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 2dbj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGWIL ASTTEGAPSV APLNVTVFLN ESSDNVDIRW MKPPTKQQDG DATA SEQUENCE ELVGYRISHV WQSAGISKEL LEEVGQNGSR ARISVQVHNA TCTVRIAAVT DATA SEQUENCE RGGVGPFSDP VKIFIPAHSG PSSG 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 4.024 3.960 0.107 0.000 0.244 1 G C 0.000 174.932 174.900 0.054 0.000 0.946 1 G CA 0.000 45.156 45.100 0.093 0.000 0.502 2 S N 7.383 123.104 115.700 0.035 0.000 2.411 2 S HA 0.091 4.576 4.470 0.026 0.000 0.304 2 S C 0.116 174.727 174.600 0.017 0.000 1.098 2 S CA -0.074 58.140 58.200 0.023 0.000 1.068 2 S CB 0.443 63.652 63.200 0.015 0.000 1.032 2 S HN 0.249 8.576 8.310 0.030 0.000 0.511 3 S N 3.117 118.829 115.700 0.019 0.000 3.549 3 S HA -0.240 4.240 4.470 0.017 0.000 0.366 3 S C -0.502 174.106 174.600 0.014 0.000 1.012 3 S CA 0.842 59.051 58.200 0.015 0.000 1.141 3 S CB -0.900 62.306 63.200 0.010 0.000 0.910 3 S HN 0.641 8.965 8.310 0.022 0.000 0.471 4 G N -0.097 108.715 108.800 0.021 0.000 2.570 4 G HA2 0.076 4.043 3.960 0.013 0.000 0.213 4 G HA3 0.076 4.043 3.960 0.013 0.000 0.213 4 G C -1.345 173.574 174.900 0.032 0.000 1.391 4 G CA 0.143 45.254 45.100 0.019 0.000 0.533 4 G HN -0.474 7.827 8.290 0.028 0.007 1.072 5 S N 0.836 116.566 115.700 0.051 0.000 3.427 5 S HA -0.233 4.299 4.470 0.103 0.000 0.373 5 S C -0.796 173.846 174.600 0.071 0.000 0.973 5 S CA -0.053 58.191 58.200 0.072 0.000 1.218 5 S CB 0.032 63.265 63.200 0.056 0.000 0.912 5 S HN -0.139 8.202 8.310 0.053 0.000 0.483 6 S N 0.759 116.498 115.700 0.065 0.000 2.713 6 S HA 0.112 4.610 4.470 0.047 0.000 0.277 6 S C 1.084 175.739 174.600 0.092 0.000 1.168 6 S CA -0.248 57.983 58.200 0.052 0.000 0.994 6 S CB 1.156 64.364 63.200 0.012 0.000 1.054 6 S HN -0.437 7.907 8.310 0.058 0.000 0.555 7 G N 0.513 109.358 108.800 0.074 0.000 2.785 7 G HA2 -0.192 3.850 3.960 0.137 0.000 0.256 7 G HA3 -0.192 3.816 3.960 0.080 0.000 0.256 7 G C -2.006 172.999 174.900 0.175 0.000 1.248 7 G CA -0.098 45.070 45.100 0.114 0.000 0.914 7 G HN 0.277 8.595 8.290 0.045 0.000 0.580 8 W N 0.067 121.368 121.300 0.002 0.000 2.728 8 W HA 0.172 4.833 4.660 0.001 0.000 0.324 8 W C -1.228 175.292 176.519 0.001 0.000 1.012 8 W CA -1.100 56.246 57.345 0.001 0.000 1.279 8 W CB 1.776 31.237 29.460 0.001 0.000 1.289 8 W HN -0.035 8.295 8.180 0.251 0.000 0.418 9 I N 5.968 126.561 120.570 0.039 0.000 3.209 9 I HA -0.299 3.912 4.170 0.069 0.000 0.288 9 I C -0.307 175.937 176.117 0.211 0.000 1.182 9 I CA 0.780 62.124 61.300 0.074 0.000 1.472 9 I CB -1.491 36.491 38.000 -0.030 0.000 1.515 9 I HN 0.202 8.299 8.210 -0.189 0.000 0.646 10 L N 6.238 127.580 121.223 0.200 0.000 2.482 10 L HA 0.049 4.526 4.340 0.229 0.000 0.242 10 L C 0.651 177.583 176.870 0.104 0.000 1.210 10 L CA -0.417 54.524 54.840 0.168 0.000 0.819 10 L CB 0.615 42.740 42.059 0.110 0.000 1.203 10 L HN -0.373 7.953 8.230 0.160 0.000 0.495 11 A N -0.925 121.941 122.820 0.077 0.000 2.603 11 A HA -0.121 4.232 4.320 0.055 0.000 0.235 11 A C -0.683 176.926 177.584 0.041 0.000 1.035 11 A CA 1.456 53.525 52.037 0.052 0.000 0.755 11 A CB 0.100 19.121 19.000 0.036 0.000 0.954 11 A HN -0.139 8.055 8.150 0.072 0.000 0.511 12 S N 1.208 116.928 115.700 0.034 0.000 2.599 12 S HA 0.252 4.736 4.470 0.024 0.000 0.294 12 S C -0.524 174.087 174.600 0.018 0.000 1.094 12 S CA -1.422 56.793 58.200 0.025 0.000 0.931 12 S CB 1.389 64.603 63.200 0.023 0.000 1.093 12 S HN -0.222 8.108 8.310 0.034 0.000 0.488 13 T N 1.412 115.974 114.554 0.013 0.000 2.849 13 T HA 0.288 4.644 4.350 0.009 0.000 0.284 13 T C -0.074 174.630 174.700 0.008 0.000 1.004 13 T CA -0.018 62.087 62.100 0.009 0.000 1.021 13 T CB 0.632 69.503 68.868 0.005 0.000 1.013 13 T HN 0.141 8.389 8.240 0.013 0.000 0.527 14 T N -0.653 113.904 114.554 0.006 0.000 2.958 14 T HA 0.067 4.420 4.350 0.005 0.000 0.256 14 T C -1.171 173.531 174.700 0.003 0.000 0.983 14 T CA 0.532 62.635 62.100 0.005 0.000 0.924 14 T CB 0.665 69.536 68.868 0.005 0.000 1.136 14 T HN 0.556 8.799 8.240 0.005 0.000 0.506 15 E N -0.886 119.315 120.200 0.002 0.000 2.389 15 E HA 0.173 4.523 4.350 0.000 0.000 0.281 15 E C -1.615 174.984 176.600 -0.002 0.000 1.072 15 E CA 0.304 56.704 56.400 -0.000 0.000 0.845 15 E CB 1.064 30.764 29.700 0.000 0.000 1.239 15 E HN -0.477 7.884 8.360 0.002 0.000 0.434 16 G N 1.696 110.493 108.800 -0.005 0.000 2.881 16 G HA2 -0.109 3.846 3.960 -0.008 0.000 0.597 16 G HA3 -0.109 3.846 3.960 -0.008 0.000 0.597 16 G C -1.976 172.917 174.900 -0.012 0.000 1.188 16 G CA -0.089 45.006 45.100 -0.008 0.000 1.218 16 G HN 0.133 8.421 8.290 -0.004 0.000 0.544 17 A N 3.298 126.109 122.820 -0.016 0.000 2.594 17 A HA 0.509 4.811 4.320 -0.029 0.000 0.296 17 A C -2.894 174.674 177.584 -0.027 0.000 1.056 17 A CA -0.922 51.101 52.037 -0.023 0.000 0.693 17 A CB 2.563 21.553 19.000 -0.018 0.000 1.278 17 A HN 0.017 8.159 8.150 -0.014 0.000 0.408 18 P HA 0.064 4.462 4.420 -0.037 0.000 0.266 18 P C -1.125 176.153 177.300 -0.037 0.000 1.419 18 P CA -0.119 62.954 63.100 -0.045 0.000 1.112 18 P CB -0.747 30.908 31.700 -0.074 0.000 1.438 19 S N 3.804 119.491 115.700 -0.021 0.000 3.033 19 S HA -0.059 4.404 4.470 -0.011 0.000 0.258 19 S C -1.112 173.483 174.600 -0.008 0.000 1.207 19 S CA 0.499 58.692 58.200 -0.011 0.000 1.248 19 S CB -0.750 62.447 63.200 -0.005 0.000 0.932 19 S HN -0.035 8.264 8.310 -0.018 0.000 0.472 20 V N -3.899 116.005 119.914 -0.016 0.000 3.178 20 V HA 0.348 4.469 4.120 0.002 0.000 0.302 20 V C -2.256 173.829 176.094 -0.015 0.000 1.262 20 V CA -2.721 59.576 62.300 -0.006 0.000 1.030 20 V CB 2.774 34.599 31.823 0.003 0.000 1.074 20 V HN -0.431 7.615 8.190 -0.029 0.126 0.438 21 A N 0.099 122.920 122.820 0.002 0.000 2.313 21 A HA 0.586 4.883 4.320 -0.037 0.000 0.323 21 A C -2.148 175.464 177.584 0.046 0.000 1.133 21 A CA -2.640 49.396 52.037 -0.002 0.000 0.847 21 A CB 0.605 19.605 19.000 0.000 0.000 1.308 21 A HN 0.145 8.303 8.150 0.013 0.000 0.475 22 P HA -0.011 4.610 4.420 0.232 -0.062 0.271 22 P C -1.392 175.993 177.300 0.141 0.000 1.218 22 P CA -0.387 62.817 63.100 0.172 0.000 0.780 22 P CB 0.577 32.386 31.700 0.182 0.000 0.901 23 L N 0.039 121.361 121.223 0.165 0.000 2.544 23 L HA 0.200 4.598 4.340 0.096 0.000 0.256 23 L C 0.867 177.820 176.870 0.138 0.000 1.097 23 L CA -1.166 53.747 54.840 0.121 0.000 0.812 23 L CB 0.565 42.679 42.059 0.092 0.000 1.440 23 L HN -0.495 7.855 8.230 0.200 0.000 0.496 24 N N -4.262 114.498 118.700 0.100 0.000 2.686 24 N HA -0.408 4.380 4.740 0.079 0.000 0.249 24 N C -1.012 174.580 175.510 0.135 0.000 1.082 24 N CA 1.085 54.193 53.050 0.096 0.000 0.725 24 N CB -0.994 37.535 38.487 0.071 0.000 1.009 24 N HN 0.357 8.785 8.380 0.080 0.000 0.545 25 V N -0.646 119.352 119.914 0.139 0.000 2.420 25 V HA -0.206 4.050 4.120 0.228 0.000 0.274 25 V C -0.056 176.115 176.094 0.130 0.000 1.003 25 V CA 1.784 64.175 62.300 0.151 0.000 1.092 25 V CB -0.639 31.239 31.823 0.092 0.000 1.002 25 V HN -0.134 8.091 8.190 0.114 0.033 0.473 26 T N 7.320 121.979 114.554 0.174 0.000 2.886 26 T HA 0.387 4.807 4.350 0.116 0.000 0.292 26 T C -1.743 173.087 174.700 0.217 0.000 1.012 26 T CA -1.444 60.766 62.100 0.183 0.000 0.982 26 T CB 2.941 71.969 68.868 0.267 0.000 1.018 26 T HN 0.336 8.709 8.240 0.221 0.000 0.451 27 V N 4.086 124.085 119.914 0.142 0.000 2.482 27 V HA 0.565 4.986 4.120 0.212 -0.174 0.295 27 V C -1.180 174.958 176.094 0.073 0.000 1.026 27 V CA -0.532 61.848 62.300 0.134 0.000 0.856 27 V CB 2.344 34.185 31.823 0.031 0.000 1.001 27 V HN 0.200 8.416 8.190 0.043 0.000 0.424 28 F N 8.199 128.159 119.950 0.016 0.000 2.443 28 F HA 0.258 4.796 4.527 0.019 0.000 0.335 28 F C -1.590 174.218 175.800 0.013 0.000 1.104 28 F CA -1.028 56.982 58.000 0.016 0.000 1.013 28 F CB 3.427 42.437 39.000 0.017 0.000 1.136 28 F HN 0.487 9.034 8.300 0.412 0.000 0.470 29 L N 3.633 124.933 121.223 0.128 0.000 2.318 29 L HA 0.277 4.673 4.340 0.093 0.000 0.277 29 L C -1.587 175.351 176.870 0.113 0.000 1.008 29 L CA -0.974 53.921 54.840 0.092 0.000 0.846 29 L CB 1.163 43.243 42.059 0.035 0.000 1.220 29 L HN 0.214 8.479 8.230 0.058 0.000 0.423 30 N N 7.171 125.940 118.700 0.116 0.000 2.475 30 N HA -0.003 4.807 4.740 0.116 0.000 0.267 30 N C 0.034 175.597 175.510 0.088 0.000 1.169 30 N CA 0.782 53.894 53.050 0.103 0.000 0.947 30 N CB 0.732 39.271 38.487 0.086 0.000 1.061 30 N HN -0.288 8.159 8.380 0.112 0.000 0.466 31 E N 2.710 122.960 120.200 0.084 0.000 2.170 31 E HA -0.141 4.256 4.350 0.077 0.000 0.191 31 E C 0.637 177.277 176.600 0.067 0.000 0.981 31 E CA 1.944 58.389 56.400 0.076 0.000 0.830 31 E CB 0.298 30.045 29.700 0.077 0.000 0.775 31 E HN 0.498 8.910 8.360 0.087 0.000 0.470 32 S N -2.748 112.989 115.700 0.062 0.000 2.446 32 S HA -0.101 4.398 4.470 0.048 0.000 0.225 32 S C -0.435 174.198 174.600 0.054 0.000 1.016 32 S CA 1.084 59.315 58.200 0.052 0.000 0.943 32 S CB 0.474 63.701 63.200 0.044 0.000 0.786 32 S HN 0.057 8.406 8.310 0.065 0.000 0.508 33 S N 1.342 117.078 115.700 0.060 0.000 2.472 33 S HA 0.147 4.651 4.470 0.056 0.000 0.303 33 S C -0.491 174.154 174.600 0.076 0.000 1.099 33 S CA -0.849 57.387 58.200 0.060 0.000 1.077 33 S CB 2.228 65.457 63.200 0.050 0.000 1.031 33 S HN -0.563 7.786 8.310 0.064 0.000 0.487 34 D N 3.895 124.343 120.400 0.080 0.000 3.008 34 D HA -0.081 4.629 4.640 0.117 0.000 0.242 34 D C -1.232 175.108 176.300 0.066 0.000 1.222 34 D CA -0.739 53.316 54.000 0.092 0.000 0.883 34 D CB -1.772 39.090 40.800 0.104 0.000 1.110 34 D HN 0.551 8.963 8.370 0.071 0.000 0.455 35 N N -2.334 116.407 118.700 0.067 0.000 2.284 35 N HA 0.506 5.488 4.740 0.059 -0.206 0.289 35 N C -1.964 173.587 175.510 0.067 0.000 1.179 35 N CA -0.912 52.174 53.050 0.060 0.000 0.774 35 N CB 3.673 42.188 38.487 0.046 0.000 1.548 35 N HN -0.368 7.945 8.380 0.072 0.109 0.473 36 V N -0.206 119.743 119.914 0.058 0.000 2.378 36 V HA 0.347 4.634 4.120 0.078 -0.119 0.288 36 V C -1.164 174.969 176.094 0.064 0.000 1.016 36 V CA -1.443 60.891 62.300 0.058 0.000 0.840 36 V CB 1.291 33.125 31.823 0.018 0.000 0.994 36 V HN 0.033 8.252 8.190 0.047 0.000 0.431 37 D N 7.714 128.174 120.400 0.101 0.000 2.348 37 D HA 0.151 4.829 4.640 0.062 0.000 0.253 37 D C -1.069 175.316 176.300 0.141 0.000 1.161 37 D CA 0.485 54.542 54.000 0.095 0.000 0.876 37 D CB 1.581 42.420 40.800 0.065 0.000 1.160 37 D HN -0.017 8.431 8.370 0.130 0.000 0.459 38 I N 4.823 125.479 120.570 0.143 0.000 2.439 38 I HA 0.394 4.852 4.170 0.234 -0.148 0.285 38 I C -1.972 174.310 176.117 0.276 0.000 1.021 38 I CA -1.261 60.187 61.300 0.247 0.000 1.091 38 I CB 2.397 40.566 38.000 0.282 0.000 1.242 38 I HN -0.118 8.158 8.210 0.110 0.000 0.439 39 R N 7.313 127.961 120.500 0.246 0.000 2.532 39 R HA 0.423 4.583 4.340 -0.301 0.000 0.297 39 R C -2.530 173.879 176.300 0.182 0.000 0.984 39 R CA -1.626 54.483 56.100 0.016 0.000 0.884 39 R CB 3.974 34.225 30.300 -0.082 0.000 1.182 39 R HN 0.048 8.479 8.270 0.268 0.000 0.442 40 W N 0.673 121.911 121.300 -0.104 0.000 3.165 40 W HA 0.769 5.669 4.660 -0.043 -0.266 0.351 40 W C -2.325 174.140 176.519 -0.090 0.000 1.164 40 W CA -2.702 54.587 57.345 -0.093 0.000 1.074 40 W CB 2.465 31.846 29.460 -0.132 0.000 1.499 40 W HN 0.011 7.656 8.180 -0.893 0.000 0.600 41 M N -0.761 118.940 119.600 0.168 0.000 2.664 41 M HA 0.356 4.801 4.480 -0.059 0.000 0.314 41 M C -0.998 175.446 176.300 0.240 0.000 1.200 41 M CA -2.136 53.213 55.300 0.081 0.000 0.916 41 M CB 4.652 37.297 32.600 0.074 0.000 1.717 41 M HN 0.610 9.005 8.290 0.319 0.087 0.470 42 K N 1.740 122.254 120.400 0.190 0.000 2.298 42 K HA 0.161 4.762 4.320 0.469 0.000 0.280 42 K C -1.266 175.441 176.600 0.178 0.000 1.032 42 K CA -1.903 54.546 56.287 0.269 0.000 0.958 42 K CB 0.381 32.996 32.500 0.191 0.000 0.978 42 K HN 0.160 8.468 8.250 0.097 0.000 0.472 43 P HA 0.236 4.713 4.420 0.094 0.000 0.272 43 P C -1.849 175.486 177.300 0.058 0.000 1.240 43 P CA -1.437 61.721 63.100 0.096 0.000 0.791 43 P CB -0.601 31.140 31.700 0.070 0.000 0.978 44 P HA -0.019 4.418 4.420 0.028 0.000 0.244 44 P C -1.114 176.196 177.300 0.016 0.000 1.211 44 P CA 0.427 63.543 63.100 0.027 0.000 0.760 44 P CB 0.056 31.770 31.700 0.023 0.000 0.961 45 T N -1.385 113.176 114.554 0.011 0.000 3.213 45 T HA -0.203 4.145 4.350 -0.003 0.000 0.235 45 T C -0.557 174.141 174.700 -0.003 0.000 0.979 45 T CA 0.753 62.852 62.100 -0.003 0.000 1.308 45 T CB -1.280 67.577 68.868 -0.019 0.000 1.040 45 T HN -0.237 7.894 8.240 0.018 0.120 0.664 46 K N 3.278 123.679 120.400 0.000 0.000 2.517 46 K HA 0.368 4.686 4.320 -0.003 0.000 0.210 46 K C -0.028 176.571 176.600 -0.001 0.000 1.166 46 K CA -0.810 55.477 56.287 0.000 0.000 1.030 46 K CB 0.775 33.278 32.500 0.005 0.000 0.974 46 K HN -0.085 8.152 8.250 0.002 0.014 0.585 47 Q N 1.067 120.866 119.800 -0.002 0.000 2.189 47 Q HA 0.100 4.440 4.340 -0.001 0.000 0.193 47 Q C 1.161 177.158 176.000 -0.004 0.000 1.034 47 Q CA -0.733 55.069 55.803 -0.002 0.000 1.062 47 Q CB 0.532 29.270 28.738 -0.001 0.000 1.118 47 Q HN -0.428 7.841 8.270 -0.002 0.000 0.569 48 Q N -0.078 119.720 119.800 -0.003 0.000 2.294 48 Q HA -0.432 3.906 4.340 -0.004 0.000 0.215 48 Q C 1.534 177.530 176.000 -0.007 0.000 1.000 48 Q CA 3.152 58.953 55.803 -0.004 0.000 0.916 48 Q CB -0.506 28.230 28.738 -0.003 0.000 0.932 48 Q HN 0.514 8.783 8.270 -0.002 0.000 0.420 49 D N -3.246 117.149 120.400 -0.008 0.000 2.268 49 D HA -0.322 4.311 4.640 -0.011 0.000 0.189 49 D C 0.913 177.204 176.300 -0.015 0.000 1.010 49 D CA 2.186 56.178 54.000 -0.012 0.000 0.862 49 D CB 0.051 40.842 40.800 -0.014 0.000 0.943 49 D HN 0.073 8.400 8.370 -0.006 0.039 0.451 50 G N -1.899 106.892 108.800 -0.015 0.000 2.249 50 G HA2 -0.117 3.835 3.960 -0.013 0.000 0.089 50 G HA3 -0.117 3.831 3.960 -0.019 0.000 0.089 50 G C -3.160 171.728 174.900 -0.019 0.000 1.206 50 G CA -0.502 44.588 45.100 -0.016 0.000 1.190 50 G HN 0.022 8.310 8.290 -0.013 -0.006 0.454 51 E N -1.420 118.764 120.200 -0.027 0.000 2.446 51 E HA 0.244 4.578 4.350 -0.027 0.000 0.276 51 E C -2.211 174.357 176.600 -0.053 0.000 0.969 51 E CA -1.502 54.880 56.400 -0.031 0.000 0.800 51 E CB 2.859 32.546 29.700 -0.021 0.000 1.341 51 E HN -0.180 8.162 8.360 -0.029 0.000 0.460 52 L N 1.579 122.763 121.223 -0.066 0.000 2.275 52 L HA 0.257 4.511 4.340 -0.144 0.000 0.288 52 L C -0.182 176.627 176.870 -0.102 0.000 1.046 52 L CA -0.245 54.520 54.840 -0.124 0.000 0.805 52 L CB 1.438 43.392 42.059 -0.175 0.000 1.193 52 L HN 0.260 8.462 8.230 -0.046 0.000 0.426 53 V N -0.116 119.730 119.914 -0.114 0.000 3.523 53 V HA 0.634 4.924 4.120 -0.035 -0.191 0.255 53 V C -0.527 175.533 176.094 -0.057 0.000 1.226 53 V CA -0.866 61.397 62.300 -0.063 0.000 1.092 53 V CB 2.285 34.083 31.823 -0.043 0.000 0.817 53 V HN 0.478 8.583 8.190 -0.141 0.000 0.458 54 G N -2.111 106.601 108.800 -0.145 0.000 2.430 54 G HA2 0.368 4.343 3.960 0.058 0.000 0.300 54 G HA3 0.368 4.332 3.960 0.007 0.000 0.300 54 G C -3.488 171.243 174.900 -0.282 0.000 1.330 54 G CA 0.907 45.960 45.100 -0.078 0.000 0.813 54 G HN -0.581 7.573 8.290 -0.227 0.000 0.487 55 Y N -3.286 117.032 120.300 0.031 0.000 2.686 55 Y HA 0.704 5.284 4.550 -0.105 -0.094 0.330 55 Y C -1.288 174.531 175.900 -0.135 0.000 1.082 55 Y CA -1.240 56.817 58.100 -0.072 0.000 1.158 55 Y CB 5.261 43.674 38.460 -0.078 0.000 1.333 55 Y HN 0.535 8.885 8.280 0.304 0.112 0.519 56 R N -0.085 120.361 120.500 -0.089 0.000 2.500 56 R HA 0.362 4.692 4.340 -0.017 0.000 0.299 56 R C -1.864 174.362 176.300 -0.123 0.000 1.038 56 R CA -1.040 54.980 56.100 -0.134 0.000 0.903 56 R CB 2.191 32.318 30.300 -0.288 0.000 1.177 56 R HN 0.789 8.885 8.270 -0.138 0.091 0.455 57 I N 7.235 127.816 120.570 0.018 0.000 2.377 57 I HA 0.631 5.034 4.170 0.038 -0.211 0.293 57 I C -1.746 174.510 176.117 0.233 0.000 0.987 57 I CA -1.021 60.321 61.300 0.071 0.000 1.185 57 I CB 2.466 40.452 38.000 -0.024 0.000 1.341 57 I HN -0.129 8.108 8.210 0.045 0.000 0.455 58 S N 6.045 121.898 115.700 0.256 0.000 2.733 58 S HA 0.418 4.939 4.470 0.086 0.000 0.307 58 S C -1.721 172.905 174.600 0.044 0.000 1.127 58 S CA -1.813 56.451 58.200 0.107 0.000 1.097 58 S CB 1.129 64.288 63.200 -0.069 0.000 1.003 58 S HN 0.763 9.122 8.310 0.260 0.107 0.477 59 H N 4.695 123.730 119.070 -0.059 0.000 2.638 59 H HA 0.640 5.300 4.556 -0.211 -0.230 0.317 59 H C -1.026 174.194 175.328 -0.181 0.000 1.006 59 H CA -2.724 53.224 56.048 -0.168 0.000 1.222 59 H CB 1.204 30.857 29.762 -0.181 0.000 1.419 59 H HN -0.328 7.852 8.280 -0.167 0.000 0.489 60 V N 2.890 122.648 119.914 -0.260 0.000 2.547 60 V HA 0.070 4.146 4.120 -0.073 0.000 0.299 60 V C -1.608 174.339 176.094 -0.245 0.000 1.040 60 V CA -0.961 61.234 62.300 -0.175 0.000 0.913 60 V CB 2.457 34.214 31.823 -0.111 0.000 0.992 60 V HN -0.452 7.602 8.190 -0.228 0.000 0.449 61 W N 5.268 126.540 121.300 -0.047 0.000 2.376 61 W HA 0.222 4.867 4.660 -0.025 0.000 0.312 61 W C -1.790 174.709 176.519 -0.033 0.000 1.060 61 W CA -1.431 55.894 57.345 -0.033 0.000 1.221 61 W CB 0.937 30.376 29.460 -0.035 0.000 1.281 61 W HN 0.588 8.888 8.180 0.359 0.096 0.456 62 Q N 4.516 124.399 119.800 0.139 0.000 2.357 62 Q HA 0.365 4.757 4.340 0.088 0.000 0.266 62 Q C -1.639 174.416 176.000 0.091 0.000 1.021 62 Q CA -0.627 55.228 55.803 0.086 0.000 0.784 62 Q CB 2.993 31.751 28.738 0.034 0.000 1.243 62 Q HN 0.206 8.531 8.270 0.093 0.000 0.465 63 S N 3.273 119.024 115.700 0.085 0.000 2.634 63 S HA 0.353 4.870 4.470 0.078 0.000 0.296 63 S C -1.001 173.631 174.600 0.054 0.000 1.104 63 S CA -2.408 55.836 58.200 0.074 0.000 0.920 63 S CB 2.297 65.543 63.200 0.077 0.000 1.111 63 S HN 0.710 8.973 8.310 0.080 0.095 0.493 64 A N 4.115 126.966 122.820 0.051 0.000 2.500 64 A HA -0.077 4.265 4.320 0.036 0.000 0.285 64 A C 0.478 178.082 177.584 0.034 0.000 1.183 64 A CA 0.716 52.777 52.037 0.040 0.000 0.851 64 A CB -1.501 17.524 19.000 0.042 0.000 1.091 64 A HN 0.755 8.941 8.150 0.059 0.000 0.521 65 G N 4.620 113.437 108.800 0.028 0.000 2.217 65 G HA2 -0.291 3.680 3.960 0.018 0.000 0.246 65 G HA3 -0.291 3.682 3.960 0.022 0.000 0.246 65 G C -1.058 173.854 174.900 0.021 0.000 0.990 65 G CA -0.212 44.901 45.100 0.022 0.000 0.627 65 G HN 0.367 8.673 8.290 0.027 0.000 0.522 66 I N 2.901 123.488 120.570 0.028 0.000 2.500 66 I HA 0.242 4.423 4.170 0.018 0.000 0.286 66 I C -2.066 174.075 176.117 0.039 0.000 1.063 66 I CA -1.761 59.554 61.300 0.026 0.000 1.062 66 I CB 1.681 39.694 38.000 0.022 0.000 1.223 66 I HN -0.409 7.611 8.210 0.034 0.211 0.435 67 S N 6.095 121.816 115.700 0.034 0.000 2.707 67 S HA 0.499 5.149 4.470 0.071 -0.138 0.312 67 S C -0.820 173.807 174.600 0.045 0.000 1.116 67 S CA -1.165 57.063 58.200 0.047 0.000 1.078 67 S CB 1.302 64.520 63.200 0.030 0.000 0.997 67 S HN 0.192 8.516 8.310 0.023 0.000 0.477 68 K N 4.470 124.919 120.400 0.081 0.000 2.281 68 K HA 0.347 4.687 4.320 0.034 0.000 0.242 68 K C -2.110 174.558 176.600 0.114 0.000 0.971 68 K CA -1.425 54.904 56.287 0.070 0.000 0.834 68 K CB 4.031 36.549 32.500 0.030 0.000 1.181 68 K HN 0.757 9.085 8.250 0.130 0.000 0.435 69 E N 1.640 121.877 120.200 0.062 0.000 2.256 69 E HA 0.174 4.550 4.350 0.043 0.000 0.268 69 E C -2.201 174.385 176.600 -0.023 0.000 0.877 69 E CA -1.137 55.276 56.400 0.021 0.000 0.757 69 E CB 1.871 31.555 29.700 -0.027 0.000 1.183 69 E HN 0.212 8.591 8.360 0.031 0.000 0.418 70 L N 4.241 125.381 121.223 -0.139 0.000 2.333 70 L HA 0.480 4.748 4.340 -0.120 0.000 0.263 70 L C -1.935 174.701 176.870 -0.390 0.000 1.014 70 L CA -1.352 53.315 54.840 -0.288 0.000 0.820 70 L CB 3.575 45.381 42.059 -0.422 0.000 1.352 70 L HN 0.282 8.404 8.230 -0.180 0.000 0.421 71 L N 0.642 121.764 121.223 -0.168 0.000 2.528 71 L HA 0.343 4.666 4.340 -0.028 0.000 0.267 71 L C -1.500 175.442 176.870 0.121 0.000 0.961 71 L CA -1.162 53.667 54.840 -0.017 0.000 0.866 71 L CB 2.360 44.423 42.059 0.007 0.000 1.248 71 L HN 0.004 8.189 8.230 -0.074 0.000 0.404 72 E N 5.369 125.699 120.200 0.216 0.000 2.248 72 E HA 0.204 4.667 4.350 0.188 0.000 0.272 72 E C -1.526 175.155 176.600 0.135 0.000 1.008 72 E CA -2.076 54.444 56.400 0.200 0.000 0.856 72 E CB 2.565 32.394 29.700 0.215 0.000 1.120 72 E HN -0.064 8.447 8.360 0.252 0.000 0.397 73 E N 2.336 122.606 120.200 0.117 0.000 2.182 73 E HA 0.254 4.662 4.350 0.097 0.000 0.258 73 E C -1.366 175.304 176.600 0.116 0.000 0.879 73 E CA -1.083 55.378 56.400 0.101 0.000 0.754 73 E CB 1.133 30.883 29.700 0.083 0.000 1.162 73 E HN 0.187 8.618 8.360 0.119 0.000 0.419 74 V N 0.173 120.172 119.914 0.141 0.000 2.735 74 V HA 0.408 4.627 4.120 0.165 0.000 0.310 74 V C -0.875 175.354 176.094 0.225 0.000 1.061 74 V CA -1.642 60.776 62.300 0.197 0.000 0.913 74 V CB 2.642 34.633 31.823 0.280 0.000 1.005 74 V HN -0.339 7.929 8.190 0.130 0.000 0.428 75 G N 1.417 110.339 108.800 0.204 0.000 2.557 75 G HA2 0.412 4.457 3.960 0.141 0.000 0.302 75 G HA3 0.412 4.446 3.960 0.124 0.000 0.302 75 G C -0.435 174.623 174.900 0.264 0.000 1.311 75 G CA -1.611 43.595 45.100 0.178 0.000 1.030 75 G HN -0.040 8.356 8.290 0.177 0.000 0.509 76 Q N -1.149 118.753 119.800 0.170 0.000 2.061 76 Q HA -0.351 4.168 4.340 0.298 0.000 0.204 76 Q C 1.188 177.308 176.000 0.200 0.000 0.984 76 Q CA 2.936 58.856 55.803 0.195 0.000 0.846 76 Q CB 0.042 28.824 28.738 0.074 0.000 0.902 76 Q HN 0.328 8.604 8.270 0.098 0.053 0.421 77 N N 0.028 118.799 118.700 0.118 0.000 2.671 77 N HA -0.144 4.632 4.740 0.059 0.000 0.274 77 N C -0.407 175.143 175.510 0.067 0.000 1.188 77 N CA 0.080 53.174 53.050 0.073 0.000 1.065 77 N CB -1.314 37.200 38.487 0.046 0.000 1.415 77 N HN -0.058 8.381 8.380 0.099 0.000 0.511 78 G N 0.961 109.789 108.800 0.047 0.000 4.213 78 G HA2 0.059 4.013 3.960 -0.010 0.000 0.206 78 G HA3 0.059 4.057 3.960 0.063 0.000 0.206 78 G C -1.293 173.507 174.900 -0.166 0.000 1.421 78 G CA 0.374 45.472 45.100 -0.004 0.000 0.997 78 G HN -0.229 8.066 8.290 0.049 0.024 0.456 79 S N 0.301 115.818 115.700 -0.306 0.000 3.419 79 S HA -0.437 3.272 4.470 -1.268 0.000 0.350 79 S C -1.312 172.716 174.600 -0.953 0.000 1.128 79 S CA 0.571 58.299 58.200 -0.786 0.000 0.999 79 S CB -0.475 62.439 63.200 -0.476 0.000 0.923 79 S HN 0.128 8.368 8.310 -0.117 0.000 0.522 80 R N -3.739 116.333 120.500 -0.712 0.000 2.633 80 R HA 0.435 4.617 4.340 -0.561 -0.178 0.255 80 R C -3.046 173.262 176.300 0.012 0.000 1.106 80 R CA -0.326 55.535 56.100 -0.399 0.000 0.959 80 R CB 2.982 33.143 30.300 -0.231 0.000 1.259 80 R HN -0.703 7.264 8.270 -0.439 0.040 0.453 81 A N 3.274 126.206 122.820 0.186 0.000 2.539 81 A HA 0.479 4.896 4.320 0.161 0.000 0.296 81 A C -3.135 174.522 177.584 0.121 0.000 1.073 81 A CA -0.674 51.494 52.037 0.219 0.000 0.700 81 A CB 3.904 23.101 19.000 0.329 0.000 1.296 81 A HN 0.345 8.594 8.150 0.166 0.000 0.405 82 R N -0.032 120.511 120.500 0.071 0.000 2.698 82 R HA 0.965 5.572 4.340 0.037 -0.244 0.275 82 R C -1.180 175.123 176.300 0.005 0.000 1.001 82 R CA -0.853 55.269 56.100 0.036 0.000 0.896 82 R CB 3.334 33.654 30.300 0.034 0.000 1.218 82 R HN 0.142 8.458 8.270 0.075 0.000 0.462 83 I N 3.748 124.307 120.570 -0.017 0.000 2.533 83 I HA 0.230 4.394 4.170 -0.010 0.000 0.290 83 I C -0.870 175.276 176.117 0.047 0.000 1.056 83 I CA -1.005 60.276 61.300 -0.031 0.000 1.057 83 I CB 3.424 41.289 38.000 -0.225 0.000 1.240 83 I HN -0.133 8.077 8.210 -0.001 0.000 0.423 84 S N 5.676 121.411 115.700 0.058 0.000 2.416 84 S HA 0.160 4.854 4.470 0.040 -0.200 0.287 84 S C 0.302 174.903 174.600 0.001 0.000 1.139 84 S CA -0.860 57.362 58.200 0.036 0.000 1.058 84 S CB 0.195 63.405 63.200 0.016 0.000 0.967 84 S HN 0.204 8.550 8.310 0.059 0.000 0.495 85 V N 7.740 127.649 119.914 -0.009 0.000 2.810 85 V HA -0.304 3.852 4.120 0.060 0.000 0.290 85 V C 0.212 175.983 176.094 -0.539 0.000 1.029 85 V CA 1.531 63.711 62.300 -0.201 0.000 1.219 85 V CB 0.060 31.699 31.823 -0.306 0.000 0.829 85 V HN -0.066 8.041 8.190 0.033 0.103 0.457 86 Q N 3.592 122.755 119.800 -1.062 0.000 2.302 86 Q HA -0.006 4.015 4.340 -0.531 0.000 0.202 86 Q C -0.421 174.999 176.000 -0.965 0.000 0.936 86 Q CA 1.202 56.428 55.803 -0.962 0.000 0.886 86 Q CB 0.839 28.954 28.738 -1.039 0.000 0.986 86 Q HN 0.312 7.610 8.270 -1.619 0.000 0.487 87 V N -2.243 116.886 119.914 -1.309 0.000 2.932 87 V HA 0.156 4.033 4.120 -0.407 0.000 0.307 87 V C -1.603 174.223 176.094 -0.447 0.000 1.147 87 V CA -1.156 60.770 62.300 -0.623 0.000 0.951 87 V CB 3.096 34.718 31.823 -0.335 0.000 1.031 87 V HN -0.626 6.301 8.190 -2.104 0.000 0.426 88 H N 4.334 123.308 119.070 -0.161 0.000 2.533 88 H HA 0.123 4.606 4.556 -0.122 0.000 0.343 88 H C -0.451 174.818 175.328 -0.098 0.000 1.160 88 H CA -0.353 55.596 56.048 -0.165 0.000 1.218 88 H CB 2.585 32.130 29.762 -0.361 0.000 1.566 88 H HN 0.053 8.296 8.280 -0.061 0.000 0.522 89 N N -0.841 117.850 118.700 -0.015 0.000 2.754 89 N HA -0.433 4.352 4.740 -0.135 -0.126 0.248 89 N C -2.082 173.441 175.510 0.022 0.000 1.093 89 N CA 1.269 54.301 53.050 -0.029 0.000 0.699 89 N CB -0.960 37.556 38.487 0.049 0.000 1.016 89 N HN 0.085 8.328 8.380 -0.072 0.095 0.552 90 A N -4.825 118.003 122.820 0.012 0.000 2.527 90 A HA 0.290 4.663 4.320 0.089 0.000 0.293 90 A C -1.769 175.851 177.584 0.060 0.000 1.117 90 A CA -1.076 51.012 52.037 0.085 0.000 0.723 90 A CB 3.395 22.493 19.000 0.163 0.000 1.313 90 A HN -0.915 7.198 8.150 -0.043 0.012 0.411 91 T N -0.825 113.768 114.554 0.065 0.000 2.738 91 T HA 0.550 5.068 4.350 0.019 -0.157 0.298 91 T C -0.254 174.405 174.700 -0.068 0.000 0.962 91 T CA -1.641 60.471 62.100 0.019 0.000 0.972 91 T CB -0.658 68.236 68.868 0.042 0.000 0.928 91 T HN 0.071 8.359 8.240 0.079 0.000 0.474 92 C N 8.214 127.393 119.300 -0.202 0.000 2.341 92 C HA 0.774 5.228 4.460 -0.358 -0.209 0.338 92 C C -1.329 173.484 174.990 -0.294 0.000 1.257 92 C CA -2.567 56.202 59.018 -0.415 0.000 1.883 92 C CB 2.233 29.381 27.740 -0.987 0.000 2.334 92 C HN 0.318 8.437 8.230 -0.185 0.000 0.524 93 T N 10.783 125.186 114.554 -0.253 0.000 2.756 93 T HA 0.569 5.088 4.350 -0.140 -0.253 0.290 93 T C -0.613 173.996 174.700 -0.152 0.000 0.985 93 T CA -0.421 61.579 62.100 -0.165 0.000 0.955 93 T CB 0.786 69.581 68.868 -0.122 0.000 0.930 93 T HN 0.090 8.164 8.240 -0.277 0.000 0.451 94 V N 7.479 127.323 119.914 -0.117 0.000 2.644 94 V HA 0.108 4.313 4.120 -0.049 -0.115 0.295 94 V C -1.124 174.955 176.094 -0.025 0.000 1.053 94 V CA -0.279 61.980 62.300 -0.068 0.000 0.987 94 V CB 1.283 33.064 31.823 -0.071 0.000 1.006 94 V HN 0.631 8.752 8.190 -0.115 0.000 0.472 95 R N 3.635 124.151 120.500 0.026 0.000 2.522 95 R HA 0.338 4.720 4.340 0.070 0.000 0.273 95 R C -1.750 174.666 176.300 0.193 0.000 1.133 95 R CA -0.544 55.626 56.100 0.118 0.000 0.969 95 R CB 3.754 34.133 30.300 0.131 0.000 1.235 95 R HN -0.275 8.018 8.270 0.037 0.000 0.433 96 I N 1.840 122.426 120.570 0.026 0.000 2.603 96 I HA 0.978 5.246 4.170 -0.201 -0.219 0.300 96 I C -1.784 174.146 176.117 -0.311 0.000 1.017 96 I CA -2.076 59.090 61.300 -0.224 0.000 1.098 96 I CB 4.021 41.701 38.000 -0.535 0.000 1.279 96 I HN 0.062 8.280 8.210 0.013 0.000 0.437 97 A N 3.318 125.833 122.820 -0.508 0.000 2.556 97 A HA 0.527 4.643 4.320 -0.340 0.000 0.294 97 A C -2.587 174.821 177.584 -0.293 0.000 1.091 97 A CA -1.716 50.005 52.037 -0.527 0.000 0.704 97 A CB 4.211 22.536 19.000 -1.125 0.000 1.300 97 A HN 0.648 8.406 8.150 -0.481 0.104 0.406 98 A N -0.064 122.624 122.820 -0.221 0.000 2.331 98 A HA 0.282 4.400 4.320 -0.337 0.000 0.283 98 A C -1.871 175.558 177.584 -0.259 0.000 1.142 98 A CA -0.909 50.982 52.037 -0.244 0.000 0.812 98 A CB 1.249 20.147 19.000 -0.169 0.000 1.074 98 A HN 0.571 8.596 8.150 -0.209 0.000 0.497 99 V N 3.519 123.254 119.914 -0.299 0.000 2.540 99 V HA 0.795 4.948 4.120 -0.161 -0.129 0.302 99 V C -0.199 175.791 176.094 -0.173 0.000 1.035 99 V CA -1.813 60.369 62.300 -0.196 0.000 0.873 99 V CB 3.373 35.108 31.823 -0.147 0.000 0.992 99 V HN 0.718 8.638 8.190 -0.451 0.000 0.428 100 T N 3.778 118.264 114.554 -0.113 0.000 2.773 100 T HA 0.549 4.840 4.350 -0.097 0.000 0.278 100 T C -0.383 174.285 174.700 -0.055 0.000 1.011 100 T CA -2.571 59.478 62.100 -0.086 0.000 1.014 100 T CB 2.610 71.435 68.868 -0.073 0.000 1.293 100 T HN 0.474 8.656 8.240 -0.098 0.000 0.554 101 R N -0.467 120.009 120.500 -0.040 0.000 2.339 101 R HA -0.059 4.267 4.340 -0.023 0.000 0.199 101 R C 0.657 176.945 176.300 -0.020 0.000 1.018 101 R CA 1.343 57.428 56.100 -0.025 0.000 1.036 101 R CB 0.047 30.335 30.300 -0.019 0.000 0.899 101 R HN 0.568 8.812 8.270 -0.042 0.000 0.473 102 G N -2.637 106.148 108.800 -0.025 0.000 2.662 102 G HA2 0.287 4.240 3.960 -0.012 0.000 0.207 102 G HA3 0.287 4.359 3.960 -0.019 -0.123 0.207 102 G C -0.934 173.956 174.900 -0.017 0.000 1.154 102 G CA -0.466 44.623 45.100 -0.018 0.000 0.837 102 G HN -0.435 7.738 8.290 -0.034 0.097 0.580 103 G N -1.827 106.956 108.800 -0.027 0.000 2.578 103 G HA2 0.184 4.134 3.960 -0.017 0.000 0.302 103 G HA3 0.184 4.133 3.960 -0.018 0.000 0.302 103 G C -3.150 171.723 174.900 -0.044 0.000 1.243 103 G CA -0.365 44.720 45.100 -0.025 0.000 0.843 103 G HN -0.838 7.430 8.290 -0.037 0.000 0.486 104 V N 1.504 121.394 119.914 -0.040 0.000 2.384 104 V HA 0.513 4.567 4.120 -0.109 0.000 0.287 104 V C 0.259 176.304 176.094 -0.082 0.000 1.020 104 V CA -2.051 60.203 62.300 -0.077 0.000 0.850 104 V CB 2.314 34.103 31.823 -0.057 0.000 0.987 104 V HN 0.156 8.334 8.190 -0.019 0.000 0.436 105 G N 8.729 117.453 108.800 -0.127 0.000 2.684 105 G HA2 0.112 4.054 3.960 -0.057 0.000 0.255 105 G HA3 0.112 4.123 3.960 -0.109 -0.116 0.255 105 G C -2.200 172.632 174.900 -0.114 0.000 1.219 105 G CA -1.203 43.836 45.100 -0.102 0.000 0.901 105 G HN 0.429 8.626 8.290 -0.155 0.000 0.548 106 P HA -0.044 4.461 4.420 0.141 0.000 0.271 106 P C -1.084 176.222 177.300 0.010 0.000 1.216 106 P CA -0.234 62.893 63.100 0.045 0.000 0.771 106 P CB 0.745 32.474 31.700 0.049 0.000 0.864 107 F N 1.648 121.581 119.950 -0.027 0.000 2.496 107 F HA -0.113 4.525 4.527 -0.045 -0.139 0.344 107 F C 1.542 177.323 175.800 -0.032 0.000 1.155 107 F CA 0.780 58.758 58.000 -0.038 0.000 1.302 107 F CB 0.578 39.551 39.000 -0.044 0.000 1.159 107 F HN -0.123 8.531 8.300 0.591 0.000 0.595 108 S N 1.862 117.630 115.700 0.113 0.000 2.633 108 S HA -0.024 4.476 4.470 0.049 0.000 0.257 108 S C -0.631 174.010 174.600 0.068 0.000 1.265 108 S CA -0.036 58.201 58.200 0.062 0.000 0.980 108 S CB 1.113 64.327 63.200 0.024 0.000 1.017 108 S HN 0.781 9.028 8.310 0.078 0.110 0.577 109 D N -1.134 119.290 120.400 0.039 0.000 2.488 109 D HA -0.068 4.586 4.640 0.024 0.000 0.238 109 D C -1.411 174.897 176.300 0.015 0.000 1.138 109 D CA -0.712 53.303 54.000 0.024 0.000 0.873 109 D CB 0.851 41.660 40.800 0.016 0.000 1.183 109 D HN 0.195 8.585 8.370 0.034 0.000 0.458 110 P HA 0.005 4.556 4.420 -0.022 -0.144 0.271 110 P C -1.295 175.989 177.300 -0.027 0.000 1.233 110 P CA -0.508 62.579 63.100 -0.021 0.000 0.764 110 P CB 0.670 32.350 31.700 -0.034 0.000 0.825 111 V N 6.287 126.179 119.914 -0.037 0.000 2.328 111 V HA 0.130 4.229 4.120 -0.036 0.000 0.278 111 V C -1.036 175.020 176.094 -0.063 0.000 1.021 111 V CA -1.442 60.832 62.300 -0.044 0.000 0.838 111 V CB 1.326 33.125 31.823 -0.041 0.000 0.999 111 V HN 0.340 8.506 8.190 -0.040 0.000 0.447 112 K N 9.363 129.733 120.400 -0.051 0.000 2.250 112 K HA 0.170 4.603 4.320 -0.073 -0.157 0.285 112 K C -0.856 175.723 176.600 -0.035 0.000 1.097 112 K CA -0.374 55.883 56.287 -0.049 0.000 0.913 112 K CB 0.006 32.490 32.500 -0.027 0.000 1.179 112 K HN 0.313 8.539 8.250 -0.040 0.000 0.462 113 I N 7.759 128.292 120.570 -0.062 0.000 2.392 113 I HA 0.161 4.333 4.170 0.003 0.000 0.295 113 I C -2.477 173.653 176.117 0.022 0.000 0.985 113 I CA -1.397 59.883 61.300 -0.034 0.000 1.221 113 I CB 3.298 41.241 38.000 -0.095 0.000 1.366 113 I HN 0.656 8.800 8.210 -0.111 0.000 0.467 114 F N 9.160 129.081 119.950 -0.048 0.000 2.404 114 F HA 0.222 4.742 4.527 -0.012 0.000 0.358 114 F C -1.432 174.377 175.800 0.016 0.000 1.120 114 F CA -1.823 56.168 58.000 -0.014 0.000 1.144 114 F CB 0.964 39.960 39.000 -0.008 0.000 1.133 114 F HN 0.032 8.462 8.300 0.217 0.000 0.495 115 I N 8.004 128.195 120.570 -0.631 0.000 2.308 115 I HA 0.300 4.263 4.170 -0.346 0.000 0.293 115 I C -2.234 173.365 176.117 -0.863 0.000 1.078 115 I CA -4.125 56.864 61.300 -0.517 0.000 1.292 115 I CB -0.128 37.801 38.000 -0.117 0.000 1.423 115 I HN 0.201 8.173 8.210 -0.396 0.000 0.493 116 P HA 0.068 4.179 4.420 -0.515 0.000 0.271 116 P C -1.372 175.856 177.300 -0.119 0.000 1.216 116 P CA -0.356 62.509 63.100 -0.392 0.000 0.771 116 P CB 0.314 31.997 31.700 -0.028 0.000 0.864 117 A N 2.809 125.593 122.820 -0.060 0.000 2.475 117 A HA -0.195 4.064 4.320 -0.101 0.000 0.239 117 A C 1.050 178.534 177.584 -0.167 0.000 1.087 117 A CA 0.678 52.670 52.037 -0.075 0.000 0.779 117 A CB 0.888 19.904 19.000 0.027 0.000 1.036 117 A HN -0.098 8.049 8.150 -0.004 0.000 0.506 118 H N -0.024 118.883 119.070 -0.272 0.000 2.260 118 H HA -0.341 3.937 4.556 -0.462 0.000 0.288 118 H C -0.624 174.626 175.328 -0.129 0.000 1.094 118 H CA 2.641 58.508 56.048 -0.302 0.000 1.197 118 H CB 0.222 29.834 29.762 -0.250 0.000 1.346 118 H HN 0.333 8.382 8.280 -0.385 0.000 0.486 119 S N -3.118 112.624 115.700 0.070 0.000 2.533 119 S HA 0.099 4.591 4.470 0.038 0.000 0.271 119 S C -0.782 173.846 174.600 0.045 0.000 1.143 119 S CA -0.156 58.070 58.200 0.044 0.000 0.891 119 S CB 1.966 65.185 63.200 0.032 0.000 1.105 119 S HN -0.548 7.823 8.310 0.102 0.000 0.468 120 G N 2.112 110.940 108.800 0.046 0.000 3.298 120 G HA2 0.171 4.155 3.960 0.040 0.000 0.303 120 G HA3 0.171 4.166 3.960 0.058 0.000 0.303 120 G C -2.452 172.473 174.900 0.042 0.000 1.668 120 G CA -0.283 44.845 45.100 0.047 0.000 0.733 120 G HN 0.026 8.343 8.290 0.046 0.000 0.453 121 P HA 0.135 4.572 4.420 0.028 0.000 0.288 121 P C -0.405 176.909 177.300 0.024 0.000 1.291 121 P CA -0.462 62.654 63.100 0.026 0.000 0.766 121 P CB 1.128 32.840 31.700 0.020 0.000 1.242 122 S N -2.956 112.756 115.700 0.020 0.000 3.559 122 S HA -0.247 4.231 4.470 0.014 0.000 0.369 122 S C -0.059 174.552 174.600 0.019 0.000 0.987 122 S CA 1.018 59.228 58.200 0.017 0.000 1.187 122 S CB -0.484 62.725 63.200 0.015 0.000 0.914 122 S HN 0.204 8.525 8.310 0.018 0.000 0.480 123 S N -0.746 114.966 115.700 0.021 0.000 2.502 123 S HA 0.045 4.528 4.470 0.021 0.000 0.228 123 S C 0.432 175.040 174.600 0.013 0.000 1.061 123 S CA 0.829 59.042 58.200 0.021 0.000 0.935 123 S CB 1.114 64.332 63.200 0.031 0.000 0.809 123 S HN -0.212 8.110 8.310 0.022 0.001 0.510 124 G N 0.000 108.808 108.800 0.013 0.000 5.446 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 124 G CA 0.000 45.105 45.100 0.008 0.000 0.502 124 G HN 0.000 8.299 8.290 0.016 0.000 0.925