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 3e6r_1_C DATA FIRST_RESID 1 DATA SEQUENCE SEELLDLFNR QVTQEFTASQ VYLSASIWFD QNDWEGMAAY MLAESAEERE DATA SEQUENCE HGLGFVDFAN KRNIPIELQA VPAPVSCAEW SSPEDVWQSI LELEQANTRS DATA SEQUENCE LLNLAEAAST CHDFAVMAFL NPFHLQQVNE EDKIGSILAK VTDENRTPGL DATA SEQUENCE LRSLDVVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 E N 1.928 122.133 120.200 0.008 0.000 2.230 2 E HA 0.121 4.473 4.350 0.003 0.000 0.192 2 E C 1.582 178.195 176.600 0.021 0.000 0.987 2 E CA 1.498 57.905 56.400 0.012 0.000 0.841 2 E CB -0.027 29.677 29.700 0.007 0.000 0.783 2 E HN 0.527 8.887 8.360 -0.000 0.000 0.481 3 E N 0.071 120.282 120.200 0.019 0.000 2.107 3 E HA -0.105 4.246 4.350 0.003 0.000 0.191 3 E C 1.893 178.521 176.600 0.047 0.000 0.982 3 E CA 0.696 57.111 56.400 0.025 0.000 0.809 3 E CB -0.379 29.328 29.700 0.012 0.000 0.756 3 E HN 0.306 8.666 8.360 -0.000 0.000 0.459 4 L N 0.605 121.861 121.223 0.054 0.000 2.017 4 L HA -0.130 4.212 4.340 0.003 0.000 0.208 4 L C 2.117 179.077 176.870 0.151 0.000 1.073 4 L CA 1.675 56.575 54.840 0.101 0.000 0.745 4 L CB -0.858 41.251 42.059 0.082 0.000 0.894 4 L HN 0.325 8.555 8.230 -0.000 0.000 0.432 5 L N -0.119 121.159 121.223 0.093 0.000 2.083 5 L HA -0.250 4.092 4.340 0.003 0.000 0.209 5 L C 2.342 179.283 176.870 0.119 0.000 1.083 5 L CA 1.814 56.706 54.840 0.087 0.000 0.752 5 L CB -0.747 41.327 42.059 0.025 0.000 0.899 5 L HN 0.342 8.572 8.230 -0.000 0.000 0.433 6 D N 0.449 120.901 120.400 0.085 0.000 2.097 6 D HA -0.174 4.468 4.640 0.003 0.000 0.197 6 D C 2.292 178.640 176.300 0.081 0.000 0.984 6 D CA 1.128 55.170 54.000 0.070 0.000 0.826 6 D CB 0.023 40.848 40.800 0.041 0.000 0.973 6 D HN 0.186 8.556 8.370 -0.000 0.000 0.460 7 L N -0.686 120.589 121.223 0.088 0.000 2.217 7 L HA -0.026 4.316 4.340 0.003 0.000 0.211 7 L C 2.086 178.992 176.870 0.060 0.000 1.107 7 L CA 0.335 55.208 54.840 0.054 0.000 0.783 7 L CB -0.352 41.733 42.059 0.043 0.000 0.919 7 L HN 0.126 8.356 8.230 -0.000 0.000 0.442 8 F N 0.947 120.922 119.950 0.040 0.000 2.113 8 F HA -0.244 4.284 4.527 0.002 0.000 0.297 8 F C 2.431 178.254 175.800 0.038 0.000 1.103 8 F CA 1.827 59.877 58.000 0.084 0.000 1.248 8 F CB -0.061 39.011 39.000 0.121 0.000 0.999 8 F HN 0.110 8.410 8.300 -0.000 0.000 0.475 9 N N 0.149 119.014 118.700 0.276 0.000 2.166 9 N HA -0.174 4.568 4.740 0.003 0.000 0.186 9 N C 1.769 177.301 175.510 0.037 0.000 1.019 9 N CA 1.317 54.459 53.050 0.154 0.000 0.856 9 N CB -0.081 38.475 38.487 0.114 0.000 0.993 9 N HN 0.143 8.523 8.380 -0.000 0.000 0.426 10 R N -0.692 119.809 120.500 0.002 0.000 2.148 10 R HA -0.050 4.292 4.340 0.003 0.000 0.223 10 R C 1.911 178.116 176.300 -0.159 0.000 1.088 10 R CA 0.832 56.897 56.100 -0.058 0.000 0.985 10 R CB -0.122 30.153 30.300 -0.042 0.000 0.880 10 R HN 0.261 8.531 8.270 -0.000 0.000 0.451 11 Q N 0.523 120.172 119.800 -0.252 0.000 2.119 11 Q HA -0.074 4.268 4.340 0.003 0.000 0.201 11 Q C 1.880 177.520 176.000 -0.599 0.000 0.972 11 Q CA 1.416 56.917 55.803 -0.503 0.000 0.847 11 Q CB -0.038 28.229 28.738 -0.784 0.000 0.903 11 Q HN 0.105 8.375 8.270 -0.000 0.000 0.433 12 V N 0.083 119.723 119.914 -0.456 0.000 2.287 12 V HA -0.308 3.814 4.120 0.003 0.000 0.248 12 V C 2.138 177.916 176.094 -0.526 0.000 1.053 12 V CA 2.266 64.262 62.300 -0.507 0.000 1.027 12 V CB -1.103 30.586 31.823 -0.223 0.000 0.646 12 V HN 0.454 8.644 8.190 -0.000 0.000 0.447 13 T N -0.650 113.768 114.554 -0.227 0.000 2.737 13 T HA -0.317 4.035 4.350 0.003 0.000 0.269 13 T C 1.930 176.572 174.700 -0.097 0.000 1.040 13 T CA 2.022 64.076 62.100 -0.076 0.000 1.142 13 T CB -0.268 68.587 68.868 -0.022 0.000 0.861 13 T HN 0.447 8.687 8.240 -0.000 0.000 0.456 14 Q N 0.897 120.588 119.800 -0.180 0.000 2.079 14 Q HA -0.098 4.244 4.340 0.003 0.000 0.200 14 Q C 2.237 178.155 176.000 -0.137 0.000 0.974 14 Q CA 1.359 57.074 55.803 -0.147 0.000 0.840 14 Q CB -0.196 28.432 28.738 -0.184 0.000 0.898 14 Q HN 0.394 8.664 8.270 -0.000 0.000 0.430 15 E N -0.347 119.691 120.200 -0.270 0.000 2.077 15 E HA -0.156 4.196 4.350 0.003 0.000 0.193 15 E C 1.782 178.393 176.600 0.018 0.000 0.989 15 E CA 1.006 57.293 56.400 -0.189 0.000 0.800 15 E CB -0.371 29.113 29.700 -0.359 0.000 0.746 15 E HN 0.389 8.749 8.360 -0.000 0.000 0.452 16 F N 1.410 121.360 119.950 -0.001 0.000 2.206 16 F HA -0.052 4.477 4.527 0.004 0.000 0.298 16 F C 2.580 178.394 175.800 0.024 0.000 1.090 16 F CA 0.882 58.894 58.000 0.020 0.000 1.323 16 F CB -1.313 37.697 39.000 0.017 0.000 1.028 16 F HN -0.051 8.249 8.300 -0.000 0.000 0.492 17 T N 0.254 114.914 114.554 0.177 0.000 2.684 17 T HA -0.200 4.152 4.350 0.003 0.000 0.267 17 T C 2.324 177.080 174.700 0.092 0.000 1.036 17 T CA 1.617 63.776 62.100 0.098 0.000 1.148 17 T CB -0.674 68.219 68.868 0.041 0.000 0.863 17 T HN 0.264 8.504 8.240 -0.000 0.000 0.436 18 A N 0.855 123.734 122.820 0.099 0.000 1.930 18 A HA -0.061 4.261 4.320 0.003 0.000 0.217 18 A C 2.552 180.285 177.584 0.249 0.000 1.175 18 A CA 1.981 54.093 52.037 0.124 0.000 0.627 18 A CB -1.021 18.068 19.000 0.149 0.000 0.815 18 A HN 0.449 8.599 8.150 -0.000 0.000 0.443 19 S N -0.948 114.903 115.700 0.252 0.000 2.370 19 S HA -0.221 4.251 4.470 0.003 0.000 0.226 19 S C 2.154 176.878 174.600 0.207 0.000 1.033 19 S CA 1.720 60.070 58.200 0.250 0.000 1.011 19 S CB -0.351 62.984 63.200 0.226 0.000 0.852 19 S HN 0.594 8.904 8.310 -0.000 0.000 0.457 20 Q N 0.303 120.194 119.800 0.152 0.000 2.172 20 Q HA 0.025 4.366 4.340 0.003 0.000 0.200 20 Q C 2.409 178.469 176.000 0.101 0.000 0.964 20 Q CA 1.064 56.931 55.803 0.106 0.000 0.855 20 Q CB -0.597 28.184 28.738 0.070 0.000 0.918 20 Q HN 0.523 8.793 8.270 -0.000 0.000 0.444 21 V N 0.201 120.162 119.914 0.079 0.000 2.427 21 V HA -0.246 3.876 4.120 0.003 0.000 0.248 21 V C 1.888 178.022 176.094 0.066 0.000 1.051 21 V CA 1.509 63.832 62.300 0.038 0.000 1.048 21 V CB -0.743 31.049 31.823 -0.053 0.000 0.666 21 V HN 0.242 8.432 8.190 -0.000 0.000 0.456 22 Y N -0.638 119.716 120.300 0.090 0.000 2.181 22 Y HA -0.184 4.367 4.550 0.003 0.000 0.288 22 Y C 2.203 178.156 175.900 0.088 0.000 1.146 22 Y CA 1.515 59.657 58.100 0.071 0.000 1.164 22 Y CB -0.507 37.984 38.460 0.051 0.000 0.982 22 Y HN 0.165 8.445 8.280 -0.000 0.000 0.515 23 L N -0.041 121.328 121.223 0.245 0.000 2.012 23 L HA -0.239 4.102 4.340 0.003 0.000 0.210 23 L C 2.610 179.587 176.870 0.179 0.000 1.073 23 L CA 2.277 57.222 54.840 0.175 0.000 0.748 23 L CB -1.211 40.922 42.059 0.124 0.000 0.891 23 L HN 0.316 8.546 8.230 -0.000 0.000 0.431 24 S N -0.634 115.172 115.700 0.177 0.000 2.368 24 S HA -0.183 4.289 4.470 0.003 0.000 0.225 24 S C 2.146 176.968 174.600 0.370 0.000 1.030 24 S CA 1.039 59.367 58.200 0.213 0.000 0.999 24 S CB -1.079 62.194 63.200 0.122 0.000 0.844 24 S HN 0.511 8.821 8.310 -0.000 0.000 0.459 25 A N 1.498 124.511 122.820 0.321 0.000 1.908 25 A HA -0.046 4.276 4.320 0.003 0.000 0.218 25 A C 2.479 180.123 177.584 0.099 0.000 1.181 25 A CA 1.999 54.035 52.037 -0.002 0.000 0.627 25 A CB -1.514 17.340 19.000 -0.244 0.000 0.818 25 A HN 0.603 8.753 8.150 -0.000 0.000 0.445 26 S N -0.397 115.451 115.700 0.246 0.000 2.359 26 S HA -0.168 4.304 4.470 0.003 0.000 0.224 26 S C 1.893 176.657 174.600 0.274 0.000 1.035 26 S CA 1.665 60.044 58.200 0.299 0.000 1.018 26 S CB -0.532 62.799 63.200 0.218 0.000 0.876 26 S HN 0.490 8.800 8.310 -0.000 0.000 0.448 27 I N -0.523 120.183 120.570 0.227 0.000 2.179 27 I HA -0.175 3.997 4.170 0.003 0.000 0.242 27 I C 2.197 178.439 176.117 0.209 0.000 1.088 27 I CA 1.572 62.985 61.300 0.189 0.000 1.357 27 I CB -0.428 37.664 38.000 0.153 0.000 1.051 27 I HN 0.487 8.697 8.210 -0.000 0.000 0.409 28 W N 1.303 122.659 121.300 0.093 0.000 2.338 28 W HA -0.276 4.386 4.660 0.004 0.000 0.304 28 W C 2.222 178.774 176.519 0.055 0.000 1.212 28 W CA 1.626 59.002 57.345 0.052 0.000 1.264 28 W CB -0.279 29.219 29.460 0.063 0.000 1.142 28 W HN -0.017 8.163 8.180 -0.000 0.000 0.512 29 F N 0.852 121.039 119.950 0.395 0.000 2.113 29 F HA -0.212 4.317 4.527 0.003 0.000 0.297 29 F C 2.367 178.272 175.800 0.175 0.000 1.103 29 F CA 1.879 60.078 58.000 0.332 0.000 1.248 29 F CB -1.307 37.868 39.000 0.292 0.000 0.999 29 F HN -0.189 8.111 8.300 -0.000 0.000 0.475 30 D N 0.016 120.598 120.400 0.304 0.000 2.092 30 D HA -0.199 4.442 4.640 0.003 0.000 0.193 30 D C 2.178 178.501 176.300 0.039 0.000 0.994 30 D CA 1.384 55.475 54.000 0.152 0.000 0.828 30 D CB -0.556 40.318 40.800 0.122 0.000 0.963 30 D HN 0.382 8.752 8.370 -0.000 0.000 0.450 31 Q N -0.187 119.594 119.800 -0.033 0.000 2.234 31 Q HA -0.114 4.228 4.340 0.003 0.000 0.206 31 Q C 0.820 176.702 176.000 -0.197 0.000 0.980 31 Q CA 0.967 56.695 55.803 -0.125 0.000 0.869 31 Q CB -0.117 28.513 28.738 -0.179 0.000 0.912 31 Q HN 0.268 8.537 8.270 -0.000 0.000 0.436 32 N N 0.003 118.560 118.700 -0.238 0.000 2.204 32 N HA 0.022 4.764 4.740 0.003 0.000 0.219 32 N C -1.182 174.261 175.510 -0.111 0.000 1.151 32 N CA -0.007 52.910 53.050 -0.221 0.000 0.867 32 N CB 0.977 39.144 38.487 -0.535 0.000 1.043 32 N HN 0.018 8.398 8.380 -0.000 0.000 0.516 33 D N -1.063 119.287 120.400 -0.084 0.000 2.947 33 D HA -0.175 4.467 4.640 0.003 0.000 0.224 33 D C -1.206 174.930 176.300 -0.273 0.000 1.132 33 D CA 0.619 54.515 54.000 -0.173 0.000 0.801 33 D CB -1.340 39.316 40.800 -0.241 0.000 1.097 33 D HN 0.456 8.826 8.370 -0.000 0.000 0.431 34 W N 0.830 122.181 121.300 0.086 0.000 2.024 34 W HA 0.359 5.021 4.660 0.004 0.000 0.318 34 W C 1.434 177.976 176.519 0.039 0.000 0.817 34 W CA -0.650 56.746 57.345 0.086 0.000 1.745 34 W CB 0.350 29.936 29.460 0.210 0.000 1.940 34 W HN -0.139 8.041 8.180 -0.000 0.000 0.346 35 E N 0.662 120.956 120.200 0.157 0.000 2.072 35 E HA -0.132 4.220 4.350 0.003 0.000 0.191 35 E C 2.415 179.081 176.600 0.110 0.000 0.985 35 E CA 1.761 58.230 56.400 0.116 0.000 0.801 35 E CB -0.336 29.400 29.700 0.059 0.000 0.750 35 E HN 0.494 8.854 8.360 -0.000 0.000 0.452 36 G N 0.339 109.201 108.800 0.103 0.000 2.418 36 G HA2 -0.281 3.681 3.960 0.003 0.000 0.217 36 G HA3 -0.281 3.681 3.960 0.003 0.000 0.217 36 G C 1.542 176.496 174.900 0.089 0.000 1.158 36 G CA 1.012 46.170 45.100 0.097 0.000 0.771 36 G HN 0.144 8.434 8.290 -0.000 0.000 0.545 37 M N 0.637 120.227 119.600 -0.017 0.000 2.200 37 M HA 0.086 4.568 4.480 0.003 0.000 0.265 37 M C 3.049 179.246 176.300 -0.172 0.000 1.066 37 M CA 1.152 56.275 55.300 -0.295 0.000 1.127 37 M CB -0.160 31.776 32.600 -1.106 0.000 1.379 37 M HN 0.309 8.599 8.290 -0.000 0.000 0.420 38 A N 0.628 123.473 122.820 0.040 0.000 1.902 38 A HA -0.061 4.260 4.320 0.003 0.000 0.217 38 A C 2.381 180.077 177.584 0.187 0.000 1.181 38 A CA 1.924 54.114 52.037 0.254 0.000 0.623 38 A CB -0.900 18.265 19.000 0.275 0.000 0.818 38 A HN 0.482 8.632 8.150 -0.000 0.000 0.443 39 A N -1.582 121.325 122.820 0.144 0.000 1.902 39 A HA -0.128 4.194 4.320 0.003 0.000 0.217 39 A C 2.130 179.781 177.584 0.113 0.000 1.181 39 A CA 1.644 53.748 52.037 0.112 0.000 0.623 39 A CB -0.840 18.217 19.000 0.095 0.000 0.818 39 A HN 0.712 8.862 8.150 -0.000 0.000 0.443 40 Y N -0.038 120.293 120.300 0.052 0.000 2.128 40 Y HA -0.260 4.292 4.550 0.003 0.000 0.284 40 Y C 2.391 178.317 175.900 0.043 0.000 1.154 40 Y CA 2.304 60.444 58.100 0.066 0.000 1.149 40 Y CB -0.148 38.397 38.460 0.141 0.000 0.976 40 Y HN 0.219 8.499 8.280 -0.000 0.000 0.505 41 M N -0.957 118.789 119.600 0.242 0.000 2.229 41 M HA -0.148 4.334 4.480 0.003 0.000 0.264 41 M C 2.159 178.505 176.300 0.076 0.000 1.063 41 M CA 1.108 56.542 55.300 0.222 0.000 1.114 41 M CB -1.257 31.536 32.600 0.322 0.000 1.387 41 M HN 0.414 8.704 8.290 -0.000 0.000 0.420 42 L N 0.785 122.046 121.223 0.063 0.000 1.994 42 L HA -0.071 4.271 4.340 0.003 0.000 0.208 42 L C 2.605 179.432 176.870 -0.071 0.000 1.071 42 L CA 2.145 56.999 54.840 0.022 0.000 0.745 42 L CB -1.076 41.009 42.059 0.043 0.000 0.892 42 L HN 0.265 8.495 8.230 -0.000 0.000 0.431 43 A N -1.094 121.649 122.820 -0.128 0.000 1.917 43 A HA -0.228 4.094 4.320 0.003 0.000 0.219 43 A C 2.204 179.614 177.584 -0.289 0.000 1.182 43 A CA 1.852 53.773 52.037 -0.194 0.000 0.633 43 A CB -0.617 18.248 19.000 -0.225 0.000 0.819 43 A HN 0.498 8.648 8.150 -0.000 0.000 0.448 44 E N -0.276 119.656 120.200 -0.447 0.000 2.106 44 E HA -0.122 4.230 4.350 0.003 0.000 0.192 44 E C 2.375 178.626 176.600 -0.581 0.000 0.984 44 E CA 1.163 57.159 56.400 -0.673 0.000 0.806 44 E CB -0.471 28.516 29.700 -1.189 0.000 0.750 44 E HN 0.585 8.945 8.360 -0.000 0.000 0.458 45 S N 0.436 115.937 115.700 -0.331 0.000 2.359 45 S HA -0.173 4.298 4.470 0.003 0.000 0.224 45 S C 2.092 176.660 174.600 -0.055 0.000 1.035 45 S CA 1.549 59.715 58.200 -0.057 0.000 1.018 45 S CB -0.125 63.116 63.200 0.070 0.000 0.876 45 S HN 0.292 8.602 8.310 -0.000 0.000 0.448 46 A N 0.932 123.702 122.820 -0.084 0.000 1.883 46 A HA -0.161 4.161 4.320 0.003 0.000 0.217 46 A C 2.091 179.610 177.584 -0.108 0.000 1.186 46 A CA 2.018 54.014 52.037 -0.068 0.000 0.624 46 A CB -1.055 17.905 19.000 -0.066 0.000 0.822 46 A HN 0.773 8.923 8.150 -0.000 0.000 0.444 47 E N -0.598 119.484 120.200 -0.197 0.000 2.077 47 E HA -0.207 4.145 4.350 0.003 0.000 0.193 47 E C 1.937 178.231 176.600 -0.510 0.000 0.989 47 E CA 1.235 57.445 56.400 -0.317 0.000 0.800 47 E CB -0.051 29.457 29.700 -0.318 0.000 0.746 47 E HN 0.544 8.904 8.360 -0.000 0.000 0.452 48 E N 0.429 120.450 120.200 -0.299 0.000 2.077 48 E HA -0.216 4.136 4.350 0.003 0.000 0.193 48 E C 2.111 178.729 176.600 0.030 0.000 0.989 48 E CA 0.830 57.160 56.400 -0.116 0.000 0.800 48 E CB -0.303 29.454 29.700 0.095 0.000 0.746 48 E HN 0.259 8.618 8.360 -0.000 0.000 0.452 49 R N 0.853 121.414 120.500 0.102 0.000 2.091 49 R HA -0.160 4.182 4.340 0.003 0.000 0.238 49 R C 2.023 178.470 176.300 0.244 0.000 1.136 49 R CA 1.361 57.624 56.100 0.272 0.000 0.959 49 R CB 0.081 30.480 30.300 0.164 0.000 0.856 49 R HN 0.032 8.302 8.270 -0.000 0.000 0.437 50 E N 0.097 120.348 120.200 0.085 0.000 2.085 50 E HA -0.216 4.135 4.350 0.003 0.000 0.194 50 E C 1.915 178.676 176.600 0.268 0.000 0.994 50 E CA 1.637 58.113 56.400 0.127 0.000 0.801 50 E CB -0.519 29.208 29.700 0.045 0.000 0.743 50 E HN 0.678 9.038 8.360 -0.000 0.000 0.453 51 H N -0.391 118.823 119.070 0.241 0.000 2.319 51 H HA -0.097 4.461 4.556 0.004 0.000 0.299 51 H C 2.228 177.719 175.328 0.271 0.000 1.092 51 H CA 0.725 56.972 56.048 0.331 0.000 1.302 51 H CB -0.237 29.694 29.762 0.281 0.000 1.373 51 H HN 0.272 8.552 8.280 -0.000 0.000 0.497 52 G N 0.929 109.839 108.800 0.184 0.000 2.440 52 G HA2 -0.231 3.731 3.960 0.003 0.000 0.218 52 G HA3 -0.231 3.731 3.960 0.003 0.000 0.218 52 G C 1.644 176.640 174.900 0.159 0.000 1.154 52 G CA 0.882 45.885 45.100 -0.162 0.000 0.767 52 G HN 0.232 8.522 8.290 -0.000 0.000 0.552 53 L N 0.788 122.221 121.223 0.351 0.000 2.141 53 L HA 0.043 4.384 4.340 0.003 0.000 0.209 53 L C 3.154 180.221 176.870 0.329 0.000 1.094 53 L CA 0.805 55.850 54.840 0.343 0.000 0.763 53 L CB -0.645 41.587 42.059 0.289 0.000 0.908 53 L HN 0.319 8.549 8.230 -0.000 0.000 0.437 54 G N -0.087 108.948 108.800 0.392 0.000 2.433 54 G HA2 -0.271 3.690 3.960 0.003 0.000 0.216 54 G HA3 -0.271 3.690 3.960 0.003 0.000 0.216 54 G C 1.376 176.558 174.900 0.471 0.000 1.186 54 G CA 0.542 45.915 45.100 0.455 0.000 0.779 54 G HN 0.166 8.456 8.290 -0.000 0.000 0.543 55 F N 0.622 120.760 119.950 0.314 0.000 2.126 55 F HA -0.086 4.443 4.527 0.002 0.000 0.299 55 F C 2.931 178.938 175.800 0.345 0.000 1.096 55 F CA 0.974 59.150 58.000 0.293 0.000 1.255 55 F CB -0.570 38.415 39.000 -0.025 0.000 0.997 55 F HN -0.025 8.275 8.300 -0.000 0.000 0.479 56 V N -0.080 120.074 119.914 0.401 0.000 2.295 56 V HA -0.323 3.799 4.120 0.003 0.000 0.246 56 V C 2.081 178.291 176.094 0.192 0.000 1.049 56 V CA 2.265 64.733 62.300 0.280 0.000 1.024 56 V CB -0.625 31.351 31.823 0.256 0.000 0.648 56 V HN 0.270 8.460 8.190 -0.000 0.000 0.447 57 D N -0.595 119.922 120.400 0.195 0.000 2.117 57 D HA -0.223 4.419 4.640 0.003 0.000 0.197 57 D C 1.923 178.247 176.300 0.041 0.000 0.987 57 D CA 1.360 55.433 54.000 0.121 0.000 0.829 57 D CB -0.192 40.701 40.800 0.154 0.000 0.961 57 D HN 0.380 8.750 8.370 -0.000 0.000 0.460 58 F N 0.852 120.718 119.950 -0.140 0.000 2.113 58 F HA -0.034 4.495 4.527 0.003 0.000 0.297 58 F C 2.174 177.766 175.800 -0.346 0.000 1.103 58 F CA 1.684 59.459 58.000 -0.375 0.000 1.248 58 F CB -0.574 37.819 39.000 -1.010 0.000 0.999 58 F HN 0.016 8.316 8.300 -0.000 0.000 0.475 59 A N 0.700 123.390 122.820 -0.217 0.000 1.908 59 A HA -0.251 4.071 4.320 0.003 0.000 0.218 59 A C 2.066 179.462 177.584 -0.312 0.000 1.181 59 A CA 2.041 53.833 52.037 -0.408 0.000 0.627 59 A CB -1.044 17.834 19.000 -0.204 0.000 0.818 59 A HN 0.530 8.680 8.150 -0.000 0.000 0.445 60 N N 0.154 118.753 118.700 -0.169 0.000 2.069 60 N HA -0.149 4.593 4.740 0.003 0.000 0.191 60 N C 1.580 176.972 175.510 -0.197 0.000 1.031 60 N CA 1.687 54.656 53.050 -0.135 0.000 0.852 60 N CB -0.374 38.079 38.487 -0.057 0.000 1.018 60 N HN 0.591 8.971 8.380 -0.000 0.000 0.423 61 K N 0.094 120.336 120.400 -0.263 0.000 2.148 61 K HA 0.052 4.374 4.320 0.003 0.000 0.204 61 K C 1.508 177.892 176.600 -0.360 0.000 1.050 61 K CA 0.484 56.606 56.287 -0.276 0.000 0.942 61 K CB 0.172 32.506 32.500 -0.277 0.000 0.724 61 K HN -0.030 8.220 8.250 -0.000 0.000 0.446 62 R N 1.247 121.426 120.500 -0.536 0.000 2.388 62 R HA 0.061 4.403 4.340 0.003 0.000 0.247 62 R C -0.478 175.616 176.300 -0.343 0.000 0.931 62 R CA 0.091 55.876 56.100 -0.525 0.000 1.082 62 R CB -0.618 29.158 30.300 -0.873 0.000 1.135 62 R HN 0.280 8.550 8.270 -0.000 0.000 0.525 63 N N 0.117 118.656 118.700 -0.268 0.000 2.708 63 N HA -0.213 4.529 4.740 0.003 0.000 0.249 63 N C -0.773 174.623 175.510 -0.191 0.000 1.097 63 N CA 0.551 53.489 53.050 -0.185 0.000 0.710 63 N CB -1.233 37.173 38.487 -0.135 0.000 1.032 63 N HN 0.249 8.629 8.380 -0.000 0.000 0.551 64 I N 1.425 121.834 120.570 -0.269 0.000 2.308 64 I HA 0.184 4.356 4.170 0.003 0.000 0.293 64 I C -1.759 174.265 176.117 -0.155 0.000 1.078 64 I CA -1.736 59.410 61.300 -0.258 0.000 1.292 64 I CB 0.343 38.043 38.000 -0.500 0.000 1.423 64 I HN -0.114 8.096 8.210 -0.000 0.000 0.493 65 P HA 0.154 4.574 4.420 -0.000 0.000 0.271 65 P C -0.631 176.670 177.300 0.001 0.000 1.220 65 P CA 0.022 63.099 63.100 -0.039 0.000 0.768 65 P CB 0.980 32.665 31.700 -0.025 0.000 0.848 66 I N 3.497 124.080 120.570 0.022 0.000 2.354 66 I HA 0.290 4.462 4.170 0.003 0.000 0.292 66 I C 0.355 176.509 176.117 0.063 0.000 0.989 66 I CA -0.599 60.741 61.300 0.066 0.000 1.188 66 I CB 1.318 39.378 38.000 0.101 0.000 1.342 66 I HN 0.306 8.516 8.210 -0.000 0.000 0.457 67 E N 6.012 126.253 120.200 0.068 0.000 2.185 67 E HA 0.443 4.795 4.350 0.003 0.000 0.261 67 E C -0.800 175.847 176.600 0.079 0.000 0.879 67 E CA -0.439 55.998 56.400 0.061 0.000 0.756 67 E CB 1.859 31.586 29.700 0.044 0.000 1.152 67 E HN 0.389 8.749 8.360 -0.000 0.000 0.416 68 L N 3.471 124.749 121.223 0.091 0.000 2.477 68 L HA 0.122 4.464 4.340 0.003 0.000 0.272 68 L C 0.635 177.558 176.870 0.087 0.000 1.157 68 L CA 0.087 54.998 54.840 0.117 0.000 0.889 68 L CB 0.178 42.314 42.059 0.127 0.000 1.158 68 L HN 0.424 8.654 8.230 -0.000 0.000 0.473 69 Q N 1.963 121.819 119.800 0.093 0.000 2.185 69 Q HA 0.582 4.924 4.340 0.003 0.000 0.225 69 Q C 0.024 176.065 176.000 0.069 0.000 0.983 69 Q CA -0.919 54.923 55.803 0.066 0.000 0.950 69 Q CB 1.140 29.910 28.738 0.054 0.000 1.176 69 Q HN 0.761 9.030 8.270 -0.000 0.000 0.510 70 A N 0.620 123.468 122.820 0.046 0.000 2.498 70 A HA 0.254 4.576 4.320 0.003 0.000 0.239 70 A C -0.296 177.319 177.584 0.052 0.000 1.068 70 A CA -0.375 51.685 52.037 0.039 0.000 0.766 70 A CB 0.186 19.199 19.000 0.022 0.000 1.003 70 A HN 0.429 8.579 8.150 -0.000 0.000 0.497 71 V N 5.212 125.157 119.914 0.051 0.000 2.348 71 V HA 0.243 4.365 4.120 0.003 0.000 0.270 71 V C -1.936 174.176 176.094 0.031 0.000 1.037 71 V CA -1.130 61.207 62.300 0.062 0.000 0.872 71 V CB 0.449 32.313 31.823 0.069 0.000 1.002 71 V HN 0.835 9.025 8.190 -0.000 0.000 0.464 72 P HA 0.217 4.637 4.420 -0.000 0.000 0.267 72 P C -0.009 177.289 177.300 -0.003 0.000 1.200 72 P CA -0.047 63.055 63.100 0.004 0.000 0.772 72 P CB 0.488 32.185 31.700 -0.004 0.000 0.855 73 A N 4.707 127.518 122.820 -0.015 0.000 2.548 73 A HA 0.260 4.582 4.320 0.003 0.000 0.247 73 A C -1.864 175.693 177.584 -0.045 0.000 1.067 73 A CA -0.730 51.291 52.037 -0.027 0.000 0.757 73 A CB -1.259 17.721 19.000 -0.033 0.000 0.996 73 A HN 0.411 8.561 8.150 -0.000 0.000 0.504 74 P HA 0.171 4.591 4.420 -0.000 0.000 0.268 74 P C 0.867 178.076 177.300 -0.152 0.000 1.204 74 P CA -0.004 63.044 63.100 -0.088 0.000 0.768 74 P CB 0.873 32.529 31.700 -0.073 0.000 0.842 75 V N 0.674 120.478 119.914 -0.183 0.000 3.048 75 V HA -0.055 4.067 4.120 0.003 0.000 0.241 75 V C 1.650 177.532 176.094 -0.352 0.000 1.129 75 V CA 1.478 63.650 62.300 -0.213 0.000 1.128 75 V CB -0.927 30.811 31.823 -0.142 0.000 0.849 75 V HN 0.455 8.645 8.190 -0.000 0.000 0.475 76 S N 1.782 117.227 115.700 -0.425 0.000 2.442 76 S HA -0.237 4.235 4.470 0.003 0.000 0.236 76 S C 2.054 175.827 174.600 -1.378 0.000 1.007 76 S CA 1.397 59.222 58.200 -0.625 0.000 0.965 76 S CB -1.705 61.298 63.200 -0.328 0.000 0.773 76 S HN 1.029 9.339 8.310 -0.000 0.000 0.504 77 C N 1.609 119.984 119.300 -1.542 0.000 2.410 77 C HA 0.291 4.752 4.460 0.003 0.000 0.281 77 C C 2.819 177.351 174.990 -0.763 0.000 1.318 77 C CA -0.081 57.894 59.018 -1.740 0.000 1.776 77 C CB -1.909 25.299 27.740 -0.887 0.000 1.942 77 C HN 0.623 8.853 8.230 -0.000 0.000 0.508 78 A N 2.208 124.721 122.820 -0.511 0.000 2.015 78 A HA -0.127 4.194 4.320 0.003 0.000 0.219 78 A C 2.266 179.722 177.584 -0.214 0.000 1.163 78 A CA 1.618 53.502 52.037 -0.254 0.000 0.646 78 A CB -0.631 18.253 19.000 -0.193 0.000 0.806 78 A HN 0.896 9.046 8.150 -0.000 0.000 0.448 79 E N -1.855 118.139 120.200 -0.344 0.000 2.170 79 E HA -0.077 4.275 4.350 0.003 0.000 0.191 79 E C -0.011 176.535 176.600 -0.091 0.000 0.981 79 E CA -0.200 56.078 56.400 -0.203 0.000 0.830 79 E CB -0.308 29.262 29.700 -0.218 0.000 0.775 79 E HN 0.563 8.923 8.360 -0.000 0.000 0.470 80 W N 2.548 123.704 121.300 -0.239 0.000 2.264 80 W HA 0.091 4.752 4.660 0.002 0.000 0.331 80 W C 0.968 177.335 176.519 -0.254 0.000 1.364 80 W CA 0.046 57.114 57.345 -0.463 0.000 1.253 80 W CB 0.699 29.536 29.460 -1.038 0.000 1.215 80 W HN 0.218 8.398 8.180 -0.000 0.000 0.561 81 S N 0.077 115.801 115.700 0.040 0.000 2.628 81 S HA 0.161 4.633 4.470 0.003 0.000 0.246 81 S C 0.380 175.138 174.600 0.263 0.000 1.062 81 S CA 0.104 58.449 58.200 0.242 0.000 1.028 81 S CB 0.226 63.535 63.200 0.182 0.000 0.985 81 S HN 0.314 8.624 8.310 -0.000 0.000 0.551 82 S N 0.569 116.251 115.700 -0.031 0.000 2.632 82 S HA 0.685 5.157 4.470 0.003 0.000 0.289 82 S C -2.764 171.610 174.600 -0.378 0.000 1.115 82 S CA -1.336 56.864 58.200 0.000 0.000 0.889 82 S CB 1.397 64.626 63.200 0.049 0.000 1.116 82 S HN -0.126 8.184 8.310 -0.000 0.000 0.486 83 P HA -0.128 4.292 4.420 -0.000 0.000 0.216 83 P C 1.314 178.532 177.300 -0.137 0.000 1.150 83 P CA 1.345 64.304 63.100 -0.235 0.000 0.843 83 P CB 0.074 31.594 31.700 -0.300 0.000 0.787 84 E N -0.403 119.736 120.200 -0.103 0.000 2.118 84 E HA -0.226 4.126 4.350 0.003 0.000 0.195 84 E C 1.335 177.859 176.600 -0.128 0.000 0.992 84 E CA 1.242 57.611 56.400 -0.052 0.000 0.804 84 E CB -0.298 29.374 29.700 -0.047 0.000 0.741 84 E HN 0.186 8.546 8.360 -0.000 0.000 0.458 85 D N -0.047 120.201 120.400 -0.252 0.000 2.117 85 D HA -0.145 4.497 4.640 0.003 0.000 0.197 85 D C 2.090 178.038 176.300 -0.587 0.000 0.987 85 D CA 1.101 54.934 54.000 -0.277 0.000 0.829 85 D CB -0.257 40.428 40.800 -0.193 0.000 0.961 85 D HN 0.129 8.499 8.370 -0.000 0.000 0.460 86 V N 0.086 119.313 119.914 -1.146 0.000 2.237 86 V HA -0.227 3.894 4.120 0.003 0.000 0.245 86 V C 2.238 177.812 176.094 -0.867 0.000 1.046 86 V CA 1.531 62.784 62.300 -1.745 0.000 1.007 86 V CB -0.936 29.602 31.823 -2.142 0.000 0.638 86 V HN 0.252 8.442 8.190 -0.000 0.000 0.445 87 W N 0.006 121.051 121.300 -0.426 0.000 2.342 87 W HA -0.239 4.423 4.660 0.002 0.000 0.297 87 W C 2.756 179.172 176.519 -0.173 0.000 1.213 87 W CA 1.559 58.776 57.345 -0.214 0.000 1.251 87 W CB -0.367 28.999 29.460 -0.157 0.000 1.136 87 W HN 0.237 8.417 8.180 -0.000 0.000 0.526 88 Q N 0.269 120.083 119.800 0.023 0.000 2.079 88 Q HA -0.146 4.196 4.340 0.003 0.000 0.200 88 Q C 2.038 178.039 176.000 0.002 0.000 0.974 88 Q CA 2.413 58.223 55.803 0.012 0.000 0.840 88 Q CB -0.640 28.093 28.738 -0.009 0.000 0.898 88 Q HN 0.034 8.304 8.270 -0.000 0.000 0.430 89 S N -0.049 115.635 115.700 -0.027 0.000 2.383 89 S HA -0.054 4.418 4.470 0.003 0.000 0.227 89 S C 1.656 176.241 174.600 -0.025 0.000 1.026 89 S CA 1.034 59.257 58.200 0.039 0.000 0.981 89 S CB -0.210 63.143 63.200 0.255 0.000 0.818 89 S HN 0.377 8.687 8.310 -0.000 0.000 0.472 90 I N 1.256 121.765 120.570 -0.101 0.000 2.252 90 I HA -0.088 4.084 4.170 0.003 0.000 0.245 90 I C 2.242 178.366 176.117 0.012 0.000 1.102 90 I CA 0.856 62.079 61.300 -0.128 0.000 1.385 90 I CB -1.367 36.530 38.000 -0.173 0.000 1.064 90 I HN 0.272 8.482 8.210 -0.000 0.000 0.414 91 L N 1.334 122.604 121.223 0.079 0.000 2.013 91 L HA -0.236 4.106 4.340 0.003 0.000 0.212 91 L C 2.416 179.315 176.870 0.048 0.000 1.073 91 L CA 1.965 56.857 54.840 0.085 0.000 0.753 91 L CB -0.681 41.425 42.059 0.078 0.000 0.890 91 L HN 0.245 8.475 8.230 -0.000 0.000 0.432 92 E N -0.972 119.244 120.200 0.026 0.000 2.153 92 E HA -0.244 4.108 4.350 0.003 0.000 0.194 92 E C 2.118 178.722 176.600 0.007 0.000 0.988 92 E CA 1.268 57.677 56.400 0.015 0.000 0.811 92 E CB -0.270 29.436 29.700 0.010 0.000 0.746 92 E HN 0.454 8.814 8.360 -0.000 0.000 0.466 93 L N 1.288 122.507 121.223 -0.008 0.000 2.027 93 L HA -0.163 4.179 4.340 0.003 0.000 0.206 93 L C 2.037 178.919 176.870 0.020 0.000 1.074 93 L CA 1.704 56.531 54.840 -0.022 0.000 0.745 93 L CB -0.059 41.939 42.059 -0.102 0.000 0.898 93 L HN -0.052 8.178 8.230 -0.000 0.000 0.433 94 E N -0.348 119.886 120.200 0.056 0.000 2.106 94 E HA -0.225 4.127 4.350 0.003 0.000 0.192 94 E C 2.172 178.814 176.600 0.069 0.000 0.984 94 E CA 1.221 57.681 56.400 0.101 0.000 0.806 94 E CB -0.230 29.561 29.700 0.152 0.000 0.750 94 E HN 0.675 9.035 8.360 -0.000 0.000 0.458 95 Q N 0.211 120.041 119.800 0.050 0.000 2.135 95 Q HA -0.099 4.243 4.340 0.003 0.000 0.204 95 Q C 2.081 178.093 176.000 0.021 0.000 0.981 95 Q CA 1.520 57.343 55.803 0.034 0.000 0.856 95 Q CB -0.150 28.604 28.738 0.026 0.000 0.902 95 Q HN 0.213 8.483 8.270 -0.000 0.000 0.425 96 A N 1.174 124.002 122.820 0.013 0.000 1.929 96 A HA -0.155 4.167 4.320 0.003 0.000 0.216 96 A C 1.715 179.294 177.584 -0.008 0.000 1.176 96 A CA 1.095 53.131 52.037 -0.002 0.000 0.628 96 A CB -0.286 18.709 19.000 -0.010 0.000 0.816 96 A HN 0.267 8.417 8.150 -0.000 0.000 0.444 97 N N 0.288 118.991 118.700 0.005 0.000 2.069 97 N HA -0.125 4.617 4.740 0.003 0.000 0.191 97 N C 1.750 177.256 175.510 -0.007 0.000 1.031 97 N CA 2.055 55.099 53.050 -0.009 0.000 0.852 97 N CB -1.038 37.470 38.487 0.035 0.000 1.018 97 N HN 0.470 8.850 8.380 -0.000 0.000 0.423 98 T N 1.678 116.248 114.554 0.027 0.000 2.635 98 T HA -0.116 4.236 4.350 0.003 0.000 0.267 98 T C 2.021 176.740 174.700 0.032 0.000 1.040 98 T CA 1.143 63.270 62.100 0.045 0.000 1.156 98 T CB -0.146 68.753 68.868 0.052 0.000 0.863 98 T HN 0.285 8.525 8.240 -0.000 0.000 0.430 99 R N 1.040 121.547 120.500 0.012 0.000 2.091 99 R HA -0.099 4.242 4.340 0.003 0.000 0.238 99 R C 2.989 179.284 176.300 -0.007 0.000 1.136 99 R CA 1.738 57.839 56.100 0.002 0.000 0.959 99 R CB -0.492 29.805 30.300 -0.005 0.000 0.856 99 R HN 0.513 8.783 8.270 -0.000 0.000 0.437 100 S N 0.449 116.133 115.700 -0.027 0.000 2.453 100 S HA -0.034 4.438 4.470 0.003 0.000 0.231 100 S C 1.983 176.547 174.600 -0.060 0.000 1.005 100 S CA 0.588 58.756 58.200 -0.054 0.000 0.949 100 S CB -0.115 63.033 63.200 -0.086 0.000 0.774 100 S HN 0.237 8.547 8.310 -0.000 0.000 0.510 101 L N 0.365 121.566 121.223 -0.036 0.000 2.109 101 L HA 0.111 4.453 4.340 0.003 0.000 0.207 101 L C 2.502 179.453 176.870 0.135 0.000 1.086 101 L CA 0.884 55.730 54.840 0.010 0.000 0.760 101 L CB -0.343 41.736 42.059 0.033 0.000 0.910 101 L HN 0.339 8.569 8.230 -0.000 0.000 0.437 102 L N -0.542 120.744 121.223 0.104 0.000 2.056 102 L HA -0.175 4.167 4.340 0.003 0.000 0.207 102 L C 2.282 179.174 176.870 0.036 0.000 1.078 102 L CA 0.823 55.702 54.840 0.065 0.000 0.749 102 L CB -0.577 41.484 42.059 0.003 0.000 0.901 102 L HN 0.340 8.570 8.230 -0.000 0.000 0.433 103 N N 0.206 118.916 118.700 0.017 0.000 2.166 103 N HA -0.184 4.558 4.740 0.003 0.000 0.186 103 N C 1.790 177.310 175.510 0.017 0.000 1.019 103 N CA 1.121 54.175 53.050 0.007 0.000 0.856 103 N CB -0.354 38.129 38.487 -0.007 0.000 0.993 103 N HN 0.165 8.545 8.380 -0.000 0.000 0.426 104 L N 1.247 122.482 121.223 0.021 0.000 2.046 104 L HA 0.010 4.352 4.340 0.003 0.000 0.208 104 L C 2.105 179.020 176.870 0.074 0.000 1.077 104 L CA 1.513 56.375 54.840 0.037 0.000 0.747 104 L CB -0.995 41.061 42.059 -0.004 0.000 0.896 104 L HN 0.120 8.350 8.230 -0.000 0.000 0.432 105 A N -0.974 121.909 122.820 0.104 0.000 1.933 105 A HA -0.236 4.085 4.320 0.003 0.000 0.218 105 A C 2.237 179.854 177.584 0.055 0.000 1.175 105 A CA 1.834 53.947 52.037 0.127 0.000 0.628 105 A CB -0.633 18.505 19.000 0.229 0.000 0.814 105 A HN 0.608 8.758 8.150 -0.000 0.000 0.444 106 E N -0.550 119.666 120.200 0.027 0.000 2.106 106 E HA -0.080 4.272 4.350 0.003 0.000 0.192 106 E C 2.264 178.854 176.600 -0.017 0.000 0.984 106 E CA 0.832 57.229 56.400 -0.004 0.000 0.806 106 E CB -0.210 29.484 29.700 -0.010 0.000 0.750 106 E HN 0.627 8.987 8.360 -0.000 0.000 0.458 107 A N 1.047 123.868 122.820 0.001 0.000 1.969 107 A HA -0.051 4.271 4.320 0.003 0.000 0.218 107 A C 2.294 179.868 177.584 -0.017 0.000 1.169 107 A CA 1.454 53.488 52.037 -0.005 0.000 0.635 107 A CB -0.400 18.613 19.000 0.022 0.000 0.810 107 A HN 0.300 8.450 8.150 -0.000 0.000 0.445 108 A N -0.850 121.975 122.820 0.009 0.000 1.898 108 A HA -0.054 4.267 4.320 0.003 0.000 0.216 108 A C 2.462 179.984 177.584 -0.102 0.000 1.181 108 A CA 2.001 54.035 52.037 -0.006 0.000 0.620 108 A CB -0.874 18.161 19.000 0.058 0.000 0.819 108 A HN 0.529 8.679 8.150 -0.000 0.000 0.442 109 S N -0.822 114.820 115.700 -0.096 0.000 2.356 109 S HA -0.148 4.324 4.470 0.003 0.000 0.223 109 S C 2.092 176.551 174.600 -0.235 0.000 1.032 109 S CA 2.217 60.331 58.200 -0.144 0.000 1.005 109 S CB -0.672 62.486 63.200 -0.069 0.000 0.867 109 S HN 0.595 8.905 8.310 -0.000 0.000 0.449 110 T N 1.478 115.915 114.554 -0.195 0.000 2.699 110 T HA -0.170 4.182 4.350 0.003 0.000 0.268 110 T C 1.832 176.285 174.700 -0.413 0.000 1.036 110 T CA 1.611 63.563 62.100 -0.246 0.000 1.147 110 T CB -0.750 68.038 68.868 -0.134 0.000 0.862 110 T HN 0.813 9.053 8.240 -0.000 0.000 0.446 111 C N 0.347 119.457 119.300 -0.318 0.000 2.688 111 C HA 0.492 4.954 4.460 0.003 0.000 0.297 111 C C 0.606 175.454 174.990 -0.238 0.000 1.308 111 C CA -0.995 57.862 59.018 -0.269 0.000 1.726 111 C CB -2.014 25.662 27.740 -0.106 0.000 1.982 111 C HN 0.716 8.946 8.230 -0.000 0.000 0.604 112 H N -0.201 118.750 119.070 -0.199 0.000 2.791 112 H HA -0.148 4.409 4.556 0.001 0.000 0.302 112 H C -0.216 174.803 175.328 -0.515 0.000 1.198 112 H CA 1.063 56.849 56.048 -0.437 0.000 1.145 112 H CB -1.441 28.209 29.762 -0.186 0.000 1.385 112 H HN 0.626 8.906 8.280 -0.000 0.000 0.409 113 D N 0.168 120.412 120.400 -0.260 0.000 2.483 113 D HA 0.050 4.692 4.640 0.003 0.000 0.220 113 D C 0.584 176.832 176.300 -0.087 0.000 1.173 113 D CA -0.153 53.796 54.000 -0.085 0.000 0.964 113 D CB -0.206 40.601 40.800 0.011 0.000 1.046 113 D HN 0.259 8.629 8.370 -0.000 0.000 0.517 114 F N 1.684 121.713 119.950 0.132 0.000 2.259 114 F HA -0.031 4.497 4.527 0.003 0.000 0.298 114 F C 2.484 178.363 175.800 0.132 0.000 1.088 114 F CA 0.675 58.747 58.000 0.121 0.000 1.358 114 F CB -0.311 38.747 39.000 0.097 0.000 1.040 114 F HN 0.426 8.726 8.300 -0.000 0.000 0.505 115 A N -0.044 122.967 122.820 0.320 0.000 1.898 115 A HA -0.093 4.229 4.320 0.003 0.000 0.216 115 A C 2.358 180.119 177.584 0.295 0.000 1.181 115 A CA 1.746 53.968 52.037 0.308 0.000 0.620 115 A CB -1.167 18.026 19.000 0.322 0.000 0.819 115 A HN 0.150 8.300 8.150 -0.000 0.000 0.442 116 V N 0.157 120.240 119.914 0.281 0.000 2.261 116 V HA -0.350 3.771 4.120 0.003 0.000 0.246 116 V C 2.672 178.859 176.094 0.155 0.000 1.047 116 V CA 2.338 64.772 62.300 0.224 0.000 1.015 116 V CB -0.775 31.225 31.823 0.295 0.000 0.642 116 V HN 0.574 8.764 8.190 -0.000 0.000 0.446 117 M N -0.196 119.490 119.600 0.144 0.000 2.082 117 M HA -0.240 4.242 4.480 0.003 0.000 0.258 117 M C 2.409 178.787 176.300 0.129 0.000 1.069 117 M CA 2.346 57.727 55.300 0.135 0.000 1.102 117 M CB -0.701 31.971 32.600 0.119 0.000 1.336 117 M HN 0.433 8.723 8.290 -0.000 0.000 0.404 118 A N 0.133 123.045 122.820 0.153 0.000 1.883 118 A HA -0.225 4.097 4.320 0.003 0.000 0.217 118 A C 1.999 179.622 177.584 0.065 0.000 1.186 118 A CA 1.693 53.804 52.037 0.123 0.000 0.624 118 A CB -1.100 17.994 19.000 0.156 0.000 0.822 118 A HN 0.548 8.698 8.150 -0.000 0.000 0.444 119 F N 0.553 120.414 119.950 -0.148 0.000 2.171 119 F HA -0.114 4.414 4.527 0.002 0.000 0.300 119 F C 1.804 177.500 175.800 -0.174 0.000 1.090 119 F CA 1.621 59.436 58.000 -0.309 0.000 1.293 119 F CB -0.220 38.240 39.000 -0.898 0.000 1.013 119 F HN 0.137 8.437 8.300 -0.000 0.000 0.486 120 L N -0.094 120.972 121.223 -0.262 0.000 2.217 120 L HA -0.180 4.162 4.340 0.003 0.000 0.211 120 L C 2.044 178.701 176.870 -0.355 0.000 1.107 120 L CA 1.217 55.848 54.840 -0.349 0.000 0.783 120 L CB -0.967 40.925 42.059 -0.278 0.000 0.919 120 L HN 0.216 8.446 8.230 -0.000 0.000 0.442 121 N N 0.311 118.919 118.700 -0.154 0.000 2.037 121 N HA -0.204 4.538 4.740 0.003 0.000 0.196 121 N C -0.988 174.450 175.510 -0.119 0.000 1.034 121 N CA 1.581 54.616 53.050 -0.026 0.000 0.861 121 N CB -0.811 37.695 38.487 0.032 0.000 1.039 121 N HN 0.255 8.635 8.380 -0.000 0.000 0.427 122 P HA -0.116 4.304 4.420 -0.000 0.000 0.219 122 P C 0.636 177.658 177.300 -0.464 0.000 1.146 122 P CA 1.130 64.009 63.100 -0.369 0.000 0.808 122 P CB -0.076 31.298 31.700 -0.542 0.000 0.779 123 F N -1.311 118.419 119.950 -0.366 0.000 2.163 123 F HA -0.135 4.393 4.527 0.003 0.000 0.297 123 F C 2.696 178.367 175.800 -0.215 0.000 1.094 123 F CA 1.210 59.003 58.000 -0.345 0.000 1.290 123 F CB -1.294 37.462 39.000 -0.407 0.000 1.017 123 F HN 0.040 8.340 8.300 -0.000 0.000 0.483 124 H N 0.329 119.434 119.070 0.059 0.000 2.319 124 H HA -0.149 4.410 4.556 0.005 0.000 0.297 124 H C 2.439 177.764 175.328 -0.006 0.000 1.097 124 H CA 1.687 57.747 56.048 0.021 0.000 1.285 124 H CB -0.881 28.887 29.762 0.009 0.000 1.368 124 H HN 0.267 8.547 8.280 -0.000 0.000 0.495 125 L N 0.311 121.581 121.223 0.078 0.000 2.109 125 L HA -0.150 4.192 4.340 0.003 0.000 0.207 125 L C 2.779 179.648 176.870 -0.002 0.000 1.086 125 L CA 1.050 55.904 54.840 0.024 0.000 0.760 125 L CB -0.394 41.657 42.059 -0.014 0.000 0.910 125 L HN 0.273 8.503 8.230 -0.000 0.000 0.437 126 Q N -0.279 119.495 119.800 -0.042 0.000 2.084 126 Q HA -0.241 4.100 4.340 0.003 0.000 0.202 126 Q C 2.246 178.261 176.000 0.026 0.000 0.978 126 Q CA 1.298 57.079 55.803 -0.037 0.000 0.844 126 Q CB 0.096 28.761 28.738 -0.121 0.000 0.898 126 Q HN 0.376 8.646 8.270 -0.000 0.000 0.426 127 Q N -0.069 119.761 119.800 0.049 0.000 2.135 127 Q HA -0.131 4.211 4.340 0.003 0.000 0.204 127 Q C 2.229 178.271 176.000 0.069 0.000 0.981 127 Q CA 1.392 57.242 55.803 0.078 0.000 0.856 127 Q CB -0.439 28.356 28.738 0.095 0.000 0.902 127 Q HN 0.328 8.598 8.270 -0.000 0.000 0.425 128 V N 1.979 121.927 119.914 0.056 0.000 2.295 128 V HA -0.273 3.849 4.120 0.003 0.000 0.246 128 V C 1.884 178.002 176.094 0.041 0.000 1.049 128 V CA 1.928 64.254 62.300 0.042 0.000 1.024 128 V CB -0.638 31.204 31.823 0.031 0.000 0.648 128 V HN 0.348 8.538 8.190 -0.000 0.000 0.447 129 N N 0.032 118.755 118.700 0.037 0.000 2.120 129 N HA -0.182 4.559 4.740 0.003 0.000 0.188 129 N C 1.881 177.431 175.510 0.066 0.000 1.024 129 N CA 1.533 54.607 53.050 0.040 0.000 0.852 129 N CB -0.275 38.230 38.487 0.030 0.000 1.003 129 N HN 0.593 8.973 8.380 -0.000 0.000 0.424 130 E N 0.859 121.111 120.200 0.086 0.000 2.047 130 E HA -0.081 4.271 4.350 0.003 0.000 0.191 130 E C 1.760 178.440 176.600 0.133 0.000 0.987 130 E CA 0.820 57.298 56.400 0.130 0.000 0.799 130 E CB 0.065 29.858 29.700 0.155 0.000 0.752 130 E HN 0.408 8.768 8.360 -0.000 0.000 0.449 131 E N 0.461 120.724 120.200 0.106 0.000 2.085 131 E HA -0.256 4.095 4.350 0.003 0.000 0.194 131 E C 1.811 178.449 176.600 0.064 0.000 0.994 131 E CA 1.483 57.936 56.400 0.088 0.000 0.801 131 E CB -0.131 29.608 29.700 0.065 0.000 0.743 131 E HN 0.271 8.631 8.360 -0.000 0.000 0.453 132 D N 0.846 121.276 120.400 0.049 0.000 2.097 132 D HA -0.197 4.444 4.640 0.003 0.000 0.195 132 D C 2.001 178.312 176.300 0.018 0.000 0.989 132 D CA 1.530 55.546 54.000 0.026 0.000 0.827 132 D CB 0.046 40.858 40.800 0.020 0.000 0.966 132 D HN -0.014 8.356 8.370 -0.000 0.000 0.456 133 K N -0.014 120.412 120.400 0.044 0.000 2.002 133 K HA -0.136 4.186 4.320 0.003 0.000 0.209 133 K C 2.092 178.696 176.600 0.006 0.000 1.048 133 K CA 1.433 57.743 56.287 0.038 0.000 0.930 133 K CB -0.124 32.439 32.500 0.105 0.000 0.714 133 K HN 0.130 8.380 8.250 -0.000 0.000 0.438 134 I N 1.333 121.956 120.570 0.088 0.000 2.127 134 I HA -0.180 3.992 4.170 0.003 0.000 0.241 134 I C 2.584 178.689 176.117 -0.020 0.000 1.075 134 I CA 1.865 63.228 61.300 0.104 0.000 1.334 134 I CB -1.930 36.214 38.000 0.239 0.000 1.040 134 I HN 0.452 8.662 8.210 -0.000 0.000 0.405 135 G N 0.007 108.807 108.800 -0.000 0.000 2.442 135 G HA2 -0.298 3.663 3.960 0.003 0.000 0.219 135 G HA3 -0.298 3.663 3.960 0.003 0.000 0.219 135 G C 1.903 176.751 174.900 -0.086 0.000 1.141 135 G CA 1.322 46.404 45.100 -0.030 0.000 0.763 135 G HN 0.459 8.749 8.290 -0.000 0.000 0.554 136 S N 0.005 115.643 115.700 -0.103 0.000 2.357 136 S HA 0.014 4.486 4.470 0.003 0.000 0.221 136 S C 2.421 176.886 174.600 -0.226 0.000 1.031 136 S CA 0.829 58.950 58.200 -0.132 0.000 0.982 136 S CB -0.267 62.871 63.200 -0.103 0.000 0.853 136 S HN 0.342 8.652 8.310 -0.000 0.000 0.458 137 I N 1.401 121.767 120.570 -0.339 0.000 2.163 137 I HA -0.171 4.001 4.170 0.003 0.000 0.243 137 I C 2.385 178.117 176.117 -0.642 0.000 1.085 137 I CA 1.086 62.027 61.300 -0.600 0.000 1.347 137 I CB -0.379 37.008 38.000 -1.022 0.000 1.044 137 I HN 0.346 8.556 8.210 -0.000 0.000 0.408 138 L N 1.115 122.041 121.223 -0.495 0.000 2.127 138 L HA -0.182 4.160 4.340 0.003 0.000 0.211 138 L C 2.441 179.181 176.870 -0.217 0.000 1.089 138 L CA 2.091 56.743 54.840 -0.314 0.000 0.757 138 L CB -0.680 41.312 42.059 -0.111 0.000 0.899 138 L HN 0.194 8.424 8.230 -0.000 0.000 0.434 139 A N -0.787 121.920 122.820 -0.188 0.000 1.929 139 A HA -0.158 4.164 4.320 0.003 0.000 0.216 139 A C 2.288 179.788 177.584 -0.140 0.000 1.176 139 A CA 1.618 53.576 52.037 -0.132 0.000 0.628 139 A CB -0.369 18.568 19.000 -0.104 0.000 0.816 139 A HN 0.519 8.669 8.150 -0.000 0.000 0.444 140 K N -0.419 119.868 120.400 -0.188 0.000 2.062 140 K HA 0.005 4.327 4.320 0.003 0.000 0.205 140 K C 1.841 178.339 176.600 -0.169 0.000 1.051 140 K CA 1.183 57.368 56.287 -0.170 0.000 0.941 140 K CB -0.326 32.055 32.500 -0.198 0.000 0.719 140 K HN 0.253 8.503 8.250 -0.000 0.000 0.440 141 V N 1.611 121.378 119.914 -0.245 0.000 2.287 141 V HA -0.270 3.852 4.120 0.003 0.000 0.248 141 V C 2.164 178.189 176.094 -0.116 0.000 1.053 141 V CA 2.205 64.379 62.300 -0.209 0.000 1.027 141 V CB -0.691 30.942 31.823 -0.317 0.000 0.646 141 V HN 0.405 8.595 8.190 -0.000 0.000 0.447 142 T N -0.593 113.897 114.554 -0.107 0.000 2.684 142 T HA -0.238 4.114 4.350 0.003 0.000 0.267 142 T C 1.772 176.445 174.700 -0.045 0.000 1.036 142 T CA 1.885 63.948 62.100 -0.062 0.000 1.148 142 T CB -0.406 68.428 68.868 -0.057 0.000 0.863 142 T HN 0.499 8.739 8.240 -0.000 0.000 0.436 143 D N 0.861 121.228 120.400 -0.055 0.000 2.084 143 D HA -0.083 4.559 4.640 0.003 0.000 0.194 143 D C 2.226 178.511 176.300 -0.024 0.000 0.990 143 D CA 1.155 55.132 54.000 -0.038 0.000 0.826 143 D CB -0.166 40.606 40.800 -0.046 0.000 0.971 143 D HN 0.449 8.819 8.370 -0.000 0.000 0.453 144 E N -0.433 119.749 120.200 -0.030 0.000 2.204 144 E HA -0.156 4.196 4.350 0.003 0.000 0.195 144 E C 1.246 177.859 176.600 0.021 0.000 0.990 144 E CA 0.495 56.892 56.400 -0.006 0.000 0.821 144 E CB -0.075 29.620 29.700 -0.009 0.000 0.750 144 E HN 0.146 8.506 8.360 -0.000 0.000 0.477 145 N N 0.575 119.285 118.700 0.016 0.000 2.515 145 N HA -0.019 4.723 4.740 0.003 0.000 0.191 145 N C 0.920 176.453 175.510 0.039 0.000 1.182 145 N CA 0.213 53.289 53.050 0.043 0.000 0.879 145 N CB 0.165 38.673 38.487 0.036 0.000 0.984 145 N HN 0.050 8.430 8.380 -0.000 0.000 0.453 146 R N -1.640 118.874 120.500 0.023 0.000 2.236 146 R HA 0.109 4.450 4.340 0.003 0.000 0.208 146 R C -0.040 176.277 176.300 0.027 0.000 1.036 146 R CA 0.679 56.791 56.100 0.021 0.000 1.001 146 R CB 0.205 30.511 30.300 0.009 0.000 0.896 146 R HN 0.023 8.293 8.270 -0.000 0.000 0.464 147 T N 2.336 116.910 114.554 0.034 0.000 2.779 147 T HA 0.296 4.648 4.350 0.003 0.000 0.280 147 T C -2.577 172.155 174.700 0.052 0.000 0.987 147 T CA -1.730 60.391 62.100 0.036 0.000 0.966 147 T CB 2.090 70.975 68.868 0.028 0.000 0.933 147 T HN -0.176 8.064 8.240 -0.000 0.000 0.442 148 P HA 0.229 4.649 4.420 -0.000 0.000 0.264 148 P C 1.107 178.445 177.300 0.063 0.000 1.193 148 P CA 0.867 64.005 63.100 0.063 0.000 0.763 148 P CB 0.355 32.086 31.700 0.050 0.000 0.810 149 G N 2.570 111.421 108.800 0.085 0.000 2.320 149 G HA2 -0.344 3.618 3.960 0.003 0.000 0.242 149 G HA3 -0.344 3.618 3.960 0.003 0.000 0.242 149 G C 0.971 175.921 174.900 0.082 0.000 1.033 149 G CA 0.234 45.377 45.100 0.071 0.000 0.620 149 G HN 0.535 8.825 8.290 -0.000 0.000 0.517 150 L N -0.004 121.267 121.223 0.081 0.000 2.079 150 L HA 0.009 4.350 4.340 0.003 0.000 0.210 150 L C 2.764 179.699 176.870 0.109 0.000 1.081 150 L CA 2.248 57.132 54.840 0.072 0.000 0.752 150 L CB -0.277 41.814 42.059 0.052 0.000 0.896 150 L HN 0.432 8.662 8.230 -0.000 0.000 0.433 151 L N -0.168 121.158 121.223 0.172 0.000 2.191 151 L HA -0.192 4.149 4.340 0.003 0.000 0.212 151 L C 2.674 179.784 176.870 0.400 0.000 1.103 151 L CA 1.417 56.409 54.840 0.253 0.000 0.769 151 L CB -0.603 41.618 42.059 0.270 0.000 0.908 151 L HN 0.140 8.370 8.230 -0.000 0.000 0.438 152 R N -0.366 120.313 120.500 0.299 0.000 2.139 152 R HA -0.123 4.219 4.340 0.003 0.000 0.243 152 R C 2.384 178.732 176.300 0.080 0.000 1.145 152 R CA 1.447 57.596 56.100 0.082 0.000 0.976 152 R CB -1.273 28.970 30.300 -0.094 0.000 0.866 152 R HN 0.695 8.965 8.270 -0.000 0.000 0.449 153 S N 0.436 116.183 115.700 0.078 0.000 2.453 153 S HA -0.071 4.401 4.470 0.003 0.000 0.231 153 S C 1.975 176.610 174.600 0.058 0.000 1.005 153 S CA 0.504 58.733 58.200 0.049 0.000 0.949 153 S CB -0.217 63.002 63.200 0.032 0.000 0.774 153 S HN 0.211 8.521 8.310 -0.000 0.000 0.510 154 L N 2.014 123.289 121.223 0.087 0.000 2.093 154 L HA 0.057 4.399 4.340 0.003 0.000 0.208 154 L C 1.950 178.869 176.870 0.081 0.000 1.085 154 L CA 2.127 57.002 54.840 0.058 0.000 0.755 154 L CB -0.697 41.381 42.059 0.032 0.000 0.904 154 L HN 0.270 8.500 8.230 -0.000 0.000 0.435 155 D N -1.493 119.008 120.400 0.167 0.000 2.120 155 D HA -0.143 4.499 4.640 0.003 0.000 0.202 155 D C 2.146 178.500 176.300 0.089 0.000 0.972 155 D CA 1.264 55.371 54.000 0.179 0.000 0.837 155 D CB 0.090 41.103 40.800 0.355 0.000 0.989 155 D HN 0.140 8.510 8.370 -0.000 0.000 0.469 156 V N -0.078 119.869 119.914 0.055 0.000 2.332 156 V HA -0.204 3.918 4.120 0.003 0.000 0.248 156 V C 2.160 178.267 176.094 0.022 0.000 1.055 156 V CA 1.287 63.599 62.300 0.020 0.000 1.038 156 V CB -0.247 31.574 31.823 -0.003 0.000 0.651 156 V HN 0.126 8.316 8.190 -0.000 0.000 0.450 157 V N -1.094 118.835 119.914 0.025 0.000 2.388 157 V HA -0.013 4.109 4.120 0.003 0.000 0.217 157 V C 1.427 177.535 176.094 0.023 0.000 1.085 157 V CA 0.896 63.207 62.300 0.019 0.000 1.092 157 V CB -0.708 31.122 31.823 0.012 0.000 0.695 157 V HN 0.483 8.673 8.190 -0.000 0.000 0.482 158 S N 0.000 115.710 115.700 0.017 0.000 2.498 158 S HA 0.000 4.472 4.470 0.003 0.000 0.327 158 S CA 0.000 58.209 58.200 0.015 0.000 1.107 158 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 158 S HN 0.000 8.310 8.310 -0.000 0.000 0.517