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 1j5i_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 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 A N 0.759 123.581 122.820 0.003 0.000 2.452 2 A HA 0.175 4.495 4.320 0.000 0.000 0.294 2 A C -2.366 175.220 177.584 0.003 0.000 1.010 2 A CA -0.347 51.691 52.037 0.002 0.000 0.613 2 A CB 0.469 19.471 19.000 0.002 0.000 1.363 2 A HN -0.268 7.885 8.150 0.003 0.000 0.463 3 P HA 0.050 4.471 4.420 0.000 0.000 0.237 3 P C -0.345 176.958 177.300 0.004 0.000 1.178 3 P CA -0.148 62.953 63.100 0.001 0.000 0.766 3 P CB 0.735 32.434 31.700 -0.002 0.000 0.876 4 T N -3.483 111.075 114.554 0.007 0.000 2.274 4 T HA -0.468 4.100 4.350 0.013 -0.210 0.767 4 T C -1.015 173.693 174.700 0.013 0.000 1.005 4 T CA 0.525 62.632 62.100 0.013 0.000 4.044 4 T CB -0.854 68.025 68.868 0.017 0.000 2.315 4 T HN -0.630 7.550 8.240 0.006 0.063 0.394 5 A N 3.073 125.904 122.820 0.019 0.000 2.396 5 A HA 0.184 4.625 4.320 0.016 -0.111 0.279 5 A C -0.845 176.746 177.584 0.012 0.000 1.165 5 A CA -0.104 51.944 52.037 0.019 0.000 0.824 5 A CB 0.245 19.263 19.000 0.030 0.000 1.100 5 A HN 0.149 8.314 8.150 0.025 0.000 0.516 6 T N 0.484 115.044 114.554 0.009 0.000 2.923 6 T HA 0.282 4.635 4.350 0.005 0.000 0.311 6 T C -1.117 173.586 174.700 0.006 0.000 1.183 6 T CA -2.690 59.413 62.100 0.005 0.000 1.020 6 T CB 2.562 71.430 68.868 0.001 0.000 1.165 6 T HN 0.066 8.312 8.240 0.009 0.000 0.482 7 V N 1.963 121.881 119.914 0.006 0.000 2.686 7 V HA -0.171 4.074 4.120 0.010 -0.119 0.295 7 V C 0.868 176.965 176.094 0.006 0.000 1.055 7 V CA -1.003 61.302 62.300 0.008 0.000 1.050 7 V CB -0.516 31.314 31.823 0.011 0.000 0.984 7 V HN 0.408 8.601 8.190 0.005 0.000 0.482 8 T N 7.142 121.700 114.554 0.007 0.000 2.597 8 T HA -0.221 4.131 4.350 0.003 0.000 0.267 8 T C -0.800 173.902 174.700 0.004 0.000 1.053 8 T CA 4.779 66.882 62.100 0.005 0.000 1.165 8 T CB -0.919 67.953 68.868 0.007 0.000 0.863 8 T HN 0.141 8.386 8.240 0.009 0.000 0.427 9 P HA 0.139 4.563 4.420 0.008 0.000 0.318 9 P C -1.192 176.113 177.300 0.007 0.000 1.309 9 P CA 0.048 63.154 63.100 0.010 0.000 0.736 9 P CB 0.514 32.225 31.700 0.018 0.000 1.440 10 S N -3.003 112.704 115.700 0.013 0.000 3.265 10 S HA 0.035 4.504 4.470 -0.001 0.000 0.259 10 S C -0.391 174.233 174.600 0.040 0.000 1.089 10 S CA 1.331 59.534 58.200 0.004 0.000 0.811 10 S CB 0.459 63.640 63.200 -0.032 0.000 0.858 10 S HN -0.154 8.170 8.310 0.023 0.000 0.452 11 S N 2.671 118.415 115.700 0.072 0.000 3.870 11 S HA -0.004 4.720 4.470 0.186 -0.143 0.198 11 S C 1.425 176.075 174.600 0.084 0.000 1.336 11 S CA -0.052 58.224 58.200 0.126 0.000 1.049 11 S CB -0.993 62.294 63.200 0.145 0.000 1.412 11 S HN -0.197 8.150 8.310 0.062 0.000 0.448 12 G N -0.160 108.681 108.800 0.069 0.000 2.516 12 G HA2 -0.170 3.814 3.960 0.040 0.000 0.221 12 G HA3 -0.170 3.818 3.960 0.046 0.000 0.221 12 G C 0.463 175.393 174.900 0.049 0.000 1.107 12 G CA 1.176 46.306 45.100 0.050 0.000 0.747 12 G HN 0.651 8.969 8.290 0.068 0.013 0.567 13 L N -3.059 118.202 121.223 0.064 0.000 2.679 13 L HA -0.062 4.301 4.340 0.039 0.000 0.241 13 L C -1.496 175.391 176.870 0.028 0.000 1.441 13 L CA 0.394 55.261 54.840 0.046 0.000 1.181 13 L CB -1.804 40.285 42.059 0.050 0.000 1.451 13 L HN -0.489 7.619 8.230 0.090 0.175 0.446 14 S N 1.392 117.105 115.700 0.021 0.000 2.594 14 S HA 0.125 4.599 4.470 0.006 0.000 0.296 14 S C -1.135 173.463 174.600 -0.004 0.000 1.124 14 S CA -0.658 57.548 58.200 0.010 0.000 1.011 14 S CB 2.699 65.909 63.200 0.016 0.000 1.016 14 S HN 0.323 8.578 8.310 0.024 0.070 0.485 15 D N 7.469 127.859 120.400 -0.017 0.000 2.999 15 D HA -0.300 4.310 4.640 -0.049 0.000 0.276 15 D C 0.533 176.813 176.300 -0.034 0.000 1.481 15 D CA 2.412 56.390 54.000 -0.036 0.000 1.095 15 D CB -0.362 40.415 40.800 -0.038 0.000 1.165 15 D HN 0.396 8.757 8.370 -0.015 0.000 0.599 16 G N 3.136 111.914 108.800 -0.037 0.000 2.334 16 G HA2 -0.487 3.619 3.960 0.002 0.000 0.279 16 G HA3 -0.487 3.455 3.960 -0.030 0.000 0.279 16 G C -0.346 174.555 174.900 0.002 0.000 0.918 16 G CA 0.505 45.595 45.100 -0.017 0.000 1.314 16 G HN 0.183 8.446 8.290 -0.045 0.000 0.463 17 T N 1.380 115.940 114.554 0.009 0.000 2.814 17 T HA -0.039 4.317 4.350 0.009 0.000 0.297 17 T C -0.763 173.947 174.700 0.017 0.000 0.956 17 T CA 0.883 62.991 62.100 0.013 0.000 1.123 17 T CB 1.178 70.056 68.868 0.016 0.000 0.902 17 T HN -0.375 7.871 8.240 0.012 0.000 0.528 18 V N 8.637 128.561 119.914 0.015 0.000 2.383 18 V HA 0.303 4.602 4.120 0.020 -0.167 0.275 18 V C -0.373 175.730 176.094 0.015 0.000 1.036 18 V CA -1.362 60.948 62.300 0.017 0.000 0.889 18 V CB -0.372 31.461 31.823 0.016 0.000 0.985 18 V HN 0.371 8.569 8.190 0.013 0.000 0.459 19 V N 4.404 124.327 119.914 0.015 0.000 3.096 19 V HA 0.587 4.715 4.120 0.012 0.000 0.310 19 V C -2.095 174.007 176.094 0.013 0.000 1.438 19 V CA -2.250 60.058 62.300 0.013 0.000 1.042 19 V CB 3.492 35.323 31.823 0.014 0.000 1.069 19 V HN 0.602 8.802 8.190 0.017 0.000 0.470 20 K N -1.753 118.653 120.400 0.011 0.000 2.221 20 K HA 0.143 4.470 4.320 0.012 0.000 0.258 20 K C -1.558 175.048 176.600 0.010 0.000 0.944 20 K CA -0.859 55.434 56.287 0.011 0.000 0.823 20 K CB 1.452 33.957 32.500 0.009 0.000 1.113 20 K HN -0.092 8.164 8.250 0.010 0.000 0.431 21 V N 4.032 123.953 119.914 0.012 0.000 2.313 21 V HA 0.456 4.813 4.120 0.010 -0.231 0.278 21 V C -1.622 174.479 176.094 0.011 0.000 1.017 21 V CA -1.250 61.057 62.300 0.012 0.000 0.823 21 V CB 1.463 33.294 31.823 0.014 0.000 1.010 21 V HN 1.032 9.099 8.190 0.013 0.131 0.443 22 A N 8.278 131.103 122.820 0.008 0.000 2.328 22 A HA 0.347 4.758 4.320 0.007 -0.087 0.284 22 A C -1.054 176.535 177.584 0.008 0.000 1.160 22 A CA -1.200 50.841 52.037 0.007 0.000 0.818 22 A CB 1.620 20.622 19.000 0.004 0.000 1.087 22 A HN -0.111 8.043 8.150 0.007 0.000 0.504 23 G N 0.999 109.804 108.800 0.008 0.000 2.873 23 G HA2 0.236 4.379 3.960 0.013 0.000 0.340 23 G HA3 0.236 4.235 3.960 0.014 -0.030 0.340 23 G C -1.848 173.055 174.900 0.005 0.000 1.171 23 G CA -1.376 43.731 45.100 0.011 0.000 1.113 23 G HN 0.417 8.594 8.290 0.006 0.117 0.471 24 A N 5.392 128.214 122.820 0.005 0.000 2.276 24 A HA 0.450 4.871 4.320 -0.001 -0.102 0.300 24 A C 0.147 177.732 177.584 0.003 0.000 1.235 24 A CA -1.375 50.663 52.037 0.002 0.000 0.867 24 A CB 0.783 19.783 19.000 0.001 0.000 1.137 24 A HN -0.414 7.670 8.150 0.006 0.069 0.527 25 G N 4.211 113.011 108.800 -0.000 0.000 2.160 25 G HA2 -0.389 3.570 3.960 -0.002 0.000 0.251 25 G HA3 -0.389 3.573 3.960 0.003 0.000 0.251 25 G C -0.814 174.089 174.900 0.005 0.000 1.008 25 G CA 0.590 45.690 45.100 0.001 0.000 0.724 25 G HN 0.314 8.529 8.290 -0.003 0.073 0.514 26 L N -1.977 119.249 121.223 0.004 0.000 2.822 26 L HA 0.080 4.438 4.340 0.031 0.000 0.153 26 L C -0.252 176.609 176.870 -0.016 0.000 1.695 26 L CA -0.673 54.174 54.840 0.013 0.000 2.336 26 L CB 0.879 42.950 42.059 0.021 0.000 2.854 26 L HN -0.301 7.822 8.230 -0.000 0.107 0.610 27 Q N -0.782 118.986 119.800 -0.053 0.000 2.430 27 Q HA -0.255 3.991 4.340 -0.157 0.000 0.263 27 Q C -0.727 175.205 176.000 -0.113 0.000 1.319 27 Q CA 0.008 55.715 55.803 -0.160 0.000 0.926 27 Q CB -2.440 26.092 28.738 -0.344 0.000 1.522 27 Q HN 0.172 8.423 8.270 -0.031 0.000 0.506 28 A N 3.807 126.580 122.820 -0.077 0.000 2.901 28 A HA -0.226 4.292 4.320 -0.045 -0.225 0.289 28 A C 0.535 178.078 177.584 -0.067 0.000 1.779 28 A CA 0.701 52.705 52.037 -0.055 0.000 1.352 28 A CB -1.388 17.591 19.000 -0.035 0.000 1.008 28 A HN -0.083 8.030 8.150 -0.062 0.000 0.596 29 G N 2.817 111.575 108.800 -0.070 0.000 2.184 29 G HA2 -0.351 3.687 3.960 -0.057 0.000 0.264 29 G HA3 -0.351 3.576 3.960 -0.054 0.000 0.264 29 G C -1.045 173.796 174.900 -0.098 0.000 0.975 29 G CA 0.176 45.236 45.100 -0.068 0.000 0.642 29 G HN 0.360 8.457 8.290 -0.066 0.153 0.536 30 T N 0.340 114.802 114.554 -0.153 0.000 2.814 30 T HA 0.063 4.307 4.350 -0.178 0.000 0.284 30 T C -2.012 172.525 174.700 -0.272 0.000 0.998 30 T CA -1.095 60.861 62.100 -0.241 0.000 0.935 30 T CB 1.117 69.767 68.868 -0.362 0.000 1.167 30 T HN -0.834 7.160 8.240 -0.155 0.153 0.545 31 A N -2.202 120.397 122.820 -0.368 0.000 2.549 31 A HA 0.424 4.731 4.320 -0.189 -0.100 0.297 31 A C -2.389 175.063 177.584 -0.220 0.000 1.061 31 A CA -0.406 51.493 52.037 -0.231 0.000 0.690 31 A CB 2.796 21.748 19.000 -0.080 0.000 1.287 31 A HN -0.132 7.752 8.150 -0.444 0.000 0.402 32 Y N -2.464 117.843 120.300 0.011 0.000 2.967 32 Y HA 0.063 4.622 4.550 0.014 0.000 0.311 32 Y C -2.286 173.629 175.900 0.025 0.000 1.555 32 Y CA -1.858 56.252 58.100 0.016 0.000 1.084 32 Y CB 3.403 41.870 38.460 0.013 0.000 1.508 32 Y HN 0.644 8.860 8.280 0.090 0.118 0.457 33 D N 0.676 121.206 120.400 0.216 0.000 2.427 33 D HA 0.305 5.025 4.640 0.133 0.000 0.226 33 D C -0.909 175.462 176.300 0.118 0.000 1.076 33 D CA -0.555 53.528 54.000 0.138 0.000 0.849 33 D CB 0.970 41.839 40.800 0.115 0.000 1.052 33 D HN -0.155 8.318 8.370 0.172 0.000 0.515 34 V N 4.536 124.513 119.914 0.105 0.000 2.686 34 V HA -0.241 4.057 4.120 0.070 -0.137 0.295 34 V C -0.754 175.372 176.094 0.054 0.000 1.055 34 V CA -0.157 62.187 62.300 0.073 0.000 1.050 34 V CB 0.880 32.738 31.823 0.059 0.000 0.984 34 V HN 0.216 8.369 8.190 0.103 0.099 0.482 35 G N 4.869 113.684 108.800 0.026 0.000 2.355 35 G HA2 0.159 4.095 3.960 -0.041 0.000 0.296 35 G HA3 0.159 4.428 3.960 -0.006 -0.313 0.296 35 G C -3.205 171.683 174.900 -0.020 0.000 1.507 35 G CA 0.272 45.364 45.100 -0.012 0.000 0.823 35 G HN 0.565 8.755 8.290 0.023 0.114 0.569 36 Q N -0.089 119.688 119.800 -0.039 0.000 2.406 36 Q HA 0.527 4.994 4.340 -0.031 -0.145 0.242 36 Q C -0.884 175.090 176.000 -0.043 0.000 1.036 36 Q CA -0.662 55.122 55.803 -0.032 0.000 0.904 36 Q CB -0.222 28.509 28.738 -0.012 0.000 1.244 36 Q HN 0.181 8.413 8.270 -0.064 0.000 0.478 37 c N 4.685 123.240 118.600 -0.074 0.000 2.397 37 c HA 0.317 4.834 4.570 -0.087 0.000 0.343 37 c C -1.862 172.100 174.090 -0.214 0.000 1.188 37 c CA -1.680 54.573 56.329 -0.127 0.000 1.992 37 c CB 1.987 44.409 42.510 -0.146 0.000 2.358 37 c HN 0.351 8.534 8.230 -0.078 0.000 0.518 38 A N 4.047 126.692 122.820 -0.290 0.000 2.489 38 A HA 0.282 4.183 4.320 -0.697 0.000 0.293 38 A C -2.609 174.760 177.584 -0.359 0.000 1.004 38 A CA -0.218 51.572 52.037 -0.411 0.000 0.626 38 A CB 2.023 20.922 19.000 -0.170 0.000 1.345 38 A HN 0.532 8.527 8.150 -0.258 0.000 0.447 39 W N -0.802 120.457 121.300 -0.068 0.000 2.565 39 W HA 0.085 4.814 4.660 -0.093 -0.124 0.325 39 W C -0.355 176.099 176.519 -0.109 0.000 1.408 39 W CA 0.571 57.861 57.345 -0.091 0.000 1.350 39 W CB -1.008 28.399 29.460 -0.089 0.000 1.426 39 W HN 0.422 8.267 8.180 -0.558 0.000 0.538 40 V N 3.270 123.187 119.914 0.004 0.000 2.492 40 V HA -0.117 4.000 4.120 -0.004 0.000 0.241 40 V C -0.110 175.743 176.094 -0.402 0.000 1.041 40 V CA 0.617 62.862 62.300 -0.091 0.000 1.057 40 V CB 1.492 33.315 31.823 -0.001 0.000 0.711 40 V HN 0.059 8.239 8.190 -0.018 0.000 0.468 41 D N -0.935 119.118 120.400 -0.580 0.000 2.453 41 D HA 0.068 3.752 4.640 -1.593 0.000 0.282 41 D C -0.075 175.963 176.300 -0.437 0.000 1.222 41 D CA -0.352 53.075 54.000 -0.954 0.000 1.079 41 D CB 1.211 41.484 40.800 -0.878 0.000 1.128 41 D HN -0.762 7.400 8.370 -0.346 0.000 0.568 42 T N 1.439 115.760 114.554 -0.388 0.000 3.738 42 T HA -0.171 4.069 4.350 -0.183 0.000 0.231 42 T C 0.235 174.850 174.700 -0.143 0.000 0.967 42 T CA 2.119 64.095 62.100 -0.206 0.000 1.227 42 T CB -1.681 67.094 68.868 -0.156 0.000 1.136 42 T HN 0.065 8.013 8.240 -0.488 0.000 0.807 43 G N 3.153 111.879 108.800 -0.123 0.000 2.155 43 G HA2 -0.428 3.364 3.960 -0.280 0.000 0.257 43 G HA3 -0.428 3.370 3.960 -0.271 0.000 0.257 43 G C -1.162 173.809 174.900 0.118 0.000 0.983 43 G CA 0.299 45.300 45.100 -0.165 0.000 0.676 43 G HN 0.152 8.352 8.290 -0.110 0.024 0.528 44 V N 0.029 120.035 119.914 0.155 0.000 2.385 44 V HA -0.132 4.203 4.120 0.357 0.000 0.269 44 V C -1.168 175.133 176.094 0.344 0.000 1.043 44 V CA -1.005 61.443 62.300 0.247 0.000 0.906 44 V CB 0.677 32.514 31.823 0.023 0.000 0.995 44 V HN -0.617 7.386 8.190 -0.003 0.185 0.467 45 L N 8.778 130.289 121.223 0.480 0.000 2.638 45 L HA -0.113 4.020 4.340 -0.345 0.000 0.273 45 L C -2.254 174.581 176.870 -0.059 0.000 1.147 45 L CA 0.523 55.308 54.840 -0.091 0.000 0.941 45 L CB -0.366 41.296 42.059 -0.661 0.000 1.251 45 L HN 0.599 9.250 8.230 0.703 0.000 0.479 46 A N 6.336 129.056 122.820 -0.168 0.000 2.355 46 A HA 0.825 4.993 4.320 -0.438 -0.112 0.317 46 A C -1.120 176.349 177.584 -0.191 0.000 1.094 46 A CA -1.859 50.038 52.037 -0.233 0.000 0.764 46 A CB 3.189 22.142 19.000 -0.078 0.000 1.230 46 A HN 0.702 8.645 8.150 -0.165 0.108 0.448 47 c N 1.666 120.139 118.600 -0.212 0.000 2.351 47 c HA 0.189 4.748 4.570 -0.018 0.000 0.359 47 c C 0.076 174.296 174.090 0.217 0.000 1.193 47 c CA -0.913 55.456 56.329 0.067 0.000 2.270 47 c CB 1.847 44.524 42.510 0.279 0.000 2.369 47 c HN 0.518 8.382 8.230 -0.610 0.000 0.553 48 N N 1.999 120.745 118.700 0.076 0.000 2.424 48 N HA 0.245 5.039 4.740 0.089 0.000 0.257 48 N C -0.072 175.257 175.510 -0.301 0.000 1.250 48 N CA -0.749 52.288 53.050 -0.021 0.000 0.946 48 N CB 0.505 38.954 38.487 -0.063 0.000 1.175 48 N HN -0.360 8.029 8.380 0.015 0.000 0.477 49 P HA -0.025 4.151 4.420 -0.407 0.000 0.236 49 P C -1.044 175.482 177.300 -1.290 0.000 1.177 49 P CA 1.313 64.013 63.100 -0.667 0.000 0.773 49 P CB 0.013 31.440 31.700 -0.456 0.000 0.878 50 A N -4.885 117.332 122.820 -1.005 0.000 2.465 50 A HA 0.099 4.022 4.320 -0.660 0.000 0.255 50 A C -0.823 176.416 177.584 -0.576 0.000 1.274 50 A CA -0.586 51.039 52.037 -0.687 0.000 0.920 50 A CB -0.122 18.688 19.000 -0.317 0.000 1.033 50 A HN -0.103 7.570 8.150 -0.717 0.046 0.516 51 D N -0.538 119.342 120.400 -0.866 0.000 2.319 51 D HA -0.093 4.425 4.640 -0.203 0.000 0.230 51 D C -1.354 174.881 176.300 -0.108 0.000 1.094 51 D CA 0.325 54.102 54.000 -0.371 0.000 0.856 51 D CB 0.002 40.703 40.800 -0.164 0.000 0.915 51 D HN -0.488 6.875 8.370 -1.379 0.179 0.517 52 F N 0.344 120.283 119.950 -0.018 0.000 2.291 52 F HA 0.263 4.787 4.527 -0.004 0.000 0.368 52 F C -0.908 174.885 175.800 -0.011 0.000 1.085 52 F CA -2.168 55.821 58.000 -0.019 0.000 1.165 52 F CB -1.128 37.842 39.000 -0.049 0.000 1.429 52 F HN -0.907 6.817 8.300 -0.802 0.094 0.503 53 S N 3.796 119.580 115.700 0.140 0.000 2.423 53 S HA 0.127 4.649 4.470 0.087 0.000 0.213 53 S C -0.451 174.197 174.600 0.080 0.000 1.131 53 S CA -0.760 57.490 58.200 0.084 0.000 1.155 53 S CB 1.370 64.596 63.200 0.045 0.000 1.202 53 S HN 0.190 8.587 8.310 0.145 0.000 0.441 54 S N 5.719 121.467 115.700 0.079 0.000 2.574 54 S HA -0.028 4.648 4.470 0.091 -0.151 0.302 54 S C -0.827 173.811 174.600 0.062 0.000 1.270 54 S CA 0.784 59.028 58.200 0.073 0.000 1.040 54 S CB 0.527 63.759 63.200 0.053 0.000 0.767 54 S HN 0.224 8.582 8.310 0.079 0.000 0.494 55 V N 3.087 123.041 119.914 0.067 0.000 3.147 55 V HA 0.273 4.414 4.120 0.034 0.000 0.306 55 V C -1.982 174.122 176.094 0.017 0.000 1.209 55 V CA -0.551 61.778 62.300 0.048 0.000 1.023 55 V CB 4.296 36.158 31.823 0.066 0.000 1.059 55 V HN 0.664 8.822 8.190 0.084 0.082 0.435 56 T N 6.593 121.143 114.554 -0.006 0.000 3.172 56 T HA 0.431 4.891 4.350 -0.078 -0.157 0.320 56 T C -2.124 172.552 174.700 -0.039 0.000 1.085 56 T CA -0.577 61.499 62.100 -0.041 0.000 1.052 56 T CB 1.443 70.291 68.868 -0.033 0.000 1.107 56 T HN 0.030 8.271 8.240 0.002 0.000 0.458 57 A N 7.408 130.190 122.820 -0.063 0.000 2.305 57 A HA 0.441 4.924 4.320 -0.029 -0.181 0.322 57 A C -1.676 175.880 177.584 -0.046 0.000 1.187 57 A CA -2.532 49.477 52.037 -0.047 0.000 0.825 57 A CB 2.281 21.251 19.000 -0.050 0.000 1.164 57 A HN 0.459 8.548 8.150 -0.101 0.000 0.498 58 D N 3.471 123.853 120.400 -0.030 0.000 2.378 58 D HA -0.205 4.418 4.640 -0.028 0.000 0.238 58 D C 0.950 177.232 176.300 -0.030 0.000 1.180 58 D CA 0.252 54.236 54.000 -0.027 0.000 0.895 58 D CB 0.528 41.317 40.800 -0.018 0.000 1.192 58 D HN 0.119 8.375 8.370 -0.023 0.100 0.438 59 A N -1.398 121.406 122.820 -0.027 0.000 2.054 59 A HA -0.316 4.041 4.320 -0.032 -0.057 0.223 59 A C 0.131 177.702 177.584 -0.022 0.000 1.169 59 A CA 2.684 54.706 52.037 -0.026 0.000 0.655 59 A CB -0.301 18.687 19.000 -0.020 0.000 0.812 59 A HN 0.180 8.316 8.150 -0.024 0.000 0.462 60 N N -1.628 117.061 118.700 -0.019 0.000 2.410 60 N HA -0.056 4.676 4.740 -0.014 0.000 0.231 60 N C 0.258 175.758 175.510 -0.015 0.000 1.172 60 N CA -0.926 52.115 53.050 -0.015 0.000 0.849 60 N CB -0.233 38.247 38.487 -0.011 0.000 1.116 60 N HN -0.317 8.024 8.380 -0.018 0.029 0.485 61 G N 0.217 109.004 108.800 -0.022 0.000 2.421 61 G HA2 -0.416 3.657 3.960 -0.035 0.000 0.300 61 G HA3 -0.416 3.534 3.960 -0.018 0.000 0.300 61 G C -0.855 174.035 174.900 -0.016 0.000 0.974 61 G CA 1.172 46.258 45.100 -0.023 0.000 1.062 61 G HN 0.269 8.393 8.290 -0.027 0.150 0.514 62 S N 0.881 116.571 115.700 -0.017 0.000 2.488 62 S HA 0.436 5.110 4.470 -0.007 -0.208 0.310 62 S C -1.316 173.278 174.600 -0.011 0.000 1.093 62 S CA -0.628 57.566 58.200 -0.011 0.000 1.129 62 S CB 0.557 63.752 63.200 -0.009 0.000 0.989 62 S HN -0.597 7.670 8.310 -0.021 0.030 0.479 63 A N 7.257 130.073 122.820 -0.006 0.000 2.838 63 A HA 0.438 4.921 4.320 -0.008 -0.168 0.337 63 A C -1.090 176.497 177.584 0.005 0.000 1.383 63 A CA -1.600 50.435 52.037 -0.002 0.000 0.985 63 A CB 0.339 19.341 19.000 0.002 0.000 1.157 63 A HN 0.837 8.845 8.150 -0.003 0.141 0.497 64 S N 4.904 120.606 115.700 0.003 0.000 3.363 64 S HA 0.157 4.793 4.470 0.007 -0.162 0.267 64 S C -0.770 173.835 174.600 0.008 0.000 1.288 64 S CA 0.081 58.285 58.200 0.005 0.000 0.948 64 S CB -0.082 63.120 63.200 0.003 0.000 1.397 64 S HN 0.159 8.469 8.310 -0.001 0.000 0.493 65 T N 4.758 119.319 114.554 0.012 0.000 2.824 65 T HA 0.209 4.568 4.350 0.014 0.000 0.280 65 T C -1.759 172.950 174.700 0.016 0.000 0.995 65 T CA -2.340 59.769 62.100 0.015 0.000 1.009 65 T CB 1.672 70.552 68.868 0.022 0.000 0.955 65 T HN 0.198 8.446 8.240 0.014 0.000 0.452 66 S N 7.036 122.745 115.700 0.015 0.000 2.475 66 S HA 0.307 4.855 4.470 0.015 -0.069 0.298 66 S C -1.802 172.808 174.600 0.017 0.000 1.119 66 S CA -0.664 57.545 58.200 0.015 0.000 1.085 66 S CB 1.255 64.463 63.200 0.013 0.000 1.028 66 S HN 0.276 8.596 8.310 0.015 0.000 0.489 67 L N 4.146 125.379 121.223 0.018 0.000 2.801 67 L HA 0.318 4.670 4.340 0.021 0.000 0.264 67 L C -2.388 174.495 176.870 0.022 0.000 1.086 67 L CA 0.116 54.968 54.840 0.019 0.000 0.920 67 L CB 4.218 46.286 42.059 0.016 0.000 1.529 67 L HN 0.217 8.457 8.230 0.017 0.000 0.399 68 T N 1.997 116.568 114.554 0.028 0.000 2.824 68 T HA 0.446 4.944 4.350 0.027 -0.132 0.280 68 T C -0.802 173.922 174.700 0.041 0.000 0.995 68 T CA 0.264 62.385 62.100 0.034 0.000 1.009 68 T CB 1.202 70.096 68.868 0.043 0.000 0.955 68 T HN 0.152 8.409 8.240 0.030 0.000 0.452 69 V N 8.045 127.980 119.914 0.035 0.000 2.276 69 V HA 0.023 4.383 4.120 0.039 -0.216 0.249 69 V C -1.052 175.071 176.094 0.048 0.000 1.160 69 V CA -1.820 60.503 62.300 0.039 0.000 1.042 69 V CB 0.433 32.274 31.823 0.030 0.000 1.224 69 V HN 1.264 9.340 8.190 0.028 0.131 0.496 70 R N 8.227 128.780 120.500 0.089 0.000 3.266 70 R HA 0.053 4.399 4.340 0.011 0.000 0.224 70 R C -0.244 176.122 176.300 0.109 0.000 1.525 70 R CA -0.925 55.234 56.100 0.099 0.000 1.364 70 R CB -2.213 28.265 30.300 0.298 0.000 1.276 70 R HN -0.431 7.996 8.270 0.109 -0.092 0.660 71 R N 1.357 121.885 120.500 0.046 0.000 2.139 71 R HA -0.357 4.026 4.340 0.071 0.000 0.243 71 R C -0.289 176.047 176.300 0.059 0.000 1.145 71 R CA 3.161 59.294 56.100 0.054 0.000 0.976 71 R CB 0.297 30.617 30.300 0.033 0.000 0.866 71 R HN -0.581 7.675 8.270 0.023 0.028 0.449 72 S N -2.890 112.800 115.700 -0.016 0.000 2.499 72 S HA 0.033 4.540 4.470 0.026 -0.021 0.279 72 S C -1.091 173.456 174.600 -0.088 0.000 1.219 72 S CA -0.077 58.089 58.200 -0.057 0.000 1.062 72 S CB 1.352 64.467 63.200 -0.141 0.000 0.978 72 S HN -0.313 7.941 8.310 -0.071 0.014 0.489 73 F N -0.713 119.256 119.950 0.032 0.000 3.180 73 F HA -0.069 4.471 4.527 0.022 0.000 0.332 73 F C -2.024 173.811 175.800 0.058 0.000 1.054 73 F CA -0.457 57.561 58.000 0.030 0.000 0.840 73 F CB 2.645 41.650 39.000 0.009 0.000 1.788 73 F HN -0.863 7.377 8.300 0.148 0.149 0.435 74 E N 0.707 121.124 120.200 0.362 0.000 2.105 74 E HA 0.079 4.639 4.350 0.190 -0.095 0.285 74 E C -0.092 176.641 176.600 0.220 0.000 1.055 74 E CA -1.261 55.268 56.400 0.214 0.000 0.843 74 E CB 0.556 30.349 29.700 0.155 0.000 1.067 74 E HN 0.116 8.736 8.360 0.432 0.000 0.398 75 G N 3.649 112.612 108.800 0.272 0.000 2.537 75 G HA2 0.444 4.720 3.960 0.278 0.000 0.273 75 G HA3 0.444 4.588 3.960 0.307 0.000 0.273 75 G C -1.976 173.158 174.900 0.389 0.000 1.189 75 G CA -0.856 44.430 45.100 0.310 0.000 0.881 75 G HN 0.336 8.661 8.290 0.286 0.136 0.535 76 F N 0.311 120.384 119.950 0.204 0.000 2.557 76 F HA 0.650 5.389 4.527 0.207 -0.088 0.316 76 F C -2.077 173.826 175.800 0.172 0.000 1.141 76 F CA -1.874 56.239 58.000 0.188 0.000 0.922 76 F CB 3.155 42.251 39.000 0.160 0.000 1.194 76 F HN 0.475 8.980 8.300 0.341 0.000 0.443 77 L N 3.237 124.375 121.223 -0.142 0.000 2.483 77 L HA -0.120 4.210 4.340 -0.237 -0.132 0.276 77 L C 1.189 177.721 176.870 -0.563 0.000 1.213 77 L CA -0.830 53.850 54.840 -0.267 0.000 0.843 77 L CB -1.262 40.761 42.059 -0.060 0.000 1.107 77 L HN 0.245 8.562 8.230 0.146 0.000 0.487 78 F N 1.622 121.264 119.950 -0.512 0.000 2.558 78 F HA -0.202 4.047 4.527 -0.462 0.000 0.298 78 F C 0.392 176.164 175.800 -0.048 0.000 1.119 78 F CA 1.159 58.960 58.000 -0.332 0.000 1.451 78 F CB 0.234 39.085 39.000 -0.248 0.000 1.091 78 F HN 0.640 8.893 8.300 0.076 0.092 0.563 79 D N 0.201 119.981 120.400 -1.033 0.000 2.097 79 D HA -0.216 3.722 4.640 -1.171 0.000 0.195 79 D C 1.043 177.179 176.300 -0.273 0.000 0.989 79 D CA 1.841 55.344 54.000 -0.830 0.000 0.827 79 D CB 0.334 40.788 40.800 -0.577 0.000 0.966 79 D HN 0.013 7.830 8.370 -0.865 0.034 0.456 80 G N -4.507 104.235 108.800 -0.097 0.000 3.655 80 G HA2 -0.113 3.920 3.960 0.122 0.000 0.219 80 G HA3 -0.113 3.848 3.960 0.001 0.000 0.219 80 G C -0.202 174.762 174.900 0.108 0.000 0.933 80 G CA -0.075 45.053 45.100 0.046 0.000 0.856 80 G HN -0.239 7.991 8.290 -0.100 0.000 0.523 81 T N 3.714 118.314 114.554 0.076 0.000 2.899 81 T HA 0.221 4.639 4.350 0.113 0.000 0.284 81 T C -1.329 173.499 174.700 0.214 0.000 1.004 81 T CA -0.255 61.917 62.100 0.119 0.000 1.043 81 T CB 1.273 70.192 68.868 0.085 0.000 1.013 81 T HN -0.225 8.017 8.240 0.002 0.000 0.518 82 R N 0.390 121.024 120.500 0.223 0.000 2.604 82 R HA 0.170 4.813 4.340 0.381 -0.075 0.287 82 R C -1.917 174.560 176.300 0.295 0.000 0.970 82 R CA -1.099 55.174 56.100 0.288 0.000 0.946 82 R CB 2.202 32.638 30.300 0.226 0.000 1.127 82 R HN 0.255 8.625 8.270 0.166 0.000 0.473 83 W N 3.528 124.897 121.300 0.116 0.000 3.942 83 W HA 0.068 4.770 4.660 0.070 0.000 0.234 83 W C -0.868 175.706 176.519 0.093 0.000 2.184 83 W CA 0.151 57.548 57.345 0.086 0.000 2.184 83 W CB 1.420 30.924 29.460 0.073 0.000 1.620 83 W HN 0.315 8.650 8.180 0.435 0.106 0.510 84 G N -2.783 106.108 108.800 0.152 0.000 3.532 84 G HA2 -0.275 3.715 3.960 0.124 0.000 0.196 84 G HA3 -0.275 3.589 3.960 -0.160 0.000 0.196 84 G C -0.537 174.454 174.900 0.151 0.000 2.074 84 G CA 0.262 45.378 45.100 0.026 0.000 1.323 84 G HN -0.238 8.386 8.290 0.556 0.000 0.439 85 T N 1.367 115.938 114.554 0.027 0.000 12.940 85 T HA -0.409 4.179 4.350 0.396 0.000 0.419 85 T C -0.392 174.391 174.700 0.137 0.000 1.444 85 T CA 3.267 65.546 62.100 0.299 0.000 2.373 85 T CB -0.494 68.663 68.868 0.481 0.000 2.821 85 T HN -0.040 7.849 8.240 -0.585 0.000 0.696 86 V N -5.026 114.969 119.914 0.135 0.000 0.382 86 V HA -0.428 3.767 4.120 0.109 -0.010 0.092 86 V C -1.650 174.489 176.094 0.074 0.000 2.752 86 V CA 2.436 64.789 62.300 0.089 0.000 3.819 86 V CB -0.888 30.957 31.823 0.037 0.000 1.073 86 V HN 0.444 8.678 8.190 0.181 0.065 1.130 87 D N -0.818 119.639 120.400 0.095 0.000 2.476 87 D HA 0.190 4.860 4.640 0.048 0.000 0.251 87 D C -0.817 175.543 176.300 0.101 0.000 1.291 87 D CA -0.208 53.835 54.000 0.072 0.000 0.939 87 D CB 0.704 41.532 40.800 0.047 0.000 1.221 87 D HN -0.464 7.867 8.370 0.127 0.115 0.567 88 c N 8.338 126.996 118.600 0.096 0.000 3.089 88 c HA 0.198 4.837 4.570 0.116 0.000 0.548 88 c C -0.475 173.659 174.090 0.072 0.000 1.205 88 c CA -1.229 55.158 56.329 0.098 0.000 1.398 88 c CB -2.915 39.653 42.510 0.098 0.000 1.764 88 c HN 0.642 8.797 8.230 0.086 0.126 0.638 89 T N 2.179 116.772 114.554 0.065 0.000 3.022 89 T HA 0.082 4.460 4.350 0.048 0.000 0.250 89 T C 0.837 175.567 174.700 0.050 0.000 1.060 89 T CA 1.108 63.237 62.100 0.049 0.000 1.013 89 T CB 0.218 69.105 68.868 0.032 0.000 0.982 89 T HN -0.109 8.104 8.240 0.072 0.070 0.508 90 T N 3.578 118.169 114.554 0.061 0.000 2.837 90 T HA -0.077 4.301 4.350 0.046 0.000 0.248 90 T C -1.043 173.694 174.700 0.061 0.000 1.033 90 T CA 2.068 64.202 62.100 0.056 0.000 1.150 90 T CB 0.633 69.538 68.868 0.061 0.000 0.865 90 T HN -0.076 8.175 8.240 0.074 0.034 0.425 91 A N 1.694 124.557 122.820 0.072 0.000 2.309 91 A HA 0.083 4.456 4.320 0.090 0.000 0.290 91 A C -1.211 176.426 177.584 0.088 0.000 1.206 91 A CA -0.774 51.316 52.037 0.089 0.000 0.850 91 A CB 0.661 19.723 19.000 0.102 0.000 1.118 91 A HN -0.349 7.846 8.150 0.076 0.000 0.523 92 A N 3.045 125.923 122.820 0.096 0.000 2.545 92 A HA -0.148 4.217 4.320 0.076 0.000 0.253 92 A C -0.361 177.258 177.584 0.057 0.000 1.074 92 A CA 0.184 52.270 52.037 0.081 0.000 0.760 92 A CB 0.280 19.331 19.000 0.086 0.000 1.005 92 A HN 0.115 8.329 8.150 0.107 0.000 0.506 93 c N 4.045 122.670 118.600 0.041 0.000 2.415 93 c HA 0.023 4.586 4.570 -0.012 0.000 0.369 93 c C -0.606 173.482 174.090 -0.003 0.000 1.279 93 c CA -0.966 55.369 56.329 0.011 0.000 1.886 93 c CB -0.823 41.702 42.510 0.024 0.000 2.468 93 c HN 0.451 8.711 8.230 0.050 0.000 0.553 94 Q N 3.216 122.992 119.800 -0.039 0.000 2.331 94 Q HA 0.267 4.781 4.340 -0.017 -0.184 0.257 94 Q C -0.728 175.249 176.000 -0.038 0.000 0.957 94 Q CA -1.129 54.650 55.803 -0.040 0.000 0.923 94 Q CB 0.919 29.616 28.738 -0.069 0.000 1.212 94 Q HN 0.325 8.549 8.270 -0.075 0.000 0.443 95 V N 4.914 124.818 119.914 -0.017 0.000 2.389 95 V HA -0.149 4.086 4.120 -0.015 -0.124 0.264 95 V C -0.539 175.550 176.094 -0.008 0.000 1.049 95 V CA -0.255 62.039 62.300 -0.010 0.000 0.932 95 V CB -1.100 30.724 31.823 0.002 0.000 1.011 95 V HN 0.594 8.696 8.190 -0.008 0.083 0.475 96 G N 6.509 115.303 108.800 -0.009 0.000 2.606 96 G HA2 0.273 4.242 3.960 0.015 0.000 0.300 96 G HA3 0.273 4.310 3.960 -0.009 -0.082 0.300 96 G C -2.926 171.982 174.900 0.014 0.000 1.360 96 G CA -0.065 45.036 45.100 0.002 0.000 0.783 96 G HN 0.609 8.786 8.290 -0.014 0.104 0.484 97 L N -4.221 117.025 121.223 0.038 0.000 2.334 97 L HA 0.920 5.443 4.340 0.055 -0.150 0.270 97 L C -0.996 175.854 176.870 -0.034 0.000 1.018 97 L CA -2.678 52.200 54.840 0.062 0.000 0.811 97 L CB 2.423 44.586 42.059 0.174 0.000 1.271 97 L HN 0.075 8.334 8.230 0.049 0.000 0.443 98 S N -0.566 115.068 115.700 -0.109 0.000 2.565 98 S HA 0.206 4.521 4.470 -0.258 0.000 0.290 98 S C -0.311 173.813 174.600 -0.793 0.000 1.150 98 S CA -1.284 56.745 58.200 -0.286 0.000 1.058 98 S CB 2.134 65.244 63.200 -0.150 0.000 1.032 98 S HN 0.169 8.362 8.310 -0.030 0.100 0.510 99 D N 5.737 125.602 120.400 -0.892 0.000 2.294 99 D HA 0.267 2.816 4.640 -3.484 0.000 0.250 99 D C 0.357 176.346 176.300 -0.518 0.000 1.058 99 D CA -0.640 52.544 54.000 -1.360 0.000 0.950 99 D CB 1.632 42.046 40.800 -0.644 0.000 1.158 99 D HN -0.427 7.628 8.370 -0.526 0.000 0.453 100 A N -1.032 121.658 122.820 -0.217 0.000 2.302 100 A HA -0.003 4.284 4.320 -0.054 0.000 0.219 100 A C -0.600 176.981 177.584 -0.006 0.000 1.243 100 A CA 1.644 53.668 52.037 -0.022 0.000 0.856 100 A CB -0.558 18.505 19.000 0.105 0.000 0.893 100 A HN 0.527 8.670 8.150 -0.012 0.000 0.491 101 A N -1.766 121.030 122.820 -0.039 0.000 2.014 101 A HA 0.078 4.405 4.320 0.011 0.000 0.210 101 A C 0.248 177.816 177.584 -0.027 0.000 1.188 101 A CA 0.112 52.142 52.037 -0.011 0.000 0.731 101 A CB 0.224 19.228 19.000 0.006 0.000 0.858 101 A HN -0.027 7.959 8.150 -0.109 0.098 0.464 102 G N -1.843 106.919 108.800 -0.063 0.000 2.327 102 G HA2 -0.234 3.693 3.960 -0.054 0.000 0.159 102 G HA3 -0.234 3.712 3.960 -0.022 0.000 0.159 102 G C -1.655 173.200 174.900 -0.076 0.000 1.056 102 G CA -0.399 44.669 45.100 -0.053 0.000 0.751 102 G HN -0.081 8.144 8.290 -0.108 0.000 0.488 103 N N -1.519 117.114 118.700 -0.111 0.000 2.455 103 N HA 0.221 4.897 4.740 -0.107 0.000 0.278 103 N C -1.885 173.535 175.510 -0.150 0.000 1.291 103 N CA -1.179 51.804 53.050 -0.112 0.000 0.780 103 N CB 2.763 41.206 38.487 -0.073 0.000 1.520 103 N HN -0.662 7.719 8.380 -0.142 -0.086 0.486 104 G N -1.762 106.954 108.800 -0.140 0.000 4.782 104 G HA2 0.196 4.061 3.960 -0.157 0.000 0.327 104 G HA3 0.196 4.043 3.960 -0.188 0.000 0.327 104 G C -1.497 173.343 174.900 -0.099 0.000 1.466 104 G CA -1.769 43.241 45.100 -0.149 0.000 1.017 104 G HN 0.291 8.508 8.290 -0.121 0.000 0.543 105 P HA -0.020 4.382 4.420 -0.029 0.000 0.219 105 P C 0.081 177.368 177.300 -0.021 0.000 1.154 105 P CA 0.392 63.474 63.100 -0.030 0.000 0.826 105 P CB 0.710 32.406 31.700 -0.007 0.000 0.795 106 E N -1.142 119.046 120.200 -0.020 0.000 2.313 106 E HA 0.078 4.429 4.350 0.002 0.000 0.272 106 E C -0.836 175.746 176.600 -0.030 0.000 1.038 106 E CA 0.022 56.418 56.400 -0.005 0.000 0.863 106 E CB 0.921 30.639 29.700 0.030 0.000 1.060 106 E HN -0.205 8.137 8.360 -0.030 0.000 0.402 107 G N 0.920 109.707 108.800 -0.021 0.000 2.414 107 G HA2 -0.178 3.896 3.960 -0.027 0.000 0.213 107 G HA3 -0.178 3.748 3.960 -0.057 0.000 0.213 107 G C -2.224 172.663 174.900 -0.022 0.000 1.444 107 G CA -0.488 44.593 45.100 -0.033 0.000 1.076 107 G HN 0.213 8.499 8.290 -0.008 0.000 0.638 108 V N 2.820 122.726 119.914 -0.013 0.000 2.350 108 V HA 0.202 4.319 4.120 -0.006 0.000 0.276 108 V C -0.947 175.146 176.094 -0.003 0.000 1.028 108 V CA -3.248 59.048 62.300 -0.006 0.000 0.860 108 V CB 2.092 33.913 31.823 -0.003 0.000 0.990 108 V HN 0.021 8.097 8.190 -0.010 0.108 0.453 109 A N 9.563 132.385 122.820 0.003 0.000 2.752 109 A HA -0.110 4.285 4.320 0.011 -0.068 0.292 109 A C -0.952 176.645 177.584 0.021 0.000 1.597 109 A CA 0.267 52.313 52.037 0.015 0.000 1.241 109 A CB -1.500 17.517 19.000 0.029 0.000 1.061 109 A HN 0.530 8.682 8.150 0.004 0.000 0.576 110 I N 3.790 124.374 120.570 0.022 0.000 2.612 110 I HA -0.190 3.995 4.170 0.024 0.000 0.295 110 I C -1.130 175.020 176.117 0.055 0.000 1.011 110 I CA -0.420 60.898 61.300 0.031 0.000 1.326 110 I CB 2.275 40.290 38.000 0.024 0.000 1.427 110 I HN -0.266 7.949 8.210 0.016 0.005 0.537 111 S N 3.509 119.255 115.700 0.078 0.000 6.924 111 S HA -0.060 4.467 4.470 0.090 -0.003 0.057 111 S C -1.487 173.237 174.600 0.207 0.000 1.385 111 S CA 1.207 59.476 58.200 0.116 0.000 1.160 111 S CB 0.628 63.898 63.200 0.116 0.000 1.302 111 S HN 0.672 9.057 8.310 0.071 -0.032 0.521 112 F N 1.784 121.741 119.950 0.011 0.000 2.630 112 F HA 0.251 4.783 4.527 0.008 0.000 0.325 112 F C -2.233 173.572 175.800 0.009 0.000 1.184 112 F CA -1.376 56.630 58.000 0.009 0.000 1.011 112 F CB 2.590 41.596 39.000 0.010 0.000 1.268 112 F HN -0.531 7.877 8.300 0.180 0.000 0.480 113 N N 0.000 118.445 118.700 -0.425 0.000 1.763 113 N HA 0.000 4.577 4.740 -0.271 0.000 0.220 113 N CA 0.000 52.759 53.050 -0.485 0.000 0.885 113 N CB 0.000 38.308 38.487 -0.298 0.000 1.341 113 N HN 0.000 8.311 8.380 -0.116 0.000 0.667