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 1j5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPTATVTPS SGLSDGTVVK VAGAGLQAGT AYDVGQcAWV DTGVLAcNPA DATA SEQUENCE DFSSVTADAN GSASTSLTVR RSFEGFLFDG TRWGTVDcTT AAcQVGLSDA DATA SEQUENCE AGNGPEGVAI SFN 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 4.299 4.320 -0.036 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 A N 1.336 124.138 122.820 -0.029 0.000 1.855 2 A HA 0.123 4.428 4.320 -0.024 0.000 0.213 2 A C -1.464 176.100 177.584 -0.034 0.000 1.195 2 A CA 1.428 53.450 52.037 -0.025 0.000 0.610 2 A CB -1.453 17.537 19.000 -0.016 0.000 0.837 2 A HN 0.336 8.471 8.150 -0.026 0.000 0.444 3 P HA 0.221 4.771 4.420 -0.062 -0.167 0.277 3 P C -1.635 175.611 177.300 -0.089 0.000 1.354 3 P CA -0.351 62.713 63.100 -0.060 0.000 0.891 3 P CB -1.043 30.629 31.700 -0.046 0.000 1.058 4 T N -1.175 113.315 114.554 -0.107 0.000 3.033 4 T HA 0.076 4.338 4.350 -0.146 0.000 0.362 4 T C -1.821 172.815 174.700 -0.106 0.000 1.723 4 T CA -0.741 61.291 62.100 -0.113 0.000 1.110 4 T CB 2.533 71.353 68.868 -0.079 0.000 1.515 4 T HN -0.089 8.124 8.240 -0.099 -0.032 0.484 5 A N 2.442 125.196 122.820 -0.109 0.000 2.282 5 A HA 0.440 4.840 4.320 -0.068 -0.121 0.319 5 A C -1.687 175.873 177.584 -0.039 0.000 1.121 5 A CA -1.261 50.730 52.037 -0.076 0.000 0.836 5 A CB 2.092 21.041 19.000 -0.085 0.000 1.146 5 A HN 0.697 8.776 8.150 -0.118 0.000 0.494 6 T N -3.845 110.698 114.554 -0.019 0.000 2.853 6 T HA 0.348 4.700 4.350 0.002 0.000 0.311 6 T C -1.666 173.041 174.700 0.011 0.000 1.307 6 T CA -1.887 60.211 62.100 -0.003 0.000 1.019 6 T CB 2.892 71.754 68.868 -0.010 0.000 1.264 6 T HN 0.348 8.579 8.240 -0.016 0.000 0.497 7 V N 1.375 121.304 119.914 0.025 0.000 2.483 7 V HA 0.211 4.458 4.120 0.025 -0.112 0.295 7 V C -0.035 176.077 176.094 0.030 0.000 1.035 7 V CA -1.381 60.938 62.300 0.032 0.000 0.896 7 V CB 1.523 33.377 31.823 0.052 0.000 0.986 7 V HN 0.414 8.622 8.190 0.031 0.000 0.447 8 T N 6.344 120.912 114.554 0.024 0.000 2.594 8 T HA -0.258 4.102 4.350 0.017 0.000 0.266 8 T C -0.860 173.856 174.700 0.028 0.000 1.070 8 T CA 4.509 66.622 62.100 0.021 0.000 1.166 8 T CB -0.706 68.173 68.868 0.018 0.000 0.862 8 T HN 0.097 8.350 8.240 0.022 0.000 0.436 9 P HA 0.108 4.552 4.420 0.040 0.000 0.277 9 P C -1.840 175.497 177.300 0.061 0.000 1.276 9 P CA -0.464 62.665 63.100 0.048 0.000 0.788 9 P CB 1.316 33.050 31.700 0.056 0.000 1.114 10 S N -4.097 111.643 115.700 0.068 0.000 3.004 10 S HA 0.140 4.662 4.470 0.087 0.000 0.244 10 S C -1.674 172.968 174.600 0.070 0.000 0.870 10 S CA 0.211 58.451 58.200 0.067 0.000 1.267 10 S CB 0.618 63.839 63.200 0.034 0.000 1.208 10 S HN -0.060 8.289 8.310 0.065 0.000 0.624 11 S N -2.349 113.407 115.700 0.093 0.000 2.735 11 S HA 0.052 4.779 4.470 0.118 -0.186 0.279 11 S C -0.232 174.422 174.600 0.091 0.000 0.989 11 S CA 0.116 58.371 58.200 0.091 0.000 0.883 11 S CB 1.380 64.611 63.200 0.052 0.000 1.117 11 S HN -0.656 7.713 8.310 0.099 0.000 0.458 12 G N 0.513 109.369 108.800 0.095 0.000 2.246 12 G HA2 -0.377 3.626 3.960 0.072 0.000 0.273 12 G HA3 -0.377 3.617 3.960 0.057 0.000 0.273 12 G C -0.676 174.272 174.900 0.081 0.000 1.055 12 G CA 1.203 46.349 45.100 0.076 0.000 0.851 12 G HN 0.064 8.414 8.290 0.100 0.000 0.500 13 L N -2.939 118.357 121.223 0.121 0.000 2.945 13 L HA 0.180 4.554 4.340 0.057 0.000 0.171 13 L C -1.600 175.303 176.870 0.055 0.000 1.669 13 L CA -0.867 54.025 54.840 0.087 0.000 1.963 13 L CB 1.095 43.219 42.059 0.109 0.000 2.719 13 L HN -0.406 7.924 8.230 0.180 0.007 0.570 14 S N -3.740 111.958 115.700 -0.004 0.000 2.625 14 S HA 0.182 4.659 4.470 0.011 0.000 0.271 14 S C -2.231 172.304 174.600 -0.108 0.000 1.161 14 S CA -1.839 56.345 58.200 -0.026 0.000 0.820 14 S CB 2.191 65.379 63.200 -0.020 0.000 1.137 14 S HN -0.068 8.214 8.310 -0.046 0.000 0.470 15 D N 0.110 120.464 120.400 -0.077 0.000 2.380 15 D HA -0.160 4.515 4.640 -0.160 -0.131 0.270 15 D C 0.174 176.404 176.300 -0.117 0.000 1.363 15 D CA 0.992 54.930 54.000 -0.102 0.000 1.057 15 D CB -1.574 39.203 40.800 -0.038 0.000 1.096 15 D HN 0.094 8.443 8.370 -0.036 0.000 0.524 16 G N 2.834 111.521 108.800 -0.188 0.000 2.215 16 G HA2 -0.355 3.502 3.960 -0.172 0.000 0.198 16 G HA3 -0.355 3.542 3.960 -0.105 0.000 0.198 16 G C -0.217 174.612 174.900 -0.119 0.000 1.047 16 G CA -0.265 44.746 45.100 -0.147 0.000 0.747 16 G HN -0.116 7.863 8.290 -0.301 0.130 0.495 17 T N 4.471 118.938 114.554 -0.146 0.000 3.416 17 T HA -0.224 4.090 4.350 -0.060 0.000 0.247 17 T C -0.185 174.477 174.700 -0.064 0.000 0.973 17 T CA 0.835 62.883 62.100 -0.086 0.000 1.166 17 T CB -0.176 68.647 68.868 -0.075 0.000 1.040 17 T HN -0.298 7.738 8.240 -0.223 0.070 0.746 18 V N 10.379 130.264 119.914 -0.048 0.000 2.377 18 V HA -0.045 4.246 4.120 -0.034 -0.191 0.254 18 V C -0.121 175.964 176.094 -0.015 0.000 1.060 18 V CA 0.259 62.541 62.300 -0.030 0.000 1.068 18 V CB -1.340 30.468 31.823 -0.025 0.000 1.113 18 V HN 0.346 8.491 8.190 -0.047 0.017 0.484 19 V N 3.824 123.733 119.914 -0.008 0.000 3.181 19 V HA 0.641 4.762 4.120 0.001 0.000 0.314 19 V C -1.689 174.409 176.094 0.007 0.000 1.173 19 V CA -2.938 59.363 62.300 0.002 0.000 1.052 19 V CB 3.169 34.997 31.823 0.008 0.000 1.123 19 V HN 0.169 8.353 8.190 -0.010 0.000 0.454 20 K N -0.463 119.943 120.400 0.010 0.000 2.382 20 K HA -0.110 4.217 4.320 0.012 0.000 0.275 20 K C -1.165 175.444 176.600 0.015 0.000 1.009 20 K CA 1.210 57.504 56.287 0.012 0.000 0.970 20 K CB 0.397 32.904 32.500 0.011 0.000 0.934 20 K HN 0.177 8.433 8.250 0.010 0.000 0.479 21 V N 3.548 123.472 119.914 0.016 0.000 2.888 21 V HA 0.628 4.867 4.120 0.016 -0.109 0.309 21 V C -2.437 173.668 176.094 0.018 0.000 1.114 21 V CA -1.039 61.271 62.300 0.017 0.000 0.940 21 V CB 4.373 36.208 31.823 0.019 0.000 1.021 21 V HN 0.704 8.813 8.190 0.017 0.091 0.426 22 A N 3.392 126.220 122.820 0.013 0.000 2.572 22 A HA 0.904 5.319 4.320 0.024 -0.081 0.295 22 A C -1.637 175.946 177.584 -0.001 0.000 1.072 22 A CA -1.578 50.467 52.037 0.014 0.000 0.691 22 A CB 3.849 22.857 19.000 0.014 0.000 1.291 22 A HN 0.540 8.695 8.150 0.009 0.000 0.404 23 G N -1.279 107.520 108.800 -0.001 0.000 2.541 23 G HA2 -0.260 3.688 3.960 -0.021 0.000 0.686 23 G HA3 -0.260 3.799 3.960 -0.039 -0.122 0.686 23 G C -2.081 172.764 174.900 -0.091 0.000 1.286 23 G CA -0.320 44.761 45.100 -0.032 0.000 0.894 23 G HN -0.028 8.243 8.290 0.019 0.029 0.575 24 A N -2.378 120.343 122.820 -0.166 0.000 2.431 24 A HA -0.012 4.109 4.320 -0.372 -0.024 0.276 24 A C -1.271 176.092 177.584 -0.368 0.000 1.011 24 A CA 0.017 51.809 52.037 -0.408 0.000 0.538 24 A CB -0.067 18.492 19.000 -0.735 0.000 1.591 24 A HN -0.291 7.822 8.150 -0.121 -0.036 0.728 25 G N -2.112 106.312 108.800 -0.625 0.000 2.564 25 G HA2 -0.248 3.622 3.960 -0.149 0.000 0.216 25 G HA3 -0.248 3.632 3.960 -0.132 0.000 0.216 25 G C 0.334 175.240 174.900 0.011 0.000 1.124 25 G CA 0.693 45.667 45.100 -0.210 0.000 0.764 25 G HN 0.430 7.924 8.290 -1.327 0.000 0.550 26 L N -3.209 118.041 121.223 0.045 0.000 3.713 26 L HA -0.421 4.140 4.340 0.140 -0.136 0.499 26 L C -1.363 175.603 176.870 0.160 0.000 1.281 26 L CA 0.726 55.634 54.840 0.112 0.000 0.796 26 L CB -1.283 40.800 42.059 0.039 0.000 1.535 26 L HN -0.436 7.667 8.230 -0.059 0.091 0.851 27 Q N 0.868 120.835 119.800 0.278 0.000 1.786 27 Q HA -0.028 4.385 4.340 0.122 0.000 0.353 27 Q C -0.324 175.713 176.000 0.062 0.000 0.943 27 Q CA 0.630 56.523 55.803 0.150 0.000 0.879 27 Q CB 1.123 29.918 28.738 0.096 0.000 1.049 27 Q HN -0.378 8.169 8.270 0.502 0.024 0.435 28 A N -2.444 120.379 122.820 0.005 0.000 1.943 28 A HA 0.135 4.685 4.320 0.012 -0.223 0.293 28 A C -0.890 176.662 177.584 -0.053 0.000 1.143 28 A CA 0.232 52.263 52.037 -0.010 0.000 0.916 28 A CB 0.183 19.179 19.000 -0.006 0.000 1.297 28 A HN -0.096 8.020 8.150 -0.057 0.000 0.372 29 G N 1.451 110.221 108.800 -0.049 0.000 2.212 29 G HA2 -0.411 3.700 3.960 -0.051 0.000 0.267 29 G HA3 -0.411 3.518 3.960 -0.052 0.000 0.267 29 G C -0.325 174.492 174.900 -0.137 0.000 1.002 29 G CA 0.979 46.037 45.100 -0.069 0.000 0.729 29 G HN 0.330 8.539 8.290 -0.016 0.072 0.517 30 T N -0.538 113.873 114.554 -0.238 0.000 2.849 30 T HA -0.024 4.182 4.350 -0.240 0.000 0.284 30 T C -0.753 173.639 174.700 -0.513 0.000 1.004 30 T CA -0.158 61.723 62.100 -0.365 0.000 1.021 30 T CB 1.271 69.883 68.868 -0.427 0.000 1.013 30 T HN -0.512 7.610 8.240 -0.227 -0.019 0.527 31 A N 1.862 124.434 122.820 -0.414 0.000 2.340 31 A HA 0.055 4.244 4.320 -0.219 0.000 0.268 31 A C -1.137 176.222 177.584 -0.375 0.000 1.100 31 A CA 0.232 52.092 52.037 -0.295 0.000 0.803 31 A CB 1.301 20.212 19.000 -0.148 0.000 1.043 31 A HN 0.259 8.220 8.150 -0.315 0.000 0.488 32 Y N -0.329 119.962 120.300 -0.014 0.000 2.544 32 Y HA 0.181 4.787 4.550 -0.008 -0.061 0.347 32 Y C -1.159 174.735 175.900 -0.010 0.000 1.089 32 Y CA -2.920 55.175 58.100 -0.009 0.000 1.230 32 Y CB 1.084 39.542 38.460 -0.004 0.000 1.101 32 Y HN 0.273 8.577 8.280 0.039 0.000 0.641 33 D N 3.149 123.627 120.400 0.131 0.000 2.570 33 D HA -0.242 4.494 4.640 0.034 -0.076 0.243 33 D C 0.194 176.539 176.300 0.074 0.000 1.171 33 D CA 1.873 55.910 54.000 0.062 0.000 0.879 33 D CB 0.206 41.021 40.800 0.025 0.000 1.143 33 D HN 0.051 8.486 8.370 0.108 0.000 0.511 34 V N 5.262 125.213 119.914 0.061 0.000 3.032 34 V HA -0.330 3.820 4.120 0.049 0.000 0.307 34 V C -0.085 176.039 176.094 0.050 0.000 1.097 34 V CA 2.018 64.349 62.300 0.052 0.000 1.191 34 V CB 0.452 32.301 31.823 0.043 0.000 0.964 34 V HN 0.296 8.470 8.190 0.052 0.047 0.494 35 G N 2.468 111.295 108.800 0.045 0.000 2.659 35 G HA2 0.474 4.713 3.960 0.055 0.000 0.296 35 G HA3 0.474 4.471 3.960 0.061 0.000 0.296 35 G C -2.900 172.032 174.900 0.053 0.000 1.369 35 G CA -0.826 44.305 45.100 0.053 0.000 0.937 35 G HN 0.185 8.499 8.290 0.038 0.000 0.485 36 Q N 0.609 120.441 119.800 0.054 0.000 2.275 36 Q HA 0.696 5.288 4.340 0.122 -0.179 0.258 36 Q C -1.480 174.613 176.000 0.156 0.000 0.960 36 Q CA -0.786 55.062 55.803 0.076 0.000 0.801 36 Q CB 4.126 32.838 28.738 -0.044 0.000 1.302 36 Q HN 0.159 8.461 8.270 0.053 0.000 0.433 37 c N 1.504 120.256 118.600 0.253 0.000 2.871 37 c HA 0.584 5.547 4.570 0.392 -0.158 0.351 37 c C -1.957 172.391 174.090 0.430 0.000 1.338 37 c CA -2.178 54.357 56.329 0.343 0.000 1.686 37 c CB 4.783 47.451 42.510 0.265 0.000 2.135 37 c HN 0.688 9.059 8.230 0.234 0.000 0.476 38 A N -0.973 122.112 122.820 0.441 0.000 2.363 38 A HA 0.400 5.052 4.320 0.369 -0.111 0.296 38 A C -2.627 175.184 177.584 0.378 0.000 1.237 38 A CA -1.359 50.930 52.037 0.421 0.000 0.773 38 A CB 1.775 21.058 19.000 0.472 0.000 1.153 38 A HN 0.473 8.762 8.150 0.421 0.114 0.473 39 W N 7.651 129.039 121.300 0.146 0.000 2.387 39 W HA -0.022 4.687 4.660 0.081 0.000 0.310 39 W C -2.237 174.336 176.519 0.090 0.000 1.181 39 W CA 0.757 58.155 57.345 0.089 0.000 1.333 39 W CB 0.443 29.931 29.460 0.047 0.000 1.286 39 W HN 0.130 8.863 8.180 0.460 -0.276 0.455 40 V N 6.898 126.544 119.914 -0.446 0.000 4.168 40 V HA 0.001 3.849 4.120 -0.454 0.000 0.181 40 V C 1.082 176.645 176.094 -0.886 0.000 1.177 40 V CA -1.370 60.610 62.300 -0.534 0.000 1.470 40 V CB 0.957 32.612 31.823 -0.280 0.000 1.783 40 V HN 0.148 8.172 8.190 -0.276 0.000 0.431 41 D N -0.867 119.221 120.400 -0.519 0.000 2.676 41 D HA 0.053 4.423 4.640 -0.450 0.000 0.239 41 D C 0.478 176.620 176.300 -0.263 0.000 1.213 41 D CA 0.115 53.882 54.000 -0.388 0.000 0.835 41 D CB -0.909 39.750 40.800 -0.235 0.000 1.009 41 D HN 0.263 8.397 8.370 -0.393 0.000 0.479 42 T N -0.624 113.714 114.554 -0.359 0.000 13.132 42 T HA -0.385 4.238 4.350 0.454 0.000 0.419 42 T C 0.896 175.632 174.700 0.059 0.000 1.442 42 T CA 3.380 65.551 62.100 0.119 0.000 2.366 42 T CB -1.236 67.789 68.868 0.261 0.000 2.813 42 T HN 0.289 7.860 8.240 -0.939 0.106 0.650 43 G N 0.975 109.769 108.800 -0.011 0.000 2.535 43 G HA2 -0.159 3.806 3.960 0.009 0.000 0.218 43 G HA3 -0.159 3.780 3.960 -0.034 0.000 0.218 43 G C -0.243 174.623 174.900 -0.057 0.000 1.122 43 G CA 0.828 45.916 45.100 -0.021 0.000 0.769 43 G HN 0.329 8.549 8.290 -0.032 0.050 0.549 44 V N 1.145 120.990 119.914 -0.116 0.000 2.266 44 V HA 0.095 4.132 4.120 -0.139 0.000 0.271 44 V C -1.967 174.047 176.094 -0.134 0.000 1.032 44 V CA -0.791 61.404 62.300 -0.176 0.000 0.806 44 V CB -0.260 31.382 31.823 -0.302 0.000 1.052 44 V HN -0.501 7.514 8.190 -0.148 0.085 0.449 45 L N 8.249 129.461 121.223 -0.018 0.000 2.345 45 L HA 0.813 5.470 4.340 0.112 -0.250 0.274 45 L C -1.518 175.439 176.870 0.144 0.000 0.999 45 L CA -1.547 53.352 54.840 0.098 0.000 0.849 45 L CB 2.884 45.041 42.059 0.163 0.000 1.220 45 L HN 0.236 8.465 8.230 -0.001 0.000 0.422 46 A N 6.891 129.829 122.820 0.196 0.000 2.391 46 A HA 0.332 4.978 4.320 0.280 -0.158 0.316 46 A C -0.709 177.126 177.584 0.419 0.000 1.381 46 A CA -1.353 50.870 52.037 0.310 0.000 0.998 46 A CB -0.072 19.152 19.000 0.373 0.000 1.147 46 A HN 0.343 8.622 8.150 0.216 0.000 0.545 47 c N 3.678 122.506 118.600 0.381 0.000 2.656 47 c HA -0.149 4.623 4.570 0.336 0.000 0.391 47 c C -0.616 173.705 174.090 0.384 0.000 1.300 47 c CA 1.556 58.096 56.329 0.351 0.000 2.302 47 c CB 2.037 44.726 42.510 0.298 0.000 2.655 47 c HN 0.593 9.047 8.230 0.372 0.000 0.656 48 N N 1.875 120.749 118.700 0.290 0.000 2.707 48 N HA 0.528 5.465 4.740 0.328 0.000 0.235 48 N C -2.115 173.466 175.510 0.119 0.000 1.028 48 N CA -2.290 50.880 53.050 0.200 0.000 0.906 48 N CB 2.291 40.700 38.487 -0.130 0.000 1.131 48 N HN 0.322 8.751 8.380 0.230 0.089 0.509 49 P HA 0.231 4.724 4.420 0.121 0.000 0.261 49 P C -1.731 175.638 177.300 0.116 0.000 1.650 49 P CA 0.183 63.356 63.100 0.122 0.000 0.846 49 P CB -1.731 30.029 31.700 0.101 0.000 1.758 50 A N -1.224 121.646 122.820 0.084 0.000 2.600 50 A HA 0.158 4.551 4.320 0.121 0.000 0.252 50 A C 0.888 178.511 177.584 0.065 0.000 1.200 50 A CA -0.291 51.782 52.037 0.059 0.000 0.981 50 A CB 1.146 20.137 19.000 -0.015 0.000 1.207 50 A HN -0.099 7.955 8.150 0.048 0.125 0.577 51 D N 0.488 120.928 120.400 0.068 0.000 2.127 51 D HA -0.346 4.276 4.640 -0.030 0.000 0.190 51 D C 1.459 177.884 176.300 0.208 0.000 1.000 51 D CA 2.249 56.285 54.000 0.060 0.000 0.839 51 D CB 0.049 40.882 40.800 0.054 0.000 0.955 51 D HN -0.491 7.916 8.370 0.061 0.000 0.446 52 F N -3.923 116.016 119.950 -0.017 0.000 2.565 52 F HA -0.437 4.090 4.527 -0.001 0.000 0.684 52 F C 0.425 176.223 175.800 -0.004 0.000 0.487 52 F CA 2.483 60.478 58.000 -0.009 0.000 0.725 52 F CB -1.261 37.730 39.000 -0.016 0.000 1.613 52 F HN 0.089 8.548 8.300 0.265 0.000 0.264 53 S N 0.425 116.231 115.700 0.176 0.000 2.574 53 S HA -0.286 4.239 4.470 0.092 0.000 0.302 53 S C -1.433 173.190 174.600 0.038 0.000 1.270 53 S CA 2.198 60.449 58.200 0.084 0.000 1.040 53 S CB 0.656 63.891 63.200 0.058 0.000 0.767 53 S HN 0.061 8.409 8.310 0.204 0.084 0.494 54 S N 0.849 116.564 115.700 0.026 0.000 2.575 54 S HA 0.141 4.724 4.470 0.037 -0.091 0.278 54 S C -1.725 172.898 174.600 0.038 0.000 1.139 54 S CA -0.929 57.284 58.200 0.021 0.000 0.954 54 S CB 3.153 66.342 63.200 -0.019 0.000 1.054 54 S HN -0.077 8.250 8.310 0.029 0.000 0.483 55 V N 3.245 123.203 119.914 0.074 0.000 2.715 55 V HA 0.233 4.386 4.120 0.056 0.000 0.310 55 V C -1.716 174.437 176.094 0.099 0.000 1.054 55 V CA -2.200 60.152 62.300 0.087 0.000 0.928 55 V CB 4.097 35.982 31.823 0.104 0.000 1.007 55 V HN 0.413 8.551 8.190 0.106 0.117 0.437 56 T N 9.349 123.940 114.554 0.061 0.000 2.902 56 T HA 0.389 4.872 4.350 -0.043 -0.158 0.283 56 T C -1.107 173.630 174.700 0.062 0.000 1.009 56 T CA -0.062 62.047 62.100 0.015 0.000 1.051 56 T CB 2.094 70.954 68.868 -0.014 0.000 0.999 56 T HN 0.184 8.455 8.240 0.051 0.000 0.474 57 A N 2.910 125.738 122.820 0.012 0.000 2.296 57 A HA -0.019 4.533 4.320 0.182 -0.123 0.264 57 A C -1.362 176.244 177.584 0.038 0.000 1.097 57 A CA -1.001 51.086 52.037 0.084 0.000 0.811 57 A CB 0.730 19.763 19.000 0.055 0.000 1.072 57 A HN 0.559 8.639 8.150 -0.117 0.000 0.495 58 D N -2.155 118.276 120.400 0.052 0.000 2.593 58 D HA 0.164 4.814 4.640 0.016 0.000 0.251 58 D C 0.002 176.318 176.300 0.025 0.000 1.140 58 D CA -1.207 52.810 54.000 0.029 0.000 0.855 58 D CB 1.172 41.990 40.800 0.030 0.000 1.267 58 D HN -0.251 8.086 8.370 0.079 0.080 0.532 59 A N 5.410 128.238 122.820 0.012 0.000 4.368 59 A HA -0.737 3.586 4.320 0.004 0.000 0.362 59 A C 1.629 179.224 177.584 0.018 0.000 2.036 59 A CA 3.104 55.147 52.037 0.010 0.000 0.807 59 A CB -1.646 17.359 19.000 0.009 0.000 1.408 59 A HN 0.730 8.883 8.150 0.006 0.000 0.477 60 N N 0.361 119.075 118.700 0.022 0.000 2.089 60 N HA -0.397 4.356 4.740 0.022 0.000 0.198 60 N C 0.787 176.324 175.510 0.045 0.000 1.017 60 N CA 2.094 55.160 53.050 0.028 0.000 0.880 60 N CB -0.138 38.365 38.487 0.027 0.000 1.042 60 N HN 0.313 8.705 8.380 0.019 0.000 0.446 61 G N -5.193 103.645 108.800 0.063 0.000 2.273 61 G HA2 -0.245 3.824 3.960 0.089 0.000 0.162 61 G HA3 -0.245 3.965 3.960 0.118 -0.180 0.162 61 G C -1.083 173.930 174.900 0.189 0.000 1.006 61 G CA -0.424 44.744 45.100 0.114 0.000 0.704 61 G HN 0.074 8.445 8.290 0.056 -0.047 0.487 62 S N 1.468 117.236 115.700 0.113 0.000 2.528 62 S HA 0.067 4.590 4.470 0.089 0.000 0.277 62 S C -0.258 174.413 174.600 0.119 0.000 1.297 62 S CA -0.337 57.919 58.200 0.094 0.000 1.052 62 S CB 1.158 64.384 63.200 0.044 0.000 0.917 62 S HN -0.356 8.107 8.310 0.075 -0.108 0.492 63 A N 5.101 128.000 122.820 0.133 0.000 2.406 63 A HA 0.143 4.718 4.320 0.193 -0.139 0.243 63 A C -0.564 177.065 177.584 0.074 0.000 1.082 63 A CA 0.162 52.288 52.037 0.148 0.000 0.786 63 A CB 0.813 19.901 19.000 0.147 0.000 1.029 63 A HN 0.455 8.515 8.150 0.080 0.138 0.495 64 S N -0.488 115.252 115.700 0.066 0.000 2.545 64 S HA 0.711 5.408 4.470 0.034 -0.206 0.259 64 S C -0.919 173.702 174.600 0.034 0.000 1.092 64 S CA -0.184 58.040 58.200 0.040 0.000 1.054 64 S CB 1.933 65.152 63.200 0.033 0.000 1.146 64 S HN -0.059 8.297 8.310 0.077 0.000 0.447 65 T N 3.912 118.483 114.554 0.029 0.000 2.632 65 T HA 0.041 4.403 4.350 0.019 0.000 0.290 65 T C -2.493 172.219 174.700 0.020 0.000 1.899 65 T CA 0.516 62.630 62.100 0.024 0.000 0.946 65 T CB 2.314 71.199 68.868 0.028 0.000 2.024 65 T HN 0.931 9.080 8.240 0.028 0.107 0.471 66 S N 2.433 118.143 115.700 0.016 0.000 2.452 66 S HA 0.630 5.334 4.470 0.011 -0.228 0.284 66 S C -0.743 173.863 174.600 0.010 0.000 1.171 66 S CA -0.354 57.852 58.200 0.011 0.000 1.064 66 S CB 0.588 63.792 63.200 0.006 0.000 0.967 66 S HN 0.148 8.467 8.310 0.015 0.000 0.484 67 L N 5.534 126.761 121.223 0.007 0.000 2.334 67 L HA 0.214 4.558 4.340 0.006 0.000 0.276 67 L C -1.137 175.723 176.870 -0.018 0.000 1.014 67 L CA -1.345 53.497 54.840 0.003 0.000 0.815 67 L CB 2.958 45.024 42.059 0.013 0.000 1.268 67 L HN 0.522 8.756 8.230 0.007 0.000 0.428 68 T N 4.266 118.799 114.554 -0.034 0.000 2.727 68 T HA -0.038 4.354 4.350 -0.071 -0.084 0.295 68 T C -0.553 174.073 174.700 -0.124 0.000 0.915 68 T CA -1.088 60.968 62.100 -0.074 0.000 1.066 68 T CB -0.736 68.089 68.868 -0.072 0.000 0.891 68 T HN 0.641 8.867 8.240 -0.023 0.000 0.516 69 V N 10.734 130.551 119.914 -0.162 0.000 1.984 69 V HA 0.027 4.137 4.120 -0.191 -0.105 0.272 69 V C 0.062 175.754 176.094 -0.670 0.000 1.706 69 V CA -1.357 60.768 62.300 -0.292 0.000 1.644 69 V CB -2.398 29.335 31.823 -0.150 0.000 1.509 69 V HN 0.027 8.024 8.190 -0.128 0.116 0.511 70 R N 3.188 123.388 120.500 -0.501 0.000 2.655 70 R HA -0.279 3.991 4.340 -0.317 -0.120 0.266 70 R C -0.596 175.184 176.300 -0.867 0.000 0.981 70 R CA 1.844 57.669 56.100 -0.457 0.000 1.098 70 R CB 0.164 30.288 30.300 -0.294 0.000 0.928 70 R HN -0.377 7.739 8.270 -0.324 -0.040 0.425 71 R N -0.160 120.150 120.500 -0.318 0.000 2.107 71 R HA -0.012 4.175 4.340 -0.255 0.000 0.195 71 R C -0.778 175.710 176.300 0.313 0.000 1.214 71 R CA 1.594 57.675 56.100 -0.032 0.000 1.129 71 R CB 1.838 32.147 30.300 0.015 0.000 1.045 71 R HN 0.309 8.502 8.270 -0.129 0.000 0.489 72 S N -1.670 114.141 115.700 0.186 0.000 2.532 72 S HA 0.265 4.869 4.470 -0.016 -0.144 0.301 72 S C -1.207 173.532 174.600 0.232 0.000 1.083 72 S CA -0.627 57.628 58.200 0.091 0.000 1.025 72 S CB 2.455 65.648 63.200 -0.011 0.000 1.056 72 S HN -0.493 7.883 8.310 0.111 0.000 0.494 73 F N -1.800 118.121 119.950 -0.048 0.000 3.569 73 F HA 0.314 4.824 4.527 -0.028 0.000 0.328 73 F C -2.790 172.995 175.800 -0.026 0.000 1.077 73 F CA -0.723 57.261 58.000 -0.026 0.000 0.832 73 F CB 0.597 39.599 39.000 0.003 0.000 1.588 73 F HN 0.520 8.543 8.300 -0.461 0.000 0.482 74 E N 0.404 120.795 120.200 0.317 0.000 2.129 74 E HA 0.334 4.866 4.350 -0.032 -0.202 0.268 74 E C -1.074 175.789 176.600 0.438 0.000 0.900 74 E CA -2.289 54.226 56.400 0.192 0.000 0.755 74 E CB 1.454 31.262 29.700 0.180 0.000 1.117 74 E HN -0.036 8.664 8.360 0.566 0.000 0.410 75 G N 1.480 110.452 108.800 0.286 0.000 2.597 75 G HA2 0.657 5.079 3.960 0.638 0.000 0.317 75 G HA3 0.657 4.941 3.960 0.541 0.000 0.317 75 G C -2.605 172.562 174.900 0.445 0.000 1.230 75 G CA -1.803 43.603 45.100 0.510 0.000 0.996 75 G HN -0.233 8.181 8.290 0.098 -0.065 0.490 76 F N -1.705 118.422 119.950 0.295 0.000 2.608 76 F HA 0.274 4.904 4.527 0.171 0.000 0.309 76 F C -1.145 174.766 175.800 0.185 0.000 1.103 76 F CA -0.666 57.452 58.000 0.197 0.000 0.954 76 F CB 4.152 43.243 39.000 0.152 0.000 1.267 76 F HN 0.340 8.960 8.300 0.534 0.000 0.444 77 L N 3.414 124.892 121.223 0.424 0.000 1.941 77 L HA -0.203 4.417 4.340 0.219 -0.148 0.224 77 L C 1.004 178.194 176.870 0.534 0.000 1.081 77 L CA 3.971 59.019 54.840 0.346 0.000 0.784 77 L CB 0.116 42.289 42.059 0.190 0.000 0.894 77 L HN 0.746 8.920 8.230 0.085 0.107 0.436 78 F N -6.247 113.922 119.950 0.366 0.000 2.517 78 F HA -0.132 4.453 4.527 0.096 0.000 0.456 78 F C -1.673 174.156 175.800 0.048 0.000 0.881 78 F CA 0.957 59.044 58.000 0.146 0.000 0.672 78 F CB 1.175 40.238 39.000 0.106 0.000 1.401 78 F HN -0.400 8.335 8.300 0.725 0.000 0.513 79 D N -1.223 119.311 120.400 0.223 0.000 4.404 79 D HA 0.052 4.672 4.640 -0.033 0.000 0.212 79 D C -0.824 175.598 176.300 0.205 0.000 1.442 79 D CA 0.957 55.009 54.000 0.088 0.000 1.053 79 D CB 0.290 41.078 40.800 -0.020 0.000 1.282 79 D HN -0.377 8.237 8.370 0.407 0.000 0.916 80 G N -1.444 107.551 108.800 0.325 0.000 4.120 80 G HA2 0.052 4.096 3.960 0.141 0.000 0.195 80 G HA3 0.052 4.094 3.960 0.137 0.000 0.195 80 G C -1.041 173.934 174.900 0.124 0.000 1.420 80 G CA 0.499 45.710 45.100 0.185 0.000 0.981 80 G HN -0.115 8.524 8.290 0.580 0.000 0.496 81 T N 1.197 115.771 114.554 0.034 0.000 2.907 81 T HA 0.326 4.544 4.350 -0.219 0.000 0.290 81 T C -2.014 172.241 174.700 -0.742 0.000 1.066 81 T CA -1.035 60.921 62.100 -0.240 0.000 1.012 81 T CB 2.720 71.461 68.868 -0.211 0.000 1.184 81 T HN -0.547 7.755 8.240 0.104 0.000 0.522 82 R N 0.818 120.818 120.500 -0.833 0.000 2.628 82 R HA 0.120 3.670 4.340 -1.317 0.000 0.288 82 R C -1.253 174.853 176.300 -0.323 0.000 0.980 82 R CA -1.267 54.211 56.100 -1.035 0.000 0.891 82 R CB 2.501 32.086 30.300 -1.192 0.000 1.188 82 R HN 0.221 8.178 8.270 -0.521 0.000 0.450 83 W N 5.657 126.788 121.300 -0.280 0.000 2.360 83 W HA -0.300 4.258 4.660 -0.170 0.000 0.323 83 W C -0.027 176.397 176.519 -0.159 0.000 1.181 83 W CA 1.216 58.455 57.345 -0.177 0.000 1.261 83 W CB 0.747 30.122 29.460 -0.142 0.000 1.195 83 W HN 0.289 8.376 8.180 0.035 0.114 0.454 84 G N -6.639 102.283 108.800 0.203 0.000 2.406 84 G HA2 -0.177 3.825 3.960 0.069 0.000 0.680 84 G HA3 -0.177 3.825 3.960 0.069 0.000 0.680 84 G C -1.454 173.405 174.900 -0.070 0.000 1.338 84 G CA -0.756 44.381 45.100 0.062 0.000 0.941 84 G HN -0.911 7.593 8.290 0.204 -0.091 0.633 85 T N 4.052 118.584 114.554 -0.037 0.000 4.622 85 T HA -0.079 4.368 4.350 -0.066 -0.137 0.223 85 T C -0.583 174.032 174.700 -0.142 0.000 0.939 85 T CA 1.762 63.824 62.100 -0.063 0.000 1.070 85 T CB -0.651 68.216 68.868 -0.002 0.000 1.391 85 T HN 0.282 8.526 8.240 0.005 0.000 1.063 86 V N 3.655 123.392 119.914 -0.294 0.000 3.155 86 V HA 0.293 4.281 4.120 -0.220 0.000 0.313 86 V C -2.034 173.802 176.094 -0.430 0.000 1.162 86 V CA -3.206 58.888 62.300 -0.345 0.000 1.048 86 V CB 4.030 35.601 31.823 -0.420 0.000 1.092 86 V HN 0.318 8.217 8.190 -0.412 0.044 0.447 87 D N 3.088 123.285 120.400 -0.338 0.000 2.424 87 D HA -0.009 4.527 4.640 -0.173 0.000 0.244 87 D C -0.399 175.663 176.300 -0.396 0.000 1.134 87 D CA 1.244 55.089 54.000 -0.259 0.000 0.881 87 D CB -0.092 40.615 40.800 -0.155 0.000 1.191 87 D HN 0.097 8.299 8.370 -0.280 0.000 0.445 88 c N 3.406 121.862 118.600 -0.240 0.000 2.590 88 c HA 0.045 4.311 4.570 -0.505 0.000 0.272 88 c C 1.756 175.775 174.090 -0.118 0.000 1.338 88 c CA 0.993 57.182 56.329 -0.234 0.000 1.746 88 c CB -0.493 42.034 42.510 0.028 0.000 2.020 88 c HN 0.473 8.575 8.230 -0.046 0.101 0.531 89 T N 1.097 115.645 114.554 -0.010 0.000 2.869 89 T HA -0.303 3.964 4.350 -0.138 0.000 0.270 89 T C 1.497 176.150 174.700 -0.078 0.000 1.082 89 T CA 4.059 66.138 62.100 -0.036 0.000 1.123 89 T CB -0.376 68.533 68.868 0.069 0.000 0.856 89 T HN 0.222 8.503 8.240 0.070 0.000 0.499 90 T N 2.508 117.000 114.554 -0.103 0.000 3.023 90 T HA -0.150 4.168 4.350 -0.054 0.000 0.266 90 T C 0.236 174.904 174.700 -0.054 0.000 1.093 90 T CA 2.764 64.815 62.100 -0.082 0.000 1.129 90 T CB 0.049 68.850 68.868 -0.112 0.000 0.899 90 T HN -0.144 7.971 8.240 -0.146 0.037 0.491 91 A N -1.220 121.561 122.820 -0.064 0.000 2.564 91 A HA 0.197 4.511 4.320 -0.010 0.000 0.279 91 A C -1.552 176.041 177.584 0.014 0.000 1.232 91 A CA -1.386 50.660 52.037 0.015 0.000 0.950 91 A CB 0.458 19.580 19.000 0.203 0.000 1.138 91 A HN 0.003 7.895 8.150 -0.125 0.183 0.526 92 A N -1.734 121.045 122.820 -0.068 0.000 2.154 92 A HA -0.401 3.726 4.320 -0.321 0.000 0.274 92 A C -0.480 177.028 177.584 -0.126 0.000 1.373 92 A CA 0.406 52.364 52.037 -0.132 0.000 0.751 92 A CB -2.421 16.611 19.000 0.053 0.000 1.149 92 A HN -0.659 7.252 8.150 -0.094 0.182 0.337 93 c N -0.607 117.799 118.600 -0.324 0.000 2.912 93 c HA -0.276 4.435 4.570 0.173 -0.037 0.308 93 c C -0.626 173.432 174.090 -0.054 0.000 1.391 93 c CA 1.833 58.135 56.329 -0.045 0.000 2.018 93 c CB 0.566 43.269 42.510 0.323 0.000 2.286 93 c HN -0.094 7.841 8.230 -0.492 0.000 0.729 94 Q N -3.074 116.848 119.800 0.203 0.000 2.418 94 Q HA 0.742 5.331 4.340 0.148 -0.160 0.282 94 Q C -2.234 173.909 176.000 0.237 0.000 1.044 94 Q CA -1.508 54.405 55.803 0.183 0.000 0.813 94 Q CB 3.641 32.445 28.738 0.111 0.000 1.428 94 Q HN 0.872 9.331 8.270 0.315 0.000 0.402 95 V N 2.597 122.624 119.914 0.189 0.000 2.525 95 V HA 0.704 5.070 4.120 0.126 -0.170 0.299 95 V C -2.105 174.032 176.094 0.071 0.000 1.034 95 V CA -2.564 59.816 62.300 0.135 0.000 0.863 95 V CB 2.645 34.551 31.823 0.138 0.000 0.999 95 V HN -0.158 8.130 8.190 0.163 0.000 0.423 96 G N 6.074 114.902 108.800 0.046 0.000 3.022 96 G HA2 0.743 4.701 3.960 -0.003 0.000 0.284 96 G HA3 0.743 4.883 3.960 -0.005 -0.184 0.284 96 G C -2.854 172.041 174.900 -0.010 0.000 1.375 96 G CA -1.478 43.625 45.100 0.006 0.000 0.902 96 G HN -0.033 8.290 8.290 0.055 0.000 0.538 97 L N -2.137 119.049 121.223 -0.062 0.000 2.395 97 L HA 0.365 4.688 4.340 -0.028 0.000 0.269 97 L C -1.580 175.257 176.870 -0.054 0.000 1.133 97 L CA -0.311 54.474 54.840 -0.091 0.000 0.812 97 L CB 0.777 42.669 42.059 -0.278 0.000 1.125 97 L HN -0.331 7.883 8.230 -0.091 -0.038 0.452 98 S N 2.568 118.279 115.700 0.018 0.000 2.547 98 S HA 0.253 4.873 4.470 0.028 -0.134 0.281 98 S C -1.454 173.219 174.600 0.122 0.000 1.118 98 S CA -0.987 57.246 58.200 0.054 0.000 0.947 98 S CB 2.566 65.802 63.200 0.060 0.000 1.053 98 S HN 0.121 8.382 8.310 0.058 0.084 0.482 99 D N 4.837 125.310 120.400 0.122 0.000 2.478 99 D HA 0.272 5.036 4.640 0.206 0.000 0.263 99 D C 0.678 177.026 176.300 0.080 0.000 1.153 99 D CA -1.249 52.839 54.000 0.147 0.000 1.038 99 D CB 1.130 42.020 40.800 0.151 0.000 1.120 99 D HN -0.229 8.426 8.370 0.086 -0.233 0.564 100 A N -2.108 120.745 122.820 0.056 0.000 2.252 100 A HA -0.051 4.284 4.320 0.025 0.000 0.207 100 A C -0.362 177.243 177.584 0.036 0.000 1.194 100 A CA 2.077 54.131 52.037 0.029 0.000 0.809 100 A CB -0.763 18.241 19.000 0.005 0.000 0.814 100 A HN 0.495 8.678 8.150 0.054 0.000 0.482 101 A N -3.535 119.314 122.820 0.049 0.000 2.324 101 A HA 0.115 4.461 4.320 0.043 0.000 0.220 101 A C 0.485 178.106 177.584 0.061 0.000 1.209 101 A CA -0.700 51.366 52.037 0.049 0.000 0.918 101 A CB 0.405 19.432 19.000 0.045 0.000 0.959 101 A HN -0.395 7.685 8.150 0.061 0.106 0.507 102 G N 0.636 109.476 108.800 0.067 0.000 2.272 102 G HA2 -0.347 3.660 3.960 0.078 0.000 0.280 102 G HA3 -0.347 3.673 3.960 0.100 0.000 0.280 102 G C -0.337 174.596 174.900 0.055 0.000 1.067 102 G CA 0.202 45.349 45.100 0.077 0.000 0.902 102 G HN -0.407 7.796 8.290 0.066 0.126 0.500 103 N N 0.860 119.585 118.700 0.043 0.000 2.149 103 N HA -0.259 4.494 4.740 0.022 0.000 0.215 103 N C 1.174 176.686 175.510 0.004 0.000 1.357 103 N CA 0.438 53.501 53.050 0.022 0.000 0.869 103 N CB -0.067 38.431 38.487 0.019 0.000 1.063 103 N HN -0.063 8.715 8.380 0.052 -0.367 0.439 104 G N -3.119 105.673 108.800 -0.012 0.000 2.902 104 G HA2 -0.181 3.755 3.960 -0.040 0.000 0.240 104 G HA3 -0.181 3.761 3.960 -0.029 0.000 0.240 104 G C -1.375 173.513 174.900 -0.019 0.000 1.244 104 G CA -0.767 44.317 45.100 -0.027 0.000 0.862 104 G HN 0.189 8.472 8.290 -0.011 0.000 0.603 105 P HA 0.103 4.532 4.420 0.015 0.000 0.276 105 P C -0.780 176.515 177.300 -0.010 0.000 1.261 105 P CA -0.616 62.484 63.100 -0.000 0.000 0.800 105 P CB 0.784 32.490 31.700 0.010 0.000 1.066 106 E N 0.600 120.804 120.200 0.006 0.000 4.126 106 E HA -0.006 4.326 4.350 -0.031 0.000 0.314 106 E C 0.206 176.782 176.600 -0.039 0.000 1.438 106 E CA -0.240 56.152 56.400 -0.012 0.000 1.682 106 E CB 0.536 30.243 29.700 0.012 0.000 1.454 106 E HN 0.242 8.623 8.360 0.035 0.000 0.810 107 G N -2.216 106.553 108.800 -0.051 0.000 5.310 107 G HA2 0.032 3.904 3.960 -0.147 0.000 0.203 107 G HA3 0.032 3.920 3.960 -0.120 0.000 0.203 107 G C -1.225 173.618 174.900 -0.094 0.000 0.800 107 G CA -0.066 44.970 45.100 -0.106 0.000 0.754 107 G HN 0.012 8.282 8.290 -0.033 0.000 0.308 108 V N 2.095 121.985 119.914 -0.039 0.000 2.192 108 V HA 0.094 4.192 4.120 -0.037 0.000 0.264 108 V C -1.871 174.226 176.094 0.005 0.000 1.155 108 V CA -1.466 60.825 62.300 -0.014 0.000 1.005 108 V CB 0.009 31.843 31.823 0.019 0.000 1.201 108 V HN -0.197 7.987 8.190 -0.010 0.000 0.468 109 A N 6.281 129.072 122.820 -0.049 0.000 2.475 109 A HA 0.121 4.640 4.320 -0.016 -0.208 0.293 109 A C -0.677 176.885 177.584 -0.037 0.000 1.252 109 A CA -0.233 51.779 52.037 -0.042 0.000 0.920 109 A CB -0.169 18.782 19.000 -0.081 0.000 1.125 109 A HN -0.097 7.994 8.150 -0.099 0.000 0.528 110 I N 3.919 124.451 120.570 -0.063 0.000 2.460 110 I HA -0.026 4.259 4.170 0.027 -0.098 0.298 110 I C -0.566 175.416 176.117 -0.225 0.000 0.989 110 I CA -1.240 60.059 61.300 -0.001 0.000 1.173 110 I CB 3.162 41.326 38.000 0.273 0.000 1.338 110 I HN -0.238 7.909 8.210 -0.106 0.000 0.456 111 S N 5.520 121.202 115.700 -0.031 0.000 2.400 111 S HA 0.035 4.396 4.470 -0.181 0.000 0.295 111 S C -0.881 173.836 174.600 0.196 0.000 1.113 111 S CA -0.589 57.593 58.200 -0.031 0.000 1.064 111 S CB 0.073 63.286 63.200 0.022 0.000 0.990 111 S HN -0.084 8.194 8.310 0.045 0.059 0.502 112 F N 5.251 125.230 119.950 0.048 0.000 2.375 112 F HA 0.048 4.599 4.527 0.039 0.000 0.333 112 F C 0.540 176.353 175.800 0.022 0.000 1.104 112 F CA -1.679 56.345 58.000 0.040 0.000 1.149 112 F CB 1.020 40.052 39.000 0.053 0.000 1.190 112 F HN -0.512 7.673 8.300 -0.191 0.000 0.533 113 N N 0.000 118.824 118.700 0.207 0.000 1.763 113 N HA 0.000 4.795 4.740 0.092 0.000 0.220 113 N CA 0.000 53.115 53.050 0.108 0.000 0.885 113 N CB 0.000 38.526 38.487 0.065 0.000 1.341 113 N HN 0.000 8.391 8.380 0.185 0.100 0.667