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 1moc_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKTGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR 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 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.009 0.000 1.302 1 V N 1.807 121.719 119.914 -0.004 0.000 2.610 1 V HA 0.414 4.533 4.120 -0.001 0.000 0.298 1 V C -0.966 175.118 176.094 -0.016 0.000 1.067 1 V CA -0.501 61.809 62.300 0.017 0.000 0.894 1 V CB 1.968 33.806 31.823 0.026 0.000 1.015 1 V HN 0.730 8.920 8.190 -0.000 0.000 0.432 2 L N 4.244 125.443 121.223 -0.041 0.000 2.380 2 L HA 0.442 4.781 4.340 -0.001 0.000 0.273 2 L C 1.069 177.886 176.870 -0.089 0.000 1.138 2 L CA 0.858 55.553 54.840 -0.242 0.000 0.832 2 L CB 1.570 43.123 42.059 -0.843 0.000 1.124 2 L HN 0.918 9.148 8.230 -0.000 0.000 0.454 3 S N 1.260 116.901 115.700 -0.098 0.000 2.608 3 S HA 0.097 4.566 4.470 -0.001 0.000 0.261 3 S C 0.988 175.645 174.600 0.095 0.000 1.314 3 S CA -0.244 57.964 58.200 0.014 0.000 0.992 3 S CB 0.888 64.081 63.200 -0.012 0.000 0.935 3 S HN 0.659 8.969 8.310 -0.000 0.000 0.564 4 E N 1.492 121.789 120.200 0.161 0.000 2.153 4 E HA -0.012 4.337 4.350 -0.001 0.000 0.194 4 E C 1.928 178.620 176.600 0.153 0.000 0.988 4 E CA 1.730 58.265 56.400 0.225 0.000 0.811 4 E CB -1.075 28.712 29.700 0.145 0.000 0.746 4 E HN 0.850 9.210 8.360 -0.000 0.000 0.466 5 G N 0.065 108.905 108.800 0.067 0.000 2.422 5 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.218 5 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.218 5 G C 1.375 176.280 174.900 0.008 0.000 1.140 5 G CA 0.680 45.800 45.100 0.034 0.000 0.775 5 G HN 0.339 8.629 8.290 -0.000 0.000 0.545 6 E N -0.441 119.725 120.200 -0.056 0.000 2.072 6 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 6 E C 2.155 178.667 176.600 -0.146 0.000 0.982 6 E CA 0.569 56.877 56.400 -0.153 0.000 0.803 6 E CB -0.179 29.349 29.700 -0.287 0.000 0.755 6 E HN 0.691 9.051 8.360 -0.000 0.000 0.453 7 W N 1.708 123.016 121.300 0.015 0.000 2.363 7 W HA -0.158 4.501 4.660 -0.001 0.000 0.296 7 W C 2.466 179.007 176.519 0.037 0.000 1.212 7 W CA 0.617 57.973 57.345 0.018 0.000 1.260 7 W CB 0.039 29.506 29.460 0.012 0.000 1.131 7 W HN 0.112 8.292 8.180 -0.000 0.000 0.530 8 Q N 0.196 120.141 119.800 0.242 0.000 2.061 8 Q HA -0.226 4.113 4.340 -0.001 0.000 0.204 8 Q C 2.200 178.296 176.000 0.159 0.000 0.984 8 Q CA 1.648 57.552 55.803 0.168 0.000 0.846 8 Q CB -0.761 28.034 28.738 0.094 0.000 0.902 8 Q HN 0.403 8.673 8.270 -0.000 0.000 0.421 9 L N -0.031 121.257 121.223 0.109 0.000 2.131 9 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 9 L C 2.324 179.310 176.870 0.193 0.000 1.092 9 L CA 0.652 55.566 54.840 0.125 0.000 0.759 9 L CB -0.324 41.767 42.059 0.054 0.000 0.903 9 L HN 0.091 8.321 8.230 -0.000 0.000 0.435 10 V N -0.187 119.830 119.914 0.172 0.000 2.407 10 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 10 V C 2.157 178.408 176.094 0.263 0.000 1.041 10 V CA 1.342 63.764 62.300 0.204 0.000 1.040 10 V CB -0.167 31.744 31.823 0.146 0.000 0.671 10 V HN 0.348 8.538 8.190 -0.000 0.000 0.455 11 L N -0.695 120.690 121.223 0.270 0.000 2.478 11 L HA -0.060 4.279 4.340 -0.001 0.000 0.223 11 L C 2.374 179.397 176.870 0.255 0.000 1.140 11 L CA 0.869 55.861 54.840 0.255 0.000 0.842 11 L CB -0.587 41.597 42.059 0.208 0.000 0.953 11 L HN 0.439 8.669 8.230 -0.000 0.000 0.452 12 H N -0.535 118.616 119.070 0.135 0.000 2.343 12 H HA -0.091 4.464 4.556 -0.001 0.000 0.303 12 H C 2.080 177.444 175.328 0.059 0.000 1.068 12 H CA 1.599 57.700 56.048 0.087 0.000 1.359 12 H CB 0.108 29.917 29.762 0.079 0.000 1.402 12 H HN 0.008 8.288 8.280 -0.000 0.000 0.515 13 V N 0.392 120.346 119.914 0.067 0.000 2.667 13 V HA -0.143 3.977 4.120 -0.001 0.000 0.252 13 V C 2.019 178.017 176.094 -0.160 0.000 1.065 13 V CA 1.463 63.704 62.300 -0.098 0.000 1.083 13 V CB -0.533 31.353 31.823 0.106 0.000 0.692 13 V HN 0.668 8.858 8.190 -0.000 0.000 0.468 14 W N 0.313 121.521 121.300 -0.154 0.000 2.402 14 W HA -0.132 4.527 4.660 -0.001 0.000 0.286 14 W C 2.279 178.674 176.519 -0.208 0.000 1.221 14 W CA 1.368 58.608 57.345 -0.174 0.000 1.257 14 W CB -0.178 29.240 29.460 -0.071 0.000 1.120 14 W HN 0.412 8.591 8.180 -0.000 0.000 0.551 15 A N 0.883 123.670 122.820 -0.054 0.000 1.978 15 A HA -0.227 4.093 4.320 -0.001 0.000 0.220 15 A C 1.979 179.398 177.584 -0.275 0.000 1.170 15 A CA 1.635 53.597 52.037 -0.125 0.000 0.636 15 A CB -0.549 18.405 19.000 -0.078 0.000 0.810 15 A HN 0.083 8.233 8.150 -0.000 0.000 0.448 16 K N -0.259 119.900 120.400 -0.402 0.000 2.031 16 K HA -0.019 4.300 4.320 -0.001 0.000 0.205 16 K C 1.976 178.249 176.600 -0.544 0.000 1.049 16 K CA 1.229 57.251 56.287 -0.441 0.000 0.939 16 K CB -1.221 30.896 32.500 -0.639 0.000 0.717 16 K HN 0.325 8.575 8.250 -0.000 0.000 0.438 17 V N 2.257 121.637 119.914 -0.890 0.000 2.324 17 V HA -0.242 3.878 4.120 -0.001 0.000 0.250 17 V C 2.063 177.632 176.094 -0.874 0.000 1.060 17 V CA 1.820 63.336 62.300 -1.308 0.000 1.042 17 V CB -0.513 30.335 31.823 -1.626 0.000 0.650 17 V HN 0.402 8.592 8.190 -0.000 0.000 0.450 18 E N -0.217 119.584 120.200 -0.665 0.000 2.401 18 E HA -0.115 4.235 4.350 -0.001 0.000 0.199 18 E C 2.155 178.634 176.600 -0.202 0.000 1.023 18 E CA 0.824 57.000 56.400 -0.372 0.000 0.859 18 E CB -0.208 29.352 29.700 -0.233 0.000 0.780 18 E HN 0.649 9.009 8.360 -0.000 0.000 0.523 19 A N 1.171 123.885 122.820 -0.176 0.000 2.066 19 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 19 A C 1.013 178.581 177.584 -0.028 0.000 1.157 19 A CA 0.961 52.954 52.037 -0.074 0.000 0.670 19 A CB 0.310 19.285 19.000 -0.041 0.000 0.804 19 A HN 0.078 8.228 8.150 -0.000 0.000 0.453 20 D N -1.157 119.244 120.400 0.002 0.000 2.621 20 D HA 0.338 4.977 4.640 -0.001 0.000 0.274 20 D C 0.674 177.036 176.300 0.104 0.000 1.215 20 D CA -0.247 53.795 54.000 0.072 0.000 0.810 20 D CB 0.507 41.380 40.800 0.122 0.000 1.248 20 D HN -0.111 8.259 8.370 -0.000 0.000 0.517 21 V N 1.584 121.490 119.914 -0.013 0.000 2.358 21 V HA -0.135 3.984 4.120 -0.001 0.000 0.246 21 V C 2.550 178.655 176.094 0.018 0.000 1.047 21 V CA 2.078 64.356 62.300 -0.037 0.000 1.035 21 V CB -0.594 31.198 31.823 -0.052 0.000 0.658 21 V HN 0.549 8.739 8.190 -0.000 0.000 0.452 22 A N 0.558 123.385 122.820 0.011 0.000 1.933 22 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 22 A C 2.392 179.968 177.584 -0.013 0.000 1.175 22 A CA 1.865 53.902 52.037 0.001 0.000 0.628 22 A CB -1.086 17.910 19.000 -0.007 0.000 0.814 22 A HN 0.520 8.670 8.150 -0.000 0.000 0.444 23 G N -1.232 107.557 108.800 -0.019 0.000 2.402 23 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.216 23 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.216 23 G C 1.364 176.190 174.900 -0.123 0.000 1.162 23 G CA 1.182 46.230 45.100 -0.087 0.000 0.777 23 G HN 0.669 8.959 8.290 -0.000 0.000 0.539 24 H N 0.279 119.294 119.070 -0.093 0.000 2.387 24 H HA 0.044 4.599 4.556 -0.001 0.000 0.299 24 H C 2.793 178.072 175.328 -0.082 0.000 1.090 24 H CA 1.202 57.191 56.048 -0.098 0.000 1.332 24 H CB -0.367 29.302 29.762 -0.154 0.000 1.386 24 H HN 0.351 8.631 8.280 -0.000 0.000 0.516 25 G N 0.111 108.940 108.800 0.049 0.000 2.446 25 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.217 25 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.217 25 G C 1.586 176.458 174.900 -0.046 0.000 1.168 25 G CA 0.789 45.895 45.100 0.010 0.000 0.771 25 G HN 0.387 8.677 8.290 -0.000 0.000 0.551 26 Q N -0.144 119.616 119.800 -0.066 0.000 2.030 26 Q HA -0.132 4.207 4.340 -0.001 0.000 0.204 26 Q C 2.362 178.295 176.000 -0.111 0.000 0.986 26 Q CA 1.648 57.391 55.803 -0.101 0.000 0.843 26 Q CB -0.098 28.582 28.738 -0.097 0.000 0.904 26 Q HN 0.344 8.614 8.270 -0.000 0.000 0.420 27 D N 0.255 120.595 120.400 -0.100 0.000 2.106 27 D HA -0.185 4.454 4.640 -0.001 0.000 0.191 27 D C 1.795 178.047 176.300 -0.080 0.000 0.997 27 D CA 1.167 55.112 54.000 -0.092 0.000 0.834 27 D CB -0.268 40.469 40.800 -0.104 0.000 0.956 27 D HN 0.262 8.632 8.370 -0.000 0.000 0.448 28 I N 0.328 120.864 120.570 -0.056 0.000 2.208 28 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 28 I C 2.399 178.415 176.117 -0.169 0.000 1.097 28 I CA 0.745 62.015 61.300 -0.049 0.000 1.363 28 I CB -0.135 37.871 38.000 0.011 0.000 1.051 28 I HN 0.019 8.229 8.210 -0.000 0.000 0.413 29 L N 0.074 121.137 121.223 -0.267 0.000 2.109 29 L HA -0.179 4.160 4.340 -0.001 0.000 0.207 29 L C 2.497 178.923 176.870 -0.741 0.000 1.086 29 L CA 1.322 55.793 54.840 -0.616 0.000 0.760 29 L CB -0.327 41.410 42.059 -0.536 0.000 0.910 29 L HN 0.216 8.446 8.230 -0.000 0.000 0.437 30 I N -0.571 119.806 120.570 -0.323 0.000 2.252 30 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 30 I C 2.791 178.820 176.117 -0.146 0.000 1.102 30 I CA 0.677 61.893 61.300 -0.140 0.000 1.385 30 I CB -0.250 37.700 38.000 -0.083 0.000 1.064 30 I HN 0.226 8.436 8.210 -0.000 0.000 0.414 31 R N 1.481 121.883 120.500 -0.163 0.000 2.096 31 R HA -0.218 4.121 4.340 -0.001 0.000 0.240 31 R C 2.114 178.335 176.300 -0.132 0.000 1.139 31 R CA 1.902 57.912 56.100 -0.149 0.000 0.952 31 R CB -1.221 29.019 30.300 -0.099 0.000 0.854 31 R HN 0.325 8.595 8.270 -0.000 0.000 0.436 32 L N -0.190 120.925 121.223 -0.179 0.000 2.017 32 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 32 L C 1.975 178.850 176.870 0.009 0.000 1.073 32 L CA 1.777 56.559 54.840 -0.098 0.000 0.745 32 L CB -0.664 41.263 42.059 -0.219 0.000 0.894 32 L HN 0.103 8.333 8.230 -0.000 0.000 0.432 33 F N 0.119 120.065 119.950 -0.007 0.000 2.293 33 F HA -0.073 4.453 4.527 -0.002 0.000 0.300 33 F C 2.361 178.120 175.800 -0.069 0.000 1.086 33 F CA 0.923 58.909 58.000 -0.024 0.000 1.375 33 F CB -1.008 37.969 39.000 -0.038 0.000 1.045 33 F HN 0.097 8.397 8.300 -0.000 0.000 0.516 34 K N -0.325 120.115 120.400 0.068 0.000 2.116 34 K HA -0.035 4.285 4.320 -0.001 0.000 0.203 34 K C 2.199 178.723 176.600 -0.125 0.000 1.052 34 K CA 1.347 57.614 56.287 -0.033 0.000 0.952 34 K CB -0.293 32.160 32.500 -0.078 0.000 0.729 34 K HN 0.110 8.360 8.250 -0.000 0.000 0.446 35 S N -0.144 115.440 115.700 -0.194 0.000 2.395 35 S HA -0.028 4.441 4.470 -0.001 0.000 0.225 35 S C 0.452 174.596 174.600 -0.758 0.000 1.027 35 S CA 0.680 58.608 58.200 -0.453 0.000 0.965 35 S CB 0.015 62.937 63.200 -0.463 0.000 0.812 35 S HN 0.319 8.629 8.310 -0.000 0.000 0.482 36 H N 0.005 118.958 119.070 -0.194 0.000 2.761 36 H HA 0.241 4.796 4.556 -0.001 0.000 0.263 36 H C -2.416 172.865 175.328 -0.078 0.000 1.292 36 H CA -1.609 54.281 56.048 -0.263 0.000 1.540 36 H CB 1.170 30.572 29.762 -0.600 0.000 1.569 36 H HN 0.151 8.431 8.280 -0.000 0.000 0.510 37 P HA -0.166 4.254 4.420 -0.000 0.000 0.220 37 P C 1.667 179.009 177.300 0.071 0.000 1.148 37 P CA 0.976 64.110 63.100 0.056 0.000 0.803 37 P CB 0.413 32.118 31.700 0.009 0.000 0.782 38 E N 0.294 120.538 120.200 0.073 0.000 2.267 38 E HA -0.174 4.176 4.350 -0.001 0.000 0.197 38 E C 1.314 177.974 176.600 0.101 0.000 0.998 38 E CA 1.929 58.393 56.400 0.107 0.000 0.830 38 E CB -1.635 28.166 29.700 0.167 0.000 0.751 38 E HN 0.327 8.687 8.360 -0.000 0.000 0.491 39 T N -0.662 113.919 114.554 0.044 0.000 3.035 39 T HA -0.053 4.296 4.350 -0.001 0.000 0.268 39 T C 1.871 176.787 174.700 0.360 0.000 1.109 39 T CA 0.715 62.868 62.100 0.088 0.000 1.119 39 T CB -0.252 68.681 68.868 0.109 0.000 0.900 39 T HN 0.145 8.385 8.240 -0.000 0.000 0.503 40 L N 0.976 122.302 121.223 0.172 0.000 2.376 40 L HA 0.252 4.591 4.340 -0.001 0.000 0.219 40 L C 2.211 179.115 176.870 0.056 0.000 1.133 40 L CA 1.372 56.137 54.840 -0.126 0.000 0.816 40 L CB -0.546 41.248 42.059 -0.442 0.000 0.933 40 L HN 0.226 8.456 8.230 -0.000 0.000 0.449 41 E N -0.794 119.467 120.200 0.101 0.000 2.274 41 E HA -0.129 4.221 4.350 -0.001 0.000 0.194 41 E C 1.592 178.239 176.600 0.078 0.000 0.996 41 E CA 0.397 56.848 56.400 0.084 0.000 0.840 41 E CB 0.118 29.878 29.700 0.100 0.000 0.772 41 E HN 0.357 8.717 8.360 -0.000 0.000 0.491 42 K N 0.095 120.562 120.400 0.111 0.000 2.439 42 K HA -0.025 4.294 4.320 -0.001 0.000 0.197 42 K C -0.207 176.195 176.600 -0.330 0.000 1.041 42 K CA 0.485 56.729 56.287 -0.071 0.000 0.970 42 K CB 0.103 32.563 32.500 -0.067 0.000 0.773 42 K HN 0.074 8.324 8.250 -0.000 0.000 0.479 43 F N 1.031 120.905 119.950 -0.127 0.000 2.313 43 F HA 0.114 4.640 4.527 -0.001 0.000 0.369 43 F C 0.983 176.575 175.800 -0.346 0.000 1.109 43 F CA -0.711 57.090 58.000 -0.332 0.000 1.132 43 F CB 1.139 39.781 39.000 -0.596 0.000 1.291 43 F HN -0.142 8.158 8.300 -0.000 0.000 0.496 44 D N 1.061 121.373 120.400 -0.146 0.000 2.264 44 D HA -0.084 4.555 4.640 -0.001 0.000 0.208 44 D C 2.261 178.503 176.300 -0.098 0.000 0.966 44 D CA 1.067 55.013 54.000 -0.090 0.000 0.864 44 D CB 0.134 40.893 40.800 -0.068 0.000 0.933 44 D HN 0.400 8.770 8.370 -0.000 0.000 0.499 45 R N -0.528 119.844 120.500 -0.212 0.000 2.075 45 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 45 R C 0.187 176.463 176.300 -0.039 0.000 1.126 45 R CA 1.006 57.011 56.100 -0.158 0.000 0.963 45 R CB 0.104 30.282 30.300 -0.203 0.000 0.858 45 R HN 0.238 8.508 8.270 -0.000 0.000 0.435 46 F N -2.248 117.802 119.950 0.167 0.000 2.541 46 F HA 0.452 4.978 4.527 -0.002 0.000 0.368 46 F C 0.347 176.093 175.800 -0.090 0.000 1.530 46 F CA -1.266 56.787 58.000 0.089 0.000 1.102 46 F CB -0.089 38.891 39.000 -0.033 0.000 1.382 46 F HN -0.309 7.991 8.300 -0.000 0.000 0.541 47 K N 0.637 121.099 120.400 0.102 0.000 2.057 47 K HA -0.158 4.161 4.320 -0.001 0.000 0.206 47 K C 2.237 178.839 176.600 0.003 0.000 1.050 47 K CA 1.777 58.084 56.287 0.033 0.000 0.935 47 K CB -0.220 32.320 32.500 0.066 0.000 0.715 47 K HN 0.648 8.898 8.250 -0.000 0.000 0.439 48 H N 0.470 119.548 119.070 0.013 0.000 2.521 48 H HA -0.037 4.518 4.556 -0.001 0.000 0.286 48 H C 0.217 175.552 175.328 0.011 0.000 1.034 48 H CA 0.245 56.300 56.048 0.012 0.000 1.278 48 H CB -1.145 28.627 29.762 0.017 0.000 1.386 48 H HN 0.089 8.369 8.280 -0.000 0.000 0.567 49 L N 1.885 122.725 121.223 -0.638 0.000 2.584 49 L HA -0.038 4.301 4.340 -0.001 0.000 0.272 49 L C 1.322 178.080 176.870 -0.187 0.000 1.195 49 L CA 0.281 54.887 54.840 -0.390 0.000 0.920 49 L CB 0.482 42.353 42.059 -0.313 0.000 1.173 49 L HN 0.122 8.352 8.230 -0.000 0.000 0.489 50 K N 0.960 121.290 120.400 -0.117 0.000 2.202 50 K HA 0.046 4.365 4.320 -0.001 0.000 0.201 50 K C 0.733 177.299 176.600 -0.057 0.000 1.051 50 K CA 0.770 57.017 56.287 -0.066 0.000 0.977 50 K CB 0.327 32.807 32.500 -0.034 0.000 0.792 50 K HN 0.811 9.061 8.250 -0.000 0.000 0.469 51 T N -2.756 111.763 114.554 -0.058 0.000 2.916 51 T HA 0.249 4.598 4.350 -0.001 0.000 0.292 51 T C 0.739 175.408 174.700 -0.050 0.000 1.064 51 T CA -0.910 61.162 62.100 -0.047 0.000 1.011 51 T CB 2.173 71.019 68.868 -0.036 0.000 1.152 51 T HN -0.013 8.227 8.240 -0.000 0.000 0.510 52 E N 0.455 120.630 120.200 -0.042 0.000 2.097 52 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 52 E C 2.293 178.864 176.600 -0.049 0.000 1.000 52 E CA 1.515 57.889 56.400 -0.042 0.000 0.804 52 E CB -0.412 29.263 29.700 -0.041 0.000 0.740 52 E HN 0.792 9.152 8.360 -0.000 0.000 0.454 53 A N 0.953 123.747 122.820 -0.044 0.000 1.940 53 A HA -0.242 4.077 4.320 -0.001 0.000 0.219 53 A C 1.892 179.446 177.584 -0.049 0.000 1.176 53 A CA 1.639 53.651 52.037 -0.043 0.000 0.631 53 A CB -0.442 18.538 19.000 -0.034 0.000 0.814 53 A HN 0.264 8.414 8.150 -0.000 0.000 0.446 54 E N -0.847 119.321 120.200 -0.053 0.000 2.077 54 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 54 E C 2.084 178.631 176.600 -0.088 0.000 0.989 54 E CA 1.381 57.744 56.400 -0.062 0.000 0.800 54 E CB -0.230 29.427 29.700 -0.071 0.000 0.746 54 E HN 0.664 9.024 8.360 -0.000 0.000 0.452 55 M N 0.311 119.852 119.600 -0.099 0.000 2.117 55 M HA -0.189 4.291 4.480 -0.001 0.000 0.262 55 M C 2.147 178.375 176.300 -0.120 0.000 1.065 55 M CA 1.432 56.656 55.300 -0.126 0.000 1.114 55 M CB -0.057 32.497 32.600 -0.076 0.000 1.361 55 M HN -0.092 8.198 8.290 -0.000 0.000 0.408 56 K N -0.086 120.262 120.400 -0.087 0.000 2.211 56 K HA -0.027 4.292 4.320 -0.001 0.000 0.203 56 K C 1.635 178.190 176.600 -0.075 0.000 1.050 56 K CA 1.198 57.437 56.287 -0.080 0.000 0.945 56 K CB -0.026 32.436 32.500 -0.065 0.000 0.732 56 K HN 0.281 8.531 8.250 -0.000 0.000 0.451 57 A N 0.435 123.215 122.820 -0.067 0.000 2.275 57 A HA 0.050 4.369 4.320 -0.001 0.000 0.212 57 A C 0.710 178.264 177.584 -0.051 0.000 1.201 57 A CA -0.066 51.941 52.037 -0.050 0.000 0.843 57 A CB 0.178 19.158 19.000 -0.034 0.000 0.873 57 A HN 0.131 8.281 8.150 -0.000 0.000 0.492 58 S N -0.128 115.521 115.700 -0.085 0.000 2.474 58 S HA 0.239 4.708 4.470 -0.001 0.000 0.276 58 S C 0.848 175.398 174.600 -0.083 0.000 1.227 58 S CA -0.258 57.891 58.200 -0.085 0.000 1.050 58 S CB 0.861 63.964 63.200 -0.162 0.000 0.939 58 S HN 0.395 8.705 8.310 -0.000 0.000 0.490 59 E N 3.559 123.742 120.200 -0.027 0.000 2.106 59 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 59 E C 1.099 177.701 176.600 0.003 0.000 0.984 59 E CA 1.436 57.829 56.400 -0.011 0.000 0.806 59 E CB 0.022 29.731 29.700 0.015 0.000 0.750 59 E HN 0.740 9.100 8.360 -0.000 0.000 0.458 60 D N -0.071 120.352 120.400 0.038 0.000 2.097 60 D HA -0.156 4.483 4.640 -0.001 0.000 0.195 60 D C 2.014 178.329 176.300 0.026 0.000 0.989 60 D CA 0.658 54.733 54.000 0.126 0.000 0.827 60 D CB -0.328 40.658 40.800 0.310 0.000 0.966 60 D HN 0.195 8.565 8.370 -0.000 0.000 0.456 61 L N 0.780 121.804 121.223 -0.331 0.000 2.042 61 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 61 L C 2.232 178.960 176.870 -0.237 0.000 1.076 61 L CA 1.618 56.064 54.840 -0.657 0.000 0.749 61 L CB -0.092 41.485 42.059 -0.803 0.000 0.893 61 L HN -0.053 8.177 8.230 -0.000 0.000 0.432 62 K N -0.205 120.109 120.400 -0.143 0.000 2.148 62 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 62 K C 1.982 178.575 176.600 -0.013 0.000 1.050 62 K CA 1.267 57.511 56.287 -0.072 0.000 0.942 62 K CB 0.007 32.472 32.500 -0.058 0.000 0.724 62 K HN 0.281 8.531 8.250 -0.000 0.000 0.446 63 K N -0.098 120.314 120.400 0.021 0.000 2.057 63 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 63 K C 2.102 178.758 176.600 0.093 0.000 1.050 63 K CA 1.721 58.044 56.287 0.060 0.000 0.935 63 K CB -0.277 32.272 32.500 0.081 0.000 0.715 63 K HN 0.178 8.428 8.250 -0.000 0.000 0.439 64 T N 0.997 115.630 114.554 0.132 0.000 2.746 64 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 64 T C 2.058 176.841 174.700 0.139 0.000 1.039 64 T CA 1.583 63.799 62.100 0.193 0.000 1.142 64 T CB -0.574 68.489 68.868 0.325 0.000 0.866 64 T HN 0.502 8.742 8.240 -0.000 0.000 0.444 65 G N 0.871 109.710 108.800 0.065 0.000 2.442 65 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.219 65 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.219 65 G C 1.688 176.626 174.900 0.062 0.000 1.141 65 G CA 0.783 45.906 45.100 0.039 0.000 0.763 65 G HN 0.438 8.728 8.290 -0.000 0.000 0.554 66 V N 0.862 120.810 119.914 0.058 0.000 2.379 66 V HA -0.149 3.970 4.120 -0.001 0.000 0.245 66 V C 3.155 179.301 176.094 0.086 0.000 1.044 66 V CA 2.281 64.617 62.300 0.060 0.000 1.036 66 V CB -0.791 31.060 31.823 0.046 0.000 0.664 66 V HN 0.386 8.576 8.190 -0.000 0.000 0.453 67 T N -0.005 114.611 114.554 0.103 0.000 2.759 67 T HA -0.181 4.169 4.350 -0.001 0.000 0.269 67 T C 1.918 176.697 174.700 0.133 0.000 1.042 67 T CA 1.668 63.840 62.100 0.120 0.000 1.140 67 T CB -0.230 68.724 68.868 0.142 0.000 0.864 67 T HN 0.281 8.521 8.240 -0.000 0.000 0.455 68 V N 1.325 121.326 119.914 0.145 0.000 2.307 68 V HA -0.075 4.045 4.120 -0.001 0.000 0.245 68 V C 2.494 178.666 176.094 0.129 0.000 1.045 68 V CA 1.400 63.788 62.300 0.147 0.000 1.024 68 V CB -0.578 31.340 31.823 0.159 0.000 0.651 68 V HN 0.443 8.633 8.190 -0.000 0.000 0.449 69 L N -0.383 120.927 121.223 0.145 0.000 2.141 69 L HA -0.143 4.196 4.340 -0.001 0.000 0.209 69 L C 2.594 179.605 176.870 0.235 0.000 1.094 69 L CA 1.765 56.736 54.840 0.219 0.000 0.763 69 L CB -0.946 41.206 42.059 0.156 0.000 0.908 69 L HN 0.391 8.621 8.230 -0.000 0.000 0.437 70 T N 0.009 114.653 114.554 0.150 0.000 2.777 70 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 70 T C 2.009 176.771 174.700 0.104 0.000 1.040 70 T CA 1.293 63.472 62.100 0.132 0.000 1.141 70 T CB -0.130 68.795 68.868 0.095 0.000 0.868 70 T HN 0.435 8.675 8.240 -0.000 0.000 0.444 71 A N 1.192 124.061 122.820 0.082 0.000 1.898 71 A HA 0.040 4.359 4.320 -0.001 0.000 0.216 71 A C 2.216 179.782 177.584 -0.030 0.000 1.181 71 A CA 1.089 53.151 52.037 0.042 0.000 0.620 71 A CB -0.717 18.317 19.000 0.057 0.000 0.819 71 A HN 0.400 8.550 8.150 -0.000 0.000 0.442 72 L N 0.126 121.314 121.223 -0.058 0.000 2.093 72 L HA 0.031 4.370 4.340 -0.001 0.000 0.208 72 L C 2.313 178.999 176.870 -0.307 0.000 1.085 72 L CA 2.182 56.876 54.840 -0.243 0.000 0.755 72 L CB -0.979 40.933 42.059 -0.245 0.000 0.904 72 L HN 0.281 8.511 8.230 -0.000 0.000 0.435 73 G N -1.179 107.558 108.800 -0.105 0.000 2.422 73 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.218 73 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.218 73 G C 1.538 176.361 174.900 -0.129 0.000 1.140 73 G CA 0.607 45.606 45.100 -0.168 0.000 0.775 73 G HN 0.598 8.888 8.290 -0.000 0.000 0.545 74 A N 0.183 122.974 122.820 -0.049 0.000 2.066 74 A HA 0.250 4.569 4.320 -0.001 0.000 0.218 74 A C 2.271 179.819 177.584 -0.058 0.000 1.157 74 A CA 0.674 52.691 52.037 -0.032 0.000 0.670 74 A CB -0.175 18.828 19.000 0.005 0.000 0.804 74 A HN 0.377 8.527 8.150 -0.000 0.000 0.453 75 I N -0.705 119.805 120.570 -0.100 0.000 2.480 75 I HA -0.122 4.047 4.170 -0.001 0.000 0.251 75 I C 2.118 178.188 176.117 -0.078 0.000 1.124 75 I CA 0.643 61.905 61.300 -0.064 0.000 1.444 75 I CB -0.081 37.842 38.000 -0.128 0.000 1.098 75 I HN 0.255 8.465 8.210 -0.000 0.000 0.428 76 L N 0.350 121.453 121.223 -0.199 0.000 2.141 76 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 76 L C 2.326 179.068 176.870 -0.213 0.000 1.094 76 L CA 1.277 56.019 54.840 -0.163 0.000 0.763 76 L CB -0.496 41.354 42.059 -0.348 0.000 0.908 76 L HN 0.134 8.364 8.230 -0.000 0.000 0.437 77 K N -0.162 120.124 120.400 -0.191 0.000 2.211 77 K HA -0.117 4.203 4.320 -0.001 0.000 0.203 77 K C 1.925 178.398 176.600 -0.211 0.000 1.050 77 K CA 0.674 56.864 56.287 -0.160 0.000 0.945 77 K CB 0.054 32.505 32.500 -0.082 0.000 0.732 77 K HN 0.076 8.326 8.250 -0.000 0.000 0.451 78 K N 1.058 121.343 120.400 -0.191 0.000 2.280 78 K HA -0.072 4.248 4.320 -0.001 0.000 0.202 78 K C 0.213 176.605 176.600 -0.346 0.000 1.047 78 K CA 0.734 56.920 56.287 -0.169 0.000 0.942 78 K CB -0.115 32.349 32.500 -0.060 0.000 0.739 78 K HN 0.106 8.356 8.250 -0.000 0.000 0.457 79 K N -0.631 119.290 120.400 -0.798 0.000 3.150 79 K HA -0.246 4.074 4.320 -0.001 0.000 0.267 79 K C 0.694 176.661 176.600 -1.055 0.000 1.028 79 K CA 0.261 55.498 56.287 -1.749 0.000 0.753 79 K CB -1.767 29.884 32.500 -1.416 0.000 1.288 79 K HN 0.486 8.736 8.250 -0.000 0.000 0.473 80 G N -0.511 107.910 108.800 -0.631 0.000 2.349 80 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.213 80 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.213 80 G C -0.134 174.191 174.900 -0.958 0.000 1.044 80 G CA 0.103 44.847 45.100 -0.593 0.000 0.633 80 G HN 0.529 8.819 8.290 -0.000 0.000 0.506 81 H N 1.934 120.769 119.070 -0.392 0.000 2.970 81 H HA 0.451 5.006 4.556 -0.001 0.000 0.226 81 H C 1.416 176.629 175.328 -0.191 0.000 1.909 81 H CA 0.626 56.511 56.048 -0.273 0.000 1.388 81 H CB -0.594 29.062 29.762 -0.178 0.000 1.773 81 H HN 0.793 9.073 8.280 -0.000 0.000 0.559 82 H N -0.645 118.435 119.070 0.016 0.000 2.784 82 H HA 0.119 4.674 4.556 -0.002 0.000 0.273 82 H C 0.568 175.920 175.328 0.039 0.000 1.112 82 H CA -0.176 55.888 56.048 0.025 0.000 1.162 82 H CB 0.567 30.343 29.762 0.022 0.000 1.586 82 H HN 0.293 8.573 8.280 -0.000 0.000 0.548 83 E N 2.810 123.149 120.200 0.232 0.000 2.132 83 E HA -0.282 4.067 4.350 -0.001 0.000 0.218 83 E C 2.421 179.098 176.600 0.129 0.000 1.058 83 E CA 2.198 58.705 56.400 0.179 0.000 0.882 83 E CB -0.589 29.171 29.700 0.099 0.000 0.774 83 E HN 0.605 8.965 8.360 -0.000 0.000 0.467 84 A N 0.567 123.447 122.820 0.099 0.000 1.930 84 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 84 A C 1.962 179.592 177.584 0.077 0.000 1.175 84 A CA 1.691 53.772 52.037 0.074 0.000 0.627 84 A CB -0.434 18.599 19.000 0.055 0.000 0.815 84 A HN 0.173 8.323 8.150 -0.000 0.000 0.443 85 E N -0.573 119.682 120.200 0.093 0.000 2.208 85 E HA -0.038 4.311 4.350 -0.001 0.000 0.193 85 E C 1.684 178.329 176.600 0.075 0.000 0.988 85 E CA 0.422 56.869 56.400 0.078 0.000 0.828 85 E CB -0.234 29.511 29.700 0.076 0.000 0.763 85 E HN 0.453 8.813 8.360 -0.000 0.000 0.478 86 L N 0.826 122.097 121.223 0.080 0.000 2.072 86 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 86 L C 1.768 178.674 176.870 0.060 0.000 1.079 86 L CA 1.565 56.436 54.840 0.052 0.000 0.752 86 L CB -0.347 41.723 42.059 0.019 0.000 0.906 86 L HN -0.023 8.207 8.230 -0.000 0.000 0.436 87 K N -0.126 120.313 120.400 0.065 0.000 1.990 87 K HA -0.228 4.091 4.320 -0.001 0.000 0.225 87 K C -0.281 176.356 176.600 0.063 0.000 1.053 87 K CA 2.395 58.718 56.287 0.060 0.000 0.982 87 K CB -1.666 30.866 32.500 0.053 0.000 0.734 87 K HN 0.298 8.548 8.250 -0.000 0.000 0.448 88 P HA -0.219 4.201 4.420 -0.000 0.000 0.216 88 P C 1.490 178.847 177.300 0.095 0.000 1.150 88 P CA 1.319 64.458 63.100 0.064 0.000 0.843 88 P CB -0.069 31.669 31.700 0.063 0.000 0.787 89 L N -0.387 120.899 121.223 0.106 0.000 2.027 89 L HA -0.096 4.243 4.340 -0.001 0.000 0.206 89 L C 2.394 179.368 176.870 0.174 0.000 1.074 89 L CA 2.302 57.221 54.840 0.133 0.000 0.745 89 L CB -1.453 40.655 42.059 0.081 0.000 0.898 89 L HN -0.037 8.193 8.230 -0.000 0.000 0.433 90 A N -0.668 122.237 122.820 0.142 0.000 1.933 90 A HA -0.295 4.025 4.320 -0.001 0.000 0.218 90 A C 2.209 179.893 177.584 0.167 0.000 1.175 90 A CA 1.856 54.035 52.037 0.235 0.000 0.628 90 A CB -0.584 18.531 19.000 0.192 0.000 0.814 90 A HN 0.646 8.796 8.150 -0.000 0.000 0.444 91 Q N 0.300 120.147 119.800 0.078 0.000 2.079 91 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 91 Q C 2.240 178.187 176.000 -0.088 0.000 0.974 91 Q CA 2.311 58.104 55.803 -0.017 0.000 0.840 91 Q CB -0.196 28.532 28.738 -0.016 0.000 0.898 91 Q HN 0.776 9.046 8.270 -0.000 0.000 0.430 92 S N -1.061 114.620 115.700 -0.031 0.000 2.406 92 S HA -0.136 4.333 4.470 -0.001 0.000 0.228 92 S C 1.494 175.876 174.600 -0.363 0.000 1.020 92 S CA 1.069 59.137 58.200 -0.220 0.000 0.965 92 S CB -0.428 62.689 63.200 -0.138 0.000 0.798 92 S HN 0.494 8.804 8.310 -0.000 0.000 0.488 93 H N 1.736 120.751 119.070 -0.091 0.000 2.403 93 H HA 0.422 4.977 4.556 -0.002 0.000 0.298 93 H C 2.421 177.556 175.328 -0.323 0.000 1.059 93 H CA 1.151 57.213 56.048 0.023 0.000 1.363 93 H CB -0.488 29.429 29.762 0.259 0.000 1.410 93 H HN 0.571 8.851 8.280 -0.000 0.000 0.528 94 A N -0.523 122.010 122.820 -0.478 0.000 1.930 94 A HA -0.071 4.248 4.320 -0.001 0.000 0.215 94 A C 2.191 179.160 177.584 -1.024 0.000 1.176 94 A CA 1.743 53.012 52.037 -1.280 0.000 0.632 94 A CB -0.387 17.831 19.000 -1.304 0.000 0.819 94 A HN 0.398 8.548 8.150 -0.000 0.000 0.445 95 T N -1.032 113.178 114.554 -0.573 0.000 2.983 95 T HA 0.041 4.390 4.350 -0.001 0.000 0.250 95 T C 1.983 176.458 174.700 -0.375 0.000 1.037 95 T CA 1.321 63.173 62.100 -0.413 0.000 1.142 95 T CB 0.035 68.743 68.868 -0.267 0.000 0.876 95 T HN 0.487 8.727 8.240 -0.000 0.000 0.455 96 K N 0.113 120.245 120.400 -0.446 0.000 2.063 96 K HA -0.024 4.295 4.320 -0.001 0.000 0.204 96 K C 2.168 178.520 176.600 -0.413 0.000 1.039 96 K CA 0.780 56.792 56.287 -0.458 0.000 0.957 96 K CB 0.074 32.207 32.500 -0.611 0.000 0.764 96 K HN 0.309 8.559 8.250 -0.000 0.000 0.447 97 H N 0.403 119.295 119.070 -0.295 0.000 2.525 97 H HA 0.145 4.700 4.556 -0.002 0.000 0.275 97 H C -0.071 175.100 175.328 -0.263 0.000 0.984 97 H CA 0.553 56.421 56.048 -0.300 0.000 1.264 97 H CB 0.288 29.799 29.762 -0.419 0.000 1.432 97 H HN 0.024 8.304 8.280 -0.000 0.000 0.549 98 K N 0.639 120.879 120.400 -0.267 0.000 3.898 98 K HA -0.104 4.215 4.320 -0.001 0.000 0.282 98 K C -1.256 175.299 176.600 -0.075 0.000 1.014 98 K CA 0.145 56.257 56.287 -0.292 0.000 0.848 98 K CB -1.434 30.981 32.500 -0.142 0.000 1.469 98 K HN 0.185 8.435 8.250 -0.000 0.000 0.446 99 I N 2.263 122.831 120.570 -0.002 0.000 2.330 99 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 99 I C -1.829 174.453 176.117 0.274 0.000 1.001 99 I CA -2.868 58.523 61.300 0.151 0.000 1.193 99 I CB 0.953 39.151 38.000 0.331 0.000 1.345 99 I HN 0.070 8.280 8.210 -0.000 0.000 0.461 100 P HA 0.187 4.607 4.420 -0.000 0.000 0.272 100 P C 1.250 178.568 177.300 0.030 0.000 1.223 100 P CA -0.359 62.726 63.100 -0.024 0.000 0.784 100 P CB 1.443 32.922 31.700 -0.369 0.000 0.923 101 I N 1.104 121.683 120.570 0.015 0.000 2.208 101 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 101 I C 2.222 178.259 176.117 -0.133 0.000 1.097 101 I CA 1.806 63.051 61.300 -0.091 0.000 1.363 101 I CB -1.151 36.760 38.000 -0.148 0.000 1.051 101 I HN 0.453 8.663 8.210 -0.000 0.000 0.413 102 K N 1.056 121.343 120.400 -0.188 0.000 2.059 102 K HA -0.254 4.066 4.320 -0.001 0.000 0.212 102 K C 2.130 178.429 176.600 -0.502 0.000 1.050 102 K CA 1.831 57.912 56.287 -0.343 0.000 0.927 102 K CB -0.568 31.747 32.500 -0.307 0.000 0.714 102 K HN 0.155 8.405 8.250 -0.000 0.000 0.447 103 Y N 0.626 120.669 120.300 -0.428 0.000 2.207 103 Y HA -0.110 4.439 4.550 -0.001 0.000 0.287 103 Y C 1.981 177.833 175.900 -0.080 0.000 1.156 103 Y CA 0.919 58.871 58.100 -0.247 0.000 1.182 103 Y CB -0.541 37.967 38.460 0.081 0.000 0.979 103 Y HN 0.037 8.317 8.280 -0.000 0.000 0.521 104 L N -0.658 120.632 121.223 0.112 0.000 2.275 104 L HA -0.158 4.181 4.340 -0.001 0.000 0.215 104 L C 2.113 179.025 176.870 0.070 0.000 1.119 104 L CA 1.076 55.988 54.840 0.120 0.000 0.790 104 L CB -0.418 41.667 42.059 0.044 0.000 0.919 104 L HN 0.189 8.419 8.230 -0.000 0.000 0.443 105 E N -0.205 119.963 120.200 -0.053 0.000 2.072 105 E HA -0.153 4.197 4.350 -0.001 0.000 0.190 105 E C 2.135 178.791 176.600 0.093 0.000 0.982 105 E CA 0.939 57.326 56.400 -0.022 0.000 0.803 105 E CB -0.009 29.625 29.700 -0.111 0.000 0.755 105 E HN 0.276 8.636 8.360 -0.000 0.000 0.453 106 F N 0.817 120.738 119.950 -0.048 0.000 2.126 106 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 106 F C 2.286 178.074 175.800 -0.020 0.000 1.096 106 F CA 0.754 58.638 58.000 -0.193 0.000 1.255 106 F CB -0.751 37.967 39.000 -0.470 0.000 0.997 106 F HN 0.061 8.361 8.300 -0.000 0.000 0.479 107 I N -0.996 119.714 120.570 0.233 0.000 2.546 107 I HA -0.228 3.941 4.170 -0.001 0.000 0.255 107 I C 2.150 178.366 176.117 0.165 0.000 1.163 107 I CA 0.831 62.239 61.300 0.180 0.000 1.457 107 I CB -0.194 37.915 38.000 0.182 0.000 1.092 107 I HN -0.021 8.189 8.210 -0.000 0.000 0.434 108 S N 0.353 116.155 115.700 0.170 0.000 2.402 108 S HA -0.229 4.241 4.470 -0.001 0.000 0.229 108 S C 1.816 176.515 174.600 0.165 0.000 1.021 108 S CA 1.480 59.775 58.200 0.158 0.000 0.974 108 S CB -0.224 63.066 63.200 0.149 0.000 0.800 108 S HN 0.577 8.887 8.310 -0.000 0.000 0.484 109 E N 1.206 121.514 120.200 0.180 0.000 2.107 109 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 109 E C 2.005 178.725 176.600 0.201 0.000 0.982 109 E CA 0.847 57.362 56.400 0.192 0.000 0.809 109 E CB -0.187 29.647 29.700 0.223 0.000 0.756 109 E HN 0.470 8.830 8.360 -0.000 0.000 0.459 110 A N 0.921 123.850 122.820 0.181 0.000 1.968 110 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 110 A C 2.089 179.770 177.584 0.162 0.000 1.169 110 A CA 0.620 52.753 52.037 0.159 0.000 0.638 110 A CB -0.370 18.682 19.000 0.086 0.000 0.812 110 A HN 0.298 8.448 8.150 -0.000 0.000 0.446 111 I N -0.412 120.249 120.570 0.151 0.000 2.202 111 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 111 I C 2.206 178.406 176.117 0.137 0.000 1.091 111 I CA 1.236 62.624 61.300 0.147 0.000 1.368 111 I CB -0.211 37.888 38.000 0.164 0.000 1.058 111 I HN 0.271 8.481 8.210 -0.000 0.000 0.410 112 I N -0.022 120.658 120.570 0.183 0.000 2.361 112 I HA -0.333 3.836 4.170 -0.001 0.000 0.251 112 I C 2.570 178.789 176.117 0.169 0.000 1.133 112 I CA 1.362 62.806 61.300 0.240 0.000 1.413 112 I CB -0.422 37.745 38.000 0.278 0.000 1.073 112 I HN 0.316 8.526 8.210 -0.000 0.000 0.424 113 H N 0.312 119.453 119.070 0.118 0.000 2.357 113 H HA -0.123 4.432 4.556 -0.002 0.000 0.301 113 H C 2.111 177.492 175.328 0.089 0.000 1.082 113 H CA 1.942 58.048 56.048 0.096 0.000 1.342 113 H CB 0.003 29.801 29.762 0.060 0.000 1.389 113 H HN 0.043 8.323 8.280 -0.000 0.000 0.511 114 V N 0.140 120.071 119.914 0.028 0.000 2.323 114 V HA -0.187 3.932 4.120 -0.001 0.000 0.244 114 V C 2.423 178.469 176.094 -0.081 0.000 1.041 114 V CA 1.340 63.645 62.300 0.008 0.000 1.025 114 V CB -0.588 31.283 31.823 0.079 0.000 0.656 114 V HN 0.309 8.499 8.190 -0.000 0.000 0.451 115 L N -0.058 121.076 121.223 -0.147 0.000 2.042 115 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 115 L C 2.458 179.107 176.870 -0.368 0.000 1.076 115 L CA 2.349 56.988 54.840 -0.335 0.000 0.749 115 L CB -1.322 40.152 42.059 -0.976 0.000 0.893 115 L HN 0.554 8.784 8.230 -0.000 0.000 0.432 116 H N -0.905 117.956 119.070 -0.349 0.000 2.353 116 H HA -0.116 4.439 4.556 -0.000 0.000 0.300 116 H C 2.190 177.468 175.328 -0.084 0.000 1.090 116 H CA 1.883 57.942 56.048 0.019 0.000 1.327 116 H CB 0.167 30.034 29.762 0.174 0.000 1.383 116 H HN 0.325 8.605 8.280 -0.000 0.000 0.508 117 S N 0.186 115.822 115.700 -0.107 0.000 2.406 117 S HA -0.038 4.431 4.470 -0.001 0.000 0.228 117 S C 2.021 176.485 174.600 -0.227 0.000 1.020 117 S CA 0.907 59.004 58.200 -0.172 0.000 0.965 117 S CB 0.034 63.163 63.200 -0.118 0.000 0.798 117 S HN 0.428 8.738 8.310 -0.000 0.000 0.488 118 R N 0.304 120.621 120.500 -0.304 0.000 2.112 118 R HA 0.118 4.457 4.340 -0.001 0.000 0.216 118 R C 0.113 175.995 176.300 -0.697 0.000 1.080 118 R CA 0.724 56.505 56.100 -0.531 0.000 0.996 118 R CB 0.073 29.941 30.300 -0.721 0.000 0.902 118 R HN 0.454 8.724 8.270 -0.000 0.000 0.449 119 H N 0.420 119.434 119.070 -0.092 0.000 2.360 119 H HA 0.210 4.765 4.556 -0.001 0.000 0.233 119 H C -1.939 173.390 175.328 0.001 0.000 1.473 119 H CA -2.020 53.996 56.048 -0.052 0.000 1.352 119 H CB 1.172 30.892 29.762 -0.071 0.000 1.493 119 H HN 0.096 8.376 8.280 -0.000 0.000 0.533 120 P HA -0.041 4.379 4.420 -0.000 0.000 0.222 120 P C 1.729 179.075 177.300 0.077 0.000 1.153 120 P CA 0.802 63.900 63.100 -0.003 0.000 0.798 120 P CB 0.263 31.900 31.700 -0.105 0.000 0.796 121 G N -0.035 108.817 108.800 0.086 0.000 2.464 121 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.217 121 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.217 121 G C 1.406 176.394 174.900 0.146 0.000 1.138 121 G CA 0.268 45.425 45.100 0.095 0.000 0.793 121 G HN 0.214 8.504 8.290 -0.000 0.000 0.539 122 N N -0.506 118.314 118.700 0.200 0.000 2.236 122 N HA 0.136 4.875 4.740 -0.001 0.000 0.196 122 N C -0.646 175.072 175.510 0.346 0.000 1.114 122 N CA -0.183 53.017 53.050 0.249 0.000 0.859 122 N CB 0.488 39.082 38.487 0.179 0.000 0.982 122 N HN 0.226 8.606 8.380 -0.000 0.000 0.493 123 F N 0.909 120.924 119.950 0.108 0.000 2.597 123 F HA 0.474 5.000 4.527 -0.001 0.000 0.336 123 F C 0.952 176.816 175.800 0.108 0.000 1.432 123 F CA -1.046 57.024 58.000 0.116 0.000 1.120 123 F CB 0.010 39.098 39.000 0.146 0.000 1.253 123 F HN -0.188 8.112 8.300 -0.000 0.000 0.546 124 G N 0.477 109.317 108.800 0.066 0.000 2.570 124 G HA2 0.347 4.307 3.960 -0.001 0.000 0.276 124 G HA3 0.347 4.307 3.960 -0.001 0.000 0.276 124 G C 1.080 175.904 174.900 -0.128 0.000 1.346 124 G CA 0.034 45.133 45.100 -0.002 0.000 1.034 124 G HN 0.501 8.791 8.290 -0.000 0.000 0.512 125 A N -0.773 121.996 122.820 -0.085 0.000 1.902 125 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 125 A C 2.013 179.512 177.584 -0.141 0.000 1.181 125 A CA 2.211 54.177 52.037 -0.117 0.000 0.623 125 A CB -0.482 18.480 19.000 -0.062 0.000 0.818 125 A HN 0.517 8.667 8.150 -0.000 0.000 0.443 126 D N 0.026 120.366 120.400 -0.099 0.000 2.144 126 D HA -0.030 4.609 4.640 -0.001 0.000 0.200 126 D C 2.201 178.427 176.300 -0.123 0.000 0.978 126 D CA 1.475 55.419 54.000 -0.093 0.000 0.833 126 D CB -0.389 40.376 40.800 -0.058 0.000 0.961 126 D HN 0.427 8.797 8.370 -0.000 0.000 0.470 127 A N 0.731 123.471 122.820 -0.134 0.000 1.930 127 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 127 A C 2.127 179.515 177.584 -0.326 0.000 1.175 127 A CA 1.586 53.550 52.037 -0.121 0.000 0.627 127 A CB -0.606 18.399 19.000 0.009 0.000 0.815 127 A HN 0.247 8.397 8.150 -0.000 0.000 0.443 128 Q N -0.476 118.923 119.800 -0.668 0.000 2.167 128 Q HA -0.047 4.292 4.340 -0.001 0.000 0.202 128 Q C 1.906 177.724 176.000 -0.304 0.000 0.970 128 Q CA 1.443 56.742 55.803 -0.840 0.000 0.855 128 Q CB -0.479 27.757 28.738 -0.836 0.000 0.911 128 Q HN 0.532 8.802 8.270 -0.000 0.000 0.438 129 G N 0.185 108.854 108.800 -0.219 0.000 2.408 129 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 129 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 129 G C 1.423 176.250 174.900 -0.121 0.000 1.150 129 G CA 0.671 45.690 45.100 -0.135 0.000 0.776 129 G HN 0.472 8.762 8.290 -0.000 0.000 0.542 130 A N 0.317 123.059 122.820 -0.130 0.000 1.898 130 A HA 0.068 4.387 4.320 -0.001 0.000 0.216 130 A C 2.296 179.803 177.584 -0.127 0.000 1.181 130 A CA 2.133 54.080 52.037 -0.149 0.000 0.620 130 A CB -0.373 18.548 19.000 -0.131 0.000 0.819 130 A HN 0.357 8.507 8.150 -0.000 0.000 0.442 131 M N 0.791 120.374 119.600 -0.028 0.000 2.080 131 M HA -0.172 4.307 4.480 -0.001 0.000 0.260 131 M C 1.735 178.050 176.300 0.025 0.000 1.068 131 M CA 2.291 57.629 55.300 0.062 0.000 1.109 131 M CB -0.948 31.827 32.600 0.292 0.000 1.342 131 M HN 0.525 8.815 8.290 -0.000 0.000 0.405 132 N N -0.064 118.644 118.700 0.013 0.000 2.061 132 N HA -0.219 4.520 4.740 -0.001 0.000 0.193 132 N C 1.689 177.187 175.510 -0.020 0.000 1.030 132 N CA 2.038 55.096 53.050 0.013 0.000 0.856 132 N CB -0.223 38.260 38.487 -0.006 0.000 1.023 132 N HN 0.453 8.833 8.380 -0.000 0.000 0.424 133 K N -0.541 119.815 120.400 -0.073 0.000 2.074 133 K HA -0.095 4.224 4.320 -0.001 0.000 0.209 133 K C 1.912 178.448 176.600 -0.107 0.000 1.048 133 K CA 1.396 57.621 56.287 -0.103 0.000 0.926 133 K CB -0.299 32.097 32.500 -0.173 0.000 0.713 133 K HN 0.332 8.582 8.250 -0.000 0.000 0.444 134 A N 0.689 123.415 122.820 -0.157 0.000 1.930 134 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 134 A C 2.020 179.637 177.584 0.055 0.000 1.175 134 A CA 1.193 53.161 52.037 -0.115 0.000 0.627 134 A CB -0.465 18.444 19.000 -0.152 0.000 0.815 134 A HN 0.228 8.378 8.150 -0.000 0.000 0.443 135 L N -0.954 120.302 121.223 0.055 0.000 2.109 135 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 135 L C 2.544 179.516 176.870 0.170 0.000 1.086 135 L CA 1.188 56.113 54.840 0.142 0.000 0.760 135 L CB -0.538 41.590 42.059 0.114 0.000 0.910 135 L HN 0.459 8.689 8.230 -0.000 0.000 0.437 136 E N 0.172 120.420 120.200 0.079 0.000 2.051 136 E HA -0.265 4.084 4.350 -0.001 0.000 0.192 136 E C 2.096 178.720 176.600 0.041 0.000 0.991 136 E CA 1.183 57.607 56.400 0.040 0.000 0.799 136 E CB -0.151 29.554 29.700 0.008 0.000 0.748 136 E HN 0.235 8.595 8.360 -0.000 0.000 0.449 137 L N 0.888 122.155 121.223 0.073 0.000 1.989 137 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 137 L C 2.172 179.126 176.870 0.140 0.000 1.071 137 L CA 1.694 56.601 54.840 0.112 0.000 0.749 137 L CB -0.747 41.412 42.059 0.167 0.000 0.890 137 L HN 0.110 8.340 8.230 -0.000 0.000 0.431 138 F N 0.781 120.737 119.950 0.010 0.000 2.065 138 F HA -0.263 4.264 4.527 0.000 0.000 0.298 138 F C 2.534 178.259 175.800 -0.125 0.000 1.112 138 F CA 2.084 60.020 58.000 -0.106 0.000 1.212 138 F CB -0.464 38.470 39.000 -0.110 0.000 0.975 138 F HN 0.070 8.370 8.300 -0.000 0.000 0.476 139 R N 0.335 120.634 120.500 -0.335 0.000 2.120 139 R HA -0.166 4.173 4.340 -0.001 0.000 0.234 139 R C 2.368 178.467 176.300 -0.335 0.000 1.123 139 R CA 1.518 57.341 56.100 -0.461 0.000 0.975 139 R CB -0.534 29.639 30.300 -0.212 0.000 0.866 139 R HN 0.380 8.650 8.270 -0.000 0.000 0.446 140 K N 0.954 121.244 120.400 -0.183 0.000 2.148 140 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 140 K C 0.884 177.403 176.600 -0.135 0.000 1.050 140 K CA 1.749 57.958 56.287 -0.131 0.000 0.942 140 K CB 0.155 32.620 32.500 -0.057 0.000 0.724 140 K HN -0.019 8.231 8.250 -0.000 0.000 0.446 141 D N 0.717 121.036 120.400 -0.135 0.000 2.213 141 D HA -0.038 4.601 4.640 -0.001 0.000 0.205 141 D C 1.841 178.021 176.300 -0.200 0.000 0.961 141 D CA 0.535 54.479 54.000 -0.094 0.000 0.853 141 D CB 0.126 40.947 40.800 0.034 0.000 0.967 141 D HN 0.183 8.553 8.370 -0.000 0.000 0.496 142 I N 0.848 121.177 120.570 -0.402 0.000 2.353 142 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 142 I C 2.124 177.950 176.117 -0.484 0.000 1.119 142 I CA 0.563 61.578 61.300 -0.476 0.000 1.417 142 I CB -0.257 37.273 38.000 -0.784 0.000 1.078 142 I HN -0.102 8.108 8.210 -0.000 0.000 0.421 143 A N 0.691 123.239 122.820 -0.454 0.000 1.930 143 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 143 A C 2.512 180.022 177.584 -0.122 0.000 1.175 143 A CA 1.663 53.494 52.037 -0.344 0.000 0.627 143 A CB -0.616 18.236 19.000 -0.245 0.000 0.815 143 A HN 0.434 8.584 8.150 -0.000 0.000 0.443 144 A N -0.489 122.272 122.820 -0.098 0.000 1.933 144 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 144 A C 2.008 179.603 177.584 0.018 0.000 1.175 144 A CA 2.038 54.058 52.037 -0.029 0.000 0.628 144 A CB -0.288 18.696 19.000 -0.027 0.000 0.814 144 A HN 0.348 8.498 8.150 -0.000 0.000 0.444 145 K N -1.089 119.321 120.400 0.017 0.000 2.155 145 K HA 0.006 4.326 4.320 -0.001 0.000 0.203 145 K C 1.635 178.353 176.600 0.197 0.000 1.052 145 K CA 0.875 57.211 56.287 0.082 0.000 0.948 145 K CB -0.627 31.913 32.500 0.067 0.000 0.728 145 K HN 0.526 8.776 8.250 -0.000 0.000 0.448 146 Y N 1.444 121.756 120.300 0.020 0.000 2.165 146 Y HA -0.175 4.374 4.550 -0.002 0.000 0.286 146 Y C 2.197 178.140 175.900 0.071 0.000 1.155 146 Y CA 1.015 59.169 58.100 0.090 0.000 1.164 146 Y CB -0.447 38.095 38.460 0.137 0.000 0.978 146 Y HN 0.053 8.333 8.280 -0.000 0.000 0.513 147 K N 0.366 120.886 120.400 0.199 0.000 2.063 147 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 147 K C 1.847 178.488 176.600 0.069 0.000 1.048 147 K CA 1.955 58.298 56.287 0.094 0.000 0.928 147 K CB -0.132 32.397 32.500 0.048 0.000 0.713 147 K HN 0.366 8.616 8.250 -0.000 0.000 0.442 148 E N 0.133 120.374 120.200 0.068 0.000 2.268 148 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 148 E C 1.619 178.246 176.600 0.045 0.000 0.995 148 E CA 0.679 57.107 56.400 0.047 0.000 0.836 148 E CB 0.110 29.836 29.700 0.043 0.000 0.763 148 E HN 0.311 8.671 8.360 -0.000 0.000 0.491 149 L N -0.762 120.499 121.223 0.063 0.000 2.558 149 L HA 0.166 4.505 4.340 -0.001 0.000 0.225 149 L C 1.185 178.071 176.870 0.026 0.000 1.128 149 L CA 0.311 55.171 54.840 0.033 0.000 0.868 149 L CB 0.305 42.376 42.059 0.021 0.000 1.006 149 L HN 0.254 8.484 8.230 -0.000 0.000 0.454 150 G N -0.713 108.116 108.800 0.048 0.000 2.130 150 G HA2 -0.360 3.599 3.960 -0.001 0.000 0.216 150 G HA3 -0.360 3.599 3.960 -0.001 0.000 0.216 150 G C 0.155 175.105 174.900 0.083 0.000 0.999 150 G CA 0.363 45.488 45.100 0.042 0.000 0.686 150 G HN 0.349 8.639 8.290 -0.000 0.000 0.515 151 Y N -0.231 120.021 120.300 -0.081 0.000 2.769 151 Y HA 0.420 4.971 4.550 0.002 0.000 0.266 151 Y C 1.174 177.042 175.900 -0.054 0.000 1.091 151 Y CA 1.233 59.254 58.100 -0.132 0.000 1.272 151 Y CB 0.279 38.547 38.460 -0.320 0.000 1.469 151 Y HN 0.402 8.682 8.280 -0.000 0.000 0.475 152 Q N 2.172 121.962 119.800 -0.016 0.000 2.407 152 Q HA -0.103 4.236 4.340 -0.001 0.000 0.367 152 Q C -0.463 175.299 176.000 -0.396 0.000 1.337 152 Q CA 0.865 56.630 55.803 -0.062 0.000 1.105 152 Q CB -1.232 27.473 28.738 -0.056 0.000 1.242 152 Q HN 0.727 8.997 8.270 -0.000 0.000 0.311 153 G N 0.000 108.520 108.800 -0.466 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.766 45.100 -0.557 0.000 0.502 153 G HN 0.000 8.290 8.290 -0.000 0.000 0.925