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 2k6v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMHTFYGTR LLNPKPVDFA LEGPQGPVRL SQFQDKVVLL FFGFTRCPDV DATA SEQUENCE CPTTLLALKR AYEKLPPKAQ ERVQVIFVSV DPERDPPEVA DRYAKAFHPS DATA SEQUENCE FLGLSGSPEA VREAAQTFGV FYQKSQYRGP GEYLVDHTAT TFVVKEGRLV DATA SEQUENCE LLYSPDKAEA TDRVVADLQA LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.760 3.960 -0.333 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.131 45.100 0.052 0.000 0.502 2 A N -1.356 121.470 122.820 0.010 0.000 4.238 2 A HA 0.389 4.699 4.320 -0.017 0.000 0.196 2 A C -0.974 176.619 177.584 0.015 0.000 0.732 2 A CA -0.128 51.932 52.037 0.038 0.000 0.721 2 A CB 1.060 20.127 19.000 0.112 0.000 1.642 2 A HN 0.153 8.262 8.150 -0.069 0.000 0.861 3 M N 1.474 121.114 119.600 0.067 0.000 3.593 3 M HA -0.060 4.397 4.480 -0.038 0.000 0.204 3 M C -0.931 175.414 176.300 0.076 0.000 1.569 3 M CA -0.670 54.643 55.300 0.021 0.000 1.694 3 M CB -2.544 30.054 32.600 -0.004 0.000 1.149 3 M HN 0.064 8.391 8.290 0.063 0.000 0.552 4 H N 2.517 121.510 119.070 -0.127 0.000 2.848 4 H HA 0.009 4.501 4.556 -0.106 0.000 0.341 4 H C -0.124 174.979 175.328 -0.376 0.000 1.060 4 H CA -0.378 55.570 56.048 -0.166 0.000 1.444 4 H CB 0.544 30.262 29.762 -0.073 0.000 1.446 4 H HN -0.277 7.963 8.280 0.025 0.055 0.583 5 T N 1.084 115.528 114.554 -0.183 0.000 2.770 5 T HA 0.194 4.202 4.350 -0.569 0.000 0.283 5 T C -0.527 174.097 174.700 -0.127 0.000 0.988 5 T CA -1.453 60.472 62.100 -0.291 0.000 0.957 5 T CB 0.997 69.781 68.868 -0.140 0.000 0.930 5 T HN -0.002 8.191 8.240 -0.079 0.000 0.443 6 F N 5.315 125.335 119.950 0.117 0.000 2.450 6 F HA -0.089 4.768 4.527 0.150 -0.240 0.339 6 F C -0.081 175.854 175.800 0.225 0.000 1.146 6 F CA -0.717 57.367 58.000 0.140 0.000 1.267 6 F CB 0.501 39.552 39.000 0.085 0.000 1.178 6 F HN 0.604 8.476 8.300 -0.713 0.000 0.585 7 Y N 1.793 122.268 120.300 0.292 0.000 2.540 7 Y HA 0.209 4.866 4.550 0.177 0.000 0.257 7 Y C -0.816 175.246 175.900 0.269 0.000 1.090 7 Y CA -0.806 57.432 58.100 0.230 0.000 1.242 7 Y CB 2.947 41.518 38.460 0.185 0.000 1.325 7 Y HN 0.349 9.317 8.280 0.516 -0.378 0.544 8 G N -1.337 107.575 108.800 0.186 0.000 2.528 8 G HA2 0.232 4.175 3.960 -0.028 0.000 0.289 8 G HA3 0.232 3.757 3.960 -0.726 0.000 0.289 8 G C -0.607 174.195 174.900 -0.163 0.000 1.192 8 G CA -0.869 44.120 45.100 -0.185 0.000 0.921 8 G HN -0.874 7.756 8.290 0.230 -0.202 0.512 9 T N 4.182 118.617 114.554 -0.197 0.000 3.185 9 T HA -0.175 4.125 4.350 -0.084 0.000 0.287 9 T C -0.570 174.024 174.700 -0.176 0.000 1.051 9 T CA 0.329 62.349 62.100 -0.134 0.000 1.051 9 T CB -0.471 68.340 68.868 -0.095 0.000 1.034 9 T HN 0.165 8.257 8.240 -0.247 0.000 0.685 10 R N 8.457 128.836 120.500 -0.202 0.000 2.489 10 R HA -0.169 3.992 4.340 -0.299 0.000 0.287 10 R C -0.586 175.607 176.300 -0.178 0.000 1.053 10 R CA 0.505 56.438 56.100 -0.279 0.000 1.036 10 R CB 0.471 30.467 30.300 -0.507 0.000 0.966 10 R HN -0.310 7.838 8.270 -0.160 0.026 0.432 11 L N 5.499 126.632 121.223 -0.150 0.000 2.375 11 L HA 0.191 4.493 4.340 -0.064 0.000 0.271 11 L C 0.183 177.002 176.870 -0.085 0.000 1.107 11 L CA -0.382 54.407 54.840 -0.085 0.000 0.806 11 L CB 0.643 42.675 42.059 -0.046 0.000 1.146 11 L HN -0.006 8.119 8.230 -0.175 0.000 0.447 12 L N 0.748 121.940 121.223 -0.051 0.000 2.189 12 L HA 0.036 4.347 4.340 -0.049 0.000 0.199 12 L C 0.647 177.503 176.870 -0.024 0.000 1.074 12 L CA 0.985 55.802 54.840 -0.038 0.000 0.783 12 L CB 0.360 42.405 42.059 -0.022 0.000 0.955 12 L HN 0.127 8.334 8.230 -0.037 0.000 0.460 13 N N 0.611 119.302 118.700 -0.015 0.000 2.420 13 N HA 0.217 4.953 4.740 -0.007 0.000 0.249 13 N C -2.093 173.415 175.510 -0.004 0.000 1.033 13 N CA -2.494 50.551 53.050 -0.007 0.000 0.944 13 N CB 0.858 39.343 38.487 -0.003 0.000 1.113 13 N HN -0.362 8.010 8.380 -0.013 0.000 0.502 14 P HA 0.137 4.642 4.420 0.013 -0.077 0.287 14 P C -1.191 176.119 177.300 0.017 0.000 1.294 14 P CA -0.571 62.534 63.100 0.010 0.000 0.776 14 P CB 1.209 32.913 31.700 0.008 0.000 0.889 15 K N 5.586 126.002 120.400 0.026 0.000 2.297 15 K HA 0.338 4.662 4.320 0.007 0.000 0.286 15 K C -1.501 175.106 176.600 0.012 0.000 1.053 15 K CA -2.780 53.517 56.287 0.016 0.000 0.940 15 K CB 0.929 33.439 32.500 0.017 0.000 1.019 15 K HN 0.119 8.391 8.250 0.038 0.000 0.475 16 P HA 0.106 4.666 4.420 0.005 -0.138 0.271 16 P C -0.815 176.457 177.300 -0.047 0.000 1.218 16 P CA -0.274 62.819 63.100 -0.012 0.000 0.780 16 P CB 0.527 32.219 31.700 -0.014 0.000 0.901 17 V N -3.455 116.424 119.914 -0.058 0.000 2.969 17 V HA 0.344 4.366 4.120 -0.162 0.000 0.304 17 V C -2.558 173.482 176.094 -0.090 0.000 1.192 17 V CA -1.772 60.445 62.300 -0.137 0.000 0.962 17 V CB 3.023 34.677 31.823 -0.283 0.000 1.045 17 V HN 0.642 8.818 8.190 -0.024 0.000 0.428 18 D N 2.103 122.445 120.400 -0.096 0.000 2.654 18 D HA 0.225 4.789 4.640 -0.128 0.000 0.231 18 D C -2.169 174.135 176.300 0.006 0.000 1.239 18 D CA -0.443 53.503 54.000 -0.090 0.000 0.790 18 D CB 2.966 43.705 40.800 -0.102 0.000 1.480 18 D HN -0.224 8.077 8.370 -0.114 0.000 0.442 19 F N -3.238 116.693 119.950 -0.032 0.000 2.726 19 F HA 0.348 4.854 4.527 -0.034 0.000 0.324 19 F C -2.448 173.362 175.800 0.017 0.000 1.140 19 F CA -2.606 55.387 58.000 -0.012 0.000 0.964 19 F CB 2.128 41.137 39.000 0.015 0.000 1.399 19 F HN -0.327 7.702 8.300 -0.451 0.000 0.491 20 A N -0.995 122.029 122.820 0.340 0.000 2.371 20 A HA 0.805 5.362 4.320 0.106 -0.174 0.311 20 A C -2.568 175.214 177.584 0.329 0.000 1.068 20 A CA -1.511 50.658 52.037 0.220 0.000 0.744 20 A CB 2.579 21.641 19.000 0.104 0.000 1.239 20 A HN 0.201 8.595 8.150 0.406 0.000 0.435 21 L N 1.239 122.626 121.223 0.273 0.000 2.397 21 L HA 0.503 4.935 4.340 0.152 0.000 0.251 21 L C -1.602 175.345 176.870 0.128 0.000 1.064 21 L CA -1.836 53.129 54.840 0.209 0.000 0.859 21 L CB 4.720 46.955 42.059 0.292 0.000 1.468 21 L HN 0.704 9.056 8.230 0.204 0.000 0.411 22 E N -1.318 118.939 120.200 0.094 0.000 2.222 22 E HA 0.407 4.801 4.350 0.073 0.000 0.267 22 E C -0.733 175.917 176.600 0.083 0.000 0.963 22 E CA -0.837 55.608 56.400 0.075 0.000 0.837 22 E CB 3.051 32.783 29.700 0.054 0.000 1.183 22 E HN 0.226 8.636 8.360 0.083 0.000 0.403 23 G N -1.277 107.570 108.800 0.078 0.000 2.798 23 G HA2 0.458 4.467 3.960 0.081 0.000 0.286 23 G HA3 0.458 4.475 3.960 0.095 0.000 0.286 23 G C -2.275 172.663 174.900 0.064 0.000 1.389 23 G CA -1.291 43.857 45.100 0.080 0.000 0.894 23 G HN -0.111 8.219 8.290 0.068 0.000 0.488 24 P HA 0.050 4.497 4.420 0.046 0.000 0.258 24 P C -1.439 175.887 177.300 0.043 0.000 1.559 24 P CA 0.363 63.492 63.100 0.050 0.000 0.855 24 P CB -1.148 30.582 31.700 0.050 0.000 1.594 25 Q N -2.768 117.059 119.800 0.044 0.000 1.647 25 Q HA 0.090 4.449 4.340 0.032 0.000 0.172 25 Q C -0.901 175.120 176.000 0.034 0.000 0.646 25 Q CA 0.131 55.957 55.803 0.038 0.000 0.718 25 Q CB 2.357 31.120 28.738 0.042 0.000 1.190 25 Q HN 0.125 8.309 8.270 0.048 0.116 0.379 26 G N 0.051 108.874 108.800 0.040 0.000 2.342 26 G HA2 0.229 4.206 3.960 0.028 0.000 0.297 26 G HA3 0.229 4.205 3.960 0.026 0.000 0.297 26 G C -3.496 171.428 174.900 0.040 0.000 1.313 26 G CA -0.007 45.113 45.100 0.032 0.000 0.830 26 G HN -0.842 7.477 8.290 0.049 0.000 0.506 27 P HA 0.327 4.901 4.420 0.050 -0.124 0.278 27 P C -1.279 176.038 177.300 0.028 0.000 1.238 27 P CA -0.683 62.437 63.100 0.034 0.000 0.794 27 P CB 1.119 32.831 31.700 0.021 0.000 0.955 28 V N 2.379 122.321 119.914 0.047 0.000 2.925 28 V HA 0.406 4.515 4.120 -0.020 0.000 0.311 28 V C -1.328 174.758 176.094 -0.014 0.000 1.104 28 V CA -1.501 60.821 62.300 0.036 0.000 0.954 28 V CB 4.527 36.434 31.823 0.140 0.000 1.022 28 V HN 0.873 8.998 8.190 0.071 0.107 0.427 29 R N 1.950 122.366 120.500 -0.141 0.000 2.837 29 R HA 0.796 5.068 4.340 -0.376 -0.158 0.271 29 R C 0.676 176.716 176.300 -0.432 0.000 0.993 29 R CA -1.606 54.309 56.100 -0.309 0.000 0.931 29 R CB 2.892 33.054 30.300 -0.229 0.000 1.206 29 R HN 0.212 8.380 8.270 -0.170 0.000 0.474 30 L N 2.941 123.714 121.223 -0.749 0.000 2.201 30 L HA -0.142 4.155 4.340 -0.071 0.000 0.212 30 L C 0.994 177.773 176.870 -0.151 0.000 1.105 30 L CA 1.853 56.458 54.840 -0.391 0.000 0.775 30 L CB 0.130 41.897 42.059 -0.488 0.000 0.913 30 L HN 0.332 8.128 8.230 -0.969 -0.148 0.440 31 S N -1.739 113.835 115.700 -0.210 0.000 2.537 31 S HA -0.211 4.199 4.470 -0.100 0.000 0.240 31 S C 1.391 175.851 174.600 -0.232 0.000 0.981 31 S CA 2.533 60.637 58.200 -0.160 0.000 0.948 31 S CB -0.628 62.491 63.200 -0.135 0.000 0.759 31 S HN -0.059 8.404 8.310 -0.266 -0.313 0.531 32 Q N -0.136 119.412 119.800 -0.419 0.000 2.436 32 Q HA -0.099 3.959 4.340 -0.469 0.000 0.209 32 Q C 0.446 175.962 176.000 -0.807 0.000 0.965 32 Q CA 1.811 57.178 55.803 -0.727 0.000 0.910 32 Q CB 0.338 28.378 28.738 -1.162 0.000 0.980 32 Q HN -0.248 7.590 8.270 -0.417 0.182 0.491 33 F N -4.839 115.097 119.950 -0.024 0.000 2.859 33 F HA 0.351 4.893 4.527 0.024 0.000 0.324 33 F C -0.106 175.707 175.800 0.021 0.000 1.158 33 F CA -1.431 56.576 58.000 0.012 0.000 1.147 33 F CB -0.040 38.977 39.000 0.030 0.000 1.137 33 F HN -0.063 7.971 8.300 -0.153 0.174 0.516 34 Q N 1.315 121.179 119.800 0.106 0.000 2.364 34 Q HA -0.380 4.028 4.340 0.113 0.000 0.207 34 Q C 0.770 176.820 176.000 0.084 0.000 0.970 34 Q CA 2.730 58.583 55.803 0.084 0.000 0.888 34 Q CB -0.308 28.447 28.738 0.028 0.000 0.951 34 Q HN -0.015 8.267 8.270 0.021 0.000 0.469 35 D N -1.192 119.259 120.400 0.086 0.000 2.219 35 D HA -0.168 4.509 4.640 0.061 0.000 0.205 35 D C -0.017 176.342 176.300 0.098 0.000 0.970 35 D CA 1.548 55.596 54.000 0.080 0.000 0.851 35 D CB 0.110 40.955 40.800 0.074 0.000 0.943 35 D HN 0.075 8.456 8.370 0.087 0.042 0.488 36 K N -2.457 118.023 120.400 0.133 0.000 2.109 36 K HA 0.164 4.617 4.320 0.113 -0.065 0.243 36 K C -0.578 176.092 176.600 0.117 0.000 1.006 36 K CA -1.940 54.427 56.287 0.133 0.000 0.917 36 K CB 1.818 34.420 32.500 0.170 0.000 1.081 36 K HN -0.513 7.672 8.250 0.162 0.163 0.468 37 V N 1.816 121.792 119.914 0.104 0.000 2.222 37 V HA 0.179 4.517 4.120 0.094 -0.162 0.253 37 V C -0.543 175.611 176.094 0.100 0.000 1.210 37 V CA -0.279 62.078 62.300 0.096 0.000 1.079 37 V CB -1.319 30.555 31.823 0.085 0.000 1.265 37 V HN 0.765 8.904 8.190 0.104 0.114 0.494 38 V N 7.359 127.337 119.914 0.107 0.000 2.465 38 V HA 0.253 4.581 4.120 0.050 -0.178 0.279 38 V C -0.959 175.183 176.094 0.080 0.000 1.045 38 V CA -1.187 61.162 62.300 0.082 0.000 0.938 38 V CB 1.615 33.501 31.823 0.106 0.000 0.986 38 V HN 0.808 9.072 8.190 0.123 0.000 0.467 39 L N 7.761 129.004 121.223 0.034 0.000 2.259 39 L HA 0.316 4.823 4.340 0.043 -0.140 0.288 39 L C -1.675 175.188 176.870 -0.011 0.000 1.051 39 L CA -0.963 53.885 54.840 0.013 0.000 0.824 39 L CB 0.712 42.755 42.059 -0.026 0.000 1.206 39 L HN 0.395 8.629 8.230 0.006 0.000 0.429 40 L N 5.129 126.363 121.223 0.019 0.000 2.264 40 L HA 0.599 5.059 4.340 -0.058 -0.155 0.289 40 L C -2.018 174.894 176.870 0.071 0.000 1.044 40 L CA -1.246 53.577 54.840 -0.029 0.000 0.807 40 L CB 1.239 43.201 42.059 -0.162 0.000 1.192 40 L HN 0.614 8.872 8.230 0.047 0.000 0.425 41 F N 7.660 127.453 119.950 -0.263 0.000 2.493 41 F HA 0.540 5.184 4.527 -0.050 -0.147 0.329 41 F C -2.568 172.896 175.800 -0.561 0.000 1.126 41 F CA -3.695 54.167 58.000 -0.231 0.000 0.937 41 F CB 3.856 42.761 39.000 -0.158 0.000 1.146 41 F HN 0.807 9.033 8.300 -0.123 0.000 0.442 42 F N 7.006 126.776 119.950 -0.300 0.000 2.334 42 F HA 0.729 4.989 4.527 -0.795 -0.210 0.367 42 F C -0.807 174.493 175.800 -0.833 0.000 1.115 42 F CA -1.387 56.263 58.000 -0.584 0.000 1.116 42 F CB 1.121 39.989 39.000 -0.220 0.000 1.230 42 F HN -0.151 8.479 8.300 0.551 0.000 0.484 43 G N 1.984 110.057 108.800 -1.213 0.000 2.727 43 G HA2 0.505 3.947 3.960 -0.863 0.000 0.289 43 G HA3 0.505 3.979 3.960 -0.810 0.000 0.289 43 G C -3.321 171.263 174.900 -0.527 0.000 1.418 43 G CA -1.107 43.450 45.100 -0.904 0.000 0.818 43 G HN 0.161 7.507 8.290 -1.573 0.000 0.486 44 F N -0.652 119.076 119.950 -0.370 0.000 2.443 44 F HA 0.747 5.340 4.527 -0.110 -0.132 0.335 44 F C 1.195 176.954 175.800 -0.067 0.000 1.104 44 F CA -4.437 53.478 58.000 -0.141 0.000 1.013 44 F CB 3.177 42.093 39.000 -0.140 0.000 1.136 44 F HN -0.490 7.742 8.300 -0.113 0.000 0.470 45 T N 5.661 120.143 114.554 -0.121 0.000 2.607 45 T HA -0.380 3.283 4.350 -1.145 0.000 0.267 45 T C 1.442 175.609 174.700 -0.887 0.000 1.049 45 T CA 3.480 65.089 62.100 -0.818 0.000 1.162 45 T CB 0.009 68.432 68.868 -0.742 0.000 0.863 45 T HN 0.874 9.685 8.240 0.264 -0.413 0.424 46 R N 2.113 121.942 120.500 -1.118 0.000 4.902 46 R HA -0.045 4.012 4.340 -0.471 0.000 0.201 46 R C -0.348 175.418 176.300 -0.890 0.000 2.020 46 R CA -0.516 55.002 56.100 -0.969 0.000 1.674 46 R CB -2.013 27.753 30.300 -0.889 0.000 1.349 46 R HN 0.302 7.765 8.270 -1.345 0.000 0.813 47 C N 0.626 119.643 119.300 -0.471 0.000 2.827 47 C HA -0.061 4.402 4.460 0.005 0.000 0.287 47 C C 0.379 175.353 174.990 -0.027 0.000 1.497 47 C CA 0.116 59.067 59.018 -0.111 0.000 2.161 47 C CB -0.284 27.451 27.740 -0.009 0.000 2.120 47 C HN -0.086 7.771 8.230 -0.453 0.101 0.676 48 P HA -0.007 4.439 4.420 0.043 0.000 0.216 48 P C -1.170 176.160 177.300 0.050 0.000 1.156 48 P CA 2.112 65.245 63.100 0.054 0.000 0.855 48 P CB 0.177 31.920 31.700 0.073 0.000 0.786 49 D N -4.548 115.890 120.400 0.062 0.000 2.151 49 D HA -0.104 4.578 4.640 0.069 0.000 0.260 49 D C 0.687 177.033 176.300 0.075 0.000 1.358 49 D CA 0.034 54.074 54.000 0.066 0.000 1.309 49 D CB 0.533 41.367 40.800 0.057 0.000 2.149 49 D HN -0.453 7.962 8.370 0.075 0.000 0.379 50 V N 2.392 122.360 119.914 0.090 0.000 2.313 50 V HA -0.505 3.671 4.120 0.093 0.000 0.261 50 V C 1.414 177.621 176.094 0.188 0.000 1.096 50 V CA 2.781 65.158 62.300 0.128 0.000 1.090 50 V CB 0.030 31.950 31.823 0.162 0.000 0.683 50 V HN 0.153 8.390 8.190 0.079 0.000 0.452 51 C N -2.041 117.356 119.300 0.162 0.000 2.473 51 C HA -0.217 4.495 4.460 0.420 0.000 0.279 51 C C -0.252 174.764 174.990 0.043 0.000 1.250 51 C CA 5.483 64.602 59.018 0.169 0.000 1.713 51 C CB -2.179 25.556 27.740 -0.007 0.000 2.066 51 C HN 0.303 8.574 8.230 0.111 0.025 0.474 52 P HA -0.218 3.729 4.420 -0.788 0.000 0.216 52 P C 1.314 178.344 177.300 -0.451 0.000 1.150 52 P CA 2.951 65.875 63.100 -0.293 0.000 0.837 52 P CB -0.578 31.262 31.700 0.234 0.000 0.786 53 T N 1.401 115.883 114.554 -0.119 0.000 2.643 53 T HA -0.403 3.916 4.350 -0.052 0.000 0.264 53 T C 2.208 176.841 174.700 -0.111 0.000 1.045 53 T CA 5.103 67.160 62.100 -0.072 0.000 1.155 53 T CB -0.319 68.549 68.868 -0.001 0.000 0.863 53 T HN -0.484 7.746 8.240 -0.017 0.000 0.420 54 T N 4.985 119.493 114.554 -0.077 0.000 2.720 54 T HA -0.428 3.819 4.350 -0.172 0.000 0.268 54 T C 1.476 176.081 174.700 -0.159 0.000 1.037 54 T CA 5.528 67.538 62.100 -0.150 0.000 1.144 54 T CB -0.154 68.571 68.868 -0.238 0.000 0.864 54 T HN -0.103 8.145 8.240 -0.000 -0.008 0.444 55 L N 0.220 121.356 121.223 -0.144 0.000 2.131 55 L HA -0.321 4.063 4.340 0.073 0.000 0.210 55 L C 1.840 178.678 176.870 -0.053 0.000 1.092 55 L CA 3.005 57.792 54.840 -0.088 0.000 0.759 55 L CB -0.448 41.474 42.059 -0.229 0.000 0.903 55 L HN -0.151 8.004 8.230 -0.126 0.000 0.435 56 L N -0.743 120.334 121.223 -0.244 0.000 2.056 56 L HA -0.363 4.137 4.340 0.266 0.000 0.207 56 L C 1.208 178.106 176.870 0.046 0.000 1.078 56 L CA 3.171 58.046 54.840 0.058 0.000 0.749 56 L CB -0.229 41.900 42.059 0.117 0.000 0.901 56 L HN -0.300 7.554 8.230 -0.445 0.108 0.433 57 A N -0.091 122.717 122.820 -0.020 0.000 1.877 57 A HA -0.270 4.043 4.320 -0.013 0.000 0.216 57 A C 2.245 179.822 177.584 -0.010 0.000 1.186 57 A CA 2.888 54.906 52.037 -0.032 0.000 0.620 57 A CB -0.457 18.491 19.000 -0.087 0.000 0.822 57 A HN -0.292 7.745 8.150 -0.067 0.073 0.443 58 L N -2.566 118.652 121.223 -0.008 0.000 2.013 58 L HA -0.483 3.863 4.340 0.010 0.000 0.212 58 L C 2.270 179.273 176.870 0.222 0.000 1.073 58 L CA 3.155 58.034 54.840 0.065 0.000 0.753 58 L CB -0.459 41.602 42.059 0.003 0.000 0.890 58 L HN 0.461 8.656 8.230 -0.058 0.000 0.432 59 K N -1.905 118.660 120.400 0.275 0.000 2.155 59 K HA -0.261 4.055 4.320 -0.007 0.000 0.203 59 K C 2.249 178.834 176.600 -0.025 0.000 1.052 59 K CA 2.492 58.795 56.287 0.028 0.000 0.948 59 K CB -0.879 31.499 32.500 -0.204 0.000 0.728 59 K HN -0.137 8.292 8.250 0.299 0.000 0.448 60 R N -0.930 119.586 120.500 0.027 0.000 2.120 60 R HA -0.176 4.355 4.340 0.005 -0.188 0.234 60 R C 1.833 178.151 176.300 0.029 0.000 1.123 60 R CA 2.505 58.616 56.100 0.018 0.000 0.975 60 R CB -0.593 29.718 30.300 0.018 0.000 0.866 60 R HN 0.058 8.286 8.270 0.052 0.074 0.446 61 A N -1.600 121.250 122.820 0.049 0.000 1.872 61 A HA -0.188 4.150 4.320 0.030 0.000 0.214 61 A C 1.928 179.565 177.584 0.089 0.000 1.187 61 A CA 2.439 54.510 52.037 0.057 0.000 0.614 61 A CB -0.231 18.803 19.000 0.057 0.000 0.826 61 A HN -0.171 8.004 8.150 0.054 0.007 0.442 62 Y N 0.200 120.488 120.300 -0.020 0.000 2.207 62 Y HA -0.426 4.137 4.550 0.022 0.000 0.287 62 Y C 2.338 178.200 175.900 -0.064 0.000 1.156 62 Y CA 3.290 61.371 58.100 -0.031 0.000 1.182 62 Y CB 0.103 38.525 38.460 -0.063 0.000 0.979 62 Y HN -0.351 8.069 8.280 0.234 0.000 0.521 63 E N -3.870 116.420 120.200 0.150 0.000 2.333 63 E HA -0.260 4.165 4.350 0.126 0.000 0.198 63 E C 0.697 177.311 176.600 0.024 0.000 1.007 63 E CA 1.994 58.440 56.400 0.077 0.000 0.845 63 E CB -0.262 29.452 29.700 0.024 0.000 0.766 63 E HN -0.137 8.286 8.360 0.105 0.000 0.507 64 K N -2.307 118.096 120.400 0.006 0.000 2.361 64 K HA -0.070 4.244 4.320 -0.009 0.000 0.196 64 K C -0.466 176.113 176.600 -0.035 0.000 1.039 64 K CA -0.048 56.231 56.287 -0.013 0.000 1.001 64 K CB 0.646 33.140 32.500 -0.010 0.000 0.795 64 K HN -0.470 7.602 8.250 0.019 0.190 0.495 65 L N 0.918 122.097 121.223 -0.073 0.000 2.375 65 L HA 0.235 4.536 4.340 -0.066 0.000 0.271 65 L C -1.459 175.356 176.870 -0.092 0.000 1.107 65 L CA -2.376 52.402 54.840 -0.103 0.000 0.806 65 L CB -0.434 41.510 42.059 -0.193 0.000 1.146 65 L HN -0.710 7.303 8.230 -0.087 0.165 0.447 66 P HA 0.273 4.674 4.420 -0.031 0.000 0.272 66 P C -1.008 176.257 177.300 -0.058 0.000 1.240 66 P CA -1.761 61.314 63.100 -0.042 0.000 0.791 66 P CB -0.272 31.415 31.700 -0.021 0.000 0.978 67 P HA -0.223 4.180 4.420 -0.029 0.000 0.218 67 P C 0.943 178.232 177.300 -0.019 0.000 1.148 67 P CA 2.675 65.763 63.100 -0.020 0.000 0.822 67 P CB 0.186 31.890 31.700 0.006 0.000 0.784 68 K N -4.489 115.903 120.400 -0.013 0.000 2.361 68 K HA -0.003 4.321 4.320 0.006 0.000 0.196 68 K C 1.015 177.611 176.600 -0.006 0.000 1.039 68 K CA 0.801 57.087 56.287 -0.002 0.000 1.001 68 K CB -0.959 31.545 32.500 0.007 0.000 0.795 68 K HN 0.128 8.334 8.250 -0.014 0.036 0.495 69 A N -0.707 122.097 122.820 -0.027 0.000 1.898 69 A HA -0.166 4.152 4.320 -0.004 0.000 0.214 69 A C 2.076 179.622 177.584 -0.062 0.000 1.183 69 A CA 2.604 54.622 52.037 -0.032 0.000 0.622 69 A CB -0.159 18.817 19.000 -0.039 0.000 0.824 69 A HN -0.586 7.540 8.150 -0.040 0.000 0.444 70 Q N -1.800 117.916 119.800 -0.140 0.000 2.224 70 Q HA -0.363 3.819 4.340 -0.262 0.000 0.203 70 Q C 2.381 178.370 176.000 -0.018 0.000 0.970 70 Q CA 2.714 58.380 55.803 -0.228 0.000 0.865 70 Q CB -0.570 27.827 28.738 -0.568 0.000 0.922 70 Q HN -0.253 7.927 8.270 -0.150 0.000 0.445 71 E N 0.092 120.305 120.200 0.020 0.000 2.333 71 E HA -0.366 4.041 4.350 0.096 0.000 0.200 71 E C 1.585 178.234 176.600 0.081 0.000 1.010 71 E CA 2.699 59.139 56.400 0.067 0.000 0.841 71 E CB -0.572 29.160 29.700 0.052 0.000 0.757 71 E HN -0.494 7.863 8.360 -0.004 0.000 0.508 72 R N -4.041 116.497 120.500 0.064 0.000 2.334 72 R HA 0.104 4.497 4.340 0.089 0.000 0.212 72 R C -1.120 175.239 176.300 0.097 0.000 0.897 72 R CA 0.649 56.795 56.100 0.078 0.000 1.056 72 R CB 1.506 31.841 30.300 0.059 0.000 1.046 72 R HN -0.055 8.055 8.270 0.034 0.181 0.513 73 V N -0.798 119.182 119.914 0.110 0.000 2.409 73 V HA 0.402 4.797 4.120 0.136 -0.194 0.291 73 V C -1.484 174.776 176.094 0.276 0.000 1.020 73 V CA -1.253 61.142 62.300 0.157 0.000 0.848 73 V CB 1.514 33.406 31.823 0.116 0.000 0.990 73 V HN -0.095 8.011 8.190 0.097 0.142 0.430 74 Q N 4.592 124.511 119.800 0.199 0.000 2.456 74 Q HA 0.400 4.921 4.340 0.302 0.000 0.284 74 Q C -1.929 174.085 176.000 0.025 0.000 1.061 74 Q CA -1.532 54.363 55.803 0.153 0.000 0.799 74 Q CB 5.231 33.977 28.738 0.014 0.000 1.445 74 Q HN -0.407 7.945 8.270 0.136 0.000 0.411 75 V N 0.429 120.309 119.914 -0.058 0.000 2.604 75 V HA 0.606 4.776 4.120 -0.184 -0.160 0.305 75 V C -1.735 174.208 176.094 -0.251 0.000 1.043 75 V CA -1.405 60.736 62.300 -0.266 0.000 0.888 75 V CB 2.541 33.892 31.823 -0.787 0.000 0.995 75 V HN 0.049 8.260 8.190 0.035 0.000 0.429 76 I N 4.311 124.772 120.570 -0.182 0.000 2.436 76 I HA 0.587 4.892 4.170 -0.075 -0.180 0.289 76 I C -1.804 174.282 176.117 -0.051 0.000 1.010 76 I CA -2.958 58.281 61.300 -0.101 0.000 1.098 76 I CB 1.940 39.898 38.000 -0.071 0.000 1.266 76 I HN 0.905 9.023 8.210 -0.152 0.000 0.434 77 F N 8.985 128.832 119.950 -0.172 0.000 2.391 77 F HA 0.467 4.997 4.527 -0.252 -0.155 0.359 77 F C -2.100 173.517 175.800 -0.306 0.000 1.122 77 F CA -1.905 55.957 58.000 -0.230 0.000 1.120 77 F CB 2.223 41.123 39.000 -0.167 0.000 1.142 77 F HN 0.661 9.040 8.300 0.131 0.000 0.483 78 V N 9.850 129.254 119.914 -0.851 0.000 2.394 78 V HA 0.473 4.513 4.120 -0.452 -0.192 0.282 78 V C -0.534 174.998 176.094 -0.936 0.000 1.031 78 V CA -1.507 60.291 62.300 -0.837 0.000 0.881 78 V CB 2.034 33.120 31.823 -1.228 0.000 0.982 78 V HN 1.065 8.559 8.190 -1.159 0.000 0.451 79 S N 6.178 121.593 115.700 -0.475 0.000 2.589 79 S HA 0.278 4.715 4.470 -0.404 -0.209 0.265 79 S C 0.320 174.686 174.600 -0.390 0.000 1.342 79 S CA 0.769 58.765 58.200 -0.339 0.000 1.005 79 S CB 1.373 64.530 63.200 -0.072 0.000 0.909 79 S HN 0.333 8.471 8.310 -0.287 0.000 0.555 80 V N -6.548 113.154 119.914 -0.354 0.000 3.432 80 V HA 0.455 4.323 4.120 -0.421 0.000 0.298 80 V C -0.859 175.077 176.094 -0.264 0.000 1.464 80 V CA -1.517 60.569 62.300 -0.357 0.000 1.046 80 V CB 0.957 32.530 31.823 -0.416 0.000 0.887 80 V HN -0.251 7.761 8.190 -0.297 0.000 0.441 81 D N 0.220 120.442 120.400 -0.298 0.000 2.846 81 D HA 0.444 4.953 4.640 -0.218 0.000 0.279 81 D C -1.703 174.465 176.300 -0.219 0.000 1.222 81 D CA -2.639 51.150 54.000 -0.352 0.000 0.769 81 D CB 1.528 41.819 40.800 -0.848 0.000 1.299 81 D HN -0.865 7.355 8.370 -0.251 0.000 0.537 82 P HA 0.112 4.686 4.420 -0.025 -0.169 0.234 82 P C 0.175 177.468 177.300 -0.012 0.000 1.167 82 P CA 0.944 64.020 63.100 -0.040 0.000 0.763 82 P CB 0.403 32.088 31.700 -0.024 0.000 0.835 83 E N -2.602 117.589 120.200 -0.014 0.000 2.511 83 E HA -0.137 4.234 4.350 0.035 0.000 0.196 83 E C 0.874 177.498 176.600 0.040 0.000 1.066 83 E CA 1.316 57.736 56.400 0.033 0.000 0.871 83 E CB -0.250 29.507 29.700 0.095 0.000 0.863 83 E HN -0.405 7.988 8.360 -0.048 -0.062 0.520 84 R N -3.072 117.438 120.500 0.016 0.000 2.702 84 R HA 0.122 4.526 4.340 0.107 0.000 0.223 84 R C -0.570 175.845 176.300 0.191 0.000 0.953 84 R CA 0.595 56.757 56.100 0.103 0.000 1.068 84 R CB 2.768 33.154 30.300 0.142 0.000 1.600 84 R HN -0.345 7.723 8.270 -0.035 0.181 0.602 85 D N 1.852 122.340 120.400 0.147 0.000 2.505 85 D HA 0.577 5.363 4.640 0.244 0.000 0.242 85 D C -2.109 174.253 176.300 0.104 0.000 1.136 85 D CA -3.052 51.066 54.000 0.198 0.000 0.954 85 D CB 1.438 42.398 40.800 0.266 0.000 1.002 85 D HN 0.269 8.545 8.370 0.020 0.107 0.512 86 P HA 0.428 4.880 4.420 0.053 0.000 0.274 86 P C -1.250 176.091 177.300 0.069 0.000 1.231 86 P CA -1.106 62.034 63.100 0.066 0.000 0.790 86 P CB 0.250 31.986 31.700 0.060 0.000 0.951 87 P HA -0.268 4.196 4.420 0.074 0.000 0.218 87 P C 1.684 179.024 177.300 0.067 0.000 1.148 87 P CA 2.691 65.830 63.100 0.065 0.000 0.822 87 P CB 0.110 31.845 31.700 0.058 0.000 0.784 88 E N -2.457 117.778 120.200 0.059 0.000 2.110 88 E HA -0.308 4.073 4.350 0.051 0.000 0.193 88 E C 2.403 179.039 176.600 0.062 0.000 0.988 88 E CA 3.198 59.631 56.400 0.054 0.000 0.804 88 E CB -0.489 29.238 29.700 0.045 0.000 0.745 88 E HN 0.327 8.707 8.360 0.054 0.013 0.458 89 V N 0.419 120.376 119.914 0.072 0.000 2.323 89 V HA -0.436 3.736 4.120 0.088 0.000 0.244 89 V C 1.427 177.576 176.094 0.093 0.000 1.041 89 V CA 3.713 66.067 62.300 0.089 0.000 1.025 89 V CB -0.125 31.756 31.823 0.097 0.000 0.656 89 V HN -0.123 7.971 8.190 0.072 0.139 0.451 90 A N -0.468 122.393 122.820 0.068 0.000 1.903 90 A HA -0.459 3.797 4.320 -0.107 0.000 0.219 90 A C 1.481 179.086 177.584 0.035 0.000 1.191 90 A CA 3.460 55.515 52.037 0.030 0.000 0.638 90 A CB -1.034 18.050 19.000 0.140 0.000 0.823 90 A HN -0.288 7.912 8.150 0.083 0.000 0.451 91 D N -2.431 118.014 120.400 0.075 0.000 2.097 91 D HA -0.228 4.553 4.640 0.094 -0.084 0.197 91 D C 2.315 178.661 176.300 0.078 0.000 0.984 91 D CA 3.203 57.252 54.000 0.081 0.000 0.826 91 D CB 0.205 41.049 40.800 0.074 0.000 0.973 91 D HN -0.268 8.148 8.370 0.077 0.000 0.460 92 R N -0.886 119.654 120.500 0.067 0.000 2.092 92 R HA -0.366 3.983 4.340 0.015 0.000 0.231 92 R C 2.438 178.766 176.300 0.048 0.000 1.119 92 R CA 3.512 59.635 56.100 0.038 0.000 0.970 92 R CB 0.027 30.340 30.300 0.021 0.000 0.864 92 R HN -0.673 7.637 8.270 0.068 0.000 0.440 93 Y N 0.392 120.666 120.300 -0.045 0.000 2.145 93 Y HA -0.469 4.065 4.550 -0.026 0.000 0.286 93 Y C 1.347 177.274 175.900 0.045 0.000 1.145 93 Y CA 3.273 61.348 58.100 -0.041 0.000 1.148 93 Y CB -0.147 38.239 38.460 -0.124 0.000 0.981 93 Y HN -0.096 8.293 8.280 0.181 0.000 0.507 94 A N -2.249 120.721 122.820 0.251 0.000 1.877 94 A HA -0.440 4.162 4.320 0.470 0.000 0.216 94 A C 1.772 179.550 177.584 0.323 0.000 1.186 94 A CA 3.094 55.338 52.037 0.345 0.000 0.620 94 A CB -0.839 18.304 19.000 0.240 0.000 0.822 94 A HN -0.282 7.952 8.150 0.139 0.000 0.443 95 K N -0.814 119.664 120.400 0.131 0.000 2.152 95 K HA -0.241 4.219 4.320 -0.079 -0.188 0.206 95 K C 1.194 177.730 176.600 -0.108 0.000 1.048 95 K CA 2.303 58.577 56.287 -0.022 0.000 0.933 95 K CB -0.202 32.277 32.500 -0.034 0.000 0.721 95 K HN -0.063 8.261 8.250 0.122 0.000 0.447 96 A N -3.375 119.369 122.820 -0.127 0.000 2.067 96 A HA -0.139 4.012 4.320 -0.282 0.000 0.219 96 A C 1.562 178.825 177.584 -0.536 0.000 1.158 96 A CA 1.999 53.844 52.037 -0.320 0.000 0.661 96 A CB -0.332 18.421 19.000 -0.411 0.000 0.801 96 A HN -0.361 7.645 8.150 -0.054 0.111 0.452 97 F N -4.345 115.553 119.950 -0.087 0.000 2.219 97 F HA -0.030 4.454 4.527 -0.071 0.000 0.294 97 F C 0.188 175.877 175.800 -0.185 0.000 1.086 97 F CA 2.609 60.562 58.000 -0.079 0.000 1.330 97 F CB 1.594 40.632 39.000 0.063 0.000 1.047 97 F HN -0.722 7.494 8.300 0.075 0.129 0.495 98 H N -1.828 116.996 119.070 -0.410 0.000 3.151 98 H HA 0.266 4.555 4.556 -0.445 0.000 0.333 98 H C -2.269 172.702 175.328 -0.595 0.000 1.093 98 H CA -1.099 54.545 56.048 -0.674 0.000 1.342 98 H CB 2.457 31.500 29.762 -1.199 0.000 1.983 98 H HN -0.447 7.729 8.280 -0.174 0.000 0.503 99 P HA 0.041 4.274 4.420 -0.311 0.000 0.229 99 P C -0.741 176.256 177.300 -0.506 0.000 1.160 99 P CA 1.192 63.993 63.100 -0.498 0.000 0.777 99 P CB 0.258 31.765 31.700 -0.320 0.000 0.814 100 S N -3.324 111.828 115.700 -0.912 0.000 2.786 100 S HA -0.006 4.353 4.470 -0.186 0.000 0.223 100 S C -0.783 173.856 174.600 0.064 0.000 0.956 100 S CA -0.072 57.892 58.200 -0.393 0.000 0.961 100 S CB -0.320 62.644 63.200 -0.394 0.000 0.784 100 S HN -0.237 6.856 8.310 -1.971 0.034 0.519 101 F N -1.682 118.150 119.950 -0.196 0.000 2.470 101 F HA 0.618 5.280 4.527 -0.029 -0.153 0.329 101 F C -1.250 174.533 175.800 -0.029 0.000 1.072 101 F CA -3.578 54.392 58.000 -0.050 0.000 0.989 101 F CB 2.441 41.458 39.000 0.027 0.000 1.193 101 F HN -0.784 7.348 8.300 -0.089 0.114 0.481 102 L N 0.949 122.264 121.223 0.154 0.000 2.401 102 L HA 0.908 5.526 4.340 0.115 -0.209 0.266 102 L C -1.917 175.023 176.870 0.117 0.000 0.991 102 L CA -1.913 52.992 54.840 0.108 0.000 0.818 102 L CB 4.677 46.780 42.059 0.074 0.000 1.321 102 L HN -0.012 8.274 8.230 0.093 0.000 0.413 103 G N 3.570 112.445 108.800 0.125 0.000 2.417 103 G HA2 0.753 5.003 3.960 0.208 0.000 0.320 103 G HA3 0.753 4.902 3.960 0.135 -0.108 0.320 103 G C -1.983 172.991 174.900 0.122 0.000 1.204 103 G CA -1.106 44.084 45.100 0.149 0.000 0.923 103 G HN 0.038 8.678 8.290 0.112 -0.283 0.466 104 L N 4.840 126.126 121.223 0.105 0.000 2.325 104 L HA 0.543 5.042 4.340 0.085 -0.108 0.281 104 L C -1.479 175.402 176.870 0.019 0.000 1.004 104 L CA -0.948 53.933 54.840 0.068 0.000 0.823 104 L CB 1.950 44.057 42.059 0.082 0.000 1.236 104 L HN 0.828 9.123 8.230 0.108 0.000 0.415 105 S N 2.309 118.028 115.700 0.032 0.000 2.607 105 S HA 0.216 4.664 4.470 -0.038 0.000 0.273 105 S C -1.878 172.734 174.600 0.020 0.000 1.148 105 S CA -1.615 56.588 58.200 0.005 0.000 0.833 105 S CB 1.620 64.834 63.200 0.023 0.000 1.130 105 S HN -0.245 8.096 8.310 0.051 0.000 0.470 106 G N -0.816 107.989 108.800 0.009 0.000 2.441 106 G HA2 0.094 4.069 3.960 0.025 0.000 0.225 106 G HA3 0.094 4.279 3.960 0.029 -0.208 0.225 106 G C -2.057 172.852 174.900 0.015 0.000 1.200 106 G CA -0.022 45.090 45.100 0.021 0.000 0.947 106 G HN 0.083 8.368 8.290 -0.008 0.000 0.484 107 S N 1.987 117.700 115.700 0.022 0.000 2.563 107 S HA 0.088 4.569 4.470 0.019 0.000 0.294 107 S C 0.472 175.086 174.600 0.022 0.000 1.279 107 S CA -0.231 57.982 58.200 0.022 0.000 1.069 107 S CB 0.063 63.278 63.200 0.025 0.000 0.828 107 S HN -0.167 8.738 8.310 0.027 -0.578 0.497 108 P HA -0.044 4.402 4.420 0.043 0.000 0.221 108 P C 1.439 178.781 177.300 0.070 0.000 1.150 108 P CA 2.096 65.225 63.100 0.048 0.000 0.800 108 P CB 0.188 31.915 31.700 0.045 0.000 0.787 109 E N -0.950 119.279 120.200 0.049 0.000 2.051 109 E HA -0.280 4.106 4.350 0.059 0.000 0.192 109 E C 2.054 178.685 176.600 0.051 0.000 0.991 109 E CA 3.505 59.935 56.400 0.049 0.000 0.799 109 E CB -1.174 28.545 29.700 0.033 0.000 0.748 109 E HN 0.513 8.894 8.360 0.035 0.000 0.449 110 A N 0.142 122.989 122.820 0.046 0.000 1.877 110 A HA -0.235 4.128 4.320 0.072 0.000 0.216 110 A C 1.968 179.572 177.584 0.033 0.000 1.186 110 A CA 3.017 55.089 52.037 0.057 0.000 0.620 110 A CB -0.493 18.545 19.000 0.063 0.000 0.822 110 A HN -0.770 7.324 8.150 0.040 0.080 0.443 111 V N -1.257 118.655 119.914 -0.004 0.000 2.392 111 V HA -0.605 3.445 4.120 -0.117 0.000 0.249 111 V C 1.949 177.990 176.094 -0.088 0.000 1.059 111 V CA 4.458 66.709 62.300 -0.083 0.000 1.051 111 V CB -0.414 31.340 31.823 -0.117 0.000 0.658 111 V HN 0.225 8.421 8.190 0.009 0.000 0.455 112 R N -0.325 120.198 120.500 0.039 0.000 2.070 112 R HA -0.422 4.070 4.340 0.254 0.000 0.233 112 R C 2.124 178.458 176.300 0.057 0.000 1.137 112 R CA 3.724 59.906 56.100 0.137 0.000 0.945 112 R CB -0.194 30.212 30.300 0.177 0.000 0.845 112 R HN -0.105 8.005 8.270 0.068 0.200 0.430 113 E N -1.912 118.313 120.200 0.043 0.000 2.150 113 E HA -0.255 4.112 4.350 0.027 0.000 0.193 113 E C 2.359 178.966 176.600 0.011 0.000 0.985 113 E CA 2.233 58.655 56.400 0.037 0.000 0.814 113 E CB -0.780 28.957 29.700 0.062 0.000 0.752 113 E HN -0.183 8.209 8.360 0.053 0.000 0.466 114 A N -0.565 122.232 122.820 -0.037 0.000 1.883 114 A HA -0.284 3.900 4.320 -0.227 0.000 0.217 114 A C 1.860 179.413 177.584 -0.052 0.000 1.186 114 A CA 3.245 55.154 52.037 -0.213 0.000 0.624 114 A CB -0.961 17.669 19.000 -0.617 0.000 0.822 114 A HN -0.355 7.781 8.150 -0.024 0.000 0.444 115 A N -2.337 120.421 122.820 -0.103 0.000 1.877 115 A HA -0.343 3.469 4.320 -0.846 0.000 0.216 115 A C 2.444 179.900 177.584 -0.214 0.000 1.186 115 A CA 2.939 54.761 52.037 -0.359 0.000 0.620 115 A CB -0.934 17.871 19.000 -0.325 0.000 0.822 115 A HN -0.533 7.501 8.150 -0.068 0.075 0.443 116 Q N -2.355 117.397 119.800 -0.080 0.000 2.112 116 Q HA -0.392 3.937 4.340 -0.019 0.000 0.206 116 Q C 2.968 178.897 176.000 -0.118 0.000 0.987 116 Q CA 3.162 58.934 55.803 -0.052 0.000 0.858 116 Q CB -0.347 28.383 28.738 -0.013 0.000 0.905 116 Q HN 0.372 8.621 8.270 -0.036 0.000 0.420 117 T N 2.577 117.020 114.554 -0.187 0.000 2.674 117 T HA -0.376 3.838 4.350 -0.227 0.000 0.265 117 T C 1.568 175.978 174.700 -0.484 0.000 1.039 117 T CA 4.683 66.589 62.100 -0.324 0.000 1.150 117 T CB 0.142 68.783 68.868 -0.379 0.000 0.864 117 T HN -0.189 7.949 8.240 -0.150 0.013 0.427 118 F N -1.858 117.881 119.950 -0.351 0.000 2.558 118 F HA -0.195 4.079 4.527 -0.421 0.000 0.298 118 F C 1.209 176.786 175.800 -0.372 0.000 1.119 118 F CA 1.330 58.968 58.000 -0.603 0.000 1.451 118 F CB 0.242 38.353 39.000 -1.481 0.000 1.091 118 F HN -0.598 7.448 8.300 -0.424 0.000 0.563 119 G N -1.178 107.552 108.800 -0.116 0.000 2.132 119 G HA2 -0.375 3.603 3.960 0.031 0.000 0.228 119 G HA3 -0.375 3.637 3.960 0.087 0.000 0.228 119 G C -0.544 174.384 174.900 0.048 0.000 1.000 119 G CA -0.262 44.850 45.100 0.020 0.000 0.693 119 G HN -0.430 7.610 8.290 -0.170 0.148 0.515 120 V N 1.975 121.787 119.914 -0.171 0.000 2.508 120 V HA -0.216 3.698 4.120 -0.344 0.000 0.281 120 V C -0.645 175.415 176.094 -0.057 0.000 1.041 120 V CA 0.669 62.787 62.300 -0.302 0.000 1.016 120 V CB 0.257 31.638 31.823 -0.737 0.000 0.984 120 V HN -0.099 7.827 8.190 -0.278 0.097 0.478 121 F N 5.925 125.897 119.950 0.035 0.000 2.420 121 F HA 0.475 5.068 4.527 0.111 0.000 0.342 121 F C -1.981 173.926 175.800 0.179 0.000 1.113 121 F CA -2.143 55.910 58.000 0.088 0.000 1.059 121 F CB 1.131 40.145 39.000 0.022 0.000 1.128 121 F HN -0.095 7.636 8.300 -0.948 0.000 0.475 122 Y N -0.412 119.929 120.300 0.068 0.000 2.504 122 Y HA 0.667 5.393 4.550 0.047 -0.148 0.344 122 Y C -1.915 174.000 175.900 0.025 0.000 1.023 122 Y CA -2.333 55.785 58.100 0.028 0.000 1.020 122 Y CB 2.182 40.631 38.460 -0.019 0.000 1.282 122 Y HN 0.039 8.462 8.280 0.238 0.000 0.454 123 Q N 1.354 121.134 119.800 -0.034 0.000 2.857 123 Q HA 0.447 4.623 4.340 -0.273 0.000 0.319 123 Q C -1.884 174.054 176.000 -0.105 0.000 0.963 123 Q CA -1.265 54.460 55.803 -0.130 0.000 0.770 123 Q CB 4.548 33.260 28.738 -0.044 0.000 1.492 123 Q HN 0.814 9.043 8.270 0.115 0.110 0.493 124 K N -1.535 118.772 120.400 -0.155 0.000 2.464 124 K HA 0.572 4.938 4.320 -0.059 -0.082 0.253 124 K C -1.306 175.288 176.600 -0.011 0.000 0.933 124 K CA -1.199 54.997 56.287 -0.153 0.000 0.801 124 K CB 2.920 35.143 32.500 -0.462 0.000 1.271 124 K HN 0.118 8.276 8.250 -0.153 0.000 0.430 125 S N 1.880 117.627 115.700 0.079 0.000 2.566 125 S HA 0.233 4.794 4.470 0.153 0.000 0.298 125 S C -0.418 174.282 174.600 0.167 0.000 1.083 125 S CA -0.701 57.578 58.200 0.131 0.000 0.978 125 S CB 2.669 65.924 63.200 0.091 0.000 1.073 125 S HN 0.729 8.977 8.310 0.074 0.106 0.491 126 Q N -0.409 119.454 119.800 0.104 0.000 2.481 126 Q HA -0.374 3.944 4.340 -0.036 0.000 0.272 126 Q C -1.325 174.731 176.000 0.094 0.000 1.157 126 Q CA 1.289 57.122 55.803 0.050 0.000 0.935 126 Q CB -2.392 26.386 28.738 0.066 0.000 1.338 126 Q HN 0.692 9.002 8.270 0.068 0.000 0.494 127 Y N -5.688 114.664 120.300 0.087 0.000 2.605 127 Y HA 0.091 4.964 4.550 0.248 -0.174 0.336 127 Y C -0.428 175.536 175.900 0.106 0.000 1.111 127 Y CA -0.628 57.558 58.100 0.143 0.000 1.422 127 Y CB 0.026 38.538 38.460 0.086 0.000 1.193 127 Y HN -0.430 7.925 8.280 0.150 0.014 0.526 128 R N 6.565 127.184 120.500 0.198 0.000 2.576 128 R HA 0.349 4.696 4.340 0.010 0.000 0.237 128 R C -0.475 175.886 176.300 0.102 0.000 0.917 128 R CA -0.125 56.023 56.100 0.080 0.000 1.002 128 R CB 2.753 33.079 30.300 0.044 0.000 1.428 128 R HN 0.642 9.074 8.270 0.270 0.000 0.603 129 G N -1.449 107.434 108.800 0.137 0.000 2.342 129 G HA2 0.313 4.329 3.960 0.093 0.000 0.297 129 G HA3 0.313 4.518 3.960 0.053 -0.212 0.297 129 G C -2.398 172.540 174.900 0.063 0.000 1.313 129 G CA 0.343 45.495 45.100 0.087 0.000 0.830 129 G HN -0.728 7.678 8.290 0.193 0.000 0.506 130 P HA -0.014 4.429 4.420 0.038 0.000 0.221 130 P C 0.332 177.583 177.300 -0.082 0.000 1.150 130 P CA 1.660 64.762 63.100 0.003 0.000 0.800 130 P CB 0.455 32.161 31.700 0.009 0.000 0.787 131 G N -4.155 104.581 108.800 -0.106 0.000 3.575 131 G HA2 0.155 3.969 3.960 -0.242 0.000 0.273 131 G HA3 0.155 4.052 3.960 -0.105 0.000 0.273 131 G C -1.412 173.352 174.900 -0.226 0.000 1.053 131 G CA -0.482 44.513 45.100 -0.175 0.000 0.803 131 G HN 0.013 8.245 8.290 -0.058 0.022 0.528 132 E N 2.750 122.819 120.200 -0.218 0.000 2.402 132 E HA 0.431 4.743 4.350 -0.064 0.000 0.244 132 E C -1.953 174.687 176.600 0.067 0.000 0.945 132 E CA -0.901 55.457 56.400 -0.070 0.000 0.774 132 E CB 0.590 30.298 29.700 0.013 0.000 1.296 132 E HN -0.313 7.770 8.360 -0.192 0.161 0.414 133 Y N -1.591 118.762 120.300 0.088 0.000 2.765 133 Y HA 0.393 5.007 4.550 0.107 0.000 0.350 133 Y C -2.497 173.457 175.900 0.090 0.000 1.196 133 Y CA -1.480 56.682 58.100 0.103 0.000 1.119 133 Y CB 1.244 39.780 38.460 0.127 0.000 1.368 133 Y HN -0.135 8.117 8.280 -0.046 0.000 0.463 134 L N -4.241 117.208 121.223 0.377 0.000 2.330 134 L HA 0.578 5.114 4.340 0.327 0.000 0.271 134 L C -1.372 175.640 176.870 0.236 0.000 1.013 134 L CA -1.652 53.367 54.840 0.297 0.000 0.816 134 L CB 2.887 45.062 42.059 0.194 0.000 1.287 134 L HN 0.233 8.659 8.230 0.328 0.000 0.435 135 V N 1.282 121.316 119.914 0.199 0.000 2.427 135 V HA 0.128 4.369 4.120 0.012 -0.114 0.286 135 V C -1.290 174.900 176.094 0.160 0.000 1.034 135 V CA -1.683 60.675 62.300 0.098 0.000 0.893 135 V CB 1.742 33.572 31.823 0.012 0.000 0.982 135 V HN 0.092 8.425 8.190 0.239 0.000 0.452 136 D N 9.307 129.790 120.400 0.137 0.000 2.193 136 D HA 0.428 5.160 4.640 0.152 0.000 0.244 136 D C -1.609 174.829 176.300 0.229 0.000 1.064 136 D CA -0.525 53.569 54.000 0.157 0.000 0.845 136 D CB 1.431 42.301 40.800 0.116 0.000 1.148 136 D HN 0.383 8.686 8.370 0.086 0.119 0.464 137 H N -0.819 118.276 119.070 0.041 0.000 2.985 137 H HA 0.568 5.275 4.556 0.007 -0.147 0.360 137 H C -0.572 174.659 175.328 -0.162 0.000 1.221 137 H CA -1.747 54.285 56.048 -0.027 0.000 1.121 137 H CB 2.538 32.285 29.762 -0.026 0.000 1.854 137 H HN 0.155 8.448 8.280 0.021 0.000 0.551 138 T N 3.476 117.808 114.554 -0.370 0.000 2.743 138 T HA -0.040 3.968 4.350 -0.571 0.000 0.290 138 T C -0.985 173.581 174.700 -0.224 0.000 0.908 138 T CA 0.749 62.534 62.100 -0.525 0.000 1.092 138 T CB -0.110 68.288 68.868 -0.783 0.000 0.882 138 T HN 0.106 8.198 8.240 -0.247 0.000 0.531 139 A N 9.540 132.169 122.820 -0.318 0.000 2.797 139 A HA 0.282 4.714 4.320 0.187 0.000 0.296 139 A C -1.086 176.512 177.584 0.024 0.000 1.580 139 A CA -0.624 51.375 52.037 -0.064 0.000 1.277 139 A CB -0.221 18.696 19.000 -0.139 0.000 1.101 139 A HN 0.404 8.307 8.150 -0.411 0.000 0.562 140 T N 4.903 119.508 114.554 0.084 0.000 2.900 140 T HA 0.519 4.880 4.350 -0.185 -0.122 0.303 140 T C -1.320 173.279 174.700 -0.168 0.000 1.142 140 T CA -0.847 61.147 62.100 -0.177 0.000 1.007 140 T CB 3.542 72.159 68.868 -0.417 0.000 1.156 140 T HN -0.430 7.944 8.240 0.223 0.000 0.490 141 T N 4.904 119.204 114.554 -0.423 0.000 2.855 141 T HA 0.873 5.389 4.350 -0.063 -0.204 0.281 141 T C -1.307 173.008 174.700 -0.641 0.000 1.007 141 T CA -1.219 60.677 62.100 -0.340 0.000 1.009 141 T CB 1.839 70.541 68.868 -0.276 0.000 0.983 141 T HN 0.919 8.787 8.240 -0.442 0.108 0.455 142 F N 3.754 123.637 119.950 -0.111 0.000 2.477 142 F HA 0.370 4.848 4.527 -0.081 0.000 0.335 142 F C -1.201 174.557 175.800 -0.071 0.000 1.130 142 F CA -1.240 56.664 58.000 -0.160 0.000 0.948 142 F CB 3.093 41.752 39.000 -0.567 0.000 1.154 142 F HN 1.009 9.219 8.300 0.035 0.111 0.439 143 V N 4.555 124.527 119.914 0.096 0.000 2.350 143 V HA 0.534 4.909 4.120 0.094 -0.199 0.276 143 V C -1.097 175.078 176.094 0.134 0.000 1.028 143 V CA -0.862 61.484 62.300 0.077 0.000 0.860 143 V CB 0.984 32.792 31.823 -0.026 0.000 0.990 143 V HN 1.059 9.177 8.190 0.048 0.101 0.453 144 V N 8.003 128.017 119.914 0.166 0.000 2.604 144 V HA 0.601 5.004 4.120 0.181 -0.174 0.305 144 V C -2.013 174.162 176.094 0.134 0.000 1.043 144 V CA -1.579 60.834 62.300 0.190 0.000 0.888 144 V CB 2.786 34.782 31.823 0.287 0.000 0.995 144 V HN 0.772 9.054 8.190 0.154 0.000 0.429 145 K N 4.289 124.752 120.400 0.106 0.000 2.508 145 K HA 0.834 5.439 4.320 0.099 -0.226 0.260 145 K C -0.321 176.321 176.600 0.070 0.000 0.949 145 K CA -1.807 54.531 56.287 0.086 0.000 0.834 145 K CB 4.111 36.651 32.500 0.067 0.000 1.365 145 K HN 0.698 9.010 8.250 0.102 0.000 0.437 146 E N 0.584 120.821 120.200 0.062 0.000 2.971 146 E HA -0.408 4.013 4.350 0.042 -0.046 0.278 146 E C -0.948 175.677 176.600 0.042 0.000 1.009 146 E CA 1.276 57.703 56.400 0.045 0.000 0.862 146 E CB -1.733 27.987 29.700 0.033 0.000 1.436 146 E HN 0.461 8.862 8.360 0.069 0.000 0.434 147 G N -4.524 104.310 108.800 0.056 0.000 2.155 147 G HA2 -0.481 3.514 3.960 0.059 0.000 0.257 147 G HA3 -0.481 3.493 3.960 0.024 0.000 0.257 147 G C -1.885 173.044 174.900 0.049 0.000 0.983 147 G CA 0.519 45.647 45.100 0.047 0.000 0.676 147 G HN -0.108 8.202 8.290 0.074 0.025 0.528 148 R N -3.571 116.969 120.500 0.067 0.000 2.673 148 R HA 0.561 5.025 4.340 0.057 -0.089 0.281 148 R C -1.972 174.393 176.300 0.108 0.000 0.991 148 R CA -2.594 53.547 56.100 0.067 0.000 0.896 148 R CB 3.055 33.378 30.300 0.038 0.000 1.201 148 R HN -0.396 7.743 8.270 0.072 0.174 0.457 149 L N 3.970 125.275 121.223 0.136 0.000 2.477 149 L HA -0.024 4.608 4.340 0.237 -0.150 0.272 149 L C -0.948 175.979 176.870 0.095 0.000 1.157 149 L CA 1.036 55.987 54.840 0.185 0.000 0.889 149 L CB 0.689 42.898 42.059 0.249 0.000 1.158 149 L HN 0.653 8.847 8.230 0.102 0.097 0.473 150 V N 0.603 120.554 119.914 0.062 0.000 3.635 150 V HA 0.281 4.393 4.120 -0.013 0.000 0.266 150 V C -1.003 175.046 176.094 -0.074 0.000 1.316 150 V CA -0.426 61.868 62.300 -0.010 0.000 1.060 150 V CB 1.417 33.228 31.823 -0.019 0.000 0.820 150 V HN 0.909 9.045 8.190 0.086 0.106 0.447 151 L N -1.515 119.664 121.223 -0.074 0.000 2.545 151 L HA 0.441 4.792 4.340 -0.207 -0.136 0.258 151 L C -2.527 174.234 176.870 -0.182 0.000 0.942 151 L CA -0.604 54.118 54.840 -0.198 0.000 0.855 151 L CB 4.625 46.489 42.059 -0.325 0.000 1.374 151 L HN -0.661 7.567 8.230 -0.003 0.000 0.411 152 L N 0.293 121.368 121.223 -0.247 0.000 2.334 152 L HA 0.622 4.914 4.340 -0.276 -0.118 0.273 152 L C -1.596 175.078 176.870 -0.327 0.000 1.013 152 L CA -1.220 53.466 54.840 -0.257 0.000 0.816 152 L CB 3.058 45.028 42.059 -0.150 0.000 1.278 152 L HN 0.027 8.097 8.230 -0.268 0.000 0.431 153 Y N -0.472 119.632 120.300 -0.327 0.000 2.354 153 Y HA 0.331 4.716 4.550 -0.274 0.000 0.330 153 Y C -1.116 174.583 175.900 -0.335 0.000 1.011 153 Y CA -1.336 56.580 58.100 -0.307 0.000 1.099 153 Y CB 3.368 41.659 38.460 -0.282 0.000 1.179 153 Y HN 0.797 8.887 8.280 -0.316 0.000 0.442 154 S N 5.442 121.083 115.700 -0.099 0.000 2.589 154 S HA 0.333 4.718 4.470 -0.142 0.000 0.265 154 S C -0.432 174.055 174.600 -0.188 0.000 1.342 154 S CA -1.529 56.587 58.200 -0.140 0.000 1.005 154 S CB -0.211 62.917 63.200 -0.120 0.000 0.909 154 S HN 0.487 8.754 8.310 -0.072 0.000 0.555 155 P HA -0.216 4.036 4.420 -0.279 0.000 0.216 155 P C 0.813 178.022 177.300 -0.151 0.000 1.153 155 P CA 2.625 65.620 63.100 -0.174 0.000 0.848 155 P CB 0.193 31.855 31.700 -0.064 0.000 0.787 156 D N -6.756 113.584 120.400 -0.100 0.000 2.351 156 D HA -0.289 4.337 4.640 -0.023 0.000 0.216 156 D C 0.930 177.175 176.300 -0.092 0.000 0.968 156 D CA 2.703 56.669 54.000 -0.058 0.000 0.899 156 D CB -1.293 39.489 40.800 -0.029 0.000 0.907 156 D HN 0.452 8.772 8.370 -0.083 0.000 0.514 157 K N -0.651 119.593 120.400 -0.260 0.000 2.056 157 K HA -0.106 3.700 4.320 -0.857 0.000 0.205 157 K C 2.497 178.866 176.600 -0.385 0.000 1.035 157 K CA 1.360 57.344 56.287 -0.505 0.000 0.955 157 K CB -0.282 31.946 32.500 -0.454 0.000 0.769 157 K HN -0.628 7.282 8.250 -0.232 0.200 0.447 158 A N 0.050 122.511 122.820 -0.598 0.000 2.019 158 A HA -0.248 3.388 4.320 -1.140 0.000 0.219 158 A C 1.268 178.635 177.584 -0.362 0.000 1.164 158 A CA 2.715 54.307 52.037 -0.741 0.000 0.644 158 A CB -0.562 18.004 19.000 -0.723 0.000 0.805 158 A HN 0.252 8.094 8.150 -0.513 0.000 0.449 159 E N -3.441 116.633 120.200 -0.211 0.000 2.418 159 E HA -0.267 4.002 4.350 -0.135 0.000 0.197 159 E C 0.369 176.937 176.600 -0.054 0.000 1.026 159 E CA 0.884 57.215 56.400 -0.115 0.000 0.862 159 E CB 0.130 29.783 29.700 -0.077 0.000 0.799 159 E HN 0.004 8.219 8.360 -0.208 0.020 0.518 160 A N 1.363 124.180 122.820 -0.005 0.000 2.897 160 A HA -0.080 4.231 4.320 -0.015 0.000 0.287 160 A C -0.137 177.431 177.584 -0.027 0.000 1.748 160 A CA -0.499 51.544 52.037 0.011 0.000 1.397 160 A CB -1.963 17.089 19.000 0.087 0.000 1.049 160 A HN -0.341 7.768 8.150 0.010 0.047 0.592 161 T N 4.767 119.297 114.554 -0.040 0.000 2.564 161 T HA -0.542 3.782 4.350 -0.043 0.000 0.264 161 T C 1.405 176.096 174.700 -0.014 0.000 1.100 161 T CA 5.395 67.476 62.100 -0.032 0.000 1.171 161 T CB 0.110 68.967 68.868 -0.020 0.000 0.863 161 T HN -0.172 7.992 8.240 -0.039 0.053 0.430 162 D N -0.881 119.509 120.400 -0.017 0.000 2.312 162 D HA -0.105 4.527 4.640 -0.013 0.000 0.211 162 D C 2.024 178.326 176.300 0.003 0.000 0.964 162 D CA 3.474 57.464 54.000 -0.016 0.000 0.877 162 D CB -0.655 40.125 40.800 -0.034 0.000 0.924 162 D HN 0.435 8.790 8.370 -0.025 0.000 0.515 163 R N -0.105 120.414 120.500 0.031 0.000 2.073 163 R HA -0.192 4.215 4.340 0.112 0.000 0.229 163 R C 1.920 178.334 176.300 0.191 0.000 1.120 163 R CA 1.931 58.108 56.100 0.128 0.000 0.967 163 R CB -0.586 29.851 30.300 0.228 0.000 0.862 163 R HN -0.316 7.810 8.270 0.013 0.152 0.436 164 V N 1.149 121.124 119.914 0.101 0.000 2.343 164 V HA -0.390 3.912 4.120 0.304 0.000 0.247 164 V C 2.365 178.536 176.094 0.128 0.000 1.051 164 V CA 3.893 66.266 62.300 0.122 0.000 1.036 164 V CB -0.222 31.580 31.823 -0.035 0.000 0.654 164 V HN -0.035 8.099 8.190 0.022 0.069 0.451 165 V N 0.087 120.040 119.914 0.066 0.000 2.231 165 V HA -0.624 3.522 4.120 0.044 0.000 0.248 165 V C 1.624 177.739 176.094 0.036 0.000 1.054 165 V CA 4.604 66.926 62.300 0.037 0.000 1.015 165 V CB -0.427 31.394 31.823 -0.004 0.000 0.638 165 V HN 0.183 8.397 8.190 0.039 0.000 0.444 166 A N -1.846 120.984 122.820 0.018 0.000 1.930 166 A HA -0.383 3.804 4.320 -0.223 0.000 0.217 166 A C 1.901 179.577 177.584 0.153 0.000 1.175 166 A CA 3.285 55.293 52.037 -0.048 0.000 0.627 166 A CB -0.814 18.142 19.000 -0.074 0.000 0.815 166 A HN -0.040 8.019 8.150 0.024 0.106 0.443 167 D N -1.067 119.479 120.400 0.244 0.000 2.097 167 D HA -0.226 4.659 4.640 0.408 0.000 0.197 167 D C 2.594 179.018 176.300 0.208 0.000 0.984 167 D CA 3.709 57.885 54.000 0.293 0.000 0.826 167 D CB 0.068 41.030 40.800 0.270 0.000 0.973 167 D HN -0.196 8.315 8.370 0.235 0.000 0.460 168 L N -1.191 120.138 121.223 0.176 0.000 2.083 168 L HA -0.345 4.064 4.340 0.115 0.000 0.209 168 L C 2.962 179.916 176.870 0.139 0.000 1.083 168 L CA 2.777 57.698 54.840 0.135 0.000 0.752 168 L CB -0.123 42.006 42.059 0.118 0.000 0.899 168 L HN -0.320 8.026 8.230 0.192 0.000 0.433 169 Q N -2.430 117.466 119.800 0.161 0.000 2.369 169 Q HA -0.199 4.236 4.340 0.157 0.000 0.206 169 Q C 1.416 177.639 176.000 0.372 0.000 0.963 169 Q CA 2.400 58.330 55.803 0.212 0.000 0.894 169 Q CB -0.248 28.557 28.738 0.112 0.000 0.965 169 Q HN 0.133 8.397 8.270 0.138 0.089 0.475 170 A N -1.822 121.245 122.820 0.412 0.000 2.066 170 A HA -0.099 4.274 4.320 0.089 0.000 0.218 170 A C 0.704 178.364 177.584 0.128 0.000 1.157 170 A CA 2.113 54.305 52.037 0.259 0.000 0.670 170 A CB 0.044 19.284 19.000 0.400 0.000 0.804 170 A HN -0.390 7.832 8.150 0.381 0.156 0.453 171 L N -3.232 118.061 121.223 0.118 0.000 2.640 171 L HA 0.057 4.426 4.340 0.049 0.000 0.230 171 L C 0.640 177.550 176.870 0.066 0.000 1.123 171 L CA -0.860 54.022 54.840 0.070 0.000 0.900 171 L CB 0.094 42.187 42.059 0.057 0.000 1.146 171 L HN -0.673 7.478 8.230 0.150 0.169 0.484 172 L N 0.000 121.269 121.223 0.077 0.000 2.949 172 L HA 0.000 4.378 4.340 0.063 0.000 0.249 172 L CA 0.000 54.878 54.840 0.064 0.000 0.813 172 L CB 0.000 42.098 42.059 0.066 0.000 0.961 172 L HN 0.000 8.235 8.230 0.101 0.056 0.502