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 2rf6_1_A DATA FIRST_RESID 4 DATA SEQUENCE IRMDKKSLYK YLLLRSTGDM HKAKSPTIMT RVTNNVYLGN YKNAMDAPSS DATA SEQUENCE EVKFKYVLNL TMDKYTLPNS NINIIHIPLV DDTTTDISKY FDDVTAFLSK DATA SEQUENCE CDQRNEPVLV HSAAGVNRSG AMILAYLMSK NKESLPMLYF LYVYHSMRDL DATA SEQUENCE RGAFVENPSF KRQIIEKYVI 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 4 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 4 I C 0.000 176.103 176.117 -0.023 0.000 1.063 4 I CA 0.000 61.289 61.300 -0.019 0.000 1.566 4 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 5 R N 5.757 126.243 120.500 -0.024 0.000 2.817 5 R HA 0.709 5.050 4.340 0.001 0.000 0.268 5 R C -1.159 175.122 176.300 -0.032 0.000 1.027 5 R CA -0.835 55.248 56.100 -0.029 0.000 0.928 5 R CB 3.059 33.345 30.300 -0.023 0.000 1.228 5 R HN 0.758 9.028 8.270 -0.000 0.000 0.469 6 M N 1.328 120.903 119.600 -0.040 0.000 2.180 6 M HA 0.408 4.889 4.480 0.001 0.000 0.350 6 M C -1.176 175.102 176.300 -0.038 0.000 1.125 6 M CA -0.241 55.037 55.300 -0.038 0.000 1.031 6 M CB 1.553 34.123 32.600 -0.050 0.000 1.623 6 M HN 0.293 8.583 8.290 -0.000 0.000 0.451 7 D N 2.151 122.534 120.400 -0.029 0.000 2.621 7 D HA 0.412 5.052 4.640 0.001 0.000 0.255 7 D C -0.803 175.486 176.300 -0.019 0.000 1.122 7 D CA -0.018 53.962 54.000 -0.034 0.000 1.096 7 D CB 1.294 42.075 40.800 -0.032 0.000 1.282 7 D HN 0.746 9.116 8.370 -0.000 0.000 0.619 8 K N 0.657 121.042 120.400 -0.025 0.000 3.653 8 K HA -0.286 4.035 4.320 0.001 0.000 0.275 8 K C -0.282 176.325 176.600 0.012 0.000 0.962 8 K CA 1.141 57.419 56.287 -0.015 0.000 0.773 8 K CB -1.175 31.318 32.500 -0.011 0.000 1.463 8 K HN 0.779 9.029 8.250 -0.000 0.000 0.450 9 K N -3.162 117.256 120.400 0.030 0.000 3.500 9 K HA -0.258 4.063 4.320 0.001 0.000 0.313 9 K C 0.379 177.063 176.600 0.141 0.000 1.338 9 K CA 2.320 58.670 56.287 0.104 0.000 0.963 9 K CB -2.079 30.471 32.500 0.084 0.000 1.267 9 K HN 0.382 8.632 8.250 -0.000 0.000 0.448 10 S N 0.031 115.788 115.700 0.096 0.000 2.425 10 S HA 0.083 4.554 4.470 0.001 0.000 0.225 10 S C 1.574 176.266 174.600 0.153 0.000 1.024 10 S CA 0.558 58.817 58.200 0.099 0.000 0.951 10 S CB 0.041 63.272 63.200 0.052 0.000 0.796 10 S HN 0.188 8.498 8.310 -0.000 0.000 0.498 11 L N 0.597 121.907 121.223 0.146 0.000 2.141 11 L HA 0.084 4.424 4.340 0.001 0.000 0.209 11 L C 2.199 179.268 176.870 0.332 0.000 1.094 11 L CA 1.487 56.456 54.840 0.216 0.000 0.763 11 L CB -1.462 40.643 42.059 0.077 0.000 0.908 11 L HN 0.327 8.557 8.230 -0.000 0.000 0.437 12 Y N 0.543 120.905 120.300 0.102 0.000 2.220 12 Y HA -0.197 4.353 4.550 0.001 0.000 0.291 12 Y C 2.682 178.625 175.900 0.073 0.000 1.129 12 Y CA 1.741 59.890 58.100 0.080 0.000 1.161 12 Y CB -0.035 38.453 38.460 0.047 0.000 0.997 12 Y HN 0.131 8.411 8.280 -0.000 0.000 0.522 13 K N -1.062 119.401 120.400 0.105 0.000 2.057 13 K HA -0.240 4.081 4.320 0.001 0.000 0.206 13 K C 2.182 178.793 176.600 0.018 0.000 1.050 13 K CA 1.405 57.696 56.287 0.008 0.000 0.935 13 K CB -0.650 31.882 32.500 0.053 0.000 0.715 13 K HN 0.377 8.627 8.250 -0.000 0.000 0.439 14 Y N 1.493 121.788 120.300 -0.007 0.000 2.081 14 Y HA -0.295 4.256 4.550 0.001 0.000 0.280 14 Y C 1.744 177.610 175.900 -0.057 0.000 1.163 14 Y CA 1.598 59.690 58.100 -0.013 0.000 1.135 14 Y CB -0.579 37.903 38.460 0.037 0.000 0.970 14 Y HN 0.014 8.294 8.280 -0.000 0.000 0.498 15 L N 0.159 121.254 121.223 -0.214 0.000 2.012 15 L HA -0.236 4.105 4.340 0.001 0.000 0.210 15 L C 2.535 179.218 176.870 -0.312 0.000 1.073 15 L CA 1.783 56.444 54.840 -0.299 0.000 0.748 15 L CB -1.108 40.966 42.059 0.026 0.000 0.891 15 L HN 0.365 8.595 8.230 -0.000 0.000 0.431 16 L N -1.762 119.303 121.223 -0.263 0.000 2.156 16 L HA -0.189 4.151 4.340 0.001 0.000 0.208 16 L C 2.362 179.105 176.870 -0.212 0.000 1.095 16 L CA 0.694 55.388 54.840 -0.244 0.000 0.770 16 L CB -0.338 41.543 42.059 -0.297 0.000 0.914 16 L HN 0.271 8.501 8.230 -0.000 0.000 0.439 17 L N -0.931 120.161 121.223 -0.219 0.000 2.072 17 L HA -0.124 4.217 4.340 0.001 0.000 0.205 17 L C 2.848 179.561 176.870 -0.262 0.000 1.079 17 L CA 0.815 55.543 54.840 -0.187 0.000 0.752 17 L CB -0.429 41.552 42.059 -0.129 0.000 0.906 17 L HN 0.205 8.435 8.230 -0.000 0.000 0.436 18 R N -0.413 119.811 120.500 -0.461 0.000 2.120 18 R HA -0.081 4.260 4.340 0.001 0.000 0.234 18 R C 2.263 178.272 176.300 -0.485 0.000 1.123 18 R CA 1.153 56.865 56.100 -0.648 0.000 0.975 18 R CB -0.537 28.968 30.300 -1.325 0.000 0.866 18 R HN 0.267 8.537 8.270 -0.000 0.000 0.446 19 S N -0.010 115.483 115.700 -0.345 0.000 2.481 19 S HA -0.047 4.424 4.470 0.001 0.000 0.231 19 S C 1.374 175.931 174.600 -0.071 0.000 0.996 19 S CA 1.354 59.486 58.200 -0.113 0.000 0.942 19 S CB 0.152 63.308 63.200 -0.074 0.000 0.768 19 S HN 0.519 8.829 8.310 -0.000 0.000 0.520 20 T N -2.429 112.065 114.554 -0.100 0.000 3.174 20 T HA 0.560 4.910 4.350 0.001 0.000 0.269 20 T C 1.082 175.750 174.700 -0.053 0.000 1.017 20 T CA 0.404 62.466 62.100 -0.063 0.000 0.899 20 T CB 0.766 69.596 68.868 -0.064 0.000 1.077 20 T HN 0.367 8.607 8.240 -0.000 0.000 0.552 21 G N 1.252 110.016 108.800 -0.060 0.000 2.227 21 G HA2 -0.156 3.805 3.960 0.001 0.000 0.168 21 G HA3 -0.156 3.805 3.960 0.001 0.000 0.168 21 G C -0.102 174.771 174.900 -0.046 0.000 1.006 21 G CA -0.320 44.757 45.100 -0.039 0.000 0.684 21 G HN 0.442 8.732 8.290 -0.000 0.000 0.489 22 D N 1.357 121.709 120.400 -0.079 0.000 2.767 22 D HA 0.454 5.095 4.640 0.001 0.000 0.231 22 D C 0.652 176.916 176.300 -0.060 0.000 1.105 22 D CA 0.529 54.490 54.000 -0.065 0.000 1.024 22 D CB -0.345 40.404 40.800 -0.086 0.000 1.123 22 D HN 0.397 8.767 8.370 -0.000 0.000 0.470 23 M N 0.818 120.397 119.600 -0.035 0.000 2.321 23 M HA 0.216 4.697 4.480 0.001 0.000 0.315 23 M C -0.302 175.978 176.300 -0.035 0.000 1.052 23 M CA -1.124 54.146 55.300 -0.050 0.000 0.936 23 M CB 1.937 34.507 32.600 -0.049 0.000 1.639 23 M HN 0.161 8.451 8.290 -0.000 0.000 0.433 24 H N 1.601 120.698 119.070 0.046 0.000 2.871 24 H HA 0.261 4.817 4.556 0.001 0.000 0.355 24 H C -0.682 174.674 175.328 0.046 0.000 1.092 24 H CA -0.241 55.831 56.048 0.039 0.000 1.420 24 H CB 0.489 30.273 29.762 0.036 0.000 1.400 24 H HN 0.302 8.582 8.280 -0.000 0.000 0.604 25 K N 1.719 122.213 120.400 0.157 0.000 2.414 25 K HA 0.211 4.531 4.320 0.001 0.000 0.272 25 K C 0.236 176.970 176.600 0.223 0.000 0.993 25 K CA 0.239 56.593 56.287 0.113 0.000 0.964 25 K CB 0.560 33.116 32.500 0.094 0.000 0.925 25 K HN 0.879 9.129 8.250 -0.000 0.000 0.487 26 A N 3.589 126.480 122.820 0.117 0.000 2.566 26 A HA -0.050 4.270 4.320 0.001 0.000 0.245 26 A C 0.406 178.090 177.584 0.167 0.000 1.056 26 A CA 0.424 52.551 52.037 0.150 0.000 0.757 26 A CB -0.255 18.798 19.000 0.089 0.000 0.979 26 A HN 0.648 8.798 8.150 -0.000 0.000 0.508 27 K N 3.148 123.663 120.400 0.193 0.000 2.413 27 K HA 0.420 4.741 4.320 0.001 0.000 0.257 27 K C -0.721 175.931 176.600 0.087 0.000 0.946 27 K CA -0.368 55.981 56.287 0.103 0.000 0.823 27 K CB 1.210 33.735 32.500 0.043 0.000 1.109 27 K HN 0.421 8.671 8.250 -0.000 0.000 0.427 28 S N 5.538 121.280 115.700 0.070 0.000 2.784 28 S HA 0.018 4.488 4.470 0.001 0.000 0.322 28 S C -1.981 172.655 174.600 0.060 0.000 1.234 28 S CA -0.542 57.699 58.200 0.067 0.000 1.064 28 S CB -0.120 63.113 63.200 0.055 0.000 0.787 28 S HN 0.556 8.866 8.310 -0.000 0.000 0.506 29 P HA 0.173 4.593 4.420 -0.000 0.000 0.276 29 P C 0.611 177.948 177.300 0.062 0.000 1.230 29 P CA -0.353 62.786 63.100 0.065 0.000 0.776 29 P CB 1.160 32.912 31.700 0.088 0.000 0.888 30 T N 0.657 115.240 114.554 0.049 0.000 3.114 30 T HA 0.181 4.531 4.350 0.001 0.000 0.240 30 T C 1.145 175.874 174.700 0.048 0.000 0.983 30 T CA 0.017 62.144 62.100 0.045 0.000 1.151 30 T CB -0.436 68.451 68.868 0.031 0.000 0.974 30 T HN 0.449 8.689 8.240 -0.000 0.000 0.442 31 I N -0.395 120.204 120.570 0.048 0.000 2.664 31 I HA 0.541 4.711 4.170 0.001 0.000 0.308 31 I C 0.268 176.435 176.117 0.083 0.000 0.984 31 I CA -1.361 59.974 61.300 0.058 0.000 1.213 31 I CB 1.074 39.103 38.000 0.049 0.000 1.379 31 I HN 0.062 8.272 8.210 -0.000 0.000 0.501 32 M N 2.989 122.656 119.600 0.113 0.000 2.250 32 M HA 0.103 4.584 4.480 0.001 0.000 0.337 32 M C -0.341 176.064 176.300 0.174 0.000 1.161 32 M CA 0.919 56.326 55.300 0.179 0.000 1.088 32 M CB 0.492 33.246 32.600 0.257 0.000 1.639 32 M HN 0.702 8.992 8.290 -0.000 0.000 0.447 33 T N 4.083 118.739 114.554 0.169 0.000 2.786 33 T HA 0.334 4.684 4.350 0.001 0.000 0.283 33 T C -0.355 174.340 174.700 -0.009 0.000 0.992 33 T CA -0.688 61.452 62.100 0.067 0.000 0.954 33 T CB 0.994 69.870 68.868 0.013 0.000 0.934 33 T HN 0.580 8.820 8.240 -0.000 0.000 0.440 34 R N 3.030 123.423 120.500 -0.179 0.000 2.296 34 R HA 0.327 4.668 4.340 0.001 0.000 0.323 34 R C 1.182 177.301 176.300 -0.301 0.000 1.067 34 R CA -0.195 55.556 56.100 -0.581 0.000 0.946 34 R CB 0.258 30.213 30.300 -0.574 0.000 0.991 34 R HN 0.582 8.852 8.270 -0.000 0.000 0.448 35 V N 0.792 120.555 119.914 -0.252 0.000 2.922 35 V HA 0.176 4.296 4.120 0.001 0.000 0.242 35 V C 0.678 176.725 176.094 -0.079 0.000 1.094 35 V CA 1.277 63.509 62.300 -0.114 0.000 1.106 35 V CB 0.336 32.146 31.823 -0.021 0.000 0.799 35 V HN 0.827 9.017 8.190 -0.000 0.000 0.474 36 T N -3.311 111.204 114.554 -0.065 0.000 2.693 36 T HA 0.408 4.759 4.350 0.001 0.000 0.278 36 T C 0.651 175.316 174.700 -0.058 0.000 0.994 36 T CA 0.085 62.173 62.100 -0.019 0.000 1.033 36 T CB 1.127 70.052 68.868 0.094 0.000 1.342 36 T HN 0.100 8.340 8.240 -0.000 0.000 0.538 37 N N 1.214 119.913 118.700 -0.001 0.000 2.061 37 N HA -0.069 4.672 4.740 0.001 0.000 0.193 37 N C 1.237 176.774 175.510 0.044 0.000 1.030 37 N CA 1.593 54.646 53.050 0.006 0.000 0.856 37 N CB -0.466 38.037 38.487 0.027 0.000 1.023 37 N HN 0.600 8.980 8.380 -0.000 0.000 0.424 38 N N -0.677 118.080 118.700 0.095 0.000 2.171 38 N HA 0.099 4.840 4.740 0.001 0.000 0.212 38 N C -0.739 174.950 175.510 0.298 0.000 1.184 38 N CA 0.036 53.203 53.050 0.195 0.000 0.888 38 N CB 1.841 40.404 38.487 0.127 0.000 1.038 38 N HN -0.058 8.322 8.380 -0.000 0.000 0.517 39 V N 1.849 121.878 119.914 0.192 0.000 2.394 39 V HA 0.370 4.491 4.120 0.001 0.000 0.282 39 V C -0.754 175.448 176.094 0.179 0.000 1.031 39 V CA -0.452 61.989 62.300 0.234 0.000 0.881 39 V CB 0.600 32.516 31.823 0.155 0.000 0.982 39 V HN 0.058 8.248 8.190 -0.000 0.000 0.451 40 Y N 4.125 124.552 120.300 0.212 0.000 2.524 40 Y HA 0.734 5.285 4.550 0.001 0.000 0.344 40 Y C -0.337 175.666 175.900 0.172 0.000 1.012 40 Y CA -1.118 57.109 58.100 0.213 0.000 1.068 40 Y CB 2.230 40.891 38.460 0.335 0.000 1.249 40 Y HN 0.517 8.797 8.280 -0.000 0.000 0.468 41 L N 1.866 123.265 121.223 0.293 0.000 2.349 41 L HA 0.954 5.295 4.340 0.001 0.000 0.278 41 L C -0.482 176.515 176.870 0.212 0.000 0.996 41 L CA 0.091 55.069 54.840 0.229 0.000 0.825 41 L CB 1.224 43.399 42.059 0.193 0.000 1.243 41 L HN 0.729 8.960 8.230 -0.000 0.000 0.412 42 G N 3.228 112.150 108.800 0.204 0.000 2.749 42 G HA2 0.443 4.403 3.960 0.001 0.000 0.300 42 G HA3 0.443 4.403 3.960 0.001 0.000 0.300 42 G C -1.466 173.553 174.900 0.198 0.000 1.352 42 G CA -0.489 44.713 45.100 0.170 0.000 0.789 42 G HN 0.839 9.129 8.290 -0.000 0.000 0.509 43 N N -1.953 116.841 118.700 0.157 0.000 2.725 43 N HA 0.306 5.047 4.740 0.001 0.000 0.312 43 N C 0.747 176.354 175.510 0.162 0.000 1.295 43 N CA -0.935 52.234 53.050 0.197 0.000 0.914 43 N CB 0.589 39.169 38.487 0.154 0.000 1.177 43 N HN 0.421 8.801 8.380 -0.000 0.000 0.601 44 Y N -0.064 120.284 120.300 0.080 0.000 2.114 44 Y HA -0.144 4.406 4.550 0.001 0.000 0.284 44 Y C 2.528 178.328 175.900 -0.167 0.000 1.143 44 Y CA 2.442 60.523 58.100 -0.032 0.000 1.135 44 Y CB -0.193 38.276 38.460 0.015 0.000 0.980 44 Y HN 0.726 9.006 8.280 -0.000 0.000 0.499 45 K N 0.250 120.681 120.400 0.052 0.000 2.059 45 K HA -0.270 4.051 4.320 0.001 0.000 0.212 45 K C 1.774 178.294 176.600 -0.134 0.000 1.050 45 K CA 2.129 58.393 56.287 -0.039 0.000 0.927 45 K CB -0.296 32.213 32.500 0.015 0.000 0.714 45 K HN 0.288 8.538 8.250 -0.000 0.000 0.447 46 N N 0.331 118.967 118.700 -0.106 0.000 2.192 46 N HA -0.196 4.545 4.740 0.001 0.000 0.188 46 N C 1.578 176.936 175.510 -0.252 0.000 1.013 46 N CA 1.524 54.504 53.050 -0.117 0.000 0.863 46 N CB -0.428 38.034 38.487 -0.041 0.000 0.990 46 N HN 0.403 8.783 8.380 -0.000 0.000 0.430 47 A N 0.960 123.501 122.820 -0.464 0.000 1.898 47 A HA -0.004 4.316 4.320 0.001 0.000 0.214 47 A C 2.154 179.415 177.584 -0.538 0.000 1.183 47 A CA 0.940 52.586 52.037 -0.652 0.000 0.622 47 A CB -0.233 17.999 19.000 -1.279 0.000 0.824 47 A HN 0.049 8.199 8.150 -0.000 0.000 0.444 48 M N 0.528 119.789 119.600 -0.565 0.000 2.149 48 M HA -0.137 4.344 4.480 0.001 0.000 0.261 48 M C 0.786 176.956 176.300 -0.218 0.000 1.064 48 M CA 1.299 56.367 55.300 -0.387 0.000 1.102 48 M CB -1.433 30.984 32.600 -0.306 0.000 1.369 48 M HN 0.312 8.602 8.290 -0.000 0.000 0.408 49 D N -0.021 120.270 120.400 -0.182 0.000 2.355 49 D HA 0.153 4.794 4.640 0.001 0.000 0.218 49 D C 1.912 178.176 176.300 -0.061 0.000 1.004 49 D CA 0.654 54.597 54.000 -0.096 0.000 0.880 49 D CB -0.005 40.758 40.800 -0.062 0.000 0.911 49 D HN 0.277 8.647 8.370 -0.000 0.000 0.528 50 A N 1.790 124.548 122.820 -0.103 0.000 1.933 50 A HA -0.095 4.226 4.320 0.001 0.000 0.218 50 A C -0.146 177.474 177.584 0.061 0.000 1.175 50 A CA 0.998 53.014 52.037 -0.035 0.000 0.628 50 A CB -1.309 17.536 19.000 -0.259 0.000 0.814 50 A HN 0.162 8.312 8.150 -0.000 0.000 0.444 51 P HA -0.087 4.333 4.420 -0.000 0.000 0.216 51 P C 0.878 178.192 177.300 0.023 0.000 1.153 51 P CA 1.612 64.724 63.100 0.019 0.000 0.858 51 P CB 0.050 31.744 31.700 -0.009 0.000 0.789 52 S N -0.859 114.847 115.700 0.010 0.000 2.143 52 S HA 0.377 4.848 4.470 0.001 0.000 0.188 52 S C -0.129 174.475 174.600 0.006 0.000 1.431 52 S CA -0.527 57.675 58.200 0.003 0.000 1.253 52 S CB -0.826 62.370 63.200 -0.007 0.000 1.137 52 S HN 0.110 8.420 8.310 -0.000 0.000 0.457 53 S N 0.507 116.218 115.700 0.017 0.000 2.677 53 S HA 0.493 4.964 4.470 0.001 0.000 0.304 53 S C 0.705 175.280 174.600 -0.042 0.000 1.108 53 S CA -0.676 57.529 58.200 0.007 0.000 0.944 53 S CB 1.191 64.426 63.200 0.059 0.000 1.127 53 S HN 0.372 8.682 8.310 -0.000 0.000 0.511 54 E N -0.276 119.893 120.200 -0.051 0.000 2.333 54 E HA -0.036 4.314 4.350 0.001 0.000 0.200 54 E C -0.102 176.409 176.600 -0.148 0.000 1.010 54 E CA 0.829 57.185 56.400 -0.073 0.000 0.841 54 E CB -0.014 29.661 29.700 -0.041 0.000 0.757 54 E HN 0.442 8.802 8.360 -0.000 0.000 0.508 55 V N 1.607 121.354 119.914 -0.279 0.000 2.532 55 V HA 0.055 4.175 4.120 0.001 0.000 0.295 55 V C -0.078 175.721 176.094 -0.492 0.000 1.041 55 V CA -0.571 61.411 62.300 -0.529 0.000 0.926 55 V CB 1.624 32.748 31.823 -1.165 0.000 0.992 55 V HN 0.120 8.310 8.190 -0.000 0.000 0.457 56 K N 3.592 123.764 120.400 -0.380 0.000 2.502 56 K HA 0.377 4.698 4.320 0.001 0.000 0.244 56 K C -0.726 175.745 176.600 -0.214 0.000 1.249 56 K CA -0.045 56.109 56.287 -0.221 0.000 1.193 56 K CB -0.620 31.802 32.500 -0.131 0.000 1.674 56 K HN 0.246 8.496 8.250 -0.000 0.000 0.302 57 F N 1.659 121.553 119.950 -0.094 0.000 2.578 57 F HA 0.041 4.568 4.527 0.001 0.000 0.376 57 F C 1.682 177.436 175.800 -0.077 0.000 1.085 57 F CA 0.060 58.016 58.000 -0.073 0.000 1.260 57 F CB 0.889 39.846 39.000 -0.072 0.000 1.095 57 F HN 0.436 8.736 8.300 -0.000 0.000 0.573 58 K N 2.319 122.786 120.400 0.111 0.000 2.308 58 K HA 0.078 4.399 4.320 0.001 0.000 0.197 58 K C -0.779 175.660 176.600 -0.269 0.000 1.049 58 K CA 0.632 56.828 56.287 -0.151 0.000 0.991 58 K CB 0.367 32.704 32.500 -0.272 0.000 0.836 58 K HN 0.544 8.794 8.250 -0.000 0.000 0.500 59 Y N -0.750 119.676 120.300 0.211 0.000 2.524 59 Y HA 0.398 4.949 4.550 0.001 0.000 0.347 59 Y C -0.821 175.138 175.900 0.099 0.000 1.005 59 Y CA -1.066 57.146 58.100 0.187 0.000 1.025 59 Y CB 2.268 40.931 38.460 0.339 0.000 1.275 59 Y HN -0.399 7.881 8.280 -0.000 0.000 0.460 60 V N 3.615 123.667 119.914 0.230 0.000 2.638 60 V HA 0.384 4.505 4.120 0.001 0.000 0.306 60 V C -1.297 174.880 176.094 0.139 0.000 1.052 60 V CA -0.779 61.581 62.300 0.101 0.000 0.885 60 V CB 2.204 34.038 31.823 0.017 0.000 0.999 60 V HN 0.516 8.706 8.190 -0.000 0.000 0.424 61 L N 4.979 126.290 121.223 0.146 0.000 2.272 61 L HA 0.542 4.883 4.340 0.001 0.000 0.284 61 L C -0.046 176.834 176.870 0.016 0.000 1.045 61 L CA -0.045 54.830 54.840 0.058 0.000 0.842 61 L CB 0.757 42.859 42.059 0.072 0.000 1.224 61 L HN 0.687 8.917 8.230 -0.000 0.000 0.430 62 N N 4.549 123.235 118.700 -0.024 0.000 2.415 62 N HA 0.122 4.862 4.740 0.001 0.000 0.246 62 N C 0.219 175.674 175.510 -0.091 0.000 1.078 62 N CA -0.239 52.732 53.050 -0.132 0.000 0.942 62 N CB 0.789 39.249 38.487 -0.045 0.000 1.140 62 N HN 0.528 8.908 8.380 -0.000 0.000 0.501 63 L N 2.331 123.417 121.223 -0.227 0.000 2.607 63 L HA 0.152 4.493 4.340 0.001 0.000 0.228 63 L C 1.236 178.123 176.870 0.027 0.000 1.123 63 L CA 0.344 55.141 54.840 -0.072 0.000 0.890 63 L CB -1.103 40.919 42.059 -0.063 0.000 1.103 63 L HN 0.664 8.894 8.230 -0.000 0.000 0.468 64 T N -4.205 110.398 114.554 0.082 0.000 2.732 64 T HA 0.099 4.449 4.350 0.001 0.000 0.287 64 T C 1.409 176.265 174.700 0.260 0.000 0.993 64 T CA -0.412 61.798 62.100 0.183 0.000 0.966 64 T CB 0.862 69.901 68.868 0.285 0.000 1.047 64 T HN -0.058 8.182 8.240 -0.000 0.000 0.527 65 M N 0.243 119.969 119.600 0.210 0.000 2.447 65 M HA 0.156 4.636 4.480 0.001 0.000 0.264 65 M C 0.061 176.540 176.300 0.297 0.000 1.095 65 M CA 0.720 56.147 55.300 0.212 0.000 1.125 65 M CB -0.704 31.965 32.600 0.115 0.000 1.389 65 M HN 0.619 8.909 8.290 -0.000 0.000 0.459 66 D N 1.419 121.958 120.400 0.231 0.000 2.198 66 D HA 0.139 4.779 4.640 0.001 0.000 0.245 66 D C -0.038 176.229 176.300 -0.056 0.000 1.079 66 D CA -0.137 53.949 54.000 0.144 0.000 0.854 66 D CB 1.763 42.642 40.800 0.132 0.000 1.148 66 D HN -0.040 8.330 8.370 -0.000 0.000 0.456 67 K N 3.672 123.980 120.400 -0.153 0.000 2.220 67 K HA 0.067 4.388 4.320 0.001 0.000 0.283 67 K C -0.474 176.025 176.600 -0.169 0.000 1.098 67 K CA -0.383 55.645 56.287 -0.432 0.000 0.928 67 K CB -0.051 32.325 32.500 -0.206 0.000 1.214 67 K HN 0.393 8.643 8.250 -0.000 0.000 0.442 68 Y N 0.587 120.808 120.300 -0.131 0.000 2.334 68 Y HA 0.445 4.995 4.550 0.001 0.000 0.325 68 Y C 0.268 176.128 175.900 -0.068 0.000 1.308 68 Y CA -0.874 57.196 58.100 -0.051 0.000 1.389 68 Y CB 0.386 38.842 38.460 -0.008 0.000 1.328 68 Y HN 0.354 8.634 8.280 -0.000 0.000 0.532 69 T N -0.336 114.325 114.554 0.178 0.000 2.924 69 T HA 0.687 5.038 4.350 0.001 0.000 0.291 69 T C -0.954 173.867 174.700 0.201 0.000 1.045 69 T CA -1.033 61.123 62.100 0.094 0.000 1.015 69 T CB 1.415 70.305 68.868 0.037 0.000 1.103 69 T HN 0.713 8.953 8.240 -0.000 0.000 0.496 70 L N 2.522 123.816 121.223 0.119 0.000 2.502 70 L HA 0.357 4.698 4.340 0.001 0.000 0.247 70 L C -1.716 175.174 176.870 0.032 0.000 1.180 70 L CA -1.853 53.031 54.840 0.074 0.000 0.956 70 L CB 1.533 43.634 42.059 0.069 0.000 1.282 70 L HN 0.547 8.777 8.230 -0.000 0.000 0.470 71 P HA -0.025 4.395 4.420 -0.000 0.000 0.233 71 P C 0.354 177.658 177.300 0.006 0.000 1.167 71 P CA 0.773 63.881 63.100 0.013 0.000 0.770 71 P CB 0.319 32.027 31.700 0.013 0.000 0.837 72 N N -0.232 118.471 118.700 0.005 0.000 2.322 72 N HA 0.024 4.765 4.740 0.001 0.000 0.194 72 N C 0.694 176.204 175.510 -0.001 0.000 1.126 72 N CA 0.280 53.330 53.050 0.000 0.000 0.845 72 N CB 0.423 38.909 38.487 -0.002 0.000 0.976 72 N HN 0.183 8.563 8.380 -0.000 0.000 0.475 73 S N 1.033 116.734 115.700 0.002 0.000 2.677 73 S HA 0.303 4.773 4.470 0.001 0.000 0.304 73 S C 0.510 175.108 174.600 -0.003 0.000 1.108 73 S CA -0.698 57.502 58.200 0.001 0.000 0.944 73 S CB 1.288 64.492 63.200 0.006 0.000 1.127 73 S HN 0.218 8.528 8.310 -0.000 0.000 0.511 74 N N 1.437 120.132 118.700 -0.008 0.000 2.230 74 N HA 0.178 4.919 4.740 0.001 0.000 0.202 74 N C -0.137 175.354 175.510 -0.031 0.000 1.119 74 N CA -0.214 52.825 53.050 -0.019 0.000 0.851 74 N CB -0.636 37.836 38.487 -0.025 0.000 0.990 74 N HN 0.591 8.971 8.380 -0.000 0.000 0.497 75 I N 1.463 122.025 120.570 -0.013 0.000 2.710 75 I HA -0.075 4.095 4.170 0.001 0.000 0.286 75 I C 0.730 176.835 176.117 -0.019 0.000 1.181 75 I CA 0.000 61.292 61.300 -0.013 0.000 1.430 75 I CB 0.265 38.280 38.000 0.024 0.000 1.367 75 I HN 0.195 8.405 8.210 -0.000 0.000 0.577 76 N N 7.827 126.501 118.700 -0.043 0.000 2.422 76 N HA 0.248 4.989 4.740 0.001 0.000 0.264 76 N C -0.849 174.732 175.510 0.118 0.000 1.063 76 N CA -0.291 52.782 53.050 0.038 0.000 0.959 76 N CB 0.702 39.228 38.487 0.064 0.000 1.087 76 N HN 0.420 8.800 8.380 -0.000 0.000 0.483 77 I N 5.394 125.980 120.570 0.027 0.000 2.291 77 I HA 0.260 4.430 4.170 0.001 0.000 0.290 77 I C 0.362 176.445 176.117 -0.056 0.000 1.050 77 I CA -0.589 60.688 61.300 -0.039 0.000 1.245 77 I CB 0.760 38.639 38.000 -0.202 0.000 1.405 77 I HN 0.308 8.518 8.210 -0.000 0.000 0.478 78 I N 6.006 126.549 120.570 -0.044 0.000 2.352 78 I HA 0.142 4.312 4.170 0.001 0.000 0.290 78 I C 0.414 176.480 176.117 -0.085 0.000 1.036 78 I CA -0.130 61.095 61.300 -0.126 0.000 1.336 78 I CB 0.300 38.118 38.000 -0.303 0.000 1.407 78 I HN 0.574 8.784 8.210 -0.000 0.000 0.497 79 H N 7.722 126.669 119.070 -0.206 0.000 2.556 79 H HA 0.425 4.982 4.556 0.001 0.000 0.310 79 H C -0.869 174.327 175.328 -0.220 0.000 1.057 79 H CA -0.858 55.071 56.048 -0.198 0.000 1.264 79 H CB 0.888 30.546 29.762 -0.174 0.000 1.404 79 H HN 0.423 8.703 8.280 -0.000 0.000 0.462 80 I N 7.979 128.402 120.570 -0.245 0.000 2.428 80 I HA 0.224 4.394 4.170 0.001 0.000 0.279 80 I C -2.727 173.156 176.117 -0.389 0.000 1.040 80 I CA -2.213 58.823 61.300 -0.440 0.000 1.171 80 I CB 1.044 38.758 38.000 -0.477 0.000 1.312 80 I HN 0.462 8.672 8.210 -0.000 0.000 0.470 81 P HA 0.470 4.890 4.420 -0.000 0.000 0.282 81 P C -0.916 176.325 177.300 -0.099 0.000 1.274 81 P CA -0.121 62.799 63.100 -0.300 0.000 0.770 81 P CB 1.493 32.960 31.700 -0.388 0.000 0.867 82 L N 3.041 124.262 121.223 -0.002 0.000 2.393 82 L HA 0.558 4.898 4.340 0.001 0.000 0.260 82 L C -0.038 176.893 176.870 0.101 0.000 1.002 82 L CA -1.397 53.481 54.840 0.063 0.000 0.818 82 L CB 2.324 44.424 42.059 0.070 0.000 1.369 82 L HN 0.044 8.274 8.230 -0.000 0.000 0.412 83 V N -0.096 119.893 119.914 0.124 0.000 2.617 83 V HA 0.168 4.288 4.120 0.001 0.000 0.298 83 V C -0.335 175.891 176.094 0.219 0.000 1.048 83 V CA -0.348 62.030 62.300 0.131 0.000 0.964 83 V CB 1.761 33.637 31.823 0.088 0.000 1.004 83 V HN 0.708 8.898 8.190 -0.000 0.000 0.466 84 D N 3.400 123.903 120.400 0.172 0.000 2.551 84 D HA 0.233 4.874 4.640 0.001 0.000 0.223 84 D C -0.505 175.771 176.300 -0.041 0.000 1.144 84 D CA -0.248 53.833 54.000 0.136 0.000 1.025 84 D CB -0.251 40.602 40.800 0.089 0.000 1.085 84 D HN 0.750 9.120 8.370 -0.000 0.000 0.506 85 D N -1.266 119.102 120.400 -0.053 0.000 2.531 85 D HA 0.204 4.845 4.640 0.001 0.000 0.244 85 D C 0.538 176.743 176.300 -0.159 0.000 1.090 85 D CA -0.747 53.196 54.000 -0.094 0.000 0.989 85 D CB 0.499 41.291 40.800 -0.013 0.000 1.433 85 D HN -0.041 8.329 8.370 -0.000 0.000 0.492 86 T N -3.460 111.021 114.554 -0.122 0.000 3.317 86 T HA 0.103 4.454 4.350 0.001 0.000 0.250 86 T C 0.961 175.644 174.700 -0.030 0.000 1.106 86 T CA 0.553 62.591 62.100 -0.102 0.000 0.986 86 T CB -0.340 68.474 68.868 -0.090 0.000 1.010 86 T HN 0.465 8.705 8.240 -0.000 0.000 0.560 87 T N 0.529 115.083 114.554 0.001 0.000 2.964 87 T HA 0.199 4.549 4.350 0.001 0.000 0.250 87 T C 0.700 175.427 174.700 0.044 0.000 0.982 87 T CA 0.055 62.166 62.100 0.018 0.000 0.959 87 T CB 0.098 68.969 68.868 0.005 0.000 1.141 87 T HN 0.346 8.586 8.240 -0.000 0.000 0.494 88 T N 3.008 117.617 114.554 0.091 0.000 2.916 88 T HA 0.170 4.521 4.350 0.001 0.000 0.303 88 T C -0.442 174.306 174.700 0.080 0.000 1.025 88 T CA 0.039 62.196 62.100 0.095 0.000 1.142 88 T CB 0.737 69.694 68.868 0.149 0.000 0.947 88 T HN 0.262 8.502 8.240 -0.000 0.000 0.544 89 D N 2.732 123.112 120.400 -0.033 0.000 2.352 89 D HA 0.165 4.806 4.640 0.001 0.000 0.245 89 D C 1.278 177.423 176.300 -0.258 0.000 1.224 89 D CA -0.460 53.459 54.000 -0.135 0.000 0.879 89 D CB 0.158 40.850 40.800 -0.181 0.000 1.057 89 D HN 0.552 8.922 8.370 -0.000 0.000 0.491 90 I N 0.965 121.340 120.570 -0.324 0.000 3.427 90 I HA 0.045 4.216 4.170 0.001 0.000 0.288 90 I C 1.783 177.387 176.117 -0.856 0.000 1.249 90 I CA 0.005 61.023 61.300 -0.470 0.000 1.421 90 I CB -0.142 37.523 38.000 -0.557 0.000 1.086 90 I HN 0.267 8.477 8.210 -0.000 0.000 0.448 91 S N 2.969 118.046 115.700 -1.039 0.000 2.419 91 S HA -0.249 4.222 4.470 0.001 0.000 0.233 91 S C 2.048 176.163 174.600 -0.809 0.000 1.016 91 S CA 1.394 58.707 58.200 -1.479 0.000 0.974 91 S CB -0.740 62.038 63.200 -0.703 0.000 0.786 91 S HN 0.743 9.053 8.310 -0.000 0.000 0.492 92 K N 0.187 120.203 120.400 -0.640 0.000 2.286 92 K HA -0.169 4.152 4.320 0.001 0.000 0.203 92 K C 0.898 177.222 176.600 -0.460 0.000 1.045 92 K CA 1.533 57.489 56.287 -0.551 0.000 0.935 92 K CB -0.533 31.548 32.500 -0.699 0.000 0.737 92 K HN 0.535 8.785 8.250 -0.000 0.000 0.460 93 Y N -0.861 119.329 120.300 -0.185 0.000 2.467 93 Y HA 0.220 4.771 4.550 0.001 0.000 0.250 93 Y C 1.353 177.317 175.900 0.107 0.000 1.155 93 Y CA -1.112 56.956 58.100 -0.052 0.000 1.249 93 Y CB 0.008 38.428 38.460 -0.066 0.000 1.146 93 Y HN -0.124 8.156 8.280 -0.000 0.000 0.524 94 F N 1.086 121.103 119.950 0.113 0.000 2.091 94 F HA -0.233 4.294 4.527 0.001 0.000 0.299 94 F C 1.894 177.793 175.800 0.166 0.000 1.103 94 F CA 1.201 59.292 58.000 0.152 0.000 1.228 94 F CB -0.866 38.221 39.000 0.146 0.000 0.984 94 F HN 0.099 8.399 8.300 -0.000 0.000 0.477 95 D N 0.101 120.688 120.400 0.311 0.000 2.084 95 D HA -0.153 4.487 4.640 0.001 0.000 0.194 95 D C 1.896 178.312 176.300 0.193 0.000 0.990 95 D CA 1.566 55.698 54.000 0.219 0.000 0.826 95 D CB -0.532 40.351 40.800 0.138 0.000 0.971 95 D HN 0.193 8.563 8.370 -0.000 0.000 0.453 96 D N -0.050 120.454 120.400 0.173 0.000 2.144 96 D HA -0.085 4.555 4.640 0.001 0.000 0.199 96 D C 2.261 178.655 176.300 0.157 0.000 0.984 96 D CA 0.310 54.393 54.000 0.139 0.000 0.834 96 D CB -0.185 40.677 40.800 0.104 0.000 0.955 96 D HN 0.041 8.411 8.370 -0.000 0.000 0.465 97 V N 0.978 121.003 119.914 0.185 0.000 2.307 97 V HA -0.213 3.908 4.120 0.001 0.000 0.245 97 V C 2.713 178.911 176.094 0.173 0.000 1.045 97 V CA 2.169 64.577 62.300 0.180 0.000 1.024 97 V CB -0.920 31.018 31.823 0.192 0.000 0.651 97 V HN 0.391 8.581 8.190 -0.000 0.000 0.449 98 T N -1.154 113.518 114.554 0.198 0.000 2.867 98 T HA -0.094 4.256 4.350 0.001 0.000 0.268 98 T C 1.899 176.693 174.700 0.156 0.000 1.057 98 T CA 1.421 63.639 62.100 0.196 0.000 1.136 98 T CB -0.389 68.652 68.868 0.287 0.000 0.874 98 T HN 0.431 8.671 8.240 -0.000 0.000 0.466 99 A N 1.209 124.125 122.820 0.159 0.000 1.877 99 A HA 0.091 4.412 4.320 0.001 0.000 0.216 99 A C 2.055 179.692 177.584 0.089 0.000 1.186 99 A CA 1.552 53.665 52.037 0.127 0.000 0.620 99 A CB -1.187 17.887 19.000 0.125 0.000 0.822 99 A HN 0.565 8.715 8.150 -0.000 0.000 0.443 100 F N 0.769 120.692 119.950 -0.044 0.000 2.134 100 F HA -0.121 4.406 4.527 0.001 0.000 0.299 100 F C 1.826 177.533 175.800 -0.155 0.000 1.097 100 F CA 1.659 59.594 58.000 -0.108 0.000 1.264 100 F CB -0.336 38.574 39.000 -0.149 0.000 1.001 100 F HN 0.132 8.432 8.300 -0.000 0.000 0.479 101 L N 0.122 121.111 121.223 -0.391 0.000 2.083 101 L HA -0.217 4.124 4.340 0.001 0.000 0.209 101 L C 2.590 179.139 176.870 -0.534 0.000 1.083 101 L CA 1.463 55.879 54.840 -0.706 0.000 0.752 101 L CB -1.027 40.385 42.059 -1.079 0.000 0.899 101 L HN 0.276 8.506 8.230 -0.000 0.000 0.433 102 S N -0.382 115.198 115.700 -0.200 0.000 2.387 102 S HA -0.202 4.269 4.470 0.001 0.000 0.226 102 S C 1.907 176.495 174.600 -0.019 0.000 1.026 102 S CA 0.959 59.212 58.200 0.088 0.000 0.972 102 S CB -0.234 63.090 63.200 0.208 0.000 0.814 102 S HN 0.323 8.633 8.310 -0.000 0.000 0.477 103 K N 0.895 121.236 120.400 -0.098 0.000 2.026 103 K HA -0.087 4.234 4.320 0.001 0.000 0.208 103 K C 2.140 178.659 176.600 -0.134 0.000 1.048 103 K CA 1.630 57.862 56.287 -0.092 0.000 0.929 103 K CB -0.625 31.827 32.500 -0.080 0.000 0.713 103 K HN 0.431 8.681 8.250 -0.000 0.000 0.439 104 C N 1.348 120.461 119.300 -0.311 0.000 2.401 104 C HA -0.126 4.335 4.460 0.001 0.000 0.276 104 C C 2.276 177.224 174.990 -0.070 0.000 1.233 104 C CA 0.927 59.806 59.018 -0.230 0.000 1.753 104 C CB -0.827 26.669 27.740 -0.407 0.000 2.029 104 C HN 0.589 8.819 8.230 -0.000 0.000 0.478 105 D N -0.290 120.083 120.400 -0.045 0.000 2.183 105 D HA -0.089 4.552 4.640 0.001 0.000 0.203 105 D C 2.299 178.620 176.300 0.036 0.000 0.969 105 D CA 1.042 55.066 54.000 0.040 0.000 0.842 105 D CB -0.314 40.563 40.800 0.129 0.000 0.957 105 D HN 0.566 8.936 8.370 -0.000 0.000 0.484 106 Q N -0.098 119.715 119.800 0.023 0.000 2.079 106 Q HA 0.020 4.361 4.340 0.001 0.000 0.200 106 Q C 1.574 177.587 176.000 0.021 0.000 0.974 106 Q CA 1.012 56.829 55.803 0.023 0.000 0.840 106 Q CB 0.181 28.932 28.738 0.022 0.000 0.898 106 Q HN 0.109 8.379 8.270 -0.000 0.000 0.430 107 R N 0.175 120.686 120.500 0.018 0.000 2.356 107 R HA 0.112 4.453 4.340 0.001 0.000 0.234 107 R C -0.079 176.239 176.300 0.031 0.000 0.929 107 R CA -0.017 56.100 56.100 0.028 0.000 1.084 107 R CB 0.133 30.457 30.300 0.041 0.000 1.105 107 R HN 0.186 8.456 8.270 -0.000 0.000 0.515 108 N N 1.911 120.629 118.700 0.030 0.000 2.696 108 N HA -0.193 4.547 4.740 0.001 0.000 0.249 108 N C -1.260 174.274 175.510 0.041 0.000 1.090 108 N CA 0.977 54.047 53.050 0.034 0.000 0.716 108 N CB -0.697 37.804 38.487 0.024 0.000 1.020 108 N HN 0.410 8.790 8.380 -0.000 0.000 0.548 109 E N 0.277 120.512 120.200 0.057 0.000 1.963 109 E HA 0.207 4.558 4.350 0.001 0.000 0.274 109 E C -2.336 174.346 176.600 0.136 0.000 1.061 109 E CA -1.827 54.628 56.400 0.092 0.000 0.847 109 E CB 0.665 30.456 29.700 0.151 0.000 1.083 109 E HN 0.221 8.581 8.360 -0.000 0.000 0.402 110 P HA -0.105 4.315 4.420 -0.000 0.000 0.262 110 P C -0.957 176.588 177.300 0.408 0.000 1.182 110 P CA 0.198 63.398 63.100 0.167 0.000 0.761 110 P CB 0.612 32.233 31.700 -0.133 0.000 0.795 111 V N 5.647 125.867 119.914 0.509 0.000 2.733 111 V HA 0.494 4.615 4.120 0.001 0.000 0.306 111 V C -1.461 174.898 176.094 0.441 0.000 1.084 111 V CA -1.049 61.539 62.300 0.481 0.000 0.905 111 V CB 1.945 33.942 31.823 0.290 0.000 1.010 111 V HN 0.251 8.441 8.190 -0.000 0.000 0.424 112 L N 7.755 129.029 121.223 0.086 0.000 2.272 112 L HA 0.684 5.024 4.340 0.001 0.000 0.289 112 L C -0.624 176.307 176.870 0.102 0.000 1.032 112 L CA 0.134 54.941 54.840 -0.054 0.000 0.810 112 L CB 1.615 43.259 42.059 -0.691 0.000 1.205 112 L HN 0.514 8.744 8.230 -0.000 0.000 0.422 113 V N 6.047 126.070 119.914 0.181 0.000 2.350 113 V HA 0.449 4.569 4.120 0.001 0.000 0.276 113 V C -0.363 175.857 176.094 0.209 0.000 1.028 113 V CA -0.438 61.966 62.300 0.174 0.000 0.860 113 V CB 0.450 32.369 31.823 0.161 0.000 0.990 113 V HN 1.009 9.199 8.190 -0.000 0.000 0.453 114 H N 2.409 121.532 119.070 0.089 0.000 2.928 114 H HA 0.907 5.464 4.556 0.001 0.000 0.371 114 H C -0.322 175.088 175.328 0.137 0.000 1.186 114 H CA -0.258 55.849 56.048 0.098 0.000 1.134 114 H CB 2.135 31.924 29.762 0.046 0.000 1.824 114 H HN 0.581 8.861 8.280 -0.000 0.000 0.554 115 S N 0.861 116.646 115.700 0.143 0.000 2.911 115 S HA 0.674 5.145 4.470 0.001 0.000 0.319 115 S C 1.152 175.953 174.600 0.334 0.000 1.154 115 S CA -0.567 57.705 58.200 0.120 0.000 0.857 115 S CB 0.984 64.262 63.200 0.130 0.000 1.279 115 S HN 0.986 9.296 8.310 -0.000 0.000 0.593 116 A N 0.808 123.787 122.820 0.265 0.000 1.845 116 A HA 0.272 4.592 4.320 0.001 0.000 0.215 116 A C 2.254 179.960 177.584 0.203 0.000 1.195 116 A CA 2.033 54.217 52.037 0.243 0.000 0.616 116 A CB -1.679 17.376 19.000 0.093 0.000 0.832 116 A HN 1.430 9.580 8.150 -0.000 0.000 0.443 117 A N -2.045 120.869 122.820 0.155 0.000 2.067 117 A HA 0.388 4.709 4.320 0.001 0.000 0.217 117 A C 1.918 179.592 177.584 0.151 0.000 1.156 117 A CA 1.351 53.468 52.037 0.133 0.000 0.683 117 A CB -0.998 18.066 19.000 0.106 0.000 0.808 117 A HN 2.035 10.185 8.150 -0.000 0.000 0.455 118 G N -1.750 107.158 108.800 0.180 0.000 2.221 118 G HA2 -0.207 3.754 3.960 0.001 0.000 0.265 118 G HA3 -0.207 3.754 3.960 0.001 0.000 0.265 118 G C 0.567 175.575 174.900 0.180 0.000 1.041 118 G CA 0.572 45.782 45.100 0.184 0.000 0.807 118 G HN 0.877 9.168 8.290 -0.000 0.000 0.502 119 V N -1.494 118.519 119.914 0.165 0.000 3.350 119 V HA 0.189 4.309 4.120 0.001 0.000 0.246 119 V C 1.712 177.881 176.094 0.126 0.000 1.363 119 V CA 1.241 63.633 62.300 0.154 0.000 1.162 119 V CB 0.447 32.345 31.823 0.125 0.000 0.947 119 V HN 0.326 8.516 8.190 -0.000 0.000 0.454 120 N N -0.454 118.351 118.700 0.174 0.000 2.380 120 N HA 0.186 4.927 4.740 0.001 0.000 0.227 120 N C 1.734 177.551 175.510 0.511 0.000 1.139 120 N CA 0.286 53.505 53.050 0.282 0.000 0.843 120 N CB 0.735 39.341 38.487 0.197 0.000 1.327 120 N HN 0.227 8.607 8.380 -0.000 0.000 0.470 121 R N 0.497 121.211 120.500 0.357 0.000 2.128 121 R HA 0.127 4.468 4.340 0.001 0.000 0.211 121 R C 2.125 178.474 176.300 0.081 0.000 1.067 121 R CA 1.217 57.428 56.100 0.186 0.000 1.010 121 R CB 0.184 30.587 30.300 0.173 0.000 0.922 121 R HN 0.161 8.431 8.270 -0.000 0.000 0.457 122 S N -0.578 115.195 115.700 0.121 0.000 2.388 122 S HA -0.002 4.469 4.470 0.001 0.000 0.223 122 S C 2.164 176.848 174.600 0.141 0.000 1.034 122 S CA 0.768 59.041 58.200 0.122 0.000 0.963 122 S CB -0.445 62.844 63.200 0.148 0.000 0.827 122 S HN 0.375 8.685 8.310 -0.000 0.000 0.481 123 G N 1.545 110.421 108.800 0.126 0.000 2.432 123 G HA2 0.081 4.041 3.960 0.001 0.000 0.219 123 G HA3 0.081 4.041 3.960 0.001 0.000 0.219 123 G C 1.582 176.417 174.900 -0.109 0.000 1.135 123 G CA 0.764 45.891 45.100 0.045 0.000 0.767 123 G HN 0.731 9.021 8.290 -0.000 0.000 0.550 124 A N 0.564 123.366 122.820 -0.030 0.000 1.898 124 A HA 0.073 4.394 4.320 0.001 0.000 0.216 124 A C 2.406 180.031 177.584 0.068 0.000 1.181 124 A CA 1.740 53.783 52.037 0.010 0.000 0.620 124 A CB -0.277 18.718 19.000 -0.009 0.000 0.819 124 A HN 0.289 8.439 8.150 -0.000 0.000 0.442 125 M N -0.401 119.263 119.600 0.107 0.000 2.175 125 M HA -0.026 4.455 4.480 0.001 0.000 0.264 125 M C 1.973 178.363 176.300 0.150 0.000 1.063 125 M CA 1.017 56.404 55.300 0.147 0.000 1.119 125 M CB -1.075 31.612 32.600 0.145 0.000 1.377 125 M HN 0.278 8.568 8.290 -0.000 0.000 0.415 126 I N 0.130 120.813 120.570 0.189 0.000 2.226 126 I HA -0.235 3.936 4.170 0.001 0.000 0.245 126 I C 2.439 178.706 176.117 0.250 0.000 1.100 126 I CA 1.018 62.476 61.300 0.264 0.000 1.374 126 I CB -1.394 36.794 38.000 0.313 0.000 1.057 126 I HN 0.231 8.441 8.210 -0.000 0.000 0.413 127 L N 1.574 122.939 121.223 0.236 0.000 2.012 127 L HA -0.129 4.211 4.340 0.001 0.000 0.210 127 L C 2.583 179.428 176.870 -0.041 0.000 1.073 127 L CA 2.262 57.215 54.840 0.188 0.000 0.748 127 L CB -1.093 41.064 42.059 0.164 0.000 0.891 127 L HN 0.199 8.429 8.230 -0.000 0.000 0.431 128 A N -1.441 121.279 122.820 -0.168 0.000 1.908 128 A HA -0.298 4.023 4.320 0.001 0.000 0.218 128 A C 2.310 179.710 177.584 -0.308 0.000 1.181 128 A CA 1.881 53.621 52.037 -0.495 0.000 0.627 128 A CB -1.211 17.433 19.000 -0.594 0.000 0.818 128 A HN 0.630 8.780 8.150 -0.000 0.000 0.445 129 Y N 0.687 120.894 120.300 -0.155 0.000 2.097 129 Y HA -0.187 4.363 4.550 0.001 0.000 0.282 129 Y C 1.979 177.837 175.900 -0.070 0.000 1.152 129 Y CA 1.711 59.772 58.100 -0.065 0.000 1.136 129 Y CB -0.689 37.779 38.460 0.012 0.000 0.975 129 Y HN 0.225 8.505 8.280 -0.000 0.000 0.498 130 L N -0.848 120.287 121.223 -0.146 0.000 2.012 130 L HA -0.304 4.037 4.340 0.001 0.000 0.210 130 L C 2.550 179.408 176.870 -0.020 0.000 1.073 130 L CA 1.487 56.249 54.840 -0.131 0.000 0.748 130 L CB -0.675 41.393 42.059 0.016 0.000 0.891 130 L HN 0.250 8.480 8.230 -0.000 0.000 0.431 131 M N -0.069 119.469 119.600 -0.103 0.000 2.108 131 M HA -0.187 4.294 4.480 0.001 0.000 0.261 131 M C 2.689 178.832 176.300 -0.261 0.000 1.066 131 M CA 2.224 57.415 55.300 -0.182 0.000 1.107 131 M CB -1.449 30.785 32.600 -0.610 0.000 1.356 131 M HN 0.462 8.752 8.290 -0.000 0.000 0.406 132 S N -0.490 115.016 115.700 -0.323 0.000 2.423 132 S HA -0.072 4.399 4.470 0.001 0.000 0.231 132 S C 1.793 176.349 174.600 -0.072 0.000 1.014 132 S CA 0.760 58.912 58.200 -0.081 0.000 0.965 132 S CB -0.189 63.048 63.200 0.061 0.000 0.785 132 S HN 0.389 8.699 8.310 -0.000 0.000 0.495 133 K N 1.326 121.622 120.400 -0.174 0.000 2.404 133 K HA 0.196 4.517 4.320 0.001 0.000 0.194 133 K C 0.107 176.586 176.600 -0.201 0.000 1.023 133 K CA -0.042 56.135 56.287 -0.185 0.000 1.094 133 K CB -0.310 31.997 32.500 -0.321 0.000 0.841 133 K HN 0.461 8.711 8.250 -0.000 0.000 0.523 134 N N 1.962 120.499 118.700 -0.270 0.000 2.401 134 N HA 0.005 4.746 4.740 0.001 0.000 0.255 134 N C 0.116 175.480 175.510 -0.243 0.000 1.110 134 N CA 0.228 53.019 53.050 -0.431 0.000 0.949 134 N CB 0.581 38.552 38.487 -0.861 0.000 1.110 134 N HN -0.072 8.307 8.380 -0.000 0.000 0.490 135 K N 2.126 122.412 120.400 -0.191 0.000 2.374 135 K HA 0.173 4.494 4.320 0.001 0.000 0.202 135 K C 0.424 176.961 176.600 -0.104 0.000 1.040 135 K CA -0.063 56.158 56.287 -0.111 0.000 1.085 135 K CB 0.924 33.381 32.500 -0.072 0.000 0.873 135 K HN 0.483 8.733 8.250 -0.000 0.000 0.539 136 E N 1.108 121.220 120.200 -0.147 0.000 2.110 136 E HA 0.097 4.447 4.350 0.001 0.000 0.193 136 E C 0.256 176.805 176.600 -0.083 0.000 0.950 136 E CA 0.538 56.875 56.400 -0.104 0.000 0.840 136 E CB 0.407 30.046 29.700 -0.103 0.000 0.809 136 E HN -0.021 8.339 8.360 -0.000 0.000 0.465 137 S N 1.342 116.973 115.700 -0.115 0.000 2.617 137 S HA 0.352 4.822 4.470 0.001 0.000 0.283 137 S C 0.418 175.034 174.600 0.027 0.000 1.189 137 S CA -0.599 57.590 58.200 -0.018 0.000 1.036 137 S CB 1.136 64.381 63.200 0.074 0.000 1.014 137 S HN 0.117 8.427 8.310 -0.000 0.000 0.522 138 L N 3.262 124.526 121.223 0.069 0.000 2.601 138 L HA 0.050 4.391 4.340 0.001 0.000 0.277 138 L C -1.463 175.505 176.870 0.163 0.000 1.219 138 L CA -1.111 53.785 54.840 0.093 0.000 0.915 138 L CB -0.080 42.034 42.059 0.092 0.000 1.160 138 L HN 0.481 8.711 8.230 -0.000 0.000 0.494 139 P HA -0.245 4.175 4.420 -0.000 0.000 0.216 139 P C 1.705 179.170 177.300 0.276 0.000 1.153 139 P CA 1.330 64.560 63.100 0.217 0.000 0.858 139 P CB 0.078 31.869 31.700 0.152 0.000 0.789 140 M N -1.367 118.361 119.600 0.213 0.000 2.117 140 M HA -0.162 4.318 4.480 0.001 0.000 0.262 140 M C 1.726 178.221 176.300 0.325 0.000 1.065 140 M CA 1.999 57.443 55.300 0.240 0.000 1.114 140 M CB -0.716 31.985 32.600 0.168 0.000 1.361 140 M HN -0.097 8.193 8.290 -0.000 0.000 0.408 141 L N -1.019 120.376 121.223 0.287 0.000 2.131 141 L HA -0.155 4.185 4.340 0.001 0.000 0.206 141 L C 2.540 179.610 176.870 0.333 0.000 1.087 141 L CA 0.937 55.953 54.840 0.293 0.000 0.767 141 L CB -0.805 41.404 42.059 0.251 0.000 0.917 141 L HN 0.311 8.541 8.230 -0.000 0.000 0.441 142 Y N -0.002 120.436 120.300 0.230 0.000 2.224 142 Y HA -0.331 4.220 4.550 0.001 0.000 0.289 142 Y C 2.401 178.475 175.900 0.290 0.000 1.146 142 Y CA 1.428 59.675 58.100 0.246 0.000 1.182 142 Y CB -0.312 38.251 38.460 0.171 0.000 0.983 142 Y HN 0.137 8.417 8.280 -0.000 0.000 0.524 143 F N -0.002 120.054 119.950 0.177 0.000 2.102 143 F HA -0.235 4.293 4.527 0.001 0.000 0.298 143 F C 1.822 177.682 175.800 0.098 0.000 1.105 143 F CA 1.766 59.830 58.000 0.107 0.000 1.239 143 F CB -0.638 38.436 39.000 0.124 0.000 0.991 143 F HN 0.008 8.308 8.300 -0.000 0.000 0.474 144 L N -1.093 120.156 121.223 0.043 0.000 2.093 144 L HA -0.205 4.136 4.340 0.001 0.000 0.208 144 L C 2.389 179.318 176.870 0.099 0.000 1.085 144 L CA 1.415 56.256 54.840 0.002 0.000 0.755 144 L CB -1.061 41.112 42.059 0.191 0.000 0.904 144 L HN 0.272 8.502 8.230 -0.000 0.000 0.435 145 Y N 0.564 120.868 120.300 0.005 0.000 2.133 145 Y HA -0.205 4.346 4.550 0.001 0.000 0.287 145 Y C 2.380 178.225 175.900 -0.092 0.000 1.134 145 Y CA 1.554 59.669 58.100 0.025 0.000 1.133 145 Y CB -0.542 37.907 38.460 -0.019 0.000 0.987 145 Y HN -0.181 8.099 8.280 -0.000 0.000 0.502 146 V N 0.063 119.675 119.914 -0.502 0.000 2.233 146 V HA -0.348 3.773 4.120 0.001 0.000 0.247 146 V C 2.165 178.013 176.094 -0.410 0.000 1.050 146 V CA 2.372 64.330 62.300 -0.570 0.000 1.010 146 V CB -1.295 30.271 31.823 -0.427 0.000 0.637 146 V HN 0.604 8.794 8.190 -0.000 0.000 0.444 147 Y N 0.494 120.551 120.300 -0.404 0.000 2.081 147 Y HA -0.311 4.240 4.550 0.002 0.000 0.280 147 Y C 2.754 178.447 175.900 -0.343 0.000 1.163 147 Y CA 2.394 60.299 58.100 -0.326 0.000 1.135 147 Y CB -0.397 37.630 38.460 -0.722 0.000 0.970 147 Y HN 0.363 8.643 8.280 -0.000 0.000 0.498 148 H N -1.100 117.894 119.070 -0.127 0.000 2.436 148 H HA -0.036 4.521 4.556 0.001 0.000 0.294 148 H C 2.493 177.757 175.328 -0.106 0.000 1.048 148 H CA 1.394 57.381 56.048 -0.102 0.000 1.353 148 H CB -0.407 29.315 29.762 -0.066 0.000 1.414 148 H HN 0.487 8.767 8.280 -0.000 0.000 0.536 149 S N 0.304 115.930 115.700 -0.124 0.000 2.387 149 S HA -0.094 4.377 4.470 0.001 0.000 0.226 149 S C 2.128 176.517 174.600 -0.353 0.000 1.026 149 S CA 0.655 58.711 58.200 -0.240 0.000 0.972 149 S CB -0.111 62.747 63.200 -0.571 0.000 0.814 149 S HN 0.085 8.395 8.310 -0.000 0.000 0.477 150 M N 1.489 120.744 119.600 -0.575 0.000 2.175 150 M HA 0.100 4.581 4.480 0.001 0.000 0.264 150 M C 2.430 178.342 176.300 -0.647 0.000 1.063 150 M CA 1.282 56.092 55.300 -0.817 0.000 1.119 150 M CB -1.100 30.508 32.600 -1.655 0.000 1.377 150 M HN 0.431 8.721 8.290 -0.000 0.000 0.415 151 R N 0.185 120.376 120.500 -0.514 0.000 2.073 151 R HA -0.140 4.200 4.340 0.001 0.000 0.229 151 R C 1.575 177.901 176.300 0.043 0.000 1.120 151 R CA 1.395 57.368 56.100 -0.211 0.000 0.967 151 R CB 0.008 30.130 30.300 -0.296 0.000 0.862 151 R HN 0.249 8.519 8.270 -0.000 0.000 0.436 152 D N 0.648 121.078 120.400 0.051 0.000 2.123 152 D HA -0.193 4.448 4.640 0.001 0.000 0.196 152 D C 1.775 178.060 176.300 -0.025 0.000 0.992 152 D CA 0.941 55.000 54.000 0.099 0.000 0.833 152 D CB -0.097 40.763 40.800 0.100 0.000 0.954 152 D HN 0.151 8.521 8.370 -0.000 0.000 0.455 153 L N 0.530 121.696 121.223 -0.096 0.000 2.023 153 L HA -0.058 4.282 4.340 0.001 0.000 0.205 153 L C 2.209 179.028 176.870 -0.085 0.000 1.073 153 L CA 1.501 56.274 54.840 -0.111 0.000 0.745 153 L CB 0.012 41.973 42.059 -0.164 0.000 0.900 153 L HN -0.122 8.108 8.230 -0.000 0.000 0.435 154 R N -1.068 119.380 120.500 -0.087 0.000 2.210 154 R HA 0.207 4.547 4.340 0.001 0.000 0.203 154 R C 1.596 177.907 176.300 0.019 0.000 1.010 154 R CA 0.878 56.962 56.100 -0.026 0.000 1.008 154 R CB -0.183 30.113 30.300 -0.007 0.000 0.923 154 R HN 0.574 8.845 8.270 -0.000 0.000 0.469 155 G N 0.454 109.280 108.800 0.043 0.000 2.317 155 G HA2 -0.267 3.694 3.960 0.001 0.000 0.227 155 G HA3 -0.267 3.694 3.960 0.001 0.000 0.227 155 G C 0.112 175.169 174.900 0.263 0.000 1.042 155 G CA 0.039 45.199 45.100 0.101 0.000 0.623 155 G HN 0.715 9.005 8.290 -0.000 0.000 0.509 156 A N -0.975 121.949 122.820 0.174 0.000 2.547 156 A HA 0.817 5.138 4.320 0.001 0.000 0.297 156 A C -1.498 176.210 177.584 0.207 0.000 1.056 156 A CA 0.001 52.138 52.037 0.167 0.000 0.688 156 A CB 1.705 20.789 19.000 0.140 0.000 1.282 156 A HN 1.717 9.867 8.150 -0.000 0.000 0.400 157 F N 1.894 121.810 119.950 -0.056 0.000 2.651 157 F HA 0.444 4.971 4.527 0.001 0.000 0.329 157 F C 0.080 175.892 175.800 0.020 0.000 1.186 157 F CA -0.173 57.771 58.000 -0.093 0.000 1.046 157 F CB 1.617 40.433 39.000 -0.307 0.000 1.296 157 F HN 0.922 9.222 8.300 -0.000 0.000 0.497 158 V N 6.319 126.067 119.914 -0.277 0.000 5.889 158 V HA -0.277 3.844 4.120 0.001 0.000 0.209 158 V C 0.979 177.143 176.094 0.116 0.000 0.681 158 V CA 1.347 63.596 62.300 -0.085 0.000 0.547 158 V CB -1.231 30.489 31.823 -0.172 0.000 0.309 158 V HN 0.890 9.080 8.190 -0.000 0.000 0.471 159 E N 0.084 120.333 120.200 0.080 0.000 2.299 159 E HA -0.022 4.328 4.350 0.001 0.000 0.193 159 E C 1.230 177.833 176.600 0.005 0.000 0.998 159 E CA 0.062 56.508 56.400 0.076 0.000 0.851 159 E CB -0.041 29.695 29.700 0.060 0.000 0.795 159 E HN 0.851 9.211 8.360 -0.000 0.000 0.492 160 N N 2.946 121.610 118.700 -0.059 0.000 2.434 160 N HA -0.033 4.708 4.740 0.001 0.000 0.268 160 N C -1.565 173.883 175.510 -0.104 0.000 1.256 160 N CA -1.045 51.883 53.050 -0.203 0.000 0.914 160 N CB 1.301 39.421 38.487 -0.611 0.000 1.088 160 N HN -0.116 8.264 8.380 -0.000 0.000 0.478 161 P HA -0.119 4.301 4.420 -0.000 0.000 0.216 161 P C 1.318 178.619 177.300 0.003 0.000 1.153 161 P CA 0.878 63.961 63.100 -0.029 0.000 0.844 161 P CB 0.227 31.906 31.700 -0.035 0.000 0.787 162 S N -1.325 114.357 115.700 -0.030 0.000 2.382 162 S HA -0.118 4.352 4.470 0.001 0.000 0.228 162 S C 1.833 176.568 174.600 0.224 0.000 1.027 162 S CA 0.862 59.091 58.200 0.048 0.000 0.991 162 S CB -0.870 62.335 63.200 0.009 0.000 0.823 162 S HN -0.145 8.165 8.310 -0.000 0.000 0.469 163 F N 1.845 121.823 119.950 0.047 0.000 2.146 163 F HA 0.150 4.678 4.527 0.001 0.000 0.298 163 F C 2.314 178.186 175.800 0.120 0.000 1.096 163 F CA 0.675 58.729 58.000 0.090 0.000 1.275 163 F CB -0.964 38.086 39.000 0.083 0.000 1.008 163 F HN 0.253 8.553 8.300 -0.000 0.000 0.480 164 K N -0.097 120.467 120.400 0.274 0.000 2.097 164 K HA -0.182 4.139 4.320 0.001 0.000 0.206 164 K C 2.293 178.977 176.600 0.141 0.000 1.049 164 K CA 1.029 57.438 56.287 0.204 0.000 0.933 164 K CB -0.200 32.367 32.500 0.112 0.000 0.717 164 K HN 0.112 8.362 8.250 -0.000 0.000 0.442 165 R N 1.501 122.065 120.500 0.107 0.000 2.083 165 R HA -0.193 4.148 4.340 0.001 0.000 0.237 165 R C 2.103 178.449 176.300 0.077 0.000 1.137 165 R CA 1.739 57.872 56.100 0.055 0.000 0.951 165 R CB -0.047 30.280 30.300 0.044 0.000 0.851 165 R HN 0.282 8.552 8.270 -0.000 0.000 0.434 166 Q N -0.137 119.753 119.800 0.151 0.000 2.124 166 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 166 Q C 2.136 178.325 176.000 0.315 0.000 0.977 166 Q CA 1.552 57.465 55.803 0.184 0.000 0.850 166 Q CB -0.071 28.765 28.738 0.162 0.000 0.901 166 Q HN 0.351 8.621 8.270 -0.000 0.000 0.429 167 I N 0.256 121.026 120.570 0.335 0.000 2.202 167 I HA -0.273 3.898 4.170 0.001 0.000 0.242 167 I C 2.033 178.221 176.117 0.119 0.000 1.091 167 I CA 1.145 62.628 61.300 0.306 0.000 1.368 167 I CB -0.147 38.011 38.000 0.265 0.000 1.058 167 I HN 0.164 8.374 8.210 -0.000 0.000 0.410 168 I N 0.329 120.838 120.570 -0.101 0.000 2.163 168 I HA -0.326 3.844 4.170 0.001 0.000 0.243 168 I C 2.412 178.455 176.117 -0.122 0.000 1.085 168 I CA 1.660 62.782 61.300 -0.297 0.000 1.347 168 I CB -0.472 37.322 38.000 -0.344 0.000 1.044 168 I HN 0.268 8.478 8.210 -0.000 0.000 0.408 169 E N 0.574 120.743 120.200 -0.052 0.000 2.051 169 E HA -0.287 4.064 4.350 0.001 0.000 0.192 169 E C 2.090 178.652 176.600 -0.063 0.000 0.991 169 E CA 1.308 57.683 56.400 -0.043 0.000 0.799 169 E CB -0.090 29.596 29.700 -0.023 0.000 0.748 169 E HN 0.247 8.607 8.360 -0.000 0.000 0.449 170 K N 0.215 120.575 120.400 -0.067 0.000 2.026 170 K HA -0.156 4.165 4.320 0.001 0.000 0.208 170 K C 1.169 177.527 176.600 -0.403 0.000 1.048 170 K CA 1.499 57.623 56.287 -0.271 0.000 0.929 170 K CB -0.077 32.208 32.500 -0.359 0.000 0.713 170 K HN 0.172 8.422 8.250 -0.000 0.000 0.439 171 Y N -1.656 118.638 120.300 -0.010 0.000 2.430 171 Y HA 0.235 4.786 4.550 0.001 0.000 0.248 171 Y C 1.430 177.316 175.900 -0.023 0.000 1.108 171 Y CA -0.195 57.897 58.100 -0.013 0.000 1.264 171 Y CB 0.969 39.424 38.460 -0.008 0.000 1.172 171 Y HN -0.155 8.125 8.280 -0.000 0.000 0.520 172 V N -0.318 119.621 119.914 0.041 0.000 2.948 172 V HA 0.159 4.279 4.120 0.001 0.000 0.234 172 V C 0.608 176.694 176.094 -0.013 0.000 1.205 172 V CA 0.448 62.749 62.300 0.000 0.000 1.234 172 V CB 0.668 32.428 31.823 -0.105 0.000 1.020 172 V HN 0.155 8.345 8.190 -0.000 0.000 0.491 173 I N 0.000 120.545 120.570 -0.041 0.000 2.984 173 I HA 0.000 4.171 4.170 0.001 0.000 0.288 173 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 173 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 173 I HN 0.000 8.210 8.210 -0.000 0.000 0.494