.056 0.000 1.358 12 L HN 0.330 8.550 8.230 -0.017 0.000 0.432 13 R N -2.113 118.440 120.500 0.088 0.000 2.902 13 R HA 0.143 4.502 4.340 0.033 0.000 0.264 13 R C -0.147 176.211 176.300 0.096 0.000 1.059 13 R CA -0.779 55.359 56.100 0.063 0.000 0.935 13 R CB 2.684 33.007 30.300 0.038 0.000 1.325 13 R HN 0.092 8.441 8.270 0.132 0.000 0.438 14 K N 0.962 121.392 120.400 0.051 0.000 2.362 14 K HA -0.088 4.238 4.320 0.010 0.000 0.200 14 K C 0.911 177.552 176.600 0.068 0.000 1.046 14 K CA 2.846 59.156 56.287 0.037 0.000 0.952 14 K CB -0.255 32.253 32.500 0.013 0.000 0.753 14 K HN 0.626 8.896 8.250 0.032 0.000 0.466 15 S N -2.972 112.770 115.700 0.070 0.000 2.497 15 S HA 0.145 4.652 4.470 0.062 0.000 0.221 15 S C 0.746 175.394 174.600 0.080 0.000 1.037 15 S CA 2.207 60.446 58.200 0.065 0.000 0.920 15 S CB 0.396 63.621 63.200 0.041 0.000 0.800 15 S HN -0.084 8.219 8.310 0.061 0.044 0.505 16 N N 2.015 120.769 118.700 0.091 0.000 2.376 16 N HA 0.053 4.825 4.740 0.053 0.000 0.177 16 N C 1.213 176.779 175.510 0.093 0.000 1.024 16 N CA 1.110 54.206 53.050 0.076 0.000 0.893 16 N CB -0.453 38.073 38.487 0.064 0.000 0.980 16 N HN -0.165 8.269 8.380 0.090 0.000 0.439 17 F N 1.962 121.906 119.950 -0.010 0.000 2.010 17 F HA -0.440 4.078 4.527 -0.015 0.000 0.296 17 F C 0.458 176.219 175.800 -0.065 0.000 1.146 17 F CA 4.761 62.742 58.000 -0.032 0.000 1.181 17 F CB 0.028 39.008 39.000 -0.033 0.000 0.965 17 F HN -0.095 8.372 8.300 0.278 0.000 0.480 18 A N -4.304 118.686 122.820 0.284 0.000 2.084 18 A HA -0.436 3.956 4.320 0.120 0.000 0.221 18 A C 1.474 179.052 177.584 -0.011 0.000 1.161 18 A CA 2.792 54.902 52.037 0.121 0.000 0.653 18 A CB -0.866 18.214 19.000 0.134 0.000 0.802 18 A HN 0.562 8.948 8.150 0.393 0.000 0.457 19 E N -1.232 118.963 120.200 -0.008 0.000 2.057 19 E HA -0.161 4.173 4.350 -0.027 0.000 0.191 19 E C 1.794 178.364 176.600 -0.050 0.000 0.959 19 E CA 1.459 57.845 56.400 -0.024 0.000 0.828 19 E CB 0.241 29.945 29.700 0.006 0.000 0.800 19 E HN -0.464 7.754 8.360 0.030 0.160 0.460 20 A N 0.029 122.826 122.820 -0.039 0.000 1.997 20 A HA -0.344 4.024 4.320 0.080 0.000 0.221 20 A C 2.352 179.904 177.584 -0.053 0.000 1.172 20 A CA 3.229 55.264 52.037 -0.003 0.000 0.645 20 A CB -0.524 18.469 19.000 -0.012 0.000 0.813 20 A HN 0.606 8.624 8.150 -0.024 0.118 0.454 21 L N -2.852 118.243 121.223 -0.215 0.000 2.023 21 L HA -0.318 3.921 4.340 -0.168 0.000 0.205 21 L C 1.997 178.785 176.870 -0.137 0.000 1.073 21 L CA 3.529 58.214 54.840 -0.259 0.000 0.745 21 L CB 0.242 41.946 42.059 -0.592 0.000 0.900 21 L HN 0.021 8.057 8.230 -0.289 0.021 0.435 22 A N -5.297 117.447 122.820 -0.126 0.000 2.238 22 A HA -0.129 4.140 4.320 -0.085 0.000 0.208 22 A C 0.552 178.084 177.584 -0.086 0.000 1.177 22 A CA 1.403 53.388 52.037 -0.088 0.000 0.804 22 A CB -0.527 18.431 19.000 -0.071 0.000 0.823 22 A HN -0.637 7.428 8.150 -0.142 0.000 0.482 23 A N -1.579 121.190 122.820 -0.085 0.000 1.942 23 A HA 0.092 4.319 4.320 -0.154 0.000 0.209 23 A C 0.013 177.445 177.584 -0.254 0.000 1.214 23 A CA 0.885 52.833 52.037 -0.148 0.000 0.686 23 A CB 1.162 20.102 19.000 -0.101 0.000 0.871 23 A HN 0.034 7.946 8.150 -0.066 0.199 0.460 24 H N -0.293 118.756 119.070 -0.035 0.000 2.505 24 H HA 0.303 4.840 4.556 -0.031 0.000 0.338 24 H C -0.556 174.742 175.328 -0.050 0.000 1.057 24 H CA -0.082 55.953 56.048 -0.022 0.000 1.202 24 H CB 2.168 31.946 29.762 0.027 0.000 1.466 24 H HN -0.511 7.814 8.280 0.074 0.000 0.499 25 K N 4.332 124.718 120.400 -0.024 0.000 1.977 25 K HA -0.257 4.038 4.320 -0.163 -0.074 0.218 25 K C 0.784 177.323 176.600 -0.100 0.000 1.051 25 K CA 3.192 59.351 56.287 -0.214 0.000 0.953 25 K CB 0.471 32.654 32.500 -0.528 0.000 0.727 25 K HN 0.401 8.630 8.250 -0.035 0.000 0.445 26 Y N -3.074 117.369 120.300 0.239 0.000 2.452 26 Y HA 0.141 5.005 4.550 0.522 0.000 0.348 26 Y C -0.991 175.130 175.900 0.368 0.000 0.985 26 Y CA -0.685 57.654 58.100 0.397 0.000 1.214 26 Y CB -0.890 37.773 38.460 0.337 0.000 1.136 26 Y HN -0.749 7.592 8.280 -0.159 -0.156 0.523 27 L N 5.053 126.633 121.223 0.595 0.000 2.482 27 L HA 0.651 5.364 4.340 0.293 -0.196 0.269 27 L C -2.450 174.703 176.870 0.473 0.000 0.967 27 L CA -0.573 54.503 54.840 0.393 0.000 0.851 27 L CB 4.354 46.570 42.059 0.261 0.000 1.242 27 L HN 0.164 8.771 8.230 0.629 0.000 0.404 28 L N 5.810 127.248 121.223 0.359 0.000 2.357 28 L HA 0.780 5.482 4.340 0.409 -0.116 0.273 28 L C -1.868 175.121 176.870 0.198 0.000 1.080 28 L CA -1.562 53.461 54.840 0.306 0.000 0.803 28 L CB 2.119 44.309 42.059 0.217 0.000 1.174 28 L HN 0.724 8.995 8.230 0.263 0.117 0.443 29 V N 2.841 122.836 119.914 0.134 0.000 2.817 29 V HA 0.372 4.600 4.120 0.037 -0.086 0.303 29 V C -2.838 173.255 176.094 -0.002 0.000 1.151 29 V CA -2.057 60.276 62.300 0.055 0.000 0.929 29 V CB 4.201 36.109 31.823 0.140 0.000 1.030 29 V HN 0.707 8.967 8.190 0.118 0.000 0.427 30 E N 8.246 128.362 120.200 -0.141 0.000 2.266 30 E HA 0.728 5.365 4.350 0.175 -0.182 0.268 30 E C -2.073 174.430 176.600 -0.162 0.000 0.879 30 E CA -2.703 53.665 56.400 -0.054 0.000 0.762 30 E CB 4.183 33.770 29.700 -0.188 0.000 1.199 30 E HN -0.168 8.082 8.360 -0.183 0.000 0.422 31 F N 2.403 122.393 119.950 0.068 0.000 2.385 31 F HA 0.274 4.893 4.527 -0.041 -0.117 0.360 31 F C -0.765 174.916 175.800 -0.199 0.000 1.122 31 F CA -0.743 57.246 58.000 -0.019 0.000 1.090 31 F CB 0.539 39.570 39.000 0.052 0.000 1.150 31 F HN 0.937 9.499 8.300 0.639 0.121 0.472 32 Y N 0.602 120.590 120.300 -0.519 0.000 2.705 32 Y HA 0.461 4.413 4.550 -0.996 0.000 0.332 32 Y C -3.068 172.295 175.900 -0.895 0.000 1.157 32 Y CA -2.911 54.722 58.100 -0.778 0.000 1.091 32 Y CB 2.666 40.863 38.460 -0.439 0.000 1.301 32 Y HN 0.691 8.741 8.280 -0.384 0.000 0.488 33 A N -3.110 119.123 122.820 -0.979 0.000 2.479 33 A HA 0.536 4.361 4.320 -0.825 0.000 0.296 33 A C -1.252 175.932 177.584 -0.668 0.000 1.121 33 A CA -3.433 48.041 52.037 -0.937 0.000 0.743 33 A CB 1.294 19.590 19.000 -1.173 0.000 1.323 33 A HN 0.250 7.971 8.150 -0.715 0.000 0.415 34 P HA -0.031 4.334 4.420 -0.092 0.000 0.223 34 P C -0.641 176.626 177.300 -0.055 0.000 1.151 34 P CA 1.223 64.239 63.100 -0.140 0.000 0.787 34 P CB 0.326 32.007 31.700 -0.032 0.000 0.788 35 W N -5.514 115.812 121.300 0.043 0.000 3.077 35 W HA 0.107 4.797 4.660 0.050 0.000 0.266 35 W C -0.951 175.625 176.519 0.094 0.000 1.300 35 W CA -1.609 55.773 57.345 0.062 0.000 1.586 35 W CB -1.033 28.463 29.460 0.060 0.000 1.103 35 W HN -0.615 7.236 8.180 -0.484 0.038 0.652 36 C N 2.759 121.620 119.300 -0.732 0.000 2.702 36 C HA -0.175 3.997 4.460 -0.480 0.000 0.411 36 C C 0.371 175.333 174.990 -0.047 0.000 1.286 36 C CA 1.499 60.191 59.018 -0.543 0.000 1.979 36 C CB 0.657 27.995 27.740 -0.671 0.000 2.728 36 C HN -0.522 6.811 8.230 -1.226 0.162 0.652 37 G N 0.846 109.698 108.800 0.086 0.000 2.747 37 G HA2 0.176 4.169 3.960 0.055 0.000 0.202 37 G HA3 0.176 4.230 3.960 0.156 0.000 0.202 37 G C 0.409 175.347 174.900 0.064 0.000 1.090 37 G CA 0.670 45.830 45.100 0.100 0.000 0.779 37 G HN 0.236 8.609 8.290 0.140 0.000 0.535 38 H N 0.838 119.908 119.070 -0.000 0.000 2.524 38 H HA 0.292 4.837 4.556 -0.017 0.000 0.280 38 H C 0.131 175.422 175.328 -0.062 0.000 1.018 38 H CA 0.587 56.625 56.048 -0.017 0.000 1.165 38 H CB -0.075 29.695 29.762 0.012 0.000 1.411 38 H HN -0.314 8.114 8.280 0.246 0.000 0.569 39 C N -2.622 116.660 119.300 -0.031 0.000 2.754 39 C HA 0.167 4.544 4.460 -0.139 0.000 0.276 39 C C -0.760 174.087 174.990 -0.238 0.000 1.264 39 C CA -0.415 58.519 59.018 -0.140 0.000 1.700 39 C CB -1.313 26.365 27.740 -0.104 0.000 1.885 39 C HN 0.055 8.182 8.230 -0.025 0.088 0.607 40 K N -0.994 119.299 120.400 -0.178 0.000 2.477 40 K HA 0.076 4.266 4.320 -0.216 0.000 0.208 40 K C 1.356 177.864 176.600 -0.153 0.000 1.117 40 K CA 0.877 57.060 56.287 -0.173 0.000 1.039 40 K CB -0.954 31.474 32.500 -0.120 0.000 0.937 40 K HN -0.699 7.393 8.250 -0.147 0.070 0.570 41 A N 0.670 123.382 122.820 -0.180 0.000 2.131 41 A HA -0.142 4.081 4.320 -0.162 0.000 0.220 41 A C -0.001 177.510 177.584 -0.121 0.000 1.158 41 A CA 2.635 54.567 52.037 -0.175 0.000 0.665 41 A CB -0.906 17.939 19.000 -0.258 0.000 0.795 41 A HN 0.357 8.386 8.150 -0.201 0.000 0.460 42 L N -11.636 109.515 121.223 -0.119 0.000 3.366 42 L HA 0.606 5.276 4.340 -0.058 -0.364 0.304 42 L C 0.406 177.252 176.870 -0.041 0.000 1.292 42 L CA -2.043 52.753 54.840 -0.074 0.000 1.012 42 L CB -0.647 41.366 42.059 -0.077 0.000 1.414 42 L HN -0.698 7.388 8.230 -0.151 0.054 0.603 43 A N 2.834 125.611 122.820 -0.071 0.000 1.903 43 A HA -0.164 4.121 4.320 -0.058 0.000 0.219 43 A C -0.623 176.992 177.584 0.052 0.000 1.191 43 A CA 4.833 56.851 52.037 -0.033 0.000 0.638 43 A CB -2.509 16.448 19.000 -0.071 0.000 0.823 43 A HN 0.028 8.010 8.150 -0.098 0.109 0.451 44 P HA 0.009 4.449 4.420 0.034 0.000 0.240 44 P C 0.437 177.743 177.300 0.009 0.000 1.190 44 P CA 1.097 64.208 63.100 0.018 0.000 0.781 44 P CB -0.121 31.579 31.700 0.001 0.000 0.931 45 E N -0.240 119.965 120.200 0.008 0.000 2.140 45 E HA -0.160 4.174 4.350 -0.027 0.000 0.191 45 E C 1.972 178.567 176.600 -0.009 0.000 0.973 45 E CA 2.533 58.926 56.400 -0.012 0.000 0.829 45 E CB 0.177 29.865 29.700 -0.020 0.000 0.781 45 E HN -0.482 7.681 8.360 0.011 0.203 0.466 46 Y N -0.705 119.523 120.300 -0.119 0.000 2.439 46 Y HA -0.238 4.214 4.550 -0.163 0.000 0.292 46 Y C -0.107 175.738 175.900 -0.092 0.000 1.130 46 Y CA 2.466 60.480 58.100 -0.143 0.000 1.254 46 Y CB 0.279 38.625 38.460 -0.190 0.000 1.000 46 Y HN 0.482 8.733 8.280 0.148 0.118 0.554 47 A N -2.777 119.878 122.820 -0.275 0.000 2.095 47 A HA -0.064 3.938 4.320 -0.531 0.000 0.212 47 A C 0.727 178.228 177.584 -0.137 0.000 1.162 47 A CA 1.104 52.984 52.037 -0.263 0.000 0.753 47 A CB 0.083 19.082 19.000 -0.003 0.000 0.840 47 A HN -0.484 7.606 8.150 -0.038 0.038 0.468 48 K N -0.691 119.632 120.400 -0.128 0.000 2.155 48 K HA -0.229 3.941 4.320 -0.249 0.000 0.203 48 K C 1.582 178.065 176.600 -0.196 0.000 1.052 48 K CA 2.187 58.371 56.287 -0.172 0.000 0.948 48 K CB -0.257 32.181 32.500 -0.103 0.000 0.728 48 K HN -0.564 7.527 8.250 -0.097 0.101 0.448 49 A N -3.934 118.781 122.820 -0.175 0.000 2.121 49 A HA -0.223 4.028 4.320 -0.116 0.000 0.218 49 A C 0.641 178.125 177.584 -0.166 0.000 1.154 49 A CA 2.165 54.113 52.037 -0.147 0.000 0.679 49 A CB -0.498 18.425 19.000 -0.128 0.000 0.795 49 A HN -0.645 7.399 8.150 -0.175 0.000 0.458 50 A N -4.345 118.346 122.820 -0.215 0.000 2.132 50 A HA -0.034 4.201 4.320 -0.143 0.000 0.213 50 A C 0.921 178.400 177.584 -0.174 0.000 1.154 50 A CA 1.204 53.136 52.037 -0.176 0.000 0.753 50 A CB 0.381 19.267 19.000 -0.191 0.000 0.826 50 A HN -0.717 7.119 8.150 -0.253 0.162 0.469 51 G N -2.459 106.172 108.800 -0.282 0.000 2.603 51 G HA2 -0.079 3.726 3.960 -0.258 0.000 0.214 51 G HA3 -0.079 3.546 3.960 -0.558 0.000 0.214 51 G C 0.705 175.486 174.900 -0.199 0.000 1.140 51 G CA 0.899 45.798 45.100 -0.336 0.000 0.800 51 G HN -0.362 7.579 8.290 -0.311 0.162 0.533 52 K N 1.105 121.407 120.400 -0.163 0.000 2.211 52 K HA -0.310 3.947 4.320 -0.105 0.000 0.204 52 K C 1.430 177.983 176.600 -0.078 0.000 1.047 52 K CA 2.305 58.527 56.287 -0.108 0.000 0.935 52 K CB -0.771 31.674 32.500 -0.092 0.000 0.728 52 K HN -0.528 7.587 8.250 -0.177 0.029 0.452 53 L N -8.154 113.024 121.223 -0.075 0.000 2.307 53 L HA 0.122 4.442 4.340 -0.034 0.000 0.211 53 L C 1.597 178.445 176.870 -0.037 0.000 1.099 53 L CA 1.908 56.722 54.840 -0.044 0.000 0.816 53 L CB -0.418 41.621 42.059 -0.034 0.000 0.952 53 L HN -0.779 7.359 8.230 -0.094 0.035 0.455 54 K N -0.543 119.825 120.400 -0.053 0.000 2.113 54 K HA -0.379 3.929 4.320 -0.020 0.000 0.208 54 K C 1.660 178.243 176.600 -0.028 0.000 1.047 54 K CA 2.981 59.247 56.287 -0.036 0.000 0.928 54 K CB -0.567 31.903 32.500 -0.051 0.000 0.716 54 K HN -0.573 7.516 8.250 -0.078 0.114 0.446 55 A N -4.059 118.738 122.820 -0.038 0.000 2.119 55 A HA -0.007 4.300 4.320 -0.023 0.000 0.216 55 A C 0.935 178.508 177.584 -0.018 0.000 1.152 55 A CA 1.863 53.883 52.037 -0.028 0.000 0.708 55 A CB 0.046 19.024 19.000 -0.036 0.000 0.805 55 A HN -0.278 7.826 8.150 -0.053 0.014 0.460 56 E N -2.924 117.266 120.200 -0.017 0.000 2.134 56 E HA 0.071 4.417 4.350 -0.006 0.000 0.194 56 E C 0.912 177.514 176.600 0.003 0.000 0.937 56 E CA 0.307 56.702 56.400 -0.007 0.000 0.874 56 E CB 1.561 31.256 29.700 -0.009 0.000 0.853 56 E HN -0.117 8.048 8.360 -0.023 0.181 0.471 57 G N -0.495 108.309 108.800 0.006 0.000 2.147 57 G HA2 -0.249 3.721 3.960 0.017 0.000 0.128 57 G HA3 -0.249 3.723 3.960 0.020 0.000 0.128 57 G C -0.286 174.635 174.900 0.035 0.000 1.026 57 G CA -0.293 44.818 45.100 0.019 0.000 0.693 57 G HN 0.293 8.476 8.290 -0.001 0.107 0.499 58 S N 0.356 116.077 115.700 0.035 0.000 2.606 58 S HA 0.011 4.527 4.470 0.076 0.000 0.257 58 S C 0.271 174.925 174.600 0.090 0.000 1.327 58 S CA 0.634 58.873 58.200 0.065 0.000 0.984 58 S CB 1.084 64.313 63.200 0.048 0.000 0.941 58 S HN -0.247 8.074 8.310 0.018 0.000 0.576 59 E N -1.661 118.631 120.200 0.154 0.000 2.451 59 E HA 0.157 4.586 4.350 0.131 0.000 0.194 59 E C -0.674 176.054 176.600 0.212 0.000 1.027 59 E CA -0.375 56.132 56.400 0.179 0.000 0.914 59 E CB -0.351 29.475 29.700 0.210 0.000 1.054 59 E HN 0.243 8.717 8.360 0.191 0.000 0.461 60 I N -4.846 115.841 120.570 0.195 0.000 2.474 60 I HA -0.025 4.367 4.170 0.370 0.000 0.287 60 I C -0.793 175.360 176.117 0.060 0.000 1.048 60 I CA -0.354 61.063 61.300 0.195 0.000 1.383 60 I CB 0.510 38.561 38.000 0.085 0.000 1.412 60 I HN -0.729 7.494 8.210 0.147 0.075 0.531 61 R N 4.981 125.519 120.500 0.062 0.000 2.698 61 R HA 0.361 4.667 4.340 -0.056 0.000 0.275 61 R C -1.709 174.610 176.300 0.032 0.000 1.001 61 R CA -1.383 54.700 56.100 -0.028 0.000 0.896 61 R CB 4.329 34.531 30.300 -0.164 0.000 1.218 61 R HN -0.174 8.198 8.270 0.169 0.000 0.462 62 L N 0.262 121.477 121.223 -0.014 0.000 2.304 62 L HA 0.398 4.970 4.340 0.124 -0.157 0.268 62 L C -1.985 174.944 176.870 0.099 0.000 1.010 62 L CA -1.123 53.748 54.840 0.051 0.000 0.813 62 L CB 2.394 44.406 42.059 -0.077 0.000 1.315 62 L HN 0.381 8.567 8.230 -0.073 0.000 0.445 63 A N -3.164 119.784 122.820 0.214 0.000 2.581 63 A HA 0.852 5.491 4.320 0.184 -0.209 0.290 63 A C -1.977 175.685 177.584 0.131 0.000 1.119 63 A CA -0.958 51.186 52.037 0.178 0.000 0.670 63 A CB 3.567 22.622 19.000 0.091 0.000 1.280 63 A HN 0.149 8.390 8.150 0.262 0.066 0.425 64 K N -2.329 118.098 120.400 0.045 0.000 2.536 64 K HA 0.634 5.067 4.320 -0.163 -0.210 0.269 64 K C -2.178 174.419 176.600 -0.005 0.000 0.965 64 K CA -0.918 55.335 56.287 -0.056 0.000 0.860 64 K CB 5.168 37.571 32.500 -0.162 0.000 1.423 64 K HN -0.104 8.188 8.250 0.070 0.000 0.438 65 V N 0.084 119.963 119.914 -0.058 0.000 2.962 65 V HA 0.257 4.281 4.120 -0.160 0.000 0.313 65 V C -2.155 173.641 176.094 -0.497 0.000 1.099 65 V CA -3.048 59.100 62.300 -0.254 0.000 0.971 65 V CB 4.396 35.891 31.823 -0.547 0.000 1.028 65 V HN 0.934 9.126 8.190 0.003 0.000 0.430 66 D N 5.197 125.309 120.400 -0.480 0.000 2.479 66 D HA 0.368 4.410 4.640 -1.237 -0.144 0.218 66 D C 0.759 176.816 176.300 -0.405 0.000 1.131 66 D CA -0.497 53.097 54.000 -0.676 0.000 0.916 66 D CB -0.267 40.281 40.800 -0.420 0.000 1.022 66 D HN -0.309 8.248 8.370 -0.289 -0.361 0.515 67 A N 5.994 128.541 122.820 -0.455 0.000 2.042 67 A HA -0.386 3.937 4.320 0.005 0.000 0.222 67 A C 0.988 178.555 177.584 -0.027 0.000 1.167 67 A CA 3.406 55.350 52.037 -0.154 0.000 0.649 67 A CB -0.269 18.537 19.000 -0.324 0.000 0.809 67 A HN 0.828 8.452 8.150 -0.724 0.091 0.457 68 T N -5.587 108.918 114.554 -0.082 0.000 3.014 68 T HA -0.190 4.226 4.350 0.111 0.000 0.263 68 T C 0.961 175.654 174.700 -0.010 0.000 1.078 68 T CA 2.198 64.318 62.100 0.034 0.000 1.135 68 T CB -0.088 68.823 68.868 0.072 0.000 0.895 68 T HN -0.265 7.789 8.240 -0.242 0.042 0.480 69 E N 1.244 121.400 120.200 -0.074 0.000 2.024 69 E HA -0.110 4.221 4.350 -0.031 0.000 0.190 69 E C 1.312 177.894 176.600 -0.031 0.000 0.974 69 E CA 1.922 58.289 56.400 -0.054 0.000 0.810 69 E CB 0.847 30.491 29.700 -0.092 0.000 0.775 69 E HN -0.076 8.035 8.360 -0.144 0.162 0.453 70 E N -2.137 118.040 120.200 -0.039 0.000 2.022 70 E HA -0.097 4.250 4.350 -0.005 0.000 0.190 70 E C -0.043 176.566 176.600 0.016 0.000 0.973 70 E CA 1.420 57.815 56.400 -0.008 0.000 0.816 70 E CB 0.291 29.985 29.700 -0.010 0.000 0.781 70 E HN -0.356 7.960 8.360 -0.074 0.000 0.456 71 S N -4.821 110.903 115.700 0.039 0.000 3.358 71 S HA -0.282 4.264 4.470 0.109 -0.010 0.309 71 S C -0.200 174.429 174.600 0.048 0.000 1.247 71 S CA 1.522 59.764 58.200 0.070 0.000 0.961 71 S CB -0.500 62.740 63.200 0.066 0.000 1.074 71 S HN 0.172 8.503 8.310 0.035 0.000 0.625 72 D N -2.320 118.097 120.400 0.028 0.000 2.379 72 D HA 0.105 4.749 4.640 0.007 0.000 0.218 72 D C 1.101 177.381 176.300 -0.033 0.000 1.006 72 D CA 1.784 55.784 54.000 0.001 0.000 0.893 72 D CB 0.447 41.242 40.800 -0.007 0.000 1.019 72 D HN 0.037 8.367 8.370 0.030 0.058 0.503 73 L N -1.254 119.937 121.223 -0.053 0.000 2.416 73 L HA 0.091 4.288 4.340 -0.238 0.000 0.216 73 L C 1.378 178.143 176.870 -0.175 0.000 1.098 73 L CA 1.401 56.120 54.840 -0.201 0.000 0.840 73 L CB -0.255 41.601 42.059 -0.339 0.000 0.981 73 L HN -0.451 7.781 8.230 0.003 0.000 0.462 74 A N -1.068 121.729 122.820 -0.038 0.000 1.898 74 A HA -0.153 3.919 4.320 -0.414 0.000 0.214 74 A C 2.098 179.675 177.584 -0.012 0.000 1.183 74 A CA 3.122 55.096 52.037 -0.104 0.000 0.622 74 A CB -0.701 18.371 19.000 0.120 0.000 0.824 74 A HN 0.033 8.220 8.150 0.062 0.000 0.444 75 Q N -3.614 116.203 119.800 0.028 0.000 2.167 75 Q HA -0.349 4.012 4.340 0.035 0.000 0.202 75 Q C 1.968 177.989 176.000 0.035 0.000 0.970 75 Q CA 2.754 58.576 55.803 0.033 0.000 0.855 75 Q CB -0.366 28.391 28.738 0.032 0.000 0.911 75 Q HN 0.167 8.458 8.270 0.035 0.000 0.438 76 Q N -1.555 118.273 119.800 0.048 0.000 2.083 76 Q HA -0.202 4.163 4.340 0.042 0.000 0.198 76 Q C 2.344 178.427 176.000 0.137 0.000 0.969 76 Q CA 2.228 58.079 55.803 0.081 0.000 0.838 76 Q CB 0.134 28.925 28.738 0.090 0.000 0.900 76 Q HN -0.231 8.035 8.270 0.027 0.020 0.436 77 Y N -2.578 117.653 120.300 -0.114 0.000 2.457 77 Y HA -0.220 4.295 4.550 -0.058 0.000 0.292 77 Y C 0.734 176.583 175.900 -0.085 0.000 1.125 77 Y CA 0.813 58.851 58.100 -0.102 0.000 1.254 77 Y CB 0.637 38.986 38.460 -0.184 0.000 1.012 77 Y HN -0.611 7.827 8.280 0.264 0.000 0.555 78 G N 0.436 109.272 108.800 0.060 0.000 2.326 78 G HA2 -0.324 3.642 3.960 0.010 0.000 0.286 78 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.286 78 G C 0.438 175.340 174.900 0.004 0.000 1.096 78 G CA -0.059 45.049 45.100 0.013 0.000 1.003 78 G HN -0.466 7.735 8.290 0.070 0.131 0.503 79 V N -1.869 118.041 119.914 -0.007 0.000 3.524 79 V HA -0.182 3.930 4.120 -0.014 0.000 0.303 79 V C -0.509 175.572 176.094 -0.022 0.000 1.130 79 V CA 0.317 62.608 62.300 -0.016 0.000 1.225 79 V CB 0.068 31.893 31.823 0.003 0.000 1.056 79 V HN -0.510 7.673 8.190 -0.011 0.000 0.495 80 R N 1.457 121.944 120.500 -0.022 0.000 2.816 80 R HA 0.136 4.446 4.340 -0.050 0.000 0.382 80 R C -0.561 175.690 176.300 -0.081 0.000 1.140 80 R CA -0.762 55.313 56.100 -0.042 0.000 1.050 80 R CB -0.430 29.862 30.300 -0.013 0.000 1.396 80 R HN 0.362 8.635 8.270 0.005 0.000 0.583 81 G N -1.609 107.073 108.800 -0.196 0.000 2.662 81 G HA2 -0.319 3.295 3.960 -0.576 0.000 0.686 81 G HA3 -0.319 3.544 3.960 -0.160 0.000 0.686 81 G C -2.648 172.114 174.900 -0.231 0.000 1.271 81 G CA -0.579 44.324 45.100 -0.327 0.000 0.816 81 G HN -0.517 7.585 8.290 -0.220 0.056 0.608 82 Y N 0.060 120.438 120.300 0.131 0.000 2.453 82 Y HA 0.387 5.066 4.550 0.084 -0.079 0.326 82 Y C -0.829 175.098 175.900 0.045 0.000 1.186 82 Y CA -3.978 54.162 58.100 0.067 0.000 1.200 82 Y CB 0.224 38.665 38.460 -0.031 0.000 1.247 82 Y HN -0.004 8.095 8.280 -0.302 0.000 0.482 83 P HA 0.131 4.720 4.420 0.282 0.000 0.282 83 P C -1.344 176.084 177.300 0.214 0.000 1.249 83 P CA -1.027 62.197 63.100 0.206 0.000 0.806 83 P CB 0.863 32.598 31.700 0.058 0.000 0.984 84 T N 4.516 119.238 114.554 0.280 0.000 2.934 84 T HA 0.271 4.730 4.350 0.181 0.000 0.328 84 T C -1.442 173.415 174.700 0.262 0.000 1.068 84 T CA -1.208 61.049 62.100 0.262 0.000 1.018 84 T CB 1.016 70.088 68.868 0.342 0.000 1.009 84 T HN 0.078 8.504 8.240 0.310 0.000 0.471 85 I N 6.918 127.574 120.570 0.144 0.000 2.499 85 I HA 0.078 4.411 4.170 0.106 -0.099 0.296 85 I C -0.918 175.280 176.117 0.134 0.000 0.992 85 I CA -0.502 60.862 61.300 0.107 0.000 1.297 85 I CB 1.378 39.376 38.000 -0.003 0.000 1.410 85 I HN 0.662 8.935 8.210 0.105 0.000 0.507 86 K N 3.510 123.979 120.400 0.115 0.000 2.502 86 K HA 0.432 4.733 4.320 -0.033 0.000 0.257 86 K C -2.385 174.130 176.600 -0.143 0.000 0.938 86 K CA -0.864 55.399 56.287 -0.040 0.000 0.819 86 K CB 4.821 37.306 32.500 -0.024 0.000 1.333 86 K HN 0.916 9.132 8.250 0.120 0.106 0.434 87 F N 4.248 123.937 119.950 -0.434 0.000 2.467 87 F HA 0.442 4.840 4.527 -0.216 0.000 0.336 87 F C -2.612 172.979 175.800 -0.348 0.000 1.123 87 F CA -3.035 54.770 58.000 -0.325 0.000 0.964 87 F CB 2.950 41.789 39.000 -0.268 0.000 1.136 87 F HN -0.107 8.095 8.300 -0.162 0.000 0.447 88 F N 7.400 127.190 119.950 -0.267 0.000 2.450 88 F HA 0.424 4.790 4.527 -0.269 0.000 0.332 88 F C -1.294 174.146 175.800 -0.600 0.000 1.093 88 F CA -1.753 56.034 58.000 -0.355 0.000 1.003 88 F CB 3.011 41.915 39.000 -0.161 0.000 1.151 88 F HN 0.670 8.969 8.300 -0.001 0.000 0.474 89 R N 2.376 122.749 120.500 -0.211 0.000 2.287 89 R HA 0.259 4.654 4.340 -0.194 -0.172 0.316 89 R C -0.801 175.454 176.300 -0.075 0.000 1.050 89 R CA -1.203 54.787 56.100 -0.184 0.000 0.983 89 R CB 0.033 30.248 30.300 -0.143 0.000 1.140 89 R HN 0.346 8.592 8.270 -0.039 0.000 0.528 90 N N 3.552 122.208 118.700 -0.073 0.000 2.727 90 N HA -0.430 4.319 4.740 -0.075 -0.054 0.249 90 N C -0.325 175.145 175.510 -0.068 0.000 1.048 90 N CA 0.934 53.938 53.050 -0.077 0.000 0.714 90 N CB -0.679 37.752 38.487 -0.093 0.000 0.959 90 N HN 0.858 9.072 8.380 -0.058 0.131 0.544 91 G N -5.408 103.344 108.800 -0.081 0.000 3.273 91 G HA2 -0.354 3.467 3.960 -0.231 0.000 0.325 91 G HA3 -0.354 3.540 3.960 -0.109 0.000 0.325 91 G C -1.494 173.370 174.900 -0.059 0.000 0.960 91 G CA 0.258 45.284 45.100 -0.122 0.000 0.808 91 G HN -0.472 7.772 8.290 -0.065 0.008 0.387 92 D N 2.411 122.793 120.400 -0.030 0.000 2.725 92 D HA -0.086 4.573 4.640 0.030 0.000 0.269 92 D C 0.906 177.240 176.300 0.056 0.000 1.018 92 D CA 0.239 54.269 54.000 0.050 0.000 0.956 92 D CB 1.130 42.020 40.800 0.150 0.000 1.141 92 D HN -0.077 8.237 8.370 -0.092 0.000 0.478 93 T N -3.482 111.118 114.554 0.078 0.000 3.549 93 T HA -0.427 4.045 4.350 0.203 0.000 0.398 93 T C -0.984 173.758 174.700 0.071 0.000 0.766 93 T CA 1.244 63.411 62.100 0.112 0.000 2.007 93 T CB -2.676 66.237 68.868 0.076 0.000 1.727 93 T HN 0.159 8.426 8.240 0.045 0.000 0.693 94 A N 1.886 124.753 122.820 0.079 0.000 1.920 94 A HA 0.029 4.348 4.320 -0.002 0.000 0.204 94 A C -1.254 176.352 177.584 0.037 0.000 1.850 94 A CA 0.202 52.258 52.037 0.032 0.000 1.593 94 A CB 1.399 20.420 19.000 0.034 0.000 1.470 94 A HN 0.032 8.267 8.150 0.143 0.000 0.377 95 S N -0.664 115.084 115.700 0.079 0.000 2.440 95 S HA 0.278 4.784 4.470 0.060 0.000 0.142 95 S C -2.761 171.910 174.600 0.119 0.000 1.578 95 S CA -1.319 56.928 58.200 0.079 0.000 1.260 95 S CB 0.916 64.150 63.200 0.056 0.000 1.407 95 S HN -0.212 8.428 8.310 0.100 -0.270 0.392 96 P HA 0.132 4.647 4.420 0.159 0.000 0.275 96 P C -1.418 175.935 177.300 0.088 0.000 1.266 96 P CA -0.191 63.012 63.100 0.172 0.000 0.793 96 P CB 1.195 33.073 31.700 0.297 0.000 1.074 97 K N -1.588 118.841 120.400 0.048 0.000 2.132 97 K HA 0.334 4.723 4.320 0.114 0.000 0.241 97 K C -1.194 175.396 176.600 -0.015 0.000 1.000 97 K CA -1.004 55.336 56.287 0.087 0.000 0.911 97 K CB 1.876 34.521 32.500 0.241 0.000 1.093 97 K HN -0.100 8.140 8.250 -0.017 0.000 0.460 98 E N -0.425 119.746 120.200 -0.049 0.000 2.238 98 E HA 0.187 4.494 4.350 -0.071 0.000 0.267 98 E C -1.505 174.921 176.600 -0.290 0.000 0.887 98 E CA -1.562 54.782 56.400 -0.094 0.000 0.769 98 E CB 2.606 32.311 29.700 0.009 0.000 1.187 98 E HN 0.092 8.466 8.360 0.023 0.000 0.416 99 Y N 5.077 125.150 120.300 -0.378 0.000 2.436 99 Y HA -0.072 3.797 4.550 -1.136 0.000 0.336 99 Y C -0.037 175.725 175.900 -0.230 0.000 1.049 99 Y CA 0.705 58.464 58.100 -0.569 0.000 1.294 99 Y CB 0.751 38.947 38.460 -0.441 0.000 1.179 99 Y HN 0.077 8.339 8.280 -0.029 0.000 0.520 100 T N 2.694 117.297 114.554 0.082 0.000 3.244 100 T HA 0.062 4.493 4.350 0.136 0.000 0.254 100 T C -0.251 174.585 174.700 0.227 0.000 1.024 100 T CA -0.711 61.504 62.100 0.191 0.000 0.920 100 T CB -0.326 68.696 68.868 0.256 0.000 1.042 100 T HN 0.117 8.327 8.240 -0.049 0.000 0.572 101 A N 0.860 123.845 122.820 0.276 0.000 3.540 101 A HA 0.167 4.591 4.320 0.173 0.000 0.180 101 A C -0.809 176.810 177.584 0.057 0.000 1.231 101 A CA -0.864 51.290 52.037 0.195 0.000 0.873 101 A CB 1.768 20.947 19.000 0.298 0.000 1.548 101 A HN -0.646 7.627 8.150 0.369 0.098 0.570 102 G N -2.037 106.761 108.800 -0.004 0.000 2.508 102 G HA2 -0.034 3.858 3.960 -0.114 0.000 0.232 102 G HA3 -0.034 3.915 3.960 -0.019 0.000 0.232 102 G C -1.313 173.579 174.900 -0.014 0.000 1.450 102 G CA -0.350 44.723 45.100 -0.044 0.000 0.923 102 G HN -0.036 8.398 8.290 0.013 -0.136 0.559 103 R N -1.072 119.415 120.500 -0.022 0.000 2.871 103 R HA 0.064 4.398 4.340 -0.010 0.000 0.176 103 R C -1.334 174.952 176.300 -0.024 0.000 0.830 103 R CA 0.542 56.635 56.100 -0.011 0.000 1.160 103 R CB 2.206 32.513 30.300 0.012 0.000 1.614 103 R HN 0.101 8.349 8.270 -0.037 0.000 0.596 104 E N -5.457 114.728 120.200 -0.025 0.000 2.432 104 E HA 0.210 4.716 4.350 -0.032 -0.175 0.279 104 E C -1.592 174.990 176.600 -0.030 0.000 1.099 104 E CA -0.851 55.533 56.400 -0.027 0.000 0.859 104 E CB 1.182 30.872 29.700 -0.017 0.000 1.402 104 E HN -0.779 7.568 8.360 -0.022 0.000 0.451 105 A N -2.095 120.705 122.820 -0.033 0.000 1.948 105 A HA -0.285 4.127 4.320 -0.056 -0.125 0.220 105 A C 1.508 179.077 177.584 -0.026 0.000 1.177 105 A CA 3.235 55.246 52.037 -0.044 0.000 0.636 105 A CB -0.341 18.626 19.000 -0.055 0.000 0.815 105 A HN 0.462 8.593 8.150 -0.031 0.000 0.449 106 D N -2.085 118.307 120.400 -0.014 0.000 2.116 106 D HA -0.377 4.261 4.640 -0.002 0.000 0.193 106 D C 2.176 178.499 176.300 0.039 0.000 0.998 106 D CA 3.685 57.688 54.000 0.005 0.000 0.836 106 D CB -0.713 40.089 40.800 0.004 0.000 0.951 106 D HN 0.214 8.565 8.370 -0.017 0.009 0.449 107 D N -1.355 119.072 120.400 0.046 0.000 2.221 107 D HA -0.197 4.530 4.640 0.146 0.000 0.204 107 D C 2.307 178.713 176.300 0.177 0.000 0.982 107 D CA 3.195 57.262 54.000 0.112 0.000 0.857 107 D CB -0.020 40.819 40.800 0.064 0.000 0.934 107 D HN -0.436 7.947 8.370 0.022 0.000 0.475 108 I N -1.351 119.256 120.570 0.061 0.000 2.400 108 I HA -0.218 3.987 4.170 0.058 0.000 0.248 108 I C 2.051 178.268 176.117 0.168 0.000 1.109 108 I CA 1.302 62.644 61.300 0.069 0.000 1.425 108 I CB -0.359 37.599 38.000 -0.070 0.000 1.094 108 I HN -0.176 7.864 8.210 0.010 0.175 0.425 109 V N 0.949 120.907 119.914 0.074 0.000 2.591 109 V HA -0.492 3.641 4.120 0.021 0.000 0.249 109 V C 1.638 177.766 176.094 0.056 0.000 1.053 109 V CA 4.436 66.759 62.300 0.038 0.000 1.068 109 V CB -0.359 31.460 31.823 -0.006 0.000 0.689 109 V HN 0.137 8.274 8.190 0.039 0.077 0.462 110 N N 0.429 119.180 118.700 0.086 0.000 2.069 110 N HA -0.347 4.395 4.740 0.002 0.000 0.191 110 N C 2.138 177.674 175.510 0.044 0.000 1.031 110 N CA 4.066 57.149 53.050 0.055 0.000 0.852 110 N CB 0.028 38.568 38.487 0.087 0.000 1.018 110 N HN 0.422 8.752 8.380 0.096 0.108 0.423 111 W N -0.854 120.433 121.300 -0.022 0.000 2.436 111 W HA -0.242 4.314 4.660 -0.173 0.000 0.284 111 W C 1.524 177.894 176.519 -0.248 0.000 1.225 111 W CA 3.125 60.368 57.345 -0.170 0.000 1.271 111 W CB 0.294 29.562 29.460 -0.321 0.000 1.114 111 W HN -0.809 7.617 8.180 0.410 0.000 0.559 112 L N -2.660 118.621 121.223 0.095 0.000 2.156 112 L HA -0.302 3.936 4.340 -0.171 0.000 0.208 112 L C 2.182 178.969 176.870 -0.138 0.000 1.095 112 L CA 2.144 56.934 54.840 -0.083 0.000 0.770 112 L CB -0.620 41.405 42.059 -0.056 0.000 0.914 112 L HN -0.628 7.609 8.230 0.183 0.102 0.439 113 K N -0.209 120.132 120.400 -0.098 0.000 2.147 113 K HA -0.268 3.991 4.320 -0.102 0.000 0.205 113 K C 1.844 178.355 176.600 -0.148 0.000 1.049 113 K CA 2.959 59.180 56.287 -0.109 0.000 0.936 113 K CB -0.209 32.244 32.500 -0.078 0.000 0.722 113 K HN 0.417 8.437 8.250 -0.052 0.199 0.446 114 K N -3.302 116.973 120.400 -0.207 0.000 2.281 114 K HA -0.237 3.959 4.320 -0.206 0.000 0.203 114 K C 1.687 178.166 176.600 -0.201 0.000 1.046 114 K CA 1.946 58.082 56.287 -0.251 0.000 0.938 114 K CB -0.061 32.170 32.500 -0.449 0.000 0.737 114 K HN -0.722 7.380 8.250 -0.219 0.017 0.458 115 R N -2.646 117.734 120.500 -0.200 0.000 2.225 115 R HA 0.071 4.352 4.340 -0.099 0.000 0.194 115 R C 1.216 177.424 176.300 -0.153 0.000 0.957 115 R CA 1.481 57.478 56.100 -0.171 0.000 1.042 115 R CB 0.841 30.975 30.300 -0.276 0.000 1.004 115 R HN -0.430 7.540 8.270 -0.220 0.169 0.509 116 T N -3.144 111.314 114.554 -0.161 0.000 3.348 116 T HA 0.046 4.366 4.350 -0.051 0.000 0.233 116 T C 0.308 174.972 174.700 -0.060 0.000 0.960 116 T CA -0.809 61.236 62.100 -0.092 0.000 1.343 116 T CB 1.229 70.033 68.868 -0.106 0.000 1.068 116 T HN -0.591 7.440 8.240 -0.179 0.102 0.410 117 G N 2.847 111.606 108.800 -0.068 0.000 2.901 117 G HA2 -0.285 3.642 3.960 -0.055 0.000 0.654 117 G HA3 -0.285 3.642 3.960 -0.054 0.000 0.654 117 G C -1.693 173.187 174.900 -0.033 0.000 1.550 117 G CA -0.369 44.700 45.100 -0.052 0.000 0.978 117 G HN -0.200 8.040 8.290 -0.083 0.000 0.566 118 P HA -0.139 4.272 4.420 -0.016 0.000 0.213 118 P C 0.258 177.550 177.300 -0.013 0.000 1.169 118 P CA 0.502 63.590 63.100 -0.019 0.000 0.885 118 P CB 0.501 32.190 31.700 -0.019 0.000 0.779 119 A N -0.874 121.937 122.820 -0.016 0.000 2.799 119 A HA -0.209 4.103 4.320 -0.013 0.000 0.287 119 A C 0.448 178.028 177.584 -0.007 0.000 1.484 119 A CA -0.078 51.952 52.037 -0.011 0.000 0.813 119 A CB -1.389 17.606 19.000 -0.009 0.000 1.009 119 A HN -0.017 8.121 8.150 -0.020 0.000 0.545 120 A N 0.000 122.816 122.820 -0.007 0.000 2.254 120 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 120 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 120 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 120 A HN 0.000 8.117 8.150 -0.010 0.027 0.486