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 2oha_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELWR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 0 M C 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 1 V N 2.659 122.571 119.914 -0.005 0.000 2.777 1 V HA 0.539 4.657 4.120 -0.003 0.000 0.306 1 V C -0.801 175.280 176.094 -0.021 0.000 1.112 1 V CA -0.611 61.700 62.300 0.018 0.000 0.917 1 V CB 2.092 33.930 31.823 0.026 0.000 1.018 1 V HN 0.830 9.020 8.190 -0.000 0.000 0.426 2 L N 3.455 124.650 121.223 -0.047 0.000 2.418 2 L HA 0.563 4.901 4.340 -0.003 0.000 0.265 2 L C 0.940 177.752 176.870 -0.096 0.000 1.143 2 L CA 0.686 55.366 54.840 -0.267 0.000 0.809 2 L CB 1.641 43.125 42.059 -0.958 0.000 1.124 2 L HN 0.914 9.144 8.230 -0.000 0.000 0.456 3 S N 0.280 115.910 115.700 -0.117 0.000 2.645 3 S HA 0.190 4.658 4.470 -0.003 0.000 0.266 3 S C 0.911 175.565 174.600 0.090 0.000 1.258 3 S CA -0.304 57.901 58.200 0.008 0.000 0.990 3 S CB 1.027 64.218 63.200 -0.015 0.000 0.967 3 S HN 0.624 8.934 8.310 -0.000 0.000 0.556 4 E N 1.501 121.802 120.200 0.167 0.000 2.110 4 E HA -0.010 4.339 4.350 -0.003 0.000 0.193 4 E C 1.998 178.693 176.600 0.157 0.000 0.988 4 E CA 1.845 58.385 56.400 0.233 0.000 0.804 4 E CB -1.168 28.622 29.700 0.149 0.000 0.745 4 E HN 0.846 9.206 8.360 -0.000 0.000 0.458 5 G N 0.312 109.155 108.800 0.071 0.000 2.440 5 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.218 5 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.218 5 G C 1.442 176.351 174.900 0.014 0.000 1.154 5 G CA 0.915 46.037 45.100 0.037 0.000 0.767 5 G HN 0.382 8.672 8.290 -0.000 0.000 0.552 6 E N -0.437 119.730 120.200 -0.054 0.000 2.072 6 E HA -0.120 4.229 4.350 -0.003 0.000 0.191 6 E C 2.215 178.734 176.600 -0.136 0.000 0.985 6 E CA 0.715 57.025 56.400 -0.151 0.000 0.801 6 E CB -0.213 29.314 29.700 -0.289 0.000 0.750 6 E HN 0.711 9.071 8.360 -0.000 0.000 0.452 7 W N 1.602 122.919 121.300 0.028 0.000 2.363 7 W HA -0.184 4.474 4.660 -0.002 0.000 0.296 7 W C 2.426 178.974 176.519 0.048 0.000 1.212 7 W CA 0.761 58.125 57.345 0.032 0.000 1.260 7 W CB -0.033 29.442 29.460 0.025 0.000 1.131 7 W HN 0.124 8.304 8.180 -0.000 0.000 0.530 8 Q N 0.138 120.086 119.800 0.246 0.000 2.084 8 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 8 Q C 2.164 178.270 176.000 0.177 0.000 0.978 8 Q CA 1.545 57.455 55.803 0.178 0.000 0.844 8 Q CB -0.597 28.203 28.738 0.104 0.000 0.898 8 Q HN 0.401 8.671 8.270 -0.000 0.000 0.426 9 L N -0.297 121.007 121.223 0.134 0.000 2.093 9 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 9 L C 2.301 179.301 176.870 0.217 0.000 1.085 9 L CA 0.643 55.574 54.840 0.153 0.000 0.755 9 L CB -0.415 41.687 42.059 0.071 0.000 0.904 9 L HN 0.101 8.331 8.230 -0.000 0.000 0.435 10 V N 0.147 120.177 119.914 0.193 0.000 2.307 10 V HA -0.265 3.853 4.120 -0.003 0.000 0.245 10 V C 2.308 178.570 176.094 0.280 0.000 1.045 10 V CA 1.628 64.068 62.300 0.234 0.000 1.024 10 V CB -0.328 31.620 31.823 0.209 0.000 0.651 10 V HN 0.349 8.539 8.190 -0.000 0.000 0.449 11 L N -0.698 120.693 121.223 0.280 0.000 2.291 11 L HA -0.124 4.214 4.340 -0.003 0.000 0.214 11 L C 2.519 179.540 176.870 0.251 0.000 1.120 11 L CA 1.267 56.262 54.840 0.259 0.000 0.799 11 L CB -0.712 41.471 42.059 0.206 0.000 0.925 11 L HN 0.455 8.685 8.230 -0.000 0.000 0.446 12 H N -0.322 118.832 119.070 0.141 0.000 2.326 12 H HA -0.151 4.403 4.556 -0.003 0.000 0.301 12 H C 2.112 177.476 175.328 0.060 0.000 1.081 12 H CA 1.937 58.039 56.048 0.090 0.000 1.334 12 H CB -0.081 29.730 29.762 0.082 0.000 1.385 12 H HN 0.033 8.313 8.280 -0.000 0.000 0.504 13 V N 0.353 120.270 119.914 0.006 0.000 2.548 13 V HA -0.142 3.976 4.120 -0.003 0.000 0.249 13 V C 2.125 178.100 176.094 -0.197 0.000 1.055 13 V CA 1.586 63.794 62.300 -0.152 0.000 1.065 13 V CB -0.581 31.297 31.823 0.092 0.000 0.681 13 V HN 0.681 8.871 8.190 -0.000 0.000 0.462 14 W N 0.435 121.633 121.300 -0.170 0.000 2.374 14 W HA -0.168 4.491 4.660 -0.002 0.000 0.288 14 W C 2.274 178.660 176.519 -0.223 0.000 1.218 14 W CA 1.535 58.765 57.345 -0.191 0.000 1.245 14 W CB -0.216 29.191 29.460 -0.088 0.000 1.126 14 W HN 0.418 8.598 8.180 -0.000 0.000 0.545 15 A N 0.705 123.473 122.820 -0.088 0.000 1.972 15 A HA -0.214 4.104 4.320 -0.003 0.000 0.219 15 A C 1.947 179.359 177.584 -0.288 0.000 1.169 15 A CA 1.546 53.498 52.037 -0.142 0.000 0.635 15 A CB -0.517 18.451 19.000 -0.053 0.000 0.810 15 A HN 0.064 8.214 8.150 -0.000 0.000 0.446 16 K N -0.336 119.814 120.400 -0.417 0.000 2.062 16 K HA 0.025 4.343 4.320 -0.003 0.000 0.205 16 K C 1.949 178.210 176.600 -0.565 0.000 1.051 16 K CA 1.124 57.139 56.287 -0.454 0.000 0.941 16 K CB -1.095 31.015 32.500 -0.649 0.000 0.719 16 K HN 0.325 8.575 8.250 -0.000 0.000 0.440 17 V N 2.163 121.539 119.914 -0.896 0.000 2.392 17 V HA -0.222 3.896 4.120 -0.003 0.000 0.249 17 V C 1.944 177.460 176.094 -0.965 0.000 1.059 17 V CA 1.737 63.238 62.300 -1.331 0.000 1.051 17 V CB -0.481 30.364 31.823 -1.629 0.000 0.658 17 V HN 0.392 8.582 8.190 -0.000 0.000 0.455 18 E N 0.013 119.781 120.200 -0.721 0.000 2.409 18 E HA -0.097 4.251 4.350 -0.003 0.000 0.198 18 E C 2.171 178.629 176.600 -0.237 0.000 1.024 18 E CA 0.814 56.961 56.400 -0.422 0.000 0.861 18 E CB -0.218 29.314 29.700 -0.279 0.000 0.788 18 E HN 0.637 8.997 8.360 -0.000 0.000 0.521 19 A N 1.393 124.088 122.820 -0.208 0.000 2.067 19 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 19 A C 1.024 178.580 177.584 -0.047 0.000 1.158 19 A CA 1.163 53.145 52.037 -0.092 0.000 0.661 19 A CB 0.234 19.205 19.000 -0.049 0.000 0.801 19 A HN 0.119 8.269 8.150 -0.000 0.000 0.452 20 D N -1.488 118.890 120.400 -0.035 0.000 2.823 20 D HA 0.308 4.947 4.640 -0.003 0.000 0.255 20 D C 0.647 176.990 176.300 0.070 0.000 1.257 20 D CA -0.236 53.790 54.000 0.044 0.000 0.803 20 D CB 0.292 41.151 40.800 0.099 0.000 1.384 20 D HN -0.121 8.249 8.370 -0.000 0.000 0.541 21 V N 1.524 121.406 119.914 -0.054 0.000 2.343 21 V HA -0.173 3.946 4.120 -0.003 0.000 0.247 21 V C 2.602 178.687 176.094 -0.016 0.000 1.051 21 V CA 2.179 64.427 62.300 -0.087 0.000 1.036 21 V CB -0.727 31.039 31.823 -0.095 0.000 0.654 21 V HN 0.558 8.748 8.190 -0.000 0.000 0.451 22 A N 0.665 123.480 122.820 -0.009 0.000 1.902 22 A HA -0.093 4.226 4.320 -0.003 0.000 0.217 22 A C 2.435 180.005 177.584 -0.023 0.000 1.181 22 A CA 1.986 54.015 52.037 -0.014 0.000 0.623 22 A CB -1.254 17.738 19.000 -0.012 0.000 0.818 22 A HN 0.526 8.676 8.150 -0.000 0.000 0.443 23 G N -1.262 107.525 108.800 -0.022 0.000 2.418 23 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.217 23 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.217 23 G C 1.382 176.203 174.900 -0.132 0.000 1.158 23 G CA 1.322 46.370 45.100 -0.086 0.000 0.771 23 G HN 0.691 8.981 8.290 -0.000 0.000 0.545 24 H N 0.061 119.059 119.070 -0.120 0.000 2.389 24 H HA 0.072 4.626 4.556 -0.003 0.000 0.299 24 H C 2.800 178.055 175.328 -0.122 0.000 1.081 24 H CA 1.181 57.149 56.048 -0.133 0.000 1.345 24 H CB -0.280 29.365 29.762 -0.195 0.000 1.393 24 H HN 0.353 8.633 8.280 -0.000 0.000 0.520 25 G N 0.112 108.915 108.800 0.005 0.000 2.418 25 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.217 25 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.217 25 G C 1.469 176.314 174.900 -0.093 0.000 1.158 25 G CA 0.587 45.660 45.100 -0.045 0.000 0.771 25 G HN 0.393 8.683 8.290 -0.000 0.000 0.545 26 Q N 0.096 119.839 119.800 -0.095 0.000 2.050 26 Q HA -0.112 4.227 4.340 -0.003 0.000 0.202 26 Q C 2.299 178.218 176.000 -0.134 0.000 0.980 26 Q CA 1.484 57.215 55.803 -0.121 0.000 0.840 26 Q CB -0.125 28.552 28.738 -0.101 0.000 0.898 26 Q HN 0.317 8.587 8.270 -0.000 0.000 0.424 27 D N 0.473 120.801 120.400 -0.120 0.000 2.123 27 D HA -0.142 4.497 4.640 -0.003 0.000 0.196 27 D C 1.789 178.030 176.300 -0.098 0.000 0.992 27 D CA 1.019 54.954 54.000 -0.109 0.000 0.833 27 D CB -0.137 40.589 40.800 -0.123 0.000 0.954 27 D HN 0.240 8.610 8.370 -0.000 0.000 0.455 28 I N 0.212 120.728 120.570 -0.090 0.000 2.202 28 I HA -0.200 3.968 4.170 -0.003 0.000 0.242 28 I C 2.345 178.344 176.117 -0.197 0.000 1.091 28 I CA 0.635 61.885 61.300 -0.083 0.000 1.368 28 I CB -0.072 37.911 38.000 -0.028 0.000 1.058 28 I HN -0.026 8.184 8.210 -0.000 0.000 0.410 29 L N 0.234 121.279 121.223 -0.297 0.000 2.093 29 L HA -0.201 4.137 4.340 -0.003 0.000 0.208 29 L C 2.479 178.872 176.870 -0.796 0.000 1.085 29 L CA 1.361 55.823 54.840 -0.631 0.000 0.755 29 L CB -0.378 41.317 42.059 -0.608 0.000 0.904 29 L HN 0.238 8.468 8.230 -0.000 0.000 0.435 30 I N -0.357 119.978 120.570 -0.392 0.000 2.252 30 I HA -0.267 3.902 4.170 -0.003 0.000 0.245 30 I C 2.799 178.812 176.117 -0.173 0.000 1.102 30 I CA 0.808 61.980 61.300 -0.213 0.000 1.385 30 I CB -0.222 37.710 38.000 -0.113 0.000 1.064 30 I HN 0.250 8.460 8.210 -0.000 0.000 0.414 31 R N 1.706 122.102 120.500 -0.172 0.000 2.081 31 R HA -0.197 4.141 4.340 -0.003 0.000 0.235 31 R C 2.098 178.314 176.300 -0.140 0.000 1.131 31 R CA 1.719 57.731 56.100 -0.146 0.000 0.960 31 R CB -1.099 29.135 30.300 -0.110 0.000 0.856 31 R HN 0.284 8.554 8.270 -0.000 0.000 0.436 32 L N -0.171 120.944 121.223 -0.180 0.000 2.017 32 L HA -0.046 4.293 4.340 -0.003 0.000 0.208 32 L C 1.871 178.749 176.870 0.013 0.000 1.073 32 L CA 1.827 56.613 54.840 -0.091 0.000 0.745 32 L CB -0.739 41.197 42.059 -0.204 0.000 0.894 32 L HN 0.143 8.373 8.230 -0.000 0.000 0.432 33 F N 0.236 120.166 119.950 -0.034 0.000 2.234 33 F HA -0.111 4.414 4.527 -0.003 0.000 0.299 33 F C 2.396 178.146 175.800 -0.084 0.000 1.087 33 F CA 1.045 59.014 58.000 -0.052 0.000 1.340 33 F CB -1.029 37.920 39.000 -0.086 0.000 1.031 33 F HN 0.146 8.446 8.300 -0.000 0.000 0.500 34 K N -0.408 120.030 120.400 0.062 0.000 2.076 34 K HA -0.030 4.289 4.320 -0.003 0.000 0.204 34 K C 2.182 178.702 176.600 -0.134 0.000 1.051 34 K CA 1.359 57.625 56.287 -0.036 0.000 0.949 34 K CB -0.315 32.145 32.500 -0.067 0.000 0.726 34 K HN 0.079 8.329 8.250 -0.000 0.000 0.443 35 S N -0.061 115.510 115.700 -0.216 0.000 2.406 35 S HA -0.036 4.433 4.470 -0.003 0.000 0.228 35 S C 0.423 174.545 174.600 -0.796 0.000 1.020 35 S CA 0.699 58.613 58.200 -0.477 0.000 0.965 35 S CB 0.005 62.900 63.200 -0.507 0.000 0.798 35 S HN 0.311 8.621 8.310 -0.000 0.000 0.488 36 H N -0.454 118.487 119.070 -0.215 0.000 2.538 36 H HA 0.239 4.793 4.556 -0.003 0.000 0.239 36 H C -2.445 172.820 175.328 -0.106 0.000 1.401 36 H CA -1.562 54.311 56.048 -0.291 0.000 1.499 36 H CB 0.859 30.245 29.762 -0.626 0.000 1.624 36 H HN 0.124 8.404 8.280 -0.000 0.000 0.524 37 P HA -0.231 4.189 4.420 -0.000 0.000 0.218 37 P C 1.779 179.107 177.300 0.047 0.000 1.146 37 P CA 1.282 64.402 63.100 0.034 0.000 0.820 37 P CB 0.394 32.093 31.700 -0.002 0.000 0.778 38 E N -0.220 120.012 120.200 0.053 0.000 2.265 38 E HA -0.173 4.175 4.350 -0.003 0.000 0.196 38 E C 1.421 178.056 176.600 0.057 0.000 0.996 38 E CA 1.990 58.443 56.400 0.087 0.000 0.832 38 E CB -1.587 28.212 29.700 0.165 0.000 0.756 38 E HN 0.333 8.693 8.360 -0.000 0.000 0.491 39 T N -0.319 114.213 114.554 -0.037 0.000 2.915 39 T HA -0.096 4.252 4.350 -0.003 0.000 0.269 39 T C 1.953 176.853 174.700 0.333 0.000 1.071 39 T CA 0.877 62.987 62.100 0.017 0.000 1.132 39 T CB -0.339 68.583 68.868 0.091 0.000 0.878 39 T HN 0.133 8.373 8.240 -0.000 0.000 0.479 40 L N 1.381 122.699 121.223 0.159 0.000 2.201 40 L HA 0.057 4.396 4.340 -0.003 0.000 0.212 40 L C 2.243 179.150 176.870 0.063 0.000 1.105 40 L CA 1.641 56.370 54.840 -0.185 0.000 0.775 40 L CB -0.749 40.975 42.059 -0.559 0.000 0.913 40 L HN 0.089 8.319 8.230 -0.000 0.000 0.440 41 E N -0.138 120.122 120.200 0.101 0.000 2.338 41 E HA -0.151 4.198 4.350 -0.003 0.000 0.197 41 E C 1.828 178.513 176.600 0.142 0.000 1.007 41 E CA 0.507 56.973 56.400 0.110 0.000 0.849 41 E CB -0.180 29.586 29.700 0.110 0.000 0.774 41 E HN 0.457 8.817 8.360 -0.000 0.000 0.506 42 K N -0.089 120.427 120.400 0.194 0.000 2.432 42 K HA 0.030 4.349 4.320 -0.003 0.000 0.196 42 K C 0.105 176.656 176.600 -0.081 0.000 1.038 42 K CA 0.131 56.461 56.287 0.071 0.000 0.986 42 K CB -0.026 32.523 32.500 0.083 0.000 0.782 42 K HN 0.076 8.326 8.250 -0.000 0.000 0.485 43 F N 1.689 121.672 119.950 0.054 0.000 2.303 43 F HA 0.146 4.672 4.527 -0.003 0.000 0.368 43 F C 1.032 176.801 175.800 -0.053 0.000 1.105 43 F CA -0.711 57.295 58.000 0.009 0.000 1.153 43 F CB 0.953 40.040 39.000 0.145 0.000 1.362 43 F HN -0.142 8.158 8.300 -0.000 0.000 0.511 44 D N 1.146 121.576 120.400 0.049 0.000 2.221 44 D HA -0.180 4.458 4.640 -0.003 0.000 0.204 44 D C 2.289 178.574 176.300 -0.025 0.000 0.982 44 D CA 0.999 55.007 54.000 0.014 0.000 0.857 44 D CB -0.019 40.770 40.800 -0.019 0.000 0.934 44 D HN 0.482 8.852 8.370 -0.000 0.000 0.475 45 R N -0.484 119.925 120.500 -0.151 0.000 2.148 45 R HA -0.081 4.257 4.340 -0.003 0.000 0.223 45 R C 0.901 176.958 176.300 -0.404 0.000 1.088 45 R CA 0.977 56.830 56.100 -0.411 0.000 0.985 45 R CB 0.038 29.865 30.300 -0.788 0.000 0.880 45 R HN 0.099 8.369 8.270 -0.000 0.000 0.451 46 F N 0.017 120.037 119.950 0.117 0.000 2.767 46 F HA 0.216 4.741 4.527 -0.003 0.000 0.323 46 F C 1.302 176.972 175.800 -0.217 0.000 1.091 46 F CA -0.392 57.569 58.000 -0.064 0.000 1.192 46 F CB 0.376 39.232 39.000 -0.240 0.000 1.056 46 F HN -0.051 8.249 8.300 -0.000 0.000 0.571 47 K N 0.955 121.409 120.400 0.090 0.000 2.519 47 K HA -0.168 4.150 4.320 -0.003 0.000 0.196 47 K C 1.501 178.088 176.600 -0.022 0.000 1.041 47 K CA 1.717 57.997 56.287 -0.011 0.000 0.954 47 K CB -0.768 31.757 32.500 0.043 0.000 0.774 47 K HN 0.434 8.684 8.250 -0.000 0.000 0.480 48 H N 0.953 120.023 119.070 -0.000 0.000 2.512 48 H HA 0.118 4.672 4.556 -0.003 0.000 0.279 48 H C 0.504 175.830 175.328 -0.003 0.000 0.999 48 H CA -0.229 55.819 56.048 -0.001 0.000 1.283 48 H CB -0.528 29.238 29.762 0.007 0.000 1.421 48 H HN 0.089 8.369 8.280 -0.000 0.000 0.554 49 L N 2.350 123.181 121.223 -0.653 0.000 2.534 49 L HA 0.000 4.339 4.340 -0.003 0.000 0.271 49 L C 1.238 177.997 176.870 -0.185 0.000 1.178 49 L CA 0.203 54.804 54.840 -0.398 0.000 0.907 49 L CB 0.744 42.578 42.059 -0.375 0.000 1.164 49 L HN 0.178 8.408 8.230 -0.000 0.000 0.482 50 K N 1.077 121.418 120.400 -0.099 0.000 2.276 50 K HA 0.081 4.399 4.320 -0.003 0.000 0.198 50 K C 0.629 177.200 176.600 -0.047 0.000 1.052 50 K CA 0.633 56.885 56.287 -0.057 0.000 0.984 50 K CB 0.390 32.875 32.500 -0.024 0.000 0.836 50 K HN 0.794 9.044 8.250 -0.000 0.000 0.490 51 T N -2.496 112.031 114.554 -0.045 0.000 2.887 51 T HA 0.184 4.533 4.350 -0.003 0.000 0.292 51 T C 0.770 175.451 174.700 -0.031 0.000 1.087 51 T CA -0.911 61.170 62.100 -0.032 0.000 1.009 51 T CB 2.331 71.185 68.868 -0.023 0.000 1.203 51 T HN 0.082 8.322 8.240 -0.000 0.000 0.518 52 E N 0.393 120.578 120.200 -0.025 0.000 2.153 52 E HA -0.103 4.246 4.350 -0.003 0.000 0.194 52 E C 2.170 178.753 176.600 -0.029 0.000 0.988 52 E CA 1.289 57.674 56.400 -0.024 0.000 0.811 52 E CB -0.524 29.160 29.700 -0.027 0.000 0.746 52 E HN 0.743 9.103 8.360 -0.000 0.000 0.466 53 A N 1.174 123.979 122.820 -0.025 0.000 1.877 53 A HA -0.229 4.089 4.320 -0.003 0.000 0.216 53 A C 1.965 179.536 177.584 -0.021 0.000 1.186 53 A CA 1.702 53.726 52.037 -0.022 0.000 0.620 53 A CB -0.523 18.466 19.000 -0.017 0.000 0.822 53 A HN 0.357 8.507 8.150 -0.000 0.000 0.443 54 E N -0.746 119.440 120.200 -0.023 0.000 2.106 54 E HA -0.166 4.183 4.350 -0.003 0.000 0.192 54 E C 2.084 178.664 176.600 -0.033 0.000 0.984 54 E CA 1.321 57.709 56.400 -0.021 0.000 0.806 54 E CB -0.264 29.420 29.700 -0.028 0.000 0.750 54 E HN 0.672 9.032 8.360 -0.000 0.000 0.458 55 M N 0.586 120.157 119.600 -0.047 0.000 2.117 55 M HA -0.177 4.301 4.480 -0.003 0.000 0.262 55 M C 2.129 178.394 176.300 -0.058 0.000 1.065 55 M CA 1.505 56.770 55.300 -0.059 0.000 1.114 55 M CB -0.139 32.443 32.600 -0.030 0.000 1.361 55 M HN -0.071 8.219 8.290 -0.000 0.000 0.408 56 K N 0.184 120.557 120.400 -0.046 0.000 2.147 56 K HA -0.065 4.254 4.320 -0.003 0.000 0.205 56 K C 1.873 178.453 176.600 -0.032 0.000 1.049 56 K CA 1.363 57.623 56.287 -0.046 0.000 0.936 56 K CB -0.197 32.278 32.500 -0.041 0.000 0.722 56 K HN 0.298 8.548 8.250 -0.000 0.000 0.446 57 A N 0.910 123.718 122.820 -0.019 0.000 2.208 57 A HA -0.006 4.312 4.320 -0.003 0.000 0.209 57 A C 1.066 178.657 177.584 0.012 0.000 1.161 57 A CA 0.171 52.206 52.037 -0.003 0.000 0.782 57 A CB 0.072 19.075 19.000 0.004 0.000 0.816 57 A HN 0.136 8.286 8.150 -0.000 0.000 0.477 58 S N 0.103 115.807 115.700 0.008 0.000 2.405 58 S HA 0.212 4.680 4.470 -0.003 0.000 0.291 58 S C 0.939 175.564 174.600 0.040 0.000 1.137 58 S CA -0.228 57.996 58.200 0.041 0.000 1.061 58 S CB 0.583 63.806 63.200 0.039 0.000 1.001 58 S HN 0.428 8.738 8.310 -0.000 0.000 0.507 59 E N 3.841 124.079 120.200 0.063 0.000 2.153 59 E HA -0.115 4.233 4.350 -0.003 0.000 0.194 59 E C 1.310 177.971 176.600 0.100 0.000 0.988 59 E CA 1.551 57.988 56.400 0.062 0.000 0.811 59 E CB -0.111 29.625 29.700 0.059 0.000 0.746 59 E HN 0.830 9.190 8.360 -0.000 0.000 0.466 60 D N -0.958 119.540 120.400 0.163 0.000 2.117 60 D HA -0.143 4.496 4.640 -0.003 0.000 0.197 60 D C 1.787 178.280 176.300 0.321 0.000 0.987 60 D CA 0.743 54.907 54.000 0.274 0.000 0.829 60 D CB -0.105 40.913 40.800 0.363 0.000 0.961 60 D HN 0.233 8.603 8.370 -0.000 0.000 0.460 61 L N 0.775 122.057 121.223 0.098 0.000 2.093 61 L HA -0.041 4.298 4.340 -0.003 0.000 0.208 61 L C 2.082 178.884 176.870 -0.114 0.000 1.085 61 L CA 1.681 56.309 54.840 -0.355 0.000 0.755 61 L CB -0.565 41.169 42.059 -0.543 0.000 0.904 61 L HN -0.070 8.160 8.230 -0.000 0.000 0.435 62 K N -0.689 119.691 120.400 -0.034 0.000 2.057 62 K HA -0.191 4.128 4.320 -0.003 0.000 0.207 62 K C 2.007 178.626 176.600 0.032 0.000 1.049 62 K CA 1.202 57.479 56.287 -0.017 0.000 0.931 62 K CB 0.046 32.542 32.500 -0.006 0.000 0.714 62 K HN 0.200 8.450 8.250 -0.000 0.000 0.440 63 K N 0.078 120.532 120.400 0.090 0.000 2.057 63 K HA -0.200 4.118 4.320 -0.003 0.000 0.207 63 K C 2.159 178.856 176.600 0.161 0.000 1.049 63 K CA 1.639 57.998 56.287 0.120 0.000 0.931 63 K CB -0.739 31.853 32.500 0.154 0.000 0.714 63 K HN 0.389 8.639 8.250 -0.000 0.000 0.440 64 H N 0.393 119.547 119.070 0.139 0.000 2.389 64 H HA -0.028 4.526 4.556 -0.003 0.000 0.299 64 H C 1.968 177.356 175.328 0.099 0.000 1.081 64 H CA 1.839 57.995 56.048 0.181 0.000 1.345 64 H CB -0.460 29.500 29.762 0.331 0.000 1.393 64 H HN 0.281 8.561 8.280 -0.000 0.000 0.520 65 G N -0.317 108.462 108.800 -0.036 0.000 2.422 65 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.218 65 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.218 65 G C 1.837 176.689 174.900 -0.079 0.000 1.146 65 G CA 1.087 46.125 45.100 -0.104 0.000 0.769 65 G HN 0.381 8.671 8.290 -0.000 0.000 0.547 66 V N 0.820 120.713 119.914 -0.035 0.000 2.343 66 V HA -0.174 3.944 4.120 -0.003 0.000 0.247 66 V C 3.144 179.229 176.094 -0.015 0.000 1.051 66 V CA 2.328 64.620 62.300 -0.014 0.000 1.036 66 V CB -0.866 30.963 31.823 0.010 0.000 0.654 66 V HN 0.376 8.566 8.190 -0.000 0.000 0.451 67 T N -0.006 114.530 114.554 -0.029 0.000 2.720 67 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 67 T C 1.938 176.603 174.700 -0.059 0.000 1.037 67 T CA 1.732 63.820 62.100 -0.020 0.000 1.144 67 T CB -0.219 68.662 68.868 0.021 0.000 0.864 67 T HN 0.270 8.510 8.240 -0.000 0.000 0.444 68 V N 1.531 121.345 119.914 -0.167 0.000 2.261 68 V HA -0.107 4.012 4.120 -0.003 0.000 0.246 68 V C 2.493 178.574 176.094 -0.023 0.000 1.047 68 V CA 1.539 63.776 62.300 -0.107 0.000 1.015 68 V CB -0.636 31.103 31.823 -0.141 0.000 0.642 68 V HN 0.449 8.639 8.190 -0.000 0.000 0.446 69 L N -0.455 120.779 121.223 0.018 0.000 2.201 69 L HA -0.133 4.205 4.340 -0.003 0.000 0.212 69 L C 2.553 179.541 176.870 0.196 0.000 1.105 69 L CA 1.602 56.532 54.840 0.152 0.000 0.775 69 L CB -0.971 41.158 42.059 0.117 0.000 0.913 69 L HN 0.380 8.610 8.230 -0.000 0.000 0.440 70 T N 0.042 114.652 114.554 0.094 0.000 2.777 70 T HA -0.098 4.250 4.350 -0.003 0.000 0.266 70 T C 2.066 176.793 174.700 0.044 0.000 1.040 70 T CA 1.247 63.401 62.100 0.090 0.000 1.141 70 T CB -0.095 68.805 68.868 0.053 0.000 0.868 70 T HN 0.432 8.672 8.240 -0.000 0.000 0.444 71 A N 1.245 124.071 122.820 0.010 0.000 1.902 71 A HA 0.004 4.322 4.320 -0.003 0.000 0.217 71 A C 2.219 179.731 177.584 -0.120 0.000 1.181 71 A CA 1.206 53.225 52.037 -0.030 0.000 0.623 71 A CB -0.753 18.241 19.000 -0.011 0.000 0.818 71 A HN 0.408 8.558 8.150 -0.000 0.000 0.443 72 L N 0.032 121.153 121.223 -0.170 0.000 2.093 72 L HA 0.040 4.378 4.340 -0.003 0.000 0.208 72 L C 2.357 178.941 176.870 -0.477 0.000 1.085 72 L CA 2.150 56.759 54.840 -0.386 0.000 0.755 72 L CB -0.959 40.853 42.059 -0.411 0.000 0.904 72 L HN 0.289 8.519 8.230 -0.000 0.000 0.435 73 G N -1.026 107.599 108.800 -0.292 0.000 2.422 73 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 73 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 73 G C 1.601 176.345 174.900 -0.260 0.000 1.146 73 G CA 0.725 45.590 45.100 -0.391 0.000 0.769 73 G HN 0.608 8.898 8.290 -0.000 0.000 0.547 74 A N 0.580 123.322 122.820 -0.129 0.000 1.933 74 A HA 0.074 4.393 4.320 -0.003 0.000 0.218 74 A C 2.386 179.899 177.584 -0.120 0.000 1.175 74 A CA 1.191 53.175 52.037 -0.089 0.000 0.628 74 A CB -0.303 18.673 19.000 -0.040 0.000 0.814 74 A HN 0.384 8.534 8.150 -0.000 0.000 0.444 75 I N -0.392 120.079 120.570 -0.165 0.000 2.163 75 I HA -0.241 3.927 4.170 -0.003 0.000 0.240 75 I C 2.345 178.382 176.117 -0.134 0.000 1.081 75 I CA 1.101 62.325 61.300 -0.127 0.000 1.353 75 I CB -0.312 37.548 38.000 -0.234 0.000 1.054 75 I HN 0.283 8.493 8.210 -0.000 0.000 0.407 76 L N 0.409 121.469 121.223 -0.273 0.000 2.079 76 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 76 L C 2.386 179.107 176.870 -0.248 0.000 1.081 76 L CA 1.509 56.217 54.840 -0.220 0.000 0.752 76 L CB -0.614 41.183 42.059 -0.436 0.000 0.896 76 L HN 0.184 8.414 8.230 -0.000 0.000 0.433 77 K N -0.249 120.010 120.400 -0.234 0.000 2.362 77 K HA -0.110 4.208 4.320 -0.003 0.000 0.200 77 K C 1.800 178.262 176.600 -0.230 0.000 1.046 77 K CA 0.616 56.791 56.287 -0.187 0.000 0.952 77 K CB 0.073 32.508 32.500 -0.109 0.000 0.753 77 K HN 0.099 8.349 8.250 -0.000 0.000 0.466 78 K N 0.942 121.209 120.400 -0.222 0.000 2.432 78 K HA -0.008 4.311 4.320 -0.003 0.000 0.196 78 K C -0.006 176.367 176.600 -0.377 0.000 1.038 78 K CA 0.431 56.600 56.287 -0.197 0.000 0.986 78 K CB 0.069 32.531 32.500 -0.064 0.000 0.782 78 K HN 0.089 8.339 8.250 -0.000 0.000 0.485 79 K N -0.088 119.827 120.400 -0.809 0.000 3.156 79 K HA -0.259 4.059 4.320 -0.003 0.000 0.266 79 K C 0.688 176.641 176.600 -1.079 0.000 0.966 79 K CA 0.292 55.453 56.287 -1.877 0.000 0.719 79 K CB -1.885 29.682 32.500 -1.555 0.000 1.333 79 K HN 0.494 8.744 8.250 -0.000 0.000 0.468 80 G N -0.541 107.923 108.800 -0.559 0.000 2.258 80 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.233 80 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.233 80 G C -0.056 174.381 174.900 -0.773 0.000 1.006 80 G CA 0.308 45.150 45.100 -0.430 0.000 0.620 80 G HN 0.575 8.865 8.290 -0.000 0.000 0.511 81 H N 1.337 120.160 119.070 -0.411 0.000 2.638 81 H HA 0.418 4.973 4.556 -0.002 0.000 0.232 81 H C 1.385 176.607 175.328 -0.176 0.000 1.756 81 H CA 0.448 56.332 56.048 -0.272 0.000 1.234 81 H CB -0.486 29.165 29.762 -0.184 0.000 1.616 81 H HN 0.771 9.051 8.280 -0.000 0.000 0.510 82 H N -0.264 118.825 119.070 0.032 0.000 2.528 82 H HA 0.074 4.628 4.556 -0.003 0.000 0.282 82 H C 0.712 176.067 175.328 0.045 0.000 1.097 82 H CA -0.176 55.890 56.048 0.030 0.000 1.121 82 H CB 0.600 30.380 29.762 0.029 0.000 1.590 82 H HN 0.441 8.721 8.280 -0.000 0.000 0.553 83 E N 1.822 122.150 120.200 0.212 0.000 2.097 83 E HA -0.220 4.128 4.350 -0.003 0.000 0.196 83 E C 2.052 178.726 176.600 0.124 0.000 1.000 83 E CA 1.318 57.820 56.400 0.170 0.000 0.804 83 E CB -0.488 29.270 29.700 0.095 0.000 0.740 83 E HN 0.532 8.892 8.360 -0.000 0.000 0.454 84 A N 1.408 124.287 122.820 0.098 0.000 1.930 84 A HA -0.177 4.142 4.320 -0.003 0.000 0.217 84 A C 2.023 179.653 177.584 0.076 0.000 1.175 84 A CA 1.660 53.740 52.037 0.073 0.000 0.627 84 A CB -0.383 18.648 19.000 0.052 0.000 0.815 84 A HN 0.198 8.348 8.150 -0.000 0.000 0.443 85 E N -0.469 119.783 120.200 0.087 0.000 2.152 85 E HA -0.055 4.293 4.350 -0.003 0.000 0.192 85 E C 1.678 178.324 176.600 0.076 0.000 0.983 85 E CA 0.553 56.995 56.400 0.071 0.000 0.818 85 E CB -0.247 29.488 29.700 0.058 0.000 0.758 85 E HN 0.431 8.791 8.360 -0.000 0.000 0.467 86 L N 0.865 122.142 121.223 0.091 0.000 2.217 86 L HA -0.097 4.242 4.340 -0.003 0.000 0.211 86 L C 1.725 178.647 176.870 0.087 0.000 1.107 86 L CA 1.491 56.379 54.840 0.080 0.000 0.783 86 L CB -0.228 41.870 42.059 0.064 0.000 0.919 86 L HN 0.002 8.232 8.230 -0.000 0.000 0.442 87 K N -0.106 120.346 120.400 0.086 0.000 1.991 87 K HA -0.156 4.162 4.320 -0.003 0.000 0.212 87 K C -0.398 176.257 176.600 0.091 0.000 1.049 87 K CA 1.900 58.237 56.287 0.083 0.000 0.932 87 K CB -1.360 31.181 32.500 0.068 0.000 0.717 87 K HN 0.325 8.575 8.250 -0.000 0.000 0.441 88 P HA -0.154 4.266 4.420 -0.000 0.000 0.219 88 P C 1.501 178.888 177.300 0.146 0.000 1.150 88 P CA 1.022 64.182 63.100 0.100 0.000 0.814 88 P CB 0.085 31.839 31.700 0.091 0.000 0.787 89 L N 0.376 121.687 121.223 0.147 0.000 2.027 89 L HA -0.035 4.303 4.340 -0.003 0.000 0.206 89 L C 2.562 179.574 176.870 0.237 0.000 1.074 89 L CA 2.081 57.025 54.840 0.174 0.000 0.745 89 L CB -1.484 40.629 42.059 0.091 0.000 0.898 89 L HN -0.098 8.132 8.230 -0.000 0.000 0.433 90 A N -1.090 121.850 122.820 0.199 0.000 1.902 90 A HA -0.280 4.038 4.320 -0.003 0.000 0.217 90 A C 2.315 180.058 177.584 0.266 0.000 1.181 90 A CA 1.819 54.034 52.037 0.297 0.000 0.623 90 A CB -0.736 18.395 19.000 0.218 0.000 0.818 90 A HN 0.656 8.806 8.150 -0.000 0.000 0.443 91 Q N 0.372 120.264 119.800 0.154 0.000 2.050 91 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 91 Q C 2.300 178.299 176.000 -0.002 0.000 0.980 91 Q CA 2.582 58.420 55.803 0.059 0.000 0.840 91 Q CB -0.233 28.528 28.738 0.038 0.000 0.898 91 Q HN 0.773 9.043 8.270 -0.000 0.000 0.424 92 S N -0.708 115.028 115.700 0.059 0.000 2.368 92 S HA -0.186 4.282 4.470 -0.003 0.000 0.224 92 S C 1.581 176.048 174.600 -0.222 0.000 1.029 92 S CA 1.359 59.493 58.200 -0.111 0.000 0.988 92 S CB -0.612 62.600 63.200 0.020 0.000 0.838 92 S HN 0.529 8.839 8.310 -0.000 0.000 0.462 93 H N 1.726 120.825 119.070 0.047 0.000 2.462 93 H HA 0.412 4.966 4.556 -0.003 0.000 0.292 93 H C 2.381 177.594 175.328 -0.192 0.000 1.049 93 H CA 1.044 57.170 56.048 0.131 0.000 1.334 93 H CB -0.494 29.478 29.762 0.350 0.000 1.404 93 H HN 0.591 8.871 8.280 -0.000 0.000 0.544 94 A N -0.491 122.151 122.820 -0.296 0.000 1.903 94 A HA -0.061 4.258 4.320 -0.003 0.000 0.213 94 A C 2.192 179.253 177.584 -0.872 0.000 1.185 94 A CA 1.687 53.127 52.037 -0.995 0.000 0.628 94 A CB -0.364 18.145 19.000 -0.818 0.000 0.830 94 A HN 0.387 8.537 8.150 -0.000 0.000 0.446 95 T N -1.152 113.115 114.554 -0.479 0.000 3.010 95 T HA 0.063 4.411 4.350 -0.003 0.000 0.252 95 T C 1.932 176.424 174.700 -0.346 0.000 1.047 95 T CA 1.262 63.139 62.100 -0.372 0.000 1.140 95 T CB 0.116 68.844 68.868 -0.232 0.000 0.885 95 T HN 0.490 8.730 8.240 -0.000 0.000 0.464 96 K N 0.081 120.230 120.400 -0.417 0.000 2.108 96 K HA -0.001 4.317 4.320 -0.003 0.000 0.204 96 K C 2.148 178.506 176.600 -0.404 0.000 1.036 96 K CA 0.511 56.533 56.287 -0.441 0.000 0.965 96 K CB 0.068 32.200 32.500 -0.613 0.000 0.804 96 K HN 0.252 8.502 8.250 -0.000 0.000 0.454 97 H N 0.807 119.715 119.070 -0.271 0.000 2.470 97 H HA 0.098 4.652 4.556 -0.003 0.000 0.289 97 H C 0.052 175.227 175.328 -0.255 0.000 1.033 97 H CA 0.777 56.651 56.048 -0.290 0.000 1.331 97 H CB 0.096 29.603 29.762 -0.425 0.000 1.414 97 H HN 0.072 8.352 8.280 -0.000 0.000 0.545 98 K N 0.460 120.700 120.400 -0.268 0.000 3.619 98 K HA -0.109 4.209 4.320 -0.003 0.000 0.275 98 K C -1.104 175.433 176.600 -0.105 0.000 0.993 98 K CA 0.156 56.228 56.287 -0.359 0.000 0.787 98 K CB -1.464 30.902 32.500 -0.224 0.000 1.431 98 K HN 0.197 8.447 8.250 -0.000 0.000 0.451 99 I N 2.063 122.632 120.570 -0.003 0.000 2.291 99 I HA 0.205 4.374 4.170 -0.003 0.000 0.290 99 I C -1.636 174.672 176.117 0.319 0.000 1.050 99 I CA -2.745 58.674 61.300 0.198 0.000 1.245 99 I CB 0.282 38.502 38.000 0.367 0.000 1.405 99 I HN 0.068 8.278 8.210 -0.000 0.000 0.478 100 P HA 0.136 4.556 4.420 -0.000 0.000 0.272 100 P C 1.242 178.570 177.300 0.048 0.000 1.223 100 P CA -0.363 62.754 63.100 0.028 0.000 0.784 100 P CB 1.556 33.073 31.700 -0.304 0.000 0.923 101 I N 1.039 121.629 120.570 0.033 0.000 2.248 101 I HA -0.254 3.915 4.170 -0.003 0.000 0.248 101 I C 2.233 178.253 176.117 -0.161 0.000 1.107 101 I CA 1.852 63.091 61.300 -0.103 0.000 1.373 101 I CB -1.282 36.620 38.000 -0.163 0.000 1.055 101 I HN 0.450 8.660 8.210 -0.000 0.000 0.418 102 K N 1.039 121.310 120.400 -0.215 0.000 2.113 102 K HA -0.223 4.096 4.320 -0.003 0.000 0.208 102 K C 2.019 178.304 176.600 -0.525 0.000 1.047 102 K CA 1.712 57.771 56.287 -0.379 0.000 0.928 102 K CB -0.454 31.836 32.500 -0.350 0.000 0.716 102 K HN 0.207 8.457 8.250 -0.000 0.000 0.446 103 Y N 0.362 120.431 120.300 -0.386 0.000 2.373 103 Y HA 0.038 4.586 4.550 -0.003 0.000 0.293 103 Y C 1.880 177.783 175.900 0.004 0.000 1.129 103 Y CA 0.439 58.438 58.100 -0.168 0.000 1.226 103 Y CB -0.355 38.181 38.460 0.126 0.000 1.000 103 Y HN -0.006 8.274 8.280 -0.000 0.000 0.549 104 L N -0.619 120.687 121.223 0.138 0.000 2.156 104 L HA -0.137 4.202 4.340 -0.003 0.000 0.208 104 L C 2.082 179.033 176.870 0.135 0.000 1.095 104 L CA 1.065 56.001 54.840 0.159 0.000 0.770 104 L CB -0.371 41.629 42.059 -0.098 0.000 0.914 104 L HN 0.166 8.396 8.230 -0.000 0.000 0.439 105 E N -0.079 120.107 120.200 -0.025 0.000 2.072 105 E HA -0.182 4.166 4.350 -0.003 0.000 0.191 105 E C 2.142 178.831 176.600 0.148 0.000 0.985 105 E CA 1.114 57.519 56.400 0.008 0.000 0.801 105 E CB -0.044 29.584 29.700 -0.119 0.000 0.750 105 E HN 0.289 8.649 8.360 -0.000 0.000 0.452 106 F N 0.741 120.701 119.950 0.016 0.000 2.126 106 F HA -0.155 4.371 4.527 -0.003 0.000 0.299 106 F C 2.269 178.106 175.800 0.063 0.000 1.096 106 F CA 0.657 58.598 58.000 -0.097 0.000 1.255 106 F CB -0.696 38.076 39.000 -0.380 0.000 0.997 106 F HN 0.045 8.345 8.300 -0.000 0.000 0.479 107 I N -0.971 119.790 120.570 0.319 0.000 2.546 107 I HA -0.240 3.928 4.170 -0.003 0.000 0.255 107 I C 2.185 178.440 176.117 0.231 0.000 1.163 107 I CA 0.801 62.252 61.300 0.252 0.000 1.457 107 I CB -0.184 37.974 38.000 0.264 0.000 1.092 107 I HN -0.004 8.206 8.210 -0.000 0.000 0.434 108 S N 0.369 116.232 115.700 0.271 0.000 2.368 108 S HA -0.257 4.211 4.470 -0.003 0.000 0.225 108 S C 1.820 176.553 174.600 0.222 0.000 1.030 108 S CA 1.636 59.987 58.200 0.252 0.000 0.999 108 S CB -0.271 63.099 63.200 0.282 0.000 0.844 108 S HN 0.555 8.865 8.310 -0.000 0.000 0.459 109 E N 1.357 121.697 120.200 0.233 0.000 2.077 109 E HA -0.157 4.192 4.350 -0.003 0.000 0.193 109 E C 2.090 178.819 176.600 0.215 0.000 0.989 109 E CA 1.061 57.598 56.400 0.227 0.000 0.800 109 E CB -0.254 29.601 29.700 0.259 0.000 0.746 109 E HN 0.476 8.836 8.360 -0.000 0.000 0.452 110 A N 0.991 123.925 122.820 0.190 0.000 1.898 110 A HA -0.123 4.195 4.320 -0.003 0.000 0.216 110 A C 2.161 179.839 177.584 0.156 0.000 1.181 110 A CA 1.180 53.302 52.037 0.141 0.000 0.620 110 A CB -0.544 18.503 19.000 0.079 0.000 0.819 110 A HN 0.337 8.487 8.150 -0.000 0.000 0.442 111 I N -0.407 120.252 120.570 0.148 0.000 2.179 111 I HA -0.262 3.906 4.170 -0.003 0.000 0.242 111 I C 2.300 178.490 176.117 0.123 0.000 1.088 111 I CA 1.358 62.736 61.300 0.130 0.000 1.357 111 I CB -0.271 37.814 38.000 0.142 0.000 1.051 111 I HN 0.299 8.509 8.210 -0.000 0.000 0.409 112 I N -0.094 120.594 120.570 0.196 0.000 2.226 112 I HA -0.342 3.827 4.170 -0.003 0.000 0.245 112 I C 2.639 178.908 176.117 0.253 0.000 1.100 112 I CA 1.557 63.022 61.300 0.275 0.000 1.374 112 I CB -0.488 37.714 38.000 0.336 0.000 1.057 112 I HN 0.308 8.518 8.210 -0.000 0.000 0.413 113 H N 0.440 119.595 119.070 0.143 0.000 2.321 113 H HA -0.145 4.409 4.556 -0.003 0.000 0.300 113 H C 2.144 177.534 175.328 0.103 0.000 1.087 113 H CA 2.071 58.198 56.048 0.131 0.000 1.319 113 H CB -0.035 29.776 29.762 0.081 0.000 1.379 113 H HN 0.039 8.319 8.280 -0.000 0.000 0.501 114 V N 0.826 120.808 119.914 0.112 0.000 2.358 114 V HA -0.227 3.892 4.120 -0.003 0.000 0.246 114 V C 2.614 178.654 176.094 -0.091 0.000 1.047 114 V CA 1.694 63.998 62.300 0.005 0.000 1.035 114 V CB -0.523 31.328 31.823 0.046 0.000 0.658 114 V HN 0.443 8.633 8.190 -0.000 0.000 0.452 115 L N -0.397 120.728 121.223 -0.164 0.000 2.093 115 L HA -0.200 4.139 4.340 -0.003 0.000 0.208 115 L C 2.590 179.278 176.870 -0.304 0.000 1.085 115 L CA 2.164 56.780 54.840 -0.372 0.000 0.755 115 L CB -0.973 40.431 42.059 -1.092 0.000 0.904 115 L HN 0.467 8.697 8.230 -0.000 0.000 0.435 116 H N 0.099 119.062 119.070 -0.177 0.000 2.387 116 H HA -0.128 4.427 4.556 -0.002 0.000 0.299 116 H C 2.359 177.668 175.328 -0.031 0.000 1.090 116 H CA 1.907 58.055 56.048 0.168 0.000 1.332 116 H CB 0.174 30.059 29.762 0.204 0.000 1.386 116 H HN 0.139 8.419 8.280 -0.000 0.000 0.516 117 S N -0.074 115.501 115.700 -0.207 0.000 2.357 117 S HA -0.035 4.433 4.470 -0.003 0.000 0.221 117 S C 2.031 176.463 174.600 -0.281 0.000 1.031 117 S CA 1.196 59.229 58.200 -0.278 0.000 0.982 117 S CB -0.010 63.032 63.200 -0.263 0.000 0.853 117 S HN 0.472 8.782 8.310 -0.000 0.000 0.458 118 R N 0.077 120.384 120.500 -0.321 0.000 2.200 118 R HA 0.124 4.463 4.340 -0.003 0.000 0.208 118 R C 0.206 176.059 176.300 -0.746 0.000 1.033 118 R CA 0.738 56.521 56.100 -0.529 0.000 1.000 118 R CB 0.089 30.003 30.300 -0.642 0.000 0.906 118 R HN 0.412 8.682 8.270 -0.000 0.000 0.462 119 H N -0.141 118.871 119.070 -0.096 0.000 2.624 119 H HA 0.174 4.728 4.556 -0.003 0.000 0.233 119 H C -1.906 173.436 175.328 0.023 0.000 1.376 119 H CA -1.742 54.281 56.048 -0.042 0.000 1.137 119 H CB 0.943 30.672 29.762 -0.055 0.000 1.867 119 H HN 0.066 8.346 8.280 -0.000 0.000 0.547 120 P HA -0.158 4.262 4.420 -0.000 0.000 0.216 120 P C 1.778 179.130 177.300 0.087 0.000 1.150 120 P CA 1.461 64.564 63.100 0.006 0.000 0.843 120 P CB 0.030 31.668 31.700 -0.103 0.000 0.787 121 G N -0.120 108.729 108.800 0.083 0.000 2.422 121 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.218 121 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.218 121 G C 1.430 176.419 174.900 0.148 0.000 1.140 121 G CA 0.438 45.595 45.100 0.096 0.000 0.775 121 G HN 0.267 8.557 8.290 -0.000 0.000 0.545 122 N N -0.653 118.165 118.700 0.197 0.000 2.235 122 N HA 0.148 4.887 4.740 -0.003 0.000 0.209 122 N C -0.739 174.977 175.510 0.344 0.000 1.122 122 N CA -0.163 53.032 53.050 0.242 0.000 0.845 122 N CB 0.642 39.196 38.487 0.111 0.000 1.004 122 N HN 0.220 8.600 8.380 -0.000 0.000 0.499 123 F N 0.813 120.827 119.950 0.106 0.000 2.576 123 F HA 0.436 4.961 4.527 -0.003 0.000 0.365 123 F C 0.865 176.734 175.800 0.116 0.000 1.506 123 F CA -0.995 57.074 58.000 0.116 0.000 1.113 123 F CB 0.111 39.194 39.000 0.138 0.000 1.293 123 F HN -0.183 8.117 8.300 -0.000 0.000 0.540 124 G N 0.402 109.220 108.800 0.031 0.000 2.553 124 G HA2 0.377 4.335 3.960 -0.003 0.000 0.278 124 G HA3 0.377 4.335 3.960 -0.003 0.000 0.278 124 G C 1.094 175.922 174.900 -0.121 0.000 1.349 124 G CA 0.004 45.100 45.100 -0.006 0.000 1.037 124 G HN 0.483 8.773 8.290 -0.000 0.000 0.508 125 A N -0.494 122.281 122.820 -0.076 0.000 1.883 125 A HA -0.114 4.205 4.320 -0.003 0.000 0.217 125 A C 2.030 179.531 177.584 -0.138 0.000 1.186 125 A CA 2.358 54.332 52.037 -0.106 0.000 0.624 125 A CB -0.595 18.372 19.000 -0.055 0.000 0.822 125 A HN 0.539 8.689 8.150 -0.000 0.000 0.444 126 D N -0.068 120.272 120.400 -0.099 0.000 2.117 126 D HA -0.053 4.586 4.640 -0.003 0.000 0.197 126 D C 2.231 178.455 176.300 -0.126 0.000 0.987 126 D CA 1.562 55.507 54.000 -0.092 0.000 0.829 126 D CB -0.483 40.284 40.800 -0.055 0.000 0.961 126 D HN 0.442 8.812 8.370 -0.000 0.000 0.460 127 A N 0.718 123.451 122.820 -0.146 0.000 1.898 127 A HA -0.220 4.098 4.320 -0.003 0.000 0.216 127 A C 2.148 179.504 177.584 -0.380 0.000 1.181 127 A CA 1.720 53.665 52.037 -0.153 0.000 0.620 127 A CB -0.671 18.305 19.000 -0.041 0.000 0.819 127 A HN 0.247 8.397 8.150 -0.000 0.000 0.442 128 Q N -0.576 118.794 119.800 -0.716 0.000 2.119 128 Q HA -0.092 4.246 4.340 -0.003 0.000 0.201 128 Q C 2.020 177.841 176.000 -0.299 0.000 0.972 128 Q CA 1.557 56.828 55.803 -0.887 0.000 0.847 128 Q CB -0.516 27.753 28.738 -0.783 0.000 0.903 128 Q HN 0.567 8.837 8.270 -0.000 0.000 0.433 129 G N 0.253 108.925 108.800 -0.213 0.000 2.418 129 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.217 129 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.217 129 G C 1.433 176.269 174.900 -0.107 0.000 1.158 129 G CA 0.840 45.867 45.100 -0.121 0.000 0.771 129 G HN 0.493 8.783 8.290 -0.000 0.000 0.545 130 A N 0.215 122.964 122.820 -0.120 0.000 1.898 130 A HA 0.057 4.375 4.320 -0.003 0.000 0.216 130 A C 2.304 179.827 177.584 -0.102 0.000 1.181 130 A CA 2.172 54.129 52.037 -0.133 0.000 0.620 130 A CB -0.346 18.585 19.000 -0.115 0.000 0.819 130 A HN 0.395 8.545 8.150 -0.000 0.000 0.442 131 M N 0.625 120.227 119.600 0.003 0.000 2.132 131 M HA -0.117 4.361 4.480 -0.003 0.000 0.263 131 M C 1.679 178.029 176.300 0.084 0.000 1.065 131 M CA 2.236 57.605 55.300 0.116 0.000 1.122 131 M CB -0.817 32.011 32.600 0.380 0.000 1.365 131 M HN 0.491 8.781 8.290 -0.000 0.000 0.411 132 N N 0.055 118.793 118.700 0.064 0.000 2.120 132 N HA -0.216 4.522 4.740 -0.003 0.000 0.188 132 N C 1.724 177.248 175.510 0.024 0.000 1.024 132 N CA 1.814 54.903 53.050 0.064 0.000 0.852 132 N CB -0.234 38.276 38.487 0.039 0.000 1.003 132 N HN 0.502 8.882 8.380 -0.000 0.000 0.424 133 K N -0.476 119.900 120.400 -0.041 0.000 2.097 133 K HA -0.031 4.287 4.320 -0.003 0.000 0.206 133 K C 1.839 178.391 176.600 -0.080 0.000 1.049 133 K CA 1.183 57.423 56.287 -0.078 0.000 0.933 133 K CB -0.243 32.167 32.500 -0.149 0.000 0.717 133 K HN 0.272 8.522 8.250 -0.000 0.000 0.442 134 A N 1.023 123.770 122.820 -0.122 0.000 1.898 134 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 134 A C 2.045 179.712 177.584 0.138 0.000 1.181 134 A CA 1.160 53.157 52.037 -0.067 0.000 0.620 134 A CB -0.519 18.423 19.000 -0.097 0.000 0.819 134 A HN 0.290 8.440 8.150 -0.000 0.000 0.442 135 L N -0.752 120.557 121.223 0.143 0.000 2.141 135 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 135 L C 2.511 179.553 176.870 0.286 0.000 1.094 135 L CA 1.277 56.290 54.840 0.288 0.000 0.763 135 L CB -0.570 41.638 42.059 0.248 0.000 0.908 135 L HN 0.469 8.699 8.230 -0.000 0.000 0.437 136 E N 0.107 120.391 120.200 0.140 0.000 2.106 136 E HA -0.239 4.109 4.350 -0.003 0.000 0.192 136 E C 2.107 178.739 176.600 0.054 0.000 0.984 136 E CA 0.954 57.394 56.400 0.067 0.000 0.806 136 E CB -0.097 29.620 29.700 0.027 0.000 0.750 136 E HN 0.265 8.625 8.360 -0.000 0.000 0.458 137 L N 0.436 121.722 121.223 0.106 0.000 2.017 137 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 137 L C 2.114 179.092 176.870 0.180 0.000 1.073 137 L CA 1.749 56.673 54.840 0.141 0.000 0.745 137 L CB -0.627 41.556 42.059 0.207 0.000 0.894 137 L HN 0.271 8.501 8.230 -0.000 0.000 0.432 138 W N 0.918 122.238 121.300 0.033 0.000 2.355 138 W HA -0.190 4.470 4.660 -0.000 0.000 0.309 138 W C 2.526 178.969 176.519 -0.126 0.000 1.206 138 W CA 1.982 59.263 57.345 -0.107 0.000 1.284 138 W CB -0.313 29.067 29.460 -0.134 0.000 1.145 138 W HN 0.022 8.202 8.180 -0.000 0.000 0.502 139 R N 0.406 120.614 120.500 -0.486 0.000 2.096 139 R HA -0.158 4.181 4.340 -0.003 0.000 0.235 139 R C 2.337 178.368 176.300 -0.448 0.000 1.127 139 R CA 1.723 57.389 56.100 -0.724 0.000 0.968 139 R CB -0.632 29.404 30.300 -0.440 0.000 0.861 139 R HN 0.254 8.524 8.270 -0.000 0.000 0.440 140 K N 0.917 121.177 120.400 -0.233 0.000 2.026 140 K HA -0.170 4.149 4.320 -0.003 0.000 0.208 140 K C 1.222 177.728 176.600 -0.156 0.000 1.048 140 K CA 1.939 58.134 56.287 -0.154 0.000 0.929 140 K CB 0.056 32.517 32.500 -0.064 0.000 0.713 140 K HN 0.003 8.253 8.250 -0.000 0.000 0.439 141 D N 0.782 121.109 120.400 -0.123 0.000 2.144 141 D HA -0.112 4.527 4.640 -0.003 0.000 0.200 141 D C 1.930 178.122 176.300 -0.179 0.000 0.978 141 D CA 0.681 54.640 54.000 -0.070 0.000 0.833 141 D CB -0.011 40.852 40.800 0.104 0.000 0.961 141 D HN 0.197 8.567 8.370 -0.000 0.000 0.470 142 I N 1.167 121.504 120.570 -0.388 0.000 2.226 142 I HA -0.186 3.982 4.170 -0.003 0.000 0.245 142 I C 2.345 178.139 176.117 -0.539 0.000 1.100 142 I CA 0.657 61.648 61.300 -0.516 0.000 1.374 142 I CB -0.913 36.556 38.000 -0.885 0.000 1.057 142 I HN -0.110 8.100 8.210 -0.000 0.000 0.413 143 A N 0.800 123.333 122.820 -0.478 0.000 1.902 143 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 143 A C 2.562 180.083 177.584 -0.105 0.000 1.181 143 A CA 1.885 53.732 52.037 -0.316 0.000 0.623 143 A CB -0.681 18.175 19.000 -0.240 0.000 0.818 143 A HN 0.418 8.568 8.150 -0.000 0.000 0.443 144 A N -0.347 122.417 122.820 -0.094 0.000 1.902 144 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 144 A C 2.076 179.673 177.584 0.022 0.000 1.181 144 A CA 2.282 54.303 52.037 -0.026 0.000 0.623 144 A CB -0.363 18.621 19.000 -0.025 0.000 0.818 144 A HN 0.430 8.580 8.150 -0.000 0.000 0.443 145 K N -1.243 119.169 120.400 0.020 0.000 2.097 145 K HA -0.101 4.217 4.320 -0.003 0.000 0.205 145 K C 1.702 178.420 176.600 0.198 0.000 1.050 145 K CA 1.237 57.575 56.287 0.085 0.000 0.938 145 K CB -0.592 31.950 32.500 0.071 0.000 0.718 145 K HN 0.424 8.674 8.250 -0.000 0.000 0.442 146 Y N 1.353 121.664 120.300 0.019 0.000 2.114 146 Y HA -0.222 4.326 4.550 -0.004 0.000 0.282 146 Y C 2.233 178.167 175.900 0.056 0.000 1.165 146 Y CA 1.565 59.713 58.100 0.080 0.000 1.148 146 Y CB -0.675 37.836 38.460 0.085 0.000 0.972 146 Y HN 0.154 8.434 8.280 -0.000 0.000 0.504 147 K N 0.457 120.963 120.400 0.177 0.000 2.057 147 K HA -0.215 4.103 4.320 -0.003 0.000 0.207 147 K C 1.874 178.511 176.600 0.062 0.000 1.049 147 K CA 1.872 58.205 56.287 0.076 0.000 0.931 147 K CB -0.142 32.379 32.500 0.035 0.000 0.714 147 K HN 0.366 8.616 8.250 -0.000 0.000 0.440 148 E N 0.367 120.608 120.200 0.067 0.000 2.153 148 E HA -0.161 4.187 4.350 -0.003 0.000 0.194 148 E C 1.841 178.470 176.600 0.049 0.000 0.988 148 E CA 1.029 57.459 56.400 0.049 0.000 0.811 148 E CB 0.010 29.739 29.700 0.049 0.000 0.746 148 E HN 0.329 8.689 8.360 -0.000 0.000 0.466 149 L N -0.793 120.472 121.223 0.070 0.000 2.492 149 L HA 0.093 4.431 4.340 -0.003 0.000 0.223 149 L C 1.397 178.287 176.870 0.034 0.000 1.132 149 L CA 0.491 55.360 54.840 0.048 0.000 0.850 149 L CB 0.112 42.204 42.059 0.055 0.000 0.966 149 L HN 0.321 8.551 8.230 -0.000 0.000 0.454 150 G N -1.235 107.594 108.800 0.048 0.000 2.144 150 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.218 150 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.218 150 G C 0.310 175.252 174.900 0.071 0.000 0.988 150 G CA 0.287 45.410 45.100 0.038 0.000 0.659 150 G HN 0.299 8.589 8.290 -0.000 0.000 0.522 151 Y N 0.060 120.301 120.300 -0.100 0.000 2.447 151 Y HA 0.344 4.894 4.550 0.001 0.000 0.286 151 Y C 1.751 177.592 175.900 -0.098 0.000 1.153 151 Y CA 1.629 59.633 58.100 -0.161 0.000 1.241 151 Y CB 0.063 38.311 38.460 -0.353 0.000 1.284 151 Y HN 0.364 8.644 8.280 -0.000 0.000 0.520 152 Q N 1.556 121.289 119.800 -0.111 0.000 2.405 152 Q HA -0.151 4.187 4.340 -0.003 0.000 0.265 152 Q C -0.116 175.650 176.000 -0.389 0.000 1.096 152 Q CA 0.820 56.553 55.803 -0.116 0.000 0.982 152 Q CB -1.608 27.084 28.738 -0.076 0.000 1.426 152 Q HN 0.686 8.956 8.270 -0.000 0.000 0.527 153 G N 0.000 108.145 108.800 -1.092 0.000 5.446 153 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 153 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 153 G CA 0.000 44.459 45.100 -1.068 0.000 0.502 153 G HN 0.000 8.290 8.290 -0.000 0.000 0.925