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 2ke0_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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 P HA 0.071 4.491 4.420 -0.000 0.000 0.226 2 P C -0.509 176.792 177.300 0.000 0.000 1.153 2 P CA 0.397 63.497 63.100 0.000 0.000 0.777 2 P CB 0.604 32.305 31.700 0.001 0.000 0.794 3 G N -1.685 107.116 108.800 0.001 0.000 2.761 3 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.230 3 G HA3 -0.115 3.845 3.960 0.000 0.000 0.230 3 G C -0.382 174.519 174.900 0.002 0.000 1.659 3 G CA -0.609 44.491 45.100 0.000 0.000 0.998 3 G HN -0.408 7.832 8.290 0.001 0.051 0.506 4 S N -0.673 115.029 115.700 0.003 0.000 2.458 4 S HA -0.023 4.453 4.470 0.009 0.000 0.223 4 S C 1.368 175.972 174.600 0.007 0.000 1.019 4 S CA 1.267 59.471 58.200 0.007 0.000 0.937 4 S CB 0.277 63.481 63.200 0.007 0.000 0.788 4 S HN -0.074 8.238 8.310 0.002 0.000 0.511 5 M N -0.340 119.262 119.600 0.002 0.000 3.742 5 M HA 0.234 4.862 4.480 0.004 -0.146 0.197 5 M C -0.640 175.659 176.300 -0.003 0.000 1.417 5 M CA -0.245 55.055 55.300 0.001 0.000 1.653 5 M CB -2.056 30.542 32.600 -0.003 0.000 1.079 5 M HN -0.396 7.894 8.290 0.000 0.000 0.558 6 T N -0.462 114.091 114.554 -0.003 0.000 2.918 6 T HA 0.079 4.421 4.350 -0.013 0.000 0.283 6 T C -0.389 174.297 174.700 -0.023 0.000 1.001 6 T CA -1.004 61.089 62.100 -0.012 0.000 1.041 6 T CB 1.254 70.115 68.868 -0.011 0.000 1.028 6 T HN -0.383 7.777 8.240 0.003 0.082 0.511 7 V N 1.422 121.313 119.914 -0.038 0.000 2.409 7 V HA 0.140 4.221 4.120 -0.064 0.000 0.291 7 V C -0.870 175.161 176.094 -0.104 0.000 1.020 7 V CA -0.914 61.349 62.300 -0.062 0.000 0.848 7 V CB 0.857 32.653 31.823 -0.044 0.000 0.990 7 V HN 0.047 8.217 8.190 -0.033 0.000 0.430 8 V N 9.053 128.850 119.914 -0.196 0.000 2.612 8 V HA 0.305 4.324 4.120 -0.170 0.000 0.301 8 V C -1.888 174.021 176.094 -0.308 0.000 1.046 8 V CA -2.196 59.938 62.300 -0.276 0.000 0.946 8 V CB 2.652 34.213 31.823 -0.436 0.000 1.003 8 V HN 0.183 8.240 8.190 -0.222 0.000 0.459 9 T N 5.709 120.143 114.554 -0.200 0.000 2.991 9 T HA 0.561 5.046 4.350 -0.144 -0.221 0.303 9 T C -0.007 174.660 174.700 -0.055 0.000 1.015 9 T CA -2.065 59.962 62.100 -0.120 0.000 1.007 9 T CB 1.571 70.403 68.868 -0.059 0.000 1.034 9 T HN 0.023 8.171 8.240 -0.153 0.000 0.446 10 T N 3.923 118.477 114.554 -0.001 0.000 2.770 10 T HA 0.159 4.536 4.350 0.046 0.000 0.281 10 T C 0.674 175.398 174.700 0.041 0.000 0.981 10 T CA -1.749 60.382 62.100 0.052 0.000 0.955 10 T CB 2.172 71.113 68.868 0.122 0.000 1.060 10 T HN 0.001 8.246 8.240 0.008 0.000 0.531 11 E N 0.259 120.486 120.200 0.045 0.000 2.204 11 E HA -0.264 4.102 4.350 0.026 0.000 0.195 11 E C 1.022 177.643 176.600 0.035 0.000 0.990 11 E CA 2.265 58.685 56.400 0.034 0.000 0.821 11 E CB -0.331 29.389 29.700 0.034 0.000 0.750 11 E HN 0.429 8.822 8.360 0.055 0.000 0.477 12 S N -2.000 113.729 115.700 0.048 0.000 2.368 12 S HA -0.163 4.329 4.470 0.037 0.000 0.224 12 S C 0.799 175.425 174.600 0.042 0.000 1.029 12 S CA 1.737 59.965 58.200 0.046 0.000 0.988 12 S CB 0.575 63.812 63.200 0.061 0.000 0.838 12 S HN -0.433 7.878 8.310 0.060 0.035 0.462 13 G N -1.976 106.851 108.800 0.045 0.000 2.421 13 G HA2 -0.251 3.724 3.960 0.025 0.000 0.188 13 G HA3 -0.251 3.730 3.960 0.035 0.000 0.188 13 G C -1.068 173.859 174.900 0.045 0.000 1.001 13 G CA -0.433 44.689 45.100 0.036 0.000 0.693 13 G HN -0.545 7.776 8.290 0.052 0.000 0.479 14 L N -1.102 120.165 121.223 0.073 0.000 2.476 14 L HA 0.006 4.402 4.340 0.093 0.000 0.264 14 L C -1.807 175.106 176.870 0.072 0.000 1.224 14 L CA 0.818 55.719 54.840 0.102 0.000 0.821 14 L CB 0.574 42.730 42.059 0.161 0.000 1.101 14 L HN -0.519 7.760 8.230 0.081 0.000 0.488 15 K N -2.027 118.420 120.400 0.079 0.000 2.464 15 K HA 0.812 5.186 4.320 -0.166 -0.154 0.253 15 K C -1.129 175.518 176.600 0.077 0.000 0.933 15 K CA -1.376 54.896 56.287 -0.025 0.000 0.801 15 K CB 3.472 35.952 32.500 -0.034 0.000 1.271 15 K HN 0.053 8.376 8.250 0.122 0.000 0.430 16 Y N -0.281 120.063 120.300 0.074 0.000 2.638 16 Y HA 0.767 5.443 4.550 0.092 -0.071 0.339 16 Y C -2.688 173.248 175.900 0.060 0.000 1.084 16 Y CA -2.649 55.498 58.100 0.079 0.000 1.068 16 Y CB 3.563 42.073 38.460 0.082 0.000 1.294 16 Y HN -0.078 7.821 8.280 -0.635 0.000 0.480 17 E N 0.077 120.471 120.200 0.324 0.000 2.275 17 E HA 0.466 4.924 4.350 0.181 0.000 0.270 17 E C -1.676 175.048 176.600 0.205 0.000 0.882 17 E CA -2.224 54.301 56.400 0.208 0.000 0.758 17 E CB 4.497 34.262 29.700 0.109 0.000 1.195 17 E HN 0.482 8.937 8.360 0.336 0.107 0.419 18 D N 5.848 126.355 120.400 0.179 0.000 2.417 18 D HA -0.184 4.520 4.640 0.108 0.000 0.250 18 D C -0.174 176.175 176.300 0.081 0.000 1.166 18 D CA 0.690 54.760 54.000 0.117 0.000 0.881 18 D CB -0.389 40.470 40.800 0.099 0.000 1.164 18 D HN 0.407 8.885 8.370 0.180 0.000 0.467 19 L N 3.210 124.474 121.223 0.067 0.000 2.189 19 L HA 0.174 4.548 4.340 0.057 0.000 0.199 19 L C 0.773 177.668 176.870 0.040 0.000 1.074 19 L CA 0.856 55.730 54.840 0.057 0.000 0.783 19 L CB 0.836 42.936 42.059 0.068 0.000 0.955 19 L HN 0.254 8.520 8.230 0.061 0.000 0.460 20 T N -2.364 112.210 114.554 0.033 0.000 2.932 20 T HA 0.147 4.511 4.350 0.023 0.000 0.318 20 T C -1.924 172.786 174.700 0.017 0.000 1.265 20 T CA -0.899 61.215 62.100 0.023 0.000 1.036 20 T CB 2.522 71.402 68.868 0.021 0.000 1.209 20 T HN -0.246 7.909 8.240 0.032 0.104 0.484 21 E N 2.996 123.204 120.200 0.014 0.000 2.331 21 E HA 0.082 4.437 4.350 0.008 0.000 0.272 21 E C 0.432 177.035 176.600 0.004 0.000 1.036 21 E CA 0.042 56.448 56.400 0.009 0.000 0.864 21 E CB 0.438 30.144 29.700 0.010 0.000 1.035 21 E HN 0.148 8.517 8.360 0.015 0.000 0.408 22 G N 0.194 108.994 108.800 -0.001 0.000 2.467 22 G HA2 0.043 4.042 3.960 -0.002 0.000 0.257 22 G HA3 0.043 3.998 3.960 -0.008 0.000 0.257 22 G C -0.174 174.725 174.900 -0.002 0.000 1.227 22 G CA -0.160 44.937 45.100 -0.004 0.000 0.835 22 G HN 0.013 8.302 8.290 -0.002 0.000 0.556 23 S N 3.642 119.341 115.700 -0.002 0.000 2.481 23 S HA 0.149 4.618 4.470 -0.001 0.000 0.243 23 S C -0.854 173.744 174.600 -0.003 0.000 1.152 23 S CA 0.260 58.460 58.200 -0.001 0.000 1.168 23 S CB 0.253 63.454 63.200 0.000 0.000 0.835 23 S HN -0.035 8.274 8.310 -0.002 0.000 0.474 24 G N 0.809 109.606 108.800 -0.006 0.000 3.198 24 G HA2 0.191 4.147 3.960 -0.006 0.000 0.166 24 G HA3 0.191 4.146 3.960 -0.009 0.000 0.166 24 G C -2.326 172.568 174.900 -0.010 0.000 1.134 24 G CA 0.198 45.293 45.100 -0.008 0.000 0.941 24 G HN -0.481 7.726 8.290 -0.007 0.079 0.639 25 A N -0.220 122.592 122.820 -0.014 0.000 2.320 25 A HA 0.260 4.572 4.320 -0.014 0.000 0.334 25 A C -1.657 175.914 177.584 -0.022 0.000 1.147 25 A CA -0.940 51.087 52.037 -0.017 0.000 0.820 25 A CB 2.154 21.143 19.000 -0.018 0.000 1.218 25 A HN 0.032 8.173 8.150 -0.015 0.000 0.482 26 E N 1.732 121.919 120.200 -0.022 0.000 2.313 26 E HA 0.299 4.805 4.350 -0.029 -0.174 0.272 26 E C -0.441 176.138 176.600 -0.035 0.000 1.038 26 E CA -1.084 55.300 56.400 -0.027 0.000 0.863 26 E CB 1.695 31.383 29.700 -0.020 0.000 1.060 26 E HN 0.295 8.644 8.360 -0.018 0.000 0.402 27 A N 4.732 127.524 122.820 -0.046 0.000 2.366 27 A HA -0.028 4.254 4.320 -0.064 0.000 0.249 27 A C -0.782 176.772 177.584 -0.050 0.000 1.084 27 A CA 0.406 52.406 52.037 -0.062 0.000 0.794 27 A CB 0.712 19.659 19.000 -0.088 0.000 1.034 27 A HN 0.278 8.400 8.150 -0.046 0.000 0.491 28 R N -2.177 118.290 120.500 -0.055 0.000 2.725 28 R HA 0.175 4.496 4.340 -0.030 0.000 0.277 28 R C -1.190 175.084 176.300 -0.043 0.000 0.987 28 R CA -1.707 54.369 56.100 -0.039 0.000 0.901 28 R CB 3.495 33.777 30.300 -0.030 0.000 1.207 28 R HN 0.212 8.440 8.270 -0.070 0.000 0.463 29 A N 2.419 125.224 122.820 -0.025 0.000 2.545 29 A HA -0.300 4.199 4.320 -0.021 -0.191 0.253 29 A C 1.105 178.678 177.584 -0.019 0.000 1.074 29 A CA 1.180 53.206 52.037 -0.017 0.000 0.760 29 A CB -0.548 18.452 19.000 0.000 0.000 1.005 29 A HN 0.497 8.637 8.150 -0.017 0.000 0.506 30 G N 3.812 112.597 108.800 -0.024 0.000 2.176 30 G HA2 -0.418 3.537 3.960 -0.009 0.000 0.232 30 G HA3 -0.418 3.534 3.960 -0.013 0.000 0.232 30 G C -1.136 173.742 174.900 -0.036 0.000 0.986 30 G CA -0.348 44.740 45.100 -0.020 0.000 0.643 30 G HN 0.797 8.955 8.290 -0.028 0.115 0.522 31 Q N 1.300 121.065 119.800 -0.059 0.000 2.256 31 Q HA 0.252 4.561 4.340 -0.052 0.000 0.257 31 Q C -1.064 174.870 176.000 -0.111 0.000 0.936 31 Q CA -1.525 54.236 55.803 -0.070 0.000 0.903 31 Q CB 2.248 30.946 28.738 -0.067 0.000 1.263 31 Q HN -0.244 7.920 8.270 -0.065 0.068 0.440 32 T N 8.238 122.738 114.554 -0.090 0.000 2.817 32 T HA 0.106 4.511 4.350 -0.151 -0.146 0.293 32 T C -0.817 173.812 174.700 -0.118 0.000 0.964 32 T CA 1.042 63.078 62.100 -0.107 0.000 1.085 32 T CB 0.388 69.224 68.868 -0.054 0.000 0.921 32 T HN 0.294 8.496 8.240 -0.064 0.000 0.502 33 V N 0.670 120.481 119.914 -0.171 0.000 3.114 33 V HA 0.472 4.595 4.120 -0.084 -0.053 0.308 33 V C -2.766 173.284 176.094 -0.073 0.000 1.168 33 V CA -2.734 59.489 62.300 -0.129 0.000 1.015 33 V CB 3.509 35.235 31.823 -0.161 0.000 1.050 33 V HN 0.580 8.620 8.190 -0.249 0.000 0.433 34 S N 2.499 118.182 115.700 -0.027 0.000 2.456 34 S HA 0.426 5.078 4.470 0.085 -0.131 0.316 34 S C -1.413 173.193 174.600 0.011 0.000 1.089 34 S CA -0.350 57.860 58.200 0.017 0.000 1.101 34 S CB 0.980 64.169 63.200 -0.018 0.000 0.995 34 S HN 0.153 8.439 8.310 -0.039 0.000 0.468 35 V N -0.123 119.833 119.914 0.069 0.000 3.040 35 V HA 0.797 5.049 4.120 -0.000 -0.131 0.312 35 V C -2.056 174.031 176.094 -0.011 0.000 1.115 35 V CA -3.030 59.287 62.300 0.028 0.000 0.998 35 V CB 3.749 35.590 31.823 0.030 0.000 1.042 35 V HN 0.521 8.718 8.190 0.186 0.104 0.433 36 H N 1.635 120.707 119.070 0.003 0.000 2.466 36 H HA 0.483 5.026 4.556 -0.022 0.000 0.338 36 H C -1.271 173.991 175.328 -0.111 0.000 1.091 36 H CA -1.307 54.706 56.048 -0.059 0.000 1.207 36 H CB 3.937 33.638 29.762 -0.103 0.000 1.466 36 H HN 0.213 8.537 8.280 0.074 0.000 0.493 37 Y N 0.649 120.981 120.300 0.052 0.000 2.341 37 Y HA 0.724 5.385 4.550 -0.173 -0.215 0.337 37 Y C -1.409 174.522 175.900 0.052 0.000 1.014 37 Y CA -2.887 55.177 58.100 -0.059 0.000 1.111 37 Y CB 1.110 39.478 38.460 -0.153 0.000 1.194 37 Y HN 0.362 8.472 8.280 -0.283 0.000 0.462 38 T N 5.937 120.497 114.554 0.009 0.000 2.874 38 T HA 0.285 4.408 4.350 -0.378 0.000 0.321 38 T C 0.186 174.527 174.700 -0.598 0.000 1.075 38 T CA -1.046 60.796 62.100 -0.430 0.000 0.966 38 T CB 0.760 69.099 68.868 -0.882 0.000 1.001 38 T HN 0.102 8.325 8.240 0.040 0.041 0.476 39 G N 5.501 113.980 108.800 -0.534 0.000 2.483 39 G HA2 0.252 3.321 3.960 -1.739 0.000 0.248 39 G HA3 0.252 3.263 3.960 -1.582 0.000 0.248 39 G C -2.109 171.800 174.900 -1.651 0.000 1.248 39 G CA -0.312 43.951 45.100 -1.395 0.000 0.838 39 G HN 0.499 8.569 8.290 -0.213 0.093 0.566 40 W N 0.210 120.835 121.300 -1.126 0.000 3.439 40 W HA 0.417 4.899 4.660 -0.594 -0.179 0.323 40 W C -1.677 174.809 176.519 -0.054 0.000 1.174 40 W CA -1.150 55.878 57.345 -0.528 0.000 1.224 40 W CB 3.585 32.887 29.460 -0.263 0.000 1.348 40 W HN 0.402 8.054 8.180 -0.880 0.000 0.498 41 L N 1.529 122.961 121.223 0.349 0.000 2.479 41 L HA 0.123 4.667 4.340 0.341 0.000 0.248 41 L C 1.979 178.932 176.870 0.137 0.000 1.205 41 L CA 0.049 55.065 54.840 0.294 0.000 0.817 41 L CB 1.241 43.445 42.059 0.241 0.000 1.162 41 L HN 0.723 9.014 8.230 0.302 0.120 0.486 42 T N -2.056 112.544 114.554 0.077 0.000 2.849 42 T HA -0.309 4.063 4.350 0.037 0.000 0.270 42 T C 0.445 175.151 174.700 0.011 0.000 1.066 42 T CA 2.978 65.099 62.100 0.034 0.000 1.130 42 T CB -0.264 68.613 68.868 0.015 0.000 0.864 42 T HN 0.449 8.729 8.240 0.066 0.000 0.481 43 D N -0.611 119.799 120.400 0.016 0.000 2.305 43 D HA -0.033 4.595 4.640 -0.020 0.000 0.206 43 D C 0.564 176.837 176.300 -0.045 0.000 0.974 43 D CA 0.432 54.426 54.000 -0.010 0.000 0.871 43 D CB -0.168 40.634 40.800 0.004 0.000 0.947 43 D HN -0.290 8.071 8.370 0.040 0.032 0.516 44 G N -1.326 107.449 108.800 -0.041 0.000 2.175 44 G HA2 -0.310 3.501 3.960 -0.248 0.000 0.182 44 G HA3 -0.310 3.517 3.960 -0.221 0.000 0.182 44 G C -1.445 173.404 174.900 -0.086 0.000 1.003 44 G CA -0.296 44.704 45.100 -0.166 0.000 0.666 44 G HN -0.549 7.579 8.290 0.020 0.173 0.506 45 Q N -0.078 119.762 119.800 0.067 0.000 2.296 45 Q HA -0.045 4.355 4.340 0.100 0.000 0.262 45 Q C -0.882 175.267 176.000 0.249 0.000 0.981 45 Q CA -0.658 55.227 55.803 0.137 0.000 0.905 45 Q CB 0.842 29.652 28.738 0.121 0.000 1.186 45 Q HN -0.264 8.048 8.270 0.071 0.000 0.399 46 K N 8.757 129.312 120.400 0.258 0.000 2.315 46 K HA 0.023 4.480 4.320 -0.109 -0.202 0.291 46 K C -0.432 176.137 176.600 -0.050 0.000 1.074 46 K CA -0.187 56.130 56.287 0.050 0.000 0.936 46 K CB -0.189 32.355 32.500 0.073 0.000 1.049 46 K HN 0.432 8.815 8.250 0.221 0.000 0.471 47 F N 2.635 122.609 119.950 0.040 0.000 2.619 47 F HA 0.227 4.783 4.527 0.049 0.000 0.293 47 F C -0.343 175.493 175.800 0.059 0.000 1.119 47 F CA -1.133 56.890 58.000 0.039 0.000 1.445 47 F CB 0.641 39.652 39.000 0.019 0.000 1.119 47 F HN 0.085 7.781 8.300 -1.008 0.000 0.573 48 D N 0.680 121.011 120.400 -0.115 0.000 2.934 48 D HA 0.194 4.946 4.640 0.186 0.000 0.230 48 D C -1.783 174.452 176.300 -0.108 0.000 1.204 48 D CA 0.037 54.109 54.000 0.120 0.000 0.873 48 D CB 3.537 44.668 40.800 0.552 0.000 1.645 48 D HN -0.717 7.186 8.370 -0.779 0.000 0.502 49 S N 2.472 118.127 115.700 -0.075 0.000 2.387 49 S HA 0.282 4.581 4.470 -0.285 0.000 0.211 49 S C 0.513 174.994 174.600 -0.198 0.000 1.055 49 S CA -0.351 57.726 58.200 -0.206 0.000 1.133 49 S CB 0.908 63.984 63.200 -0.206 0.000 1.235 49 S HN 0.267 8.584 8.310 0.012 0.000 0.425 50 S N 7.669 123.175 115.700 -0.323 0.000 2.419 50 S HA -0.338 4.089 4.470 -0.072 0.000 0.235 50 S C 1.075 175.606 174.600 -0.115 0.000 1.019 50 S CA 2.912 61.008 58.200 -0.174 0.000 0.982 50 S CB 0.004 63.029 63.200 -0.291 0.000 0.789 50 S HN 0.003 7.982 8.310 -0.551 0.000 0.490 51 K N -0.644 119.475 120.400 -0.468 0.000 2.147 51 K HA -0.218 3.370 4.320 -1.219 0.000 0.205 51 K C 1.608 178.039 176.600 -0.282 0.000 1.049 51 K CA 2.242 58.103 56.287 -0.709 0.000 0.936 51 K CB -0.538 31.575 32.500 -0.646 0.000 0.722 51 K HN 0.007 7.958 8.250 -0.440 0.035 0.446 52 D N -1.674 118.620 120.400 -0.177 0.000 2.277 52 D HA -0.057 4.530 4.640 -0.088 0.000 0.208 52 D C 1.367 177.641 176.300 -0.043 0.000 0.962 52 D CA 1.873 55.818 54.000 -0.091 0.000 0.865 52 D CB 0.429 41.190 40.800 -0.066 0.000 0.939 52 D HN -0.271 7.845 8.370 -0.193 0.138 0.510 53 R N -2.833 117.651 120.500 -0.026 0.000 2.393 53 R HA 0.123 4.470 4.340 0.012 0.000 0.244 53 R C -0.445 175.879 176.300 0.039 0.000 0.920 53 R CA -1.357 54.753 56.100 0.015 0.000 1.076 53 R CB 0.119 30.440 30.300 0.035 0.000 1.119 53 R HN -0.850 7.235 8.270 -0.048 0.156 0.524 54 N N -2.306 116.421 118.700 0.045 0.000 2.708 54 N HA -0.310 4.509 4.740 0.133 0.000 0.249 54 N C -1.382 174.207 175.510 0.132 0.000 1.097 54 N CA 1.640 54.749 53.050 0.098 0.000 0.710 54 N CB -0.760 37.758 38.487 0.052 0.000 1.032 54 N HN -0.313 7.875 8.380 -0.005 0.189 0.551 55 D N -0.543 119.957 120.400 0.166 0.000 2.514 55 D HA 0.461 5.132 4.640 0.052 0.000 0.267 55 D C -2.246 174.084 176.300 0.050 0.000 1.165 55 D CA -3.242 50.816 54.000 0.096 0.000 0.958 55 D CB 1.323 42.174 40.800 0.085 0.000 0.992 55 D HN -0.337 8.116 8.370 0.189 0.030 0.506 56 P HA -0.125 3.575 4.420 -1.200 0.000 0.271 56 P C -1.156 176.089 177.300 -0.092 0.000 1.220 56 P CA -0.529 62.212 63.100 -0.599 0.000 0.768 56 P CB 0.736 32.048 31.700 -0.645 0.000 0.848 57 F N 5.902 125.855 119.950 0.004 0.000 2.490 57 F HA -0.140 4.507 4.527 0.200 0.000 0.357 57 F C -1.615 174.325 175.800 0.234 0.000 1.166 57 F CA -0.076 58.056 58.000 0.220 0.000 1.116 57 F CB 0.520 39.777 39.000 0.427 0.000 1.171 57 F HN -0.050 8.377 8.300 0.212 0.000 0.576 58 A N 7.663 130.579 122.820 0.160 0.000 2.260 58 A HA 0.731 5.395 4.320 0.272 -0.181 0.314 58 A C -1.426 176.358 177.584 0.334 0.000 1.257 58 A CA -1.115 51.050 52.037 0.214 0.000 0.871 58 A CB 1.060 20.086 19.000 0.044 0.000 1.166 58 A HN -0.029 8.065 8.150 -0.094 0.000 0.522 59 F N 1.048 121.076 119.950 0.131 0.000 2.741 59 F HA 0.372 4.935 4.527 0.059 0.000 0.313 59 F C -2.580 173.279 175.800 0.098 0.000 1.153 59 F CA -1.934 56.143 58.000 0.129 0.000 0.931 59 F CB 2.245 41.411 39.000 0.277 0.000 1.335 59 F HN 0.694 9.136 8.300 0.236 0.000 0.460 60 V N -2.766 117.121 119.914 -0.044 0.000 2.439 60 V HA 0.463 4.635 4.120 -0.260 -0.208 0.282 60 V C -1.090 174.888 176.094 -0.194 0.000 1.039 60 V CA -1.516 60.684 62.300 -0.166 0.000 0.913 60 V CB 1.465 33.275 31.823 -0.021 0.000 0.983 60 V HN 0.239 8.562 8.190 0.221 0.000 0.460 61 L N 6.919 127.978 121.223 -0.273 0.000 2.742 61 L HA -0.168 4.101 4.340 -0.119 0.000 0.275 61 L C -0.686 176.195 176.870 0.020 0.000 1.141 61 L CA 0.829 55.592 54.840 -0.129 0.000 0.987 61 L CB -1.207 40.779 42.059 -0.122 0.000 1.319 61 L HN 0.262 8.320 8.230 -0.286 0.000 0.478 62 G N 5.212 114.087 108.800 0.126 0.000 2.273 62 G HA2 -0.272 3.747 3.960 0.098 0.000 0.162 62 G HA3 -0.272 3.726 3.960 0.064 0.000 0.162 62 G C -0.044 174.931 174.900 0.124 0.000 1.006 62 G CA -0.532 44.630 45.100 0.103 0.000 0.704 62 G HN -0.192 8.242 8.290 0.240 0.000 0.487 63 G N 1.244 110.168 108.800 0.206 0.000 2.597 63 G HA2 -0.115 3.918 3.960 0.122 0.000 0.194 63 G HA3 -0.115 3.997 3.960 0.253 0.000 0.194 63 G C -0.708 174.254 174.900 0.103 0.000 1.625 63 G CA -0.128 45.077 45.100 0.176 0.000 1.050 63 G HN -0.325 8.148 8.290 0.305 0.000 0.531 64 G N -3.410 105.426 108.800 0.060 0.000 5.070 64 G HA2 0.085 4.034 3.960 -0.018 0.000 0.249 64 G HA3 0.085 4.039 3.960 -0.010 0.000 0.249 64 G C -0.707 174.148 174.900 -0.076 0.000 0.931 64 G CA 0.508 45.600 45.100 -0.012 0.000 0.753 64 G HN 0.018 8.357 8.290 0.081 0.000 0.320 65 M N -0.276 119.265 119.600 -0.098 0.000 2.560 65 M HA 0.220 4.608 4.480 -0.153 0.000 0.297 65 M C -0.555 175.488 176.300 -0.430 0.000 1.201 65 M CA 0.252 55.457 55.300 -0.159 0.000 0.973 65 M CB 0.087 32.691 32.600 0.007 0.000 1.401 65 M HN -0.312 7.950 8.290 -0.047 0.000 0.497 66 V N -5.058 114.562 119.914 -0.489 0.000 3.076 66 V HA 0.413 3.813 4.120 -1.200 0.000 0.311 66 V C -1.885 173.894 176.094 -0.525 0.000 1.346 66 V CA -1.704 60.121 62.300 -0.791 0.000 1.056 66 V CB 2.491 33.889 31.823 -0.708 0.000 1.093 66 V HN -0.558 7.363 8.190 -0.304 0.086 0.468 67 I N -6.527 113.710 120.570 -0.555 0.000 2.982 67 I HA 0.312 4.356 4.170 -0.210 0.000 0.312 67 I C 0.822 176.918 176.117 -0.036 0.000 1.041 67 I CA -2.201 58.943 61.300 -0.260 0.000 1.053 67 I CB 1.954 39.798 38.000 -0.260 0.000 1.248 67 I HN -0.089 7.608 8.210 -0.855 0.000 0.471 68 K N 3.182 123.592 120.400 0.017 0.000 2.034 68 K HA -0.405 3.956 4.320 0.069 0.000 0.214 68 K C 2.453 179.138 176.600 0.141 0.000 1.051 68 K CA 3.670 60.004 56.287 0.078 0.000 0.931 68 K CB -0.494 32.053 32.500 0.078 0.000 0.715 68 K HN 0.592 8.837 8.250 -0.010 0.000 0.446 69 G N -2.637 106.277 108.800 0.191 0.000 2.469 69 G HA2 -0.292 3.805 3.960 0.228 0.000 0.219 69 G HA3 -0.292 3.855 3.960 0.311 0.000 0.219 69 G C 1.385 176.421 174.900 0.226 0.000 1.150 69 G CA 1.942 47.188 45.100 0.245 0.000 0.763 69 G HN 0.320 8.709 8.290 0.165 0.000 0.561 70 W N 1.044 122.310 121.300 -0.056 0.000 2.378 70 W HA -0.236 4.381 4.660 -0.072 0.000 0.313 70 W C 1.885 178.407 176.519 0.004 0.000 1.197 70 W CA 1.915 59.217 57.345 -0.072 0.000 1.304 70 W CB -0.336 29.008 29.460 -0.194 0.000 1.148 70 W HN -0.562 7.809 8.180 0.477 0.095 0.494 71 D N -1.652 118.909 120.400 0.268 0.000 2.104 71 D HA -0.435 4.362 4.640 0.262 0.000 0.194 71 D C 2.138 178.498 176.300 0.100 0.000 0.994 71 D CA 3.883 58.001 54.000 0.195 0.000 0.830 71 D CB 0.040 40.928 40.800 0.147 0.000 0.959 71 D HN -0.151 8.370 8.370 0.252 0.000 0.452 72 E N -0.833 119.409 120.200 0.070 0.000 2.085 72 E HA -0.331 4.040 4.350 0.035 0.000 0.194 72 E C 1.887 178.439 176.600 -0.081 0.000 0.994 72 E CA 2.711 59.120 56.400 0.014 0.000 0.801 72 E CB -0.083 29.644 29.700 0.046 0.000 0.743 72 E HN 0.089 8.509 8.360 0.099 0.000 0.453 73 G N -3.212 105.499 108.800 -0.148 0.000 2.422 73 G HA2 -0.161 3.623 3.960 -0.293 0.000 0.218 73 G HA3 -0.161 3.644 3.960 -0.258 0.000 0.218 73 G C 1.395 176.230 174.900 -0.109 0.000 1.140 73 G CA 1.607 46.578 45.100 -0.215 0.000 0.775 73 G HN -0.438 7.792 8.290 -0.101 0.000 0.545 74 V N 2.506 122.398 119.914 -0.036 0.000 2.548 74 V HA -0.311 3.776 4.120 -0.056 0.000 0.249 74 V C 1.674 177.745 176.094 -0.039 0.000 1.055 74 V CA 3.104 65.387 62.300 -0.028 0.000 1.065 74 V CB 0.307 32.149 31.823 0.032 0.000 0.681 74 V HN 0.032 8.116 8.190 0.009 0.111 0.462 75 Q N -2.417 117.372 119.800 -0.019 0.000 2.642 75 Q HA -0.029 4.298 4.340 -0.022 0.000 0.319 75 Q C -0.230 175.759 176.000 -0.019 0.000 1.030 75 Q CA 0.164 55.958 55.803 -0.015 0.000 0.943 75 Q CB -1.730 27.012 28.738 0.007 0.000 1.323 75 Q HN -0.248 7.908 8.270 -0.006 0.110 0.419 76 G N -2.438 106.343 108.800 -0.033 0.000 4.103 76 G HA2 -0.026 4.195 3.960 -0.016 0.000 0.163 76 G HA3 -0.026 3.919 3.960 -0.026 0.000 0.163 76 G C -1.166 173.714 174.900 -0.034 0.000 0.840 76 G CA 0.188 45.271 45.100 -0.027 0.000 0.905 76 G HN -0.273 7.888 8.290 -0.043 0.103 0.377 77 M N 1.511 121.080 119.600 -0.052 0.000 2.198 77 M HA -0.016 4.439 4.480 -0.041 0.000 0.315 77 M C -1.597 174.679 176.300 -0.041 0.000 1.134 77 M CA 1.228 56.498 55.300 -0.050 0.000 1.171 77 M CB 1.276 33.834 32.600 -0.070 0.000 1.413 77 M HN -0.219 8.033 8.290 -0.063 0.000 0.467 78 K N -2.367 118.013 120.400 -0.033 0.000 2.409 78 K HA 0.659 5.083 4.320 -0.032 -0.123 0.252 78 K C -0.378 176.207 176.600 -0.025 0.000 1.036 78 K CA -1.887 54.383 56.287 -0.028 0.000 0.871 78 K CB 3.566 36.055 32.500 -0.019 0.000 1.374 78 K HN -0.028 8.204 8.250 -0.030 0.000 0.459 79 V N 0.496 120.397 119.914 -0.022 0.000 2.539 79 V HA -0.506 3.603 4.120 -0.019 0.000 0.300 79 V C 0.069 176.157 176.094 -0.010 0.000 1.019 79 V CA 3.248 65.538 62.300 -0.017 0.000 1.160 79 V CB -0.501 31.313 31.823 -0.014 0.000 0.901 79 V HN 0.020 8.196 8.190 -0.022 0.000 0.481 80 G N 6.172 114.968 108.800 -0.006 0.000 2.176 80 G HA2 -0.372 3.652 3.960 0.005 0.000 0.253 80 G HA3 -0.372 3.588 3.960 0.001 0.000 0.253 80 G C -0.201 174.698 174.900 -0.002 0.000 0.979 80 G CA -0.149 44.951 45.100 -0.000 0.000 0.641 80 G HN 0.294 8.455 8.290 -0.007 0.125 0.530 81 G N -0.732 108.062 108.800 -0.009 0.000 2.467 81 G HA2 0.127 4.131 3.960 -0.004 0.000 0.257 81 G HA3 0.127 4.123 3.960 -0.018 -0.047 0.257 81 G C -1.811 173.082 174.900 -0.011 0.000 1.227 81 G CA -0.585 44.509 45.100 -0.011 0.000 0.835 81 G HN 0.014 8.130 8.290 -0.014 0.166 0.556 82 V N 1.520 121.433 119.914 -0.002 0.000 2.483 82 V HA 0.646 4.927 4.120 -0.006 -0.164 0.297 82 V C -1.580 174.520 176.094 0.010 0.000 1.027 82 V CA -1.778 60.525 62.300 0.006 0.000 0.855 82 V CB 2.146 33.986 31.823 0.028 0.000 0.995 82 V HN 0.256 8.447 8.190 0.003 0.000 0.424 83 R N 7.500 127.996 120.500 -0.007 0.000 2.538 83 R HA 0.500 4.864 4.340 0.040 0.000 0.292 83 R C -2.707 173.614 176.300 0.034 0.000 1.008 83 R CA -1.585 54.515 56.100 0.000 0.000 0.896 83 R CB 4.237 34.487 30.300 -0.084 0.000 1.187 83 R HN 1.071 9.325 8.270 -0.025 0.000 0.440 84 R N 7.360 127.929 120.500 0.114 0.000 2.207 84 R HA 0.392 4.970 4.340 0.172 -0.135 0.334 84 R C -1.850 174.583 176.300 0.221 0.000 1.013 84 R CA -0.698 55.508 56.100 0.177 0.000 0.858 84 R CB 1.202 31.625 30.300 0.206 0.000 1.094 84 R HN 0.442 8.789 8.270 0.128 0.000 0.457 85 L N 8.482 129.840 121.223 0.226 0.000 2.272 85 L HA 0.298 4.855 4.340 0.362 0.000 0.289 85 L C -1.475 175.589 176.870 0.324 0.000 1.032 85 L CA -0.416 54.601 54.840 0.295 0.000 0.810 85 L CB 1.681 43.895 42.059 0.257 0.000 1.205 85 L HN 1.112 9.464 8.230 0.204 0.000 0.422 86 T N 7.353 122.078 114.554 0.284 0.000 2.772 86 T HA 0.452 5.075 4.350 0.241 -0.128 0.288 86 T C -1.216 173.609 174.700 0.208 0.000 0.994 86 T CA 0.496 62.732 62.100 0.226 0.000 0.951 86 T CB 0.482 69.445 68.868 0.159 0.000 0.933 86 T HN 0.864 9.179 8.240 0.296 0.103 0.447 87 I N 4.389 125.089 120.570 0.217 0.000 2.509 87 I HA 0.674 4.936 4.170 0.155 0.000 0.293 87 I C -2.417 173.779 176.117 0.132 0.000 1.020 87 I CA -3.933 57.475 61.300 0.180 0.000 1.088 87 I CB 2.122 40.251 38.000 0.215 0.000 1.267 87 I HN 0.625 8.979 8.210 0.241 0.000 0.430 88 P HA 0.344 4.797 4.420 0.055 0.000 0.273 88 P C -1.348 175.991 177.300 0.065 0.000 1.250 88 P CA -1.943 61.196 63.100 0.066 0.000 0.793 88 P CB -0.531 31.200 31.700 0.051 0.000 1.011 89 P HA -0.135 4.310 4.420 0.043 0.000 0.226 89 P C 0.636 177.968 177.300 0.053 0.000 1.153 89 P CA 2.235 65.357 63.100 0.038 0.000 0.777 89 P CB 0.309 32.014 31.700 0.008 0.000 0.794 90 Q N -1.335 118.492 119.800 0.044 0.000 2.250 90 Q HA -0.143 4.217 4.340 0.034 0.000 0.200 90 Q C 0.807 176.831 176.000 0.040 0.000 0.941 90 Q CA 2.166 57.991 55.803 0.037 0.000 0.872 90 Q CB -0.652 28.102 28.738 0.027 0.000 0.965 90 Q HN 0.363 8.606 8.270 0.041 0.051 0.480 91 L N -3.987 117.267 121.223 0.052 0.000 2.728 91 L HA 0.129 4.489 4.340 0.032 0.000 0.238 91 L C -0.216 176.693 176.870 0.066 0.000 1.143 91 L CA -0.617 54.252 54.840 0.049 0.000 0.937 91 L CB 0.124 42.215 42.059 0.054 0.000 1.225 91 L HN -0.831 7.340 8.230 0.058 0.094 0.507 92 G N -2.628 106.233 108.800 0.101 0.000 2.583 92 G HA2 0.154 4.194 3.960 0.134 0.000 0.214 92 G HA3 0.154 4.312 3.960 0.227 -0.062 0.214 92 G C -0.083 174.939 174.900 0.203 0.000 2.072 92 G CA 0.189 45.392 45.100 0.171 0.000 0.745 92 G HN -0.676 7.495 8.290 0.095 0.176 0.762 93 Y N 1.780 122.075 120.300 -0.009 0.000 2.243 93 Y HA -0.025 4.502 4.550 -0.039 0.000 0.293 93 Y C 0.907 176.788 175.900 -0.032 0.000 1.124 93 Y CA 0.100 58.182 58.100 -0.030 0.000 1.159 93 Y CB 0.625 39.059 38.460 -0.043 0.000 1.008 93 Y HN 0.138 8.659 8.280 0.401 0.000 0.527 94 G N -3.375 105.509 108.800 0.140 0.000 2.423 94 G HA2 -0.154 3.844 3.960 0.047 0.000 0.684 94 G HA3 -0.154 3.831 3.960 0.041 0.000 0.684 94 G C -1.092 173.841 174.900 0.055 0.000 1.309 94 G CA -0.787 44.352 45.100 0.064 0.000 0.950 94 G HN -0.624 7.762 8.290 0.161 0.000 0.587 95 A N -1.263 121.575 122.820 0.030 0.000 2.125 95 A HA -0.157 4.175 4.320 0.021 0.000 0.219 95 A C 0.882 178.478 177.584 0.021 0.000 1.156 95 A CA 2.354 54.404 52.037 0.021 0.000 0.671 95 A CB -0.523 18.485 19.000 0.013 0.000 0.794 95 A HN 0.498 8.661 8.150 0.023 0.000 0.459 96 R N -2.247 118.269 120.500 0.027 0.000 2.112 96 R HA -0.056 4.294 4.340 0.017 0.000 0.216 96 R C 0.434 176.760 176.300 0.044 0.000 1.080 96 R CA -0.315 55.800 56.100 0.025 0.000 0.996 96 R CB 0.253 30.562 30.300 0.015 0.000 0.902 96 R HN -0.024 8.204 8.270 0.029 0.059 0.449 97 G N -2.599 106.252 108.800 0.084 0.000 2.750 97 G HA2 -0.235 3.869 3.960 0.239 0.000 0.228 97 G HA3 -0.235 3.827 3.960 0.065 -0.063 0.228 97 G C -1.173 173.837 174.900 0.185 0.000 1.367 97 G CA -0.393 44.792 45.100 0.142 0.000 0.871 97 G HN -0.949 7.305 8.290 0.088 0.089 0.560 98 A N -0.123 122.832 122.820 0.224 0.000 1.878 98 A HA 0.005 4.424 4.320 0.165 0.000 0.215 98 A C -0.600 177.025 177.584 0.068 0.000 1.310 98 A CA 1.040 53.188 52.037 0.186 0.000 0.612 98 A CB 1.156 20.313 19.000 0.262 0.000 0.989 98 A HN 0.052 8.284 8.150 0.136 0.000 0.472 99 G N -2.828 105.988 108.800 0.027 0.000 2.348 99 G HA2 -0.101 3.864 3.960 0.008 0.000 0.196 99 G HA3 -0.101 3.871 3.960 0.019 0.000 0.196 99 G C -0.026 174.873 174.900 -0.003 0.000 2.862 99 G CA -0.455 44.652 45.100 0.012 0.000 0.802 99 G HN -0.538 7.753 8.290 0.002 0.000 0.500 100 G N 5.976 114.767 108.800 -0.015 0.000 3.548 100 G HA2 -0.511 3.441 3.960 -0.014 0.000 0.224 100 G HA3 -0.511 3.448 3.960 -0.003 0.000 0.224 100 G C 0.380 175.261 174.900 -0.032 0.000 1.351 100 G CA 1.076 46.167 45.100 -0.015 0.000 0.905 100 G HN 0.312 8.592 8.290 -0.016 0.000 0.561 101 V N 1.853 121.744 119.914 -0.039 0.000 2.295 101 V HA -0.230 3.879 4.120 -0.019 0.000 0.246 101 V C -0.989 174.986 176.094 -0.197 0.000 1.049 101 V CA 2.077 64.335 62.300 -0.069 0.000 1.024 101 V CB 0.344 32.138 31.823 -0.048 0.000 0.648 101 V HN -0.224 7.869 8.190 -0.022 0.083 0.447 102 I N -3.383 117.031 120.570 -0.260 0.000 2.796 102 I HA 0.327 4.269 4.170 -0.381 0.000 0.279 102 I C -2.787 173.185 176.117 -0.242 0.000 1.289 102 I CA -2.758 58.294 61.300 -0.413 0.000 1.021 102 I CB 0.094 37.559 38.000 -0.892 0.000 1.414 102 I HN -0.564 7.545 8.210 -0.169 0.000 0.562 103 P HA 0.307 4.699 4.420 -0.047 0.000 0.273 103 P C -1.811 175.448 177.300 -0.069 0.000 1.250 103 P CA -1.661 61.395 63.100 -0.073 0.000 0.793 103 P CB -0.630 31.040 31.700 -0.049 0.000 1.011 104 P HA 0.004 4.417 4.420 -0.011 0.000 0.273 104 P C 0.161 177.450 177.300 -0.019 0.000 1.250 104 P CA -0.555 62.535 63.100 -0.016 0.000 0.793 104 P CB 0.613 32.312 31.700 -0.000 0.000 1.011 105 N N -5.405 113.289 118.700 -0.010 0.000 2.741 105 N HA -0.470 4.270 4.740 -0.001 0.000 0.251 105 N C -1.699 173.802 175.510 -0.014 0.000 1.112 105 N CA 1.600 54.646 53.050 -0.007 0.000 0.750 105 N CB -0.371 38.113 38.487 -0.005 0.000 1.119 105 N HN 0.497 8.876 8.380 -0.002 0.000 0.561 106 A N -2.314 120.490 122.820 -0.028 0.000 2.335 106 A HA 0.287 4.595 4.320 -0.020 0.000 0.304 106 A C -1.404 176.158 177.584 -0.037 0.000 1.118 106 A CA -0.979 51.037 52.037 -0.036 0.000 0.757 106 A CB 1.986 20.950 19.000 -0.059 0.000 1.188 106 A HN -0.631 7.450 8.150 -0.034 0.048 0.460 107 T N 3.700 118.250 114.554 -0.007 0.000 2.930 107 T HA -0.129 4.233 4.350 0.020 0.000 0.306 107 T C -0.175 174.535 174.700 0.018 0.000 1.045 107 T CA 1.376 63.485 62.100 0.015 0.000 1.134 107 T CB 0.479 69.368 68.868 0.035 0.000 0.961 107 T HN 0.038 8.277 8.240 -0.001 0.000 0.545 108 L N 1.931 123.177 121.223 0.038 0.000 2.365 108 L HA 0.544 5.041 4.340 0.081 -0.109 0.273 108 L C -2.161 174.774 176.870 0.108 0.000 1.000 108 L CA -1.236 53.636 54.840 0.054 0.000 0.819 108 L CB 2.838 44.876 42.059 -0.034 0.000 1.284 108 L HN 0.605 8.870 8.230 0.060 0.000 0.418 109 V N 0.336 120.302 119.914 0.087 0.000 2.581 109 V HA 0.553 4.928 4.120 0.207 -0.131 0.303 109 V C -1.666 174.416 176.094 -0.020 0.000 1.041 109 V CA -1.239 61.146 62.300 0.142 0.000 0.907 109 V CB 2.601 34.563 31.823 0.232 0.000 0.994 109 V HN 0.424 8.677 8.190 0.105 0.000 0.442 110 F N 4.826 124.921 119.950 0.242 0.000 2.547 110 F HA 0.490 5.259 4.527 0.020 -0.230 0.316 110 F C -1.622 174.209 175.800 0.050 0.000 1.121 110 F CA -2.032 56.052 58.000 0.141 0.000 0.911 110 F CB 4.747 43.923 39.000 0.293 0.000 1.179 110 F HN 1.133 9.552 8.300 0.380 0.109 0.443 111 E N 4.727 124.998 120.200 0.120 0.000 2.055 111 E HA 0.260 4.682 4.350 0.120 0.000 0.274 111 E C -1.166 175.410 176.600 -0.041 0.000 0.949 111 E CA -1.205 55.220 56.400 0.040 0.000 0.775 111 E CB 1.795 31.472 29.700 -0.039 0.000 1.097 111 E HN 0.291 8.576 8.360 -0.011 0.068 0.404 112 V N 8.297 128.150 119.914 -0.103 0.000 2.406 112 V HA 0.324 4.533 4.120 -0.227 -0.226 0.272 112 V C -1.365 174.666 176.094 -0.106 0.000 1.043 112 V CA -1.023 61.150 62.300 -0.212 0.000 0.915 112 V CB 0.691 32.269 31.823 -0.408 0.000 0.988 112 V HN 0.790 8.939 8.190 -0.068 0.000 0.466 113 E N 6.724 126.888 120.200 -0.061 0.000 2.216 113 E HA 0.793 5.335 4.350 -0.025 -0.207 0.260 113 E C -0.734 175.864 176.600 -0.004 0.000 0.880 113 E CA -2.631 53.759 56.400 -0.016 0.000 0.765 113 E CB 2.604 32.312 29.700 0.014 0.000 1.174 113 E HN 0.605 8.933 8.360 -0.053 0.000 0.417 114 L N 4.632 125.844 121.223 -0.019 0.000 2.477 114 L HA -0.180 4.147 4.340 -0.022 0.000 0.272 114 L C 0.326 177.198 176.870 0.003 0.000 1.157 114 L CA 1.004 55.834 54.840 -0.017 0.000 0.889 114 L CB -0.904 41.137 42.059 -0.030 0.000 1.158 114 L HN 0.516 8.730 8.230 -0.027 0.000 0.473 115 L N 5.120 126.347 121.223 0.007 0.000 2.286 115 L HA 0.027 4.385 4.340 0.030 0.000 0.203 115 L C 0.334 177.206 176.870 0.003 0.000 1.068 115 L CA 1.093 55.945 54.840 0.020 0.000 0.811 115 L CB 0.692 42.771 42.059 0.033 0.000 0.989 115 L HN 0.772 9.001 8.230 -0.002 0.000 0.467 116 D N -5.359 115.034 120.400 -0.011 0.000 2.683 116 D HA 0.080 4.711 4.640 -0.015 0.000 0.246 116 D C -2.191 174.089 176.300 -0.032 0.000 1.238 116 D CA -0.060 53.930 54.000 -0.017 0.000 0.759 116 D CB 2.396 43.189 40.800 -0.012 0.000 1.349 116 D HN -0.578 7.783 8.370 -0.016 0.000 0.426 117 V N 0.000 119.894 119.914 -0.034 0.000 2.409 117 V HA 0.000 4.083 4.120 -0.062 0.000 0.244 117 V CA 0.000 62.272 62.300 -0.047 0.000 1.235 117 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 117 V HN 0.000 8.174 8.190 -0.027 0.000 0.556