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 1jw3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGFEFFDVT ADAGFWAYGH DLEEVFENAA LAMFEVMTDT SLVEAAEERR DATA SEQUENCE VEITSEDRVS LLYDWLDELL FIHDTEFILF SKFKVKIDEK DDGLHLTGTA DATA SEQUENCE MGEEIKEGHE RRDEVKAVTF HMMEILDEDG LIKARVILDL 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 0.744 121.193 120.400 0.081 0.000 2.001 2 K HA -0.088 4.394 4.320 0.270 0.000 0.208 2 K C 0.879 177.648 176.600 0.283 0.000 1.048 2 K CA 0.532 56.964 56.287 0.241 0.000 0.932 2 K CB 0.228 32.880 32.500 0.254 0.000 0.715 2 K HN 0.079 8.349 8.250 0.033 0.000 0.437 3 G N -1.610 107.248 108.800 0.097 0.000 2.168 3 G HA2 -0.217 3.577 3.960 -0.277 0.000 0.263 3 G HA3 -0.217 3.841 3.960 0.163 0.000 0.263 3 G C -2.297 172.861 174.900 0.430 0.000 0.977 3 G CA 0.382 45.538 45.100 0.094 0.000 0.659 3 G HN 0.078 8.343 8.290 -0.042 0.000 0.533 4 F N -3.327 116.736 119.950 0.188 0.000 2.581 4 F HA 1.122 6.181 4.527 0.404 -0.289 0.311 4 F C -2.420 173.547 175.800 0.278 0.000 1.113 4 F CA -3.104 55.071 58.000 0.291 0.000 0.935 4 F CB 3.500 42.629 39.000 0.214 0.000 1.232 4 F HN -0.815 7.655 8.300 0.396 0.068 0.445 5 E N 2.300 122.543 120.200 0.071 0.000 2.291 5 E HA 0.418 4.413 4.350 -0.591 0.000 0.276 5 E C -2.170 174.398 176.600 -0.053 0.000 0.896 5 E CA -1.477 54.804 56.400 -0.197 0.000 0.774 5 E CB 3.073 32.712 29.700 -0.101 0.000 1.227 5 E HN 0.612 9.101 8.360 0.405 0.114 0.413 6 F N -0.176 119.656 119.950 -0.196 0.000 2.492 6 F HA 0.700 4.954 4.527 -0.679 -0.134 0.327 6 F C -1.061 174.521 175.800 -0.364 0.000 1.079 6 F CA -2.390 55.377 58.000 -0.389 0.000 0.967 6 F CB 2.462 41.345 39.000 -0.195 0.000 1.169 6 F HN -0.025 7.705 8.300 -0.949 0.000 0.472 7 F N -0.907 119.052 119.950 0.015 0.000 2.470 7 F HA 0.380 4.835 4.527 -0.120 0.000 0.329 7 F C -0.380 175.424 175.800 0.007 0.000 1.072 7 F CA -2.201 55.767 58.000 -0.055 0.000 0.989 7 F CB 1.458 40.407 39.000 -0.085 0.000 1.193 7 F HN 0.002 7.425 8.300 -1.461 0.000 0.481 8 D N 1.118 121.651 120.400 0.223 0.000 2.393 8 D HA -0.028 4.698 4.640 0.144 0.000 0.232 8 D C -1.375 175.001 176.300 0.128 0.000 1.192 8 D CA -0.226 53.864 54.000 0.150 0.000 0.882 8 D CB -0.568 40.292 40.800 0.100 0.000 1.038 8 D HN 0.054 8.530 8.370 0.176 0.000 0.499 9 V N 2.251 122.242 119.914 0.128 0.000 2.732 9 V HA 0.126 4.285 4.120 0.065 0.000 0.310 9 V C -0.454 175.673 176.094 0.054 0.000 1.053 9 V CA -1.034 61.320 62.300 0.089 0.000 0.957 9 V CB 2.355 34.248 31.823 0.117 0.000 1.018 9 V HN -0.173 8.090 8.190 0.121 0.000 0.452 10 T N 6.506 121.083 114.554 0.038 0.000 2.727 10 T HA 0.003 4.371 4.350 0.030 0.000 0.298 10 T C -1.284 173.434 174.700 0.030 0.000 0.942 10 T CA 0.869 62.986 62.100 0.030 0.000 0.997 10 T CB -0.076 68.804 68.868 0.021 0.000 0.917 10 T HN 0.266 8.525 8.240 0.032 0.000 0.487 11 A N 5.223 128.062 122.820 0.031 0.000 2.422 11 A HA -0.273 4.064 4.320 0.028 0.000 0.209 11 A C -2.400 175.208 177.584 0.040 0.000 0.647 11 A CA 1.187 53.244 52.037 0.033 0.000 1.510 11 A CB -0.642 18.378 19.000 0.033 0.000 1.250 11 A HN 0.463 8.631 8.150 0.029 0.000 0.680 12 D N -2.672 117.757 120.400 0.048 0.000 2.450 12 D HA 0.767 5.596 4.640 0.048 -0.160 0.238 12 D C -1.900 174.421 176.300 0.035 0.000 1.020 12 D CA -1.659 52.374 54.000 0.055 0.000 1.010 12 D CB 3.384 44.239 40.800 0.092 0.000 1.342 12 D HN -0.325 7.987 8.370 0.049 0.087 0.530 13 A N -2.753 120.056 122.820 -0.019 0.000 2.429 13 A HA 0.370 4.662 4.320 -0.048 0.000 0.289 13 A C -1.695 175.651 177.584 -0.396 0.000 1.043 13 A CA -0.519 51.415 52.037 -0.173 0.000 0.722 13 A CB 2.767 21.606 19.000 -0.268 0.000 1.243 13 A HN 0.363 8.489 8.150 -0.004 0.023 0.415 14 G N 2.160 110.765 108.800 -0.326 0.000 2.461 14 G HA2 0.857 4.880 3.960 -0.352 0.000 0.323 14 G HA3 0.857 4.918 3.960 0.280 0.067 0.323 14 G C -2.535 171.664 174.900 -1.168 0.000 1.229 14 G CA -1.323 43.533 45.100 -0.406 0.000 0.941 14 G HN 0.176 8.454 8.290 -0.021 0.000 0.477 15 F N 1.380 121.169 119.950 -0.268 0.000 2.470 15 F HA 0.352 4.827 4.527 -0.254 -0.101 0.329 15 F C -1.376 174.475 175.800 0.084 0.000 1.072 15 F CA -2.361 55.564 58.000 -0.124 0.000 0.989 15 F CB 3.148 42.194 39.000 0.077 0.000 1.193 15 F HN 0.810 9.086 8.300 0.101 0.085 0.481 16 W N 0.455 121.824 121.300 0.115 0.000 2.529 16 W HA 0.754 5.721 4.660 0.116 -0.238 0.321 16 W C -0.989 175.661 176.519 0.219 0.000 1.047 16 W CA -1.232 56.194 57.345 0.135 0.000 1.216 16 W CB 3.246 32.780 29.460 0.125 0.000 1.357 16 W HN 1.031 9.345 8.180 0.447 0.134 0.489 17 A N 3.874 126.751 122.820 0.095 0.000 2.356 17 A HA 0.928 5.652 4.320 0.386 -0.172 0.323 17 A C -1.867 175.711 177.584 -0.010 0.000 1.119 17 A CA -2.273 49.855 52.037 0.151 0.000 0.790 17 A CB 3.741 22.766 19.000 0.042 0.000 1.273 17 A HN 1.068 8.975 8.150 -0.214 0.115 0.452 18 Y N -0.756 119.577 120.300 0.056 0.000 2.528 18 Y HA 0.886 5.593 4.550 -0.013 -0.165 0.335 18 Y C 0.696 176.609 175.900 0.021 0.000 1.093 18 Y CA -0.953 57.171 58.100 0.040 0.000 1.134 18 Y CB 4.408 42.937 38.460 0.114 0.000 1.253 18 Y HN 0.089 8.632 8.280 0.438 0.000 0.478 19 G N -0.852 108.039 108.800 0.153 0.000 3.008 19 G HA2 0.199 4.188 3.960 0.103 0.000 0.181 19 G HA3 0.199 4.166 3.960 0.012 0.000 0.181 19 G C -2.077 172.957 174.900 0.223 0.000 1.309 19 G CA -0.780 44.385 45.100 0.108 0.000 1.009 19 G HN 0.429 8.806 8.290 0.146 0.000 0.584 20 H N -4.220 114.887 119.070 0.062 0.000 1.989 20 H HA 0.020 4.617 4.556 0.068 0.000 0.131 20 H C -1.807 173.550 175.328 0.049 0.000 0.960 20 H CA 0.704 56.789 56.048 0.062 0.000 0.529 20 H CB 1.984 31.784 29.762 0.064 0.000 0.442 20 H HN 0.266 8.558 8.280 0.019 0.000 0.320 21 D N 0.983 121.065 120.400 -0.530 0.000 2.783 21 D HA 0.093 4.589 4.640 -0.240 0.000 0.306 21 D C -0.357 175.832 176.300 -0.186 0.000 1.633 21 D CA -0.294 53.446 54.000 -0.433 0.000 0.796 21 D CB 0.500 40.874 40.800 -0.711 0.000 1.230 21 D HN -0.246 7.906 8.370 -0.362 0.000 0.441 22 L N -2.914 118.252 121.223 -0.094 0.000 2.848 22 L HA -0.534 3.784 4.340 -0.037 0.000 0.400 22 L C 0.925 177.897 176.870 0.169 0.000 2.308 22 L CA 3.280 58.139 54.840 0.031 0.000 2.916 22 L CB -1.589 40.533 42.059 0.106 0.000 1.824 22 L HN 0.120 8.285 8.230 -0.108 0.000 0.807 23 E N -2.145 118.133 120.200 0.130 0.000 2.160 23 E HA -0.378 4.188 4.350 0.360 0.000 0.195 23 E C 1.475 178.170 176.600 0.158 0.000 0.991 23 E CA 3.243 59.750 56.400 0.178 0.000 0.810 23 E CB -0.393 29.313 29.700 0.009 0.000 0.742 23 E HN -0.176 8.101 8.360 0.009 0.088 0.466 24 E N -1.733 118.505 120.200 0.062 0.000 2.070 24 E HA -0.300 4.252 4.350 0.177 -0.095 0.197 24 E C 1.997 178.645 176.600 0.081 0.000 1.004 24 E CA 3.207 59.682 56.400 0.126 0.000 0.805 24 E CB -0.640 29.180 29.700 0.200 0.000 0.744 24 E HN 0.311 8.625 8.360 -0.042 0.020 0.451 25 V N -3.195 116.690 119.914 -0.049 0.000 2.295 25 V HA -0.317 3.929 4.120 -0.075 -0.171 0.246 25 V C 1.753 177.760 176.094 -0.146 0.000 1.049 25 V CA 3.047 65.239 62.300 -0.181 0.000 1.024 25 V CB -0.705 30.860 31.823 -0.429 0.000 0.648 25 V HN -0.829 7.312 8.190 -0.082 0.000 0.447 26 F N -0.323 119.656 119.950 0.050 0.000 2.069 26 F HA -0.458 4.243 4.527 0.290 0.000 0.298 26 F C 2.841 178.872 175.800 0.383 0.000 1.113 26 F CA 3.762 61.865 58.000 0.172 0.000 1.214 26 F CB -0.733 38.194 39.000 -0.121 0.000 0.978 26 F HN -0.890 7.278 8.300 -0.220 0.000 0.474 27 E N -2.338 118.099 120.200 0.395 0.000 2.150 27 E HA -0.417 4.386 4.350 0.754 0.000 0.193 27 E C 1.842 178.497 176.600 0.093 0.000 0.985 27 E CA 2.782 59.419 56.400 0.395 0.000 0.814 27 E CB -1.232 28.638 29.700 0.283 0.000 0.752 27 E HN -0.395 8.130 8.360 0.274 0.000 0.466 28 N N -0.452 118.291 118.700 0.071 0.000 2.309 28 N HA -0.270 4.442 4.740 -0.047 0.000 0.182 28 N C 1.685 177.107 175.510 -0.147 0.000 1.018 28 N CA 2.559 55.593 53.050 -0.027 0.000 0.876 28 N CB 0.087 38.611 38.487 0.062 0.000 0.972 28 N HN -0.417 7.939 8.380 0.123 0.098 0.434 29 A N -0.806 121.958 122.820 -0.094 0.000 1.902 29 A HA -0.321 3.934 4.320 -0.108 0.000 0.217 29 A C 1.076 178.438 177.584 -0.371 0.000 1.181 29 A CA 3.054 55.001 52.037 -0.150 0.000 0.623 29 A CB -0.703 18.273 19.000 -0.040 0.000 0.818 29 A HN -0.267 7.756 8.150 0.029 0.144 0.443 30 A N -1.719 120.759 122.820 -0.571 0.000 1.908 30 A HA -0.291 3.653 4.320 -0.627 0.000 0.218 30 A C 1.612 178.634 177.584 -0.938 0.000 1.181 30 A CA 2.750 54.272 52.037 -0.859 0.000 0.627 30 A CB -0.631 17.709 19.000 -1.100 0.000 0.818 30 A HN -0.593 7.310 8.150 -0.412 0.000 0.445 31 L N -3.465 117.054 121.223 -1.174 0.000 2.079 31 L HA -0.347 3.968 4.340 -0.040 0.000 0.210 31 L C 1.515 178.149 176.870 -0.394 0.000 1.081 31 L CA 3.400 57.955 54.840 -0.475 0.000 0.752 31 L CB -1.049 40.879 42.059 -0.218 0.000 0.896 31 L HN -0.714 6.755 8.230 -1.254 0.009 0.433 32 A N -1.220 121.296 122.820 -0.508 0.000 1.892 32 A HA -0.406 3.558 4.320 -0.593 0.000 0.218 32 A C 1.897 178.721 177.584 -1.267 0.000 1.188 32 A CA 3.047 54.604 52.037 -0.800 0.000 0.631 32 A CB -0.896 17.705 19.000 -0.665 0.000 0.822 32 A HN -0.613 7.150 8.150 -0.458 0.112 0.447 33 M N -1.741 117.335 119.600 -0.874 0.000 2.123 33 M HA -0.380 3.667 4.480 -0.722 0.000 0.263 33 M C 2.088 178.179 176.300 -0.349 0.000 1.069 33 M CA 3.793 58.728 55.300 -0.607 0.000 1.133 33 M CB 0.051 32.416 32.600 -0.392 0.000 1.356 33 M HN -0.695 7.194 8.290 -0.668 0.000 0.415 34 F N 0.456 120.251 119.950 -0.258 0.000 2.102 34 F HA -0.435 4.050 4.527 -0.070 0.000 0.298 34 F C 2.176 177.879 175.800 -0.161 0.000 1.105 34 F CA 3.902 61.826 58.000 -0.126 0.000 1.239 34 F CB -0.435 38.564 39.000 -0.001 0.000 0.991 34 F HN -0.163 8.051 8.300 -0.144 0.000 0.474 35 E N -2.996 117.192 120.200 -0.020 0.000 2.171 35 E HA -0.303 4.016 4.350 -0.052 0.000 0.197 35 E C 1.341 177.888 176.600 -0.088 0.000 0.997 35 E CA 3.068 59.407 56.400 -0.102 0.000 0.810 35 E CB 0.079 29.624 29.700 -0.258 0.000 0.738 35 E HN 0.360 8.555 8.360 -0.078 0.118 0.467 36 V N -4.259 115.575 119.914 -0.133 0.000 3.431 36 V HA -0.051 4.035 4.120 -0.056 0.000 0.253 36 V C 1.107 177.183 176.094 -0.030 0.000 1.184 36 V CA 2.331 64.588 62.300 -0.073 0.000 1.104 36 V CB 0.858 32.664 31.823 -0.029 0.000 0.799 36 V HN -0.923 7.002 8.190 -0.223 0.131 0.462 37 M N 0.516 120.089 119.600 -0.046 0.000 2.419 37 M HA 0.050 4.521 4.480 -0.014 0.000 0.264 37 M C -0.214 176.097 176.300 0.018 0.000 1.082 37 M CA 1.425 56.706 55.300 -0.032 0.000 1.119 37 M CB 0.750 33.268 32.600 -0.136 0.000 1.398 37 M HN 0.425 8.462 8.290 -0.084 0.203 0.453 38 T N -3.989 110.594 114.554 0.049 0.000 2.661 38 T HA 0.150 4.609 4.350 0.018 -0.099 0.305 38 T C -2.058 172.662 174.700 0.034 0.000 1.535 38 T CA -0.861 61.264 62.100 0.042 0.000 1.000 38 T CB 1.089 69.985 68.868 0.046 0.000 1.811 38 T HN -0.319 7.923 8.240 0.053 0.030 0.471 39 D N 0.128 120.532 120.400 0.007 0.000 2.404 39 D HA 0.389 5.036 4.640 0.011 0.000 0.267 39 D C 0.382 176.690 176.300 0.013 0.000 1.194 39 D CA -1.047 52.958 54.000 0.008 0.000 0.910 39 D CB 0.750 41.554 40.800 0.006 0.000 1.090 39 D HN 0.295 8.651 8.370 -0.023 0.000 0.511 40 T N 1.270 115.832 114.554 0.013 0.000 2.962 40 T HA -0.220 4.284 4.350 0.117 -0.084 0.270 40 T C 0.608 175.434 174.700 0.210 0.000 1.088 40 T CA 1.897 64.057 62.100 0.100 0.000 1.127 40 T CB 0.177 68.958 68.868 -0.146 0.000 0.883 40 T HN -0.013 8.220 8.240 -0.011 0.000 0.493 41 S N 0.977 116.734 115.700 0.095 0.000 3.570 41 S HA -0.170 4.353 4.470 0.088 0.000 0.259 41 S C -0.422 174.187 174.600 0.016 0.000 1.150 41 S CA 1.321 59.558 58.200 0.061 0.000 1.139 41 S CB -1.544 61.675 63.200 0.032 0.000 1.624 41 S HN -0.160 8.141 8.310 0.050 0.039 0.525 42 L N 1.188 122.398 121.223 -0.021 0.000 1.914 42 L HA 0.008 4.314 4.340 -0.057 0.000 0.219 42 L C -1.649 175.139 176.870 -0.136 0.000 1.231 42 L CA 0.997 55.802 54.840 -0.059 0.000 1.377 42 L CB 1.054 43.098 42.059 -0.024 0.000 2.633 42 L HN 0.121 8.307 8.230 -0.028 0.028 0.500 43 V N 0.323 120.116 119.914 -0.202 0.000 2.439 43 V HA -0.021 3.949 4.120 -0.250 0.000 0.282 43 V C -0.881 174.693 176.094 -0.867 0.000 1.039 43 V CA 0.508 62.591 62.300 -0.362 0.000 0.913 43 V CB 1.013 32.720 31.823 -0.193 0.000 0.983 43 V HN -0.424 7.701 8.190 -0.107 0.000 0.460 44 E N 6.720 126.541 120.200 -0.631 0.000 2.023 44 E HA -0.090 3.810 4.350 -0.750 0.000 0.195 44 E C -1.029 175.121 176.600 -0.750 0.000 0.964 44 E CA 1.600 57.603 56.400 -0.661 0.000 0.845 44 E CB 0.696 30.204 29.700 -0.321 0.000 0.813 44 E HN 0.266 8.390 8.360 -0.394 0.000 0.476 45 A N -3.751 118.855 122.820 -0.356 0.000 2.171 45 A HA 0.166 4.483 4.320 -0.108 -0.063 0.303 45 A C -1.683 175.851 177.584 -0.084 0.000 1.009 45 A CA 0.427 52.368 52.037 -0.160 0.000 1.015 45 A CB -0.340 18.616 19.000 -0.073 0.000 1.372 45 A HN -0.226 7.759 8.150 -0.275 0.000 0.355 46 A N 0.864 123.655 122.820 -0.048 0.000 2.115 46 A HA -0.062 4.236 4.320 -0.038 0.000 0.211 46 A C -0.694 176.886 177.584 -0.006 0.000 1.169 46 A CA 1.297 53.318 52.037 -0.028 0.000 0.787 46 A CB 0.558 19.546 19.000 -0.019 0.000 0.858 46 A HN 0.345 8.474 8.150 -0.035 0.000 0.474 47 E N -4.064 116.141 120.200 0.009 0.000 2.445 47 E HA 0.215 4.572 4.350 0.011 0.000 0.273 47 E C -2.156 174.456 176.600 0.020 0.000 0.961 47 E CA -1.736 54.674 56.400 0.016 0.000 0.807 47 E CB 3.633 33.349 29.700 0.026 0.000 1.362 47 E HN -0.542 7.909 8.360 0.014 -0.083 0.453 48 E N 0.115 120.327 120.200 0.020 0.000 2.331 48 E HA 0.721 5.283 4.350 0.019 -0.201 0.275 48 E C -1.382 175.234 176.600 0.026 0.000 0.895 48 E CA -1.410 55.002 56.400 0.020 0.000 0.753 48 E CB 3.429 33.137 29.700 0.014 0.000 1.216 48 E HN 0.203 8.574 8.360 0.020 0.000 0.434 49 R N 1.666 122.185 120.500 0.032 0.000 2.698 49 R HA 0.476 4.839 4.340 0.039 0.000 0.275 49 R C -2.079 174.253 176.300 0.053 0.000 1.001 49 R CA -1.298 54.828 56.100 0.044 0.000 0.896 49 R CB 4.830 35.162 30.300 0.054 0.000 1.218 49 R HN 1.087 9.262 8.270 0.028 0.111 0.462 50 R N 1.301 121.833 120.500 0.053 0.000 2.670 50 R HA 0.936 5.508 4.340 0.063 -0.194 0.289 50 R C -1.192 175.149 176.300 0.067 0.000 0.965 50 R CA -1.662 54.470 56.100 0.053 0.000 0.899 50 R CB 2.618 32.935 30.300 0.029 0.000 1.173 50 R HN 0.214 8.512 8.270 0.047 0.000 0.456 51 V N 2.736 122.698 119.914 0.081 0.000 2.823 51 V HA 0.331 4.500 4.120 0.081 0.000 0.312 51 V C -1.607 174.506 176.094 0.031 0.000 1.072 51 V CA -1.529 60.829 62.300 0.097 0.000 0.937 51 V CB 3.932 35.897 31.823 0.237 0.000 1.013 51 V HN 1.186 9.302 8.190 0.070 0.116 0.430 52 E N 3.106 123.320 120.200 0.022 0.000 2.266 52 E HA 0.968 5.490 4.350 -0.037 -0.194 0.268 52 E C -1.212 175.352 176.600 -0.060 0.000 0.879 52 E CA -1.765 54.627 56.400 -0.013 0.000 0.762 52 E CB 3.050 32.767 29.700 0.029 0.000 1.199 52 E HN -0.010 8.372 8.360 0.036 0.000 0.422 53 I N 0.095 120.573 120.570 -0.154 0.000 2.865 53 I HA 0.411 4.475 4.170 -0.177 0.000 0.302 53 I C -1.020 174.810 176.117 -0.477 0.000 1.140 53 I CA -1.356 59.808 61.300 -0.227 0.000 1.021 53 I CB 4.197 42.106 38.000 -0.150 0.000 1.233 53 I HN 0.930 8.950 8.210 -0.155 0.097 0.427 54 T N 6.306 120.602 114.554 -0.430 0.000 2.833 54 T HA 0.598 4.678 4.350 -0.752 -0.181 0.297 54 T C -1.073 173.483 174.700 -0.240 0.000 1.015 54 T CA -0.456 61.343 62.100 -0.503 0.000 0.963 54 T CB 1.429 70.045 68.868 -0.420 0.000 0.955 54 T HN 0.244 8.316 8.240 -0.279 0.000 0.449 55 S N 6.137 121.722 115.700 -0.192 0.000 2.638 55 S HA 0.389 4.815 4.470 -0.074 0.000 0.302 55 S C -1.488 173.081 174.600 -0.052 0.000 1.096 55 S CA -1.279 56.862 58.200 -0.099 0.000 0.953 55 S CB 2.807 65.945 63.200 -0.102 0.000 1.107 55 S HN 0.774 8.810 8.310 -0.226 0.138 0.503 56 E N -0.866 119.326 120.200 -0.013 0.000 3.918 56 E HA 0.204 4.555 4.350 0.001 0.000 0.183 56 E C -1.805 174.809 176.600 0.022 0.000 1.021 56 E CA 0.253 56.656 56.400 0.004 0.000 1.431 56 E CB 1.183 30.887 29.700 0.007 0.000 1.140 56 E HN 0.433 8.793 8.360 -0.000 0.000 0.435 57 D N -0.983 119.437 120.400 0.033 0.000 2.656 57 D HA 0.096 4.761 4.640 0.042 0.000 0.384 57 D C 0.025 176.369 176.300 0.073 0.000 1.347 57 D CA -0.085 53.945 54.000 0.051 0.000 0.970 57 D CB 0.323 41.159 40.800 0.061 0.000 1.549 57 D HN -0.280 8.105 8.370 0.025 0.000 0.401 58 R N -1.623 118.924 120.500 0.079 0.000 1.227 58 R HA -0.447 3.976 4.340 0.140 0.000 0.022 58 R C 1.047 177.491 176.300 0.241 0.000 0.961 58 R CA 2.609 58.800 56.100 0.151 0.000 1.953 58 R CB -1.867 28.512 30.300 0.132 0.000 0.169 58 R HN -0.040 8.256 8.270 0.044 0.000 0.722 59 V N -0.991 119.022 119.914 0.164 0.000 2.380 59 V HA -0.307 3.900 4.120 0.146 0.000 0.251 59 V C 1.470 177.688 176.094 0.207 0.000 1.063 59 V CA 3.343 65.735 62.300 0.153 0.000 1.055 59 V CB -0.388 31.485 31.823 0.084 0.000 0.657 59 V HN 0.153 8.368 8.190 0.117 0.045 0.455 60 S N -1.344 114.467 115.700 0.184 0.000 2.428 60 S HA -0.227 4.410 4.470 0.279 0.000 0.230 60 S C 1.845 176.575 174.600 0.218 0.000 1.014 60 S CA 2.826 61.157 58.200 0.218 0.000 0.957 60 S CB -0.361 62.936 63.200 0.162 0.000 0.784 60 S HN 0.020 8.399 8.310 0.145 0.018 0.499 61 L N 2.254 123.582 121.223 0.175 0.000 2.081 61 L HA -0.268 4.065 4.340 -0.011 0.000 0.212 61 L C 1.906 178.948 176.870 0.287 0.000 1.080 61 L CA 2.747 57.626 54.840 0.065 0.000 0.754 61 L CB -0.152 41.753 42.059 -0.256 0.000 0.893 61 L HN -0.298 7.890 8.230 0.172 0.145 0.433 62 L N -2.244 119.332 121.223 0.588 0.000 2.027 62 L HA -0.319 4.552 4.340 0.884 0.000 0.206 62 L C 1.769 178.887 176.870 0.414 0.000 1.074 62 L CA 2.843 58.051 54.840 0.614 0.000 0.745 62 L CB -1.637 40.651 42.059 0.381 0.000 0.898 62 L HN -0.807 7.776 8.230 0.604 0.010 0.433 63 Y N -0.154 120.256 120.300 0.184 0.000 2.256 63 Y HA -0.374 4.217 4.550 0.069 0.000 0.288 63 Y C 2.070 178.002 175.900 0.053 0.000 1.155 63 Y CA 2.140 60.283 58.100 0.072 0.000 1.203 63 Y CB -0.366 38.097 38.460 0.005 0.000 0.980 63 Y HN -0.680 7.781 8.280 0.411 0.066 0.530 64 D N -1.526 118.849 120.400 -0.042 0.000 2.346 64 D HA -0.107 4.313 4.640 -0.367 0.000 0.206 64 D C 1.559 177.898 176.300 0.066 0.000 1.001 64 D CA 2.403 56.318 54.000 -0.142 0.000 0.871 64 D CB 0.493 41.234 40.800 -0.098 0.000 0.943 64 D HN 0.057 8.398 8.370 0.133 0.109 0.518 65 W N 1.185 122.462 121.300 -0.038 0.000 2.408 65 W HA -0.273 4.351 4.660 -0.059 0.000 0.311 65 W C 1.205 177.726 176.519 0.004 0.000 1.190 65 W CA 2.440 59.777 57.345 -0.013 0.000 1.321 65 W CB 0.605 30.104 29.460 0.065 0.000 1.143 65 W HN 0.018 8.183 8.180 0.333 0.214 0.501 66 L N -2.419 118.635 121.223 -0.281 0.000 2.072 66 L HA -0.428 3.377 4.340 -0.891 0.000 0.205 66 L C 1.867 178.582 176.870 -0.259 0.000 1.079 66 L CA 2.573 57.134 54.840 -0.465 0.000 0.752 66 L CB -0.050 41.882 42.059 -0.211 0.000 0.906 66 L HN -0.090 8.160 8.230 0.034 0.000 0.436 67 D N -1.671 118.655 120.400 -0.124 0.000 2.190 67 D HA -0.382 4.239 4.640 -0.031 0.000 0.200 67 D C 2.115 178.407 176.300 -0.013 0.000 0.992 67 D CA 3.397 57.348 54.000 -0.083 0.000 0.854 67 D CB -0.061 40.602 40.800 -0.229 0.000 0.936 67 D HN -0.580 7.734 8.370 -0.093 0.000 0.462 68 E N -1.097 119.064 120.200 -0.064 0.000 2.106 68 E HA -0.239 4.135 4.350 0.041 0.000 0.192 68 E C 2.224 178.802 176.600 -0.036 0.000 0.984 68 E CA 2.767 59.163 56.400 -0.005 0.000 0.806 68 E CB -0.064 29.674 29.700 0.064 0.000 0.750 68 E HN -0.692 7.492 8.360 -0.099 0.116 0.458 69 L N -0.682 120.394 121.223 -0.245 0.000 2.141 69 L HA -0.340 3.856 4.340 -0.240 0.000 0.209 69 L C 1.451 178.248 176.870 -0.121 0.000 1.094 69 L CA 3.250 57.917 54.840 -0.290 0.000 0.763 69 L CB -0.213 41.529 42.059 -0.528 0.000 0.908 69 L HN -0.255 7.614 8.230 -0.373 0.138 0.437 70 L N -0.359 120.836 121.223 -0.047 0.000 2.012 70 L HA -0.397 3.953 4.340 0.016 0.000 0.210 70 L C 1.893 178.775 176.870 0.021 0.000 1.073 70 L CA 3.316 58.155 54.840 -0.002 0.000 0.748 70 L CB -1.092 40.946 42.059 -0.034 0.000 0.891 70 L HN -0.448 7.606 8.230 -0.070 0.133 0.431 71 F N -2.155 117.796 119.950 0.002 0.000 2.098 71 F HA -0.314 4.239 4.527 0.044 0.000 0.294 71 F C 2.767 178.602 175.800 0.059 0.000 1.107 71 F CA 4.253 62.270 58.000 0.029 0.000 1.234 71 F CB 0.145 39.148 39.000 0.005 0.000 1.002 71 F HN -0.918 7.599 8.300 0.362 0.000 0.472 72 I N -3.604 117.103 120.570 0.228 0.000 2.335 72 I HA -0.607 3.662 4.170 0.166 0.000 0.251 72 I C 1.434 177.645 176.117 0.156 0.000 1.129 72 I CA 3.486 64.876 61.300 0.150 0.000 1.402 72 I CB -0.741 37.311 38.000 0.086 0.000 1.069 72 I HN -0.611 7.730 8.210 0.219 0.000 0.424 73 H N 0.303 119.389 119.070 0.027 0.000 2.289 73 H HA -0.397 4.088 4.556 -0.119 0.000 0.294 73 H C 1.916 177.368 175.328 0.206 0.000 1.095 73 H CA 3.451 59.470 56.048 -0.049 0.000 1.256 73 H CB -0.472 29.172 29.762 -0.197 0.000 1.359 73 H HN 0.076 8.416 8.280 0.133 0.020 0.487 74 D N -3.844 116.798 120.400 0.402 0.000 2.224 74 D HA -0.120 4.836 4.640 0.527 0.000 0.205 74 D C 2.419 178.858 176.300 0.233 0.000 0.965 74 D CA 2.410 56.613 54.000 0.338 0.000 0.852 74 D CB -0.033 40.846 40.800 0.132 0.000 0.947 74 D HN -0.523 8.023 8.370 0.292 0.000 0.494 75 T N 1.019 115.694 114.554 0.201 0.000 2.977 75 T HA -0.250 4.178 4.350 0.131 0.000 0.271 75 T C 0.159 174.951 174.700 0.154 0.000 1.105 75 T CA 2.730 64.923 62.100 0.155 0.000 1.116 75 T CB 0.259 69.213 68.868 0.144 0.000 0.878 75 T HN -0.595 7.651 8.240 0.211 0.121 0.509 76 E N -2.793 117.529 120.200 0.204 0.000 2.952 76 E HA 0.088 4.544 4.350 0.177 0.000 0.347 76 E C -2.108 174.660 176.600 0.281 0.000 1.103 76 E CA -1.355 55.163 56.400 0.197 0.000 0.910 76 E CB -1.564 28.218 29.700 0.138 0.000 1.428 76 E HN -0.582 7.748 8.360 0.251 0.181 0.389 77 F N 3.934 123.991 119.950 0.177 0.000 2.506 77 F HA -0.169 4.668 4.527 0.424 -0.055 0.353 77 F C -0.430 175.559 175.800 0.315 0.000 1.194 77 F CA 1.684 59.837 58.000 0.255 0.000 1.048 77 F CB -0.125 38.938 39.000 0.106 0.000 1.160 77 F HN -0.205 8.352 8.300 0.427 0.000 0.598 78 I N 0.668 121.472 120.570 0.390 0.000 2.648 78 I HA 0.225 4.679 4.170 0.474 0.000 0.304 78 I C -1.650 174.743 176.117 0.461 0.000 1.009 78 I CA -2.786 58.770 61.300 0.426 0.000 1.114 78 I CB 2.522 40.659 38.000 0.228 0.000 1.293 78 I HN -0.302 8.104 8.210 0.327 0.000 0.449 79 L N 1.180 122.626 121.223 0.372 0.000 2.027 79 L HA -0.100 4.096 4.340 -0.241 0.000 0.206 79 L C -0.575 176.290 176.870 -0.008 0.000 1.074 79 L CA 1.865 56.699 54.840 -0.010 0.000 0.745 79 L CB 0.388 42.419 42.059 -0.046 0.000 0.898 79 L HN -0.007 8.552 8.230 0.548 0.000 0.433 80 F N -2.525 117.299 119.950 -0.209 0.000 2.522 80 F HA 0.098 4.306 4.527 -0.533 0.000 0.324 80 F C -2.661 172.784 175.800 -0.591 0.000 1.077 80 F CA -1.454 56.296 58.000 -0.417 0.000 0.944 80 F CB 3.113 41.953 39.000 -0.267 0.000 1.175 80 F HN -0.878 7.517 8.300 0.159 0.000 0.468 81 S N 3.569 118.192 115.700 -1.794 0.000 2.566 81 S HA 0.293 4.538 4.470 -0.830 -0.274 0.273 81 S C -1.815 171.626 174.600 -1.933 0.000 1.157 81 S CA -1.564 55.744 58.200 -1.486 0.000 0.938 81 S CB 2.132 64.581 63.200 -1.252 0.000 1.087 81 S HN -0.030 6.930 8.310 -2.250 0.000 0.474 82 K N 7.077 126.762 120.400 -1.193 0.000 2.118 82 K HA 0.201 3.827 4.320 -1.157 0.000 0.267 82 K C -1.589 174.530 176.600 -0.801 0.000 0.991 82 K CA -0.688 55.046 56.287 -0.922 0.000 0.916 82 K CB 1.742 34.081 32.500 -0.269 0.000 1.041 82 K HN -0.224 7.697 8.250 -0.679 -0.078 0.455 83 F N 0.244 120.141 119.950 -0.089 0.000 2.449 83 F HA 0.505 5.200 4.527 0.074 -0.124 0.342 83 F C 0.027 175.856 175.800 0.049 0.000 1.127 83 F CA -1.935 56.084 58.000 0.031 0.000 0.975 83 F CB 1.797 40.842 39.000 0.076 0.000 1.146 83 F HN 0.158 8.227 8.300 -0.384 0.000 0.444 84 K N 3.624 124.149 120.400 0.210 0.000 2.427 84 K HA 0.366 4.756 4.320 0.117 0.000 0.252 84 K C -2.579 174.041 176.600 0.033 0.000 0.931 84 K CA -1.486 54.865 56.287 0.106 0.000 0.793 84 K CB 3.863 36.395 32.500 0.054 0.000 1.211 84 K HN -0.051 8.343 8.250 0.239 0.000 0.426 85 V N 3.369 123.267 119.914 -0.025 0.000 2.876 85 V HA 0.688 4.834 4.120 -0.263 -0.183 0.312 85 V C -1.948 174.062 176.094 -0.140 0.000 1.085 85 V CA -2.937 59.257 62.300 -0.178 0.000 0.945 85 V CB 3.192 34.852 31.823 -0.270 0.000 1.017 85 V HN 0.190 8.393 8.190 0.021 0.000 0.428 86 K N 6.724 127.004 120.400 -0.199 0.000 2.502 86 K HA 0.370 4.630 4.320 -0.100 0.000 0.254 86 K C -1.885 174.610 176.600 -0.175 0.000 0.947 86 K CA -1.450 54.752 56.287 -0.141 0.000 0.834 86 K CB 2.862 35.301 32.500 -0.102 0.000 1.112 86 K HN 0.766 8.793 8.250 -0.288 0.050 0.427 87 I N 6.335 126.819 120.570 -0.142 0.000 2.389 87 I HA 0.732 5.067 4.170 -0.185 -0.276 0.288 87 I C -1.288 174.780 176.117 -0.082 0.000 0.999 87 I CA -1.519 59.692 61.300 -0.149 0.000 1.129 87 I CB 1.872 39.773 38.000 -0.166 0.000 1.288 87 I HN 0.346 8.492 8.210 -0.107 0.000 0.444 88 D N 7.109 127.477 120.400 -0.053 0.000 2.696 88 D HA 0.285 4.900 4.640 -0.042 0.000 0.251 88 D C -1.319 174.973 176.300 -0.014 0.000 1.188 88 D CA -1.329 52.649 54.000 -0.036 0.000 0.876 88 D CB 3.311 44.079 40.800 -0.053 0.000 1.334 88 D HN 0.260 8.497 8.370 -0.041 0.108 0.540 89 E N 4.676 124.864 120.200 -0.020 0.000 2.166 89 E HA -0.021 4.456 4.350 0.003 -0.125 0.279 89 E C -0.520 176.074 176.600 -0.011 0.000 1.095 89 E CA -0.279 56.116 56.400 -0.007 0.000 0.888 89 E CB -0.405 29.290 29.700 -0.008 0.000 1.041 89 E HN 0.214 8.558 8.360 -0.026 0.000 0.414 90 K N 3.972 124.377 120.400 0.008 0.000 2.525 90 K HA -0.113 4.180 4.320 -0.044 0.000 0.262 90 K C 0.482 177.079 176.600 -0.007 0.000 1.049 90 K CA -0.965 55.318 56.287 -0.008 0.000 0.961 90 K CB 0.155 32.674 32.500 0.033 0.000 1.258 90 K HN -0.300 7.877 8.250 0.036 0.095 0.501 91 D N -2.620 117.774 120.400 -0.010 0.000 2.411 91 D HA -0.233 4.400 4.640 -0.011 0.000 0.226 91 D C -0.880 175.421 176.300 0.001 0.000 0.988 91 D CA 2.139 56.134 54.000 -0.007 0.000 0.938 91 D CB -0.164 40.631 40.800 -0.009 0.000 0.883 91 D HN 0.287 8.647 8.370 -0.016 0.000 0.525 92 D N -6.593 113.812 120.400 0.007 0.000 1.779 92 D HA -0.072 4.572 4.640 0.007 0.000 0.814 92 D C -0.841 175.468 176.300 0.015 0.000 0.417 92 D CA 0.497 54.502 54.000 0.010 0.000 1.336 92 D CB 0.018 40.823 40.800 0.009 0.000 1.059 92 D HN -0.226 8.005 8.370 0.011 0.145 0.370 93 G N -0.969 107.845 108.800 0.024 0.000 2.574 93 G HA2 0.318 4.288 3.960 0.016 0.000 0.248 93 G HA3 0.318 4.389 3.960 0.036 -0.089 0.248 93 G C -1.516 173.402 174.900 0.030 0.000 1.422 93 G CA -1.109 44.007 45.100 0.027 0.000 1.051 93 G HN -0.524 7.783 8.290 0.028 0.000 0.560 94 L N -1.865 119.370 121.223 0.021 0.000 2.409 94 L HA 0.363 4.822 4.340 0.019 -0.108 0.262 94 L C -1.595 175.265 176.870 -0.015 0.000 0.992 94 L CA -0.383 54.456 54.840 -0.001 0.000 0.817 94 L CB 4.241 46.269 42.059 -0.051 0.000 1.350 94 L HN 0.659 8.825 8.230 0.004 0.067 0.411 95 H N 2.781 121.778 119.070 -0.123 0.000 2.637 95 H HA 0.885 5.580 4.556 -0.127 -0.215 0.363 95 H C -1.573 173.630 175.328 -0.209 0.000 1.131 95 H CA -0.891 55.074 56.048 -0.138 0.000 1.183 95 H CB 4.139 33.838 29.762 -0.105 0.000 1.637 95 H HN 0.180 8.485 8.280 0.042 0.000 0.531 96 L N 4.975 126.074 121.223 -0.207 0.000 2.381 96 L HA 0.946 5.300 4.340 -0.338 -0.216 0.274 96 L C -2.003 174.712 176.870 -0.258 0.000 0.988 96 L CA -1.876 52.769 54.840 -0.325 0.000 0.824 96 L CB 3.441 45.209 42.059 -0.485 0.000 1.263 96 L HN 1.141 9.082 8.230 -0.272 0.126 0.410 97 T N 8.138 122.538 114.554 -0.256 0.000 2.847 97 T HA 0.812 5.326 4.350 -0.149 -0.253 0.291 97 T C -0.748 173.805 174.700 -0.245 0.000 0.998 97 T CA -1.348 60.643 62.100 -0.182 0.000 0.967 97 T CB 1.978 70.794 68.868 -0.087 0.000 0.954 97 T HN 1.028 9.021 8.240 -0.280 0.079 0.441 98 G N 4.267 112.930 108.800 -0.228 0.000 2.524 98 G HA2 0.668 4.670 3.960 -0.164 0.000 0.310 98 G HA3 0.668 4.398 3.960 -0.300 0.051 0.310 98 G C -2.615 172.308 174.900 0.039 0.000 1.279 98 G CA -1.284 43.718 45.100 -0.163 0.000 0.974 98 G HN 0.697 8.780 8.290 -0.162 0.110 0.484 99 T N 3.973 118.573 114.554 0.075 0.000 2.856 99 T HA 0.985 5.582 4.350 0.073 -0.204 0.283 99 T C -1.764 172.986 174.700 0.084 0.000 1.008 99 T CA -1.487 60.657 62.100 0.073 0.000 0.997 99 T CB 2.557 71.445 68.868 0.033 0.000 0.992 99 T HN 0.411 8.579 8.240 0.070 0.114 0.454 100 A N 4.670 127.521 122.820 0.051 0.000 2.374 100 A HA 0.899 5.429 4.320 -0.102 -0.272 0.305 100 A C -2.191 175.375 177.584 -0.031 0.000 1.053 100 A CA -1.880 50.144 52.037 -0.023 0.000 0.726 100 A CB 3.223 22.231 19.000 0.013 0.000 1.229 100 A HN 1.166 9.227 8.150 0.054 0.122 0.431 101 M N 0.370 119.934 119.600 -0.060 0.000 2.619 101 M HA 0.830 5.399 4.480 0.020 -0.078 0.297 101 M C -0.144 176.220 176.300 0.106 0.000 1.229 101 M CA -1.551 53.763 55.300 0.023 0.000 0.860 101 M CB 4.275 36.901 32.600 0.044 0.000 1.741 101 M HN 0.164 8.447 8.290 -0.151 -0.083 0.462 102 G N -2.576 106.285 108.800 0.103 0.000 2.842 102 G HA2 -0.347 3.736 3.960 0.048 0.000 0.242 102 G HA3 -0.347 3.842 3.960 0.383 0.000 0.242 102 G C -2.212 172.755 174.900 0.111 0.000 1.135 102 G CA -0.388 44.800 45.100 0.147 0.000 1.048 102 G HN 0.328 8.612 8.290 0.054 0.038 0.530 103 E N -0.820 119.423 120.200 0.071 0.000 2.113 103 E HA 0.157 4.571 4.350 0.107 0.000 0.273 103 E C -1.138 175.507 176.600 0.075 0.000 0.924 103 E CA -1.218 55.231 56.400 0.082 0.000 0.764 103 E CB 1.593 31.333 29.700 0.068 0.000 1.104 103 E HN -0.151 8.326 8.360 0.051 -0.086 0.406 104 E N 5.311 125.572 120.200 0.102 0.000 2.616 104 E HA 0.022 4.404 4.350 0.054 0.000 0.347 104 E C -1.884 174.775 176.600 0.098 0.000 1.058 104 E CA 0.245 56.691 56.400 0.077 0.000 0.668 104 E CB 0.954 30.687 29.700 0.055 0.000 1.401 104 E HN 0.380 8.826 8.360 0.142 0.000 0.400 105 I N 2.774 123.355 120.570 0.018 0.000 2.529 105 I HA 0.030 4.060 4.170 -0.233 0.000 0.284 105 I C -0.631 175.372 176.117 -0.189 0.000 1.082 105 I CA -0.428 60.732 61.300 -0.234 0.000 1.406 105 I CB 1.078 38.867 38.000 -0.353 0.000 1.405 105 I HN 0.314 8.538 8.210 0.023 0.000 0.548 106 K N 7.969 128.256 120.400 -0.189 0.000 2.168 106 K HA 0.137 4.442 4.320 -0.024 0.000 0.239 106 K C -0.048 176.521 176.600 -0.051 0.000 0.999 106 K CA -1.073 55.197 56.287 -0.027 0.000 0.900 106 K CB 1.362 33.920 32.500 0.097 0.000 1.111 106 K HN 0.040 8.112 8.250 -0.296 0.000 0.452 107 E N 0.052 120.247 120.200 -0.007 0.000 2.085 107 E HA -0.205 4.128 4.350 -0.027 0.000 0.194 107 E C 1.249 177.865 176.600 0.028 0.000 0.994 107 E CA 2.285 58.683 56.400 -0.004 0.000 0.801 107 E CB 0.097 29.799 29.700 0.003 0.000 0.743 107 E HN 0.343 8.705 8.360 0.005 0.000 0.453 108 G N -1.173 107.665 108.800 0.062 0.000 4.126 108 G HA2 0.205 4.209 3.960 0.073 0.000 0.282 108 G HA3 0.205 4.206 3.960 0.068 0.000 0.282 108 G C -1.128 173.869 174.900 0.162 0.000 1.221 108 G CA -1.001 44.151 45.100 0.087 0.000 1.527 108 G HN -0.159 8.167 8.290 0.060 0.000 0.612 109 H N 1.273 120.374 119.070 0.052 0.000 2.897 109 H HA -0.152 4.452 4.556 0.081 0.000 0.347 109 H C -0.107 175.266 175.328 0.074 0.000 1.068 109 H CA 0.095 56.190 56.048 0.080 0.000 1.426 109 H CB 1.397 31.231 29.762 0.119 0.000 1.410 109 H HN -0.439 7.921 8.280 0.219 0.052 0.597 110 E N 4.541 124.749 120.200 0.012 0.000 2.070 110 E HA -0.047 4.325 4.350 0.036 0.000 0.282 110 E C -1.187 175.413 176.600 0.000 0.000 1.104 110 E CA 0.441 56.841 56.400 0.001 0.000 0.876 110 E CB -0.204 29.483 29.700 -0.022 0.000 1.055 110 E HN 0.358 8.647 8.360 -0.119 0.000 0.401 111 R N 3.328 123.852 120.500 0.040 0.000 2.460 111 R HA 0.418 4.959 4.340 0.052 -0.170 0.303 111 R C -0.294 176.025 176.300 0.031 0.000 0.968 111 R CA -1.801 54.328 56.100 0.047 0.000 0.889 111 R CB 1.430 31.767 30.300 0.062 0.000 1.123 111 R HN 0.151 8.449 8.270 0.046 0.000 0.455 112 R N 2.382 122.897 120.500 0.026 0.000 2.006 112 R HA 0.249 4.600 4.340 0.019 0.000 0.181 112 R C -0.092 176.218 176.300 0.018 0.000 1.617 112 R CA 0.074 56.185 56.100 0.018 0.000 1.276 112 R CB 1.261 31.568 30.300 0.011 0.000 1.107 112 R HN 0.090 8.377 8.270 0.029 0.000 0.474 113 D N -0.556 119.855 120.400 0.017 0.000 2.294 113 D HA 0.058 4.709 4.640 0.019 0.000 0.250 113 D C -0.869 175.444 176.300 0.021 0.000 1.058 113 D CA -0.207 53.806 54.000 0.021 0.000 0.950 113 D CB 1.763 42.585 40.800 0.036 0.000 1.158 113 D HN -0.065 8.215 8.370 0.014 0.098 0.453 114 E N 1.566 121.778 120.200 0.019 0.000 2.182 114 E HA 0.196 4.552 4.350 0.011 0.000 0.258 114 E C -2.118 174.490 176.600 0.014 0.000 0.879 114 E CA -0.984 55.423 56.400 0.012 0.000 0.754 114 E CB 1.425 31.128 29.700 0.005 0.000 1.162 114 E HN 0.092 8.464 8.360 0.020 0.000 0.419 115 V N 4.573 124.494 119.914 0.011 0.000 2.417 115 V HA 0.351 4.850 4.120 0.024 -0.365 0.291 115 V C -0.439 175.656 176.094 0.002 0.000 1.024 115 V CA -1.852 60.457 62.300 0.015 0.000 0.861 115 V CB 1.444 33.279 31.823 0.020 0.000 0.985 115 V HN 0.397 8.591 8.190 0.007 0.000 0.436 116 K N 8.439 128.844 120.400 0.008 0.000 2.361 116 K HA 0.035 4.344 4.320 -0.018 0.000 0.196 116 K C -0.919 175.681 176.600 -0.000 0.000 1.039 116 K CA -0.478 55.808 56.287 -0.002 0.000 1.001 116 K CB 1.029 33.532 32.500 0.006 0.000 0.795 116 K HN 0.763 8.802 8.250 0.020 0.224 0.495 117 A N -3.035 119.798 122.820 0.021 0.000 2.441 117 A HA 0.067 4.387 4.320 0.000 0.000 0.295 117 A C -2.753 174.879 177.584 0.080 0.000 0.992 117 A CA 0.281 52.335 52.037 0.029 0.000 0.603 117 A CB 1.621 20.639 19.000 0.030 0.000 1.385 117 A HN -0.819 7.317 8.150 0.032 0.033 0.470 118 V N -3.099 116.878 119.914 0.105 0.000 2.326 118 V HA 0.359 4.655 4.120 0.293 0.000 0.281 118 V C -1.014 175.194 176.094 0.192 0.000 1.015 118 V CA -0.644 61.794 62.300 0.230 0.000 0.823 118 V CB 0.254 32.237 31.823 0.266 0.000 1.009 118 V HN 0.197 8.425 8.190 0.064 0.000 0.436 119 T N 9.883 124.576 114.554 0.230 0.000 2.893 119 T HA 0.259 4.708 4.350 0.165 0.000 0.324 119 T C -0.655 174.158 174.700 0.188 0.000 1.082 119 T CA -1.160 61.070 62.100 0.216 0.000 0.983 119 T CB 0.927 69.945 68.868 0.249 0.000 1.005 119 T HN 0.121 8.540 8.240 0.299 0.000 0.475 120 F N 3.181 123.018 119.950 -0.188 0.000 2.593 120 F HA -0.420 3.682 4.527 -0.708 0.000 0.180 120 F C 0.727 176.339 175.800 -0.313 0.000 1.086 120 F CA 0.670 58.411 58.000 -0.431 0.000 0.785 120 F CB -2.398 36.401 39.000 -0.335 0.000 0.605 120 F HN 0.741 8.685 8.300 -0.594 0.000 0.829 121 H N -4.442 114.717 119.070 0.148 0.000 2.352 121 H HA -0.322 4.341 4.556 0.138 -0.025 0.299 121 H C -0.372 175.034 175.328 0.129 0.000 1.097 121 H CA 1.891 58.023 56.048 0.141 0.000 1.311 121 H CB 0.159 30.011 29.762 0.150 0.000 1.377 121 H HN 0.487 8.127 8.280 -1.054 0.007 0.504 122 M N -5.119 114.615 119.600 0.223 0.000 1.486 122 M HA -0.049 4.501 4.480 0.117 0.000 0.169 122 M C -1.388 174.982 176.300 0.116 0.000 1.166 122 M CA 0.229 55.645 55.300 0.193 0.000 0.714 122 M CB 1.609 34.389 32.600 0.300 0.000 1.637 122 M HN -0.717 7.597 8.290 0.040 0.000 0.625 123 M N -4.283 115.459 119.600 0.237 0.000 2.253 123 M HA -0.427 4.238 4.480 0.237 -0.043 0.199 123 M C -1.397 174.953 176.300 0.084 0.000 0.342 123 M CA 1.175 56.577 55.300 0.170 0.000 0.417 123 M CB -3.233 29.428 32.600 0.101 0.000 1.338 123 M HN -0.126 8.456 8.290 0.486 0.000 0.920 124 E N -0.589 119.639 120.200 0.047 0.000 2.171 124 E HA 0.216 4.575 4.350 0.015 0.000 0.271 124 E C -2.105 174.434 176.600 -0.102 0.000 0.916 124 E CA -1.784 54.617 56.400 0.000 0.000 0.774 124 E CB 2.944 32.661 29.700 0.028 0.000 1.128 124 E HN -0.672 7.717 8.360 0.070 0.012 0.403 125 I N 4.335 124.839 120.570 -0.110 0.000 2.328 125 I HA 0.565 4.763 4.170 -0.343 -0.234 0.287 125 I C -0.782 175.234 176.117 -0.168 0.000 1.012 125 I CA -3.014 58.157 61.300 -0.214 0.000 1.195 125 I CB -0.641 37.235 38.000 -0.207 0.000 1.350 125 I HN 0.312 8.493 8.210 -0.047 0.000 0.464 126 L N 8.072 129.153 121.223 -0.237 0.000 2.309 126 L HA 0.271 4.580 4.340 -0.051 0.000 0.282 126 L C -1.830 174.971 176.870 -0.116 0.000 1.036 126 L CA -1.942 52.833 54.840 -0.109 0.000 0.806 126 L CB 2.722 44.791 42.059 0.016 0.000 1.220 126 L HN 0.496 8.477 8.230 -0.414 0.000 0.429 127 D N 4.150 124.525 120.400 -0.041 0.000 2.303 127 D HA 0.570 5.418 4.640 -0.053 -0.240 0.236 127 D C -0.882 175.434 176.300 0.026 0.000 1.068 127 D CA -0.711 53.276 54.000 -0.023 0.000 0.830 127 D CB 1.909 42.700 40.800 -0.015 0.000 1.109 127 D HN 0.170 8.531 8.370 -0.016 0.000 0.496 128 E N 3.343 123.573 120.200 0.050 0.000 2.199 128 E HA 0.252 4.643 4.350 0.069 0.000 0.265 128 E C -0.411 176.240 176.600 0.085 0.000 0.882 128 E CA -1.155 55.294 56.400 0.082 0.000 0.759 128 E CB 2.979 32.755 29.700 0.127 0.000 1.148 128 E HN 0.511 8.801 8.360 0.039 0.092 0.412 129 D N 4.732 125.174 120.400 0.069 0.000 2.983 129 D HA -0.296 4.377 4.640 0.053 0.000 0.225 129 D C -0.301 176.036 176.300 0.061 0.000 1.174 129 D CA 1.015 55.054 54.000 0.065 0.000 0.831 129 D CB -0.183 40.664 40.800 0.078 0.000 1.104 129 D HN 0.640 9.046 8.370 0.061 0.000 0.421 130 G N -5.991 102.841 108.800 0.052 0.000 2.175 130 G HA2 -0.382 3.598 3.960 0.034 0.000 0.244 130 G HA3 -0.382 3.606 3.960 0.046 0.000 0.244 130 G C -0.973 173.957 174.900 0.050 0.000 0.982 130 G CA -0.032 45.095 45.100 0.045 0.000 0.641 130 G HN -0.270 7.998 8.290 0.049 0.052 0.527 131 L N 1.370 122.634 121.223 0.068 0.000 2.343 131 L HA 0.286 4.675 4.340 0.080 0.000 0.275 131 L C -0.893 175.987 176.870 0.016 0.000 1.056 131 L CA -1.031 53.859 54.840 0.083 0.000 0.804 131 L CB 1.688 43.849 42.059 0.170 0.000 1.203 131 L HN -0.046 8.024 8.230 0.076 0.206 0.440 132 I N -2.960 117.593 120.570 -0.029 0.000 2.437 132 I HA 0.427 4.711 4.170 -0.149 -0.204 0.298 132 I C -0.980 174.964 176.117 -0.289 0.000 0.984 132 I CA -2.558 58.653 61.300 -0.149 0.000 1.214 132 I CB 0.981 38.880 38.000 -0.169 0.000 1.365 132 I HN 0.198 8.416 8.210 0.012 0.000 0.469 133 K N 3.056 123.171 120.400 -0.474 0.000 2.427 133 K HA 0.940 5.070 4.320 -0.718 -0.241 0.252 133 K C -1.570 174.507 176.600 -0.873 0.000 0.931 133 K CA -1.557 54.235 56.287 -0.824 0.000 0.793 133 K CB 4.271 36.041 32.500 -1.217 0.000 1.211 133 K HN 0.530 8.538 8.250 -0.403 0.000 0.426 134 A N 2.477 124.817 122.820 -0.800 0.000 2.355 134 A HA 0.832 4.980 4.320 -0.558 -0.162 0.324 134 A C -1.752 175.438 177.584 -0.657 0.000 1.117 134 A CA -2.212 49.461 52.037 -0.607 0.000 0.785 134 A CB 3.612 22.385 19.000 -0.378 0.000 1.254 134 A HN 1.116 8.728 8.150 -0.680 0.130 0.453 135 R N 0.285 120.569 120.500 -0.360 0.000 2.409 135 R HA 0.900 5.421 4.340 -0.025 -0.196 0.313 135 R C -1.595 174.818 176.300 0.189 0.000 0.953 135 R CA -1.697 54.384 56.100 -0.033 0.000 0.849 135 R CB 1.885 32.326 30.300 0.235 0.000 1.171 135 R HN -0.091 8.031 8.270 -0.245 0.000 0.458 136 V N 4.804 124.830 119.914 0.186 0.000 2.447 136 V HA 0.362 4.565 4.120 0.138 0.000 0.292 136 V C -1.547 174.508 176.094 -0.065 0.000 1.021 136 V CA -2.165 60.134 62.300 -0.001 0.000 0.850 136 V CB 2.003 33.754 31.823 -0.119 0.000 1.005 136 V HN 0.621 8.936 8.190 0.207 0.000 0.426 137 I N 6.472 126.984 120.570 -0.098 0.000 2.437 137 I HA 0.313 4.671 4.170 -0.045 -0.215 0.298 137 I C -1.326 174.768 176.117 -0.038 0.000 0.984 137 I CA -1.629 59.700 61.300 0.047 0.000 1.214 137 I CB 1.608 39.780 38.000 0.286 0.000 1.365 137 I HN 0.293 8.507 8.210 0.008 0.000 0.469 138 L N 1.952 123.179 121.223 0.008 0.000 2.330 138 L HA 0.336 4.730 4.340 0.090 0.000 0.271 138 L C -1.412 175.508 176.870 0.084 0.000 1.013 138 L CA -1.774 53.102 54.840 0.060 0.000 0.816 138 L CB 2.647 44.751 42.059 0.075 0.000 1.287 138 L HN 0.745 8.868 8.230 -0.035 0.086 0.435 139 D N 0.168 120.625 120.400 0.096 0.000 2.302 139 D HA 0.076 4.766 4.640 0.084 0.000 0.248 139 D C 0.581 176.911 176.300 0.050 0.000 1.094 139 D CA -0.619 53.428 54.000 0.079 0.000 0.897 139 D CB 2.209 43.059 40.800 0.083 0.000 1.200 139 D HN 0.652 8.980 8.370 0.106 0.105 0.429 140 L N 0.000 121.248 121.223 0.041 0.000 2.949 140 L HA 0.000 4.329 4.340 0.027 0.027 0.249 140 L CA 0.000 54.857 54.840 0.028 0.000 0.813 140 L CB 0.000 42.074 42.059 0.025 0.000 0.961 140 L HN 0.000 8.205 8.230 0.047 0.053 0.502