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 1wh4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMNK PLTPSTYIRN LNVGILRKLS DFIDPQEGWK KLAVAIKKPS DATA SEQUENCE GDDRYNQFHI RRFEALLQTG KSPTCELLFD WGTTNCTVGD LVDLLVQIEL DATA SEQUENCE FAPATLLLPD AVPQTVKSLP PSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.517 115.186 115.700 0.005 0.000 2.941 2 S HA -0.054 4.419 4.470 0.005 0.000 0.848 2 S C -1.698 172.906 174.600 0.005 0.000 0.920 2 S CA -0.093 58.110 58.200 0.006 0.000 1.411 2 S CB -0.033 63.171 63.200 0.007 0.000 1.008 2 S HN 0.309 8.621 8.310 0.004 0.000 0.232 3 S N 2.449 118.152 115.700 0.006 0.000 2.671 3 S HA 0.222 4.696 4.470 0.006 0.000 0.277 3 S C -0.385 174.219 174.600 0.006 0.000 1.165 3 S CA -0.274 57.929 58.200 0.005 0.000 0.822 3 S CB 2.336 65.539 63.200 0.005 0.000 1.150 3 S HN 0.064 8.378 8.310 0.006 0.000 0.479 4 G N 0.403 109.207 108.800 0.006 0.000 3.768 4 G HA2 0.050 4.014 3.960 0.006 0.000 0.109 4 G HA3 0.050 4.015 3.960 0.008 0.000 0.109 4 G C -0.820 174.084 174.900 0.007 0.000 1.126 4 G CA 0.449 45.553 45.100 0.007 0.000 1.143 4 G HN 0.405 8.698 8.290 0.006 0.000 0.407 5 S N -0.431 115.273 115.700 0.008 0.000 3.380 5 S HA -0.324 4.151 4.470 0.008 0.000 0.300 5 S C -0.290 174.315 174.600 0.007 0.000 1.255 5 S CA 0.802 59.006 58.200 0.007 0.000 0.963 5 S CB -0.854 62.349 63.200 0.006 0.000 1.106 5 S HN 0.264 8.579 8.310 0.008 0.000 0.629 6 S N 0.753 116.457 115.700 0.008 0.000 2.596 6 S HA 0.001 4.475 4.470 0.007 0.000 0.260 6 S C 0.025 174.631 174.600 0.009 0.000 1.336 6 S CA 0.790 58.995 58.200 0.008 0.000 0.993 6 S CB 0.933 64.138 63.200 0.007 0.000 0.923 6 S HN -0.110 8.159 8.310 0.008 0.045 0.567 7 G N 1.124 109.929 108.800 0.009 0.000 2.667 7 G HA2 0.223 4.191 3.960 0.013 0.000 0.298 7 G HA3 0.223 4.190 3.960 0.011 0.000 0.298 7 G C -0.953 173.952 174.900 0.010 0.000 1.377 7 G CA -0.459 44.647 45.100 0.011 0.000 0.964 7 G HN -0.091 8.204 8.290 0.008 0.000 0.493 8 M N 0.755 120.362 119.600 0.011 0.000 2.121 8 M HA 0.044 4.529 4.480 0.008 0.000 0.250 8 M C -0.043 176.261 176.300 0.008 0.000 1.120 8 M CA 0.867 56.173 55.300 0.009 0.000 1.141 8 M CB 0.577 33.183 32.600 0.011 0.000 1.254 8 M HN -0.032 8.266 8.290 0.013 0.000 0.433 9 N N -3.791 114.915 118.700 0.009 0.000 3.106 9 N HA 0.191 4.935 4.740 0.006 0.000 0.253 9 N C -1.693 173.822 175.510 0.009 0.000 1.506 9 N CA -0.661 52.393 53.050 0.007 0.000 0.876 9 N CB 1.319 39.809 38.487 0.005 0.000 1.452 9 N HN -0.404 7.982 8.380 0.011 0.000 0.542 10 K N 1.151 121.554 120.400 0.007 0.000 2.276 10 K HA 0.188 4.514 4.320 0.010 0.000 0.259 10 K C -1.520 175.085 176.600 0.009 0.000 1.001 10 K CA -0.934 55.358 56.287 0.007 0.000 0.927 10 K CB -0.549 31.953 32.500 0.004 0.000 0.969 10 K HN 0.063 8.315 8.250 0.004 0.000 0.490 11 P HA -0.014 4.416 4.420 0.016 0.000 0.288 11 P C -0.285 177.018 177.300 0.006 0.000 1.291 11 P CA -0.593 62.516 63.100 0.014 0.000 0.766 11 P CB 0.293 32.006 31.700 0.022 0.000 1.242 12 L N -4.133 117.094 121.223 0.006 0.000 2.309 12 L HA -0.061 4.272 4.340 -0.011 0.000 0.225 12 L C -0.525 176.339 176.870 -0.010 0.000 1.209 12 L CA 0.650 55.487 54.840 -0.004 0.000 0.822 12 L CB -0.787 41.270 42.059 -0.003 0.000 1.148 12 L HN 0.120 8.358 8.230 0.013 0.000 0.591 13 T N -8.026 106.513 114.554 -0.025 0.000 2.909 13 T HA 0.405 4.744 4.350 -0.017 0.000 0.299 13 T C -0.724 173.950 174.700 -0.042 0.000 1.073 13 T CA -3.552 58.529 62.100 -0.032 0.000 0.999 13 T CB 1.281 70.122 68.868 -0.046 0.000 1.098 13 T HN -0.344 7.874 8.240 -0.037 0.000 0.477 14 P HA -0.105 4.369 4.420 -0.008 -0.059 0.225 14 P C 0.019 177.284 177.300 -0.058 0.000 1.148 14 P CA 1.686 64.771 63.100 -0.024 0.000 0.779 14 P CB 0.050 31.747 31.700 -0.004 0.000 0.780 15 S N -5.951 109.689 115.700 -0.099 0.000 2.539 15 S HA 0.065 4.452 4.470 -0.139 0.000 0.221 15 S C -0.349 174.066 174.600 -0.309 0.000 0.987 15 S CA -0.612 57.491 58.200 -0.162 0.000 0.929 15 S CB 0.127 63.250 63.200 -0.129 0.000 0.832 15 S HN -0.369 7.850 8.310 -0.090 0.037 0.492 16 T N 6.385 120.785 114.554 -0.258 0.000 2.884 16 T HA 0.043 4.099 4.350 -0.490 0.000 0.298 16 T C -1.171 173.361 174.700 -0.280 0.000 0.998 16 T CA 1.734 63.644 62.100 -0.317 0.000 1.124 16 T CB 0.977 69.750 68.868 -0.157 0.000 0.931 16 T HN -0.421 7.560 8.240 -0.161 0.163 0.531 17 Y N 4.460 124.702 120.300 -0.097 0.000 2.457 17 Y HA -0.117 4.498 4.550 -0.196 -0.183 0.341 17 Y C 2.312 178.122 175.900 -0.150 0.000 1.240 17 Y CA 0.129 58.138 58.100 -0.152 0.000 1.437 17 Y CB -0.018 38.356 38.460 -0.143 0.000 1.328 17 Y HN 0.411 8.352 8.280 -0.566 0.000 0.588 18 I N 2.717 123.253 120.570 -0.056 0.000 2.163 18 I HA -0.442 3.705 4.170 -0.039 0.000 0.243 18 I C 2.041 178.164 176.117 0.010 0.000 1.085 18 I CA 2.906 64.164 61.300 -0.070 0.000 1.347 18 I CB -1.775 36.123 38.000 -0.171 0.000 1.044 18 I HN -0.094 8.027 8.210 -0.149 0.000 0.408 19 R N -4.191 116.297 120.500 -0.020 0.000 2.189 19 R HA -0.317 4.076 4.340 0.089 0.000 0.223 19 R C 0.607 176.943 176.300 0.061 0.000 1.092 19 R CA 2.390 58.490 56.100 -0.000 0.000 0.989 19 R CB -1.001 29.184 30.300 -0.192 0.000 0.876 19 R HN 0.158 8.380 8.270 -0.079 0.000 0.457 20 N N -1.386 117.354 118.700 0.066 0.000 2.309 20 N HA -0.159 4.622 4.740 0.068 0.000 0.182 20 N C 0.165 175.705 175.510 0.050 0.000 1.018 20 N CA 1.186 54.276 53.050 0.067 0.000 0.876 20 N CB 0.740 39.269 38.487 0.071 0.000 0.972 20 N HN -0.460 7.785 8.380 0.073 0.179 0.434 21 L N 0.095 121.346 121.223 0.048 0.000 2.514 21 L HA -0.197 4.158 4.340 0.025 0.000 0.280 21 L C -0.260 176.638 176.870 0.046 0.000 1.223 21 L CA 0.291 55.155 54.840 0.039 0.000 0.864 21 L CB -0.003 42.080 42.059 0.041 0.000 1.118 21 L HN -0.672 7.450 8.230 0.049 0.138 0.494 22 N N 2.012 120.729 118.700 0.029 0.000 2.415 22 N HA -0.106 4.652 4.740 0.031 0.000 0.248 22 N C 1.275 176.795 175.510 0.016 0.000 1.271 22 N CA -0.369 52.695 53.050 0.023 0.000 0.913 22 N CB 1.129 39.622 38.487 0.010 0.000 1.129 22 N HN -0.135 8.257 8.380 0.020 0.000 0.444 23 V N 3.949 123.867 119.914 0.006 0.000 2.469 23 V HA -0.287 3.827 4.120 -0.011 0.000 0.251 23 V C 1.281 177.358 176.094 -0.027 0.000 1.064 23 V CA 3.639 65.930 62.300 -0.014 0.000 1.066 23 V CB -0.127 31.680 31.823 -0.027 0.000 0.667 23 V HN 0.478 8.673 8.190 0.008 0.000 0.461 24 G N -1.182 107.604 108.800 -0.024 0.000 2.421 24 G HA2 -0.257 3.678 3.960 -0.042 0.000 0.216 24 G HA3 -0.257 3.688 3.960 -0.026 0.000 0.216 24 G C 1.638 176.511 174.900 -0.045 0.000 1.171 24 G CA 2.442 47.522 45.100 -0.034 0.000 0.775 24 G HN 0.377 8.647 8.290 -0.015 0.011 0.543 25 I N 3.041 123.593 120.570 -0.029 0.000 2.226 25 I HA -0.385 3.756 4.170 -0.048 0.000 0.245 25 I C 1.567 177.659 176.117 -0.042 0.000 1.100 25 I CA 2.300 63.581 61.300 -0.032 0.000 1.374 25 I CB -0.149 37.849 38.000 -0.004 0.000 1.057 25 I HN -0.880 7.321 8.210 -0.015 0.000 0.413 26 L N -0.661 120.548 121.223 -0.023 0.000 2.043 26 L HA -0.524 3.813 4.340 -0.005 0.000 0.212 26 L C 2.365 179.193 176.870 -0.069 0.000 1.075 26 L CA 3.801 58.627 54.840 -0.024 0.000 0.752 26 L CB -0.748 41.308 42.059 -0.005 0.000 0.891 26 L HN 0.199 8.423 8.230 -0.010 0.000 0.432 27 R N -1.441 119.009 120.500 -0.084 0.000 2.073 27 R HA -0.385 3.892 4.340 -0.105 0.000 0.234 27 R C 2.299 178.488 176.300 -0.184 0.000 1.134 27 R CA 3.705 59.738 56.100 -0.112 0.000 0.952 27 R CB -0.444 29.801 30.300 -0.092 0.000 0.850 27 R HN 0.343 8.394 8.270 -0.066 0.179 0.433 28 K N -0.500 119.772 120.400 -0.213 0.000 2.063 28 K HA -0.293 3.748 4.320 -0.466 0.000 0.208 28 K C 2.714 178.963 176.600 -0.586 0.000 1.048 28 K CA 3.379 59.429 56.287 -0.395 0.000 0.928 28 K CB -0.243 32.096 32.500 -0.269 0.000 0.713 28 K HN -0.016 8.083 8.250 -0.147 0.063 0.442 29 L N -1.279 119.768 121.223 -0.294 0.000 2.017 29 L HA -0.280 3.956 4.340 -0.173 0.000 0.208 29 L C 2.196 178.974 176.870 -0.153 0.000 1.073 29 L CA 3.039 57.773 54.840 -0.176 0.000 0.745 29 L CB -0.940 41.100 42.059 -0.031 0.000 0.894 29 L HN 0.407 8.526 8.230 -0.185 0.000 0.432 30 S N -0.432 115.188 115.700 -0.134 0.000 2.400 30 S HA -0.362 4.081 4.470 -0.045 0.000 0.232 30 S C 2.258 176.803 174.600 -0.092 0.000 1.025 30 S CA 3.826 61.972 58.200 -0.090 0.000 0.993 30 S CB -0.716 62.427 63.200 -0.094 0.000 0.808 30 S HN 0.272 8.331 8.310 -0.135 0.171 0.478 31 D N 0.676 120.952 120.400 -0.207 0.000 2.133 31 D HA -0.245 4.360 4.640 -0.058 0.000 0.195 31 D C 1.340 177.696 176.300 0.093 0.000 0.997 31 D CA 3.036 56.939 54.000 -0.162 0.000 0.840 31 D CB 0.065 40.605 40.800 -0.434 0.000 0.947 31 D HN 0.058 8.162 8.370 -0.296 0.089 0.452 32 F N -5.230 114.732 119.950 0.020 0.000 2.622 32 F HA 0.130 4.665 4.527 0.014 0.000 0.288 32 F C 1.339 177.153 175.800 0.023 0.000 1.120 32 F CA -0.033 57.977 58.000 0.018 0.000 1.423 32 F CB 1.102 40.111 39.000 0.016 0.000 1.127 32 F HN -0.664 7.379 8.300 -0.231 0.119 0.588 33 I N -2.880 117.803 120.570 0.188 0.000 3.708 33 I HA -0.003 4.246 4.170 0.132 0.000 0.302 33 I C 0.745 176.988 176.117 0.210 0.000 1.255 33 I CA -0.022 61.370 61.300 0.153 0.000 1.362 33 I CB 0.510 38.582 38.000 0.120 0.000 1.100 33 I HN 0.119 8.405 8.210 0.126 0.000 0.434 34 D N 0.363 120.860 120.400 0.163 0.000 2.117 34 D HA -0.063 4.712 4.640 0.224 0.000 0.198 34 D C -1.307 175.119 176.300 0.210 0.000 0.982 34 D CA 3.727 57.828 54.000 0.169 0.000 0.828 34 D CB -0.376 40.447 40.800 0.037 0.000 0.967 34 D HN -0.381 8.052 8.370 0.106 0.000 0.464 35 P HA 0.013 4.503 4.420 0.117 0.000 0.277 35 P C -0.338 177.019 177.300 0.094 0.000 1.276 35 P CA 0.174 63.344 63.100 0.117 0.000 0.788 35 P CB 0.267 32.022 31.700 0.090 0.000 1.114 36 Q N -5.652 114.176 119.800 0.046 0.000 2.406 36 Q HA -0.416 3.915 4.340 -0.015 0.000 0.236 36 Q C -0.881 175.081 176.000 -0.063 0.000 0.799 36 Q CA 1.202 56.999 55.803 -0.010 0.000 1.286 36 Q CB -1.033 27.691 28.738 -0.024 0.000 1.615 36 Q HN 0.434 8.733 8.270 0.049 0.000 0.621 37 E N -5.199 114.965 120.200 -0.060 0.000 2.539 37 E HA -0.471 3.688 4.350 -0.317 0.000 0.253 37 E C 0.718 177.070 176.600 -0.414 0.000 1.145 37 E CA 0.592 56.814 56.400 -0.297 0.000 0.738 37 E CB -1.315 28.197 29.700 -0.312 0.000 1.308 37 E HN 0.049 8.360 8.360 0.049 0.078 0.409 38 G N -0.453 108.248 108.800 -0.166 0.000 2.469 38 G HA2 -0.316 3.561 3.960 -0.139 0.000 0.219 38 G HA3 -0.316 3.694 3.960 -0.007 -0.055 0.219 38 G C 0.566 175.376 174.900 -0.150 0.000 1.150 38 G CA 2.071 47.104 45.100 -0.112 0.000 0.763 38 G HN 0.446 8.692 8.290 -0.027 0.028 0.561 39 W N -1.182 120.062 121.300 -0.094 0.000 2.381 39 W HA -0.320 4.233 4.660 -0.178 0.000 0.301 39 W C 1.019 177.450 176.519 -0.146 0.000 1.205 39 W CA 1.475 58.724 57.345 -0.159 0.000 1.285 39 W CB -1.233 28.103 29.460 -0.207 0.000 1.133 39 W HN -0.084 8.203 8.180 0.178 0.000 0.521 40 K N 1.001 120.598 120.400 -1.339 0.000 2.057 40 K HA -0.418 3.440 4.320 -0.770 0.000 0.207 40 K C 2.341 178.676 176.600 -0.442 0.000 1.049 40 K CA 3.703 59.378 56.287 -1.021 0.000 0.931 40 K CB -0.601 31.195 32.500 -1.174 0.000 0.714 40 K HN -0.781 6.135 8.250 -2.081 0.086 0.440 41 K N -0.357 119.814 120.400 -0.381 0.000 2.025 41 K HA -0.289 3.913 4.320 -0.196 0.000 0.207 41 K C 2.503 178.999 176.600 -0.173 0.000 1.049 41 K CA 3.208 59.359 56.287 -0.226 0.000 0.933 41 K CB -0.123 32.258 32.500 -0.198 0.000 0.714 41 K HN -0.371 7.483 8.250 -0.470 0.114 0.438 42 L N -0.358 120.758 121.223 -0.179 0.000 1.989 42 L HA -0.423 3.810 4.340 -0.177 0.000 0.211 42 L C 1.432 178.169 176.870 -0.220 0.000 1.071 42 L CA 3.079 57.801 54.840 -0.196 0.000 0.749 42 L CB -0.486 41.463 42.059 -0.184 0.000 0.890 42 L HN -0.013 8.106 8.230 -0.185 0.000 0.431 43 A N -1.216 121.511 122.820 -0.155 0.000 1.873 43 A HA -0.320 3.979 4.320 -0.034 0.000 0.218 43 A C 2.779 180.415 177.584 0.087 0.000 1.193 43 A CA 3.089 55.124 52.037 -0.002 0.000 0.629 43 A CB -0.733 18.336 19.000 0.115 0.000 0.826 43 A HN 0.278 8.226 8.150 -0.154 0.109 0.447 44 V N -1.945 117.978 119.914 0.014 0.000 2.809 44 V HA -0.240 3.926 4.120 0.077 0.000 0.256 44 V C 0.399 176.484 176.094 -0.014 0.000 1.080 44 V CA 2.053 64.364 62.300 0.019 0.000 1.102 44 V CB 0.193 32.006 31.823 -0.017 0.000 0.705 44 V HN -0.149 8.013 8.190 -0.046 0.000 0.475 45 A N -2.279 120.509 122.820 -0.053 0.000 2.119 45 A HA -0.071 4.231 4.320 -0.030 0.000 0.216 45 A C -0.020 177.535 177.584 -0.048 0.000 1.152 45 A CA 0.869 52.876 52.037 -0.051 0.000 0.708 45 A CB 0.188 19.148 19.000 -0.067 0.000 0.805 45 A HN -0.617 7.346 8.150 -0.082 0.137 0.460 46 I N 0.744 121.270 120.570 -0.073 0.000 2.347 46 I HA -0.178 3.980 4.170 -0.020 0.000 0.294 46 I C -1.485 174.613 176.117 -0.031 0.000 1.090 46 I CA 0.414 61.676 61.300 -0.064 0.000 1.314 46 I CB -0.562 37.325 38.000 -0.189 0.000 1.423 46 I HN -0.634 7.370 8.210 -0.067 0.166 0.503 47 K N 7.479 127.883 120.400 0.007 0.000 2.139 47 K HA 0.464 4.897 4.320 -0.035 -0.134 0.243 47 K C 0.064 176.674 176.600 0.016 0.000 0.983 47 K CA -1.820 54.465 56.287 -0.003 0.000 0.890 47 K CB 1.861 34.367 32.500 0.011 0.000 1.090 47 K HN -0.087 8.186 8.250 0.038 0.000 0.445 48 K N 1.157 121.554 120.400 -0.005 0.000 2.132 48 K HA 0.048 4.384 4.320 0.027 0.000 0.240 48 K C 0.303 176.920 176.600 0.028 0.000 1.036 48 K CA -0.711 55.582 56.287 0.011 0.000 0.888 48 K CB -1.346 31.148 32.500 -0.010 0.000 1.071 48 K HN 0.338 8.461 8.250 -0.021 0.114 0.502 49 P HA -0.142 4.302 4.420 0.040 0.000 0.216 49 P C 0.492 177.805 177.300 0.022 0.000 1.153 49 P CA 2.061 65.179 63.100 0.031 0.000 0.858 49 P CB 0.015 31.731 31.700 0.027 0.000 0.789 50 S N -2.519 113.190 115.700 0.015 0.000 2.423 50 S HA -0.123 4.354 4.470 0.012 0.000 0.231 50 S C 0.875 175.481 174.600 0.011 0.000 1.014 50 S CA 0.833 59.039 58.200 0.011 0.000 0.965 50 S CB 0.238 63.442 63.200 0.008 0.000 0.785 50 S HN 0.226 8.544 8.310 0.013 0.000 0.495 51 G N -0.342 108.464 108.800 0.011 0.000 2.192 51 G HA2 -0.261 3.707 3.960 0.012 0.000 0.193 51 G HA3 -0.261 3.705 3.960 0.009 0.000 0.193 51 G C -1.892 173.008 174.900 0.001 0.000 0.999 51 G CA -0.479 44.626 45.100 0.008 0.000 0.659 51 G HN -0.484 7.638 8.290 0.012 0.174 0.503 52 D N 1.232 121.630 120.400 -0.004 0.000 2.488 52 D HA -0.055 4.582 4.640 -0.004 0.000 0.238 52 D C -0.774 175.512 176.300 -0.024 0.000 1.138 52 D CA 0.183 54.177 54.000 -0.010 0.000 0.873 52 D CB 0.338 41.131 40.800 -0.012 0.000 1.183 52 D HN -0.410 7.959 8.370 -0.001 0.000 0.458 53 D N 2.798 123.188 120.400 -0.017 0.000 2.349 53 D HA -0.129 4.495 4.640 -0.028 0.000 0.266 53 D C 0.488 176.741 176.300 -0.078 0.000 1.293 53 D CA 0.890 54.876 54.000 -0.023 0.000 0.926 53 D CB -0.812 39.997 40.800 0.016 0.000 1.090 53 D HN 0.200 8.568 8.370 -0.004 0.000 0.502 54 R N 3.408 123.777 120.500 -0.219 0.000 2.096 54 R HA -0.289 3.826 4.340 -0.374 0.000 0.240 54 R C 0.919 176.906 176.300 -0.522 0.000 1.139 54 R CA 3.422 59.188 56.100 -0.556 0.000 0.952 54 R CB 0.663 30.328 30.300 -1.058 0.000 0.854 54 R HN -0.293 7.868 8.270 -0.182 0.000 0.436 55 Y N -4.697 115.689 120.300 0.142 0.000 2.488 55 Y HA 0.278 5.035 4.550 0.344 0.000 0.330 55 Y C -1.427 174.612 175.900 0.232 0.000 1.013 55 Y CA -1.760 56.480 58.100 0.235 0.000 1.304 55 Y CB -0.488 38.108 38.460 0.226 0.000 1.098 55 Y HN -0.478 7.748 8.280 -0.090 0.000 0.498 56 N N 2.907 121.829 118.700 0.371 0.000 2.364 56 N HA 0.078 4.923 4.740 0.176 0.000 0.264 56 N C 1.182 176.824 175.510 0.221 0.000 1.263 56 N CA -0.622 52.564 53.050 0.227 0.000 0.959 56 N CB 2.040 40.618 38.487 0.152 0.000 1.204 56 N HN -0.058 8.608 8.380 0.476 0.000 0.550 57 Q N 1.288 121.178 119.800 0.150 0.000 2.197 57 Q HA -0.318 4.112 4.340 0.151 0.000 0.207 57 Q C 2.352 178.445 176.000 0.155 0.000 0.984 57 Q CA 3.731 59.617 55.803 0.139 0.000 0.869 57 Q CB -0.370 28.424 28.738 0.094 0.000 0.906 57 Q HN 0.532 8.870 8.270 0.114 0.000 0.426 58 F N -0.088 119.805 119.950 -0.096 0.000 2.115 58 F HA -0.403 4.042 4.527 -0.137 0.000 0.300 58 F C 1.758 177.409 175.800 -0.250 0.000 1.092 58 F CA 2.629 60.496 58.000 -0.222 0.000 1.245 58 F CB -0.355 38.420 39.000 -0.375 0.000 0.995 58 F HN 0.026 8.435 8.300 0.200 0.010 0.481 59 H N -3.499 115.582 119.070 0.018 0.000 2.525 59 H HA -0.041 4.286 4.556 -0.382 0.000 0.275 59 H C 2.400 177.650 175.328 -0.129 0.000 0.984 59 H CA 2.207 58.147 56.048 -0.181 0.000 1.264 59 H CB 0.541 30.266 29.762 -0.061 0.000 1.432 59 H HN -0.148 8.013 8.280 -0.001 0.119 0.549 60 I N 0.815 121.515 120.570 0.215 0.000 2.226 60 I HA -0.501 4.058 4.170 0.648 0.000 0.245 60 I C 1.641 177.934 176.117 0.293 0.000 1.100 60 I CA 2.989 64.519 61.300 0.383 0.000 1.374 60 I CB -1.153 37.038 38.000 0.318 0.000 1.057 60 I HN -0.283 7.957 8.210 0.219 0.101 0.413 61 R N -1.451 119.133 120.500 0.140 0.000 2.117 61 R HA -0.356 4.063 4.340 0.133 0.000 0.243 61 R C 2.538 178.841 176.300 0.005 0.000 1.143 61 R CA 2.881 59.031 56.100 0.083 0.000 0.968 61 R CB -0.968 29.356 30.300 0.040 0.000 0.863 61 R HN 0.109 8.448 8.270 0.114 0.000 0.444 62 R N -0.674 119.763 120.500 -0.104 0.000 2.070 62 R HA -0.277 3.971 4.340 -0.152 0.000 0.233 62 R C 2.855 179.058 176.300 -0.161 0.000 1.137 62 R CA 3.271 59.251 56.100 -0.201 0.000 0.945 62 R CB -0.387 29.700 30.300 -0.355 0.000 0.845 62 R HN -0.405 7.672 8.270 -0.128 0.116 0.430 63 F N -2.371 117.531 119.950 -0.081 0.000 2.171 63 F HA -0.268 4.088 4.527 -0.284 0.000 0.300 63 F C 2.352 177.904 175.800 -0.413 0.000 1.090 63 F CA 2.107 59.932 58.000 -0.292 0.000 1.293 63 F CB -0.657 38.124 39.000 -0.365 0.000 1.013 63 F HN -0.446 7.727 8.300 -0.211 0.000 0.486 64 E N -0.679 119.527 120.200 0.009 0.000 2.118 64 E HA -0.475 3.860 4.350 -0.026 0.000 0.195 64 E C 2.236 178.824 176.600 -0.021 0.000 0.992 64 E CA 3.110 59.534 56.400 0.040 0.000 0.804 64 E CB -0.372 29.446 29.700 0.196 0.000 0.741 64 E HN 0.399 8.761 8.360 0.184 0.107 0.458 65 A N -1.248 121.557 122.820 -0.024 0.000 1.978 65 A HA -0.246 4.063 4.320 -0.018 0.000 0.220 65 A C 1.892 179.442 177.584 -0.056 0.000 1.170 65 A CA 3.073 55.089 52.037 -0.034 0.000 0.636 65 A CB -0.906 18.069 19.000 -0.042 0.000 0.810 65 A HN -0.068 7.976 8.150 -0.017 0.095 0.448 66 L N -1.790 119.382 121.223 -0.085 0.000 1.961 66 L HA -0.317 3.974 4.340 -0.082 0.000 0.210 66 L C 2.504 179.300 176.870 -0.122 0.000 1.072 66 L CA 2.851 57.627 54.840 -0.107 0.000 0.749 66 L CB -0.456 41.523 42.059 -0.133 0.000 0.889 66 L HN -0.616 7.432 8.230 -0.089 0.130 0.432 67 L N -4.073 117.047 121.223 -0.173 0.000 2.131 67 L HA -0.175 4.189 4.340 -0.140 -0.108 0.210 67 L C 2.455 179.292 176.870 -0.056 0.000 1.092 67 L CA 2.564 57.323 54.840 -0.136 0.000 0.759 67 L CB -0.592 41.368 42.059 -0.164 0.000 0.903 67 L HN -0.738 7.347 8.230 -0.242 0.000 0.435 68 Q N -2.266 117.513 119.800 -0.035 0.000 2.437 68 Q HA -0.169 4.173 4.340 0.002 0.000 0.210 68 Q C 1.511 177.499 176.000 -0.019 0.000 0.972 68 Q CA 2.144 57.940 55.803 -0.011 0.000 0.903 68 Q CB 0.037 28.776 28.738 0.001 0.000 0.967 68 Q HN 0.410 8.637 8.270 -0.046 0.015 0.486 69 T N -7.510 107.023 114.554 -0.034 0.000 2.980 69 T HA 0.169 4.505 4.350 -0.024 0.000 0.252 69 T C 0.973 175.650 174.700 -0.038 0.000 0.962 69 T CA 0.003 62.084 62.100 -0.032 0.000 0.932 69 T CB 2.361 71.209 68.868 -0.034 0.000 1.188 69 T HN -0.111 7.912 8.240 -0.049 0.188 0.500 70 G N 1.536 110.305 108.800 -0.051 0.000 2.370 70 G HA2 -0.259 3.670 3.960 -0.050 0.000 0.174 70 G HA3 -0.259 3.674 3.960 -0.045 0.000 0.174 70 G C -0.785 174.072 174.900 -0.072 0.000 1.002 70 G CA -0.129 44.939 45.100 -0.054 0.000 0.730 70 G HN 0.063 8.316 8.290 -0.062 0.000 0.497 71 K N 1.767 122.116 120.400 -0.085 0.000 2.270 71 K HA 0.064 4.326 4.320 -0.096 0.000 0.276 71 K C -0.719 175.797 176.600 -0.141 0.000 1.023 71 K CA -0.530 55.695 56.287 -0.103 0.000 0.955 71 K CB 0.836 33.278 32.500 -0.096 0.000 0.975 71 K HN -0.517 7.684 8.250 -0.081 0.000 0.471 72 S N 1.962 117.572 115.700 -0.150 0.000 2.510 72 S HA 0.217 4.689 4.470 -0.207 -0.126 0.279 72 S C 0.178 174.605 174.600 -0.287 0.000 1.284 72 S CA -2.424 55.656 58.200 -0.200 0.000 1.059 72 S CB 0.908 64.015 63.200 -0.156 0.000 0.901 72 S HN 0.388 8.620 8.310 -0.129 0.000 0.491 73 P HA -0.034 4.087 4.420 -0.499 0.000 0.221 73 P C 1.214 178.151 177.300 -0.606 0.000 1.150 73 P CA 2.003 64.661 63.100 -0.737 0.000 0.800 73 P CB 0.538 31.272 31.700 -1.611 0.000 0.787 74 T N 0.794 115.129 114.554 -0.366 0.000 2.652 74 T HA -0.421 3.868 4.350 -0.102 0.000 0.267 74 T C 1.120 175.734 174.700 -0.145 0.000 1.039 74 T CA 5.264 67.268 62.100 -0.160 0.000 1.153 74 T CB -0.489 68.345 68.868 -0.056 0.000 0.863 74 T HN -0.563 7.445 8.240 -0.351 0.021 0.428 75 C N 0.901 120.123 119.300 -0.129 0.000 2.436 75 C HA -0.442 4.008 4.460 -0.016 0.000 0.277 75 C C 1.774 176.751 174.990 -0.023 0.000 1.241 75 C CA 3.644 62.622 59.018 -0.067 0.000 1.721 75 C CB -1.084 26.596 27.740 -0.101 0.000 2.043 75 C HN 0.033 8.171 8.230 -0.154 0.000 0.472 76 E N -0.071 120.086 120.200 -0.072 0.000 2.058 76 E HA -0.365 4.059 4.350 0.124 0.000 0.194 76 E C 2.606 179.257 176.600 0.086 0.000 0.997 76 E CA 3.324 59.761 56.400 0.061 0.000 0.801 76 E CB -0.525 29.242 29.700 0.112 0.000 0.746 76 E HN -0.819 7.460 8.360 -0.135 0.000 0.450 77 L N 0.427 121.437 121.223 -0.354 0.000 1.989 77 L HA -0.292 3.785 4.340 -0.437 0.000 0.211 77 L C 1.841 178.707 176.870 -0.006 0.000 1.071 77 L CA 3.282 57.806 54.840 -0.526 0.000 0.749 77 L CB -0.286 41.206 42.059 -0.944 0.000 0.890 77 L HN -0.089 7.822 8.230 -0.533 0.000 0.431 78 L N -2.210 119.063 121.223 0.085 0.000 2.046 78 L HA -0.472 4.171 4.340 0.504 0.000 0.208 78 L C 2.376 179.417 176.870 0.285 0.000 1.077 78 L CA 3.178 58.190 54.840 0.287 0.000 0.747 78 L CB -0.451 41.734 42.059 0.211 0.000 0.896 78 L HN 0.099 8.211 8.230 -0.019 0.107 0.432 79 F N -0.211 119.786 119.950 0.079 0.000 2.075 79 F HA -0.512 4.040 4.527 0.042 0.000 0.297 79 F C 1.556 177.406 175.800 0.082 0.000 1.113 79 F CA 3.494 61.528 58.000 0.057 0.000 1.218 79 F CB 0.224 39.242 39.000 0.029 0.000 0.984 79 F HN 0.195 8.681 8.300 0.330 0.011 0.472 80 D N -1.373 119.140 120.400 0.188 0.000 2.097 80 D HA -0.385 4.242 4.640 -0.021 0.000 0.195 80 D C 2.386 178.774 176.300 0.147 0.000 0.989 80 D CA 3.529 57.600 54.000 0.117 0.000 0.827 80 D CB 0.194 41.139 40.800 0.241 0.000 0.966 80 D HN -0.047 8.536 8.370 0.355 0.000 0.456 81 W N 1.830 123.149 121.300 0.032 0.000 2.364 81 W HA -0.161 4.642 4.660 0.239 0.000 0.281 81 W C 1.862 178.406 176.519 0.041 0.000 1.219 81 W CA 2.316 59.727 57.345 0.110 0.000 1.220 81 W CB -0.373 29.154 29.460 0.111 0.000 1.127 81 W HN 0.363 8.763 8.180 0.366 0.000 0.556 82 G N -2.405 106.315 108.800 -0.133 0.000 2.513 82 G HA2 -0.539 3.202 3.960 -0.364 0.000 0.219 82 G HA3 -0.539 3.265 3.960 -0.259 0.000 0.219 82 G C 1.112 175.845 174.900 -0.279 0.000 1.160 82 G CA 2.303 47.236 45.100 -0.279 0.000 0.767 82 G HN -0.503 7.660 8.290 -0.003 0.125 0.571 83 T N -0.747 113.676 114.554 -0.218 0.000 2.915 83 T HA -0.134 4.072 4.350 -0.241 0.000 0.269 83 T C 1.232 175.865 174.700 -0.112 0.000 1.071 83 T CA 2.456 64.446 62.100 -0.185 0.000 1.132 83 T CB -0.337 68.438 68.868 -0.155 0.000 0.878 83 T HN -0.079 7.941 8.240 -0.192 0.105 0.479 84 T N -0.101 114.437 114.554 -0.026 0.000 2.833 84 T HA -0.146 4.225 4.350 0.034 0.000 0.269 84 T C -0.835 173.828 174.700 -0.061 0.000 1.054 84 T CA 2.424 64.546 62.100 0.036 0.000 1.135 84 T CB 0.529 69.553 68.868 0.260 0.000 0.869 84 T HN -0.622 7.483 8.240 0.013 0.144 0.466 85 N N -1.975 116.618 118.700 -0.179 0.000 3.527 85 N HA -0.273 4.351 4.740 -0.334 -0.084 0.265 85 N C -1.858 173.546 175.510 -0.177 0.000 1.041 85 N CA 0.576 53.496 53.050 -0.216 0.000 0.677 85 N CB -1.781 36.612 38.487 -0.156 0.000 1.202 85 N HN -0.464 7.650 8.380 -0.233 0.126 0.595 86 C N -1.759 117.328 119.300 -0.356 0.000 3.044 86 C HA 0.458 4.819 4.460 -0.166 0.000 0.315 86 C C -1.324 173.448 174.990 -0.363 0.000 1.320 86 C CA -1.339 57.419 59.018 -0.432 0.000 1.582 86 C CB 3.605 30.805 27.740 -0.901 0.000 2.039 86 C HN 0.013 7.985 8.230 -0.430 0.000 0.466 87 T N -2.911 111.478 114.554 -0.274 0.000 2.888 87 T HA 0.448 4.820 4.350 -0.130 -0.100 0.288 87 T C 0.970 175.602 174.700 -0.114 0.000 1.063 87 T CA -2.441 59.569 62.100 -0.150 0.000 1.010 87 T CB 2.626 71.438 68.868 -0.093 0.000 1.214 87 T HN -0.147 7.971 8.240 -0.205 0.000 0.533 88 V N 1.178 121.058 119.914 -0.058 0.000 2.324 88 V HA -0.579 3.566 4.120 0.042 0.000 0.250 88 V C 1.629 177.758 176.094 0.058 0.000 1.060 88 V CA 4.803 67.111 62.300 0.013 0.000 1.042 88 V CB -0.318 31.503 31.823 -0.003 0.000 0.650 88 V HN 0.870 9.010 8.190 -0.083 0.000 0.450 89 G N -2.634 106.186 108.800 0.034 0.000 2.403 89 G HA2 -0.356 3.643 3.960 0.064 0.000 0.216 89 G HA3 -0.356 3.683 3.960 0.036 -0.057 0.216 89 G C 0.515 175.478 174.900 0.105 0.000 1.154 89 G CA 1.934 47.068 45.100 0.058 0.000 0.784 89 G HN 0.176 8.362 8.290 -0.004 0.102 0.538 90 D N 3.323 123.794 120.400 0.118 0.000 2.116 90 D HA -0.296 4.462 4.640 0.197 0.000 0.193 90 D C 1.779 178.302 176.300 0.370 0.000 0.998 90 D CA 3.466 57.602 54.000 0.226 0.000 0.836 90 D CB 0.080 41.001 40.800 0.202 0.000 0.951 90 D HN -0.776 7.558 8.370 0.060 0.073 0.449 91 L N 0.254 121.730 121.223 0.422 0.000 1.976 91 L HA -0.261 4.449 4.340 0.616 0.000 0.209 91 L C 1.725 178.744 176.870 0.249 0.000 1.071 91 L CA 2.990 58.112 54.840 0.469 0.000 0.746 91 L CB -0.164 42.155 42.059 0.433 0.000 0.890 91 L HN -0.118 8.201 8.230 0.270 0.073 0.432 92 V N 0.441 120.466 119.914 0.185 0.000 2.278 92 V HA -0.716 3.491 4.120 0.145 0.000 0.251 92 V C 1.810 177.988 176.094 0.140 0.000 1.062 92 V CA 5.275 67.662 62.300 0.145 0.000 1.038 92 V CB -0.458 31.434 31.823 0.115 0.000 0.646 92 V HN 0.437 8.623 8.190 0.172 0.107 0.447 93 D N -0.357 120.126 120.400 0.138 0.000 2.106 93 D HA -0.274 4.429 4.640 0.106 0.000 0.191 93 D C 2.797 179.165 176.300 0.113 0.000 0.997 93 D CA 3.647 57.719 54.000 0.120 0.000 0.834 93 D CB -0.010 40.862 40.800 0.120 0.000 0.956 93 D HN -0.103 8.356 8.370 0.146 -0.000 0.448 94 L N -1.267 120.026 121.223 0.116 0.000 2.093 94 L HA -0.303 4.069 4.340 0.053 0.000 0.208 94 L C 2.433 179.330 176.870 0.045 0.000 1.085 94 L CA 2.816 57.695 54.840 0.065 0.000 0.755 94 L CB 0.022 42.098 42.059 0.028 0.000 0.904 94 L HN -0.519 7.804 8.230 0.156 0.000 0.435 95 L N -1.120 120.146 121.223 0.071 0.000 2.046 95 L HA -0.522 3.818 4.340 0.001 0.000 0.208 95 L C 2.318 179.223 176.870 0.059 0.000 1.077 95 L CA 3.473 58.343 54.840 0.050 0.000 0.747 95 L CB -0.546 41.567 42.059 0.090 0.000 0.896 95 L HN 0.266 8.375 8.230 0.108 0.186 0.432 96 V N -1.314 118.697 119.914 0.160 0.000 2.287 96 V HA -0.630 3.802 4.120 0.521 0.000 0.248 96 V C 2.249 178.469 176.094 0.211 0.000 1.053 96 V CA 4.416 66.898 62.300 0.304 0.000 1.027 96 V CB -0.360 31.621 31.823 0.263 0.000 0.646 96 V HN 0.371 8.652 8.190 0.151 0.000 0.447 97 Q N 1.428 121.295 119.800 0.112 0.000 2.181 97 Q HA -0.246 4.151 4.340 0.095 0.000 0.205 97 Q C 1.556 177.565 176.000 0.015 0.000 0.980 97 Q CA 2.961 58.805 55.803 0.068 0.000 0.862 97 Q CB -0.067 28.698 28.738 0.045 0.000 0.905 97 Q HN -0.244 8.030 8.270 0.104 0.058 0.429 98 I N -9.282 111.264 120.570 -0.040 0.000 3.875 98 I HA 0.234 4.355 4.170 -0.081 0.000 0.329 98 I C -0.969 175.024 176.117 -0.206 0.000 1.295 98 I CA -0.808 60.430 61.300 -0.103 0.000 1.129 98 I CB 0.141 38.076 38.000 -0.108 0.000 1.008 98 I HN -0.572 7.504 8.210 -0.027 0.118 0.413 99 E N -3.031 116.967 120.200 -0.335 0.000 3.763 99 E HA -0.342 3.233 4.350 -1.292 0.000 0.319 99 E C -0.847 175.034 176.600 -1.198 0.000 0.804 99 E CA 1.211 57.086 56.400 -0.876 0.000 1.196 99 E CB -0.878 28.557 29.700 -0.441 0.000 1.607 99 E HN 0.078 8.147 8.360 -0.175 0.186 0.431 100 L N 0.815 121.642 121.223 -0.660 0.000 2.648 100 L HA 0.184 4.299 4.340 -0.376 0.000 0.238 100 L C -0.866 175.875 176.870 -0.215 0.000 1.316 100 L CA -1.234 53.388 54.840 -0.364 0.000 1.241 100 L CB -2.962 39.010 42.059 -0.144 0.000 1.499 100 L HN 0.413 8.347 8.230 -0.442 0.031 0.411 101 F N 0.047 119.993 119.950 -0.008 0.000 2.234 101 F HA -0.327 4.206 4.527 0.010 0.000 0.299 101 F C 1.900 177.690 175.800 -0.017 0.000 1.087 101 F CA 2.285 60.281 58.000 -0.007 0.000 1.340 101 F CB -1.306 37.684 39.000 -0.017 0.000 1.031 101 F HN -0.462 7.148 8.300 -1.023 0.076 0.500 102 A N 0.768 123.616 122.820 0.046 0.000 1.849 102 A HA -0.267 4.025 4.320 -0.046 0.000 0.217 102 A C -1.021 176.594 177.584 0.051 0.000 1.202 102 A CA 4.390 56.383 52.037 -0.074 0.000 0.629 102 A CB -2.650 16.140 19.000 -0.350 0.000 0.834 102 A HN 0.581 8.713 8.150 -0.030 0.000 0.447 103 P HA -0.155 4.563 4.420 0.496 0.000 0.218 103 P C 1.176 178.597 177.300 0.203 0.000 1.149 103 P CA 2.314 65.609 63.100 0.324 0.000 0.817 103 P CB -0.599 31.301 31.700 0.334 0.000 0.785 104 A N -0.822 122.096 122.820 0.164 0.000 1.865 104 A HA -0.371 4.035 4.320 0.145 0.000 0.217 104 A C 2.014 179.678 177.584 0.135 0.000 1.191 104 A CA 3.387 55.517 52.037 0.154 0.000 0.623 104 A CB -0.919 18.193 19.000 0.187 0.000 0.826 104 A HN -0.355 7.885 8.150 0.151 0.000 0.444 105 T N 0.197 114.830 114.554 0.131 0.000 2.788 105 T HA -0.295 4.252 4.350 0.083 -0.147 0.268 105 T C 1.341 176.102 174.700 0.103 0.000 1.044 105 T CA 4.274 66.433 62.100 0.099 0.000 1.139 105 T CB 0.034 68.951 68.868 0.082 0.000 0.867 105 T HN 0.011 8.338 8.240 0.145 0.000 0.454 106 L N -0.269 121.039 121.223 0.143 0.000 2.042 106 L HA -0.299 4.125 4.340 0.141 0.000 0.210 106 L C 0.844 177.782 176.870 0.112 0.000 1.076 106 L CA 2.528 57.464 54.840 0.160 0.000 0.749 106 L CB -0.192 42.032 42.059 0.275 0.000 0.893 106 L HN -0.457 7.791 8.230 0.168 0.083 0.432 107 L N -4.694 116.594 121.223 0.110 0.000 2.023 107 L HA -0.160 4.221 4.340 0.069 0.000 0.205 107 L C 0.506 177.414 176.870 0.064 0.000 1.073 107 L CA 2.336 57.225 54.840 0.082 0.000 0.745 107 L CB 0.838 42.952 42.059 0.091 0.000 0.900 107 L HN -0.767 7.526 8.230 0.131 0.015 0.435 108 L N -5.084 116.180 121.223 0.068 0.000 2.595 108 L HA 0.468 4.833 4.340 0.041 0.000 0.259 108 L C -2.321 174.579 176.870 0.050 0.000 1.033 108 L CA -2.462 52.408 54.840 0.051 0.000 0.901 108 L CB 3.182 45.270 42.059 0.048 0.000 1.151 108 L HN -0.188 8.092 8.230 0.083 0.000 0.453 109 P HA 0.014 4.501 4.420 0.046 -0.039 0.242 109 P C -0.832 176.481 177.300 0.021 0.000 1.197 109 P CA 1.294 64.416 63.100 0.036 0.000 0.765 109 P CB 0.147 31.866 31.700 0.032 0.000 0.936 110 D N -3.220 117.192 120.400 0.019 0.000 2.338 110 D HA -0.091 4.550 4.640 0.002 0.000 0.208 110 D C 0.111 176.416 176.300 0.007 0.000 0.997 110 D CA 1.153 55.158 54.000 0.008 0.000 0.880 110 D CB 0.306 41.111 40.800 0.008 0.000 0.980 110 D HN 0.074 8.370 8.370 0.024 0.088 0.509 111 A N -0.470 122.362 122.820 0.020 0.000 2.251 111 A HA 0.065 4.395 4.320 0.017 0.000 0.209 111 A C -0.863 176.736 177.584 0.025 0.000 1.187 111 A CA 0.794 52.846 52.037 0.025 0.000 0.823 111 A CB 0.520 19.545 19.000 0.041 0.000 0.846 111 A HN -0.692 7.475 8.150 0.028 0.000 0.486 112 V N -1.332 118.588 119.914 0.009 0.000 2.487 112 V HA 0.362 4.480 4.120 -0.004 0.000 0.298 112 V C -2.184 173.856 176.094 -0.090 0.000 1.028 112 V CA -4.675 57.614 62.300 -0.018 0.000 0.860 112 V CB 3.007 34.852 31.823 0.037 0.000 0.991 112 V HN -0.486 7.623 8.190 0.006 0.085 0.427 113 P HA 0.023 4.389 4.420 -0.089 0.000 0.222 113 P C -0.668 176.529 177.300 -0.173 0.000 1.153 113 P CA 0.692 63.708 63.100 -0.140 0.000 0.798 113 P CB 0.401 32.019 31.700 -0.136 0.000 0.796 114 Q N -0.441 119.191 119.800 -0.280 0.000 2.244 114 Q HA -0.113 4.107 4.340 -0.200 0.000 0.278 114 Q C 0.105 176.027 176.000 -0.129 0.000 1.093 114 Q CA 0.129 55.787 55.803 -0.241 0.000 0.916 114 Q CB -0.536 27.981 28.738 -0.369 0.000 1.159 114 Q HN -0.092 7.930 8.270 -0.413 0.000 0.384 115 T N 6.212 120.713 114.554 -0.088 0.000 3.121 115 T HA -0.175 4.147 4.350 -0.046 0.000 0.256 115 T C -0.411 174.265 174.700 -0.039 0.000 0.942 115 T CA 1.211 63.279 62.100 -0.053 0.000 1.158 115 T CB -0.795 68.047 68.868 -0.043 0.000 0.963 115 T HN 0.244 8.428 8.240 -0.093 0.000 0.660 116 V N 7.418 127.314 119.914 -0.030 0.000 2.852 116 V HA 0.118 4.231 4.120 -0.012 0.000 0.300 116 V C -2.859 173.234 176.094 -0.003 0.000 1.205 116 V CA -0.390 61.901 62.300 -0.014 0.000 0.940 116 V CB 2.769 34.587 31.823 -0.010 0.000 1.047 116 V HN -0.275 7.897 8.190 -0.032 0.000 0.429 117 K N 5.030 125.430 120.400 0.001 0.000 2.578 117 K HA 0.480 4.808 4.320 0.014 0.000 0.287 117 K C -2.000 174.605 176.600 0.008 0.000 1.010 117 K CA -0.691 55.601 56.287 0.009 0.000 0.889 117 K CB 2.107 34.613 32.500 0.011 0.000 1.514 117 K HN -0.203 8.046 8.250 -0.002 0.000 0.424 118 S N -0.031 115.677 115.700 0.014 0.000 2.537 118 S HA 0.280 4.756 4.470 0.010 0.000 0.270 118 S C -1.256 173.356 174.600 0.021 0.000 1.142 118 S CA -0.173 58.035 58.200 0.014 0.000 0.870 118 S CB 0.771 63.978 63.200 0.010 0.000 1.112 118 S HN 0.087 8.409 8.310 0.020 0.000 0.466 119 L N 2.043 123.277 121.223 0.018 0.000 2.380 119 L HA 0.540 4.894 4.340 0.024 0.000 0.273 119 L C -1.613 175.271 176.870 0.025 0.000 1.138 119 L CA -1.573 53.279 54.840 0.021 0.000 0.832 119 L CB -0.239 41.829 42.059 0.016 0.000 1.124 119 L HN -0.085 8.153 8.230 0.014 0.000 0.454 120 P HA 0.252 4.692 4.420 0.034 0.000 0.280 120 P C -1.619 175.696 177.300 0.024 0.000 1.244 120 P CA -1.462 61.657 63.100 0.033 0.000 0.784 120 P CB -0.205 31.520 31.700 0.041 0.000 0.913 121 P HA 0.129 4.558 4.420 0.015 0.000 0.274 121 P C -0.792 176.517 177.300 0.016 0.000 1.260 121 P CA -0.302 62.808 63.100 0.017 0.000 0.793 121 P CB 0.580 32.290 31.700 0.016 0.000 1.048 122 S N 0.889 116.597 115.700 0.013 0.000 2.526 122 S HA 0.250 4.727 4.470 0.012 0.000 0.293 122 S C -0.228 174.378 174.600 0.009 0.000 1.092 122 S CA -0.224 57.983 58.200 0.011 0.000 0.980 122 S CB 2.255 65.460 63.200 0.010 0.000 1.048 122 S HN 0.213 8.530 8.310 0.012 0.000 0.483 123 G N 1.438 110.243 108.800 0.009 0.000 3.332 123 G HA2 0.180 4.144 3.960 0.006 0.000 0.300 123 G HA3 0.180 4.145 3.960 0.007 0.000 0.300 123 G C -1.768 173.136 174.900 0.006 0.000 2.973 123 G CA 0.125 45.229 45.100 0.007 0.000 0.684 123 G HN 0.166 8.461 8.290 0.009 0.000 0.317 124 P HA 0.146 4.568 4.420 0.004 0.000 0.230 124 P C -0.556 176.746 177.300 0.004 0.000 1.791 124 P CA -0.872 62.230 63.100 0.004 0.000 1.020 124 P CB -1.163 30.540 31.700 0.004 0.000 1.977 125 S N 3.256 118.958 115.700 0.003 0.000 2.600 125 S HA 0.065 4.537 4.470 0.003 0.000 0.265 125 S C -0.114 174.487 174.600 0.002 0.000 1.325 125 S CA -0.212 57.990 58.200 0.003 0.000 1.002 125 S CB 0.757 63.959 63.200 0.003 0.000 0.921 125 S HN -0.317 7.955 8.310 0.004 0.041 0.554 126 S N 0.434 116.135 115.700 0.002 0.000 2.740 126 S HA 0.782 5.253 4.470 0.001 0.000 0.300 126 S C -0.914 173.686 174.600 0.001 0.000 1.147 126 S CA -1.049 57.152 58.200 0.001 0.000 0.871 126 S CB 2.690 65.891 63.200 0.001 0.000 1.173 126 S HN 0.681 8.992 8.310 0.002 0.000 0.510 127 G N 0.000 108.800 108.800 0.000 0.000 5.446 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 127 G CA 0.000 45.100 45.100 0.000 0.000 0.502 127 G HN 0.000 8.290 8.290 0.000 0.000 0.925