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 1udm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEGAATMAT KIDKEACRAA YNLVRDDGSA VIWVTFRYDG ATIVPGDQGA DATA SEQUENCE DYQHFIQQCT DDVRLFAFVR FTTGDAMSKR SKFALITWIG EDVSGLQRAK DATA SEQUENCE TGTDKTLVKE VVQNFAKEFV ISDRKELEED FIRSELKKAG GANYDAQSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 1 G C 0.000 174.920 174.900 0.033 0.000 0.946 1 G CA 0.000 45.121 45.100 0.035 0.000 0.502 2 S N 0.129 115.849 115.700 0.034 0.000 3.477 2 S HA -0.280 4.208 4.470 0.030 0.000 0.357 2 S C -0.701 173.917 174.600 0.030 0.000 1.083 2 S CA 1.207 59.424 58.200 0.029 0.000 1.042 2 S CB -1.097 62.116 63.200 0.022 0.000 0.911 2 S HN -0.038 8.294 8.310 0.036 0.000 0.490 3 E N 0.819 121.042 120.200 0.038 0.000 2.101 3 E HA 0.147 4.515 4.350 0.030 0.000 0.260 3 E C -1.157 175.468 176.600 0.043 0.000 0.897 3 E CA -0.037 56.386 56.400 0.038 0.000 0.744 3 E CB 0.890 30.616 29.700 0.043 0.000 1.140 3 E HN -0.135 8.226 8.360 0.044 0.026 0.419 4 G N 1.804 110.622 108.800 0.030 0.000 2.755 4 G HA2 0.157 4.133 3.960 0.027 0.000 0.297 4 G HA3 0.157 4.130 3.960 0.022 0.000 0.297 4 G C -1.888 173.016 174.900 0.008 0.000 1.441 4 G CA 0.580 45.693 45.100 0.022 0.000 0.964 4 G HN -0.183 8.122 8.290 0.024 0.000 0.540 5 A N 0.932 123.751 122.820 -0.003 0.000 2.610 5 A HA 0.291 4.607 4.320 -0.007 0.000 0.291 5 A C -1.394 176.176 177.584 -0.023 0.000 1.086 5 A CA -0.177 51.855 52.037 -0.009 0.000 0.677 5 A CB 1.732 20.731 19.000 -0.002 0.000 1.278 5 A HN 0.051 8.196 8.150 -0.008 0.000 0.414 6 A N 1.389 124.196 122.820 -0.022 0.000 2.260 6 A HA 0.464 4.759 4.320 -0.042 0.000 0.308 6 A C -0.879 176.691 177.584 -0.023 0.000 1.254 6 A CA 0.203 52.223 52.037 -0.029 0.000 0.874 6 A CB 0.117 19.102 19.000 -0.025 0.000 1.153 6 A HN 0.165 8.305 8.150 -0.015 0.000 0.527 7 T N 3.106 117.643 114.554 -0.028 0.000 2.885 7 T HA 0.088 4.429 4.350 -0.015 0.000 0.322 7 T C -0.125 174.563 174.700 -0.021 0.000 1.387 7 T CA -0.533 61.555 62.100 -0.019 0.000 1.041 7 T CB 1.152 70.013 68.868 -0.012 0.000 1.287 7 T HN -0.022 8.193 8.240 -0.041 0.000 0.491 8 M N 2.224 121.816 119.600 -0.012 0.000 2.633 8 M HA 0.142 4.614 4.480 -0.013 0.000 0.226 8 M C -0.798 175.499 176.300 -0.004 0.000 1.137 8 M CA -1.312 53.982 55.300 -0.009 0.000 1.020 8 M CB -1.586 31.011 32.600 -0.005 0.000 1.675 8 M HN 0.227 8.511 8.290 -0.009 0.000 0.500 9 A N -0.198 122.620 122.820 -0.003 0.000 2.337 9 A HA 0.325 4.650 4.320 0.008 0.000 0.331 9 A C -1.590 176.001 177.584 0.011 0.000 1.137 9 A CA -0.661 51.379 52.037 0.006 0.000 0.807 9 A CB 2.339 21.344 19.000 0.007 0.000 1.250 9 A HN -0.847 7.180 8.150 -0.008 0.118 0.468 10 T N 0.079 114.649 114.554 0.027 0.000 2.957 10 T HA 0.191 4.717 4.350 0.058 -0.141 0.336 10 T C -1.659 173.077 174.700 0.061 0.000 1.462 10 T CA -0.485 61.648 62.100 0.054 0.000 1.073 10 T CB 2.464 71.374 68.868 0.070 0.000 1.319 10 T HN 0.024 8.278 8.240 0.024 0.000 0.485 11 K N 1.639 122.089 120.400 0.083 0.000 2.399 11 K HA 0.508 4.848 4.320 0.033 0.000 0.260 11 K C -2.252 174.384 176.600 0.059 0.000 1.049 11 K CA -1.642 54.677 56.287 0.054 0.000 0.890 11 K CB 3.987 36.510 32.500 0.039 0.000 1.430 11 K HN 0.227 8.547 8.250 0.118 0.000 0.459 12 I N -1.035 119.541 120.570 0.011 0.000 2.656 12 I HA 0.222 4.586 4.170 0.000 -0.194 0.292 12 I C -1.583 174.517 176.117 -0.028 0.000 1.144 12 I CA -1.176 60.110 61.300 -0.023 0.000 1.038 12 I CB 3.932 41.876 38.000 -0.093 0.000 1.244 12 I HN 0.161 8.370 8.210 -0.001 0.000 0.420 13 D N 10.836 131.225 120.400 -0.018 0.000 3.008 13 D HA 0.139 4.776 4.640 -0.007 0.000 0.242 13 D C 0.371 176.651 176.300 -0.034 0.000 1.222 13 D CA -0.414 53.580 54.000 -0.009 0.000 0.883 13 D CB -1.887 38.925 40.800 0.019 0.000 1.110 13 D HN 0.501 8.865 8.370 -0.011 0.000 0.455 14 K N -0.533 119.827 120.400 -0.067 0.000 2.159 14 K HA -0.634 3.604 4.320 -0.138 0.000 0.217 14 K C 1.402 177.963 176.600 -0.064 0.000 1.048 14 K CA 4.341 60.572 56.287 -0.094 0.000 0.941 14 K CB -0.132 32.313 32.500 -0.092 0.000 0.738 14 K HN -0.049 8.049 8.250 -0.067 0.112 0.469 15 E N -2.129 118.047 120.200 -0.039 0.000 2.033 15 E HA -0.318 4.014 4.350 -0.031 0.000 0.199 15 E C 2.007 178.600 176.600 -0.013 0.000 1.011 15 E CA 2.590 58.974 56.400 -0.026 0.000 0.815 15 E CB -0.961 28.729 29.700 -0.017 0.000 0.755 15 E HN 0.173 8.505 8.360 -0.036 0.006 0.451 16 A N -0.665 122.156 122.820 0.001 0.000 1.930 16 A HA -0.183 4.143 4.320 0.011 0.000 0.217 16 A C 2.363 179.980 177.584 0.056 0.000 1.175 16 A CA 2.633 54.683 52.037 0.022 0.000 0.627 16 A CB -0.708 18.311 19.000 0.031 0.000 0.815 16 A HN 0.134 8.225 8.150 -0.001 0.058 0.443 17 C N -1.173 118.157 119.300 0.050 0.000 2.455 17 C HA -0.461 4.185 4.460 0.309 0.000 0.281 17 C C 1.638 176.665 174.990 0.062 0.000 1.237 17 C CA 4.244 63.312 59.018 0.084 0.000 1.726 17 C CB -1.372 26.292 27.740 -0.126 0.000 2.068 17 C HN 0.299 8.334 8.230 0.011 0.201 0.466 18 R N 0.264 120.747 120.500 -0.027 0.000 2.140 18 R HA -0.553 3.793 4.340 0.010 0.000 0.250 18 R C 1.778 178.105 176.300 0.046 0.000 1.150 18 R CA 3.521 59.625 56.100 0.006 0.000 0.966 18 R CB -0.349 29.935 30.300 -0.027 0.000 0.869 18 R HN 0.391 8.511 8.270 -0.065 0.111 0.445 19 A N -2.636 120.194 122.820 0.015 0.000 1.865 19 A HA -0.278 4.021 4.320 -0.035 0.000 0.217 19 A C 1.861 179.424 177.584 -0.034 0.000 1.191 19 A CA 2.936 54.963 52.037 -0.016 0.000 0.623 19 A CB -1.107 17.881 19.000 -0.018 0.000 0.826 19 A HN -0.531 7.618 8.150 0.012 0.009 0.444 20 A N -0.645 122.190 122.820 0.024 0.000 1.877 20 A HA -0.338 3.919 4.320 -0.105 0.000 0.216 20 A C 1.625 179.185 177.584 -0.041 0.000 1.186 20 A CA 2.749 54.779 52.037 -0.012 0.000 0.620 20 A CB -0.753 18.257 19.000 0.018 0.000 0.822 20 A HN -0.307 7.821 8.150 0.079 0.069 0.443 21 Y N -2.399 117.833 120.300 -0.114 0.000 2.483 21 Y HA -0.378 3.740 4.550 -0.720 0.000 0.291 21 Y C 1.136 176.729 175.900 -0.512 0.000 1.143 21 Y CA 2.854 60.658 58.100 -0.494 0.000 1.289 21 Y CB -0.018 38.112 38.460 -0.549 0.000 0.983 21 Y HN 0.115 8.527 8.280 0.219 0.000 0.556 22 N N 0.010 118.432 118.700 -0.463 0.000 2.349 22 N HA -0.119 4.188 4.740 -0.721 0.000 0.180 22 N C 1.762 177.077 175.510 -0.324 0.000 1.024 22 N CA 2.491 55.265 53.050 -0.461 0.000 0.869 22 N CB 0.303 38.656 38.487 -0.223 0.000 1.022 22 N HN -0.805 7.274 8.380 -0.201 0.180 0.433 23 L N -0.808 120.276 121.223 -0.230 0.000 2.270 23 L HA -0.237 4.011 4.340 -0.153 0.000 0.217 23 L C 1.252 178.015 176.870 -0.177 0.000 1.107 23 L CA 3.249 57.979 54.840 -0.183 0.000 0.772 23 L CB -0.842 41.109 42.059 -0.179 0.000 0.902 23 L HN 0.243 8.351 8.230 -0.202 0.000 0.439 24 V N -4.492 115.297 119.914 -0.208 0.000 3.048 24 V HA 0.061 4.409 4.120 -0.045 -0.255 0.241 24 V C 0.919 177.017 176.094 0.006 0.000 1.129 24 V CA 0.367 62.627 62.300 -0.067 0.000 1.128 24 V CB 0.978 32.845 31.823 0.073 0.000 0.849 24 V HN -0.843 7.090 8.190 -0.312 0.069 0.475 25 R N -0.449 119.868 120.500 -0.306 0.000 2.148 25 R HA -0.279 3.992 4.340 -0.115 0.000 0.227 25 R C 0.568 176.821 176.300 -0.077 0.000 1.103 25 R CA 2.051 57.948 56.100 -0.337 0.000 0.983 25 R CB -0.188 29.545 30.300 -0.946 0.000 0.874 25 R HN -0.905 6.951 8.270 -0.555 0.081 0.451 26 D N -0.808 119.520 120.400 -0.120 0.000 2.368 26 D HA -0.165 4.443 4.640 -0.055 0.000 0.240 26 D C 1.313 177.613 176.300 -0.001 0.000 1.169 26 D CA 0.734 54.698 54.000 -0.060 0.000 0.906 26 D CB 1.660 42.410 40.800 -0.084 0.000 1.187 26 D HN -0.342 7.786 8.370 -0.190 0.128 0.435 27 D N 0.589 120.990 120.400 0.002 0.000 2.137 27 D HA -0.303 4.354 4.640 0.028 0.000 0.189 27 D C 0.572 176.872 176.300 -0.001 0.000 0.998 27 D CA 1.938 55.944 54.000 0.010 0.000 0.839 27 D CB 0.266 41.067 40.800 0.001 0.000 0.962 27 D HN 0.130 8.495 8.370 -0.008 0.000 0.446 28 G N -1.315 107.475 108.800 -0.018 0.000 3.703 28 G HA2 0.049 3.993 3.960 -0.026 0.000 0.311 28 G HA3 0.049 3.994 3.960 -0.023 0.000 0.311 28 G C -0.739 174.135 174.900 -0.043 0.000 1.430 28 G CA 0.133 45.217 45.100 -0.027 0.000 0.785 28 G HN -0.565 7.887 8.290 -0.022 -0.175 0.491 29 S N 1.918 117.583 115.700 -0.058 0.000 2.743 29 S HA -0.103 4.329 4.470 -0.063 0.000 0.230 29 S C 0.477 175.024 174.600 -0.088 0.000 0.950 29 S CA -0.371 57.784 58.200 -0.074 0.000 0.976 29 S CB 0.263 63.407 63.200 -0.093 0.000 0.779 29 S HN 0.112 8.388 8.310 -0.057 0.000 0.487 30 A N -1.793 120.980 122.820 -0.080 0.000 2.945 30 A HA -0.261 4.016 4.320 -0.073 0.000 0.251 30 A C -1.811 175.689 177.584 -0.140 0.000 1.355 30 A CA 1.170 53.153 52.037 -0.090 0.000 0.905 30 A CB -1.242 17.710 19.000 -0.081 0.000 1.104 30 A HN 0.225 8.218 8.150 -0.064 0.119 0.733 31 V N -4.200 115.621 119.914 -0.154 0.000 2.891 31 V HA 0.295 4.223 4.120 -0.319 0.000 0.304 31 V C -0.811 175.180 176.094 -0.172 0.000 1.171 31 V CA -1.471 60.681 62.300 -0.247 0.000 0.943 31 V CB 3.210 34.852 31.823 -0.302 0.000 1.037 31 V HN -0.429 7.659 8.190 -0.116 0.032 0.427 32 I N -0.876 119.579 120.570 -0.192 0.000 4.312 32 I HA 0.523 4.694 4.170 0.002 0.000 0.324 32 I C -1.797 174.349 176.117 0.049 0.000 1.298 32 I CA 0.435 61.715 61.300 -0.033 0.000 1.231 32 I CB 3.068 41.087 38.000 0.031 0.000 1.152 32 I HN -0.163 7.841 8.210 -0.344 0.000 0.421 33 W N -3.093 118.172 121.300 -0.058 0.000 2.962 33 W HA 0.983 5.793 4.660 -0.073 -0.193 0.341 33 W C -2.809 173.640 176.519 -0.117 0.000 1.155 33 W CA -2.546 54.719 57.345 -0.134 0.000 1.165 33 W CB 3.824 33.075 29.460 -0.349 0.000 1.435 33 W HN -0.330 7.524 8.180 -0.543 0.000 0.546 34 V N 1.364 121.471 119.914 0.322 0.000 2.924 34 V HA 0.384 4.611 4.120 0.001 -0.106 0.300 34 V C -2.404 173.669 176.094 -0.036 0.000 1.227 34 V CA -1.608 60.719 62.300 0.044 0.000 0.954 34 V CB 3.374 35.046 31.823 -0.252 0.000 1.055 34 V HN 0.181 8.573 8.190 0.338 0.000 0.429 35 T N 5.130 119.638 114.554 -0.077 0.000 2.895 35 T HA 0.882 5.495 4.350 0.105 -0.199 0.283 35 T C -0.371 174.077 174.700 -0.418 0.000 1.014 35 T CA -2.812 59.256 62.100 -0.053 0.000 1.037 35 T CB 1.727 70.731 68.868 0.227 0.000 1.006 35 T HN 0.261 8.534 8.240 0.056 0.000 0.468 36 F N 2.560 122.647 119.950 0.229 0.000 2.532 36 F HA 0.438 5.211 4.527 0.084 -0.196 0.365 36 F C -0.860 174.993 175.800 0.087 0.000 1.112 36 F CA -1.003 57.077 58.000 0.133 0.000 1.082 36 F CB 1.635 40.686 39.000 0.085 0.000 1.319 36 F HN 0.940 9.408 8.300 0.462 0.110 0.457 37 R N 0.894 121.478 120.500 0.140 0.000 2.608 37 R HA 0.477 4.831 4.340 0.024 0.000 0.255 37 R C -1.901 174.366 176.300 -0.056 0.000 1.086 37 R CA -2.260 53.873 56.100 0.055 0.000 1.125 37 R CB 2.528 32.910 30.300 0.136 0.000 1.193 37 R HN -0.171 8.251 8.270 0.117 -0.082 0.553 38 Y N -3.076 117.329 120.300 0.175 0.000 2.320 38 Y HA 0.063 4.844 4.550 0.146 -0.143 0.324 38 Y C 0.302 176.262 175.900 0.100 0.000 1.190 38 Y CA 0.092 58.274 58.100 0.136 0.000 1.215 38 Y CB 1.172 39.703 38.460 0.118 0.000 1.221 38 Y HN 0.468 8.931 8.280 0.304 0.000 0.486 39 D N 1.877 122.417 120.400 0.233 0.000 2.479 39 D HA 0.169 4.891 4.640 0.137 0.000 0.218 39 D C -0.604 175.771 176.300 0.125 0.000 1.177 39 D CA -1.051 53.037 54.000 0.147 0.000 0.830 39 D CB 2.010 42.873 40.800 0.105 0.000 1.014 39 D HN -0.132 8.389 8.370 0.251 0.000 0.503 40 G N -1.470 107.419 108.800 0.148 0.000 2.565 40 G HA2 -0.112 3.893 3.960 0.076 0.000 0.229 40 G HA3 -0.112 3.893 3.960 0.076 0.000 0.229 40 G C -0.667 174.287 174.900 0.090 0.000 1.242 40 G CA -0.111 45.045 45.100 0.095 0.000 1.055 40 G HN -0.319 8.039 8.290 0.216 0.062 0.604 41 A N -2.146 120.730 122.820 0.093 0.000 2.905 41 A HA -0.428 3.912 4.320 0.034 0.000 0.260 41 A C -1.745 175.921 177.584 0.136 0.000 1.398 41 A CA 1.397 53.479 52.037 0.076 0.000 0.840 41 A CB -0.742 18.281 19.000 0.039 0.000 1.059 41 A HN 0.197 8.401 8.150 0.089 0.000 0.647 42 T N -2.564 112.124 114.554 0.223 0.000 3.483 42 T HA 0.153 4.710 4.350 0.176 -0.101 0.329 42 T C -1.307 173.526 174.700 0.222 0.000 1.014 42 T CA -1.176 61.040 62.100 0.193 0.000 1.056 42 T CB 2.224 71.157 68.868 0.108 0.000 1.090 42 T HN -0.628 7.749 8.240 0.277 0.030 0.460 43 I N 8.342 129.016 120.570 0.173 0.000 2.668 43 I HA -0.194 3.979 4.170 -0.181 -0.112 0.285 43 I C -1.335 174.795 176.117 0.023 0.000 1.168 43 I CA 1.744 63.029 61.300 -0.026 0.000 1.424 43 I CB -0.087 37.837 38.000 -0.126 0.000 1.377 43 I HN 0.800 9.026 8.210 0.186 0.096 0.560 44 V N 2.407 122.351 119.914 0.050 0.000 2.888 44 V HA 0.662 4.842 4.120 0.101 0.000 0.309 44 V C -2.842 173.337 176.094 0.141 0.000 1.114 44 V CA -4.165 58.193 62.300 0.097 0.000 0.940 44 V CB 2.784 34.651 31.823 0.074 0.000 1.021 44 V HN 0.935 9.021 8.190 0.009 0.110 0.426 45 P HA -0.038 4.434 4.420 -0.106 -0.116 0.257 45 P C -0.466 176.811 177.300 -0.039 0.000 1.189 45 P CA 0.347 63.455 63.100 0.013 0.000 0.780 45 P CB -0.364 31.333 31.700 -0.004 0.000 0.772 46 G N 6.374 115.138 108.800 -0.060 0.000 2.586 46 G HA2 -0.046 3.935 3.960 0.035 0.000 0.199 46 G HA3 -0.046 3.946 3.960 0.052 0.000 0.199 46 G C -0.748 174.162 174.900 0.017 0.000 1.614 46 G CA -0.206 44.902 45.100 0.014 0.000 0.921 46 G HN 0.460 8.559 8.290 -0.126 0.116 0.428 47 D N -0.641 119.819 120.400 0.100 0.000 2.423 47 D HA 0.147 4.860 4.640 0.122 0.000 0.255 47 D C -1.521 174.863 176.300 0.140 0.000 1.174 47 D CA 0.516 54.641 54.000 0.208 0.000 1.008 47 D CB 1.807 42.845 40.800 0.396 0.000 1.101 47 D HN -0.113 8.333 8.370 0.128 0.000 0.516 48 Q N -2.204 117.544 119.800 -0.086 0.000 2.468 48 Q HA 0.091 3.692 4.340 -1.232 0.000 0.263 48 Q C -1.884 173.492 176.000 -1.040 0.000 0.979 48 Q CA -0.336 54.996 55.803 -0.784 0.000 0.932 48 Q CB 3.654 32.134 28.738 -0.430 0.000 1.462 48 Q HN 0.158 8.488 8.270 0.100 0.000 0.403 49 G N 0.987 108.698 108.800 -1.815 0.000 2.356 49 G HA2 0.245 3.883 3.960 -0.537 0.000 0.294 49 G HA3 0.245 3.939 3.960 -0.443 0.000 0.294 49 G C -2.651 171.619 174.900 -1.049 0.000 1.423 49 G CA 0.371 44.887 45.100 -0.975 0.000 0.806 49 G HN -0.075 6.749 8.290 -2.443 0.000 0.527 50 A N -1.871 120.753 122.820 -0.327 0.000 2.169 50 A HA 0.076 4.368 4.320 -0.196 -0.090 0.210 50 A C -0.763 176.938 177.584 0.196 0.000 1.168 50 A CA 0.874 52.842 52.037 -0.114 0.000 0.813 50 A CB 0.497 19.452 19.000 -0.075 0.000 0.861 50 A HN 0.377 8.415 8.150 -0.187 0.000 0.481 51 D N -1.997 118.588 120.400 0.308 0.000 2.365 51 D HA 0.016 4.780 4.640 0.207 0.000 0.237 51 D C 0.546 177.167 176.300 0.534 0.000 1.190 51 D CA -0.636 53.534 54.000 0.284 0.000 0.867 51 D CB 0.033 40.745 40.800 -0.146 0.000 1.050 51 D HN -0.666 7.835 8.370 0.217 0.000 0.491 52 Y N 8.808 129.271 120.300 0.272 0.000 2.298 52 Y HA -0.506 3.912 4.550 -0.220 0.000 0.287 52 Y C 0.734 176.606 175.900 -0.046 0.000 1.164 52 Y CA 3.834 61.962 58.100 0.046 0.000 1.229 52 Y CB 0.106 38.634 38.460 0.113 0.000 0.977 52 Y HN 0.344 8.901 8.280 0.461 0.000 0.538 53 Q N -3.645 116.279 119.800 0.206 0.000 2.291 53 Q HA -0.290 4.118 4.340 0.113 0.000 0.205 53 Q C 2.690 178.747 176.000 0.094 0.000 0.970 53 Q CA 2.686 58.563 55.803 0.124 0.000 0.876 53 Q CB -1.277 27.534 28.738 0.123 0.000 0.935 53 Q HN 0.542 8.914 8.270 0.227 0.033 0.455 54 H N -1.459 117.590 119.070 -0.035 0.000 2.482 54 H HA -0.218 4.323 4.556 -0.026 0.000 0.286 54 H C 1.093 176.203 175.328 -0.362 0.000 1.017 54 H CA 1.166 57.197 56.048 -0.028 0.000 1.322 54 H CB 0.888 30.840 29.762 0.317 0.000 1.426 54 H HN 0.109 8.342 8.280 0.223 0.181 0.546 55 F N -0.297 119.060 119.950 -0.988 0.000 2.149 55 F HA -0.116 3.544 4.527 -1.446 0.000 0.294 55 F C 0.719 176.077 175.800 -0.736 0.000 1.095 55 F CA 1.674 58.811 58.000 -1.439 0.000 1.276 55 F CB 0.914 38.577 39.000 -2.229 0.000 1.023 55 F HN -0.902 6.821 8.300 -0.735 0.137 0.480 56 I N -2.279 117.570 120.570 -1.202 0.000 2.567 56 I HA -0.410 2.779 4.170 -1.636 0.000 0.257 56 I C 0.212 175.922 176.117 -0.679 0.000 1.184 56 I CA 2.566 63.223 61.300 -1.073 0.000 1.451 56 I CB -0.460 37.237 38.000 -0.505 0.000 1.089 56 I HN -0.731 7.027 8.210 -0.754 0.000 0.441 57 Q N -3.620 115.902 119.800 -0.462 0.000 2.482 57 Q HA -0.147 4.035 4.340 -0.263 0.000 0.209 57 Q C 0.776 176.604 176.000 -0.287 0.000 0.961 57 Q CA 0.835 56.461 55.803 -0.295 0.000 0.945 57 Q CB -0.478 28.150 28.738 -0.183 0.000 1.012 57 Q HN -0.358 7.509 8.270 -0.438 0.140 0.515 58 Q N -3.020 116.543 119.800 -0.394 0.000 2.423 58 Q HA 0.059 4.301 4.340 -0.163 0.000 0.231 58 Q C 0.441 176.266 176.000 -0.291 0.000 0.894 58 Q CA 0.249 55.895 55.803 -0.261 0.000 0.938 58 Q CB 1.800 30.431 28.738 -0.178 0.000 1.079 58 Q HN -0.111 7.598 8.270 -0.586 0.210 0.552 59 C N 2.476 121.404 119.300 -0.620 0.000 2.464 59 C HA -0.002 4.176 4.460 -0.470 0.000 0.370 59 C C -0.935 173.693 174.990 -0.603 0.000 1.267 59 C CA 0.614 59.063 59.018 -0.949 0.000 1.781 59 C CB -0.712 25.819 27.740 -2.016 0.000 2.431 59 C HN -0.546 7.192 8.230 -0.820 0.000 0.556 60 T N 1.393 116.070 114.554 0.205 0.000 2.804 60 T HA 0.222 4.691 4.350 0.199 0.000 0.290 60 T C -0.665 174.391 174.700 0.594 0.000 1.099 60 T CA -2.008 60.287 62.100 0.325 0.000 1.011 60 T CB 2.907 71.848 68.868 0.123 0.000 1.291 60 T HN -0.226 8.353 8.240 0.564 0.000 0.523 61 D N -1.691 118.907 120.400 0.330 0.000 2.363 61 D HA -0.076 4.618 4.640 0.119 0.018 0.226 61 D C -0.677 175.675 176.300 0.087 0.000 1.020 61 D CA 1.920 56.020 54.000 0.167 0.000 0.892 61 D CB -0.867 39.996 40.800 0.105 0.000 0.900 61 D HN 0.385 8.899 8.370 0.241 0.000 0.531 62 D N -1.505 118.970 120.400 0.124 0.000 2.571 62 D HA 0.186 4.853 4.640 0.046 0.000 0.239 62 D C -1.046 175.314 176.300 0.099 0.000 1.267 62 D CA -0.283 53.764 54.000 0.079 0.000 0.823 62 D CB 0.996 41.834 40.800 0.064 0.000 1.056 62 D HN -0.576 7.794 8.370 0.184 0.112 0.494 63 V N -0.287 119.717 119.914 0.150 0.000 3.225 63 V HA 0.202 4.395 4.120 0.123 0.000 0.293 63 V C -2.813 173.379 176.094 0.164 0.000 1.405 63 V CA -1.787 60.618 62.300 0.176 0.000 1.038 63 V CB 3.470 35.425 31.823 0.220 0.000 1.123 63 V HN -0.610 7.619 8.190 0.177 0.067 0.447 64 R N 4.440 125.029 120.500 0.148 0.000 2.584 64 R HA 0.313 4.719 4.340 -0.011 -0.073 0.276 64 R C -2.837 173.569 176.300 0.176 0.000 1.046 64 R CA -1.052 55.084 56.100 0.059 0.000 0.906 64 R CB 1.964 32.209 30.300 -0.092 0.000 1.215 64 R HN 0.089 8.464 8.270 0.176 0.000 0.449 65 L N -4.943 116.376 121.223 0.160 0.000 3.020 65 L HA 0.393 4.701 4.340 -0.053 0.000 0.273 65 L C -2.949 173.970 176.870 0.082 0.000 1.018 65 L CA -0.847 54.052 54.840 0.098 0.000 0.950 65 L CB 0.941 43.142 42.059 0.238 0.000 1.510 65 L HN 0.432 8.687 8.230 0.214 0.103 0.404 66 F N -1.969 118.170 119.950 0.315 0.000 2.370 66 F HA 0.359 5.240 4.527 0.360 -0.137 0.324 66 F C -0.113 175.952 175.800 0.442 0.000 1.116 66 F CA -1.418 56.807 58.000 0.375 0.000 1.123 66 F CB 1.475 40.663 39.000 0.312 0.000 1.238 66 F HN -0.358 8.310 8.300 0.613 0.000 0.536 67 A N 0.701 123.852 122.820 0.553 0.000 2.569 67 A HA 0.522 5.223 4.320 0.290 -0.206 0.282 67 A C -2.014 175.739 177.584 0.281 0.000 1.165 67 A CA -1.156 51.043 52.037 0.270 0.000 0.747 67 A CB 1.986 20.898 19.000 -0.147 0.000 1.215 67 A HN 0.731 9.102 8.150 0.550 0.108 0.431 68 F N 7.900 128.044 119.950 0.324 0.000 2.404 68 F HA 0.312 5.209 4.527 0.334 -0.170 0.359 68 F C -1.983 173.924 175.800 0.179 0.000 1.134 68 F CA -1.356 56.840 58.000 0.326 0.000 1.160 68 F CB 1.279 40.560 39.000 0.468 0.000 1.186 68 F HN 0.776 9.407 8.300 0.686 0.081 0.526 69 V N 8.197 128.084 119.914 -0.045 0.000 2.628 69 V HA 0.429 4.756 4.120 0.056 -0.173 0.306 69 V C -1.764 174.056 176.094 -0.456 0.000 1.045 69 V CA -1.629 60.577 62.300 -0.155 0.000 0.905 69 V CB 3.524 35.227 31.823 -0.200 0.000 0.997 69 V HN -0.050 8.070 8.190 -0.117 0.000 0.436 70 R N 4.322 124.602 120.500 -0.367 0.000 2.349 70 R HA 0.148 4.339 4.340 -0.248 0.000 0.299 70 R C -1.275 174.484 176.300 -0.902 0.000 1.027 70 R CA -0.276 55.595 56.100 -0.382 0.000 0.958 70 R CB 1.608 31.921 30.300 0.021 0.000 1.047 70 R HN 0.451 8.606 8.270 -0.191 0.000 0.468 71 F N 4.544 124.293 119.950 -0.336 0.000 2.553 71 F HA 0.272 4.720 4.527 -0.132 0.000 0.335 71 F C -0.650 174.990 175.800 -0.266 0.000 1.148 71 F CA -1.732 56.135 58.000 -0.222 0.000 0.963 71 F CB 2.680 41.576 39.000 -0.172 0.000 1.217 71 F HN -0.167 7.816 8.300 -0.530 0.000 0.441 72 T N 2.092 116.613 114.554 -0.055 0.000 2.771 72 T HA -0.036 4.236 4.350 -0.130 0.000 0.277 72 T C 0.305 174.985 174.700 -0.032 0.000 0.919 72 T CA 0.393 62.449 62.100 -0.073 0.000 1.163 72 T CB -1.020 67.818 68.868 -0.050 0.000 0.876 72 T HN 0.353 8.570 8.240 -0.038 0.000 0.545 73 T N 0.627 115.152 114.554 -0.049 0.000 3.228 73 T HA 0.094 4.430 4.350 -0.022 0.000 0.278 73 T C 0.181 174.864 174.700 -0.029 0.000 1.014 73 T CA -0.909 61.171 62.100 -0.033 0.000 0.904 73 T CB 0.380 69.224 68.868 -0.040 0.000 1.110 73 T HN 0.008 8.198 8.240 -0.084 0.000 0.541 74 G N 2.139 110.922 108.800 -0.029 0.000 3.288 74 G HA2 0.257 4.209 3.960 -0.012 0.000 0.337 74 G HA3 0.257 4.268 3.960 -0.015 -0.061 0.337 74 G C -1.880 173.013 174.900 -0.012 0.000 1.142 74 G CA -0.339 44.751 45.100 -0.017 0.000 1.304 74 G HN -0.057 8.143 8.290 -0.037 0.068 0.475 75 D N 3.636 124.031 120.400 -0.009 0.000 2.474 75 D HA 0.122 4.758 4.640 -0.006 0.000 0.213 75 D C 0.132 176.429 176.300 -0.004 0.000 1.120 75 D CA 1.094 55.090 54.000 -0.007 0.000 0.836 75 D CB 0.783 41.578 40.800 -0.007 0.000 1.019 75 D HN 0.024 8.388 8.370 -0.010 0.000 0.507 76 A N 0.326 123.144 122.820 -0.004 0.000 1.865 76 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 76 A C 0.464 178.049 177.584 0.000 0.000 1.315 76 A CA 1.869 53.904 52.037 -0.002 0.000 0.605 76 A CB -0.338 18.661 19.000 -0.002 0.000 0.984 76 A HN 0.304 8.451 8.150 -0.005 0.000 0.470 77 M N -1.019 118.582 119.600 0.002 0.000 2.731 77 M HA 0.203 4.685 4.480 0.004 0.000 0.231 77 M C 0.513 176.817 176.300 0.006 0.000 1.295 77 M CA -0.286 55.016 55.300 0.005 0.000 1.283 77 M CB -0.347 32.257 32.600 0.007 0.000 1.146 77 M HN 0.128 8.419 8.290 0.002 0.000 0.523 78 S N -0.007 115.698 115.700 0.008 0.000 2.707 78 S HA 0.210 4.686 4.470 0.010 0.000 0.276 78 S C -0.776 173.827 174.600 0.006 0.000 1.179 78 S CA -0.572 57.634 58.200 0.010 0.000 0.992 78 S CB 1.240 64.451 63.200 0.018 0.000 1.030 78 S HN -0.303 8.012 8.310 0.009 0.000 0.554 79 K N -0.342 120.062 120.400 0.006 0.000 2.455 79 K HA 0.086 4.573 4.320 -0.007 -0.171 0.206 79 K C 0.427 177.025 176.600 -0.004 0.000 1.027 79 K CA -0.725 55.561 56.287 -0.002 0.000 1.113 79 K CB 0.674 33.173 32.500 -0.001 0.000 0.850 79 K HN 0.074 8.330 8.250 0.011 0.000 0.503 80 R N 0.435 120.941 120.500 0.009 0.000 2.801 80 R HA -0.051 4.311 4.340 0.036 0.000 0.273 80 R C -1.342 174.938 176.300 -0.033 0.000 1.080 80 R CA -0.205 55.909 56.100 0.023 0.000 1.197 80 R CB 0.832 31.169 30.300 0.061 0.000 1.109 80 R HN -0.535 7.666 8.270 0.015 0.078 0.535 81 S N -1.812 113.845 115.700 -0.072 0.000 2.664 81 S HA 0.139 4.450 4.470 -0.266 0.000 0.304 81 S C -0.330 174.133 174.600 -0.230 0.000 1.099 81 S CA -1.066 56.920 58.200 -0.357 0.000 1.003 81 S CB 1.567 64.188 63.200 -0.965 0.000 1.092 81 S HN 0.219 8.558 8.310 0.047 0.000 0.525 82 K N -0.266 119.957 120.400 -0.295 0.000 2.435 82 K HA 0.286 4.747 4.320 0.235 0.000 0.199 82 K C -0.887 175.863 176.600 0.249 0.000 1.153 82 K CA 0.182 56.500 56.287 0.051 0.000 0.974 82 K CB 2.214 34.700 32.500 -0.024 0.000 0.997 82 K HN -0.292 7.716 8.250 -0.403 0.000 0.547 83 F N -4.209 115.791 119.950 0.084 0.000 1.910 83 F HA -0.519 4.245 4.527 0.144 -0.151 0.252 83 F C -1.144 174.573 175.800 -0.139 0.000 0.130 83 F CA 1.641 59.624 58.000 -0.027 0.000 0.735 83 F CB -1.109 37.666 39.000 -0.376 0.000 3.269 83 F HN -0.868 7.137 8.300 -0.490 0.000 0.427 84 A N -3.465 119.315 122.820 -0.067 0.000 2.562 84 A HA 0.174 4.393 4.320 -0.355 -0.112 0.305 84 A C -2.463 175.082 177.584 -0.066 0.000 1.059 84 A CA -0.048 51.815 52.037 -0.291 0.000 0.835 84 A CB 2.822 21.267 19.000 -0.925 0.000 1.299 84 A HN -0.181 7.794 8.150 -0.291 0.000 0.392 85 L N 4.035 125.431 121.223 0.289 0.000 2.401 85 L HA 0.185 4.727 4.340 0.337 0.000 0.283 85 L C -0.980 176.092 176.870 0.336 0.000 1.151 85 L CA -0.808 54.251 54.840 0.364 0.000 0.942 85 L CB 0.184 42.492 42.059 0.414 0.000 1.283 85 L HN 0.031 8.513 8.230 0.573 0.092 0.442 86 I N 10.023 130.771 120.570 0.296 0.000 2.389 86 I HA -0.107 4.476 4.170 0.419 -0.162 0.295 86 I C -0.470 175.908 176.117 0.436 0.000 1.117 86 I CA 0.381 61.907 61.300 0.375 0.000 1.317 86 I CB -0.626 37.586 38.000 0.352 0.000 1.431 86 I HN 0.906 9.169 8.210 0.244 0.093 0.521 87 T N 9.574 124.368 114.554 0.400 0.000 2.776 87 T HA 0.030 4.449 4.350 0.114 0.000 0.292 87 T C -1.103 173.740 174.700 0.239 0.000 0.921 87 T CA -0.015 62.214 62.100 0.215 0.000 1.038 87 T CB -0.871 68.075 68.868 0.131 0.000 0.910 87 T HN 0.424 8.791 8.240 0.420 0.125 0.536 88 W N 9.513 130.850 121.300 0.062 0.000 2.316 88 W HA 0.478 5.395 4.660 0.104 -0.195 0.321 88 W C -2.043 174.476 176.519 0.001 0.000 1.203 88 W CA -1.595 55.794 57.345 0.074 0.000 1.214 88 W CB 2.344 31.874 29.460 0.118 0.000 1.169 88 W HN 0.942 9.247 8.180 0.362 0.093 0.561 89 I N 5.471 125.407 120.570 -1.056 0.000 2.576 89 I HA 0.154 3.943 4.170 -0.635 0.000 0.279 89 I C -1.117 174.322 176.117 -1.129 0.000 1.114 89 I CA -0.629 60.156 61.300 -0.859 0.000 1.076 89 I CB 2.247 39.998 38.000 -0.415 0.000 1.212 89 I HN -0.115 7.254 8.210 -1.401 0.000 0.472 90 G N 5.833 114.057 108.800 -0.960 0.000 2.168 90 G HA2 -0.281 3.470 3.960 -0.500 0.000 0.240 90 G HA3 -0.281 3.485 3.960 -0.211 0.067 0.240 90 G C -0.365 174.314 174.900 -0.367 0.000 1.080 90 G CA 0.810 45.603 45.100 -0.511 0.000 0.877 90 G HN 0.340 8.063 8.290 -0.771 0.104 0.446 91 E N 4.091 124.144 120.200 -0.246 0.000 2.512 91 E HA -0.110 4.130 4.350 -0.184 0.000 0.195 91 E C -0.415 176.137 176.600 -0.081 0.000 1.083 91 E CA 1.216 57.529 56.400 -0.147 0.000 0.873 91 E CB 0.173 29.831 29.700 -0.070 0.000 0.897 91 E HN 0.310 8.567 8.360 -0.173 0.000 0.514 92 D N -2.777 117.580 120.400 -0.071 0.000 2.469 92 D HA 0.070 4.689 4.640 -0.035 0.000 0.240 92 D C -0.346 175.926 176.300 -0.047 0.000 1.087 92 D CA 0.219 54.196 54.000 -0.039 0.000 0.876 92 D CB 1.289 42.083 40.800 -0.010 0.000 1.160 92 D HN -0.498 7.700 8.370 -0.091 0.118 0.497 93 V N -2.031 117.842 119.914 -0.068 0.000 3.209 93 V HA -0.188 3.908 4.120 -0.041 0.000 0.305 93 V C -0.266 175.793 176.094 -0.059 0.000 1.127 93 V CA 0.375 62.638 62.300 -0.063 0.000 1.235 93 V CB 0.353 32.123 31.823 -0.088 0.000 0.987 93 V HN -0.841 7.194 8.190 -0.092 0.100 0.499 94 S N 1.997 117.669 115.700 -0.047 0.000 2.562 94 S HA -0.077 4.370 4.470 -0.037 0.000 0.281 94 S C 1.669 176.239 174.600 -0.049 0.000 1.333 94 S CA -0.116 58.059 58.200 -0.042 0.000 1.052 94 S CB 0.867 64.046 63.200 -0.034 0.000 0.884 94 S HN -0.172 8.112 8.310 -0.042 0.000 0.506 95 G N 7.320 116.094 108.800 -0.043 0.000 2.624 95 G HA2 -0.325 3.605 3.960 -0.049 0.000 0.221 95 G HA3 -0.325 3.613 3.960 -0.035 0.000 0.221 95 G C 0.981 175.855 174.900 -0.043 0.000 1.169 95 G CA 2.166 47.241 45.100 -0.043 0.000 0.771 95 G HN 0.613 8.880 8.290 -0.037 0.000 0.598 96 L N 1.188 122.387 121.223 -0.039 0.000 1.965 96 L HA -0.461 3.859 4.340 -0.033 0.000 0.226 96 L C 1.690 178.530 176.870 -0.050 0.000 1.083 96 L CA 2.854 57.670 54.840 -0.040 0.000 0.790 96 L CB -0.561 41.474 42.059 -0.039 0.000 0.898 96 L HN -0.468 7.741 8.230 -0.036 -0.000 0.439 97 Q N -3.402 116.362 119.800 -0.061 0.000 2.182 97 Q HA -0.499 3.787 4.340 -0.090 0.000 0.213 97 Q C 2.768 178.726 176.000 -0.070 0.000 1.000 97 Q CA 3.527 59.285 55.803 -0.075 0.000 0.889 97 Q CB -0.600 28.094 28.738 -0.074 0.000 0.932 97 Q HN 0.032 8.268 8.270 -0.057 0.000 0.415 98 R N -1.478 118.978 120.500 -0.072 0.000 2.090 98 R HA -0.207 4.077 4.340 -0.092 0.000 0.228 98 R C 1.810 178.085 176.300 -0.042 0.000 1.110 98 R CA 2.732 58.787 56.100 -0.074 0.000 0.973 98 R CB -0.201 30.049 30.300 -0.084 0.000 0.869 98 R HN -0.292 7.827 8.270 -0.070 0.109 0.440 99 A N -1.353 121.448 122.820 -0.032 0.000 2.067 99 A HA -0.108 4.207 4.320 -0.008 0.000 0.217 99 A C 1.156 178.739 177.584 -0.002 0.000 1.156 99 A CA 2.413 54.442 52.037 -0.014 0.000 0.683 99 A CB -0.419 18.571 19.000 -0.016 0.000 0.808 99 A HN 0.163 8.179 8.150 -0.040 0.110 0.455 100 K N -3.033 117.360 120.400 -0.012 0.000 2.161 100 K HA 0.105 4.433 4.320 0.013 0.000 0.205 100 K C 2.439 179.064 176.600 0.042 0.000 1.035 100 K CA 1.512 57.799 56.287 -0.001 0.000 0.970 100 K CB -0.090 32.384 32.500 -0.044 0.000 0.866 100 K HN 0.120 8.118 8.250 -0.029 0.235 0.461 101 T N 1.056 115.624 114.554 0.023 0.000 2.718 101 T HA -0.354 4.228 4.350 0.215 -0.103 0.266 101 T C 1.197 175.987 174.700 0.149 0.000 1.033 101 T CA 4.323 66.479 62.100 0.095 0.000 1.151 101 T CB -0.405 68.456 68.868 -0.012 0.000 0.853 101 T HN 0.247 8.362 8.240 -0.026 0.109 0.466 102 G N -3.050 105.805 108.800 0.092 0.000 2.403 102 G HA2 -0.118 3.940 3.960 0.163 0.000 0.216 102 G HA3 -0.118 3.896 3.960 0.089 0.000 0.216 102 G C 1.918 176.922 174.900 0.174 0.000 1.154 102 G CA 1.129 46.309 45.100 0.133 0.000 0.784 102 G HN -0.594 7.701 8.290 0.045 0.022 0.538 103 T N 4.336 118.968 114.554 0.131 0.000 2.777 103 T HA -0.241 4.169 4.350 0.100 0.000 0.266 103 T C 1.408 176.195 174.700 0.144 0.000 1.040 103 T CA 3.669 65.836 62.100 0.112 0.000 1.141 103 T CB -0.510 68.400 68.868 0.071 0.000 0.868 103 T HN 0.028 8.220 8.240 0.101 0.109 0.444 104 D N 0.029 120.554 120.400 0.208 0.000 2.403 104 D HA -0.126 4.606 4.640 0.154 0.000 0.227 104 D C 1.580 178.016 176.300 0.227 0.000 0.995 104 D CA 2.432 56.579 54.000 0.246 0.000 0.928 104 D CB -0.829 40.211 40.800 0.398 0.000 0.887 104 D HN -0.098 8.399 8.370 0.211 0.000 0.529 105 K N 1.295 121.866 120.400 0.286 0.000 2.103 105 K HA -0.336 3.995 4.320 0.019 0.000 0.207 105 K C 1.450 178.019 176.600 -0.052 0.000 1.048 105 K CA 3.547 59.937 56.287 0.170 0.000 0.930 105 K CB -0.307 32.383 32.500 0.317 0.000 0.716 105 K HN -0.519 7.693 8.250 0.304 0.221 0.444 106 T N 1.087 115.642 114.554 0.001 0.000 2.897 106 T HA -0.316 4.005 4.350 -0.048 0.000 0.271 106 T C 1.693 176.327 174.700 -0.110 0.000 1.084 106 T CA 4.201 66.275 62.100 -0.043 0.000 1.123 106 T CB -0.229 68.635 68.868 -0.006 0.000 0.865 106 T HN -0.511 7.748 8.240 0.060 0.017 0.496 107 L N -0.414 120.735 121.223 -0.123 0.000 2.049 107 L HA -0.185 4.074 4.340 -0.134 0.000 0.203 107 L C 1.451 178.138 176.870 -0.305 0.000 1.074 107 L CA 2.609 57.350 54.840 -0.164 0.000 0.749 107 L CB -0.434 41.568 42.059 -0.095 0.000 0.907 107 L HN -0.466 7.553 8.230 -0.077 0.165 0.439 108 V N -1.545 118.085 119.914 -0.473 0.000 2.490 108 V HA -0.479 3.243 4.120 -0.662 0.000 0.250 108 V C 2.008 177.738 176.094 -0.606 0.000 1.061 108 V CA 4.030 65.909 62.300 -0.701 0.000 1.064 108 V CB -0.851 30.241 31.823 -1.218 0.000 0.670 108 V HN -0.773 7.136 8.190 -0.469 0.000 0.461 109 K N -1.830 118.290 120.400 -0.468 0.000 2.148 109 K HA -0.293 3.789 4.320 -0.572 -0.106 0.204 109 K C 0.622 176.983 176.600 -0.397 0.000 1.050 109 K CA 2.826 58.851 56.287 -0.437 0.000 0.942 109 K CB -0.145 32.191 32.500 -0.273 0.000 0.724 109 K HN -0.030 7.961 8.250 -0.396 0.022 0.446 110 E N -2.422 117.587 120.200 -0.318 0.000 2.147 110 E HA -0.216 4.006 4.350 -0.213 0.000 0.199 110 E C 1.269 177.667 176.600 -0.338 0.000 1.005 110 E CA 2.129 58.370 56.400 -0.266 0.000 0.810 110 E CB -0.232 29.341 29.700 -0.212 0.000 0.736 110 E HN -0.543 7.521 8.360 -0.296 0.119 0.460 111 V N -4.269 115.370 119.914 -0.458 0.000 2.685 111 V HA -0.106 3.730 4.120 -0.473 0.000 0.244 111 V C 0.719 176.243 176.094 -0.951 0.000 1.054 111 V CA 1.066 63.010 62.300 -0.594 0.000 1.076 111 V CB 1.117 32.600 31.823 -0.567 0.000 0.725 111 V HN -0.666 7.222 8.190 -0.475 0.017 0.467 112 V N 0.374 119.757 119.914 -0.886 0.000 2.304 112 V HA -0.025 3.294 4.120 -1.334 0.000 0.262 112 V C -1.250 174.434 176.094 -0.683 0.000 1.061 112 V CA -0.475 61.281 62.300 -0.907 0.000 0.872 112 V CB -1.993 29.446 31.823 -0.640 0.000 1.077 112 V HN -0.599 7.085 8.190 -0.733 0.066 0.480 113 Q N 5.388 124.947 119.800 -0.402 0.000 2.404 113 Q HA 0.068 4.317 4.340 -0.153 0.000 0.262 113 Q C 0.514 176.625 176.000 0.184 0.000 0.846 113 Q CA 0.686 56.418 55.803 -0.119 0.000 0.978 113 Q CB 0.481 29.155 28.738 -0.107 0.000 1.156 113 Q HN -0.086 7.916 8.270 -0.446 0.000 0.548 114 N N -0.062 118.760 118.700 0.204 0.000 2.309 114 N HA -0.172 4.721 4.740 0.255 0.000 0.182 114 N C -0.071 175.743 175.510 0.506 0.000 1.018 114 N CA 1.831 55.071 53.050 0.317 0.000 0.876 114 N CB 0.540 39.199 38.487 0.287 0.000 0.972 114 N HN -0.196 8.237 8.380 0.088 0.000 0.434 115 F N -3.280 116.838 119.950 0.280 0.000 2.553 115 F HA 0.037 5.019 4.527 0.532 -0.137 0.292 115 F C -0.810 175.114 175.800 0.206 0.000 1.267 115 F CA -0.398 57.792 58.000 0.317 0.000 1.323 115 F CB -0.814 38.323 39.000 0.229 0.000 1.266 115 F HN -0.741 7.917 8.300 0.643 0.029 0.537 116 A N -0.194 122.232 122.820 -0.657 0.000 1.941 116 A HA 0.020 4.141 4.320 -0.331 0.000 0.214 116 A C -1.345 175.443 177.584 -1.328 0.000 1.368 116 A CA 0.905 52.515 52.037 -0.711 0.000 0.651 116 A CB 1.350 20.123 19.000 -0.380 0.000 1.064 116 A HN 0.164 7.991 8.150 -0.539 0.000 0.492 117 K N -4.063 115.370 120.400 -1.612 0.000 2.607 117 K HA 0.200 4.065 4.320 -0.759 0.000 0.287 117 K C -2.416 174.097 176.600 -0.144 0.000 0.996 117 K CA -1.155 54.648 56.287 -0.807 0.000 0.876 117 K CB 2.355 34.811 32.500 -0.074 0.000 1.496 117 K HN -0.413 7.018 8.250 -1.366 0.000 0.415 118 E N 0.345 120.815 120.200 0.451 0.000 2.200 118 E HA 0.177 4.966 4.350 0.499 -0.140 0.283 118 E C -1.384 175.580 176.600 0.605 0.000 1.015 118 E CA -0.948 55.765 56.400 0.522 0.000 0.819 118 E CB -0.067 29.930 29.700 0.495 0.000 1.081 118 E HN 0.204 8.833 8.360 0.449 0.000 0.397 119 F N 3.746 123.828 119.950 0.220 0.000 2.313 119 F HA 0.202 4.802 4.527 0.120 0.000 0.369 119 F C -0.465 175.460 175.800 0.209 0.000 1.109 119 F CA -3.334 54.765 58.000 0.165 0.000 1.132 119 F CB -0.033 39.040 39.000 0.122 0.000 1.291 119 F HN 0.730 9.138 8.300 0.411 0.138 0.496 120 V N 6.369 126.480 119.914 0.328 0.000 2.370 120 V HA 0.009 4.475 4.120 0.240 -0.202 0.257 120 V C -0.422 175.799 176.094 0.212 0.000 1.064 120 V CA 0.412 62.850 62.300 0.230 0.000 0.975 120 V CB -0.718 31.193 31.823 0.146 0.000 1.067 120 V HN 0.333 8.690 8.190 0.279 0.000 0.485 121 I N 7.106 127.847 120.570 0.284 0.000 2.562 121 I HA 0.232 4.547 4.170 0.242 0.000 0.301 121 I C -0.810 175.425 176.117 0.196 0.000 1.003 121 I CA -1.076 60.415 61.300 0.318 0.000 1.127 121 I CB 2.898 41.195 38.000 0.494 0.000 1.304 121 I HN 0.227 8.639 8.210 0.337 0.000 0.446 122 S N 1.737 117.494 115.700 0.096 0.000 2.589 122 S HA 0.260 4.461 4.470 -0.676 -0.137 0.235 122 S C -1.242 173.363 174.600 0.009 0.000 1.051 122 S CA 0.294 58.362 58.200 -0.221 0.000 0.978 122 S CB 1.981 65.082 63.200 -0.164 0.000 0.929 122 S HN 0.616 9.019 8.310 0.156 0.000 0.523 123 D N 0.810 121.407 120.400 0.329 0.000 2.391 123 D HA 0.216 5.093 4.640 0.395 0.000 0.245 123 D C 0.602 177.133 176.300 0.386 0.000 1.069 123 D CA -1.662 52.550 54.000 0.353 0.000 0.831 123 D CB 1.700 42.585 40.800 0.141 0.000 1.204 123 D HN -0.342 8.200 8.370 0.286 0.000 0.503 124 R N 4.471 125.127 120.500 0.260 0.000 2.117 124 R HA -0.373 3.835 4.340 -0.221 0.000 0.243 124 R C 2.124 178.433 176.300 0.015 0.000 1.143 124 R CA 3.390 59.462 56.100 -0.047 0.000 0.968 124 R CB -0.064 30.142 30.300 -0.158 0.000 0.863 124 R HN 0.599 9.077 8.270 0.347 0.000 0.444 125 K N -1.919 118.501 120.400 0.034 0.000 2.362 125 K HA -0.196 4.118 4.320 -0.010 0.000 0.202 125 K C 1.228 177.820 176.600 -0.013 0.000 1.045 125 K CA 2.060 58.345 56.287 -0.003 0.000 0.936 125 K CB -0.693 31.793 32.500 -0.024 0.000 0.747 125 K HN -0.594 7.862 8.250 0.057 -0.171 0.467 126 E N -4.430 115.804 120.200 0.056 0.000 2.431 126 E HA 0.071 4.363 4.350 -0.098 0.000 0.200 126 E C 0.331 177.138 176.600 0.346 0.000 0.995 126 E CA 0.296 56.761 56.400 0.109 0.000 0.915 126 E CB 1.273 31.054 29.700 0.134 0.000 0.930 126 E HN 0.031 8.248 8.360 0.108 0.208 0.496 127 L N -2.184 119.191 121.223 0.254 0.000 2.456 127 L HA -0.148 4.457 4.340 0.441 0.000 0.224 127 L C 0.209 177.298 176.870 0.366 0.000 1.148 127 L CA 1.041 56.067 54.840 0.311 0.000 0.825 127 L CB -0.216 41.865 42.059 0.038 0.000 0.937 127 L HN -0.215 7.955 8.230 0.158 0.155 0.450 128 E N -0.824 119.520 120.200 0.239 0.000 2.603 128 E HA -0.323 4.104 4.350 0.129 0.000 0.242 128 E C 0.576 177.253 176.600 0.128 0.000 1.083 128 E CA 0.520 57.017 56.400 0.161 0.000 0.950 128 E CB -0.833 28.933 29.700 0.110 0.000 0.952 128 E HN -0.615 7.796 8.360 0.190 0.063 0.498 129 E N 5.397 125.520 120.200 -0.129 0.000 2.236 129 E HA -0.486 3.806 4.350 -0.096 0.000 0.205 129 E C 0.556 177.105 176.600 -0.086 0.000 1.028 129 E CA 3.651 59.834 56.400 -0.362 0.000 0.827 129 E CB -0.055 28.922 29.700 -1.206 0.000 0.735 129 E HN 0.263 8.508 8.360 -0.193 0.000 0.470 130 D N -1.129 119.249 120.400 -0.036 0.000 2.104 130 D HA -0.310 4.324 4.640 -0.010 0.000 0.194 130 D C 2.282 178.626 176.300 0.075 0.000 0.994 130 D CA 3.240 57.250 54.000 0.018 0.000 0.830 130 D CB -0.643 40.178 40.800 0.034 0.000 0.959 130 D HN -0.019 8.282 8.370 -0.050 0.040 0.452 131 F N 0.877 120.817 119.950 -0.018 0.000 2.186 131 F HA -0.221 4.291 4.527 -0.025 0.000 0.299 131 F C 0.956 176.747 175.800 -0.015 0.000 1.090 131 F CA 2.497 60.490 58.000 -0.012 0.000 1.307 131 F CB 0.192 39.199 39.000 0.011 0.000 1.019 131 F HN 0.014 8.371 8.300 0.257 0.097 0.489 132 I N -1.064 119.413 120.570 -0.155 0.000 2.127 132 I HA -0.580 3.430 4.170 -0.266 0.000 0.241 132 I C 2.157 178.048 176.117 -0.378 0.000 1.075 132 I CA 2.425 63.580 61.300 -0.241 0.000 1.334 132 I CB -1.629 36.305 38.000 -0.111 0.000 1.040 132 I HN -0.589 7.581 8.210 0.067 0.081 0.405 133 R N -0.540 119.753 120.500 -0.346 0.000 2.115 133 R HA -0.447 3.628 4.340 -0.442 0.000 0.239 133 R C 2.523 178.693 176.300 -0.215 0.000 1.133 133 R CA 3.414 59.341 56.100 -0.288 0.000 0.935 133 R CB -0.686 29.551 30.300 -0.105 0.000 0.853 133 R HN -0.039 8.096 8.270 -0.225 0.000 0.433 134 S N -1.196 114.399 115.700 -0.174 0.000 2.389 134 S HA -0.396 4.019 4.470 -0.092 0.000 0.231 134 S C 2.150 176.636 174.600 -0.190 0.000 1.052 134 S CA 3.892 62.006 58.200 -0.142 0.000 1.053 134 S CB -0.618 62.526 63.200 -0.092 0.000 0.886 134 S HN -0.403 7.819 8.310 -0.145 0.000 0.456 135 E N 0.044 120.061 120.200 -0.306 0.000 2.051 135 E HA -0.316 3.860 4.350 -0.289 0.000 0.192 135 E C 2.049 178.580 176.600 -0.116 0.000 0.991 135 E CA 2.663 58.891 56.400 -0.287 0.000 0.799 135 E CB -0.403 28.994 29.700 -0.503 0.000 0.748 135 E HN -0.580 7.433 8.360 -0.405 0.103 0.449 136 L N -1.100 120.062 121.223 -0.101 0.000 2.141 136 L HA -0.382 3.932 4.340 -0.043 0.000 0.209 136 L C 1.932 178.751 176.870 -0.085 0.000 1.094 136 L CA 2.329 57.111 54.840 -0.098 0.000 0.763 136 L CB -0.491 41.445 42.059 -0.205 0.000 0.908 136 L HN -0.473 7.586 8.230 -0.162 0.074 0.437 137 K N -1.043 119.301 120.400 -0.093 0.000 2.160 137 K HA -0.294 3.993 4.320 -0.055 0.000 0.206 137 K C 1.215 177.785 176.600 -0.050 0.000 1.047 137 K CA 2.915 59.164 56.287 -0.064 0.000 0.930 137 K CB 0.109 32.573 32.500 -0.060 0.000 0.720 137 K HN 0.276 8.250 8.250 -0.121 0.205 0.450 138 K N -4.977 115.390 120.400 -0.056 0.000 2.350 138 K HA 0.020 4.321 4.320 -0.032 0.000 0.196 138 K C 0.150 176.729 176.600 -0.035 0.000 1.084 138 K CA -0.488 55.773 56.287 -0.042 0.000 0.967 138 K CB 0.332 32.806 32.500 -0.045 0.000 0.950 138 K HN -0.787 7.284 8.250 -0.072 0.136 0.512 139 A N 1.108 123.904 122.820 -0.040 0.000 2.500 139 A HA -0.323 3.990 4.320 -0.012 0.000 0.296 139 A C -1.037 176.538 177.584 -0.016 0.000 1.469 139 A CA 1.056 53.079 52.037 -0.024 0.000 0.793 139 A CB -1.863 17.119 19.000 -0.029 0.000 1.042 139 A HN 0.240 8.182 8.150 -0.052 0.177 0.409 140 G N -3.491 105.298 108.800 -0.019 0.000 2.591 140 G HA2 0.195 4.156 3.960 0.000 0.000 0.306 140 G HA3 0.195 4.151 3.960 -0.008 0.000 0.306 140 G C -1.664 173.237 174.900 0.001 0.000 1.334 140 G CA -0.665 44.431 45.100 -0.006 0.000 0.981 140 G HN -0.216 8.047 8.290 -0.032 0.008 0.491 141 G N -0.331 108.483 108.800 0.023 0.000 3.055 141 G HA2 -0.234 3.769 3.960 0.072 0.000 0.686 141 G HA3 -0.234 3.747 3.960 0.036 0.000 0.686 141 G C -1.858 173.087 174.900 0.076 0.000 1.087 141 G CA -0.777 44.354 45.100 0.051 0.000 0.779 141 G HN -0.013 8.291 8.290 0.023 0.000 0.599 142 A N 2.074 124.987 122.820 0.156 0.000 2.469 142 A HA 0.556 4.949 4.320 0.120 0.000 0.299 142 A C -1.106 176.631 177.584 0.255 0.000 1.098 142 A CA -0.953 51.203 52.037 0.198 0.000 0.737 142 A CB 2.627 21.756 19.000 0.214 0.000 1.312 142 A HN -0.075 8.198 8.150 0.206 0.000 0.414 143 N N 0.286 119.048 118.700 0.104 0.000 2.083 143 N HA -0.225 4.378 4.740 -0.228 0.000 0.190 143 N C -0.462 174.782 175.510 -0.442 0.000 1.047 143 N CA 0.719 53.688 53.050 -0.136 0.000 0.845 143 N CB -0.116 38.331 38.487 -0.067 0.000 1.025 143 N HN 0.293 8.738 8.380 0.109 0.000 0.428 144 Y N -5.702 114.616 120.300 0.029 0.000 4.144 144 Y HA -0.326 4.244 4.550 0.032 0.000 0.216 144 Y C -2.327 173.586 175.900 0.022 0.000 1.115 144 Y CA -0.747 57.369 58.100 0.027 0.000 1.729 144 Y CB -2.549 35.925 38.460 0.023 0.000 1.553 144 Y HN -0.260 8.099 8.280 0.132 0.000 0.633 145 D N -0.593 119.643 120.400 -0.273 0.000 2.256 145 D HA 0.107 4.642 4.640 -0.176 0.000 0.240 145 D C -1.242 175.013 176.300 -0.074 0.000 1.062 145 D CA -0.460 53.409 54.000 -0.219 0.000 0.832 145 D CB 0.499 41.121 40.800 -0.297 0.000 1.135 145 D HN -0.337 7.827 8.370 -0.242 0.061 0.484 146 A N 3.465 126.268 122.820 -0.029 0.000 2.540 146 A HA 0.162 4.474 4.320 -0.014 0.000 0.291 146 A C -1.554 176.032 177.584 0.004 0.000 1.083 146 A CA 0.202 52.236 52.037 -0.005 0.000 0.650 146 A CB 1.847 20.856 19.000 0.015 0.000 1.292 146 A HN 0.175 8.313 8.150 -0.021 0.000 0.435 147 Q N -0.157 119.647 119.800 0.006 0.000 2.347 147 Q HA 0.247 4.594 4.340 0.011 0.000 0.271 147 Q C -0.403 175.603 176.000 0.011 0.000 1.064 147 Q CA -0.110 55.698 55.803 0.008 0.000 0.800 147 Q CB 2.115 30.855 28.738 0.002 0.000 1.304 147 Q HN 0.234 8.507 8.270 0.006 0.000 0.438 148 S N 0.872 116.580 115.700 0.013 0.000 2.710 148 S HA 0.020 4.498 4.470 0.013 0.000 0.224 148 S C 0.140 174.746 174.600 0.009 0.000 0.948 148 S CA 0.811 59.018 58.200 0.012 0.000 0.949 148 S CB 0.430 63.639 63.200 0.014 0.000 0.778 148 S HN 0.113 8.431 8.310 0.013 0.000 0.498 149 E N 0.000 120.204 120.200 0.007 0.000 2.725 149 E HA 0.000 4.353 4.350 0.005 0.000 0.291 149 E CA 0.000 56.403 56.400 0.005 0.000 0.976 149 E CB 0.000 29.702 29.700 0.003 0.000 0.812 149 E HN 0.000 8.251 8.360 0.007 0.113 0.440