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 1o5p_60_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 4.318 4.320 -0.004 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 A N 1.537 124.357 122.820 -0.000 0.000 2.281 2 A HA 0.474 4.798 4.320 0.007 0.000 0.329 2 A C -1.849 175.739 177.584 0.006 0.000 1.122 2 A CA -1.287 50.754 52.037 0.005 0.000 0.850 2 A CB 0.199 19.204 19.000 0.008 0.000 1.207 2 A HN 0.168 8.318 8.150 -0.001 0.000 0.495 3 P HA 0.255 4.704 4.420 0.002 -0.028 0.270 3 P C -1.395 175.916 177.300 0.019 0.000 1.223 3 P CA -0.282 62.829 63.100 0.018 0.000 0.785 3 P CB 0.484 32.215 31.700 0.052 0.000 0.923 4 T N -3.560 111.003 114.554 0.015 0.000 2.843 4 T HA 0.154 4.513 4.350 0.016 0.000 0.302 4 T C -2.249 172.459 174.700 0.014 0.000 1.232 4 T CA -1.573 60.534 62.100 0.012 0.000 1.009 4 T CB 2.627 71.496 68.868 0.002 0.000 1.254 4 T HN 0.523 8.730 8.240 0.011 0.040 0.504 5 A N 1.111 123.938 122.820 0.011 0.000 2.429 5 A HA 0.429 4.841 4.320 0.005 -0.089 0.289 5 A C -1.063 176.520 177.584 -0.002 0.000 1.043 5 A CA -0.288 51.754 52.037 0.008 0.000 0.722 5 A CB 2.961 21.971 19.000 0.018 0.000 1.243 5 A HN 0.284 8.440 8.150 0.009 0.000 0.415 6 T N 4.159 118.707 114.554 -0.009 0.000 2.842 6 T HA 0.264 4.605 4.350 -0.014 0.000 0.308 6 T C -1.444 173.243 174.700 -0.022 0.000 1.041 6 T CA -0.897 61.194 62.100 -0.015 0.000 0.964 6 T CB -0.223 68.635 68.868 -0.016 0.000 0.972 6 T HN -0.056 8.077 8.240 -0.009 0.102 0.460 7 V N 8.154 128.051 119.914 -0.027 0.000 2.513 7 V HA 0.847 5.223 4.120 -0.038 -0.279 0.299 7 V C -0.635 175.432 176.094 -0.045 0.000 1.035 7 V CA -2.055 60.222 62.300 -0.038 0.000 0.889 7 V CB 2.153 33.950 31.823 -0.044 0.000 0.988 7 V HN 0.256 8.432 8.190 -0.024 0.000 0.440 8 T N 6.418 120.941 114.554 -0.051 0.000 2.907 8 T HA 0.258 4.656 4.350 -0.068 -0.089 0.344 8 T C -2.859 171.804 174.700 -0.061 0.000 1.675 8 T CA -1.371 60.695 62.100 -0.058 0.000 1.076 8 T CB 2.735 71.576 68.868 -0.045 0.000 1.483 8 T HN 0.626 8.727 8.240 -0.050 0.109 0.487 9 P HA 0.289 4.666 4.420 -0.071 0.000 0.277 9 P C -1.155 176.076 177.300 -0.115 0.000 1.240 9 P CA -0.436 62.613 63.100 -0.084 0.000 0.798 9 P CB 0.608 32.256 31.700 -0.087 0.000 0.979 10 S N -0.978 114.652 115.700 -0.116 0.000 2.486 10 S HA -0.102 4.276 4.470 -0.154 0.000 0.220 10 S C -0.569 173.898 174.600 -0.222 0.000 1.011 10 S CA 1.294 59.407 58.200 -0.146 0.000 0.921 10 S CB 0.671 63.812 63.200 -0.100 0.000 0.785 10 S HN 0.369 8.621 8.310 -0.096 0.000 0.517 11 S N -0.198 115.383 115.700 -0.198 0.000 2.599 11 S HA 0.535 5.078 4.470 -0.391 -0.308 0.287 11 S C 0.131 174.608 174.600 -0.205 0.000 1.105 11 S CA -0.677 57.375 58.200 -0.245 0.000 0.899 11 S CB 3.253 66.364 63.200 -0.148 0.000 1.100 11 S HN -0.740 7.482 8.310 -0.147 0.000 0.482 12 G N 1.730 110.402 108.800 -0.212 0.000 2.212 12 G HA2 -0.367 3.536 3.960 -0.095 0.000 0.255 12 G HA3 -0.367 3.535 3.960 -0.097 0.000 0.255 12 G C -0.675 174.140 174.900 -0.142 0.000 1.062 12 G CA 0.752 45.774 45.100 -0.131 0.000 0.815 12 G HN 0.380 8.512 8.290 -0.263 0.000 0.497 13 L N -2.255 118.835 121.223 -0.222 0.000 2.221 13 L HA 0.002 4.261 4.340 -0.134 0.000 0.202 13 L C -0.558 176.264 176.870 -0.079 0.000 1.074 13 L CA 0.017 54.751 54.840 -0.177 0.000 0.795 13 L CB 0.811 42.691 42.059 -0.298 0.000 0.960 13 L HN -0.044 7.978 8.230 -0.346 0.000 0.458 14 S N -4.165 111.510 115.700 -0.043 0.000 3.282 14 S HA -0.241 4.309 4.470 0.134 0.000 0.856 14 S C -1.510 173.144 174.600 0.091 0.000 1.110 14 S CA 0.198 58.437 58.200 0.065 0.000 1.106 14 S CB 1.309 64.527 63.200 0.031 0.000 0.770 14 S HN -0.604 7.634 8.310 -0.120 0.000 0.262 15 D N 3.777 124.253 120.400 0.128 0.000 2.455 15 D HA -0.210 4.512 4.640 0.136 0.000 0.265 15 D C 0.753 177.093 176.300 0.067 0.000 1.284 15 D CA 1.324 55.389 54.000 0.108 0.000 0.944 15 D CB -0.486 40.369 40.800 0.091 0.000 1.121 15 D HN 0.208 8.663 8.370 0.141 0.000 0.525 16 G N 3.078 111.913 108.800 0.058 0.000 2.159 16 G HA2 -0.329 3.656 3.960 0.041 0.000 0.170 16 G HA3 -0.329 3.653 3.960 0.036 0.000 0.170 16 G C -1.051 173.861 174.900 0.020 0.000 1.007 16 G CA -0.403 44.720 45.100 0.038 0.000 0.672 16 G HN 0.328 8.658 8.290 0.068 0.000 0.507 17 T N 0.669 115.228 114.554 0.008 0.000 2.892 17 T HA 0.316 4.662 4.350 -0.007 0.000 0.280 17 T C -1.974 172.714 174.700 -0.019 0.000 1.004 17 T CA -1.790 60.302 62.100 -0.012 0.000 0.950 17 T CB 1.770 70.620 68.868 -0.032 0.000 1.309 17 T HN -0.460 7.788 8.240 0.014 0.000 0.592 18 V N -0.242 119.654 119.914 -0.030 0.000 2.789 18 V HA 0.580 4.835 4.120 -0.029 -0.152 0.311 18 V C -0.891 175.174 176.094 -0.049 0.000 1.073 18 V CA -1.619 60.662 62.300 -0.032 0.000 0.921 18 V CB 3.319 35.129 31.823 -0.021 0.000 1.009 18 V HN 0.070 8.241 8.190 -0.032 0.000 0.426 19 V N 0.569 120.450 119.914 -0.055 0.000 2.919 19 V HA 0.414 4.495 4.120 -0.066 0.000 0.316 19 V C -2.004 174.059 176.094 -0.051 0.000 1.077 19 V CA -2.882 59.380 62.300 -0.065 0.000 0.977 19 V CB 2.903 34.673 31.823 -0.087 0.000 1.039 19 V HN 1.036 9.101 8.190 -0.050 0.095 0.441 20 K N 3.338 123.709 120.400 -0.048 0.000 2.334 20 K HA 0.301 4.726 4.320 -0.035 -0.127 0.265 20 K C -1.692 174.884 176.600 -0.040 0.000 1.039 20 K CA -1.475 54.788 56.287 -0.039 0.000 0.920 20 K CB 1.608 34.088 32.500 -0.033 0.000 1.160 20 K HN 0.568 8.666 8.250 -0.052 0.121 0.451 21 V N 6.303 126.193 119.914 -0.040 0.000 2.472 21 V HA 0.204 4.393 4.120 -0.038 -0.092 0.290 21 V C -2.886 173.192 176.094 -0.027 0.000 1.037 21 V CA -2.450 59.828 62.300 -0.038 0.000 0.908 21 V CB 2.606 34.400 31.823 -0.048 0.000 0.985 21 V HN 0.068 8.234 8.190 -0.039 0.000 0.454 22 A N 6.372 129.179 122.820 -0.020 0.000 2.527 22 A HA 1.163 5.643 4.320 -0.015 -0.169 0.293 22 A C -1.790 175.791 177.584 -0.005 0.000 1.117 22 A CA -1.878 50.150 52.037 -0.014 0.000 0.723 22 A CB 4.279 23.269 19.000 -0.017 0.000 1.313 22 A HN -0.451 7.588 8.150 -0.021 0.099 0.411 23 G N -3.097 105.700 108.800 -0.005 0.000 2.638 23 G HA2 0.627 4.795 3.960 0.013 0.000 0.302 23 G HA3 0.627 4.596 3.960 0.015 0.000 0.302 23 G C -2.832 172.057 174.900 -0.018 0.000 1.365 23 G CA -0.965 44.136 45.100 0.003 0.000 0.987 23 G HN 0.083 8.257 8.290 -0.012 0.109 0.495 24 A N 1.943 124.754 122.820 -0.015 0.000 2.408 24 A HA 0.604 4.998 4.320 -0.040 -0.098 0.295 24 A C -0.980 176.587 177.584 -0.027 0.000 1.040 24 A CA -0.808 51.212 52.037 -0.027 0.000 0.707 24 A CB 2.352 21.341 19.000 -0.019 0.000 1.235 24 A HN 1.076 9.155 8.150 -0.002 0.070 0.418 25 G N 2.248 111.022 108.800 -0.044 0.000 2.142 25 G HA2 -0.335 3.917 3.960 -0.040 0.000 0.225 25 G HA3 -0.335 3.774 3.960 -0.020 -0.162 0.225 25 G C -0.965 173.909 174.900 -0.044 0.000 1.015 25 G CA 0.076 45.154 45.100 -0.036 0.000 0.716 25 G HN 0.280 8.535 8.290 -0.057 0.000 0.508 26 L N -3.040 118.123 121.223 -0.099 0.000 2.469 26 L HA 0.056 4.389 4.340 -0.012 0.000 0.253 26 L C 0.477 177.224 176.870 -0.205 0.000 1.143 26 L CA -1.797 52.951 54.840 -0.154 0.000 0.804 26 L CB 0.331 42.157 42.059 -0.390 0.000 1.214 26 L HN -0.894 7.263 8.230 -0.122 0.000 0.476 27 Q N -0.339 119.351 119.800 -0.183 0.000 2.586 27 Q HA -0.305 4.018 4.340 -0.028 0.000 0.312 27 Q C -0.287 175.610 176.000 -0.171 0.000 1.165 27 Q CA 0.734 56.480 55.803 -0.095 0.000 1.065 27 Q CB -0.600 28.172 28.738 0.057 0.000 1.054 27 Q HN -0.073 8.154 8.270 -0.072 0.000 0.408 28 A N 5.116 127.872 122.820 -0.107 0.000 3.052 28 A HA -0.183 4.197 4.320 -0.126 -0.136 0.285 28 A C -0.257 177.284 177.584 -0.071 0.000 1.928 28 A CA 0.837 52.816 52.037 -0.095 0.000 1.453 28 A CB -1.542 17.423 19.000 -0.058 0.000 0.970 28 A HN -0.100 8.006 8.150 -0.073 0.000 0.603 29 G N 1.621 110.367 108.800 -0.090 0.000 2.321 29 G HA2 -0.101 3.834 3.960 -0.041 0.000 0.219 29 G HA3 -0.101 3.844 3.960 -0.024 0.000 0.219 29 G C -1.601 173.287 174.900 -0.020 0.000 1.057 29 G CA -0.160 44.914 45.100 -0.043 0.000 0.849 29 G HN 0.286 8.401 8.290 -0.148 0.086 0.520 30 T N -1.600 112.920 114.554 -0.056 0.000 3.066 30 T HA 0.179 4.587 4.350 0.097 0.000 0.318 30 T C -0.629 174.143 174.700 0.121 0.000 0.979 30 T CA -1.873 60.271 62.100 0.072 0.000 1.025 30 T CB 1.635 70.645 68.868 0.238 0.000 1.002 30 T HN -0.564 7.582 8.240 -0.156 0.000 0.453 31 A N 6.441 129.348 122.820 0.144 0.000 2.532 31 A HA -0.193 4.392 4.320 0.099 -0.205 0.269 31 A C -1.250 176.550 177.584 0.360 0.000 1.079 31 A CA 1.123 53.259 52.037 0.165 0.000 0.800 31 A CB -0.664 18.405 19.000 0.114 0.000 1.000 31 A HN 0.270 8.485 8.150 0.108 0.000 0.522 32 Y N 4.530 124.830 120.300 -0.000 0.000 2.453 32 Y HA 0.290 4.947 4.550 -0.007 -0.111 0.326 32 Y C -0.583 175.305 175.900 -0.020 0.000 1.186 32 Y CA -2.199 55.895 58.100 -0.011 0.000 1.200 32 Y CB 2.606 41.055 38.460 -0.019 0.000 1.247 32 Y HN 0.489 8.813 8.280 0.252 0.108 0.482 33 D N -1.272 119.157 120.400 0.049 0.000 2.332 33 D HA 0.360 5.114 4.640 0.015 -0.106 0.252 33 D C -1.768 174.482 176.300 -0.083 0.000 1.050 33 D CA -0.911 53.073 54.000 -0.027 0.000 0.970 33 D CB 3.696 44.448 40.800 -0.079 0.000 1.141 33 D HN -0.178 8.092 8.370 -0.049 0.070 0.485 34 V N 0.446 120.266 119.914 -0.156 0.000 2.610 34 V HA 0.643 4.880 4.120 -0.149 -0.207 0.298 34 V C -2.362 173.566 176.094 -0.276 0.000 1.067 34 V CA -2.125 60.078 62.300 -0.163 0.000 0.894 34 V CB 2.515 34.295 31.823 -0.071 0.000 1.015 34 V HN 0.004 8.089 8.190 -0.174 0.000 0.432 35 G N 6.058 114.666 108.800 -0.320 0.000 2.488 35 G HA2 0.419 4.343 3.960 -0.228 0.000 0.301 35 G HA3 0.419 4.005 3.960 -0.595 0.017 0.301 35 G C -3.914 170.842 174.900 -0.240 0.000 1.339 35 G CA 0.822 45.714 45.100 -0.347 0.000 0.803 35 G HN 0.143 8.268 8.290 -0.274 0.000 0.482 36 Q N 0.559 120.271 119.800 -0.146 0.000 2.398 36 Q HA 0.575 5.016 4.340 -0.115 -0.169 0.251 36 Q C -1.171 174.860 176.000 0.052 0.000 0.999 36 Q CA -1.288 54.471 55.803 -0.073 0.000 0.874 36 Q CB 0.606 29.299 28.738 -0.076 0.000 1.215 36 Q HN 0.628 9.380 8.270 -0.111 -0.548 0.470 37 c N 4.364 122.941 118.600 -0.038 0.000 2.712 37 c HA 0.658 5.466 4.570 0.189 -0.124 0.308 37 c C -1.710 172.328 174.090 -0.087 0.000 1.201 37 c CA -2.142 54.169 56.329 -0.030 0.000 1.554 37 c CB 3.701 46.043 42.510 -0.279 0.000 2.117 37 c HN 0.314 8.463 8.230 -0.134 0.000 0.480 38 A N -0.560 122.242 122.820 -0.030 0.000 2.355 38 A HA 0.565 4.873 4.320 -0.020 0.000 0.317 38 A C -2.079 175.396 177.584 -0.182 0.000 1.094 38 A CA -1.673 50.352 52.037 -0.020 0.000 0.764 38 A CB 3.236 22.388 19.000 0.253 0.000 1.230 38 A HN 0.672 8.808 8.150 -0.024 0.000 0.448 39 W N 3.322 124.600 121.300 -0.037 0.000 2.308 39 W HA 0.630 5.475 4.660 -0.120 -0.257 0.311 39 W C 0.744 177.177 176.519 -0.143 0.000 1.088 39 W CA -0.700 56.588 57.345 -0.095 0.000 1.309 39 W CB 0.647 30.070 29.460 -0.062 0.000 1.229 39 W HN 0.467 8.761 8.180 0.190 0.000 0.427 40 V N -1.598 118.283 119.914 -0.054 0.000 3.376 40 V HA 0.259 4.326 4.120 -0.087 0.000 0.313 40 V C -0.592 175.450 176.094 -0.087 0.000 1.393 40 V CA -0.405 61.787 62.300 -0.181 0.000 1.125 40 V CB 0.490 31.942 31.823 -0.617 0.000 1.037 40 V HN -0.229 7.886 8.190 -0.125 0.000 0.440 41 D N -1.103 119.297 120.400 0.001 0.000 2.896 41 D HA 0.010 4.658 4.640 0.012 0.000 0.326 41 D C -1.609 174.699 176.300 0.012 0.000 1.348 41 D CA 0.051 54.059 54.000 0.014 0.000 0.746 41 D CB 2.324 43.142 40.800 0.030 0.000 1.307 41 D HN -0.467 7.876 8.370 0.073 0.071 0.447 42 T N 0.914 115.468 114.554 0.001 0.000 2.840 42 T HA -0.152 4.147 4.350 -0.084 0.000 0.276 42 T C 0.547 175.253 174.700 0.009 0.000 0.912 42 T CA 1.630 63.713 62.100 -0.028 0.000 1.116 42 T CB -0.752 68.103 68.868 -0.021 0.000 0.895 42 T HN 0.014 8.262 8.240 0.013 0.000 0.570 43 G N 7.971 116.778 108.800 0.012 0.000 2.149 43 G HA2 -0.331 3.691 3.960 0.103 0.000 0.235 43 G HA3 -0.331 3.673 3.960 0.073 0.000 0.235 43 G C -1.643 173.357 174.900 0.167 0.000 1.018 43 G CA -0.215 44.941 45.100 0.093 0.000 0.728 43 G HN 0.188 8.440 8.290 -0.063 0.000 0.508 44 V N 1.440 121.471 119.914 0.194 0.000 2.326 44 V HA 0.180 4.368 4.120 0.114 0.000 0.281 44 V C -2.082 174.079 176.094 0.112 0.000 1.015 44 V CA -1.019 61.344 62.300 0.105 0.000 0.823 44 V CB 0.154 31.955 31.823 -0.037 0.000 1.009 44 V HN -0.643 7.677 8.190 0.216 0.000 0.436 45 L N 8.883 130.142 121.223 0.061 0.000 2.324 45 L HA 0.465 4.762 4.340 -0.339 -0.161 0.274 45 L C -1.941 174.870 176.870 -0.099 0.000 1.012 45 L CA -1.156 53.592 54.840 -0.155 0.000 0.859 45 L CB 2.155 44.112 42.059 -0.170 0.000 1.224 45 L HN 0.471 8.775 8.230 0.124 0.000 0.429 46 A N 5.960 128.669 122.820 -0.184 0.000 2.294 46 A HA 0.567 5.133 4.320 0.038 -0.223 0.316 46 A C -1.324 176.215 177.584 -0.075 0.000 1.359 46 A CA -1.882 50.094 52.037 -0.102 0.000 0.956 46 A CB 0.586 19.449 19.000 -0.228 0.000 1.155 46 A HN 0.324 8.310 8.150 -0.274 0.000 0.544 47 c N 4.568 123.238 118.600 0.116 0.000 2.401 47 c HA 0.581 5.382 4.570 0.186 -0.120 0.356 47 c C -1.469 172.770 174.090 0.248 0.000 1.192 47 c CA -1.396 55.060 56.329 0.213 0.000 2.028 47 c CB 3.211 45.920 42.510 0.331 0.000 2.344 47 c HN 0.168 8.535 8.230 0.228 0.000 0.525 48 N N 0.965 119.863 118.700 0.330 0.000 2.362 48 N HA 0.604 5.487 4.740 0.078 -0.097 0.298 48 N C -1.901 173.690 175.510 0.135 0.000 1.048 48 N CA -2.621 50.554 53.050 0.208 0.000 0.858 48 N CB 2.709 41.441 38.487 0.408 0.000 1.218 48 N HN -0.170 8.442 8.380 0.387 0.000 0.488 49 P HA 0.123 4.348 4.420 -0.324 0.000 0.269 49 P C -1.668 175.627 177.300 -0.010 0.000 1.461 49 P CA 0.400 63.322 63.100 -0.295 0.000 0.809 49 P CB -0.978 30.368 31.700 -0.591 0.000 1.503 50 A N -2.321 120.554 122.820 0.091 0.000 2.431 50 A HA 0.194 4.546 4.320 0.052 0.000 0.239 50 A C -1.143 176.490 177.584 0.082 0.000 1.230 50 A CA 0.244 52.326 52.037 0.076 0.000 0.928 50 A CB 1.249 20.296 19.000 0.078 0.000 1.006 50 A HN -0.614 7.500 8.150 0.139 0.119 0.520 51 D N -5.828 114.642 120.400 0.117 0.000 2.602 51 D HA 0.130 4.784 4.640 0.024 0.000 0.265 51 D C -1.662 174.640 176.300 0.004 0.000 1.454 51 D CA -0.558 53.464 54.000 0.037 0.000 0.795 51 D CB 2.176 42.966 40.800 -0.015 0.000 1.140 51 D HN -0.543 7.893 8.370 0.207 0.058 0.486 52 F N 1.769 121.686 119.950 -0.055 0.000 2.541 52 F HA 0.011 4.596 4.527 -0.049 -0.088 0.347 52 F C -0.264 175.518 175.800 -0.030 0.000 1.242 52 F CA 1.249 59.217 58.000 -0.054 0.000 1.123 52 F CB -0.362 38.586 39.000 -0.087 0.000 1.354 52 F HN -0.261 8.222 8.300 0.305 0.000 0.621 53 S N 4.149 119.851 115.700 0.004 0.000 2.753 53 S HA 0.416 4.925 4.470 0.064 0.000 0.302 53 S C -1.621 172.992 174.600 0.022 0.000 1.104 53 S CA -0.871 57.346 58.200 0.028 0.000 0.968 53 S CB 2.516 65.717 63.200 0.001 0.000 1.278 53 S HN 0.941 9.068 8.310 -0.119 0.111 0.549 54 S N -0.424 115.294 115.700 0.031 0.000 2.658 54 S HA 0.269 4.900 4.470 0.043 -0.136 0.312 54 S C -2.244 172.383 174.600 0.045 0.000 1.006 54 S CA 0.204 58.432 58.200 0.046 0.000 0.855 54 S CB 1.352 64.594 63.200 0.071 0.000 1.053 54 S HN 0.108 8.434 8.310 0.027 0.000 0.455 55 V N 4.498 124.442 119.914 0.050 0.000 3.147 55 V HA 0.435 4.569 4.120 0.024 0.000 0.306 55 V C -2.180 173.925 176.094 0.018 0.000 1.209 55 V CA -2.123 60.192 62.300 0.025 0.000 1.023 55 V CB 4.093 35.918 31.823 0.003 0.000 1.059 55 V HN 0.575 8.810 8.190 0.075 0.000 0.435 56 T N 6.061 120.608 114.554 -0.011 0.000 2.875 56 T HA 0.223 4.690 4.350 -0.044 -0.144 0.284 56 T C -1.043 173.579 174.700 -0.130 0.000 0.995 56 T CA -0.150 61.919 62.100 -0.052 0.000 1.060 56 T CB 1.103 69.959 68.868 -0.020 0.000 0.967 56 T HN 0.101 8.336 8.240 -0.009 0.000 0.476 57 A N 6.596 129.260 122.820 -0.260 0.000 2.473 57 A HA -0.204 3.905 4.320 -0.227 0.075 0.282 57 A C -0.574 176.921 177.584 -0.148 0.000 1.163 57 A CA 0.425 52.303 52.037 -0.265 0.000 0.827 57 A CB 0.230 18.978 19.000 -0.421 0.000 1.098 57 A HN 0.127 7.968 8.150 -0.355 0.096 0.515 58 D N 4.178 124.516 120.400 -0.103 0.000 1.880 58 D HA -0.227 4.379 4.640 -0.056 0.000 0.265 58 D C 0.928 177.191 176.300 -0.062 0.000 1.095 58 D CA 1.186 55.146 54.000 -0.066 0.000 0.954 58 D CB 0.874 41.644 40.800 -0.050 0.000 1.234 58 D HN -0.448 7.860 8.370 -0.103 0.000 0.465 59 A N -1.327 121.466 122.820 -0.045 0.000 1.873 59 A HA -0.339 3.960 4.320 -0.034 0.000 0.218 59 A C 0.465 178.023 177.584 -0.044 0.000 1.193 59 A CA 3.152 55.166 52.037 -0.038 0.000 0.629 59 A CB -0.275 18.708 19.000 -0.029 0.000 0.826 59 A HN 0.344 8.470 8.150 -0.040 0.000 0.447 60 N N -3.075 115.596 118.700 -0.049 0.000 2.454 60 N HA -0.155 4.558 4.740 -0.045 0.000 0.177 60 N C -0.379 175.082 175.510 -0.080 0.000 1.049 60 N CA 0.585 53.604 53.050 -0.052 0.000 0.887 60 N CB 0.763 39.226 38.487 -0.040 0.000 1.095 60 N HN -0.222 8.129 8.380 -0.048 0.000 0.446 61 G N -1.784 106.959 108.800 -0.095 0.000 3.030 61 G HA2 -0.214 3.634 3.960 -0.155 0.000 0.233 61 G HA3 -0.214 3.785 3.960 -0.203 -0.161 0.233 61 G C -1.522 173.304 174.900 -0.124 0.000 1.091 61 G CA -0.215 44.795 45.100 -0.150 0.000 1.113 61 G HN -0.202 8.042 8.290 -0.077 0.000 0.556 62 S N 0.334 115.982 115.700 -0.086 0.000 2.480 62 S HA 0.858 5.487 4.470 -0.057 -0.193 0.286 62 S C -1.126 173.440 174.600 -0.057 0.000 1.180 62 S CA -1.765 56.398 58.200 -0.061 0.000 1.075 62 S CB 1.500 64.674 63.200 -0.042 0.000 0.996 62 S HN -0.425 7.838 8.310 -0.078 0.000 0.487 63 A N 6.066 128.860 122.820 -0.043 0.000 2.457 63 A HA 0.348 4.651 4.320 -0.029 0.000 0.283 63 A C -2.114 175.460 177.584 -0.017 0.000 1.166 63 A CA -0.244 51.776 52.037 -0.028 0.000 0.740 63 A CB 2.068 21.056 19.000 -0.019 0.000 1.181 63 A HN 0.826 8.889 8.150 -0.037 0.065 0.446 64 S N 4.544 120.234 115.700 -0.017 0.000 2.605 64 S HA 0.811 5.491 4.470 -0.017 -0.220 0.308 64 S C -1.002 173.589 174.600 -0.015 0.000 1.113 64 S CA -0.690 57.500 58.200 -0.017 0.000 1.049 64 S CB 2.686 65.876 63.200 -0.018 0.000 1.001 64 S HN 0.196 8.495 8.310 -0.018 0.000 0.480 65 T N 5.007 119.551 114.554 -0.017 0.000 2.956 65 T HA 0.382 4.724 4.350 -0.013 0.000 0.312 65 T C -2.140 172.548 174.700 -0.021 0.000 1.151 65 T CA -1.318 60.773 62.100 -0.016 0.000 1.024 65 T CB 2.539 71.400 68.868 -0.012 0.000 1.140 65 T HN 0.738 8.966 8.240 -0.021 0.000 0.473 66 S N 5.785 121.475 115.700 -0.018 0.000 2.480 66 S HA 0.851 5.500 4.470 -0.028 -0.196 0.286 66 S C -0.773 173.816 174.600 -0.018 0.000 1.180 66 S CA -1.014 57.173 58.200 -0.022 0.000 1.075 66 S CB 0.908 64.096 63.200 -0.019 0.000 0.996 66 S HN 0.115 8.417 8.310 -0.013 0.000 0.487 67 L N 1.651 122.860 121.223 -0.023 0.000 2.341 67 L HA 0.432 4.770 4.340 -0.004 0.000 0.254 67 L C -1.608 175.253 176.870 -0.016 0.000 1.040 67 L CA -1.603 53.228 54.840 -0.014 0.000 0.837 67 L CB 2.490 44.539 42.059 -0.017 0.000 1.425 67 L HN 0.590 8.801 8.230 -0.032 0.000 0.414 68 T N 2.254 116.808 114.554 -0.001 0.000 2.837 68 T HA 0.507 5.025 4.350 -0.010 -0.174 0.285 68 T C -1.200 173.502 174.700 0.003 0.000 0.984 68 T CA -0.871 61.230 62.100 0.001 0.000 1.049 68 T CB 0.474 69.353 68.868 0.017 0.000 0.947 68 T HN -0.250 7.997 8.240 0.010 0.000 0.472 69 V N 1.692 121.598 119.914 -0.013 0.000 2.932 69 V HA 0.891 5.112 4.120 -0.005 -0.104 0.307 69 V C -2.476 173.619 176.094 0.001 0.000 1.147 69 V CA -2.690 59.593 62.300 -0.029 0.000 0.951 69 V CB 2.754 34.525 31.823 -0.087 0.000 1.031 69 V HN -0.047 8.130 8.190 -0.020 0.000 0.426 70 R N 2.593 123.113 120.500 0.032 0.000 2.929 70 R HA 0.372 4.909 4.340 0.328 0.000 0.259 70 R C -1.249 175.150 176.300 0.166 0.000 1.141 70 R CA -1.320 54.903 56.100 0.206 0.000 0.991 70 R CB 1.434 31.823 30.300 0.148 0.000 1.287 70 R HN -0.387 8.007 8.270 -0.040 -0.148 0.450 71 R N -1.482 119.080 120.500 0.103 0.000 2.343 71 R HA -0.216 3.331 4.340 -1.321 0.000 0.182 71 R C 0.404 176.662 176.300 -0.069 0.000 0.893 71 R CA 1.072 56.870 56.100 -0.505 0.000 1.022 71 R CB -0.424 29.614 30.300 -0.435 0.000 0.658 71 R HN 0.265 8.697 8.270 0.270 0.000 0.521 72 S N 1.589 117.339 115.700 0.082 0.000 2.558 72 S HA -0.208 4.625 4.470 0.375 -0.138 0.288 72 S C -0.821 174.074 174.600 0.492 0.000 1.318 72 S CA 0.607 58.980 58.200 0.289 0.000 1.056 72 S CB 0.555 63.840 63.200 0.141 0.000 0.853 72 S HN -0.070 8.241 8.310 0.001 0.000 0.505 73 F N -2.288 117.696 119.950 0.056 0.000 2.654 73 F HA 0.152 4.728 4.527 0.081 0.000 0.314 73 F C -1.408 174.469 175.800 0.129 0.000 1.116 73 F CA -2.649 55.401 58.000 0.084 0.000 1.017 73 F CB 1.313 40.359 39.000 0.077 0.000 1.285 73 F HN -0.073 8.328 8.300 0.337 0.101 0.448 74 E N 2.082 122.356 120.200 0.124 0.000 3.131 74 E HA -0.345 4.083 4.350 0.130 0.000 0.258 74 E C 0.952 177.573 176.600 0.035 0.000 0.901 74 E CA 1.320 57.812 56.400 0.153 0.000 0.964 74 E CB -0.769 29.149 29.700 0.363 0.000 0.903 74 E HN 0.546 9.199 8.360 0.208 -0.168 0.537 75 G N 3.689 112.498 108.800 0.015 0.000 3.709 75 G HA2 0.028 3.762 3.960 -0.247 0.000 0.272 75 G HA3 0.028 4.101 3.960 0.031 -0.094 0.272 75 G C -0.843 174.159 174.900 0.170 0.000 1.259 75 G CA -1.167 43.919 45.100 -0.024 0.000 1.512 75 G HN 0.104 8.423 8.290 0.048 0.000 0.625 76 F N 1.805 121.746 119.950 -0.017 0.000 2.417 76 F HA -0.350 4.184 4.527 0.011 0.000 0.412 76 F C -0.765 175.074 175.800 0.065 0.000 0.964 76 F CA 1.184 59.197 58.000 0.020 0.000 1.081 76 F CB -0.137 38.865 39.000 0.004 0.000 0.909 76 F HN -0.097 8.517 8.300 0.669 0.086 0.522 77 L N 5.525 126.828 121.223 0.133 0.000 2.290 77 L HA 0.110 4.694 4.340 0.170 -0.142 0.284 77 L C 0.078 177.056 176.870 0.179 0.000 1.078 77 L CA -0.928 54.011 54.840 0.165 0.000 0.815 77 L CB 0.971 43.130 42.059 0.167 0.000 1.162 77 L HN 0.050 8.284 8.230 0.008 0.000 0.435 78 F N 8.978 128.985 119.950 0.094 0.000 2.521 78 F HA -0.210 4.383 4.527 0.109 0.000 0.384 78 F C -0.641 175.203 175.800 0.073 0.000 1.148 78 F CA 1.184 59.241 58.000 0.095 0.000 1.364 78 F CB -0.598 38.459 39.000 0.096 0.000 1.748 78 F HN 0.314 8.828 8.300 0.357 0.000 0.660 79 D N 0.675 121.012 120.400 -0.104 0.000 2.742 79 D HA -0.007 4.529 4.640 -0.173 0.000 0.302 79 D C 0.729 176.961 176.300 -0.114 0.000 1.588 79 D CA 0.409 54.349 54.000 -0.101 0.000 0.873 79 D CB 0.935 41.751 40.800 0.027 0.000 1.418 79 D HN 0.426 8.675 8.370 -0.068 0.081 0.420 80 G N 0.168 108.878 108.800 -0.149 0.000 2.320 80 G HA2 -0.400 3.474 3.960 -0.143 0.000 0.242 80 G HA3 -0.400 3.492 3.960 -0.114 0.000 0.242 80 G C -0.800 174.027 174.900 -0.122 0.000 1.033 80 G CA 0.839 45.860 45.100 -0.130 0.000 0.620 80 G HN -0.275 7.905 8.290 -0.183 0.000 0.517 81 T N -1.961 112.541 114.554 -0.087 0.000 2.918 81 T HA 0.044 4.328 4.350 -0.111 0.000 0.283 81 T C -1.116 173.523 174.700 -0.102 0.000 1.001 81 T CA -1.458 60.591 62.100 -0.085 0.000 1.041 81 T CB 1.630 70.477 68.868 -0.035 0.000 1.028 81 T HN -0.427 7.661 8.240 -0.059 0.116 0.511 82 R N 0.883 121.303 120.500 -0.133 0.000 2.393 82 R HA 0.122 4.364 4.340 -0.164 0.000 0.310 82 R C -1.298 174.997 176.300 -0.009 0.000 0.968 82 R CA -1.078 54.935 56.100 -0.145 0.000 0.867 82 R CB 0.906 31.051 30.300 -0.260 0.000 1.124 82 R HN 0.133 8.323 8.270 -0.133 0.000 0.450 83 W N 5.852 127.087 121.300 -0.108 0.000 2.770 83 W HA -0.161 4.464 4.660 -0.059 0.000 0.256 83 W C -0.476 175.995 176.519 -0.079 0.000 1.291 83 W CA 0.716 58.018 57.345 -0.073 0.000 1.396 83 W CB 0.522 29.949 29.460 -0.055 0.000 1.114 83 W HN 0.115 8.422 8.180 0.212 0.000 0.637 84 G N -3.681 105.162 108.800 0.073 0.000 2.479 84 G HA2 -0.145 3.790 3.960 -0.042 0.000 0.686 84 G HA3 -0.145 3.769 3.960 -0.077 0.000 0.686 84 G C -1.842 173.097 174.900 0.065 0.000 1.295 84 G CA -0.785 44.313 45.100 -0.003 0.000 0.922 84 G HN -0.649 7.652 8.290 0.081 0.037 0.582 85 T N -0.710 113.864 114.554 0.034 0.000 2.751 85 T HA -0.296 4.064 4.350 0.015 0.000 0.279 85 T C 0.116 174.843 174.700 0.045 0.000 0.941 85 T CA 0.309 62.430 62.100 0.035 0.000 1.192 85 T CB 0.033 68.932 68.868 0.051 0.000 0.883 85 T HN -0.057 8.189 8.240 0.010 0.000 0.534 86 V N 7.531 127.388 119.914 -0.095 0.000 2.397 86 V HA -0.169 4.039 4.120 0.147 0.000 0.262 86 V C -0.600 175.554 176.094 0.099 0.000 1.047 86 V CA 0.294 62.539 62.300 -0.091 0.000 1.003 86 V CB 0.504 31.997 31.823 -0.550 0.000 1.037 86 V HN -0.030 8.006 8.190 -0.258 0.000 0.480 87 D N 9.356 129.849 120.400 0.156 0.000 2.363 87 D HA -0.075 4.650 4.640 0.142 0.000 0.263 87 D C 0.292 176.671 176.300 0.132 0.000 1.258 87 D CA 1.473 55.554 54.000 0.136 0.000 0.907 87 D CB 0.288 41.129 40.800 0.068 0.000 1.107 87 D HN 0.082 8.544 8.370 0.152 0.000 0.495 88 c N 4.929 123.570 118.600 0.068 0.000 2.443 88 c HA -0.122 4.511 4.570 0.106 0.000 0.290 88 c C 0.649 174.552 174.090 -0.311 0.000 1.476 88 c CA 0.638 56.864 56.329 -0.172 0.000 1.772 88 c CB -1.531 40.563 42.510 -0.693 0.000 1.714 88 c HN 0.579 8.793 8.230 0.081 0.065 0.562 89 T N -3.732 110.673 114.554 -0.248 0.000 3.129 89 T HA -0.084 4.148 4.350 -0.196 0.000 0.251 89 T C 0.257 174.932 174.700 -0.041 0.000 1.117 89 T CA 1.988 63.989 62.100 -0.165 0.000 1.034 89 T CB -0.638 68.151 68.868 -0.131 0.000 0.968 89 T HN -0.161 7.885 8.240 -0.183 0.084 0.526 90 T N 0.792 115.345 114.554 -0.001 0.000 3.085 90 T HA 0.035 4.406 4.350 0.034 0.000 0.241 90 T C -0.062 174.669 174.700 0.051 0.000 0.988 90 T CA 0.072 62.196 62.100 0.040 0.000 1.117 90 T CB 1.230 70.141 68.868 0.071 0.000 0.978 90 T HN -0.097 7.959 8.240 -0.001 0.183 0.454 91 A N 1.261 124.119 122.820 0.063 0.000 2.284 91 A HA 0.263 4.619 4.320 0.060 0.000 0.317 91 A C -1.898 175.739 177.584 0.089 0.000 1.120 91 A CA -1.618 50.461 52.037 0.069 0.000 0.900 91 A CB 2.006 21.037 19.000 0.051 0.000 1.319 91 A HN -0.746 7.448 8.150 0.074 0.000 0.494 92 A N -1.296 121.586 122.820 0.103 0.000 2.249 92 A HA 0.244 4.636 4.320 0.119 0.000 0.314 92 A C -1.363 176.298 177.584 0.128 0.000 1.290 92 A CA -0.982 51.124 52.037 0.116 0.000 0.893 92 A CB 0.611 19.676 19.000 0.108 0.000 1.165 92 A HN 0.244 8.454 8.150 0.100 0.000 0.530 93 c N 4.212 122.880 118.600 0.114 0.000 2.285 93 c HA 0.144 4.783 4.570 0.116 0.000 0.335 93 c C -0.691 173.404 174.090 0.008 0.000 1.267 93 c CA -1.143 55.223 56.329 0.062 0.000 1.762 93 c CB -1.068 41.350 42.510 -0.153 0.000 2.365 93 c HN 0.426 8.734 8.230 0.131 0.000 0.527 94 Q N 2.785 122.576 119.800 -0.015 0.000 2.266 94 Q HA 0.782 5.262 4.340 -0.014 -0.149 0.261 94 Q C -0.892 175.058 176.000 -0.083 0.000 0.985 94 Q CA -1.285 54.501 55.803 -0.029 0.000 0.873 94 Q CB 3.195 31.945 28.738 0.019 0.000 1.306 94 Q HN 0.302 8.553 8.270 -0.032 0.000 0.447 95 V N 2.597 122.466 119.914 -0.075 0.000 2.333 95 V HA 0.532 4.768 4.120 -0.118 -0.187 0.274 95 V C -0.378 175.669 176.094 -0.078 0.000 1.028 95 V CA -1.317 60.927 62.300 -0.094 0.000 0.851 95 V CB -0.953 30.816 31.823 -0.089 0.000 1.000 95 V HN 0.788 8.864 8.190 -0.054 0.082 0.456 96 G N 6.477 115.217 108.800 -0.101 0.000 2.827 96 G HA2 0.791 4.726 3.960 -0.041 0.000 0.296 96 G HA3 0.791 4.811 3.960 -0.051 -0.091 0.296 96 G C -2.928 171.920 174.900 -0.086 0.000 1.362 96 G CA -0.495 44.565 45.100 -0.068 0.000 0.809 96 G HN -0.040 8.164 8.290 -0.143 0.000 0.522 97 L N -3.748 117.447 121.223 -0.046 0.000 2.267 97 L HA 1.116 5.605 4.340 -0.073 -0.193 0.264 97 L C -1.048 175.757 176.870 -0.108 0.000 1.021 97 L CA -1.894 52.923 54.840 -0.037 0.000 0.861 97 L CB 3.622 45.738 42.059 0.095 0.000 1.443 97 L HN -0.494 7.727 8.230 -0.016 0.000 0.475 98 S N -3.345 112.241 115.700 -0.190 0.000 2.672 98 S HA 0.167 4.430 4.470 -0.345 0.000 0.271 98 S C -1.640 172.493 174.600 -0.778 0.000 1.171 98 S CA -1.329 56.651 58.200 -0.367 0.000 0.817 98 S CB 2.805 65.863 63.200 -0.238 0.000 1.150 98 S HN -0.196 8.117 8.310 -0.101 -0.063 0.478 99 D N 0.233 120.207 120.400 -0.709 0.000 2.423 99 D HA 0.117 4.041 4.640 -1.193 0.000 0.208 99 D C -0.092 176.083 176.300 -0.208 0.000 1.068 99 D CA 0.462 54.031 54.000 -0.718 0.000 0.860 99 D CB 1.425 41.923 40.800 -0.503 0.000 0.992 99 D HN 0.033 8.126 8.370 -0.462 0.000 0.504 100 A N -3.379 119.347 122.820 -0.157 0.000 3.115 100 A HA -0.359 3.947 4.320 -0.022 0.000 0.255 100 A C -0.996 176.583 177.584 -0.007 0.000 1.380 100 A CA 1.201 53.218 52.037 -0.033 0.000 0.806 100 A CB -2.337 16.682 19.000 0.031 0.000 1.044 100 A HN -0.189 7.832 8.150 -0.215 0.000 0.589 101 A N -3.424 119.366 122.820 -0.049 0.000 1.999 101 A HA 0.189 4.525 4.320 0.026 0.000 0.190 101 A C 0.438 178.002 177.584 -0.032 0.000 1.737 101 A CA 0.482 52.511 52.037 -0.013 0.000 1.257 101 A CB 0.885 19.880 19.000 -0.009 0.000 1.401 101 A HN 0.310 8.398 8.150 -0.103 0.000 0.430 102 G N -1.814 106.939 108.800 -0.078 0.000 4.178 102 G HA2 0.078 3.982 3.960 -0.093 0.000 0.188 102 G HA3 0.078 4.010 3.960 -0.047 0.000 0.188 102 G C -0.623 174.223 174.900 -0.090 0.000 0.968 102 G CA 0.463 45.517 45.100 -0.077 0.000 0.965 102 G HN 0.091 8.318 8.290 -0.105 0.000 0.396 103 N N -0.097 118.546 118.700 -0.095 0.000 3.243 103 N HA 0.080 4.781 4.740 -0.065 0.000 0.280 103 N C -2.137 173.283 175.510 -0.150 0.000 1.545 103 N CA -0.561 52.438 53.050 -0.086 0.000 0.854 103 N CB 1.778 40.233 38.487 -0.053 0.000 1.612 103 N HN -0.311 8.010 8.380 -0.099 0.000 0.577 104 G N -1.613 107.109 108.800 -0.130 0.000 2.490 104 G HA2 0.238 4.166 3.960 -0.225 0.000 0.308 104 G HA3 0.238 3.987 3.960 -0.376 -0.015 0.308 104 G C -2.956 171.904 174.900 -0.066 0.000 1.286 104 G CA -0.184 44.787 45.100 -0.215 0.000 0.825 104 G HN 0.041 8.293 8.290 -0.063 0.000 0.479 105 P HA -0.003 4.451 4.420 0.058 0.000 0.275 105 P C -0.779 176.546 177.300 0.042 0.000 1.262 105 P CA -0.455 62.677 63.100 0.054 0.000 0.834 105 P CB 0.462 32.226 31.700 0.107 0.000 1.098 106 E N -2.515 117.715 120.200 0.050 0.000 2.561 106 E HA -0.005 4.406 4.350 0.102 0.000 0.254 106 E C -0.251 176.387 176.600 0.063 0.000 1.213 106 E CA -0.827 55.615 56.400 0.070 0.000 0.995 106 E CB 1.114 30.847 29.700 0.055 0.000 1.233 106 E HN -0.129 8.260 8.360 0.047 0.000 0.556 107 G N -2.584 106.268 108.800 0.086 0.000 2.511 107 G HA2 0.456 4.509 3.960 0.007 0.000 0.318 107 G HA3 0.456 4.436 3.960 0.033 0.000 0.318 107 G C -1.909 173.011 174.900 0.033 0.000 1.210 107 G CA -1.267 43.856 45.100 0.039 0.000 0.969 107 G HN 0.040 8.407 8.290 0.130 0.000 0.484 108 V N 0.779 120.693 119.914 0.001 0.000 2.394 108 V HA 0.116 4.241 4.120 0.008 0.000 0.282 108 V C -1.255 174.835 176.094 -0.007 0.000 1.031 108 V CA -1.018 61.279 62.300 -0.005 0.000 0.881 108 V CB 2.784 34.592 31.823 -0.025 0.000 0.982 108 V HN 0.675 8.758 8.190 -0.019 0.096 0.451 109 A N 8.242 131.067 122.820 0.009 0.000 2.404 109 A HA 0.027 4.364 4.320 0.028 0.000 0.273 109 A C -0.108 177.465 177.584 -0.017 0.000 1.144 109 A CA -0.420 51.627 52.037 0.017 0.000 0.806 109 A CB -0.042 18.980 19.000 0.036 0.000 1.080 109 A HN 0.432 8.590 8.150 0.014 0.000 0.509 110 I N -0.509 120.042 120.570 -0.031 0.000 2.918 110 I HA 0.302 4.383 4.170 -0.137 0.007 0.316 110 I C -1.023 175.037 176.117 -0.094 0.000 1.001 110 I CA -0.725 60.501 61.300 -0.124 0.000 1.142 110 I CB 2.063 39.927 38.000 -0.226 0.000 1.356 110 I HN -0.288 7.920 8.210 -0.002 0.000 0.524 111 S N -0.613 114.938 115.700 -0.249 0.000 2.595 111 S HA 0.293 4.865 4.470 0.170 0.000 0.281 111 S C -1.500 172.885 174.600 -0.358 0.000 1.117 111 S CA -0.750 57.397 58.200 -0.089 0.000 0.873 111 S CB 3.231 66.412 63.200 -0.030 0.000 1.108 111 S HN 0.473 8.449 8.310 -0.356 0.121 0.477 112 F N 0.420 120.356 119.950 -0.024 0.000 2.493 112 F HA 0.262 4.773 4.527 -0.027 0.000 0.329 112 F C -0.320 175.474 175.800 -0.010 0.000 1.126 112 F CA -1.366 56.621 58.000 -0.021 0.000 0.937 112 F CB 1.954 40.942 39.000 -0.020 0.000 1.146 112 F HN 0.093 8.663 8.300 0.451 0.000 0.442 113 N N 0.000 118.763 118.700 0.104 0.000 1.763 113 N HA 0.000 4.769 4.740 0.048 0.000 0.220 113 N CA 0.000 53.092 53.050 0.070 0.000 0.885 113 N CB 0.000 38.511 38.487 0.039 0.000 1.341 113 N HN 0.000 8.408 8.380 0.046 0.000 0.667