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 2jwn_5_A DATA FIRST_RESID 1 DATA SEQUENCE AIAPCMQTTH SKMTAGAYTE GPPQPLSAEE KKEIDKRSVY VGNVDYGSTA DATA SEQUENCE QDLEAHFSSC GSINRITILC DKFSGHPKGY AYIEFAERNS VDAAVAMDET DATA SEQUENCE VFRGRTIKVL PKRTNMPGIS STDR 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 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 I N -1.103 119.463 120.570 -0.006 0.000 2.392 2 I HA 0.474 4.640 4.170 -0.006 0.000 0.295 2 I C -0.946 175.166 176.117 -0.008 0.000 0.985 2 I CA -0.406 60.890 61.300 -0.006 0.000 1.221 2 I CB 0.876 38.873 38.000 -0.005 0.000 1.366 2 I HN -0.011 8.195 8.210 -0.006 0.000 0.467 3 A N 6.866 129.681 122.820 -0.008 0.000 2.304 3 A HA 0.414 4.728 4.320 -0.011 0.000 0.314 3 A C -2.365 175.213 177.584 -0.010 0.000 1.187 3 A CA -1.706 50.324 52.037 -0.010 0.000 0.810 3 A CB 0.337 19.329 19.000 -0.012 0.000 1.183 3 A HN 0.182 8.328 8.150 -0.007 0.000 0.487 4 P HA 0.057 4.472 4.420 -0.008 0.000 0.273 4 P C -1.494 175.799 177.300 -0.012 0.000 1.319 4 P CA -0.351 62.743 63.100 -0.010 0.000 0.885 4 P CB -0.690 31.004 31.700 -0.010 0.000 1.015 5 C N 6.140 125.434 119.300 -0.010 0.000 3.003 5 C HA 0.245 4.697 4.460 -0.014 0.000 0.241 5 C C -0.133 174.851 174.990 -0.009 0.000 1.224 5 C CA -1.254 57.757 59.018 -0.011 0.000 1.560 5 C CB -0.626 27.108 27.740 -0.010 0.000 1.768 5 C HN 0.317 8.542 8.230 -0.008 0.000 0.440 6 M N 2.244 121.838 119.600 -0.011 0.000 2.412 6 M HA -0.028 4.449 4.480 -0.005 0.000 0.263 6 M C -0.600 175.691 176.300 -0.015 0.000 1.122 6 M CA 0.157 55.451 55.300 -0.009 0.000 1.179 6 M CB 0.430 33.025 32.600 -0.008 0.000 1.335 6 M HN 0.008 8.290 8.290 -0.013 0.000 0.465 7 Q N -1.510 118.275 119.800 -0.025 0.000 2.430 7 Q HA -0.270 4.042 4.340 -0.046 0.000 0.365 7 Q C -1.433 174.528 176.000 -0.065 0.000 1.399 7 Q CA 0.494 56.272 55.803 -0.042 0.000 1.050 7 Q CB -0.915 27.803 28.738 -0.034 0.000 1.201 7 Q HN 0.076 8.333 8.270 -0.022 0.000 0.320 8 T N 0.915 115.426 114.554 -0.072 0.000 3.150 8 T HA 0.243 4.512 4.350 -0.134 0.000 0.383 8 T C -0.947 173.673 174.700 -0.133 0.000 1.313 8 T CA -0.310 61.736 62.100 -0.090 0.000 1.235 8 T CB -0.010 68.852 68.868 -0.011 0.000 1.088 8 T HN -0.027 8.179 8.240 -0.056 0.000 0.556 9 T N 1.612 115.992 114.554 -0.290 0.000 2.993 9 T HA 0.258 4.537 4.350 -0.119 0.000 0.312 9 T C -1.961 172.471 174.700 -0.447 0.000 1.115 9 T CA -0.830 61.130 62.100 -0.233 0.000 1.027 9 T CB 2.220 71.021 68.868 -0.112 0.000 1.116 9 T HN -0.272 7.716 8.240 -0.421 0.000 0.464 10 H N 2.341 121.423 119.070 0.018 0.000 2.930 10 H HA 0.410 4.996 4.556 0.049 0.000 0.371 10 H C 0.005 175.364 175.328 0.052 0.000 1.169 10 H CA -0.568 55.502 56.048 0.037 0.000 1.157 10 H CB 3.677 33.455 29.762 0.025 0.000 1.789 10 H HN -0.126 8.177 8.280 0.038 0.000 0.547 11 S N 2.227 118.051 115.700 0.206 0.000 2.452 11 S HA -0.054 4.526 4.470 0.184 0.000 0.225 11 S C -0.505 174.160 174.600 0.107 0.000 1.057 11 S CA 0.797 59.111 58.200 0.191 0.000 0.949 11 S CB 1.344 64.708 63.200 0.272 0.000 0.836 11 S HN 0.297 8.742 8.310 0.224 0.000 0.518 12 K N -1.858 118.607 120.400 0.107 0.000 1.279 12 K HA -0.255 4.081 4.320 0.026 0.000 0.731 12 K C -1.209 175.308 176.600 -0.139 0.000 1.968 12 K CA 0.819 57.110 56.287 0.006 0.000 1.135 12 K CB -0.999 31.496 32.500 -0.009 0.000 2.074 12 K HN 0.062 8.425 8.250 0.187 0.000 0.473 13 M N 0.827 120.335 119.600 -0.154 0.000 2.227 13 M HA 0.421 4.686 4.480 -0.358 0.000 0.335 13 M C -0.987 175.244 176.300 -0.115 0.000 1.053 13 M CA -0.404 54.769 55.300 -0.213 0.000 0.973 13 M CB 0.125 32.629 32.600 -0.161 0.000 1.623 13 M HN 0.143 8.376 8.290 -0.096 0.000 0.434 14 T N 1.290 115.773 114.554 -0.119 0.000 3.237 14 T HA 0.104 4.541 4.350 0.144 0.000 0.319 14 T C -0.835 174.005 174.700 0.233 0.000 1.037 14 T CA -0.635 61.553 62.100 0.146 0.000 1.048 14 T CB 1.806 70.878 68.868 0.340 0.000 1.081 14 T HN -0.098 7.946 8.240 -0.326 0.000 0.455 15 A N 3.364 126.301 122.820 0.194 0.000 2.256 15 A HA 0.255 4.702 4.320 0.212 0.000 0.318 15 A C -0.926 176.760 177.584 0.169 0.000 1.103 15 A CA -0.578 51.564 52.037 0.175 0.000 0.860 15 A CB 0.941 20.002 19.000 0.103 0.000 1.182 15 A HN 0.199 8.443 8.150 0.156 0.000 0.501 16 G N -1.097 107.788 108.800 0.143 0.000 3.851 16 G HA2 -0.079 3.909 3.960 0.048 0.000 0.194 16 G HA3 -0.079 3.957 3.960 0.126 0.000 0.194 16 G C -1.322 173.632 174.900 0.090 0.000 1.402 16 G CA 1.198 46.358 45.100 0.100 0.000 0.901 16 G HN 0.351 8.727 8.290 0.145 0.000 0.685 17 A N 0.826 123.705 122.820 0.099 0.000 2.271 17 A HA 0.330 4.703 4.320 0.090 0.000 0.317 17 A C -0.443 177.204 177.584 0.104 0.000 1.245 17 A CA -0.475 51.614 52.037 0.086 0.000 0.857 17 A CB 0.340 19.371 19.000 0.051 0.000 1.175 17 A HN -0.426 7.790 8.150 0.111 0.000 0.512 18 Y N 2.438 122.734 120.300 -0.007 0.000 2.436 18 Y HA -0.007 4.534 4.550 -0.016 0.000 0.288 18 Y C -0.054 175.835 175.900 -0.019 0.000 1.112 18 Y CA 0.619 58.710 58.100 -0.014 0.000 1.220 18 Y CB 0.666 39.119 38.460 -0.013 0.000 1.073 18 Y HN 0.498 8.906 8.280 0.214 0.000 0.552 19 T N -2.243 112.341 114.554 0.050 0.000 2.889 19 T HA 0.054 4.329 4.350 -0.126 0.000 0.278 19 T C -0.204 174.472 174.700 -0.041 0.000 0.995 19 T CA -0.937 61.148 62.100 -0.024 0.000 0.966 19 T CB 1.077 69.981 68.868 0.060 0.000 1.237 19 T HN -0.713 7.598 8.240 0.119 0.000 0.591 20 E N -0.081 120.094 120.200 -0.042 0.000 2.490 20 E HA 0.131 4.458 4.350 -0.039 0.000 0.209 20 E C -0.227 176.362 176.600 -0.018 0.000 0.971 20 E CA -0.124 56.253 56.400 -0.038 0.000 0.988 20 E CB 1.082 30.752 29.700 -0.051 0.000 1.029 20 E HN 0.304 8.641 8.360 -0.038 0.000 0.496 21 G N 0.400 109.196 108.800 -0.007 0.000 2.496 21 G HA2 -0.319 3.647 3.960 0.010 0.000 0.243 21 G HA3 -0.319 3.642 3.960 0.001 0.000 0.243 21 G C -2.036 172.863 174.900 -0.002 0.000 1.176 21 G CA -0.317 44.784 45.100 0.001 0.000 0.940 21 G HN -0.528 7.710 8.290 -0.006 0.049 0.573 22 P HA 0.038 4.457 4.420 -0.001 0.000 0.216 22 P C -1.792 175.504 177.300 -0.007 0.000 1.150 22 P CA 0.964 64.062 63.100 -0.003 0.000 0.837 22 P CB -0.826 30.872 31.700 -0.003 0.000 0.786 23 P HA -0.078 4.335 4.420 -0.011 0.000 0.262 23 P C -1.061 176.230 177.300 -0.014 0.000 1.182 23 P CA -0.180 62.912 63.100 -0.013 0.000 0.761 23 P CB 0.343 32.032 31.700 -0.018 0.000 0.795 24 Q N 1.756 121.549 119.800 -0.012 0.000 2.274 24 Q HA 0.025 4.359 4.340 -0.010 0.000 0.280 24 Q C -1.040 174.950 176.000 -0.016 0.000 1.047 24 Q CA -1.384 54.412 55.803 -0.011 0.000 0.907 24 Q CB -0.417 28.316 28.738 -0.009 0.000 1.171 24 Q HN 0.137 8.401 8.270 -0.011 0.000 0.381 25 P HA 0.079 4.481 4.420 -0.030 0.000 0.276 25 P C -0.903 176.385 177.300 -0.020 0.000 1.253 25 P CA -0.276 62.810 63.100 -0.024 0.000 0.766 25 P CB 0.097 31.783 31.700 -0.025 0.000 0.845 26 L N 0.931 122.141 121.223 -0.022 0.000 2.475 26 L HA 0.258 4.590 4.340 -0.013 0.000 0.250 26 L C -0.246 176.614 176.870 -0.017 0.000 1.224 26 L CA -1.262 53.568 54.840 -0.017 0.000 0.821 26 L CB -0.628 41.422 42.059 -0.015 0.000 1.141 26 L HN -0.042 8.173 8.230 -0.026 0.000 0.494 27 S N -0.138 115.555 115.700 -0.012 0.000 2.584 27 S HA -0.130 4.333 4.470 -0.010 0.000 0.270 27 S C 1.648 176.241 174.600 -0.012 0.000 1.346 27 S CA -0.624 57.570 58.200 -0.010 0.000 1.018 27 S CB 1.413 64.609 63.200 -0.006 0.000 0.899 27 S HN 0.138 8.442 8.310 -0.010 0.000 0.542 28 A N 4.850 127.663 122.820 -0.011 0.000 1.892 28 A HA -0.326 3.984 4.320 -0.017 0.000 0.218 28 A C 1.891 179.470 177.584 -0.008 0.000 1.188 28 A CA 3.141 55.171 52.037 -0.012 0.000 0.631 28 A CB -0.267 18.728 19.000 -0.009 0.000 0.822 28 A HN 0.652 8.796 8.150 -0.010 0.000 0.447 29 E N -2.918 117.279 120.200 -0.005 0.000 2.150 29 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 29 E C 2.374 178.974 176.600 -0.001 0.000 0.985 29 E CA 2.596 58.995 56.400 -0.002 0.000 0.814 29 E CB -0.594 29.106 29.700 0.000 0.000 0.752 29 E HN -0.105 8.252 8.360 -0.004 0.000 0.466 30 E N -0.058 120.140 120.200 -0.003 0.000 2.106 30 E HA -0.217 4.135 4.350 0.002 0.000 0.192 30 E C 2.188 178.786 176.600 -0.004 0.000 0.984 30 E CA 2.766 59.165 56.400 -0.002 0.000 0.806 30 E CB -0.648 29.049 29.700 -0.005 0.000 0.750 30 E HN 0.377 8.653 8.360 -0.005 0.082 0.458 31 K N 0.097 120.490 120.400 -0.011 0.000 2.025 31 K HA -0.315 3.994 4.320 -0.018 0.000 0.207 31 K C 2.474 179.069 176.600 -0.009 0.000 1.049 31 K CA 3.403 59.680 56.287 -0.017 0.000 0.933 31 K CB -0.036 32.446 32.500 -0.030 0.000 0.714 31 K HN 0.061 8.188 8.250 -0.012 0.116 0.438 32 K N -1.687 118.709 120.400 -0.005 0.000 2.103 32 K HA -0.261 4.059 4.320 -0.000 0.000 0.207 32 K C 3.018 179.624 176.600 0.010 0.000 1.048 32 K CA 3.031 59.318 56.287 0.001 0.000 0.930 32 K CB -0.364 32.137 32.500 0.002 0.000 0.716 32 K HN 0.198 8.444 8.250 -0.006 0.000 0.444 33 E N -1.272 118.934 120.200 0.011 0.000 2.046 33 E HA -0.239 4.124 4.350 0.021 0.000 0.190 33 E C 2.632 179.249 176.600 0.028 0.000 0.982 33 E CA 2.625 59.037 56.400 0.019 0.000 0.800 33 E CB 0.046 29.756 29.700 0.017 0.000 0.756 33 E HN -0.741 7.611 8.360 0.007 0.012 0.449 34 I N -4.338 116.245 120.570 0.023 0.000 2.394 34 I HA -0.301 3.896 4.170 0.045 0.000 0.251 34 I C 2.395 178.535 176.117 0.038 0.000 1.136 34 I CA 3.108 64.426 61.300 0.030 0.000 1.425 34 I CB -0.365 37.643 38.000 0.013 0.000 1.079 34 I HN -0.278 7.939 8.210 0.013 0.000 0.425 35 D N 2.081 122.496 120.400 0.026 0.000 2.149 35 D HA -0.195 4.466 4.640 0.034 0.000 0.198 35 D C 2.284 178.623 176.300 0.065 0.000 0.990 35 D CA 3.698 57.719 54.000 0.035 0.000 0.839 35 D CB -0.422 40.386 40.800 0.014 0.000 0.948 35 D HN 0.447 8.719 8.370 0.013 0.105 0.460 36 K N -3.828 116.605 120.400 0.056 0.000 2.432 36 K HA -0.052 4.484 4.320 0.065 -0.177 0.196 36 K C 1.040 177.690 176.600 0.084 0.000 1.038 36 K CA 1.665 57.989 56.287 0.062 0.000 0.986 36 K CB -0.174 32.352 32.500 0.042 0.000 0.782 36 K HN -0.704 7.457 8.250 0.042 0.115 0.485 37 R N -4.004 116.556 120.500 0.101 0.000 2.359 37 R HA 0.187 4.607 4.340 0.134 0.000 0.231 37 R C -0.359 176.086 176.300 0.242 0.000 0.913 37 R CA -2.282 53.909 56.100 0.151 0.000 1.075 37 R CB -0.242 30.142 30.300 0.140 0.000 1.087 37 R HN -0.391 7.727 8.270 0.087 0.204 0.515 38 S N -1.125 114.688 115.700 0.188 0.000 2.681 38 S HA 0.640 5.364 4.470 0.176 -0.149 0.299 38 S C -1.241 173.475 174.600 0.194 0.000 1.113 38 S CA -2.099 56.214 58.200 0.187 0.000 1.013 38 S CB 2.477 65.775 63.200 0.163 0.000 1.076 38 S HN -0.637 7.580 8.310 0.147 0.181 0.534 39 V N -3.237 116.740 119.914 0.105 0.000 3.102 39 V HA 0.577 4.913 4.120 0.073 -0.173 0.312 39 V C -2.707 173.208 176.094 -0.298 0.000 1.135 39 V CA -2.266 60.038 62.300 0.006 0.000 1.022 39 V CB 3.801 35.653 31.823 0.049 0.000 1.056 39 V HN 0.368 8.573 8.190 0.026 0.000 0.436 40 Y N 2.637 122.630 120.300 -0.512 0.000 2.328 40 Y HA 0.489 4.196 4.550 -1.607 -0.122 0.337 40 Y C -1.841 173.805 175.900 -0.422 0.000 0.966 40 Y CA -2.418 55.158 58.100 -0.874 0.000 1.136 40 Y CB 2.391 40.455 38.460 -0.661 0.000 1.170 40 Y HN 0.757 8.886 8.280 -0.061 0.114 0.470 41 V N 9.862 129.203 119.914 -0.955 0.000 2.357 41 V HA 0.713 4.793 4.120 -0.418 -0.211 0.284 41 V C -0.910 174.660 176.094 -0.873 0.000 1.018 41 V CA -1.118 60.778 62.300 -0.673 0.000 0.841 41 V CB 1.261 32.815 31.823 -0.449 0.000 0.991 41 V HN 1.230 8.719 8.190 -0.969 0.119 0.437 42 G N 4.897 113.290 108.800 -0.679 0.000 2.509 42 G HA2 0.372 4.109 3.960 -0.373 0.000 0.328 42 G HA3 0.372 4.210 3.960 -0.204 0.000 0.328 42 G C -1.248 173.599 174.900 -0.089 0.000 1.194 42 G CA -1.819 43.058 45.100 -0.372 0.000 0.967 42 G HN 0.989 8.896 8.290 -0.440 0.119 0.488 43 N N -3.161 115.558 118.700 0.031 0.000 2.800 43 N HA -0.463 4.330 4.740 0.088 0.000 0.250 43 N C -1.361 174.180 175.510 0.051 0.000 1.078 43 N CA 0.876 53.956 53.050 0.050 0.000 0.804 43 N CB -0.362 38.132 38.487 0.012 0.000 1.135 43 N HN 0.161 8.598 8.380 0.095 0.000 0.565 44 V N 0.614 120.546 119.914 0.030 0.000 2.446 44 V HA -0.151 4.029 4.120 0.100 0.000 0.276 44 V C -1.889 174.261 176.094 0.094 0.000 1.030 44 V CA -0.022 62.307 62.300 0.047 0.000 1.033 44 V CB 0.639 32.440 31.823 -0.037 0.000 0.993 44 V HN -0.750 7.378 8.190 0.002 0.063 0.477 45 D N 8.627 129.105 120.400 0.130 0.000 2.388 45 D HA 0.075 4.857 4.640 0.236 0.000 0.254 45 D C -0.687 175.734 176.300 0.203 0.000 1.111 45 D CA -1.465 52.644 54.000 0.183 0.000 0.993 45 D CB 1.805 42.687 40.800 0.137 0.000 1.118 45 D HN 0.134 8.590 8.370 0.143 0.000 0.502 46 Y N -0.151 120.160 120.300 0.018 0.000 2.783 46 Y HA -0.305 4.249 4.550 0.008 0.000 0.359 46 Y C 0.128 176.036 175.900 0.012 0.000 1.220 46 Y CA 2.033 60.140 58.100 0.011 0.000 1.649 46 Y CB -1.789 36.675 38.460 0.006 0.000 1.273 46 Y HN 0.498 9.057 8.280 0.466 0.000 0.506 47 G N 3.113 111.958 108.800 0.075 0.000 3.751 47 G HA2 -0.178 3.806 3.960 0.041 0.000 0.216 47 G HA3 -0.178 3.813 3.960 0.052 0.000 0.216 47 G C -1.143 173.775 174.900 0.031 0.000 0.911 47 G CA 0.119 45.248 45.100 0.048 0.000 0.869 47 G HN -0.428 7.866 8.290 0.007 0.000 0.462 48 S N 2.847 118.582 115.700 0.059 0.000 2.545 48 S HA 0.271 4.809 4.470 0.113 0.000 0.275 48 S C -0.220 174.409 174.600 0.048 0.000 1.299 48 S CA 0.796 59.066 58.200 0.116 0.000 1.048 48 S CB 1.027 64.389 63.200 0.270 0.000 0.938 48 S HN -0.443 7.905 8.310 0.064 0.000 0.496 49 T N 1.020 115.610 114.554 0.061 0.000 2.937 49 T HA 0.342 4.680 4.350 -0.020 0.000 0.283 49 T C 0.486 175.201 174.700 0.025 0.000 1.012 49 T CA -2.802 59.309 62.100 0.018 0.000 0.997 49 T CB 2.582 71.460 68.868 0.017 0.000 1.136 49 T HN -0.424 7.877 8.240 0.101 0.000 0.551 50 A N 0.937 123.755 122.820 -0.003 0.000 1.858 50 A HA -0.205 4.101 4.320 -0.023 0.000 0.216 50 A C 2.480 180.077 177.584 0.022 0.000 1.190 50 A CA 3.195 55.227 52.037 -0.009 0.000 0.617 50 A CB -0.756 18.228 19.000 -0.026 0.000 0.827 50 A HN 0.591 8.732 8.150 -0.016 0.000 0.443 51 Q N -2.392 117.426 119.800 0.030 0.000 2.135 51 Q HA -0.362 4.004 4.340 0.043 0.000 0.204 51 Q C 2.222 178.275 176.000 0.088 0.000 0.981 51 Q CA 3.467 59.299 55.803 0.048 0.000 0.856 51 Q CB -0.598 28.162 28.738 0.037 0.000 0.902 51 Q HN 0.414 8.694 8.270 0.018 0.000 0.425 52 D N 0.281 120.744 120.400 0.106 0.000 2.144 52 D HA -0.209 4.528 4.640 0.161 0.000 0.199 52 D C 2.285 178.741 176.300 0.260 0.000 0.984 52 D CA 2.720 56.827 54.000 0.178 0.000 0.834 52 D CB -0.118 40.787 40.800 0.175 0.000 0.955 52 D HN -0.659 7.743 8.370 0.080 0.017 0.465 53 L N -0.749 120.582 121.223 0.180 0.000 2.044 53 L HA -0.374 4.011 4.340 0.076 0.000 0.205 53 L C 2.072 179.085 176.870 0.238 0.000 1.075 53 L CA 3.063 57.989 54.840 0.143 0.000 0.747 53 L CB -0.033 42.041 42.059 0.026 0.000 0.903 53 L HN -0.224 7.976 8.230 0.129 0.107 0.435 54 E N -0.913 119.371 120.200 0.141 0.000 2.051 54 E HA -0.469 3.943 4.350 0.104 0.000 0.192 54 E C 2.286 178.990 176.600 0.173 0.000 0.991 54 E CA 2.952 59.426 56.400 0.122 0.000 0.799 54 E CB -0.042 29.688 29.700 0.050 0.000 0.748 54 E HN 0.256 8.562 8.360 0.088 0.107 0.449 55 A N -2.170 120.742 122.820 0.153 0.000 1.908 55 A HA -0.312 4.071 4.320 0.106 0.000 0.218 55 A C 2.054 179.726 177.584 0.147 0.000 1.181 55 A CA 3.133 55.250 52.037 0.134 0.000 0.627 55 A CB -0.901 18.169 19.000 0.117 0.000 0.818 55 A HN 0.278 8.400 8.150 0.135 0.109 0.445 56 H N -0.598 118.530 119.070 0.097 0.000 2.387 56 H HA -0.260 4.306 4.556 0.016 0.000 0.299 56 H C 1.594 176.853 175.328 -0.114 0.000 1.090 56 H CA 3.277 59.325 56.048 -0.000 0.000 1.332 56 H CB 0.247 30.012 29.762 0.005 0.000 1.386 56 H HN -0.762 7.681 8.280 0.298 0.016 0.516 57 F N -4.411 115.643 119.950 0.174 0.000 2.512 57 F HA -0.025 4.625 4.527 0.206 0.000 0.296 57 F C 1.835 177.792 175.800 0.262 0.000 1.110 57 F CA 2.455 60.586 58.000 0.218 0.000 1.446 57 F CB 0.312 39.434 39.000 0.203 0.000 1.092 57 F HN -0.287 8.169 8.300 0.413 0.093 0.554 58 S N 0.953 116.835 115.700 0.304 0.000 2.453 58 S HA -0.089 4.753 4.470 0.327 -0.175 0.231 58 S C 2.522 177.196 174.600 0.123 0.000 1.005 58 S CA 1.830 60.167 58.200 0.229 0.000 0.949 58 S CB -0.680 62.608 63.200 0.147 0.000 0.774 58 S HN 0.192 8.493 8.310 0.249 0.158 0.510 59 S N 3.178 118.904 115.700 0.043 0.000 2.419 59 S HA -0.194 4.266 4.470 -0.017 0.000 0.235 59 S C 0.966 175.550 174.600 -0.028 0.000 1.019 59 S CA 2.924 61.106 58.200 -0.030 0.000 0.982 59 S CB -0.305 62.816 63.200 -0.131 0.000 0.789 59 S HN -0.256 8.056 8.310 0.018 0.009 0.490 60 C N -0.855 118.448 119.300 0.005 0.000 2.673 60 C HA 0.241 4.653 4.460 -0.080 0.000 0.274 60 C C -0.956 173.960 174.990 -0.123 0.000 1.276 60 C CA -0.146 58.836 59.018 -0.060 0.000 1.701 60 C CB 0.341 28.051 27.740 -0.050 0.000 1.836 60 C HN -0.364 7.752 8.230 0.079 0.162 0.596 61 G N -2.120 106.680 108.800 0.001 0.000 2.350 61 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.282 61 G HA3 -0.098 3.785 3.960 -0.129 0.000 0.282 61 G C -3.126 171.882 174.900 0.181 0.000 1.314 61 G CA -0.324 44.780 45.100 0.007 0.000 0.915 61 G HN -0.530 7.591 8.290 0.063 0.206 0.499 62 S N 1.146 116.964 115.700 0.197 0.000 2.438 62 S HA 0.314 4.890 4.470 0.176 0.000 0.293 62 S C -0.340 174.450 174.600 0.317 0.000 1.141 62 S CA -1.271 57.055 58.200 0.209 0.000 1.080 62 S CB 0.842 64.113 63.200 0.119 0.000 0.978 62 S HN -0.001 8.389 8.310 0.135 0.000 0.479 63 I N 7.419 128.116 120.570 0.211 0.000 2.441 63 I HA -0.132 4.037 4.170 -0.003 0.000 0.287 63 I C -0.625 175.496 176.117 0.007 0.000 1.049 63 I CA 0.680 62.002 61.300 0.038 0.000 1.381 63 I CB 0.695 38.645 38.000 -0.083 0.000 1.409 63 I HN 0.654 8.967 8.210 0.171 0.000 0.523 64 N N 8.609 127.290 118.700 -0.032 0.000 2.428 64 N HA 0.044 4.788 4.740 0.005 0.000 0.181 64 N C -0.366 175.114 175.510 -0.050 0.000 1.028 64 N CA 0.401 53.441 53.050 -0.016 0.000 0.877 64 N CB 2.446 40.939 38.487 0.011 0.000 1.064 64 N HN 0.764 8.976 8.380 -0.092 0.113 0.434 65 R N -2.793 117.648 120.500 -0.098 0.000 2.733 65 R HA 0.253 4.548 4.340 -0.075 0.000 0.272 65 R C -2.602 173.611 176.300 -0.145 0.000 1.029 65 R CA -0.738 55.305 56.100 -0.095 0.000 0.888 65 R CB 4.009 34.267 30.300 -0.069 0.000 1.251 65 R HN 0.224 8.297 8.270 -0.145 0.110 0.464 66 I N -2.600 117.899 120.570 -0.117 0.000 2.752 66 I HA 1.053 5.343 4.170 -0.154 -0.212 0.295 66 I C -1.661 174.409 176.117 -0.079 0.000 1.219 66 I CA -2.480 58.740 61.300 -0.132 0.000 1.030 66 I CB 4.480 42.383 38.000 -0.160 0.000 1.259 66 I HN 0.005 8.163 8.210 -0.088 0.000 0.423 67 T N 1.315 115.841 114.554 -0.047 0.000 2.841 67 T HA 0.425 4.749 4.350 -0.044 0.000 0.283 67 T C -1.287 173.395 174.700 -0.028 0.000 1.000 67 T CA -1.496 60.590 62.100 -0.023 0.000 0.977 67 T CB 2.321 71.195 68.868 0.009 0.000 0.979 67 T HN 0.905 9.007 8.240 -0.038 0.116 0.446 68 I N 4.159 124.692 120.570 -0.062 0.000 2.439 68 I HA 0.273 4.505 4.170 -0.096 -0.120 0.283 68 I C -0.915 175.119 176.117 -0.139 0.000 1.023 68 I CA -0.707 60.530 61.300 -0.105 0.000 1.100 68 I CB 1.291 39.214 38.000 -0.128 0.000 1.238 68 I HN 0.338 8.509 8.210 -0.065 0.000 0.445 69 L N 4.628 125.726 121.223 -0.208 0.000 2.349 69 L HA 0.703 4.933 4.340 -0.185 0.000 0.278 69 L C -1.350 175.202 176.870 -0.531 0.000 0.996 69 L CA -1.497 53.175 54.840 -0.281 0.000 0.825 69 L CB 2.274 44.240 42.059 -0.154 0.000 1.243 69 L HN 1.085 9.181 8.230 -0.224 0.000 0.412 70 C N 3.699 122.822 119.300 -0.295 0.000 2.417 70 C HA 0.887 5.359 4.460 -0.309 -0.198 0.324 70 C C -0.659 174.325 174.990 -0.011 0.000 1.240 70 C CA -2.206 56.706 59.018 -0.176 0.000 1.632 70 C CB 3.011 30.715 27.740 -0.061 0.000 2.241 70 C HN 0.690 8.815 8.230 -0.176 0.000 0.499 71 D N 3.019 123.442 120.400 0.038 0.000 2.481 71 D HA 0.203 4.936 4.640 0.156 0.000 0.244 71 D C -1.082 175.204 176.300 -0.024 0.000 1.057 71 D CA -0.588 53.457 54.000 0.075 0.000 0.848 71 D CB 2.582 43.429 40.800 0.079 0.000 1.388 71 D HN 0.464 8.848 8.370 0.024 0.000 0.475 72 K N 1.633 122.033 120.400 -0.000 0.000 2.447 72 K HA 0.220 4.636 4.320 -0.112 -0.163 0.205 72 K C 0.954 177.531 176.600 -0.038 0.000 1.059 72 K CA -0.393 55.861 56.287 -0.055 0.000 1.065 72 K CB 0.746 33.239 32.500 -0.012 0.000 0.885 72 K HN 0.366 8.687 8.250 0.119 0.000 0.545 73 F N -2.093 117.894 119.950 0.062 0.000 2.269 73 F HA -0.048 4.499 4.527 0.035 0.000 0.301 73 F C 0.933 176.763 175.800 0.050 0.000 1.082 73 F CA 1.656 59.687 58.000 0.050 0.000 1.360 73 F CB -0.838 38.197 39.000 0.057 0.000 1.041 73 F HN -0.236 7.993 8.300 -0.026 0.055 0.512 74 S N -1.287 114.233 115.700 -0.300 0.000 2.562 74 S HA 0.003 4.521 4.470 0.080 0.000 0.221 74 S C 0.850 175.442 174.600 -0.012 0.000 0.975 74 S CA 0.288 58.417 58.200 -0.117 0.000 0.918 74 S CB 0.556 63.595 63.200 -0.269 0.000 0.772 74 S HN -0.200 7.648 8.310 -0.721 0.029 0.531 75 G N -0.048 108.725 108.800 -0.045 0.000 2.792 75 G HA2 -0.346 3.563 3.960 -0.086 0.000 0.201 75 G HA3 -0.346 3.580 3.960 -0.057 0.000 0.201 75 G C -1.269 173.517 174.900 -0.190 0.000 1.322 75 G CA -0.020 45.029 45.100 -0.086 0.000 0.910 75 G HN -0.214 7.840 8.290 -0.072 0.193 0.535 76 H N 2.587 121.596 119.070 -0.102 0.000 2.489 76 H HA 0.432 4.905 4.556 -0.137 0.000 0.322 76 H C -1.963 173.267 175.328 -0.163 0.000 1.091 76 H CA -2.809 53.164 56.048 -0.124 0.000 1.291 76 H CB 1.120 30.829 29.762 -0.088 0.000 1.436 76 H HN -0.212 8.056 8.280 0.105 0.075 0.480 77 P HA 0.251 4.802 4.420 -0.115 -0.201 0.281 77 P C -1.049 176.219 177.300 -0.053 0.000 1.286 77 P CA -0.766 62.198 63.100 -0.227 0.000 0.772 77 P CB 0.403 31.638 31.700 -0.775 0.000 0.862 78 K N 4.049 124.501 120.400 0.087 0.000 2.123 78 K HA 0.281 4.697 4.320 0.161 0.000 0.259 78 K C -0.554 176.181 176.600 0.224 0.000 0.960 78 K CA -1.310 55.087 56.287 0.184 0.000 0.872 78 K CB 2.667 35.304 32.500 0.228 0.000 1.079 78 K HN 0.664 8.943 8.250 0.049 0.000 0.440 79 G N 0.098 109.029 108.800 0.217 0.000 2.513 79 G HA2 0.676 4.562 3.960 -0.124 0.000 0.317 79 G HA3 0.676 4.933 3.960 0.067 -0.257 0.317 79 G C -2.393 172.581 174.900 0.125 0.000 1.277 79 G CA -1.381 43.755 45.100 0.059 0.000 0.955 79 G HN 0.097 8.523 8.290 0.227 0.000 0.484 80 Y N -1.071 119.236 120.300 0.011 0.000 2.513 80 Y HA 0.779 5.332 4.550 -0.196 -0.121 0.340 80 Y C -2.959 172.901 175.900 -0.066 0.000 1.055 80 Y CA -2.320 55.735 58.100 -0.074 0.000 1.020 80 Y CB 2.343 40.839 38.460 0.061 0.000 1.301 80 Y HN -0.098 7.898 8.280 -0.474 0.000 0.453 81 A N -0.469 122.291 122.820 -0.099 0.000 2.539 81 A HA 0.718 5.162 4.320 0.028 -0.107 0.296 81 A C -2.855 174.628 177.584 -0.168 0.000 1.073 81 A CA -1.617 50.367 52.037 -0.087 0.000 0.700 81 A CB 4.074 22.966 19.000 -0.179 0.000 1.296 81 A HN 1.165 9.025 8.150 -0.296 0.113 0.405 82 Y N -1.007 119.201 120.300 -0.153 0.000 2.341 82 Y HA 0.732 5.372 4.550 -0.174 -0.194 0.338 82 Y C -0.956 174.767 175.900 -0.295 0.000 0.965 82 Y CA -1.879 56.120 58.100 -0.168 0.000 1.108 82 Y CB 2.974 41.401 38.460 -0.056 0.000 1.180 82 Y HN 0.538 8.803 8.280 0.168 0.116 0.458 83 I N 4.322 124.665 120.570 -0.378 0.000 2.307 83 I HA 0.204 4.090 4.170 -0.472 0.000 0.289 83 I C -0.875 174.911 176.117 -0.551 0.000 1.021 83 I CA -2.385 58.554 61.300 -0.603 0.000 1.224 83 I CB -0.724 36.617 38.000 -1.098 0.000 1.376 83 I HN 0.200 8.132 8.210 -0.463 0.000 0.470 84 E N 7.706 127.673 120.200 -0.388 0.000 2.146 84 E HA 0.205 4.493 4.350 -0.103 0.000 0.282 84 E C -1.023 175.405 176.600 -0.286 0.000 0.989 84 E CA -1.086 55.185 56.400 -0.215 0.000 0.799 84 E CB 1.271 30.925 29.700 -0.078 0.000 1.088 84 E HN 0.761 8.810 8.360 -0.332 0.112 0.397 85 F N 3.106 123.055 119.950 -0.000 0.000 2.410 85 F HA 0.224 4.897 4.527 0.010 -0.141 0.324 85 F C -0.261 175.546 175.800 0.012 0.000 1.093 85 F CA -0.365 57.641 58.000 0.009 0.000 1.028 85 F CB 2.202 41.214 39.000 0.020 0.000 1.309 85 F HN 0.657 8.954 8.300 0.197 0.121 0.499 86 A N -1.548 121.420 122.820 0.246 0.000 1.903 86 A HA 0.021 4.401 4.320 0.100 0.000 0.213 86 A C -0.329 177.321 177.584 0.111 0.000 1.185 86 A CA 1.744 53.861 52.037 0.133 0.000 0.628 86 A CB 0.714 19.774 19.000 0.099 0.000 0.830 86 A HN 0.729 9.061 8.150 0.302 0.000 0.446 87 E N -2.441 117.825 120.200 0.109 0.000 2.214 87 E HA 0.205 4.580 4.350 0.041 0.000 0.274 87 E C 0.286 176.903 176.600 0.028 0.000 0.977 87 E CA -1.443 54.983 56.400 0.043 0.000 0.827 87 E CB 1.316 31.017 29.700 0.001 0.000 1.130 87 E HN -0.634 7.815 8.360 0.147 0.000 0.394 88 R N 2.347 122.857 120.500 0.016 0.000 2.115 88 R HA -0.238 4.129 4.340 0.044 0.000 0.226 88 R C 0.724 177.002 176.300 -0.036 0.000 1.100 88 R CA 2.964 59.072 56.100 0.013 0.000 0.980 88 R CB -0.051 30.259 30.300 0.018 0.000 0.875 88 R HN 0.476 8.756 8.270 0.016 0.000 0.445 89 N N -2.703 115.965 118.700 -0.052 0.000 2.381 89 N HA -0.184 4.519 4.740 -0.063 0.000 0.182 89 N C 1.618 177.033 175.510 -0.157 0.000 1.025 89 N CA 2.511 55.514 53.050 -0.078 0.000 0.888 89 N CB -1.442 37.013 38.487 -0.054 0.000 0.965 89 N HN 0.340 8.682 8.380 -0.034 0.017 0.438 90 S N 0.631 116.179 115.700 -0.253 0.000 2.383 90 S HA -0.189 4.185 4.470 -0.421 -0.156 0.227 90 S C 1.905 176.089 174.600 -0.693 0.000 1.026 90 S CA 3.195 61.061 58.200 -0.555 0.000 0.981 90 S CB -0.183 62.529 63.200 -0.814 0.000 0.818 90 S HN -0.659 7.400 8.310 -0.201 0.131 0.472 91 V N -1.104 118.570 119.914 -0.401 0.000 2.358 91 V HA -0.456 3.577 4.120 -0.145 0.000 0.246 91 V C 0.844 176.893 176.094 -0.075 0.000 1.047 91 V CA 3.673 65.889 62.300 -0.140 0.000 1.035 91 V CB -0.378 31.483 31.823 0.062 0.000 0.658 91 V HN -0.660 7.264 8.190 -0.259 0.111 0.452 92 D N 0.517 120.869 120.400 -0.081 0.000 2.149 92 D HA -0.381 4.250 4.640 -0.015 0.000 0.198 92 D C 1.543 177.813 176.300 -0.050 0.000 0.990 92 D CA 3.760 57.733 54.000 -0.045 0.000 0.839 92 D CB 0.075 40.848 40.800 -0.045 0.000 0.948 92 D HN -0.588 7.662 8.370 -0.091 0.065 0.460 93 A N -1.725 121.036 122.820 -0.098 0.000 1.929 93 A HA -0.102 4.184 4.320 -0.058 0.000 0.216 93 A C 1.796 179.353 177.584 -0.044 0.000 1.176 93 A CA 2.329 54.315 52.037 -0.085 0.000 0.628 93 A CB -0.384 18.541 19.000 -0.126 0.000 0.816 93 A HN -0.523 7.430 8.150 -0.152 0.106 0.444 94 A N -1.125 121.680 122.820 -0.024 0.000 1.930 94 A HA -0.117 4.272 4.320 0.115 0.000 0.215 94 A C 2.104 179.790 177.584 0.169 0.000 1.176 94 A CA 2.197 54.328 52.037 0.156 0.000 0.632 94 A CB 0.286 19.547 19.000 0.434 0.000 0.819 94 A HN -0.367 7.613 8.150 -0.113 0.102 0.445 95 V N -4.539 115.444 119.914 0.116 0.000 2.688 95 V HA -0.359 3.841 4.120 0.133 0.000 0.256 95 V C 1.312 177.449 176.094 0.070 0.000 1.084 95 V CA 2.871 65.231 62.300 0.099 0.000 1.103 95 V CB -0.618 31.247 31.823 0.070 0.000 0.688 95 V HN 0.577 8.703 8.190 0.082 0.113 0.480 96 A N -1.030 121.817 122.820 0.046 0.000 2.216 96 A HA -0.162 4.175 4.320 0.028 0.000 0.214 96 A C 0.691 178.297 177.584 0.036 0.000 1.160 96 A CA 2.111 54.166 52.037 0.029 0.000 0.725 96 A CB -0.329 18.675 19.000 0.007 0.000 0.784 96 A HN -0.438 7.687 8.150 0.038 0.048 0.472 97 M N -2.232 117.401 119.600 0.054 0.000 2.431 97 M HA 0.093 4.599 4.480 0.042 0.000 0.237 97 M C 0.152 176.494 176.300 0.070 0.000 1.130 97 M CA -0.069 55.264 55.300 0.054 0.000 1.002 97 M CB 0.511 33.130 32.600 0.032 0.000 1.524 97 M HN -0.125 8.007 8.290 0.075 0.203 0.482 98 D N -1.275 119.171 120.400 0.078 0.000 2.370 98 D HA -0.227 4.536 4.640 0.086 -0.071 0.256 98 D C -0.690 175.650 176.300 0.066 0.000 1.197 98 D CA 1.722 55.769 54.000 0.079 0.000 0.922 98 D CB -1.626 39.224 40.800 0.083 0.000 0.911 98 D HN -0.325 7.934 8.370 0.078 0.158 0.517 99 E N -2.726 117.508 120.200 0.057 0.000 2.581 99 E HA 0.083 4.464 4.350 0.050 0.000 0.195 99 E C -0.350 176.277 176.600 0.044 0.000 0.936 99 E CA -0.175 56.254 56.400 0.048 0.000 1.387 99 E CB 2.239 31.964 29.700 0.041 0.000 1.424 99 E HN 0.054 8.260 8.360 0.060 0.189 0.742 100 T N -1.461 113.123 114.554 0.051 0.000 2.847 100 T HA 0.132 4.510 4.350 0.047 0.000 0.279 100 T C -1.479 173.258 174.700 0.062 0.000 0.984 100 T CA -1.018 61.116 62.100 0.057 0.000 0.988 100 T CB 1.518 70.431 68.868 0.074 0.000 1.040 100 T HN -0.231 7.913 8.240 0.055 0.128 0.528 101 V N 0.829 120.783 119.914 0.066 0.000 2.435 101 V HA 0.428 4.751 4.120 0.061 -0.166 0.290 101 V C -1.620 174.535 176.094 0.102 0.000 1.030 101 V CA -1.137 61.200 62.300 0.062 0.000 0.881 101 V CB 2.233 34.071 31.823 0.025 0.000 0.983 101 V HN 0.114 8.343 8.190 0.065 0.000 0.445 102 F N 9.452 129.347 119.950 -0.091 0.000 2.507 102 F HA 0.351 4.783 4.527 -0.158 0.000 0.328 102 F C -0.855 174.884 175.800 -0.103 0.000 1.136 102 F CA -1.330 56.577 58.000 -0.155 0.000 0.930 102 F CB 2.769 41.607 39.000 -0.270 0.000 1.166 102 F HN 1.058 9.343 8.300 0.148 0.103 0.436 103 R N 8.105 128.231 120.500 -0.623 0.000 3.627 103 R HA -0.444 3.643 4.340 -0.421 0.000 0.281 103 R C -0.730 175.458 176.300 -0.187 0.000 1.140 103 R CA 0.523 56.346 56.100 -0.461 0.000 0.761 103 R CB -1.373 28.593 30.300 -0.558 0.000 1.181 103 R HN 0.965 8.807 8.270 -0.714 0.000 0.472 104 G N -6.184 102.540 108.800 -0.127 0.000 2.141 104 G HA2 -0.305 3.622 3.960 -0.055 0.000 0.242 104 G HA3 -0.305 3.615 3.960 -0.066 0.000 0.242 104 G C -1.636 173.242 174.900 -0.036 0.000 0.982 104 G CA -0.197 44.864 45.100 -0.066 0.000 0.662 104 G HN 0.077 8.231 8.290 -0.148 0.048 0.527 105 R N -1.797 118.693 120.500 -0.015 0.000 2.725 105 R HA 0.386 4.816 4.340 -0.019 -0.101 0.277 105 R C -1.466 174.846 176.300 0.020 0.000 0.987 105 R CA -2.133 53.965 56.100 -0.003 0.000 0.901 105 R CB 2.496 32.796 30.300 -0.000 0.000 1.207 105 R HN -0.308 7.781 8.270 -0.014 0.173 0.463 106 T N 5.375 119.926 114.554 -0.005 0.000 2.779 106 T HA 0.339 4.895 4.350 0.031 -0.187 0.296 106 T C 0.163 174.869 174.700 0.009 0.000 0.938 106 T CA 1.209 63.314 62.100 0.008 0.000 1.119 106 T CB -0.114 68.752 68.868 -0.003 0.000 0.891 106 T HN 0.307 8.540 8.240 -0.031 -0.011 0.526 107 I N 0.830 121.421 120.570 0.035 0.000 3.062 107 I HA 0.387 4.564 4.170 0.013 0.000 0.316 107 I C -1.819 174.321 176.117 0.039 0.000 1.041 107 I CA -2.650 58.664 61.300 0.023 0.000 1.069 107 I CB 1.883 39.882 38.000 -0.002 0.000 1.300 107 I HN -0.255 7.985 8.210 0.050 0.000 0.518 108 K N 0.627 121.046 120.400 0.032 0.000 2.376 108 K HA 0.384 4.756 4.320 0.087 0.000 0.257 108 K C -1.888 174.740 176.600 0.045 0.000 0.939 108 K CA -1.642 54.690 56.287 0.075 0.000 0.809 108 K CB 2.438 35.029 32.500 0.151 0.000 1.121 108 K HN -0.243 7.999 8.250 -0.013 0.000 0.425 109 V N 6.843 126.813 119.914 0.094 0.000 2.443 109 V HA 0.919 5.351 4.120 0.025 -0.296 0.293 109 V C -1.289 174.881 176.094 0.127 0.000 1.021 109 V CA -1.181 61.182 62.300 0.106 0.000 0.848 109 V CB 1.907 33.855 31.823 0.207 0.000 0.998 109 V HN 0.388 8.640 8.190 0.104 0.000 0.424 110 L N 3.909 125.217 121.223 0.142 0.000 2.422 110 L HA 0.737 5.138 4.340 0.103 0.000 0.264 110 L C -2.843 174.088 176.870 0.102 0.000 0.984 110 L CA -3.365 51.548 54.840 0.122 0.000 0.819 110 L CB 3.101 45.228 42.059 0.113 0.000 1.330 110 L HN 0.792 9.104 8.230 0.137 0.000 0.410 111 P HA 0.146 4.759 4.420 0.110 -0.127 0.271 111 P C -1.289 176.075 177.300 0.106 0.000 1.216 111 P CA -0.830 62.327 63.100 0.095 0.000 0.776 111 P CB 0.508 32.254 31.700 0.077 0.000 0.881 112 K N 4.032 124.521 120.400 0.148 0.000 2.249 112 K HA 0.024 4.450 4.320 0.178 0.000 0.280 112 K C -0.673 175.995 176.600 0.112 0.000 1.033 112 K CA -0.335 56.063 56.287 0.184 0.000 0.946 112 K CB 0.996 33.689 32.500 0.322 0.000 1.005 112 K HN 0.495 8.711 8.250 0.156 0.127 0.469 113 R N 2.717 123.266 120.500 0.081 0.000 2.828 113 R HA 0.259 4.629 4.340 0.051 0.000 0.264 113 R C -1.222 175.099 176.300 0.035 0.000 1.022 113 R CA -1.149 54.981 56.100 0.050 0.000 1.021 113 R CB 2.660 32.980 30.300 0.035 0.000 1.163 113 R HN 0.141 8.461 8.270 0.084 0.000 0.494 114 T N 1.223 115.790 114.554 0.021 0.000 2.753 114 T HA 0.003 4.354 4.350 0.001 0.000 0.297 114 T C -0.379 174.323 174.700 0.003 0.000 0.981 114 T CA -1.457 60.647 62.100 0.007 0.000 0.956 114 T CB -0.195 68.675 68.868 0.004 0.000 0.936 114 T HN 0.093 8.347 8.240 0.022 0.000 0.463 115 N N 9.396 128.095 118.700 -0.002 0.000 2.549 115 N HA 0.030 4.771 4.740 0.002 0.000 0.267 115 N C -0.448 175.061 175.510 -0.002 0.000 1.182 115 N CA 0.655 53.704 53.050 -0.001 0.000 1.019 115 N CB -0.458 38.028 38.487 -0.002 0.000 1.380 115 N HN 0.555 8.931 8.380 -0.008 0.000 0.505 116 M N 2.045 121.646 119.600 0.000 0.000 2.724 116 M HA 0.412 4.892 4.480 0.000 0.000 0.231 116 M C -2.051 174.251 176.300 0.003 0.000 1.568 116 M CA 1.021 56.322 55.300 0.001 0.000 1.153 116 M CB -1.610 30.990 32.600 -0.000 0.000 1.345 116 M HN -0.294 7.970 8.290 0.002 0.027 0.555 117 P HA 0.149 4.571 4.420 0.003 0.000 0.244 117 P C -0.206 177.096 177.300 0.003 0.000 1.632 117 P CA -0.204 62.898 63.100 0.004 0.000 0.944 117 P CB -0.479 31.223 31.700 0.004 0.000 1.569 118 G N 0.400 109.203 108.800 0.003 0.000 3.562 118 G HA2 -0.039 3.923 3.960 0.003 0.000 0.279 118 G HA3 -0.039 3.923 3.960 0.003 0.000 0.279 118 G C -0.949 173.953 174.900 0.003 0.000 1.314 118 G CA -0.540 44.562 45.100 0.003 0.000 1.189 118 G HN 0.103 8.278 8.290 0.004 0.117 0.562 119 I N -1.488 119.084 120.570 0.003 0.000 8.032 119 I HA -0.434 3.738 4.170 0.003 0.000 0.126 119 I C -0.226 175.893 176.117 0.004 0.000 1.845 119 I CA -0.141 61.161 61.300 0.003 0.000 2.048 119 I CB -0.237 37.764 38.000 0.002 0.000 3.748 119 I HN -0.926 7.169 8.210 0.003 0.116 0.173 120 S N 5.893 121.596 115.700 0.004 0.000 2.458 120 S HA 0.005 4.479 4.470 0.006 0.000 0.223 120 S C 0.232 174.835 174.600 0.004 0.000 1.019 120 S CA 0.581 58.784 58.200 0.005 0.000 0.937 120 S CB 0.418 63.621 63.200 0.006 0.000 0.788 120 S HN 0.186 8.498 8.310 0.004 0.000 0.511 121 S N -0.964 114.738 115.700 0.003 0.000 3.756 121 S HA -0.189 4.282 4.470 0.002 0.000 0.640 121 S C -1.305 173.296 174.600 0.002 0.000 2.059 121 S CA 0.612 58.813 58.200 0.002 0.000 2.224 121 S CB -0.117 63.084 63.200 0.002 0.000 0.327 121 S HN -0.461 7.823 8.310 0.003 0.028 1.789 122 T N -0.599 113.956 114.554 0.002 0.000 2.811 122 T HA 0.099 4.450 4.350 0.002 0.000 0.309 122 T C -1.062 173.639 174.700 0.001 0.000 1.005 122 T CA -0.323 61.778 62.100 0.002 0.000 0.955 122 T CB 0.136 69.005 68.868 0.001 0.000 0.970 122 T HN -0.113 8.128 8.240 0.001 0.000 0.496 123 D N 6.232 126.633 120.400 0.002 0.000 2.352 123 D HA -0.041 4.599 4.640 0.001 0.000 0.245 123 D C -0.360 175.940 176.300 0.001 0.000 1.224 123 D CA 0.157 54.158 54.000 0.001 0.000 0.879 123 D CB 0.866 41.668 40.800 0.002 0.000 1.057 123 D HN 0.186 8.557 8.370 0.002 0.000 0.491 124 R N 0.000 120.500 120.500 0.000 0.000 2.786 124 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 124 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 124 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 124 R HN 0.000 8.270 8.270 -0.000 0.000 0.535