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 2edn_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAEE PTGVFLKKPD SVSVETGKDA VVVAKVNGKE LPDKPTIKWF DATA SEQUENCE KGKWLELGSK SGARFSFKES HNSASNVYTV ELHIGKVVLG DRGYYRLEVK DATA SEQUENCE AKDTCDSCGF NIDVEAPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.195 115.505 115.700 -0.000 0.000 2.638 2 S HA 0.482 4.952 4.470 0.000 0.000 0.298 2 S C -0.782 173.818 174.600 0.001 0.000 1.111 2 S CA -0.322 57.878 58.200 0.000 0.000 1.027 2 S CB 0.967 64.168 63.200 0.001 0.000 1.064 2 S HN -0.060 8.250 8.310 -0.000 0.000 0.525 3 S N 1.528 117.228 115.700 0.001 0.000 2.671 3 S HA 0.264 4.735 4.470 0.001 0.000 0.277 3 S C 0.026 174.627 174.600 0.002 0.000 1.165 3 S CA -0.426 57.775 58.200 0.001 0.000 0.822 3 S CB 0.917 64.117 63.200 0.001 0.000 1.150 3 S HN 0.188 8.499 8.310 0.001 0.000 0.479 4 G N 0.240 109.042 108.800 0.003 0.000 2.714 4 G HA2 0.637 4.599 3.960 0.003 0.000 0.197 4 G HA3 0.637 4.599 3.960 0.004 0.000 0.197 4 G C -1.312 173.591 174.900 0.003 0.000 1.449 4 G CA -0.568 44.534 45.100 0.003 0.000 1.065 4 G HN 0.554 8.845 8.290 0.003 0.000 0.575 5 S N -2.365 113.337 115.700 0.004 0.000 2.636 5 S HA 0.117 4.590 4.470 0.004 0.000 0.268 5 S C -1.604 173.000 174.600 0.006 0.000 1.159 5 S CA -0.335 57.868 58.200 0.005 0.000 0.815 5 S CB 0.945 64.148 63.200 0.004 0.000 1.130 5 S HN -0.095 8.218 8.310 0.005 0.000 0.471 6 S N -0.763 114.941 115.700 0.006 0.000 2.625 6 S HA 0.729 5.204 4.470 0.008 0.000 0.271 6 S C -2.092 172.513 174.600 0.008 0.000 1.161 6 S CA -0.446 57.758 58.200 0.008 0.000 0.820 6 S CB 1.770 64.975 63.200 0.009 0.000 1.137 6 S HN 0.467 8.780 8.310 0.006 0.000 0.470 7 G N 1.479 110.285 108.800 0.009 0.000 2.717 7 G HA2 0.192 4.158 3.960 0.009 0.000 0.300 7 G HA3 0.192 4.157 3.960 0.009 0.000 0.300 7 G C -2.694 172.213 174.900 0.011 0.000 1.424 7 G CA 1.193 46.299 45.100 0.009 0.000 1.033 7 G HN 0.199 8.495 8.290 0.010 0.000 0.577 8 A N 1.926 124.753 122.820 0.012 0.000 2.540 8 A HA 0.111 4.439 4.320 0.013 0.000 0.291 8 A C -1.474 176.119 177.584 0.014 0.000 1.083 8 A CA -0.332 51.713 52.037 0.014 0.000 0.650 8 A CB 1.511 20.521 19.000 0.016 0.000 1.292 8 A HN -0.056 8.101 8.150 0.012 0.000 0.435 9 E N 0.579 120.788 120.200 0.015 0.000 2.200 9 E HA 0.131 4.489 4.350 0.015 0.000 0.283 9 E C -0.219 176.393 176.600 0.019 0.000 1.015 9 E CA -0.569 55.841 56.400 0.016 0.000 0.819 9 E CB 0.902 30.611 29.700 0.015 0.000 1.081 9 E HN 0.087 8.457 8.360 0.016 0.000 0.397 10 E N 4.443 124.655 120.200 0.019 0.000 2.696 10 E HA -0.195 4.169 4.350 0.024 0.000 0.270 10 E C -1.587 175.029 176.600 0.028 0.000 0.958 10 E CA -0.293 56.121 56.400 0.023 0.000 0.964 10 E CB -0.356 29.358 29.700 0.022 0.000 0.948 10 E HN 0.032 8.403 8.360 0.017 0.000 0.472 11 P HA -0.010 4.431 4.420 0.036 0.000 0.271 11 P C 0.279 177.604 177.300 0.041 0.000 1.220 11 P CA -0.212 62.911 63.100 0.040 0.000 0.768 11 P CB 0.624 32.354 31.700 0.051 0.000 0.848 12 T N 5.791 120.367 114.554 0.037 0.000 3.624 12 T HA 0.016 4.387 4.350 0.035 0.000 0.231 12 T C -0.495 174.231 174.700 0.042 0.000 0.865 12 T CA 0.483 62.604 62.100 0.035 0.000 0.926 12 T CB -0.841 68.043 68.868 0.027 0.000 1.189 12 T HN 0.240 8.500 8.240 0.034 0.000 0.640 13 G N 0.268 109.104 108.800 0.059 0.000 2.660 13 G HA2 0.140 4.138 3.960 0.064 0.000 0.294 13 G HA3 0.140 4.149 3.960 0.082 0.000 0.294 13 G C -1.140 173.828 174.900 0.114 0.000 1.369 13 G CA -0.721 44.426 45.100 0.078 0.000 0.912 13 G HN -0.673 7.543 8.290 0.061 0.111 0.479 14 V N -0.079 119.925 119.914 0.150 0.000 2.427 14 V HA -0.117 4.073 4.120 0.116 0.000 0.248 14 V C -0.093 176.138 176.094 0.230 0.000 1.051 14 V CA 0.824 63.230 62.300 0.178 0.000 1.048 14 V CB 0.404 32.349 31.823 0.202 0.000 0.666 14 V HN 0.357 8.628 8.190 0.134 0.000 0.456 15 F N -1.823 118.134 119.950 0.012 0.000 2.613 15 F HA -0.015 4.639 4.527 0.010 -0.121 0.341 15 F C 0.288 176.099 175.800 0.019 0.000 1.288 15 F CA 0.655 58.662 58.000 0.011 0.000 1.103 15 F CB -2.116 36.887 39.000 0.006 0.000 1.423 15 F HN -0.271 8.323 8.300 0.490 0.000 0.651 16 L N 2.016 123.286 121.223 0.077 0.000 2.127 16 L HA -0.284 4.100 4.340 0.073 0.000 0.211 16 L C 0.135 177.041 176.870 0.060 0.000 1.089 16 L CA 1.941 56.816 54.840 0.058 0.000 0.757 16 L CB 0.324 42.396 42.059 0.023 0.000 0.899 16 L HN -0.244 7.992 8.230 0.009 0.000 0.434 17 K N -2.348 118.080 120.400 0.047 0.000 2.507 17 K HA 0.135 4.496 4.320 0.069 0.000 0.251 17 K C -1.605 175.059 176.600 0.106 0.000 0.943 17 K CA -1.572 54.749 56.287 0.057 0.000 0.794 17 K CB 1.911 34.422 32.500 0.018 0.000 1.188 17 K HN -0.884 7.342 8.250 0.001 0.024 0.428 18 K N 5.232 125.713 120.400 0.135 0.000 2.138 18 K HA 0.345 4.833 4.320 0.280 0.000 0.263 18 K C -2.058 174.603 176.600 0.103 0.000 0.965 18 K CA -2.701 53.693 56.287 0.178 0.000 0.868 18 K CB 0.448 33.047 32.500 0.167 0.000 1.083 18 K HN 0.275 8.589 8.250 0.107 0.000 0.443 19 P HA -0.073 4.491 4.420 -0.028 -0.161 0.266 19 P C -1.611 175.736 177.300 0.078 0.000 1.419 19 P CA -0.571 62.520 63.100 -0.015 0.000 1.112 19 P CB -0.317 31.212 31.700 -0.285 0.000 1.438 20 D N 3.927 124.370 120.400 0.071 0.000 2.425 20 D HA -0.042 4.670 4.640 0.119 0.000 0.247 20 D C 0.457 176.827 176.300 0.118 0.000 1.147 20 D CA 0.888 54.945 54.000 0.095 0.000 0.879 20 D CB 1.171 42.009 40.800 0.063 0.000 1.179 20 D HN -0.418 7.978 8.370 0.044 0.000 0.456 21 S N 1.069 116.861 115.700 0.153 0.000 2.626 21 S HA -0.146 4.564 4.470 0.236 -0.098 0.303 21 S C 0.039 174.703 174.600 0.108 0.000 1.256 21 S CA 1.253 59.551 58.200 0.164 0.000 1.069 21 S CB 0.367 63.653 63.200 0.142 0.000 0.807 21 S HN 0.132 8.532 8.310 0.151 0.000 0.500 22 V N 2.554 122.531 119.914 0.105 0.000 2.384 22 V HA 0.349 4.492 4.120 0.038 0.000 0.287 22 V C -1.027 175.098 176.094 0.050 0.000 1.020 22 V CA -1.943 60.388 62.300 0.051 0.000 0.850 22 V CB 1.402 33.231 31.823 0.010 0.000 0.987 22 V HN -0.288 7.992 8.190 0.151 0.000 0.436 23 S N 6.723 122.444 115.700 0.034 0.000 2.404 23 S HA 0.198 4.809 4.470 0.044 -0.115 0.309 23 S C -0.048 174.559 174.600 0.012 0.000 1.076 23 S CA -1.169 57.050 58.200 0.031 0.000 1.095 23 S CB -0.408 62.809 63.200 0.029 0.000 0.972 23 S HN 0.316 8.643 8.310 0.028 0.000 0.484 24 V N 2.496 122.416 119.914 0.011 0.000 3.096 24 V HA 0.531 4.644 4.120 -0.012 0.000 0.319 24 V C -1.622 174.471 176.094 -0.002 0.000 1.103 24 V CA -2.229 60.067 62.300 -0.006 0.000 1.016 24 V CB 3.635 35.445 31.823 -0.022 0.000 1.090 24 V HN 0.661 8.866 8.190 0.024 0.000 0.449 25 E N 0.588 120.782 120.200 -0.010 0.000 2.191 25 E HA 0.365 4.918 4.350 -0.001 -0.204 0.274 25 E C 0.039 176.632 176.600 -0.012 0.000 0.948 25 E CA -1.466 54.929 56.400 -0.007 0.000 0.802 25 E CB 2.369 32.063 29.700 -0.009 0.000 1.137 25 E HN 0.208 8.557 8.360 -0.018 0.000 0.397 26 T N 4.938 119.489 114.554 -0.007 0.000 2.923 26 T HA -0.649 3.826 4.350 -0.009 -0.131 0.304 26 T C 1.245 175.935 174.700 -0.017 0.000 1.044 26 T CA 3.155 65.250 62.100 -0.009 0.000 1.141 26 T CB -0.108 68.758 68.868 -0.003 0.000 1.023 26 T HN 0.638 8.766 8.240 -0.002 0.111 0.533 27 G N 5.830 114.615 108.800 -0.025 0.000 2.205 27 G HA2 -0.516 3.424 3.960 -0.033 0.000 0.261 27 G HA3 -0.516 3.430 3.960 -0.024 0.000 0.261 27 G C -0.697 174.179 174.900 -0.039 0.000 0.980 27 G CA 0.233 45.315 45.100 -0.030 0.000 0.632 27 G HN 0.844 9.012 8.290 -0.026 0.106 0.533 28 K N 0.208 120.584 120.400 -0.041 0.000 2.419 28 K HA 0.300 4.593 4.320 -0.046 0.000 0.246 28 K C -2.022 174.536 176.600 -0.070 0.000 1.037 28 K CA -2.112 54.146 56.287 -0.049 0.000 0.982 28 K CB 1.100 33.576 32.500 -0.041 0.000 1.283 28 K HN -0.155 7.986 8.250 -0.036 0.087 0.500 29 D N -2.434 117.920 120.400 -0.077 0.000 2.344 29 D HA 0.608 5.347 4.640 -0.122 -0.172 0.239 29 D C -0.957 175.271 176.300 -0.119 0.000 1.064 29 D CA -1.220 52.718 54.000 -0.103 0.000 0.829 29 D CB 0.864 41.610 40.800 -0.090 0.000 1.129 29 D HN -0.082 8.249 8.370 -0.066 0.000 0.506 30 A N 4.272 127.004 122.820 -0.147 0.000 2.286 30 A HA 0.291 4.530 4.320 -0.134 0.000 0.286 30 A C -1.867 175.560 177.584 -0.261 0.000 1.097 30 A CA -0.424 51.514 52.037 -0.164 0.000 0.821 30 A CB 1.659 20.578 19.000 -0.135 0.000 1.076 30 A HN 0.819 8.789 8.150 -0.158 0.085 0.490 31 V N 0.357 120.090 119.914 -0.301 0.000 2.752 31 V HA 0.467 4.377 4.120 -0.666 -0.190 0.302 31 V C -1.181 174.693 176.094 -0.368 0.000 1.133 31 V CA -1.359 60.634 62.300 -0.513 0.000 0.919 31 V CB 3.489 34.933 31.823 -0.633 0.000 1.026 31 V HN 0.034 8.094 8.190 -0.218 0.000 0.429 32 V N 6.771 126.452 119.914 -0.387 0.000 2.667 32 V HA 0.240 4.246 4.120 -0.190 0.000 0.308 32 V C -1.632 174.365 176.094 -0.163 0.000 1.048 32 V CA -2.220 59.926 62.300 -0.257 0.000 0.928 32 V CB 2.914 34.535 31.823 -0.337 0.000 1.004 32 V HN 0.732 8.518 8.190 -0.485 0.113 0.444 33 V N 3.697 123.562 119.914 -0.082 0.000 2.540 33 V HA 0.236 4.365 4.120 0.014 0.000 0.302 33 V C -1.748 174.355 176.094 0.014 0.000 1.035 33 V CA -1.050 61.242 62.300 -0.015 0.000 0.873 33 V CB 2.273 34.084 31.823 -0.020 0.000 0.992 33 V HN 0.304 8.443 8.190 -0.085 0.000 0.428 34 A N 7.047 129.892 122.820 0.042 0.000 2.604 34 A HA 0.667 5.064 4.320 0.003 -0.076 0.295 34 A C -2.751 174.810 177.584 -0.039 0.000 1.067 34 A CA -0.480 51.559 52.037 0.004 0.000 0.683 34 A CB 3.679 22.679 19.000 -0.000 0.000 1.281 34 A HN 0.637 8.827 8.150 0.067 0.000 0.407 35 K N -1.094 119.243 120.400 -0.105 0.000 2.400 35 K HA 0.871 5.326 4.320 -0.069 -0.176 0.246 35 K C -1.209 175.234 176.600 -0.263 0.000 0.995 35 K CA -2.041 54.179 56.287 -0.113 0.000 0.840 35 K CB 4.458 36.932 32.500 -0.044 0.000 1.293 35 K HN -0.196 7.992 8.250 -0.104 0.000 0.445 36 V N -0.397 119.416 119.914 -0.168 0.000 2.612 36 V HA 0.115 4.031 4.120 -0.339 0.000 0.301 36 V C -1.945 174.151 176.094 0.002 0.000 1.059 36 V CA -1.256 60.914 62.300 -0.216 0.000 0.886 36 V CB 3.204 34.840 31.823 -0.312 0.000 1.007 36 V HN 0.046 8.211 8.190 -0.043 0.000 0.426 37 N N 6.897 125.604 118.700 0.011 0.000 2.402 37 N HA -0.033 4.752 4.740 0.075 0.000 0.259 37 N C 0.646 176.212 175.510 0.094 0.000 1.167 37 N CA -0.287 52.802 53.050 0.064 0.000 0.949 37 N CB 0.504 39.024 38.487 0.055 0.000 1.212 37 N HN 0.298 8.669 8.380 -0.014 0.000 0.493 38 G N 4.454 113.363 108.800 0.182 0.000 2.402 38 G HA2 -0.240 3.789 3.960 0.116 0.000 0.216 38 G HA3 -0.240 3.956 3.960 0.394 0.000 0.216 38 G C 1.318 176.289 174.900 0.118 0.000 1.162 38 G CA 1.627 46.851 45.100 0.207 0.000 0.777 38 G HN 0.023 8.445 8.290 0.220 0.000 0.539 39 K N -0.133 120.326 120.400 0.098 0.000 2.034 39 K HA -0.403 3.955 4.320 0.064 0.000 0.214 39 K C 1.294 177.925 176.600 0.051 0.000 1.051 39 K CA 2.985 59.310 56.287 0.065 0.000 0.931 39 K CB -0.349 32.181 32.500 0.049 0.000 0.715 39 K HN -0.711 7.682 8.250 0.103 -0.081 0.446 40 E N -3.796 116.434 120.200 0.051 0.000 2.160 40 E HA -0.251 4.121 4.350 0.038 0.000 0.195 40 E C 0.604 177.226 176.600 0.038 0.000 0.991 40 E CA 1.132 57.558 56.400 0.043 0.000 0.810 40 E CB 0.214 29.945 29.700 0.050 0.000 0.742 40 E HN -0.410 8.156 8.360 0.056 -0.173 0.466 41 L N -1.198 120.048 121.223 0.038 0.000 2.371 41 L HA 0.101 4.454 4.340 0.021 0.000 0.272 41 L C -1.660 175.220 176.870 0.018 0.000 1.124 41 L CA -1.742 53.111 54.840 0.021 0.000 0.816 41 L CB -0.480 41.578 42.059 -0.002 0.000 1.129 41 L HN -0.615 7.503 8.230 0.047 0.140 0.448 42 P HA -0.054 4.375 4.420 0.014 0.000 0.215 42 P C -0.781 176.521 177.300 0.004 0.000 1.157 42 P CA 1.112 64.217 63.100 0.009 0.000 0.859 42 P CB 0.604 32.307 31.700 0.005 0.000 0.786 43 D N -3.983 116.410 120.400 -0.011 0.000 2.585 43 D HA 0.148 4.784 4.640 -0.007 0.000 0.254 43 D C -1.864 174.401 176.300 -0.058 0.000 1.067 43 D CA -1.694 52.293 54.000 -0.021 0.000 1.090 43 D CB 1.981 42.767 40.800 -0.023 0.000 1.408 43 D HN -0.604 7.756 8.370 -0.015 0.000 0.554 44 K N 0.936 121.291 120.400 -0.075 0.000 2.453 44 K HA 0.006 4.180 4.320 -0.242 0.000 0.280 44 K C -1.033 175.444 176.600 -0.205 0.000 1.045 44 K CA -1.013 55.172 56.287 -0.170 0.000 1.059 44 K CB 0.123 32.549 32.500 -0.122 0.000 0.901 44 K HN 0.056 8.278 8.250 -0.047 0.000 0.475 45 P HA 0.232 4.739 4.420 -0.143 -0.174 0.272 45 P C -0.452 176.720 177.300 -0.213 0.000 1.230 45 P CA -0.567 62.392 63.100 -0.235 0.000 0.788 45 P CB 0.845 32.376 31.700 -0.282 0.000 0.949 46 T N 3.362 117.835 114.554 -0.135 0.000 2.770 46 T HA 0.197 4.468 4.350 -0.131 0.000 0.297 46 T C -0.907 173.712 174.700 -0.134 0.000 0.997 46 T CA 0.091 62.121 62.100 -0.116 0.000 0.949 46 T CB 1.259 70.088 68.868 -0.065 0.000 0.941 46 T HN -0.137 8.045 8.240 -0.097 0.000 0.457 47 I N 8.293 128.759 120.570 -0.173 0.000 2.312 47 I HA 0.120 4.124 4.170 -0.278 0.000 0.291 47 I C -0.558 175.372 176.117 -0.311 0.000 1.031 47 I CA -0.383 60.767 61.300 -0.251 0.000 1.293 47 I CB 0.361 38.240 38.000 -0.202 0.000 1.403 47 I HN 0.588 8.703 8.210 -0.158 0.000 0.484 48 K N 7.726 127.869 120.400 -0.429 0.000 2.507 48 K HA 0.361 4.418 4.320 -0.439 0.000 0.251 48 K C -1.780 174.385 176.600 -0.725 0.000 0.943 48 K CA -1.208 54.760 56.287 -0.531 0.000 0.794 48 K CB 3.635 35.863 32.500 -0.454 0.000 1.188 48 K HN -0.233 7.767 8.250 -0.416 0.000 0.428 49 W N 2.472 123.503 121.300 -0.449 0.000 2.335 49 W HA 0.088 4.749 4.660 0.002 0.000 0.307 49 W C -0.767 175.541 176.519 -0.351 0.000 1.117 49 W CA -0.775 56.462 57.345 -0.180 0.000 1.228 49 W CB 0.976 30.510 29.460 0.124 0.000 1.240 49 W HN 0.421 8.488 8.180 -0.187 0.000 0.468 50 F N 1.372 121.575 119.950 0.422 0.000 2.556 50 F HA 0.356 5.032 4.527 0.250 0.000 0.327 50 F C -1.042 174.959 175.800 0.335 0.000 1.059 50 F CA -1.751 56.426 58.000 0.296 0.000 0.953 50 F CB 3.960 43.081 39.000 0.201 0.000 1.227 50 F HN 0.159 8.732 8.300 0.455 0.000 0.478 51 K N 1.429 122.067 120.400 0.396 0.000 2.413 51 K HA 0.314 4.610 4.320 -0.039 0.000 0.257 51 K C 0.697 177.293 176.600 -0.006 0.000 0.946 51 K CA -1.553 54.798 56.287 0.106 0.000 0.823 51 K CB 2.402 34.964 32.500 0.104 0.000 1.109 51 K HN 0.281 8.778 8.250 0.411 0.000 0.427 52 G N 8.090 116.841 108.800 -0.081 0.000 2.674 52 G HA2 -0.564 3.447 3.960 0.084 0.000 0.367 52 G HA3 -0.564 3.324 3.960 -0.120 0.000 0.367 52 G C -1.193 173.660 174.900 -0.078 0.000 1.087 52 G CA 1.714 46.791 45.100 -0.039 0.000 0.898 52 G HN 0.094 8.258 8.290 -0.210 0.000 0.652 53 K N 1.150 121.434 120.400 -0.192 0.000 2.213 53 K HA -0.051 3.996 4.320 -0.455 0.000 0.243 53 K C 1.126 177.603 176.600 -0.205 0.000 1.085 53 K CA 0.180 56.236 56.287 -0.384 0.000 0.818 53 K CB 0.278 32.428 32.500 -0.584 0.000 1.106 53 K HN -0.192 7.945 8.250 -0.189 0.000 0.520 54 W N -2.891 118.392 121.300 -0.027 0.000 2.423 54 W HA 0.128 4.708 4.660 -0.132 0.000 0.447 54 W C -1.260 175.277 176.519 0.031 0.000 0.711 54 W CA -2.096 55.215 57.345 -0.056 0.000 2.283 54 W CB -2.393 27.020 29.460 -0.078 0.000 0.914 54 W HN 0.369 7.837 8.180 -1.188 0.000 0.641 55 L N 0.343 121.718 121.223 0.253 0.000 2.505 55 L HA 0.035 4.538 4.340 0.272 0.000 0.226 55 L C 0.208 177.298 176.870 0.367 0.000 1.211 55 L CA -0.302 54.696 54.840 0.264 0.000 0.828 55 L CB 0.992 43.145 42.059 0.158 0.000 1.331 55 L HN -0.400 7.797 8.230 0.145 0.120 0.513 56 E N -0.313 120.037 120.200 0.250 0.000 2.294 56 E HA 0.194 4.724 4.350 0.300 0.000 0.272 56 E C -1.196 175.437 176.600 0.055 0.000 0.896 56 E CA -0.574 55.952 56.400 0.209 0.000 0.802 56 E CB 1.491 31.303 29.700 0.187 0.000 1.267 56 E HN -0.117 8.347 8.360 0.174 0.000 0.406 57 L N 4.888 126.108 121.223 -0.006 0.000 2.431 57 L HA 0.322 4.476 4.340 -0.311 0.000 0.260 57 L C 0.606 177.487 176.870 0.019 0.000 1.098 57 L CA -0.183 54.574 54.840 -0.139 0.000 0.800 57 L CB 0.544 42.514 42.059 -0.148 0.000 1.210 57 L HN -0.242 7.998 8.230 0.015 0.000 0.465 58 G N -1.029 107.871 108.800 0.167 0.000 2.370 58 G HA2 -0.259 4.038 3.960 0.563 0.000 0.295 58 G HA3 -0.259 3.898 3.960 0.328 0.000 0.295 58 G C -0.005 174.977 174.900 0.137 0.000 1.045 58 G CA 0.458 45.784 45.100 0.377 0.000 1.199 58 G HN 0.189 8.436 8.290 -0.072 0.000 0.513 59 S N -0.091 115.678 115.700 0.116 0.000 2.357 59 S HA -0.194 4.310 4.470 0.056 0.000 0.221 59 S C 1.252 175.904 174.600 0.085 0.000 1.031 59 S CA 1.933 60.181 58.200 0.080 0.000 0.982 59 S CB 0.319 63.566 63.200 0.077 0.000 0.853 59 S HN -0.042 8.342 8.310 0.124 0.000 0.458 60 K N -0.840 119.628 120.400 0.114 0.000 2.443 60 K HA 0.234 4.601 4.320 0.078 0.000 0.251 60 K C -1.136 175.539 176.600 0.124 0.000 0.972 60 K CA -0.966 55.380 56.287 0.098 0.000 0.833 60 K CB 1.627 34.174 32.500 0.079 0.000 1.317 60 K HN -0.660 7.675 8.250 0.141 0.000 0.441 61 S N 2.577 118.335 115.700 0.098 0.000 4.069 61 S HA 0.075 4.632 4.470 0.145 0.000 0.192 61 S C -0.483 174.163 174.600 0.075 0.000 1.441 61 S CA 0.043 58.304 58.200 0.102 0.000 0.994 61 S CB -1.155 62.091 63.200 0.076 0.000 1.456 61 S HN 0.479 8.834 8.310 0.076 0.000 0.458 62 G N 0.697 109.545 108.800 0.080 0.000 4.890 62 G HA2 -0.050 3.931 3.960 0.035 0.000 0.225 62 G HA3 -0.050 3.937 3.960 0.044 0.000 0.225 62 G C -1.929 173.002 174.900 0.052 0.000 2.100 62 G CA 0.770 45.901 45.100 0.051 0.000 0.773 62 G HN -0.416 7.866 8.290 0.107 0.073 0.279 63 A N -0.243 122.619 122.820 0.070 0.000 2.469 63 A HA 0.506 4.857 4.320 0.052 0.000 0.299 63 A C -0.502 177.090 177.584 0.014 0.000 1.098 63 A CA -1.451 50.632 52.037 0.077 0.000 0.737 63 A CB 1.674 20.775 19.000 0.169 0.000 1.312 63 A HN -0.326 7.873 8.150 0.082 0.000 0.414 64 R N -1.255 119.215 120.500 -0.050 0.000 2.178 64 R HA -0.309 3.932 4.340 -0.164 0.000 0.257 64 R C -0.453 175.661 176.300 -0.310 0.000 1.163 64 R CA 1.721 57.699 56.100 -0.204 0.000 0.981 64 R CB -0.153 29.963 30.300 -0.306 0.000 0.878 64 R HN 0.228 8.488 8.270 -0.017 0.000 0.454 65 F N 0.513 120.361 119.950 -0.169 0.000 2.494 65 F HA 0.122 4.566 4.527 -0.389 -0.150 0.369 65 F C -0.568 174.862 175.800 -0.615 0.000 1.098 65 F CA 0.497 58.278 58.000 -0.365 0.000 1.154 65 F CB -0.159 38.702 39.000 -0.232 0.000 1.103 65 F HN -0.514 7.808 8.300 0.080 0.026 0.549 66 S N 2.922 118.255 115.700 -0.611 0.000 2.578 66 S HA 0.337 4.538 4.470 -0.449 0.000 0.301 66 S C -1.308 172.723 174.600 -0.947 0.000 1.091 66 S CA -1.160 56.671 58.200 -0.616 0.000 1.032 66 S CB 2.825 65.814 63.200 -0.351 0.000 1.064 66 S HN 0.423 8.422 8.310 -0.517 0.000 0.508 67 F N 0.841 120.738 119.950 -0.089 0.000 2.539 67 F HA 0.449 5.072 4.527 -0.107 -0.160 0.318 67 F C 0.015 175.782 175.800 -0.055 0.000 1.135 67 F CA -1.012 56.950 58.000 -0.062 0.000 0.915 67 F CB 3.163 42.184 39.000 0.034 0.000 1.176 67 F HN 0.184 8.446 8.300 -0.063 0.000 0.440 68 K N 4.368 124.830 120.400 0.103 0.000 2.507 68 K HA 0.347 4.695 4.320 0.046 0.000 0.253 68 K C -1.770 174.908 176.600 0.129 0.000 0.969 68 K CA -1.069 55.249 56.287 0.051 0.000 0.908 68 K CB 1.430 33.886 32.500 -0.073 0.000 1.127 68 K HN 0.142 8.466 8.250 0.124 0.000 0.437 69 E N 6.544 126.825 120.200 0.134 0.000 2.191 69 E HA 0.457 5.135 4.350 0.157 -0.234 0.263 69 E C -1.129 175.543 176.600 0.121 0.000 0.881 69 E CA -1.298 55.192 56.400 0.150 0.000 0.757 69 E CB 1.913 31.719 29.700 0.176 0.000 1.147 69 E HN 0.351 8.782 8.360 0.118 0.000 0.414 70 S N 7.210 122.967 115.700 0.095 0.000 2.502 70 S HA 0.370 4.885 4.470 0.075 0.000 0.304 70 S C -1.728 172.867 174.600 -0.008 0.000 1.097 70 S CA -1.158 57.069 58.200 0.045 0.000 1.045 70 S CB 2.221 65.418 63.200 -0.006 0.000 1.019 70 S HN 0.144 8.511 8.310 0.096 0.000 0.481 71 H N 5.792 124.762 119.070 -0.166 0.000 2.481 71 H HA 0.446 4.812 4.556 -0.563 -0.147 0.333 71 H C -0.965 174.204 175.328 -0.264 0.000 1.066 71 H CA -1.917 53.896 56.048 -0.391 0.000 1.209 71 H CB 1.442 30.909 29.762 -0.491 0.000 1.445 71 H HN 0.285 8.615 8.280 0.084 0.000 0.488 72 N N 5.418 123.864 118.700 -0.424 0.000 2.513 72 N HA 0.157 4.666 4.740 -0.386 0.000 0.274 72 N C 0.517 175.845 175.510 -0.304 0.000 1.189 72 N CA 0.401 53.241 53.050 -0.351 0.000 0.975 72 N CB 1.984 40.352 38.487 -0.197 0.000 1.157 72 N HN -0.339 7.827 8.380 -0.357 0.000 0.465 73 S N 3.382 118.937 115.700 -0.242 0.000 2.404 73 S HA -0.077 4.345 4.470 -0.079 0.000 0.223 73 S C 0.803 175.363 174.600 -0.067 0.000 1.040 73 S CA 2.464 60.589 58.200 -0.123 0.000 0.957 73 S CB -0.200 62.939 63.200 -0.102 0.000 0.826 73 S HN 0.431 8.598 8.310 -0.239 0.000 0.491 74 A N 1.675 124.451 122.820 -0.073 0.000 1.871 74 A HA 0.039 4.340 4.320 -0.031 0.000 0.211 74 A C 1.355 178.914 177.584 -0.042 0.000 1.207 74 A CA 1.232 53.242 52.037 -0.045 0.000 0.620 74 A CB -0.149 18.826 19.000 -0.042 0.000 0.860 74 A HN 0.198 8.292 8.150 -0.093 0.000 0.450 75 S N -1.252 114.413 115.700 -0.058 0.000 2.356 75 S HA -0.289 4.162 4.470 -0.031 0.000 0.223 75 S C -0.182 174.392 174.600 -0.042 0.000 1.032 75 S CA 1.817 59.989 58.200 -0.048 0.000 1.005 75 S CB 0.170 63.335 63.200 -0.059 0.000 0.867 75 S HN -0.021 8.244 8.310 -0.075 0.000 0.449 76 N N -3.405 115.250 118.700 -0.075 0.000 2.815 76 N HA -0.252 4.580 4.740 -0.103 -0.154 0.249 76 N C -2.267 173.206 175.510 -0.062 0.000 1.114 76 N CA 0.550 53.561 53.050 -0.065 0.000 0.717 76 N CB -0.923 37.567 38.487 0.005 0.000 1.074 76 N HN 0.040 8.262 8.380 -0.107 0.094 0.555 77 V N -2.510 117.335 119.914 -0.114 0.000 2.495 77 V HA 0.360 4.664 4.120 0.081 -0.135 0.298 77 V C -1.500 174.525 176.094 -0.115 0.000 1.031 77 V CA -1.694 60.584 62.300 -0.037 0.000 0.871 77 V CB 1.668 33.482 31.823 -0.015 0.000 0.988 77 V HN -0.645 7.459 8.190 -0.144 0.000 0.432 78 Y N 8.367 128.654 120.300 -0.021 0.000 2.477 78 Y HA 0.321 5.080 4.550 0.030 -0.190 0.349 78 Y C 0.196 176.074 175.900 -0.038 0.000 0.977 78 Y CA -1.294 56.798 58.100 -0.012 0.000 1.214 78 Y CB 0.027 38.470 38.460 -0.029 0.000 1.124 78 Y HN 0.463 8.980 8.280 0.395 0.000 0.521 79 T N 7.011 121.613 114.554 0.081 0.000 2.747 79 T HA 0.226 4.741 4.350 0.036 -0.143 0.301 79 T C -0.353 174.408 174.700 0.103 0.000 0.952 79 T CA -0.155 61.980 62.100 0.058 0.000 0.983 79 T CB -0.478 68.406 68.868 0.027 0.000 0.930 79 T HN 0.374 8.640 8.240 0.043 0.000 0.494 80 V N 3.336 123.323 119.914 0.122 0.000 2.547 80 V HA 0.947 5.448 4.120 0.222 -0.247 0.299 80 V C -1.672 174.588 176.094 0.277 0.000 1.040 80 V CA -2.816 59.621 62.300 0.230 0.000 0.913 80 V CB 2.895 34.887 31.823 0.281 0.000 0.992 80 V HN 0.484 8.718 8.190 0.073 0.000 0.449 81 E N 3.676 124.039 120.200 0.271 0.000 2.263 81 E HA 0.482 5.038 4.350 0.125 -0.131 0.268 81 E C -1.938 174.689 176.600 0.045 0.000 0.884 81 E CA -1.735 54.767 56.400 0.170 0.000 0.766 81 E CB 3.924 33.768 29.700 0.240 0.000 1.196 81 E HN -0.025 8.495 8.360 0.266 0.000 0.416 82 L N 5.708 126.699 121.223 -0.387 0.000 2.257 82 L HA 0.399 4.490 4.340 -0.643 -0.138 0.290 82 L C -1.555 175.088 176.870 -0.378 0.000 1.044 82 L CA -1.041 53.367 54.840 -0.720 0.000 0.810 82 L CB 1.717 42.808 42.059 -1.612 0.000 1.193 82 L HN 0.054 8.034 8.230 -0.416 0.000 0.425 83 H N 8.019 126.801 119.070 -0.481 0.000 2.459 83 H HA 0.552 5.109 4.556 -0.304 -0.183 0.332 83 H C -0.885 174.204 175.328 -0.397 0.000 1.094 83 H CA -1.764 54.069 56.048 -0.358 0.000 1.224 83 H CB 2.480 32.075 29.762 -0.277 0.000 1.449 83 H HN 0.229 8.383 8.280 -0.210 0.000 0.484 84 I N 2.741 123.150 120.570 -0.267 0.000 2.466 84 I HA 0.330 4.170 4.170 -0.550 0.000 0.289 84 I C -1.207 174.731 176.117 -0.299 0.000 1.026 84 I CA -1.129 59.930 61.300 -0.400 0.000 1.078 84 I CB 3.358 41.109 38.000 -0.414 0.000 1.249 84 I HN 0.624 8.567 8.210 -0.244 0.120 0.429 85 G N 2.456 111.064 108.800 -0.321 0.000 2.400 85 G HA2 0.308 4.169 3.960 -0.164 0.000 0.333 85 G HA3 0.308 4.160 3.960 -0.180 0.000 0.333 85 G C -1.255 173.529 174.900 -0.194 0.000 1.143 85 G CA -1.656 43.319 45.100 -0.208 0.000 0.914 85 G HN 0.261 8.296 8.290 -0.425 0.000 0.480 86 K N -1.345 118.978 120.400 -0.127 0.000 3.150 86 K HA -0.378 3.899 4.320 -0.071 0.000 0.267 86 K C -0.749 175.794 176.600 -0.094 0.000 1.028 86 K CA 0.352 56.582 56.287 -0.095 0.000 0.753 86 K CB -2.572 29.877 32.500 -0.085 0.000 1.288 86 K HN 0.330 8.514 8.250 -0.109 0.000 0.473 87 V N -5.412 114.447 119.914 -0.092 0.000 2.872 87 V HA -0.099 3.974 4.120 -0.078 0.000 0.307 87 V C -1.252 174.827 176.094 -0.024 0.000 1.072 87 V CA 0.070 62.333 62.300 -0.063 0.000 1.148 87 V CB 0.858 32.651 31.823 -0.048 0.000 0.954 87 V HN -0.336 7.797 8.190 -0.095 0.000 0.490 88 V N -0.501 119.414 119.914 0.003 0.000 3.130 88 V HA 0.294 4.417 4.120 0.005 0.000 0.310 88 V C -0.085 176.027 176.094 0.030 0.000 1.158 88 V CA -2.461 59.847 62.300 0.014 0.000 1.029 88 V CB 3.265 35.098 31.823 0.015 0.000 1.057 88 V HN -0.196 8.004 8.190 0.016 0.000 0.436 89 L N 2.062 123.299 121.223 0.023 0.000 2.187 89 L HA -0.153 4.204 4.340 0.029 0.000 0.213 89 L C 1.735 178.624 176.870 0.030 0.000 1.100 89 L CA 3.301 58.156 54.840 0.025 0.000 0.765 89 L CB -1.700 40.369 42.059 0.016 0.000 0.904 89 L HN 0.571 8.811 8.230 0.017 0.000 0.437 90 G N -3.873 104.947 108.800 0.034 0.000 2.598 90 G HA2 -0.181 3.794 3.960 0.024 0.000 0.215 90 G HA3 -0.181 3.803 3.960 0.039 0.000 0.215 90 G C 0.714 175.649 174.900 0.058 0.000 1.131 90 G CA 1.462 46.585 45.100 0.037 0.000 0.785 90 G HN 0.433 8.704 8.290 0.032 0.038 0.539 91 D N 1.172 121.622 120.400 0.084 0.000 2.323 91 D HA 0.159 4.896 4.640 0.161 0.000 0.218 91 D C 0.251 176.639 176.300 0.147 0.000 0.973 91 D CA 1.039 55.128 54.000 0.149 0.000 0.890 91 D CB 0.848 41.756 40.800 0.180 0.000 1.011 91 D HN 0.098 8.314 8.370 0.070 0.196 0.499 92 R N 0.092 120.657 120.500 0.108 0.000 2.697 92 R HA -0.493 3.948 4.340 0.168 0.000 0.265 92 R C 0.186 176.510 176.300 0.040 0.000 1.009 92 R CA 1.768 57.930 56.100 0.102 0.000 1.099 92 R CB -0.024 30.317 30.300 0.069 0.000 0.965 92 R HN -0.809 7.511 8.270 0.085 0.000 0.428 93 G N 3.909 112.734 108.800 0.042 0.000 2.104 93 G HA2 -0.108 3.859 3.960 0.012 0.000 0.055 93 G HA3 -0.108 3.806 3.960 -0.078 0.000 0.055 93 G C -2.810 172.102 174.900 0.020 0.000 0.815 93 G CA -0.001 45.092 45.100 -0.012 0.000 1.125 93 G HN 0.479 8.832 8.290 0.105 0.000 0.379 94 Y N 1.818 121.932 120.300 -0.309 0.000 2.571 94 Y HA 0.402 4.953 4.550 -0.150 -0.090 0.341 94 Y C -2.894 172.646 175.900 -0.600 0.000 1.076 94 Y CA -1.174 56.749 58.100 -0.295 0.000 1.029 94 Y CB 2.635 40.988 38.460 -0.180 0.000 1.308 94 Y HN -0.382 7.765 8.280 -0.220 0.000 0.461 95 Y N 0.938 120.404 120.300 -1.390 0.000 2.698 95 Y HA 0.339 4.631 4.550 -0.429 0.000 0.332 95 Y C -1.629 173.528 175.900 -1.237 0.000 1.119 95 Y CA -1.298 56.111 58.100 -1.152 0.000 1.109 95 Y CB 4.843 42.424 38.460 -1.465 0.000 1.308 95 Y HN 0.919 8.138 8.280 -1.595 0.104 0.499 96 R N -0.085 120.375 120.500 -0.066 0.000 2.515 96 R HA 0.291 4.824 4.340 0.127 -0.116 0.278 96 R C -2.732 173.834 176.300 0.444 0.000 1.107 96 R CA -0.408 55.823 56.100 0.218 0.000 0.945 96 R CB 4.334 34.820 30.300 0.310 0.000 1.219 96 R HN -0.000 8.417 8.270 0.245 0.000 0.434 97 L N 7.081 128.514 121.223 0.351 0.000 2.276 97 L HA 0.649 5.157 4.340 -0.001 -0.168 0.286 97 L C -2.236 174.705 176.870 0.118 0.000 1.024 97 L CA -1.198 53.702 54.840 0.099 0.000 0.826 97 L CB 2.654 44.643 42.059 -0.116 0.000 1.211 97 L HN 0.908 9.340 8.230 0.337 0.000 0.422 98 E N 7.329 127.620 120.200 0.151 0.000 2.249 98 E HA 0.188 4.620 4.350 0.136 0.000 0.280 98 E C -2.177 174.474 176.600 0.086 0.000 1.016 98 E CA -0.553 55.951 56.400 0.173 0.000 0.830 98 E CB 2.137 32.051 29.700 0.356 0.000 1.081 98 E HN -0.076 8.365 8.360 0.135 0.000 0.395 99 V N 4.851 124.827 119.914 0.103 0.000 2.559 99 V HA 0.409 4.822 4.120 0.024 -0.279 0.289 99 V C -2.092 174.042 176.094 0.066 0.000 1.036 99 V CA -1.790 60.565 62.300 0.093 0.000 0.887 99 V CB 2.286 34.256 31.823 0.244 0.000 1.022 99 V HN -0.162 8.082 8.190 0.091 0.000 0.442 100 K N 7.042 127.456 120.400 0.023 0.000 2.318 100 K HA 0.623 4.956 4.320 0.022 0.000 0.249 100 K C -1.929 174.663 176.600 -0.013 0.000 0.942 100 K CA -2.001 54.293 56.287 0.012 0.000 0.808 100 K CB 3.950 36.457 32.500 0.012 0.000 1.189 100 K HN 0.046 8.299 8.250 0.005 0.000 0.428 101 A N 3.686 126.500 122.820 -0.010 0.000 2.486 101 A HA 0.452 4.749 4.320 -0.039 0.000 0.277 101 A C -1.588 175.987 177.584 -0.014 0.000 1.282 101 A CA -1.179 50.844 52.037 -0.023 0.000 0.784 101 A CB 2.250 21.236 19.000 -0.024 0.000 1.350 101 A HN 0.695 8.845 8.150 0.000 0.000 0.454 102 K N -2.051 118.340 120.400 -0.016 0.000 2.066 102 K HA -0.313 4.000 4.320 -0.011 0.000 0.221 102 K C 0.035 176.632 176.600 -0.005 0.000 1.056 102 K CA 2.754 59.035 56.287 -0.010 0.000 0.950 102 K CB -0.140 32.356 32.500 -0.007 0.000 0.726 102 K HN 0.280 8.518 8.250 -0.021 0.000 0.456 103 D N -8.165 112.235 120.400 -0.001 0.000 2.318 103 D HA -0.008 4.632 4.640 -0.000 0.000 0.294 103 D C -1.081 175.222 176.300 0.004 0.000 1.091 103 D CA 0.526 54.527 54.000 0.001 0.000 0.883 103 D CB 0.896 41.697 40.800 0.002 0.000 1.545 103 D HN -0.456 7.914 8.370 -0.001 0.000 0.513 104 T N 2.684 117.243 114.554 0.007 0.000 2.901 104 T HA 0.027 4.385 4.350 0.013 0.000 0.301 104 T C -1.529 173.180 174.700 0.015 0.000 1.012 104 T CA 1.234 63.343 62.100 0.014 0.000 1.135 104 T CB 0.500 69.381 68.868 0.022 0.000 0.936 104 T HN -0.301 7.943 8.240 0.006 0.000 0.539 105 C N 1.945 121.254 119.300 0.016 0.000 2.551 105 C HA 0.595 5.184 4.460 0.023 -0.115 0.332 105 C C -1.969 173.023 174.990 0.004 0.000 1.139 105 C CA -2.525 56.502 59.018 0.014 0.000 1.328 105 C CB 3.443 31.186 27.740 0.005 0.000 1.903 105 C HN 0.140 8.378 8.230 0.013 0.000 0.459 106 D N 5.368 125.771 120.400 0.005 0.000 2.736 106 D HA 0.236 4.817 4.640 -0.098 0.000 0.223 106 D C -2.288 173.914 176.300 -0.163 0.000 1.231 106 D CA 0.187 54.138 54.000 -0.083 0.000 0.818 106 D CB 3.572 44.330 40.800 -0.070 0.000 1.587 106 D HN 0.726 9.118 8.370 0.037 0.000 0.463 107 S N 1.303 116.814 115.700 -0.315 0.000 2.546 107 S HA 0.524 4.905 4.470 -0.293 -0.087 0.272 107 S C -1.497 172.868 174.600 -0.392 0.000 1.140 107 S CA -1.001 57.022 58.200 -0.295 0.000 0.920 107 S CB 3.272 66.438 63.200 -0.056 0.000 1.083 107 S HN 0.081 8.213 8.310 -0.298 0.000 0.476 108 C N 3.538 122.617 119.300 -0.368 0.000 2.470 108 C HA 0.297 4.652 4.460 -0.175 0.000 0.341 108 C C -1.372 173.692 174.990 0.124 0.000 1.190 108 C CA -1.551 57.372 59.018 -0.159 0.000 1.904 108 C CB 3.535 31.204 27.740 -0.119 0.000 2.354 108 C HN 0.221 8.293 8.230 -0.264 0.000 0.509 109 G N 1.772 110.679 108.800 0.178 0.000 2.590 109 G HA2 0.541 4.609 3.960 0.179 0.000 0.310 109 G HA3 0.541 4.633 3.960 0.219 0.000 0.310 109 G C -2.011 173.038 174.900 0.250 0.000 1.347 109 G CA -0.783 44.437 45.100 0.200 0.000 0.963 109 G HN 0.037 8.405 8.290 0.130 0.000 0.494 110 F N -0.054 119.824 119.950 -0.119 0.000 2.631 110 F HA 0.379 4.933 4.527 0.045 0.000 0.328 110 F C -2.658 173.115 175.800 -0.045 0.000 1.067 110 F CA -3.179 54.814 58.000 -0.011 0.000 0.969 110 F CB 1.828 40.873 39.000 0.074 0.000 1.332 110 F HN -0.659 7.509 8.300 -0.220 0.000 0.490 111 N N -0.685 118.092 118.700 0.128 0.000 2.295 111 N HA 0.336 5.076 4.740 0.001 0.000 0.293 111 N C -2.125 173.503 175.510 0.197 0.000 1.040 111 N CA -0.303 52.810 53.050 0.106 0.000 0.840 111 N CB 4.184 42.763 38.487 0.154 0.000 1.468 111 N HN -0.197 8.346 8.380 0.270 0.000 0.478 112 I N 0.992 121.702 120.570 0.233 0.000 2.648 112 I HA 0.205 4.622 4.170 0.176 -0.141 0.304 112 I C -1.677 174.532 176.117 0.153 0.000 1.009 112 I CA -1.282 60.147 61.300 0.215 0.000 1.114 112 I CB 3.131 41.294 38.000 0.272 0.000 1.293 112 I HN 0.349 8.712 8.210 0.256 0.000 0.449 113 D N 3.085 123.549 120.400 0.107 0.000 2.619 113 D HA 0.383 5.070 4.640 0.077 0.000 0.241 113 D C -2.421 173.912 176.300 0.056 0.000 1.087 113 D CA -1.424 52.621 54.000 0.075 0.000 0.851 113 D CB 4.318 45.153 40.800 0.058 0.000 1.474 113 D HN -0.067 8.361 8.370 0.096 0.000 0.478 114 V N 4.449 124.391 119.914 0.047 0.000 2.266 114 V HA 0.293 4.645 4.120 0.025 -0.217 0.271 114 V C -0.722 175.385 176.094 0.021 0.000 1.032 114 V CA -1.215 61.104 62.300 0.031 0.000 0.806 114 V CB 0.930 32.773 31.823 0.034 0.000 1.052 114 V HN 0.409 8.627 8.190 0.048 0.000 0.449 115 E N 6.707 126.916 120.200 0.015 0.000 2.376 115 E HA -0.091 4.267 4.350 0.013 0.000 0.266 115 E C -0.404 176.200 176.600 0.007 0.000 1.009 115 E CA 0.514 56.920 56.400 0.011 0.000 0.902 115 E CB 1.250 30.955 29.700 0.008 0.000 0.972 115 E HN 0.354 8.624 8.360 0.015 0.099 0.439 116 A N 6.297 129.121 122.820 0.006 0.000 2.286 116 A HA 0.578 4.900 4.320 0.003 0.000 0.286 116 A C -1.443 176.142 177.584 0.002 0.000 1.097 116 A CA -2.444 49.595 52.037 0.004 0.000 0.821 116 A CB -0.045 18.958 19.000 0.005 0.000 1.076 116 A HN 0.216 8.371 8.150 0.008 0.000 0.490 117 P HA 0.129 4.548 4.420 -0.001 0.000 0.272 117 P C 0.450 177.750 177.300 -0.000 0.000 1.230 117 P CA -0.600 62.499 63.100 -0.001 0.000 0.788 117 P CB 0.543 32.242 31.700 -0.002 0.000 0.949 118 R N 0.000 120.500 120.500 -0.000 0.000 2.786 118 R HA 0.000 4.340 4.340 0.001 0.000 0.208 118 R CA 0.000 56.100 56.100 0.000 0.000 0.921 118 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 118 R HN 0.000 8.269 8.270 -0.001 0.000 0.535