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 2jpo_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPEIMKNLSN NFGKAMDQcK DELSLPDSVV ADLYNFWKDD YVMTDRLAGc DATA SEQUENCE AINcLATKLD VVDPDGNLHH GNAKDFAMKH GADETMAQQL VDIIHGcEKS DATA SEQUENCE APPNDDKcMK TIDVAMcFKK EIHKLNWVPN MDLVIGEVLA EV 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 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 P HA 0.216 4.631 4.420 -0.007 0.000 0.244 2 P C -1.578 175.719 177.300 -0.006 0.000 1.769 2 P CA 0.432 63.529 63.100 -0.006 0.000 1.102 2 P CB -0.978 30.718 31.700 -0.007 0.000 1.937 3 E N 2.890 123.087 120.200 -0.005 0.000 3.935 3 E HA 0.022 4.369 4.350 -0.005 0.000 0.244 3 E C -0.410 176.188 176.600 -0.004 0.000 1.295 3 E CA 0.338 56.736 56.400 -0.004 0.000 1.728 3 E CB 2.056 31.755 29.700 -0.002 0.000 1.750 3 E HN 0.356 8.681 8.360 -0.005 0.032 0.721 4 I N -2.940 117.630 120.570 -0.001 0.000 3.491 4 I HA 0.276 4.446 4.170 0.000 0.000 0.332 4 I C -1.204 174.915 176.117 0.003 0.000 1.565 4 I CA -0.255 61.046 61.300 0.002 0.000 1.050 4 I CB 0.590 38.595 38.000 0.008 0.000 1.348 4 I HN -0.035 8.175 8.210 -0.000 0.000 0.506 5 M N 0.574 120.172 119.600 -0.004 0.000 2.560 5 M HA 0.156 4.637 4.480 0.002 0.000 0.297 5 M C -1.078 175.215 176.300 -0.012 0.000 1.201 5 M CA 0.576 55.874 55.300 -0.004 0.000 0.973 5 M CB 0.502 33.100 32.600 -0.004 0.000 1.401 5 M HN -0.007 8.216 8.290 -0.007 0.062 0.497 6 K N -0.046 120.342 120.400 -0.021 0.000 3.365 6 K HA 0.134 4.430 4.320 -0.041 0.000 0.187 6 K C -1.651 174.910 176.600 -0.065 0.000 1.062 6 K CA -0.285 55.975 56.287 -0.044 0.000 0.882 6 K CB 0.351 32.819 32.500 -0.053 0.000 0.750 6 K HN -0.361 7.778 8.250 -0.015 0.103 0.479 7 N N -0.883 117.801 118.700 -0.027 0.000 2.324 7 N HA 0.173 4.882 4.740 -0.052 0.000 0.285 7 N C 0.155 175.708 175.510 0.072 0.000 1.076 7 N CA -0.579 52.474 53.050 0.004 0.000 0.864 7 N CB 2.835 41.343 38.487 0.035 0.000 1.632 7 N HN -0.291 8.085 8.380 -0.007 0.000 0.478 8 L N 1.367 122.686 121.223 0.160 0.000 2.552 8 L HA 0.075 4.496 4.340 0.135 0.000 0.227 8 L C 0.921 177.936 176.870 0.242 0.000 1.146 8 L CA 1.134 56.099 54.840 0.209 0.000 0.858 8 L CB -1.024 41.227 42.059 0.320 0.000 0.969 8 L HN 0.432 8.769 8.230 0.178 0.000 0.451 9 S N 2.069 117.918 115.700 0.249 0.000 2.407 9 S HA -0.558 4.094 4.470 0.303 0.000 0.244 9 S C 1.825 176.553 174.600 0.214 0.000 1.077 9 S CA 4.131 62.474 58.200 0.238 0.000 1.159 9 S CB -0.358 62.928 63.200 0.143 0.000 1.045 9 S HN 0.361 8.723 8.310 0.209 0.073 0.438 10 N N -0.072 118.713 118.700 0.141 0.000 2.171 10 N HA -0.210 4.589 4.740 0.099 0.000 0.184 10 N C 1.972 177.554 175.510 0.120 0.000 1.021 10 N CA 2.580 55.694 53.050 0.107 0.000 0.854 10 N CB -0.556 37.970 38.487 0.065 0.000 0.994 10 N HN -0.165 8.286 8.380 0.118 0.000 0.426 11 N N 1.670 120.434 118.700 0.108 0.000 2.188 11 N HA -0.186 4.585 4.740 0.051 0.000 0.184 11 N C 1.971 177.532 175.510 0.086 0.000 1.018 11 N CA 2.556 55.644 53.050 0.063 0.000 0.858 11 N CB -0.358 38.140 38.487 0.017 0.000 0.989 11 N HN -0.620 7.827 8.380 0.112 0.000 0.426 12 F N 2.421 122.400 119.950 0.050 0.000 2.065 12 F HA -0.370 4.155 4.527 -0.003 0.000 0.298 12 F C 2.043 177.883 175.800 0.068 0.000 1.112 12 F CA 3.218 61.242 58.000 0.039 0.000 1.212 12 F CB -0.448 38.587 39.000 0.059 0.000 0.975 12 F HN 0.704 9.134 8.300 0.216 0.000 0.476 13 G N -3.523 105.486 108.800 0.349 0.000 2.432 13 G HA2 -0.455 3.693 3.960 0.313 0.000 0.219 13 G HA3 -0.455 3.617 3.960 0.187 0.000 0.219 13 G C 0.657 175.660 174.900 0.171 0.000 1.135 13 G CA 1.864 47.113 45.100 0.249 0.000 0.767 13 G HN -0.026 8.403 8.290 0.337 0.063 0.550 14 K N 2.966 123.444 120.400 0.131 0.000 2.001 14 K HA -0.331 4.033 4.320 0.074 0.000 0.208 14 K C 1.713 178.363 176.600 0.083 0.000 1.048 14 K CA 2.988 59.326 56.287 0.084 0.000 0.932 14 K CB -0.097 32.437 32.500 0.057 0.000 0.715 14 K HN -0.190 8.022 8.250 0.138 0.121 0.437 15 A N -0.435 122.437 122.820 0.088 0.000 1.940 15 A HA -0.373 3.969 4.320 0.038 0.000 0.219 15 A C 1.926 179.569 177.584 0.098 0.000 1.176 15 A CA 3.313 55.391 52.037 0.069 0.000 0.631 15 A CB -0.674 18.347 19.000 0.036 0.000 0.814 15 A HN 0.205 8.411 8.150 0.093 0.000 0.446 16 M N -1.132 118.560 119.600 0.153 0.000 2.086 16 M HA -0.369 4.175 4.480 0.108 0.000 0.261 16 M C 1.524 177.887 176.300 0.106 0.000 1.067 16 M CA 2.439 57.822 55.300 0.137 0.000 1.116 16 M CB -0.999 31.717 32.600 0.193 0.000 1.348 16 M HN 0.169 8.584 8.290 0.209 0.000 0.407 17 D N 0.082 120.544 120.400 0.103 0.000 2.144 17 D HA -0.345 4.339 4.640 0.074 0.000 0.199 17 D C 2.374 178.705 176.300 0.053 0.000 0.984 17 D CA 3.392 57.437 54.000 0.074 0.000 0.834 17 D CB -0.053 40.786 40.800 0.065 0.000 0.955 17 D HN 0.043 8.296 8.370 0.118 0.187 0.465 18 Q N -0.528 119.302 119.800 0.049 0.000 2.061 18 Q HA -0.383 3.974 4.340 0.028 0.000 0.204 18 Q C 2.543 178.562 176.000 0.032 0.000 0.984 18 Q CA 3.220 59.044 55.803 0.034 0.000 0.846 18 Q CB 0.026 28.780 28.738 0.027 0.000 0.902 18 Q HN 0.210 8.515 8.270 0.057 0.000 0.421 19 c N -0.894 117.730 118.600 0.038 0.000 2.446 19 c HA -0.179 4.406 4.570 0.024 0.000 0.277 19 c C 2.554 176.662 174.090 0.031 0.000 1.275 19 c CA 2.776 59.124 56.329 0.032 0.000 1.727 19 c CB -1.558 40.973 42.510 0.034 0.000 2.010 19 c HN -0.172 7.996 8.230 0.050 0.091 0.486 20 K N -1.278 119.147 120.400 0.041 0.000 2.442 20 K HA -0.366 4.043 4.320 0.034 -0.068 0.199 20 K C 0.942 177.559 176.600 0.029 0.000 1.044 20 K CA 2.932 59.242 56.287 0.039 0.000 0.941 20 K CB -0.410 32.122 32.500 0.053 0.000 0.759 20 K HN 0.472 8.639 8.250 0.053 0.115 0.472 21 D N -2.232 118.184 120.400 0.027 0.000 2.995 21 D HA 0.061 4.713 4.640 0.019 0.000 0.289 21 D C 1.415 177.725 176.300 0.017 0.000 1.116 21 D CA 1.778 55.790 54.000 0.021 0.000 0.994 21 D CB 1.170 41.983 40.800 0.021 0.000 1.209 21 D HN -0.610 7.592 8.370 0.029 0.186 0.458 22 E N -0.923 119.287 120.200 0.016 0.000 2.204 22 E HA -0.204 4.152 4.350 0.011 0.000 0.194 22 E C 1.595 178.202 176.600 0.011 0.000 0.989 22 E CA 2.263 58.670 56.400 0.013 0.000 0.824 22 E CB 0.654 30.362 29.700 0.013 0.000 0.756 22 E HN 0.167 8.434 8.360 0.019 0.105 0.477 23 L N -4.432 116.798 121.223 0.013 0.000 2.664 23 L HA 0.109 4.454 4.340 0.008 0.000 0.233 23 L C -0.155 176.722 176.870 0.011 0.000 1.113 23 L CA -0.649 54.197 54.840 0.010 0.000 0.896 23 L CB 0.668 42.732 42.059 0.009 0.000 1.163 23 L HN -0.535 7.582 8.230 0.016 0.123 0.497 24 S N -2.496 113.212 115.700 0.014 0.000 3.682 24 S HA -0.393 4.266 4.470 0.016 -0.180 0.354 24 S C -0.315 174.294 174.600 0.014 0.000 1.034 24 S CA 0.264 58.472 58.200 0.014 0.000 1.084 24 S CB -1.388 61.819 63.200 0.011 0.000 0.903 24 S HN -0.382 7.858 8.310 0.015 0.079 0.470 25 L N 0.754 121.988 121.223 0.017 0.000 2.453 25 L HA 0.040 4.387 4.340 0.011 0.000 0.272 25 L C -1.665 175.217 176.870 0.020 0.000 1.182 25 L CA -0.876 53.973 54.840 0.016 0.000 0.858 25 L CB -0.751 41.318 42.059 0.016 0.000 1.120 25 L HN -0.833 7.326 8.230 0.020 0.083 0.474 26 P HA 0.115 4.546 4.420 0.019 0.000 0.272 26 P C -0.156 177.160 177.300 0.026 0.000 1.223 26 P CA -1.117 61.994 63.100 0.019 0.000 0.784 26 P CB 1.147 32.857 31.700 0.016 0.000 0.923 27 D N 0.822 121.237 120.400 0.026 0.000 2.221 27 D HA -0.353 4.312 4.640 0.041 0.000 0.204 27 D C 1.713 178.032 176.300 0.032 0.000 0.982 27 D CA 4.300 58.319 54.000 0.031 0.000 0.857 27 D CB 0.045 40.857 40.800 0.021 0.000 0.934 27 D HN 0.493 8.876 8.370 0.021 0.000 0.475 28 S N -0.968 114.748 115.700 0.025 0.000 2.371 28 S HA -0.182 4.301 4.470 0.021 0.000 0.224 28 S C 1.853 176.467 174.600 0.024 0.000 1.029 28 S CA 3.208 61.422 58.200 0.024 0.000 0.978 28 S CB -0.280 62.934 63.200 0.023 0.000 0.833 28 S HN -0.040 8.246 8.310 0.022 0.037 0.466 29 V N 2.808 122.736 119.914 0.023 0.000 2.453 29 V HA -0.398 3.728 4.120 0.010 0.000 0.247 29 V C 1.574 177.678 176.094 0.016 0.000 1.048 29 V CA 4.159 66.466 62.300 0.012 0.000 1.049 29 V CB -0.029 31.796 31.823 0.005 0.000 0.672 29 V HN -0.460 7.631 8.190 0.023 0.113 0.457 30 V N 0.837 120.781 119.914 0.049 0.000 2.295 30 V HA -0.592 3.582 4.120 0.090 0.000 0.246 30 V C 1.535 177.733 176.094 0.173 0.000 1.049 30 V CA 5.019 67.387 62.300 0.112 0.000 1.024 30 V CB -0.549 31.352 31.823 0.130 0.000 0.648 30 V HN 0.126 8.343 8.190 0.045 0.000 0.447 31 A N -1.381 121.504 122.820 0.108 0.000 1.902 31 A HA -0.397 4.012 4.320 0.148 0.000 0.217 31 A C 1.449 179.039 177.584 0.009 0.000 1.181 31 A CA 3.451 55.538 52.037 0.084 0.000 0.623 31 A CB -1.125 17.892 19.000 0.027 0.000 0.818 31 A HN 0.465 8.543 8.150 0.071 0.115 0.443 32 D N -0.469 119.908 120.400 -0.038 0.000 2.104 32 D HA -0.293 4.171 4.640 -0.293 0.000 0.194 32 D C 2.136 178.330 176.300 -0.178 0.000 0.994 32 D CA 3.268 57.186 54.000 -0.138 0.000 0.830 32 D CB 0.140 40.936 40.800 -0.008 0.000 0.959 32 D HN -0.260 7.992 8.370 -0.001 0.117 0.452 33 L N -0.145 121.009 121.223 -0.116 0.000 1.970 33 L HA -0.465 3.658 4.340 -0.362 0.000 0.212 33 L C 2.162 178.956 176.870 -0.127 0.000 1.071 33 L CA 3.621 58.339 54.840 -0.204 0.000 0.751 33 L CB 0.050 42.005 42.059 -0.174 0.000 0.889 33 L HN 0.002 8.088 8.230 -0.058 0.109 0.432 34 Y N -3.912 116.419 120.300 0.052 0.000 2.274 34 Y HA -0.438 4.291 4.550 0.298 0.000 0.290 34 Y C 2.157 178.094 175.900 0.061 0.000 1.145 34 Y CA 3.239 61.413 58.100 0.122 0.000 1.203 34 Y CB -0.404 38.084 38.460 0.047 0.000 0.984 34 Y HN -0.093 8.273 8.280 0.143 0.000 0.533 35 N N -2.354 116.344 118.700 -0.003 0.000 2.396 35 N HA -0.172 4.534 4.740 -0.056 0.000 0.180 35 N C 1.641 177.010 175.510 -0.235 0.000 1.028 35 N CA 2.366 55.305 53.050 -0.185 0.000 0.893 35 N CB -0.091 38.120 38.487 -0.460 0.000 0.967 35 N HN -0.139 8.119 8.380 -0.050 0.092 0.440 36 F N 3.176 122.844 119.950 -0.470 0.000 2.069 36 F HA -0.338 4.119 4.527 -0.117 0.000 0.298 36 F C -0.187 175.463 175.800 -0.250 0.000 1.113 36 F CA 4.348 62.084 58.000 -0.440 0.000 1.214 36 F CB 0.131 38.600 39.000 -0.886 0.000 0.978 36 F HN -0.544 7.486 8.300 -0.198 0.150 0.474 37 W N -7.801 113.601 121.300 0.170 0.000 3.256 37 W HA -0.021 4.631 4.660 -0.013 0.000 0.269 37 W C 0.537 177.061 176.519 0.009 0.000 1.310 37 W CA -0.606 56.781 57.345 0.069 0.000 1.673 37 W CB -0.988 28.538 29.460 0.111 0.000 1.115 37 W HN -0.417 7.679 8.180 -0.139 0.000 0.686 38 K N -0.503 120.003 120.400 0.176 0.000 2.186 38 K HA -0.171 4.245 4.320 0.160 0.000 0.202 38 K C 0.297 176.941 176.600 0.074 0.000 1.052 38 K CA 1.947 58.311 56.287 0.128 0.000 0.965 38 K CB 0.583 33.136 32.500 0.088 0.000 0.746 38 K HN -0.586 7.529 8.250 0.107 0.199 0.457 39 D N -4.192 116.235 120.400 0.046 0.000 2.757 39 D HA 0.097 4.753 4.640 0.026 0.000 0.142 39 D C -1.248 175.056 176.300 0.007 0.000 1.491 39 D CA 0.813 54.829 54.000 0.027 0.000 1.531 39 D CB 2.734 43.549 40.800 0.025 0.000 1.709 39 D HN -0.103 8.288 8.370 0.034 0.000 0.246 40 D N 0.160 120.559 120.400 -0.002 0.000 2.301 40 D HA 0.089 4.666 4.640 -0.104 0.000 0.203 40 D C -2.196 174.088 176.300 -0.026 0.000 1.300 40 D CA 0.491 54.465 54.000 -0.044 0.000 0.899 40 D CB 0.578 41.373 40.800 -0.009 0.000 1.597 40 D HN -0.257 8.127 8.370 0.024 0.000 0.538 41 Y N 4.114 124.223 120.300 -0.320 0.000 2.442 41 Y HA 0.317 4.768 4.550 -0.165 0.000 0.344 41 Y C -2.283 173.386 175.900 -0.385 0.000 0.976 41 Y CA -0.504 57.433 58.100 -0.273 0.000 1.040 41 Y CB 3.601 41.951 38.460 -0.183 0.000 1.228 41 Y HN -0.193 7.925 8.280 -0.270 0.000 0.451 42 V N 8.522 128.051 119.914 -0.642 0.000 2.350 42 V HA 0.132 4.113 4.120 -0.233 0.000 0.276 42 V C -0.591 175.107 176.094 -0.659 0.000 1.028 42 V CA -0.914 61.118 62.300 -0.447 0.000 0.860 42 V CB 1.333 32.982 31.823 -0.290 0.000 0.990 42 V HN 0.175 7.889 8.190 -0.794 0.000 0.453 43 M N 5.891 125.439 119.600 -0.086 0.000 2.228 43 M HA 0.215 4.664 4.480 -0.051 0.000 0.326 43 M C 0.054 176.330 176.300 -0.040 0.000 1.122 43 M CA 0.953 56.274 55.300 0.035 0.000 1.161 43 M CB 0.634 33.364 32.600 0.217 0.000 1.437 43 M HN 0.038 8.470 8.290 0.238 0.000 0.465 44 T N -4.059 110.478 114.554 -0.028 0.000 2.986 44 T HA 0.109 4.440 4.350 -0.031 0.000 0.264 44 T C 0.081 174.775 174.700 -0.010 0.000 0.964 44 T CA -1.316 60.767 62.100 -0.030 0.000 0.895 44 T CB 0.519 69.358 68.868 -0.048 0.000 1.163 44 T HN 0.116 8.359 8.240 0.004 0.000 0.517 45 D N 2.043 122.446 120.400 0.005 0.000 2.369 45 D HA -0.025 4.614 4.640 -0.002 0.000 0.241 45 D C 0.368 176.658 176.300 -0.017 0.000 1.271 45 D CA 0.462 54.461 54.000 -0.001 0.000 0.942 45 D CB 1.503 42.308 40.800 0.008 0.000 1.129 45 D HN 0.007 8.391 8.370 0.024 0.000 0.476 46 R N -2.425 118.064 120.500 -0.019 0.000 2.279 46 R HA 0.069 4.388 4.340 -0.035 0.000 0.195 46 R C 1.494 177.773 176.300 -0.035 0.000 0.905 46 R CA 1.071 57.154 56.100 -0.028 0.000 1.044 46 R CB 0.771 31.060 30.300 -0.019 0.000 1.056 46 R HN 0.174 8.436 8.270 -0.013 0.000 0.535 47 L N 1.302 122.509 121.223 -0.027 0.000 2.201 47 L HA -0.061 4.265 4.340 -0.024 0.000 0.212 47 L C 1.855 178.698 176.870 -0.046 0.000 1.105 47 L CA 2.781 57.605 54.840 -0.027 0.000 0.775 47 L CB -0.625 41.425 42.059 -0.013 0.000 0.913 47 L HN 0.140 8.719 8.230 -0.018 -0.360 0.440 48 A N -1.049 121.729 122.820 -0.070 0.000 1.902 48 A HA -0.211 4.048 4.320 -0.102 0.000 0.217 48 A C 2.075 179.571 177.584 -0.147 0.000 1.181 48 A CA 3.227 55.189 52.037 -0.126 0.000 0.623 48 A CB -1.371 17.514 19.000 -0.192 0.000 0.818 48 A HN 0.254 8.370 8.150 -0.058 0.000 0.443 49 G N -2.214 106.507 108.800 -0.131 0.000 2.442 49 G HA2 -0.382 3.495 3.960 -0.138 0.000 0.219 49 G HA3 -0.382 3.698 3.960 -0.085 -0.171 0.219 49 G C 0.938 175.802 174.900 -0.060 0.000 1.141 49 G CA 2.182 47.219 45.100 -0.105 0.000 0.763 49 G HN -0.484 7.739 8.290 -0.113 0.000 0.554 50 c N 2.074 120.647 118.600 -0.045 0.000 2.425 50 c HA -0.198 4.360 4.570 -0.020 0.000 0.277 50 c C 2.409 176.488 174.090 -0.019 0.000 1.280 50 c CA 1.971 58.285 56.329 -0.025 0.000 1.744 50 c CB -2.534 39.965 42.510 -0.018 0.000 1.989 50 c HN -0.316 7.802 8.230 -0.049 0.083 0.491 51 A N 0.894 123.698 122.820 -0.027 0.000 1.883 51 A HA -0.394 3.926 4.320 -0.000 0.000 0.217 51 A C 1.593 179.174 177.584 -0.004 0.000 1.186 51 A CA 3.341 55.369 52.037 -0.014 0.000 0.624 51 A CB -0.993 17.992 19.000 -0.024 0.000 0.822 51 A HN 0.144 8.196 8.150 -0.040 0.074 0.444 52 I N -1.380 119.179 120.570 -0.018 0.000 2.127 52 I HA -0.658 3.538 4.170 0.043 0.000 0.241 52 I C 1.665 177.789 176.117 0.011 0.000 1.075 52 I CA 4.318 65.624 61.300 0.010 0.000 1.334 52 I CB -0.346 37.650 38.000 -0.008 0.000 1.040 52 I HN 0.184 8.301 8.210 -0.053 0.062 0.405 53 N N -2.044 116.655 118.700 -0.000 0.000 2.364 53 N HA -0.328 4.418 4.740 0.011 0.000 0.183 53 N C 0.656 176.174 175.510 0.013 0.000 1.022 53 N CA 2.776 55.830 53.050 0.006 0.000 0.883 53 N CB -0.601 37.887 38.487 0.001 0.000 0.965 53 N HN -0.048 8.324 8.380 -0.013 0.000 0.438 54 c N -1.589 117.018 118.600 0.011 0.000 2.500 54 c HA -0.031 4.548 4.570 0.014 0.000 0.279 54 c C 2.763 176.863 174.090 0.016 0.000 1.288 54 c CA 1.783 58.121 56.329 0.014 0.000 1.710 54 c CB -0.954 41.564 42.510 0.014 0.000 2.052 54 c HN -0.682 7.400 8.230 0.007 0.152 0.488 55 L N 0.931 122.168 121.223 0.024 0.000 2.129 55 L HA -0.295 4.061 4.340 0.026 0.000 0.212 55 L C 2.941 179.802 176.870 -0.014 0.000 1.087 55 L CA 2.780 57.636 54.840 0.027 0.000 0.757 55 L CB -1.976 40.132 42.059 0.081 0.000 0.896 55 L HN 0.514 8.761 8.230 0.027 0.000 0.434 56 A N -2.578 120.243 122.820 0.001 0.000 2.066 56 A HA -0.171 4.137 4.320 -0.021 0.000 0.218 56 A C 1.336 178.945 177.584 0.041 0.000 1.157 56 A CA 2.603 54.647 52.037 0.011 0.000 0.670 56 A CB -0.611 18.407 19.000 0.031 0.000 0.804 56 A HN -0.205 7.821 8.150 0.014 0.132 0.453 57 T N -2.779 111.792 114.554 0.028 0.000 3.113 57 T HA -0.105 4.282 4.350 0.062 0.000 0.256 57 T C 0.328 175.018 174.700 -0.016 0.000 1.131 57 T CA 1.955 64.071 62.100 0.027 0.000 1.074 57 T CB 0.097 68.981 68.868 0.027 0.000 0.944 57 T HN -0.338 7.718 8.240 0.015 0.193 0.516 58 K N 0.951 121.325 120.400 -0.043 0.000 2.972 58 K HA 0.373 4.814 4.320 -0.058 -0.156 0.209 58 K C -0.805 175.718 176.600 -0.128 0.000 1.128 58 K CA -1.665 54.583 56.287 -0.066 0.000 1.024 58 K CB 0.062 32.539 32.500 -0.038 0.000 0.754 58 K HN -0.453 7.579 8.250 -0.043 0.192 0.454 59 L N -1.679 119.447 121.223 -0.161 0.000 2.191 59 L HA -0.419 3.722 4.340 -0.332 0.000 0.212 59 L C 0.944 177.653 176.870 -0.269 0.000 1.103 59 L CA 3.231 57.912 54.840 -0.265 0.000 0.769 59 L CB -0.473 41.422 42.059 -0.273 0.000 0.908 59 L HN -0.089 8.064 8.230 -0.128 0.000 0.438 60 D N -4.495 115.807 120.400 -0.163 0.000 2.348 60 D HA -0.219 4.356 4.640 -0.109 0.000 0.216 60 D C 0.906 177.149 176.300 -0.095 0.000 0.970 60 D CA 1.962 55.900 54.000 -0.104 0.000 0.889 60 D CB -0.816 39.958 40.800 -0.044 0.000 0.912 60 D HN 0.295 8.543 8.370 -0.125 0.047 0.524 61 V N -0.649 119.198 119.914 -0.112 0.000 2.672 61 V HA -0.188 3.895 4.120 -0.061 0.000 0.242 61 V C 1.292 177.301 176.094 -0.142 0.000 1.059 61 V CA 1.622 63.869 62.300 -0.089 0.000 1.081 61 V CB 0.754 32.544 31.823 -0.054 0.000 0.752 61 V HN -0.438 7.468 8.190 -0.133 0.205 0.472 62 V N -0.828 118.932 119.914 -0.257 0.000 2.233 62 V HA -0.439 3.418 4.120 -0.438 0.000 0.247 62 V C -0.133 175.740 176.094 -0.369 0.000 1.050 62 V CA 3.665 65.682 62.300 -0.472 0.000 1.010 62 V CB 0.508 31.860 31.823 -0.785 0.000 0.637 62 V HN -0.280 7.760 8.190 -0.249 0.000 0.444 63 D N -4.079 116.137 120.400 -0.308 0.000 2.438 63 D HA 0.309 4.937 4.640 -0.020 0.000 0.257 63 D C -1.276 174.966 176.300 -0.097 0.000 1.148 63 D CA -3.039 50.888 54.000 -0.122 0.000 0.902 63 D CB 1.569 42.345 40.800 -0.039 0.000 1.062 63 D HN -0.408 7.753 8.370 -0.348 0.000 0.518 64 P HA 0.055 4.551 4.420 -0.039 -0.100 0.242 64 P C -0.502 176.798 177.300 -0.000 0.000 1.197 64 P CA 1.113 64.197 63.100 -0.028 0.000 0.765 64 P CB 0.269 31.959 31.700 -0.017 0.000 0.936 65 D N -1.573 118.835 120.400 0.014 0.000 2.224 65 D HA -0.121 4.533 4.640 0.024 0.000 0.205 65 D C 0.873 177.198 176.300 0.042 0.000 0.965 65 D CA 0.834 54.852 54.000 0.030 0.000 0.852 65 D CB 0.348 41.174 40.800 0.044 0.000 0.947 65 D HN -0.434 7.970 8.370 0.018 -0.024 0.494 66 G N -3.209 105.608 108.800 0.029 0.000 2.145 66 G HA2 -0.321 3.683 3.960 0.073 0.000 0.145 66 G HA3 -0.321 3.723 3.960 0.141 0.000 0.145 66 G C 0.097 175.043 174.900 0.077 0.000 1.017 66 G CA -0.361 44.790 45.100 0.085 0.000 0.682 66 G HN -0.432 7.991 8.290 -0.010 -0.139 0.504 67 N N 0.498 119.178 118.700 -0.033 0.000 2.258 67 N HA -0.055 4.745 4.740 0.100 0.000 0.183 67 N C -0.377 174.999 175.510 -0.223 0.000 1.029 67 N CA 1.862 54.923 53.050 0.018 0.000 0.857 67 N CB 0.754 39.360 38.487 0.197 0.000 1.008 67 N HN 0.354 9.141 8.380 -0.015 -0.416 0.433 68 L N 1.789 122.769 121.223 -0.406 0.000 2.456 68 L HA -0.132 3.991 4.340 -0.362 0.000 0.277 68 L C -1.297 175.100 176.870 -0.787 0.000 1.124 68 L CA 0.461 54.967 54.840 -0.557 0.000 0.880 68 L CB -1.311 40.268 42.059 -0.800 0.000 1.192 68 L HN -0.621 7.574 8.230 -0.294 -0.141 0.463 69 H N 2.556 121.568 119.070 -0.096 0.000 2.942 69 H HA 0.242 4.696 4.556 -0.169 0.000 0.316 69 H C -1.073 174.272 175.328 0.029 0.000 1.323 69 H CA -2.025 53.969 56.048 -0.088 0.000 1.144 69 H CB 3.132 32.853 29.762 -0.068 0.000 1.866 69 H HN -0.316 7.878 8.280 -0.144 0.000 0.545 70 H N -0.096 119.047 119.070 0.123 0.000 3.070 70 H HA -0.513 4.257 4.556 0.042 -0.188 0.313 70 H C 1.864 177.240 175.328 0.080 0.000 0.997 70 H CA 1.821 57.910 56.048 0.068 0.000 1.438 70 H CB -0.181 29.611 29.762 0.051 0.000 1.455 70 H HN 0.294 8.639 8.280 0.109 0.000 0.575 71 G N 6.036 114.950 108.800 0.190 0.000 2.212 71 G HA2 -0.487 3.584 3.960 0.185 0.000 0.267 71 G HA3 -0.487 3.568 3.960 0.157 0.000 0.267 71 G C -0.771 174.219 174.900 0.150 0.000 1.002 71 G CA 0.803 46.003 45.100 0.167 0.000 0.729 71 G HN 0.772 9.055 8.290 0.165 0.106 0.517 72 N N -1.028 117.757 118.700 0.141 0.000 2.351 72 N HA 0.181 4.998 4.740 0.127 0.000 0.254 72 N C -0.185 175.391 175.510 0.109 0.000 1.241 72 N CA -1.219 51.912 53.050 0.134 0.000 0.883 72 N CB 1.061 39.657 38.487 0.182 0.000 1.202 72 N HN -0.357 8.062 8.380 0.145 0.048 0.512 73 A N 0.071 122.949 122.820 0.096 0.000 2.178 73 A HA -0.324 4.058 4.320 0.104 0.000 0.218 73 A C 1.007 178.693 177.584 0.170 0.000 1.157 73 A CA 2.525 54.635 52.037 0.121 0.000 0.689 73 A CB -0.303 18.759 19.000 0.104 0.000 0.787 73 A HN 0.510 8.662 8.150 0.095 0.055 0.465 74 K N -2.345 118.133 120.400 0.130 0.000 2.002 74 K HA -0.379 4.007 4.320 0.110 0.000 0.209 74 K C 1.750 178.418 176.600 0.114 0.000 1.048 74 K CA 4.207 60.561 56.287 0.111 0.000 0.930 74 K CB -0.407 32.147 32.500 0.089 0.000 0.714 74 K HN 0.033 8.267 8.250 0.117 0.086 0.438 75 D N -0.757 119.718 120.400 0.124 0.000 2.123 75 D HA -0.282 4.412 4.640 0.090 0.000 0.196 75 D C 2.148 178.537 176.300 0.147 0.000 0.992 75 D CA 3.095 57.167 54.000 0.120 0.000 0.833 75 D CB -0.537 40.340 40.800 0.128 0.000 0.954 75 D HN -0.552 7.894 8.370 0.126 0.000 0.455 76 F N 0.122 120.073 119.950 0.002 0.000 2.186 76 F HA -0.375 4.159 4.527 0.011 0.000 0.299 76 F C 0.564 176.360 175.800 -0.006 0.000 1.090 76 F CA 2.814 60.795 58.000 -0.031 0.000 1.307 76 F CB 0.052 38.973 39.000 -0.131 0.000 1.019 76 F HN -0.974 7.380 8.300 0.264 0.105 0.489 77 A N -1.165 121.654 122.820 -0.002 0.000 1.873 77 A HA -0.366 3.850 4.320 -0.175 0.000 0.215 77 A C 1.808 179.388 177.584 -0.007 0.000 1.186 77 A CA 2.572 54.584 52.037 -0.040 0.000 0.616 77 A CB 0.072 19.125 19.000 0.089 0.000 0.823 77 A HN 0.197 8.337 8.150 0.158 0.104 0.442 78 M N -2.225 117.390 119.600 0.026 0.000 2.108 78 M HA -0.196 4.518 4.480 0.011 -0.228 0.261 78 M C 2.526 178.831 176.300 0.007 0.000 1.066 78 M CA 2.969 58.281 55.300 0.020 0.000 1.107 78 M CB -0.356 32.262 32.600 0.031 0.000 1.356 78 M HN 0.108 8.359 8.290 0.051 0.070 0.406 79 K N -4.603 115.807 120.400 0.017 0.000 2.525 79 K HA -0.073 4.228 4.320 -0.032 0.000 0.192 79 K C 0.462 177.009 176.600 -0.089 0.000 1.029 79 K CA 0.978 57.257 56.287 -0.013 0.000 1.029 79 K CB -0.460 32.050 32.500 0.016 0.000 0.814 79 K HN -0.295 7.962 8.250 0.032 0.012 0.503 80 H N -3.026 115.928 119.070 -0.193 0.000 2.249 80 H HA 0.121 4.575 4.556 -0.169 0.000 0.261 80 H C 0.781 176.045 175.328 -0.108 0.000 0.976 80 H CA 1.027 56.957 56.048 -0.196 0.000 1.322 80 H CB 4.050 33.608 29.762 -0.339 0.000 1.418 80 H HN -0.140 7.963 8.280 0.046 0.205 0.561 81 G N -1.267 107.566 108.800 0.055 0.000 4.529 81 G HA2 0.024 3.981 3.960 -0.005 0.000 0.230 81 G HA3 0.024 4.014 3.960 0.051 0.000 0.230 81 G C -2.712 172.201 174.900 0.022 0.000 3.287 81 G CA 0.728 45.845 45.100 0.029 0.000 0.646 81 G HN 0.174 8.500 8.290 0.060 0.000 0.205 82 A N -1.825 120.994 122.820 -0.002 0.000 2.569 82 A HA 0.532 4.784 4.320 -0.114 0.000 0.290 82 A C -2.883 174.674 177.584 -0.045 0.000 1.136 82 A CA -0.810 51.207 52.037 -0.034 0.000 0.710 82 A CB 2.537 21.567 19.000 0.049 0.000 1.303 82 A HN -0.742 7.406 8.150 -0.003 0.000 0.413 83 D N -1.794 118.566 120.400 -0.068 0.000 2.585 83 D HA 0.367 4.994 4.640 -0.022 0.000 0.254 83 D C 0.513 176.801 176.300 -0.021 0.000 1.067 83 D CA -0.984 52.990 54.000 -0.042 0.000 1.090 83 D CB 2.137 42.903 40.800 -0.057 0.000 1.408 83 D HN 0.009 8.316 8.370 -0.105 0.000 0.554 84 E N 0.066 120.262 120.200 -0.006 0.000 2.284 84 E HA -0.449 3.917 4.350 0.027 0.000 0.200 84 E C 0.558 177.166 176.600 0.014 0.000 1.008 84 E CA 3.574 59.981 56.400 0.012 0.000 0.829 84 E CB 0.063 29.769 29.700 0.010 0.000 0.744 84 E HN 0.687 9.042 8.360 -0.008 0.000 0.491 85 T N -0.406 114.143 114.554 -0.007 0.000 2.684 85 T HA -0.202 4.159 4.350 0.018 0.000 0.253 85 T C 1.588 176.304 174.700 0.026 0.000 1.057 85 T CA 3.664 65.763 62.100 -0.001 0.000 1.162 85 T CB -0.328 68.520 68.868 -0.034 0.000 0.868 85 T HN -0.148 8.020 8.240 -0.029 0.054 0.409 86 M N 1.146 120.727 119.600 -0.031 0.000 2.089 86 M HA -0.439 4.148 4.480 0.178 0.000 0.257 86 M C 1.718 178.143 176.300 0.209 0.000 1.071 86 M CA 4.437 59.762 55.300 0.043 0.000 1.096 86 M CB -0.247 32.189 32.600 -0.274 0.000 1.330 86 M HN -0.273 7.950 8.290 -0.111 0.000 0.403 87 A N -5.160 117.731 122.820 0.118 0.000 2.015 87 A HA -0.248 4.177 4.320 0.177 0.000 0.219 87 A C 1.706 179.357 177.584 0.111 0.000 1.163 87 A CA 2.672 54.787 52.037 0.129 0.000 0.646 87 A CB -0.591 18.460 19.000 0.084 0.000 0.806 87 A HN 0.438 8.499 8.150 0.052 0.121 0.448 88 Q N -1.418 118.434 119.800 0.087 0.000 2.204 88 Q HA -0.135 4.226 4.340 0.034 0.000 0.198 88 Q C 2.091 178.129 176.000 0.063 0.000 0.946 88 Q CA 2.101 57.938 55.803 0.057 0.000 0.859 88 Q CB -0.428 28.338 28.738 0.046 0.000 0.946 88 Q HN -0.473 7.692 8.270 0.083 0.155 0.474 89 Q N 0.191 120.061 119.800 0.118 0.000 2.077 89 Q HA -0.360 4.029 4.340 0.082 0.000 0.206 89 Q C 2.807 178.856 176.000 0.082 0.000 0.989 89 Q CA 3.686 59.566 55.803 0.128 0.000 0.853 89 Q CB -0.077 28.818 28.738 0.261 0.000 0.907 89 Q HN 0.260 8.536 8.270 0.139 0.077 0.418 90 L N -2.441 118.873 121.223 0.152 0.000 2.056 90 L HA -0.287 4.104 4.340 0.083 0.000 0.207 90 L C 1.977 178.945 176.870 0.163 0.000 1.078 90 L CA 2.671 57.627 54.840 0.194 0.000 0.749 90 L CB -0.409 41.845 42.059 0.326 0.000 0.901 90 L HN -0.472 7.893 8.230 0.225 0.000 0.433 91 V N 0.408 120.344 119.914 0.038 0.000 2.324 91 V HA -0.596 3.425 4.120 -0.166 0.000 0.250 91 V C 1.552 177.453 176.094 -0.322 0.000 1.060 91 V CA 4.600 66.775 62.300 -0.209 0.000 1.042 91 V CB -0.102 31.569 31.823 -0.253 0.000 0.650 91 V HN -0.668 7.558 8.190 0.060 0.000 0.450 92 D N -1.143 119.178 120.400 -0.131 0.000 2.224 92 D HA -0.183 4.443 4.640 -0.023 0.000 0.205 92 D C 2.575 178.862 176.300 -0.023 0.000 0.965 92 D CA 3.555 57.527 54.000 -0.046 0.000 0.852 92 D CB 0.224 41.023 40.800 -0.001 0.000 0.947 92 D HN -0.007 8.239 8.370 -0.066 0.085 0.494 93 I N -0.457 120.055 120.570 -0.096 0.000 2.179 93 I HA -0.471 3.590 4.170 -0.182 0.000 0.242 93 I C 1.491 177.607 176.117 -0.003 0.000 1.088 93 I CA 4.236 65.397 61.300 -0.231 0.000 1.357 93 I CB -0.015 37.495 38.000 -0.817 0.000 1.051 93 I HN -0.399 7.632 8.210 -0.090 0.125 0.409 94 I N 1.283 121.992 120.570 0.231 0.000 2.286 94 I HA -0.505 3.922 4.170 0.428 0.000 0.245 94 I C 0.996 177.302 176.117 0.315 0.000 1.104 94 I CA 2.781 64.307 61.300 0.376 0.000 1.397 94 I CB 0.278 38.528 38.000 0.416 0.000 1.072 94 I HN -0.370 7.964 8.210 0.206 0.000 0.417 95 H N -1.410 117.727 119.070 0.111 0.000 2.489 95 H HA -0.145 4.665 4.556 0.066 -0.215 0.293 95 H C 2.239 177.596 175.328 0.048 0.000 1.066 95 H CA 1.802 57.892 56.048 0.070 0.000 1.305 95 H CB 0.026 29.824 29.762 0.060 0.000 1.386 95 H HN 0.451 8.735 8.280 0.188 0.109 0.551 96 G N -0.978 107.919 108.800 0.161 0.000 2.454 96 G HA2 -0.237 3.769 3.960 0.076 0.000 0.214 96 G HA3 -0.237 3.787 3.960 0.046 -0.037 0.214 96 G C 0.644 175.588 174.900 0.073 0.000 1.217 96 G CA 1.440 46.589 45.100 0.082 0.000 0.799 96 G HN -0.162 7.998 8.290 0.148 0.219 0.538 97 c N 2.461 121.111 118.600 0.084 0.000 2.425 97 c HA -0.213 4.391 4.570 0.056 0.000 0.277 97 c C 2.243 176.385 174.090 0.088 0.000 1.280 97 c CA 2.307 58.687 56.329 0.086 0.000 1.744 97 c CB -1.896 40.693 42.510 0.132 0.000 1.989 97 c HN 0.270 8.447 8.230 0.093 0.109 0.491 98 E N -1.373 118.890 120.200 0.105 0.000 2.150 98 E HA -0.416 3.979 4.350 0.076 0.000 0.193 98 E C 1.398 178.024 176.600 0.044 0.000 0.985 98 E CA 2.755 59.202 56.400 0.078 0.000 0.814 98 E CB -0.740 29.011 29.700 0.086 0.000 0.752 98 E HN 0.446 8.874 8.360 0.139 0.015 0.466 99 K N -2.308 118.116 120.400 0.041 0.000 2.128 99 K HA -0.079 4.249 4.320 0.013 0.000 0.202 99 K C 1.627 178.240 176.600 0.021 0.000 1.050 99 K CA 1.201 57.502 56.287 0.023 0.000 0.966 99 K CB 0.113 32.625 32.500 0.020 0.000 0.759 99 K HN -0.713 7.544 8.250 0.058 0.028 0.454 100 S N -1.361 114.355 115.700 0.026 0.000 2.507 100 S HA -0.177 4.301 4.470 0.013 0.000 0.235 100 S C 0.039 174.650 174.600 0.018 0.000 0.988 100 S CA 1.263 59.474 58.200 0.019 0.000 0.944 100 S CB 0.377 63.588 63.200 0.018 0.000 0.762 100 S HN -0.444 7.887 8.310 0.035 0.000 0.526 101 A N 2.262 125.097 122.820 0.025 0.000 2.483 101 A HA 0.094 4.429 4.320 0.025 0.000 0.238 101 A C -1.532 176.060 177.584 0.013 0.000 1.070 101 A CA -1.445 50.606 52.037 0.023 0.000 0.770 101 A CB -0.573 18.444 19.000 0.029 0.000 1.008 101 A HN -0.750 7.256 8.150 0.031 0.163 0.497 102 P HA 0.210 4.632 4.420 0.003 0.000 0.273 102 P C -1.912 175.390 177.300 0.003 0.000 1.250 102 P CA -1.819 61.283 63.100 0.004 0.000 0.793 102 P CB -0.872 30.830 31.700 0.002 0.000 1.011 103 P HA 0.043 4.463 4.420 -0.000 0.000 0.256 103 P C -1.437 175.862 177.300 -0.001 0.000 1.688 103 P CA 0.010 63.109 63.100 -0.000 0.000 1.162 103 P CB -1.309 30.390 31.700 -0.001 0.000 1.870 104 N N 3.666 122.366 118.700 -0.000 0.000 2.629 104 N HA 0.015 4.753 4.740 -0.002 0.000 0.277 104 N C -2.342 173.168 175.510 -0.001 0.000 1.188 104 N CA -0.001 53.048 53.050 -0.001 0.000 0.835 104 N CB 2.330 40.817 38.487 -0.001 0.000 1.420 104 N HN -0.330 8.022 8.380 0.001 0.029 0.542 105 D N 3.863 124.261 120.400 -0.002 0.000 2.454 105 D HA 0.217 4.855 4.640 -0.002 0.000 0.225 105 D C -1.636 174.662 176.300 -0.004 0.000 1.081 105 D CA -0.415 53.583 54.000 -0.003 0.000 0.864 105 D CB 0.299 41.096 40.800 -0.005 0.000 1.040 105 D HN 0.106 8.474 8.370 -0.003 0.000 0.517 106 D N 2.569 122.967 120.400 -0.004 0.000 2.579 106 D HA 0.105 4.742 4.640 -0.005 0.000 0.257 106 D C -0.601 175.696 176.300 -0.006 0.000 1.176 106 D CA -1.644 52.353 54.000 -0.005 0.000 0.914 106 D CB 2.353 43.149 40.800 -0.006 0.000 1.431 106 D HN 0.034 8.402 8.370 -0.003 0.000 0.454 107 K N 0.524 120.920 120.400 -0.007 0.000 2.186 107 K HA 0.002 4.318 4.320 -0.007 0.000 0.202 107 K C 0.329 176.922 176.600 -0.010 0.000 1.052 107 K CA 1.865 58.147 56.287 -0.007 0.000 0.965 107 K CB 0.289 32.786 32.500 -0.006 0.000 0.746 107 K HN 0.370 8.616 8.250 -0.007 0.000 0.457 108 c N -2.577 116.014 118.600 -0.013 0.000 2.478 108 c HA 0.253 4.808 4.570 -0.025 0.000 0.397 108 c C 1.438 175.514 174.090 -0.024 0.000 1.360 108 c CA 0.605 56.921 56.329 -0.022 0.000 2.191 108 c CB 1.774 44.270 42.510 -0.023 0.000 2.654 108 c HN 0.330 8.958 8.230 -0.012 -0.405 0.548 109 M N 1.079 120.669 119.600 -0.017 0.000 2.156 109 M HA -0.261 4.207 4.480 -0.020 0.000 0.264 109 M C 1.943 178.239 176.300 -0.008 0.000 1.067 109 M CA 0.943 56.235 55.300 -0.014 0.000 1.131 109 M CB -1.421 31.173 32.600 -0.010 0.000 1.368 109 M HN 0.449 9.141 8.290 -0.013 -0.409 0.416 110 K N -0.753 119.645 120.400 -0.003 0.000 2.026 110 K HA -0.293 4.033 4.320 0.010 0.000 0.208 110 K C 2.376 178.983 176.600 0.012 0.000 1.048 110 K CA 4.136 60.426 56.287 0.006 0.000 0.929 110 K CB -0.398 32.105 32.500 0.005 0.000 0.713 110 K HN 0.004 8.251 8.250 -0.005 0.000 0.439 111 T N 2.060 116.616 114.554 0.002 0.000 2.653 111 T HA -0.393 3.967 4.350 0.017 0.000 0.268 111 T C 2.253 176.948 174.700 -0.008 0.000 1.035 111 T CA 4.645 66.745 62.100 -0.000 0.000 1.154 111 T CB -0.307 68.552 68.868 -0.016 0.000 0.862 111 T HN -0.155 8.083 8.240 -0.003 0.000 0.441 112 I N 1.319 121.872 120.570 -0.029 0.000 2.179 112 I HA -0.599 3.514 4.170 -0.094 0.000 0.242 112 I C 1.559 177.694 176.117 0.029 0.000 1.088 112 I CA 4.524 65.802 61.300 -0.037 0.000 1.357 112 I CB -0.356 37.616 38.000 -0.046 0.000 1.051 112 I HN -0.508 7.603 8.210 -0.030 0.080 0.409 113 D N 0.323 120.742 120.400 0.032 0.000 2.087 113 D HA -0.267 4.402 4.640 0.047 0.000 0.192 113 D C 2.770 179.119 176.300 0.081 0.000 0.993 113 D CA 3.631 57.659 54.000 0.048 0.000 0.828 113 D CB -0.531 40.288 40.800 0.031 0.000 0.968 113 D HN -0.301 8.079 8.370 0.017 0.000 0.448 114 V N -0.339 119.626 119.914 0.086 0.000 2.407 114 V HA -0.408 3.789 4.120 0.128 0.000 0.248 114 V C 2.254 178.468 176.094 0.200 0.000 1.055 114 V CA 3.805 66.183 62.300 0.130 0.000 1.049 114 V CB -0.937 30.953 31.823 0.112 0.000 0.662 114 V HN 0.063 8.291 8.190 0.062 0.000 0.455 115 A N 0.462 123.384 122.820 0.170 0.000 1.898 115 A HA -0.351 4.127 4.320 0.262 0.000 0.216 115 A C 1.777 179.579 177.584 0.363 0.000 1.181 115 A CA 3.261 55.438 52.037 0.234 0.000 0.620 115 A CB -0.444 18.600 19.000 0.073 0.000 0.819 115 A HN 0.261 8.474 8.150 0.105 0.000 0.442 116 M N -3.193 116.585 119.600 0.297 0.000 2.200 116 M HA -0.327 4.324 4.480 0.285 0.000 0.265 116 M C 1.551 177.944 176.300 0.155 0.000 1.066 116 M CA 3.633 59.078 55.300 0.242 0.000 1.127 116 M CB -0.323 32.372 32.600 0.158 0.000 1.379 116 M HN -0.070 8.343 8.290 0.206 0.000 0.420 117 c N 0.301 118.988 118.600 0.145 0.000 2.413 117 c HA -0.418 4.179 4.570 0.046 0.000 0.276 117 c C 1.686 175.857 174.090 0.135 0.000 1.236 117 c CA 4.294 60.684 56.329 0.101 0.000 1.735 117 c CB -2.117 40.447 42.510 0.089 0.000 2.031 117 c HN 0.275 8.594 8.230 0.148 0.000 0.474 118 F N 1.791 121.790 119.950 0.083 0.000 2.065 118 F HA -0.461 4.104 4.527 0.065 0.000 0.298 118 F C 1.721 177.568 175.800 0.079 0.000 1.112 118 F CA 3.782 61.836 58.000 0.090 0.000 1.212 118 F CB 0.055 39.138 39.000 0.138 0.000 0.975 118 F HN 0.232 8.651 8.300 0.376 0.107 0.476 119 K N -1.833 118.807 120.400 0.401 0.000 2.103 119 K HA -0.422 4.091 4.320 0.321 0.000 0.207 119 K C 2.537 179.219 176.600 0.137 0.000 1.048 119 K CA 3.100 59.536 56.287 0.250 0.000 0.930 119 K CB -0.210 32.361 32.500 0.119 0.000 0.716 119 K HN -0.639 7.874 8.250 0.438 0.000 0.444 120 K N -2.079 118.350 120.400 0.048 0.000 2.032 120 K HA -0.255 3.973 4.320 -0.154 0.000 0.209 120 K C 3.053 179.621 176.600 -0.053 0.000 1.048 120 K CA 2.672 58.914 56.287 -0.073 0.000 0.927 120 K CB -0.428 32.004 32.500 -0.113 0.000 0.712 120 K HN -0.477 7.709 8.250 0.062 0.102 0.441 121 E N -1.252 118.905 120.200 -0.071 0.000 2.347 121 E HA -0.168 4.128 4.350 -0.091 0.000 0.196 121 E C 2.683 179.196 176.600 -0.145 0.000 1.008 121 E CA 1.905 58.228 56.400 -0.127 0.000 0.852 121 E CB -0.557 29.013 29.700 -0.218 0.000 0.783 121 E HN -0.274 7.967 8.360 -0.065 0.080 0.505 122 I N 0.572 121.079 120.570 -0.104 0.000 2.423 122 I HA -0.529 3.475 4.170 -0.276 0.000 0.254 122 I C 1.119 177.193 176.117 -0.071 0.000 1.151 122 I CA 3.433 64.653 61.300 -0.133 0.000 1.421 122 I CB -0.778 37.194 38.000 -0.046 0.000 1.079 122 I HN -0.235 7.807 8.210 -0.043 0.142 0.431 123 H N -1.565 117.436 119.070 -0.115 0.000 2.352 123 H HA -0.353 4.161 4.556 -0.070 0.000 0.299 123 H C 2.272 177.554 175.328 -0.077 0.000 1.097 123 H CA 3.188 59.188 56.048 -0.080 0.000 1.311 123 H CB 0.286 30.014 29.762 -0.057 0.000 1.377 123 H HN -0.354 7.991 8.280 0.330 0.133 0.504 124 K N -1.363 119.059 120.400 0.037 0.000 2.366 124 K HA -0.113 4.228 4.320 0.036 0.000 0.198 124 K C 0.682 177.283 176.600 0.001 0.000 1.044 124 K CA 1.538 57.832 56.287 0.012 0.000 0.973 124 K CB -1.104 31.391 32.500 -0.008 0.000 0.767 124 K HN -0.081 8.022 8.250 0.004 0.149 0.475 125 L N -2.360 118.826 121.223 -0.062 0.000 2.083 125 L HA -0.250 4.132 4.340 0.070 0.000 0.209 125 L C 0.039 176.986 176.870 0.129 0.000 1.083 125 L CA 1.409 56.225 54.840 -0.040 0.000 0.752 125 L CB 0.106 41.890 42.059 -0.459 0.000 0.899 125 L HN -0.637 7.386 8.230 -0.119 0.135 0.433 126 N N -6.290 112.442 118.700 0.053 0.000 2.782 126 N HA -0.333 4.437 4.740 0.051 0.000 0.251 126 N C -1.195 174.460 175.510 0.241 0.000 1.101 126 N CA 0.877 53.995 53.050 0.113 0.000 0.764 126 N CB -1.397 37.158 38.487 0.113 0.000 1.122 126 N HN -0.473 7.884 8.380 -0.038 0.000 0.561 127 W N -3.348 117.951 121.300 -0.002 0.000 3.429 127 W HA 0.384 5.043 4.660 -0.002 0.000 0.355 127 W C -2.478 174.045 176.519 0.008 0.000 1.131 127 W CA -1.006 56.341 57.345 0.003 0.000 1.031 127 W CB 0.761 30.227 29.460 0.009 0.000 1.534 127 W HN -0.590 7.494 8.180 -0.042 0.071 0.605 128 V N 1.962 121.997 119.914 0.203 0.000 2.445 128 V HA 0.314 4.321 4.120 -0.189 0.000 0.283 128 V C -2.247 173.873 176.094 0.043 0.000 1.014 128 V CA -3.925 58.370 62.300 -0.009 0.000 0.852 128 V CB 2.150 34.008 31.823 0.059 0.000 1.021 128 V HN -0.117 8.462 8.190 0.649 0.000 0.435 129 P HA 0.094 4.654 4.420 0.234 0.000 0.271 129 P C -1.132 176.202 177.300 0.056 0.000 1.216 129 P CA -0.791 62.240 63.100 -0.116 0.000 0.776 129 P CB 0.819 32.350 31.700 -0.280 0.000 0.881 130 N N 1.694 120.474 118.700 0.134 0.000 2.344 130 N HA -0.176 4.620 4.740 0.092 0.000 0.236 130 N C 1.739 177.270 175.510 0.034 0.000 1.279 130 N CA 0.068 53.174 53.050 0.092 0.000 0.882 130 N CB 0.584 39.135 38.487 0.105 0.000 1.110 130 N HN 0.097 8.609 8.380 0.220 0.000 0.436 131 M N 0.466 120.070 119.600 0.006 0.000 2.106 131 M HA -0.411 3.981 4.480 -0.148 0.000 0.259 131 M C 1.183 177.414 176.300 -0.115 0.000 1.068 131 M CA 4.139 59.376 55.300 -0.105 0.000 1.100 131 M CB -0.935 31.598 32.600 -0.111 0.000 1.351 131 M HN 0.417 8.726 8.290 0.032 0.000 0.404 132 D N -0.893 119.532 120.400 0.041 0.000 2.108 132 D HA -0.314 4.592 4.640 0.444 0.000 0.190 132 D C 2.544 178.937 176.300 0.156 0.000 0.995 132 D CA 3.117 57.209 54.000 0.154 0.000 0.834 132 D CB -1.446 39.273 40.800 -0.136 0.000 0.967 132 D HN 0.230 8.640 8.370 0.058 -0.005 0.446 133 L N -0.927 120.325 121.223 0.047 0.000 2.081 133 L HA -0.277 4.144 4.340 0.133 0.000 0.212 133 L C 2.268 179.164 176.870 0.044 0.000 1.080 133 L CA 2.711 57.607 54.840 0.093 0.000 0.754 133 L CB -0.501 41.641 42.059 0.137 0.000 0.893 133 L HN -0.074 8.165 8.230 0.015 0.000 0.433 134 V N -0.491 119.394 119.914 -0.048 0.000 2.239 134 V HA -0.452 3.547 4.120 -0.202 0.000 0.242 134 V C 1.774 177.645 176.094 -0.372 0.000 1.038 134 V CA 4.825 67.013 62.300 -0.187 0.000 1.002 134 V CB -0.064 31.717 31.823 -0.070 0.000 0.641 134 V HN -0.143 8.007 8.190 -0.041 0.015 0.449 135 I N -1.601 118.688 120.570 -0.468 0.000 2.315 135 I HA -0.452 3.259 4.170 -0.765 0.000 0.248 135 I C 2.117 178.123 176.117 -0.184 0.000 1.117 135 I CA 3.859 64.803 61.300 -0.592 0.000 1.404 135 I CB -0.489 36.949 38.000 -0.936 0.000 1.071 135 I HN -0.069 7.876 8.210 -0.441 0.000 0.419 136 G N -1.976 106.799 108.800 -0.043 0.000 2.448 136 G HA2 -0.344 3.391 3.960 -0.375 0.000 0.219 136 G HA3 -0.344 3.536 3.960 -0.133 0.000 0.219 136 G C 0.805 175.617 174.900 -0.146 0.000 1.127 136 G CA 2.046 47.035 45.100 -0.186 0.000 0.766 136 G HN 0.517 8.846 8.290 0.065 0.000 0.552 137 E N 1.953 122.085 120.200 -0.114 0.000 2.028 137 E HA -0.256 4.091 4.350 -0.006 0.000 0.190 137 E C 1.775 178.315 176.600 -0.100 0.000 0.984 137 E CA 2.207 58.557 56.400 -0.083 0.000 0.800 137 E CB -0.255 29.396 29.700 -0.082 0.000 0.758 137 E HN -0.717 7.427 8.360 -0.144 0.130 0.448 138 V N 0.980 120.778 119.914 -0.193 0.000 2.282 138 V HA -0.444 3.652 4.120 -0.041 0.000 0.249 138 V C 1.836 177.910 176.094 -0.033 0.000 1.057 138 V CA 3.837 66.084 62.300 -0.088 0.000 1.032 138 V CB -0.344 31.441 31.823 -0.064 0.000 0.645 138 V HN -0.875 7.111 8.190 -0.340 0.000 0.447 139 L N -2.531 118.658 121.223 -0.057 0.000 2.021 139 L HA -0.356 3.972 4.340 -0.020 0.000 0.215 139 L C 1.320 178.179 176.870 -0.018 0.000 1.074 139 L CA 3.046 57.855 54.840 -0.051 0.000 0.760 139 L CB -0.951 41.031 42.059 -0.128 0.000 0.889 139 L HN -0.481 7.696 8.230 -0.089 0.000 0.433 140 A N -5.130 117.675 122.820 -0.026 0.000 2.015 140 A HA -0.277 4.093 4.320 0.082 0.000 0.219 140 A C 1.893 179.524 177.584 0.079 0.000 1.163 140 A CA 2.523 54.586 52.037 0.044 0.000 0.646 140 A CB 0.053 19.069 19.000 0.026 0.000 0.806 140 A HN -0.606 7.410 8.150 -0.064 0.096 0.448 141 E N -1.790 118.443 120.200 0.055 0.000 2.251 141 E HA 0.085 4.472 4.350 0.061 0.000 0.194 141 E C 0.756 177.351 176.600 -0.008 0.000 0.964 141 E CA -0.016 56.418 56.400 0.057 0.000 0.868 141 E CB 0.823 30.603 29.700 0.132 0.000 0.828 141 E HN -0.631 7.636 8.360 0.041 0.117 0.481 142 V N 0.000 119.913 119.914 -0.002 0.000 2.409 142 V HA 0.000 4.111 4.120 -0.014 0.000 0.244 142 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 142 V CB 0.000 31.827 31.823 0.006 0.000 1.184 142 V HN 0.000 8.199 8.190 0.015 0.000 0.556