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 1tuz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAKERGLISP SDFAQLQKYM EYSTKKVSDV LKLFEDGEMA KYVQGDAIGY DATA SEQUENCE EGFQQFLKIY LEVDNVPRHL SLALFQSFET GHCLNETNVT KDVVCLNDVS DATA SEQUENCE CYFSLLEGGR PEDKLEWS 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 M HA 0.000 4.484 4.480 0.007 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N 1.887 124.708 122.820 0.000 0.000 3.056 2 A HA 0.408 4.727 4.320 -0.003 0.000 0.328 2 A C -0.897 176.686 177.584 -0.002 0.000 1.233 2 A CA -0.294 51.741 52.037 -0.003 0.000 0.965 2 A CB -0.211 18.786 19.000 -0.005 0.000 1.123 2 A HN 0.356 8.506 8.150 -0.001 0.000 0.502 3 K N 1.980 122.381 120.400 0.002 0.000 3.283 3 K HA 0.089 4.406 4.320 -0.005 0.000 0.249 3 K C -0.799 175.806 176.600 0.008 0.000 1.008 3 K CA -0.749 55.540 56.287 0.003 0.000 1.687 3 K CB 0.655 33.161 32.500 0.011 0.000 2.788 3 K HN -0.002 8.251 8.250 0.006 0.000 0.849 4 E N -1.448 118.765 120.200 0.021 0.000 8.078 4 E HA -0.087 4.294 4.350 0.052 0.000 0.466 4 E C -1.647 174.967 176.600 0.023 0.000 0.790 4 E CA 0.346 56.764 56.400 0.029 0.000 1.391 4 E CB 0.275 29.984 29.700 0.014 0.000 0.986 4 E HN 0.000 8.378 8.360 0.030 0.000 0.262 5 R N 0.438 120.960 120.500 0.036 0.000 2.486 5 R HA 0.083 4.435 4.340 0.020 0.000 0.200 5 R C -1.540 174.786 176.300 0.043 0.000 0.729 5 R CA -0.255 55.863 56.100 0.031 0.000 0.920 5 R CB 0.324 30.638 30.300 0.023 0.000 1.234 5 R HN 0.330 8.631 8.270 0.053 0.000 0.628 6 G N 3.616 112.445 108.800 0.048 0.000 3.313 6 G HA2 -0.269 3.719 3.960 0.047 0.000 0.563 6 G HA3 -0.269 3.716 3.960 0.042 0.000 0.563 6 G C -1.740 173.208 174.900 0.080 0.000 1.037 6 G CA -0.124 45.008 45.100 0.053 0.000 0.848 6 G HN 0.023 8.340 8.290 0.044 0.000 0.416 7 L N -0.451 120.835 121.223 0.106 0.000 2.223 7 L HA 0.755 5.174 4.340 0.132 0.000 0.243 7 L C -0.117 176.854 176.870 0.169 0.000 1.105 7 L CA -2.490 52.446 54.840 0.160 0.000 0.943 7 L CB 1.065 43.275 42.059 0.251 0.000 1.542 7 L HN -0.523 7.764 8.230 0.095 0.000 0.437 8 I N -3.419 117.290 120.570 0.232 0.000 3.045 8 I HA -0.269 3.994 4.170 0.156 0.000 0.306 8 I C -0.130 176.114 176.117 0.210 0.000 1.232 8 I CA 0.846 62.279 61.300 0.222 0.000 1.415 8 I CB -0.700 37.471 38.000 0.286 0.000 1.364 8 I HN 0.073 8.458 8.210 0.293 0.000 0.538 9 S N 6.590 122.373 115.700 0.138 0.000 2.614 9 S HA -0.055 4.464 4.470 0.082 0.000 0.251 9 S C 0.007 174.690 174.600 0.138 0.000 1.388 9 S CA 0.245 58.508 58.200 0.105 0.000 0.973 9 S CB 0.751 63.994 63.200 0.071 0.000 0.926 9 S HN 0.156 8.532 8.310 0.110 0.000 0.580 10 P HA 0.123 4.605 4.420 0.103 0.000 0.245 10 P C 0.028 177.398 177.300 0.116 0.000 1.212 10 P CA 1.300 64.448 63.100 0.079 0.000 0.774 10 P CB -0.011 31.694 31.700 0.008 0.000 0.999 11 S N -0.362 115.404 115.700 0.110 0.000 2.362 11 S HA -0.187 4.331 4.470 0.081 0.000 0.221 11 S C 1.913 176.589 174.600 0.128 0.000 1.032 11 S CA 3.711 61.971 58.200 0.099 0.000 0.973 11 S CB -0.304 62.945 63.200 0.082 0.000 0.849 11 S HN 0.050 8.344 8.310 0.103 0.078 0.465 12 D N 2.568 123.062 120.400 0.156 0.000 2.123 12 D HA -0.108 4.622 4.640 0.151 0.000 0.200 12 D C 1.975 178.384 176.300 0.181 0.000 0.976 12 D CA 3.143 57.243 54.000 0.166 0.000 0.831 12 D CB -0.096 40.806 40.800 0.170 0.000 0.974 12 D HN -0.687 7.777 8.370 0.156 0.000 0.469 13 F N -0.060 119.938 119.950 0.079 0.000 2.234 13 F HA -0.281 4.286 4.527 0.067 0.000 0.299 13 F C 1.137 176.961 175.800 0.039 0.000 1.087 13 F CA 3.280 61.315 58.000 0.059 0.000 1.340 13 F CB 0.084 39.109 39.000 0.042 0.000 1.031 13 F HN -0.496 8.023 8.300 0.365 0.000 0.500 14 A N -0.894 122.091 122.820 0.276 0.000 1.855 14 A HA -0.381 4.049 4.320 0.185 0.000 0.215 14 A C 1.885 179.502 177.584 0.056 0.000 1.191 14 A CA 3.391 55.519 52.037 0.151 0.000 0.613 14 A CB -1.036 18.016 19.000 0.086 0.000 0.829 14 A HN -0.301 7.794 8.150 0.245 0.202 0.442 15 Q N -0.566 119.256 119.800 0.036 0.000 2.014 15 Q HA -0.314 3.862 4.340 -0.274 0.000 0.207 15 Q C 2.619 178.655 176.000 0.061 0.000 0.993 15 Q CA 3.147 58.906 55.803 -0.072 0.000 0.850 15 Q CB -0.266 28.517 28.738 0.074 0.000 0.916 15 Q HN -0.547 7.772 8.270 0.081 0.000 0.417 16 L N -1.412 119.925 121.223 0.191 0.000 2.046 16 L HA -0.355 4.187 4.340 0.337 0.000 0.208 16 L C 1.902 178.816 176.870 0.073 0.000 1.077 16 L CA 3.297 58.231 54.840 0.156 0.000 0.747 16 L CB -0.243 41.792 42.059 -0.040 0.000 0.896 16 L HN -0.100 8.212 8.230 0.137 0.000 0.432 17 Q N 0.204 120.035 119.800 0.051 0.000 1.967 17 Q HA -0.502 3.874 4.340 0.059 0.000 0.202 17 Q C 2.072 178.116 176.000 0.073 0.000 0.985 17 Q CA 3.922 59.779 55.803 0.090 0.000 0.839 17 Q CB -0.179 28.691 28.738 0.219 0.000 0.906 17 Q HN 0.592 8.708 8.270 0.070 0.196 0.423 18 K N -1.188 119.228 120.400 0.027 0.000 2.211 18 K HA -0.334 4.005 4.320 0.032 0.000 0.204 18 K C 2.553 179.165 176.600 0.021 0.000 1.047 18 K CA 3.140 59.421 56.287 -0.010 0.000 0.935 18 K CB -0.190 32.256 32.500 -0.090 0.000 0.728 18 K HN 0.524 8.655 8.250 0.014 0.127 0.452 19 Y N -1.738 118.557 120.300 -0.008 0.000 2.133 19 Y HA -0.338 4.193 4.550 -0.033 0.000 0.287 19 Y C 2.317 178.184 175.900 -0.056 0.000 1.134 19 Y CA 2.839 60.902 58.100 -0.061 0.000 1.133 19 Y CB 0.007 38.370 38.460 -0.161 0.000 0.987 19 Y HN -0.157 7.934 8.280 0.049 0.218 0.502 20 M N -3.393 116.274 119.600 0.110 0.000 2.394 20 M HA -0.310 4.194 4.480 0.041 0.000 0.264 20 M C 1.441 177.802 176.300 0.102 0.000 1.073 20 M CA 3.329 58.672 55.300 0.072 0.000 1.111 20 M CB -0.126 32.520 32.600 0.076 0.000 1.401 20 M HN 0.266 8.507 8.290 0.105 0.112 0.448 21 E N -1.288 118.973 120.200 0.102 0.000 2.070 21 E HA -0.368 4.014 4.350 0.054 0.000 0.197 21 E C 1.892 178.533 176.600 0.068 0.000 1.004 21 E CA 2.768 59.211 56.400 0.071 0.000 0.805 21 E CB 0.028 29.761 29.700 0.054 0.000 0.744 21 E HN 0.274 8.473 8.360 0.103 0.222 0.451 22 Y N -2.896 117.421 120.300 0.028 0.000 2.395 22 Y HA -0.045 4.517 4.550 0.021 0.000 0.293 22 Y C 0.330 176.246 175.900 0.027 0.000 1.123 22 Y CA 1.233 59.348 58.100 0.025 0.000 1.227 22 Y CB 0.947 39.423 38.460 0.027 0.000 1.012 22 Y HN -0.726 7.723 8.280 0.282 0.000 0.552 23 S N -2.809 113.020 115.700 0.215 0.000 2.617 23 S HA 0.045 4.605 4.470 0.150 0.000 0.269 23 S C -0.529 174.135 174.600 0.106 0.000 1.292 23 S CA 0.129 58.412 58.200 0.138 0.000 1.010 23 S CB 1.002 64.252 63.200 0.083 0.000 0.944 23 S HN -0.784 7.519 8.310 0.195 0.123 0.536 24 T N -2.206 112.403 114.554 0.091 0.000 3.209 24 T HA 0.218 4.612 4.350 0.073 0.000 0.295 24 T C 0.197 174.942 174.700 0.075 0.000 0.977 24 T CA -1.496 60.648 62.100 0.074 0.000 0.922 24 T CB 0.568 69.471 68.868 0.059 0.000 1.152 24 T HN 0.159 8.452 8.240 0.088 0.000 0.527 25 K N 1.484 121.938 120.400 0.090 0.000 2.233 25 K HA -0.063 4.297 4.320 0.066 0.000 0.239 25 K C -0.293 176.370 176.600 0.106 0.000 1.064 25 K CA 0.193 56.534 56.287 0.091 0.000 0.884 25 K CB 0.513 33.073 32.500 0.101 0.000 1.166 25 K HN -0.663 7.646 8.250 0.098 0.000 0.512 26 K N -1.385 119.069 120.400 0.090 0.000 2.464 26 K HA 0.260 4.642 4.320 0.103 0.000 0.253 26 K C -0.440 176.200 176.600 0.066 0.000 0.933 26 K CA -0.939 55.398 56.287 0.082 0.000 0.801 26 K CB 3.048 35.581 32.500 0.056 0.000 1.271 26 K HN -0.185 8.108 8.250 0.072 0.000 0.430 27 V N 3.602 123.558 119.914 0.070 0.000 2.490 27 V HA -0.427 3.692 4.120 -0.001 0.000 0.250 27 V C 0.343 176.459 176.094 0.037 0.000 1.061 27 V CA 3.615 65.946 62.300 0.052 0.000 1.064 27 V CB 0.338 32.231 31.823 0.117 0.000 0.670 27 V HN 0.573 8.815 8.190 0.087 0.000 0.461 28 S N -2.377 113.345 115.700 0.038 0.000 2.447 28 S HA -0.333 4.153 4.470 0.027 0.000 0.233 28 S C 1.552 176.160 174.600 0.014 0.000 1.006 28 S CA 3.084 61.299 58.200 0.026 0.000 0.957 28 S CB -1.152 62.063 63.200 0.026 0.000 0.773 28 S HN 0.029 8.357 8.310 0.046 0.009 0.507 29 D N 2.127 122.532 120.400 0.009 0.000 2.103 29 D HA -0.057 4.584 4.640 0.001 0.000 0.199 29 D C 2.009 178.293 176.300 -0.026 0.000 0.978 29 D CA 2.934 56.932 54.000 -0.003 0.000 0.829 29 D CB 0.181 40.984 40.800 0.005 0.000 0.981 29 D HN -0.490 7.718 8.370 0.018 0.173 0.464 30 V N 0.272 120.147 119.914 -0.065 0.000 2.667 30 V HA -0.354 3.706 4.120 -0.100 0.000 0.252 30 V C 1.982 178.054 176.094 -0.037 0.000 1.065 30 V CA 3.364 65.582 62.300 -0.137 0.000 1.083 30 V CB -0.304 31.293 31.823 -0.377 0.000 0.692 30 V HN -0.593 7.560 8.190 -0.061 0.000 0.468 31 L N 0.036 121.251 121.223 -0.015 0.000 1.989 31 L HA -0.467 3.939 4.340 0.109 0.000 0.211 31 L C 1.638 178.566 176.870 0.096 0.000 1.071 31 L CA 4.170 59.051 54.840 0.068 0.000 0.749 31 L CB -0.296 41.791 42.059 0.047 0.000 0.890 31 L HN 0.291 8.304 8.230 -0.025 0.202 0.431 32 K N -1.349 119.077 120.400 0.044 0.000 2.152 32 K HA -0.354 3.988 4.320 0.037 0.000 0.206 32 K C 2.159 178.771 176.600 0.021 0.000 1.048 32 K CA 3.027 59.331 56.287 0.030 0.000 0.933 32 K CB -0.742 31.762 32.500 0.008 0.000 0.721 32 K HN -0.718 7.546 8.250 0.024 0.000 0.447 33 L N -0.471 120.754 121.223 0.004 0.000 2.042 33 L HA -0.392 3.894 4.340 -0.091 0.000 0.210 33 L C 2.352 179.153 176.870 -0.115 0.000 1.076 33 L CA 2.785 57.577 54.840 -0.080 0.000 0.749 33 L CB -0.063 41.914 42.059 -0.136 0.000 0.893 33 L HN -0.714 7.408 8.230 0.008 0.112 0.432 34 F N -4.779 115.123 119.950 -0.080 0.000 2.710 34 F HA -0.261 4.317 4.527 -0.031 -0.069 0.298 34 F C 1.744 177.535 175.800 -0.014 0.000 1.137 34 F CA 3.265 61.245 58.000 -0.034 0.000 1.444 34 F CB -0.143 38.855 39.000 -0.004 0.000 1.111 34 F HN -0.342 8.060 8.300 0.324 0.092 0.580 35 E N -1.224 119.054 120.200 0.131 0.000 2.045 35 E HA -0.183 4.223 4.350 0.093 0.000 0.190 35 E C 0.779 177.395 176.600 0.026 0.000 0.968 35 E CA 2.664 59.109 56.400 0.074 0.000 0.813 35 E CB 0.210 29.942 29.700 0.055 0.000 0.780 35 E HN -0.803 7.420 8.360 0.113 0.205 0.455 36 D N -3.670 116.730 120.400 0.000 0.000 2.482 36 D HA 0.242 4.871 4.640 -0.018 0.000 0.251 36 D C 0.875 177.143 176.300 -0.053 0.000 1.073 36 D CA 0.671 54.658 54.000 -0.022 0.000 0.892 36 D CB 2.620 43.409 40.800 -0.019 0.000 1.202 36 D HN 0.283 8.541 8.370 0.001 0.113 0.496 37 G N -0.257 108.501 108.800 -0.069 0.000 2.597 37 G HA2 -0.161 3.742 3.960 -0.094 0.000 0.283 37 G HA3 -0.161 3.713 3.960 -0.136 0.004 0.283 37 G C 0.911 175.720 174.900 -0.153 0.000 1.319 37 G CA -0.196 44.837 45.100 -0.113 0.000 1.054 37 G HN -0.367 7.738 8.290 -0.051 0.155 0.583 38 E N -0.801 119.288 120.200 -0.186 0.000 2.208 38 E HA -0.264 3.980 4.350 -0.176 0.000 0.193 38 E C 2.252 178.674 176.600 -0.297 0.000 0.988 38 E CA 2.865 59.140 56.400 -0.208 0.000 0.828 38 E CB -0.049 29.543 29.700 -0.181 0.000 0.763 38 E HN 0.458 8.712 8.360 -0.177 0.000 0.478 39 M N -1.921 117.422 119.600 -0.429 0.000 2.539 39 M HA -0.208 3.944 4.480 -0.548 0.000 0.261 39 M C 0.970 177.021 176.300 -0.414 0.000 1.069 39 M CA 0.858 55.722 55.300 -0.726 0.000 1.081 39 M CB -1.077 30.473 32.600 -1.750 0.000 1.412 39 M HN -0.256 7.764 8.290 -0.421 0.017 0.482 40 A N -1.969 120.721 122.820 -0.217 0.000 2.235 40 A HA -0.010 4.501 4.320 0.081 -0.143 0.208 40 A C 0.928 178.474 177.584 -0.065 0.000 1.172 40 A CA 1.192 53.203 52.037 -0.042 0.000 0.786 40 A CB -0.815 18.168 19.000 -0.029 0.000 0.804 40 A HN -0.457 7.372 8.150 -0.228 0.185 0.479 41 K N -1.930 118.352 120.400 -0.197 0.000 2.366 41 K HA -0.142 4.062 4.320 -0.193 0.000 0.198 41 K C 0.183 176.608 176.600 -0.291 0.000 1.044 41 K CA 1.980 58.082 56.287 -0.307 0.000 0.973 41 K CB 0.108 32.315 32.500 -0.489 0.000 0.767 41 K HN 0.008 7.911 8.250 -0.266 0.188 0.475 42 Y N -2.259 118.061 120.300 0.033 0.000 2.699 42 Y HA 0.170 4.760 4.550 0.067 0.000 0.282 42 Y C -2.086 173.906 175.900 0.154 0.000 1.058 42 Y CA -2.178 55.975 58.100 0.088 0.000 1.194 42 Y CB 0.373 38.894 38.460 0.101 0.000 1.193 42 Y HN -0.674 7.480 8.280 0.029 0.143 0.562 43 V N -0.181 119.882 119.914 0.248 0.000 2.604 43 V HA 0.139 4.407 4.120 0.248 0.000 0.305 43 V C -0.898 175.281 176.094 0.142 0.000 1.043 43 V CA -1.023 61.408 62.300 0.218 0.000 0.888 43 V CB 2.908 34.867 31.823 0.227 0.000 0.995 43 V HN -0.728 7.501 8.190 0.159 0.056 0.429 44 Q N 7.525 127.400 119.800 0.126 0.000 2.655 44 Q HA 0.196 4.585 4.340 0.082 0.000 0.228 44 Q C 0.337 176.377 176.000 0.068 0.000 1.186 44 Q CA -0.973 54.883 55.803 0.089 0.000 1.004 44 Q CB -0.429 28.360 28.738 0.085 0.000 1.242 44 Q HN 0.790 9.045 8.270 0.138 0.098 0.558 45 G N 6.710 115.546 108.800 0.059 0.000 2.950 45 G HA2 -0.464 3.519 3.960 0.038 0.000 0.299 45 G HA3 -0.464 3.518 3.960 0.037 0.000 0.299 45 G C -0.662 174.266 174.900 0.047 0.000 1.310 45 G CA 1.251 46.377 45.100 0.044 0.000 0.994 45 G HN 0.090 8.417 8.290 0.061 0.000 0.575 46 D N 5.805 126.228 120.400 0.038 0.000 2.501 46 D HA 0.322 4.983 4.640 0.035 0.000 0.224 46 D C -1.769 174.548 176.300 0.028 0.000 1.202 46 D CA -0.881 53.136 54.000 0.029 0.000 0.829 46 D CB 0.997 41.806 40.800 0.014 0.000 1.023 46 D HN -0.160 8.230 8.370 0.033 0.000 0.499 47 A N -2.176 120.673 122.820 0.048 0.000 2.449 47 A HA 0.831 5.358 4.320 0.043 -0.182 0.302 47 A C -2.863 174.783 177.584 0.103 0.000 1.048 47 A CA -1.567 50.505 52.037 0.058 0.000 0.708 47 A CB 3.582 22.607 19.000 0.042 0.000 1.274 47 A HN -0.462 7.546 8.150 0.059 0.177 0.410 48 I N 0.214 120.867 120.570 0.139 0.000 2.693 48 I HA 0.401 4.684 4.170 0.189 0.000 0.303 48 I C -1.434 174.826 176.117 0.238 0.000 1.025 48 I CA -2.902 58.516 61.300 0.198 0.000 1.086 48 I CB 4.225 42.337 38.000 0.187 0.000 1.268 48 I HN 0.393 8.686 8.210 0.138 0.000 0.440 49 G N 3.538 112.464 108.800 0.210 0.000 2.588 49 G HA2 0.133 4.460 3.960 0.183 0.000 0.278 49 G HA3 0.133 4.171 3.960 0.129 0.000 0.278 49 G C -0.794 174.193 174.900 0.144 0.000 1.307 49 G CA -0.438 44.766 45.100 0.173 0.000 1.016 49 G HN 0.135 8.546 8.290 0.201 0.000 0.503 50 Y N 1.406 121.600 120.300 -0.177 0.000 2.153 50 Y HA -0.391 3.706 4.550 -0.755 0.000 0.289 50 Y C 1.382 177.173 175.900 -0.182 0.000 1.127 50 Y CA 3.909 61.714 58.100 -0.492 0.000 1.131 50 Y CB 0.358 38.399 38.460 -0.700 0.000 0.995 50 Y HN 0.060 8.399 8.280 0.098 0.000 0.505 51 E N -0.048 120.083 120.200 -0.116 0.000 2.038 51 E HA -0.386 3.747 4.350 -0.362 0.000 0.195 51 E C 2.677 179.178 176.600 -0.166 0.000 1.000 51 E CA 3.034 59.320 56.400 -0.190 0.000 0.803 51 E CB -1.193 28.464 29.700 -0.072 0.000 0.750 51 E HN 0.181 8.613 8.360 0.120 0.000 0.448 52 G N -1.275 107.479 108.800 -0.078 0.000 2.475 52 G HA2 -0.306 3.583 3.960 -0.119 0.000 0.220 52 G HA3 -0.306 3.742 3.960 0.147 0.000 0.220 52 G C 1.205 176.231 174.900 0.210 0.000 1.125 52 G CA 1.635 46.760 45.100 0.042 0.000 0.755 52 G HN 0.324 8.589 8.290 -0.042 0.000 0.565 53 F N 1.811 121.732 119.950 -0.049 0.000 2.269 53 F HA -0.249 4.268 4.527 -0.017 0.000 0.301 53 F C 0.901 176.704 175.800 0.006 0.000 1.082 53 F CA 2.558 60.519 58.000 -0.066 0.000 1.360 53 F CB 0.380 39.248 39.000 -0.220 0.000 1.041 53 F HN -0.969 7.290 8.300 0.159 0.136 0.512 54 Q N -2.156 117.678 119.800 0.057 0.000 2.096 54 Q HA -0.429 3.935 4.340 0.040 0.000 0.204 54 Q C 2.518 178.596 176.000 0.129 0.000 0.982 54 Q CA 3.230 59.047 55.803 0.024 0.000 0.850 54 Q CB -0.563 28.114 28.738 -0.101 0.000 0.901 54 Q HN 0.119 8.194 8.270 -0.068 0.154 0.422 55 Q N -1.905 117.999 119.800 0.173 0.000 2.181 55 Q HA -0.323 4.091 4.340 0.122 0.000 0.205 55 Q C 1.956 178.156 176.000 0.333 0.000 0.980 55 Q CA 2.896 58.827 55.803 0.214 0.000 0.862 55 Q CB -0.331 28.535 28.738 0.213 0.000 0.905 55 Q HN -0.504 7.856 8.270 0.151 0.000 0.429 56 F N 0.996 121.122 119.950 0.293 0.000 2.069 56 F HA -0.362 4.486 4.527 0.535 0.000 0.298 56 F C 1.441 177.358 175.800 0.194 0.000 1.113 56 F CA 4.297 62.405 58.000 0.181 0.000 1.214 56 F CB -0.201 38.501 39.000 -0.497 0.000 0.978 56 F HN -0.445 8.007 8.300 0.482 0.137 0.474 57 L N -2.962 118.547 121.223 0.476 0.000 2.265 57 L HA -0.456 4.247 4.340 0.605 0.000 0.215 57 L C 2.261 179.209 176.870 0.130 0.000 1.117 57 L CA 3.012 58.070 54.840 0.363 0.000 0.782 57 L CB -0.562 41.642 42.059 0.242 0.000 0.914 57 L HN -0.454 8.012 8.230 0.394 0.000 0.441 58 K N 0.218 120.690 120.400 0.121 0.000 1.984 58 K HA -0.300 4.097 4.320 -0.013 -0.085 0.209 58 K C 2.329 178.940 176.600 0.018 0.000 1.046 58 K CA 3.380 59.688 56.287 0.036 0.000 0.934 58 K CB 0.024 32.549 32.500 0.042 0.000 0.717 58 K HN -0.706 7.488 8.250 0.175 0.161 0.438 59 I N -1.512 119.084 120.570 0.044 0.000 2.233 59 I HA -0.451 3.712 4.170 -0.012 0.000 0.243 59 I C 2.552 178.703 176.117 0.057 0.000 1.093 59 I CA 4.003 65.308 61.300 0.008 0.000 1.380 59 I CB 0.185 38.159 38.000 -0.043 0.000 1.067 59 I HN -0.061 8.195 8.210 0.076 0.000 0.413 60 Y N 2.119 122.373 120.300 -0.077 0.000 1.977 60 Y HA -0.420 4.088 4.550 -0.070 0.000 0.264 60 Y C 0.475 176.357 175.900 -0.030 0.000 1.167 60 Y CA 2.487 60.567 58.100 -0.033 0.000 1.102 60 Y CB -0.364 38.178 38.460 0.137 0.000 0.948 60 Y HN 0.620 8.888 8.280 0.177 0.119 0.489 61 L N -6.922 114.103 121.223 -0.331 0.000 2.627 61 L HA -0.063 3.970 4.340 -0.513 0.000 0.233 61 L C -1.272 175.459 176.870 -0.231 0.000 1.144 61 L CA -0.139 54.399 54.840 -0.503 0.000 0.892 61 L CB -0.730 40.813 42.059 -0.860 0.000 1.039 61 L HN -0.683 7.422 8.230 -0.208 0.000 0.442 62 E N -5.957 114.177 120.200 -0.110 0.000 2.735 62 E HA -0.491 3.960 4.350 -0.041 -0.125 0.261 62 E C -0.327 176.224 176.600 -0.081 0.000 1.137 62 E CA 1.099 57.461 56.400 -0.065 0.000 0.754 62 E CB -2.242 27.434 29.700 -0.040 0.000 1.352 62 E HN -0.259 7.894 8.360 -0.057 0.173 0.430 63 V N -6.517 113.322 119.914 -0.125 0.000 3.133 63 V HA -0.007 4.066 4.120 -0.079 0.000 0.305 63 V C 0.359 176.419 176.094 -0.057 0.000 1.084 63 V CA -0.981 61.254 62.300 -0.108 0.000 1.089 63 V CB 1.241 32.946 31.823 -0.197 0.000 1.073 63 V HN -0.737 7.314 8.190 -0.170 0.038 0.477 64 D N 1.134 121.513 120.400 -0.034 0.000 2.360 64 D HA -0.079 4.549 4.640 -0.019 0.000 0.210 64 D C -1.547 174.746 176.300 -0.011 0.000 1.047 64 D CA 0.672 54.661 54.000 -0.019 0.000 0.854 64 D CB -0.008 40.785 40.800 -0.012 0.000 0.936 64 D HN 0.485 8.839 8.370 -0.027 0.000 0.514 65 N N -2.990 115.703 118.700 -0.013 0.000 3.343 65 N HA -0.036 4.703 4.740 -0.001 0.000 0.225 65 N C -1.846 173.665 175.510 0.001 0.000 1.096 65 N CA -0.205 52.844 53.050 -0.001 0.000 1.040 65 N CB 0.624 39.117 38.487 0.010 0.000 1.611 65 N HN -0.642 7.674 8.380 -0.026 0.048 0.689 66 V N 4.090 124.004 119.914 -0.001 0.000 2.617 66 V HA 0.249 4.365 4.120 -0.007 0.000 0.298 66 V C -1.518 174.607 176.094 0.052 0.000 1.048 66 V CA -3.206 59.099 62.300 0.007 0.000 0.964 66 V CB 1.724 33.544 31.823 -0.004 0.000 1.004 66 V HN -0.064 8.128 8.190 0.003 0.000 0.466 67 P HA 0.225 4.695 4.420 0.082 0.000 0.281 67 P C -0.014 177.364 177.300 0.130 0.000 1.252 67 P CA -0.686 62.480 63.100 0.109 0.000 0.778 67 P CB 0.980 32.766 31.700 0.144 0.000 0.895 68 R N 3.790 124.364 120.500 0.123 0.000 2.148 68 R HA -0.341 4.079 4.340 0.133 0.000 0.227 68 R C 1.935 178.376 176.300 0.235 0.000 1.103 68 R CA 3.283 59.476 56.100 0.156 0.000 0.983 68 R CB -0.185 30.200 30.300 0.140 0.000 0.874 68 R HN 0.560 8.884 8.270 0.090 0.000 0.451 69 H N -0.561 118.565 119.070 0.093 0.000 2.290 69 H HA -0.255 4.352 4.556 0.086 0.000 0.298 69 H C 2.292 177.687 175.328 0.112 0.000 1.087 69 H CA 3.062 59.166 56.048 0.093 0.000 1.291 69 H CB -0.068 29.742 29.762 0.080 0.000 1.369 69 H HN -0.010 8.407 8.280 0.268 0.024 0.492 70 L N -0.513 120.851 121.223 0.234 0.000 2.056 70 L HA -0.137 4.460 4.340 0.159 -0.162 0.207 70 L C 1.623 178.604 176.870 0.185 0.000 1.078 70 L CA 2.289 57.241 54.840 0.187 0.000 0.749 70 L CB -0.115 42.065 42.059 0.201 0.000 0.901 70 L HN -0.500 7.882 8.230 0.253 0.000 0.433 71 S N -0.206 115.603 115.700 0.181 0.000 2.400 71 S HA -0.358 4.224 4.470 0.185 0.000 0.232 71 S C 2.169 176.889 174.600 0.201 0.000 1.025 71 S CA 3.718 62.017 58.200 0.165 0.000 0.993 71 S CB -0.205 63.048 63.200 0.089 0.000 0.808 71 S HN -0.363 7.991 8.310 0.177 0.062 0.478 72 L N 0.304 121.648 121.223 0.202 0.000 2.044 72 L HA -0.188 4.299 4.340 0.244 0.000 0.205 72 L C 1.542 178.500 176.870 0.147 0.000 1.075 72 L CA 2.970 57.921 54.840 0.186 0.000 0.747 72 L CB -0.649 41.489 42.059 0.130 0.000 0.903 72 L HN 0.043 8.267 8.230 0.192 0.120 0.435 73 A N -1.184 121.704 122.820 0.112 0.000 2.066 73 A HA -0.209 4.148 4.320 0.061 0.000 0.218 73 A C 2.586 180.248 177.584 0.130 0.000 1.157 73 A CA 2.714 54.807 52.037 0.093 0.000 0.670 73 A CB -0.737 18.310 19.000 0.078 0.000 0.804 73 A HN -0.446 7.699 8.150 0.108 0.069 0.453 74 L N -0.933 120.397 121.223 0.179 0.000 2.023 74 L HA -0.322 4.176 4.340 0.263 0.000 0.205 74 L C 1.991 178.940 176.870 0.132 0.000 1.073 74 L CA 2.886 57.859 54.840 0.222 0.000 0.745 74 L CB 0.002 42.238 42.059 0.295 0.000 0.900 74 L HN 0.385 8.552 8.230 0.185 0.174 0.435 75 F N -0.710 119.178 119.950 -0.102 0.000 2.146 75 F HA -0.272 4.023 4.527 -0.387 0.000 0.298 75 F C 2.368 178.074 175.800 -0.156 0.000 1.096 75 F CA 2.213 60.087 58.000 -0.211 0.000 1.275 75 F CB 0.215 39.148 39.000 -0.111 0.000 1.008 75 F HN -0.398 8.069 8.300 0.278 0.000 0.480 76 Q N -2.584 117.220 119.800 0.005 0.000 2.152 76 Q HA -0.390 3.864 4.340 -0.143 0.000 0.206 76 Q C 1.799 177.675 176.000 -0.207 0.000 0.985 76 Q CA 2.545 58.287 55.803 -0.101 0.000 0.863 76 Q CB -0.052 28.668 28.738 -0.030 0.000 0.904 76 Q HN -0.312 8.028 8.270 0.117 0.000 0.422 77 S N -0.875 114.712 115.700 -0.188 0.000 2.359 77 S HA -0.319 3.971 4.470 -0.300 0.000 0.223 77 S C -0.110 174.155 174.600 -0.558 0.000 1.039 77 S CA 2.875 60.857 58.200 -0.363 0.000 1.042 77 S CB 0.389 63.328 63.200 -0.436 0.000 0.915 77 S HN -0.716 7.439 8.310 -0.086 0.104 0.439 78 F N -1.530 118.145 119.950 -0.458 0.000 2.561 78 F HA 0.081 4.379 4.527 -0.383 0.000 0.313 78 F C -2.146 173.301 175.800 -0.588 0.000 1.126 78 F CA -0.266 57.467 58.000 -0.444 0.000 0.918 78 F CB 3.208 41.974 39.000 -0.391 0.000 1.199 78 F HN -0.921 7.231 8.300 -0.247 0.000 0.444 79 E N 2.275 122.280 120.200 -0.325 0.000 2.415 79 E HA 0.258 4.154 4.350 -0.757 0.000 0.255 79 E C -1.654 174.759 176.600 -0.311 0.000 0.936 79 E CA -1.051 55.027 56.400 -0.537 0.000 0.876 79 E CB 2.696 32.009 29.700 -0.646 0.000 1.696 79 E HN 0.142 8.360 8.360 -0.236 0.000 0.435 80 T N -1.244 113.119 114.554 -0.317 0.000 3.542 80 T HA -0.021 4.216 4.350 -0.188 0.000 0.433 80 T C -1.938 172.637 174.700 -0.208 0.000 1.572 80 T CA 0.744 62.721 62.100 -0.205 0.000 1.107 80 T CB 1.181 69.971 68.868 -0.131 0.000 1.511 80 T HN 0.102 8.105 8.240 -0.395 0.000 0.456 81 G N 6.111 114.797 108.800 -0.189 0.000 2.403 81 G HA2 -0.137 3.758 3.960 -0.109 0.000 0.393 81 G HA3 -0.137 3.703 3.960 -0.201 0.000 0.393 81 G C -1.982 172.724 174.900 -0.323 0.000 1.106 81 G CA -0.157 44.825 45.100 -0.197 0.000 1.305 81 G HN -0.140 8.068 8.290 -0.138 0.000 0.628 82 H N -0.631 118.400 119.070 -0.064 0.000 2.966 82 H HA 0.430 4.954 4.556 -0.052 0.000 0.330 82 H C -1.909 173.391 175.328 -0.047 0.000 1.292 82 H CA -0.485 55.526 56.048 -0.062 0.000 1.127 82 H CB 2.981 32.691 29.762 -0.086 0.000 1.863 82 H HN -0.372 7.911 8.280 0.005 0.000 0.543 83 C N 0.682 120.065 119.300 0.137 0.000 3.254 83 C HA 0.088 4.569 4.460 0.034 0.000 0.405 83 C C -0.893 174.106 174.990 0.014 0.000 1.027 83 C CA 0.267 59.315 59.018 0.049 0.000 1.192 83 C CB 1.225 28.987 27.740 0.037 0.000 1.567 83 C HN 0.497 8.832 8.230 0.174 0.000 0.582 84 L N 5.771 126.990 121.223 -0.008 0.000 2.968 84 L HA 0.206 4.524 4.340 -0.037 0.000 0.235 84 L C -0.897 175.965 176.870 -0.012 0.000 1.323 84 L CA 0.475 55.300 54.840 -0.024 0.000 1.159 84 L CB -2.076 39.965 42.059 -0.031 0.000 1.523 84 L HN 0.269 8.497 8.230 -0.005 0.000 0.468 85 N N -0.558 118.141 118.700 -0.003 0.000 2.898 85 N HA 0.030 4.767 4.740 -0.005 0.000 0.203 85 N C -1.705 173.808 175.510 0.005 0.000 1.276 85 N CA 0.878 53.927 53.050 -0.001 0.000 1.743 85 N CB 1.304 39.791 38.487 -0.001 0.000 1.505 85 N HN -0.337 7.947 8.380 0.004 0.099 0.636 86 E N -0.131 120.075 120.200 0.010 0.000 2.481 86 E HA 0.142 4.498 4.350 0.010 0.000 0.301 86 E C -1.425 175.187 176.600 0.021 0.000 0.948 86 E CA 0.253 56.663 56.400 0.015 0.000 0.804 86 E CB 1.822 31.533 29.700 0.019 0.000 1.265 86 E HN -0.224 8.141 8.360 0.009 0.000 0.406 87 T N 3.476 118.038 114.554 0.014 0.000 3.221 87 T HA 0.222 4.586 4.350 0.022 0.000 0.246 87 T C -1.030 173.679 174.700 0.014 0.000 0.952 87 T CA -0.413 61.696 62.100 0.015 0.000 0.994 87 T CB 0.040 68.911 68.868 0.006 0.000 1.127 87 T HN 0.068 8.313 8.240 0.010 0.000 0.549 88 N N 2.395 121.105 118.700 0.018 0.000 2.690 88 N HA 0.136 4.881 4.740 0.007 0.000 0.255 88 N C -0.442 175.071 175.510 0.005 0.000 1.195 88 N CA -0.229 52.826 53.050 0.009 0.000 0.790 88 N CB 0.709 39.200 38.487 0.006 0.000 1.216 88 N HN -0.377 7.952 8.380 0.025 0.066 0.528 89 V N 2.446 122.362 119.914 0.003 0.000 3.063 89 V HA 0.077 4.170 4.120 -0.044 0.000 0.379 89 V C -0.397 175.680 176.094 -0.029 0.000 1.310 89 V CA -0.492 61.795 62.300 -0.022 0.000 1.333 89 V CB -1.184 30.639 31.823 -0.001 0.000 1.331 89 V HN 0.036 8.231 8.190 0.008 0.000 0.527 90 T N 1.670 116.213 114.554 -0.017 0.000 2.849 90 T HA -0.006 4.334 4.350 -0.017 0.000 0.284 90 T C -0.402 174.294 174.700 -0.007 0.000 1.004 90 T CA -0.049 62.043 62.100 -0.012 0.000 1.021 90 T CB 0.870 69.736 68.868 -0.005 0.000 1.013 90 T HN -0.579 7.569 8.240 -0.011 0.085 0.527 91 K N 1.809 122.211 120.400 0.003 0.000 5.163 91 K HA -0.370 3.967 4.320 0.028 0.000 0.320 91 K C -1.749 174.867 176.600 0.026 0.000 0.822 91 K CA 0.696 56.996 56.287 0.022 0.000 0.981 91 K CB -1.568 30.948 32.500 0.027 0.000 1.877 91 K HN 0.249 8.499 8.250 0.000 0.000 0.400 92 D N 0.038 120.464 120.400 0.042 0.000 2.280 92 D HA 0.148 4.793 4.640 0.009 0.000 0.243 92 D C -0.275 176.115 176.300 0.150 0.000 1.129 92 D CA 0.054 54.094 54.000 0.068 0.000 0.848 92 D CB 1.618 42.483 40.800 0.108 0.000 1.107 92 D HN -0.218 8.176 8.370 0.039 0.000 0.471 93 V N -0.587 119.386 119.914 0.098 0.000 2.975 93 V HA 0.835 5.167 4.120 0.184 -0.102 0.318 93 V C -1.719 174.421 176.094 0.078 0.000 1.077 93 V CA -2.288 60.085 62.300 0.121 0.000 1.000 93 V CB 2.711 34.581 31.823 0.079 0.000 1.066 93 V HN 0.220 8.432 8.190 0.037 0.000 0.452 94 V N -0.824 119.147 119.914 0.095 0.000 2.925 94 V HA 0.378 4.449 4.120 -0.082 0.000 0.311 94 V C -1.739 174.355 176.094 0.001 0.000 1.104 94 V CA -2.906 59.389 62.300 -0.009 0.000 0.954 94 V CB 4.312 36.090 31.823 -0.076 0.000 1.022 94 V HN 0.382 8.645 8.190 0.152 0.018 0.427 95 C N 6.414 125.674 119.300 -0.068 0.000 2.593 95 C HA 0.019 4.626 4.460 -0.043 -0.173 0.409 95 C C 1.095 176.007 174.990 -0.130 0.000 1.304 95 C CA -0.006 58.963 59.018 -0.083 0.000 2.007 95 C CB 0.594 28.273 27.740 -0.100 0.000 2.614 95 C HN 0.662 8.832 8.230 -0.101 0.000 0.585 96 L N 6.649 127.804 121.223 -0.113 0.000 2.131 96 L HA -0.318 3.880 4.340 -0.236 0.000 0.206 96 L C 1.604 178.349 176.870 -0.208 0.000 1.087 96 L CA 3.194 57.929 54.840 -0.175 0.000 0.767 96 L CB 0.049 42.038 42.059 -0.117 0.000 0.917 96 L HN 0.499 8.686 8.230 -0.071 0.000 0.441 97 N N -0.279 118.331 118.700 -0.151 0.000 2.205 97 N HA -0.350 4.321 4.740 -0.115 0.000 0.186 97 N C 1.474 176.847 175.510 -0.228 0.000 1.015 97 N CA 2.854 55.819 53.050 -0.142 0.000 0.862 97 N CB -0.675 37.758 38.487 -0.090 0.000 0.986 97 N HN -0.460 7.853 8.380 -0.111 0.000 0.429 98 D N -1.857 118.345 120.400 -0.330 0.000 2.103 98 D HA -0.229 4.104 4.640 -0.512 0.000 0.199 98 D C 1.784 177.606 176.300 -0.796 0.000 0.978 98 D CA 3.354 56.978 54.000 -0.626 0.000 0.829 98 D CB -0.602 39.759 40.800 -0.732 0.000 0.981 98 D HN -0.105 7.990 8.370 -0.277 0.109 0.464 99 V N -0.531 119.017 119.914 -0.611 0.000 2.453 99 V HA -0.492 3.297 4.120 -0.552 0.000 0.247 99 V C 1.549 177.295 176.094 -0.581 0.000 1.048 99 V CA 4.125 66.042 62.300 -0.639 0.000 1.049 99 V CB -0.243 31.180 31.823 -0.668 0.000 0.672 99 V HN -0.736 7.090 8.190 -0.482 0.075 0.457 100 S N 0.542 116.009 115.700 -0.388 0.000 2.419 100 S HA -0.291 4.073 4.470 -0.177 0.000 0.233 100 S C 2.283 176.852 174.600 -0.050 0.000 1.016 100 S CA 3.475 61.567 58.200 -0.180 0.000 0.974 100 S CB -0.067 63.068 63.200 -0.108 0.000 0.786 100 S HN 0.903 8.790 8.310 -0.358 0.208 0.492 101 C N 2.989 122.238 119.300 -0.085 0.000 2.518 101 C HA -0.246 4.229 4.460 0.026 0.000 0.279 101 C C 1.291 176.368 174.990 0.145 0.000 1.279 101 C CA 2.792 61.818 59.018 0.012 0.000 1.703 101 C CB -0.693 27.031 27.740 -0.026 0.000 2.072 101 C HN -0.520 7.446 8.230 -0.201 0.144 0.487 102 Y N 1.006 121.334 120.300 0.047 0.000 2.165 102 Y HA -0.466 4.267 4.550 0.304 0.000 0.286 102 Y C 1.910 178.022 175.900 0.352 0.000 1.155 102 Y CA 3.860 62.125 58.100 0.275 0.000 1.164 102 Y CB -0.040 38.659 38.460 0.398 0.000 0.978 102 Y HN -0.412 7.929 8.280 0.101 0.000 0.513 103 F N -4.279 115.719 119.950 0.080 0.000 2.234 103 F HA -0.325 4.157 4.527 -0.075 0.000 0.299 103 F C 2.106 177.882 175.800 -0.040 0.000 1.087 103 F CA 1.030 59.014 58.000 -0.026 0.000 1.340 103 F CB -0.871 38.098 39.000 -0.051 0.000 1.031 103 F HN 0.553 9.017 8.300 0.455 0.110 0.500 104 S N -0.726 115.083 115.700 0.183 0.000 2.419 104 S HA -0.291 4.241 4.470 0.104 0.000 0.235 104 S C 2.172 176.814 174.600 0.070 0.000 1.019 104 S CA 2.904 61.166 58.200 0.103 0.000 0.982 104 S CB -0.528 62.719 63.200 0.078 0.000 0.789 104 S HN -0.387 7.823 8.310 0.189 0.213 0.490 105 L N 0.682 121.935 121.223 0.050 0.000 2.072 105 L HA -0.221 4.277 4.340 0.053 -0.126 0.205 105 L C 1.094 177.989 176.870 0.042 0.000 1.079 105 L CA 2.668 57.529 54.840 0.034 0.000 0.752 105 L CB -0.003 42.057 42.059 0.001 0.000 0.906 105 L HN -0.750 7.366 8.230 0.055 0.147 0.436 106 L N -3.724 117.478 121.223 -0.035 0.000 1.944 106 L HA -0.476 3.878 4.340 0.024 0.000 0.218 106 L C 2.169 179.067 176.870 0.047 0.000 1.075 106 L CA 3.139 57.945 54.840 -0.057 0.000 0.767 106 L CB 0.106 42.007 42.059 -0.263 0.000 0.890 106 L HN -0.825 7.264 8.230 -0.093 0.086 0.434 107 E N -4.692 115.534 120.200 0.044 0.000 2.130 107 E HA -0.340 4.053 4.350 0.071 0.000 0.196 107 E C 0.778 177.417 176.600 0.065 0.000 0.998 107 E CA 2.085 58.525 56.400 0.066 0.000 0.806 107 E CB 0.316 30.061 29.700 0.075 0.000 0.738 107 E HN -0.635 7.745 8.360 0.034 0.000 0.459 108 G N -2.203 106.634 108.800 0.063 0.000 3.858 108 G HA2 0.047 4.043 3.960 0.061 0.000 0.114 108 G HA3 0.047 4.037 3.960 0.051 0.000 0.114 108 G C -1.804 173.129 174.900 0.056 0.000 1.120 108 G CA 0.406 45.540 45.100 0.058 0.000 1.226 108 G HN -0.179 8.056 8.290 0.061 0.091 0.471 109 G N 0.015 108.845 108.800 0.051 0.000 1.837 109 G HA2 -0.108 3.863 3.960 0.055 0.000 0.207 109 G HA3 -0.108 3.880 3.960 0.048 0.000 0.207 109 G C -2.127 172.799 174.900 0.043 0.000 1.659 109 G CA 0.183 45.313 45.100 0.050 0.000 0.956 109 G HN -0.347 7.973 8.290 0.049 0.000 0.655 110 R N 4.482 125.009 120.500 0.045 0.000 2.287 110 R HA 0.432 4.791 4.340 0.032 0.000 0.316 110 R C -1.954 174.366 176.300 0.034 0.000 1.050 110 R CA -3.497 52.625 56.100 0.036 0.000 0.983 110 R CB 1.000 31.321 30.300 0.035 0.000 1.140 110 R HN 0.021 8.322 8.270 0.052 0.000 0.528 111 P HA 0.311 4.751 4.420 0.032 0.000 0.275 111 P C -0.463 176.849 177.300 0.020 0.000 1.266 111 P CA -0.449 62.667 63.100 0.027 0.000 0.793 111 P CB 1.279 32.993 31.700 0.024 0.000 1.074 112 E N -1.451 118.760 120.200 0.017 0.000 1.337 112 E HA -0.034 4.323 4.350 0.012 0.000 0.210 112 E C -1.397 175.210 176.600 0.011 0.000 1.024 112 E CA 0.412 56.820 56.400 0.013 0.000 1.046 112 E CB 0.677 30.384 29.700 0.011 0.000 4.653 112 E HN 0.406 8.777 8.360 0.019 0.000 0.704 113 D N -1.281 119.127 120.400 0.014 0.000 2.205 113 D HA 0.030 4.676 4.640 0.009 0.000 0.168 113 D C -1.901 174.411 176.300 0.019 0.000 1.167 113 D CA 0.547 54.555 54.000 0.013 0.000 0.834 113 D CB 1.341 42.148 40.800 0.012 0.000 2.599 113 D HN -0.192 8.189 8.370 0.018 0.000 0.497 114 K N 2.417 122.824 120.400 0.012 0.000 2.154 114 K HA 0.184 4.525 4.320 0.035 0.000 0.264 114 K C -0.162 176.440 176.600 0.005 0.000 1.008 114 K CA -0.439 55.854 56.287 0.010 0.000 0.937 114 K CB 0.846 33.337 32.500 -0.015 0.000 1.002 114 K HN -0.074 8.179 8.250 0.004 0.000 0.469 115 L N 1.285 122.517 121.223 0.015 0.000 2.472 115 L HA 0.037 4.407 4.340 0.050 0.000 0.256 115 L C -0.432 176.369 176.870 -0.115 0.000 1.111 115 L CA -0.025 54.834 54.840 0.031 0.000 0.800 115 L CB 1.511 43.691 42.059 0.201 0.000 1.286 115 L HN 0.229 8.481 8.230 0.037 0.000 0.479 116 E N -1.012 119.153 120.200 -0.057 0.000 2.291 116 E HA 0.250 4.385 4.350 -0.358 0.000 0.276 116 E C -0.690 175.972 176.600 0.103 0.000 0.896 116 E CA -0.980 55.342 56.400 -0.130 0.000 0.774 116 E CB 0.735 30.406 29.700 -0.047 0.000 1.227 116 E HN -0.201 8.217 8.360 0.097 0.000 0.413 117 W N 4.540 125.844 121.300 0.007 0.000 2.024 117 W HA 0.403 5.065 4.660 0.002 0.000 0.318 117 W C 0.142 176.657 176.519 -0.005 0.000 0.817 117 W CA -2.167 55.177 57.345 -0.003 0.000 1.745 117 W CB -1.666 27.784 29.460 -0.017 0.000 1.940 117 W HN 0.421 8.463 8.180 -0.230 0.000 0.346 118 S N 0.000 115.799 115.700 0.165 0.000 2.498 118 S HA 0.000 4.515 4.470 0.075 0.000 0.327 118 S CA 0.000 58.256 58.200 0.093 0.000 1.107 118 S CB 0.000 63.236 63.200 0.061 0.000 0.593 118 S HN 0.000 8.369 8.310 0.157 0.035 0.517