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 1hbb_1_B 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 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 2 H N 5.733 124.777 119.070 -0.042 0.000 2.882 2 H HA 0.454 5.010 4.556 -0.000 0.000 0.258 2 H C -1.373 173.926 175.328 -0.047 0.000 1.579 2 H CA -0.280 55.744 56.048 -0.039 0.000 1.340 2 H CB 0.759 30.503 29.762 -0.029 0.000 1.645 2 H HN 0.413 8.693 8.280 -0.000 0.000 0.541 3 L N 4.872 125.911 121.223 -0.307 0.000 2.298 3 L HA 0.123 4.463 4.340 0.001 0.000 0.284 3 L C 0.732 177.389 176.870 -0.355 0.000 1.013 3 L CA -0.398 54.264 54.840 -0.297 0.000 0.824 3 L CB 1.641 43.583 42.059 -0.195 0.000 1.221 3 L HN 0.602 8.832 8.230 -0.000 0.000 0.418 4 T N 2.587 116.930 114.554 -0.352 0.000 2.855 4 T HA 0.156 4.507 4.350 0.001 0.000 0.314 4 T C -1.493 173.107 174.700 -0.167 0.000 1.077 4 T CA -0.908 61.042 62.100 -0.250 0.000 1.095 4 T CB 0.753 69.520 68.868 -0.168 0.000 0.987 4 T HN 0.544 8.784 8.240 -0.000 0.000 0.546 5 P HA -0.116 4.304 4.420 -0.000 0.000 0.216 5 P C 1.180 178.428 177.300 -0.087 0.000 1.150 5 P CA 1.155 64.197 63.100 -0.096 0.000 0.843 5 P CB 0.125 31.783 31.700 -0.070 0.000 0.787 6 E N 0.029 120.181 120.200 -0.080 0.000 2.347 6 E HA -0.111 4.240 4.350 0.001 0.000 0.196 6 E C 1.962 178.515 176.600 -0.079 0.000 1.008 6 E CA 0.724 57.084 56.400 -0.066 0.000 0.852 6 E CB -0.297 29.373 29.700 -0.051 0.000 0.783 6 E HN 0.506 8.866 8.360 -0.000 0.000 0.505 7 E N 0.253 120.390 120.200 -0.105 0.000 2.122 7 E HA -0.082 4.269 4.350 0.001 0.000 0.190 7 E C 1.941 178.454 176.600 -0.145 0.000 0.977 7 E CA 0.541 56.867 56.400 -0.123 0.000 0.820 7 E CB 0.086 29.701 29.700 -0.143 0.000 0.770 7 E HN -0.006 8.354 8.360 -0.000 0.000 0.462 8 K N 1.013 121.328 120.400 -0.142 0.000 2.148 8 K HA -0.121 4.200 4.320 0.001 0.000 0.204 8 K C 2.256 178.789 176.600 -0.112 0.000 1.050 8 K CA 1.450 57.650 56.287 -0.145 0.000 0.942 8 K CB -0.013 32.408 32.500 -0.132 0.000 0.724 8 K HN 0.045 8.295 8.250 -0.000 0.000 0.446 9 S N -0.179 115.471 115.700 -0.084 0.000 2.371 9 S HA -0.029 4.441 4.470 0.001 0.000 0.224 9 S C 2.171 176.749 174.600 -0.036 0.000 1.029 9 S CA 0.769 58.937 58.200 -0.052 0.000 0.978 9 S CB -0.274 62.902 63.200 -0.041 0.000 0.833 9 S HN 0.338 8.648 8.310 -0.000 0.000 0.466 10 A N 1.350 124.141 122.820 -0.048 0.000 1.902 10 A HA 0.080 4.400 4.320 0.001 0.000 0.217 10 A C 2.427 180.013 177.584 0.003 0.000 1.181 10 A CA 1.679 53.703 52.037 -0.023 0.000 0.623 10 A CB -1.179 17.797 19.000 -0.040 0.000 0.818 10 A HN 0.472 8.622 8.150 -0.000 0.000 0.443 11 V N -0.535 119.317 119.914 -0.104 0.000 2.261 11 V HA -0.226 3.894 4.120 0.001 0.000 0.246 11 V C 2.779 178.899 176.094 0.044 0.000 1.047 11 V CA 2.546 64.710 62.300 -0.227 0.000 1.015 11 V CB -1.125 30.395 31.823 -0.505 0.000 0.642 11 V HN 0.596 8.786 8.190 -0.000 0.000 0.446 12 T N 0.096 114.651 114.554 0.001 0.000 2.746 12 T HA -0.152 4.199 4.350 0.001 0.000 0.267 12 T C 2.022 176.797 174.700 0.126 0.000 1.039 12 T CA 1.578 63.720 62.100 0.069 0.000 1.142 12 T CB -0.409 68.455 68.868 -0.006 0.000 0.866 12 T HN 0.568 8.808 8.240 -0.000 0.000 0.444 13 A N 1.093 123.962 122.820 0.081 0.000 1.865 13 A HA -0.051 4.270 4.320 0.001 0.000 0.217 13 A C 2.258 179.892 177.584 0.084 0.000 1.191 13 A CA 1.473 53.551 52.037 0.069 0.000 0.623 13 A CB -0.970 18.052 19.000 0.038 0.000 0.826 13 A HN 0.418 8.568 8.150 -0.000 0.000 0.444 14 L N -1.381 119.901 121.223 0.098 0.000 2.017 14 L HA -0.151 4.190 4.340 0.001 0.000 0.208 14 L C 2.376 179.280 176.870 0.057 0.000 1.073 14 L CA 1.749 56.574 54.840 -0.026 0.000 0.745 14 L CB -0.420 41.625 42.059 -0.023 0.000 0.894 14 L HN 0.696 8.926 8.230 -0.000 0.000 0.432 15 W N 0.279 121.637 121.300 0.097 0.000 2.387 15 W HA -0.183 4.478 4.660 0.001 0.000 0.272 15 W C 1.920 178.501 176.519 0.104 0.000 1.224 15 W CA 1.252 58.683 57.345 0.144 0.000 1.210 15 W CB -0.332 29.247 29.460 0.199 0.000 1.125 15 W HN 0.395 8.575 8.180 -0.000 0.000 0.572 16 G N 0.653 109.555 108.800 0.169 0.000 2.432 16 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 16 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 16 G C 1.492 176.409 174.900 0.029 0.000 1.135 16 G CA 0.824 45.979 45.100 0.091 0.000 0.767 16 G HN 0.278 8.568 8.290 -0.000 0.000 0.550 17 K N -0.169 120.255 120.400 0.041 0.000 2.400 17 K HA 0.196 4.517 4.320 0.001 0.000 0.194 17 K C 0.296 176.967 176.600 0.118 0.000 1.033 17 K CA -0.268 56.094 56.287 0.125 0.000 1.021 17 K CB 0.624 33.300 32.500 0.293 0.000 0.808 17 K HN 0.145 8.395 8.250 -0.000 0.000 0.505 18 V N 2.995 122.863 119.914 -0.076 0.000 2.614 18 V HA -0.009 4.111 4.120 0.001 0.000 0.291 18 V C 0.246 176.191 176.094 -0.248 0.000 1.049 18 V CA -0.693 61.461 62.300 -0.245 0.000 1.038 18 V CB 0.907 32.238 31.823 -0.821 0.000 0.980 18 V HN 0.239 8.429 8.190 -0.000 0.000 0.481 19 N N 4.205 122.801 118.700 -0.174 0.000 2.645 19 N HA 0.063 4.803 4.740 0.001 0.000 0.233 19 N C 0.830 176.257 175.510 -0.138 0.000 1.058 19 N CA 0.066 53.045 53.050 -0.117 0.000 0.942 19 N CB 1.293 39.741 38.487 -0.066 0.000 1.210 19 N HN 0.555 8.935 8.380 -0.000 0.000 0.512 20 V N 2.472 122.308 119.914 -0.131 0.000 2.453 20 V HA -0.223 3.898 4.120 0.001 0.000 0.252 20 V C 1.273 177.352 176.094 -0.025 0.000 1.068 20 V CA 1.995 64.255 62.300 -0.067 0.000 1.070 20 V CB -0.239 31.622 31.823 0.065 0.000 0.664 20 V HN 0.469 8.659 8.190 -0.000 0.000 0.461 21 D N 0.283 120.672 120.400 -0.019 0.000 2.092 21 D HA -0.232 4.408 4.640 0.001 0.000 0.193 21 D C 2.116 178.403 176.300 -0.022 0.000 0.994 21 D CA 2.179 56.173 54.000 -0.010 0.000 0.828 21 D CB -0.283 40.513 40.800 -0.007 0.000 0.963 21 D HN 0.859 9.229 8.370 -0.000 0.000 0.450 22 E N 0.919 121.100 120.200 -0.031 0.000 2.047 22 E HA -0.129 4.222 4.350 0.001 0.000 0.191 22 E C 2.192 178.766 176.600 -0.043 0.000 0.987 22 E CA 0.854 57.242 56.400 -0.021 0.000 0.799 22 E CB 0.044 29.743 29.700 -0.002 0.000 0.752 22 E HN -0.009 8.351 8.360 -0.000 0.000 0.449 23 V N 1.243 121.090 119.914 -0.111 0.000 2.407 23 V HA -0.167 3.954 4.120 0.001 0.000 0.248 23 V C 2.493 178.516 176.094 -0.118 0.000 1.055 23 V CA 1.829 64.009 62.300 -0.199 0.000 1.049 23 V CB -0.919 30.712 31.823 -0.319 0.000 0.662 23 V HN 0.542 8.732 8.190 -0.000 0.000 0.455 24 G N 0.239 109.000 108.800 -0.066 0.000 2.446 24 G HA2 -0.186 3.774 3.960 0.001 0.000 0.217 24 G HA3 -0.186 3.774 3.960 0.001 0.000 0.217 24 G C 1.632 176.512 174.900 -0.033 0.000 1.168 24 G CA 0.996 46.076 45.100 -0.034 0.000 0.771 24 G HN 0.577 8.867 8.290 -0.000 0.000 0.551 25 G N 0.031 108.815 108.800 -0.027 0.000 2.402 25 G HA2 -0.104 3.857 3.960 0.001 0.000 0.216 25 G HA3 -0.104 3.857 3.960 0.001 0.000 0.216 25 G C 1.647 176.533 174.900 -0.024 0.000 1.162 25 G CA 0.998 46.086 45.100 -0.019 0.000 0.777 25 G HN 0.399 8.689 8.290 -0.000 0.000 0.539 26 E N 0.567 120.750 120.200 -0.029 0.000 2.047 26 E HA -0.059 4.292 4.350 0.001 0.000 0.191 26 E C 2.974 179.546 176.600 -0.046 0.000 0.987 26 E CA 0.961 57.347 56.400 -0.024 0.000 0.799 26 E CB -0.204 29.497 29.700 0.002 0.000 0.752 26 E HN 0.338 8.698 8.360 -0.000 0.000 0.449 27 A N 1.146 123.927 122.820 -0.065 0.000 1.873 27 A HA -0.162 4.159 4.320 0.001 0.000 0.215 27 A C 2.214 179.776 177.584 -0.036 0.000 1.186 27 A CA 1.115 53.114 52.037 -0.063 0.000 0.616 27 A CB -0.654 18.293 19.000 -0.088 0.000 0.823 27 A HN 0.234 8.384 8.150 -0.000 0.000 0.442 28 L N 0.025 121.231 121.223 -0.029 0.000 2.046 28 L HA -0.005 4.336 4.340 0.001 0.000 0.208 28 L C 2.450 179.295 176.870 -0.042 0.000 1.077 28 L CA 2.173 57.000 54.840 -0.021 0.000 0.747 28 L CB -0.930 41.124 42.059 -0.008 0.000 0.896 28 L HN 0.331 8.561 8.230 -0.000 0.000 0.432 29 G N -0.910 107.866 108.800 -0.040 0.000 2.433 29 G HA2 -0.272 3.689 3.960 0.001 0.000 0.216 29 G HA3 -0.272 3.689 3.960 0.001 0.000 0.216 29 G C 1.751 176.619 174.900 -0.054 0.000 1.186 29 G CA 0.794 45.868 45.100 -0.044 0.000 0.779 29 G HN 0.357 8.647 8.290 -0.000 0.000 0.543 30 R N -0.492 119.974 120.500 -0.058 0.000 2.105 30 R HA -0.028 4.313 4.340 0.001 0.000 0.239 30 R C 2.534 178.786 176.300 -0.080 0.000 1.135 30 R CA 1.183 57.235 56.100 -0.080 0.000 0.967 30 R CB -0.531 29.720 30.300 -0.081 0.000 0.861 30 R HN 0.387 8.657 8.270 -0.000 0.000 0.442 31 L N 1.162 122.372 121.223 -0.022 0.000 2.012 31 L HA -0.181 4.160 4.340 0.001 0.000 0.210 31 L C 1.936 178.794 176.870 -0.019 0.000 1.073 31 L CA 1.737 56.604 54.840 0.045 0.000 0.748 31 L CB -0.275 41.830 42.059 0.077 0.000 0.891 31 L HN 0.140 8.370 8.230 -0.000 0.000 0.431 32 L N -1.740 119.461 121.223 -0.037 0.000 2.201 32 L HA -0.142 4.199 4.340 0.001 0.000 0.212 32 L C 2.255 179.073 176.870 -0.086 0.000 1.105 32 L CA 0.581 55.397 54.840 -0.040 0.000 0.775 32 L CB -0.557 41.484 42.059 -0.031 0.000 0.913 32 L HN 0.177 8.407 8.230 -0.000 0.000 0.440 33 V N -1.106 118.740 119.914 -0.114 0.000 2.426 33 V HA -0.121 3.999 4.120 0.001 0.000 0.242 33 V C 2.306 178.264 176.094 -0.228 0.000 1.036 33 V CA 0.955 63.175 62.300 -0.132 0.000 1.044 33 V CB 0.291 32.049 31.823 -0.109 0.000 0.688 33 V HN 0.139 8.329 8.190 -0.000 0.000 0.462 34 V N -1.254 118.446 119.914 -0.357 0.000 2.453 34 V HA -0.120 4.001 4.120 0.001 0.000 0.247 34 V C 0.826 176.346 176.094 -0.955 0.000 1.048 34 V CA 1.356 63.263 62.300 -0.654 0.000 1.049 34 V CB -0.619 30.719 31.823 -0.809 0.000 0.672 34 V HN 0.621 8.811 8.190 -0.000 0.000 0.457 35 Y N 0.102 120.149 120.300 -0.422 0.000 2.747 35 Y HA 0.403 4.964 4.550 0.017 0.000 0.362 35 Y C -1.730 173.689 175.900 -0.801 0.000 1.026 35 Y CA -3.121 54.374 58.100 -1.008 0.000 1.135 35 Y CB 0.182 37.921 38.460 -1.203 0.000 1.175 35 Y HN 0.153 8.433 8.280 -0.000 0.000 0.643 36 P HA -0.206 4.214 4.420 -0.000 0.000 0.220 36 P C 1.179 178.495 177.300 0.026 0.000 1.144 36 P CA 1.599 64.654 63.100 -0.076 0.000 0.800 36 P CB -0.082 31.632 31.700 0.022 0.000 0.772 37 W N 0.860 122.214 121.300 0.089 0.000 2.421 37 W HA -0.100 4.552 4.660 -0.013 0.000 0.270 37 W C 1.689 178.231 176.519 0.039 0.000 1.233 37 W CA 1.531 58.900 57.345 0.039 0.000 1.226 37 W CB -2.516 26.962 29.460 0.030 0.000 1.121 37 W HN -0.040 8.140 8.180 -0.000 0.000 0.579 38 T N -1.379 113.108 114.554 -0.111 0.000 3.051 38 T HA -0.173 4.178 4.350 0.001 0.000 0.269 38 T C 1.493 176.331 174.700 0.230 0.000 1.127 38 T CA 1.473 63.637 62.100 0.107 0.000 1.107 38 T CB -0.553 68.360 68.868 0.074 0.000 0.898 38 T HN 0.483 8.723 8.240 -0.000 0.000 0.517 39 Q N 0.988 120.870 119.800 0.136 0.000 2.437 39 Q HA -0.048 4.293 4.340 0.001 0.000 0.210 39 Q C 2.514 178.522 176.000 0.013 0.000 0.972 39 Q CA 0.832 56.745 55.803 0.182 0.000 0.903 39 Q CB -0.288 28.512 28.738 0.103 0.000 0.967 39 Q HN 0.764 9.034 8.270 -0.000 0.000 0.486 40 R N -0.052 120.342 120.500 -0.178 0.000 2.170 40 R HA -0.169 4.172 4.340 0.001 0.000 0.242 40 R C 1.005 176.952 176.300 -0.588 0.000 1.145 40 R CA 1.567 57.416 56.100 -0.419 0.000 0.984 40 R CB -0.534 29.402 30.300 -0.606 0.000 0.869 40 R HN 0.201 8.471 8.270 -0.000 0.000 0.455 41 F N -0.090 119.609 119.950 -0.418 0.000 2.743 41 F HA 0.211 4.735 4.527 -0.005 0.000 0.297 41 F C 0.503 175.650 175.800 -1.088 0.000 1.131 41 F CA 0.057 57.568 58.000 -0.815 0.000 1.426 41 F CB 0.238 38.557 39.000 -1.136 0.000 1.116 41 F HN -0.123 8.177 8.300 -0.000 0.000 0.583 42 F N 0.245 120.069 119.950 -0.211 0.000 2.928 42 F HA 0.217 4.743 4.527 -0.002 0.000 0.337 42 F C 1.531 177.190 175.800 -0.235 0.000 1.259 42 F CA -0.988 56.699 58.000 -0.521 0.000 1.267 42 F CB -0.754 37.731 39.000 -0.858 0.000 0.986 42 F HN 0.059 8.359 8.300 -0.000 0.000 0.507 43 E N -0.656 119.524 120.200 -0.033 0.000 2.338 43 E HA -0.141 4.209 4.350 0.001 0.000 0.197 43 E C 1.620 178.283 176.600 0.105 0.000 1.007 43 E CA 1.322 57.745 56.400 0.037 0.000 0.849 43 E CB -0.193 29.508 29.700 0.001 0.000 0.774 43 E HN 0.407 8.767 8.360 -0.000 0.000 0.506 44 S N -0.293 115.497 115.700 0.150 0.000 2.593 44 S HA 0.045 4.516 4.470 0.001 0.000 0.217 44 S C 1.161 175.991 174.600 0.384 0.000 0.966 44 S CA -0.330 58.004 58.200 0.224 0.000 0.914 44 S CB -0.306 63.021 63.200 0.211 0.000 0.776 44 S HN 0.119 8.429 8.310 -0.000 0.000 0.523 45 F N 2.662 122.675 119.950 0.104 0.000 2.710 45 F HA 0.404 4.933 4.527 0.003 0.000 0.298 45 F C 1.955 177.787 175.800 0.054 0.000 1.137 45 F CA -0.378 57.673 58.000 0.085 0.000 1.444 45 F CB -0.625 38.436 39.000 0.101 0.000 1.111 45 F HN 0.490 8.790 8.300 -0.000 0.000 0.580 46 G N 0.165 109.103 108.800 0.230 0.000 2.503 46 G HA2 -0.277 3.684 3.960 0.001 0.000 0.235 46 G HA3 -0.277 3.684 3.960 0.001 0.000 0.235 46 G C -0.688 174.281 174.900 0.115 0.000 1.179 46 G CA -0.266 44.913 45.100 0.131 0.000 0.944 46 G HN 0.202 8.492 8.290 -0.000 0.000 0.580 47 D N 1.223 121.671 120.400 0.080 0.000 2.346 47 D HA 0.473 5.114 4.640 0.001 0.000 0.260 47 D C 1.192 177.530 176.300 0.064 0.000 1.252 47 D CA 0.216 54.252 54.000 0.060 0.000 0.895 47 D CB 0.055 40.879 40.800 0.039 0.000 1.097 47 D HN 0.475 8.845 8.370 -0.000 0.000 0.489 48 L N 3.022 124.283 121.223 0.062 0.000 3.267 48 L HA 0.094 4.434 4.340 0.001 0.000 0.289 48 L C 1.845 178.734 176.870 0.032 0.000 1.260 48 L CA -0.176 54.696 54.840 0.053 0.000 1.034 48 L CB 0.184 42.288 42.059 0.074 0.000 1.413 48 L HN 0.372 8.602 8.230 -0.000 0.000 0.594 49 S N -1.024 114.692 115.700 0.027 0.000 2.419 49 S HA -0.062 4.409 4.470 0.001 0.000 0.233 49 S C 1.057 175.663 174.600 0.009 0.000 1.016 49 S CA 1.064 59.275 58.200 0.019 0.000 0.974 49 S CB -0.423 62.787 63.200 0.018 0.000 0.786 49 S HN 0.523 8.833 8.310 -0.000 0.000 0.492 50 T N -3.480 111.077 114.554 0.005 0.000 2.865 50 T HA 0.596 4.947 4.350 0.001 0.000 0.294 50 T C -2.793 171.900 174.700 -0.011 0.000 1.119 50 T CA -1.750 60.347 62.100 -0.005 0.000 1.007 50 T CB 1.409 70.274 68.868 -0.004 0.000 1.225 50 T HN -0.197 8.043 8.240 -0.000 0.000 0.515 51 P HA -0.044 4.376 4.420 -0.000 0.000 0.215 51 P C 0.998 178.284 177.300 -0.023 0.000 1.153 51 P CA 1.077 64.159 63.100 -0.030 0.000 0.853 51 P CB 0.019 31.695 31.700 -0.039 0.000 0.788 52 D N -0.512 119.877 120.400 -0.018 0.000 2.144 52 D HA -0.091 4.549 4.640 0.001 0.000 0.200 52 D C 1.967 178.262 176.300 -0.008 0.000 0.978 52 D CA 1.390 55.381 54.000 -0.014 0.000 0.833 52 D CB -0.457 40.335 40.800 -0.013 0.000 0.961 52 D HN 0.095 8.465 8.370 -0.000 0.000 0.470 53 A N 1.012 123.830 122.820 -0.003 0.000 1.933 53 A HA -0.115 4.206 4.320 0.001 0.000 0.218 53 A C 2.543 180.133 177.584 0.010 0.000 1.175 53 A CA 1.060 53.100 52.037 0.006 0.000 0.628 53 A CB -0.581 18.426 19.000 0.013 0.000 0.814 53 A HN 0.118 8.268 8.150 -0.000 0.000 0.444 54 V N -0.123 119.794 119.914 0.005 0.000 2.273 54 V HA -0.222 3.898 4.120 0.001 0.000 0.242 54 V C 2.638 178.730 176.094 -0.004 0.000 1.035 54 V CA 1.836 64.139 62.300 0.006 0.000 1.013 54 V CB -0.656 31.162 31.823 -0.008 0.000 0.652 54 V HN 0.484 8.674 8.190 -0.000 0.000 0.452 55 M N 0.746 120.337 119.600 -0.015 0.000 2.144 55 M HA -0.108 4.372 4.480 0.001 0.000 0.260 55 M C 2.075 178.366 176.300 -0.015 0.000 1.067 55 M CA 2.128 57.417 55.300 -0.019 0.000 1.095 55 M CB -1.687 30.898 32.600 -0.025 0.000 1.365 55 M HN 0.468 8.758 8.290 -0.000 0.000 0.406 56 G N -0.373 108.420 108.800 -0.013 0.000 2.986 56 G HA2 -0.071 3.890 3.960 0.001 0.000 0.213 56 G HA3 -0.071 3.890 3.960 0.001 0.000 0.213 56 G C 0.641 175.531 174.900 -0.016 0.000 1.156 56 G CA -0.283 44.808 45.100 -0.014 0.000 0.763 56 G HN 0.398 8.688 8.290 -0.000 0.000 0.547 57 N N 1.761 120.454 118.700 -0.012 0.000 2.414 57 N HA 0.042 4.783 4.740 0.001 0.000 0.268 57 N C -1.051 174.430 175.510 -0.048 0.000 1.286 57 N CA -1.276 51.764 53.050 -0.018 0.000 0.896 57 N CB 1.892 40.387 38.487 0.013 0.000 1.093 57 N HN 0.005 8.385 8.380 -0.000 0.000 0.480 58 P HA -0.147 4.273 4.420 -0.000 0.000 0.218 58 P C 0.663 177.882 177.300 -0.135 0.000 1.148 58 P CA 1.450 64.504 63.100 -0.076 0.000 0.822 58 P CB 0.393 32.055 31.700 -0.062 0.000 0.784 59 K N -0.408 119.857 120.400 -0.225 0.000 2.103 59 K HA -0.018 4.303 4.320 0.001 0.000 0.204 59 K C 2.127 178.432 176.600 -0.491 0.000 1.052 59 K CA 0.939 56.928 56.287 -0.497 0.000 0.945 59 K CB -0.638 31.354 32.500 -0.847 0.000 0.722 59 K HN 0.013 8.263 8.250 -0.000 0.000 0.443 60 V N 2.315 122.104 119.914 -0.208 0.000 2.358 60 V HA -0.226 3.894 4.120 0.001 0.000 0.246 60 V C 2.079 178.179 176.094 0.009 0.000 1.047 60 V CA 1.645 63.958 62.300 0.020 0.000 1.035 60 V CB -0.376 31.476 31.823 0.049 0.000 0.658 60 V HN 0.289 8.479 8.190 -0.000 0.000 0.452 61 K N 0.417 120.797 120.400 -0.033 0.000 2.057 61 K HA -0.114 4.207 4.320 0.001 0.000 0.207 61 K C 2.300 178.893 176.600 -0.011 0.000 1.049 61 K CA 1.517 57.792 56.287 -0.020 0.000 0.931 61 K CB -0.389 32.094 32.500 -0.028 0.000 0.714 61 K HN 0.475 8.725 8.250 -0.000 0.000 0.440 62 A N 0.992 123.796 122.820 -0.026 0.000 1.898 62 A HA -0.193 4.128 4.320 0.001 0.000 0.216 62 A C 1.972 179.586 177.584 0.050 0.000 1.181 62 A CA 1.580 53.614 52.037 -0.005 0.000 0.620 62 A CB -0.661 18.316 19.000 -0.040 0.000 0.819 62 A HN 0.315 8.465 8.150 -0.000 0.000 0.442 63 H N -0.328 118.739 119.070 -0.006 0.000 2.326 63 H HA 0.003 4.559 4.556 -0.000 0.000 0.301 63 H C 2.231 177.620 175.328 0.103 0.000 1.081 63 H CA 1.754 57.870 56.048 0.113 0.000 1.334 63 H CB -0.580 29.360 29.762 0.295 0.000 1.385 63 H HN 0.351 8.631 8.280 -0.000 0.000 0.504 64 G N 0.547 109.368 108.800 0.035 0.000 2.469 64 G HA2 -0.370 3.591 3.960 0.001 0.000 0.220 64 G HA3 -0.370 3.591 3.960 0.001 0.000 0.220 64 G C 1.682 176.564 174.900 -0.030 0.000 1.136 64 G CA 1.084 46.175 45.100 -0.015 0.000 0.759 64 G HN 0.523 8.813 8.290 -0.000 0.000 0.562 65 K N 0.657 121.048 120.400 -0.015 0.000 2.097 65 K HA -0.020 4.300 4.320 0.001 0.000 0.205 65 K C 2.323 178.932 176.600 0.015 0.000 1.050 65 K CA 1.446 57.737 56.287 0.007 0.000 0.938 65 K CB -0.236 32.270 32.500 0.011 0.000 0.718 65 K HN 0.309 8.559 8.250 -0.000 0.000 0.442 66 K N 0.701 121.084 120.400 -0.028 0.000 2.001 66 K HA -0.094 4.227 4.320 0.001 0.000 0.208 66 K C 1.975 178.564 176.600 -0.018 0.000 1.048 66 K CA 1.423 57.694 56.287 -0.027 0.000 0.932 66 K CB -0.035 32.428 32.500 -0.062 0.000 0.715 66 K HN 0.035 8.285 8.250 -0.000 0.000 0.437 67 V N 1.984 121.833 119.914 -0.109 0.000 2.287 67 V HA -0.270 3.851 4.120 0.001 0.000 0.248 67 V C 2.396 178.557 176.094 0.113 0.000 1.053 67 V CA 1.600 63.896 62.300 -0.007 0.000 1.027 67 V CB -0.332 31.460 31.823 -0.051 0.000 0.646 67 V HN 0.409 8.599 8.190 -0.000 0.000 0.447 68 L N -0.015 121.269 121.223 0.102 0.000 2.217 68 L HA -0.046 4.295 4.340 0.001 0.000 0.211 68 L C 2.461 179.519 176.870 0.314 0.000 1.107 68 L CA 1.500 56.467 54.840 0.212 0.000 0.783 68 L CB -1.011 41.140 42.059 0.154 0.000 0.919 68 L HN 0.506 8.736 8.230 -0.000 0.000 0.442 69 G N -0.431 108.492 108.800 0.205 0.000 2.433 69 G HA2 -0.277 3.683 3.960 0.001 0.000 0.216 69 G HA3 -0.277 3.683 3.960 0.001 0.000 0.216 69 G C 1.730 176.760 174.900 0.218 0.000 1.186 69 G CA 0.775 45.992 45.100 0.195 0.000 0.779 69 G HN 0.475 8.765 8.290 -0.000 0.000 0.543 70 A N 0.269 123.220 122.820 0.218 0.000 1.940 70 A HA 0.026 4.347 4.320 0.001 0.000 0.219 70 A C 2.192 179.987 177.584 0.351 0.000 1.176 70 A CA 1.657 53.842 52.037 0.246 0.000 0.631 70 A CB -0.565 18.601 19.000 0.277 0.000 0.814 70 A HN 0.420 8.570 8.150 -0.000 0.000 0.446 71 F N 1.603 121.690 119.950 0.228 0.000 2.134 71 F HA -0.168 4.358 4.527 -0.002 0.000 0.299 71 F C 2.542 178.393 175.800 0.086 0.000 1.097 71 F CA 1.926 60.044 58.000 0.198 0.000 1.264 71 F CB -0.288 38.770 39.000 0.097 0.000 1.001 71 F HN 0.221 8.521 8.300 -0.000 0.000 0.479 72 S N 0.228 116.129 115.700 0.335 0.000 2.383 72 S HA -0.219 4.252 4.470 0.001 0.000 0.229 72 S C 1.504 176.106 174.600 0.004 0.000 1.030 72 S CA 1.509 59.831 58.200 0.203 0.000 1.002 72 S CB -0.565 62.934 63.200 0.498 0.000 0.829 72 S HN 0.442 8.752 8.310 -0.000 0.000 0.467 73 D N 1.462 121.888 120.400 0.043 0.000 2.144 73 D HA -0.008 4.632 4.640 0.001 0.000 0.199 73 D C 2.180 178.428 176.300 -0.087 0.000 0.984 73 D CA 1.184 55.177 54.000 -0.012 0.000 0.834 73 D CB -0.899 39.899 40.800 -0.004 0.000 0.955 73 D HN 0.465 8.835 8.370 -0.000 0.000 0.465 74 G N 0.707 109.412 108.800 -0.158 0.000 2.442 74 G HA2 -0.204 3.757 3.960 0.001 0.000 0.219 74 G HA3 -0.204 3.757 3.960 0.001 0.000 0.219 74 G C 1.558 176.308 174.900 -0.250 0.000 1.141 74 G CA 0.149 45.138 45.100 -0.184 0.000 0.763 74 G HN 0.274 8.564 8.290 -0.000 0.000 0.554 75 L N 0.450 121.440 121.223 -0.390 0.000 2.456 75 L HA 0.034 4.375 4.340 0.001 0.000 0.224 75 L C 2.825 179.503 176.870 -0.319 0.000 1.148 75 L CA 0.797 55.379 54.840 -0.430 0.000 0.825 75 L CB -0.194 41.493 42.059 -0.620 0.000 0.937 75 L HN 0.367 8.597 8.230 -0.000 0.000 0.450 76 A N -1.812 120.805 122.820 -0.339 0.000 2.348 76 A HA 0.050 4.371 4.320 0.001 0.000 0.224 76 A C 0.477 177.604 177.584 -0.763 0.000 1.227 76 A CA 0.029 51.775 52.037 -0.485 0.000 0.885 76 A CB -0.317 18.391 19.000 -0.486 0.000 0.933 76 A HN 0.500 8.650 8.150 -0.000 0.000 0.506 77 H N -1.305 117.668 119.070 -0.161 0.000 2.676 77 H HA 0.273 4.829 4.556 0.000 0.000 0.238 77 H C 0.629 175.871 175.328 -0.143 0.000 1.276 77 H CA -0.490 55.469 56.048 -0.148 0.000 0.983 77 H CB 0.493 30.150 29.762 -0.174 0.000 2.000 77 H HN 0.173 8.453 8.280 -0.000 0.000 0.584 78 L N 0.691 121.852 121.223 -0.104 0.000 2.349 78 L HA -0.133 4.208 4.340 0.001 0.000 0.220 78 L C 1.613 178.440 176.870 -0.072 0.000 1.130 78 L CA 1.484 56.256 54.840 -0.113 0.000 0.791 78 L CB -0.202 41.762 42.059 -0.158 0.000 0.918 78 L HN 0.475 8.705 8.230 -0.000 0.000 0.444 79 D N -0.939 119.431 120.400 -0.051 0.000 2.162 79 D HA -0.085 4.555 4.640 0.001 0.000 0.203 79 D C 0.754 177.037 176.300 -0.028 0.000 0.967 79 D CA 0.725 54.703 54.000 -0.035 0.000 0.840 79 D CB 0.193 40.979 40.800 -0.024 0.000 0.972 79 D HN 0.207 8.577 8.370 -0.000 0.000 0.482 80 N N -0.018 118.671 118.700 -0.019 0.000 2.733 80 N HA 0.141 4.881 4.740 0.001 0.000 0.271 80 N C 0.593 176.073 175.510 -0.050 0.000 1.720 80 N CA -0.058 52.967 53.050 -0.041 0.000 0.803 80 N CB 0.086 38.543 38.487 -0.050 0.000 1.208 80 N HN -0.044 8.336 8.380 -0.000 0.000 0.498 81 L N 0.468 121.677 121.223 -0.024 0.000 2.056 81 L HA -0.064 4.276 4.340 0.001 0.000 0.207 81 L C 2.089 178.987 176.870 0.047 0.000 1.078 81 L CA 0.944 55.818 54.840 0.056 0.000 0.749 81 L CB -0.134 41.978 42.059 0.088 0.000 0.901 81 L HN 0.345 8.575 8.230 -0.000 0.000 0.433 82 K N 0.186 120.532 120.400 -0.089 0.000 2.032 82 K HA -0.160 4.160 4.320 0.001 0.000 0.209 82 K C 2.134 178.623 176.600 -0.184 0.000 1.048 82 K CA 1.603 57.717 56.287 -0.289 0.000 0.927 82 K CB -0.652 31.557 32.500 -0.485 0.000 0.712 82 K HN 0.416 8.666 8.250 -0.000 0.000 0.441 83 G N 0.970 109.695 108.800 -0.126 0.000 2.421 83 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 83 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 83 G C 1.534 176.366 174.900 -0.114 0.000 1.171 83 G CA 1.342 46.389 45.100 -0.088 0.000 0.775 83 G HN 0.222 8.512 8.290 -0.000 0.000 0.543 84 T N 1.081 115.514 114.554 -0.202 0.000 2.635 84 T HA -0.133 4.217 4.350 0.001 0.000 0.267 84 T C 1.780 176.228 174.700 -0.420 0.000 1.040 84 T CA 1.230 63.091 62.100 -0.398 0.000 1.156 84 T CB -0.322 68.216 68.868 -0.551 0.000 0.863 84 T HN 0.215 8.455 8.240 -0.000 0.000 0.430 85 F N 0.856 120.774 119.950 -0.053 0.000 2.765 85 F HA 0.490 5.021 4.527 0.007 0.000 0.302 85 F C 2.084 177.922 175.800 0.065 0.000 1.111 85 F CA -0.636 57.354 58.000 -0.016 0.000 1.359 85 F CB -0.674 38.293 39.000 -0.055 0.000 1.097 85 F HN 0.104 8.404 8.300 -0.000 0.000 0.577 86 A N 0.345 123.303 122.820 0.229 0.000 1.883 86 A HA -0.251 4.070 4.320 0.001 0.000 0.217 86 A C 2.393 180.073 177.584 0.159 0.000 1.186 86 A CA 2.603 54.808 52.037 0.280 0.000 0.624 86 A CB -1.308 17.845 19.000 0.255 0.000 0.822 86 A HN 0.398 8.548 8.150 -0.000 0.000 0.444 87 T N -2.420 112.195 114.554 0.102 0.000 2.867 87 T HA -0.045 4.305 4.350 0.001 0.000 0.268 87 T C 1.675 176.444 174.700 0.114 0.000 1.057 87 T CA 1.307 63.453 62.100 0.077 0.000 1.136 87 T CB -0.310 68.583 68.868 0.042 0.000 0.874 87 T HN 0.085 8.325 8.240 -0.000 0.000 0.466 88 L N 1.619 122.945 121.223 0.173 0.000 2.093 88 L HA 0.113 4.453 4.340 0.001 0.000 0.208 88 L C 2.930 179.974 176.870 0.291 0.000 1.085 88 L CA 1.346 56.344 54.840 0.264 0.000 0.755 88 L CB -1.310 40.938 42.059 0.315 0.000 0.904 88 L HN 0.405 8.635 8.230 -0.000 0.000 0.435 89 S N -0.759 115.067 115.700 0.209 0.000 2.359 89 S HA -0.225 4.245 4.470 0.001 0.000 0.224 89 S C 1.894 176.545 174.600 0.085 0.000 1.035 89 S CA 1.622 59.936 58.200 0.190 0.000 1.018 89 S CB -0.140 63.186 63.200 0.210 0.000 0.876 89 S HN 0.543 8.853 8.310 -0.000 0.000 0.448 90 E N 0.230 120.453 120.200 0.039 0.000 2.085 90 E HA -0.163 4.187 4.350 0.001 0.000 0.194 90 E C 2.118 178.690 176.600 -0.047 0.000 0.994 90 E CA 1.391 57.774 56.400 -0.029 0.000 0.801 90 E CB -0.304 29.392 29.700 -0.006 0.000 0.743 90 E HN 0.453 8.813 8.360 -0.000 0.000 0.453 91 L N 0.441 121.674 121.223 0.017 0.000 2.017 91 L HA -0.205 4.135 4.340 0.001 0.000 0.208 91 L C 2.070 178.879 176.870 -0.101 0.000 1.073 91 L CA 1.945 56.763 54.840 -0.036 0.000 0.745 91 L CB -0.289 41.769 42.059 -0.001 0.000 0.894 91 L HN 0.101 8.331 8.230 -0.000 0.000 0.432 92 H N -2.015 117.042 119.070 -0.021 0.000 2.387 92 H HA -0.203 4.354 4.556 0.002 0.000 0.299 92 H C 2.355 177.614 175.328 -0.116 0.000 1.099 92 H CA 1.900 57.980 56.048 0.053 0.000 1.315 92 H CB -0.560 29.427 29.762 0.374 0.000 1.380 92 H HN 0.575 8.855 8.280 -0.000 0.000 0.513 93 C N 0.412 119.487 119.300 -0.375 0.000 2.610 93 C HA -0.106 4.355 4.460 0.001 0.000 0.285 93 C C 2.315 177.096 174.990 -0.348 0.000 1.267 93 C CA 1.192 59.738 59.018 -0.787 0.000 1.716 93 C CB -0.527 26.447 27.740 -1.276 0.000 2.117 93 C HN 0.560 8.790 8.230 -0.000 0.000 0.481 94 D N 0.060 120.305 120.400 -0.257 0.000 2.183 94 D HA -0.044 4.597 4.640 0.001 0.000 0.203 94 D C 2.109 178.246 176.300 -0.271 0.000 0.969 94 D CA 1.253 55.165 54.000 -0.147 0.000 0.842 94 D CB -0.213 40.571 40.800 -0.026 0.000 0.957 94 D HN 0.444 8.814 8.370 -0.000 0.000 0.484 95 K N -0.358 119.840 120.400 -0.338 0.000 2.240 95 K HA 0.267 4.588 4.320 0.001 0.000 0.202 95 K C 2.068 178.323 176.600 -0.574 0.000 1.053 95 K CA 0.147 56.214 56.287 -0.367 0.000 0.973 95 K CB 0.090 32.475 32.500 -0.192 0.000 0.924 95 K HN -0.003 8.247 8.250 -0.000 0.000 0.477 96 L N 0.136 121.086 121.223 -0.455 0.000 2.270 96 L HA 0.054 4.395 4.340 0.001 0.000 0.210 96 L C -0.283 176.457 176.870 -0.217 0.000 1.104 96 L CA 0.263 54.913 54.840 -0.316 0.000 0.804 96 L CB -0.521 41.358 42.059 -0.300 0.000 0.937 96 L HN 0.419 8.649 8.230 -0.000 0.000 0.450 97 H N -0.949 118.135 119.070 0.023 0.000 2.756 97 H HA -0.096 4.459 4.556 -0.001 0.000 0.315 97 H C -0.385 175.047 175.328 0.174 0.000 1.210 97 H CA 0.105 56.209 56.048 0.093 0.000 1.150 97 H CB -2.201 27.617 29.762 0.093 0.000 1.463 97 H HN 0.084 8.364 8.280 -0.000 0.000 0.427 98 V N 1.620 121.625 119.914 0.152 0.000 2.364 98 V HA 0.042 4.163 4.120 0.001 0.000 0.272 98 V C 0.977 177.061 176.094 -0.016 0.000 1.036 98 V CA -0.561 61.669 62.300 -0.117 0.000 0.880 98 V CB 1.700 33.317 31.823 -0.342 0.000 0.991 98 V HN 0.316 8.506 8.190 -0.000 0.000 0.460 99 D N 7.925 128.328 120.400 0.006 0.000 2.487 99 D HA 0.068 4.709 4.640 0.001 0.000 0.243 99 D C -1.465 174.547 176.300 -0.480 0.000 1.154 99 D CA -1.617 52.311 54.000 -0.121 0.000 0.876 99 D CB 1.772 42.584 40.800 0.021 0.000 1.161 99 D HN 0.228 8.598 8.370 -0.000 0.000 0.478 100 P HA -0.141 4.279 4.420 -0.000 0.000 0.221 100 P C 0.952 177.949 177.300 -0.505 0.000 1.145 100 P CA 0.762 63.382 63.100 -0.800 0.000 0.795 100 P CB 0.276 31.642 31.700 -0.557 0.000 0.775 101 E N 0.441 120.457 120.200 -0.307 0.000 2.209 101 E HA -0.206 4.145 4.350 0.001 0.000 0.196 101 E C 1.554 178.049 176.600 -0.175 0.000 0.993 101 E CA 1.493 57.796 56.400 -0.163 0.000 0.819 101 E CB -1.155 28.501 29.700 -0.074 0.000 0.745 101 E HN 0.277 8.637 8.360 -0.000 0.000 0.477 102 N N -1.065 117.465 118.700 -0.285 0.000 2.149 102 N HA -0.156 4.584 4.740 0.001 0.000 0.188 102 N C 1.215 176.640 175.510 -0.141 0.000 1.019 102 N CA 1.422 54.337 53.050 -0.225 0.000 0.857 102 N CB -0.234 38.071 38.487 -0.303 0.000 0.997 102 N HN 0.166 8.546 8.380 -0.000 0.000 0.426 103 F N 1.103 121.007 119.950 -0.077 0.000 2.234 103 F HA -0.017 4.512 4.527 0.003 0.000 0.299 103 F C 2.094 177.854 175.800 -0.068 0.000 1.087 103 F CA 0.768 58.714 58.000 -0.090 0.000 1.340 103 F CB -0.519 38.401 39.000 -0.135 0.000 1.031 103 F HN 0.020 8.320 8.300 -0.000 0.000 0.500 104 R N 0.266 120.807 120.500 0.068 0.000 2.093 104 R HA 0.011 4.351 4.340 0.001 0.000 0.224 104 R C 2.192 178.485 176.300 -0.011 0.000 1.101 104 R CA 0.951 57.069 56.100 0.031 0.000 0.979 104 R CB -0.857 29.446 30.300 0.005 0.000 0.877 104 R HN 0.317 8.587 8.270 -0.000 0.000 0.441 105 L N 0.908 122.084 121.223 -0.078 0.000 2.017 105 L HA -0.194 4.147 4.340 0.001 0.000 0.208 105 L C 2.511 179.354 176.870 -0.045 0.000 1.073 105 L CA 0.863 55.596 54.840 -0.177 0.000 0.745 105 L CB -0.523 41.309 42.059 -0.378 0.000 0.894 105 L HN 0.136 8.366 8.230 -0.000 0.000 0.432 106 L N 0.388 121.616 121.223 0.007 0.000 2.042 106 L HA -0.118 4.223 4.340 0.001 0.000 0.210 106 L C 2.364 179.242 176.870 0.014 0.000 1.076 106 L CA 2.174 57.034 54.840 0.034 0.000 0.749 106 L CB -1.130 40.969 42.059 0.067 0.000 0.893 106 L HN 0.164 8.394 8.230 -0.000 0.000 0.432 107 G N -0.791 108.029 108.800 0.033 0.000 2.446 107 G HA2 -0.340 3.621 3.960 0.001 0.000 0.217 107 G HA3 -0.340 3.621 3.960 0.001 0.000 0.217 107 G C 1.468 176.403 174.900 0.058 0.000 1.168 107 G CA 0.917 46.046 45.100 0.047 0.000 0.771 107 G HN 0.458 8.748 8.290 -0.000 0.000 0.551 108 N N 0.284 119.020 118.700 0.060 0.000 2.120 108 N HA -0.094 4.647 4.740 0.001 0.000 0.188 108 N C 2.355 177.910 175.510 0.076 0.000 1.024 108 N CA 1.093 54.191 53.050 0.080 0.000 0.852 108 N CB -0.602 37.930 38.487 0.076 0.000 1.003 108 N HN 0.190 8.570 8.380 -0.000 0.000 0.424 109 V N 1.426 121.385 119.914 0.074 0.000 2.295 109 V HA -0.190 3.931 4.120 0.001 0.000 0.246 109 V C 2.386 178.472 176.094 -0.013 0.000 1.049 109 V CA 1.119 63.451 62.300 0.053 0.000 1.024 109 V CB -0.573 31.297 31.823 0.077 0.000 0.648 109 V HN 0.211 8.401 8.190 -0.000 0.000 0.447 110 L N 0.074 121.277 121.223 -0.034 0.000 2.012 110 L HA -0.149 4.191 4.340 0.001 0.000 0.210 110 L C 2.361 179.174 176.870 -0.095 0.000 1.073 110 L CA 1.945 56.732 54.840 -0.088 0.000 0.748 110 L CB -0.556 41.418 42.059 -0.142 0.000 0.891 110 L HN 0.138 8.368 8.230 -0.000 0.000 0.431 111 V N -1.076 118.827 119.914 -0.019 0.000 2.332 111 V HA -0.372 3.749 4.120 0.001 0.000 0.248 111 V C 2.619 178.634 176.094 -0.131 0.000 1.055 111 V CA 1.944 64.239 62.300 -0.010 0.000 1.038 111 V CB -0.940 30.996 31.823 0.190 0.000 0.651 111 V HN 0.671 8.861 8.190 -0.000 0.000 0.450 112 C N -0.863 118.407 119.300 -0.049 0.000 2.440 112 C HA -0.077 4.384 4.460 0.001 0.000 0.278 112 C C 2.744 177.685 174.990 -0.081 0.000 1.295 112 C CA 0.637 59.629 59.018 -0.043 0.000 1.738 112 C CB -0.798 26.937 27.740 -0.008 0.000 1.987 112 C HN 0.444 8.674 8.230 -0.000 0.000 0.492 113 V N 1.113 120.961 119.914 -0.110 0.000 2.343 113 V HA -0.210 3.911 4.120 0.001 0.000 0.247 113 V C 2.337 178.320 176.094 -0.185 0.000 1.051 113 V CA 1.836 64.072 62.300 -0.107 0.000 1.036 113 V CB -0.583 31.139 31.823 -0.168 0.000 0.654 113 V HN 0.555 8.745 8.190 -0.000 0.000 0.451 114 L N -0.027 120.986 121.223 -0.350 0.000 2.093 114 L HA -0.128 4.212 4.340 0.001 0.000 0.208 114 L C 2.695 179.260 176.870 -0.508 0.000 1.085 114 L CA 1.442 56.017 54.840 -0.442 0.000 0.755 114 L CB -0.795 40.799 42.059 -0.775 0.000 0.904 114 L HN 0.362 8.592 8.230 -0.000 0.000 0.435 115 A N -1.024 121.401 122.820 -0.657 0.000 1.898 115 A HA -0.253 4.068 4.320 0.001 0.000 0.216 115 A C 2.260 179.847 177.584 0.004 0.000 1.181 115 A CA 1.418 53.280 52.037 -0.291 0.000 0.620 115 A CB -0.909 18.061 19.000 -0.050 0.000 0.819 115 A HN 0.481 8.631 8.150 -0.000 0.000 0.442 116 H N -1.229 117.803 119.070 -0.063 0.000 2.319 116 H HA -0.183 4.374 4.556 0.002 0.000 0.299 116 H C 2.022 177.329 175.328 -0.036 0.000 1.092 116 H CA 2.052 58.096 56.048 -0.006 0.000 1.302 116 H CB -0.142 29.647 29.762 0.044 0.000 1.373 116 H HN 0.718 8.998 8.280 -0.000 0.000 0.497 117 H N -1.322 117.573 119.070 -0.292 0.000 2.333 117 H HA -0.089 4.468 4.556 0.002 0.000 0.302 117 H C 1.744 176.689 175.328 -0.638 0.000 1.075 117 H CA 1.122 56.850 56.048 -0.532 0.000 1.348 117 H CB -0.009 29.365 29.762 -0.646 0.000 1.393 117 H HN 0.331 8.611 8.280 -0.000 0.000 0.509 118 F N 0.545 120.490 119.950 -0.008 0.000 2.776 118 F HA 0.143 4.670 4.527 -0.000 0.000 0.300 118 F C 1.925 177.749 175.800 0.039 0.000 1.116 118 F CA 0.500 58.513 58.000 0.022 0.000 1.375 118 F CB -0.019 39.029 39.000 0.080 0.000 1.109 118 F HN 0.252 8.552 8.300 -0.000 0.000 0.585 119 G N 1.894 110.768 108.800 0.123 0.000 2.634 119 G HA2 -0.462 3.499 3.960 0.001 0.000 0.309 119 G HA3 -0.462 3.499 3.960 0.001 0.000 0.309 119 G C 1.532 176.540 174.900 0.181 0.000 1.265 119 G CA 0.778 45.940 45.100 0.104 0.000 0.998 119 G HN 0.325 8.615 8.290 -0.000 0.000 0.551 120 K N 1.480 121.958 120.400 0.131 0.000 2.281 120 K HA -0.096 4.224 4.320 0.001 0.000 0.203 120 K C 2.018 178.708 176.600 0.150 0.000 1.046 120 K CA 2.316 58.678 56.287 0.124 0.000 0.938 120 K CB -0.338 32.210 32.500 0.080 0.000 0.737 120 K HN 0.734 8.984 8.250 -0.000 0.000 0.458 121 E N -0.097 120.220 120.200 0.196 0.000 2.268 121 E HA -0.092 4.258 4.350 0.001 0.000 0.195 121 E C -0.331 176.400 176.600 0.218 0.000 0.995 121 E CA 0.153 56.670 56.400 0.196 0.000 0.836 121 E CB -0.039 29.818 29.700 0.262 0.000 0.763 121 E HN 0.280 8.640 8.360 -0.000 0.000 0.491 122 F N 2.370 122.386 119.950 0.111 0.000 2.573 122 F HA 0.080 4.606 4.527 -0.003 0.000 0.349 122 F C 0.269 176.114 175.800 0.075 0.000 1.213 122 F CA -0.425 57.624 58.000 0.083 0.000 1.300 122 F CB -0.270 38.798 39.000 0.113 0.000 1.661 122 F HN -0.215 8.085 8.300 -0.000 0.000 0.616 123 T N 2.073 116.582 114.554 -0.075 0.000 2.856 123 T HA 0.173 4.524 4.350 0.001 0.000 0.306 123 T C -1.566 173.038 174.700 -0.161 0.000 1.062 123 T CA -1.375 60.682 62.100 -0.072 0.000 1.083 123 T CB 1.092 69.934 68.868 -0.042 0.000 0.984 123 T HN 0.200 8.440 8.240 -0.000 0.000 0.542 124 P HA -0.082 4.338 4.420 -0.000 0.000 0.216 124 P C -1.377 175.864 177.300 -0.099 0.000 1.157 124 P CA 1.531 64.591 63.100 -0.067 0.000 0.880 124 P CB -1.179 30.510 31.700 -0.018 0.000 0.791 125 P HA -0.046 4.374 4.420 -0.000 0.000 0.221 125 P C 1.586 178.814 177.300 -0.120 0.000 1.150 125 P CA 0.863 63.914 63.100 -0.081 0.000 0.800 125 P CB -0.381 31.285 31.700 -0.056 0.000 0.787 126 V N 0.173 119.970 119.914 -0.195 0.000 2.453 126 V HA -0.209 3.912 4.120 0.001 0.000 0.247 126 V C 2.819 178.726 176.094 -0.311 0.000 1.048 126 V CA 1.680 63.847 62.300 -0.222 0.000 1.049 126 V CB -1.072 30.609 31.823 -0.237 0.000 0.672 126 V HN 0.172 8.362 8.190 -0.000 0.000 0.457 127 Q N 0.256 119.710 119.800 -0.576 0.000 2.050 127 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 127 Q C 2.253 178.230 176.000 -0.040 0.000 0.980 127 Q CA 2.126 57.678 55.803 -0.419 0.000 0.840 127 Q CB -0.284 28.300 28.738 -0.256 0.000 0.898 127 Q HN 0.603 8.873 8.270 -0.000 0.000 0.424 128 A N 0.886 123.674 122.820 -0.054 0.000 1.940 128 A HA -0.172 4.148 4.320 0.001 0.000 0.219 128 A C 2.283 179.867 177.584 -0.000 0.000 1.176 128 A CA 1.898 53.933 52.037 -0.004 0.000 0.631 128 A CB -0.976 18.014 19.000 -0.017 0.000 0.814 128 A HN 0.595 8.745 8.150 -0.000 0.000 0.446 129 A N -1.561 121.238 122.820 -0.035 0.000 1.873 129 A HA -0.064 4.257 4.320 0.001 0.000 0.215 129 A C 2.091 179.623 177.584 -0.087 0.000 1.186 129 A CA 1.528 53.511 52.037 -0.090 0.000 0.616 129 A CB -0.840 18.068 19.000 -0.154 0.000 0.823 129 A HN 0.556 8.706 8.150 -0.000 0.000 0.442 130 Y N 0.376 120.694 120.300 0.030 0.000 2.274 130 Y HA -0.218 4.331 4.550 -0.002 0.000 0.290 130 Y C 2.852 178.826 175.900 0.123 0.000 1.145 130 Y CA 1.737 59.914 58.100 0.128 0.000 1.203 130 Y CB -0.079 38.558 38.460 0.294 0.000 0.984 130 Y HN 0.325 8.605 8.280 -0.000 0.000 0.533 131 Q N 0.434 120.365 119.800 0.219 0.000 2.084 131 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 131 Q C 2.090 178.148 176.000 0.097 0.000 0.978 131 Q CA 1.465 57.361 55.803 0.156 0.000 0.844 131 Q CB -0.345 28.463 28.738 0.117 0.000 0.898 131 Q HN 0.488 8.758 8.270 -0.000 0.000 0.426 132 K N -0.050 120.381 120.400 0.051 0.000 2.057 132 K HA -0.098 4.223 4.320 0.001 0.000 0.207 132 K C 2.229 178.828 176.600 -0.001 0.000 1.049 132 K CA 1.213 57.510 56.287 0.016 0.000 0.931 132 K CB -0.098 32.393 32.500 -0.016 0.000 0.714 132 K HN -0.027 8.223 8.250 -0.000 0.000 0.440 133 V N 0.676 120.577 119.914 -0.021 0.000 2.261 133 V HA -0.226 3.894 4.120 0.001 0.000 0.246 133 V C 2.189 178.302 176.094 0.032 0.000 1.047 133 V CA 1.518 63.785 62.300 -0.055 0.000 1.015 133 V CB -0.291 31.437 31.823 -0.159 0.000 0.642 133 V HN 0.119 8.309 8.190 -0.000 0.000 0.446 134 V N 0.016 120.023 119.914 0.154 0.000 2.407 134 V HA -0.266 3.855 4.120 0.001 0.000 0.248 134 V C 2.624 178.779 176.094 0.102 0.000 1.055 134 V CA 2.081 64.505 62.300 0.207 0.000 1.049 134 V CB -0.733 31.232 31.823 0.236 0.000 0.662 134 V HN 0.571 8.761 8.190 -0.000 0.000 0.455 135 A N -0.111 122.751 122.820 0.070 0.000 1.898 135 A HA -0.039 4.282 4.320 0.001 0.000 0.216 135 A C 2.392 179.982 177.584 0.010 0.000 1.181 135 A CA 1.744 53.805 52.037 0.041 0.000 0.620 135 A CB -1.120 17.904 19.000 0.040 0.000 0.819 135 A HN 0.530 8.680 8.150 -0.000 0.000 0.442 136 G N -0.520 108.276 108.800 -0.006 0.000 2.418 136 G HA2 -0.106 3.855 3.960 0.001 0.000 0.217 136 G HA3 -0.106 3.855 3.960 0.001 0.000 0.217 136 G C 1.503 176.362 174.900 -0.069 0.000 1.158 136 G CA 1.263 46.344 45.100 -0.032 0.000 0.771 136 G HN 0.304 8.594 8.290 -0.000 0.000 0.545 137 V N 1.522 121.376 119.914 -0.101 0.000 2.307 137 V HA -0.104 4.017 4.120 0.001 0.000 0.245 137 V C 3.333 179.256 176.094 -0.285 0.000 1.045 137 V CA 1.959 64.104 62.300 -0.258 0.000 1.024 137 V CB -0.852 30.819 31.823 -0.255 0.000 0.651 137 V HN 0.470 8.660 8.190 -0.000 0.000 0.449 138 A N 0.303 123.054 122.820 -0.116 0.000 1.908 138 A HA -0.298 4.023 4.320 0.001 0.000 0.218 138 A C 2.045 179.615 177.584 -0.023 0.000 1.181 138 A CA 2.426 54.438 52.037 -0.041 0.000 0.627 138 A CB -0.898 18.145 19.000 0.072 0.000 0.818 138 A HN 0.710 8.860 8.150 -0.000 0.000 0.445 139 N N -0.071 118.618 118.700 -0.018 0.000 2.120 139 N HA -0.077 4.664 4.740 0.001 0.000 0.188 139 N C 2.008 177.537 175.510 0.032 0.000 1.024 139 N CA 0.986 54.047 53.050 0.018 0.000 0.852 139 N CB -0.258 38.238 38.487 0.015 0.000 1.003 139 N HN 0.503 8.883 8.380 -0.000 0.000 0.424 140 A N 1.325 124.125 122.820 -0.034 0.000 1.902 140 A HA -0.084 4.237 4.320 0.001 0.000 0.217 140 A C 2.109 179.743 177.584 0.083 0.000 1.181 140 A CA 1.038 53.077 52.037 0.003 0.000 0.623 140 A CB -0.670 18.339 19.000 0.016 0.000 0.818 140 A HN 0.202 8.352 8.150 -0.000 0.000 0.443 141 L N -1.230 119.888 121.223 -0.176 0.000 2.275 141 L HA -0.100 4.241 4.340 0.001 0.000 0.215 141 L C 2.650 179.594 176.870 0.123 0.000 1.119 141 L CA 0.804 55.483 54.840 -0.268 0.000 0.790 141 L CB -0.189 41.224 42.059 -1.077 0.000 0.919 141 L HN 0.455 8.685 8.230 -0.000 0.000 0.443 142 A N -1.134 121.794 122.820 0.181 0.000 2.267 142 A HA -0.088 4.232 4.320 0.001 0.000 0.213 142 A C 1.875 179.646 177.584 0.313 0.000 1.192 142 A CA 0.435 52.601 52.037 0.215 0.000 0.851 142 A CB -0.659 18.355 19.000 0.023 0.000 0.881 142 A HN 0.629 8.779 8.150 -0.000 0.000 0.494 143 H N -0.295 118.885 119.070 0.184 0.000 2.422 143 H HA 0.014 4.569 4.556 -0.001 0.000 0.298 143 H C 1.082 176.530 175.328 0.199 0.000 1.098 143 H CA 1.839 57.980 56.048 0.156 0.000 1.315 143 H CB 0.105 29.926 29.762 0.100 0.000 1.382 143 H HN 0.135 8.415 8.280 -0.000 0.000 0.523 144 K N 0.625 120.845 120.400 -0.299 0.000 2.417 144 K HA 0.036 4.356 4.320 0.001 0.000 0.196 144 K C -0.693 175.960 176.600 0.089 0.000 1.023 144 K CA -0.163 55.980 56.287 -0.240 0.000 1.122 144 K CB -0.088 32.243 32.500 -0.283 0.000 0.850 144 K HN 0.342 8.592 8.250 -0.000 0.000 0.521 145 Y N 1.480 121.808 120.300 0.046 0.000 2.336 145 Y HA 0.067 4.625 4.550 0.014 0.000 0.331 145 Y C 1.120 177.087 175.900 0.112 0.000 1.211 145 Y CA 0.062 58.202 58.100 0.066 0.000 1.346 145 Y CB 0.551 39.038 38.460 0.045 0.000 1.271 145 Y HN 0.297 8.577 8.280 -0.000 0.000 0.538 146 H N 0.000 119.147 119.070 0.128 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.094 56.048 0.076 0.000 1.023 146 H CB 0.000 29.777 29.762 0.025 0.000 1.292 146 H HN 0.000 8.280 8.280 -0.000 0.000 0.496