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 3nmm_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 4.133 4.120 0.021 0.000 0.244 1 V C 0.000 176.153 176.094 0.099 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 2 H N 2.101 121.145 119.070 -0.043 0.000 3.194 2 H HA -0.219 4.313 4.556 -0.040 0.000 0.347 2 H C -1.641 173.662 175.328 -0.042 0.000 1.106 2 H CA 0.114 56.139 56.048 -0.039 0.000 1.110 2 H CB -0.734 29.011 29.762 -0.029 0.000 1.586 2 H HN -0.031 8.294 8.280 0.074 0.000 0.391 3 L N 3.083 124.172 121.223 -0.223 0.000 2.350 3 L HA 0.206 4.612 4.340 -0.136 -0.148 0.275 3 L C 0.848 177.555 176.870 -0.271 0.000 1.099 3 L CA -0.638 54.084 54.840 -0.197 0.000 0.808 3 L CB 1.130 43.094 42.059 -0.158 0.000 1.149 3 L HN -0.141 7.963 8.230 -0.210 0.000 0.442 4 T N -0.042 114.406 114.554 -0.177 0.000 2.766 4 T HA 0.205 4.439 4.350 -0.195 0.000 0.295 4 T C -0.180 174.444 174.700 -0.126 0.000 1.024 4 T CA -2.190 59.820 62.100 -0.151 0.000 1.018 4 T CB 0.328 69.149 68.868 -0.078 0.000 1.002 4 T HN 0.139 8.606 8.240 -0.126 -0.302 0.532 5 P HA -0.304 4.065 4.420 -0.085 0.000 0.216 5 P C 1.393 178.653 177.300 -0.066 0.000 1.157 5 P CA 2.790 65.843 63.100 -0.078 0.000 0.880 5 P CB -0.184 31.482 31.700 -0.056 0.000 0.791 6 E N -3.766 116.401 120.200 -0.055 0.000 2.160 6 E HA -0.312 4.015 4.350 -0.037 0.000 0.195 6 E C 2.609 179.178 176.600 -0.052 0.000 0.991 6 E CA 2.977 59.351 56.400 -0.044 0.000 0.810 6 E CB -1.109 28.570 29.700 -0.034 0.000 0.742 6 E HN 0.400 8.728 8.360 -0.053 0.000 0.466 7 E N -0.333 119.825 120.200 -0.070 0.000 2.051 7 E HA -0.315 3.994 4.350 -0.068 0.000 0.189 7 E C 2.071 178.607 176.600 -0.106 0.000 0.979 7 E CA 2.786 59.136 56.400 -0.083 0.000 0.803 7 E CB -0.185 29.461 29.700 -0.091 0.000 0.761 7 E HN -0.657 7.521 8.360 -0.077 0.136 0.451 8 K N -0.477 119.854 120.400 -0.115 0.000 2.063 8 K HA -0.320 3.911 4.320 -0.149 0.000 0.208 8 K C 2.093 178.641 176.600 -0.086 0.000 1.048 8 K CA 2.776 58.990 56.287 -0.121 0.000 0.928 8 K CB -0.355 32.075 32.500 -0.115 0.000 0.713 8 K HN -0.645 7.536 8.250 -0.116 0.000 0.442 9 S N -0.632 115.031 115.700 -0.061 0.000 2.368 9 S HA -0.267 4.186 4.470 -0.029 0.000 0.225 9 S C 1.870 176.464 174.600 -0.010 0.000 1.030 9 S CA 3.092 61.273 58.200 -0.032 0.000 0.999 9 S CB -0.329 62.854 63.200 -0.027 0.000 0.844 9 S HN -0.623 7.649 8.310 -0.063 0.000 0.459 10 A N 1.921 124.732 122.820 -0.014 0.000 1.902 10 A HA -0.222 4.121 4.320 0.037 0.000 0.217 10 A C 2.002 179.638 177.584 0.087 0.000 1.181 10 A CA 2.963 55.017 52.037 0.028 0.000 0.623 10 A CB -0.842 18.166 19.000 0.013 0.000 0.818 10 A HN -0.356 7.691 8.150 -0.032 0.083 0.443 11 V N -1.264 118.635 119.914 -0.025 0.000 2.307 11 V HA -0.627 3.438 4.120 -0.093 0.000 0.245 11 V C 2.115 178.278 176.094 0.114 0.000 1.045 11 V CA 4.582 66.815 62.300 -0.111 0.000 1.024 11 V CB 0.033 31.615 31.823 -0.401 0.000 0.651 11 V HN -0.204 7.935 8.190 -0.085 0.000 0.449 12 T N 1.481 116.063 114.554 0.047 0.000 2.746 12 T HA -0.449 3.975 4.350 0.123 0.000 0.267 12 T C 1.554 176.347 174.700 0.156 0.000 1.039 12 T CA 5.017 67.175 62.100 0.097 0.000 1.142 12 T CB -0.152 68.732 68.868 0.027 0.000 0.866 12 T HN -0.561 7.673 8.240 -0.011 0.000 0.444 13 A N 1.179 124.065 122.820 0.110 0.000 1.877 13 A HA -0.170 4.192 4.320 0.071 0.000 0.216 13 A C 1.548 179.186 177.584 0.090 0.000 1.186 13 A CA 2.879 54.966 52.037 0.083 0.000 0.620 13 A CB -0.543 18.486 19.000 0.048 0.000 0.822 13 A HN -0.430 7.772 8.150 0.086 0.000 0.443 14 L N -2.086 119.222 121.223 0.140 0.000 2.093 14 L HA -0.221 4.035 4.340 -0.141 0.000 0.208 14 L C 1.778 178.709 176.870 0.103 0.000 1.085 14 L CA 2.872 57.730 54.840 0.030 0.000 0.755 14 L CB 0.266 42.380 42.059 0.092 0.000 0.904 14 L HN -0.732 7.619 8.230 0.201 0.000 0.435 15 W N -0.930 120.441 121.300 0.118 0.000 2.465 15 W HA -0.211 4.549 4.660 0.166 0.000 0.268 15 W C 2.076 178.651 176.519 0.094 0.000 1.242 15 W CA 2.293 59.728 57.345 0.150 0.000 1.248 15 W CB 0.030 29.608 29.460 0.197 0.000 1.118 15 W HN -0.165 8.324 8.180 0.514 0.000 0.587 16 G N -2.071 106.824 108.800 0.158 0.000 2.470 16 G HA2 -0.327 3.681 3.960 0.081 0.000 0.220 16 G HA3 -0.327 3.678 3.960 0.075 0.000 0.220 16 G C 0.209 175.108 174.900 -0.001 0.000 1.121 16 G CA 1.470 46.611 45.100 0.068 0.000 0.766 16 G HN -0.367 8.021 8.290 0.193 0.018 0.553 17 K N -1.072 119.317 120.400 -0.019 0.000 2.374 17 K HA 0.061 4.416 4.320 0.060 0.000 0.196 17 K C -0.487 176.163 176.600 0.085 0.000 1.023 17 K CA -0.304 56.015 56.287 0.053 0.000 1.103 17 K CB 0.703 33.271 32.500 0.112 0.000 0.848 17 K HN -0.543 7.539 8.250 -0.035 0.146 0.528 18 V N 1.258 121.082 119.914 -0.151 0.000 2.406 18 V HA -0.144 3.940 4.120 -0.060 0.000 0.272 18 V C -1.220 174.671 176.094 -0.339 0.000 1.043 18 V CA -0.316 61.803 62.300 -0.302 0.000 0.915 18 V CB 0.841 32.106 31.823 -0.929 0.000 0.988 18 V HN -0.658 7.205 8.190 -0.276 0.161 0.466 19 N N 8.852 127.407 118.700 -0.242 0.000 2.402 19 N HA 0.011 4.656 4.740 -0.158 0.000 0.259 19 N C 0.509 175.890 175.510 -0.215 0.000 1.167 19 N CA -0.682 52.251 53.050 -0.195 0.000 0.949 19 N CB -0.173 38.217 38.487 -0.162 0.000 1.212 19 N HN 0.334 8.580 8.380 -0.224 0.000 0.493 20 V N 6.002 125.811 119.914 -0.176 0.000 2.343 20 V HA -0.544 3.482 4.120 -0.157 0.000 0.247 20 V C 1.252 177.321 176.094 -0.042 0.000 1.051 20 V CA 3.529 65.773 62.300 -0.092 0.000 1.036 20 V CB 0.072 31.935 31.823 0.066 0.000 0.654 20 V HN 0.316 8.417 8.190 -0.148 0.000 0.451 21 D N -0.730 119.646 120.400 -0.039 0.000 2.092 21 D HA -0.310 4.324 4.640 -0.010 0.000 0.193 21 D C 2.356 178.618 176.300 -0.064 0.000 0.994 21 D CA 3.366 57.347 54.000 -0.032 0.000 0.828 21 D CB -0.752 40.032 40.800 -0.027 0.000 0.963 21 D HN -0.245 8.166 8.370 -0.040 -0.065 0.450 22 E N -0.551 119.588 120.200 -0.103 0.000 2.047 22 E HA -0.225 4.063 4.350 -0.103 0.000 0.191 22 E C 2.746 179.251 176.600 -0.158 0.000 0.987 22 E CA 2.724 59.046 56.400 -0.131 0.000 0.799 22 E CB 0.145 29.742 29.700 -0.171 0.000 0.752 22 E HN -0.669 7.892 8.360 -0.113 -0.269 0.449 23 V N -0.391 119.405 119.914 -0.196 0.000 2.427 23 V HA -0.418 3.568 4.120 -0.223 0.000 0.248 23 V C 1.970 177.997 176.094 -0.112 0.000 1.051 23 V CA 3.888 66.071 62.300 -0.196 0.000 1.048 23 V CB -0.353 31.324 31.823 -0.242 0.000 0.666 23 V HN 0.287 8.351 8.190 -0.210 0.000 0.456 24 G N -1.621 107.138 108.800 -0.070 0.000 2.402 24 G HA2 -0.287 3.652 3.960 -0.034 0.000 0.216 24 G HA3 -0.287 3.801 3.960 -0.011 -0.135 0.216 24 G C 0.914 175.789 174.900 -0.040 0.000 1.162 24 G CA 2.270 47.349 45.100 -0.035 0.000 0.777 24 G HN -0.007 8.242 8.290 -0.068 0.000 0.539 25 G N 1.218 109.992 108.800 -0.044 0.000 2.440 25 G HA2 -0.384 3.562 3.960 -0.022 0.000 0.218 25 G HA3 -0.384 3.552 3.960 -0.040 0.000 0.218 25 G C 0.711 175.582 174.900 -0.049 0.000 1.154 25 G CA 1.819 46.897 45.100 -0.038 0.000 0.767 25 G HN -0.325 7.935 8.290 -0.049 0.000 0.552 26 E N 2.939 123.098 120.200 -0.069 0.000 2.047 26 E HA -0.323 3.991 4.350 -0.060 0.000 0.191 26 E C 1.932 178.495 176.600 -0.062 0.000 0.987 26 E CA 2.656 59.014 56.400 -0.070 0.000 0.799 26 E CB -0.311 29.333 29.700 -0.094 0.000 0.752 26 E HN -0.463 7.848 8.360 -0.083 0.000 0.449 27 A N -0.546 122.235 122.820 -0.065 0.000 1.877 27 A HA -0.271 4.017 4.320 -0.052 0.000 0.216 27 A C 1.958 179.518 177.584 -0.040 0.000 1.186 27 A CA 3.248 55.252 52.037 -0.054 0.000 0.620 27 A CB -0.499 18.462 19.000 -0.064 0.000 0.822 27 A HN -0.168 7.939 8.150 -0.073 0.000 0.443 28 L N -1.808 119.392 121.223 -0.039 0.000 2.046 28 L HA -0.297 4.027 4.340 -0.026 0.000 0.208 28 L C 2.045 178.874 176.870 -0.067 0.000 1.077 28 L CA 2.526 57.340 54.840 -0.044 0.000 0.747 28 L CB -0.411 41.622 42.059 -0.044 0.000 0.896 28 L HN -0.294 7.913 8.230 -0.040 0.000 0.432 29 G N -2.258 106.506 108.800 -0.060 0.000 2.421 29 G HA2 -0.377 3.544 3.960 -0.065 0.000 0.216 29 G HA3 -0.377 3.552 3.960 -0.052 0.000 0.216 29 G C 1.189 176.048 174.900 -0.068 0.000 1.171 29 G CA 1.970 47.034 45.100 -0.060 0.000 0.775 29 G HN -0.075 8.184 8.290 -0.052 0.000 0.543 30 R N 1.279 121.739 120.500 -0.067 0.000 2.120 30 R HA -0.321 3.959 4.340 -0.100 0.000 0.234 30 R C 2.148 178.390 176.300 -0.097 0.000 1.123 30 R CA 2.961 59.008 56.100 -0.087 0.000 0.975 30 R CB -0.158 30.093 30.300 -0.083 0.000 0.866 30 R HN -0.285 7.948 8.270 -0.060 0.000 0.446 31 L N 1.023 122.220 121.223 -0.044 0.000 2.012 31 L HA -0.308 4.075 4.340 0.072 0.000 0.210 31 L C 1.259 178.099 176.870 -0.050 0.000 1.073 31 L CA 3.549 58.397 54.840 0.013 0.000 0.748 31 L CB -0.163 41.930 42.059 0.055 0.000 0.891 31 L HN -0.198 8.012 8.230 -0.034 0.000 0.431 32 L N -3.320 117.866 121.223 -0.062 0.000 2.201 32 L HA -0.223 4.087 4.340 -0.050 0.000 0.212 32 L C 2.813 179.622 176.870 -0.101 0.000 1.105 32 L CA 2.673 57.473 54.840 -0.065 0.000 0.775 32 L CB -0.442 41.585 42.059 -0.053 0.000 0.913 32 L HN -0.642 7.551 8.230 -0.061 0.000 0.440 33 V N -1.155 118.685 119.914 -0.124 0.000 2.379 33 V HA -0.414 3.644 4.120 -0.104 0.000 0.243 33 V C 1.708 177.669 176.094 -0.223 0.000 1.035 33 V CA 3.904 66.122 62.300 -0.137 0.000 1.035 33 V CB 0.305 32.057 31.823 -0.117 0.000 0.673 33 V HN -0.542 7.461 8.190 -0.118 0.116 0.457 34 V N -1.087 118.619 119.914 -0.347 0.000 2.488 34 V HA -0.318 3.533 4.120 -0.447 0.000 0.246 34 V C 0.024 175.600 176.094 -0.863 0.000 1.046 34 V CA 3.011 64.945 62.300 -0.610 0.000 1.053 34 V CB 0.974 32.325 31.823 -0.786 0.000 0.679 34 V HN -0.351 7.649 8.190 -0.317 0.000 0.458 35 Y N -3.233 116.798 120.300 -0.448 0.000 2.747 35 Y HA 0.461 4.221 4.550 -1.316 0.000 0.362 35 Y C -1.882 173.437 175.900 -0.969 0.000 1.026 35 Y CA -3.577 53.873 58.100 -1.083 0.000 1.135 35 Y CB -1.100 36.683 38.460 -1.127 0.000 1.175 35 Y HN -0.361 7.618 8.280 -0.501 0.000 0.643 36 P HA 0.105 4.664 4.420 -0.128 -0.215 0.230 36 P C 0.714 178.022 177.300 0.013 0.000 1.158 36 P CA 1.460 64.486 63.100 -0.123 0.000 0.769 36 P CB 0.113 31.815 31.700 0.003 0.000 0.807 37 W N -2.174 119.176 121.300 0.084 0.000 2.421 37 W HA -0.155 4.508 4.660 0.005 0.000 0.270 37 W C 1.225 177.766 176.519 0.038 0.000 1.233 37 W CA 1.593 58.960 57.345 0.037 0.000 1.226 37 W CB -1.603 27.873 29.460 0.027 0.000 1.121 37 W HN -0.118 8.127 8.180 0.158 0.030 0.579 38 T N -0.479 114.021 114.554 -0.091 0.000 2.946 38 T HA -0.401 4.106 4.350 0.261 0.000 0.271 38 T C 1.805 176.647 174.700 0.237 0.000 1.104 38 T CA 2.571 64.749 62.100 0.129 0.000 1.114 38 T CB -0.469 68.455 68.868 0.093 0.000 0.867 38 T HN -0.234 7.728 8.240 -0.424 0.024 0.513 39 Q N 0.915 120.796 119.800 0.135 0.000 2.437 39 Q HA -0.239 4.307 4.340 0.344 0.000 0.210 39 Q C 2.098 178.113 176.000 0.024 0.000 0.972 39 Q CA 2.281 58.188 55.803 0.173 0.000 0.903 39 Q CB -0.427 28.371 28.738 0.100 0.000 0.967 39 Q HN -0.418 7.750 8.270 0.078 0.149 0.486 40 R N -0.623 119.781 120.500 -0.159 0.000 2.200 40 R HA -0.196 4.003 4.340 -0.236 0.000 0.234 40 R C 1.150 177.103 176.300 -0.579 0.000 1.127 40 R CA 2.436 58.306 56.100 -0.385 0.000 0.989 40 R CB -0.571 29.411 30.300 -0.530 0.000 0.869 40 R HN -0.595 7.543 8.270 -0.130 0.055 0.459 41 F N -3.172 116.568 119.950 -0.351 0.000 2.765 41 F HA 0.031 4.262 4.527 -0.493 0.000 0.302 41 F C -0.332 174.766 175.800 -1.169 0.000 1.111 41 F CA 0.819 58.368 58.000 -0.753 0.000 1.359 41 F CB 0.905 39.306 39.000 -0.998 0.000 1.097 41 F HN -0.897 7.118 8.300 -0.407 0.041 0.577 42 F N -3.351 116.491 119.950 -0.180 0.000 2.818 42 F HA 0.228 4.355 4.527 -0.667 0.000 0.369 42 F C 0.230 175.933 175.800 -0.162 0.000 1.327 42 F CA -1.298 56.427 58.000 -0.458 0.000 1.211 42 F CB 0.242 38.822 39.000 -0.699 0.000 1.036 42 F HN -0.407 7.593 8.300 -0.230 0.162 0.510 43 E N 0.712 120.910 120.200 -0.004 0.000 2.160 43 E HA -0.304 4.081 4.350 0.057 0.000 0.195 43 E C 1.179 177.860 176.600 0.135 0.000 0.991 43 E CA 3.280 59.712 56.400 0.053 0.000 0.810 43 E CB -0.360 29.343 29.700 0.006 0.000 0.742 43 E HN 0.362 8.672 8.360 -0.084 0.000 0.466 44 S N -2.610 113.216 115.700 0.210 0.000 2.605 44 S HA 0.006 4.578 4.470 0.170 0.000 0.217 44 S C 0.408 175.229 174.600 0.369 0.000 0.958 44 S CA -0.165 58.185 58.200 0.249 0.000 0.919 44 S CB -0.683 62.648 63.200 0.218 0.000 0.780 44 S HN 0.065 8.477 8.310 0.208 0.024 0.507 45 F N 1.936 121.944 119.950 0.097 0.000 2.811 45 F HA -0.193 4.379 4.527 0.075 0.000 0.301 45 F C -0.066 175.765 175.800 0.051 0.000 1.151 45 F CA 0.580 58.632 58.000 0.086 0.000 1.412 45 F CB 0.564 39.634 39.000 0.117 0.000 1.113 45 F HN -0.863 7.685 8.300 0.527 0.069 0.579 46 G N -1.378 107.536 108.800 0.190 0.000 2.499 46 G HA2 -0.455 3.557 3.960 0.086 0.000 0.232 46 G HA3 -0.455 3.551 3.960 0.076 0.000 0.232 46 G C -1.648 173.312 174.900 0.101 0.000 1.251 46 G CA -0.690 44.474 45.100 0.106 0.000 0.917 46 G HN -0.562 7.787 8.290 0.199 0.060 0.580 47 D N 2.524 122.963 120.400 0.066 0.000 2.363 47 D HA -0.051 4.619 4.640 0.050 0.000 0.263 47 D C -0.082 176.252 176.300 0.057 0.000 1.258 47 D CA 0.690 54.721 54.000 0.052 0.000 0.907 47 D CB -0.026 40.793 40.800 0.031 0.000 1.107 47 D HN 0.083 8.484 8.370 0.052 0.000 0.495 48 L N 3.848 125.106 121.223 0.057 0.000 3.289 48 L HA 0.237 4.603 4.340 0.042 0.000 0.291 48 L C -0.095 176.794 176.870 0.031 0.000 1.279 48 L CA -1.342 53.528 54.840 0.049 0.000 1.025 48 L CB -0.282 41.818 42.059 0.068 0.000 1.413 48 L HN -0.096 8.168 8.230 0.056 0.000 0.593 49 S N -0.371 115.344 115.700 0.026 0.000 2.428 49 S HA -0.118 4.365 4.470 0.022 0.000 0.230 49 S C 0.156 174.762 174.600 0.010 0.000 1.014 49 S CA 1.682 59.893 58.200 0.019 0.000 0.957 49 S CB 0.462 63.673 63.200 0.018 0.000 0.784 49 S HN -0.472 8.108 8.310 0.026 -0.254 0.499 50 T N -3.795 110.762 114.554 0.005 0.000 2.883 50 T HA 0.450 4.797 4.350 -0.005 0.000 0.301 50 T C -2.188 172.505 174.700 -0.011 0.000 1.158 50 T CA -3.665 58.433 62.100 -0.004 0.000 1.007 50 T CB 1.697 70.563 68.868 -0.003 0.000 1.186 50 T HN -0.767 7.477 8.240 0.007 0.000 0.499 51 P HA -0.252 4.147 4.420 -0.035 0.000 0.215 51 P C 1.061 178.347 177.300 -0.024 0.000 1.157 51 P CA 2.699 65.781 63.100 -0.030 0.000 0.874 51 P CB 0.011 31.688 31.700 -0.038 0.000 0.790 52 D N -3.179 117.210 120.400 -0.019 0.000 2.144 52 D HA -0.203 4.426 4.640 -0.018 0.000 0.199 52 D C 2.023 178.317 176.300 -0.011 0.000 0.984 52 D CA 3.194 57.184 54.000 -0.016 0.000 0.834 52 D CB -0.786 40.006 40.800 -0.013 0.000 0.955 52 D HN 0.279 8.638 8.370 -0.017 0.000 0.465 53 A N -0.295 122.521 122.820 -0.006 0.000 1.898 53 A HA -0.276 4.045 4.320 0.000 0.000 0.216 53 A C 1.800 179.387 177.584 0.004 0.000 1.181 53 A CA 2.973 55.011 52.037 0.001 0.000 0.620 53 A CB -0.294 18.711 19.000 0.008 0.000 0.819 53 A HN -0.665 7.481 8.150 -0.006 0.000 0.442 54 V N -1.033 118.881 119.914 -0.000 0.000 2.295 54 V HA -0.511 3.617 4.120 0.013 0.000 0.246 54 V C 2.889 178.977 176.094 -0.010 0.000 1.049 54 V CA 3.939 66.238 62.300 -0.001 0.000 1.024 54 V CB -0.040 31.774 31.823 -0.016 0.000 0.648 54 V HN -0.183 8.004 8.190 -0.004 0.000 0.447 55 M N -3.708 115.880 119.600 -0.019 0.000 2.229 55 M HA -0.167 4.296 4.480 -0.028 0.000 0.264 55 M C 1.746 178.034 176.300 -0.020 0.000 1.063 55 M CA 0.958 56.243 55.300 -0.024 0.000 1.114 55 M CB -0.752 31.831 32.600 -0.029 0.000 1.387 55 M HN -0.121 8.157 8.290 -0.021 0.000 0.420 56 G N -4.859 103.932 108.800 -0.015 0.000 2.880 56 G HA2 -0.011 3.938 3.960 -0.018 0.000 0.209 56 G HA3 -0.011 3.941 3.960 -0.013 0.000 0.209 56 G C -0.555 174.338 174.900 -0.012 0.000 1.157 56 G CA -0.723 44.368 45.100 -0.015 0.000 0.779 56 G HN -0.550 7.717 8.290 -0.013 0.015 0.539 57 N N 2.688 121.385 118.700 -0.005 0.000 2.438 57 N HA 0.137 4.874 4.740 -0.005 0.000 0.267 57 N C -0.661 174.837 175.510 -0.019 0.000 1.222 57 N CA -1.972 51.077 53.050 -0.002 0.000 0.930 57 N CB 0.738 39.241 38.487 0.027 0.000 1.083 57 N HN -0.833 7.389 8.380 -0.002 0.157 0.476 58 P HA -0.215 4.181 4.420 -0.040 0.000 0.218 58 P C 1.075 178.321 177.300 -0.091 0.000 1.149 58 P CA 1.998 65.066 63.100 -0.053 0.000 0.817 58 P CB 0.389 32.056 31.700 -0.054 0.000 0.785 59 K N -2.375 117.926 120.400 -0.165 0.000 2.103 59 K HA -0.187 3.920 4.320 -0.355 0.000 0.204 59 K C 2.457 178.931 176.600 -0.211 0.000 1.052 59 K CA 3.170 59.222 56.287 -0.393 0.000 0.945 59 K CB -0.212 31.797 32.500 -0.817 0.000 0.722 59 K HN -0.199 8.161 8.250 -0.147 -0.198 0.443 60 V N 0.574 120.507 119.914 0.033 0.000 2.295 60 V HA -0.559 3.727 4.120 0.278 0.000 0.246 60 V C 1.591 177.731 176.094 0.077 0.000 1.049 60 V CA 4.464 66.850 62.300 0.145 0.000 1.024 60 V CB -0.282 31.583 31.823 0.069 0.000 0.648 60 V HN -0.530 7.915 8.190 0.022 -0.242 0.447 61 K N -1.037 119.376 120.400 0.021 0.000 2.057 61 K HA -0.409 3.912 4.320 0.001 0.000 0.207 61 K C 2.384 178.996 176.600 0.021 0.000 1.049 61 K CA 3.763 60.054 56.287 0.006 0.000 0.931 61 K CB -0.411 32.080 32.500 -0.015 0.000 0.714 61 K HN -0.441 7.811 8.250 0.003 0.000 0.440 62 A N -1.552 121.280 122.820 0.019 0.000 1.902 62 A HA -0.231 4.103 4.320 0.024 0.000 0.217 62 A C 2.139 179.786 177.584 0.107 0.000 1.181 62 A CA 2.947 55.006 52.037 0.036 0.000 0.623 62 A CB -0.708 18.291 19.000 -0.002 0.000 0.818 62 A HN -0.057 8.089 8.150 -0.007 0.000 0.443 63 H N -1.032 118.087 119.070 0.082 0.000 2.363 63 H HA -0.188 4.478 4.556 0.184 0.000 0.301 63 H C 2.247 177.654 175.328 0.131 0.000 1.074 63 H CA 2.824 58.981 56.048 0.182 0.000 1.354 63 H CB 0.267 30.270 29.762 0.402 0.000 1.397 63 H HN -0.270 8.161 8.280 0.251 0.000 0.516 64 G N -1.728 107.104 108.800 0.054 0.000 2.440 64 G HA2 -0.495 3.444 3.960 -0.036 0.000 0.218 64 G HA3 -0.495 3.514 3.960 -0.003 -0.050 0.218 64 G C 0.575 175.461 174.900 -0.024 0.000 1.154 64 G CA 2.020 47.111 45.100 -0.016 0.000 0.767 64 G HN 0.262 8.620 8.290 0.114 0.000 0.552 65 K N 1.036 121.435 120.400 -0.002 0.000 2.063 65 K HA -0.298 4.034 4.320 0.020 0.000 0.208 65 K C 2.141 178.756 176.600 0.025 0.000 1.048 65 K CA 3.104 59.400 56.287 0.015 0.000 0.928 65 K CB -0.091 32.420 32.500 0.018 0.000 0.713 65 K HN -0.334 7.922 8.250 0.009 0.000 0.442 66 K N -1.363 119.033 120.400 -0.008 0.000 2.025 66 K HA -0.257 4.091 4.320 0.047 0.000 0.207 66 K C 2.450 179.052 176.600 0.003 0.000 1.049 66 K CA 2.951 59.241 56.287 0.004 0.000 0.933 66 K CB -0.138 32.363 32.500 0.003 0.000 0.714 66 K HN -0.787 7.448 8.250 -0.025 0.000 0.438 67 V N 0.302 120.157 119.914 -0.097 0.000 2.261 67 V HA -0.452 3.685 4.120 0.029 0.000 0.246 67 V C 1.945 178.105 176.094 0.111 0.000 1.047 67 V CA 4.303 66.594 62.300 -0.016 0.000 1.015 67 V CB 0.071 31.846 31.823 -0.080 0.000 0.642 67 V HN -0.094 7.973 8.190 -0.204 0.000 0.446 68 L N -1.517 119.769 121.223 0.105 0.000 2.291 68 L HA -0.169 4.323 4.340 0.254 0.000 0.214 68 L C 1.988 179.058 176.870 0.333 0.000 1.120 68 L CA 2.101 57.073 54.840 0.219 0.000 0.799 68 L CB -0.497 41.656 42.059 0.156 0.000 0.925 68 L HN -0.083 8.180 8.230 0.054 0.000 0.446 69 G N -0.917 108.018 108.800 0.225 0.000 2.418 69 G HA2 -0.421 3.691 3.960 0.253 0.000 0.217 69 G HA3 -0.421 3.637 3.960 0.164 0.000 0.217 69 G C 0.306 175.345 174.900 0.231 0.000 1.158 69 G CA 2.282 47.514 45.100 0.220 0.000 0.771 69 G HN -0.113 8.273 8.290 0.160 0.000 0.545 70 A N 2.457 125.413 122.820 0.226 0.000 1.930 70 A HA -0.187 4.239 4.320 0.176 0.000 0.217 70 A C 1.403 179.198 177.584 0.351 0.000 1.175 70 A CA 2.173 54.357 52.037 0.246 0.000 0.627 70 A CB -0.576 18.581 19.000 0.262 0.000 0.815 70 A HN -0.487 7.787 8.150 0.206 0.000 0.443 71 F N -0.292 119.785 119.950 0.211 0.000 2.102 71 F HA -0.455 4.215 4.527 0.238 0.000 0.298 71 F C 1.358 177.198 175.800 0.067 0.000 1.105 71 F CA 3.405 61.501 58.000 0.160 0.000 1.239 71 F CB 0.372 39.416 39.000 0.072 0.000 0.991 71 F HN -0.401 8.173 8.300 0.456 0.000 0.474 72 S N -1.483 114.415 115.700 0.329 0.000 2.353 72 S HA -0.387 4.015 4.470 -0.112 0.000 0.222 72 S C 2.849 177.451 174.600 0.004 0.000 1.035 72 S CA 3.313 61.628 58.200 0.191 0.000 1.025 72 S CB -0.502 63.055 63.200 0.595 0.000 0.902 72 S HN -0.019 8.488 8.310 0.503 0.105 0.440 73 D N 1.280 121.721 120.400 0.069 0.000 2.133 73 D HA -0.239 4.406 4.640 0.010 0.000 0.195 73 D C 2.760 179.017 176.300 -0.071 0.000 0.997 73 D CA 2.885 56.889 54.000 0.007 0.000 0.840 73 D CB -0.499 40.316 40.800 0.025 0.000 0.947 73 D HN -0.210 8.240 8.370 0.132 0.000 0.452 74 G N -1.553 107.185 108.800 -0.103 0.000 2.471 74 G HA2 -0.186 3.673 3.960 -0.169 0.000 0.219 74 G HA3 -0.186 3.753 3.960 -0.035 0.000 0.219 74 G C 1.119 175.898 174.900 -0.201 0.000 1.125 74 G CA 1.471 46.486 45.100 -0.141 0.000 0.775 74 G HN -0.419 7.752 8.290 -0.038 0.096 0.548 75 L N -0.331 120.680 121.223 -0.352 0.000 2.456 75 L HA -0.163 3.926 4.340 -0.418 0.000 0.224 75 L C 0.845 177.515 176.870 -0.333 0.000 1.148 75 L CA 1.216 55.805 54.840 -0.420 0.000 0.825 75 L CB -0.502 41.193 42.059 -0.607 0.000 0.937 75 L HN -0.672 7.197 8.230 -0.376 0.135 0.450 76 A N -3.544 119.050 122.820 -0.377 0.000 2.238 76 A HA 0.001 4.088 4.320 -0.388 0.000 0.208 76 A C -0.177 176.947 177.584 -0.766 0.000 1.177 76 A CA 0.699 52.405 52.037 -0.552 0.000 0.804 76 A CB 0.089 18.709 19.000 -0.633 0.000 0.823 76 A HN -0.647 7.251 8.150 -0.347 0.044 0.482 77 H N -3.258 115.718 119.070 -0.157 0.000 2.790 77 H HA 0.234 4.718 4.556 -0.120 0.000 0.232 77 H C -0.099 175.150 175.328 -0.131 0.000 1.313 77 H CA -1.253 54.710 56.048 -0.141 0.000 1.011 77 H CB -0.280 29.381 29.762 -0.168 0.000 2.105 77 H HN -0.430 7.521 8.280 -0.258 0.174 0.580 78 L N 0.932 122.105 121.223 -0.083 0.000 2.265 78 L HA -0.277 4.005 4.340 -0.095 0.000 0.215 78 L C 0.936 177.773 176.870 -0.055 0.000 1.117 78 L CA 2.499 57.283 54.840 -0.094 0.000 0.782 78 L CB -0.115 41.858 42.059 -0.143 0.000 0.914 78 L HN 0.277 8.430 8.230 -0.128 0.000 0.441 79 D N -2.071 118.307 120.400 -0.037 0.000 2.347 79 D HA -0.049 4.575 4.640 -0.027 0.000 0.215 79 D C 0.133 176.422 176.300 -0.018 0.000 0.976 79 D CA 1.943 55.928 54.000 -0.024 0.000 0.884 79 D CB -0.098 40.690 40.800 -0.020 0.000 0.915 79 D HN 0.160 8.481 8.370 -0.034 0.028 0.526 80 N N -0.630 118.062 118.700 -0.012 0.000 2.622 80 N HA 0.263 4.979 4.740 -0.039 0.000 0.304 80 N C -0.474 175.014 175.510 -0.037 0.000 1.844 80 N CA -0.245 52.786 53.050 -0.033 0.000 0.886 80 N CB 1.316 39.774 38.487 -0.049 0.000 1.366 80 N HN -0.224 7.999 8.380 0.002 0.158 0.491 81 L N 2.611 123.831 121.223 -0.004 0.000 2.093 81 L HA -0.355 4.041 4.340 0.094 0.000 0.208 81 L C 1.476 178.404 176.870 0.097 0.000 1.085 81 L CA 4.115 59.003 54.840 0.079 0.000 0.755 81 L CB -0.149 41.962 42.059 0.087 0.000 0.904 81 L HN 0.319 8.543 8.230 -0.010 0.000 0.435 82 K N -0.786 119.609 120.400 -0.009 0.000 2.009 82 K HA -0.312 4.009 4.320 0.002 0.000 0.210 82 K C 2.351 178.946 176.600 -0.010 0.000 1.049 82 K CA 3.239 59.496 56.287 -0.049 0.000 0.929 82 K CB -0.682 31.665 32.500 -0.255 0.000 0.714 82 K HN 0.216 8.438 8.250 -0.047 0.000 0.440 83 G N -3.933 104.835 108.800 -0.054 0.000 2.422 83 G HA2 -0.148 3.789 3.960 -0.038 0.000 0.218 83 G HA3 -0.148 3.759 3.960 -0.087 0.000 0.218 83 G C 1.906 176.730 174.900 -0.127 0.000 1.146 83 G CA 1.762 46.820 45.100 -0.070 0.000 0.769 83 G HN -0.167 8.082 8.290 -0.068 0.000 0.547 84 T N 4.942 119.376 114.554 -0.201 0.000 2.821 84 T HA -0.300 3.804 4.350 -0.410 0.000 0.267 84 T C 1.189 175.593 174.700 -0.494 0.000 1.046 84 T CA 3.800 65.654 62.100 -0.409 0.000 1.139 84 T CB 0.172 68.717 68.868 -0.538 0.000 0.871 84 T HN -0.532 7.611 8.240 -0.162 0.000 0.454 85 F N -2.114 117.791 119.950 -0.074 0.000 2.693 85 F HA 0.193 4.687 4.527 -0.055 0.000 0.303 85 F C -0.348 175.445 175.800 -0.012 0.000 1.097 85 F CA -0.237 57.728 58.000 -0.058 0.000 1.330 85 F CB 0.269 39.211 39.000 -0.097 0.000 1.067 85 F HN -0.494 7.814 8.300 0.013 0.000 0.565 86 A N 1.083 123.968 122.820 0.109 0.000 1.902 86 A HA -0.341 4.080 4.320 0.169 0.000 0.217 86 A C 1.451 179.096 177.584 0.101 0.000 1.181 86 A CA 4.021 56.130 52.037 0.120 0.000 0.623 86 A CB -0.570 18.478 19.000 0.079 0.000 0.818 86 A HN -0.691 7.484 8.150 0.041 0.000 0.443 87 T N -0.430 114.162 114.554 0.064 0.000 2.708 87 T HA -0.349 4.031 4.350 0.049 0.000 0.266 87 T C 1.730 176.494 174.700 0.106 0.000 1.037 87 T CA 4.142 66.277 62.100 0.059 0.000 1.146 87 T CB -0.196 68.688 68.868 0.026 0.000 0.865 87 T HN 0.010 8.271 8.240 0.035 0.000 0.435 88 L N -0.486 120.829 121.223 0.155 0.000 2.201 88 L HA -0.226 4.265 4.340 0.252 0.000 0.212 88 L C 1.964 179.009 176.870 0.291 0.000 1.105 88 L CA 2.749 57.739 54.840 0.250 0.000 0.775 88 L CB -0.502 41.730 42.059 0.289 0.000 0.913 88 L HN -0.307 8.009 8.230 0.144 0.000 0.440 89 S N 0.946 116.770 115.700 0.207 0.000 2.348 89 S HA -0.328 4.412 4.470 0.263 -0.112 0.221 89 S C 2.008 176.702 174.600 0.156 0.000 1.033 89 S CA 3.294 61.632 58.200 0.230 0.000 1.010 89 S CB -0.442 62.900 63.200 0.237 0.000 0.891 89 S HN 0.220 8.544 8.310 0.193 0.102 0.442 90 E N 2.165 122.420 120.200 0.092 0.000 2.118 90 E HA -0.337 3.997 4.350 -0.027 0.000 0.195 90 E C 2.113 178.704 176.600 -0.016 0.000 0.992 90 E CA 2.864 59.272 56.400 0.013 0.000 0.804 90 E CB -0.127 29.584 29.700 0.020 0.000 0.741 90 E HN -0.584 7.839 8.360 0.105 0.000 0.458 91 L N -0.810 120.438 121.223 0.042 0.000 2.017 91 L HA -0.403 3.907 4.340 -0.050 0.000 0.208 91 L C 1.957 178.780 176.870 -0.077 0.000 1.073 91 L CA 3.404 58.236 54.840 -0.013 0.000 0.745 91 L CB -0.166 41.906 42.059 0.022 0.000 0.894 91 L HN -0.557 7.728 8.230 0.091 0.000 0.432 92 H N -2.130 116.943 119.070 0.005 0.000 2.423 92 H HA -0.236 4.350 4.556 0.051 0.000 0.297 92 H C 2.381 177.657 175.328 -0.087 0.000 1.075 92 H CA 4.489 60.584 56.048 0.080 0.000 1.342 92 H CB -0.229 29.764 29.762 0.385 0.000 1.395 92 H HN -0.262 8.216 8.280 0.329 0.000 0.530 93 C N -0.263 118.827 119.300 -0.350 0.000 2.587 93 C HA -0.323 3.708 4.460 -0.715 0.000 0.282 93 C C 1.151 175.936 174.990 -0.342 0.000 1.277 93 C CA 3.422 62.003 59.018 -0.728 0.000 1.702 93 C CB -0.348 26.656 27.740 -1.228 0.000 2.113 93 C HN -0.403 7.635 8.230 -0.320 0.000 0.490 94 D N -0.720 119.531 120.400 -0.248 0.000 2.194 94 D HA -0.154 4.440 4.640 -0.077 0.000 0.204 94 D C 1.154 177.272 176.300 -0.302 0.000 0.964 94 D CA 2.527 56.438 54.000 -0.149 0.000 0.846 94 D CB -0.023 40.761 40.800 -0.027 0.000 0.962 94 D HN -0.118 8.124 8.370 -0.214 0.000 0.490 95 K N -3.845 116.340 120.400 -0.358 0.000 2.262 95 K HA 0.001 4.127 4.320 -0.324 0.000 0.200 95 K C 1.490 177.759 176.600 -0.551 0.000 1.058 95 K CA 1.301 57.365 56.287 -0.372 0.000 0.974 95 K CB 1.369 33.764 32.500 -0.174 0.000 0.910 95 K HN -0.572 7.506 8.250 -0.287 0.000 0.484 96 L N -5.085 115.869 121.223 -0.449 0.000 2.477 96 L HA -0.047 4.175 4.340 -0.197 0.000 0.220 96 L C -0.518 176.269 176.870 -0.138 0.000 1.106 96 L CA 0.133 54.807 54.840 -0.277 0.000 0.851 96 L CB 0.790 42.686 42.059 -0.272 0.000 0.994 96 L HN -0.593 7.408 8.230 -0.382 0.000 0.462 97 H N -5.192 113.900 119.070 0.036 0.000 2.677 97 H HA -0.350 4.368 4.556 0.080 -0.113 0.321 97 H C -0.945 174.492 175.328 0.182 0.000 1.171 97 H CA 0.682 56.789 56.048 0.099 0.000 1.139 97 H CB -3.514 26.301 29.762 0.089 0.000 1.515 97 H HN -0.557 7.425 8.280 -0.496 0.000 0.423 98 V N 0.706 120.721 119.914 0.169 0.000 2.364 98 V HA -0.053 3.942 4.120 -0.208 0.000 0.272 98 V C -0.760 175.335 176.094 0.001 0.000 1.036 98 V CA -0.834 61.405 62.300 -0.101 0.000 0.880 98 V CB 0.542 32.192 31.823 -0.288 0.000 0.991 98 V HN -0.428 7.871 8.190 0.182 0.000 0.460 99 D N 9.113 129.519 120.400 0.010 0.000 2.472 99 D HA 0.004 4.620 4.640 -0.039 0.000 0.248 99 D C -0.140 175.892 176.300 -0.446 0.000 1.174 99 D CA -1.739 52.209 54.000 -0.088 0.000 0.883 99 D CB 1.310 42.131 40.800 0.036 0.000 1.149 99 D HN 0.130 8.600 8.370 0.167 0.000 0.488 100 P HA -0.182 3.277 4.420 -1.601 0.000 0.228 100 P C 0.596 177.583 177.300 -0.521 0.000 1.151 100 P CA 1.432 64.036 63.100 -0.827 0.000 0.770 100 P CB 0.054 31.447 31.700 -0.512 0.000 0.786 101 E N -1.086 118.933 120.200 -0.302 0.000 2.171 101 E HA -0.391 3.882 4.350 -0.128 0.000 0.197 101 E C 1.733 178.221 176.600 -0.187 0.000 0.997 101 E CA 2.920 59.219 56.400 -0.169 0.000 0.810 101 E CB -0.619 29.033 29.700 -0.079 0.000 0.738 101 E HN -0.346 8.108 8.360 -0.256 -0.248 0.467 102 N N -1.271 117.250 118.700 -0.299 0.000 2.205 102 N HA -0.282 4.390 4.740 -0.113 0.000 0.186 102 N C 2.277 177.694 175.510 -0.155 0.000 1.015 102 N CA 3.231 56.140 53.050 -0.234 0.000 0.862 102 N CB -0.216 38.094 38.487 -0.294 0.000 0.986 102 N HN -0.356 7.781 8.380 -0.378 0.016 0.429 103 F N -1.844 118.061 119.950 -0.076 0.000 2.186 103 F HA -0.214 4.266 4.527 -0.079 0.000 0.299 103 F C 2.046 177.809 175.800 -0.062 0.000 1.090 103 F CA 2.554 60.502 58.000 -0.087 0.000 1.307 103 F CB -1.099 37.823 39.000 -0.131 0.000 1.019 103 F HN -0.312 7.491 8.300 -0.616 0.128 0.489 104 R N -0.603 119.942 120.500 0.074 0.000 2.075 104 R HA -0.346 4.030 4.340 0.060 0.000 0.232 104 R C 2.334 178.631 176.300 -0.005 0.000 1.126 104 R CA 3.776 59.895 56.100 0.032 0.000 0.963 104 R CB -0.318 29.982 30.300 -0.001 0.000 0.858 104 R HN -0.772 7.511 8.270 0.021 0.000 0.435 105 L N -1.467 119.713 121.223 -0.072 0.000 2.046 105 L HA -0.356 3.860 4.340 -0.207 0.000 0.208 105 L C 1.906 178.771 176.870 -0.008 0.000 1.077 105 L CA 2.983 57.728 54.840 -0.159 0.000 0.747 105 L CB -0.416 41.441 42.059 -0.337 0.000 0.896 105 L HN -0.438 7.741 8.230 -0.085 0.000 0.432 106 L N -1.108 120.133 121.223 0.030 0.000 2.083 106 L HA -0.238 4.137 4.340 0.059 0.000 0.209 106 L C 1.724 178.612 176.870 0.029 0.000 1.083 106 L CA 2.695 57.566 54.840 0.051 0.000 0.752 106 L CB -0.593 41.509 42.059 0.072 0.000 0.899 106 L HN -0.054 8.195 8.230 0.032 0.000 0.433 107 G N -2.132 106.694 108.800 0.044 0.000 2.440 107 G HA2 -0.461 3.512 3.960 0.022 0.000 0.218 107 G HA3 -0.461 3.547 3.960 0.081 0.000 0.218 107 G C 0.959 175.902 174.900 0.072 0.000 1.154 107 G CA 2.444 47.577 45.100 0.054 0.000 0.767 107 G HN 0.055 8.381 8.290 0.060 0.000 0.552 108 N N 1.739 120.486 118.700 0.078 0.000 2.300 108 N HA -0.107 4.699 4.740 0.110 0.000 0.179 108 N C 2.329 177.898 175.510 0.099 0.000 1.016 108 N CA 2.423 55.533 53.050 0.101 0.000 0.876 108 N CB -0.056 38.494 38.487 0.105 0.000 0.979 108 N HN -0.595 7.736 8.380 0.065 0.088 0.432 109 V N 1.079 121.053 119.914 0.100 0.000 2.358 109 V HA -0.442 3.715 4.120 0.062 0.000 0.246 109 V C 1.454 177.551 176.094 0.004 0.000 1.047 109 V CA 4.424 66.762 62.300 0.064 0.000 1.035 109 V CB -0.059 31.808 31.823 0.073 0.000 0.658 109 V HN -0.427 7.828 8.190 0.109 0.000 0.452 110 L N 0.721 121.937 121.223 -0.012 0.000 2.042 110 L HA -0.347 3.952 4.340 -0.069 0.000 0.210 110 L C 1.380 178.218 176.870 -0.053 0.000 1.076 110 L CA 3.286 58.094 54.840 -0.054 0.000 0.749 110 L CB -0.409 41.584 42.059 -0.109 0.000 0.893 110 L HN -0.162 8.065 8.230 -0.005 0.000 0.432 111 V N -1.006 118.916 119.914 0.012 0.000 2.343 111 V HA -0.625 3.481 4.120 -0.023 0.000 0.247 111 V C 1.741 177.770 176.094 -0.108 0.000 1.051 111 V CA 4.844 67.156 62.300 0.020 0.000 1.036 111 V CB -0.436 31.506 31.823 0.198 0.000 0.654 111 V HN -0.417 7.803 8.190 0.051 0.000 0.451 112 C N -0.717 118.565 119.300 -0.031 0.000 2.429 112 C HA -0.481 3.966 4.460 -0.021 0.000 0.277 112 C C 2.144 177.086 174.990 -0.080 0.000 1.262 112 C CA 5.666 64.660 59.018 -0.040 0.000 1.733 112 C CB -0.447 27.284 27.740 -0.015 0.000 2.010 112 C HN -0.510 7.726 8.230 0.009 0.000 0.483 113 V N 1.089 120.951 119.914 -0.087 0.000 2.358 113 V HA -0.515 3.605 4.120 -0.000 0.000 0.246 113 V C 1.960 177.974 176.094 -0.133 0.000 1.047 113 V CA 4.643 66.901 62.300 -0.069 0.000 1.035 113 V CB -0.069 31.705 31.823 -0.081 0.000 0.658 113 V HN -0.228 7.913 8.190 -0.080 0.000 0.452 114 L N -1.102 119.962 121.223 -0.266 0.000 2.046 114 L HA -0.457 3.853 4.340 -0.050 0.000 0.208 114 L C 1.954 178.519 176.870 -0.508 0.000 1.077 114 L CA 3.304 57.931 54.840 -0.355 0.000 0.747 114 L CB -0.809 40.837 42.059 -0.688 0.000 0.896 114 L HN -0.181 7.881 8.230 -0.280 0.000 0.432 115 A N -1.236 121.135 122.820 -0.748 0.000 1.877 115 A HA -0.413 3.762 4.320 -0.243 0.000 0.216 115 A C 1.728 179.306 177.584 -0.009 0.000 1.186 115 A CA 3.000 54.861 52.037 -0.295 0.000 0.620 115 A CB -0.841 18.138 19.000 -0.036 0.000 0.822 115 A HN -0.126 7.558 8.150 -0.778 0.000 0.443 116 H N -0.491 118.506 119.070 -0.122 0.000 2.321 116 H HA -0.380 4.139 4.556 -0.061 0.000 0.300 116 H C 1.469 176.730 175.328 -0.112 0.000 1.087 116 H CA 2.871 58.868 56.048 -0.085 0.000 1.319 116 H CB 0.414 30.127 29.762 -0.082 0.000 1.379 116 H HN -0.353 7.958 8.280 0.053 0.000 0.501 117 H N -2.271 116.581 119.070 -0.363 0.000 2.363 117 H HA -0.200 3.981 4.556 -0.624 0.000 0.301 117 H C 1.244 176.215 175.328 -0.594 0.000 1.074 117 H CA 2.396 58.082 56.048 -0.605 0.000 1.354 117 H CB 0.646 29.951 29.762 -0.761 0.000 1.397 117 H HN -0.247 7.983 8.280 -0.084 0.000 0.516 118 F N -4.527 115.323 119.950 -0.166 0.000 2.714 118 F HA -0.036 4.357 4.527 -0.223 0.000 0.294 118 F C 0.201 175.965 175.800 -0.061 0.000 1.120 118 F CA 1.377 59.300 58.000 -0.129 0.000 1.398 118 F CB 1.258 40.258 39.000 -0.001 0.000 1.120 118 F HN -0.500 7.752 8.300 -0.080 0.000 0.589 119 G N -0.407 108.452 108.800 0.097 0.000 2.556 119 G HA2 -0.561 3.500 3.960 0.083 0.000 0.283 119 G HA3 -0.561 3.425 3.960 0.043 0.000 0.283 119 G C 0.264 175.260 174.900 0.160 0.000 1.177 119 G CA 0.951 46.106 45.100 0.091 0.000 0.978 119 G HN -0.283 8.044 8.290 0.062 0.000 0.554 120 K N 4.287 124.752 120.400 0.109 0.000 2.209 120 K HA -0.337 4.045 4.320 0.105 0.000 0.204 120 K C 0.828 177.497 176.600 0.115 0.000 1.048 120 K CA 2.339 58.687 56.287 0.101 0.000 0.940 120 K CB -0.424 32.113 32.500 0.062 0.000 0.729 120 K HN 0.298 8.595 8.250 0.078 0.000 0.451 121 E N -2.495 117.786 120.200 0.136 0.000 2.333 121 E HA -0.247 4.149 4.350 0.077 0.000 0.198 121 E C 0.959 177.650 176.600 0.153 0.000 1.007 121 E CA 1.543 58.016 56.400 0.120 0.000 0.845 121 E CB 0.218 29.989 29.700 0.119 0.000 0.766 121 E HN -0.702 7.724 8.360 0.142 0.019 0.507 122 F N 1.695 121.682 119.950 0.061 0.000 2.640 122 F HA 0.112 4.652 4.527 0.021 0.000 0.354 122 F C -0.967 174.866 175.800 0.055 0.000 1.213 122 F CA -1.496 56.535 58.000 0.052 0.000 1.314 122 F CB -0.966 38.087 39.000 0.090 0.000 1.679 122 F HN -0.554 7.919 8.300 0.354 0.039 0.622 123 T N 1.026 115.510 114.554 -0.116 0.000 2.766 123 T HA 0.298 4.633 4.350 -0.025 0.000 0.295 123 T C -0.646 173.944 174.700 -0.184 0.000 1.024 123 T CA -2.269 59.776 62.100 -0.093 0.000 1.018 123 T CB 0.140 68.973 68.868 -0.058 0.000 1.002 123 T HN -0.652 7.494 8.240 -0.098 0.035 0.532 124 P HA 0.046 4.410 4.420 -0.093 0.000 0.215 124 P C -0.569 176.667 177.300 -0.106 0.000 1.153 124 P CA 3.676 66.725 63.100 -0.086 0.000 0.853 124 P CB -1.700 29.983 31.700 -0.029 0.000 0.788 125 P HA -0.135 4.253 4.420 -0.054 0.000 0.217 125 P C 1.349 178.590 177.300 -0.097 0.000 1.151 125 P CA 2.735 65.792 63.100 -0.071 0.000 0.828 125 P CB -0.337 31.335 31.700 -0.048 0.000 0.788 126 V N -1.058 118.758 119.914 -0.162 0.000 2.358 126 V HA -0.556 3.541 4.120 -0.039 0.000 0.246 126 V C 1.585 177.525 176.094 -0.257 0.000 1.047 126 V CA 4.388 66.589 62.300 -0.165 0.000 1.035 126 V CB -0.337 31.359 31.823 -0.211 0.000 0.658 126 V HN -0.791 7.291 8.190 -0.180 0.000 0.452 127 Q N -0.085 119.359 119.800 -0.594 0.000 2.096 127 Q HA -0.433 3.589 4.340 -0.529 0.000 0.204 127 Q C 2.028 178.014 176.000 -0.022 0.000 0.982 127 Q CA 3.598 59.138 55.803 -0.438 0.000 0.850 127 Q CB -0.084 28.469 28.738 -0.308 0.000 0.901 127 Q HN 0.037 7.922 8.270 -0.641 0.000 0.422 128 A N -1.560 121.236 122.820 -0.041 0.000 1.940 128 A HA -0.316 4.026 4.320 0.036 0.000 0.219 128 A C 1.825 179.426 177.584 0.027 0.000 1.176 128 A CA 2.847 54.891 52.037 0.012 0.000 0.631 128 A CB -1.019 17.977 19.000 -0.006 0.000 0.814 128 A HN -0.260 7.839 8.150 -0.085 0.000 0.446 129 A N -1.414 121.411 122.820 0.008 0.000 1.877 129 A HA -0.264 4.024 4.320 -0.054 0.000 0.216 129 A C 2.035 179.587 177.584 -0.053 0.000 1.186 129 A CA 2.819 54.831 52.037 -0.041 0.000 0.620 129 A CB -0.695 18.259 19.000 -0.077 0.000 0.822 129 A HN -0.536 7.612 8.150 -0.004 0.000 0.443 130 Y N -2.080 118.258 120.300 0.064 0.000 2.293 130 Y HA -0.416 4.226 4.550 0.153 0.000 0.291 130 Y C 2.537 178.527 175.900 0.149 0.000 1.137 130 Y CA 4.402 62.599 58.100 0.161 0.000 1.202 130 Y CB -0.200 38.449 38.460 0.316 0.000 0.990 130 Y HN -0.408 8.063 8.280 0.317 0.000 0.537 131 Q N -1.464 118.478 119.800 0.237 0.000 2.084 131 Q HA -0.381 4.076 4.340 0.195 0.000 0.202 131 Q C 2.434 178.495 176.000 0.102 0.000 0.978 131 Q CA 3.093 58.996 55.803 0.167 0.000 0.844 131 Q CB -0.755 28.059 28.738 0.127 0.000 0.898 131 Q HN 0.179 8.494 8.270 0.216 0.085 0.426 132 K N 0.066 120.500 120.400 0.057 0.000 2.057 132 K HA -0.280 4.056 4.320 0.028 0.000 0.207 132 K C 2.591 179.192 176.600 0.001 0.000 1.049 132 K CA 3.268 59.566 56.287 0.019 0.000 0.931 132 K CB -0.164 32.330 32.500 -0.010 0.000 0.714 132 K HN -0.615 7.665 8.250 0.050 0.000 0.440 133 V N -0.450 119.452 119.914 -0.020 0.000 2.261 133 V HA -0.464 3.597 4.120 -0.100 0.000 0.246 133 V C 1.702 177.823 176.094 0.046 0.000 1.047 133 V CA 4.330 66.597 62.300 -0.055 0.000 1.015 133 V CB 0.029 31.758 31.823 -0.157 0.000 0.642 133 V HN -0.555 7.618 8.190 -0.027 0.000 0.446 134 V N -3.503 116.515 119.914 0.173 0.000 2.490 134 V HA -0.476 3.828 4.120 0.306 0.000 0.250 134 V C 1.320 177.476 176.094 0.103 0.000 1.061 134 V CA 3.924 66.354 62.300 0.216 0.000 1.064 134 V CB -0.618 31.344 31.823 0.232 0.000 0.670 134 V HN -0.054 8.255 8.190 0.200 0.000 0.461 135 A N -0.205 122.658 122.820 0.072 0.000 1.898 135 A HA -0.225 4.123 4.320 0.047 0.000 0.216 135 A C 1.973 179.562 177.584 0.009 0.000 1.181 135 A CA 3.397 55.459 52.037 0.042 0.000 0.620 135 A CB -0.914 18.110 19.000 0.040 0.000 0.819 135 A HN -0.052 8.145 8.150 0.078 0.000 0.442 136 G N -1.426 107.368 108.800 -0.009 0.000 2.418 136 G HA2 -0.310 3.634 3.960 -0.027 0.000 0.217 136 G HA3 -0.310 3.624 3.960 -0.044 0.000 0.217 136 G C 1.356 176.207 174.900 -0.082 0.000 1.158 136 G CA 1.932 47.010 45.100 -0.038 0.000 0.771 136 G HN -0.192 8.019 8.290 -0.003 0.077 0.545 137 V N 2.843 122.682 119.914 -0.125 0.000 2.358 137 V HA -0.515 3.375 4.120 -0.384 0.000 0.246 137 V C 1.530 177.431 176.094 -0.321 0.000 1.047 137 V CA 3.960 66.074 62.300 -0.310 0.000 1.035 137 V CB -0.179 31.446 31.823 -0.331 0.000 0.658 137 V HN -0.071 8.068 8.190 -0.084 0.000 0.452 138 A N -0.935 121.805 122.820 -0.134 0.000 1.902 138 A HA -0.407 3.840 4.320 -0.122 0.000 0.217 138 A C 1.793 179.359 177.584 -0.030 0.000 1.181 138 A CA 3.493 55.499 52.037 -0.053 0.000 0.623 138 A CB -0.850 18.198 19.000 0.080 0.000 0.818 138 A HN 0.024 8.139 8.150 -0.058 0.000 0.443 139 N N -1.948 116.739 118.700 -0.022 0.000 2.188 139 N HA -0.355 4.409 4.740 0.040 0.000 0.184 139 N C 1.663 177.186 175.510 0.022 0.000 1.018 139 N CA 2.809 55.867 53.050 0.014 0.000 0.858 139 N CB 0.053 38.548 38.487 0.013 0.000 0.989 139 N HN -0.288 8.076 8.380 -0.027 0.000 0.426 140 A N -0.742 122.054 122.820 -0.040 0.000 1.902 140 A HA -0.249 4.092 4.320 0.034 0.000 0.217 140 A C 2.117 179.712 177.584 0.017 0.000 1.181 140 A CA 2.711 54.750 52.037 0.003 0.000 0.623 140 A CB -0.061 18.964 19.000 0.041 0.000 0.818 140 A HN -0.413 7.688 8.150 -0.081 0.000 0.443 141 L N -2.568 118.536 121.223 -0.198 0.000 2.291 141 L HA -0.273 3.981 4.340 -0.143 0.000 0.214 141 L C 1.587 178.511 176.870 0.091 0.000 1.120 141 L CA 2.189 56.867 54.840 -0.271 0.000 0.799 141 L CB -0.044 41.376 42.059 -1.065 0.000 0.925 141 L HN -0.031 8.003 8.230 -0.326 0.000 0.446 142 A N -4.158 118.737 122.820 0.125 0.000 2.169 142 A HA -0.290 3.992 4.320 -0.063 0.000 0.212 142 A C 1.011 178.762 177.584 0.279 0.000 1.153 142 A CA 2.086 54.186 52.037 0.106 0.000 0.756 142 A CB -0.680 18.321 19.000 0.003 0.000 0.813 142 A HN -0.291 7.782 8.150 0.064 0.115 0.471 143 H N -0.740 118.438 119.070 0.179 0.000 2.423 143 H HA -0.182 4.450 4.556 0.126 0.000 0.297 143 H C 1.187 176.633 175.328 0.197 0.000 1.075 143 H CA 2.621 58.760 56.048 0.152 0.000 1.342 143 H CB 0.345 30.166 29.762 0.098 0.000 1.395 143 H HN -0.684 7.639 8.280 0.336 0.159 0.530 144 K N -3.243 117.267 120.400 0.183 0.000 2.437 144 K HA 0.102 4.384 4.320 -0.064 0.000 0.198 144 K C -0.010 176.706 176.600 0.193 0.000 1.024 144 K CA -1.389 54.950 56.287 0.087 0.000 1.148 144 K CB -0.443 32.120 32.500 0.104 0.000 0.860 144 K HN -0.613 7.824 8.250 0.311 0.000 0.515 145 Y N -0.164 120.201 120.300 0.109 0.000 2.397 145 Y HA -0.362 4.290 4.550 0.170 0.000 0.335 145 Y C -0.245 175.745 175.900 0.151 0.000 1.213 145 Y CA 1.771 59.950 58.100 0.132 0.000 1.391 145 Y CB 0.704 39.214 38.460 0.083 0.000 1.293 145 Y HN -0.715 7.848 8.280 0.566 0.057 0.557 146 H N 0.000 119.136 119.070 0.109 0.000 2.539 146 H HA 0.000 4.595 4.556 0.065 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 8.203 8.280 -0.128 0.000 0.496