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 1tr4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEGCVSNLMV CNLAYSGKLE ELKESILADK SLATRTDQDS RTALHWACSA DATA SEQUENCE GHTEIVEFLL QLGVPVNDKD DAGWSPLHIA ASAGRDEIVK ALLGKGAQVN DATA SEQUENCE AVNQNGCTPL HYAASKNRHE IAVMLLEGGA NPDAKDHYEA TAMHRAAAKG DATA SEQUENCE NLKMIHILLY YKASTNIQDT EGNTPLHLAC DEERVEEAKL LVSQGASIYI DATA SEQUENCE ENKEEKTPLQ VAKGGLGLIL KRMVEG 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 4.561 4.480 0.135 0.000 0.227 1 M C 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.357 55.300 0.095 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 E N 0.036 120.265 120.200 0.048 0.000 2.869 2 E HA -0.044 4.314 4.350 0.013 0.000 0.258 2 E C 0.908 177.520 176.600 0.021 0.000 1.354 2 E CA -0.006 56.408 56.400 0.023 0.000 1.065 2 E CB 0.928 30.631 29.700 0.005 0.000 1.215 2 E HN -0.146 8.237 8.360 0.037 0.000 0.659 3 G N -0.231 108.568 108.800 -0.001 0.000 2.774 3 G HA2 -0.426 3.520 3.960 -0.022 0.000 0.342 3 G HA3 -0.426 3.526 3.960 -0.013 0.000 0.342 3 G C -0.971 173.924 174.900 -0.009 0.000 1.185 3 G CA 1.126 46.219 45.100 -0.012 0.000 0.956 3 G HN 0.220 8.504 8.290 -0.010 0.000 0.561 4 C N 0.842 120.130 119.300 -0.021 0.000 2.464 4 C HA 0.228 4.643 4.460 -0.075 0.000 0.398 4 C C -0.017 174.940 174.990 -0.055 0.000 1.451 4 C CA -2.174 56.809 59.018 -0.060 0.000 1.986 4 C CB 2.541 30.232 27.740 -0.081 0.000 2.004 4 C HN -0.253 7.966 8.230 -0.019 0.000 0.530 5 V N -5.777 114.024 119.914 -0.190 0.000 2.988 5 V HA 0.212 4.290 4.120 -0.070 0.000 0.223 5 V C 0.343 176.359 176.094 -0.130 0.000 1.144 5 V CA 1.104 63.263 62.300 -0.235 0.000 1.242 5 V CB 0.672 32.013 31.823 -0.804 0.000 1.073 5 V HN 0.080 8.114 8.190 -0.261 0.000 0.508 6 S N -1.361 114.243 115.700 -0.160 0.000 3.364 6 S HA -0.068 4.376 4.470 -0.043 0.000 0.257 6 S C -0.997 173.561 174.600 -0.069 0.000 1.098 6 S CA 0.122 58.283 58.200 -0.064 0.000 0.888 6 S CB 0.178 63.376 63.200 -0.003 0.000 0.925 6 S HN -0.012 8.138 8.310 -0.267 0.000 0.442 7 N N -0.195 118.448 118.700 -0.095 0.000 2.853 7 N HA 0.203 4.903 4.740 -0.067 0.000 0.258 7 N C -2.208 173.238 175.510 -0.107 0.000 1.444 7 N CA -0.110 52.897 53.050 -0.073 0.000 0.837 7 N CB 2.506 40.977 38.487 -0.026 0.000 1.489 7 N HN -0.380 7.921 8.380 -0.131 0.000 0.529 8 L N -0.747 120.433 121.223 -0.071 0.000 2.932 8 L HA -0.253 4.062 4.340 -0.041 0.000 0.604 8 L C -0.041 176.763 176.870 -0.111 0.000 1.002 8 L CA 0.408 55.207 54.840 -0.068 0.000 1.316 8 L CB 0.311 42.346 42.059 -0.041 0.000 1.668 8 L HN 0.443 8.643 8.230 -0.050 0.000 0.803 9 M N 5.112 124.666 119.600 -0.077 0.000 2.106 9 M HA -0.432 4.176 4.480 -0.099 -0.188 0.259 9 M C 1.173 177.423 176.300 -0.084 0.000 1.068 9 M CA 3.408 58.660 55.300 -0.080 0.000 1.100 9 M CB 0.321 32.892 32.600 -0.048 0.000 1.351 9 M HN 0.483 8.741 8.290 -0.054 0.000 0.404 10 V N -1.733 118.151 119.914 -0.050 0.000 2.407 10 V HA -0.396 3.720 4.120 -0.007 0.000 0.248 10 V C 1.920 177.984 176.094 -0.050 0.000 1.055 10 V CA 3.617 65.905 62.300 -0.019 0.000 1.049 10 V CB -1.560 30.279 31.823 0.026 0.000 0.662 10 V HN -0.032 8.130 8.190 -0.036 0.007 0.455 11 C N -0.460 118.761 119.300 -0.132 0.000 2.432 11 C HA -0.377 4.046 4.460 -0.061 0.000 0.277 11 C C 1.786 176.432 174.990 -0.573 0.000 1.249 11 C CA 4.513 63.328 59.018 -0.337 0.000 1.725 11 C CB -0.671 26.758 27.740 -0.519 0.000 2.028 11 C HN -0.447 7.627 8.230 -0.116 0.087 0.477 12 N N 0.796 119.200 118.700 -0.493 0.000 2.216 12 N HA -0.280 4.168 4.740 -0.487 0.000 0.183 12 N C 1.902 177.340 175.510 -0.121 0.000 1.017 12 N CA 2.967 55.803 53.050 -0.355 0.000 0.861 12 N CB -0.932 37.391 38.487 -0.273 0.000 0.986 12 N HN -0.495 7.646 8.380 -0.398 0.000 0.428 13 L N 0.672 121.831 121.223 -0.106 0.000 2.012 13 L HA -0.371 3.921 4.340 -0.079 0.000 0.210 13 L C 1.937 178.771 176.870 -0.059 0.000 1.073 13 L CA 4.111 58.908 54.840 -0.072 0.000 0.748 13 L CB -0.784 41.242 42.059 -0.055 0.000 0.891 13 L HN 0.286 8.439 8.230 -0.128 0.000 0.431 14 A N -2.253 120.570 122.820 0.006 0.000 1.969 14 A HA -0.289 4.024 4.320 -0.012 0.000 0.218 14 A C 2.193 179.877 177.584 0.167 0.000 1.169 14 A CA 2.785 54.865 52.037 0.071 0.000 0.635 14 A CB -0.688 18.417 19.000 0.175 0.000 0.810 14 A HN -0.406 7.746 8.150 0.003 0.000 0.445 15 Y N -0.153 120.172 120.300 0.041 0.000 2.200 15 Y HA -0.227 4.518 4.550 0.325 0.000 0.290 15 Y C 1.804 177.788 175.900 0.139 0.000 1.137 15 Y CA 1.089 59.280 58.100 0.152 0.000 1.163 15 Y CB 0.236 38.695 38.460 -0.000 0.000 0.988 15 Y HN -0.553 7.726 8.280 0.180 0.109 0.518 16 S N -4.708 110.997 115.700 0.007 0.000 2.558 16 S HA -0.050 4.386 4.470 -0.057 0.000 0.217 16 S C 0.532 175.000 174.600 -0.220 0.000 0.975 16 S CA 1.193 59.350 58.200 -0.071 0.000 0.912 16 S CB 0.847 64.012 63.200 -0.058 0.000 0.776 16 S HN 0.185 8.410 8.310 0.024 0.100 0.526 17 G N 0.864 109.302 108.800 -0.603 0.000 2.204 17 G HA2 -0.281 2.741 3.960 -1.563 0.000 0.244 17 G HA3 -0.281 2.957 3.960 -1.204 0.000 0.244 17 G C -0.553 174.102 174.900 -0.408 0.000 1.062 17 G CA 0.480 44.932 45.100 -1.080 0.000 0.798 17 G HN -0.566 7.297 8.290 -0.422 0.174 0.496 18 K N -1.017 119.228 120.400 -0.258 0.000 2.403 18 K HA 0.330 4.561 4.320 -0.148 0.000 0.235 18 K C -1.005 175.506 176.600 -0.149 0.000 1.142 18 K CA -2.072 54.118 56.287 -0.160 0.000 1.114 18 K CB -1.162 31.270 32.500 -0.114 0.000 1.777 18 K HN 0.159 8.261 8.250 -0.246 0.000 0.424 19 L N 3.737 124.863 121.223 -0.163 0.000 2.042 19 L HA -0.445 3.799 4.340 -0.160 0.000 0.210 19 L C 0.995 177.727 176.870 -0.230 0.000 1.076 19 L CA 3.980 58.711 54.840 -0.181 0.000 0.749 19 L CB 0.054 42.016 42.059 -0.163 0.000 0.893 19 L HN -0.387 7.701 8.230 -0.168 0.042 0.432 20 E N -1.262 118.832 120.200 -0.176 0.000 2.058 20 E HA -0.449 3.779 4.350 -0.202 0.000 0.194 20 E C 1.928 178.444 176.600 -0.140 0.000 0.997 20 E CA 4.153 60.456 56.400 -0.162 0.000 0.801 20 E CB -0.955 28.678 29.700 -0.111 0.000 0.746 20 E HN 0.442 8.715 8.360 -0.145 0.000 0.450 21 E N -1.303 118.832 120.200 -0.109 0.000 2.150 21 E HA -0.245 4.065 4.350 -0.067 0.000 0.193 21 E C 2.184 178.744 176.600 -0.067 0.000 0.985 21 E CA 2.789 59.142 56.400 -0.078 0.000 0.814 21 E CB -0.343 29.317 29.700 -0.067 0.000 0.752 21 E HN -0.131 8.164 8.360 -0.109 0.000 0.466 22 L N -0.293 120.879 121.223 -0.084 0.000 2.072 22 L HA -0.214 4.132 4.340 0.010 0.000 0.205 22 L C 1.681 178.548 176.870 -0.005 0.000 1.079 22 L CA 2.579 57.405 54.840 -0.024 0.000 0.752 22 L CB -0.684 41.374 42.059 -0.002 0.000 0.906 22 L HN 0.145 8.191 8.230 -0.114 0.115 0.436 23 K N -0.605 119.648 120.400 -0.244 0.000 2.026 23 K HA -0.393 3.731 4.320 -0.327 0.000 0.208 23 K C 2.378 178.959 176.600 -0.033 0.000 1.048 23 K CA 4.196 60.257 56.287 -0.376 0.000 0.929 23 K CB -0.266 31.790 32.500 -0.740 0.000 0.713 23 K HN 0.552 8.503 8.250 -0.309 0.113 0.439 24 E N -1.549 118.612 120.200 -0.064 0.000 2.153 24 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 24 E C 2.729 179.340 176.600 0.018 0.000 0.988 24 E CA 2.949 59.340 56.400 -0.015 0.000 0.811 24 E CB -0.494 29.185 29.700 -0.034 0.000 0.746 24 E HN -0.269 8.023 8.360 -0.114 0.000 0.466 25 S N -0.425 115.289 115.700 0.023 0.000 2.357 25 S HA -0.238 4.244 4.470 0.020 0.000 0.221 25 S C 2.078 176.717 174.600 0.064 0.000 1.031 25 S CA 3.157 61.377 58.200 0.034 0.000 0.982 25 S CB -0.310 62.905 63.200 0.025 0.000 0.853 25 S HN -0.512 7.687 8.310 0.006 0.115 0.458 26 I N 2.330 122.972 120.570 0.120 0.000 2.500 26 I HA -0.245 4.199 4.170 0.084 -0.223 0.252 26 I C 1.846 178.033 176.117 0.116 0.000 1.142 26 I CA 3.375 64.753 61.300 0.130 0.000 1.451 26 I CB 0.152 38.270 38.000 0.196 0.000 1.093 26 I HN -0.147 8.154 8.210 0.150 0.000 0.430 27 L N -1.195 120.116 121.223 0.147 0.000 2.046 27 L HA -0.343 4.067 4.340 0.117 0.000 0.208 27 L C 1.249 178.156 176.870 0.062 0.000 1.077 27 L CA 2.703 57.610 54.840 0.112 0.000 0.747 27 L CB -0.047 42.077 42.059 0.108 0.000 0.896 27 L HN 0.177 8.404 8.230 0.170 0.106 0.432 28 A N -3.688 119.162 122.820 0.049 0.000 1.970 28 A HA -0.058 4.279 4.320 0.027 0.000 0.216 28 A C -0.135 177.465 177.584 0.028 0.000 1.170 28 A CA 1.101 53.157 52.037 0.031 0.000 0.645 28 A CB 0.796 19.808 19.000 0.021 0.000 0.816 28 A HN -0.650 7.529 8.150 0.055 0.004 0.447 29 D N -2.742 117.678 120.400 0.034 0.000 2.620 29 D HA 0.206 4.858 4.640 0.021 0.000 0.252 29 D C -0.797 175.521 176.300 0.030 0.000 1.207 29 D CA -0.525 53.491 54.000 0.027 0.000 0.884 29 D CB 2.327 43.141 40.800 0.023 0.000 1.262 29 D HN -0.402 7.800 8.370 0.045 0.194 0.552 30 K N 5.786 126.198 120.400 0.021 0.000 2.031 30 K HA -0.250 4.077 4.320 0.013 0.000 0.205 30 K C 1.337 177.944 176.600 0.012 0.000 1.049 30 K CA 3.380 59.675 56.287 0.013 0.000 0.939 30 K CB 0.281 32.785 32.500 0.008 0.000 0.717 30 K HN 0.433 8.694 8.250 0.018 0.000 0.438 31 S N 0.424 116.131 115.700 0.013 0.000 2.399 31 S HA -0.295 4.182 4.470 0.011 0.000 0.231 31 S C 1.561 176.172 174.600 0.018 0.000 1.022 31 S CA 3.137 61.345 58.200 0.013 0.000 0.983 31 S CB -0.246 62.961 63.200 0.012 0.000 0.803 31 S HN -0.129 8.217 8.310 0.013 -0.028 0.480 32 L N -0.047 121.189 121.223 0.022 0.000 2.131 32 L HA -0.291 4.064 4.340 0.024 0.000 0.210 32 L C 0.103 176.995 176.870 0.037 0.000 1.092 32 L CA 2.566 57.423 54.840 0.028 0.000 0.759 32 L CB -0.388 41.690 42.059 0.031 0.000 0.903 32 L HN 0.111 8.587 8.230 0.022 -0.233 0.435 33 A N -5.333 117.506 122.820 0.032 0.000 2.076 33 A HA -0.225 4.122 4.320 0.045 0.000 0.220 33 A C 0.567 178.169 177.584 0.030 0.000 1.160 33 A CA 2.000 54.053 52.037 0.026 0.000 0.653 33 A CB 0.338 19.331 19.000 -0.011 0.000 0.801 33 A HN -0.467 7.683 8.150 0.027 0.016 0.455 34 T N -6.817 107.754 114.554 0.029 0.000 2.964 34 T HA 0.067 4.445 4.350 0.047 0.000 0.249 34 T C 0.755 175.481 174.700 0.044 0.000 1.000 34 T CA -0.285 61.837 62.100 0.037 0.000 0.992 34 T CB 1.649 70.531 68.868 0.024 0.000 1.087 34 T HN -0.627 7.475 8.240 0.024 0.153 0.489 35 R N 4.207 124.728 120.500 0.035 0.000 2.474 35 R HA -0.295 4.060 4.340 0.026 0.000 0.290 35 R C -0.239 176.086 176.300 0.043 0.000 0.918 35 R CA 1.452 57.571 56.100 0.032 0.000 1.130 35 R CB 0.383 30.697 30.300 0.024 0.000 0.881 35 R HN 0.282 8.457 8.270 0.030 0.113 0.416 36 T N 1.976 116.552 114.554 0.037 0.000 2.942 36 T HA 0.627 5.147 4.350 0.067 -0.130 0.289 36 T C -0.751 173.969 174.700 0.034 0.000 1.044 36 T CA -1.531 60.595 62.100 0.044 0.000 1.023 36 T CB 2.550 71.435 68.868 0.029 0.000 1.123 36 T HN -0.227 8.030 8.240 0.028 0.000 0.512 37 D N -0.274 120.152 120.400 0.044 0.000 2.738 37 D HA 0.043 4.695 4.640 0.021 0.000 0.308 37 D C -1.015 175.315 176.300 0.049 0.000 1.311 37 D CA 0.112 54.132 54.000 0.034 0.000 0.799 37 D CB 2.881 43.695 40.800 0.023 0.000 1.332 37 D HN -0.054 8.354 8.370 0.064 0.000 0.441 38 Q N -2.324 117.498 119.800 0.037 0.000 1.914 38 Q HA -0.330 4.030 4.340 0.033 0.000 0.217 38 Q C -1.406 174.608 176.000 0.023 0.000 2.819 38 Q CA 2.854 58.684 55.803 0.046 0.000 0.438 38 Q CB -0.732 28.068 28.738 0.103 0.000 0.787 38 Q HN 0.350 8.634 8.270 0.024 0.000 0.466 39 D N -2.325 118.083 120.400 0.013 0.000 2.720 39 D HA 0.228 4.850 4.640 -0.031 0.000 0.285 39 D C -0.889 175.367 176.300 -0.073 0.000 1.359 39 D CA -0.552 53.424 54.000 -0.040 0.000 0.818 39 D CB 0.621 41.373 40.800 -0.080 0.000 1.108 39 D HN -0.036 8.338 8.370 0.046 0.024 0.474 40 S N -2.374 113.303 115.700 -0.039 0.000 3.635 40 S HA -0.546 3.912 4.470 -0.019 0.000 0.328 40 S C -0.634 173.903 174.600 -0.106 0.000 1.135 40 S CA 0.769 58.939 58.200 -0.051 0.000 0.942 40 S CB -0.705 62.460 63.200 -0.058 0.000 0.930 40 S HN -0.464 7.675 8.310 -0.009 0.166 0.512 41 R N -1.758 118.689 120.500 -0.087 0.000 2.543 41 R HA 0.203 4.567 4.340 -0.440 -0.288 0.268 41 R C -1.124 175.220 176.300 0.073 0.000 1.067 41 R CA -0.127 55.874 56.100 -0.165 0.000 1.142 41 R CB 2.624 32.806 30.300 -0.198 0.000 1.110 41 R HN -1.048 7.191 8.270 -0.014 0.022 0.549 42 T N -3.332 111.351 114.554 0.214 0.000 2.924 42 T HA 0.406 4.891 4.350 0.224 0.000 0.291 42 T C 0.182 175.114 174.700 0.387 0.000 1.045 42 T CA -2.599 59.686 62.100 0.308 0.000 1.015 42 T CB 3.253 72.307 68.868 0.310 0.000 1.103 42 T HN -0.397 7.963 8.240 0.199 0.000 0.496 43 A N 3.345 126.341 122.820 0.293 0.000 2.024 43 A HA -0.239 4.332 4.320 0.419 0.000 0.220 43 A C 1.372 179.116 177.584 0.268 0.000 1.164 43 A CA 3.089 55.307 52.037 0.301 0.000 0.643 43 A CB -0.573 18.535 19.000 0.179 0.000 0.806 43 A HN 0.753 9.030 8.150 0.211 0.000 0.451 44 L N -2.277 119.042 121.223 0.160 0.000 2.017 44 L HA -0.514 3.873 4.340 0.078 0.000 0.208 44 L C 2.117 178.987 176.870 0.000 0.000 1.073 44 L CA 3.523 58.389 54.840 0.043 0.000 0.745 44 L CB -0.214 41.798 42.059 -0.078 0.000 0.894 44 L HN -0.366 7.927 8.230 0.154 0.030 0.432 45 H N -1.314 117.760 119.070 0.006 0.000 2.352 45 H HA -0.343 4.121 4.556 -0.155 0.000 0.299 45 H C 2.419 177.651 175.328 -0.160 0.000 1.097 45 H CA 4.891 60.848 56.048 -0.151 0.000 1.311 45 H CB -0.024 29.562 29.762 -0.294 0.000 1.377 45 H HN -0.640 7.628 8.280 0.117 0.082 0.504 46 W N -1.519 119.833 121.300 0.087 0.000 2.409 46 W HA -0.310 4.344 4.660 -0.010 0.000 0.299 46 W C 1.855 178.515 176.519 0.235 0.000 1.203 46 W CA 3.217 60.609 57.345 0.079 0.000 1.298 46 W CB -0.115 29.362 29.460 0.028 0.000 1.127 46 W HN -0.427 7.876 8.180 0.366 0.096 0.528 47 A N -0.200 122.866 122.820 0.410 0.000 1.898 47 A HA -0.200 4.389 4.320 0.447 0.000 0.216 47 A C 1.626 179.338 177.584 0.214 0.000 1.181 47 A CA 2.676 54.916 52.037 0.337 0.000 0.620 47 A CB -0.797 18.356 19.000 0.256 0.000 0.819 47 A HN 0.760 9.013 8.150 0.363 0.114 0.442 48 C N -2.584 116.790 119.300 0.124 0.000 2.429 48 C HA -0.432 4.062 4.460 0.057 0.000 0.277 48 C C 2.075 177.093 174.990 0.046 0.000 1.262 48 C CA 5.432 64.482 59.018 0.054 0.000 1.733 48 C CB -0.716 27.018 27.740 -0.009 0.000 2.010 48 C HN 0.366 8.555 8.230 0.111 0.107 0.483 49 S N -1.476 114.253 115.700 0.050 0.000 2.399 49 S HA -0.291 4.170 4.470 -0.014 0.000 0.231 49 S C 0.866 175.529 174.600 0.104 0.000 1.022 49 S CA 2.421 60.645 58.200 0.040 0.000 0.983 49 S CB -0.125 63.071 63.200 -0.007 0.000 0.803 49 S HN -0.625 7.716 8.310 0.053 0.000 0.480 50 A N -2.157 120.755 122.820 0.153 0.000 1.862 50 A HA -0.048 4.271 4.320 -0.002 0.000 0.211 50 A C 0.155 177.668 177.584 -0.120 0.000 1.220 50 A CA 1.413 53.458 52.037 0.013 0.000 0.616 50 A CB 1.221 20.227 19.000 0.011 0.000 0.878 50 A HN -0.678 7.478 8.150 0.224 0.128 0.453 51 G N -4.283 104.456 108.800 -0.102 0.000 3.345 51 G HA2 -0.152 3.783 3.960 -0.042 0.000 0.199 51 G HA3 -0.152 3.703 3.960 -0.176 0.000 0.199 51 G C -0.898 173.957 174.900 -0.076 0.000 1.057 51 G CA -0.334 44.697 45.100 -0.115 0.000 0.865 51 G HN 0.015 8.197 8.290 0.001 0.108 0.449 52 H N 1.988 121.083 119.070 0.041 0.000 3.343 52 H HA -0.129 4.444 4.556 0.028 0.000 0.207 52 H C 0.520 175.881 175.328 0.054 0.000 0.784 52 H CA -0.028 56.045 56.048 0.043 0.000 1.351 52 H CB -1.178 28.615 29.762 0.051 0.000 1.527 52 H HN 0.011 7.951 8.280 -0.566 0.000 0.512 53 T N 4.824 119.456 114.554 0.130 0.000 2.857 53 T HA -0.255 4.151 4.350 0.093 0.000 0.266 53 T C 1.557 176.325 174.700 0.114 0.000 1.048 53 T CA 4.283 66.443 62.100 0.100 0.000 1.139 53 T CB 0.084 68.992 68.868 0.066 0.000 0.874 53 T HN -0.019 8.282 8.240 0.103 0.000 0.455 54 E N 1.068 121.338 120.200 0.117 0.000 2.118 54 E HA -0.332 4.078 4.350 0.101 0.000 0.195 54 E C 2.148 178.833 176.600 0.142 0.000 0.992 54 E CA 3.542 60.006 56.400 0.106 0.000 0.804 54 E CB -0.726 29.015 29.700 0.069 0.000 0.741 54 E HN 0.273 8.706 8.360 0.120 0.000 0.458 55 I N -2.468 118.191 120.570 0.147 0.000 2.233 55 I HA -0.285 4.005 4.170 0.201 0.000 0.243 55 I C 1.735 177.978 176.117 0.210 0.000 1.093 55 I CA 3.882 65.290 61.300 0.181 0.000 1.380 55 I CB -0.304 37.777 38.000 0.135 0.000 1.067 55 I HN -0.395 7.893 8.210 0.156 0.016 0.413 56 V N -2.226 117.783 119.914 0.158 0.000 2.515 56 V HA -0.410 3.770 4.120 0.101 0.000 0.250 56 V C 2.030 178.176 176.094 0.087 0.000 1.058 56 V CA 3.573 65.938 62.300 0.109 0.000 1.064 56 V CB -1.413 30.460 31.823 0.083 0.000 0.675 56 V HN -0.774 7.512 8.190 0.160 0.000 0.461 57 E N 0.788 121.053 120.200 0.109 0.000 2.047 57 E HA -0.320 4.063 4.350 0.055 0.000 0.191 57 E C 2.153 178.815 176.600 0.103 0.000 0.987 57 E CA 3.229 59.684 56.400 0.090 0.000 0.799 57 E CB -0.281 29.477 29.700 0.096 0.000 0.752 57 E HN 0.232 8.551 8.360 0.126 0.116 0.449 58 F N 1.914 121.878 119.950 0.023 0.000 2.126 58 F HA -0.321 4.216 4.527 0.016 0.000 0.299 58 F C 1.794 177.604 175.800 0.018 0.000 1.096 58 F CA 3.212 61.223 58.000 0.018 0.000 1.255 58 F CB 0.164 39.173 39.000 0.015 0.000 0.997 58 F HN -0.319 8.158 8.300 0.295 0.000 0.479 59 L N -1.790 119.316 121.223 -0.194 0.000 2.056 59 L HA -0.322 3.688 4.340 -0.550 0.000 0.207 59 L C 2.234 178.983 176.870 -0.201 0.000 1.078 59 L CA 3.084 57.757 54.840 -0.279 0.000 0.749 59 L CB -0.938 41.096 42.059 -0.043 0.000 0.901 59 L HN -0.089 8.201 8.230 0.101 0.000 0.433 60 L N -1.802 119.363 121.223 -0.097 0.000 2.046 60 L HA -0.462 3.842 4.340 -0.060 0.000 0.208 60 L C 2.147 178.968 176.870 -0.081 0.000 1.077 60 L CA 2.994 57.795 54.840 -0.064 0.000 0.747 60 L CB -0.266 41.780 42.059 -0.021 0.000 0.896 60 L HN 0.086 8.111 8.230 -0.047 0.177 0.432 61 Q N -1.356 118.388 119.800 -0.094 0.000 2.124 61 Q HA -0.311 4.003 4.340 -0.043 0.000 0.202 61 Q C 1.900 177.831 176.000 -0.115 0.000 0.977 61 Q CA 2.655 58.411 55.803 -0.079 0.000 0.850 61 Q CB -0.330 28.379 28.738 -0.048 0.000 0.901 61 Q HN 0.034 8.144 8.270 -0.091 0.104 0.429 62 L N -3.940 117.156 121.223 -0.211 0.000 2.275 62 L HA -0.203 4.042 4.340 -0.158 0.000 0.215 62 L C 0.380 177.179 176.870 -0.118 0.000 1.119 62 L CA 0.598 55.318 54.840 -0.200 0.000 0.790 62 L CB 0.281 42.144 42.059 -0.325 0.000 0.919 62 L HN -0.754 7.280 8.230 -0.296 0.018 0.443 63 G N -3.418 105.322 108.800 -0.100 0.000 2.151 63 G HA2 -0.192 3.740 3.960 -0.048 0.000 0.156 63 G HA3 -0.192 3.738 3.960 -0.050 0.000 0.156 63 G C -0.256 174.612 174.900 -0.053 0.000 1.017 63 G CA -0.613 44.451 45.100 -0.060 0.000 0.686 63 G HN -0.540 7.519 8.290 -0.116 0.162 0.503 64 V N -1.099 118.774 119.914 -0.068 0.000 3.096 64 V HA 0.285 4.382 4.120 -0.038 0.000 0.306 64 V C -1.176 174.904 176.094 -0.024 0.000 1.088 64 V CA -2.839 59.433 62.300 -0.046 0.000 1.129 64 V CB -0.949 30.842 31.823 -0.054 0.000 1.014 64 V HN -0.703 7.430 8.190 -0.094 0.000 0.486 65 P HA 0.168 4.591 4.420 0.003 0.000 0.271 65 P C -0.753 176.546 177.300 -0.001 0.000 1.216 65 P CA 0.231 63.334 63.100 0.005 0.000 0.776 65 P CB 0.672 32.386 31.700 0.023 0.000 0.881 66 V N -4.103 115.811 119.914 0.000 0.000 3.368 66 V HA 0.134 4.225 4.120 -0.049 0.000 0.255 66 V C 0.407 176.510 176.094 0.014 0.000 1.466 66 V CA 0.658 62.950 62.300 -0.014 0.000 1.095 66 V CB 0.870 32.685 31.823 -0.014 0.000 0.899 66 V HN 0.019 8.214 8.190 0.008 0.000 0.440 67 N N -1.307 117.412 118.700 0.031 0.000 2.515 67 N HA -0.142 4.634 4.740 0.060 0.000 0.185 67 N C -0.858 174.691 175.510 0.064 0.000 1.109 67 N CA 1.052 54.132 53.050 0.049 0.000 0.903 67 N CB -0.087 38.423 38.487 0.040 0.000 0.969 67 N HN -0.095 8.299 8.380 0.024 0.000 0.450 68 D N -0.333 120.109 120.400 0.070 0.000 2.425 68 D HA -0.071 4.609 4.640 0.066 0.000 0.247 68 D C -0.714 175.663 176.300 0.127 0.000 1.147 68 D CA 0.821 54.874 54.000 0.089 0.000 0.879 68 D CB 0.795 41.654 40.800 0.099 0.000 1.179 68 D HN -0.305 8.030 8.370 0.058 0.070 0.456 69 K N 4.139 124.591 120.400 0.086 0.000 2.183 69 K HA 0.053 4.442 4.320 0.115 0.000 0.274 69 K C -0.606 176.003 176.600 0.015 0.000 1.009 69 K CA -0.591 55.741 56.287 0.074 0.000 0.888 69 K CB 1.161 33.690 32.500 0.047 0.000 1.078 69 K HN 0.054 8.342 8.250 0.062 0.000 0.459 70 D N 3.051 123.418 120.400 -0.054 0.000 2.414 70 D HA -0.019 4.498 4.640 -0.204 0.000 0.259 70 D C 0.121 176.359 176.300 -0.104 0.000 1.269 70 D CA 0.125 54.004 54.000 -0.202 0.000 1.028 70 D CB 1.791 42.305 40.800 -0.476 0.000 1.093 70 D HN -0.371 7.996 8.370 -0.004 0.000 0.545 71 D N -1.388 118.940 120.400 -0.120 0.000 2.384 71 D HA -0.283 4.333 4.640 -0.040 0.000 0.222 71 D C -0.478 175.805 176.300 -0.029 0.000 0.976 71 D CA 2.393 56.356 54.000 -0.062 0.000 0.915 71 D CB 0.240 41.001 40.800 -0.065 0.000 0.896 71 D HN 0.101 8.366 8.370 -0.175 0.000 0.523 72 A N -5.274 117.532 122.820 -0.023 0.000 2.076 72 A HA 0.033 4.592 4.320 0.091 -0.183 0.163 72 A C 0.823 178.533 177.584 0.211 0.000 2.134 72 A CA 0.780 52.864 52.037 0.078 0.000 1.550 72 A CB -0.108 18.934 19.000 0.070 0.000 1.518 72 A HN -0.223 7.780 8.150 -0.079 0.100 0.301 73 G N -0.346 108.409 108.800 -0.075 0.000 3.194 73 G HA2 -0.259 3.207 3.960 -0.824 0.000 0.208 73 G HA3 -0.259 3.328 3.960 -0.621 0.000 0.208 73 G C -0.247 174.367 174.900 -0.477 0.000 1.240 73 G CA -0.114 44.680 45.100 -0.510 0.000 1.044 73 G HN 0.232 8.412 8.290 -0.184 0.000 0.495 74 W N -4.149 117.094 121.300 -0.096 0.000 2.630 74 W HA -0.427 4.024 4.660 -0.347 0.000 0.194 74 W C -0.801 175.695 176.519 -0.037 0.000 0.646 74 W CA -1.104 56.099 57.345 -0.236 0.000 0.651 74 W CB -1.913 27.349 29.460 -0.329 0.000 1.264 74 W HN -0.333 8.050 8.180 0.527 0.113 0.367 75 S N 0.027 115.847 115.700 0.200 0.000 2.730 75 S HA 0.525 5.123 4.470 0.213 0.000 0.284 75 S C 0.052 174.758 174.600 0.176 0.000 1.153 75 S CA -2.200 56.145 58.200 0.241 0.000 0.995 75 S CB 1.359 64.739 63.200 0.300 0.000 1.058 75 S HN -0.408 7.895 8.310 -0.011 0.000 0.552 76 P HA -0.026 4.251 4.420 -0.238 0.000 0.214 76 P C 1.475 178.805 177.300 0.049 0.000 1.162 76 P CA 2.626 65.658 63.100 -0.112 0.000 0.879 76 P CB 0.147 31.750 31.700 -0.160 0.000 0.786 77 L N -5.241 116.041 121.223 0.099 0.000 2.127 77 L HA -0.321 4.062 4.340 0.072 0.000 0.211 77 L C 1.837 178.816 176.870 0.182 0.000 1.089 77 L CA 3.539 58.443 54.840 0.106 0.000 0.757 77 L CB -1.624 40.480 42.059 0.076 0.000 0.899 77 L HN -0.555 7.729 8.230 0.090 0.000 0.434 78 H N -0.373 118.837 119.070 0.234 0.000 2.290 78 H HA -0.359 4.439 4.556 0.403 0.000 0.298 78 H C 2.299 177.964 175.328 0.562 0.000 1.087 78 H CA 5.271 61.601 56.048 0.469 0.000 1.291 78 H CB 0.307 30.488 29.762 0.698 0.000 1.369 78 H HN -0.767 7.642 8.280 0.426 0.127 0.492 79 I N -1.351 119.484 120.570 0.442 0.000 2.315 79 I HA -0.354 3.971 4.170 0.258 0.000 0.248 79 I C 2.290 178.488 176.117 0.135 0.000 1.117 79 I CA 3.517 64.896 61.300 0.132 0.000 1.404 79 I CB -0.140 37.723 38.000 -0.228 0.000 1.071 79 I HN -0.522 7.886 8.210 0.331 0.000 0.419 80 A N 0.823 123.711 122.820 0.113 0.000 1.877 80 A HA -0.265 4.088 4.320 0.055 0.000 0.216 80 A C 1.332 178.972 177.584 0.092 0.000 1.186 80 A CA 2.967 55.051 52.037 0.078 0.000 0.620 80 A CB -0.741 18.294 19.000 0.057 0.000 0.822 80 A HN 0.210 8.433 8.150 0.121 0.000 0.443 81 A N -1.893 120.995 122.820 0.113 0.000 1.930 81 A HA -0.372 3.987 4.320 0.065 0.000 0.217 81 A C 2.293 179.946 177.584 0.115 0.000 1.175 81 A CA 2.871 54.963 52.037 0.092 0.000 0.627 81 A CB -0.468 18.570 19.000 0.064 0.000 0.815 81 A HN 0.217 8.446 8.150 0.131 0.000 0.443 82 S N 0.321 116.135 115.700 0.190 0.000 2.374 82 S HA -0.366 4.198 4.470 0.158 0.000 0.227 82 S C 0.991 175.656 174.600 0.108 0.000 1.037 82 S CA 3.346 61.655 58.200 0.181 0.000 1.024 82 S CB -0.469 62.915 63.200 0.306 0.000 0.861 82 S HN -0.263 8.202 8.310 0.258 0.000 0.456 83 A N -1.903 120.974 122.820 0.096 0.000 2.415 83 A HA 0.204 4.557 4.320 0.054 0.000 0.248 83 A C -0.187 177.425 177.584 0.046 0.000 1.299 83 A CA -0.767 51.306 52.037 0.060 0.000 0.899 83 A CB -0.150 18.879 19.000 0.048 0.000 0.997 83 A HN -0.860 7.355 8.150 0.109 0.000 0.506 84 G N -0.307 108.524 108.800 0.052 0.000 2.272 84 G HA2 -0.375 3.611 3.960 0.044 0.000 0.280 84 G HA3 -0.375 3.608 3.960 0.038 0.000 0.280 84 G C -0.088 174.833 174.900 0.035 0.000 1.067 84 G CA 0.431 45.556 45.100 0.042 0.000 0.902 84 G HN -0.403 7.713 8.290 0.065 0.213 0.500 85 R N -0.704 119.819 120.500 0.038 0.000 2.391 85 R HA 0.138 4.491 4.340 0.022 0.000 0.310 85 R C -0.732 175.586 176.300 0.031 0.000 1.174 85 R CA -1.958 54.160 56.100 0.029 0.000 1.118 85 R CB -1.338 28.979 30.300 0.028 0.000 1.134 85 R HN -0.029 8.269 8.270 0.048 0.000 0.524 86 D N 3.104 123.520 120.400 0.028 0.000 2.123 86 D HA -0.382 4.277 4.640 0.030 0.000 0.196 86 D C 1.534 177.851 176.300 0.027 0.000 0.992 86 D CA 4.961 58.978 54.000 0.028 0.000 0.833 86 D CB 0.129 40.945 40.800 0.026 0.000 0.954 86 D HN -0.117 8.268 8.370 0.025 0.000 0.455 87 E N -1.162 119.053 120.200 0.025 0.000 2.047 87 E HA -0.276 4.090 4.350 0.027 0.000 0.191 87 E C 2.176 178.794 176.600 0.031 0.000 0.987 87 E CA 3.394 59.810 56.400 0.027 0.000 0.799 87 E CB -0.439 29.276 29.700 0.026 0.000 0.752 87 E HN 0.478 8.852 8.360 0.022 0.000 0.449 88 I N -1.861 118.728 120.570 0.031 0.000 2.252 88 I HA -0.382 3.810 4.170 0.037 0.000 0.245 88 I C 1.889 178.025 176.117 0.032 0.000 1.102 88 I CA 2.911 64.231 61.300 0.034 0.000 1.385 88 I CB -0.205 37.815 38.000 0.034 0.000 1.064 88 I HN -0.375 7.852 8.210 0.028 0.000 0.414 89 V N -2.217 117.717 119.914 0.033 0.000 2.343 89 V HA -0.530 3.612 4.120 0.036 0.000 0.247 89 V C 1.579 177.689 176.094 0.027 0.000 1.051 89 V CA 4.636 66.956 62.300 0.033 0.000 1.036 89 V CB -0.362 31.481 31.823 0.034 0.000 0.654 89 V HN 0.286 8.496 8.190 0.034 0.000 0.451 90 K N -0.022 120.394 120.400 0.027 0.000 2.025 90 K HA -0.295 4.039 4.320 0.023 0.000 0.207 90 K C 1.737 178.352 176.600 0.024 0.000 1.049 90 K CA 2.748 59.050 56.287 0.025 0.000 0.933 90 K CB -0.215 32.300 32.500 0.026 0.000 0.714 90 K HN -0.338 7.929 8.250 0.028 0.000 0.438 91 A N -1.763 121.073 122.820 0.026 0.000 1.972 91 A HA -0.191 4.145 4.320 0.026 0.000 0.219 91 A C 1.946 179.542 177.584 0.021 0.000 1.169 91 A CA 2.676 54.729 52.037 0.026 0.000 0.635 91 A CB -0.574 18.445 19.000 0.033 0.000 0.810 91 A HN -0.400 7.767 8.150 0.028 0.000 0.446 92 L N -3.461 117.774 121.223 0.019 0.000 2.095 92 L HA -0.274 4.070 4.340 0.007 0.000 0.204 92 L C 1.903 178.781 176.870 0.014 0.000 1.080 92 L CA 2.169 57.017 54.840 0.013 0.000 0.759 92 L CB 0.067 42.133 42.059 0.012 0.000 0.914 92 L HN -0.414 7.803 8.230 0.022 0.026 0.439 93 L N -0.699 120.535 121.223 0.018 0.000 2.046 93 L HA -0.329 4.021 4.340 0.017 0.000 0.208 93 L C 2.765 179.644 176.870 0.015 0.000 1.077 93 L CA 3.988 58.838 54.840 0.017 0.000 0.747 93 L CB -0.437 41.632 42.059 0.016 0.000 0.896 93 L HN -0.543 7.698 8.230 0.020 0.000 0.432 94 G N -1.927 106.883 108.800 0.016 0.000 2.485 94 G HA2 -0.318 3.652 3.960 0.016 0.000 0.221 94 G HA3 -0.318 3.652 3.960 0.016 0.000 0.221 94 G C 0.522 175.429 174.900 0.011 0.000 1.115 94 G CA 1.873 46.981 45.100 0.015 0.000 0.751 94 G HN 0.013 8.314 8.290 0.017 0.000 0.567 95 K N 0.107 120.512 120.400 0.009 0.000 2.469 95 K HA 0.076 4.398 4.320 0.004 0.000 0.201 95 K C 0.109 176.713 176.600 0.007 0.000 1.028 95 K CA -1.521 54.768 56.287 0.005 0.000 1.170 95 K CB -0.210 32.289 32.500 -0.001 0.000 0.874 95 K HN -0.688 7.407 8.250 0.010 0.162 0.507 96 G N -0.956 107.850 108.800 0.010 0.000 2.179 96 G HA2 -0.428 3.539 3.960 0.013 0.000 0.257 96 G HA3 -0.428 3.538 3.960 0.011 0.000 0.257 96 G C -0.317 174.592 174.900 0.016 0.000 1.010 96 G CA 0.591 45.699 45.100 0.012 0.000 0.736 96 G HN 0.122 8.221 8.290 0.011 0.197 0.513 97 A N -2.880 119.950 122.820 0.017 0.000 2.532 97 A HA -0.224 4.109 4.320 0.022 0.000 0.248 97 A C 0.056 177.662 177.584 0.036 0.000 1.118 97 A CA 0.958 53.010 52.037 0.025 0.000 0.805 97 A CB 0.539 19.554 19.000 0.026 0.000 1.068 97 A HN -0.764 7.353 8.150 0.015 0.042 0.518 98 Q N -2.499 117.334 119.800 0.055 0.000 2.370 98 Q HA -0.157 4.215 4.340 0.053 0.000 0.186 98 Q C -0.461 175.581 176.000 0.070 0.000 1.093 98 Q CA 1.105 56.950 55.803 0.070 0.000 1.142 98 Q CB 1.268 30.066 28.738 0.100 0.000 1.175 98 Q HN 0.309 8.616 8.270 0.061 0.000 0.625 99 V N -5.028 114.931 119.914 0.076 0.000 3.079 99 V HA 0.122 4.257 4.120 0.026 0.000 0.232 99 V C -0.025 176.105 176.094 0.060 0.000 1.594 99 V CA 0.724 63.050 62.300 0.042 0.000 1.153 99 V CB 1.604 33.431 31.823 0.006 0.000 1.049 99 V HN 0.211 8.453 8.190 0.086 0.000 0.448 100 N N -1.506 117.248 118.700 0.089 0.000 2.203 100 N HA 0.097 4.896 4.740 0.098 0.000 0.207 100 N C -0.088 175.515 175.510 0.156 0.000 1.130 100 N CA -0.722 52.390 53.050 0.103 0.000 0.861 100 N CB 0.028 38.549 38.487 0.057 0.000 1.005 100 N HN -0.643 7.925 8.380 0.078 -0.142 0.507 101 A N 1.363 124.299 122.820 0.193 0.000 2.565 101 A HA -0.113 4.262 4.320 0.092 0.000 0.237 101 A C -0.739 176.904 177.584 0.098 0.000 1.053 101 A CA 0.475 52.596 52.037 0.140 0.000 0.755 101 A CB 0.554 19.636 19.000 0.137 0.000 0.980 101 A HN -0.491 7.798 8.150 0.199 -0.020 0.506 102 V N -1.931 117.998 119.914 0.024 0.000 2.427 102 V HA 0.165 4.248 4.120 -0.063 0.000 0.286 102 V C -0.714 175.347 176.094 -0.055 0.000 1.034 102 V CA -2.005 60.274 62.300 -0.034 0.000 0.893 102 V CB 1.476 33.300 31.823 0.002 0.000 0.982 102 V HN -0.112 8.100 8.190 0.036 0.000 0.452 103 N N 4.879 123.514 118.700 -0.109 0.000 2.025 103 N HA -0.276 4.698 4.740 0.208 -0.110 0.194 103 N C 0.581 176.133 175.510 0.069 0.000 1.069 103 N CA 2.660 55.757 53.050 0.079 0.000 0.855 103 N CB 0.144 38.639 38.487 0.012 0.000 1.054 103 N HN 0.608 8.859 8.380 -0.216 0.000 0.427 104 Q N -5.529 114.271 119.800 0.001 0.000 2.399 104 Q HA 0.027 4.382 4.340 0.024 0.000 0.205 104 Q C -0.087 175.832 176.000 -0.135 0.000 0.733 104 Q CA 1.083 56.879 55.803 -0.011 0.000 0.916 104 Q CB 0.325 29.073 28.738 0.017 0.000 1.299 104 Q HN -0.116 8.114 8.270 -0.065 0.000 0.455 105 N N 0.088 118.642 118.700 -0.244 0.000 2.279 105 N HA 0.060 4.183 4.740 -1.028 0.000 0.226 105 N C 0.439 175.701 175.510 -0.414 0.000 1.126 105 N CA -0.010 52.730 53.050 -0.517 0.000 0.846 105 N CB 0.944 39.241 38.487 -0.317 0.000 1.050 105 N HN -0.121 8.409 8.380 -0.165 -0.249 0.502 106 G N -1.387 107.276 108.800 -0.228 0.000 2.244 106 G HA2 -0.396 3.502 3.960 -0.104 0.000 0.274 106 G HA3 -0.396 3.516 3.960 -0.080 0.000 0.274 106 G C -0.258 174.416 174.900 -0.377 0.000 1.002 106 G CA 1.049 46.044 45.100 -0.175 0.000 0.740 106 G HN -0.033 8.146 8.290 -0.156 0.017 0.516 107 C N 0.682 119.662 119.300 -0.534 0.000 3.155 107 C HA -0.188 3.624 4.460 -1.080 0.000 0.476 107 C C 0.656 175.175 174.990 -0.785 0.000 1.027 107 C CA 0.654 59.160 59.018 -0.853 0.000 1.093 107 C CB -1.863 25.324 27.740 -0.922 0.000 1.497 107 C HN -0.417 7.720 8.230 -0.438 -0.170 0.586 108 T N 1.139 115.618 114.554 -0.125 0.000 2.558 108 T HA -0.095 4.516 4.350 0.435 0.000 0.363 108 T C -0.526 174.018 174.700 -0.261 0.000 1.069 108 T CA -0.348 61.823 62.100 0.118 0.000 1.057 108 T CB 0.056 69.031 68.868 0.177 0.000 0.997 108 T HN 0.197 8.322 8.240 -0.114 0.047 0.548 109 P HA -0.142 4.025 4.420 -0.421 0.000 0.218 109 P C 0.985 178.162 177.300 -0.204 0.000 1.149 109 P CA 2.708 65.541 63.100 -0.445 0.000 0.817 109 P CB -0.122 31.336 31.700 -0.403 0.000 0.785 110 L N -3.035 118.063 121.223 -0.209 0.000 2.017 110 L HA -0.386 3.853 4.340 -0.169 0.000 0.208 110 L C 2.228 178.961 176.870 -0.230 0.000 1.073 110 L CA 3.763 58.469 54.840 -0.224 0.000 0.745 110 L CB -0.683 41.200 42.059 -0.293 0.000 0.894 110 L HN -0.612 7.474 8.230 -0.205 0.021 0.432 111 H N -0.893 118.060 119.070 -0.196 0.000 2.321 111 H HA -0.337 4.155 4.556 -0.107 0.000 0.300 111 H C 2.782 178.049 175.328 -0.101 0.000 1.087 111 H CA 4.539 60.472 56.048 -0.192 0.000 1.319 111 H CB -0.103 29.462 29.762 -0.329 0.000 1.379 111 H HN -0.744 7.314 8.280 -0.245 0.076 0.501 112 Y N -1.632 118.660 120.300 -0.014 0.000 2.184 112 Y HA -0.324 4.176 4.550 -0.084 0.000 0.290 112 Y C 2.033 177.901 175.900 -0.052 0.000 1.129 112 Y CA 1.056 59.111 58.100 -0.075 0.000 1.144 112 Y CB -0.956 37.425 38.460 -0.131 0.000 0.995 112 Y HN -0.287 7.864 8.280 -0.216 0.000 0.513 113 A N -1.495 121.381 122.820 0.092 0.000 1.908 113 A HA -0.343 4.001 4.320 0.040 0.000 0.218 113 A C 2.254 179.823 177.584 -0.026 0.000 1.181 113 A CA 2.508 54.556 52.037 0.018 0.000 0.627 113 A CB -0.775 18.207 19.000 -0.029 0.000 0.818 113 A HN 0.651 8.712 8.150 0.056 0.124 0.445 114 A N -2.203 120.593 122.820 -0.040 0.000 1.972 114 A HA -0.283 3.975 4.320 -0.104 0.000 0.219 114 A C 1.478 179.046 177.584 -0.026 0.000 1.169 114 A CA 2.658 54.660 52.037 -0.060 0.000 0.635 114 A CB -0.694 18.271 19.000 -0.059 0.000 0.810 114 A HN 0.261 8.277 8.150 -0.042 0.109 0.446 115 S N -4.895 110.818 115.700 0.022 0.000 2.440 115 S HA -0.216 4.271 4.470 0.029 0.000 0.238 115 S C 0.269 174.878 174.600 0.015 0.000 1.010 115 S CA 1.874 60.094 58.200 0.034 0.000 0.972 115 S CB 0.015 63.257 63.200 0.071 0.000 0.774 115 S HN -0.338 7.881 8.310 0.048 0.119 0.501 116 K N -1.086 119.314 120.400 -0.000 0.000 2.400 116 K HA 0.184 4.509 4.320 0.008 0.000 0.249 116 K C -0.900 175.672 176.600 -0.048 0.000 1.069 116 K CA -1.480 54.803 56.287 -0.005 0.000 0.965 116 K CB 1.113 33.620 32.500 0.012 0.000 1.365 116 K HN -0.559 7.505 8.250 -0.004 0.183 0.539 117 N N -1.762 116.927 118.700 -0.018 0.000 2.203 117 N HA 0.012 4.668 4.740 -0.140 0.000 0.207 117 N C -0.426 175.103 175.510 0.032 0.000 1.130 117 N CA -0.387 52.657 53.050 -0.010 0.000 0.861 117 N CB 0.606 39.162 38.487 0.115 0.000 1.005 117 N HN 0.182 8.570 8.380 0.013 0.000 0.507 118 R N 1.343 121.841 120.500 -0.003 0.000 3.572 118 R HA -0.082 4.318 4.340 0.100 0.000 0.186 118 R C 0.680 176.993 176.300 0.022 0.000 1.727 118 R CA -0.410 55.715 56.100 0.043 0.000 1.267 118 R CB -1.932 28.386 30.300 0.031 0.000 1.318 118 R HN -0.031 8.167 8.270 -0.019 0.061 0.718 119 H N 1.430 120.517 119.070 0.030 0.000 2.353 119 H HA -0.290 4.290 4.556 0.040 0.000 0.298 119 H C 2.094 177.448 175.328 0.043 0.000 1.103 119 H CA 4.087 60.158 56.048 0.038 0.000 1.293 119 H CB -0.063 29.721 29.762 0.037 0.000 1.372 119 H HN 0.398 8.853 8.280 0.374 0.049 0.501 120 E N -1.979 118.320 120.200 0.164 0.000 2.072 120 E HA -0.308 4.113 4.350 0.119 0.000 0.191 120 E C 1.936 178.578 176.600 0.070 0.000 0.985 120 E CA 3.262 59.725 56.400 0.106 0.000 0.801 120 E CB -0.820 28.928 29.700 0.080 0.000 0.750 120 E HN 0.385 8.844 8.360 0.179 0.007 0.452 121 I N -0.542 120.059 120.570 0.052 0.000 2.286 121 I HA -0.295 3.892 4.170 0.028 0.000 0.248 121 I C 1.414 177.532 176.117 0.001 0.000 1.115 121 I CA 3.023 64.339 61.300 0.027 0.000 1.392 121 I CB -0.077 37.939 38.000 0.028 0.000 1.065 121 I HN -0.226 8.021 8.210 0.062 0.000 0.418 122 A N -0.657 122.159 122.820 -0.007 0.000 1.930 122 A HA -0.285 3.998 4.320 -0.063 0.000 0.217 122 A C 1.859 179.400 177.584 -0.072 0.000 1.175 122 A CA 3.140 55.149 52.037 -0.046 0.000 0.627 122 A CB -0.717 18.249 19.000 -0.055 0.000 0.815 122 A HN -0.373 7.767 8.150 0.009 0.015 0.443 123 V N -0.785 119.121 119.914 -0.014 0.000 2.427 123 V HA -0.467 3.534 4.120 -0.198 0.000 0.248 123 V C 1.892 177.925 176.094 -0.102 0.000 1.051 123 V CA 4.445 66.722 62.300 -0.038 0.000 1.048 123 V CB -0.423 31.523 31.823 0.206 0.000 0.666 123 V HN -0.630 7.584 8.190 0.041 0.000 0.456 124 M N -1.184 118.403 119.600 -0.023 0.000 2.108 124 M HA -0.436 4.051 4.480 0.012 0.000 0.261 124 M C 2.646 178.910 176.300 -0.061 0.000 1.066 124 M CA 4.314 59.604 55.300 -0.016 0.000 1.107 124 M CB -0.108 32.498 32.600 0.010 0.000 1.356 124 M HN -0.608 7.686 8.290 0.006 0.000 0.406 125 L N -2.743 118.431 121.223 -0.082 0.000 2.156 125 L HA -0.347 3.955 4.340 -0.063 0.000 0.208 125 L C 2.225 179.009 176.870 -0.143 0.000 1.095 125 L CA 2.428 57.213 54.840 -0.092 0.000 0.770 125 L CB -0.719 41.285 42.059 -0.093 0.000 0.914 125 L HN -0.734 7.452 8.230 -0.072 0.000 0.439 126 L N -0.606 120.474 121.223 -0.238 0.000 2.012 126 L HA -0.363 3.830 4.340 -0.244 0.000 0.210 126 L C 2.677 179.368 176.870 -0.297 0.000 1.073 126 L CA 3.211 57.846 54.840 -0.342 0.000 0.748 126 L CB -0.318 41.349 42.059 -0.653 0.000 0.891 126 L HN -0.499 7.501 8.230 -0.244 0.085 0.431 127 E N -1.310 118.721 120.200 -0.281 0.000 2.347 127 E HA -0.209 4.101 4.350 -0.067 0.000 0.196 127 E C 1.591 178.166 176.600 -0.042 0.000 1.008 127 E CA 2.087 58.429 56.400 -0.097 0.000 0.852 127 E CB -0.332 29.379 29.700 0.018 0.000 0.783 127 E HN -0.479 7.688 8.360 -0.322 0.000 0.505 128 G N -3.287 105.479 108.800 -0.057 0.000 2.623 128 G HA2 0.047 4.001 3.960 -0.009 0.000 0.214 128 G HA3 0.047 3.992 3.960 -0.025 0.000 0.214 128 G C -0.349 174.537 174.900 -0.023 0.000 1.138 128 G CA -0.350 44.734 45.100 -0.027 0.000 0.794 128 G HN -0.674 7.386 8.290 -0.089 0.176 0.535 129 G N -0.801 107.974 108.800 -0.042 0.000 2.441 129 G HA2 -0.195 3.748 3.960 -0.028 0.000 0.139 129 G HA3 -0.195 3.757 3.960 -0.013 0.000 0.139 129 G C -1.812 173.066 174.900 -0.037 0.000 1.067 129 G CA -0.463 44.620 45.100 -0.029 0.000 0.766 129 G HN -0.712 7.379 8.290 -0.070 0.157 0.484 130 A N 0.553 123.331 122.820 -0.071 0.000 2.256 130 A HA 0.224 4.513 4.320 -0.051 0.000 0.317 130 A C -0.730 176.809 177.584 -0.076 0.000 1.318 130 A CA -1.505 50.485 52.037 -0.078 0.000 0.894 130 A CB 1.092 20.020 19.000 -0.119 0.000 1.165 130 A HN -0.668 7.324 8.150 -0.095 0.101 0.525 131 N N 6.905 125.579 118.700 -0.044 0.000 2.355 131 N HA -0.147 4.577 4.740 -0.027 0.000 0.282 131 N C -0.753 174.720 175.510 -0.061 0.000 1.374 131 N CA -0.815 52.215 53.050 -0.033 0.000 0.929 131 N CB -0.741 37.745 38.487 -0.002 0.000 1.278 131 N HN 0.385 8.750 8.380 -0.025 0.000 0.491 132 P HA -0.134 4.231 4.420 -0.091 0.000 0.218 132 P C -0.525 176.745 177.300 -0.049 0.000 1.149 132 P CA 2.022 65.085 63.100 -0.061 0.000 0.817 132 P CB 0.376 32.060 31.700 -0.027 0.000 0.785 133 D N -4.742 115.644 120.400 -0.023 0.000 2.501 133 D HA 0.053 4.692 4.640 -0.001 0.000 0.224 133 D C -1.306 175.005 176.300 0.018 0.000 1.202 133 D CA -1.590 52.410 54.000 -0.000 0.000 0.829 133 D CB 0.202 41.009 40.800 0.012 0.000 1.023 133 D HN -0.014 8.321 8.370 -0.018 0.024 0.499 134 A N 0.102 122.928 122.820 0.011 0.000 2.445 134 A HA -0.103 4.247 4.320 0.050 0.000 0.242 134 A C -1.410 176.250 177.584 0.128 0.000 1.075 134 A CA 0.655 52.729 52.037 0.061 0.000 0.777 134 A CB 0.831 19.877 19.000 0.077 0.000 1.013 134 A HN -0.729 7.240 8.150 -0.021 0.169 0.493 135 K N 0.103 120.574 120.400 0.119 0.000 2.267 135 K HA 0.483 5.081 4.320 0.201 -0.158 0.246 135 K C -0.523 176.125 176.600 0.081 0.000 0.954 135 K CA -1.919 54.444 56.287 0.126 0.000 0.824 135 K CB 1.913 34.454 32.500 0.068 0.000 1.167 135 K HN -0.222 8.076 8.250 0.081 0.000 0.431 136 D N -0.197 120.225 120.400 0.036 0.000 2.539 136 D HA 0.191 4.831 4.640 0.000 0.000 0.280 136 D C 1.363 177.706 176.300 0.071 0.000 1.208 136 D CA -1.705 52.288 54.000 -0.011 0.000 1.088 136 D CB 1.462 42.151 40.800 -0.185 0.000 1.149 136 D HN -0.285 8.125 8.370 0.067 0.000 0.596 137 H N -1.015 117.954 119.070 -0.168 0.000 2.319 137 H HA -0.295 4.126 4.556 -0.226 0.000 0.297 137 H C 1.479 176.609 175.328 -0.329 0.000 1.097 137 H CA 2.579 58.448 56.048 -0.298 0.000 1.285 137 H CB 0.331 29.803 29.762 -0.484 0.000 1.368 137 H HN 0.437 8.882 8.280 0.275 0.000 0.495 138 Y N -5.695 114.636 120.300 0.052 0.000 2.529 138 Y HA -0.003 4.546 4.550 -0.001 0.000 0.290 138 Y C -1.193 174.683 175.900 -0.040 0.000 1.177 138 Y CA 0.312 58.405 58.100 -0.011 0.000 1.305 138 Y CB -0.788 37.647 38.460 -0.042 0.000 1.047 138 Y HN -0.035 8.581 8.280 0.113 -0.268 0.522 139 E N -5.844 114.401 120.200 0.076 0.000 2.868 139 E HA -0.426 4.061 4.350 0.038 -0.114 0.278 139 E C -1.258 175.335 176.600 -0.012 0.000 1.009 139 E CA 0.145 56.565 56.400 0.033 0.000 0.856 139 E CB -2.116 27.595 29.700 0.019 0.000 1.428 139 E HN -0.123 8.094 8.360 0.065 0.182 0.423 140 A N -1.555 121.262 122.820 -0.004 0.000 2.322 140 A HA 0.101 4.264 4.320 -0.389 -0.077 0.269 140 A C -0.535 177.083 177.584 0.056 0.000 1.094 140 A CA -0.487 51.476 52.037 -0.124 0.000 0.807 140 A CB 1.604 20.561 19.000 -0.073 0.000 1.047 140 A HN -0.894 7.619 8.150 0.060 -0.328 0.487 141 T N -1.781 112.797 114.554 0.039 0.000 2.930 141 T HA 0.440 4.890 4.350 0.166 0.000 0.290 141 T C 0.751 175.551 174.700 0.167 0.000 1.052 141 T CA -2.257 59.969 62.100 0.210 0.000 1.017 141 T CB 3.435 72.486 68.868 0.305 0.000 1.137 141 T HN -0.430 7.641 8.240 -0.281 0.000 0.511 142 A N 3.124 125.887 122.820 -0.095 0.000 1.978 142 A HA -0.261 4.029 4.320 -0.050 0.000 0.220 142 A C 1.648 179.234 177.584 0.003 0.000 1.170 142 A CA 3.248 55.227 52.037 -0.097 0.000 0.636 142 A CB -0.746 18.122 19.000 -0.222 0.000 0.810 142 A HN 0.697 8.684 8.150 -0.272 0.000 0.448 143 M N -1.373 118.239 119.600 0.020 0.000 2.080 143 M HA -0.418 4.044 4.480 -0.030 0.000 0.260 143 M C 2.004 178.289 176.300 -0.025 0.000 1.068 143 M CA 3.196 58.480 55.300 -0.027 0.000 1.109 143 M CB -0.291 32.255 32.600 -0.090 0.000 1.342 143 M HN -0.410 7.872 8.290 0.023 0.021 0.405 144 H N -1.410 117.665 119.070 0.009 0.000 2.290 144 H HA -0.362 4.209 4.556 0.026 0.000 0.298 144 H C 2.386 177.723 175.328 0.016 0.000 1.087 144 H CA 4.953 61.014 56.048 0.022 0.000 1.291 144 H CB -0.369 29.414 29.762 0.034 0.000 1.369 144 H HN -0.545 7.836 8.280 0.294 0.076 0.492 145 R N -1.500 119.093 120.500 0.156 0.000 2.096 145 R HA -0.383 4.004 4.340 0.078 0.000 0.235 145 R C 2.225 178.554 176.300 0.047 0.000 1.127 145 R CA 2.901 59.050 56.100 0.083 0.000 0.968 145 R CB -0.753 29.589 30.300 0.070 0.000 0.861 145 R HN -0.493 7.889 8.270 0.187 0.000 0.440 146 A N -0.110 122.728 122.820 0.030 0.000 1.872 146 A HA -0.121 4.204 4.320 0.007 0.000 0.214 146 A C 2.246 179.841 177.584 0.019 0.000 1.187 146 A CA 2.181 54.224 52.037 0.011 0.000 0.614 146 A CB -0.494 18.500 19.000 -0.010 0.000 0.826 146 A HN -0.051 8.110 8.150 0.034 0.010 0.442 147 A N -1.396 121.430 122.820 0.011 0.000 1.978 147 A HA -0.283 4.145 4.320 0.006 -0.104 0.220 147 A C 1.785 179.380 177.584 0.019 0.000 1.170 147 A CA 2.588 54.627 52.037 0.004 0.000 0.636 147 A CB -0.329 18.653 19.000 -0.030 0.000 0.810 147 A HN 0.459 8.497 8.150 0.005 0.115 0.448 148 A N -5.691 117.148 122.820 0.032 0.000 2.016 148 A HA -0.111 4.228 4.320 0.032 0.000 0.217 148 A C -0.627 176.973 177.584 0.028 0.000 1.162 148 A CA 0.957 53.015 52.037 0.034 0.000 0.662 148 A CB 0.586 19.613 19.000 0.044 0.000 0.812 148 A HN -0.478 7.674 8.150 0.040 0.021 0.450 149 K N -2.289 118.128 120.400 0.028 0.000 2.800 149 K HA 0.061 4.398 4.320 0.027 0.000 0.275 149 K C -1.401 175.216 176.600 0.028 0.000 1.294 149 K CA -0.194 56.109 56.287 0.027 0.000 1.014 149 K CB 0.864 33.378 32.500 0.023 0.000 1.380 149 K HN -0.672 7.440 8.250 0.029 0.155 0.543 150 G N 1.529 110.351 108.800 0.037 0.000 3.111 150 G HA2 0.210 4.194 3.960 0.040 0.000 0.158 150 G HA3 0.210 4.250 3.960 0.036 -0.058 0.158 150 G C -2.282 172.670 174.900 0.088 0.000 1.161 150 G CA -0.277 44.852 45.100 0.048 0.000 1.025 150 G HN 0.136 8.449 8.290 0.038 0.000 0.619 151 N N -2.041 116.741 118.700 0.136 0.000 2.708 151 N HA 0.189 4.991 4.740 0.104 0.000 0.257 151 N C -0.068 175.541 175.510 0.165 0.000 1.373 151 N CA -0.641 52.505 53.050 0.161 0.000 0.843 151 N CB 3.056 41.677 38.487 0.224 0.000 1.503 151 N HN -0.152 8.308 8.380 0.132 0.000 0.504 152 L N 2.170 123.465 121.223 0.120 0.000 2.201 152 L HA -0.203 4.212 4.340 0.125 0.000 0.212 152 L C 1.171 178.169 176.870 0.213 0.000 1.105 152 L CA 2.413 57.338 54.840 0.141 0.000 0.775 152 L CB 0.078 42.209 42.059 0.119 0.000 0.913 152 L HN 0.387 8.668 8.230 0.086 0.000 0.440 153 K N -1.031 119.442 120.400 0.122 0.000 2.063 153 K HA -0.344 3.997 4.320 0.034 0.000 0.208 153 K C 2.494 179.263 176.600 0.281 0.000 1.048 153 K CA 2.950 59.266 56.287 0.048 0.000 0.928 153 K CB -0.629 31.649 32.500 -0.371 0.000 0.713 153 K HN 0.005 8.268 8.250 0.061 0.023 0.442 154 M N -0.695 119.183 119.600 0.464 0.000 2.149 154 M HA -0.285 4.457 4.480 0.438 0.000 0.261 154 M C 1.757 178.177 176.300 0.200 0.000 1.064 154 M CA 3.083 58.589 55.300 0.342 0.000 1.102 154 M CB -0.420 32.242 32.600 0.104 0.000 1.369 154 M HN -0.589 8.029 8.290 0.548 0.000 0.408 155 I N -3.159 117.510 120.570 0.165 0.000 2.361 155 I HA -0.543 3.658 4.170 0.053 0.000 0.251 155 I C 1.636 177.791 176.117 0.063 0.000 1.133 155 I CA 4.079 65.426 61.300 0.078 0.000 1.413 155 I CB -0.699 37.317 38.000 0.027 0.000 1.073 155 I HN -0.728 7.487 8.210 0.188 0.108 0.424 156 H N -0.450 118.666 119.070 0.076 0.000 2.326 156 H HA -0.228 4.360 4.556 0.055 0.000 0.301 156 H C 2.613 178.008 175.328 0.111 0.000 1.081 156 H CA 4.486 60.572 56.048 0.063 0.000 1.334 156 H CB 0.627 30.399 29.762 0.016 0.000 1.385 156 H HN -0.904 7.441 8.280 0.317 0.125 0.504 157 I N -2.850 117.884 120.570 0.272 0.000 2.233 157 I HA -0.371 3.979 4.170 0.300 0.000 0.243 157 I C 1.476 177.806 176.117 0.356 0.000 1.093 157 I CA 3.545 65.033 61.300 0.313 0.000 1.380 157 I CB -0.396 37.792 38.000 0.314 0.000 1.067 157 I HN -0.431 7.948 8.210 0.282 0.000 0.413 158 L N -0.796 120.568 121.223 0.234 0.000 2.012 158 L HA -0.389 4.065 4.340 0.189 0.000 0.210 158 L C 2.140 179.097 176.870 0.146 0.000 1.073 158 L CA 3.244 58.185 54.840 0.168 0.000 0.748 158 L CB -0.407 41.701 42.059 0.081 0.000 0.891 158 L HN 0.054 8.406 8.230 0.203 0.000 0.431 159 L N -4.562 116.726 121.223 0.109 0.000 2.141 159 L HA -0.217 4.146 4.340 0.038 0.000 0.209 159 L C 2.646 179.568 176.870 0.085 0.000 1.094 159 L CA 1.681 56.558 54.840 0.062 0.000 0.763 159 L CB -0.800 41.263 42.059 0.007 0.000 0.908 159 L HN -0.565 7.727 8.230 0.104 0.000 0.437 160 Y N 0.644 120.947 120.300 0.005 0.000 2.181 160 Y HA -0.410 4.101 4.550 -0.066 0.000 0.288 160 Y C 1.179 177.014 175.900 -0.109 0.000 1.146 160 Y CA 3.394 61.452 58.100 -0.069 0.000 1.164 160 Y CB 0.014 38.406 38.460 -0.113 0.000 0.982 160 Y HN -0.676 7.643 8.280 0.263 0.119 0.515 161 Y N -3.185 117.048 120.300 -0.112 0.000 2.529 161 Y HA -0.103 4.205 4.550 -0.403 0.000 0.290 161 Y C -1.364 174.452 175.900 -0.139 0.000 1.177 161 Y CA 1.341 59.322 58.100 -0.198 0.000 1.305 161 Y CB 0.236 38.670 38.460 -0.042 0.000 1.047 161 Y HN -0.366 8.064 8.280 0.251 0.000 0.522 162 K N -4.112 116.298 120.400 0.017 0.000 6.281 162 K HA -0.407 3.981 4.320 -0.005 -0.071 0.629 162 K C -2.106 174.511 176.600 0.028 0.000 1.517 162 K CA 0.563 56.852 56.287 0.004 0.000 1.607 162 K CB -2.693 29.790 32.500 -0.028 0.000 1.837 162 K HN -0.635 7.406 8.250 0.011 0.215 0.354 163 A N 1.447 124.283 122.820 0.027 0.000 2.572 163 A HA 0.219 4.544 4.320 0.009 0.000 0.295 163 A C -1.588 175.999 177.584 0.005 0.000 1.072 163 A CA -1.242 50.805 52.037 0.015 0.000 0.691 163 A CB 2.829 21.840 19.000 0.019 0.000 1.291 163 A HN -0.540 7.625 8.150 0.025 0.000 0.404 164 S N -1.339 114.363 115.700 0.004 0.000 3.027 164 S HA -0.284 4.214 4.470 0.021 -0.016 0.857 164 S C -1.013 173.590 174.600 0.005 0.000 0.980 164 S CA 0.511 58.713 58.200 0.003 0.000 1.337 164 S CB 0.155 63.339 63.200 -0.025 0.000 0.952 164 S HN 0.405 8.785 8.310 0.005 -0.067 0.241 165 T N 5.020 119.586 114.554 0.020 0.000 3.823 165 T HA 0.184 4.539 4.350 0.008 0.000 0.261 165 T C -0.395 174.323 174.700 0.031 0.000 0.983 165 T CA -1.071 61.041 62.100 0.020 0.000 1.151 165 T CB 0.115 68.996 68.868 0.022 0.000 1.062 165 T HN 0.165 8.410 8.240 0.039 0.018 0.542 166 N N -0.618 118.096 118.700 0.023 0.000 2.863 166 N HA -0.452 4.294 4.740 0.010 0.000 0.245 166 N C -0.750 174.819 175.510 0.099 0.000 1.001 166 N CA 1.461 54.533 53.050 0.038 0.000 0.901 166 N CB -0.188 38.320 38.487 0.035 0.000 1.124 166 N HN -0.216 8.165 8.380 0.001 0.000 0.582 167 I N -3.015 117.631 120.570 0.127 0.000 3.156 167 I HA -0.341 3.902 4.170 0.122 0.000 0.327 167 I C -1.487 174.775 176.117 0.241 0.000 1.194 167 I CA 1.892 63.300 61.300 0.179 0.000 1.473 167 I CB -0.129 38.011 38.000 0.234 0.000 1.294 167 I HN -0.393 7.799 8.210 0.097 0.077 0.548 168 Q N 5.743 125.635 119.800 0.153 0.000 2.304 168 Q HA 0.131 4.758 4.340 0.207 -0.162 0.270 168 Q C -1.548 174.482 176.000 0.051 0.000 1.035 168 Q CA -1.763 54.121 55.803 0.135 0.000 0.781 168 Q CB 3.038 31.848 28.738 0.119 0.000 1.261 168 Q HN 0.249 8.585 8.270 0.109 0.000 0.444 169 D N 5.749 126.151 120.400 0.003 0.000 2.354 169 D HA -0.061 4.684 4.640 -0.020 -0.117 0.238 169 D C 2.041 178.351 176.300 0.016 0.000 1.250 169 D CA 1.931 55.922 54.000 -0.016 0.000 0.911 169 D CB 1.057 41.830 40.800 -0.045 0.000 1.163 169 D HN -0.301 8.137 8.370 0.011 -0.060 0.456 170 T N -2.981 111.595 114.554 0.037 0.000 2.822 170 T HA -0.364 3.998 4.350 0.021 0.000 0.270 170 T C 0.350 175.063 174.700 0.022 0.000 1.064 170 T CA 2.835 64.954 62.100 0.033 0.000 1.131 170 T CB -0.090 68.809 68.868 0.052 0.000 0.858 170 T HN 0.222 8.499 8.240 0.060 0.000 0.483 171 E N -3.385 116.825 120.200 0.016 0.000 2.511 171 E HA 0.038 4.388 4.350 0.000 0.000 0.209 171 E C -0.773 175.809 176.600 -0.030 0.000 0.986 171 E CA -0.925 55.474 56.400 -0.003 0.000 0.974 171 E CB 0.794 30.493 29.700 -0.002 0.000 1.030 171 E HN -0.153 8.182 8.360 0.020 0.038 0.490 172 G N 0.367 109.149 108.800 -0.030 0.000 3.438 172 G HA2 -0.247 3.698 3.960 -0.025 0.000 0.684 172 G HA3 -0.247 3.642 3.960 -0.118 0.000 0.684 172 G C -1.895 172.950 174.900 -0.090 0.000 1.192 172 G CA -0.185 44.874 45.100 -0.069 0.000 1.013 172 G HN -0.406 7.733 8.290 -0.010 0.145 0.530 173 N N 2.272 120.973 118.700 0.002 0.000 4.036 173 N HA 0.084 4.860 4.740 0.061 0.000 0.178 173 N C -1.647 174.090 175.510 0.379 0.000 1.378 173 N CA 0.201 53.319 53.050 0.115 0.000 0.851 173 N CB 2.599 41.119 38.487 0.055 0.000 1.714 173 N HN -0.100 8.320 8.380 0.067 0.000 0.771 174 T N 0.947 115.783 114.554 0.471 0.000 2.923 174 T HA 0.915 5.808 4.350 0.578 -0.196 0.281 174 T C -0.945 173.766 174.700 0.019 0.000 0.995 174 T CA -3.210 59.096 62.100 0.344 0.000 0.985 174 T CB 0.488 69.501 68.868 0.242 0.000 1.114 174 T HN -0.409 8.205 8.240 0.623 0.000 0.548 175 P HA -0.145 4.029 4.420 -0.411 0.000 0.216 175 P C 1.052 178.281 177.300 -0.118 0.000 1.150 175 P CA 3.136 66.063 63.100 -0.287 0.000 0.843 175 P CB -0.044 31.512 31.700 -0.240 0.000 0.787 176 L N -3.914 117.246 121.223 -0.104 0.000 2.131 176 L HA -0.260 4.030 4.340 -0.083 0.000 0.206 176 L C 1.590 178.416 176.870 -0.073 0.000 1.087 176 L CA 2.821 57.594 54.840 -0.111 0.000 0.767 176 L CB -0.235 41.721 42.059 -0.172 0.000 0.917 176 L HN -0.535 7.615 8.230 -0.113 0.012 0.441 177 H N 0.045 119.116 119.070 0.001 0.000 2.290 177 H HA -0.376 4.186 4.556 0.009 0.000 0.298 177 H C 2.561 177.901 175.328 0.020 0.000 1.087 177 H CA 4.553 60.611 56.048 0.018 0.000 1.291 177 H CB 0.190 29.977 29.762 0.042 0.000 1.369 177 H HN -0.715 7.540 8.280 -0.041 0.000 0.492 178 L N -2.230 119.093 121.223 0.168 0.000 2.056 178 L HA -0.335 4.066 4.340 0.101 0.000 0.207 178 L C 1.921 178.824 176.870 0.055 0.000 1.078 178 L CA 2.845 57.747 54.840 0.104 0.000 0.749 178 L CB -0.174 41.956 42.059 0.117 0.000 0.901 178 L HN -0.249 8.093 8.230 0.187 0.000 0.433 179 A N -0.886 121.950 122.820 0.027 0.000 1.902 179 A HA -0.248 4.079 4.320 0.011 0.000 0.217 179 A C 1.661 179.251 177.584 0.009 0.000 1.181 179 A CA 2.762 54.803 52.037 0.007 0.000 0.623 179 A CB -1.028 17.961 19.000 -0.018 0.000 0.818 179 A HN -0.394 7.767 8.150 0.018 0.000 0.443 180 C N -2.139 117.167 119.300 0.010 0.000 2.432 180 C HA -0.388 4.071 4.460 -0.002 0.000 0.277 180 C C 2.349 177.352 174.990 0.021 0.000 1.249 180 C CA 5.745 64.768 59.018 0.008 0.000 1.725 180 C CB -0.276 27.465 27.740 0.003 0.000 2.028 180 C HN 0.344 8.468 8.230 0.011 0.112 0.477 181 D N -0.400 120.023 120.400 0.037 0.000 2.182 181 D HA -0.201 4.457 4.640 0.030 0.000 0.201 181 D C 1.167 177.481 176.300 0.023 0.000 0.986 181 D CA 3.152 57.172 54.000 0.034 0.000 0.847 181 D CB -0.176 40.650 40.800 0.043 0.000 0.942 181 D HN -0.471 7.931 8.370 0.053 0.000 0.467 182 E N -3.698 116.516 120.200 0.023 0.000 2.463 182 E HA -0.059 4.302 4.350 0.017 0.000 0.191 182 E C -0.648 175.960 176.600 0.013 0.000 1.083 182 E CA -0.659 55.752 56.400 0.018 0.000 0.872 182 E CB -0.343 29.369 29.700 0.020 0.000 0.966 182 E HN -0.632 7.620 8.360 0.026 0.123 0.491 183 E N -4.834 115.373 120.200 0.011 0.000 3.065 183 E HA -0.474 3.926 4.350 0.005 -0.047 0.277 183 E C -0.890 175.714 176.600 0.006 0.000 1.008 183 E CA 1.411 57.815 56.400 0.007 0.000 0.864 183 E CB -1.513 28.191 29.700 0.007 0.000 1.439 183 E HN -0.168 7.991 8.360 0.013 0.208 0.445 184 R N 0.226 120.730 120.500 0.007 0.000 2.351 184 R HA -0.034 4.310 4.340 0.008 0.000 0.321 184 R C 0.423 176.724 176.300 0.001 0.000 1.182 184 R CA -0.568 55.535 56.100 0.006 0.000 1.011 184 R CB -1.203 29.102 30.300 0.008 0.000 1.048 184 R HN -0.649 7.570 8.270 0.008 0.055 0.490 185 V N 5.972 125.887 119.914 0.001 0.000 2.323 185 V HA -0.440 3.676 4.120 -0.006 0.000 0.244 185 V C 1.292 177.385 176.094 -0.003 0.000 1.041 185 V CA 4.198 66.496 62.300 -0.003 0.000 1.025 185 V CB 0.021 31.844 31.823 -0.001 0.000 0.656 185 V HN -0.074 8.118 8.190 0.003 0.000 0.451 186 E N -0.763 119.439 120.200 0.003 0.000 2.051 186 E HA -0.373 3.979 4.350 0.004 0.000 0.192 186 E C 2.300 178.901 176.600 0.002 0.000 0.991 186 E CA 3.588 59.992 56.400 0.007 0.000 0.799 186 E CB -0.889 28.821 29.700 0.017 0.000 0.748 186 E HN 0.413 8.776 8.360 0.006 0.000 0.449 187 E N -0.282 119.920 120.200 0.003 0.000 2.077 187 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 187 E C 1.945 178.533 176.600 -0.020 0.000 0.989 187 E CA 3.108 59.505 56.400 -0.004 0.000 0.800 187 E CB -0.486 29.215 29.700 0.001 0.000 0.746 187 E HN 0.058 8.422 8.360 0.007 0.000 0.452 188 A N -0.961 121.847 122.820 -0.020 0.000 1.930 188 A HA -0.208 4.088 4.320 -0.040 0.000 0.217 188 A C 1.949 179.514 177.584 -0.032 0.000 1.175 188 A CA 3.092 55.111 52.037 -0.031 0.000 0.627 188 A CB -0.665 18.317 19.000 -0.029 0.000 0.815 188 A HN -0.451 7.691 8.150 -0.013 0.000 0.443 189 K N -0.915 119.471 120.400 -0.023 0.000 2.097 189 K HA -0.228 4.077 4.320 -0.024 0.000 0.205 189 K C 2.276 178.860 176.600 -0.027 0.000 1.050 189 K CA 3.183 59.457 56.287 -0.022 0.000 0.938 189 K CB 0.137 32.629 32.500 -0.014 0.000 0.718 189 K HN -0.338 7.902 8.250 -0.018 0.000 0.442 190 L N -0.406 120.799 121.223 -0.031 0.000 2.095 190 L HA -0.195 4.118 4.340 -0.045 0.000 0.204 190 L C 1.947 178.785 176.870 -0.054 0.000 1.080 190 L CA 2.554 57.366 54.840 -0.047 0.000 0.759 190 L CB -0.473 41.551 42.059 -0.059 0.000 0.914 190 L HN -0.276 7.939 8.230 -0.025 0.000 0.439 191 L N -1.886 119.307 121.223 -0.051 0.000 2.056 191 L HA -0.373 3.932 4.340 -0.057 0.000 0.207 191 L C 2.210 179.051 176.870 -0.048 0.000 1.078 191 L CA 3.324 58.132 54.840 -0.054 0.000 0.749 191 L CB 0.128 42.151 42.059 -0.060 0.000 0.901 191 L HN -0.222 7.981 8.230 -0.045 0.000 0.433 192 V N -0.977 118.911 119.914 -0.044 0.000 2.343 192 V HA -0.361 3.735 4.120 -0.039 0.000 0.247 192 V C 2.071 178.148 176.094 -0.027 0.000 1.051 192 V CA 3.530 65.808 62.300 -0.037 0.000 1.036 192 V CB 0.016 31.817 31.823 -0.038 0.000 0.654 192 V HN -0.099 8.064 8.190 -0.044 0.000 0.451 193 S N -2.048 113.635 115.700 -0.028 0.000 2.555 193 S HA -0.115 4.346 4.470 -0.016 0.000 0.230 193 S C 1.074 175.659 174.600 -0.025 0.000 0.978 193 S CA 2.024 60.210 58.200 -0.023 0.000 0.934 193 S CB -0.367 62.819 63.200 -0.022 0.000 0.766 193 S HN -0.453 7.839 8.310 -0.031 0.000 0.533 194 Q N -0.561 119.220 119.800 -0.032 0.000 2.304 194 Q HA 0.085 4.407 4.340 -0.030 0.000 0.204 194 Q C 0.293 176.279 176.000 -0.023 0.000 0.936 194 Q CA 0.731 56.515 55.803 -0.032 0.000 0.878 194 Q CB 2.135 30.846 28.738 -0.044 0.000 0.983 194 Q HN -0.663 7.383 8.270 -0.035 0.204 0.516 195 G N -2.772 106.014 108.800 -0.023 0.000 4.047 195 G HA2 -0.059 3.895 3.960 -0.010 0.000 0.230 195 G HA3 -0.059 3.893 3.960 -0.014 0.000 0.230 195 G C -2.157 172.732 174.900 -0.017 0.000 3.044 195 G CA 0.392 45.483 45.100 -0.016 0.000 0.881 195 G HN -0.356 7.918 8.290 -0.028 0.000 0.377 196 A N 1.232 124.038 122.820 -0.023 0.000 2.511 196 A HA 0.251 4.716 4.320 -0.027 -0.162 0.340 196 A C -0.123 177.448 177.584 -0.021 0.000 1.396 196 A CA -1.796 50.222 52.037 -0.032 0.000 0.887 196 A CB 0.324 19.291 19.000 -0.055 0.000 1.145 196 A HN -0.614 7.522 8.150 -0.023 0.000 0.497 197 S N 5.288 120.990 115.700 0.002 0.000 2.811 197 S HA -0.216 4.286 4.470 0.053 0.000 0.325 197 S C 1.387 175.998 174.600 0.019 0.000 1.224 197 S CA 1.727 59.949 58.200 0.036 0.000 1.125 197 S CB 0.609 63.841 63.200 0.052 0.000 0.867 197 S HN 0.323 9.114 8.310 0.004 -0.478 0.512 198 I N 4.712 125.302 120.570 0.034 0.000 2.252 198 I HA -0.332 3.771 4.170 -0.112 0.000 0.245 198 I C 0.924 177.011 176.117 -0.049 0.000 1.102 198 I CA 3.138 64.408 61.300 -0.050 0.000 1.385 198 I CB -0.338 37.615 38.000 -0.078 0.000 1.064 198 I HN 0.249 8.504 8.210 0.074 0.000 0.414 199 Y N -2.656 117.626 120.300 -0.030 0.000 2.465 199 Y HA -0.326 4.224 4.550 -0.001 0.000 0.289 199 Y C -0.017 175.894 175.900 0.019 0.000 1.150 199 Y CA 1.868 59.965 58.100 -0.004 0.000 1.293 199 Y CB -0.680 37.782 38.460 0.003 0.000 0.977 199 Y HN -0.428 8.069 8.280 0.360 0.000 0.556 200 I N -0.393 120.260 120.570 0.140 0.000 2.907 200 I HA -0.402 3.868 4.170 0.167 0.000 0.285 200 I C 0.281 176.546 176.117 0.247 0.000 1.189 200 I CA 0.698 62.092 61.300 0.157 0.000 1.376 200 I CB -0.730 37.347 38.000 0.128 0.000 1.420 200 I HN -0.996 7.224 8.210 0.108 0.054 0.544 201 E N 8.879 129.212 120.200 0.221 0.000 2.605 201 E HA -0.194 4.406 4.350 0.225 -0.115 0.255 201 E C -1.423 175.271 176.600 0.158 0.000 1.369 201 E CA 1.125 57.646 56.400 0.202 0.000 1.017 201 E CB 0.883 30.649 29.700 0.111 0.000 1.086 201 E HN 0.025 8.491 8.360 0.176 0.000 0.605 202 N N -3.248 115.455 118.700 0.004 0.000 3.379 202 N HA 0.012 4.587 4.740 -0.275 0.000 0.350 202 N C 1.238 176.698 175.510 -0.084 0.000 1.553 202 N CA -1.444 51.492 53.050 -0.190 0.000 0.712 202 N CB 1.981 40.268 38.487 -0.333 0.000 1.880 202 N HN -0.087 8.273 8.380 0.041 0.045 0.648 203 K N 0.991 121.335 120.400 -0.094 0.000 2.074 203 K HA -0.274 4.024 4.320 -0.036 0.000 0.209 203 K C 0.691 177.276 176.600 -0.025 0.000 1.048 203 K CA 2.912 59.170 56.287 -0.047 0.000 0.926 203 K CB -0.233 32.240 32.500 -0.045 0.000 0.713 203 K HN 0.416 8.583 8.250 -0.138 0.000 0.444 204 E N -3.374 116.812 120.200 -0.024 0.000 2.368 204 E HA 0.065 4.412 4.350 -0.005 0.000 0.188 204 E C -1.499 175.104 176.600 0.005 0.000 1.061 204 E CA -0.673 55.723 56.400 -0.007 0.000 0.933 204 E CB -1.071 28.625 29.700 -0.006 0.000 1.091 204 E HN -0.276 8.051 8.360 -0.039 0.010 0.458 205 E N -4.087 116.118 120.200 0.008 0.000 3.286 205 E HA -0.417 3.998 4.350 0.035 -0.044 0.292 205 E C -1.751 174.875 176.600 0.044 0.000 0.928 205 E CA 1.384 57.801 56.400 0.029 0.000 0.982 205 E CB -0.755 28.962 29.700 0.028 0.000 1.500 205 E HN -0.056 8.090 8.360 -0.003 0.212 0.441 206 K N -2.548 117.877 120.400 0.042 0.000 2.234 206 K HA 0.011 4.359 4.320 0.047 0.000 0.282 206 K C -0.454 176.243 176.600 0.161 0.000 1.039 206 K CA -0.342 55.984 56.287 0.066 0.000 0.928 206 K CB 0.873 33.402 32.500 0.048 0.000 1.039 206 K HN -0.496 7.717 8.250 0.018 0.047 0.470 207 T N 2.086 116.705 114.554 0.108 0.000 2.913 207 T HA 0.675 5.316 4.350 0.203 -0.170 0.287 207 T C 0.005 174.720 174.700 0.024 0.000 1.008 207 T CA -3.084 59.067 62.100 0.085 0.000 1.067 207 T CB 0.551 69.379 68.868 -0.065 0.000 0.996 207 T HN 0.236 8.503 8.240 0.044 0.000 0.513 208 P HA -0.243 4.119 4.420 -0.096 0.000 0.218 208 P C 0.697 177.945 177.300 -0.086 0.000 1.152 208 P CA 2.748 65.726 63.100 -0.204 0.000 0.857 208 P CB -0.155 31.327 31.700 -0.362 0.000 0.787 209 L N -6.124 115.036 121.223 -0.105 0.000 1.994 209 L HA -0.175 4.121 4.340 -0.074 0.000 0.208 209 L C 2.600 179.439 176.870 -0.053 0.000 1.071 209 L CA 2.798 57.587 54.840 -0.086 0.000 0.745 209 L CB -1.551 40.434 42.059 -0.124 0.000 0.892 209 L HN -0.596 7.533 8.230 -0.138 0.019 0.431 210 Q N -1.737 118.035 119.800 -0.046 0.000 2.124 210 Q HA -0.314 4.009 4.340 -0.029 0.000 0.202 210 Q C 2.500 178.501 176.000 0.002 0.000 0.977 210 Q CA 3.131 58.921 55.803 -0.022 0.000 0.850 210 Q CB 0.187 28.916 28.738 -0.015 0.000 0.901 210 Q HN -0.588 7.645 8.270 -0.062 0.000 0.429 211 V N -1.407 118.522 119.914 0.024 0.000 3.541 211 V HA -0.192 3.946 4.120 0.030 0.000 0.267 211 V C -0.098 176.011 176.094 0.025 0.000 1.213 211 V CA -0.133 62.192 62.300 0.041 0.000 1.149 211 V CB -0.291 31.591 31.823 0.098 0.000 0.822 211 V HN -0.091 8.017 8.190 0.028 0.099 0.462 212 A N 0.791 123.614 122.820 0.004 0.000 1.845 212 A HA -0.238 4.082 4.320 -0.001 0.000 0.215 212 A C -0.069 177.513 177.584 -0.003 0.000 1.195 212 A CA 2.849 54.883 52.037 -0.006 0.000 0.616 212 A CB 0.196 19.181 19.000 -0.025 0.000 0.832 212 A HN -0.237 7.708 8.150 -0.005 0.202 0.443 213 K N -6.140 114.255 120.400 -0.007 0.000 3.487 213 K HA -0.029 4.291 4.320 -0.001 0.000 0.121 213 K C -0.148 176.447 176.600 -0.009 0.000 0.968 213 K CA 0.107 56.391 56.287 -0.005 0.000 0.907 213 K CB 0.418 32.914 32.500 -0.005 0.000 0.678 213 K HN -0.743 7.500 8.250 -0.011 0.000 0.367 214 G N 0.326 109.119 108.800 -0.011 0.000 4.300 214 G HA2 -0.454 3.497 3.960 -0.015 0.000 0.222 214 G HA3 -0.454 3.500 3.960 -0.010 0.000 0.222 214 G C -0.071 174.817 174.900 -0.019 0.000 1.344 214 G CA 1.986 47.078 45.100 -0.014 0.000 1.014 214 G HN -0.096 8.188 8.290 -0.010 0.000 0.641 215 G N 0.521 109.312 108.800 -0.016 0.000 2.490 215 G HA2 0.187 4.135 3.960 -0.019 0.000 0.211 215 G HA3 0.187 4.139 3.960 -0.013 0.000 0.211 215 G C 1.149 176.037 174.900 -0.020 0.000 1.159 215 G CA 0.301 45.391 45.100 -0.017 0.000 0.819 215 G HN 0.293 8.511 8.290 -0.012 0.064 0.539 216 L N 2.246 123.458 121.223 -0.017 0.000 2.197 216 L HA -0.361 3.969 4.340 -0.017 0.000 0.215 216 L C 1.968 178.821 176.870 -0.028 0.000 1.095 216 L CA 2.935 57.764 54.840 -0.019 0.000 0.764 216 L CB -0.316 41.734 42.059 -0.015 0.000 0.897 216 L HN -0.678 7.544 8.230 -0.014 0.000 0.436 217 G N -2.071 106.708 108.800 -0.034 0.000 2.422 217 G HA2 -0.353 3.575 3.960 -0.053 0.000 0.218 217 G HA3 -0.353 3.640 3.960 -0.057 -0.067 0.218 217 G C 0.873 175.739 174.900 -0.056 0.000 1.140 217 G CA 1.808 46.878 45.100 -0.051 0.000 0.775 217 G HN -0.045 8.194 8.290 -0.030 0.033 0.545 218 L N 0.965 122.162 121.223 -0.045 0.000 2.079 218 L HA -0.328 3.981 4.340 -0.052 0.000 0.210 218 L C 1.731 178.581 176.870 -0.032 0.000 1.081 218 L CA 3.119 57.935 54.840 -0.040 0.000 0.752 218 L CB 0.161 42.203 42.059 -0.028 0.000 0.896 218 L HN 0.224 8.283 8.230 -0.038 0.149 0.433 219 I N -1.918 118.636 120.570 -0.027 0.000 2.286 219 I HA -0.452 3.708 4.170 -0.017 0.000 0.245 219 I C 1.628 177.730 176.117 -0.024 0.000 1.104 219 I CA 3.882 65.170 61.300 -0.021 0.000 1.397 219 I CB -0.124 37.865 38.000 -0.017 0.000 1.072 219 I HN -0.906 7.275 8.210 -0.027 0.013 0.417 220 L N -1.295 119.908 121.223 -0.033 0.000 2.109 220 L HA -0.259 4.064 4.340 -0.030 0.000 0.207 220 L C 2.000 178.847 176.870 -0.039 0.000 1.086 220 L CA 3.495 58.313 54.840 -0.037 0.000 0.760 220 L CB -0.168 41.862 42.059 -0.048 0.000 0.910 220 L HN -0.673 7.461 8.230 -0.036 0.074 0.437 221 K N -2.136 118.233 120.400 -0.053 0.000 2.155 221 K HA -0.240 4.048 4.320 -0.052 0.000 0.203 221 K C 1.937 178.529 176.600 -0.014 0.000 1.052 221 K CA 2.481 58.734 56.287 -0.057 0.000 0.948 221 K CB -0.690 31.737 32.500 -0.121 0.000 0.728 221 K HN 0.408 8.514 8.250 -0.059 0.109 0.448 222 R N -0.536 119.956 120.500 -0.013 0.000 2.081 222 R HA -0.238 4.172 4.340 0.013 -0.062 0.235 222 R C 2.205 178.510 176.300 0.009 0.000 1.131 222 R CA 2.859 58.961 56.100 0.003 0.000 0.960 222 R CB -0.627 29.671 30.300 -0.003 0.000 0.856 222 R HN -0.445 7.810 8.270 -0.024 0.000 0.436 223 M N -1.572 118.028 119.600 0.001 0.000 2.202 223 M HA -0.346 4.135 4.480 0.002 0.000 0.262 223 M C 1.835 178.140 176.300 0.009 0.000 1.063 223 M CA 2.794 58.095 55.300 0.002 0.000 1.097 223 M CB 0.034 32.630 32.600 -0.006 0.000 1.382 223 M HN -0.743 7.543 8.290 -0.007 0.000 0.413 224 V N -4.611 115.314 119.914 0.018 0.000 2.488 224 V HA -0.227 3.906 4.120 0.022 0.000 0.246 224 V C 0.600 176.724 176.094 0.049 0.000 1.046 224 V CA 1.528 63.848 62.300 0.034 0.000 1.053 224 V CB 0.468 32.322 31.823 0.053 0.000 0.679 224 V HN -0.769 7.298 8.190 0.013 0.132 0.458 225 E N -6.263 113.972 120.200 0.059 0.000 3.194 225 E HA 0.049 4.422 4.350 0.038 0.000 0.114 225 E C -0.350 176.289 176.600 0.064 0.000 0.882 225 E CA -0.362 56.075 56.400 0.061 0.000 1.545 225 E CB -1.828 27.918 29.700 0.077 0.000 0.986 225 E HN -0.580 7.719 8.360 0.054 0.093 0.357 226 G N 0.000 108.827 108.800 0.045 0.000 5.446 226 G HA2 0.000 nan 3.960 nan 0.000 0.244 226 G HA3 0.000 4.017 3.960 0.021 -0.044 0.244 226 G CA 0.000 45.121 45.100 0.035 0.000 0.502 226 G HN 0.000 8.196 8.290 0.035 0.116 0.925