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 2ko7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGSMTVVTT ESGLKYEDLT EGSGAEARAG QTVSVHYTGW LTDGQKFDSS DATA SEQUENCE KDRNDPFAFV LGGGMVIKGW DEGVQGMKVG GVRRLTIPPQ LGYGARGAGG DATA SEQUENCE VIPPNATLVF EVELLDV 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 3.933 3.960 -0.045 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 2 P HA 0.073 4.477 4.420 -0.027 0.000 0.271 2 P C -0.228 177.058 177.300 -0.024 0.000 1.216 2 P CA 0.174 63.258 63.100 -0.027 0.000 0.771 2 P CB 0.273 31.959 31.700 -0.024 0.000 0.864 3 G N 3.296 112.083 108.800 -0.021 0.000 2.286 3 G HA2 -0.070 3.880 3.960 -0.016 0.000 0.118 3 G HA3 -0.070 3.878 3.960 -0.020 0.000 0.118 3 G C -1.287 173.603 174.900 -0.017 0.000 1.267 3 G CA -0.364 44.725 45.100 -0.018 0.000 1.171 3 G HN 0.085 8.363 8.290 -0.020 0.000 0.465 4 S N 0.295 115.985 115.700 -0.018 0.000 2.776 4 S HA 0.223 4.685 4.470 -0.014 0.000 0.306 4 S C -1.191 173.397 174.600 -0.020 0.000 1.114 4 S CA -0.428 57.762 58.200 -0.016 0.000 0.973 4 S CB 0.967 64.158 63.200 -0.015 0.000 1.250 4 S HN 0.116 8.414 8.310 -0.019 0.000 0.549 5 M N -1.607 117.981 119.600 -0.020 0.000 2.490 5 M HA 0.176 4.640 4.480 -0.027 0.000 0.286 5 M C -1.581 174.702 176.300 -0.029 0.000 1.185 5 M CA -0.510 54.776 55.300 -0.024 0.000 0.912 5 M CB 2.273 34.862 32.600 -0.019 0.000 1.744 5 M HN -0.333 7.946 8.290 -0.019 0.000 0.494 6 T N 1.811 116.345 114.554 -0.032 0.000 3.945 6 T HA 0.103 4.428 4.350 -0.041 0.000 0.306 6 T C -0.911 173.752 174.700 -0.061 0.000 1.475 6 T CA -0.351 61.724 62.100 -0.041 0.000 1.177 6 T CB -1.478 67.370 68.868 -0.034 0.000 1.272 6 T HN 0.199 8.421 8.240 -0.030 0.000 0.930 7 V N 4.386 124.255 119.914 -0.075 0.000 2.638 7 V HA 0.332 4.611 4.120 -0.157 -0.252 0.306 7 V C -1.526 174.461 176.094 -0.177 0.000 1.052 7 V CA -1.961 60.264 62.300 -0.124 0.000 0.885 7 V CB 3.693 35.474 31.823 -0.070 0.000 0.999 7 V HN -0.394 7.718 8.190 -0.060 0.042 0.424 8 V N 9.818 129.519 119.914 -0.355 0.000 2.530 8 V HA 0.112 4.115 4.120 -0.194 0.000 0.282 8 V C -1.044 174.905 176.094 -0.241 0.000 1.048 8 V CA 0.175 62.257 62.300 -0.363 0.000 0.997 8 V CB 0.629 32.076 31.823 -0.627 0.000 0.987 8 V HN 0.057 8.090 8.190 -0.493 -0.138 0.477 9 T N 7.606 122.120 114.554 -0.066 0.000 2.925 9 T HA 0.336 4.819 4.350 0.039 -0.110 0.285 9 T C -0.629 174.122 174.700 0.084 0.000 1.021 9 T CA -0.988 61.126 62.100 0.023 0.000 1.042 9 T CB 1.761 70.641 68.868 0.019 0.000 1.037 9 T HN 0.112 8.319 8.240 -0.055 0.000 0.481 10 T N 0.818 115.438 114.554 0.109 0.000 2.922 10 T HA 0.315 4.735 4.350 0.116 0.000 0.281 10 T C 0.222 174.964 174.700 0.070 0.000 1.005 10 T CA -2.674 59.491 62.100 0.108 0.000 0.982 10 T CB 1.845 70.785 68.868 0.119 0.000 1.158 10 T HN 0.217 8.520 8.240 0.105 0.000 0.566 11 E N -0.468 119.768 120.200 0.059 0.000 2.204 11 E HA -0.218 4.157 4.350 0.041 0.000 0.194 11 E C 0.852 177.478 176.600 0.043 0.000 0.989 11 E CA 2.144 58.571 56.400 0.045 0.000 0.824 11 E CB -0.017 29.706 29.700 0.038 0.000 0.756 11 E HN 0.383 8.781 8.360 0.062 0.000 0.477 12 S N -3.415 112.315 115.700 0.049 0.000 2.387 12 S HA -0.135 4.359 4.470 0.041 0.000 0.226 12 S C 0.661 175.291 174.600 0.051 0.000 1.026 12 S CA 1.349 59.578 58.200 0.048 0.000 0.972 12 S CB 0.445 63.676 63.200 0.051 0.000 0.814 12 S HN -0.211 8.100 8.310 0.056 0.032 0.477 13 G N -0.848 107.987 108.800 0.058 0.000 2.905 13 G HA2 -0.262 3.728 3.960 0.051 0.000 0.196 13 G HA3 -0.262 3.731 3.960 0.055 0.000 0.196 13 G C -1.779 173.163 174.900 0.069 0.000 1.044 13 G CA -0.407 44.727 45.100 0.057 0.000 0.778 13 G HN -0.798 7.530 8.290 0.065 0.000 0.474 14 L N 2.114 123.386 121.223 0.082 0.000 2.461 14 L HA 0.201 4.767 4.340 0.095 -0.169 0.272 14 L C -1.271 175.670 176.870 0.118 0.000 1.197 14 L CA 0.526 55.425 54.840 0.099 0.000 0.836 14 L CB 1.099 43.220 42.059 0.103 0.000 1.105 14 L HN -0.324 7.953 8.230 0.078 0.000 0.477 15 K N 0.909 121.380 120.400 0.119 0.000 2.313 15 K HA 0.766 5.263 4.320 0.121 -0.103 0.235 15 K C -0.688 176.021 176.600 0.183 0.000 1.035 15 K CA -1.837 54.514 56.287 0.107 0.000 0.868 15 K CB 3.052 35.570 32.500 0.030 0.000 1.232 15 K HN -0.129 8.079 8.250 0.113 0.110 0.459 16 Y N -3.766 116.563 120.300 0.048 0.000 2.571 16 Y HA 0.814 5.599 4.550 0.050 -0.205 0.341 16 Y C -2.732 173.198 175.900 0.049 0.000 1.076 16 Y CA -1.877 56.250 58.100 0.045 0.000 1.029 16 Y CB 4.126 42.605 38.460 0.033 0.000 1.308 16 Y HN 0.733 8.884 8.280 -0.216 0.000 0.461 17 E N 1.363 121.657 120.200 0.157 0.000 2.313 17 E HA 0.228 4.569 4.350 -0.016 0.000 0.280 17 E C -2.351 174.341 176.600 0.154 0.000 0.898 17 E CA -1.847 54.599 56.400 0.076 0.000 0.803 17 E CB 3.534 33.254 29.700 0.034 0.000 1.286 17 E HN 0.143 8.650 8.360 0.244 0.000 0.401 18 D N 5.494 125.990 120.400 0.160 0.000 2.493 18 D HA -0.213 4.508 4.640 0.134 0.000 0.240 18 D C -1.100 175.258 176.300 0.098 0.000 1.142 18 D CA 1.297 55.374 54.000 0.129 0.000 0.872 18 D CB -0.110 40.758 40.800 0.113 0.000 1.173 18 D HN 0.291 8.759 8.370 0.163 0.000 0.467 19 L N 2.241 123.520 121.223 0.093 0.000 2.730 19 L HA 0.272 4.665 4.340 0.088 0.000 0.236 19 L C 0.097 177.008 176.870 0.068 0.000 1.061 19 L CA 0.347 55.242 54.840 0.092 0.000 0.898 19 L CB 1.933 44.067 42.059 0.124 0.000 1.270 19 L HN 0.243 8.526 8.230 0.088 0.000 0.500 20 T N -1.771 112.818 114.554 0.059 0.000 3.193 20 T HA 0.167 4.542 4.350 0.042 0.000 0.332 20 T C -1.317 173.406 174.700 0.038 0.000 1.208 20 T CA -0.716 61.411 62.100 0.045 0.000 1.080 20 T CB 1.996 70.890 68.868 0.042 0.000 1.180 20 T HN -0.070 8.207 8.240 0.062 0.000 0.469 21 E N 6.399 126.618 120.200 0.032 0.000 2.425 21 E HA -0.091 4.276 4.350 0.028 0.000 0.258 21 E C 0.456 177.070 176.600 0.022 0.000 1.151 21 E CA 1.320 57.736 56.400 0.026 0.000 0.958 21 E CB 0.847 30.560 29.700 0.022 0.000 0.968 21 E HN 0.455 8.834 8.360 0.031 0.000 0.451 22 G N 0.067 108.877 108.800 0.017 0.000 2.675 22 G HA2 0.059 4.130 3.960 0.016 0.000 0.202 22 G HA3 0.059 4.057 3.960 0.013 -0.030 0.202 22 G C -0.472 174.434 174.900 0.009 0.000 1.252 22 G CA 0.338 45.446 45.100 0.014 0.000 0.627 22 G HN 0.217 8.517 8.290 0.016 0.000 0.921 23 S N -0.464 115.240 115.700 0.006 0.000 3.797 23 S HA -0.132 4.339 4.470 0.001 0.000 0.374 23 S C 0.308 174.908 174.600 0.001 0.000 0.970 23 S CA -0.071 58.130 58.200 0.003 0.000 1.177 23 S CB -0.555 62.648 63.200 0.005 0.000 0.891 23 S HN -0.322 7.992 8.310 0.006 0.000 0.491 24 G N 0.284 109.084 108.800 -0.001 0.000 2.694 24 G HA2 0.076 4.034 3.960 -0.002 0.000 0.212 24 G HA3 0.076 4.244 3.960 -0.002 -0.209 0.212 24 G C -2.008 172.887 174.900 -0.008 0.000 2.030 24 G CA 0.003 45.101 45.100 -0.003 0.000 0.731 24 G HN -0.114 8.175 8.290 -0.002 0.000 0.795 25 A N -0.106 122.707 122.820 -0.011 0.000 2.465 25 A HA 0.302 4.613 4.320 -0.015 0.000 0.292 25 A C -1.939 175.633 177.584 -0.020 0.000 1.041 25 A CA -0.499 51.528 52.037 -0.016 0.000 0.718 25 A CB 1.934 20.924 19.000 -0.017 0.000 1.266 25 A HN -0.411 7.842 8.150 -0.010 -0.109 0.403 26 E N 6.176 126.363 120.200 -0.023 0.000 2.376 26 E HA -0.022 4.539 4.350 -0.025 -0.226 0.266 26 E C -0.047 176.534 176.600 -0.031 0.000 1.009 26 E CA -0.189 56.195 56.400 -0.027 0.000 0.902 26 E CB 1.030 30.713 29.700 -0.029 0.000 0.972 26 E HN 0.327 8.674 8.360 -0.021 0.000 0.439 27 A N 6.663 129.462 122.820 -0.035 0.000 2.448 27 A HA -0.186 4.102 4.320 -0.055 0.000 0.239 27 A C -0.628 176.928 177.584 -0.047 0.000 1.080 27 A CA 0.843 52.851 52.037 -0.049 0.000 0.779 27 A CB 0.570 19.535 19.000 -0.059 0.000 1.026 27 A HN 0.124 8.256 8.150 -0.031 0.000 0.499 28 R N -1.190 119.275 120.500 -0.058 0.000 2.628 28 R HA 0.210 4.528 4.340 -0.037 0.000 0.288 28 R C -1.037 175.229 176.300 -0.057 0.000 0.980 28 R CA -1.573 54.499 56.100 -0.047 0.000 0.891 28 R CB 3.630 33.906 30.300 -0.041 0.000 1.188 28 R HN -0.436 7.930 8.270 -0.073 -0.139 0.450 29 A N 3.207 126.003 122.820 -0.040 0.000 2.545 29 A HA -0.269 3.932 4.320 -0.047 0.092 0.253 29 A C 0.127 177.686 177.584 -0.042 0.000 1.074 29 A CA 1.495 53.510 52.037 -0.037 0.000 0.760 29 A CB -0.860 18.131 19.000 -0.014 0.000 1.005 29 A HN 0.591 8.723 8.150 -0.029 0.000 0.506 30 G N 4.039 112.804 108.800 -0.058 0.000 2.316 30 G HA2 -0.266 3.668 3.960 -0.044 0.000 0.203 30 G HA3 -0.266 3.670 3.960 -0.041 0.000 0.203 30 G C -1.140 173.718 174.900 -0.072 0.000 0.999 30 G CA -0.339 44.730 45.100 -0.053 0.000 0.649 30 G HN 0.552 8.667 8.290 -0.074 0.130 0.489 31 Q N 1.623 121.367 119.800 -0.092 0.000 2.235 31 Q HA 0.274 4.563 4.340 -0.084 0.000 0.256 31 Q C -0.880 175.024 176.000 -0.160 0.000 0.951 31 Q CA -1.345 54.397 55.803 -0.102 0.000 0.890 31 Q CB 1.839 30.526 28.738 -0.085 0.000 1.279 31 Q HN -0.298 7.849 8.270 -0.093 0.067 0.444 32 T N 5.288 119.755 114.554 -0.146 0.000 2.845 32 T HA 0.554 4.919 4.350 -0.286 -0.187 0.288 32 T C -0.408 174.189 174.700 -0.172 0.000 0.980 32 T CA 0.609 62.596 62.100 -0.189 0.000 1.071 32 T CB 0.749 69.541 68.868 -0.126 0.000 0.941 32 T HN 0.165 8.340 8.240 -0.107 0.000 0.487 33 V N 0.289 120.068 119.914 -0.225 0.000 3.188 33 V HA 0.685 4.749 4.120 -0.093 0.000 0.305 33 V C -2.408 173.643 176.094 -0.072 0.000 1.232 33 V CA -2.985 59.234 62.300 -0.135 0.000 1.043 33 V CB 3.812 35.559 31.823 -0.127 0.000 1.068 33 V HN 0.814 8.792 8.190 -0.353 0.000 0.439 34 S N 1.416 117.107 115.700 -0.016 0.000 2.449 34 S HA 0.674 5.324 4.470 0.091 -0.125 0.310 34 S C -1.037 173.591 174.600 0.046 0.000 1.096 34 S CA -0.709 57.510 58.200 0.031 0.000 1.095 34 S CB 0.998 64.189 63.200 -0.014 0.000 1.007 34 S HN 0.131 8.424 8.310 -0.028 0.000 0.474 35 V N -0.653 119.337 119.914 0.128 0.000 3.130 35 V HA 0.772 5.044 4.120 0.037 -0.129 0.310 35 V C -2.229 173.908 176.094 0.072 0.000 1.158 35 V CA -3.367 58.994 62.300 0.101 0.000 1.029 35 V CB 3.853 35.775 31.823 0.166 0.000 1.057 35 V HN 0.950 9.172 8.190 0.245 0.114 0.436 36 H N 1.947 121.078 119.070 0.102 0.000 2.466 36 H HA 0.472 5.100 4.556 0.119 0.000 0.338 36 H C -1.404 173.891 175.328 -0.056 0.000 1.091 36 H CA -1.269 54.801 56.048 0.037 0.000 1.207 36 H CB 3.912 33.653 29.762 -0.036 0.000 1.466 36 H HN 0.306 8.543 8.280 0.130 0.121 0.493 37 Y N 1.807 122.069 120.300 -0.063 0.000 2.341 37 Y HA 0.932 5.513 4.550 -0.317 -0.221 0.338 37 Y C -1.367 174.409 175.900 -0.207 0.000 0.965 37 Y CA -3.106 54.849 58.100 -0.242 0.000 1.108 37 Y CB 1.733 39.919 38.460 -0.457 0.000 1.180 37 Y HN -0.204 8.103 8.280 0.046 0.000 0.458 38 T N 5.671 119.958 114.554 -0.445 0.000 2.842 38 T HA 0.261 4.351 4.350 -0.605 -0.103 0.308 38 T C 0.299 174.364 174.700 -1.058 0.000 1.041 38 T CA -0.958 60.697 62.100 -0.741 0.000 0.964 38 T CB 0.693 69.001 68.868 -0.935 0.000 0.972 38 T HN 0.094 8.046 8.240 -0.425 0.032 0.460 39 G N 5.819 114.019 108.800 -0.999 0.000 2.327 39 G HA2 -0.021 1.843 3.960 -3.492 0.000 0.278 39 G HA3 -0.021 3.013 3.960 -1.543 0.000 0.278 39 G C -1.688 172.882 174.900 -0.550 0.000 1.145 39 G CA 0.153 44.277 45.100 -1.627 0.000 1.097 39 G HN 0.383 8.191 8.290 -0.664 0.085 0.430 40 W N 4.333 125.328 121.300 -0.509 0.000 2.706 40 W HA 0.552 5.332 4.660 -0.021 -0.133 0.346 40 W C -1.469 175.082 176.519 0.054 0.000 1.071 40 W CA -2.937 54.350 57.345 -0.097 0.000 1.206 40 W CB 2.922 32.318 29.460 -0.106 0.000 1.413 40 W HN 0.895 8.539 8.180 -0.743 0.090 0.542 41 L N -1.089 120.282 121.223 0.247 0.000 2.376 41 L HA 0.333 4.707 4.340 0.057 0.000 0.267 41 L C 2.054 178.954 176.870 0.050 0.000 1.035 41 L CA -1.343 53.539 54.840 0.071 0.000 0.800 41 L CB 2.567 44.598 42.059 -0.047 0.000 1.290 41 L HN 0.523 8.877 8.230 0.205 0.000 0.462 42 T N -0.391 114.168 114.554 0.009 0.000 2.759 42 T HA -0.345 4.025 4.350 0.033 0.000 0.269 42 T C 0.830 175.519 174.700 -0.018 0.000 1.042 42 T CA 3.446 65.550 62.100 0.006 0.000 1.140 42 T CB 0.119 68.983 68.868 -0.008 0.000 0.864 42 T HN 0.821 9.049 8.240 -0.021 0.000 0.455 43 D N -1.692 118.686 120.400 -0.038 0.000 2.312 43 D HA -0.181 4.429 4.640 -0.050 0.000 0.211 43 D C 0.731 176.979 176.300 -0.087 0.000 0.964 43 D CA 0.706 54.673 54.000 -0.056 0.000 0.877 43 D CB 0.443 41.209 40.800 -0.056 0.000 0.924 43 D HN -0.345 7.985 8.370 -0.040 0.016 0.515 44 G N -1.748 106.992 108.800 -0.100 0.000 2.253 44 G HA2 -0.302 3.548 3.960 -0.239 0.000 0.209 44 G HA3 -0.302 3.518 3.960 -0.234 0.000 0.209 44 G C -1.347 173.387 174.900 -0.276 0.000 0.997 44 G CA -0.290 44.680 45.100 -0.217 0.000 0.640 44 G HN -0.476 7.600 8.290 -0.056 0.180 0.496 45 Q N -0.746 118.972 119.800 -0.137 0.000 2.364 45 Q HA -0.044 4.216 4.340 -0.134 0.000 0.267 45 Q C -1.599 174.415 176.000 0.022 0.000 0.999 45 Q CA -0.159 55.593 55.803 -0.085 0.000 0.886 45 Q CB 0.439 29.157 28.738 -0.034 0.000 1.243 45 Q HN -0.186 7.957 8.270 -0.097 0.070 0.415 46 K N 4.295 124.729 120.400 0.057 0.000 2.183 46 K HA 0.362 5.117 4.320 0.435 -0.174 0.274 46 K C -0.693 176.060 176.600 0.254 0.000 1.009 46 K CA -0.670 55.767 56.287 0.249 0.000 0.888 46 K CB 1.352 33.998 32.500 0.244 0.000 1.078 46 K HN 0.178 8.419 8.250 -0.014 0.000 0.459 47 F N 2.129 122.096 119.950 0.029 0.000 2.791 47 F HA 0.439 4.979 4.527 0.021 0.000 0.316 47 F C -1.451 174.364 175.800 0.026 0.000 1.134 47 F CA -1.333 56.680 58.000 0.021 0.000 1.222 47 F CB 1.016 40.032 39.000 0.026 0.000 1.034 47 F HN 0.408 8.903 8.300 0.324 0.000 0.516 48 D N 0.576 120.726 120.400 -0.417 0.000 2.711 48 D HA 0.020 4.519 4.640 -0.235 0.000 0.204 48 D C -2.478 173.624 176.300 -0.330 0.000 1.257 48 D CA 0.583 54.340 54.000 -0.405 0.000 0.808 48 D CB 2.647 43.087 40.800 -0.601 0.000 1.780 48 D HN -0.501 7.660 8.370 -0.246 0.061 0.537 49 S N 3.946 119.494 115.700 -0.254 0.000 2.575 49 S HA 0.476 4.705 4.470 -0.402 0.000 0.278 49 S C 1.127 175.546 174.600 -0.302 0.000 1.139 49 S CA -0.649 57.374 58.200 -0.294 0.000 0.954 49 S CB 3.655 66.752 63.200 -0.171 0.000 1.054 49 S HN -0.039 8.161 8.310 -0.183 0.000 0.483 50 S N 4.720 120.161 115.700 -0.431 0.000 2.469 50 S HA -0.192 4.251 4.470 -0.217 -0.104 0.238 50 S C 1.688 176.237 174.600 -0.086 0.000 0.998 50 S CA 2.360 60.408 58.200 -0.253 0.000 0.957 50 S CB -0.038 63.091 63.200 -0.118 0.000 0.764 50 S HN 0.528 8.511 8.310 -0.545 0.000 0.514 51 K N 1.245 121.561 120.400 -0.140 0.000 2.281 51 K HA -0.288 3.991 4.320 -0.069 0.000 0.203 51 K C 0.740 177.322 176.600 -0.030 0.000 1.046 51 K CA 2.220 58.457 56.287 -0.083 0.000 0.938 51 K CB -1.095 31.346 32.500 -0.099 0.000 0.737 51 K HN -0.251 7.815 8.250 -0.205 0.061 0.458 52 D N -1.765 118.617 120.400 -0.030 0.000 2.158 52 D HA -0.244 4.395 4.640 -0.003 0.000 0.197 52 D C 1.351 177.667 176.300 0.027 0.000 0.995 52 D CA 2.331 56.331 54.000 -0.000 0.000 0.846 52 D CB -0.172 40.630 40.800 0.003 0.000 0.941 52 D HN -0.426 7.866 8.370 -0.061 0.041 0.456 53 R N -1.787 118.742 120.500 0.048 0.000 2.254 53 R HA 0.049 4.424 4.340 0.059 0.000 0.193 53 R C -0.876 175.467 176.300 0.073 0.000 0.929 53 R CA -0.798 55.345 56.100 0.071 0.000 1.038 53 R CB 1.634 32.000 30.300 0.110 0.000 1.009 53 R HN -0.381 7.792 8.270 0.045 0.124 0.512 54 N N -0.964 117.779 118.700 0.071 0.000 2.663 54 N HA -0.395 4.382 4.740 0.061 0.000 0.263 54 N C -1.924 173.656 175.510 0.117 0.000 1.109 54 N CA 1.123 54.218 53.050 0.075 0.000 0.701 54 N CB -1.210 37.305 38.487 0.046 0.000 0.879 54 N HN -0.388 7.917 8.380 0.057 0.110 0.550 55 D N -1.215 119.302 120.400 0.195 0.000 2.738 55 D HA 0.132 4.864 4.640 0.154 0.000 0.229 55 D C -2.968 173.450 176.300 0.196 0.000 1.200 55 D CA -1.628 52.479 54.000 0.178 0.000 0.746 55 D CB 2.188 43.059 40.800 0.119 0.000 1.597 55 D HN -0.512 8.010 8.370 0.252 0.000 0.471 56 P HA 0.071 3.783 4.420 -1.181 0.000 0.271 56 P C -1.389 175.901 177.300 -0.018 0.000 1.216 56 P CA -0.261 62.625 63.100 -0.356 0.000 0.776 56 P CB 0.562 32.116 31.700 -0.244 0.000 0.881 57 F N 5.387 125.275 119.950 -0.103 0.000 2.468 57 F HA -0.056 4.548 4.527 0.128 0.000 0.356 57 F C -1.249 174.667 175.800 0.194 0.000 1.167 57 F CA -0.289 57.781 58.000 0.118 0.000 1.135 57 F CB 0.376 39.520 39.000 0.240 0.000 1.197 57 F HN 0.100 8.400 8.300 0.001 0.000 0.569 58 A N 7.672 130.436 122.820 -0.093 0.000 2.274 58 A HA 0.756 5.364 4.320 0.086 -0.236 0.309 58 A C -1.323 176.259 177.584 -0.004 0.000 1.226 58 A CA -1.147 50.884 52.037 -0.011 0.000 0.853 58 A CB 0.957 19.930 19.000 -0.046 0.000 1.146 58 A HN 0.013 8.049 8.150 -0.190 0.000 0.518 59 F N 0.483 120.321 119.950 -0.187 0.000 2.817 59 F HA 0.256 4.682 4.527 -0.169 0.000 0.317 59 F C -2.740 173.025 175.800 -0.057 0.000 1.168 59 F CA -1.702 56.206 58.000 -0.154 0.000 0.911 59 F CB 2.039 40.933 39.000 -0.177 0.000 1.337 59 F HN 0.588 8.909 8.300 0.035 0.000 0.464 60 V N 0.064 119.856 119.914 -0.204 0.000 2.465 60 V HA -0.015 4.028 4.120 -0.330 -0.121 0.279 60 V C -0.656 175.209 176.094 -0.381 0.000 1.045 60 V CA -0.397 61.735 62.300 -0.280 0.000 0.938 60 V CB 0.250 32.023 31.823 -0.083 0.000 0.986 60 V HN 0.159 8.406 8.190 0.095 0.000 0.467 61 L N 6.232 127.207 121.223 -0.413 0.000 2.436 61 L HA 0.013 4.201 4.340 -0.254 0.000 0.265 61 L C 1.057 177.892 176.870 -0.058 0.000 1.168 61 L CA -0.198 54.492 54.840 -0.251 0.000 0.815 61 L CB 1.168 43.097 42.059 -0.217 0.000 1.109 61 L HN 0.137 8.143 8.230 -0.374 0.000 0.462 62 G N 4.452 113.270 108.800 0.030 0.000 2.366 62 G HA2 -0.392 3.605 3.960 0.062 0.000 0.299 62 G HA3 -0.392 3.577 3.960 0.015 0.000 0.299 62 G C -0.536 174.386 174.900 0.037 0.000 1.020 62 G CA 1.049 46.173 45.100 0.039 0.000 1.026 62 G HN 0.362 8.823 8.290 0.077 -0.125 0.512 63 G N -2.688 106.154 108.800 0.070 0.000 4.047 63 G HA2 -0.000 3.988 3.960 0.048 0.000 0.230 63 G HA3 -0.000 3.978 3.960 0.031 0.000 0.230 63 G C -1.248 173.708 174.900 0.093 0.000 3.044 63 G CA -0.359 44.776 45.100 0.057 0.000 0.881 63 G HN -0.383 7.980 8.290 0.120 0.000 0.377 64 G N -0.579 108.311 108.800 0.151 0.000 3.364 64 G HA2 0.411 4.459 3.960 0.148 0.000 0.191 64 G HA3 0.411 4.577 3.960 0.343 0.000 0.191 64 G C -1.498 173.446 174.900 0.074 0.000 1.352 64 G CA -0.430 44.779 45.100 0.182 0.000 0.758 64 G HN -0.191 8.189 8.290 0.151 0.000 0.730 65 M N 1.209 120.823 119.600 0.023 0.000 4.389 65 M HA 0.208 4.653 4.480 -0.059 0.000 0.505 65 M C -1.507 174.670 176.300 -0.204 0.000 2.125 65 M CA 0.161 55.415 55.300 -0.076 0.000 0.468 65 M CB -0.820 31.733 32.600 -0.078 0.000 1.449 65 M HN -0.010 8.307 8.290 0.045 0.000 0.568 66 V N -1.679 118.122 119.914 -0.187 0.000 3.119 66 V HA 0.468 4.211 4.120 -0.627 0.000 0.311 66 V C -1.569 174.383 176.094 -0.237 0.000 1.259 66 V CA -2.369 59.703 62.300 -0.379 0.000 1.067 66 V CB 1.965 33.614 31.823 -0.290 0.000 1.123 66 V HN -0.493 7.656 8.190 -0.068 0.000 0.463 67 I N -5.701 114.689 120.570 -0.301 0.000 2.834 67 I HA 0.310 4.423 4.170 -0.095 0.000 0.305 67 I C 0.834 176.977 176.117 0.042 0.000 1.008 67 I CA -1.518 59.715 61.300 -0.111 0.000 1.273 67 I CB 1.895 39.829 38.000 -0.110 0.000 1.432 67 I HN -0.311 7.535 8.210 -0.606 0.000 0.557 68 K N 2.976 123.406 120.400 0.051 0.000 2.034 68 K HA -0.458 3.906 4.320 0.074 0.000 0.214 68 K C 2.177 178.848 176.600 0.117 0.000 1.051 68 K CA 3.650 59.984 56.287 0.077 0.000 0.931 68 K CB -0.213 32.323 32.500 0.060 0.000 0.715 68 K HN 0.626 8.893 8.250 0.027 0.000 0.446 69 G N -3.464 105.416 108.800 0.133 0.000 2.469 69 G HA2 -0.269 3.758 3.960 0.113 0.000 0.220 69 G HA3 -0.269 3.785 3.960 0.158 0.000 0.220 69 G C 1.105 176.111 174.900 0.177 0.000 1.136 69 G CA 2.055 47.244 45.100 0.148 0.000 0.759 69 G HN -0.009 8.351 8.290 0.116 0.000 0.562 70 W N 1.243 122.500 121.300 -0.072 0.000 2.378 70 W HA -0.214 4.396 4.660 -0.083 0.000 0.313 70 W C 2.003 178.536 176.519 0.023 0.000 1.197 70 W CA 3.204 60.503 57.345 -0.076 0.000 1.304 70 W CB -0.200 29.157 29.460 -0.172 0.000 1.148 70 W HN -0.518 7.789 8.180 0.397 0.111 0.494 71 D N -1.802 118.768 120.400 0.282 0.000 2.123 71 D HA -0.367 4.435 4.640 0.270 0.000 0.196 71 D C 2.809 179.187 176.300 0.129 0.000 0.992 71 D CA 3.779 57.905 54.000 0.209 0.000 0.833 71 D CB -0.411 40.483 40.800 0.156 0.000 0.954 71 D HN -0.298 8.238 8.370 0.277 0.000 0.455 72 E N -0.612 119.650 120.200 0.103 0.000 2.110 72 E HA -0.294 4.087 4.350 0.052 0.000 0.193 72 E C 1.878 178.504 176.600 0.043 0.000 0.988 72 E CA 2.435 58.873 56.400 0.064 0.000 0.804 72 E CB -0.252 29.487 29.700 0.064 0.000 0.745 72 E HN 0.085 8.511 8.360 0.120 0.006 0.458 73 G N -2.255 106.569 108.800 0.040 0.000 2.396 73 G HA2 -0.159 3.801 3.960 0.001 0.000 0.214 73 G HA3 -0.159 3.779 3.960 -0.037 0.000 0.214 73 G C 1.433 176.336 174.900 0.005 0.000 1.166 73 G CA 1.734 46.834 45.100 -0.000 0.000 0.793 73 G HN -0.481 7.742 8.290 0.059 0.103 0.533 74 V N 1.701 121.645 119.914 0.050 0.000 2.626 74 V HA -0.384 3.769 4.120 0.054 0.000 0.252 74 V C 0.252 176.366 176.094 0.034 0.000 1.067 74 V CA 3.165 65.514 62.300 0.082 0.000 1.081 74 V CB -0.149 31.823 31.823 0.248 0.000 0.686 74 V HN 0.209 8.340 8.190 0.080 0.107 0.468 75 Q N -3.445 116.374 119.800 0.032 0.000 2.225 75 Q HA -0.063 4.271 4.340 -0.009 0.000 0.222 75 Q C -0.093 175.901 176.000 -0.010 0.000 0.887 75 Q CA 0.359 56.166 55.803 0.006 0.000 0.958 75 Q CB -0.235 28.513 28.738 0.017 0.000 1.058 75 Q HN -0.353 7.916 8.270 0.051 0.031 0.459 76 G N -0.978 107.812 108.800 -0.017 0.000 2.414 76 G HA2 0.176 4.281 3.960 -0.040 0.000 0.198 76 G HA3 0.176 4.108 3.960 -0.046 0.000 0.198 76 G C -0.086 174.791 174.900 -0.039 0.000 1.399 76 G CA -0.043 45.035 45.100 -0.037 0.000 0.618 76 G HN -0.634 7.541 8.290 -0.008 0.110 1.054 77 M N 1.151 120.734 119.600 -0.027 0.000 2.240 77 M HA -0.072 4.393 4.480 -0.026 0.000 0.317 77 M C -1.078 175.211 176.300 -0.019 0.000 1.087 77 M CA 0.292 55.579 55.300 -0.021 0.000 1.176 77 M CB 0.864 33.457 32.600 -0.012 0.000 1.439 77 M HN -0.427 7.852 8.290 -0.020 0.000 0.452 78 K N -0.318 120.074 120.400 -0.014 0.000 2.267 78 K HA 0.339 4.761 4.320 -0.017 -0.112 0.246 78 K C -0.341 176.256 176.600 -0.004 0.000 0.954 78 K CA -2.245 54.034 56.287 -0.012 0.000 0.824 78 K CB 2.973 35.465 32.500 -0.012 0.000 1.167 78 K HN -0.007 8.237 8.250 -0.010 0.000 0.431 79 V N 1.866 121.776 119.914 -0.006 0.000 2.584 79 V HA -0.490 3.631 4.120 0.001 0.000 0.303 79 V C 0.832 176.930 176.094 0.006 0.000 1.035 79 V CA 3.087 65.386 62.300 -0.001 0.000 1.172 79 V CB -1.240 30.579 31.823 -0.005 0.000 0.896 79 V HN 0.122 8.245 8.190 -0.011 0.061 0.486 80 G N 6.863 115.672 108.800 0.014 0.000 2.179 80 G HA2 -0.373 3.648 3.960 0.026 0.000 0.260 80 G HA3 -0.373 3.597 3.960 0.016 0.000 0.260 80 G C -0.616 174.297 174.900 0.020 0.000 0.977 80 G CA 0.322 45.433 45.100 0.019 0.000 0.641 80 G HN 0.395 8.565 8.290 0.017 0.131 0.533 81 G N -0.701 108.109 108.800 0.017 0.000 2.348 81 G HA2 0.527 4.500 3.960 0.021 0.000 0.312 81 G HA3 0.527 4.525 3.960 0.013 -0.030 0.312 81 G C -2.571 172.342 174.900 0.021 0.000 1.126 81 G CA -1.276 43.834 45.100 0.018 0.000 0.865 81 G HN 0.035 8.166 8.290 0.014 0.167 0.474 82 V N 4.160 124.091 119.914 0.028 0.000 2.531 82 V HA 0.823 5.147 4.120 0.015 -0.195 0.301 82 V C -2.072 174.047 176.094 0.042 0.000 1.034 82 V CA -1.364 60.953 62.300 0.028 0.000 0.865 82 V CB 2.998 34.842 31.823 0.034 0.000 0.995 82 V HN 0.440 8.649 8.190 0.032 0.000 0.424 83 R N 6.418 126.937 120.500 0.033 0.000 2.629 83 R HA 0.599 5.138 4.340 0.095 -0.142 0.266 83 R C -2.899 173.431 176.300 0.049 0.000 1.051 83 R CA -1.227 54.915 56.100 0.070 0.000 0.895 83 R CB 4.763 35.120 30.300 0.094 0.000 1.246 83 R HN 0.903 9.176 8.270 0.004 0.000 0.459 84 R N 5.013 125.577 120.500 0.106 0.000 2.308 84 R HA 0.151 4.476 4.340 -0.024 0.000 0.305 84 R C -2.167 174.207 176.300 0.123 0.000 1.053 84 R CA -0.236 55.925 56.100 0.103 0.000 0.957 84 R CB 1.545 32.018 30.300 0.288 0.000 1.022 84 R HN 0.310 8.668 8.270 0.146 0.000 0.461 85 L N 7.422 128.700 121.223 0.092 0.000 2.349 85 L HA 0.551 5.161 4.340 0.157 -0.176 0.278 85 L C -0.573 176.382 176.870 0.143 0.000 0.996 85 L CA -1.612 53.300 54.840 0.120 0.000 0.825 85 L CB 2.807 44.912 42.059 0.077 0.000 1.243 85 L HN 0.579 8.833 8.230 0.039 0.000 0.412 86 T N 7.314 121.955 114.554 0.144 0.000 2.738 86 T HA 0.011 4.470 4.350 0.182 0.000 0.293 86 T C -0.853 173.933 174.700 0.142 0.000 0.913 86 T CA 1.857 64.046 62.100 0.148 0.000 1.103 86 T CB 0.037 68.971 68.868 0.110 0.000 0.880 86 T HN 0.195 8.390 8.240 0.135 0.126 0.526 87 I N 8.468 129.142 120.570 0.175 0.000 2.307 87 I HA 0.270 4.517 4.170 0.128 0.000 0.287 87 I C -1.776 174.416 176.117 0.124 0.000 1.054 87 I CA -3.313 58.078 61.300 0.151 0.000 1.218 87 I CB 0.709 38.813 38.000 0.173 0.000 1.398 87 I HN 0.544 8.804 8.210 0.229 0.088 0.475 88 P HA 0.323 4.783 4.420 0.067 0.000 0.274 88 P C -0.852 176.495 177.300 0.078 0.000 1.260 88 P CA -1.357 61.788 63.100 0.076 0.000 0.793 88 P CB -0.590 31.150 31.700 0.067 0.000 1.048 89 P HA -0.133 4.364 4.420 0.128 0.000 0.217 89 P C 1.171 178.524 177.300 0.088 0.000 1.151 89 P CA 2.346 65.502 63.100 0.094 0.000 0.828 89 P CB -0.177 31.571 31.700 0.080 0.000 0.788 90 Q N -2.887 116.953 119.800 0.067 0.000 2.437 90 Q HA -0.153 4.218 4.340 0.052 0.000 0.210 90 Q C 0.399 176.433 176.000 0.057 0.000 0.972 90 Q CA 1.991 57.827 55.803 0.055 0.000 0.903 90 Q CB -1.279 27.486 28.738 0.046 0.000 0.967 90 Q HN 0.375 8.682 8.270 0.061 0.000 0.486 91 L N -3.110 118.155 121.223 0.070 0.000 3.184 91 L HA 0.301 4.675 4.340 0.058 0.000 0.283 91 L C -1.233 175.687 176.870 0.082 0.000 1.218 91 L CA -0.539 54.343 54.840 0.070 0.000 1.028 91 L CB 1.443 43.546 42.059 0.074 0.000 1.400 91 L HN -0.746 7.343 8.230 0.077 0.187 0.591 92 G N -0.784 108.078 108.800 0.103 0.000 3.226 92 G HA2 0.108 4.125 3.960 0.095 0.000 0.175 92 G HA3 0.108 4.165 3.960 0.162 0.000 0.175 92 G C -0.090 174.938 174.900 0.213 0.000 1.509 92 G CA 1.009 46.194 45.100 0.142 0.000 1.046 92 G HN -0.660 7.556 8.290 0.103 0.136 0.768 93 Y N 2.376 122.682 120.300 0.010 0.000 2.060 93 Y HA -0.230 4.313 4.550 -0.012 0.000 0.276 93 Y C 1.030 176.933 175.900 0.004 0.000 1.127 93 Y CA 2.189 60.293 58.100 0.006 0.000 1.104 93 Y CB 0.355 38.832 38.460 0.029 0.000 0.983 93 Y HN 0.057 8.572 8.280 0.391 0.000 0.483 94 G N -4.693 104.225 108.800 0.198 0.000 2.409 94 G HA2 -0.198 3.869 3.960 0.087 0.000 0.421 94 G HA3 -0.198 3.804 3.960 0.070 0.000 0.421 94 G C -0.818 174.136 174.900 0.091 0.000 1.259 94 G CA -0.717 44.445 45.100 0.103 0.000 1.011 94 G HN -0.240 8.191 8.290 0.235 0.000 0.497 95 A N -0.316 122.538 122.820 0.056 0.000 2.238 95 A HA 0.097 4.538 4.320 0.052 -0.090 0.208 95 A C 0.880 178.487 177.584 0.038 0.000 1.177 95 A CA 0.570 52.634 52.037 0.045 0.000 0.804 95 A CB -0.365 18.654 19.000 0.031 0.000 0.823 95 A HN 0.293 8.469 8.150 0.044 0.000 0.482 96 R N -1.643 118.877 120.500 0.034 0.000 2.148 96 R HA -0.202 4.143 4.340 0.009 0.000 0.223 96 R C 0.827 177.142 176.300 0.025 0.000 1.088 96 R CA 0.096 56.204 56.100 0.014 0.000 0.985 96 R CB -0.019 30.273 30.300 -0.014 0.000 0.880 96 R HN -0.098 8.106 8.270 0.040 0.090 0.451 97 G N -2.563 106.274 108.800 0.062 0.000 2.787 97 G HA2 -0.211 3.821 3.960 0.120 0.000 0.685 97 G HA3 -0.211 3.783 3.960 0.057 0.000 0.685 97 G C -1.288 173.661 174.900 0.082 0.000 1.437 97 G CA -0.114 45.036 45.100 0.084 0.000 0.872 97 G HN -0.765 7.551 8.290 0.085 0.025 0.566 98 A N 1.462 124.357 122.820 0.125 0.000 2.504 98 A HA 0.169 4.517 4.320 0.046 0.000 0.263 98 A C -1.490 176.154 177.584 0.101 0.000 0.885 98 A CA 0.176 52.283 52.037 0.117 0.000 1.086 98 A CB 1.719 20.867 19.000 0.247 0.000 1.203 98 A HN 0.116 8.343 8.150 0.130 0.000 0.496 99 G N -2.182 106.658 108.800 0.067 0.000 2.328 99 G HA2 -0.143 3.839 3.960 0.037 0.000 0.299 99 G HA3 -0.143 3.844 3.960 0.046 0.000 0.299 99 G C -1.849 173.067 174.900 0.028 0.000 1.435 99 G CA 0.514 45.640 45.100 0.044 0.000 0.865 99 G HN -0.681 7.646 8.290 0.061 0.000 0.601 100 G N -1.893 106.917 108.800 0.017 0.000 2.404 100 G HA2 -0.061 3.906 3.960 0.011 0.000 0.215 100 G HA3 -0.061 3.903 3.960 0.007 0.000 0.215 100 G C 0.596 175.498 174.900 0.003 0.000 1.174 100 G CA 1.067 46.173 45.100 0.010 0.000 0.780 100 G HN -0.113 8.187 8.290 0.017 0.000 0.537 101 V N 0.626 120.537 119.914 -0.004 0.000 3.510 101 V HA 0.023 4.135 4.120 -0.014 0.000 0.270 101 V C -0.835 175.245 176.094 -0.023 0.000 1.201 101 V CA 0.047 62.337 62.300 -0.017 0.000 1.166 101 V CB -0.009 31.796 31.823 -0.029 0.000 0.825 101 V HN -0.301 7.887 8.190 -0.003 0.000 0.484 102 I N 2.248 122.814 120.570 -0.007 0.000 2.361 102 I HA 0.271 4.425 4.170 -0.027 0.000 0.282 102 I C -1.519 174.613 176.117 0.024 0.000 1.075 102 I CA -3.039 58.261 61.300 0.000 0.000 1.205 102 I CB 0.359 38.377 38.000 0.029 0.000 1.406 102 I HN -0.889 7.114 8.210 0.005 0.210 0.481 103 P HA 0.348 4.781 4.420 0.021 0.000 0.273 103 P C -0.720 176.602 177.300 0.036 0.000 1.250 103 P CA -1.438 61.674 63.100 0.020 0.000 0.793 103 P CB -0.583 31.122 31.700 0.010 0.000 1.011 104 P HA -0.032 4.535 4.420 0.062 -0.110 0.230 104 P C -0.156 177.170 177.300 0.043 0.000 1.158 104 P CA 1.727 64.854 63.100 0.045 0.000 0.769 104 P CB 0.218 31.938 31.700 0.033 0.000 0.807 105 N N -2.188 116.531 118.700 0.031 0.000 2.204 105 N HA -0.006 4.754 4.740 0.033 0.000 0.219 105 N C -0.837 174.685 175.510 0.021 0.000 1.151 105 N CA -1.603 51.464 53.050 0.027 0.000 0.867 105 N CB 0.254 38.753 38.487 0.020 0.000 1.043 105 N HN -0.128 8.202 8.380 0.025 0.064 0.516 106 A N -0.625 122.205 122.820 0.017 0.000 2.445 106 A HA 0.029 4.345 4.320 -0.006 0.000 0.242 106 A C -0.941 176.640 177.584 -0.005 0.000 1.075 106 A CA 0.494 52.528 52.037 -0.004 0.000 0.777 106 A CB 0.504 19.491 19.000 -0.023 0.000 1.013 106 A HN -0.553 7.431 8.150 0.025 0.181 0.493 107 T N 2.600 117.149 114.554 -0.008 0.000 2.885 107 T HA 0.062 4.422 4.350 0.017 0.000 0.285 107 T C -1.446 173.264 174.700 0.017 0.000 1.019 107 T CA -0.097 62.012 62.100 0.014 0.000 1.010 107 T CB 1.949 70.839 68.868 0.037 0.000 1.022 107 T HN -0.253 7.979 8.240 -0.012 0.000 0.466 108 L N 3.533 124.796 121.223 0.067 0.000 2.385 108 L HA 0.346 4.760 4.340 0.123 0.000 0.273 108 L C -1.643 175.417 176.870 0.316 0.000 0.990 108 L CA -0.835 54.108 54.840 0.172 0.000 0.821 108 L CB 2.798 44.980 42.059 0.206 0.000 1.279 108 L HN 0.285 8.559 8.230 0.073 0.000 0.412 109 V N -2.023 118.087 119.914 0.326 0.000 2.547 109 V HA 0.597 5.104 4.120 0.330 -0.190 0.299 109 V C -1.915 174.371 176.094 0.320 0.000 1.040 109 V CA -2.827 59.676 62.300 0.337 0.000 0.913 109 V CB 1.885 33.875 31.823 0.279 0.000 0.992 109 V HN 0.210 8.562 8.190 0.271 0.000 0.449 110 F N 3.800 123.752 119.950 0.002 0.000 2.529 110 F HA 0.634 5.214 4.527 -0.285 -0.224 0.320 110 F C -1.092 174.460 175.800 -0.413 0.000 1.118 110 F CA -1.840 56.029 58.000 -0.220 0.000 0.915 110 F CB 4.617 43.506 39.000 -0.184 0.000 1.161 110 F HN 0.672 9.170 8.300 0.330 0.000 0.445 111 E N 4.010 123.777 120.200 -0.723 0.000 2.152 111 E HA 0.180 4.257 4.350 -0.456 0.000 0.285 111 E C -1.133 175.239 176.600 -0.380 0.000 1.043 111 E CA -0.936 55.032 56.400 -0.719 0.000 0.839 111 E CB 1.331 30.170 29.700 -1.435 0.000 1.069 111 E HN 0.302 7.899 8.360 -1.088 0.111 0.399 112 V N 8.378 128.162 119.914 -0.217 0.000 2.407 112 V HA 0.423 4.657 4.120 -0.154 -0.207 0.278 112 V C -1.156 174.898 176.094 -0.066 0.000 1.037 112 V CA -1.053 61.162 62.300 -0.141 0.000 0.900 112 V CB 1.226 32.974 31.823 -0.125 0.000 0.983 112 V HN 0.389 8.476 8.190 -0.172 0.000 0.459 113 E N 6.780 126.973 120.200 -0.012 0.000 2.325 113 E HA 0.466 4.990 4.350 0.017 -0.164 0.248 113 E C -1.120 175.516 176.600 0.060 0.000 0.912 113 E CA -1.952 54.468 56.400 0.034 0.000 0.782 113 E CB 2.285 32.020 29.700 0.059 0.000 1.264 113 E HN 0.481 8.844 8.360 0.005 0.000 0.417 114 L N 5.460 126.705 121.223 0.036 0.000 2.462 114 L HA -0.097 4.265 4.340 0.035 0.000 0.272 114 L C -0.300 176.591 176.870 0.034 0.000 1.166 114 L CA 0.405 55.263 54.840 0.031 0.000 0.880 114 L CB -0.347 41.721 42.059 0.014 0.000 1.142 114 L HN 0.376 8.620 8.230 0.024 0.000 0.473 115 L N 7.406 128.644 121.223 0.026 0.000 2.349 115 L HA 0.077 4.443 4.340 0.042 0.000 0.200 115 L C -0.069 176.808 176.870 0.012 0.000 1.064 115 L CA 1.382 56.237 54.840 0.026 0.000 0.821 115 L CB 1.092 43.159 42.059 0.013 0.000 1.027 115 L HN 0.609 8.849 8.230 0.017 0.000 0.476 116 D N -4.562 115.837 120.400 -0.000 0.000 2.755 116 D HA 0.132 4.768 4.640 -0.006 0.000 0.277 116 D C -2.303 173.985 176.300 -0.021 0.000 1.261 116 D CA -0.224 53.771 54.000 -0.008 0.000 0.759 116 D CB 3.046 43.842 40.800 -0.006 0.000 1.279 116 D HN -0.781 7.588 8.370 -0.003 0.000 0.420 117 V N 0.000 119.898 119.914 -0.027 0.000 2.409 117 V HA 0.000 4.088 4.120 -0.054 0.000 0.244 117 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 117 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 117 V HN 0.000 8.177 8.190 -0.021 0.000 0.556