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 1ewi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGQLSEGAI AAIMQKGDTN IKPILQVINI RPITTGNSPP RYRLLMSDGL DATA SEQUENCE NTLSSFMLAT QLNPLVEEEQ LSSNCVCQIH RFIVNTLKDG RRVVILMELE DATA SEQUENCE VLKSAEAVGV KIGN 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 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 V N 1.811 121.728 119.914 0.005 0.000 3.999 2 V HA 0.359 4.482 4.120 0.005 0.000 0.256 2 V C -1.445 174.653 176.094 0.006 0.000 0.895 2 V CA 0.484 62.788 62.300 0.005 0.000 1.233 2 V CB 0.494 32.320 31.823 0.005 0.000 0.783 2 V HN 0.240 8.433 8.190 0.006 0.000 0.493 3 G N 4.442 113.247 108.800 0.007 0.000 3.110 3 G HA2 0.048 4.013 3.960 0.008 0.000 0.207 3 G HA3 0.048 4.014 3.960 0.009 0.000 0.207 3 G C -0.710 174.196 174.900 0.009 0.000 1.841 3 G CA 0.003 45.108 45.100 0.008 0.000 0.751 3 G HN -0.103 8.191 8.290 0.007 0.000 0.771 4 Q N -1.262 118.544 119.800 0.010 0.000 2.436 4 Q HA -0.386 3.961 4.340 0.012 0.000 0.264 4 Q C -1.198 174.808 176.000 0.010 0.000 1.093 4 Q CA -0.211 55.598 55.803 0.010 0.000 0.994 4 Q CB -0.188 28.555 28.738 0.008 0.000 1.434 4 Q HN 0.063 8.339 8.270 0.010 0.000 0.520 5 L N -0.985 120.245 121.223 0.011 0.000 2.980 5 L HA -0.221 4.124 4.340 0.009 0.000 0.297 5 L C -0.689 176.187 176.870 0.010 0.000 1.024 5 L CA 1.543 56.389 54.840 0.010 0.000 1.118 5 L CB -0.322 41.744 42.059 0.011 0.000 1.559 5 L HN -0.212 7.978 8.230 0.011 0.046 0.427 6 S N 3.308 119.013 115.700 0.009 0.000 2.619 6 S HA -0.005 4.471 4.470 0.010 0.000 0.238 6 S C 0.827 175.431 174.600 0.007 0.000 1.068 6 S CA -0.246 57.959 58.200 0.009 0.000 0.926 6 S CB 0.321 63.526 63.200 0.008 0.000 0.864 6 S HN -0.415 7.899 8.310 0.008 0.000 0.493 7 E N 0.763 120.967 120.200 0.006 0.000 2.452 7 E HA 0.028 4.381 4.350 0.004 0.000 0.293 7 E C -0.165 176.438 176.600 0.004 0.000 1.535 7 E CA -0.671 55.732 56.400 0.005 0.000 1.816 7 E CB -2.106 27.596 29.700 0.004 0.000 1.494 7 E HN 0.181 8.545 8.360 0.006 0.000 0.464 8 G N -1.313 107.490 108.800 0.005 0.000 3.897 8 G HA2 -0.189 3.773 3.960 0.003 0.000 0.207 8 G HA3 -0.189 3.774 3.960 0.004 0.000 0.207 8 G C -0.994 173.909 174.900 0.005 0.000 0.872 8 G CA 1.076 46.178 45.100 0.004 0.000 0.872 8 G HN -0.089 8.100 8.290 0.005 0.104 0.442 9 A N 1.539 124.363 122.820 0.007 0.000 1.825 9 A HA -0.306 4.019 4.320 0.008 0.000 0.214 9 A C 0.886 178.474 177.584 0.006 0.000 1.206 9 A CA 2.404 54.446 52.037 0.008 0.000 0.609 9 A CB -0.186 18.820 19.000 0.011 0.000 0.851 9 A HN -0.289 7.865 8.150 0.007 0.000 0.445 10 I N -0.477 120.097 120.570 0.006 0.000 2.113 10 I HA -0.556 3.617 4.170 0.005 0.000 0.242 10 I C 1.009 177.127 176.117 0.001 0.000 1.064 10 I CA 2.698 64.001 61.300 0.005 0.000 1.320 10 I CB -0.288 37.716 38.000 0.007 0.000 1.028 10 I HN -0.420 7.794 8.210 0.008 0.000 0.406 11 A N -2.559 120.262 122.820 0.001 0.000 2.015 11 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 11 A C 1.532 179.115 177.584 -0.002 0.000 1.163 11 A CA 2.822 54.859 52.037 -0.000 0.000 0.646 11 A CB -1.237 17.764 19.000 0.001 0.000 0.806 11 A HN 0.365 8.516 8.150 0.003 0.000 0.448 12 A N -3.127 119.692 122.820 -0.000 0.000 2.169 12 A HA -0.056 4.264 4.320 -0.001 0.000 0.212 12 A C 1.062 178.644 177.584 -0.003 0.000 1.153 12 A CA 1.817 53.854 52.037 -0.001 0.000 0.756 12 A CB -0.479 18.522 19.000 0.002 0.000 0.813 12 A HN -0.634 7.284 8.150 0.001 0.233 0.471 13 I N -2.792 117.774 120.570 -0.007 0.000 2.429 13 I HA -0.265 3.898 4.170 -0.012 0.000 0.247 13 I C 1.710 177.811 176.117 -0.027 0.000 1.099 13 I CA 2.570 63.859 61.300 -0.017 0.000 1.422 13 I CB 0.253 38.238 38.000 -0.025 0.000 1.112 13 I HN -0.264 7.749 8.210 -0.006 0.194 0.430 14 M N -2.968 116.618 119.600 -0.024 0.000 2.447 14 M HA -0.238 4.218 4.480 -0.039 0.000 0.264 14 M C 2.176 178.467 176.300 -0.014 0.000 1.095 14 M CA 3.012 58.297 55.300 -0.025 0.000 1.125 14 M CB 0.296 32.885 32.600 -0.018 0.000 1.389 14 M HN -0.596 7.684 8.290 -0.017 0.000 0.459 15 Q N -1.471 118.324 119.800 -0.009 0.000 2.259 15 Q HA -0.135 4.202 4.340 -0.005 0.000 0.201 15 Q C 1.207 177.204 176.000 -0.004 0.000 0.938 15 Q CA 2.327 58.127 55.803 -0.005 0.000 0.872 15 Q CB 0.348 29.084 28.738 -0.003 0.000 0.971 15 Q HN -0.379 7.764 8.270 -0.009 0.122 0.494 16 K N -1.257 119.140 120.400 -0.004 0.000 2.574 16 K HA -0.072 4.247 4.320 -0.002 0.000 0.193 16 K C 0.000 176.599 176.600 -0.001 0.000 1.035 16 K CA 0.470 56.755 56.287 -0.002 0.000 0.982 16 K CB -0.135 32.364 32.500 -0.001 0.000 0.795 16 K HN -0.559 7.566 8.250 -0.005 0.122 0.491 17 G N -4.123 104.676 108.800 -0.003 0.000 2.159 17 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.256 17 G HA3 -0.357 3.605 3.960 0.004 0.000 0.256 17 G C -0.571 174.336 174.900 0.011 0.000 0.977 17 G CA -0.110 44.991 45.100 0.002 0.000 0.652 17 G HN -0.260 7.938 8.290 -0.006 0.089 0.531 18 D N -1.427 118.976 120.400 0.006 0.000 2.739 18 D HA -0.339 4.330 4.640 0.012 -0.023 0.240 18 D C -0.332 175.995 176.300 0.044 0.000 1.114 18 D CA 1.084 55.100 54.000 0.028 0.000 0.695 18 D CB -0.538 40.288 40.800 0.044 0.000 1.078 18 D HN -0.349 7.959 8.370 -0.002 0.061 0.434 19 T N 0.264 114.826 114.554 0.013 0.000 3.843 19 T HA -0.046 4.297 4.350 -0.012 0.000 0.227 19 T C 0.159 174.845 174.700 -0.022 0.000 1.043 19 T CA 0.016 62.112 62.100 -0.007 0.000 1.012 19 T CB -1.999 66.862 68.868 -0.011 0.000 1.279 19 T HN 0.267 8.511 8.240 0.007 0.000 0.730 20 N N 0.781 119.466 118.700 -0.024 0.000 2.771 20 N HA -0.461 4.240 4.740 -0.065 0.000 0.249 20 N C -2.099 173.408 175.510 -0.005 0.000 1.069 20 N CA 1.553 54.572 53.050 -0.051 0.000 0.688 20 N CB -0.412 38.013 38.487 -0.103 0.000 0.928 20 N HN -0.071 8.237 8.380 0.004 0.074 0.551 21 I N -3.337 117.243 120.570 0.016 0.000 2.914 21 I HA -0.003 4.182 4.170 0.024 0.000 0.303 21 I C -2.454 173.677 176.117 0.023 0.000 1.553 21 I CA -0.346 60.965 61.300 0.019 0.000 0.799 21 I CB -0.150 37.856 38.000 0.010 0.000 2.056 21 I HN -0.496 7.729 8.210 0.024 0.000 0.613 22 K N 3.139 123.562 120.400 0.038 0.000 3.301 22 K HA 0.440 4.771 4.320 0.018 0.000 0.170 22 K C -2.700 173.930 176.600 0.049 0.000 1.061 22 K CA -2.966 53.340 56.287 0.031 0.000 0.807 22 K CB 1.498 34.008 32.500 0.016 0.000 0.889 22 K HN 0.159 8.442 8.250 0.054 0.000 0.564 23 P HA 0.182 4.638 4.420 0.060 0.000 0.226 23 P C -2.013 175.311 177.300 0.040 0.000 1.758 23 P CA -0.311 62.818 63.100 0.048 0.000 0.896 23 P CB -1.375 30.349 31.700 0.042 0.000 1.784 24 I N -5.151 115.444 120.570 0.041 0.000 3.251 24 I HA 0.152 4.344 4.170 0.035 0.000 0.319 24 I C -1.968 174.179 176.117 0.050 0.000 1.488 24 I CA -0.745 60.578 61.300 0.038 0.000 0.899 24 I CB 1.438 39.455 38.000 0.029 0.000 1.621 24 I HN -0.427 7.703 8.210 0.045 0.107 0.629 25 L N 4.840 126.101 121.223 0.063 0.000 2.387 25 L HA 0.358 4.761 4.340 0.105 0.000 0.267 25 L C -1.222 175.696 176.870 0.080 0.000 1.197 25 L CA -1.578 53.317 54.840 0.092 0.000 1.070 25 L CB -2.073 40.053 42.059 0.111 0.000 1.349 25 L HN -0.625 7.642 8.230 0.062 0.000 0.422 26 Q N 3.327 123.164 119.800 0.061 0.000 2.241 26 Q HA 0.709 5.305 4.340 0.046 -0.228 0.262 26 Q C -0.683 175.337 176.000 0.032 0.000 1.014 26 Q CA -2.875 52.953 55.803 0.043 0.000 0.885 26 Q CB 2.538 31.293 28.738 0.029 0.000 1.311 26 Q HN -0.029 8.247 8.270 0.058 0.029 0.461 27 V N -2.700 117.226 119.914 0.020 0.000 2.389 27 V HA 0.216 4.332 4.120 -0.008 0.000 0.264 27 V C -0.907 175.181 176.094 -0.011 0.000 1.049 27 V CA -0.318 61.982 62.300 0.000 0.000 0.932 27 V CB -0.292 31.532 31.823 0.001 0.000 1.011 27 V HN -0.342 7.862 8.190 0.023 0.000 0.475 28 I N 8.035 128.592 120.570 -0.022 0.000 3.939 28 I HA 0.155 4.316 4.170 -0.016 0.000 0.313 28 I C -1.143 174.952 176.117 -0.037 0.000 1.274 28 I CA -1.133 60.153 61.300 -0.024 0.000 1.301 28 I CB 1.768 39.755 38.000 -0.021 0.000 1.105 28 I HN 0.149 8.341 8.210 -0.030 0.000 0.427 29 N N -2.323 116.345 118.700 -0.054 0.000 2.853 29 N HA 0.269 4.975 4.740 -0.057 0.000 0.258 29 N C -2.346 173.109 175.510 -0.092 0.000 1.444 29 N CA -0.692 52.318 53.050 -0.067 0.000 0.837 29 N CB 4.012 42.456 38.487 -0.070 0.000 1.489 29 N HN -0.673 7.671 8.380 -0.059 0.000 0.529 30 I N -1.448 119.057 120.570 -0.107 0.000 2.913 30 I HA 0.218 4.284 4.170 -0.172 0.000 0.302 30 I C -2.140 173.874 176.117 -0.172 0.000 1.246 30 I CA -0.917 60.288 61.300 -0.157 0.000 1.010 30 I CB 3.580 41.482 38.000 -0.162 0.000 1.259 30 I HN 0.089 8.243 8.210 -0.094 0.000 0.434 31 R N 5.718 126.080 120.500 -0.231 0.000 2.680 31 R HA 0.488 4.737 4.340 -0.150 0.000 0.278 31 R C -2.991 173.156 176.300 -0.256 0.000 1.582 31 R CA -3.582 52.404 56.100 -0.191 0.000 1.177 31 R CB 2.300 32.516 30.300 -0.140 0.000 1.232 31 R HN 0.210 8.304 8.270 -0.295 0.000 0.528 32 P HA 0.113 4.277 4.420 -0.427 0.000 0.282 32 P C -1.104 176.169 177.300 -0.045 0.000 1.262 32 P CA -0.614 62.352 63.100 -0.223 0.000 0.773 32 P CB 0.750 32.371 31.700 -0.131 0.000 0.879 33 I N 7.068 127.664 120.570 0.043 0.000 2.448 33 I HA 0.192 4.372 4.170 0.017 0.000 0.284 33 I C -1.066 175.095 176.117 0.074 0.000 1.135 33 I CA -0.556 60.773 61.300 0.047 0.000 1.207 33 I CB -0.893 37.136 38.000 0.048 0.000 1.548 33 I HN 0.235 8.518 8.210 0.120 0.000 0.543 34 T N 2.833 117.425 114.554 0.063 0.000 3.288 34 T HA 0.253 4.636 4.350 0.055 0.000 0.293 34 T C -0.018 174.702 174.700 0.034 0.000 1.008 34 T CA -1.700 60.435 62.100 0.058 0.000 0.929 34 T CB 0.064 68.979 68.868 0.078 0.000 1.152 34 T HN -0.175 8.093 8.240 0.048 0.000 0.517 35 T N -0.683 113.885 114.554 0.024 0.000 2.813 35 T HA 0.093 4.452 4.350 0.014 0.000 0.297 35 T C 0.394 175.102 174.700 0.013 0.000 1.036 35 T CA -0.835 61.273 62.100 0.015 0.000 1.044 35 T CB 1.043 69.916 68.868 0.008 0.000 0.993 35 T HN -0.683 7.513 8.240 0.024 0.059 0.535 36 G N -1.946 106.860 108.800 0.010 0.000 2.544 36 G HA2 -0.183 3.783 3.960 0.009 0.000 0.242 36 G HA3 -0.183 3.781 3.960 0.007 0.000 0.242 36 G C -0.346 174.558 174.900 0.007 0.000 1.247 36 G CA -0.562 44.542 45.100 0.008 0.000 0.840 36 G HN 0.159 8.454 8.290 0.008 0.000 0.578 37 N N -0.340 118.364 118.700 0.007 0.000 2.783 37 N HA -0.372 4.371 4.740 0.006 0.000 0.247 37 N C -1.869 173.645 175.510 0.007 0.000 1.089 37 N CA 0.887 53.940 53.050 0.006 0.000 0.690 37 N CB -0.214 38.275 38.487 0.004 0.000 0.991 37 N HN 0.332 8.716 8.380 0.007 0.000 0.552 38 S N -1.983 113.723 115.700 0.010 0.000 2.565 38 S HA 0.316 4.792 4.470 0.010 0.000 0.274 38 S C -2.843 171.766 174.600 0.015 0.000 1.144 38 S CA -0.955 57.252 58.200 0.012 0.000 0.849 38 S CB 2.652 65.859 63.200 0.012 0.000 1.103 38 S HN -0.274 8.042 8.310 0.010 0.000 0.455 39 P HA 0.286 4.715 4.420 0.016 0.000 0.276 39 P C -2.249 175.068 177.300 0.029 0.000 1.252 39 P CA -1.608 61.504 63.100 0.019 0.000 0.802 39 P CB -0.360 31.351 31.700 0.018 0.000 1.035 40 P HA 0.190 4.784 4.420 0.053 -0.142 0.279 40 P C -1.187 176.149 177.300 0.060 0.000 1.318 40 P CA -0.507 62.617 63.100 0.040 0.000 0.819 40 P CB 0.459 32.168 31.700 0.015 0.000 0.927 41 R N 3.504 124.066 120.500 0.104 0.000 2.867 41 R HA 0.334 4.738 4.340 0.108 0.000 0.268 41 R C -1.698 174.769 176.300 0.278 0.000 1.014 41 R CA -1.092 55.086 56.100 0.130 0.000 0.946 41 R CB 4.637 34.983 30.300 0.076 0.000 1.208 41 R HN 0.077 8.310 8.270 0.114 0.105 0.477 42 Y N 0.788 121.084 120.300 -0.007 0.000 2.544 42 Y HA 0.238 4.780 4.550 -0.013 0.000 0.347 42 Y C -1.657 174.230 175.900 -0.021 0.000 1.089 42 Y CA -0.533 57.561 58.100 -0.011 0.000 1.230 42 Y CB 0.718 39.176 38.460 -0.004 0.000 1.101 42 Y HN 0.436 8.839 8.280 0.206 0.000 0.641 43 R N 3.190 123.648 120.500 -0.069 0.000 2.221 43 R HA 0.215 4.518 4.340 -0.062 0.000 0.327 43 R C -2.320 173.874 176.300 -0.176 0.000 1.033 43 R CA -1.261 54.781 56.100 -0.097 0.000 0.887 43 R CB 1.322 31.572 30.300 -0.083 0.000 1.057 43 R HN -0.128 8.093 8.270 -0.081 0.000 0.455 44 L N 2.831 123.952 121.223 -0.169 0.000 2.313 44 L HA 0.360 4.658 4.340 -0.199 -0.078 0.268 44 L C -1.908 174.841 176.870 -0.201 0.000 1.010 44 L CA -1.662 53.069 54.840 -0.182 0.000 0.814 44 L CB 3.385 45.363 42.059 -0.136 0.000 1.304 44 L HN 0.229 8.374 8.230 -0.142 0.000 0.441 45 L N 1.229 122.350 121.223 -0.170 0.000 2.276 45 L HA 0.343 4.546 4.340 -0.228 0.000 0.286 45 L C -1.674 175.106 176.870 -0.150 0.000 1.024 45 L CA -0.747 53.988 54.840 -0.175 0.000 0.826 45 L CB 1.376 43.361 42.059 -0.122 0.000 1.211 45 L HN 0.011 8.046 8.230 -0.143 0.110 0.422 46 M N 4.687 124.164 119.600 -0.206 0.000 2.472 46 M HA 0.633 5.237 4.480 -0.036 -0.146 0.331 46 M C -0.834 175.457 176.300 -0.014 0.000 1.170 46 M CA -0.954 54.299 55.300 -0.078 0.000 1.009 46 M CB 2.473 35.065 32.600 -0.013 0.000 1.672 46 M HN 0.306 8.473 8.290 -0.344 -0.083 0.453 47 S N -0.908 114.810 115.700 0.031 0.000 2.671 47 S HA 0.413 4.914 4.470 0.051 0.000 0.277 47 S C -1.833 172.795 174.600 0.046 0.000 1.165 47 S CA -1.881 56.341 58.200 0.036 0.000 0.822 47 S CB 2.014 65.218 63.200 0.007 0.000 1.150 47 S HN -0.004 8.460 8.310 0.035 -0.133 0.479 48 D N 0.851 121.273 120.400 0.036 0.000 2.498 48 D HA 0.568 5.490 4.640 0.035 -0.261 0.223 48 D C 0.299 176.611 176.300 0.020 0.000 1.125 48 D CA -0.323 53.696 54.000 0.031 0.000 0.835 48 D CB 2.764 43.582 40.800 0.029 0.000 1.086 48 D HN 0.050 8.439 8.370 0.031 0.000 0.510 49 G N -1.340 107.469 108.800 0.015 0.000 2.157 49 G HA2 -0.210 3.754 3.960 0.007 0.000 0.114 49 G HA3 -0.210 3.756 3.960 0.010 0.000 0.114 49 G C -1.681 173.224 174.900 0.007 0.000 1.041 49 G CA 0.190 45.296 45.100 0.010 0.000 0.714 49 G HN -0.276 8.024 8.290 0.016 0.000 0.492 50 L N -2.863 118.365 121.223 0.007 0.000 1.238 50 L HA 0.025 4.367 4.340 0.003 0.000 0.075 50 L C -2.107 174.767 176.870 0.006 0.000 1.460 50 L CA 1.499 56.342 54.840 0.005 0.000 1.156 50 L CB 1.536 43.599 42.059 0.006 0.000 2.371 50 L HN -0.591 7.644 8.230 0.010 0.000 0.453 51 N N -0.095 118.611 118.700 0.010 0.000 2.446 51 N HA 0.239 4.984 4.740 0.007 0.000 0.265 51 N C -1.611 173.911 175.510 0.020 0.000 0.975 51 N CA -0.444 52.613 53.050 0.012 0.000 0.928 51 N CB 0.913 39.409 38.487 0.014 0.000 1.160 51 N HN -0.194 8.194 8.380 0.013 0.000 0.495 52 T N 1.610 116.171 114.554 0.011 0.000 2.897 52 T HA 0.215 4.664 4.350 0.022 -0.086 0.278 52 T C -0.719 173.986 174.700 0.008 0.000 0.981 52 T CA -0.408 61.695 62.100 0.005 0.000 0.973 52 T CB 1.220 70.074 68.868 -0.023 0.000 1.092 52 T HN 0.150 8.391 8.240 0.003 0.000 0.543 53 L N 0.789 121.994 121.223 -0.030 0.000 3.099 53 L HA 0.371 4.707 4.340 -0.007 0.000 0.165 53 L C -0.737 175.989 176.870 -0.241 0.000 1.151 53 L CA 0.483 55.290 54.840 -0.056 0.000 0.878 53 L CB 1.536 43.693 42.059 0.163 0.000 1.615 53 L HN 0.272 8.461 8.230 -0.069 0.000 0.545 54 S N -2.078 113.311 115.700 -0.519 0.000 3.867 54 S HA -0.302 3.995 4.470 -0.556 -0.161 0.334 54 S C -0.918 173.407 174.600 -0.458 0.000 1.069 54 S CA 0.832 58.743 58.200 -0.482 0.000 0.977 54 S CB -0.683 62.369 63.200 -0.247 0.000 0.889 54 S HN 0.093 7.978 8.310 -0.708 0.000 0.484 55 S N -2.893 112.393 115.700 -0.689 0.000 2.589 55 S HA -0.033 4.342 4.470 -0.158 0.000 0.235 55 S C -1.646 172.889 174.600 -0.109 0.000 1.051 55 S CA 0.605 58.660 58.200 -0.241 0.000 0.978 55 S CB 0.648 63.856 63.200 0.013 0.000 0.929 55 S HN -0.440 7.032 8.310 -1.397 0.000 0.523 56 F N -2.413 117.521 119.950 -0.028 0.000 2.291 56 F HA 0.509 5.227 4.527 0.016 -0.182 0.368 56 F C -0.871 174.944 175.800 0.025 0.000 1.085 56 F CA -3.106 54.893 58.000 -0.003 0.000 1.165 56 F CB -0.906 38.072 39.000 -0.038 0.000 1.429 56 F HN -0.530 6.614 8.300 -1.928 0.000 0.503 57 M N 3.256 122.905 119.600 0.081 0.000 3.432 57 M HA 0.229 4.771 4.480 0.103 0.000 0.390 57 M C -2.527 173.836 176.300 0.106 0.000 1.811 57 M CA -0.327 55.016 55.300 0.071 0.000 0.536 57 M CB 1.754 34.347 32.600 -0.011 0.000 1.681 57 M HN 0.120 8.463 8.290 0.089 0.000 0.462 58 L N -0.079 121.217 121.223 0.123 0.000 2.613 58 L HA 0.218 4.618 4.340 0.100 0.000 0.275 58 L C -1.362 175.565 176.870 0.095 0.000 1.453 58 L CA -0.168 54.733 54.840 0.102 0.000 0.725 58 L CB 0.361 42.474 42.059 0.090 0.000 1.013 58 L HN -0.196 8.213 8.230 0.146 -0.091 0.520 59 A N -0.161 122.717 122.820 0.096 0.000 3.936 59 A HA 0.223 4.587 4.320 0.074 0.000 0.160 59 A C 0.469 178.084 177.584 0.052 0.000 1.286 59 A CA -0.760 51.325 52.037 0.080 0.000 1.236 59 A CB 1.597 20.655 19.000 0.097 0.000 1.604 59 A HN -0.588 7.627 8.150 0.108 0.000 0.674 60 T N 0.723 115.305 114.554 0.046 0.000 3.272 60 T HA -0.019 4.337 4.350 0.011 0.000 0.250 60 T C 1.300 176.011 174.700 0.019 0.000 1.082 60 T CA 1.492 63.605 62.100 0.022 0.000 0.968 60 T CB -0.335 68.544 68.868 0.020 0.000 1.015 60 T HN 0.390 8.663 8.240 0.055 0.000 0.563 61 Q N 1.333 121.158 119.800 0.042 0.000 2.508 61 Q HA -0.174 4.201 4.340 0.059 0.000 0.214 61 Q C 0.544 176.523 176.000 -0.035 0.000 0.979 61 Q CA 2.258 58.096 55.803 0.058 0.000 0.911 61 Q CB -1.253 27.573 28.738 0.146 0.000 0.969 61 Q HN 0.209 8.406 8.270 0.061 0.110 0.504 62 L N -4.332 116.838 121.223 -0.089 0.000 2.456 62 L HA -0.156 3.938 4.340 -0.410 0.000 0.224 62 L C 0.512 177.286 176.870 -0.160 0.000 1.148 62 L CA 0.675 55.389 54.840 -0.210 0.000 0.825 62 L CB -0.651 41.322 42.059 -0.142 0.000 0.937 62 L HN -0.295 7.833 8.230 -0.040 0.078 0.450 63 N N 0.635 119.285 118.700 -0.083 0.000 2.148 63 N HA -0.137 4.572 4.740 -0.051 0.000 0.212 63 N C -1.022 174.451 175.510 -0.063 0.000 1.340 63 N CA 0.928 53.946 53.050 -0.054 0.000 0.882 63 N CB -0.384 38.090 38.487 -0.021 0.000 1.085 63 N HN -0.756 7.422 8.380 -0.054 0.169 0.437 64 P HA 0.041 4.437 4.420 -0.040 0.000 0.211 64 P C 0.382 177.680 177.300 -0.004 0.000 1.188 64 P CA 1.910 64.994 63.100 -0.026 0.000 0.904 64 P CB 0.608 32.297 31.700 -0.017 0.000 0.765 65 L N -6.462 114.764 121.223 0.004 0.000 2.629 65 L HA 0.190 4.543 4.340 0.023 0.000 0.230 65 L C 0.875 177.760 176.870 0.026 0.000 1.151 65 L CA 0.944 55.794 54.840 0.017 0.000 0.924 65 L CB -0.524 41.543 42.059 0.013 0.000 1.137 65 L HN -0.487 7.743 8.230 -0.000 0.000 0.457 66 V N -0.840 119.088 119.914 0.023 0.000 3.510 66 V HA -0.206 3.935 4.120 0.034 0.000 0.270 66 V C 0.350 176.487 176.094 0.071 0.000 1.201 66 V CA 1.111 63.433 62.300 0.037 0.000 1.166 66 V CB -1.216 30.622 31.823 0.025 0.000 0.825 66 V HN -0.120 7.983 8.190 0.010 0.093 0.484 67 E N -0.006 120.247 120.200 0.088 0.000 2.216 67 E HA -0.145 4.323 4.350 0.197 0.000 0.192 67 E C 0.800 177.453 176.600 0.088 0.000 0.973 67 E CA 2.901 59.390 56.400 0.149 0.000 0.851 67 E CB -0.107 29.717 29.700 0.208 0.000 0.804 67 E HN -0.757 7.544 8.360 0.063 0.097 0.477 68 E N -2.558 117.679 120.200 0.062 0.000 2.216 68 E HA -0.230 4.143 4.350 0.038 0.000 0.192 68 E C 0.457 177.078 176.600 0.035 0.000 0.988 68 E CA 2.256 58.681 56.400 0.041 0.000 0.834 68 E CB 0.162 29.881 29.700 0.032 0.000 0.772 68 E HN -0.104 8.190 8.360 0.059 0.101 0.479 69 E N -2.395 117.828 120.200 0.038 0.000 2.216 69 E HA -0.172 4.194 4.350 0.027 0.000 0.192 69 E C 1.191 177.815 176.600 0.039 0.000 0.973 69 E CA 1.599 58.019 56.400 0.033 0.000 0.851 69 E CB 0.573 30.291 29.700 0.029 0.000 0.804 69 E HN -0.417 7.919 8.360 0.043 0.050 0.477 70 Q N -2.958 116.873 119.800 0.053 0.000 2.482 70 Q HA -0.188 4.186 4.340 0.056 0.000 0.209 70 Q C -0.320 175.708 176.000 0.047 0.000 0.961 70 Q CA 1.434 57.273 55.803 0.059 0.000 0.945 70 Q CB 0.516 29.305 28.738 0.085 0.000 1.012 70 Q HN -0.321 7.860 8.270 0.060 0.125 0.515 71 L N -10.713 110.533 121.223 0.037 0.000 2.305 71 L HA 0.327 4.679 4.340 0.020 0.000 0.269 71 L C -1.155 175.726 176.870 0.017 0.000 1.347 71 L CA -0.429 54.424 54.840 0.021 0.000 0.660 71 L CB -0.446 41.617 42.059 0.007 0.000 0.899 71 L HN -1.015 7.159 8.230 0.040 0.080 0.538 72 S N 1.742 117.454 115.700 0.020 0.000 2.356 72 S HA -0.247 4.231 4.470 0.018 0.003 0.223 72 S C 0.561 175.167 174.600 0.010 0.000 1.032 72 S CA 2.929 61.138 58.200 0.016 0.000 1.005 72 S CB 0.361 63.571 63.200 0.016 0.000 0.867 72 S HN 0.204 8.527 8.310 0.022 0.000 0.449 73 S N -2.023 113.682 115.700 0.008 0.000 2.589 73 S HA 0.020 4.490 4.470 0.001 0.000 0.210 73 S C -1.895 172.708 174.600 0.004 0.000 0.803 73 S CA 0.577 58.779 58.200 0.004 0.000 1.061 73 S CB 0.302 63.505 63.200 0.005 0.000 1.637 73 S HN -0.313 8.003 8.310 0.011 0.000 0.462 74 N N -1.228 117.474 118.700 0.005 0.000 2.917 74 N HA -0.300 4.714 4.740 0.005 -0.271 0.252 74 N C -1.976 173.541 175.510 0.012 0.000 1.097 74 N CA 0.809 53.862 53.050 0.006 0.000 0.669 74 N CB -1.305 37.184 38.487 0.003 0.000 0.957 74 N HN -0.197 8.185 8.380 0.004 0.000 0.566 75 C N -4.657 114.652 119.300 0.016 0.000 2.347 75 C HA 0.130 4.747 4.460 0.017 -0.146 0.353 75 C C -1.126 173.880 174.990 0.027 0.000 1.273 75 C CA -1.606 57.424 59.018 0.020 0.000 1.861 75 C CB 1.539 29.293 27.740 0.022 0.000 2.420 75 C HN -0.183 8.057 8.230 0.017 0.000 0.542 76 V N 4.160 124.090 119.914 0.026 0.000 2.509 76 V HA 0.111 4.254 4.120 0.038 0.000 0.284 76 V C -1.783 174.333 176.094 0.037 0.000 1.047 76 V CA -0.626 61.694 62.300 0.033 0.000 0.952 76 V CB 1.472 33.312 31.823 0.028 0.000 0.988 76 V HN 0.315 8.518 8.190 0.022 0.000 0.469 77 C N 5.776 125.105 119.300 0.049 0.000 3.170 77 C HA 0.394 4.878 4.460 0.040 0.000 0.319 77 C C -2.080 172.952 174.990 0.071 0.000 1.260 77 C CA -2.110 56.940 59.018 0.053 0.000 1.374 77 C CB 3.922 31.695 27.740 0.056 0.000 1.739 77 C HN 0.021 8.155 8.230 0.056 0.130 0.479 78 Q N 3.100 122.945 119.800 0.076 0.000 2.509 78 Q HA 0.157 4.728 4.340 0.100 -0.171 0.230 78 Q C -0.991 175.106 176.000 0.162 0.000 1.089 78 Q CA -1.651 54.218 55.803 0.110 0.000 0.901 78 Q CB 0.220 29.026 28.738 0.114 0.000 1.208 78 Q HN 0.355 8.657 8.270 0.058 0.002 0.529 79 I N 7.080 127.754 120.570 0.172 0.000 2.948 79 I HA -0.374 4.066 4.170 0.193 -0.155 0.303 79 I C 0.113 176.417 176.117 0.311 0.000 1.224 79 I CA 1.958 63.399 61.300 0.235 0.000 1.442 79 I CB 0.302 38.471 38.000 0.282 0.000 1.328 79 I HN 0.290 8.585 8.210 0.142 0.000 0.578 80 H N 5.229 124.339 119.070 0.068 0.000 2.506 80 H HA 0.091 4.647 4.556 0.000 0.000 0.289 80 H C 0.272 175.479 175.328 -0.202 0.000 1.009 80 H CA 0.994 57.027 56.048 -0.025 0.000 1.303 80 H CB 1.417 31.159 29.762 -0.035 0.000 1.453 80 H HN 0.218 8.654 8.280 0.261 0.000 0.526 81 R N -3.157 117.255 120.500 -0.146 0.000 2.869 81 R HA 0.094 3.782 4.340 -1.087 0.000 0.263 81 R C -2.806 173.190 176.300 -0.505 0.000 1.066 81 R CA -1.002 54.742 56.100 -0.594 0.000 0.960 81 R CB 3.790 33.922 30.300 -0.280 0.000 1.221 81 R HN -0.510 7.793 8.270 0.054 0.000 0.474 82 F N -7.163 112.779 119.950 -0.014 0.000 2.728 82 F HA 0.245 4.844 4.527 0.026 -0.056 0.315 82 F C -1.873 173.925 175.800 -0.003 0.000 1.096 82 F CA -0.877 57.120 58.000 -0.005 0.000 0.997 82 F CB 1.562 40.528 39.000 -0.058 0.000 1.252 82 F HN 0.011 7.804 8.300 -0.845 0.000 0.458 83 I N 1.907 122.629 120.570 0.253 0.000 2.260 83 I HA 0.105 4.353 4.170 0.131 0.000 0.297 83 I C -0.788 175.448 176.117 0.200 0.000 1.143 83 I CA -0.177 61.227 61.300 0.173 0.000 1.271 83 I CB -0.746 37.321 38.000 0.111 0.000 1.461 83 I HN 0.083 8.347 8.210 0.239 0.089 0.530 84 V N 9.131 129.179 119.914 0.223 0.000 2.368 84 V HA -0.043 4.157 4.120 0.135 0.000 0.266 84 V C -1.456 174.698 176.094 0.099 0.000 1.045 84 V CA 0.234 62.621 62.300 0.146 0.000 0.899 84 V CB -0.126 31.767 31.823 0.117 0.000 1.006 84 V HN -0.136 8.213 8.190 0.265 0.000 0.470 85 N N 9.059 127.810 118.700 0.085 0.000 2.503 85 N HA 0.202 4.975 4.740 0.054 0.000 0.287 85 N C -1.656 173.885 175.510 0.053 0.000 1.096 85 N CA -0.361 52.725 53.050 0.061 0.000 0.936 85 N CB 3.477 41.998 38.487 0.056 0.000 1.570 85 N HN -0.096 8.341 8.380 0.095 0.000 0.504 86 T N 3.619 118.198 114.554 0.042 0.000 2.913 86 T HA 0.010 4.470 4.350 0.040 -0.086 0.287 86 T C -1.195 173.523 174.700 0.029 0.000 1.008 86 T CA -0.288 61.834 62.100 0.036 0.000 1.067 86 T CB 1.161 70.047 68.868 0.030 0.000 0.996 86 T HN 0.127 8.391 8.240 0.039 0.000 0.513 87 L N 4.113 125.351 121.223 0.025 0.000 2.287 87 L HA 0.187 4.539 4.340 0.021 0.000 0.280 87 L C -0.166 176.714 176.870 0.016 0.000 1.055 87 L CA -1.291 53.561 54.840 0.020 0.000 0.863 87 L CB -1.878 40.193 42.059 0.019 0.000 1.245 87 L HN 0.040 8.171 8.230 0.025 0.114 0.432 88 K N 4.233 124.642 120.400 0.015 0.000 3.391 88 K HA -0.420 3.907 4.320 0.011 0.000 0.307 88 K C -1.425 175.181 176.600 0.011 0.000 1.304 88 K CA 1.009 57.303 56.287 0.012 0.000 0.904 88 K CB -0.739 31.767 32.500 0.010 0.000 1.293 88 K HN 0.501 8.761 8.250 0.016 0.000 0.470 89 D N -5.116 115.292 120.400 0.014 0.000 3.046 89 D HA -0.193 4.457 4.640 0.016 0.000 0.210 89 D C -0.564 175.743 176.300 0.011 0.000 1.124 89 D CA 1.221 55.229 54.000 0.013 0.000 0.986 89 D CB -0.631 40.175 40.800 0.011 0.000 1.118 89 D HN -0.089 8.243 8.370 0.016 0.048 0.416 90 G N -2.546 106.260 108.800 0.011 0.000 2.834 90 G HA2 0.082 4.046 3.960 0.007 0.000 0.204 90 G HA3 0.082 4.046 3.960 0.006 0.000 0.204 90 G C -0.109 174.796 174.900 0.008 0.000 1.176 90 G CA 0.090 45.194 45.100 0.008 0.000 0.818 90 G HN -0.509 7.704 8.290 0.012 0.084 0.638 91 R N 3.293 123.799 120.500 0.010 0.000 4.164 91 R HA 0.040 4.384 4.340 0.006 0.000 0.195 91 R C -0.225 176.085 176.300 0.016 0.000 1.712 91 R CA -2.140 53.966 56.100 0.010 0.000 1.457 91 R CB -1.201 29.105 30.300 0.010 0.000 1.387 91 R HN -0.546 7.730 8.270 0.010 0.000 0.785 92 R N 1.352 121.863 120.500 0.018 0.000 2.767 92 R HA -0.171 4.189 4.340 0.033 0.000 0.264 92 R C 0.017 176.338 176.300 0.036 0.000 0.987 92 R CA 1.475 57.593 56.100 0.030 0.000 1.114 92 R CB 0.295 30.615 30.300 0.034 0.000 0.976 92 R HN -0.210 8.008 8.270 0.013 0.060 0.437 93 V N 1.221 121.167 119.914 0.053 0.000 2.675 93 V HA 0.095 4.246 4.120 0.052 0.000 0.266 93 V C -2.007 174.143 176.094 0.093 0.000 0.974 93 V CA -0.610 61.727 62.300 0.061 0.000 0.890 93 V CB 1.514 33.368 31.823 0.050 0.000 1.055 93 V HN 0.222 8.447 8.190 0.059 0.000 0.477 94 V N 6.537 126.527 119.914 0.127 0.000 2.769 94 V HA 0.880 5.361 4.120 0.166 -0.262 0.312 94 V C -0.894 175.326 176.094 0.209 0.000 1.058 94 V CA -3.600 58.817 62.300 0.195 0.000 0.952 94 V CB 2.366 34.383 31.823 0.323 0.000 1.019 94 V HN 0.358 8.614 8.190 0.110 0.000 0.445 95 I N 2.340 123.046 120.570 0.227 0.000 2.689 95 I HA 0.213 4.571 4.170 0.189 -0.074 0.299 95 I C -1.372 174.909 176.117 0.274 0.000 1.059 95 I CA -1.403 60.023 61.300 0.210 0.000 1.055 95 I CB 3.959 42.048 38.000 0.148 0.000 1.243 95 I HN -0.012 8.221 8.210 0.233 0.117 0.425 96 L N 3.854 125.226 121.223 0.248 0.000 2.350 96 L HA 0.045 4.590 4.340 0.342 0.000 0.275 96 L C -1.392 175.594 176.870 0.193 0.000 1.099 96 L CA 0.138 55.137 54.840 0.266 0.000 0.808 96 L CB 1.768 43.968 42.059 0.235 0.000 1.149 96 L HN 0.209 8.645 8.230 0.202 -0.084 0.442 97 M N 2.018 121.731 119.600 0.188 0.000 2.962 97 M HA 0.085 4.615 4.480 0.083 0.000 0.242 97 M C -0.746 175.608 176.300 0.089 0.000 1.396 97 M CA 1.073 56.433 55.300 0.100 0.000 1.287 97 M CB 2.392 35.011 32.600 0.031 0.000 1.168 97 M HN 0.111 8.553 8.290 0.254 0.000 0.557 98 E N -5.177 115.086 120.200 0.105 0.000 2.350 98 E HA 0.259 4.646 4.350 0.063 0.000 0.243 98 E C -1.900 174.756 176.600 0.093 0.000 0.959 98 E CA -1.524 54.922 56.400 0.076 0.000 0.883 98 E CB 3.801 33.524 29.700 0.040 0.000 1.820 98 E HN -0.531 7.911 8.360 0.137 0.000 0.441 99 L N -4.622 116.627 121.223 0.042 0.000 2.376 99 L HA 0.435 4.831 4.340 0.093 0.000 0.258 99 L C -1.635 175.220 176.870 -0.025 0.000 1.013 99 L CA -0.893 53.975 54.840 0.046 0.000 0.822 99 L CB 2.675 44.760 42.059 0.043 0.000 1.388 99 L HN -0.053 8.179 8.230 0.003 0.000 0.413 100 E N -0.779 119.423 120.200 0.003 0.000 3.011 100 E HA 0.171 4.457 4.350 -0.107 0.000 0.315 100 E C -2.199 174.407 176.600 0.009 0.000 1.176 100 E CA 0.126 56.495 56.400 -0.051 0.000 0.819 100 E CB 2.124 31.774 29.700 -0.083 0.000 1.508 100 E HN 0.270 8.706 8.360 0.051 -0.046 0.381 101 V N -0.771 119.145 119.914 0.004 0.000 3.280 101 V HA 0.170 4.299 4.120 0.014 0.000 0.307 101 V C -2.065 174.035 176.094 0.010 0.000 1.779 101 V CA -0.676 61.633 62.300 0.016 0.000 0.962 101 V CB 2.522 34.364 31.823 0.032 0.000 1.014 101 V HN -0.290 7.895 8.190 -0.008 0.000 0.486 102 L N 0.519 121.750 121.223 0.014 0.000 2.230 102 L HA -0.222 4.123 4.340 0.008 0.000 0.217 102 L C 0.386 177.262 176.870 0.010 0.000 1.090 102 L CA 2.496 57.342 54.840 0.011 0.000 0.771 102 L CB -0.167 41.900 42.059 0.014 0.000 0.892 102 L HN 0.255 8.496 8.230 0.017 0.000 0.438 103 K N -5.997 114.411 120.400 0.014 0.000 3.048 103 K HA -0.308 4.025 4.320 0.022 0.000 0.274 103 K C -0.800 175.809 176.600 0.016 0.000 1.098 103 K CA 1.623 57.918 56.287 0.014 0.000 0.807 103 K CB -1.803 30.698 32.500 0.002 0.000 1.217 103 K HN -0.262 7.956 8.250 0.019 0.043 0.477 104 S N -5.576 110.134 115.700 0.017 0.000 4.553 104 S HA -0.071 4.410 4.470 0.019 0.000 0.049 104 S C -1.177 173.431 174.600 0.014 0.000 0.861 104 S CA 0.289 58.499 58.200 0.016 0.000 0.875 104 S CB 0.239 63.446 63.200 0.012 0.000 0.541 104 S HN -0.373 7.890 8.310 0.017 0.057 0.788 105 A N 1.772 124.602 122.820 0.015 0.000 2.728 105 A HA 0.067 4.394 4.320 0.011 0.000 0.258 105 A C -0.151 177.441 177.584 0.012 0.000 1.454 105 A CA -0.038 52.007 52.037 0.013 0.000 1.146 105 A CB -1.745 17.264 19.000 0.015 0.000 0.985 105 A HN 0.530 8.691 8.150 0.018 0.000 0.603 106 E N 1.246 121.453 120.200 0.012 0.000 2.187 106 E HA -0.416 3.940 4.350 0.010 0.000 0.199 106 E C 0.874 177.479 176.600 0.008 0.000 1.004 106 E CA 1.711 58.117 56.400 0.010 0.000 0.813 106 E CB 0.316 30.022 29.700 0.010 0.000 0.736 106 E HN -0.355 7.906 8.360 0.012 0.106 0.468 107 A N -5.374 117.451 122.820 0.008 0.000 3.396 107 A HA -0.342 3.982 4.320 0.006 0.000 0.267 107 A C -0.502 177.085 177.584 0.005 0.000 1.139 107 A CA 1.934 53.975 52.037 0.006 0.000 1.115 107 A CB -1.624 17.380 19.000 0.006 0.000 1.133 107 A HN 0.423 8.545 8.150 0.008 0.033 0.920 108 V N -4.244 115.673 119.914 0.006 0.000 3.350 108 V HA 0.039 4.161 4.120 0.004 0.000 0.246 108 V C 1.115 177.212 176.094 0.005 0.000 1.363 108 V CA -0.318 61.985 62.300 0.005 0.000 1.162 108 V CB 0.636 32.462 31.823 0.004 0.000 0.947 108 V HN -0.042 8.066 8.190 0.006 0.086 0.454 109 G N -0.649 108.154 108.800 0.006 0.000 2.707 109 G HA2 -0.060 3.903 3.960 0.006 0.000 0.204 109 G HA3 -0.060 3.904 3.960 0.007 0.000 0.204 109 G C -0.422 174.481 174.900 0.005 0.000 1.435 109 G CA -0.207 44.896 45.100 0.006 0.000 0.890 109 G HN -0.614 7.753 8.290 0.007 -0.073 0.552 110 V N -0.337 119.580 119.914 0.005 0.000 5.560 110 V HA -0.346 3.777 4.120 0.004 0.000 0.297 110 V C -0.640 175.456 176.094 0.004 0.000 0.697 110 V CA 0.029 62.332 62.300 0.005 0.000 1.103 110 V CB -0.450 31.376 31.823 0.004 0.000 1.292 110 V HN 0.024 8.217 8.190 0.006 0.000 0.440 111 K N 3.724 124.126 120.400 0.004 0.000 2.349 111 K HA -0.047 4.275 4.320 0.003 0.000 0.289 111 K C -0.531 176.070 176.600 0.003 0.000 1.064 111 K CA -0.362 55.927 56.287 0.003 0.000 0.947 111 K CB -0.247 32.255 32.500 0.003 0.000 1.007 111 K HN -0.084 8.168 8.250 0.004 0.000 0.478 112 I N 3.311 123.882 120.570 0.003 0.000 2.646 112 I HA 0.199 4.371 4.170 0.002 0.000 0.299 112 I C -1.001 175.117 176.117 0.002 0.000 1.036 112 I CA -0.566 60.735 61.300 0.002 0.000 1.074 112 I CB 1.901 39.902 38.000 0.002 0.000 1.258 112 I HN 0.111 8.322 8.210 0.003 0.000 0.430 113 G N 4.365 113.166 108.800 0.002 0.000 2.316 113 G HA2 -0.207 3.754 3.960 0.001 0.000 0.468 113 G HA3 -0.207 3.754 3.960 0.002 0.000 0.468 113 G C -1.691 173.210 174.900 0.001 0.000 1.523 113 G CA -0.706 44.395 45.100 0.002 0.000 0.972 113 G HN 0.001 8.292 8.290 0.002 0.000 0.667 114 N N 0.000 118.701 118.700 0.001 0.000 1.763 114 N HA 0.000 4.741 4.740 0.001 0.000 0.220 114 N CA 0.000 53.051 53.050 0.001 0.000 0.885 114 N CB 0.000 38.488 38.487 0.001 0.000 1.341 114 N HN 0.000 8.381 8.380 0.001 0.000 0.667