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 2l2s_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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 2 P HA 0.089 4.512 4.420 0.004 0.000 0.219 2 P C -0.086 177.218 177.300 0.006 0.000 1.150 2 P CA 0.190 63.293 63.100 0.004 0.000 0.814 2 P CB 0.675 32.377 31.700 0.003 0.000 0.787 3 G N 0.419 109.224 108.800 0.007 0.000 2.353 3 G HA2 -0.083 3.883 3.960 0.011 0.000 0.308 3 G HA3 -0.083 3.883 3.960 0.010 0.000 0.308 3 G C -2.053 172.854 174.900 0.012 0.000 1.418 3 G CA -0.630 44.476 45.100 0.010 0.000 0.966 3 G HN -0.189 8.082 8.290 0.007 0.022 0.638 4 S N -0.775 114.934 115.700 0.015 0.000 2.690 4 S HA 0.437 4.916 4.470 0.015 0.000 0.291 4 S C -0.844 173.769 174.600 0.021 0.000 1.138 4 S CA -0.507 57.703 58.200 0.018 0.000 1.013 4 S CB 1.448 64.660 63.200 0.021 0.000 1.053 4 S HN 0.321 8.641 8.310 0.016 0.000 0.539 5 M N 2.268 121.881 119.600 0.022 0.000 2.272 5 M HA 0.125 4.758 4.480 0.030 -0.135 0.240 5 M C -1.917 174.397 176.300 0.024 0.000 0.991 5 M CA 0.912 56.226 55.300 0.023 0.000 1.008 5 M CB 2.357 34.967 32.600 0.016 0.000 2.221 5 M HN 0.189 8.491 8.290 0.020 0.000 0.469 6 T N 6.835 121.409 114.554 0.033 0.000 2.889 6 T HA 0.366 4.727 4.350 0.019 0.000 0.315 6 T C -2.397 172.321 174.700 0.031 0.000 1.291 6 T CA -0.229 61.888 62.100 0.029 0.000 1.028 6 T CB 2.103 70.991 68.868 0.034 0.000 1.235 6 T HN 0.457 8.935 8.240 0.042 -0.213 0.491 7 V N 5.112 125.030 119.914 0.007 0.000 2.656 7 V HA 0.406 4.515 4.120 -0.019 0.000 0.307 7 V C -1.238 174.818 176.094 -0.063 0.000 1.051 7 V CA -1.246 61.040 62.300 -0.025 0.000 0.893 7 V CB 2.182 33.989 31.823 -0.025 0.000 0.999 7 V HN 0.063 8.256 8.190 0.004 0.000 0.426 8 V N 7.192 127.011 119.914 -0.158 0.000 2.888 8 V HA 0.453 4.504 4.120 -0.114 0.000 0.309 8 V C -2.057 173.815 176.094 -0.370 0.000 1.114 8 V CA -1.410 60.775 62.300 -0.192 0.000 0.940 8 V CB 3.498 35.261 31.823 -0.102 0.000 1.021 8 V HN 0.365 8.420 8.190 -0.226 0.000 0.426 9 T N 6.576 120.997 114.554 -0.222 0.000 2.945 9 T HA 0.416 4.583 4.350 -0.306 0.000 0.286 9 T C -0.809 173.816 174.700 -0.124 0.000 1.025 9 T CA -1.123 60.855 62.100 -0.203 0.000 1.039 9 T CB 1.959 70.768 68.868 -0.099 0.000 1.068 9 T HN 0.102 8.262 8.240 -0.135 0.000 0.497 10 T N 1.431 115.943 114.554 -0.070 0.000 2.923 10 T HA 0.357 4.729 4.350 0.036 0.000 0.281 10 T C 0.228 174.942 174.700 0.024 0.000 0.995 10 T CA -1.918 60.197 62.100 0.024 0.000 0.985 10 T CB 1.990 70.920 68.868 0.104 0.000 1.114 10 T HN 0.100 8.290 8.240 -0.083 0.000 0.548 11 E N -0.389 119.834 120.200 0.038 0.000 2.204 11 E HA -0.144 4.219 4.350 0.022 0.000 0.194 11 E C 0.920 177.539 176.600 0.032 0.000 0.989 11 E CA 1.841 58.259 56.400 0.030 0.000 0.824 11 E CB -0.240 29.479 29.700 0.031 0.000 0.756 11 E HN 0.362 8.753 8.360 0.051 0.000 0.477 12 S N -3.465 112.260 115.700 0.043 0.000 2.423 12 S HA -0.133 4.360 4.470 0.038 0.000 0.231 12 S C 0.640 175.264 174.600 0.040 0.000 1.014 12 S CA 0.695 58.922 58.200 0.044 0.000 0.965 12 S CB 0.266 63.501 63.200 0.058 0.000 0.785 12 S HN -0.317 7.999 8.310 0.053 0.026 0.495 13 G N -0.686 108.135 108.800 0.035 0.000 2.436 13 G HA2 -0.151 3.820 3.960 0.018 0.000 0.204 13 G HA3 -0.151 3.829 3.960 0.033 0.000 0.204 13 G C -1.640 173.279 174.900 0.031 0.000 1.026 13 G CA -0.225 44.892 45.100 0.029 0.000 0.658 13 G HN -0.520 7.652 8.290 0.034 0.138 0.499 14 L N -2.011 119.244 121.223 0.053 0.000 2.472 14 L HA 0.070 4.456 4.340 0.076 0.000 0.273 14 L C -1.496 175.386 176.870 0.019 0.000 1.254 14 L CA 0.957 55.840 54.840 0.070 0.000 0.823 14 L CB 0.339 42.466 42.059 0.113 0.000 1.096 14 L HN -0.789 7.412 8.230 0.062 0.066 0.521 15 K N -2.575 117.836 120.400 0.019 0.000 2.480 15 K HA 0.528 4.653 4.320 -0.326 0.000 0.258 15 K C -1.037 175.553 176.600 -0.016 0.000 0.990 15 K CA -1.310 54.900 56.287 -0.127 0.000 0.857 15 K CB 4.611 37.055 32.500 -0.094 0.000 1.384 15 K HN 0.056 8.354 8.250 0.080 0.000 0.446 16 Y N -3.980 116.347 120.300 0.045 0.000 2.581 16 Y HA 0.718 5.500 4.550 0.048 -0.203 0.337 16 Y C -2.516 173.406 175.900 0.036 0.000 1.108 16 Y CA -2.067 56.056 58.100 0.038 0.000 1.033 16 Y CB 3.170 41.642 38.460 0.020 0.000 1.318 16 Y HN -0.093 7.797 8.280 -0.650 0.000 0.459 17 E N -0.530 119.828 120.200 0.263 0.000 2.317 17 E HA 0.402 4.861 4.350 0.182 0.000 0.270 17 E C -1.250 175.443 176.600 0.154 0.000 0.885 17 E CA -2.387 54.120 56.400 0.178 0.000 0.760 17 E CB 4.549 34.313 29.700 0.106 0.000 1.227 17 E HN 0.088 8.485 8.360 0.245 0.110 0.434 18 D N 1.068 121.540 120.400 0.120 0.000 2.277 18 D HA -0.044 4.639 4.640 0.072 0.000 0.249 18 D C -1.236 175.102 176.300 0.062 0.000 1.134 18 D CA 0.147 54.195 54.000 0.080 0.000 0.863 18 D CB 0.593 41.433 40.800 0.066 0.000 1.143 18 D HN 0.279 8.719 8.370 0.117 0.000 0.458 19 L N 3.332 124.588 121.223 0.056 0.000 2.624 19 L HA 0.261 4.629 4.340 0.048 0.000 0.222 19 L C -0.888 176.006 176.870 0.040 0.000 1.046 19 L CA 0.230 55.101 54.840 0.052 0.000 0.872 19 L CB 2.451 44.551 42.059 0.069 0.000 1.190 19 L HN 0.396 8.657 8.230 0.051 0.000 0.487 20 T N -0.778 113.797 114.554 0.034 0.000 3.705 20 T HA 0.192 4.556 4.350 0.023 0.000 0.342 20 T C -1.710 173.001 174.700 0.017 0.000 1.043 20 T CA -0.884 61.231 62.100 0.026 0.000 1.071 20 T CB 1.990 70.875 68.868 0.029 0.000 1.124 20 T HN -0.231 8.030 8.240 0.034 0.000 0.467 21 E N 6.917 127.125 120.200 0.012 0.000 2.414 21 E HA -0.074 4.277 4.350 0.001 0.000 0.263 21 E C 0.022 176.623 176.600 0.002 0.000 1.000 21 E CA 0.300 56.703 56.400 0.005 0.000 0.914 21 E CB 1.053 30.756 29.700 0.005 0.000 0.948 21 E HN 0.314 8.682 8.360 0.014 0.000 0.444 22 G N 3.469 112.266 108.800 -0.005 0.000 2.437 22 G HA2 0.234 4.193 3.960 -0.002 0.000 0.315 22 G HA3 0.234 4.247 3.960 -0.010 -0.059 0.315 22 G C -0.499 174.395 174.900 -0.011 0.000 1.210 22 G CA -0.657 44.438 45.100 -0.007 0.000 0.943 22 G HN 0.120 8.404 8.290 -0.010 0.000 0.471 23 S N 6.467 122.162 115.700 -0.008 0.000 3.548 23 S HA 0.138 4.601 4.470 -0.011 0.000 0.195 23 S C -0.486 174.107 174.600 -0.012 0.000 1.432 23 S CA -0.247 57.948 58.200 -0.009 0.000 1.087 23 S CB -1.165 62.031 63.200 -0.006 0.000 1.337 23 S HN 0.466 8.774 8.310 -0.005 0.000 0.505 24 G N 1.920 110.710 108.800 -0.016 0.000 2.451 24 G HA2 0.110 4.060 3.960 -0.016 0.000 0.188 24 G HA3 0.110 4.058 3.960 -0.020 0.000 0.188 24 G C -2.223 172.663 174.900 -0.023 0.000 1.512 24 G CA -0.105 44.983 45.100 -0.019 0.000 0.679 24 G HN -0.517 7.701 8.290 -0.018 0.062 0.640 25 A N -0.268 122.535 122.820 -0.029 0.000 2.572 25 A HA 0.081 4.382 4.320 -0.030 0.000 0.303 25 A C -2.266 175.294 177.584 -0.041 0.000 1.059 25 A CA -0.544 51.473 52.037 -0.033 0.000 0.788 25 A CB 1.759 20.739 19.000 -0.034 0.000 1.282 25 A HN -0.705 7.511 8.150 -0.029 -0.084 0.397 26 E N 3.166 123.341 120.200 -0.042 0.000 2.415 26 E HA -0.058 4.461 4.350 -0.052 -0.200 0.262 26 E C 0.077 176.643 176.600 -0.056 0.000 1.038 26 E CA -1.015 55.355 56.400 -0.049 0.000 0.921 26 E CB 0.255 29.927 29.700 -0.047 0.000 0.950 26 E HN 0.013 8.351 8.360 -0.037 0.000 0.438 27 A N 4.892 127.674 122.820 -0.064 0.000 2.531 27 A HA -0.201 4.064 4.320 -0.091 0.000 0.236 27 A C -1.151 176.389 177.584 -0.073 0.000 1.062 27 A CA 1.157 53.146 52.037 -0.080 0.000 0.760 27 A CB 0.715 19.663 19.000 -0.087 0.000 0.995 27 A HN -0.031 8.082 8.150 -0.062 0.000 0.501 28 R N 1.659 122.108 120.500 -0.086 0.000 2.573 28 R HA 0.087 4.394 4.340 -0.055 0.000 0.272 28 R C -0.440 175.815 176.300 -0.075 0.000 1.009 28 R CA -0.937 55.121 56.100 -0.071 0.000 1.059 28 R CB 2.113 32.372 30.300 -0.068 0.000 1.112 28 R HN 0.042 8.248 8.270 -0.105 0.000 0.517 29 A N 0.641 123.430 122.820 -0.052 0.000 2.310 29 A HA -0.035 4.369 4.320 -0.044 -0.110 0.299 29 A C 0.463 178.020 177.584 -0.044 0.000 1.147 29 A CA -0.514 51.499 52.037 -0.041 0.000 0.818 29 A CB 0.551 19.539 19.000 -0.020 0.000 1.096 29 A HN 0.080 8.205 8.150 -0.043 0.000 0.495 30 G N 2.786 111.561 108.800 -0.042 0.000 2.184 30 G HA2 -0.490 3.452 3.960 -0.030 0.000 0.264 30 G HA3 -0.490 3.450 3.960 -0.032 0.000 0.264 30 G C -1.331 173.533 174.900 -0.061 0.000 0.975 30 G CA 0.113 45.189 45.100 -0.040 0.000 0.642 30 G HN 0.781 8.945 8.290 -0.036 0.104 0.536 31 Q N -0.191 119.555 119.800 -0.090 0.000 2.348 31 Q HA 0.308 4.593 4.340 -0.091 0.000 0.271 31 Q C -1.135 174.760 176.000 -0.175 0.000 1.067 31 Q CA -1.873 53.864 55.803 -0.110 0.000 0.839 31 Q CB 2.712 31.390 28.738 -0.100 0.000 1.354 31 Q HN -0.578 7.554 8.270 -0.095 0.082 0.447 32 T N 4.410 118.860 114.554 -0.174 0.000 2.869 32 T HA 0.098 4.433 4.350 -0.316 -0.174 0.295 32 T C -0.330 174.199 174.700 -0.284 0.000 0.987 32 T CA 0.332 62.286 62.100 -0.243 0.000 1.109 32 T CB 0.077 68.842 68.868 -0.172 0.000 0.932 32 T HN 0.216 8.377 8.240 -0.131 0.000 0.518 33 V N -0.682 118.970 119.914 -0.438 0.000 2.760 33 V HA 0.507 4.481 4.120 -0.243 0.000 0.309 33 V C -1.900 174.000 176.094 -0.324 0.000 1.077 33 V CA -2.484 59.595 62.300 -0.368 0.000 0.910 33 V CB 3.130 34.713 31.823 -0.399 0.000 1.008 33 V HN 0.771 8.477 8.190 -0.621 0.111 0.424 34 S N 6.893 122.492 115.700 -0.169 0.000 2.422 34 S HA 0.537 5.086 4.470 -0.072 -0.123 0.298 34 S C -0.874 173.705 174.600 -0.034 0.000 1.118 34 S CA -0.767 57.379 58.200 -0.090 0.000 1.083 34 S CB 0.466 63.612 63.200 -0.088 0.000 0.971 34 S HN 0.306 8.429 8.310 -0.149 0.097 0.478 35 V N -0.530 119.438 119.914 0.090 0.000 3.114 35 V HA 0.720 4.941 4.120 0.013 -0.093 0.308 35 V C -1.905 174.301 176.094 0.187 0.000 1.168 35 V CA -2.539 59.835 62.300 0.124 0.000 1.015 35 V CB 3.614 35.569 31.823 0.220 0.000 1.050 35 V HN 0.469 8.670 8.190 0.196 0.107 0.433 36 H N 3.639 122.815 119.070 0.176 0.000 2.489 36 H HA 0.414 5.023 4.556 0.087 0.000 0.322 36 H C -1.087 174.307 175.328 0.110 0.000 1.091 36 H CA -1.367 54.735 56.048 0.091 0.000 1.291 36 H CB 2.074 31.834 29.762 -0.003 0.000 1.436 36 H HN 0.732 9.001 8.280 0.170 0.113 0.480 37 Y N 1.219 121.669 120.300 0.249 0.000 2.393 37 Y HA 1.058 5.910 4.550 0.098 -0.243 0.341 37 Y C -1.357 174.539 175.900 -0.007 0.000 0.988 37 Y CA -3.374 54.823 58.100 0.162 0.000 1.078 37 Y CB 2.402 41.081 38.460 0.366 0.000 1.203 37 Y HN 0.323 8.519 8.280 -0.139 0.000 0.453 38 T N 3.706 118.245 114.554 -0.024 0.000 2.890 38 T HA 0.431 4.674 4.350 -0.462 -0.170 0.295 38 T C -0.369 173.916 174.700 -0.691 0.000 0.993 38 T CA -1.595 60.187 62.100 -0.530 0.000 0.979 38 T CB 1.201 69.444 68.868 -1.042 0.000 0.967 38 T HN 0.248 8.538 8.240 0.083 0.000 0.441 39 G N 3.959 112.294 108.800 -0.774 0.000 2.325 39 G HA2 0.509 3.475 3.960 -1.655 0.000 0.298 39 G HA3 0.509 3.441 3.960 -1.713 0.000 0.298 39 G C -2.121 171.704 174.900 -1.792 0.000 1.134 39 G CA -0.949 43.240 45.100 -1.518 0.000 0.876 39 G HN 0.548 8.387 8.290 -0.571 0.109 0.452 40 W N 3.702 124.394 121.300 -1.013 0.000 2.785 40 W HA 0.481 5.033 4.660 -0.440 -0.156 0.333 40 W C -1.518 175.003 176.519 0.003 0.000 1.062 40 W CA -1.937 55.151 57.345 -0.427 0.000 1.233 40 W CB 3.297 32.619 29.460 -0.229 0.000 1.413 40 W HN 0.994 8.514 8.180 -0.938 0.098 0.489 41 L N 2.402 123.888 121.223 0.438 0.000 2.470 41 L HA 0.014 4.602 4.340 0.414 0.000 0.243 41 L C 1.283 178.269 176.870 0.194 0.000 1.227 41 L CA 0.051 55.102 54.840 0.352 0.000 0.824 41 L CB 1.472 43.693 42.059 0.270 0.000 1.175 41 L HN 0.480 8.829 8.230 0.409 0.126 0.503 42 T N -4.531 110.102 114.554 0.132 0.000 2.881 42 T HA -0.285 4.119 4.350 0.090 0.000 0.270 42 T C 0.283 175.013 174.700 0.051 0.000 1.068 42 T CA 2.512 64.663 62.100 0.084 0.000 1.131 42 T CB -0.209 68.697 68.868 0.063 0.000 0.871 42 T HN 0.029 8.344 8.240 0.126 0.000 0.479 43 D N 0.319 120.749 120.400 0.050 0.000 2.327 43 D HA -0.015 4.628 4.640 0.004 0.000 0.205 43 D C 0.507 176.801 176.300 -0.011 0.000 0.989 43 D CA 0.845 54.856 54.000 0.018 0.000 0.873 43 D CB 0.614 41.427 40.800 0.022 0.000 0.955 43 D HN 0.117 8.501 8.370 0.074 0.031 0.515 44 G N -2.204 106.602 108.800 0.011 0.000 2.183 44 G HA2 -0.290 3.587 3.960 -0.139 0.000 0.168 44 G HA3 -0.290 3.576 3.960 -0.158 0.000 0.168 44 G C -1.131 173.774 174.900 0.010 0.000 1.008 44 G CA -0.309 44.741 45.100 -0.084 0.000 0.677 44 G HN -0.828 7.346 8.290 0.073 0.161 0.498 45 Q N 0.224 120.099 119.800 0.125 0.000 2.281 45 Q HA -0.132 4.287 4.340 0.132 0.000 0.267 45 Q C -0.759 175.425 176.000 0.306 0.000 1.053 45 Q CA -0.246 55.667 55.803 0.182 0.000 0.905 45 Q CB 0.481 29.317 28.738 0.162 0.000 1.195 45 Q HN -0.025 8.317 8.270 0.120 0.000 0.398 46 K N 6.727 127.306 120.400 0.299 0.000 2.339 46 K HA 0.086 4.659 4.320 0.058 -0.218 0.286 46 K C 0.060 176.701 176.600 0.069 0.000 1.050 46 K CA 0.532 56.916 56.287 0.162 0.000 0.956 46 K CB 0.497 33.108 32.500 0.185 0.000 0.990 46 K HN 0.468 8.863 8.250 0.242 0.000 0.475 47 F N 2.799 122.771 119.950 0.036 0.000 2.775 47 F HA 0.381 4.938 4.527 0.050 0.000 0.313 47 F C -1.327 174.511 175.800 0.063 0.000 1.121 47 F CA -2.044 55.986 58.000 0.050 0.000 1.206 47 F CB 0.655 39.696 39.000 0.068 0.000 1.052 47 F HN 0.203 7.936 8.300 -0.945 0.000 0.524 48 D N -0.798 119.504 120.400 -0.163 0.000 2.530 48 D HA 0.175 4.858 4.640 0.071 0.000 0.193 48 D C -2.355 173.829 176.300 -0.194 0.000 1.243 48 D CA 0.826 54.809 54.000 -0.028 0.000 0.803 48 D CB 3.038 43.961 40.800 0.204 0.000 1.955 48 D HN -0.639 7.465 8.370 -0.340 0.062 0.529 49 S N 6.529 122.126 115.700 -0.173 0.000 2.746 49 S HA 0.269 4.500 4.470 -0.397 0.000 0.273 49 S C 0.561 174.936 174.600 -0.374 0.000 1.172 49 S CA -0.860 57.160 58.200 -0.299 0.000 1.116 49 S CB 1.622 64.699 63.200 -0.205 0.000 1.057 49 S HN 0.251 8.511 8.310 -0.084 0.000 0.483 50 S N 8.685 123.963 115.700 -0.702 0.000 2.419 50 S HA -0.242 3.855 4.470 -0.622 0.000 0.235 50 S C 1.440 175.885 174.600 -0.258 0.000 1.019 50 S CA 3.000 60.803 58.200 -0.662 0.000 0.982 50 S CB -0.209 62.508 63.200 -0.805 0.000 0.789 50 S HN 0.541 8.340 8.310 -0.852 0.000 0.490 51 K N -0.522 119.657 120.400 -0.368 0.000 2.281 51 K HA -0.235 3.891 4.320 -0.322 0.000 0.203 51 K C 2.491 179.018 176.600 -0.121 0.000 1.046 51 K CA 1.951 58.057 56.287 -0.300 0.000 0.938 51 K CB -0.812 31.490 32.500 -0.329 0.000 0.737 51 K HN -0.341 7.607 8.250 -0.440 0.038 0.458 52 D N 0.689 121.023 120.400 -0.110 0.000 2.123 52 D HA -0.221 4.393 4.640 -0.044 0.000 0.196 52 D C 1.435 177.730 176.300 -0.009 0.000 0.992 52 D CA 2.893 56.863 54.000 -0.049 0.000 0.833 52 D CB 0.113 40.888 40.800 -0.041 0.000 0.954 52 D HN 0.238 8.333 8.370 -0.160 0.179 0.455 53 R N -2.201 118.306 120.500 0.011 0.000 2.316 53 R HA -0.070 4.295 4.340 0.043 0.000 0.202 53 R C -0.245 176.093 176.300 0.062 0.000 1.029 53 R CA -0.068 56.063 56.100 0.051 0.000 1.018 53 R CB 0.310 30.662 30.300 0.086 0.000 0.888 53 R HN -0.531 7.728 8.270 -0.008 0.006 0.471 54 N N -4.379 114.355 118.700 0.056 0.000 2.741 54 N HA -0.411 4.423 4.740 0.048 -0.066 0.251 54 N C -1.495 174.083 175.510 0.112 0.000 1.112 54 N CA 1.805 54.894 53.050 0.065 0.000 0.750 54 N CB -1.716 36.796 38.487 0.042 0.000 1.119 54 N HN 0.019 8.193 8.380 0.029 0.223 0.561 55 D N -2.212 118.290 120.400 0.171 0.000 2.654 55 D HA 0.412 5.125 4.640 0.123 0.000 0.231 55 D C -2.686 173.697 176.300 0.137 0.000 1.239 55 D CA -1.292 52.794 54.000 0.143 0.000 0.790 55 D CB 3.446 44.301 40.800 0.092 0.000 1.480 55 D HN -0.700 7.743 8.370 0.190 0.041 0.442 56 P HA 0.034 3.923 4.420 -0.884 0.000 0.271 56 P C -1.470 175.867 177.300 0.061 0.000 1.216 56 P CA -0.294 62.612 63.100 -0.322 0.000 0.776 56 P CB 0.614 32.135 31.700 -0.298 0.000 0.881 57 F N 4.074 124.047 119.950 0.038 0.000 2.462 57 F HA -0.089 4.557 4.527 0.198 0.000 0.360 57 F C -1.578 174.385 175.800 0.272 0.000 1.134 57 F CA -1.779 56.360 58.000 0.233 0.000 1.148 57 F CB 0.376 39.642 39.000 0.444 0.000 1.147 57 F HN -0.002 8.350 8.300 0.237 0.090 0.550 58 A N 8.509 131.230 122.820 -0.166 0.000 2.279 58 A HA 0.271 4.577 4.320 -0.232 -0.126 0.306 58 A C -1.382 175.945 177.584 -0.428 0.000 1.300 58 A CA -1.169 50.714 52.037 -0.257 0.000 0.925 58 A CB -0.121 18.803 19.000 -0.128 0.000 1.152 58 A HN 0.169 8.325 8.150 0.010 0.000 0.544 59 F N 1.851 121.442 119.950 -0.597 0.000 2.599 59 F HA 0.324 4.616 4.527 -0.392 0.000 0.311 59 F C -2.321 173.350 175.800 -0.216 0.000 1.076 59 F CA -2.420 55.292 58.000 -0.480 0.000 0.937 59 F CB 2.261 40.864 39.000 -0.662 0.000 1.282 59 F HN 0.382 8.347 8.300 -0.559 0.000 0.460 60 V N 2.109 121.950 119.914 -0.121 0.000 2.455 60 V HA 0.041 4.184 4.120 -0.269 -0.185 0.273 60 V C -0.519 175.527 176.094 -0.081 0.000 1.045 60 V CA -0.673 61.533 62.300 -0.157 0.000 0.976 60 V CB -0.627 31.169 31.823 -0.046 0.000 0.993 60 V HN 0.348 8.567 8.190 0.048 0.000 0.475 61 L N 8.609 129.699 121.223 -0.221 0.000 2.410 61 L HA 0.097 4.521 4.340 0.140 0.000 0.273 61 L C 0.086 176.974 176.870 0.030 0.000 1.144 61 L CA 0.266 55.075 54.840 -0.052 0.000 0.863 61 L CB 0.734 42.713 42.059 -0.132 0.000 1.140 61 L HN 0.240 8.285 8.230 -0.309 0.000 0.463 62 G N 5.466 114.328 108.800 0.104 0.000 2.182 62 G HA2 -0.407 3.601 3.960 0.080 0.000 0.248 62 G HA3 -0.407 3.577 3.960 0.040 0.000 0.248 62 G C -0.403 174.529 174.900 0.053 0.000 1.042 62 G CA 0.649 45.790 45.100 0.068 0.000 0.775 62 G HN 0.658 9.059 8.290 0.186 0.000 0.501 63 G N -1.742 107.103 108.800 0.076 0.000 2.651 63 G HA2 0.094 4.073 3.960 0.032 0.000 0.207 63 G HA3 0.094 4.089 3.960 0.059 0.000 0.207 63 G C -0.188 174.739 174.900 0.045 0.000 1.131 63 G CA -0.031 45.100 45.100 0.053 0.000 0.816 63 G HN -0.446 7.918 8.290 0.123 0.000 0.534 64 G N -1.260 107.573 108.800 0.055 0.000 2.155 64 G HA2 -0.270 3.701 3.960 0.019 0.000 0.130 64 G HA3 -0.270 3.699 3.960 0.014 0.000 0.130 64 G C -0.216 174.685 174.900 0.002 0.000 1.027 64 G CA -0.006 45.107 45.100 0.023 0.000 0.705 64 G HN -0.007 8.336 8.290 0.089 0.000 0.496 65 M N -0.174 119.439 119.600 0.022 0.000 2.560 65 M HA 0.236 4.689 4.480 -0.045 0.000 0.297 65 M C -0.720 175.505 176.300 -0.125 0.000 1.201 65 M CA 0.351 55.640 55.300 -0.019 0.000 0.973 65 M CB 0.517 33.147 32.600 0.050 0.000 1.401 65 M HN -0.058 8.276 8.290 0.073 0.000 0.497 66 V N -3.248 116.578 119.914 -0.148 0.000 3.181 66 V HA 0.427 4.213 4.120 -0.556 0.000 0.307 66 V C -2.071 173.881 176.094 -0.236 0.000 1.310 66 V CA -1.799 60.305 62.300 -0.327 0.000 1.067 66 V CB 1.778 33.453 31.823 -0.247 0.000 1.081 66 V HN -0.470 7.596 8.190 -0.067 0.083 0.453 67 I N -4.790 115.605 120.570 -0.291 0.000 2.918 67 I HA 0.393 4.477 4.170 -0.143 0.000 0.316 67 I C 0.508 176.651 176.117 0.045 0.000 1.001 67 I CA -1.668 59.545 61.300 -0.146 0.000 1.142 67 I CB 1.875 39.731 38.000 -0.239 0.000 1.356 67 I HN -0.272 7.633 8.210 -0.508 0.000 0.524 68 K N 2.641 123.064 120.400 0.039 0.000 2.015 68 K HA -0.394 3.970 4.320 0.074 0.000 0.216 68 K C 2.267 178.946 176.600 0.132 0.000 1.052 68 K CA 4.167 60.501 56.287 0.077 0.000 0.937 68 K CB -0.255 32.278 32.500 0.056 0.000 0.719 68 K HN 0.718 8.967 8.250 -0.002 0.000 0.446 69 G N -4.044 104.848 108.800 0.154 0.000 2.485 69 G HA2 -0.276 3.772 3.960 0.147 0.000 0.221 69 G HA3 -0.276 3.803 3.960 0.199 0.000 0.221 69 G C 1.095 176.111 174.900 0.193 0.000 1.115 69 G CA 1.427 46.634 45.100 0.180 0.000 0.751 69 G HN 0.382 8.747 8.290 0.125 0.000 0.567 70 W N 1.516 122.785 121.300 -0.053 0.000 2.413 70 W HA -0.282 4.361 4.660 -0.028 0.000 0.315 70 W C 0.880 177.430 176.519 0.051 0.000 1.186 70 W CA 2.580 59.900 57.345 -0.042 0.000 1.326 70 W CB 0.409 29.775 29.460 -0.157 0.000 1.153 70 W HN -0.310 7.952 8.180 0.412 0.164 0.489 71 D N -1.048 119.521 120.400 0.281 0.000 2.116 71 D HA -0.385 4.404 4.640 0.249 0.000 0.193 71 D C 2.499 178.866 176.300 0.112 0.000 0.998 71 D CA 4.046 58.164 54.000 0.197 0.000 0.836 71 D CB -0.197 40.691 40.800 0.147 0.000 0.951 71 D HN -0.319 8.223 8.370 0.287 0.000 0.449 72 E N -0.786 119.470 120.200 0.094 0.000 2.072 72 E HA -0.151 4.468 4.350 0.044 -0.243 0.191 72 E C 2.663 179.267 176.600 0.008 0.000 0.985 72 E CA 2.397 58.831 56.400 0.057 0.000 0.801 72 E CB -0.047 29.704 29.700 0.086 0.000 0.750 72 E HN -0.239 8.191 8.360 0.117 0.000 0.452 73 G N -1.121 107.678 108.800 -0.002 0.000 2.433 73 G HA2 -0.237 3.662 3.960 -0.101 0.000 0.216 73 G HA3 -0.237 3.712 3.960 -0.130 -0.067 0.216 73 G C 1.459 176.297 174.900 -0.103 0.000 1.186 73 G CA 2.151 47.199 45.100 -0.086 0.000 0.779 73 G HN -0.252 7.877 8.290 0.035 0.182 0.543 74 V N -0.945 118.935 119.914 -0.055 0.000 2.515 74 V HA -0.435 3.654 4.120 -0.051 0.000 0.250 74 V C 1.463 177.538 176.094 -0.031 0.000 1.058 74 V CA 3.518 65.807 62.300 -0.020 0.000 1.064 74 V CB -0.359 31.525 31.823 0.101 0.000 0.675 74 V HN 0.214 8.387 8.190 -0.029 0.000 0.461 75 Q N -2.430 117.361 119.800 -0.015 0.000 2.248 75 Q HA -0.358 3.970 4.340 -0.021 0.000 0.208 75 Q C 1.257 177.225 176.000 -0.055 0.000 0.984 75 Q CA 2.591 58.379 55.803 -0.024 0.000 0.875 75 Q CB -0.035 28.700 28.738 -0.006 0.000 0.910 75 Q HN -0.166 8.092 8.270 0.009 0.018 0.433 76 G N -4.641 104.106 108.800 -0.089 0.000 2.724 76 G HA2 0.129 4.035 3.960 -0.091 0.000 0.205 76 G HA3 0.129 3.988 3.960 -0.169 0.000 0.205 76 G C -0.478 174.356 174.900 -0.111 0.000 1.112 76 G CA -0.666 44.363 45.100 -0.117 0.000 0.793 76 G HN -0.755 7.335 8.290 -0.095 0.143 0.526 77 M N 2.283 121.817 119.600 -0.111 0.000 2.246 77 M HA -0.233 4.190 4.480 -0.094 0.000 0.327 77 M C -1.970 174.292 176.300 -0.064 0.000 1.090 77 M CA 1.441 56.688 55.300 -0.087 0.000 1.087 77 M CB 0.781 33.335 32.600 -0.077 0.000 1.587 77 M HN -0.570 7.583 8.290 -0.116 0.067 0.444 78 K N 2.751 123.120 120.400 -0.051 0.000 2.281 78 K HA 0.298 4.736 4.320 -0.047 -0.146 0.242 78 K C -0.549 176.031 176.600 -0.033 0.000 0.971 78 K CA -2.124 54.138 56.287 -0.042 0.000 0.834 78 K CB 3.159 35.638 32.500 -0.036 0.000 1.181 78 K HN 0.008 8.229 8.250 -0.049 0.000 0.435 79 V N 1.152 121.046 119.914 -0.033 0.000 2.539 79 V HA -0.504 3.599 4.120 -0.030 0.000 0.300 79 V C 0.439 176.524 176.094 -0.016 0.000 1.019 79 V CA 2.950 65.233 62.300 -0.028 0.000 1.160 79 V CB -0.627 31.177 31.823 -0.031 0.000 0.901 79 V HN 0.049 8.164 8.190 -0.037 0.052 0.481 80 G N 6.012 114.808 108.800 -0.007 0.000 2.179 80 G HA2 -0.346 3.693 3.960 0.012 0.000 0.260 80 G HA3 -0.346 3.616 3.960 0.002 0.000 0.260 80 G C -0.371 174.534 174.900 0.008 0.000 0.977 80 G CA -0.017 45.085 45.100 0.004 0.000 0.641 80 G HN 0.376 8.532 8.290 -0.008 0.130 0.533 81 G N -0.426 108.375 108.800 0.001 0.000 2.400 81 G HA2 0.439 4.547 3.960 0.006 0.000 0.301 81 G HA3 0.439 4.429 3.960 -0.010 -0.036 0.301 81 G C -2.246 172.661 174.900 0.011 0.000 1.154 81 G CA -1.230 43.871 45.100 0.001 0.000 0.852 81 G HN 0.010 8.126 8.290 -0.006 0.170 0.511 82 V N 2.379 122.305 119.914 0.020 0.000 2.483 82 V HA 0.863 5.217 4.120 0.033 -0.214 0.297 82 V C -1.347 174.770 176.094 0.038 0.000 1.027 82 V CA -1.647 60.675 62.300 0.036 0.000 0.855 82 V CB 2.220 34.076 31.823 0.054 0.000 0.995 82 V HN 0.675 8.761 8.190 0.019 0.115 0.424 83 R N 4.862 125.383 120.500 0.036 0.000 2.673 83 R HA 0.655 5.126 4.340 0.070 -0.089 0.281 83 R C -1.962 174.386 176.300 0.079 0.000 0.991 83 R CA -2.034 54.098 56.100 0.053 0.000 0.896 83 R CB 4.896 35.208 30.300 0.021 0.000 1.201 83 R HN 0.627 8.912 8.270 0.025 0.000 0.457 84 R N 3.683 124.256 120.500 0.121 0.000 2.248 84 R HA 0.111 4.640 4.340 0.160 -0.093 0.337 84 R C -1.044 175.353 176.300 0.161 0.000 1.106 84 R CA -0.148 56.044 56.100 0.154 0.000 0.959 84 R CB 0.362 30.762 30.300 0.166 0.000 1.075 84 R HN 0.315 8.561 8.270 0.122 0.097 0.480 85 L N 9.007 130.313 121.223 0.139 0.000 2.278 85 L HA 0.326 4.913 4.340 0.196 -0.129 0.287 85 L C -1.729 175.275 176.870 0.223 0.000 1.072 85 L CA -0.746 54.186 54.840 0.152 0.000 0.819 85 L CB 1.968 44.037 42.059 0.017 0.000 1.176 85 L HN 0.492 8.784 8.230 0.104 0.000 0.435 86 T N 9.990 124.663 114.554 0.199 0.000 2.733 86 T HA 0.362 5.015 4.350 0.267 -0.142 0.294 86 T C -0.695 174.133 174.700 0.213 0.000 0.956 86 T CA 0.231 62.457 62.100 0.209 0.000 0.987 86 T CB 0.436 69.385 68.868 0.134 0.000 0.920 86 T HN 0.633 8.851 8.240 0.168 0.124 0.470 87 I N 6.058 126.806 120.570 0.296 0.000 2.404 87 I HA 0.478 4.758 4.170 0.183 0.000 0.293 87 I C -2.247 174.001 176.117 0.218 0.000 0.992 87 I CA -3.601 57.848 61.300 0.247 0.000 1.149 87 I CB 1.939 40.104 38.000 0.275 0.000 1.315 87 I HN 0.597 9.046 8.210 0.399 0.000 0.446 88 P HA 0.380 4.873 4.420 0.123 0.000 0.274 88 P C -1.347 176.031 177.300 0.129 0.000 1.260 88 P CA -1.717 61.456 63.100 0.122 0.000 0.793 88 P CB -0.067 31.683 31.700 0.084 0.000 1.048 89 P HA -0.062 4.449 4.420 0.151 0.000 0.234 89 P C 0.738 178.090 177.300 0.086 0.000 1.167 89 P CA 1.962 65.129 63.100 0.111 0.000 0.763 89 P CB 0.495 32.243 31.700 0.080 0.000 0.835 90 Q N -1.668 118.174 119.800 0.069 0.000 2.324 90 Q HA -0.034 4.333 4.340 0.045 0.000 0.207 90 Q C 1.295 177.318 176.000 0.039 0.000 0.928 90 Q CA 2.040 57.872 55.803 0.048 0.000 0.890 90 Q CB 0.201 28.963 28.738 0.039 0.000 1.001 90 Q HN 0.137 8.367 8.270 0.073 0.084 0.517 91 L N -2.930 118.321 121.223 0.047 0.000 2.653 91 L HA 0.056 4.404 4.340 0.014 0.000 0.232 91 L C -0.375 176.497 176.870 0.004 0.000 1.169 91 L CA -0.111 54.747 54.840 0.030 0.000 0.951 91 L CB -0.719 41.370 42.059 0.051 0.000 1.181 91 L HN -0.242 8.025 8.230 0.063 0.000 0.460 92 G N -1.583 107.222 108.800 0.008 0.000 3.267 92 G HA2 0.057 3.919 3.960 -0.164 0.000 0.200 92 G HA3 0.057 4.028 3.960 0.018 0.000 0.200 92 G C -0.116 174.710 174.900 -0.123 0.000 1.603 92 G CA -0.564 44.494 45.100 -0.071 0.000 0.753 92 G HN -0.838 7.376 8.290 0.043 0.102 0.755 93 Y N 0.636 120.921 120.300 -0.025 0.000 2.128 93 Y HA -0.223 4.279 4.550 -0.080 0.000 0.284 93 Y C 1.072 176.944 175.900 -0.047 0.000 1.154 93 Y CA 1.922 59.990 58.100 -0.053 0.000 1.149 93 Y CB 0.312 38.739 38.460 -0.055 0.000 0.976 93 Y HN 0.089 8.447 8.280 0.130 0.000 0.505 94 G N -3.719 105.162 108.800 0.134 0.000 2.343 94 G HA2 -0.105 3.881 3.960 0.043 0.000 0.465 94 G HA3 -0.105 3.885 3.960 0.049 0.000 0.465 94 G C -1.316 173.616 174.900 0.054 0.000 1.282 94 G CA -0.823 44.315 45.100 0.065 0.000 0.996 94 G HN -0.869 7.521 8.290 0.167 0.000 0.521 95 A N 0.091 122.928 122.820 0.030 0.000 2.019 95 A HA -0.194 4.138 4.320 0.021 0.000 0.219 95 A C 0.982 178.571 177.584 0.008 0.000 1.164 95 A CA 2.023 54.071 52.037 0.018 0.000 0.644 95 A CB -0.366 18.640 19.000 0.011 0.000 0.805 95 A HN 0.362 8.526 8.150 0.024 0.000 0.449 96 R N -0.710 119.794 120.500 0.008 0.000 2.052 96 R HA -0.097 4.234 4.340 -0.015 0.000 0.226 96 R C 0.481 176.762 176.300 -0.032 0.000 1.145 96 R CA 0.231 56.325 56.100 -0.010 0.000 0.952 96 R CB 0.383 30.678 30.300 -0.008 0.000 0.847 96 R HN 0.052 8.299 8.270 0.017 0.033 0.431 97 G N -2.361 106.426 108.800 -0.021 0.000 2.860 97 G HA2 -0.256 3.664 3.960 -0.066 0.000 0.553 97 G HA3 -0.256 3.632 3.960 -0.120 0.000 0.553 97 G C -1.819 172.939 174.900 -0.238 0.000 1.439 97 G CA -0.963 44.068 45.100 -0.115 0.000 0.879 97 G HN -0.436 7.871 8.290 0.028 0.000 0.545 98 A N -0.169 122.361 122.820 -0.484 0.000 2.351 98 A HA 0.116 4.250 4.320 -0.309 0.000 0.257 98 A C 0.371 177.808 177.584 -0.244 0.000 1.087 98 A CA -0.340 51.447 52.037 -0.417 0.000 0.798 98 A CB 0.889 19.514 19.000 -0.625 0.000 1.033 98 A HN 0.200 7.932 8.150 -0.697 0.000 0.488 99 G N -0.418 108.281 108.800 -0.168 0.000 2.701 99 G HA2 -0.209 3.693 3.960 -0.096 0.000 0.215 99 G HA3 -0.209 3.697 3.960 -0.089 0.000 0.215 99 G C 0.596 175.430 174.900 -0.111 0.000 1.297 99 G CA 1.727 46.760 45.100 -0.112 0.000 0.807 99 G HN 0.140 8.334 8.290 -0.160 0.000 0.608 100 G N -1.447 107.290 108.800 -0.105 0.000 2.781 100 G HA2 0.185 4.096 3.960 -0.081 0.000 0.208 100 G HA3 0.185 4.108 3.960 -0.061 0.000 0.208 100 G C 1.210 176.047 174.900 -0.105 0.000 1.099 100 G CA -0.254 44.794 45.100 -0.086 0.000 0.776 100 G HN -0.181 8.048 8.290 -0.102 0.000 0.532 101 V N 0.904 120.733 119.914 -0.140 0.000 2.233 101 V HA -0.179 3.895 4.120 -0.078 0.000 0.247 101 V C 0.125 176.070 176.094 -0.249 0.000 1.050 101 V CA 1.502 63.705 62.300 -0.162 0.000 1.010 101 V CB 0.058 31.762 31.823 -0.198 0.000 0.637 101 V HN -0.411 7.693 8.190 -0.143 0.000 0.444 102 I N -2.950 117.393 120.570 -0.378 0.000 2.545 102 I HA 0.162 4.170 4.170 -0.269 0.000 0.292 102 I C -2.411 173.551 176.117 -0.259 0.000 1.040 102 I CA -3.214 57.857 61.300 -0.381 0.000 1.068 102 I CB 2.162 39.781 38.000 -0.635 0.000 1.251 102 I HN -0.607 7.355 8.210 -0.412 0.000 0.424 103 P HA 0.292 4.657 4.420 -0.092 0.000 0.273 103 P C -1.646 175.607 177.300 -0.077 0.000 1.250 103 P CA -1.724 61.321 63.100 -0.091 0.000 0.793 103 P CB -0.335 31.337 31.700 -0.046 0.000 1.011 104 P HA -0.126 4.274 4.420 -0.034 0.000 0.215 104 P C -0.758 176.542 177.300 0.000 0.000 1.157 104 P CA 1.636 64.719 63.100 -0.028 0.000 0.859 104 P CB 0.664 32.350 31.700 -0.024 0.000 0.786 105 N N -0.228 118.474 118.700 0.003 0.000 2.511 105 N HA 0.054 4.810 4.740 0.028 0.000 0.249 105 N C -1.854 173.670 175.510 0.024 0.000 0.971 105 N CA -0.399 52.661 53.050 0.018 0.000 0.938 105 N CB 0.384 38.879 38.487 0.013 0.000 1.131 105 N HN -0.261 8.116 8.380 -0.006 0.000 0.505 106 A N 4.295 127.140 122.820 0.042 0.000 2.569 106 A HA 0.092 4.439 4.320 0.045 0.000 0.292 106 A C -2.325 175.309 177.584 0.084 0.000 1.032 106 A CA -0.187 51.881 52.037 0.052 0.000 0.669 106 A CB 2.295 21.319 19.000 0.040 0.000 1.290 106 A HN -0.130 8.052 8.150 0.052 0.000 0.422 107 T N 2.327 116.934 114.554 0.089 0.000 2.780 107 T HA -0.126 4.301 4.350 0.128 0.000 0.294 107 T C -0.886 173.910 174.700 0.159 0.000 0.949 107 T CA 0.455 62.627 62.100 0.119 0.000 1.074 107 T CB 0.565 69.491 68.868 0.097 0.000 0.910 107 T HN -0.019 8.265 8.240 0.073 0.000 0.501 108 L N 7.302 128.661 121.223 0.226 0.000 2.275 108 L HA 0.133 4.617 4.340 0.241 0.000 0.288 108 L C -1.740 175.292 176.870 0.269 0.000 1.046 108 L CA -1.267 53.745 54.840 0.287 0.000 0.805 108 L CB 0.773 43.126 42.059 0.489 0.000 1.193 108 L HN 0.611 8.981 8.230 0.234 0.000 0.426 109 V N 4.774 124.775 119.914 0.145 0.000 2.333 109 V HA 0.092 4.350 4.120 0.231 0.000 0.274 109 V C -1.835 174.253 176.094 -0.010 0.000 1.028 109 V CA 0.147 62.544 62.300 0.161 0.000 0.851 109 V CB -0.114 31.834 31.823 0.207 0.000 1.000 109 V HN 0.342 8.614 8.190 0.138 0.000 0.456 110 F N 8.171 128.247 119.950 0.211 0.000 2.482 110 F HA 0.659 5.413 4.527 0.012 -0.219 0.331 110 F C -1.384 174.434 175.800 0.031 0.000 1.115 110 F CA -1.806 56.260 58.000 0.110 0.000 0.955 110 F CB 3.775 42.912 39.000 0.228 0.000 1.136 110 F HN 0.674 9.223 8.300 0.416 0.000 0.452 111 E N 2.682 122.934 120.200 0.087 0.000 2.175 111 E HA 0.325 4.752 4.350 0.128 0.000 0.278 111 E C -1.402 175.206 176.600 0.014 0.000 0.969 111 E CA -1.507 54.931 56.400 0.063 0.000 0.796 111 E CB 2.849 32.574 29.700 0.042 0.000 1.104 111 E HN 0.702 8.899 8.360 -0.084 0.113 0.395 112 V N 5.513 125.421 119.914 -0.010 0.000 2.448 112 V HA 0.509 4.780 4.120 -0.010 -0.157 0.295 112 V C -2.109 173.998 176.094 0.021 0.000 1.025 112 V CA -1.455 60.818 62.300 -0.045 0.000 0.859 112 V CB 2.010 33.720 31.823 -0.189 0.000 0.988 112 V HN 0.516 8.716 8.190 0.017 0.000 0.431 113 E N 7.775 128.019 120.200 0.072 0.000 2.279 113 E HA 0.610 5.179 4.350 0.053 -0.187 0.252 113 E C -1.903 174.742 176.600 0.075 0.000 0.894 113 E CA -2.380 54.068 56.400 0.081 0.000 0.785 113 E CB 2.532 32.304 29.700 0.119 0.000 1.237 113 E HN 0.457 8.884 8.360 0.111 0.000 0.418 114 L N 7.042 128.287 121.223 0.036 0.000 2.410 114 L HA -0.154 4.199 4.340 0.022 0.000 0.273 114 L C -1.781 175.091 176.870 0.004 0.000 1.144 114 L CA 0.831 55.679 54.840 0.013 0.000 0.863 114 L CB 0.651 42.703 42.059 -0.011 0.000 1.140 114 L HN 0.276 8.520 8.230 0.023 0.000 0.463 115 L N 4.641 125.852 121.223 -0.020 0.000 2.500 115 L HA 0.165 4.502 4.340 -0.004 0.000 0.219 115 L C -0.187 176.661 176.870 -0.036 0.000 1.057 115 L CA 1.268 56.092 54.840 -0.027 0.000 0.854 115 L CB 1.430 43.449 42.059 -0.066 0.000 1.078 115 L HN 0.442 8.655 8.230 -0.029 0.000 0.480 116 D N -4.513 115.856 120.400 -0.052 0.000 2.728 116 D HA 0.121 4.733 4.640 -0.048 0.000 0.249 116 D C -2.345 173.906 176.300 -0.081 0.000 1.225 116 D CA 0.073 54.038 54.000 -0.058 0.000 0.748 116 D CB 4.030 44.797 40.800 -0.054 0.000 1.326 116 D HN -0.506 7.829 8.370 -0.057 0.000 0.426 117 V N 0.000 119.865 119.914 -0.081 0.000 2.409 117 V HA 0.000 4.037 4.120 -0.138 0.000 0.244 117 V CA 0.000 62.237 62.300 -0.105 0.000 1.235 117 V CB 0.000 31.765 31.823 -0.097 0.000 1.184 117 V HN 0.000 8.150 8.190 -0.066 0.000 0.556