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 1myo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MCDKEFMWAL KNGDLDEVKD YVAKGEDVNR TLEGGRKPLH YAADCGQLEI DATA SEQUENCE LEFLLLKGAD INAPDKHHIT PLLSAVYEGH VSCVKLLLSK GADKTVKGPD DATA SEQUENCE GLTALEATDN QAIKALLQ 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 M HA 0.000 4.489 4.480 0.016 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.626 32.600 0.042 0.000 1.302 2 C N -1.272 118.056 119.300 0.046 0.000 3.034 2 C HA 0.213 4.702 4.460 0.048 0.000 0.292 2 C C -0.167 174.860 174.990 0.062 0.000 1.956 2 C CA -1.258 57.800 59.018 0.067 0.000 1.141 2 C CB 0.402 28.215 27.740 0.121 0.000 2.091 2 C HN -0.308 7.939 8.230 0.028 0.000 0.631 3 D N 4.127 124.532 120.400 0.008 0.000 2.158 3 D HA -0.355 4.246 4.640 -0.064 0.000 0.197 3 D C 1.825 178.156 176.300 0.051 0.000 0.995 3 D CA 2.502 56.488 54.000 -0.023 0.000 0.846 3 D CB -0.352 40.404 40.800 -0.075 0.000 0.941 3 D HN 0.473 8.839 8.370 -0.006 0.000 0.456 4 K N -0.741 119.695 120.400 0.061 0.000 1.988 4 K HA -0.413 3.984 4.320 0.128 0.000 0.221 4 K C 2.154 178.860 176.600 0.175 0.000 1.053 4 K CA 3.619 59.968 56.287 0.103 0.000 0.959 4 K CB -0.594 31.929 32.500 0.038 0.000 0.728 4 K HN 0.180 8.435 8.250 0.039 0.018 0.447 5 E N -0.980 119.309 120.200 0.148 0.000 2.049 5 E HA -0.333 4.133 4.350 0.193 0.000 0.198 5 E C 2.339 179.078 176.600 0.233 0.000 1.007 5 E CA 2.938 59.454 56.400 0.193 0.000 0.809 5 E CB -0.313 29.500 29.700 0.189 0.000 0.749 5 E HN -0.315 8.111 8.360 0.110 0.000 0.450 6 F N -0.758 119.190 119.950 -0.003 0.000 2.065 6 F HA -0.434 4.028 4.527 -0.109 0.000 0.298 6 F C 1.692 177.438 175.800 -0.090 0.000 1.112 6 F CA 3.376 61.270 58.000 -0.178 0.000 1.212 6 F CB 0.083 38.785 39.000 -0.497 0.000 0.975 6 F HN -0.911 7.523 8.300 0.224 0.000 0.476 7 M N -0.790 118.939 119.600 0.214 0.000 2.115 7 M HA -0.320 4.122 4.480 -0.064 0.000 0.261 7 M C 1.587 177.917 176.300 0.051 0.000 1.079 7 M CA 3.795 59.097 55.300 0.003 0.000 1.143 7 M CB 0.499 33.017 32.600 -0.137 0.000 1.332 7 M HN 0.585 8.844 8.290 0.178 0.138 0.421 8 W N -0.548 120.735 121.300 -0.027 0.000 2.401 8 W HA -0.427 4.229 4.660 -0.007 0.000 0.264 8 W C 0.836 177.366 176.519 0.018 0.000 1.209 8 W CA 2.798 60.142 57.345 -0.002 0.000 1.170 8 W CB -0.043 29.424 29.460 0.011 0.000 1.134 8 W HN 0.781 9.028 8.180 0.312 0.121 0.587 9 A N -0.775 122.129 122.820 0.139 0.000 1.861 9 A HA -0.148 4.432 4.320 0.091 -0.205 0.212 9 A C 1.718 179.303 177.584 0.001 0.000 1.199 9 A CA 1.902 53.984 52.037 0.075 0.000 0.613 9 A CB -0.672 18.381 19.000 0.088 0.000 0.846 9 A HN -0.591 7.567 8.150 0.179 0.099 0.446 10 L N -1.716 119.526 121.223 0.032 0.000 2.089 10 L HA -0.542 3.852 4.340 0.089 0.000 0.213 10 L C 1.706 178.588 176.870 0.020 0.000 1.079 10 L CA 3.086 57.964 54.840 0.064 0.000 0.758 10 L CB -0.753 41.375 42.059 0.115 0.000 0.891 10 L HN -0.530 7.736 8.230 0.060 0.000 0.433 11 K N -2.547 117.808 120.400 -0.075 0.000 2.099 11 K HA -0.180 4.289 4.320 -0.039 -0.172 0.203 11 K C 0.757 177.226 176.600 -0.218 0.000 1.047 11 K CA 1.954 58.158 56.287 -0.138 0.000 0.963 11 K CB 0.185 32.537 32.500 -0.246 0.000 0.759 11 K HN -0.718 7.445 8.250 -0.122 0.013 0.451 12 N N -1.749 116.749 118.700 -0.337 0.000 2.471 12 N HA -0.060 4.546 4.740 -0.223 0.000 0.205 12 N C 0.166 175.632 175.510 -0.075 0.000 1.251 12 N CA 0.423 53.329 53.050 -0.239 0.000 0.843 12 N CB 0.305 38.637 38.487 -0.258 0.000 1.044 12 N HN -0.652 7.469 8.380 -0.431 0.000 0.461 13 G N -1.431 107.336 108.800 -0.055 0.000 2.200 13 G HA2 -0.425 3.530 3.960 -0.009 0.000 0.267 13 G HA3 -0.425 3.529 3.960 -0.010 0.000 0.267 13 G C 0.716 175.606 174.900 -0.016 0.000 0.993 13 G CA 1.179 46.268 45.100 -0.018 0.000 0.701 13 G HN 0.096 8.208 8.290 -0.072 0.135 0.524 14 D N 1.572 121.969 120.400 -0.005 0.000 2.924 14 D HA -0.113 4.528 4.640 0.002 0.000 0.239 14 D C 0.389 176.664 176.300 -0.042 0.000 1.198 14 D CA -0.491 53.511 54.000 0.004 0.000 0.958 14 D CB -2.525 38.310 40.800 0.058 0.000 1.169 14 D HN -0.305 7.983 8.370 -0.010 0.075 0.438 15 L N 0.925 122.105 121.223 -0.071 0.000 2.171 15 L HA -0.448 3.806 4.340 -0.143 0.000 0.216 15 L C 0.601 177.329 176.870 -0.235 0.000 1.084 15 L CA 3.803 58.548 54.840 -0.159 0.000 0.771 15 L CB -0.408 41.555 42.059 -0.160 0.000 0.890 15 L HN 0.726 8.767 8.230 -0.050 0.159 0.437 16 D N -2.093 118.210 120.400 -0.161 0.000 2.218 16 D HA -0.298 4.217 4.640 -0.207 0.000 0.204 16 D C 2.587 178.800 176.300 -0.144 0.000 0.976 16 D CA 3.424 57.328 54.000 -0.160 0.000 0.853 16 D CB -0.558 40.182 40.800 -0.099 0.000 0.939 16 D HN 0.243 8.515 8.370 -0.111 0.031 0.481 17 E N -0.812 119.329 120.200 -0.099 0.000 2.051 17 E HA -0.249 4.043 4.350 -0.096 0.000 0.189 17 E C 2.131 178.682 176.600 -0.081 0.000 0.979 17 E CA 2.887 59.245 56.400 -0.069 0.000 0.803 17 E CB 0.431 30.138 29.700 0.012 0.000 0.761 17 E HN 0.344 8.490 8.360 -0.077 0.167 0.451 18 V N -2.733 117.127 119.914 -0.089 0.000 2.759 18 V HA -0.365 3.608 4.120 -0.245 0.000 0.256 18 V C 1.270 177.371 176.094 0.011 0.000 1.080 18 V CA 2.964 65.219 62.300 -0.074 0.000 1.101 18 V CB -0.890 30.972 31.823 0.065 0.000 0.698 18 V HN -0.704 7.436 8.190 -0.083 0.000 0.477 19 K N -0.999 119.285 120.400 -0.193 0.000 2.155 19 K HA -0.335 3.930 4.320 -0.091 0.000 0.203 19 K C 1.571 178.165 176.600 -0.010 0.000 1.052 19 K CA 3.443 59.594 56.287 -0.227 0.000 0.948 19 K CB -0.219 31.984 32.500 -0.495 0.000 0.728 19 K HN -0.346 7.624 8.250 -0.258 0.125 0.448 20 D N -0.992 119.343 120.400 -0.110 0.000 2.097 20 D HA -0.234 4.341 4.640 -0.108 0.000 0.197 20 D C 1.949 178.148 176.300 -0.169 0.000 0.984 20 D CA 2.561 56.461 54.000 -0.166 0.000 0.826 20 D CB -0.193 40.431 40.800 -0.293 0.000 0.973 20 D HN -0.845 7.317 8.370 -0.150 0.118 0.460 21 Y N -1.443 118.764 120.300 -0.154 0.000 2.070 21 Y HA -0.319 4.198 4.550 -0.055 0.000 0.280 21 Y C 2.743 178.672 175.900 0.049 0.000 1.148 21 Y CA 3.535 61.565 58.100 -0.117 0.000 1.125 21 Y CB 0.027 38.192 38.460 -0.492 0.000 0.975 21 Y HN -0.814 7.360 8.280 -0.176 0.000 0.492 22 V N -1.470 118.612 119.914 0.279 0.000 3.026 22 V HA -0.386 3.872 4.120 0.230 0.000 0.265 22 V C 0.479 176.671 176.094 0.163 0.000 1.121 22 V CA 1.466 63.906 62.300 0.234 0.000 1.142 22 V CB -0.617 31.342 31.823 0.226 0.000 0.730 22 V HN -0.628 7.733 8.190 0.285 0.000 0.503 23 A N -2.221 120.683 122.820 0.140 0.000 2.131 23 A HA -0.226 4.160 4.320 0.110 0.000 0.220 23 A C 1.439 179.060 177.584 0.063 0.000 1.158 23 A CA 2.368 54.458 52.037 0.089 0.000 0.665 23 A CB -0.624 18.398 19.000 0.036 0.000 0.795 23 A HN -0.743 7.298 8.150 0.132 0.187 0.460 24 K N -0.809 119.635 120.400 0.074 0.000 1.969 24 K HA -0.150 4.196 4.320 0.043 0.000 0.220 24 K C 0.693 177.330 176.600 0.061 0.000 1.040 24 K CA 1.438 57.764 56.287 0.065 0.000 0.981 24 K CB 0.587 33.142 32.500 0.093 0.000 0.746 24 K HN -0.200 7.937 8.250 0.099 0.172 0.444 25 G N -1.577 107.266 108.800 0.072 0.000 2.965 25 G HA2 0.160 4.146 3.960 0.043 0.000 0.301 25 G HA3 0.160 4.148 3.960 0.045 0.000 0.301 25 G C -2.120 172.811 174.900 0.051 0.000 1.878 25 G CA 0.135 45.266 45.100 0.052 0.000 0.828 25 G HN -0.379 7.967 8.290 0.094 0.000 0.435 26 E N 0.892 121.117 120.200 0.041 0.000 1.584 26 E HA -0.469 3.887 4.350 0.010 0.000 0.331 26 E C -1.740 174.887 176.600 0.045 0.000 1.658 26 E CA 0.835 57.250 56.400 0.025 0.000 1.227 26 E CB -0.082 29.621 29.700 0.005 0.000 0.584 26 E HN -0.027 8.356 8.360 0.038 0.000 0.347 27 D N 1.280 121.720 120.400 0.067 0.000 2.822 27 D HA 0.093 4.763 4.640 0.050 0.000 0.327 27 D C -0.823 175.523 176.300 0.078 0.000 1.577 27 D CA -0.105 53.942 54.000 0.079 0.000 0.785 27 D CB 0.857 41.734 40.800 0.128 0.000 1.199 27 D HN 0.125 8.537 8.370 0.070 0.000 0.443 28 V N -0.962 118.980 119.914 0.046 0.000 1.973 28 V HA 0.039 4.212 4.120 0.088 0.000 0.255 28 V C -2.060 174.040 176.094 0.011 0.000 1.605 28 V CA 0.084 62.407 62.300 0.038 0.000 1.542 28 V CB -2.844 28.971 31.823 -0.014 0.000 1.504 28 V HN -0.227 7.976 8.190 0.022 0.000 0.505 29 N N 0.346 119.046 118.700 0.001 0.000 2.425 29 N HA 0.115 4.845 4.740 -0.016 0.000 0.237 29 N C -0.885 174.605 175.510 -0.034 0.000 1.406 29 N CA 0.180 53.221 53.050 -0.015 0.000 1.198 29 N CB 0.967 39.448 38.487 -0.011 0.000 1.331 29 N HN -0.285 8.047 8.380 0.001 0.049 0.550 30 R N 1.181 121.637 120.500 -0.073 0.000 2.215 30 R HA 0.264 4.554 4.340 -0.083 0.000 0.336 30 R C -0.712 175.509 176.300 -0.132 0.000 0.996 30 R CA -1.225 54.800 56.100 -0.125 0.000 0.847 30 R CB 0.878 31.040 30.300 -0.230 0.000 1.127 30 R HN -0.160 8.065 8.270 -0.075 0.000 0.465 31 T N 7.249 121.762 114.554 -0.068 0.000 2.734 31 T HA -0.149 4.437 4.350 0.012 -0.229 0.269 31 T C 0.815 175.460 174.700 -0.092 0.000 0.964 31 T CA 1.142 63.226 62.100 -0.027 0.000 1.226 31 T CB -0.177 68.705 68.868 0.023 0.000 0.910 31 T HN 0.302 8.514 8.240 -0.046 0.000 0.534 32 L N 1.632 122.775 121.223 -0.134 0.000 2.179 32 L HA 0.130 4.311 4.340 -0.265 0.000 0.208 32 L C 0.198 176.996 176.870 -0.120 0.000 1.096 32 L CA 1.326 56.035 54.840 -0.219 0.000 0.779 32 L CB -0.736 41.118 42.059 -0.343 0.000 0.922 32 L HN 0.079 8.254 8.230 -0.092 0.000 0.443 33 E N 0.995 121.176 120.200 -0.030 0.000 2.025 33 E HA -0.121 4.222 4.350 -0.012 0.000 0.198 33 E C 0.416 177.027 176.600 0.017 0.000 0.955 33 E CA 1.407 57.820 56.400 0.021 0.000 0.862 33 E CB 1.137 30.919 29.700 0.137 0.000 0.837 33 E HN -0.445 7.930 8.360 0.025 0.000 0.488 34 G N -3.572 105.253 108.800 0.041 0.000 2.540 34 G HA2 0.177 4.141 3.960 0.008 0.000 0.163 34 G HA3 0.177 4.145 3.960 0.014 0.000 0.163 34 G C -0.707 174.213 174.900 0.034 0.000 1.501 34 G CA 0.288 45.401 45.100 0.022 0.000 0.715 34 G HN 0.279 8.614 8.290 0.075 0.000 1.086 35 G N 0.222 109.062 108.800 0.067 0.000 5.432 35 G HA2 0.213 4.235 3.960 0.104 0.000 0.221 35 G HA3 0.213 4.173 3.960 0.000 0.000 0.221 35 G C -2.084 172.967 174.900 0.251 0.000 0.809 35 G CA 0.302 45.456 45.100 0.090 0.000 0.700 35 G HN -0.696 7.787 8.290 0.081 -0.144 0.367 36 R N -3.099 117.539 120.500 0.230 0.000 2.771 36 R HA 0.470 4.956 4.340 0.244 0.000 0.274 36 R C -1.569 174.841 176.300 0.183 0.000 0.987 36 R CA -1.965 54.261 56.100 0.210 0.000 0.908 36 R CB 3.805 34.180 30.300 0.125 0.000 1.213 36 R HN -0.546 7.828 8.270 0.174 0.000 0.468 37 K N 0.307 120.769 120.400 0.103 0.000 2.139 37 K HA 0.461 4.827 4.320 0.076 0.000 0.243 37 K C -1.089 175.661 176.600 0.250 0.000 0.983 37 K CA -3.309 53.036 56.287 0.096 0.000 0.890 37 K CB -0.888 31.597 32.500 -0.025 0.000 1.090 37 K HN 0.273 8.536 8.250 0.023 0.000 0.445 38 P HA -0.049 4.590 4.420 0.365 0.000 0.269 38 P C -1.436 176.022 177.300 0.263 0.000 1.376 38 P CA 0.900 64.160 63.100 0.266 0.000 0.775 38 P CB -0.545 31.264 31.700 0.182 0.000 1.345 39 L N -3.823 117.516 121.223 0.194 0.000 2.672 39 L HA 0.147 4.555 4.340 0.114 0.000 0.236 39 L C 0.722 177.625 176.870 0.055 0.000 1.092 39 L CA 0.279 55.179 54.840 0.101 0.000 0.887 39 L CB 0.689 42.764 42.059 0.026 0.000 1.168 39 L HN -0.894 7.298 8.230 0.177 0.144 0.502 40 H N 2.098 121.124 119.070 -0.073 0.000 2.372 40 H HA -0.189 4.266 4.556 -0.168 0.000 0.301 40 H C 1.628 176.779 175.328 -0.295 0.000 1.065 40 H CA 4.392 60.284 56.048 -0.260 0.000 1.364 40 H CB 0.861 30.344 29.762 -0.465 0.000 1.406 40 H HN -0.378 7.997 8.280 0.158 0.000 0.521 41 Y N -2.341 118.085 120.300 0.210 0.000 2.242 41 Y HA -0.394 4.240 4.550 0.142 0.000 0.291 41 Y C 1.715 177.636 175.900 0.035 0.000 1.137 41 Y CA 3.460 61.625 58.100 0.109 0.000 1.181 41 Y CB -1.532 36.958 38.460 0.049 0.000 0.989 41 Y HN -0.149 8.151 8.280 0.035 0.000 0.527 42 A N -1.403 121.547 122.820 0.218 0.000 1.873 42 A HA -0.288 4.243 4.320 0.107 -0.146 0.215 42 A C 1.218 178.819 177.584 0.028 0.000 1.186 42 A CA 2.281 54.388 52.037 0.117 0.000 0.616 42 A CB -0.556 18.526 19.000 0.137 0.000 0.823 42 A HN -0.090 8.235 8.150 0.292 0.000 0.442 43 A N -2.516 120.291 122.820 -0.022 0.000 1.855 43 A HA -0.361 3.921 4.320 -0.063 0.000 0.215 43 A C 2.242 179.722 177.584 -0.173 0.000 1.191 43 A CA 2.804 54.780 52.037 -0.102 0.000 0.613 43 A CB -0.789 18.113 19.000 -0.163 0.000 0.829 43 A HN -0.268 7.759 8.150 -0.005 0.119 0.442 44 D N -1.574 118.711 120.400 -0.193 0.000 2.182 44 D HA -0.194 4.531 4.640 -0.243 -0.230 0.201 44 D C 0.348 176.516 176.300 -0.220 0.000 0.986 44 D CA 2.416 56.302 54.000 -0.190 0.000 0.847 44 D CB 0.680 41.462 40.800 -0.030 0.000 0.942 44 D HN 0.340 8.471 8.370 -0.190 0.125 0.467 45 C N -2.720 116.504 119.300 -0.127 0.000 2.996 45 C HA 0.119 4.453 4.460 -0.210 0.000 0.221 45 C C -1.782 173.194 174.990 -0.024 0.000 1.122 45 C CA -0.489 58.461 59.018 -0.113 0.000 1.040 45 C CB 1.711 29.408 27.740 -0.072 0.000 1.804 45 C HN 0.139 8.120 8.230 -0.054 0.217 0.659 46 G N 0.252 109.051 108.800 -0.000 0.000 3.936 46 G HA2 0.163 4.297 3.960 0.034 0.000 0.296 46 G HA3 0.163 4.178 3.960 0.054 -0.023 0.296 46 G C -1.260 173.675 174.900 0.059 0.000 1.121 46 G CA -0.981 44.143 45.100 0.040 0.000 0.899 46 G HN 0.452 8.723 8.290 -0.032 0.000 0.542 47 Q N -3.355 116.495 119.800 0.084 0.000 2.401 47 Q HA -0.417 4.002 4.340 0.131 0.000 0.244 47 Q C -0.226 175.830 176.000 0.093 0.000 0.941 47 Q CA 1.011 56.871 55.803 0.094 0.000 1.179 47 Q CB -2.624 26.142 28.738 0.046 0.000 1.665 47 Q HN 0.320 8.570 8.270 0.086 0.072 0.547 48 L N -9.770 111.519 121.223 0.110 0.000 4.988 48 L HA -0.542 3.848 4.340 0.083 0.000 0.439 48 L C 0.608 177.516 176.870 0.064 0.000 1.080 48 L CA 2.401 57.294 54.840 0.089 0.000 1.018 48 L CB -2.681 39.432 42.059 0.090 0.000 1.945 48 L HN 0.398 8.605 8.230 0.110 0.088 0.782 49 E N -1.520 118.716 120.200 0.060 0.000 2.201 49 E HA -0.056 4.329 4.350 0.059 0.000 0.193 49 E C 2.151 178.805 176.600 0.090 0.000 0.957 49 E CA 1.839 58.274 56.400 0.058 0.000 0.858 49 E CB 0.869 30.587 29.700 0.031 0.000 0.816 49 E HN -0.105 8.081 8.360 0.059 0.210 0.475 50 I N -0.958 119.664 120.570 0.087 0.000 2.315 50 I HA -0.391 3.872 4.170 0.155 0.000 0.248 50 I C 1.424 177.651 176.117 0.183 0.000 1.117 50 I CA 3.884 65.266 61.300 0.138 0.000 1.404 50 I CB -0.440 37.623 38.000 0.104 0.000 1.071 50 I HN 0.174 8.423 8.210 0.066 0.000 0.419 51 L N -4.541 116.754 121.223 0.119 0.000 1.994 51 L HA -0.296 4.104 4.340 0.100 0.000 0.208 51 L C 2.071 178.996 176.870 0.092 0.000 1.071 51 L CA 2.471 57.365 54.840 0.091 0.000 0.745 51 L CB -1.884 40.200 42.059 0.042 0.000 0.892 51 L HN -0.276 8.009 8.230 0.093 0.000 0.431 52 E N -1.283 118.972 120.200 0.092 0.000 2.209 52 E HA -0.431 3.943 4.350 0.040 0.000 0.196 52 E C 2.319 178.984 176.600 0.109 0.000 0.993 52 E CA 2.267 58.714 56.400 0.078 0.000 0.819 52 E CB -0.554 29.192 29.700 0.077 0.000 0.745 52 E HN -0.274 8.138 8.360 0.087 0.000 0.477 53 F N 1.456 121.421 119.950 0.024 0.000 1.983 53 F HA -0.314 4.227 4.527 0.023 0.000 0.295 53 F C 1.654 177.476 175.800 0.036 0.000 1.197 53 F CA 3.044 61.061 58.000 0.028 0.000 1.165 53 F CB 0.277 39.296 39.000 0.032 0.000 0.970 53 F HN -0.774 7.556 8.300 0.287 0.142 0.488 54 L N -3.872 117.209 121.223 -0.236 0.000 2.556 54 L HA -0.309 3.631 4.340 -0.667 0.000 0.230 54 L C 0.467 177.220 176.870 -0.196 0.000 1.163 54 L CA 1.858 56.511 54.840 -0.312 0.000 0.819 54 L CB -1.943 40.137 42.059 0.036 0.000 0.939 54 L HN -0.506 7.902 8.230 0.297 0.000 0.452 55 L N -3.133 118.011 121.223 -0.132 0.000 2.253 55 L HA -0.182 4.115 4.340 -0.071 0.000 0.205 55 L C 2.280 179.085 176.870 -0.108 0.000 1.078 55 L CA 1.152 55.942 54.840 -0.083 0.000 0.805 55 L CB 0.360 42.400 42.059 -0.033 0.000 0.963 55 L HN -0.830 7.127 8.230 -0.096 0.215 0.459 56 L N -0.539 120.600 121.223 -0.141 0.000 2.013 56 L HA -0.387 3.914 4.340 -0.066 0.000 0.212 56 L C 1.245 178.033 176.870 -0.137 0.000 1.073 56 L CA 2.833 57.602 54.840 -0.118 0.000 0.753 56 L CB -1.049 40.939 42.059 -0.119 0.000 0.890 56 L HN -0.037 7.982 8.230 -0.158 0.116 0.432 57 K N -2.224 118.044 120.400 -0.220 0.000 1.996 57 K HA -0.134 4.113 4.320 -0.121 0.000 0.216 57 K C 1.613 178.153 176.600 -0.100 0.000 1.022 57 K CA 1.293 57.484 56.287 -0.161 0.000 1.007 57 K CB -0.362 32.012 32.500 -0.209 0.000 0.946 57 K HN -0.656 7.390 8.250 -0.344 -0.002 0.447 58 G N -3.106 105.640 108.800 -0.090 0.000 2.792 58 G HA2 0.039 3.973 3.960 -0.044 0.000 0.147 58 G HA3 0.039 3.972 3.960 -0.045 0.000 0.147 58 G C -1.732 173.136 174.900 -0.054 0.000 1.838 58 G CA -0.022 45.045 45.100 -0.055 0.000 0.980 58 G HN -0.022 8.204 8.290 -0.106 0.000 0.436 59 A N -2.092 120.701 122.820 -0.044 0.000 1.884 59 A HA 0.062 4.355 4.320 -0.044 0.000 0.243 59 A C -1.999 175.563 177.584 -0.036 0.000 1.556 59 A CA 0.111 52.123 52.037 -0.040 0.000 1.608 59 A CB 0.141 19.120 19.000 -0.035 0.000 0.932 59 A HN 0.190 8.317 8.150 -0.039 0.000 0.813 60 D N 2.733 123.112 120.400 -0.036 0.000 2.390 60 D HA -0.166 4.447 4.640 -0.044 0.000 0.235 60 D C 0.724 176.994 176.300 -0.050 0.000 1.040 60 D CA 1.055 55.028 54.000 -0.044 0.000 0.923 60 D CB 0.065 40.839 40.800 -0.045 0.000 0.886 60 D HN 0.477 8.826 8.370 -0.034 0.000 0.532 61 I N -2.530 118.014 120.570 -0.042 0.000 2.761 61 I HA -0.323 3.819 4.170 -0.046 0.000 0.266 61 I C -1.036 175.054 176.117 -0.046 0.000 1.239 61 I CA 2.001 63.275 61.300 -0.043 0.000 1.451 61 I CB -0.315 37.663 38.000 -0.036 0.000 1.096 61 I HN -0.131 7.900 8.210 -0.037 0.156 0.465 62 N N -4.628 114.046 118.700 -0.044 0.000 2.121 62 N HA 0.018 4.732 4.740 -0.044 0.000 0.254 62 N C 0.688 176.176 175.510 -0.036 0.000 1.140 62 N CA 0.013 53.040 53.050 -0.039 0.000 0.785 62 N CB 1.535 40.005 38.487 -0.028 0.000 1.564 62 N HN -0.905 7.346 8.380 -0.043 0.103 0.536 63 A N 2.743 125.541 122.820 -0.036 0.000 1.888 63 A HA -0.243 4.068 4.320 -0.014 0.000 0.249 63 A C -1.731 175.841 177.584 -0.019 0.000 2.120 63 A CA 2.482 54.502 52.037 -0.030 0.000 0.772 63 A CB -2.056 16.916 19.000 -0.046 0.000 0.844 63 A HN -0.462 7.666 8.150 -0.037 0.000 0.525 64 P HA -0.344 4.027 4.420 -0.080 0.000 0.266 64 P C -1.519 175.845 177.300 0.106 0.000 1.126 64 P CA 1.052 64.145 63.100 -0.012 0.000 0.751 64 P CB -0.340 31.333 31.700 -0.044 0.000 0.719 65 D N 2.354 122.895 120.400 0.236 0.000 2.119 65 D HA 0.022 4.744 4.640 0.136 0.000 0.311 65 D C 0.582 176.988 176.300 0.175 0.000 1.155 65 D CA 1.600 55.701 54.000 0.168 0.000 1.036 65 D CB 1.948 42.818 40.800 0.117 0.000 1.855 65 D HN -0.205 8.440 8.370 0.459 0.000 0.523 66 K N 0.098 120.604 120.400 0.177 0.000 2.262 66 K HA -0.044 4.274 4.320 -0.005 0.000 0.200 66 K C 0.927 177.469 176.600 -0.096 0.000 1.049 66 K CA 1.753 58.017 56.287 -0.039 0.000 0.979 66 K CB -0.116 32.260 32.500 -0.207 0.000 0.773 66 K HN 0.095 8.531 8.250 0.310 0.000 0.474 67 H N -3.902 115.206 119.070 0.064 0.000 2.547 67 H HA -0.066 4.527 4.556 0.062 0.000 0.266 67 H C -0.501 174.896 175.328 0.114 0.000 0.988 67 H CA -0.926 55.163 56.048 0.069 0.000 1.147 67 H CB -0.896 28.893 29.762 0.046 0.000 1.365 67 H HN -0.242 8.414 8.280 0.668 0.025 0.589 68 H N -2.320 116.826 119.070 0.127 0.000 2.581 68 H HA -0.318 4.277 4.556 0.066 0.000 0.318 68 H C -2.211 173.162 175.328 0.076 0.000 1.041 68 H CA 0.964 57.057 56.048 0.075 0.000 1.140 68 H CB -1.422 28.364 29.762 0.040 0.000 1.421 68 H HN -0.459 7.789 8.280 0.270 0.194 0.396 69 I N -5.831 114.717 120.570 -0.036 0.000 2.984 69 I HA 0.201 4.398 4.170 -0.191 -0.141 0.303 69 I C -2.527 173.565 176.117 -0.042 0.000 1.381 69 I CA -1.124 60.129 61.300 -0.078 0.000 0.988 69 I CB 3.569 41.578 38.000 0.015 0.000 1.307 69 I HN -0.440 7.784 8.210 0.081 0.035 0.460 70 T N 2.111 116.631 114.554 -0.057 0.000 2.940 70 T HA 0.648 4.960 4.350 -0.064 0.000 0.288 70 T C -0.931 173.731 174.700 -0.063 0.000 1.033 70 T CA -3.804 58.260 62.100 -0.060 0.000 1.033 70 T CB 1.657 70.488 68.868 -0.063 0.000 1.079 70 T HN 0.222 8.425 8.240 -0.063 0.000 0.496 71 P HA -0.021 4.304 4.420 -0.158 0.000 0.222 71 P C 0.511 177.737 177.300 -0.123 0.000 1.147 71 P CA 1.547 64.575 63.100 -0.120 0.000 0.790 71 P CB 0.126 31.762 31.700 -0.106 0.000 0.780 72 L N -4.115 117.051 121.223 -0.097 0.000 2.079 72 L HA -0.289 3.988 4.340 -0.105 0.000 0.210 72 L C 2.239 179.020 176.870 -0.147 0.000 1.081 72 L CA 2.376 57.152 54.840 -0.106 0.000 0.752 72 L CB -2.125 39.882 42.059 -0.086 0.000 0.896 72 L HN -0.623 7.530 8.230 -0.081 0.029 0.433 73 L N -4.490 116.659 121.223 -0.124 0.000 2.201 73 L HA -0.317 3.823 4.340 -0.333 0.000 0.212 73 L C 1.577 178.357 176.870 -0.150 0.000 1.105 73 L CA 2.781 57.519 54.840 -0.170 0.000 0.775 73 L CB -1.102 40.984 42.059 0.045 0.000 0.913 73 L HN -0.504 7.672 8.230 -0.085 0.003 0.440 74 S N 0.043 115.675 115.700 -0.114 0.000 2.359 74 S HA -0.366 4.092 4.470 -0.020 0.000 0.224 74 S C 1.618 176.115 174.600 -0.172 0.000 1.035 74 S CA 2.955 61.047 58.200 -0.180 0.000 1.018 74 S CB -0.288 62.604 63.200 -0.514 0.000 0.876 74 S HN -0.386 7.687 8.310 -0.129 0.160 0.448 75 A N 0.850 123.548 122.820 -0.203 0.000 1.968 75 A HA -0.138 4.085 4.320 -0.163 0.000 0.217 75 A C 1.820 179.291 177.584 -0.189 0.000 1.169 75 A CA 2.155 54.094 52.037 -0.164 0.000 0.638 75 A CB -0.090 18.840 19.000 -0.116 0.000 0.812 75 A HN -0.726 7.304 8.150 -0.201 0.000 0.446 76 V N -0.213 119.500 119.914 -0.335 0.000 2.222 76 V HA -0.439 3.500 4.120 -0.303 0.000 0.252 76 V C 2.408 178.237 176.094 -0.442 0.000 1.060 76 V CA 3.788 65.795 62.300 -0.489 0.000 1.027 76 V CB -0.471 30.852 31.823 -0.833 0.000 0.644 76 V HN -0.537 7.353 8.190 -0.333 0.100 0.448 77 Y N -2.612 117.668 120.300 -0.034 0.000 2.685 77 Y HA -0.134 4.411 4.550 -0.009 0.000 0.365 77 Y C -0.292 175.596 175.900 -0.020 0.000 1.113 77 Y CA 0.352 58.440 58.100 -0.020 0.000 1.470 77 Y CB -2.619 35.830 38.460 -0.019 0.000 1.361 77 Y HN -0.571 6.956 8.280 -1.255 0.000 0.490 78 E N -0.004 120.221 120.200 0.042 0.000 2.500 78 E HA 0.067 4.452 4.350 0.058 0.000 0.217 78 E C 0.608 177.273 176.600 0.108 0.000 0.848 78 E CA -0.439 55.986 56.400 0.043 0.000 1.217 78 E CB 1.785 31.446 29.700 -0.065 0.000 1.217 78 E HN 0.001 8.224 8.360 -0.030 0.119 0.573 79 G N -0.522 108.328 108.800 0.084 0.000 2.225 79 G HA2 -0.389 3.596 3.960 0.042 0.000 0.254 79 G HA3 -0.389 3.629 3.960 0.096 0.000 0.254 79 G C 0.097 175.067 174.900 0.116 0.000 0.988 79 G CA 0.926 46.078 45.100 0.087 0.000 0.625 79 G HN -0.482 7.828 8.290 0.032 0.000 0.527 80 H N 0.517 119.567 119.070 -0.033 0.000 2.294 80 H HA 0.013 4.554 4.556 -0.024 0.000 0.306 80 H C 1.177 176.480 175.328 -0.043 0.000 1.065 80 H CA 1.341 57.369 56.048 -0.033 0.000 1.343 80 H CB 1.211 30.953 29.762 -0.033 0.000 1.396 80 H HN -0.191 8.156 8.280 0.267 0.093 0.506 81 V N -6.299 113.667 119.914 0.087 0.000 1.966 81 V HA -0.471 3.635 4.120 -0.023 0.000 0.083 81 V C 0.403 176.499 176.094 0.004 0.000 0.456 81 V CA 1.325 63.627 62.300 0.003 0.000 1.395 81 V CB -2.547 29.260 31.823 -0.028 0.000 1.651 81 V HN -0.281 7.966 8.190 0.096 0.000 0.871 82 S N 0.026 115.743 115.700 0.028 0.000 2.461 82 S HA -0.186 4.278 4.470 -0.010 0.000 0.228 82 S C 1.208 175.816 174.600 0.013 0.000 1.005 82 S CA 3.390 61.594 58.200 0.006 0.000 0.942 82 S CB -0.117 63.078 63.200 -0.008 0.000 0.776 82 S HN 0.363 8.601 8.310 0.077 0.118 0.514 83 C N -2.163 117.151 119.300 0.024 0.000 2.544 83 C HA -0.097 4.372 4.460 0.015 0.000 0.280 83 C C 1.464 176.446 174.990 -0.013 0.000 1.295 83 C CA 1.568 60.592 59.018 0.010 0.000 1.702 83 C CB -0.515 27.230 27.740 0.008 0.000 2.090 83 C HN 0.073 8.290 8.230 0.042 0.038 0.493 84 V N 1.875 121.771 119.914 -0.030 0.000 2.313 84 V HA -0.523 3.567 4.120 -0.051 0.000 0.253 84 V C 1.620 177.695 176.094 -0.032 0.000 1.070 84 V CA 3.169 65.442 62.300 -0.045 0.000 1.057 84 V CB -1.011 30.774 31.823 -0.063 0.000 0.653 84 V HN -0.355 7.817 8.190 -0.029 0.000 0.450 85 K N -0.537 119.848 120.400 -0.025 0.000 1.969 85 K HA -0.309 3.998 4.320 -0.023 0.000 0.223 85 K C 2.238 178.829 176.600 -0.015 0.000 1.048 85 K CA 2.910 59.185 56.287 -0.020 0.000 0.983 85 K CB -0.384 32.106 32.500 -0.016 0.000 0.738 85 K HN -0.871 7.361 8.250 -0.023 0.004 0.446 86 L N -2.383 118.835 121.223 -0.009 0.000 2.642 86 L HA -0.150 4.187 4.340 -0.006 0.000 0.236 86 L C 0.912 177.778 176.870 -0.008 0.000 1.169 86 L CA 2.039 56.876 54.840 -0.005 0.000 0.851 86 L CB -1.494 40.566 42.059 0.003 0.000 0.968 86 L HN -0.639 7.587 8.230 -0.007 0.000 0.453 87 L N 0.102 121.317 121.223 -0.014 0.000 1.995 87 L HA -0.189 4.141 4.340 -0.015 0.000 0.206 87 L C 2.014 178.871 176.870 -0.021 0.000 1.098 87 L CA 2.394 57.222 54.840 -0.019 0.000 0.762 87 L CB 0.114 42.155 42.059 -0.030 0.000 0.900 87 L HN -0.197 7.867 8.230 -0.017 0.156 0.441 88 L N -4.173 117.035 121.223 -0.025 0.000 2.456 88 L HA -0.315 4.111 4.340 -0.025 -0.101 0.225 88 L C 1.902 178.761 176.870 -0.018 0.000 1.142 88 L CA 1.804 56.630 54.840 -0.024 0.000 0.796 88 L CB -2.218 39.826 42.059 -0.026 0.000 0.920 88 L HN -0.520 7.692 8.230 -0.029 0.000 0.446 89 S N -1.399 114.292 115.700 -0.015 0.000 2.493 89 S HA -0.250 4.213 4.470 -0.011 0.000 0.243 89 S C 1.322 175.915 174.600 -0.011 0.000 0.991 89 S CA 2.405 60.599 58.200 -0.011 0.000 0.957 89 S CB -0.033 63.162 63.200 -0.008 0.000 0.756 89 S HN -0.428 7.788 8.310 -0.016 0.084 0.521 90 K N -3.348 117.044 120.400 -0.013 0.000 2.399 90 K HA 0.114 4.427 4.320 -0.012 0.000 0.196 90 K C -0.026 176.565 176.600 -0.015 0.000 1.103 90 K CA -0.041 56.238 56.287 -0.014 0.000 0.986 90 K CB 1.530 34.021 32.500 -0.015 0.000 0.952 90 K HN 0.106 8.136 8.250 -0.015 0.211 0.541 91 G N -2.364 106.426 108.800 -0.017 0.000 1.672 91 G HA2 -0.187 3.763 3.960 -0.017 0.000 0.110 91 G HA3 -0.187 3.763 3.960 -0.017 0.000 0.110 91 G C -0.776 174.111 174.900 -0.023 0.000 1.946 91 G CA 0.016 45.105 45.100 -0.018 0.000 1.302 91 G HN -0.811 7.312 8.290 -0.018 0.155 0.416 92 A N 1.149 123.954 122.820 -0.025 0.000 3.292 92 A HA -0.456 3.845 4.320 -0.032 0.000 0.273 92 A C -0.649 176.916 177.584 -0.032 0.000 1.153 92 A CA 0.850 52.869 52.037 -0.031 0.000 0.998 92 A CB -0.767 18.212 19.000 -0.035 0.000 0.977 92 A HN 0.309 8.445 8.150 -0.023 0.000 0.707 93 D N -3.835 116.550 120.400 -0.027 0.000 3.251 93 D HA -0.343 4.284 4.640 -0.022 0.000 0.188 93 D C -0.613 175.668 176.300 -0.032 0.000 1.339 93 D CA 2.211 56.195 54.000 -0.026 0.000 1.010 93 D CB 0.277 41.063 40.800 -0.023 0.000 0.577 93 D HN 0.024 8.228 8.370 -0.023 0.151 0.623 94 K N -7.577 112.804 120.400 -0.032 0.000 2.614 94 K HA -0.006 4.286 4.320 -0.046 0.000 0.183 94 K C -1.278 175.301 176.600 -0.036 0.000 1.792 94 K CA 1.257 57.521 56.287 -0.038 0.000 1.211 94 K CB 1.286 33.764 32.500 -0.036 0.000 1.735 94 K HN 0.060 8.293 8.250 -0.028 0.000 0.587 95 T N -1.192 113.345 114.554 -0.029 0.000 3.331 95 T HA 0.224 4.555 4.350 -0.032 0.000 0.282 95 T C 0.166 174.847 174.700 -0.031 0.000 1.010 95 T CA -0.665 61.419 62.100 -0.027 0.000 0.928 95 T CB 0.038 68.900 68.868 -0.011 0.000 1.154 95 T HN -0.706 7.519 8.240 -0.025 0.000 0.516 96 V N 0.471 120.362 119.914 -0.038 0.000 3.510 96 V HA -0.202 3.905 4.120 -0.021 0.000 0.270 96 V C -0.439 175.621 176.094 -0.056 0.000 1.201 96 V CA 1.482 63.762 62.300 -0.034 0.000 1.166 96 V CB 0.093 31.898 31.823 -0.030 0.000 0.825 96 V HN 0.161 8.258 8.190 -0.041 0.069 0.484 97 K N -3.083 117.255 120.400 -0.104 0.000 2.612 97 K HA 0.031 4.233 4.320 -0.197 0.000 0.199 97 K C -0.458 175.897 176.600 -0.408 0.000 1.520 97 K CA -0.229 55.926 56.287 -0.219 0.000 1.039 97 K CB 1.301 33.702 32.500 -0.165 0.000 1.286 97 K HN -0.058 8.065 8.250 -0.093 0.072 0.622 98 G N 0.607 109.279 108.800 -0.213 0.000 2.621 98 G HA2 0.186 4.024 3.960 -0.203 0.000 0.271 98 G HA3 0.186 4.111 3.960 -0.059 0.000 0.271 98 G C -0.976 173.880 174.900 -0.073 0.000 1.236 98 G CA -1.526 43.480 45.100 -0.156 0.000 0.958 98 G HN -0.346 7.868 8.290 -0.126 0.000 0.512 99 P HA -0.046 4.563 4.420 0.315 0.000 0.205 99 P C -1.053 176.306 177.300 0.100 0.000 1.193 99 P CA 1.188 64.382 63.100 0.158 0.000 0.929 99 P CB 0.851 32.618 31.700 0.111 0.000 0.772 100 D N -5.328 115.109 120.400 0.061 0.000 4.018 100 D HA -0.037 4.627 4.640 0.041 0.000 0.260 100 D C 0.210 176.528 176.300 0.029 0.000 1.574 100 D CA -0.258 53.767 54.000 0.042 0.000 1.019 100 D CB 0.910 41.734 40.800 0.040 0.000 1.362 100 D HN -0.613 7.792 8.370 0.059 0.000 0.648 101 G N 0.166 108.981 108.800 0.025 0.000 2.653 101 G HA2 -0.144 3.824 3.960 0.012 0.000 0.212 101 G HA3 -0.144 3.826 3.960 0.016 0.000 0.212 101 G C 0.809 175.724 174.900 0.024 0.000 1.138 101 G CA 0.873 45.984 45.100 0.018 0.000 0.782 101 G HN 0.028 8.333 8.290 0.025 0.000 0.535 102 L N 0.009 121.254 121.223 0.036 0.000 1.941 102 L HA -0.375 4.062 4.340 0.056 -0.064 0.224 102 L C 0.830 177.729 176.870 0.048 0.000 1.081 102 L CA 2.360 57.234 54.840 0.055 0.000 0.784 102 L CB -0.086 42.019 42.059 0.077 0.000 0.894 102 L HN -0.556 7.568 8.230 0.038 0.128 0.436 103 T N -2.742 111.834 114.554 0.037 0.000 1.863 103 T HA -0.560 3.787 4.350 -0.004 0.000 0.084 103 T C 0.690 175.377 174.700 -0.021 0.000 1.787 103 T CA 2.868 64.968 62.100 0.000 0.000 0.730 103 T CB -0.591 68.267 68.868 -0.017 0.000 0.778 103 T HN -0.509 7.755 8.240 0.040 0.000 0.392 104 A N -0.227 122.572 122.820 -0.035 0.000 2.044 104 A HA 0.113 4.382 4.320 -0.084 0.000 0.213 104 A C 2.205 179.783 177.584 -0.011 0.000 1.169 104 A CA 2.090 54.098 52.037 -0.048 0.000 0.724 104 A CB -0.555 18.413 19.000 -0.053 0.000 0.840 104 A HN 0.249 8.381 8.150 -0.029 0.000 0.463 105 L N -2.350 118.875 121.223 0.003 0.000 1.932 105 L HA -0.351 3.993 4.340 0.007 0.000 0.217 105 L C 1.604 178.492 176.870 0.029 0.000 1.077 105 L CA 2.881 57.729 54.840 0.013 0.000 0.765 105 L CB -0.458 41.609 42.059 0.013 0.000 0.888 105 L HN -0.779 7.452 8.230 0.000 0.000 0.433 106 E N -4.081 116.145 120.200 0.043 0.000 2.512 106 E HA -0.139 4.237 4.350 0.044 0.000 0.195 106 E C 0.637 177.294 176.600 0.095 0.000 1.083 106 E CA 0.444 56.877 56.400 0.056 0.000 0.873 106 E CB -0.900 28.830 29.700 0.051 0.000 0.897 106 E HN -0.437 7.947 8.360 0.041 0.000 0.514 107 A N -0.995 121.894 122.820 0.116 0.000 1.855 107 A HA -0.037 4.513 4.320 0.384 0.000 0.213 107 A C 0.166 177.853 177.584 0.172 0.000 1.195 107 A CA 1.944 54.120 52.037 0.232 0.000 0.610 107 A CB 0.642 19.704 19.000 0.104 0.000 0.837 107 A HN -0.366 7.627 8.150 0.073 0.201 0.444 108 T N -5.965 108.637 114.554 0.079 0.000 2.606 108 T HA 0.203 4.599 4.350 0.077 0.000 0.280 108 T C -1.992 172.727 174.700 0.032 0.000 1.074 108 T CA -0.429 61.708 62.100 0.062 0.000 1.140 108 T CB 0.622 69.520 68.868 0.051 0.000 1.631 108 T HN -0.799 7.469 8.240 0.047 0.000 0.464 109 D N -0.439 119.974 120.400 0.022 0.000 2.516 109 D HA 0.089 4.735 4.640 0.011 0.000 0.241 109 D C -0.851 175.453 176.300 0.006 0.000 1.246 109 D CA -0.660 53.348 54.000 0.013 0.000 0.808 109 D CB 1.336 42.145 40.800 0.015 0.000 1.147 109 D HN 0.117 8.502 8.370 0.025 0.000 0.527 110 N N 0.379 119.082 118.700 0.004 0.000 2.530 110 N HA -0.054 4.686 4.740 -0.000 0.000 0.273 110 N C 0.391 175.895 175.510 -0.010 0.000 1.173 110 N CA -0.032 53.017 53.050 -0.002 0.000 0.967 110 N CB 0.827 39.313 38.487 -0.001 0.000 1.109 110 N HN -0.777 7.607 8.380 0.008 0.000 0.453 111 Q N 1.796 121.590 119.800 -0.010 0.000 2.541 111 Q HA -0.270 4.062 4.340 -0.013 0.000 0.215 111 Q C -0.570 175.419 176.000 -0.019 0.000 0.977 111 Q CA 1.566 57.361 55.803 -0.013 0.000 0.934 111 Q CB -0.461 28.271 28.738 -0.010 0.000 0.988 111 Q HN 0.665 8.931 8.270 -0.007 0.000 0.521 112 A N -2.583 120.224 122.820 -0.022 0.000 1.878 112 A HA -0.037 4.268 4.320 -0.025 0.000 0.213 112 A C 1.213 178.773 177.584 -0.040 0.000 1.192 112 A CA 2.017 54.038 52.037 -0.028 0.000 0.619 112 A CB -0.187 18.798 19.000 -0.026 0.000 0.837 112 A HN -0.258 7.795 8.150 -0.019 0.085 0.446 113 I N -1.438 119.102 120.570 -0.049 0.000 2.202 113 I HA -0.407 3.708 4.170 -0.090 0.000 0.242 113 I C 1.826 177.909 176.117 -0.057 0.000 1.091 113 I CA 2.870 64.125 61.300 -0.075 0.000 1.368 113 I CB -0.065 37.879 38.000 -0.095 0.000 1.058 113 I HN -0.665 7.521 8.210 -0.041 0.000 0.410 114 K N -2.586 117.790 120.400 -0.039 0.000 2.360 114 K HA -0.365 3.938 4.320 -0.029 0.000 0.201 114 K C 2.340 178.923 176.600 -0.028 0.000 1.046 114 K CA 1.861 58.131 56.287 -0.029 0.000 0.940 114 K CB -1.510 30.979 32.500 -0.018 0.000 0.748 114 K HN -0.497 7.733 8.250 -0.034 0.000 0.465 115 A N 0.194 122.995 122.820 -0.031 0.000 1.933 115 A HA -0.185 4.122 4.320 -0.023 0.000 0.218 115 A C 2.358 179.924 177.584 -0.031 0.000 1.175 115 A CA 2.644 54.664 52.037 -0.028 0.000 0.628 115 A CB -0.751 18.232 19.000 -0.028 0.000 0.814 115 A HN -0.473 7.522 8.150 -0.035 0.135 0.444 116 L N -3.123 118.076 121.223 -0.040 0.000 2.275 116 L HA -0.179 4.172 4.340 -0.036 -0.033 0.215 116 L C 1.376 178.226 176.870 -0.033 0.000 1.119 116 L CA 2.075 56.890 54.840 -0.041 0.000 0.790 116 L CB 0.161 42.185 42.059 -0.057 0.000 0.919 116 L HN 0.194 8.278 8.230 -0.048 0.117 0.443 117 L N -4.285 116.920 121.223 -0.030 0.000 2.610 117 L HA 0.123 4.450 4.340 -0.021 0.000 0.232 117 L C 0.333 177.193 176.870 -0.017 0.000 1.149 117 L CA 0.458 55.285 54.840 -0.022 0.000 0.872 117 L CB -0.317 41.731 42.059 -0.018 0.000 0.992 117 L HN -0.485 7.574 8.230 -0.032 0.151 0.447 118 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 118 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 118 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 118 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 118 Q HN 0.000 8.047 8.270 -0.022 0.210 0.481