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 2g0l_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 4.320 4.320 -0.001 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N 1.930 124.747 122.820 -0.005 0.000 2.279 2 A HA 0.255 4.570 4.320 -0.007 0.000 0.306 2 A C -1.080 176.497 177.584 -0.012 0.000 1.300 2 A CA -1.070 50.963 52.037 -0.008 0.000 0.925 2 A CB -0.745 18.251 19.000 -0.008 0.000 1.152 2 A HN 0.151 8.298 8.150 -0.004 0.000 0.544 3 P HA 0.286 4.692 4.420 -0.024 0.000 0.277 3 P C -1.045 176.238 177.300 -0.028 0.000 1.271 3 P CA -0.953 62.133 63.100 -0.025 0.000 0.795 3 P CB 0.620 32.300 31.700 -0.032 0.000 1.101 4 T N 0.531 115.064 114.554 -0.036 0.000 3.241 4 T HA 0.204 4.536 4.350 -0.029 0.000 0.387 4 T C -1.230 173.442 174.700 -0.045 0.000 1.451 4 T CA -0.902 61.177 62.100 -0.035 0.000 1.363 4 T CB -0.678 68.172 68.868 -0.029 0.000 1.074 4 T HN 0.249 8.362 8.240 -0.043 0.101 0.598 5 A N 5.775 128.567 122.820 -0.046 0.000 2.316 5 A HA 0.334 4.614 4.320 -0.067 0.000 0.311 5 A C -0.228 177.332 177.584 -0.040 0.000 1.339 5 A CA -0.834 51.171 52.037 -0.053 0.000 0.960 5 A CB 0.479 19.446 19.000 -0.055 0.000 1.152 5 A HN 0.308 8.434 8.150 -0.039 0.000 0.547 6 T N 4.399 118.930 114.554 -0.039 0.000 2.963 6 T HA 0.318 4.651 4.350 -0.027 0.000 0.343 6 T C -1.071 173.612 174.700 -0.030 0.000 1.146 6 T CA -1.122 60.960 62.100 -0.031 0.000 1.016 6 T CB -0.153 68.699 68.868 -0.027 0.000 1.046 6 T HN 0.332 8.544 8.240 -0.046 0.000 0.496 7 V N 0.541 120.439 119.914 -0.027 0.000 3.019 7 V HA 0.505 4.683 4.120 -0.024 -0.073 0.317 7 V C -0.991 175.090 176.094 -0.022 0.000 1.094 7 V CA -2.891 59.395 62.300 -0.024 0.000 1.000 7 V CB 2.700 34.509 31.823 -0.023 0.000 1.060 7 V HN 0.179 8.354 8.190 -0.026 0.000 0.443 8 T N 4.463 119.005 114.554 -0.021 0.000 2.977 8 T HA 0.427 4.764 4.350 -0.021 0.000 0.346 8 T C -2.270 172.416 174.700 -0.024 0.000 1.140 8 T CA -2.388 59.700 62.100 -0.020 0.000 1.040 8 T CB -0.146 68.713 68.868 -0.016 0.000 1.046 8 T HN 0.904 9.027 8.240 -0.020 0.106 0.494 9 P HA 0.133 4.528 4.420 -0.042 0.000 0.275 9 P C -1.144 176.128 177.300 -0.046 0.000 1.228 9 P CA -0.811 62.264 63.100 -0.041 0.000 0.786 9 P CB 0.818 32.490 31.700 -0.046 0.000 0.927 10 S N 3.863 119.527 115.700 -0.061 0.000 3.072 10 S HA 0.031 4.481 4.470 -0.034 0.000 0.306 10 S C -0.913 173.633 174.600 -0.090 0.000 1.207 10 S CA 0.120 58.284 58.200 -0.060 0.000 1.008 10 S CB -1.029 62.138 63.200 -0.054 0.000 1.390 10 S HN 0.275 8.544 8.310 -0.070 0.000 0.523 11 S N 5.759 121.424 115.700 -0.060 0.000 2.420 11 S HA 0.074 4.489 4.470 -0.092 0.000 0.313 11 S C 0.895 175.477 174.600 -0.031 0.000 1.079 11 S CA 0.085 58.249 58.200 -0.060 0.000 1.104 11 S CB 0.114 63.286 63.200 -0.047 0.000 0.969 11 S HN -0.350 7.935 8.310 -0.041 0.000 0.471 12 G N 5.489 114.274 108.800 -0.025 0.000 2.142 12 G HA2 -0.451 3.525 3.960 0.025 0.000 0.225 12 G HA3 -0.451 3.515 3.960 0.010 0.000 0.225 12 G C -1.621 173.304 174.900 0.042 0.000 1.015 12 G CA 0.282 45.390 45.100 0.014 0.000 0.716 12 G HN 0.649 8.906 8.290 -0.054 0.000 0.508 13 L N -3.005 118.252 121.223 0.057 0.000 2.303 13 L HA 0.447 4.838 4.340 0.084 0.000 0.266 13 L C -0.277 176.733 176.870 0.233 0.000 1.011 13 L CA -2.073 52.828 54.840 0.101 0.000 0.818 13 L CB 2.965 45.064 42.059 0.067 0.000 1.326 13 L HN -0.831 7.411 8.230 0.020 0.000 0.435 14 S N 0.698 116.524 115.700 0.210 0.000 2.671 14 S HA 0.198 4.861 4.470 0.322 0.000 0.272 14 S C -1.091 173.684 174.600 0.293 0.000 1.174 14 S CA -0.642 57.700 58.200 0.237 0.000 1.004 14 S CB 0.738 63.985 63.200 0.078 0.000 1.077 14 S HN 0.347 8.737 8.310 0.133 0.000 0.553 15 D N -1.026 119.416 120.400 0.069 0.000 2.344 15 D HA -0.261 4.600 4.640 0.370 0.000 0.244 15 D C 0.980 177.329 176.300 0.081 0.000 1.134 15 D CA 0.513 54.570 54.000 0.094 0.000 0.930 15 D CB 0.123 40.831 40.800 -0.153 0.000 1.175 15 D HN -0.063 8.240 8.370 -0.112 0.000 0.437 16 G N 1.214 110.071 108.800 0.095 0.000 2.175 16 G HA2 -0.458 3.534 3.960 0.054 0.000 0.244 16 G HA3 -0.458 3.528 3.960 0.043 0.000 0.244 16 G C -0.495 174.441 174.900 0.060 0.000 0.982 16 G CA -0.130 45.006 45.100 0.060 0.000 0.641 16 G HN 0.767 9.028 8.290 0.129 0.107 0.527 17 T N 2.129 116.733 114.554 0.084 0.000 2.918 17 T HA -0.079 4.300 4.350 0.048 0.000 0.302 17 T C -0.807 173.917 174.700 0.040 0.000 1.045 17 T CA 0.656 62.793 62.100 0.062 0.000 1.114 17 T CB 1.173 70.087 68.868 0.076 0.000 0.965 17 T HN -0.687 7.553 8.240 0.125 0.076 0.540 18 V N 5.623 125.551 119.914 0.023 0.000 2.348 18 V HA 0.237 4.562 4.120 0.011 -0.198 0.270 18 V C -0.145 175.951 176.094 0.004 0.000 1.037 18 V CA -0.532 61.775 62.300 0.011 0.000 0.872 18 V CB 0.518 32.344 31.823 0.005 0.000 1.002 18 V HN 0.140 8.344 8.190 0.023 0.000 0.464 19 V N 9.059 128.972 119.914 -0.001 0.000 2.488 19 V HA -0.074 4.040 4.120 -0.011 0.000 0.277 19 V C -1.147 174.941 176.094 -0.009 0.000 1.046 19 V CA 0.004 62.299 62.300 -0.009 0.000 0.986 19 V CB 0.479 32.292 31.823 -0.017 0.000 0.989 19 V HN 1.119 9.205 8.190 -0.000 0.104 0.475 20 K N 8.109 128.502 120.400 -0.011 0.000 2.248 20 K HA 0.263 4.577 4.320 -0.010 0.000 0.281 20 K C -1.622 174.969 176.600 -0.014 0.000 1.054 20 K CA -0.298 55.982 56.287 -0.012 0.000 0.903 20 K CB 1.281 33.775 32.500 -0.012 0.000 1.077 20 K HN -0.212 8.031 8.250 -0.012 0.000 0.474 21 V N 7.860 127.766 119.914 -0.013 0.000 2.483 21 V HA 0.437 4.545 4.120 -0.020 0.000 0.297 21 V C -2.499 173.580 176.094 -0.024 0.000 1.027 21 V CA -0.994 61.296 62.300 -0.017 0.000 0.855 21 V CB 3.132 34.950 31.823 -0.008 0.000 0.995 21 V HN 0.620 8.803 8.190 -0.011 0.000 0.424 22 A N 7.868 130.667 122.820 -0.034 0.000 2.457 22 A HA 0.735 5.206 4.320 -0.041 -0.175 0.283 22 A C -1.911 175.636 177.584 -0.062 0.000 1.166 22 A CA -1.194 50.818 52.037 -0.042 0.000 0.740 22 A CB 2.609 21.590 19.000 -0.032 0.000 1.181 22 A HN 0.143 8.273 8.150 -0.034 0.000 0.446 23 G N 1.699 110.443 108.800 -0.093 0.000 2.370 23 G HA2 0.646 4.542 3.960 -0.105 0.000 0.317 23 G HA3 0.646 4.489 3.960 -0.195 0.000 0.317 23 G C -2.724 172.101 174.900 -0.125 0.000 1.162 23 G CA -1.498 43.523 45.100 -0.132 0.000 0.922 23 G HN 0.798 8.933 8.290 -0.094 0.099 0.454 24 A N 3.713 126.477 122.820 -0.093 0.000 2.356 24 A HA 0.665 5.060 4.320 -0.068 -0.116 0.323 24 A C -0.744 176.802 177.584 -0.063 0.000 1.119 24 A CA -2.101 49.896 52.037 -0.068 0.000 0.790 24 A CB 2.847 21.821 19.000 -0.043 0.000 1.273 24 A HN 0.437 8.432 8.150 -0.083 0.105 0.452 25 G N 0.326 109.100 108.800 -0.044 0.000 2.171 25 G HA2 -0.364 3.587 3.960 -0.016 0.000 0.238 25 G HA3 -0.364 3.579 3.960 -0.029 0.000 0.238 25 G C -0.934 173.948 174.900 -0.030 0.000 1.039 25 G CA 0.424 45.507 45.100 -0.030 0.000 0.759 25 G HN -0.067 8.201 8.290 -0.036 0.000 0.501 26 L N -2.323 118.879 121.223 -0.036 0.000 2.687 26 L HA 0.472 4.810 4.340 -0.003 0.000 0.252 26 L C -0.681 176.242 176.870 0.088 0.000 1.115 26 L CA -1.813 53.024 54.840 -0.006 0.000 0.893 26 L CB 1.665 43.624 42.059 -0.166 0.000 1.670 26 L HN -0.056 8.150 8.230 -0.040 0.000 0.531 27 Q N 0.592 120.514 119.800 0.204 0.000 2.361 27 Q HA 0.072 4.465 4.340 0.089 0.000 0.250 27 Q C -1.057 175.029 176.000 0.143 0.000 1.023 27 Q CA -1.277 54.614 55.803 0.146 0.000 0.915 27 Q CB 0.591 29.401 28.738 0.119 0.000 1.238 27 Q HN 0.059 8.549 8.270 0.367 0.000 0.451 28 A N 7.231 130.102 122.820 0.085 0.000 2.537 28 A HA -0.195 4.179 4.320 0.090 0.000 0.260 28 A C -0.060 177.551 177.584 0.045 0.000 1.082 28 A CA 1.304 53.382 52.037 0.068 0.000 0.765 28 A CB -0.556 18.469 19.000 0.041 0.000 1.019 28 A HN 0.488 8.677 8.150 0.065 0.000 0.507 29 G N 4.839 113.665 108.800 0.043 0.000 2.253 29 G HA2 -0.226 3.740 3.960 0.010 0.000 0.209 29 G HA3 -0.226 3.734 3.960 0.001 0.000 0.209 29 G C -0.143 174.737 174.900 -0.032 0.000 0.997 29 G CA -0.201 44.903 45.100 0.007 0.000 0.640 29 G HN -0.068 8.264 8.290 0.069 0.000 0.496 30 T N 4.976 119.493 114.554 -0.062 0.000 2.897 30 T HA 0.028 4.254 4.350 -0.207 0.000 0.294 30 T C -1.437 173.059 174.700 -0.339 0.000 1.004 30 T CA 1.241 63.191 62.100 -0.251 0.000 1.106 30 T CB 0.763 69.382 68.868 -0.415 0.000 0.949 30 T HN -0.180 7.995 8.240 0.008 0.070 0.520 31 A N 5.750 128.368 122.820 -0.336 0.000 2.276 31 A HA 0.174 4.450 4.320 -0.074 0.000 0.300 31 A C -1.524 175.857 177.584 -0.339 0.000 1.235 31 A CA -0.571 51.343 52.037 -0.207 0.000 0.867 31 A CB 0.868 19.818 19.000 -0.083 0.000 1.137 31 A HN 0.349 8.321 8.150 -0.297 0.000 0.527 32 Y N 3.348 123.656 120.300 0.014 0.000 2.331 32 Y HA 0.047 4.679 4.550 -0.026 -0.097 0.338 32 Y C -1.275 174.665 175.900 0.067 0.000 0.976 32 Y CA -0.615 57.492 58.100 0.011 0.000 1.137 32 Y CB 1.685 40.149 38.460 0.006 0.000 1.172 32 Y HN 0.738 9.022 8.280 0.185 0.107 0.478 33 D N 3.854 124.382 120.400 0.213 0.000 2.277 33 D HA 0.215 5.038 4.640 0.304 0.000 0.249 33 D C -1.996 174.489 176.300 0.308 0.000 1.134 33 D CA -0.159 54.015 54.000 0.291 0.000 0.863 33 D CB 2.326 43.332 40.800 0.343 0.000 1.143 33 D HN 0.450 8.893 8.370 0.122 0.000 0.458 34 V N 4.187 124.264 119.914 0.272 0.000 2.638 34 V HA 0.918 5.394 4.120 0.205 -0.233 0.306 34 V C -1.274 174.922 176.094 0.169 0.000 1.052 34 V CA -1.874 60.544 62.300 0.196 0.000 0.885 34 V CB 3.413 35.313 31.823 0.129 0.000 0.999 34 V HN 0.178 8.549 8.190 0.301 0.000 0.424 35 G N 2.965 111.827 108.800 0.104 0.000 2.663 35 G HA2 0.624 4.608 3.960 0.039 0.000 0.299 35 G HA3 0.624 4.674 3.960 0.028 -0.073 0.299 35 G C -2.659 172.201 174.900 -0.068 0.000 1.372 35 G CA -0.110 45.007 45.100 0.028 0.000 0.781 35 G HN 0.456 8.808 8.290 0.103 0.000 0.491 36 Q N -1.752 117.920 119.800 -0.215 0.000 2.945 36 Q HA 0.302 4.643 4.340 -0.164 -0.100 0.323 36 Q C -0.275 175.528 176.000 -0.329 0.000 1.188 36 Q CA -1.617 54.001 55.803 -0.309 0.000 0.929 36 Q CB -1.968 26.489 28.738 -0.469 0.000 1.531 36 Q HN -0.144 8.278 8.270 -0.258 -0.307 0.444 37 c N 1.151 119.680 118.600 -0.117 0.000 2.693 37 c HA 0.073 4.913 4.570 0.051 -0.240 0.393 37 c C -0.064 174.078 174.090 0.085 0.000 1.348 37 c CA 0.241 56.569 56.329 -0.002 0.000 1.508 37 c CB -2.838 39.657 42.510 -0.024 0.000 2.295 37 c HN -0.253 7.828 8.230 -0.077 0.103 0.605 38 A N 4.155 127.116 122.820 0.235 0.000 2.312 38 A HA 0.420 4.855 4.320 0.190 0.000 0.310 38 A C -2.121 175.609 177.584 0.245 0.000 1.139 38 A CA -1.932 50.262 52.037 0.261 0.000 0.886 38 A CB 2.794 22.009 19.000 0.359 0.000 1.350 38 A HN -0.127 8.264 8.150 0.402 0.000 0.479 39 W N -1.060 120.255 121.300 0.025 0.000 2.308 39 W HA -0.098 4.513 4.660 -0.082 0.000 0.324 39 W C -0.150 176.327 176.519 -0.070 0.000 1.387 39 W CA 1.839 59.158 57.345 -0.043 0.000 1.250 39 W CB -0.053 29.386 29.460 -0.034 0.000 1.257 39 W HN 0.287 8.697 8.180 0.384 0.000 0.554 40 V N 5.122 124.800 119.914 -0.393 0.000 3.484 40 V HA 0.223 4.236 4.120 -0.178 0.000 0.252 40 V C -1.141 174.595 176.094 -0.596 0.000 1.282 40 V CA -0.233 61.829 62.300 -0.396 0.000 1.104 40 V CB 2.551 34.129 31.823 -0.408 0.000 0.868 40 V HN 0.517 8.205 8.190 -0.659 0.107 0.457 41 D N -2.003 117.754 120.400 -1.072 0.000 2.677 41 D HA 0.209 4.468 4.640 -0.635 0.000 0.298 41 D C -1.489 173.919 176.300 -1.486 0.000 1.250 41 D CA -0.871 52.551 54.000 -0.963 0.000 0.888 41 D CB 3.824 44.201 40.800 -0.705 0.000 1.397 41 D HN -0.160 7.431 8.370 -1.299 0.000 0.461 42 T N 2.127 116.191 114.554 -0.816 0.000 2.800 42 T HA -0.210 3.875 4.350 -0.443 0.000 0.266 42 T C 0.114 174.642 174.700 -0.287 0.000 0.939 42 T CA 2.142 63.983 62.100 -0.431 0.000 1.199 42 T CB -0.778 68.074 68.868 -0.027 0.000 0.899 42 T HN 0.128 8.099 8.240 -0.449 0.000 0.555 43 G N 5.190 113.872 108.800 -0.197 0.000 2.176 43 G HA2 -0.413 3.676 3.960 0.215 0.000 0.253 43 G HA3 -0.413 3.538 3.960 -0.016 0.000 0.253 43 G C -1.385 173.349 174.900 -0.276 0.000 0.979 43 G CA 0.175 45.250 45.100 -0.041 0.000 0.641 43 G HN 0.048 8.232 8.290 -0.177 0.000 0.530 44 V N 1.960 121.476 119.914 -0.664 0.000 2.495 44 V HA 0.249 4.070 4.120 -0.498 0.000 0.298 44 V C -1.608 174.035 176.094 -0.751 0.000 1.031 44 V CA -0.901 60.952 62.300 -0.745 0.000 0.871 44 V CB 1.870 32.959 31.823 -1.223 0.000 0.988 44 V HN -0.325 7.090 8.190 -0.961 0.198 0.432 45 L N 5.356 126.305 121.223 -0.455 0.000 2.286 45 L HA 0.804 5.159 4.340 -0.290 -0.189 0.265 45 L C -1.186 175.527 176.870 -0.261 0.000 1.012 45 L CA -1.434 53.242 54.840 -0.273 0.000 0.818 45 L CB 3.981 45.997 42.059 -0.071 0.000 1.337 45 L HN 0.319 8.323 8.230 -0.378 0.000 0.438 46 A N -3.245 119.509 122.820 -0.109 0.000 2.517 46 A HA 0.551 4.903 4.320 -0.147 -0.120 0.297 46 A C -1.465 176.195 177.584 0.127 0.000 1.050 46 A CA -0.955 51.059 52.037 -0.039 0.000 0.694 46 A CB 2.746 21.745 19.000 -0.001 0.000 1.277 46 A HN 0.303 8.445 8.150 -0.012 0.000 0.400 47 c N 1.028 119.645 118.600 0.029 0.000 2.328 47 c HA 0.210 4.782 4.570 0.002 0.000 0.378 47 c C -0.940 173.259 174.090 0.182 0.000 1.249 47 c CA -0.473 55.873 56.329 0.028 0.000 2.204 47 c CB 3.299 45.740 42.510 -0.115 0.000 2.218 47 c HN 0.630 8.812 8.230 -0.079 0.000 0.564 48 N N -0.507 118.219 118.700 0.044 0.000 2.424 48 N HA 0.629 5.815 4.740 0.362 -0.229 0.271 48 N C -0.766 174.752 175.510 0.013 0.000 0.985 48 N CA -2.770 50.362 53.050 0.138 0.000 0.921 48 N CB 0.591 39.076 38.487 -0.003 0.000 1.149 48 N HN 0.284 8.617 8.380 -0.079 0.000 0.492 49 P HA 0.101 4.156 4.420 -0.608 0.000 0.245 49 P C 0.081 177.420 177.300 0.064 0.000 1.206 49 P CA 0.564 63.473 63.100 -0.319 0.000 0.781 49 P CB 0.499 31.759 31.700 -0.733 0.000 0.994 50 A N 0.574 123.453 122.820 0.098 0.000 1.832 50 A HA -0.161 4.222 4.320 0.105 0.000 0.214 50 A C 0.399 178.079 177.584 0.160 0.000 1.242 50 A CA 1.854 53.966 52.037 0.126 0.000 0.603 50 A CB -0.036 19.028 19.000 0.108 0.000 0.902 50 A HN -0.090 8.045 8.150 0.082 0.064 0.455 51 D N -0.671 119.808 120.400 0.131 0.000 3.110 51 D HA 0.145 4.813 4.640 0.046 0.000 0.254 51 D C -2.034 174.333 176.300 0.111 0.000 1.283 51 D CA -0.479 53.569 54.000 0.080 0.000 0.944 51 D CB -1.652 39.174 40.800 0.044 0.000 1.066 51 D HN 0.194 8.635 8.370 0.119 0.000 0.496 52 F N -0.597 119.338 119.950 -0.024 0.000 2.507 52 F HA 0.437 4.952 4.527 -0.020 0.000 0.327 52 F C -1.253 174.546 175.800 -0.003 0.000 1.068 52 F CA -1.941 56.049 58.000 -0.017 0.000 0.965 52 F CB 2.590 41.580 39.000 -0.016 0.000 1.192 52 F HN -0.739 7.667 8.300 0.285 0.064 0.476 53 S N 3.806 119.372 115.700 -0.224 0.000 2.356 53 S HA 0.323 4.416 4.470 -0.628 0.000 0.171 53 S C -1.060 173.501 174.600 -0.065 0.000 1.399 53 S CA -0.692 57.320 58.200 -0.313 0.000 1.225 53 S CB 0.824 63.922 63.200 -0.171 0.000 1.271 53 S HN 0.275 8.633 8.310 0.080 0.000 0.427 54 S N 4.498 120.210 115.700 0.020 0.000 2.533 54 S HA 0.080 4.790 4.470 0.213 -0.112 0.282 54 S C -0.062 174.588 174.600 0.083 0.000 1.304 54 S CA 0.006 58.308 58.200 0.171 0.000 1.063 54 S CB 0.459 63.834 63.200 0.291 0.000 0.881 54 S HN -0.088 8.128 8.310 -0.156 0.000 0.493 55 V N 4.700 124.683 119.914 0.116 0.000 2.555 55 V HA 0.264 4.418 4.120 0.055 0.000 0.302 55 V C -1.134 175.048 176.094 0.147 0.000 1.038 55 V CA -2.134 60.222 62.300 0.094 0.000 0.887 55 V CB 4.151 36.017 31.823 0.071 0.000 0.991 55 V HN 0.659 8.947 8.190 0.162 0.000 0.434 56 T N 9.353 123.969 114.554 0.102 0.000 2.909 56 T HA 0.232 4.819 4.350 0.128 -0.161 0.286 56 T C -0.616 174.165 174.700 0.135 0.000 1.002 56 T CA -1.220 60.945 62.100 0.108 0.000 1.074 56 T CB 1.112 70.008 68.868 0.046 0.000 0.984 56 T HN 0.248 8.527 8.240 0.066 0.000 0.495 57 A N 6.639 129.571 122.820 0.186 0.000 2.440 57 A HA 0.017 4.605 4.320 0.125 -0.193 0.251 57 A C 0.125 177.756 177.584 0.078 0.000 1.089 57 A CA -0.767 51.362 52.037 0.153 0.000 0.779 57 A CB 0.706 19.841 19.000 0.224 0.000 1.022 57 A HN 0.170 8.439 8.150 0.198 0.000 0.492 58 D N 3.021 123.451 120.400 0.050 0.000 2.440 58 D HA -0.041 4.617 4.640 0.029 0.000 0.269 58 D C 1.082 177.398 176.300 0.026 0.000 1.249 58 D CA -1.086 52.933 54.000 0.031 0.000 1.055 58 D CB 0.318 41.129 40.800 0.019 0.000 1.104 58 D HN 0.175 8.572 8.370 0.045 0.000 0.561 59 A N -2.201 120.629 122.820 0.017 0.000 2.172 59 A HA -0.179 4.151 4.320 0.016 0.000 0.216 59 A C 0.338 177.929 177.584 0.012 0.000 1.154 59 A CA 2.387 54.432 52.037 0.014 0.000 0.701 59 A CB -0.410 18.596 19.000 0.010 0.000 0.789 59 A HN 0.342 8.501 8.150 0.014 0.000 0.465 60 N N -3.552 115.155 118.700 0.011 0.000 2.280 60 N HA 0.071 4.814 4.740 0.005 0.000 0.192 60 N C -0.305 175.209 175.510 0.007 0.000 1.109 60 N CA -0.941 52.112 53.050 0.006 0.000 0.855 60 N CB 0.514 39.002 38.487 0.001 0.000 0.974 60 N HN -0.573 7.960 8.380 0.012 -0.146 0.482 61 G N -1.253 107.557 108.800 0.017 0.000 2.160 61 G HA2 -0.412 3.574 3.960 0.044 0.000 0.244 61 G HA3 -0.412 3.558 3.960 0.017 0.000 0.244 61 G C -1.209 173.692 174.900 0.002 0.000 1.022 61 G CA 0.622 45.735 45.100 0.022 0.000 0.741 61 G HN 0.130 8.289 8.290 0.022 0.144 0.508 62 S N -0.417 115.282 115.700 -0.001 0.000 2.568 62 S HA 1.050 5.660 4.470 -0.053 -0.172 0.302 62 S C -1.869 172.721 174.600 -0.015 0.000 1.082 62 S CA -2.136 56.049 58.200 -0.025 0.000 1.009 62 S CB 2.985 66.172 63.200 -0.022 0.000 1.069 62 S HN -0.102 8.606 8.310 0.010 -0.391 0.500 63 A N 2.617 125.410 122.820 -0.046 0.000 2.446 63 A HA 0.501 4.828 4.320 0.012 0.000 0.282 63 A C -1.970 175.596 177.584 -0.030 0.000 1.102 63 A CA -0.108 51.916 52.037 -0.021 0.000 0.737 63 A CB 2.284 21.273 19.000 -0.017 0.000 1.212 63 A HN 0.898 8.892 8.150 -0.077 0.110 0.434 64 S N 4.715 120.408 115.700 -0.011 0.000 2.454 64 S HA 1.038 5.687 4.470 -0.021 -0.192 0.306 64 S C -0.632 173.965 174.600 -0.005 0.000 1.100 64 S CA -0.644 57.548 58.200 -0.013 0.000 1.087 64 S CB 2.051 65.243 63.200 -0.013 0.000 1.019 64 S HN 0.205 8.514 8.310 -0.001 0.000 0.480 65 T N 4.694 119.244 114.554 -0.006 0.000 2.787 65 T HA 0.308 4.652 4.350 -0.009 0.000 0.297 65 T C -2.369 172.327 174.700 -0.007 0.000 1.221 65 T CA -2.119 59.979 62.100 -0.004 0.000 1.006 65 T CB 1.909 70.783 68.868 0.011 0.000 1.328 65 T HN 1.091 9.216 8.240 -0.010 0.109 0.509 66 S N 2.451 118.145 115.700 -0.011 0.000 2.575 66 S HA 0.977 5.671 4.470 -0.008 -0.229 0.278 66 S C -1.185 173.408 174.600 -0.012 0.000 1.139 66 S CA -0.940 57.253 58.200 -0.011 0.000 0.954 66 S CB 2.677 65.869 63.200 -0.013 0.000 1.054 66 S HN 0.125 8.425 8.310 -0.017 0.000 0.483 67 L N 3.718 124.937 121.223 -0.006 0.000 2.341 67 L HA 0.354 4.689 4.340 -0.008 0.000 0.267 67 L C -1.079 175.788 176.870 -0.004 0.000 1.009 67 L CA -1.918 52.919 54.840 -0.005 0.000 0.819 67 L CB 3.077 45.136 42.059 0.001 0.000 1.323 67 L HN 0.754 8.981 8.230 -0.005 0.000 0.425 68 T N 4.118 118.671 114.554 -0.001 0.000 2.753 68 T HA 0.345 4.911 4.350 0.016 -0.207 0.297 68 T C -0.871 173.837 174.700 0.012 0.000 0.981 68 T CA -0.317 61.790 62.100 0.012 0.000 0.956 68 T CB 0.556 69.434 68.868 0.017 0.000 0.936 68 T HN 0.183 8.534 8.240 -0.001 -0.112 0.463 69 V N 7.732 127.664 119.914 0.031 0.000 2.415 69 V HA -0.040 4.066 4.120 -0.024 0.000 0.267 69 V C -1.681 174.482 176.094 0.115 0.000 1.042 69 V CA -0.657 61.674 62.300 0.051 0.000 1.000 69 V CB 0.197 32.074 31.823 0.089 0.000 1.015 69 V HN 0.580 8.793 8.190 0.039 0.000 0.478 70 R N 9.049 129.610 120.500 0.101 0.000 2.549 70 R HA 0.239 4.643 4.340 0.107 0.000 0.267 70 R C -0.105 176.325 176.300 0.216 0.000 1.045 70 R CA -1.720 54.466 56.100 0.142 0.000 1.115 70 R CB 0.631 31.023 30.300 0.154 0.000 1.121 70 R HN 0.212 8.873 8.270 0.027 -0.376 0.543 71 R N 0.088 120.665 120.500 0.129 0.000 2.075 71 R HA -0.156 4.226 4.340 0.069 0.000 0.226 71 R C -0.862 175.549 176.300 0.184 0.000 1.114 71 R CA 2.071 58.218 56.100 0.079 0.000 0.972 71 R CB 0.719 30.982 30.300 -0.062 0.000 0.869 71 R HN 0.493 8.813 8.270 0.083 0.000 0.437 72 S N -3.229 112.580 115.700 0.183 0.000 2.561 72 S HA 0.907 5.643 4.470 0.107 -0.202 0.303 72 S C -0.918 173.828 174.600 0.242 0.000 1.110 72 S CA -1.159 57.128 58.200 0.145 0.000 1.034 72 S CB 2.297 65.528 63.200 0.052 0.000 1.010 72 S HN -0.797 7.605 8.310 0.153 0.000 0.482 73 F N 2.941 122.938 119.950 0.079 0.000 2.626 73 F HA 0.459 5.036 4.527 0.083 0.000 0.311 73 F C -2.603 173.263 175.800 0.111 0.000 1.088 73 F CA -2.054 56.000 58.000 0.090 0.000 0.949 73 F CB 2.468 41.524 39.000 0.094 0.000 1.322 73 F HN 0.628 8.753 8.300 -0.292 0.000 0.461 74 E N 0.843 121.202 120.200 0.266 0.000 2.217 74 E HA 0.000 4.404 4.350 0.090 0.000 0.279 74 E C 0.287 177.129 176.600 0.404 0.000 1.068 74 E CA -0.021 56.534 56.400 0.259 0.000 0.882 74 E CB -0.598 29.349 29.700 0.413 0.000 1.039 74 E HN 0.241 8.810 8.360 0.349 0.000 0.418 75 G N 3.150 112.032 108.800 0.137 0.000 2.358 75 G HA2 0.323 4.669 3.960 0.389 0.000 0.273 75 G HA3 0.323 4.331 3.960 0.028 -0.031 0.273 75 G C -2.181 172.819 174.900 0.166 0.000 1.215 75 G CA -0.202 45.010 45.100 0.187 0.000 0.910 75 G HN 0.604 8.768 8.290 -0.032 0.107 0.467 76 F N 4.217 124.191 119.950 0.040 0.000 2.563 76 F HA 0.529 5.184 4.527 0.029 -0.110 0.316 76 F C -0.948 174.790 175.800 -0.104 0.000 1.076 76 F CA -0.811 57.181 58.000 -0.014 0.000 0.921 76 F CB 4.543 43.514 39.000 -0.047 0.000 1.209 76 F HN 0.567 9.064 8.300 0.363 0.021 0.462 77 L N -0.615 120.641 121.223 0.056 0.000 2.543 77 L HA 0.170 4.389 4.340 -0.202 0.000 0.231 77 L C 0.888 177.725 176.870 -0.054 0.000 1.194 77 L CA -0.460 54.345 54.840 -0.057 0.000 0.823 77 L CB 0.658 42.744 42.059 0.045 0.000 1.374 77 L HN 0.554 8.714 8.230 0.062 0.107 0.507 78 F N -2.231 117.758 119.950 0.065 0.000 2.615 78 F HA -0.200 4.348 4.527 0.035 0.000 0.297 78 F C 1.060 176.885 175.800 0.041 0.000 1.124 78 F CA 1.663 59.689 58.000 0.043 0.000 1.451 78 F CB -0.226 38.792 39.000 0.030 0.000 1.103 78 F HN 0.336 8.671 8.300 0.057 0.000 0.569 79 D N -2.844 117.684 120.400 0.213 0.000 2.162 79 D HA -0.213 4.507 4.640 0.133 0.000 0.203 79 D C 0.974 177.349 176.300 0.124 0.000 0.967 79 D CA 0.631 54.717 54.000 0.142 0.000 0.840 79 D CB 0.260 41.126 40.800 0.110 0.000 0.972 79 D HN -0.257 8.184 8.370 0.188 0.042 0.482 80 G N -1.082 107.806 108.800 0.146 0.000 2.425 80 G HA2 -0.225 3.863 3.960 0.213 0.000 0.177 80 G HA3 -0.225 3.816 3.960 0.134 0.000 0.177 80 G C -0.885 174.137 174.900 0.204 0.000 0.999 80 G CA -0.392 44.815 45.100 0.179 0.000 0.723 80 G HN -0.259 8.122 8.290 0.150 0.000 0.491 81 T N 4.128 118.739 114.554 0.096 0.000 2.889 81 T HA 0.144 4.470 4.350 -0.039 0.000 0.291 81 T C -0.887 173.684 174.700 -0.216 0.000 0.995 81 T CA 0.336 62.419 62.100 -0.030 0.000 1.092 81 T CB 1.000 69.856 68.868 -0.020 0.000 0.954 81 T HN 0.022 8.838 8.240 0.098 -0.518 0.506 82 R N 5.450 125.632 120.500 -0.531 0.000 2.532 82 R HA 0.249 4.064 4.340 -1.057 -0.109 0.272 82 R C -1.858 174.241 176.300 -0.335 0.000 1.032 82 R CA -0.620 54.952 56.100 -0.880 0.000 1.089 82 R CB 1.215 30.724 30.300 -1.317 0.000 1.098 82 R HN 0.390 8.413 8.270 -0.413 0.000 0.526 83 W N 2.296 123.351 121.300 -0.408 0.000 2.873 83 W HA 0.143 4.663 4.660 -0.234 0.000 0.282 83 W C -0.734 175.649 176.519 -0.227 0.000 1.118 83 W CA 0.746 57.934 57.345 -0.263 0.000 1.480 83 W CB 1.916 31.243 29.460 -0.222 0.000 0.954 83 W HN 0.447 8.514 8.180 -0.188 0.000 0.591 84 G N -2.187 106.589 108.800 -0.040 0.000 2.359 84 G HA2 -0.158 3.742 3.960 -0.100 0.000 0.314 84 G HA3 -0.158 3.786 3.960 -0.026 0.000 0.314 84 G C -2.859 171.996 174.900 -0.076 0.000 1.364 84 G CA -0.352 44.711 45.100 -0.061 0.000 0.978 84 G HN -0.913 7.317 8.290 -0.100 0.000 0.615 85 T N 2.303 116.807 114.554 -0.084 0.000 2.737 85 T HA 0.192 4.599 4.350 -0.149 -0.146 0.296 85 T C -0.023 174.547 174.700 -0.216 0.000 0.922 85 T CA 0.917 62.938 62.100 -0.131 0.000 1.079 85 T CB 0.388 69.214 68.868 -0.070 0.000 0.892 85 T HN 0.028 8.229 8.240 -0.066 0.000 0.514 86 V N 7.052 126.685 119.914 -0.469 0.000 2.546 86 V HA 0.038 4.001 4.120 -0.262 0.000 0.284 86 V C -1.458 174.413 176.094 -0.372 0.000 1.050 86 V CA -0.412 61.582 62.300 -0.510 0.000 0.981 86 V CB 1.206 32.497 31.823 -0.887 0.000 0.990 86 V HN 0.857 8.651 8.190 -0.660 0.000 0.474 87 D N 5.694 126.020 120.400 -0.123 0.000 2.593 87 D HA 0.309 5.109 4.640 0.013 -0.152 0.251 87 D C -1.037 175.315 176.300 0.086 0.000 1.140 87 D CA -0.975 53.023 54.000 -0.004 0.000 0.855 87 D CB 2.444 43.241 40.800 -0.005 0.000 1.267 87 D HN 0.093 8.413 8.370 -0.084 0.000 0.532 88 c N 6.421 125.125 118.600 0.174 0.000 2.438 88 c HA 0.302 5.036 4.570 0.216 -0.035 0.366 88 c C 0.788 174.995 174.090 0.195 0.000 1.390 88 c CA -0.968 55.516 56.329 0.258 0.000 1.725 88 c CB -1.974 40.810 42.510 0.457 0.000 2.664 88 c HN 0.888 9.231 8.230 0.189 0.000 0.578 89 T N 4.091 118.697 114.554 0.087 0.000 2.866 89 T HA -0.136 4.186 4.350 -0.047 0.000 0.250 89 T C 0.923 175.660 174.700 0.062 0.000 1.033 89 T CA 3.703 65.816 62.100 0.022 0.000 1.145 89 T CB 0.249 69.115 68.868 -0.004 0.000 0.866 89 T HN -0.167 8.239 8.240 0.079 -0.118 0.434 90 T N -0.015 114.580 114.554 0.069 0.000 3.044 90 T HA 0.009 4.397 4.350 0.063 0.000 0.250 90 T C -1.287 173.465 174.700 0.087 0.000 1.081 90 T CA -0.018 62.122 62.100 0.067 0.000 1.040 90 T CB 0.340 69.236 68.868 0.047 0.000 0.962 90 T HN 0.008 8.286 8.240 0.064 0.000 0.506 91 A N 0.166 123.055 122.820 0.115 0.000 2.350 91 A HA 0.266 4.638 4.320 0.086 0.000 0.318 91 A C -1.835 175.850 177.584 0.168 0.000 1.132 91 A CA -1.218 50.889 52.037 0.117 0.000 0.811 91 A CB 2.212 21.279 19.000 0.112 0.000 1.313 91 A HN -0.677 7.500 8.150 0.123 0.047 0.454 92 A N -0.970 121.916 122.820 0.111 0.000 2.303 92 A HA 0.126 4.514 4.320 0.113 0.000 0.317 92 A C -0.362 177.268 177.584 0.076 0.000 1.149 92 A CA -0.370 51.709 52.037 0.070 0.000 0.822 92 A CB 0.916 19.905 19.000 -0.018 0.000 1.131 92 A HN 0.052 8.244 8.150 0.071 0.000 0.493 93 c N 0.804 119.418 118.600 0.023 0.000 2.464 93 c HA 0.269 4.940 4.570 0.168 0.000 0.398 93 c C -1.165 172.912 174.090 -0.021 0.000 1.451 93 c CA -0.950 55.423 56.329 0.074 0.000 1.986 93 c CB 1.871 44.463 42.510 0.137 0.000 2.004 93 c HN 0.415 8.569 8.230 -0.126 0.000 0.530 94 Q N -2.989 116.812 119.800 0.003 0.000 2.737 94 Q HA 0.176 4.553 4.340 -0.061 -0.073 0.307 94 Q C -2.110 173.873 176.000 -0.028 0.000 0.905 94 Q CA -0.814 54.975 55.803 -0.023 0.000 0.753 94 Q CB 2.505 31.249 28.738 0.009 0.000 1.463 94 Q HN 0.130 8.425 8.270 0.041 0.000 0.455 95 V N -1.258 118.644 119.914 -0.021 0.000 2.483 95 V HA 0.391 4.607 4.120 -0.036 -0.118 0.295 95 V C -0.703 175.404 176.094 0.021 0.000 1.035 95 V CA -1.807 60.484 62.300 -0.015 0.000 0.896 95 V CB 1.860 33.673 31.823 -0.016 0.000 0.986 95 V HN 0.631 8.810 8.190 -0.019 0.000 0.447 96 G N 4.632 113.454 108.800 0.037 0.000 2.544 96 G HA2 0.627 4.645 3.960 0.097 0.000 0.313 96 G HA3 0.627 4.642 3.960 0.092 0.000 0.313 96 G C -2.814 172.174 174.900 0.147 0.000 1.316 96 G CA -1.144 44.013 45.100 0.094 0.000 0.944 96 G HN 0.898 9.093 8.290 0.017 0.105 0.489 97 L N 2.025 123.347 121.223 0.166 0.000 2.446 97 L HA 0.891 5.548 4.340 0.207 -0.192 0.268 97 L C -1.248 175.728 176.870 0.177 0.000 0.975 97 L CA -0.821 54.119 54.840 0.167 0.000 0.848 97 L CB 1.449 43.555 42.059 0.078 0.000 1.225 97 L HN 0.171 8.491 8.230 0.149 0.000 0.410 98 S N 1.690 117.508 115.700 0.197 0.000 2.588 98 S HA 0.542 5.213 4.470 0.121 -0.128 0.269 98 S C -1.692 172.859 174.600 -0.081 0.000 1.157 98 S CA -1.095 57.129 58.200 0.039 0.000 0.824 98 S CB 4.022 67.146 63.200 -0.126 0.000 1.126 98 S HN 0.428 8.891 8.310 0.255 0.000 0.464 99 D N 0.028 120.347 120.400 -0.134 0.000 2.414 99 D HA 0.179 4.781 4.640 -0.313 -0.149 0.259 99 D C 0.947 176.980 176.300 -0.445 0.000 1.269 99 D CA -0.915 52.898 54.000 -0.311 0.000 1.028 99 D CB 1.020 41.601 40.800 -0.366 0.000 1.093 99 D HN 0.202 8.534 8.370 -0.064 0.000 0.545 100 A N -2.467 120.160 122.820 -0.320 0.000 1.978 100 A HA -0.345 3.849 4.320 -0.209 0.000 0.220 100 A C 0.146 177.584 177.584 -0.244 0.000 1.170 100 A CA 2.411 54.307 52.037 -0.236 0.000 0.636 100 A CB -0.246 18.675 19.000 -0.133 0.000 0.810 100 A HN 0.206 8.172 8.150 -0.307 0.000 0.448 101 A N -4.276 118.405 122.820 -0.232 0.000 1.861 101 A HA -0.016 4.247 4.320 -0.095 0.000 0.212 101 A C 0.735 178.198 177.584 -0.202 0.000 1.199 101 A CA 1.060 53.004 52.037 -0.155 0.000 0.613 101 A CB 1.218 20.156 19.000 -0.103 0.000 0.846 101 A HN -0.474 7.961 8.150 -0.237 -0.427 0.446 102 G N -3.863 104.760 108.800 -0.294 0.000 2.321 102 G HA2 -0.143 3.467 3.960 -0.584 0.000 0.219 102 G HA3 -0.143 3.753 3.960 -0.107 0.000 0.219 102 G C -1.664 173.175 174.900 -0.101 0.000 1.057 102 G CA -0.556 44.383 45.100 -0.268 0.000 0.849 102 G HN 0.019 8.572 8.290 -0.279 -0.431 0.520 103 N N 1.017 119.664 118.700 -0.088 0.000 2.335 103 N HA 0.401 5.148 4.740 0.012 0.000 0.304 103 N C -1.255 174.291 175.510 0.060 0.000 1.135 103 N CA -0.404 52.647 53.050 0.001 0.000 0.817 103 N CB 2.833 41.327 38.487 0.011 0.000 1.294 103 N HN 0.339 9.089 8.380 -0.141 -0.454 0.497 104 G N -0.169 108.668 108.800 0.062 0.000 2.356 104 G HA2 -0.056 3.939 3.960 0.058 0.000 0.266 104 G HA3 -0.056 3.949 3.960 0.075 0.000 0.266 104 G C -3.140 171.771 174.900 0.018 0.000 1.312 104 G CA -0.077 45.057 45.100 0.056 0.000 0.922 104 G HN 0.038 8.354 8.290 0.044 0.000 0.480 105 P HA 0.218 4.631 4.420 -0.012 0.000 0.274 105 P C -1.457 175.853 177.300 0.016 0.000 1.256 105 P CA -0.830 62.264 63.100 -0.009 0.000 0.795 105 P CB 0.738 32.419 31.700 -0.031 0.000 1.038 106 E N -0.880 119.327 120.200 0.011 0.000 2.366 106 E HA -0.024 4.345 4.350 0.031 0.000 0.266 106 E C 0.708 177.321 176.600 0.022 0.000 1.051 106 E CA -0.203 56.209 56.400 0.020 0.000 0.884 106 E CB 0.355 30.062 29.700 0.011 0.000 1.006 106 E HN -0.008 8.353 8.360 0.001 0.000 0.417 107 G N 0.580 109.400 108.800 0.034 0.000 2.483 107 G HA2 0.109 4.091 3.960 0.037 0.000 0.248 107 G HA3 0.109 4.096 3.960 0.045 0.000 0.248 107 G C -1.404 173.503 174.900 0.011 0.000 1.248 107 G CA -0.320 44.800 45.100 0.033 0.000 0.838 107 G HN 0.193 8.507 8.290 0.040 0.000 0.566 108 V N 2.904 122.820 119.914 0.002 0.000 2.487 108 V HA 0.199 4.309 4.120 -0.017 0.000 0.298 108 V C -1.148 174.931 176.094 -0.026 0.000 1.028 108 V CA -1.542 60.749 62.300 -0.015 0.000 0.860 108 V CB 2.268 34.079 31.823 -0.020 0.000 0.991 108 V HN -0.430 7.765 8.190 0.008 0.000 0.427 109 A N 7.149 129.946 122.820 -0.038 0.000 2.316 109 A HA 0.159 4.451 4.320 -0.047 0.000 0.284 109 A C -1.138 176.396 177.584 -0.083 0.000 1.115 109 A CA -0.659 51.345 52.037 -0.055 0.000 0.812 109 A CB 0.862 19.827 19.000 -0.057 0.000 1.064 109 A HN 0.405 8.533 8.150 -0.036 0.000 0.489 110 I N -5.003 115.492 120.570 -0.126 0.000 3.002 110 I HA 0.446 4.529 4.170 -0.146 0.000 0.310 110 I C -1.396 174.555 176.117 -0.276 0.000 1.087 110 I CA -1.816 59.370 61.300 -0.190 0.000 1.017 110 I CB 3.458 41.323 38.000 -0.225 0.000 1.226 110 I HN -0.077 8.060 8.210 -0.122 0.000 0.443 111 S N 0.395 115.905 115.700 -0.317 0.000 2.536 111 S HA 0.386 4.607 4.470 -0.414 0.000 0.271 111 S C -1.336 173.069 174.600 -0.325 0.000 1.134 111 S CA -0.954 57.053 58.200 -0.322 0.000 0.897 111 S CB 3.418 66.541 63.200 -0.128 0.000 1.094 111 S HN -0.163 7.990 8.310 -0.262 0.000 0.473 112 F N 1.570 121.530 119.950 0.017 0.000 2.375 112 F HA 0.695 5.565 4.527 0.015 -0.334 0.313 112 F C 1.472 177.279 175.800 0.012 0.000 1.176 112 F CA -0.793 57.217 58.000 0.016 0.000 1.142 112 F CB 1.567 40.581 39.000 0.022 0.000 1.275 112 F HN 0.231 8.423 8.300 -0.181 0.000 0.544 113 N N 0.000 118.834 118.700 0.223 0.000 1.763 113 N HA 0.000 4.796 4.740 0.093 0.000 0.220 113 N CA 0.000 53.121 53.050 0.118 0.000 0.885 113 N CB 0.000 38.536 38.487 0.082 0.000 1.341 113 N HN 0.000 8.544 8.380 0.273 0.000 0.667