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 3ayk_1_A DATA FIRST_RESID 7 DATA SEQUENCE PRWEQTHLTY RIENYTPDLP RADVDHAIEK AFQLWSNVTP LTFTKVSEGQ DATA SEQUENCE ADIMISFVRG DHRDNSPFDG PGGNLAHAFQ PGPGIGGDAH FDEDERWTNN DATA SEQUENCE FREYNLHRVA AHELGHSLGL SHSTDIGALM YPSYTFSGDV QLAQDDIDGI DATA SEQUENCE QAIYGRS 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 7 P HA 0.000 4.333 4.420 -0.144 0.000 0.216 7 P C 0.000 177.171 177.300 -0.215 0.000 1.155 7 P CA 0.000 62.997 63.100 -0.172 0.000 0.800 7 P CB 0.000 31.573 31.700 -0.211 0.000 0.726 8 R N -1.922 118.431 120.500 -0.245 0.000 2.764 8 R HA 0.246 4.433 4.340 -0.256 0.000 0.270 8 R C -0.780 175.371 176.300 -0.249 0.000 1.014 8 R CA -0.316 55.651 56.100 -0.222 0.000 0.904 8 R CB 2.272 32.511 30.300 -0.101 0.000 1.236 8 R HN -0.122 8.014 8.270 -0.224 0.000 0.466 9 W N 1.253 122.605 121.300 0.086 0.000 2.345 9 W HA -0.035 4.657 4.660 0.054 0.000 0.308 9 W C 0.242 176.823 176.519 0.103 0.000 1.273 9 W CA -0.078 57.320 57.345 0.089 0.000 1.243 9 W CB 0.080 29.600 29.460 0.100 0.000 1.260 9 W HN 0.508 8.842 8.180 0.256 0.000 0.509 10 E N 1.657 121.995 120.200 0.230 0.000 2.435 10 E HA -0.092 4.337 4.350 0.131 0.000 0.195 10 E C -0.057 176.632 176.600 0.148 0.000 1.029 10 E CA 0.275 56.762 56.400 0.146 0.000 0.865 10 E CB 0.374 30.113 29.700 0.066 0.000 0.833 10 E HN 0.374 8.849 8.360 0.192 0.000 0.510 11 Q N -1.987 117.917 119.800 0.173 0.000 2.306 11 Q HA 0.093 4.438 4.340 0.008 0.000 0.241 11 Q C 0.448 176.409 176.000 -0.065 0.000 0.948 11 Q CA -0.144 55.685 55.803 0.044 0.000 0.886 11 Q CB 1.178 29.949 28.738 0.055 0.000 1.227 11 Q HN -0.440 7.941 8.270 0.273 0.053 0.457 12 T N -3.511 110.869 114.554 -0.289 0.000 3.086 12 T HA -0.045 4.111 4.350 -0.323 0.000 0.250 12 T C -1.165 173.115 174.700 -0.701 0.000 1.074 12 T CA 0.561 62.363 62.100 -0.496 0.000 0.988 12 T CB 0.429 68.942 68.868 -0.591 0.000 0.988 12 T HN 0.231 8.279 8.240 -0.322 0.000 0.530 13 H N 0.326 119.272 119.070 -0.206 0.000 2.600 13 H HA 0.697 5.163 4.556 -0.415 -0.159 0.357 13 H C -0.621 174.500 175.328 -0.346 0.000 1.106 13 H CA -1.501 54.367 56.048 -0.301 0.000 1.193 13 H CB 2.965 32.612 29.762 -0.192 0.000 1.594 13 H HN -0.642 7.368 8.280 -0.353 0.059 0.526 14 L N 1.837 122.829 121.223 -0.386 0.000 2.371 14 L HA 0.443 4.760 4.340 -0.289 -0.150 0.262 14 L C -0.687 176.068 176.870 -0.192 0.000 1.006 14 L CA -1.449 53.178 54.840 -0.355 0.000 0.818 14 L CB 3.972 45.737 42.059 -0.491 0.000 1.354 14 L HN 0.794 8.696 8.230 -0.547 0.000 0.415 15 T N -2.439 112.036 114.554 -0.131 0.000 2.887 15 T HA 0.758 5.198 4.350 -0.127 -0.165 0.288 15 T C -1.102 173.585 174.700 -0.021 0.000 1.021 15 T CA -2.218 59.816 62.100 -0.110 0.000 1.000 15 T CB 3.134 71.916 68.868 -0.143 0.000 1.034 15 T HN -0.170 8.129 8.240 -0.174 -0.164 0.467 16 Y N -2.221 118.011 120.300 -0.113 0.000 2.581 16 Y HA 0.975 5.699 4.550 -0.013 -0.182 0.345 16 Y C -2.837 173.051 175.900 -0.021 0.000 1.036 16 Y CA -2.576 55.499 58.100 -0.041 0.000 1.042 16 Y CB 3.535 41.995 38.460 0.001 0.000 1.289 16 Y HN -0.020 7.877 8.280 -0.638 0.000 0.471 17 R N -0.831 119.733 120.500 0.107 0.000 2.566 17 R HA 0.434 4.727 4.340 -0.079 0.000 0.271 17 R C -2.423 173.925 176.300 0.080 0.000 1.071 17 R CA -0.998 55.109 56.100 0.012 0.000 0.915 17 R CB 4.709 34.986 30.300 -0.038 0.000 1.228 17 R HN -0.135 8.267 8.270 0.219 0.000 0.449 18 I N 6.194 126.783 120.570 0.031 0.000 2.325 18 I HA 0.123 4.408 4.170 -0.062 -0.152 0.291 18 I C -0.006 176.035 176.117 -0.127 0.000 1.019 18 I CA -0.107 61.135 61.300 -0.098 0.000 1.302 18 I CB 0.429 38.246 38.000 -0.305 0.000 1.401 18 I HN 0.543 8.775 8.210 0.037 0.000 0.485 19 E N 9.016 129.166 120.200 -0.083 0.000 2.051 19 E HA -0.284 4.054 4.350 -0.020 0.000 0.192 19 E C -0.344 176.219 176.600 -0.061 0.000 0.991 19 E CA 2.309 58.684 56.400 -0.041 0.000 0.799 19 E CB 0.723 30.420 29.700 -0.005 0.000 0.748 19 E HN 0.793 9.112 8.360 -0.067 0.000 0.449 20 N N -5.342 113.293 118.700 -0.109 0.000 2.859 20 N HA -0.007 4.694 4.740 -0.065 0.000 0.250 20 N C -2.248 173.143 175.510 -0.197 0.000 1.341 20 N CA -0.803 52.193 53.050 -0.089 0.000 0.881 20 N CB 0.384 38.890 38.487 0.032 0.000 1.516 20 N HN -0.529 7.793 8.380 -0.096 0.000 0.503 21 Y N -2.458 117.860 120.300 0.030 0.000 2.334 21 Y HA 0.102 4.615 4.550 -0.062 0.000 0.328 21 Y C 0.375 176.152 175.900 -0.204 0.000 1.130 21 Y CA -0.164 57.892 58.100 -0.073 0.000 1.163 21 Y CB 1.411 39.840 38.460 -0.053 0.000 1.207 21 Y HN 0.048 8.477 8.280 0.248 0.000 0.471 22 T N 4.095 118.440 114.554 -0.348 0.000 2.907 22 T HA 0.313 4.514 4.350 -0.248 0.000 0.298 22 T C -0.361 174.258 174.700 -0.134 0.000 1.017 22 T CA -3.738 58.154 62.100 -0.347 0.000 1.118 22 T CB 0.698 69.183 68.868 -0.638 0.000 0.948 22 T HN 0.229 8.116 8.240 -0.588 0.000 0.531 23 P HA -0.016 4.389 4.420 -0.024 0.000 0.228 23 P C -0.358 176.922 177.300 -0.034 0.000 1.151 23 P CA 0.898 63.975 63.100 -0.037 0.000 0.770 23 P CB 0.004 31.689 31.700 -0.025 0.000 0.786 24 D N -0.639 119.736 120.400 -0.042 0.000 2.144 24 D HA -0.189 4.446 4.640 -0.008 0.000 0.199 24 D C 0.459 176.761 176.300 0.004 0.000 0.984 24 D CA 2.005 56.000 54.000 -0.009 0.000 0.834 24 D CB 0.486 41.301 40.800 0.024 0.000 0.955 24 D HN -0.557 7.709 8.370 -0.071 0.062 0.465 25 L N -3.048 118.169 121.223 -0.010 0.000 2.409 25 L HA 0.322 4.665 4.340 0.005 0.000 0.262 25 L C -2.860 173.996 176.870 -0.022 0.000 0.992 25 L CA -2.631 52.209 54.840 0.000 0.000 0.817 25 L CB 2.330 44.407 42.059 0.029 0.000 1.350 25 L HN -0.861 7.338 8.230 -0.042 0.006 0.411 26 P HA 0.051 4.418 4.420 -0.088 0.000 0.280 26 P C -0.334 176.879 177.300 -0.144 0.000 1.278 26 P CA -0.700 62.348 63.100 -0.086 0.000 0.787 26 P CB 0.593 32.243 31.700 -0.083 0.000 1.163 27 R N -2.033 118.265 120.500 -0.337 0.000 2.112 27 R HA -0.189 3.788 4.340 -0.606 0.000 0.216 27 R C 1.666 177.779 176.300 -0.311 0.000 1.080 27 R CA 3.081 58.753 56.100 -0.714 0.000 0.996 27 R CB -0.945 28.447 30.300 -1.513 0.000 0.902 27 R HN 0.318 8.402 8.270 -0.310 0.000 0.449 28 A N 0.949 123.645 122.820 -0.208 0.000 1.917 28 A HA -0.280 3.999 4.320 -0.069 0.000 0.219 28 A C 1.698 179.272 177.584 -0.017 0.000 1.182 28 A CA 3.132 55.116 52.037 -0.088 0.000 0.633 28 A CB -1.283 17.669 19.000 -0.080 0.000 0.819 28 A HN 0.347 8.362 8.150 -0.226 0.000 0.448 29 D N -2.220 118.166 120.400 -0.023 0.000 2.144 29 D HA -0.263 4.393 4.640 0.027 0.000 0.200 29 D C 2.078 178.422 176.300 0.074 0.000 0.978 29 D CA 3.998 58.013 54.000 0.024 0.000 0.833 29 D CB -0.435 40.370 40.800 0.008 0.000 0.961 29 D HN 0.163 8.499 8.370 -0.055 0.001 0.470 30 V N 0.328 120.285 119.914 0.071 0.000 2.358 30 V HA -0.420 3.749 4.120 0.081 0.000 0.246 30 V C 1.390 177.578 176.094 0.156 0.000 1.047 30 V CA 3.631 66.004 62.300 0.123 0.000 1.035 30 V CB -0.215 31.745 31.823 0.227 0.000 0.658 30 V HN -0.838 7.297 8.190 0.030 0.073 0.452 31 D N -0.220 120.293 120.400 0.189 0.000 2.123 31 D HA -0.371 4.425 4.640 0.260 0.000 0.196 31 D C 1.864 178.248 176.300 0.140 0.000 0.992 31 D CA 4.323 58.447 54.000 0.205 0.000 0.833 31 D CB 0.231 41.137 40.800 0.177 0.000 0.954 31 D HN 0.643 8.970 8.370 0.134 0.123 0.455 32 H N 1.241 120.325 119.070 0.024 0.000 2.319 32 H HA -0.338 4.215 4.556 -0.005 0.000 0.299 32 H C 1.558 176.842 175.328 -0.074 0.000 1.092 32 H CA 3.414 59.449 56.048 -0.022 0.000 1.302 32 H CB 0.002 29.736 29.762 -0.047 0.000 1.373 32 H HN -0.452 7.941 8.280 0.195 0.005 0.497 33 A N -0.811 121.965 122.820 -0.074 0.000 1.883 33 A HA -0.321 3.732 4.320 -0.444 0.000 0.217 33 A C 2.384 179.891 177.584 -0.129 0.000 1.186 33 A CA 3.192 55.117 52.037 -0.187 0.000 0.624 33 A CB -0.733 18.260 19.000 -0.012 0.000 0.822 33 A HN -0.349 7.848 8.150 0.079 0.000 0.444 34 I N -2.496 118.037 120.570 -0.062 0.000 2.315 34 I HA -0.433 3.641 4.170 -0.161 0.000 0.248 34 I C 1.832 177.907 176.117 -0.069 0.000 1.117 34 I CA 2.562 63.804 61.300 -0.096 0.000 1.404 34 I CB -1.452 36.527 38.000 -0.034 0.000 1.071 34 I HN 0.095 8.299 8.210 -0.011 0.000 0.419 35 E N 1.304 121.499 120.200 -0.008 0.000 2.072 35 E HA -0.410 4.064 4.350 0.207 0.000 0.191 35 E C 2.229 178.790 176.600 -0.064 0.000 0.985 35 E CA 3.366 59.801 56.400 0.058 0.000 0.801 35 E CB -0.133 29.605 29.700 0.063 0.000 0.750 35 E HN 0.508 8.748 8.360 -0.008 0.116 0.452 36 K N -0.959 119.272 120.400 -0.282 0.000 2.057 36 K HA -0.294 3.867 4.320 -0.266 0.000 0.207 36 K C 2.152 178.676 176.600 -0.127 0.000 1.049 36 K CA 3.267 59.353 56.287 -0.336 0.000 0.931 36 K CB -0.056 32.023 32.500 -0.702 0.000 0.714 36 K HN 0.314 8.217 8.250 -0.389 0.114 0.440 37 A N -0.566 122.232 122.820 -0.037 0.000 1.877 37 A HA -0.228 4.155 4.320 0.104 0.000 0.216 37 A C 2.177 179.663 177.584 -0.165 0.000 1.186 37 A CA 3.079 55.100 52.037 -0.026 0.000 0.620 37 A CB -0.674 18.229 19.000 -0.161 0.000 0.822 37 A HN -0.562 7.529 8.150 -0.097 0.000 0.443 38 F N -2.191 117.653 119.950 -0.177 0.000 2.134 38 F HA -0.423 3.823 4.527 -0.469 0.000 0.299 38 F C 2.205 177.943 175.800 -0.103 0.000 1.097 38 F CA 4.019 61.804 58.000 -0.357 0.000 1.264 38 F CB -0.453 38.201 39.000 -0.576 0.000 1.001 38 F HN -0.617 7.517 8.300 -0.277 0.000 0.479 39 Q N -0.921 118.947 119.800 0.112 0.000 2.084 39 Q HA -0.474 3.958 4.340 0.154 0.000 0.202 39 Q C 2.445 178.456 176.000 0.018 0.000 0.978 39 Q CA 3.662 59.516 55.803 0.085 0.000 0.844 39 Q CB -0.048 28.705 28.738 0.025 0.000 0.898 39 Q HN -0.160 8.077 8.270 0.075 0.078 0.426 40 L N -1.330 119.832 121.223 -0.102 0.000 2.042 40 L HA -0.400 3.830 4.340 -0.183 0.000 0.210 40 L C 2.360 179.058 176.870 -0.286 0.000 1.076 40 L CA 2.869 57.552 54.840 -0.263 0.000 0.749 40 L CB -0.450 41.333 42.059 -0.460 0.000 0.893 40 L HN -0.293 7.797 8.230 -0.106 0.077 0.432 41 W N -2.891 118.400 121.300 -0.015 0.000 2.443 41 W HA -0.324 4.347 4.660 0.019 0.000 0.296 41 W C 2.377 178.971 176.519 0.126 0.000 1.202 41 W CA 2.711 60.078 57.345 0.036 0.000 1.312 41 W CB 0.087 29.554 29.460 0.012 0.000 1.120 41 W HN -0.542 7.500 8.180 -0.086 0.086 0.536 42 S N 0.564 116.503 115.700 0.398 0.000 2.406 42 S HA -0.259 4.524 4.470 0.334 -0.113 0.228 42 S C 2.862 177.566 174.600 0.173 0.000 1.020 42 S CA 2.676 61.071 58.200 0.324 0.000 0.965 42 S CB -0.106 63.313 63.200 0.364 0.000 0.798 42 S HN 0.565 8.927 8.310 0.373 0.172 0.488 43 N N 2.284 121.053 118.700 0.114 0.000 2.348 43 N HA -0.228 4.549 4.740 0.061 0.000 0.185 43 N C 0.866 176.407 175.510 0.052 0.000 1.019 43 N CA 2.921 56.005 53.050 0.057 0.000 0.880 43 N CB 0.363 38.856 38.487 0.009 0.000 0.965 43 N HN 0.610 8.924 8.380 0.107 0.131 0.437 44 V N -10.796 109.162 119.914 0.073 0.000 3.477 44 V HA 0.390 4.542 4.120 0.053 0.000 0.297 44 V C -1.551 174.608 176.094 0.108 0.000 1.433 44 V CA -1.134 61.210 62.300 0.073 0.000 1.052 44 V CB 0.547 32.403 31.823 0.053 0.000 0.895 44 V HN -0.729 7.374 8.190 0.101 0.147 0.438 45 T N -3.202 111.428 114.554 0.126 0.000 2.912 45 T HA 0.566 4.971 4.350 0.092 0.000 0.299 45 T C -1.969 172.766 174.700 0.057 0.000 1.052 45 T CA -3.380 58.779 62.100 0.098 0.000 0.996 45 T CB 2.209 71.141 68.868 0.107 0.000 1.070 45 T HN -0.537 7.647 8.240 0.140 0.140 0.465 46 P HA -0.022 4.419 4.420 0.035 0.000 0.242 46 P C -1.080 176.195 177.300 -0.041 0.000 1.198 46 P CA 0.308 63.412 63.100 0.008 0.000 0.756 46 P CB -0.274 31.431 31.700 0.008 0.000 0.911 47 L N -3.611 117.552 121.223 -0.099 0.000 2.452 47 L HA 0.202 4.541 4.340 -0.290 -0.173 0.267 47 L C 0.014 176.802 176.870 -0.138 0.000 1.188 47 L CA -0.155 54.551 54.840 -0.225 0.000 0.821 47 L CB 0.531 42.394 42.059 -0.328 0.000 1.102 47 L HN -0.620 7.439 8.230 -0.070 0.129 0.470 48 T N -6.098 108.303 114.554 -0.254 0.000 2.893 48 T HA 0.423 4.788 4.350 0.025 0.000 0.291 48 T C -1.215 173.174 174.700 -0.518 0.000 1.028 48 T CA -1.711 60.301 62.100 -0.146 0.000 0.995 48 T CB 2.607 71.487 68.868 0.020 0.000 1.051 48 T HN -0.170 7.878 8.240 -0.319 0.000 0.470 49 F N 0.652 120.578 119.950 -0.040 0.000 2.593 49 F HA 0.971 5.633 4.527 -0.163 -0.233 0.320 49 F C 0.186 175.916 175.800 -0.117 0.000 1.060 49 F CA -1.697 56.209 58.000 -0.157 0.000 0.940 49 F CB 4.152 42.897 39.000 -0.424 0.000 1.268 49 F HN 0.248 8.667 8.300 0.198 0.000 0.475 50 T N 2.666 117.230 114.554 0.015 0.000 3.105 50 T HA 0.218 4.539 4.350 -0.049 0.000 0.321 50 T C -1.816 172.626 174.700 -0.431 0.000 1.135 50 T CA -0.019 62.007 62.100 -0.123 0.000 1.053 50 T CB 2.909 71.695 68.868 -0.136 0.000 1.133 50 T HN 0.199 8.448 8.240 0.016 0.000 0.463 51 K N 7.175 127.257 120.400 -0.530 0.000 2.298 51 K HA 0.313 3.935 4.320 -1.492 -0.197 0.280 51 K C -0.205 176.154 176.600 -0.401 0.000 1.032 51 K CA -0.122 55.677 56.287 -0.813 0.000 0.958 51 K CB 0.897 33.094 32.500 -0.504 0.000 0.978 51 K HN 0.275 8.361 8.250 -0.274 0.000 0.472 52 V N 1.569 121.269 119.914 -0.356 0.000 2.540 52 V HA 0.270 4.297 4.120 -0.155 0.000 0.302 52 V C -0.929 175.090 176.094 -0.125 0.000 1.035 52 V CA -1.823 60.365 62.300 -0.187 0.000 0.873 52 V CB 1.757 33.486 31.823 -0.157 0.000 0.992 52 V HN -0.093 7.823 8.190 -0.457 0.000 0.428 53 S N 2.918 118.571 115.700 -0.078 0.000 2.556 53 S HA 0.034 4.484 4.470 -0.033 0.000 0.216 53 S C -0.389 174.194 174.600 -0.028 0.000 0.970 53 S CA 0.466 58.643 58.200 -0.039 0.000 0.912 53 S CB 0.102 63.289 63.200 -0.021 0.000 0.790 53 S HN 0.260 8.525 8.310 -0.075 0.000 0.504 54 E N -1.478 118.700 120.200 -0.037 0.000 2.412 54 E HA 0.106 4.446 4.350 -0.015 0.000 0.279 54 E C -1.897 174.687 176.600 -0.027 0.000 0.984 54 E CA -0.608 55.777 56.400 -0.024 0.000 0.788 54 E CB 2.067 31.755 29.700 -0.019 0.000 1.277 54 E HN -0.668 7.589 8.360 -0.053 0.072 0.455 55 G N 0.679 109.470 108.800 -0.016 0.000 2.829 55 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.628 55 G HA3 -0.222 3.728 3.960 -0.017 0.000 0.628 55 G C -1.763 173.131 174.900 -0.010 0.000 1.412 55 G CA -0.447 44.645 45.100 -0.012 0.000 0.864 55 G HN -0.040 8.244 8.290 -0.010 0.000 0.544 56 Q N -1.088 118.712 119.800 -0.001 0.000 2.299 56 Q HA 0.001 4.347 4.340 0.010 0.000 0.246 56 Q C -0.759 175.242 176.000 0.001 0.000 0.935 56 Q CA -0.279 55.529 55.803 0.009 0.000 0.887 56 Q CB 0.733 29.485 28.738 0.023 0.000 1.223 56 Q HN 0.085 8.356 8.270 0.001 0.000 0.439 57 A N 1.319 124.144 122.820 0.007 0.000 2.340 57 A HA 0.099 4.399 4.320 -0.033 0.000 0.331 57 A C -1.027 176.569 177.584 0.021 0.000 1.140 57 A CA -1.475 50.557 52.037 -0.007 0.000 0.801 57 A CB 2.365 21.356 19.000 -0.014 0.000 1.234 57 A HN -0.000 8.162 8.150 0.021 0.000 0.469 58 D N 0.309 120.695 120.400 -0.025 0.000 2.117 58 D HA -0.206 4.469 4.640 0.059 0.000 0.197 58 D C 0.106 176.406 176.300 0.000 0.000 0.987 58 D CA 3.297 57.256 54.000 -0.067 0.000 0.829 58 D CB 0.891 41.464 40.800 -0.379 0.000 0.961 58 D HN -0.233 8.102 8.370 -0.058 0.000 0.460 59 I N -2.645 117.947 120.570 0.036 0.000 2.382 59 I HA 0.169 4.438 4.170 0.165 0.000 0.286 59 I C -2.029 174.192 176.117 0.172 0.000 1.002 59 I CA -0.936 60.449 61.300 0.141 0.000 1.135 59 I CB 1.623 39.736 38.000 0.189 0.000 1.288 59 I HN -0.464 7.759 8.210 0.033 0.007 0.448 60 M N 7.131 126.828 119.600 0.162 0.000 2.238 60 M HA 0.356 4.910 4.480 0.124 0.000 0.350 60 M C -1.010 175.380 176.300 0.149 0.000 1.138 60 M CA -0.295 55.088 55.300 0.138 0.000 1.040 60 M CB 2.164 34.833 32.600 0.116 0.000 1.639 60 M HN -0.014 8.379 8.290 0.171 0.000 0.451 61 I N 4.673 125.304 120.570 0.101 0.000 2.406 61 I HA 0.625 5.025 4.170 0.116 -0.161 0.290 61 I C -1.333 174.738 176.117 -0.077 0.000 0.999 61 I CA -1.183 60.134 61.300 0.028 0.000 1.124 61 I CB 1.901 39.868 38.000 -0.055 0.000 1.289 61 I HN 0.392 8.656 8.210 0.090 0.000 0.441 62 S N 5.208 120.835 115.700 -0.122 0.000 2.579 62 S HA 0.492 4.904 4.470 -0.096 0.000 0.272 62 S C -1.635 172.783 174.600 -0.302 0.000 1.141 62 S CA -1.683 56.427 58.200 -0.149 0.000 0.843 62 S CB 3.185 66.350 63.200 -0.058 0.000 1.122 62 S HN 0.214 8.510 8.310 -0.024 0.000 0.468 63 F N 0.929 120.859 119.950 -0.033 0.000 2.450 63 F HA 0.381 5.082 4.527 0.087 -0.122 0.332 63 F C 0.168 175.925 175.800 -0.071 0.000 1.093 63 F CA -0.407 57.591 58.000 -0.004 0.000 1.003 63 F CB 2.260 41.254 39.000 -0.011 0.000 1.151 63 F HN -0.413 8.190 8.300 0.247 -0.155 0.474 64 V N -1.745 118.189 119.914 0.034 0.000 3.141 64 V HA 0.487 4.591 4.120 -0.027 0.000 0.312 64 V C -2.065 173.961 176.094 -0.113 0.000 1.157 64 V CA -2.669 59.567 62.300 -0.107 0.000 1.041 64 V CB 3.772 35.341 31.823 -0.425 0.000 1.071 64 V HN 0.250 8.477 8.190 0.061 0.000 0.441 65 R N -0.600 119.871 120.500 -0.048 0.000 2.725 65 R HA 0.155 4.417 4.340 -0.130 0.000 0.277 65 R C 0.639 177.009 176.300 0.117 0.000 0.987 65 R CA -1.193 54.893 56.100 -0.022 0.000 0.901 65 R CB 3.926 34.229 30.300 0.005 0.000 1.207 65 R HN 0.045 8.320 8.270 0.010 0.000 0.463 66 G N 3.181 112.068 108.800 0.144 0.000 2.602 66 G HA2 -0.492 3.615 3.960 0.246 0.000 0.317 66 G HA3 -0.492 3.567 3.960 0.165 0.000 0.317 66 G C -1.757 173.380 174.900 0.395 0.000 1.327 66 G CA 0.476 45.718 45.100 0.237 0.000 0.971 66 G HN -0.211 8.341 8.290 0.051 -0.232 0.540 67 D N 2.338 122.909 120.400 0.284 0.000 2.348 67 D HA -0.030 4.795 4.640 0.308 0.000 0.253 67 D C -0.538 175.956 176.300 0.324 0.000 1.161 67 D CA 0.241 54.404 54.000 0.272 0.000 0.876 67 D CB 0.511 41.384 40.800 0.122 0.000 1.160 67 D HN 0.050 8.537 8.370 0.196 0.000 0.459 68 H N 3.086 122.259 119.070 0.171 0.000 2.624 68 H HA 0.167 4.795 4.556 0.120 0.000 0.233 68 H C -0.674 174.747 175.328 0.155 0.000 1.376 68 H CA -1.502 54.640 56.048 0.157 0.000 1.137 68 H CB -2.023 27.850 29.762 0.185 0.000 1.867 68 H HN 0.267 8.522 8.280 -0.041 0.000 0.547 69 R N -2.715 117.760 120.500 -0.042 0.000 3.267 69 R HA -0.413 3.913 4.340 -0.023 0.000 0.254 69 R C -1.512 174.725 176.300 -0.105 0.000 0.993 69 R CA 1.192 57.269 56.100 -0.039 0.000 0.670 69 R CB -2.462 27.856 30.300 0.031 0.000 1.125 69 R HN -0.144 8.339 8.270 0.001 -0.212 0.434 70 D N -1.598 118.667 120.400 -0.225 0.000 2.552 70 D HA 0.166 4.802 4.640 -0.008 0.000 0.239 70 D C -0.957 175.282 176.300 -0.101 0.000 1.139 70 D CA -0.855 53.052 54.000 -0.155 0.000 0.914 70 D CB 2.413 43.006 40.800 -0.344 0.000 1.461 70 D HN -0.485 7.739 8.370 -0.242 0.000 0.462 71 N N 0.055 118.734 118.700 -0.035 0.000 2.383 71 N HA 0.032 4.744 4.740 -0.047 0.000 0.192 71 N C -1.022 174.431 175.510 -0.096 0.000 1.141 71 N CA 0.863 53.885 53.050 -0.047 0.000 0.851 71 N CB 0.150 38.630 38.487 -0.012 0.000 0.976 71 N HN 0.004 8.403 8.380 0.031 0.000 0.465 72 S N -0.501 115.106 115.700 -0.154 0.000 2.235 72 S HA 0.246 4.589 4.470 -0.212 0.000 0.152 72 S C -2.357 172.037 174.600 -0.344 0.000 1.649 72 S CA -1.460 56.582 58.200 -0.263 0.000 1.277 72 S CB 0.726 63.705 63.200 -0.368 0.000 1.299 72 S HN -0.581 7.550 8.310 -0.146 0.091 0.388 73 P HA -0.046 4.411 4.420 0.062 0.000 0.269 73 P C -0.949 176.252 177.300 -0.164 0.000 1.209 73 P CA -0.241 62.813 63.100 -0.076 0.000 0.776 73 P CB 0.408 32.113 31.700 0.009 0.000 0.876 74 F N 0.210 120.206 119.950 0.077 0.000 2.429 74 F HA -0.069 4.451 4.527 -0.012 0.000 0.348 74 F C 0.644 176.452 175.800 0.014 0.000 1.109 74 F CA 0.817 58.830 58.000 0.022 0.000 1.232 74 F CB 0.686 39.702 39.000 0.026 0.000 1.157 74 F HN -0.228 8.340 8.300 0.446 0.000 0.564 75 D N 4.274 124.768 120.400 0.156 0.000 2.590 75 D HA 0.107 4.797 4.640 0.084 0.000 0.280 75 D C 0.027 176.375 176.300 0.080 0.000 1.197 75 D CA -1.642 52.411 54.000 0.087 0.000 0.967 75 D CB -0.278 40.544 40.800 0.037 0.000 0.987 75 D HN 0.390 8.849 8.370 0.149 0.000 0.508 76 G N 3.112 111.962 108.800 0.084 0.000 2.750 76 G HA2 -0.349 3.624 3.960 0.021 0.000 0.228 76 G HA3 -0.349 3.626 3.960 0.026 0.000 0.228 76 G C -2.268 172.644 174.900 0.020 0.000 1.367 76 G CA -0.557 44.565 45.100 0.036 0.000 0.871 76 G HN -0.766 7.590 8.290 0.109 0.000 0.560 77 P HA -0.104 4.244 4.420 -0.119 0.000 0.228 77 P C -0.476 176.813 177.300 -0.018 0.000 1.151 77 P CA 0.329 63.392 63.100 -0.062 0.000 0.770 77 P CB 0.317 31.977 31.700 -0.067 0.000 0.786 78 G N -2.006 106.804 108.800 0.018 0.000 2.535 78 G HA2 0.036 4.016 3.960 0.034 0.000 0.303 78 G HA3 0.036 4.015 3.960 0.031 0.000 0.303 78 G C -0.764 174.170 174.900 0.058 0.000 1.237 78 G CA -1.148 43.973 45.100 0.034 0.000 0.986 78 G HN -0.646 7.585 8.290 0.020 0.071 0.494 79 G N -1.887 106.944 108.800 0.050 0.000 2.568 79 G HA2 -0.281 3.690 3.960 0.020 0.000 0.222 79 G HA3 -0.281 3.704 3.960 0.043 0.000 0.222 79 G C -1.248 173.692 174.900 0.066 0.000 1.321 79 G CA -0.391 44.735 45.100 0.043 0.000 0.893 79 G HN 0.038 8.354 8.290 0.044 0.000 0.569 80 N N 1.409 120.139 118.700 0.050 0.000 2.525 80 N HA -0.051 4.736 4.740 0.079 0.000 0.271 80 N C 0.429 176.080 175.510 0.234 0.000 1.194 80 N CA -0.173 52.928 53.050 0.084 0.000 0.964 80 N CB 0.329 38.799 38.487 -0.028 0.000 1.126 80 N HN 0.063 8.435 8.380 -0.015 0.000 0.452 81 L N -1.724 119.623 121.223 0.207 0.000 2.477 81 L HA 0.006 4.442 4.340 0.161 0.000 0.220 81 L C -0.237 176.828 176.870 0.326 0.000 1.106 81 L CA 0.575 55.545 54.840 0.217 0.000 0.851 81 L CB 0.144 42.294 42.059 0.151 0.000 0.994 81 L HN 0.218 8.547 8.230 0.164 0.000 0.462 82 A N -5.181 117.819 122.820 0.299 0.000 2.544 82 A HA 0.157 4.740 4.320 0.438 0.000 0.291 82 A C -2.116 175.594 177.584 0.212 0.000 1.055 82 A CA -0.201 51.972 52.037 0.227 0.000 0.651 82 A CB 1.582 20.491 19.000 -0.152 0.000 1.296 82 A HN -0.692 7.558 8.150 0.234 0.040 0.431 83 H N -3.533 115.457 119.070 -0.134 0.000 2.902 83 H HA 0.163 4.610 4.556 -0.181 0.000 0.297 83 H C -2.834 172.322 175.328 -0.287 0.000 1.406 83 H CA -0.471 55.452 56.048 -0.210 0.000 1.134 83 H CB 1.893 31.505 29.762 -0.250 0.000 1.833 83 H HN 0.252 8.584 8.280 0.087 0.000 0.527 84 A N -2.725 119.783 122.820 -0.521 0.000 2.601 84 A HA 0.196 4.191 4.320 -0.645 -0.062 0.291 84 A C -2.137 175.104 177.584 -0.571 0.000 1.075 84 A CA -0.347 51.380 52.037 -0.516 0.000 0.671 84 A CB 2.850 21.749 19.000 -0.168 0.000 1.277 84 A HN 0.026 7.949 8.150 -0.379 0.000 0.417 85 F N -0.515 119.326 119.950 -0.181 0.000 2.399 85 F HA 0.183 4.646 4.527 -0.105 0.000 0.328 85 F C 0.248 176.022 175.800 -0.045 0.000 1.084 85 F CA -0.338 57.599 58.000 -0.105 0.000 1.053 85 F CB 2.443 41.388 39.000 -0.093 0.000 1.209 85 F HN -0.091 8.287 8.300 0.131 0.000 0.502 86 Q N 0.653 120.524 119.800 0.117 0.000 2.428 86 Q HA -0.061 4.295 4.340 0.027 0.000 0.276 86 Q C -1.612 174.428 176.000 0.067 0.000 1.059 86 Q CA -0.977 54.856 55.803 0.051 0.000 0.923 86 Q CB -0.208 28.535 28.738 0.008 0.000 1.283 86 Q HN 0.188 8.533 8.270 0.125 0.000 0.447 87 P HA -0.228 4.286 4.420 0.157 0.000 0.258 87 P C -1.453 175.705 177.300 -0.236 0.000 1.214 87 P CA 0.423 63.474 63.100 -0.082 0.000 0.872 87 P CB -0.768 30.744 31.700 -0.314 0.000 0.890 88 G N 3.021 111.756 108.800 -0.107 0.000 2.660 88 G HA2 0.252 4.083 3.960 -0.215 0.000 0.290 88 G HA3 0.252 4.166 3.960 -0.076 0.000 0.290 88 G C -3.531 171.353 174.900 -0.027 0.000 1.432 88 G CA -1.595 43.435 45.100 -0.118 0.000 0.807 88 G HN -0.654 7.613 8.290 0.035 0.044 0.485 89 P HA -0.056 4.400 4.420 0.060 0.000 0.272 89 P C 0.372 177.674 177.300 0.004 0.000 1.254 89 P CA -0.142 62.967 63.100 0.015 0.000 0.795 89 P CB 0.671 32.370 31.700 -0.002 0.000 1.022 90 G N 0.637 109.442 108.800 0.009 0.000 2.561 90 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.289 90 G HA3 -0.318 3.617 3.960 -0.042 0.000 0.289 90 G C 0.042 174.915 174.900 -0.045 0.000 1.169 90 G CA 0.566 45.653 45.100 -0.022 0.000 0.980 90 G HN 0.233 8.539 8.290 0.027 0.000 0.550 91 I N 6.301 126.791 120.570 -0.132 0.000 3.291 91 I HA -0.043 4.151 4.170 -0.159 -0.119 0.279 91 I C 0.240 176.232 176.117 -0.209 0.000 1.294 91 I CA -0.072 61.073 61.300 -0.257 0.000 1.428 91 I CB 0.387 38.053 38.000 -0.557 0.000 1.070 91 I HN 0.120 8.243 8.210 -0.145 0.000 0.478 92 G N -1.013 107.744 108.800 -0.072 0.000 2.380 92 G HA2 -0.244 3.832 3.960 0.130 0.000 0.242 92 G HA3 -0.244 3.822 3.960 0.050 -0.076 0.242 92 G C -0.512 174.494 174.900 0.177 0.000 1.298 92 G CA 1.059 46.199 45.100 0.067 0.000 0.878 92 G HN -0.616 7.572 8.290 -0.071 0.060 0.542 93 G N 5.869 114.825 108.800 0.260 0.000 2.241 93 G HA2 -0.395 3.800 3.960 0.392 0.000 0.244 93 G HA3 -0.395 3.830 3.960 0.441 0.000 0.244 93 G C 0.084 175.141 174.900 0.263 0.000 0.998 93 G CA -0.173 45.136 45.100 0.348 0.000 0.621 93 G HN -0.392 8.057 8.290 0.265 0.000 0.519 94 D N 3.436 123.974 120.400 0.230 0.000 2.400 94 D HA 0.006 4.919 4.640 0.209 -0.148 0.238 94 D C -1.647 174.791 176.300 0.230 0.000 1.157 94 D CA 2.488 56.626 54.000 0.229 0.000 0.889 94 D CB 0.872 41.785 40.800 0.188 0.000 1.199 94 D HN -0.448 7.938 8.370 0.194 0.100 0.436 95 A N -0.399 122.559 122.820 0.230 0.000 2.375 95 A HA 0.532 4.803 4.320 -0.082 0.000 0.295 95 A C -2.367 175.366 177.584 0.248 0.000 1.066 95 A CA -1.119 50.984 52.037 0.110 0.000 0.722 95 A CB 2.995 22.099 19.000 0.173 0.000 1.206 95 A HN 0.392 8.708 8.150 0.277 0.000 0.435 96 H N 2.869 121.815 119.070 -0.208 0.000 2.472 96 H HA 0.906 5.677 4.556 0.037 -0.192 0.338 96 H C -0.831 174.381 175.328 -0.193 0.000 1.133 96 H CA -3.044 52.957 56.048 -0.079 0.000 1.216 96 H CB 3.254 33.015 29.762 -0.001 0.000 1.497 96 H HN -0.011 8.058 8.280 -0.352 0.000 0.500 97 F N 0.825 120.716 119.950 -0.099 0.000 2.482 97 F HA 0.161 4.725 4.527 0.061 0.000 0.331 97 F C -1.402 174.455 175.800 0.094 0.000 1.115 97 F CA -1.164 56.793 58.000 -0.072 0.000 0.955 97 F CB 2.606 41.306 39.000 -0.499 0.000 1.136 97 F HN -0.081 8.305 8.300 0.144 0.000 0.452 98 D N 3.118 123.661 120.400 0.239 0.000 2.382 98 D HA -0.093 4.106 4.640 -0.735 0.000 0.259 98 D C -0.314 176.137 176.300 0.251 0.000 1.224 98 D CA 0.906 54.795 54.000 -0.186 0.000 0.894 98 D CB 1.068 41.665 40.800 -0.338 0.000 1.127 98 D HN -0.024 8.539 8.370 0.322 0.000 0.487 99 E N 6.762 127.015 120.200 0.089 0.000 2.481 99 E HA 0.036 4.660 4.350 0.458 0.000 0.198 99 E C 0.103 176.667 176.600 -0.061 0.000 1.027 99 E CA -0.386 56.126 56.400 0.188 0.000 0.900 99 E CB 0.597 30.397 29.700 0.166 0.000 0.993 99 E HN -0.130 8.153 8.360 -0.128 0.000 0.482 100 D N -0.924 119.366 120.400 -0.183 0.000 2.312 100 D HA -0.070 4.489 4.640 -0.135 0.000 0.211 100 D C 0.473 176.609 176.300 -0.275 0.000 0.964 100 D CA 2.020 55.903 54.000 -0.195 0.000 0.877 100 D CB 0.413 41.099 40.800 -0.190 0.000 0.924 100 D HN 0.312 8.869 8.370 -0.255 -0.340 0.515 101 E N -1.501 118.433 120.200 -0.443 0.000 2.227 101 E HA 0.115 4.167 4.350 -0.497 0.000 0.268 101 E C -1.401 174.752 176.600 -0.745 0.000 0.990 101 E CA -1.041 54.951 56.400 -0.679 0.000 0.856 101 E CB 1.634 30.667 29.700 -1.111 0.000 1.159 101 E HN -0.820 7.389 8.360 -0.429 -0.106 0.401 102 R N 1.730 121.868 120.500 -0.603 0.000 2.265 102 R HA -0.044 4.127 4.340 -0.282 0.000 0.314 102 R C -0.541 175.496 176.300 -0.438 0.000 1.053 102 R CA -0.331 55.544 56.100 -0.374 0.000 0.931 102 R CB 0.676 30.888 30.300 -0.147 0.000 1.024 102 R HN 0.122 8.076 8.270 -0.527 0.000 0.457 103 W N 3.783 125.073 121.300 -0.017 0.000 2.438 103 W HA 0.118 4.831 4.660 0.088 0.000 0.324 103 W C -0.529 176.032 176.519 0.070 0.000 1.119 103 W CA -1.053 56.320 57.345 0.048 0.000 1.221 103 W CB 1.331 30.814 29.460 0.038 0.000 1.253 103 W HN 0.194 8.385 8.180 0.019 0.000 0.555 104 T N -3.369 111.418 114.554 0.387 0.000 2.910 104 T HA 0.312 4.775 4.350 0.188 0.000 0.287 104 T C -1.035 173.794 174.700 0.215 0.000 1.050 104 T CA -2.477 59.768 62.100 0.240 0.000 1.011 104 T CB 2.973 71.964 68.868 0.205 0.000 1.195 104 T HN -0.294 8.252 8.240 0.509 0.000 0.540 105 N N -0.501 118.282 118.700 0.138 0.000 2.328 105 N HA 0.179 4.984 4.740 0.109 0.000 0.247 105 N C -1.421 174.109 175.510 0.034 0.000 1.165 105 N CA -0.248 52.857 53.050 0.092 0.000 0.873 105 N CB 0.183 38.711 38.487 0.068 0.000 1.125 105 N HN 0.358 8.811 8.380 0.122 0.000 0.513 106 N N -2.556 116.167 118.700 0.038 0.000 3.277 106 N HA 0.228 4.790 4.740 -0.297 0.000 0.278 106 N C -0.668 174.822 175.510 -0.034 0.000 1.544 106 N CA -1.145 51.862 53.050 -0.072 0.000 0.869 106 N CB 1.350 39.909 38.487 0.121 0.000 1.584 106 N HN -0.654 7.715 8.380 0.102 0.071 0.564 107 F N -3.133 116.889 119.950 0.121 0.000 2.678 107 F HA -0.092 4.530 4.527 0.157 0.000 0.299 107 F C -0.441 175.428 175.800 0.115 0.000 1.337 107 F CA 0.560 58.639 58.000 0.132 0.000 1.454 107 F CB -2.182 36.890 39.000 0.119 0.000 1.097 107 F HN 0.281 8.533 8.300 -0.081 0.000 0.529 108 R N 0.101 120.749 120.500 0.246 0.000 2.983 108 R HA -0.126 4.303 4.340 0.148 0.000 0.241 108 R C 0.266 176.629 176.300 0.105 0.000 1.202 108 R CA 0.003 56.201 56.100 0.164 0.000 1.080 108 R CB 0.315 30.701 30.300 0.144 0.000 1.019 108 R HN -0.077 8.165 8.270 0.206 0.152 0.527 109 E N -1.158 119.052 120.200 0.017 0.000 2.048 109 E HA -0.292 3.930 4.350 -0.213 0.000 0.202 109 E C 0.037 176.427 176.600 -0.350 0.000 1.021 109 E CA 2.482 58.755 56.400 -0.212 0.000 0.825 109 E CB -0.094 29.466 29.700 -0.234 0.000 0.756 109 E HN 0.182 8.568 8.360 0.043 0.000 0.454 110 Y N -4.815 115.546 120.300 0.102 0.000 2.621 110 Y HA 0.301 5.030 4.550 0.298 0.000 0.334 110 Y C -0.604 175.492 175.900 0.326 0.000 1.074 110 Y CA -1.664 56.542 58.100 0.176 0.000 1.149 110 Y CB 3.047 41.444 38.460 -0.105 0.000 1.302 110 Y HN -0.728 7.678 8.280 0.211 0.000 0.501 111 N N -0.890 118.196 118.700 0.644 0.000 2.500 111 N HA 0.152 5.127 4.740 0.391 0.000 0.291 111 N C -0.644 175.165 175.510 0.499 0.000 1.092 111 N CA -0.543 52.786 53.050 0.465 0.000 0.890 111 N CB 1.949 40.614 38.487 0.296 0.000 1.466 111 N HN -0.021 8.841 8.380 0.802 0.000 0.507 112 L N 6.437 127.901 121.223 0.402 0.000 2.005 112 L HA -0.268 3.977 4.340 -0.158 0.000 0.207 112 L C 0.297 177.220 176.870 0.088 0.000 1.072 112 L CA 3.121 58.012 54.840 0.084 0.000 0.744 112 L CB 0.106 42.145 42.059 -0.033 0.000 0.895 112 L HN -0.243 8.228 8.230 0.403 0.000 0.433 113 H N -0.602 118.480 119.070 0.019 0.000 2.353 113 H HA -0.490 4.024 4.556 -0.070 0.000 0.298 113 H C 1.895 177.236 175.328 0.021 0.000 1.103 113 H CA 3.841 59.874 56.048 -0.024 0.000 1.293 113 H CB 0.032 29.767 29.762 -0.044 0.000 1.372 113 H HN 0.231 8.648 8.280 0.228 0.000 0.501 114 R N -1.887 118.580 120.500 -0.054 0.000 2.073 114 R HA -0.307 3.876 4.340 -0.262 0.000 0.234 114 R C 2.255 178.588 176.300 0.055 0.000 1.134 114 R CA 3.399 59.455 56.100 -0.074 0.000 0.952 114 R CB -0.339 30.011 30.300 0.084 0.000 0.850 114 R HN -0.174 8.158 8.270 0.111 0.004 0.433 115 V N -0.547 119.475 119.914 0.180 0.000 2.427 115 V HA -0.369 3.896 4.120 0.243 0.000 0.248 115 V C 1.829 178.044 176.094 0.201 0.000 1.051 115 V CA 3.395 65.830 62.300 0.225 0.000 1.048 115 V CB -0.749 31.232 31.823 0.263 0.000 0.666 115 V HN -0.612 7.711 8.190 0.222 0.000 0.456 116 A N 0.393 123.318 122.820 0.174 0.000 1.908 116 A HA -0.399 4.157 4.320 0.393 0.000 0.218 116 A C 1.499 179.092 177.584 0.014 0.000 1.181 116 A CA 3.346 55.470 52.037 0.144 0.000 0.627 116 A CB -1.020 17.967 19.000 -0.022 0.000 0.818 116 A HN 0.582 8.715 8.150 0.108 0.082 0.445 117 A N -2.064 120.715 122.820 -0.069 0.000 1.933 117 A HA -0.395 3.970 4.320 0.076 0.000 0.218 117 A C 1.369 179.026 177.584 0.121 0.000 1.175 117 A CA 3.098 55.136 52.037 0.001 0.000 0.628 117 A CB -0.744 18.151 19.000 -0.176 0.000 0.814 117 A HN 0.116 8.086 8.150 -0.154 0.088 0.444 118 H N 0.221 119.292 119.070 0.002 0.000 2.333 118 H HA -0.215 4.312 4.556 -0.049 0.000 0.302 118 H C 2.437 177.685 175.328 -0.132 0.000 1.075 118 H CA 3.253 59.275 56.048 -0.043 0.000 1.348 118 H CB 0.557 30.336 29.762 0.027 0.000 1.393 118 H HN -0.466 7.828 8.280 0.178 0.093 0.509 119 E N -1.032 119.277 120.200 0.181 0.000 2.085 119 E HA -0.377 4.112 4.350 0.232 0.000 0.194 119 E C 2.445 179.058 176.600 0.021 0.000 0.994 119 E CA 3.413 59.877 56.400 0.106 0.000 0.801 119 E CB -0.064 29.628 29.700 -0.014 0.000 0.743 119 E HN 0.031 8.497 8.360 0.176 0.000 0.453 120 L N -1.670 119.509 121.223 -0.073 0.000 2.083 120 L HA -0.204 4.043 4.340 -0.155 0.000 0.209 120 L C 2.685 179.348 176.870 -0.345 0.000 1.083 120 L CA 2.379 57.079 54.840 -0.234 0.000 0.752 120 L CB -0.345 41.463 42.059 -0.418 0.000 0.899 120 L HN -0.078 8.122 8.230 -0.037 0.007 0.433 121 G N -2.217 106.347 108.800 -0.392 0.000 2.440 121 G HA2 -0.405 3.091 3.960 -0.773 0.000 0.218 121 G HA3 -0.405 3.255 3.960 -0.499 0.000 0.218 121 G C 1.308 176.011 174.900 -0.329 0.000 1.154 121 G CA 2.266 47.054 45.100 -0.521 0.000 0.767 121 G HN -0.345 7.693 8.290 -0.253 0.100 0.552 122 H N 2.618 121.614 119.070 -0.124 0.000 2.387 122 H HA 0.024 4.507 4.556 -0.123 0.000 0.299 122 H C 3.505 178.817 175.328 -0.026 0.000 1.090 122 H CA 1.888 57.888 56.048 -0.080 0.000 1.332 122 H CB -0.077 29.668 29.762 -0.028 0.000 1.386 122 H HN -0.404 7.624 8.280 -0.262 0.094 0.516 123 S N 0.036 115.812 115.700 0.127 0.000 2.453 123 S HA -0.172 4.455 4.470 0.262 0.000 0.231 123 S C 1.296 176.057 174.600 0.268 0.000 1.005 123 S CA 3.073 61.404 58.200 0.217 0.000 0.949 123 S CB 0.005 63.325 63.200 0.200 0.000 0.774 123 S HN -0.399 7.867 8.310 0.071 0.087 0.510 124 L N -2.060 119.206 121.223 0.071 0.000 2.591 124 L HA -0.074 4.430 4.340 0.272 0.000 0.228 124 L C 0.143 177.071 176.870 0.097 0.000 1.133 124 L CA 0.088 54.982 54.840 0.089 0.000 0.880 124 L CB 0.126 42.073 42.059 -0.186 0.000 1.033 124 L HN -0.570 7.461 8.230 -0.061 0.162 0.450 125 G N -2.830 106.006 108.800 0.061 0.000 2.141 125 G HA2 -0.344 3.630 3.960 0.024 0.000 0.242 125 G HA3 -0.344 3.631 3.960 0.025 0.000 0.242 125 G C -0.497 174.396 174.900 -0.011 0.000 0.982 125 G CA -0.136 44.979 45.100 0.026 0.000 0.662 125 G HN -0.490 7.641 8.290 0.069 0.201 0.527 126 L N 0.565 121.756 121.223 -0.054 0.000 2.331 126 L HA 0.105 4.413 4.340 -0.054 0.000 0.278 126 L C -0.344 176.472 176.870 -0.090 0.000 1.106 126 L CA 0.012 54.799 54.840 -0.090 0.000 0.824 126 L CB 0.186 42.144 42.059 -0.167 0.000 1.142 126 L HN -0.218 7.926 8.230 -0.078 0.039 0.443 127 S N 3.849 119.507 115.700 -0.069 0.000 2.681 127 S HA -0.025 4.393 4.470 -0.088 0.000 0.270 127 S C -0.213 174.320 174.600 -0.110 0.000 1.209 127 S CA -0.494 57.660 58.200 -0.076 0.000 0.988 127 S CB 1.202 64.393 63.200 -0.016 0.000 1.006 127 S HN 0.230 8.511 8.310 -0.048 0.000 0.558 128 H N -0.450 118.674 119.070 0.090 0.000 2.757 128 H HA -0.030 4.540 4.556 0.023 0.000 0.370 128 H C -0.314 175.009 175.328 -0.008 0.000 1.172 128 H CA 1.305 57.383 56.048 0.051 0.000 1.426 128 H CB 0.620 30.434 29.762 0.086 0.000 1.438 128 H HN 0.170 8.426 8.280 -0.039 0.000 0.612 129 S N -0.436 115.326 115.700 0.103 0.000 2.634 129 S HA 0.395 4.879 4.470 0.023 0.000 0.296 129 S C -0.395 174.179 174.600 -0.044 0.000 1.104 129 S CA -2.190 56.022 58.200 0.020 0.000 0.920 129 S CB 1.194 64.400 63.200 0.008 0.000 1.111 129 S HN -0.069 8.317 8.310 0.126 0.000 0.493 130 T N -1.074 113.450 114.554 -0.050 0.000 3.145 130 T HA 0.154 4.401 4.350 -0.172 0.000 0.255 130 T C -0.352 174.310 174.700 -0.062 0.000 1.039 130 T CA -0.858 61.186 62.100 -0.092 0.000 0.928 130 T CB 0.192 69.027 68.868 -0.056 0.000 1.029 130 T HN 0.312 8.538 8.240 -0.023 0.000 0.554 131 D N 2.489 122.872 120.400 -0.028 0.000 2.308 131 D HA 0.064 4.713 4.640 0.014 0.000 0.251 131 D C 1.057 177.393 176.300 0.060 0.000 1.127 131 D CA -0.543 53.465 54.000 0.013 0.000 0.876 131 D CB 1.465 42.276 40.800 0.018 0.000 1.176 131 D HN -0.773 7.506 8.370 -0.026 0.075 0.446 132 I N 5.443 126.069 120.570 0.094 0.000 2.286 132 I HA -0.359 4.031 4.170 0.366 0.000 0.248 132 I C 0.695 176.889 176.117 0.128 0.000 1.115 132 I CA 1.712 63.122 61.300 0.183 0.000 1.392 132 I CB 0.362 38.433 38.000 0.118 0.000 1.065 132 I HN 0.578 8.827 8.210 0.065 0.000 0.418 133 G N -3.784 105.052 108.800 0.061 0.000 2.848 133 G HA2 -0.102 3.861 3.960 0.004 0.000 0.208 133 G HA3 -0.102 3.863 3.960 0.008 0.000 0.208 133 G C -1.275 173.644 174.900 0.032 0.000 1.152 133 G CA -0.395 44.720 45.100 0.024 0.000 0.789 133 G HN -0.151 8.492 8.290 0.049 -0.323 0.531 134 A N -0.606 122.253 122.820 0.066 0.000 2.366 134 A HA -0.036 4.299 4.320 0.025 0.000 0.272 134 A C -0.341 177.293 177.584 0.084 0.000 1.135 134 A CA -0.375 51.694 52.037 0.053 0.000 0.804 134 A CB 0.684 19.709 19.000 0.042 0.000 1.064 134 A HN -0.609 7.384 8.150 0.088 0.211 0.499 135 L N 2.595 123.840 121.223 0.036 0.000 2.275 135 L HA -0.169 4.214 4.340 0.073 0.000 0.215 135 L C 1.743 178.655 176.870 0.070 0.000 1.119 135 L CA 1.782 56.651 54.840 0.049 0.000 0.790 135 L CB 0.071 42.126 42.059 -0.006 0.000 0.919 135 L HN 0.190 8.558 8.230 0.008 -0.133 0.443 136 M N -2.565 117.005 119.600 -0.051 0.000 3.520 136 M HA -0.051 3.943 4.480 -0.810 0.000 0.188 136 M C -1.189 175.259 176.300 0.247 0.000 1.400 136 M CA -1.706 53.485 55.300 -0.181 0.000 1.553 136 M CB -3.255 29.213 32.600 -0.220 0.000 1.333 136 M HN -0.265 7.973 8.290 -0.035 0.031 0.452 137 Y N 4.240 124.671 120.300 0.218 0.000 2.511 137 Y HA -0.104 4.512 4.550 0.111 0.000 0.332 137 Y C -0.733 175.279 175.900 0.187 0.000 1.177 137 Y CA 0.213 58.410 58.100 0.162 0.000 1.422 137 Y CB 0.953 39.464 38.460 0.085 0.000 1.271 137 Y HN 0.038 8.451 8.280 0.424 0.121 0.550 138 P HA -0.127 4.018 4.420 -0.458 0.000 0.215 138 P C -0.746 176.596 177.300 0.069 0.000 1.157 138 P CA 1.326 64.319 63.100 -0.179 0.000 0.874 138 P CB 0.470 32.018 31.700 -0.252 0.000 0.790 139 S N -2.844 113.054 115.700 0.330 0.000 2.767 139 S HA 0.106 4.698 4.470 0.203 0.000 0.300 139 S C -1.281 173.522 174.600 0.339 0.000 1.123 139 S CA -1.940 56.443 58.200 0.306 0.000 0.992 139 S CB 1.980 65.348 63.200 0.280 0.000 1.138 139 S HN -0.849 7.777 8.310 0.527 0.000 0.550 140 Y N 2.257 122.650 120.300 0.156 0.000 2.404 140 Y HA -0.019 4.619 4.550 0.146 0.000 0.344 140 Y C -0.952 174.973 175.900 0.040 0.000 0.995 140 Y CA 0.527 58.703 58.100 0.126 0.000 1.201 140 Y CB -0.108 38.449 38.460 0.161 0.000 1.151 140 Y HN 0.066 8.559 8.280 0.355 0.000 0.517 141 T N 4.951 119.146 114.554 -0.599 0.000 2.900 141 T HA 0.184 4.391 4.350 -0.239 0.000 0.295 141 T C -1.325 173.073 174.700 -0.504 0.000 1.044 141 T CA -1.633 60.173 62.100 -0.489 0.000 0.995 141 T CB 2.357 70.807 68.868 -0.696 0.000 1.072 141 T HN -0.094 7.770 8.240 -0.627 0.000 0.473 142 F N 3.814 123.529 119.950 -0.391 0.000 2.424 142 F HA 0.299 4.647 4.527 -0.298 0.000 0.356 142 F C -1.170 174.524 175.800 -0.177 0.000 1.110 142 F CA -0.904 56.946 58.000 -0.249 0.000 1.161 142 F CB 0.699 39.635 39.000 -0.106 0.000 1.115 142 F HN 0.133 8.526 8.300 0.155 0.000 0.507 143 S N 6.524 121.807 115.700 -0.696 0.000 4.213 143 S HA 0.365 4.347 4.470 -0.814 0.000 0.205 143 S C -0.495 173.716 174.600 -0.647 0.000 1.008 143 S CA -0.411 57.374 58.200 -0.691 0.000 1.742 143 S CB 1.646 64.643 63.200 -0.338 0.000 0.754 143 S HN 0.426 8.502 8.310 -0.389 0.000 0.715 144 G N 1.220 109.846 108.800 -0.291 0.000 2.665 144 G HA2 0.070 3.970 3.960 -0.099 0.000 0.204 144 G HA3 0.070 3.968 3.960 -0.103 0.000 0.204 144 G C -1.400 173.523 174.900 0.038 0.000 1.883 144 G CA 0.122 45.155 45.100 -0.113 0.000 0.734 144 G HN -0.095 8.058 8.290 -0.228 0.000 0.811 145 D N 1.143 121.565 120.400 0.036 0.000 2.283 145 D HA 0.111 4.843 4.640 0.154 0.000 0.248 145 D C -0.140 176.162 176.300 0.003 0.000 1.072 145 D CA -0.287 53.756 54.000 0.072 0.000 0.929 145 D CB 1.355 42.191 40.800 0.060 0.000 1.182 145 D HN -0.105 8.264 8.370 -0.002 0.000 0.433 146 V N 2.443 122.356 119.914 -0.001 0.000 2.356 146 V HA -0.037 4.043 4.120 -0.067 0.000 0.258 146 V C -0.558 175.498 176.094 -0.063 0.000 1.065 146 V CA -0.293 61.980 62.300 -0.045 0.000 0.935 146 V CB -0.962 30.846 31.823 -0.025 0.000 1.061 146 V HN 0.121 8.324 8.190 0.021 0.000 0.484 147 Q N 4.521 124.264 119.800 -0.095 0.000 2.416 147 Q HA 0.323 4.578 4.340 -0.141 0.000 0.281 147 Q C -1.543 174.355 176.000 -0.169 0.000 1.067 147 Q CA -1.539 54.190 55.803 -0.123 0.000 0.809 147 Q CB 3.399 32.089 28.738 -0.080 0.000 1.418 147 Q HN -0.065 8.150 8.270 -0.092 0.000 0.411 148 L N 0.447 121.531 121.223 -0.232 0.000 2.397 148 L HA -0.113 4.063 4.340 -0.274 0.000 0.271 148 L C -0.081 176.710 176.870 -0.131 0.000 1.148 148 L CA -0.307 54.377 54.840 -0.260 0.000 0.825 148 L CB 0.143 41.968 42.059 -0.389 0.000 1.117 148 L HN 0.160 8.247 8.230 -0.239 0.000 0.456 149 A N 2.263 125.034 122.820 -0.082 0.000 2.264 149 A HA 0.213 4.509 4.320 -0.040 0.000 0.304 149 A C 0.362 177.937 177.584 -0.016 0.000 1.100 149 A CA -1.131 50.884 52.037 -0.036 0.000 0.839 149 A CB 2.573 21.566 19.000 -0.012 0.000 1.121 149 A HN 0.203 8.306 8.150 -0.079 0.000 0.496 150 Q N 1.356 121.152 119.800 -0.006 0.000 2.124 150 Q HA -0.430 3.913 4.340 0.006 0.000 0.202 150 Q C 1.122 177.135 176.000 0.023 0.000 0.977 150 Q CA 4.308 60.115 55.803 0.007 0.000 0.850 150 Q CB -0.059 28.683 28.738 0.006 0.000 0.901 150 Q HN 0.559 8.824 8.270 -0.009 0.000 0.429 151 D N -2.050 118.363 120.400 0.022 0.000 2.123 151 D HA -0.304 4.354 4.640 0.029 0.000 0.196 151 D C 1.988 178.319 176.300 0.051 0.000 0.992 151 D CA 3.639 57.657 54.000 0.031 0.000 0.833 151 D CB -0.829 39.985 40.800 0.023 0.000 0.954 151 D HN 0.348 8.721 8.370 0.015 0.006 0.455 152 D N -0.749 119.689 120.400 0.064 0.000 2.123 152 D HA -0.137 4.580 4.640 0.129 0.000 0.200 152 D C 2.328 178.727 176.300 0.166 0.000 0.976 152 D CA 3.367 57.446 54.000 0.133 0.000 0.831 152 D CB -0.162 40.737 40.800 0.166 0.000 0.974 152 D HN -0.880 7.417 8.370 0.042 0.099 0.469 153 I N 0.849 121.480 120.570 0.101 0.000 2.163 153 I HA -0.598 3.665 4.170 0.154 0.000 0.240 153 I C 1.673 177.853 176.117 0.104 0.000 1.081 153 I CA 4.419 65.781 61.300 0.104 0.000 1.353 153 I CB 0.016 38.042 38.000 0.043 0.000 1.054 153 I HN 0.156 8.329 8.210 0.056 0.070 0.407 154 D N -0.149 120.295 120.400 0.074 0.000 2.144 154 D HA -0.241 4.437 4.640 0.063 0.000 0.199 154 D C 2.788 179.133 176.300 0.074 0.000 0.984 154 D CA 4.555 58.594 54.000 0.064 0.000 0.834 154 D CB -0.483 40.343 40.800 0.043 0.000 0.955 154 D HN 0.450 8.744 8.370 0.059 0.111 0.465 155 G N -0.100 108.748 108.800 0.080 0.000 2.453 155 G HA2 -0.281 3.710 3.960 0.052 0.000 0.215 155 G HA3 -0.281 3.720 3.960 0.068 0.000 0.215 155 G C 0.944 175.906 174.900 0.104 0.000 1.201 155 G CA 1.883 47.027 45.100 0.073 0.000 0.784 155 G HN -0.311 8.020 8.290 0.080 0.007 0.545 156 I N 2.448 123.111 120.570 0.155 0.000 2.286 156 I HA -0.451 3.838 4.170 0.199 0.000 0.248 156 I C 1.395 177.655 176.117 0.239 0.000 1.115 156 I CA 1.924 63.351 61.300 0.213 0.000 1.392 156 I CB 0.139 38.304 38.000 0.274 0.000 1.065 156 I HN -0.067 8.247 8.210 0.173 0.000 0.418 157 Q N -0.797 119.113 119.800 0.185 0.000 2.079 157 Q HA -0.359 4.237 4.340 0.196 -0.138 0.200 157 Q C 2.543 178.620 176.000 0.129 0.000 0.974 157 Q CA 2.855 58.756 55.803 0.162 0.000 0.840 157 Q CB 0.036 28.843 28.738 0.116 0.000 0.898 157 Q HN 0.024 8.388 8.270 0.166 0.006 0.430 158 A N -0.884 121.991 122.820 0.091 0.000 1.908 158 A HA -0.212 4.134 4.320 0.043 0.000 0.218 158 A C 1.751 179.347 177.584 0.020 0.000 1.181 158 A CA 2.591 54.656 52.037 0.048 0.000 0.627 158 A CB -0.723 18.296 19.000 0.031 0.000 0.818 158 A HN -0.132 7.889 8.150 0.093 0.185 0.445 159 I N -2.371 118.210 120.570 0.017 0.000 2.142 159 I HA -0.396 3.689 4.170 -0.143 0.000 0.240 159 I C 1.334 177.301 176.117 -0.249 0.000 1.078 159 I CA 3.247 64.472 61.300 -0.126 0.000 1.343 159 I CB 0.264 38.188 38.000 -0.126 0.000 1.046 159 I HN -0.507 7.743 8.210 0.066 0.000 0.405 160 Y N -3.672 116.648 120.300 0.034 0.000 2.259 160 Y HA -0.038 4.525 4.550 0.021 0.000 0.285 160 Y C 0.207 176.123 175.900 0.027 0.000 1.130 160 Y CA 1.260 59.377 58.100 0.029 0.000 1.144 160 Y CB 1.899 40.382 38.460 0.038 0.000 1.093 160 Y HN -0.524 7.924 8.280 0.280 0.000 0.507 161 G N -4.590 104.346 108.800 0.225 0.000 2.327 161 G HA2 -0.066 3.983 3.960 0.096 0.000 0.291 161 G HA3 -0.066 3.961 3.960 0.112 0.000 0.291 161 G C -2.764 172.206 174.900 0.116 0.000 1.290 161 G CA -0.445 44.732 45.100 0.128 0.000 0.857 161 G HN -0.705 7.757 8.290 0.287 0.000 0.520 162 R N -0.443 120.106 120.500 0.082 0.000 2.457 162 R HA 0.162 4.550 4.340 0.079 0.000 0.284 162 R C 0.012 176.350 176.300 0.064 0.000 1.024 162 R CA -0.413 55.730 56.100 0.071 0.000 1.025 162 R CB 1.276 31.608 30.300 0.053 0.000 1.063 162 R HN 0.292 8.604 8.270 0.070 0.000 0.493 163 S N 0.000 115.736 115.700 0.060 0.000 2.498 163 S HA 0.000 4.501 4.470 0.052 0.000 0.327 163 S CA 0.000 58.231 58.200 0.052 0.000 1.107 163 S CB 0.000 63.232 63.200 0.053 0.000 0.593 163 S HN 0.000 8.348 8.310 0.063 0.000 0.517