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 2k7h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVFTFEDEIN SPVAPATLYK ALVTDADNVI PKALDSFKSV ENVEGNGGPG DATA SEQUENCE TIKKITFLED GETKFVLHKI ESIDEANLGY SYSVVGGAAL PDTAEKITFD DATA SEQUENCE SKLVAGPNGG SAGKLTVKYE TKGDAEPNQD ELKTGKAKAD ALFKAIEAYL DATA SEQUENCE LAHPDYN 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 3.857 3.960 -0.172 0.000 0.244 1 G C 0.000 174.743 174.900 -0.262 0.000 0.946 1 G CA 0.000 44.996 45.100 -0.173 0.000 0.502 2 V N 1.148 120.737 119.914 -0.541 0.000 2.760 2 V HA 0.782 4.968 4.120 -0.150 -0.155 0.309 2 V C -1.291 174.374 176.094 -0.715 0.000 1.077 2 V CA -1.964 60.094 62.300 -0.402 0.000 0.910 2 V CB 3.262 34.948 31.823 -0.228 0.000 1.008 2 V HN -0.463 7.334 8.190 -0.656 0.000 0.424 3 F N 6.367 126.347 119.950 0.051 0.000 2.551 3 F HA 0.334 4.747 4.527 -0.191 0.000 0.316 3 F C -1.036 174.640 175.800 -0.206 0.000 1.089 3 F CA -1.551 56.389 58.000 -0.100 0.000 0.915 3 F CB 4.092 43.119 39.000 0.046 0.000 1.186 3 F HN 1.272 9.592 8.300 0.245 0.128 0.456 4 T N 3.983 118.344 114.554 -0.321 0.000 2.841 4 T HA 0.658 5.113 4.350 -0.098 -0.163 0.285 4 T C -1.402 172.967 174.700 -0.551 0.000 0.991 4 T CA -0.277 61.654 62.100 -0.282 0.000 0.966 4 T CB 1.979 70.735 68.868 -0.188 0.000 0.962 4 T HN 0.217 8.204 8.240 -0.422 0.000 0.438 5 F N 5.288 125.252 119.950 0.023 0.000 2.520 5 F HA 0.300 4.837 4.527 0.016 0.000 0.322 5 F C -1.753 174.046 175.800 -0.002 0.000 1.103 5 F CA -1.241 56.766 58.000 0.012 0.000 0.926 5 F CB 3.766 42.772 39.000 0.010 0.000 1.154 5 F HN 1.158 9.431 8.300 0.144 0.113 0.453 6 E N 3.979 124.276 120.200 0.161 0.000 2.171 6 E HA 0.340 4.872 4.350 0.074 -0.137 0.271 6 E C -1.796 174.855 176.600 0.085 0.000 0.916 6 E CA -1.354 55.098 56.400 0.087 0.000 0.774 6 E CB 2.831 32.555 29.700 0.039 0.000 1.128 6 E HN 0.280 8.743 8.360 0.170 0.000 0.403 7 D N 5.786 126.221 120.400 0.059 0.000 2.531 7 D HA 0.349 5.009 4.640 0.035 0.000 0.244 7 D C -2.111 174.193 176.300 0.007 0.000 1.090 7 D CA -1.420 52.600 54.000 0.033 0.000 0.989 7 D CB 3.891 44.709 40.800 0.029 0.000 1.433 7 D HN 0.911 9.180 8.370 0.054 0.133 0.492 8 E N -0.749 119.446 120.200 -0.010 0.000 2.227 8 E HA 0.306 4.647 4.350 -0.014 0.000 0.268 8 E C -0.682 175.882 176.600 -0.060 0.000 0.990 8 E CA -0.926 55.461 56.400 -0.022 0.000 0.856 8 E CB 2.399 32.092 29.700 -0.012 0.000 1.159 8 E HN 0.069 8.424 8.360 -0.008 0.000 0.401 9 I N 0.745 121.274 120.570 -0.068 0.000 2.509 9 I HA 0.216 4.262 4.170 -0.207 0.000 0.293 9 I C -1.827 174.248 176.117 -0.070 0.000 1.020 9 I CA -0.726 60.491 61.300 -0.139 0.000 1.088 9 I CB 2.850 40.747 38.000 -0.171 0.000 1.267 9 I HN -0.044 8.143 8.210 -0.038 0.000 0.430 10 N N 6.159 124.821 118.700 -0.064 0.000 2.336 10 N HA 0.448 5.352 4.740 0.033 -0.144 0.290 10 N C -1.695 173.869 175.510 0.090 0.000 1.058 10 N CA -0.409 52.653 53.050 0.020 0.000 0.865 10 N CB 3.802 42.299 38.487 0.017 0.000 1.581 10 N HN 0.303 8.606 8.380 -0.128 0.000 0.480 11 S N 1.814 117.592 115.700 0.131 0.000 2.543 11 S HA 0.584 5.162 4.470 0.180 0.000 0.271 11 S C -1.980 172.692 174.600 0.120 0.000 1.148 11 S CA -1.916 56.394 58.200 0.183 0.000 0.914 11 S CB 2.507 65.899 63.200 0.320 0.000 1.096 11 S HN 0.096 8.469 8.310 0.105 0.000 0.471 12 P HA -0.003 4.452 4.420 0.059 0.000 0.237 12 P C -0.882 176.457 177.300 0.065 0.000 1.178 12 P CA 0.708 63.847 63.100 0.065 0.000 0.766 12 P CB 0.137 31.867 31.700 0.049 0.000 0.876 13 V N -0.675 119.285 119.914 0.078 0.000 2.785 13 V HA -0.093 4.064 4.120 0.063 0.000 0.300 13 V C -1.393 174.754 176.094 0.088 0.000 1.062 13 V CA -1.648 60.696 62.300 0.074 0.000 1.029 13 V CB 1.660 33.520 31.823 0.062 0.000 1.024 13 V HN -0.499 7.671 8.190 0.095 0.077 0.477 14 A N 5.506 128.376 122.820 0.085 0.000 2.565 14 A HA 0.028 4.393 4.320 0.076 0.000 0.237 14 A C -0.601 177.049 177.584 0.109 0.000 1.053 14 A CA -0.870 51.219 52.037 0.087 0.000 0.755 14 A CB -0.942 18.107 19.000 0.081 0.000 0.980 14 A HN 0.169 8.368 8.150 0.081 0.000 0.506 15 P HA -0.172 4.347 4.420 0.165 0.000 0.219 15 P C 0.632 178.024 177.300 0.153 0.000 1.150 15 P CA 2.360 65.540 63.100 0.134 0.000 0.814 15 P CB 0.353 32.112 31.700 0.098 0.000 0.787 16 A N -1.846 121.043 122.820 0.116 0.000 1.929 16 A HA -0.206 4.190 4.320 0.127 0.000 0.216 16 A C 2.052 179.736 177.584 0.167 0.000 1.176 16 A CA 3.375 55.486 52.037 0.124 0.000 0.628 16 A CB -1.092 17.951 19.000 0.073 0.000 0.816 16 A HN 0.229 8.416 8.150 0.092 0.019 0.444 17 T N 1.590 116.233 114.554 0.149 0.000 2.896 17 T HA -0.223 4.229 4.350 0.170 0.000 0.263 17 T C 1.696 176.510 174.700 0.190 0.000 1.050 17 T CA 3.868 66.074 62.100 0.177 0.000 1.140 17 T CB -0.198 68.775 68.868 0.175 0.000 0.877 17 T HN -0.343 7.973 8.240 0.128 0.000 0.457 18 L N 1.644 122.961 121.223 0.156 0.000 2.093 18 L HA -0.282 4.073 4.340 0.025 0.000 0.208 18 L C 0.947 177.883 176.870 0.110 0.000 1.085 18 L CA 2.163 57.062 54.840 0.099 0.000 0.755 18 L CB -0.614 41.519 42.059 0.124 0.000 0.904 18 L HN -0.043 8.281 8.230 0.157 0.000 0.435 19 Y N -0.511 119.830 120.300 0.068 0.000 2.145 19 Y HA -0.562 4.026 4.550 0.064 0.000 0.286 19 Y C 1.343 177.244 175.900 0.002 0.000 1.145 19 Y CA 4.524 62.657 58.100 0.053 0.000 1.148 19 Y CB 0.029 38.536 38.460 0.078 0.000 0.981 19 Y HN -0.082 8.383 8.280 0.308 0.000 0.507 20 K N 0.147 120.641 120.400 0.156 0.000 2.026 20 K HA -0.335 3.991 4.320 0.010 0.000 0.208 20 K C 2.174 178.750 176.600 -0.039 0.000 1.048 20 K CA 2.694 59.013 56.287 0.053 0.000 0.929 20 K CB -0.222 32.355 32.500 0.128 0.000 0.713 20 K HN -0.403 8.014 8.250 0.278 0.000 0.439 21 A N -1.929 120.914 122.820 0.037 0.000 2.119 21 A HA -0.059 4.356 4.320 0.072 -0.052 0.217 21 A C 1.354 178.812 177.584 -0.210 0.000 1.153 21 A CA 2.142 54.169 52.037 -0.016 0.000 0.692 21 A CB -0.508 18.439 19.000 -0.088 0.000 0.799 21 A HN -0.194 8.020 8.150 0.107 0.000 0.458 22 L N -2.618 118.448 121.223 -0.260 0.000 2.084 22 L HA -0.208 3.939 4.340 -0.321 0.000 0.202 22 L C 1.099 177.662 176.870 -0.512 0.000 1.074 22 L CA 2.795 57.419 54.840 -0.360 0.000 0.757 22 L CB 0.370 42.245 42.059 -0.307 0.000 0.918 22 L HN -0.425 7.507 8.230 -0.214 0.170 0.444 23 V N -4.854 114.672 119.914 -0.648 0.000 2.581 23 V HA -0.065 3.652 4.120 -0.671 0.000 0.240 23 V C 1.881 177.757 176.094 -0.362 0.000 1.054 23 V CA 2.580 64.491 62.300 -0.649 0.000 1.076 23 V CB 0.152 31.466 31.823 -0.848 0.000 0.748 23 V HN 0.137 7.912 8.190 -0.691 0.000 0.474 24 T N 0.985 115.372 114.554 -0.278 0.000 2.732 24 T HA -0.163 4.112 4.350 -0.125 0.000 0.261 24 T C 0.876 175.502 174.700 -0.122 0.000 1.040 24 T CA 3.288 65.302 62.100 -0.143 0.000 1.145 24 T CB -0.061 68.763 68.868 -0.073 0.000 0.866 24 T HN -0.350 7.614 8.240 -0.325 0.081 0.427 25 D N 0.296 120.626 120.400 -0.116 0.000 2.358 25 D HA 0.146 4.733 4.640 -0.088 0.000 0.224 25 D C 0.169 176.351 176.300 -0.197 0.000 1.123 25 D CA -0.786 53.151 54.000 -0.105 0.000 0.833 25 D CB 0.111 40.916 40.800 0.008 0.000 0.946 25 D HN -0.151 7.962 8.370 -0.121 0.184 0.505 26 A N -0.047 122.637 122.820 -0.227 0.000 1.873 26 A HA -0.381 3.772 4.320 -0.285 -0.005 0.218 26 A C 1.610 179.074 177.584 -0.201 0.000 1.193 26 A CA 3.954 55.839 52.037 -0.253 0.000 0.629 26 A CB -0.394 18.435 19.000 -0.286 0.000 0.826 26 A HN -0.727 7.076 8.150 -0.230 0.210 0.447 27 D N -3.323 116.985 120.400 -0.154 0.000 2.219 27 D HA -0.220 4.371 4.640 -0.082 0.000 0.205 27 D C 0.963 177.147 176.300 -0.192 0.000 0.970 27 D CA 2.691 56.620 54.000 -0.119 0.000 0.851 27 D CB -0.261 40.496 40.800 -0.071 0.000 0.943 27 D HN 0.267 8.549 8.370 -0.146 0.000 0.488 28 N N -2.407 116.168 118.700 -0.208 0.000 2.395 28 N HA -0.051 4.523 4.740 -0.277 0.000 0.175 28 N C 1.817 177.112 175.510 -0.359 0.000 1.029 28 N CA 2.252 55.149 53.050 -0.254 0.000 0.897 28 N CB 0.490 38.876 38.487 -0.168 0.000 0.991 28 N HN -0.128 8.002 8.380 -0.181 0.142 0.441 29 V N 1.952 121.644 119.914 -0.370 0.000 2.446 29 V HA -0.279 3.425 4.120 -0.692 0.000 0.244 29 V C 1.463 177.316 176.094 -0.402 0.000 1.039 29 V CA 3.062 65.062 62.300 -0.501 0.000 1.045 29 V CB -0.106 31.431 31.823 -0.477 0.000 0.681 29 V HN 0.552 8.347 8.190 -0.302 0.214 0.459 30 I N 0.355 120.754 120.570 -0.286 0.000 2.145 30 I HA -0.389 3.700 4.170 -0.136 0.000 0.244 30 I C -1.015 175.000 176.117 -0.169 0.000 1.075 30 I CA 6.814 68.018 61.300 -0.160 0.000 1.332 30 I CB -2.632 35.343 38.000 -0.041 0.000 1.033 30 I HN 0.476 8.420 8.210 -0.266 0.106 0.410 31 P HA -0.173 3.708 4.420 -0.899 0.000 0.219 31 P C 0.682 177.751 177.300 -0.385 0.000 1.150 31 P CA 2.492 65.049 63.100 -0.905 0.000 0.814 31 P CB -0.443 30.295 31.700 -1.603 0.000 0.787 32 K N -3.150 117.020 120.400 -0.384 0.000 2.076 32 K HA -0.193 4.043 4.320 -0.141 0.000 0.204 32 K C 1.926 178.444 176.600 -0.137 0.000 1.051 32 K CA 2.205 58.324 56.287 -0.281 0.000 0.949 32 K CB -0.003 32.132 32.500 -0.610 0.000 0.726 32 K HN -0.849 7.030 8.250 -0.465 0.093 0.443 33 A N -1.580 121.109 122.820 -0.220 0.000 1.898 33 A HA -0.140 4.213 4.320 0.056 0.000 0.216 33 A C 0.232 177.821 177.584 0.010 0.000 1.181 33 A CA 1.989 53.986 52.037 -0.066 0.000 0.620 33 A CB 0.418 19.333 19.000 -0.142 0.000 0.819 33 A HN 0.350 8.167 8.150 -0.343 0.127 0.442 34 L N -1.489 119.749 121.223 0.024 0.000 2.363 34 L HA 0.047 4.429 4.340 0.071 0.000 0.286 34 L C -0.027 176.928 176.870 0.142 0.000 1.106 34 L CA -0.521 54.382 54.840 0.104 0.000 0.859 34 L CB 0.307 42.483 42.059 0.196 0.000 1.223 34 L HN -0.330 7.784 8.230 -0.015 0.107 0.446 35 D N 7.103 127.570 120.400 0.111 0.000 2.149 35 D HA -0.235 4.472 4.640 0.111 0.000 0.198 35 D C 0.445 176.825 176.300 0.134 0.000 0.990 35 D CA 2.900 56.967 54.000 0.112 0.000 0.839 35 D CB -0.163 40.688 40.800 0.086 0.000 0.948 35 D HN 0.150 8.574 8.370 0.089 0.000 0.460 36 S N -2.949 112.835 115.700 0.141 0.000 2.618 36 S HA 0.039 4.576 4.470 0.111 0.000 0.242 36 S C -0.220 174.476 174.600 0.159 0.000 0.972 36 S CA -1.171 57.107 58.200 0.130 0.000 1.004 36 S CB -0.149 63.115 63.200 0.106 0.000 0.778 36 S HN -0.624 7.753 8.310 0.135 0.014 0.459 37 F N 4.553 124.543 119.950 0.066 0.000 2.569 37 F HA -0.305 4.290 4.527 0.113 0.000 0.395 37 F C -0.839 174.994 175.800 0.056 0.000 1.028 37 F CA 1.514 59.556 58.000 0.071 0.000 1.158 37 F CB 0.582 39.602 39.000 0.033 0.000 1.023 37 F HN -0.276 8.037 8.300 0.322 0.181 0.547 38 K N 7.939 127.903 120.400 -0.727 0.000 2.029 38 K HA 0.039 4.201 4.320 -0.262 0.000 0.205 38 K C -0.684 175.411 176.600 -0.842 0.000 1.042 38 K CA 1.097 57.057 56.287 -0.545 0.000 0.949 38 K CB 1.655 33.947 32.500 -0.347 0.000 0.740 38 K HN 0.241 8.106 8.250 -0.641 0.000 0.442 39 S N -7.177 107.729 115.700 -1.323 0.000 2.645 39 S HA 0.058 4.367 4.470 -0.268 0.000 0.268 39 S C -3.185 171.256 174.600 -0.265 0.000 1.110 39 S CA -0.312 57.504 58.200 -0.640 0.000 0.823 39 S CB 1.863 64.957 63.200 -0.176 0.000 1.091 39 S HN -0.466 7.052 8.310 -1.321 0.000 0.466 40 V N 0.478 120.548 119.914 0.261 0.000 2.888 40 V HA 0.670 5.002 4.120 0.154 -0.120 0.309 40 V C -2.095 174.085 176.094 0.143 0.000 1.114 40 V CA -1.710 60.738 62.300 0.246 0.000 0.940 40 V CB 2.942 35.011 31.823 0.410 0.000 1.021 40 V HN 0.321 8.717 8.190 0.343 0.000 0.426 41 E N 5.833 126.089 120.200 0.094 0.000 2.413 41 E HA 0.342 4.728 4.350 0.061 0.000 0.277 41 E C -2.351 174.282 176.600 0.054 0.000 0.958 41 E CA -1.869 54.567 56.400 0.059 0.000 0.779 41 E CB 4.913 34.629 29.700 0.028 0.000 1.278 41 E HN 0.965 9.384 8.360 0.098 0.000 0.456 42 N N 3.360 122.085 118.700 0.043 0.000 2.422 42 N HA 0.070 4.918 4.740 0.056 -0.074 0.266 42 N C -0.046 175.484 175.510 0.033 0.000 1.007 42 N CA -0.174 52.902 53.050 0.044 0.000 0.941 42 N CB 0.439 38.949 38.487 0.038 0.000 1.115 42 N HN 0.388 8.789 8.380 0.036 0.000 0.492 43 V N -0.756 119.180 119.914 0.038 0.000 2.719 43 V HA 0.108 4.235 4.120 0.012 0.000 0.252 43 V C 0.158 176.268 176.094 0.027 0.000 1.065 43 V CA 0.697 63.012 62.300 0.025 0.000 1.086 43 V CB 0.493 32.333 31.823 0.029 0.000 0.700 43 V HN 0.134 8.355 8.190 0.051 0.000 0.467 44 E N -2.262 117.960 120.200 0.037 0.000 2.388 44 E HA 0.188 4.554 4.350 0.028 0.000 0.280 44 E C -1.621 175.003 176.600 0.041 0.000 1.019 44 E CA -0.622 55.800 56.400 0.035 0.000 0.806 44 E CB 4.130 33.852 29.700 0.037 0.000 1.246 44 E HN -0.403 7.962 8.360 0.046 0.022 0.443 45 G N 1.508 110.329 108.800 0.036 0.000 2.690 45 G HA2 -0.304 3.677 3.960 0.035 0.000 0.686 45 G HA3 -0.304 3.683 3.960 0.046 0.000 0.686 45 G C -1.114 173.805 174.900 0.032 0.000 1.277 45 G CA -0.115 45.008 45.100 0.038 0.000 0.799 45 G HN 0.250 8.558 8.290 0.030 0.000 0.613 46 N N 2.366 121.083 118.700 0.029 0.000 2.270 46 N HA 0.074 4.827 4.740 0.021 0.000 0.198 46 N C -0.131 175.392 175.510 0.021 0.000 1.117 46 N CA -0.506 52.558 53.050 0.023 0.000 0.845 46 N CB 0.025 38.523 38.487 0.019 0.000 0.980 46 N HN 0.142 8.541 8.380 0.031 0.000 0.486 47 G N -1.672 107.145 108.800 0.027 0.000 2.201 47 G HA2 -0.222 3.753 3.960 0.025 0.000 0.212 47 G HA3 -0.222 3.744 3.960 0.011 0.000 0.212 47 G C -0.079 174.836 174.900 0.025 0.000 0.994 47 G CA -0.015 45.098 45.100 0.021 0.000 0.644 47 G HN -0.162 8.071 8.290 0.035 0.078 0.508 48 G N 1.025 109.845 108.800 0.033 0.000 2.494 48 G HA2 0.274 4.256 3.960 0.037 0.000 0.270 48 G HA3 0.274 4.258 3.960 0.040 0.000 0.270 48 G C -2.197 172.739 174.900 0.059 0.000 1.423 48 G CA -1.689 43.436 45.100 0.041 0.000 1.055 48 G HN -0.625 7.619 8.290 0.033 0.065 0.536 49 P HA -0.194 4.291 4.420 0.108 0.000 0.276 49 P C -0.284 177.064 177.300 0.079 0.000 1.243 49 P CA 0.359 63.511 63.100 0.086 0.000 0.768 49 P CB 0.057 31.807 31.700 0.082 0.000 0.856 50 G N 5.055 113.910 108.800 0.093 0.000 2.176 50 G HA2 -0.285 3.847 3.960 0.089 0.000 0.253 50 G HA3 -0.285 3.715 3.960 0.067 0.000 0.253 50 G C -0.064 174.884 174.900 0.080 0.000 0.979 50 G CA -0.159 44.990 45.100 0.082 0.000 0.641 50 G HN 0.357 8.600 8.290 0.114 0.116 0.530 51 T N 3.779 118.382 114.554 0.082 0.000 2.899 51 T HA -0.051 4.337 4.350 0.063 0.000 0.295 51 T C -1.727 173.028 174.700 0.092 0.000 1.033 51 T CA 1.593 63.738 62.100 0.074 0.000 1.084 51 T CB 0.738 69.644 68.868 0.062 0.000 0.979 51 T HN -0.737 7.489 8.240 0.086 0.067 0.532 52 I N 3.354 123.974 120.570 0.083 0.000 2.362 52 I HA 0.578 4.992 4.170 0.125 -0.170 0.289 52 I C -0.961 175.212 176.117 0.092 0.000 0.994 52 I CA -3.106 58.253 61.300 0.099 0.000 1.158 52 I CB -0.059 37.992 38.000 0.084 0.000 1.315 52 I HN 1.066 9.172 8.210 0.068 0.145 0.451 53 K N 6.583 127.052 120.400 0.114 0.000 2.259 53 K HA 0.444 4.813 4.320 0.082 0.000 0.252 53 K C -2.021 174.643 176.600 0.107 0.000 0.936 53 K CA -1.394 54.955 56.287 0.102 0.000 0.810 53 K CB 3.508 36.072 32.500 0.106 0.000 1.143 53 K HN 0.375 8.712 8.250 0.145 0.000 0.427 54 K N 4.657 125.117 120.400 0.100 0.000 2.323 54 K HA 0.737 5.319 4.320 0.142 -0.176 0.259 54 K C -1.845 174.838 176.600 0.138 0.000 0.947 54 K CA -1.375 54.987 56.287 0.124 0.000 0.819 54 K CB 3.350 35.905 32.500 0.092 0.000 1.109 54 K HN 0.993 9.178 8.250 0.086 0.118 0.429 55 I N 7.025 127.698 120.570 0.171 0.000 2.530 55 I HA 0.400 4.676 4.170 0.178 0.000 0.297 55 I C -1.337 174.911 176.117 0.219 0.000 1.011 55 I CA -1.216 60.200 61.300 0.193 0.000 1.107 55 I CB 3.724 41.853 38.000 0.215 0.000 1.285 55 I HN 0.962 9.168 8.210 0.172 0.107 0.436 56 T N 7.087 121.690 114.554 0.081 0.000 2.824 56 T HA 0.801 5.372 4.350 0.088 -0.169 0.282 56 T C -0.770 173.901 174.700 -0.049 0.000 0.993 56 T CA -1.374 60.724 62.100 -0.004 0.000 0.967 56 T CB 1.310 70.097 68.868 -0.135 0.000 0.960 56 T HN 0.587 8.808 8.240 -0.031 0.000 0.441 57 F N 3.104 122.999 119.950 -0.091 0.000 2.588 57 F HA 0.503 4.936 4.527 -0.157 0.000 0.314 57 F C -3.044 172.723 175.800 -0.054 0.000 1.069 57 F CA -2.800 55.148 58.000 -0.088 0.000 0.931 57 F CB 3.072 42.059 39.000 -0.022 0.000 1.260 57 F HN 0.988 8.771 8.300 -0.668 0.117 0.465 58 L N 1.100 122.342 121.223 0.032 0.000 2.264 58 L HA 0.449 4.825 4.340 -0.161 -0.133 0.289 58 L C -0.968 175.963 176.870 0.102 0.000 1.044 58 L CA -0.804 54.017 54.840 -0.033 0.000 0.807 58 L CB 1.019 43.071 42.059 -0.011 0.000 1.192 58 L HN 0.084 8.391 8.230 0.130 0.000 0.425 59 E N 6.932 127.163 120.200 0.052 0.000 2.263 59 E HA 0.274 4.713 4.350 0.148 0.000 0.268 59 E C -1.260 175.375 176.600 0.059 0.000 0.884 59 E CA -1.004 55.478 56.400 0.136 0.000 0.766 59 E CB 2.890 32.764 29.700 0.291 0.000 1.196 59 E HN 0.681 9.000 8.360 -0.069 0.000 0.416 60 D N 6.373 126.805 120.400 0.054 0.000 2.772 60 D HA -0.273 4.385 4.640 0.030 0.000 0.233 60 D C -0.227 176.081 176.300 0.013 0.000 1.143 60 D CA 0.913 54.932 54.000 0.031 0.000 0.700 60 D CB -1.307 39.512 40.800 0.032 0.000 1.076 60 D HN 0.755 9.164 8.370 0.064 0.000 0.430 61 G N -5.594 103.211 108.800 0.008 0.000 2.175 61 G HA2 -0.434 3.521 3.960 -0.008 0.000 0.265 61 G HA3 -0.434 3.524 3.960 -0.004 0.000 0.265 61 G C -1.202 173.683 174.900 -0.024 0.000 0.979 61 G CA 0.185 45.281 45.100 -0.007 0.000 0.663 61 G HN 0.065 8.352 8.290 0.018 0.014 0.533 62 E N 0.639 120.819 120.200 -0.033 0.000 2.166 62 E HA 0.265 4.584 4.350 -0.051 0.000 0.275 62 E C -1.228 175.296 176.600 -0.126 0.000 0.941 62 E CA -1.847 54.517 56.400 -0.060 0.000 0.784 62 E CB 2.230 31.905 29.700 -0.042 0.000 1.115 62 E HN -0.075 8.054 8.360 -0.019 0.219 0.399 63 T N 7.347 121.820 114.554 -0.135 0.000 2.752 63 T HA -0.003 4.194 4.350 -0.256 0.000 0.295 63 T C -0.438 174.094 174.700 -0.280 0.000 0.923 63 T CA 1.949 63.924 62.100 -0.207 0.000 1.112 63 T CB 0.308 69.093 68.868 -0.139 0.000 0.884 63 T HN 0.361 8.545 8.240 -0.095 0.000 0.525 64 K N 6.614 126.644 120.400 -0.616 0.000 2.352 64 K HA 0.330 4.501 4.320 -0.248 0.000 0.240 64 K C -2.035 174.168 176.600 -0.661 0.000 1.017 64 K CA -1.575 54.274 56.287 -0.731 0.000 0.851 64 K CB 4.168 35.949 32.500 -1.197 0.000 1.261 64 K HN 0.646 8.409 8.250 -0.811 0.000 0.451 65 F N -3.542 116.216 119.950 -0.320 0.000 2.645 65 F HA 1.089 5.800 4.527 0.034 -0.164 0.310 65 F C -2.949 172.964 175.800 0.189 0.000 1.102 65 F CA -2.246 55.745 58.000 -0.016 0.000 0.952 65 F CB 3.757 42.715 39.000 -0.070 0.000 1.326 65 F HN -0.121 7.929 8.300 -0.416 0.000 0.456 66 V N -5.495 114.486 119.914 0.111 0.000 2.789 66 V HA 0.577 4.607 4.120 -0.334 -0.110 0.311 66 V C -1.952 174.072 176.094 -0.117 0.000 1.073 66 V CA -2.578 59.632 62.300 -0.151 0.000 0.921 66 V CB 3.181 34.891 31.823 -0.187 0.000 1.009 66 V HN 0.862 9.107 8.190 0.288 0.117 0.426 67 L N 3.006 124.122 121.223 -0.178 0.000 2.322 67 L HA 0.789 5.336 4.340 0.014 -0.198 0.281 67 L C -0.472 176.310 176.870 -0.147 0.000 1.014 67 L CA -1.312 53.495 54.840 -0.055 0.000 0.815 67 L CB 1.628 43.747 42.059 0.100 0.000 1.247 67 L HN 0.991 8.998 8.230 -0.213 0.095 0.421 68 H N 2.849 122.013 119.070 0.155 0.000 2.637 68 H HA 0.682 5.541 4.556 0.241 -0.158 0.363 68 H C -1.568 173.871 175.328 0.185 0.000 1.131 68 H CA -1.393 54.772 56.048 0.195 0.000 1.183 68 H CB 4.355 34.213 29.762 0.160 0.000 1.637 68 H HN 0.405 8.754 8.280 0.115 0.000 0.531 69 K N 2.286 122.908 120.400 0.370 0.000 2.328 69 K HA 0.947 5.592 4.320 0.208 -0.200 0.246 69 K C -1.789 174.974 176.600 0.273 0.000 0.955 69 K CA -2.582 53.854 56.287 0.249 0.000 0.817 69 K CB 4.385 36.994 32.500 0.181 0.000 1.208 69 K HN 0.825 9.233 8.250 0.445 0.109 0.432 70 I N 4.326 125.024 120.570 0.213 0.000 2.404 70 I HA 0.357 4.895 4.170 0.313 -0.181 0.293 70 I C -0.686 175.530 176.117 0.164 0.000 0.992 70 I CA -1.121 60.317 61.300 0.230 0.000 1.149 70 I CB 2.182 40.302 38.000 0.200 0.000 1.315 70 I HN -0.056 8.257 8.210 0.171 0.000 0.446 71 E N 7.396 127.688 120.200 0.154 0.000 2.216 71 E HA -0.044 4.357 4.350 0.084 0.000 0.192 71 E C -0.432 176.227 176.600 0.099 0.000 0.973 71 E CA 1.300 57.758 56.400 0.098 0.000 0.851 71 E CB 1.160 30.897 29.700 0.062 0.000 0.804 71 E HN 0.438 8.788 8.360 0.187 0.122 0.477 72 S N -3.306 112.474 115.700 0.132 0.000 2.608 72 S HA 0.059 4.596 4.470 0.111 0.000 0.285 72 S C -2.120 172.590 174.600 0.182 0.000 1.108 72 S CA 0.020 58.296 58.200 0.126 0.000 0.858 72 S CB 1.615 64.871 63.200 0.093 0.000 1.077 72 S HN -0.623 7.789 8.310 0.170 0.000 0.450 73 I N 0.567 121.239 120.570 0.171 0.000 2.441 73 I HA 0.075 4.436 4.170 0.319 0.000 0.295 73 I C -0.993 175.246 176.117 0.203 0.000 0.994 73 I CA -0.437 60.998 61.300 0.225 0.000 1.144 73 I CB 1.936 40.037 38.000 0.168 0.000 1.314 73 I HN 0.290 8.580 8.210 0.132 0.000 0.445 74 D N 7.070 127.630 120.400 0.266 0.000 2.443 74 D HA 0.349 5.062 4.640 0.122 0.000 0.281 74 D C -0.091 176.293 176.300 0.141 0.000 1.210 74 D CA -0.757 53.343 54.000 0.166 0.000 0.875 74 D CB 0.092 40.963 40.800 0.119 0.000 1.125 74 D HN 0.334 8.940 8.370 0.394 0.000 0.503 75 E N 2.857 123.156 120.200 0.166 0.000 2.110 75 E HA -0.342 4.062 4.350 0.089 0.000 0.193 75 E C 1.418 177.963 176.600 -0.091 0.000 0.988 75 E CA 3.717 60.173 56.400 0.094 0.000 0.804 75 E CB -0.185 29.622 29.700 0.177 0.000 0.745 75 E HN 0.421 8.885 8.360 0.174 0.000 0.458 76 A N 0.175 122.978 122.820 -0.028 0.000 1.892 76 A HA -0.237 4.060 4.320 -0.039 0.000 0.218 76 A C 0.688 178.219 177.584 -0.090 0.000 1.188 76 A CA 2.589 54.599 52.037 -0.044 0.000 0.631 76 A CB -0.709 18.284 19.000 -0.011 0.000 0.822 76 A HN 0.348 8.499 8.150 0.018 0.010 0.447 77 N N -4.210 114.434 118.700 -0.093 0.000 2.268 77 N HA 0.071 4.758 4.740 -0.089 0.000 0.204 77 N C -0.808 174.569 175.510 -0.222 0.000 1.124 77 N CA -0.730 52.257 53.050 -0.104 0.000 0.838 77 N CB -0.071 38.392 38.487 -0.040 0.000 0.994 77 N HN -0.547 7.799 8.380 -0.057 0.000 0.489 78 L N -4.063 116.871 121.223 -0.482 0.000 3.762 78 L HA -0.454 2.306 4.340 -2.633 0.000 0.460 78 L C -1.689 174.829 176.870 -0.588 0.000 1.255 78 L CA 0.825 54.922 54.840 -1.239 0.000 0.783 78 L CB -2.936 38.698 42.059 -0.707 0.000 1.600 78 L HN 0.089 7.834 8.230 -0.400 0.245 0.862 79 G N -4.353 104.432 108.800 -0.025 0.000 2.706 79 G HA2 0.806 5.190 3.960 0.538 0.000 0.297 79 G HA3 0.806 4.876 3.960 0.183 0.000 0.297 79 G C -3.199 172.038 174.900 0.563 0.000 1.403 79 G CA 0.023 45.352 45.100 0.381 0.000 0.954 79 G HN -0.212 7.922 8.290 -0.070 0.114 0.500 80 Y N -1.813 118.674 120.300 0.311 0.000 2.670 80 Y HA 0.871 5.658 4.550 0.199 -0.117 0.334 80 Y C -3.147 172.880 175.900 0.211 0.000 1.185 80 Y CA -2.645 55.593 58.100 0.230 0.000 1.053 80 Y CB 2.708 41.278 38.460 0.184 0.000 1.298 80 Y HN -0.110 8.328 8.280 0.264 0.000 0.459 81 S N 0.009 115.759 115.700 0.082 0.000 2.521 81 S HA 0.811 5.291 4.470 -0.224 -0.144 0.295 81 S C -1.676 173.054 174.600 0.217 0.000 1.098 81 S CA -1.251 56.934 58.200 -0.025 0.000 0.999 81 S CB 2.941 66.147 63.200 0.009 0.000 1.034 81 S HN -0.084 8.408 8.310 0.304 0.000 0.483 82 Y N 1.994 122.325 120.300 0.051 0.000 2.609 82 Y HA 1.033 5.891 4.550 0.173 -0.204 0.336 82 Y C -2.904 173.130 175.900 0.223 0.000 1.129 82 Y CA -2.071 56.134 58.100 0.176 0.000 1.040 82 Y CB 3.722 42.334 38.460 0.253 0.000 1.310 82 Y HN 0.738 8.907 8.280 -0.184 0.000 0.460 83 S N -1.486 114.342 115.700 0.214 0.000 2.579 83 S HA 0.472 5.068 4.470 0.113 -0.058 0.272 83 S C -2.316 172.528 174.600 0.406 0.000 1.141 83 S CA -1.120 57.183 58.200 0.171 0.000 0.843 83 S CB 3.823 67.042 63.200 0.032 0.000 1.122 83 S HN 0.739 9.172 8.310 0.376 0.103 0.468 84 V N 2.220 122.385 119.914 0.418 0.000 2.465 84 V HA 0.429 5.044 4.120 0.490 -0.200 0.279 84 V C -0.960 175.243 176.094 0.183 0.000 1.045 84 V CA -1.109 61.424 62.300 0.388 0.000 0.938 84 V CB 1.618 33.667 31.823 0.378 0.000 0.986 84 V HN -0.259 8.152 8.190 0.367 0.000 0.467 85 V N 7.039 127.035 119.914 0.137 0.000 3.432 85 V HA 0.293 4.455 4.120 0.069 0.000 0.298 85 V C -0.694 175.445 176.094 0.075 0.000 1.464 85 V CA -0.941 61.412 62.300 0.089 0.000 1.046 85 V CB 1.178 33.057 31.823 0.094 0.000 0.887 85 V HN -0.213 8.062 8.190 0.142 0.000 0.441 86 G N -2.108 106.727 108.800 0.058 0.000 2.632 86 G HA2 0.187 4.180 3.960 0.056 0.000 0.292 86 G HA3 0.187 4.243 3.960 0.160 0.000 0.292 86 G C -2.163 172.672 174.900 -0.107 0.000 1.465 86 G CA -0.541 44.596 45.100 0.061 0.000 0.824 86 G HN -0.990 7.325 8.290 0.042 0.000 0.509 87 G N -1.528 107.069 108.800 -0.339 0.000 2.541 87 G HA2 -0.316 2.585 3.960 -1.850 0.000 0.686 87 G HA3 -0.316 3.314 3.960 -0.629 -0.047 0.686 87 G C -0.152 174.521 174.900 -0.377 0.000 1.286 87 G CA -0.493 44.122 45.100 -0.808 0.000 0.894 87 G HN -0.327 7.854 8.290 -0.182 0.000 0.575 88 A N -0.496 122.150 122.820 -0.290 0.000 2.178 88 A HA -0.192 4.080 4.320 -0.080 0.000 0.218 88 A C -0.094 177.473 177.584 -0.029 0.000 1.157 88 A CA 2.058 54.046 52.037 -0.083 0.000 0.689 88 A CB -0.180 18.841 19.000 0.036 0.000 0.787 88 A HN 0.074 8.012 8.150 -0.354 0.000 0.465 89 A N -2.868 119.927 122.820 -0.042 0.000 2.291 89 A HA 0.056 4.406 4.320 0.050 0.000 0.220 89 A C -0.218 177.400 177.584 0.056 0.000 1.262 89 A CA 0.073 52.129 52.037 0.032 0.000 0.867 89 A CB -0.289 18.747 19.000 0.060 0.000 0.888 89 A HN -0.209 7.811 8.150 -0.103 0.068 0.487 90 L N 0.241 121.473 121.223 0.015 0.000 2.353 90 L HA 0.458 4.820 4.340 0.037 0.000 0.270 90 L C -2.479 174.406 176.870 0.025 0.000 1.003 90 L CA -2.899 51.954 54.840 0.022 0.000 0.862 90 L CB 2.427 44.489 42.059 0.005 0.000 1.221 90 L HN -0.812 7.288 8.230 -0.019 0.118 0.430 91 P HA 0.256 4.716 4.420 0.067 0.000 0.272 91 P C -0.950 176.378 177.300 0.047 0.000 1.223 91 P CA -0.838 62.302 63.100 0.066 0.000 0.784 91 P CB 0.886 32.666 31.700 0.133 0.000 0.923 92 D N 0.732 121.166 120.400 0.056 0.000 2.194 92 D HA -0.115 4.546 4.640 0.035 0.000 0.204 92 D C 0.744 177.080 176.300 0.060 0.000 0.964 92 D CA 2.393 56.422 54.000 0.047 0.000 0.846 92 D CB -0.410 40.416 40.800 0.044 0.000 0.962 92 D HN 0.508 8.915 8.370 0.062 0.000 0.490 93 T N -6.139 108.472 114.554 0.094 0.000 3.160 93 T HA -0.071 4.338 4.350 0.099 0.000 0.257 93 T C -1.494 173.302 174.700 0.160 0.000 1.147 93 T CA -0.067 62.109 62.100 0.127 0.000 1.064 93 T CB -0.064 68.894 68.868 0.150 0.000 0.949 93 T HN -0.113 8.189 8.240 0.103 0.000 0.526 94 A N -0.375 122.491 122.820 0.076 0.000 2.343 94 A HA 0.398 4.812 4.320 -0.042 -0.120 0.308 94 A C -0.732 176.774 177.584 -0.130 0.000 1.092 94 A CA -1.872 50.094 52.037 -0.118 0.000 0.751 94 A CB 1.894 20.544 19.000 -0.585 0.000 1.203 94 A HN -0.996 6.998 8.150 0.062 0.194 0.452 95 E N 3.601 123.733 120.200 -0.113 0.000 2.038 95 E HA -0.323 4.003 4.350 -0.040 0.000 0.195 95 E C -0.356 176.186 176.600 -0.097 0.000 1.000 95 E CA 3.395 59.750 56.400 -0.075 0.000 0.803 95 E CB 0.570 30.234 29.700 -0.059 0.000 0.750 95 E HN -0.160 8.057 8.360 -0.100 0.082 0.448 96 K N -6.959 113.346 120.400 -0.159 0.000 2.607 96 K HA 0.197 4.461 4.320 -0.093 0.000 0.287 96 K C -2.390 174.078 176.600 -0.219 0.000 0.996 96 K CA -0.686 55.522 56.287 -0.131 0.000 0.876 96 K CB 4.258 36.718 32.500 -0.067 0.000 1.496 96 K HN -0.655 7.470 8.250 -0.208 0.000 0.415 97 I N 0.192 120.663 120.570 -0.165 0.000 2.465 97 I HA 0.691 4.831 4.170 -0.341 -0.175 0.291 97 I C -1.014 174.883 176.117 -0.367 0.000 1.014 97 I CA -1.463 59.664 61.300 -0.288 0.000 1.093 97 I CB 3.441 41.322 38.000 -0.199 0.000 1.267 97 I HN 0.057 8.230 8.210 -0.062 0.000 0.431 98 T N 7.233 121.473 114.554 -0.522 0.000 2.859 98 T HA 0.313 4.457 4.350 -0.345 0.000 0.281 98 T C -1.277 172.900 174.700 -0.872 0.000 1.005 98 T CA -0.523 61.280 62.100 -0.495 0.000 1.025 98 T CB 1.560 70.258 68.868 -0.283 0.000 0.977 98 T HN 0.458 8.307 8.240 -0.475 0.106 0.458 99 F N 3.888 123.500 119.950 -0.564 0.000 2.507 99 F HA 0.489 4.961 4.527 -0.322 -0.139 0.328 99 F C -1.962 173.552 175.800 -0.478 0.000 1.136 99 F CA -1.144 56.493 58.000 -0.605 0.000 0.930 99 F CB 3.151 41.452 39.000 -1.165 0.000 1.166 99 F HN 1.111 8.986 8.300 -0.533 0.104 0.436 100 D N 4.865 125.190 120.400 -0.125 0.000 2.461 100 D HA 0.456 4.974 4.640 -0.204 0.000 0.240 100 D C -1.477 174.777 176.300 -0.077 0.000 1.094 100 D CA -1.028 52.892 54.000 -0.132 0.000 0.868 100 D CB 2.420 43.162 40.800 -0.097 0.000 1.062 100 D HN 0.670 8.991 8.370 -0.081 0.000 0.530 101 S N 6.596 122.218 115.700 -0.131 0.000 2.503 101 S HA 0.747 5.401 4.470 0.015 -0.175 0.301 101 S C -1.791 172.837 174.600 0.046 0.000 1.087 101 S CA -1.747 56.446 58.200 -0.011 0.000 1.042 101 S CB 2.771 66.013 63.200 0.070 0.000 1.043 101 S HN -0.366 7.751 8.310 -0.322 0.000 0.489 102 K N 4.325 124.777 120.400 0.087 0.000 2.295 102 K HA 0.425 4.850 4.320 0.175 0.000 0.239 102 K C -1.993 174.692 176.600 0.142 0.000 0.991 102 K CA -1.866 54.493 56.287 0.120 0.000 0.845 102 K CB 3.691 36.225 32.500 0.056 0.000 1.197 102 K HN -0.057 8.230 8.250 0.062 0.000 0.441 103 L N 0.915 122.208 121.223 0.117 0.000 2.406 103 L HA 0.626 5.179 4.340 0.120 -0.141 0.272 103 L C -0.781 176.103 176.870 0.023 0.000 0.980 103 L CA -1.355 53.548 54.840 0.106 0.000 0.831 103 L CB 1.412 43.586 42.059 0.192 0.000 1.253 103 L HN 0.061 8.331 8.230 0.068 0.000 0.406 104 V N -3.480 116.454 119.914 0.033 0.000 2.841 104 V HA 0.435 4.550 4.120 -0.009 0.000 0.310 104 V C -1.553 174.555 176.094 0.023 0.000 1.090 104 V CA -2.986 59.321 62.300 0.011 0.000 0.930 104 V CB 4.162 35.989 31.823 0.008 0.000 1.014 104 V HN 1.073 9.174 8.190 0.052 0.119 0.425 105 A N 3.664 126.494 122.820 0.016 0.000 2.498 105 A HA -0.008 4.333 4.320 0.034 0.000 0.239 105 A C 0.052 177.649 177.584 0.022 0.000 1.068 105 A CA 0.535 52.586 52.037 0.024 0.000 0.766 105 A CB 0.249 19.260 19.000 0.017 0.000 1.003 105 A HN 0.184 8.338 8.150 0.005 0.000 0.497 106 G N 0.479 109.295 108.800 0.026 0.000 2.569 106 G HA2 0.384 4.355 3.960 0.018 0.000 0.300 106 G HA3 0.384 4.359 3.960 0.025 0.000 0.300 106 G C -1.488 173.424 174.900 0.021 0.000 1.269 106 G CA -1.417 43.697 45.100 0.022 0.000 0.959 106 G HN -0.039 8.270 8.290 0.032 0.000 0.478 107 P HA 0.033 4.462 4.420 0.015 0.000 0.230 107 P C -0.087 177.223 177.300 0.017 0.000 1.158 107 P CA 0.603 63.713 63.100 0.016 0.000 0.769 107 P CB 0.509 32.216 31.700 0.013 0.000 0.807 108 N N -2.266 116.446 118.700 0.020 0.000 2.364 108 N HA -0.177 4.575 4.740 0.019 0.000 0.183 108 N C 0.875 176.399 175.510 0.024 0.000 1.022 108 N CA 0.320 53.383 53.050 0.022 0.000 0.883 108 N CB -0.306 38.196 38.487 0.025 0.000 0.965 108 N HN -0.149 8.185 8.380 0.021 0.058 0.438 109 G N -1.674 107.141 108.800 0.026 0.000 2.131 109 G HA2 -0.237 3.739 3.960 0.026 0.000 0.201 109 G HA3 -0.237 3.738 3.960 0.024 0.000 0.201 109 G C -1.097 173.824 174.900 0.035 0.000 1.000 109 G CA 0.179 45.295 45.100 0.027 0.000 0.680 109 G HN -0.221 8.046 8.290 0.026 0.038 0.514 110 G N -1.473 107.352 108.800 0.042 0.000 3.039 110 G HA2 0.379 4.372 3.960 0.055 0.000 0.202 110 G HA3 0.379 4.472 3.960 0.057 -0.098 0.202 110 G C -2.073 172.866 174.900 0.065 0.000 1.151 110 G CA -0.530 44.602 45.100 0.055 0.000 0.836 110 G HN -0.621 7.693 8.290 0.039 0.000 0.598 111 S N -0.420 115.330 115.700 0.084 0.000 2.537 111 S HA 0.322 4.843 4.470 0.085 0.000 0.301 111 S C -1.435 173.215 174.600 0.085 0.000 1.092 111 S CA -1.249 57.009 58.200 0.098 0.000 1.048 111 S CB 2.343 65.629 63.200 0.143 0.000 1.053 111 S HN 0.555 8.807 8.310 0.090 0.112 0.501 112 A N 0.350 123.213 122.820 0.072 0.000 2.594 112 A HA 0.897 5.413 4.320 0.044 -0.169 0.291 112 A C -1.971 175.643 177.584 0.049 0.000 1.105 112 A CA -1.272 50.795 52.037 0.050 0.000 0.694 112 A CB 3.620 22.641 19.000 0.035 0.000 1.291 112 A HN -0.278 7.917 8.150 0.074 0.000 0.410 113 G N -3.102 105.717 108.800 0.032 0.000 2.328 113 G HA2 0.057 4.036 3.960 0.031 0.000 0.295 113 G HA3 0.057 4.289 3.960 0.054 -0.240 0.295 113 G C -3.530 171.380 174.900 0.016 0.000 1.413 113 G CA 0.547 45.667 45.100 0.034 0.000 0.817 113 G HN -0.436 7.865 8.290 0.019 0.000 0.546 114 K N -1.290 119.121 120.400 0.018 0.000 2.164 114 K HA 0.252 4.574 4.320 0.003 0.000 0.258 114 K C -1.968 174.639 176.600 0.011 0.000 0.951 114 K CA -0.780 55.512 56.287 0.009 0.000 0.844 114 K CB 2.324 34.829 32.500 0.009 0.000 1.099 114 K HN -0.039 8.226 8.250 0.025 0.000 0.435 115 L N 4.256 125.483 121.223 0.008 0.000 2.346 115 L HA 0.527 5.009 4.340 0.025 -0.126 0.276 115 L C -1.928 174.963 176.870 0.035 0.000 1.006 115 L CA -1.415 53.439 54.840 0.022 0.000 0.817 115 L CB 3.930 45.997 42.059 0.012 0.000 1.272 115 L HN 1.132 9.264 8.230 0.005 0.101 0.421 116 T N 8.985 123.559 114.554 0.032 0.000 2.841 116 T HA 0.477 4.992 4.350 0.041 -0.141 0.285 116 T C -1.647 173.053 174.700 0.001 0.000 0.991 116 T CA -0.151 61.960 62.100 0.018 0.000 0.966 116 T CB 1.801 70.657 68.868 -0.020 0.000 0.962 116 T HN 0.686 8.842 8.240 0.029 0.102 0.438 117 V N 7.814 127.747 119.914 0.031 0.000 2.459 117 V HA 0.438 4.516 4.120 -0.288 -0.131 0.295 117 V C -2.147 173.910 176.094 -0.061 0.000 1.029 117 V CA -1.041 61.214 62.300 -0.076 0.000 0.874 117 V CB 2.526 34.396 31.823 0.078 0.000 0.985 117 V HN 1.393 9.519 8.190 0.095 0.121 0.438 118 K N 6.749 127.008 120.400 -0.234 0.000 2.307 118 K HA 0.576 5.024 4.320 -0.012 -0.135 0.263 118 K C -1.880 174.694 176.600 -0.044 0.000 0.973 118 K CA -1.506 54.716 56.287 -0.108 0.000 0.846 118 K CB 2.981 35.378 32.500 -0.172 0.000 1.100 118 K HN 0.738 8.685 8.250 -0.505 0.000 0.438 119 Y N 8.210 128.535 120.300 0.043 0.000 2.334 119 Y HA 0.195 4.757 4.550 0.019 0.000 0.336 119 Y C -2.806 173.175 175.900 0.135 0.000 0.960 119 Y CA -1.040 57.131 58.100 0.118 0.000 1.164 119 Y CB 3.134 41.767 38.460 0.289 0.000 1.155 119 Y HN 1.308 9.649 8.280 0.304 0.121 0.478 120 E N 9.520 129.564 120.200 -0.260 0.000 2.214 120 E HA 0.587 5.031 4.350 0.001 -0.093 0.274 120 E C -1.325 175.225 176.600 -0.084 0.000 0.977 120 E CA -2.015 54.320 56.400 -0.108 0.000 0.827 120 E CB 3.870 33.484 29.700 -0.144 0.000 1.130 120 E HN 0.034 8.067 8.360 -0.546 0.000 0.394 121 T N 0.595 115.204 114.554 0.092 0.000 2.908 121 T HA 0.529 5.136 4.350 0.166 -0.156 0.290 121 T C 0.687 175.430 174.700 0.071 0.000 1.034 121 T CA -2.301 59.902 62.100 0.173 0.000 1.010 121 T CB 3.248 72.324 68.868 0.347 0.000 1.068 121 T HN 0.728 8.909 8.240 0.054 0.092 0.481 122 K N 1.327 121.769 120.400 0.070 0.000 2.089 122 K HA -0.421 3.910 4.320 0.019 0.000 0.210 122 K C 0.472 177.092 176.600 0.033 0.000 1.048 122 K CA 2.661 58.971 56.287 0.039 0.000 0.926 122 K CB 0.219 32.746 32.500 0.045 0.000 0.714 122 K HN 0.240 8.547 8.250 0.096 0.000 0.448 123 G N -3.100 105.731 108.800 0.051 0.000 2.680 123 G HA2 -0.065 3.903 3.960 0.014 0.000 0.092 123 G HA3 -0.065 3.909 3.960 0.024 0.000 0.092 123 G C -1.738 173.192 174.900 0.051 0.000 1.097 123 G CA 0.367 45.486 45.100 0.032 0.000 1.368 123 G HN -0.730 7.604 8.290 0.080 0.004 0.619 124 D N 2.377 122.805 120.400 0.046 0.000 2.123 124 D HA -0.191 4.479 4.640 0.050 0.000 0.196 124 D C 1.049 177.401 176.300 0.086 0.000 0.992 124 D CA 1.433 55.466 54.000 0.055 0.000 0.833 124 D CB -0.251 40.573 40.800 0.040 0.000 0.954 124 D HN 0.026 8.418 8.370 0.035 0.000 0.455 125 A N 0.630 123.502 122.820 0.086 0.000 2.567 125 A HA -0.130 4.240 4.320 0.085 0.000 0.240 125 A C -1.560 176.124 177.584 0.166 0.000 1.053 125 A CA 1.104 53.203 52.037 0.104 0.000 0.755 125 A CB 0.347 19.402 19.000 0.093 0.000 0.978 125 A HN -0.427 7.766 8.150 0.071 0.000 0.507 126 E N 0.933 121.227 120.200 0.156 0.000 2.304 126 E HA 0.286 4.838 4.350 0.336 0.000 0.277 126 E C -2.817 173.789 176.600 0.011 0.000 0.898 126 E CA -2.818 53.708 56.400 0.210 0.000 0.764 126 E CB 3.392 33.301 29.700 0.347 0.000 1.216 126 E HN 0.020 8.443 8.360 0.104 0.000 0.419 127 P HA 0.103 4.589 4.420 -0.130 -0.144 0.276 127 P C -1.110 175.997 177.300 -0.322 0.000 1.230 127 P CA -0.521 62.436 63.100 -0.239 0.000 0.776 127 P CB 0.543 31.996 31.700 -0.412 0.000 0.888 128 N N 2.032 120.604 118.700 -0.214 0.000 2.235 128 N HA -0.185 4.448 4.740 -0.177 0.000 0.231 128 N C 1.417 176.776 175.510 -0.252 0.000 1.330 128 N CA -0.434 52.501 53.050 -0.192 0.000 0.898 128 N CB 0.359 38.773 38.487 -0.120 0.000 1.151 128 N HN -0.232 8.183 8.380 -0.157 -0.130 0.472 129 Q N -0.352 119.332 119.800 -0.192 0.000 2.079 129 Q HA -0.356 3.831 4.340 -0.254 0.000 0.200 129 Q C 1.512 177.380 176.000 -0.220 0.000 0.974 129 Q CA 4.305 59.986 55.803 -0.203 0.000 0.840 129 Q CB -0.131 28.539 28.738 -0.115 0.000 0.898 129 Q HN 0.546 8.731 8.270 -0.141 0.000 0.430 130 D N -0.320 119.983 120.400 -0.161 0.000 2.104 130 D HA -0.225 4.333 4.640 -0.136 0.000 0.194 130 D C 2.367 178.569 176.300 -0.163 0.000 0.994 130 D CA 3.256 57.172 54.000 -0.140 0.000 0.830 130 D CB -0.963 39.779 40.800 -0.096 0.000 0.959 130 D HN 0.250 8.539 8.370 -0.134 0.000 0.452 131 E N -0.480 119.616 120.200 -0.174 0.000 2.085 131 E HA -0.297 3.981 4.350 -0.121 0.000 0.194 131 E C 2.487 178.940 176.600 -0.244 0.000 0.994 131 E CA 2.823 59.118 56.400 -0.174 0.000 0.801 131 E CB -0.262 29.334 29.700 -0.174 0.000 0.743 131 E HN 0.057 8.316 8.360 -0.168 0.000 0.453 132 L N -1.535 119.468 121.223 -0.366 0.000 2.083 132 L HA -0.387 3.654 4.340 -0.499 0.000 0.209 132 L C 1.928 178.572 176.870 -0.376 0.000 1.083 132 L CA 2.949 57.497 54.840 -0.487 0.000 0.752 132 L CB -0.515 41.117 42.059 -0.712 0.000 0.899 132 L HN -0.428 7.495 8.230 -0.367 0.087 0.433 133 K N -0.888 119.324 120.400 -0.314 0.000 2.032 133 K HA -0.373 3.791 4.320 -0.260 0.000 0.209 133 K C 2.555 179.076 176.600 -0.132 0.000 1.048 133 K CA 3.630 59.783 56.287 -0.222 0.000 0.927 133 K CB -0.319 32.079 32.500 -0.170 0.000 0.712 133 K HN -0.360 7.602 8.250 -0.304 0.106 0.441 134 T N 0.910 115.400 114.554 -0.106 0.000 2.803 134 T HA -0.332 3.993 4.350 -0.040 0.000 0.269 134 T C 2.214 176.904 174.700 -0.017 0.000 1.052 134 T CA 4.183 66.252 62.100 -0.051 0.000 1.136 134 T CB -0.848 67.995 68.868 -0.042 0.000 0.864 134 T HN -0.431 7.733 8.240 -0.127 0.000 0.467 135 G N 0.743 109.530 108.800 -0.021 0.000 2.418 135 G HA2 -0.321 3.703 3.960 0.107 0.000 0.217 135 G HA3 -0.321 3.699 3.960 0.099 0.000 0.217 135 G C 0.473 175.437 174.900 0.106 0.000 1.158 135 G CA 1.733 46.878 45.100 0.075 0.000 0.771 135 G HN -0.366 7.763 8.290 -0.082 0.112 0.545 136 K N 1.854 122.275 120.400 0.036 0.000 2.062 136 K HA -0.296 4.136 4.320 0.187 0.000 0.205 136 K C 1.554 178.187 176.600 0.053 0.000 1.051 136 K CA 2.562 58.893 56.287 0.074 0.000 0.941 136 K CB 0.057 32.548 32.500 -0.015 0.000 0.719 136 K HN -0.460 7.675 8.250 -0.050 0.085 0.440 137 A N -1.743 121.085 122.820 0.013 0.000 2.024 137 A HA -0.278 4.047 4.320 0.010 0.000 0.220 137 A C 1.705 179.302 177.584 0.022 0.000 1.164 137 A CA 3.011 55.054 52.037 0.010 0.000 0.643 137 A CB -0.835 18.162 19.000 -0.006 0.000 0.806 137 A HN 0.130 8.273 8.150 -0.012 0.000 0.451 138 K N -1.744 118.678 120.400 0.036 0.000 2.025 138 K HA -0.313 4.012 4.320 0.010 0.000 0.207 138 K C 1.776 178.383 176.600 0.013 0.000 1.049 138 K CA 3.092 59.396 56.287 0.028 0.000 0.933 138 K CB -0.155 32.378 32.500 0.056 0.000 0.714 138 K HN -0.431 7.717 8.250 0.047 0.130 0.438 139 A N -1.322 121.513 122.820 0.025 0.000 1.855 139 A HA -0.203 4.046 4.320 -0.118 0.000 0.215 139 A C 2.600 180.184 177.584 0.001 0.000 1.191 139 A CA 2.874 54.876 52.037 -0.059 0.000 0.613 139 A CB -0.841 18.083 19.000 -0.128 0.000 0.829 139 A HN -0.662 7.536 8.150 0.080 0.000 0.442 140 D N -0.845 119.576 120.400 0.036 0.000 2.228 140 D HA -0.372 4.323 4.640 0.092 0.000 0.203 140 D C 1.979 178.334 176.300 0.091 0.000 0.988 140 D CA 3.150 57.191 54.000 0.069 0.000 0.864 140 D CB -0.813 40.010 40.800 0.038 0.000 0.928 140 D HN -0.116 8.278 8.370 0.041 0.000 0.469 141 A N -1.050 121.795 122.820 0.042 0.000 1.972 141 A HA -0.182 4.159 4.320 0.034 0.000 0.219 141 A C 2.219 179.810 177.584 0.011 0.000 1.169 141 A CA 2.841 54.891 52.037 0.023 0.000 0.635 141 A CB -0.544 18.452 19.000 -0.006 0.000 0.810 141 A HN -0.389 7.644 8.150 0.026 0.132 0.446 142 L N -2.053 119.169 121.223 -0.000 0.000 2.095 142 L HA -0.303 3.998 4.340 -0.064 0.000 0.204 142 L C 1.589 178.453 176.870 -0.009 0.000 1.080 142 L CA 2.419 57.236 54.840 -0.037 0.000 0.759 142 L CB -0.127 41.886 42.059 -0.078 0.000 0.914 142 L HN -0.036 8.056 8.230 -0.000 0.137 0.439 143 F N 0.378 120.282 119.950 -0.077 0.000 2.069 143 F HA -0.581 3.904 4.527 -0.070 0.000 0.298 143 F C 1.287 177.066 175.800 -0.035 0.000 1.113 143 F CA 4.445 62.413 58.000 -0.054 0.000 1.214 143 F CB 0.094 39.080 39.000 -0.024 0.000 0.978 143 F HN -0.406 8.008 8.300 0.189 0.000 0.474 144 K N -2.025 118.465 120.400 0.151 0.000 2.074 144 K HA -0.444 3.914 4.320 0.063 0.000 0.209 144 K C 2.286 178.838 176.600 -0.079 0.000 1.048 144 K CA 3.431 59.745 56.287 0.044 0.000 0.926 144 K CB -0.435 32.118 32.500 0.089 0.000 0.713 144 K HN -0.094 8.324 8.250 0.280 0.000 0.444 145 A N -0.635 122.142 122.820 -0.072 0.000 1.883 145 A HA -0.296 4.006 4.320 -0.031 0.000 0.217 145 A C 2.163 179.676 177.584 -0.117 0.000 1.186 145 A CA 3.077 55.072 52.037 -0.070 0.000 0.624 145 A CB -0.686 18.275 19.000 -0.065 0.000 0.822 145 A HN -0.712 7.321 8.150 -0.041 0.092 0.444 146 I N -1.729 118.701 120.570 -0.233 0.000 2.252 146 I HA -0.598 3.424 4.170 -0.248 0.000 0.245 146 I C 1.650 177.577 176.117 -0.317 0.000 1.102 146 I CA 4.426 65.543 61.300 -0.304 0.000 1.385 146 I CB -0.182 37.577 38.000 -0.402 0.000 1.064 146 I HN -0.311 7.680 8.210 -0.249 0.070 0.414 147 E N 0.274 120.173 120.200 -0.501 0.000 2.051 147 E HA -0.428 3.702 4.350 -0.368 0.000 0.192 147 E C 2.157 178.668 176.600 -0.148 0.000 0.991 147 E CA 3.482 59.645 56.400 -0.395 0.000 0.799 147 E CB 0.087 29.502 29.700 -0.476 0.000 0.748 147 E HN 0.505 8.349 8.360 -0.667 0.116 0.449 148 A N -1.550 121.210 122.820 -0.100 0.000 1.978 148 A HA -0.259 4.036 4.320 -0.040 0.000 0.220 148 A C 1.895 179.471 177.584 -0.013 0.000 1.170 148 A CA 2.889 54.903 52.037 -0.039 0.000 0.636 148 A CB -0.945 18.043 19.000 -0.020 0.000 0.810 148 A HN 0.664 8.609 8.150 -0.131 0.126 0.448 149 Y N -0.045 120.191 120.300 -0.106 0.000 2.163 149 Y HA -0.396 4.192 4.550 0.065 0.000 0.288 149 Y C 1.814 177.692 175.900 -0.037 0.000 1.136 149 Y CA 4.133 62.207 58.100 -0.043 0.000 1.147 149 Y CB 0.277 38.650 38.460 -0.144 0.000 0.987 149 Y HN -0.658 7.544 8.280 0.068 0.119 0.509 150 L N -1.596 119.679 121.223 0.086 0.000 2.046 150 L HA -0.383 4.007 4.340 0.084 0.000 0.208 150 L C 2.013 178.883 176.870 0.001 0.000 1.077 150 L CA 3.361 58.221 54.840 0.033 0.000 0.747 150 L CB -0.399 41.647 42.059 -0.021 0.000 0.896 150 L HN -0.469 7.788 8.230 0.044 0.000 0.432 151 L N -3.234 117.969 121.223 -0.033 0.000 2.093 151 L HA -0.329 3.998 4.340 -0.022 0.000 0.208 151 L C 2.000 178.807 176.870 -0.105 0.000 1.085 151 L CA 2.486 57.298 54.840 -0.045 0.000 0.755 151 L CB -0.344 41.692 42.059 -0.037 0.000 0.904 151 L HN -0.300 7.908 8.230 -0.037 0.000 0.435 152 A N -2.978 119.739 122.820 -0.172 0.000 2.119 152 A HA -0.106 4.056 4.320 -0.262 0.000 0.216 152 A C 0.412 177.662 177.584 -0.557 0.000 1.152 152 A CA 1.523 53.363 52.037 -0.329 0.000 0.708 152 A CB 0.591 19.379 19.000 -0.353 0.000 0.805 152 A HN -0.265 7.615 8.150 -0.142 0.185 0.460 153 H N -1.412 117.485 119.070 -0.288 0.000 2.541 153 H HA 0.407 4.852 4.556 -0.186 0.000 0.246 153 H C -1.467 173.836 175.328 -0.042 0.000 1.341 153 H CA -2.746 53.164 56.048 -0.229 0.000 1.469 153 H CB 0.488 29.980 29.762 -0.450 0.000 1.472 153 H HN -0.272 7.661 8.280 -0.179 0.239 0.503 154 P HA -0.033 4.434 4.420 0.078 0.000 0.226 154 P C -0.633 176.729 177.300 0.102 0.000 1.153 154 P CA 1.077 64.216 63.100 0.065 0.000 0.777 154 P CB 0.400 32.109 31.700 0.014 0.000 0.794 155 D N -3.100 117.370 120.400 0.117 0.000 2.348 155 D HA -0.146 4.530 4.640 0.060 0.000 0.216 155 D C -0.859 175.513 176.300 0.121 0.000 0.970 155 D CA 1.001 55.060 54.000 0.098 0.000 0.889 155 D CB -0.367 40.489 40.800 0.094 0.000 0.912 155 D HN 0.243 8.642 8.370 0.120 0.043 0.524 156 Y N 1.863 122.210 120.300 0.078 0.000 2.402 156 Y HA -0.284 4.302 4.550 0.059 0.000 0.333 156 Y C -1.692 174.239 175.900 0.051 0.000 1.076 156 Y CA 1.312 59.458 58.100 0.078 0.000 1.299 156 Y CB 0.249 38.796 38.460 0.145 0.000 1.197 156 Y HN -0.778 7.522 8.280 0.320 0.172 0.517 157 N N 0.000 118.442 118.700 -0.429 0.000 1.763 157 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 157 N CA 0.000 52.930 53.050 -0.200 0.000 0.885 157 N CB 0.000 38.398 38.487 -0.149 0.000 1.341 157 N HN 0.000 7.947 8.380 -0.722 0.000 0.667