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 2ddy_1_A DATA FIRST_RESID 1 DATA SEQUENCE YSLFPNSPKW TSKVVTYRIV SYTRDLPHIT VDRLVSKALN MWGKEIPLHF DATA SEQUENCE RKVVWGTADI MIGFARGAHG DSYPFDGPGN TLAHAFAPGT GLGGDAHFDE DATA SEQUENCE DERWTDGSSL GINFLYAATH ELGHSLGMGH SSDPNAVMYP TYGNGDPQNF DATA SEQUENCE KLSQDDIKGI QKLYGKRSNS RKK 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 Y HA 0.000 4.556 4.550 0.010 0.000 0.201 1 Y C 0.000 175.903 175.900 0.006 0.000 1.272 1 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 1 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 2 S N 0.657 115.987 115.700 -0.616 0.000 3.341 2 S HA -0.256 3.912 4.470 -0.504 0.000 0.414 2 S C -1.711 172.829 174.600 -0.100 0.000 0.869 2 S CA 0.364 58.380 58.200 -0.308 0.000 1.349 2 S CB 0.070 63.229 63.200 -0.067 0.000 0.938 2 S HN -0.129 7.062 8.310 -1.864 0.000 0.615 3 L N 1.137 122.242 121.223 -0.197 0.000 2.313 3 L HA 0.168 4.502 4.340 -0.010 0.000 0.283 3 L C -1.037 175.595 176.870 -0.397 0.000 1.013 3 L CA -0.503 54.260 54.840 -0.130 0.000 0.816 3 L CB -0.105 41.941 42.059 -0.022 0.000 1.236 3 L HN -0.370 7.630 8.230 -0.384 0.000 0.419 4 F N 1.985 121.951 119.950 0.026 0.000 2.626 4 F HA 0.465 5.005 4.527 0.022 0.000 0.311 4 F C -1.177 174.617 175.800 -0.010 0.000 1.088 4 F CA -2.593 55.412 58.000 0.008 0.000 0.949 4 F CB 2.219 41.212 39.000 -0.011 0.000 1.322 4 F HN -0.088 8.285 8.300 0.120 0.000 0.461 5 P HA 0.016 4.475 4.420 0.066 0.000 0.258 5 P C -1.781 175.549 177.300 0.050 0.000 1.559 5 P CA -0.331 62.825 63.100 0.092 0.000 0.855 5 P CB -1.204 30.542 31.700 0.076 0.000 1.594 6 N N 0.169 118.896 118.700 0.045 0.000 2.260 6 N HA 0.160 4.879 4.740 -0.035 0.000 0.293 6 N C -1.293 174.188 175.510 -0.048 0.000 1.058 6 N CA -0.696 52.340 53.050 -0.023 0.000 0.824 6 N CB 3.326 41.778 38.487 -0.058 0.000 1.551 6 N HN -0.362 7.981 8.380 0.082 0.086 0.475 7 S N 2.369 118.016 115.700 -0.089 0.000 2.589 7 S HA 0.016 4.447 4.470 -0.065 0.000 0.306 7 S C -1.333 173.172 174.600 -0.159 0.000 1.221 7 S CA -0.792 57.346 58.200 -0.103 0.000 1.159 7 S CB 0.176 63.316 63.200 -0.100 0.000 0.990 7 S HN 0.237 8.501 8.310 -0.077 0.000 0.514 8 P HA 0.045 4.381 4.420 -0.141 0.000 0.273 8 P C -1.492 175.712 177.300 -0.161 0.000 1.428 8 P CA -0.658 62.371 63.100 -0.118 0.000 0.995 8 P CB -1.109 30.563 31.700 -0.047 0.000 1.286 9 K N 0.914 121.179 120.400 -0.225 0.000 5.333 9 K HA -0.281 4.168 4.320 -0.204 -0.252 0.821 9 K C -1.516 174.992 176.600 -0.154 0.000 2.144 9 K CA -0.065 56.124 56.287 -0.164 0.000 1.648 9 K CB -0.561 31.890 32.500 -0.082 0.000 3.100 9 K HN -0.212 7.786 8.250 -0.338 0.049 0.215 10 W N 2.775 124.114 121.300 0.064 0.000 2.089 10 W HA -0.020 4.662 4.660 0.037 0.000 0.355 10 W C 1.167 177.715 176.519 0.049 0.000 1.305 10 W CA -0.140 57.238 57.345 0.055 0.000 1.281 10 W CB -0.079 29.425 29.460 0.073 0.000 1.183 10 W HN 0.061 8.296 8.180 0.091 0.000 0.604 11 T N -2.950 111.773 114.554 0.282 0.000 3.144 11 T HA -0.077 4.351 4.350 0.130 0.000 0.249 11 T C 0.510 175.298 174.700 0.147 0.000 1.089 11 T CA 0.059 62.256 62.100 0.163 0.000 0.989 11 T CB 0.010 68.947 68.868 0.114 0.000 0.992 11 T HN 0.187 8.618 8.240 0.319 0.000 0.540 12 S N 0.749 116.557 115.700 0.180 0.000 2.549 12 S HA 0.232 4.750 4.470 0.081 0.000 0.297 12 S C -0.059 174.618 174.600 0.128 0.000 1.115 12 S CA -1.170 57.097 58.200 0.111 0.000 1.059 12 S CB 0.832 64.066 63.200 0.057 0.000 1.046 12 S HN -0.703 7.678 8.310 0.275 0.094 0.506 13 K N 2.720 123.168 120.400 0.081 0.000 2.365 13 K HA -0.054 4.347 4.320 0.135 0.000 0.199 13 K C -0.894 175.732 176.600 0.043 0.000 1.045 13 K CA 1.142 57.475 56.287 0.078 0.000 0.962 13 K CB 0.101 32.618 32.500 0.029 0.000 0.759 13 K HN 0.227 8.505 8.250 0.046 0.000 0.469 14 V N -3.425 116.494 119.914 0.008 0.000 2.735 14 V HA 0.792 5.118 4.120 -0.033 -0.226 0.310 14 V C -2.450 173.615 176.094 -0.047 0.000 1.061 14 V CA -2.779 59.506 62.300 -0.025 0.000 0.913 14 V CB 3.578 35.373 31.823 -0.048 0.000 1.005 14 V HN -0.516 7.617 8.190 0.015 0.067 0.428 15 V N 5.958 125.847 119.914 -0.041 0.000 3.155 15 V HA 0.382 4.334 4.120 -0.281 0.000 0.313 15 V C -2.053 173.978 176.094 -0.105 0.000 1.162 15 V CA -3.606 58.589 62.300 -0.175 0.000 1.048 15 V CB 4.354 36.005 31.823 -0.288 0.000 1.092 15 V HN 0.725 8.933 8.190 0.031 0.000 0.447 16 T N -0.842 113.584 114.554 -0.214 0.000 2.912 16 T HA 0.880 5.310 4.350 -0.252 -0.231 0.288 16 T C -0.868 173.757 174.700 -0.125 0.000 1.030 16 T CA -2.393 59.578 62.100 -0.215 0.000 1.020 16 T CB 2.576 71.307 68.868 -0.229 0.000 1.056 16 T HN -0.163 7.859 8.240 -0.363 0.000 0.480 17 Y N -2.836 117.432 120.300 -0.053 0.000 2.499 17 Y HA 0.753 5.450 4.550 -0.075 -0.192 0.347 17 Y C -2.383 173.490 175.900 -0.045 0.000 0.987 17 Y CA -2.936 55.131 58.100 -0.054 0.000 1.044 17 Y CB 3.249 41.683 38.460 -0.043 0.000 1.245 17 Y HN 0.613 8.388 8.280 -0.842 0.000 0.461 18 R N 0.385 120.956 120.500 0.118 0.000 2.569 18 R HA 0.394 4.770 4.340 0.059 0.000 0.293 18 R C -2.088 174.231 176.300 0.031 0.000 1.186 18 R CA -0.912 55.216 56.100 0.047 0.000 0.956 18 R CB 3.299 33.586 30.300 -0.023 0.000 1.196 18 R HN 0.603 8.851 8.270 0.124 0.097 0.444 19 I N 8.656 129.224 120.570 -0.004 0.000 2.270 19 I HA 0.128 4.420 4.170 -0.122 -0.196 0.300 19 I C 0.510 176.490 176.117 -0.227 0.000 1.186 19 I CA 0.294 61.472 61.300 -0.204 0.000 1.431 19 I CB -1.806 35.925 38.000 -0.449 0.000 1.485 19 I HN 0.667 8.930 8.210 0.088 0.000 0.650 20 V N 2.504 122.382 119.914 -0.060 0.000 2.343 20 V HA -0.315 3.809 4.120 0.008 0.000 0.247 20 V C -0.145 175.984 176.094 0.058 0.000 1.051 20 V CA 2.404 64.711 62.300 0.013 0.000 1.036 20 V CB -0.148 31.708 31.823 0.056 0.000 0.654 20 V HN 0.138 8.315 8.190 -0.021 0.000 0.451 21 S N -1.219 114.527 115.700 0.077 0.000 2.634 21 S HA 0.199 4.808 4.470 0.232 0.000 0.296 21 S C -1.857 172.826 174.600 0.138 0.000 1.104 21 S CA -1.409 56.910 58.200 0.199 0.000 0.920 21 S CB 1.777 65.127 63.200 0.251 0.000 1.111 21 S HN -0.866 7.403 8.310 0.015 0.051 0.493 22 Y N -0.678 119.655 120.300 0.055 0.000 2.581 22 Y HA 0.172 4.283 4.550 -0.733 0.000 0.345 22 Y C -0.703 174.816 175.900 -0.635 0.000 1.036 22 Y CA -0.738 57.133 58.100 -0.382 0.000 1.042 22 Y CB 3.547 41.974 38.460 -0.054 0.000 1.289 22 Y HN 0.111 8.541 8.280 0.250 0.000 0.471 23 T N 0.836 114.760 114.554 -1.049 0.000 2.681 23 T HA -0.098 4.080 4.350 -0.287 0.000 0.333 23 T C 0.081 174.673 174.700 -0.180 0.000 1.049 23 T CA 0.268 62.057 62.100 -0.518 0.000 1.002 23 T CB 1.320 69.858 68.868 -0.550 0.000 1.161 23 T HN 0.137 7.087 8.240 -2.150 0.000 0.519 24 R N -1.560 118.895 120.500 -0.075 0.000 2.650 24 R HA 0.241 4.525 4.340 -0.093 0.000 0.212 24 R C 0.967 177.235 176.300 -0.053 0.000 0.904 24 R CA 0.322 56.391 56.100 -0.052 0.000 1.021 24 R CB 1.162 31.470 30.300 0.014 0.000 1.519 24 R HN 0.283 8.551 8.270 -0.003 0.000 0.639 25 D N 0.390 120.799 120.400 0.014 0.000 2.149 25 D HA -0.118 4.529 4.640 0.010 0.000 0.198 25 D C 0.320 176.596 176.300 -0.039 0.000 0.990 25 D CA 2.506 56.521 54.000 0.025 0.000 0.839 25 D CB 0.932 41.808 40.800 0.126 0.000 0.948 25 D HN 0.064 8.485 8.370 0.084 0.000 0.460 26 L N -5.436 115.726 121.223 -0.102 0.000 2.370 26 L HA 0.551 4.802 4.340 -0.148 0.000 0.266 26 L C -2.688 173.997 176.870 -0.309 0.000 1.002 26 L CA -3.006 51.723 54.840 -0.185 0.000 0.818 26 L CB 1.207 43.142 42.059 -0.207 0.000 1.325 26 L HN -0.811 7.305 8.230 -0.117 0.044 0.418 27 P HA 0.212 4.221 4.420 -0.684 0.000 0.274 27 P C 0.466 177.460 177.300 -0.509 0.000 1.246 27 P CA -1.181 61.622 63.100 -0.495 0.000 0.795 27 P CB 1.676 33.174 31.700 -0.338 0.000 1.006 28 H N 0.851 119.770 119.070 -0.251 0.000 2.387 28 H HA -0.304 4.145 4.556 -0.179 0.000 0.299 28 H C 2.549 177.778 175.328 -0.165 0.000 1.090 28 H CA 3.955 59.826 56.048 -0.295 0.000 1.332 28 H CB -0.402 28.964 29.762 -0.660 0.000 1.386 28 H HN 0.382 7.572 8.280 -1.816 0.000 0.516 29 I N -0.421 120.099 120.570 -0.084 0.000 2.286 29 I HA -0.361 3.801 4.170 -0.014 0.000 0.248 29 I C 1.427 177.490 176.117 -0.089 0.000 1.115 29 I CA 3.333 64.598 61.300 -0.058 0.000 1.392 29 I CB -0.057 37.910 38.000 -0.056 0.000 1.065 29 I HN 0.137 8.243 8.210 -0.140 0.020 0.418 30 T N 2.443 116.901 114.554 -0.159 0.000 2.777 30 T HA -0.317 3.950 4.350 -0.139 0.000 0.266 30 T C 1.742 176.262 174.700 -0.300 0.000 1.040 30 T CA 4.424 66.403 62.100 -0.202 0.000 1.141 30 T CB -0.475 68.255 68.868 -0.230 0.000 0.868 30 T HN -0.450 7.499 8.240 -0.201 0.171 0.444 31 V N 2.544 122.242 119.914 -0.361 0.000 2.252 31 V HA -0.551 2.991 4.120 -0.963 0.000 0.249 31 V C 1.589 177.617 176.094 -0.110 0.000 1.056 31 V CA 5.260 67.315 62.300 -0.408 0.000 1.022 31 V CB -0.733 30.989 31.823 -0.169 0.000 0.641 31 V HN 0.392 8.373 8.190 -0.348 0.000 0.445 32 D N -1.126 119.276 120.400 0.002 0.000 2.117 32 D HA -0.290 4.353 4.640 0.004 0.000 0.197 32 D C 2.284 178.574 176.300 -0.016 0.000 0.987 32 D CA 3.570 57.582 54.000 0.020 0.000 0.829 32 D CB 0.063 40.909 40.800 0.077 0.000 0.961 32 D HN 0.300 8.583 8.370 0.032 0.107 0.460 33 R N -0.920 119.564 120.500 -0.026 0.000 2.081 33 R HA -0.219 4.124 4.340 0.005 0.000 0.235 33 R C 2.832 179.138 176.300 0.011 0.000 1.131 33 R CA 2.507 58.600 56.100 -0.010 0.000 0.960 33 R CB -0.429 29.858 30.300 -0.021 0.000 0.856 33 R HN 0.215 8.345 8.270 -0.042 0.114 0.436 34 L N 0.038 121.263 121.223 0.003 0.000 2.072 34 L HA -0.223 4.191 4.340 0.123 0.000 0.205 34 L C 1.753 178.730 176.870 0.179 0.000 1.079 34 L CA 2.836 57.744 54.840 0.113 0.000 0.752 34 L CB -0.821 41.310 42.059 0.119 0.000 0.906 34 L HN 0.488 8.575 8.230 -0.071 0.100 0.436 35 V N 0.811 120.810 119.914 0.142 0.000 2.287 35 V HA -0.584 3.571 4.120 0.059 0.000 0.248 35 V C 2.021 178.076 176.094 -0.066 0.000 1.053 35 V CA 4.927 67.240 62.300 0.021 0.000 1.027 35 V CB -0.718 31.059 31.823 -0.077 0.000 0.646 35 V HN 0.684 8.830 8.190 0.109 0.110 0.447 36 S N -0.805 114.861 115.700 -0.057 0.000 2.368 36 S HA -0.333 4.096 4.470 -0.067 0.000 0.224 36 S C 1.964 176.590 174.600 0.043 0.000 1.029 36 S CA 3.813 61.999 58.200 -0.025 0.000 0.988 36 S CB -0.215 62.988 63.200 0.005 0.000 0.838 36 S HN 0.580 8.741 8.310 -0.054 0.116 0.462 37 K N 1.099 121.537 120.400 0.063 0.000 2.025 37 K HA -0.308 4.057 4.320 0.076 0.000 0.207 37 K C 2.240 178.914 176.600 0.123 0.000 1.049 37 K CA 3.182 59.521 56.287 0.086 0.000 0.933 37 K CB -0.000 32.549 32.500 0.083 0.000 0.714 37 K HN 0.060 8.235 8.250 0.058 0.110 0.438 38 A N 0.635 123.553 122.820 0.164 0.000 1.883 38 A HA -0.259 4.240 4.320 0.299 0.000 0.217 38 A C 2.211 179.946 177.584 0.252 0.000 1.186 38 A CA 3.175 55.359 52.037 0.246 0.000 0.624 38 A CB -0.554 18.595 19.000 0.247 0.000 0.822 38 A HN 0.242 8.368 8.150 0.144 0.110 0.444 39 L N -2.547 118.721 121.223 0.075 0.000 2.093 39 L HA -0.463 3.857 4.340 -0.034 0.000 0.208 39 L C 2.014 179.013 176.870 0.215 0.000 1.085 39 L CA 2.860 57.652 54.840 -0.081 0.000 0.755 39 L CB -0.494 41.224 42.059 -0.568 0.000 0.904 39 L HN 0.499 8.618 8.230 0.004 0.114 0.435 40 N N -0.228 118.596 118.700 0.207 0.000 2.166 40 N HA -0.313 4.580 4.740 0.254 0.000 0.186 40 N C 1.897 177.494 175.510 0.146 0.000 1.019 40 N CA 3.226 56.392 53.050 0.193 0.000 0.856 40 N CB -0.005 38.552 38.487 0.116 0.000 0.993 40 N HN 0.488 8.833 8.380 0.137 0.117 0.426 41 M N -0.514 119.161 119.600 0.124 0.000 2.229 41 M HA -0.346 4.137 4.480 0.005 0.000 0.264 41 M C 1.385 177.692 176.300 0.011 0.000 1.063 41 M CA 4.131 59.457 55.300 0.044 0.000 1.114 41 M CB -0.046 32.568 32.600 0.024 0.000 1.387 41 M HN -0.212 8.046 8.290 0.150 0.122 0.420 42 W N -2.519 118.806 121.300 0.041 0.000 2.378 42 W HA -0.224 4.445 4.660 0.015 0.000 0.313 42 W C 2.750 179.308 176.519 0.066 0.000 1.197 42 W CA 2.601 59.970 57.345 0.039 0.000 1.304 42 W CB -0.083 29.385 29.460 0.013 0.000 1.148 42 W HN -0.301 7.996 8.180 0.374 0.108 0.494 43 G N -2.724 106.308 108.800 0.386 0.000 2.559 43 G HA2 -0.344 3.891 3.960 0.179 0.000 0.216 43 G HA3 -0.344 3.730 3.960 0.189 0.000 0.216 43 G C 0.487 175.408 174.900 0.036 0.000 1.126 43 G CA 1.076 46.296 45.100 0.200 0.000 0.778 43 G HN 0.564 9.035 8.290 0.492 0.114 0.543 44 K N -0.610 119.812 120.400 0.037 0.000 2.147 44 K HA -0.186 4.124 4.320 -0.015 0.000 0.205 44 K C 1.215 177.793 176.600 -0.036 0.000 1.049 44 K CA 2.234 58.514 56.287 -0.012 0.000 0.936 44 K CB -0.189 32.298 32.500 -0.022 0.000 0.722 44 K HN -0.100 8.082 8.250 0.080 0.116 0.446 45 E N -4.388 115.781 120.200 -0.052 0.000 2.389 45 E HA 0.029 4.342 4.350 -0.062 0.000 0.199 45 E C -0.147 176.390 176.600 -0.105 0.000 0.978 45 E CA 0.524 56.877 56.400 -0.078 0.000 0.912 45 E CB 1.734 31.366 29.700 -0.115 0.000 0.907 45 E HN -0.439 7.754 8.360 -0.029 0.149 0.494 46 I N -7.227 113.270 120.570 -0.121 0.000 2.582 46 I HA 0.577 4.619 4.170 -0.214 0.000 0.292 46 I C -2.071 173.988 176.117 -0.097 0.000 1.066 46 I CA -3.538 57.627 61.300 -0.225 0.000 1.053 46 I CB 1.489 39.133 38.000 -0.592 0.000 1.241 46 I HN -0.934 7.135 8.210 -0.055 0.108 0.421 47 P HA 0.061 4.494 4.420 0.022 0.000 0.269 47 P C -1.232 176.146 177.300 0.130 0.000 1.461 47 P CA -0.347 62.788 63.100 0.058 0.000 0.809 47 P CB -1.547 30.213 31.700 0.099 0.000 1.503 48 L N 1.142 122.377 121.223 0.019 0.000 2.349 48 L HA 0.060 4.626 4.340 0.113 -0.158 0.275 48 L C -1.297 175.286 176.870 -0.480 0.000 1.115 48 L CA -0.648 54.190 54.840 -0.005 0.000 0.820 48 L CB 1.412 43.556 42.059 0.141 0.000 1.135 48 L HN -0.266 7.841 8.230 -0.053 0.091 0.445 49 H N 3.352 122.033 119.070 -0.648 0.000 2.737 49 H HA 0.316 4.068 4.556 -1.340 0.000 0.358 49 H C -1.190 173.561 175.328 -0.961 0.000 1.187 49 H CA -0.588 54.904 56.048 -0.927 0.000 1.221 49 H CB 3.629 33.170 29.762 -0.368 0.000 1.799 49 H HN 0.399 8.621 8.280 -0.095 0.000 0.568 50 F N -2.724 117.350 119.950 0.207 0.000 2.601 50 F HA 0.828 5.610 4.527 0.124 -0.180 0.309 50 F C -0.723 175.220 175.800 0.239 0.000 1.089 50 F CA -1.487 56.642 58.000 0.214 0.000 0.940 50 F CB 3.350 42.517 39.000 0.277 0.000 1.273 50 F HN 0.021 8.102 8.300 -0.365 0.000 0.450 51 R N -0.170 120.436 120.500 0.176 0.000 2.817 51 R HA 0.339 4.712 4.340 0.055 0.000 0.268 51 R C -2.236 173.582 176.300 -0.804 0.000 1.027 51 R CA -1.622 54.404 56.100 -0.122 0.000 0.928 51 R CB 4.881 35.132 30.300 -0.083 0.000 1.228 51 R HN 0.762 9.089 8.270 0.095 0.000 0.469 52 K N 1.569 121.566 120.400 -0.672 0.000 2.123 52 K HA 0.482 4.298 4.320 -1.111 -0.163 0.259 52 K C 0.291 176.694 176.600 -0.328 0.000 0.960 52 K CA -1.649 54.215 56.287 -0.706 0.000 0.872 52 K CB 1.665 33.931 32.500 -0.390 0.000 1.079 52 K HN 0.061 8.124 8.250 -0.311 0.000 0.440 53 V N 3.512 123.267 119.914 -0.265 0.000 3.319 53 V HA 0.013 4.060 4.120 -0.122 0.000 0.303 53 V C -0.153 175.884 176.094 -0.095 0.000 1.094 53 V CA 0.367 62.580 62.300 -0.145 0.000 1.106 53 V CB 0.635 32.384 31.823 -0.123 0.000 1.099 53 V HN 0.281 8.286 8.190 -0.310 0.000 0.476 54 V N -3.086 116.812 119.914 -0.027 0.000 2.908 54 V HA 0.155 4.271 4.120 -0.008 0.000 0.240 54 V C -0.069 176.063 176.094 0.064 0.000 1.117 54 V CA 0.238 62.560 62.300 0.036 0.000 1.133 54 V CB 0.364 32.246 31.823 0.100 0.000 0.857 54 V HN 0.169 8.356 8.190 -0.005 0.000 0.478 55 W N -0.211 121.075 121.300 -0.023 0.000 2.288 55 W HA 0.143 4.798 4.660 -0.007 0.000 0.287 55 W C -1.613 174.895 176.519 -0.017 0.000 1.046 55 W CA 0.253 57.590 57.345 -0.014 0.000 1.074 55 W CB 1.142 30.596 29.460 -0.010 0.000 0.955 55 W HN -0.529 7.758 8.180 0.180 0.000 0.277 56 G N 1.371 110.222 108.800 0.086 0.000 2.340 56 G HA2 -0.033 3.993 3.960 0.110 0.000 0.300 56 G HA3 -0.033 3.970 3.960 0.071 0.000 0.300 56 G C -2.565 172.331 174.900 -0.006 0.000 1.488 56 G CA 0.014 45.154 45.100 0.068 0.000 0.878 56 G HN -0.339 7.923 8.290 -0.047 0.000 0.618 57 T N 0.750 115.305 114.554 0.001 0.000 2.916 57 T HA -0.007 4.329 4.350 -0.024 0.000 0.303 57 T C -0.579 174.100 174.700 -0.035 0.000 1.025 57 T CA 0.703 62.795 62.100 -0.014 0.000 1.142 57 T CB 1.116 69.986 68.868 0.004 0.000 0.947 57 T HN -0.096 8.154 8.240 0.018 0.000 0.544 58 A N 6.019 128.810 122.820 -0.050 0.000 2.257 58 A HA -0.055 4.198 4.320 -0.111 0.000 0.289 58 A C -0.591 176.943 177.584 -0.084 0.000 1.095 58 A CA -1.228 50.758 52.037 -0.087 0.000 0.836 58 A CB 2.192 21.139 19.000 -0.089 0.000 1.111 58 A HN -0.047 8.084 8.150 -0.033 0.000 0.497 59 D N -2.017 118.268 120.400 -0.191 0.000 2.224 59 D HA -0.202 4.374 4.640 -0.107 0.000 0.205 59 D C 0.012 176.258 176.300 -0.089 0.000 0.965 59 D CA 3.474 57.301 54.000 -0.289 0.000 0.852 59 D CB 1.025 41.311 40.800 -0.857 0.000 0.947 59 D HN -0.044 8.182 8.370 -0.239 0.000 0.494 60 I N -0.129 120.406 120.570 -0.058 0.000 2.479 60 I HA 0.135 4.383 4.170 0.130 0.000 0.279 60 I C -1.655 174.496 176.117 0.056 0.000 1.102 60 I CA -1.052 60.286 61.300 0.063 0.000 1.196 60 I CB 0.196 38.234 38.000 0.064 0.000 1.427 60 I HN -0.148 7.987 8.210 -0.126 0.000 0.503 61 M N 7.072 126.704 119.600 0.053 0.000 2.246 61 M HA 0.209 4.914 4.480 0.043 -0.199 0.350 61 M C -1.880 174.447 176.300 0.045 0.000 1.406 61 M CA 0.716 56.046 55.300 0.050 0.000 1.089 61 M CB 1.140 33.775 32.600 0.058 0.000 1.782 61 M HN 0.784 9.556 8.290 0.073 -0.438 0.457 62 I N 6.155 126.743 120.570 0.031 0.000 2.406 62 I HA 0.754 5.137 4.170 0.030 -0.196 0.290 62 I C -1.343 174.768 176.117 -0.011 0.000 0.999 62 I CA -1.555 59.738 61.300 -0.012 0.000 1.124 62 I CB 2.447 40.398 38.000 -0.083 0.000 1.289 62 I HN 0.662 8.775 8.210 0.025 0.112 0.441 63 G N 4.707 113.517 108.800 0.015 0.000 2.660 63 G HA2 0.498 4.551 3.960 0.156 0.000 0.294 63 G HA3 0.498 4.585 3.960 0.212 0.000 0.294 63 G C -2.526 172.273 174.900 -0.168 0.000 1.369 63 G CA -1.325 43.820 45.100 0.075 0.000 0.912 63 G HN 0.084 8.407 8.290 0.054 0.000 0.479 64 F N -1.442 118.572 119.950 0.106 0.000 2.576 64 F HA 0.947 5.820 4.527 0.218 -0.215 0.313 64 F C -1.149 174.728 175.800 0.128 0.000 1.078 64 F CA -2.487 55.591 58.000 0.130 0.000 0.921 64 F CB 4.220 43.254 39.000 0.056 0.000 1.232 64 F HN 0.089 8.677 8.300 0.480 0.000 0.459 65 A N 0.380 123.374 122.820 0.290 0.000 2.564 65 A HA 0.436 4.881 4.320 0.209 0.000 0.288 65 A C -2.600 175.052 177.584 0.113 0.000 1.164 65 A CA -0.920 51.245 52.037 0.214 0.000 0.712 65 A CB 3.891 23.053 19.000 0.271 0.000 1.303 65 A HN 0.706 9.009 8.150 0.256 0.000 0.418 66 R N 1.616 122.169 120.500 0.089 0.000 2.681 66 R HA 0.349 4.804 4.340 0.021 -0.103 0.277 66 R C -0.649 175.676 176.300 0.041 0.000 1.563 66 R CA -1.375 54.756 56.100 0.053 0.000 1.673 66 R CB 1.106 31.450 30.300 0.073 0.000 1.258 66 R HN 0.500 8.836 8.270 0.111 0.000 0.650 67 G N 1.214 110.032 108.800 0.030 0.000 3.421 67 G HA2 -0.359 3.718 3.960 0.085 0.000 0.656 67 G HA3 -0.359 3.632 3.960 0.052 0.000 0.656 67 G C -1.647 173.305 174.900 0.087 0.000 1.007 67 G CA -0.042 45.097 45.100 0.064 0.000 0.811 67 G HN -0.275 8.056 8.290 0.025 -0.026 0.433 68 A N 4.047 126.931 122.820 0.107 0.000 4.207 68 A HA -0.333 4.173 4.320 0.084 -0.136 0.604 68 A C -2.982 174.673 177.584 0.118 0.000 0.810 68 A CA 1.392 53.486 52.037 0.097 0.000 0.449 68 A CB 0.476 19.544 19.000 0.113 0.000 3.445 68 A HN 0.159 8.290 8.150 0.132 0.098 0.518 69 H N -3.156 115.998 119.070 0.140 0.000 2.917 69 H HA 0.053 4.663 4.556 0.091 0.000 0.299 69 H C -1.036 174.334 175.328 0.069 0.000 1.418 69 H CA -1.819 54.289 56.048 0.100 0.000 1.138 69 H CB 1.581 31.396 29.762 0.088 0.000 1.830 69 H HN -0.150 8.299 8.280 0.283 0.000 0.514 70 G N -0.157 108.728 108.800 0.143 0.000 3.197 70 G HA2 -0.071 3.918 3.960 0.049 0.000 0.257 70 G HA3 -0.071 3.907 3.960 0.030 0.000 0.257 70 G C -1.396 173.466 174.900 -0.063 0.000 0.835 70 G CA 0.545 45.666 45.100 0.035 0.000 2.001 70 G HN 0.350 8.732 8.290 0.153 0.000 0.625 71 D N 0.806 121.144 120.400 -0.103 0.000 2.714 71 D HA 0.163 4.708 4.640 -0.158 0.000 0.278 71 D C 0.445 176.623 176.300 -0.203 0.000 1.102 71 D CA -1.483 52.408 54.000 -0.181 0.000 1.108 71 D CB 3.133 43.727 40.800 -0.344 0.000 1.444 71 D HN -0.820 7.543 8.370 0.000 0.006 0.568 72 S N -0.977 114.484 115.700 -0.399 0.000 2.383 72 S HA -0.179 3.987 4.470 -0.507 0.000 0.229 72 S C -0.050 174.140 174.600 -0.682 0.000 1.030 72 S CA 1.823 59.606 58.200 -0.694 0.000 1.002 72 S CB 0.086 62.606 63.200 -1.133 0.000 0.829 72 S HN 0.156 8.211 8.310 -0.426 0.000 0.467 73 Y N 1.024 121.261 120.300 -0.104 0.000 2.322 73 Y HA 0.376 4.879 4.550 -0.078 0.000 0.324 73 Y C -2.616 173.295 175.900 0.017 0.000 1.027 73 Y CA -4.256 53.773 58.100 -0.120 0.000 1.179 73 Y CB 0.480 38.752 38.460 -0.313 0.000 1.136 73 Y HN -0.755 7.385 8.280 -0.454 -0.133 0.449 74 P HA 0.084 4.688 4.420 0.306 0.000 0.271 74 P C -1.147 176.207 177.300 0.091 0.000 1.220 74 P CA -0.576 62.635 63.100 0.184 0.000 0.768 74 P CB 0.539 32.333 31.700 0.156 0.000 0.848 75 F N 1.730 121.684 119.950 0.007 0.000 2.587 75 F HA -0.178 4.396 4.527 0.078 0.000 0.319 75 F C 1.060 176.856 175.800 -0.006 0.000 1.253 75 F CA 0.374 58.359 58.000 -0.026 0.000 1.345 75 F CB 0.926 39.806 39.000 -0.199 0.000 1.172 75 F HN -0.024 8.240 8.300 -0.059 0.000 0.588 76 D N -2.050 118.514 120.400 0.272 0.000 2.469 76 D HA 0.047 4.754 4.640 0.111 0.000 0.240 76 D C 0.831 177.173 176.300 0.070 0.000 1.087 76 D CA 0.220 54.300 54.000 0.133 0.000 0.876 76 D CB 2.558 43.426 40.800 0.114 0.000 1.160 76 D HN 0.322 8.920 8.370 0.380 0.000 0.497 77 G N 1.910 110.728 108.800 0.030 0.000 2.516 77 G HA2 -0.246 3.867 3.960 -0.054 0.000 0.220 77 G HA3 -0.246 3.758 3.960 -0.004 -0.047 0.220 77 G C -2.712 172.155 174.900 -0.055 0.000 1.165 77 G CA -0.493 44.592 45.100 -0.025 0.000 1.013 77 G HN -0.177 8.421 8.290 0.038 -0.285 0.590 78 P HA -0.054 4.301 4.420 -0.108 0.000 0.273 78 P C -1.145 176.128 177.300 -0.046 0.000 1.428 78 P CA -0.202 62.856 63.100 -0.070 0.000 0.995 78 P CB -1.405 30.258 31.700 -0.062 0.000 1.286 79 G N 5.561 114.333 108.800 -0.048 0.000 2.369 79 G HA2 -0.251 3.693 3.960 -0.026 0.000 0.295 79 G HA3 -0.251 3.702 3.960 -0.011 0.000 0.295 79 G C -2.326 172.571 174.900 -0.004 0.000 1.298 79 G CA -0.473 44.613 45.100 -0.022 0.000 0.940 79 G HN -0.431 8.313 8.290 -0.076 -0.499 0.536 80 N N -2.673 116.032 118.700 0.008 0.000 1.170 80 N HA -0.330 4.418 4.740 0.014 0.000 0.121 80 N C -0.675 174.848 175.510 0.022 0.000 0.786 80 N CA 1.661 54.723 53.050 0.019 0.000 0.876 80 N CB -0.112 38.394 38.487 0.032 0.000 1.094 80 N HN 0.133 8.517 8.380 0.006 0.000 0.586 81 T N 3.100 117.687 114.554 0.054 0.000 2.888 81 T HA -0.008 4.361 4.350 0.031 0.000 0.301 81 T C -0.331 174.427 174.700 0.097 0.000 1.001 81 T CA 1.157 63.307 62.100 0.084 0.000 1.147 81 T CB 0.247 69.207 68.868 0.154 0.000 0.931 81 T HN 0.102 8.374 8.240 0.053 0.000 0.541 82 L N 3.841 125.085 121.223 0.035 0.000 2.470 82 L HA 0.161 4.574 4.340 -0.085 -0.124 0.219 82 L C -0.399 176.494 176.870 0.038 0.000 1.071 82 L CA 0.927 55.761 54.840 -0.010 0.000 0.850 82 L CB 1.047 43.085 42.059 -0.035 0.000 1.040 82 L HN 0.350 8.575 8.230 -0.007 0.000 0.475 83 A N -6.052 116.792 122.820 0.040 0.000 2.612 83 A HA 0.235 4.628 4.320 0.025 -0.057 0.293 83 A C -2.227 175.291 177.584 -0.110 0.000 1.075 83 A CA -0.356 51.601 52.037 -0.134 0.000 0.680 83 A CB 2.474 21.094 19.000 -0.633 0.000 1.279 83 A HN -0.738 7.418 8.150 0.009 0.000 0.411 84 H N -2.853 116.134 119.070 -0.137 0.000 3.012 84 H HA 0.364 4.730 4.556 -0.291 0.016 0.367 84 H C -2.857 172.112 175.328 -0.598 0.000 1.211 84 H CA -1.468 54.399 56.048 -0.301 0.000 1.139 84 H CB 2.367 32.010 29.762 -0.198 0.000 1.838 84 H HN 0.724 8.689 8.280 -0.562 -0.022 0.550 85 A N -0.333 122.172 122.820 -0.526 0.000 2.569 85 A HA 0.618 4.224 4.320 -1.367 -0.106 0.290 85 A C -2.165 174.898 177.584 -0.867 0.000 1.136 85 A CA -1.247 50.262 52.037 -0.880 0.000 0.710 85 A CB 3.555 22.270 19.000 -0.475 0.000 1.303 85 A HN 0.418 8.334 8.150 -0.390 0.000 0.413 86 F N -2.047 117.808 119.950 -0.158 0.000 2.538 86 F HA 0.367 4.760 4.527 -0.224 0.000 0.325 86 F C -1.077 174.602 175.800 -0.203 0.000 1.066 86 F CA -1.952 55.934 58.000 -0.190 0.000 0.946 86 F CB 3.355 42.253 39.000 -0.170 0.000 1.199 86 F HN 0.246 8.136 8.300 -0.683 0.000 0.473 87 A N 0.340 123.109 122.820 -0.085 0.000 2.425 87 A HA 0.187 4.382 4.320 -0.208 0.000 0.242 87 A C -0.878 176.576 177.584 -0.217 0.000 1.077 87 A CA -1.840 50.088 52.037 -0.183 0.000 0.781 87 A CB -0.299 18.579 19.000 -0.202 0.000 1.020 87 A HN 0.159 8.283 8.150 -0.044 0.000 0.494 88 P HA -0.045 3.964 4.420 -0.634 0.030 0.274 88 P C -0.650 176.339 177.300 -0.517 0.000 1.231 88 P CA -0.095 62.504 63.100 -0.836 0.000 0.790 88 P CB 0.193 30.758 31.700 -1.891 0.000 0.951 89 G N -0.751 107.846 108.800 -0.339 0.000 3.198 89 G HA2 -0.152 3.760 3.960 -0.080 0.000 0.228 89 G HA3 -0.152 3.746 3.960 -0.103 0.000 0.228 89 G C -1.316 173.618 174.900 0.057 0.000 1.499 89 G CA -0.424 44.620 45.100 -0.094 0.000 1.104 89 G HN -0.153 7.953 8.290 -0.307 0.000 0.563 90 T N -1.178 113.517 114.554 0.236 0.000 0.541 90 T HA -0.410 4.144 4.350 0.340 0.000 0.774 90 T C 0.749 175.531 174.700 0.136 0.000 0.992 90 T CA 1.145 63.381 62.100 0.226 0.000 4.077 90 T CB 0.342 69.291 68.868 0.135 0.000 2.303 90 T HN -0.386 8.076 8.240 0.370 0.000 0.398 91 G N 0.881 109.741 108.800 0.099 0.000 2.528 91 G HA2 -0.430 3.545 3.960 0.024 0.000 0.262 91 G HA3 -0.430 3.534 3.960 0.005 0.000 0.262 91 G C 0.267 175.188 174.900 0.035 0.000 1.200 91 G CA 0.340 45.462 45.100 0.036 0.000 0.951 91 G HN 0.183 8.529 8.290 0.094 0.000 0.566 92 L N 5.263 126.459 121.223 -0.045 0.000 2.261 92 L HA -0.059 4.419 4.340 -0.055 -0.171 0.216 92 L C 1.057 177.940 176.870 0.022 0.000 1.114 92 L CA 1.170 55.950 54.840 -0.100 0.000 0.777 92 L CB 0.560 42.416 42.059 -0.340 0.000 0.910 92 L HN 0.169 8.352 8.230 -0.079 0.000 0.440 93 G N -5.063 103.761 108.800 0.040 0.000 2.321 93 G HA2 -0.319 3.747 3.960 0.073 0.000 0.237 93 G HA3 -0.319 3.702 3.960 0.025 -0.046 0.237 93 G C -0.208 174.826 174.900 0.223 0.000 1.282 93 G CA 0.934 46.084 45.100 0.083 0.000 0.886 93 G HN -0.727 7.547 8.290 -0.007 0.012 0.528 94 G N 5.014 113.905 108.800 0.151 0.000 2.267 94 G HA2 -0.445 3.620 3.960 0.034 0.000 0.257 94 G HA3 -0.445 3.849 3.960 0.557 0.000 0.257 94 G C -0.212 174.796 174.900 0.181 0.000 0.998 94 G CA 0.300 45.531 45.100 0.218 0.000 0.620 94 G HN 0.080 8.214 8.290 0.042 0.181 0.529 95 D N 3.749 124.284 120.400 0.225 0.000 2.357 95 D HA 0.143 4.921 4.640 0.069 -0.096 0.242 95 D C -1.901 174.265 176.300 -0.224 0.000 1.153 95 D CA 1.101 55.162 54.000 0.102 0.000 0.918 95 D CB 0.980 41.883 40.800 0.173 0.000 1.181 95 D HN -0.549 7.996 8.370 0.369 0.047 0.435 96 A N -1.517 121.148 122.820 -0.259 0.000 2.515 96 A HA 0.565 4.587 4.320 -0.695 -0.119 0.298 96 A C -2.356 175.128 177.584 -0.166 0.000 1.059 96 A CA -1.238 50.569 52.037 -0.384 0.000 0.698 96 A CB 3.805 22.668 19.000 -0.229 0.000 1.289 96 A HN 0.688 8.780 8.150 -0.097 0.000 0.404 97 H N -0.348 118.485 119.070 -0.394 0.000 2.851 97 H HA 0.960 5.749 4.556 0.000 -0.232 0.372 97 H C -1.462 173.674 175.328 -0.321 0.000 1.158 97 H CA -2.631 53.319 56.048 -0.164 0.000 1.159 97 H CB 4.759 34.505 29.762 -0.026 0.000 1.757 97 H HN 0.586 8.524 8.280 -0.570 0.000 0.546 98 F N -0.890 119.002 119.950 -0.097 0.000 2.588 98 F HA 0.212 4.639 4.527 -0.167 0.000 0.310 98 F C -1.998 173.547 175.800 -0.424 0.000 1.082 98 F CA -1.012 56.812 58.000 -0.292 0.000 0.929 98 F CB 4.219 42.797 39.000 -0.704 0.000 1.254 98 F HN 0.903 9.304 8.300 0.168 0.000 0.455 99 D N 1.925 122.032 120.400 -0.488 0.000 2.428 99 D HA 0.297 4.660 4.640 -0.723 -0.157 0.221 99 D C 1.215 177.664 176.300 0.249 0.000 1.123 99 D CA -1.170 52.476 54.000 -0.590 0.000 0.869 99 D CB 0.625 40.838 40.800 -0.979 0.000 1.032 99 D HN 0.002 8.343 8.370 -0.049 0.000 0.506 100 E N 8.008 128.416 120.200 0.347 0.000 2.267 100 E HA -0.367 4.474 4.350 0.819 0.000 0.197 100 E C 0.342 177.081 176.600 0.232 0.000 0.998 100 E CA 2.733 59.406 56.400 0.455 0.000 0.830 100 E CB 0.035 29.915 29.700 0.300 0.000 0.751 100 E HN 0.704 9.066 8.360 0.189 0.111 0.491 101 D N -2.405 118.041 120.400 0.077 0.000 2.218 101 D HA -0.175 4.476 4.640 0.017 0.000 0.204 101 D C 0.234 176.482 176.300 -0.086 0.000 0.976 101 D CA 1.667 55.663 54.000 -0.006 0.000 0.853 101 D CB 0.433 41.213 40.800 -0.034 0.000 0.939 101 D HN -0.645 7.727 8.370 0.049 0.027 0.481 102 E N -0.612 119.479 120.200 -0.180 0.000 2.259 102 E HA -0.049 4.123 4.350 -0.298 0.000 0.281 102 E C -1.065 175.148 176.600 -0.646 0.000 1.037 102 E CA -0.357 55.789 56.400 -0.422 0.000 0.854 102 E CB 0.659 30.015 29.700 -0.574 0.000 1.051 102 E HN -0.590 7.539 8.360 -0.070 0.188 0.409 103 R N 6.314 126.551 120.500 -0.438 0.000 2.446 103 R HA -0.129 4.286 4.340 -0.163 -0.173 0.325 103 R C -0.214 175.869 176.300 -0.362 0.000 0.997 103 R CA 0.540 56.468 56.100 -0.287 0.000 1.010 103 R CB 0.033 30.240 30.300 -0.155 0.000 0.946 103 R HN 0.179 8.225 8.270 -0.374 0.000 0.422 104 W N 6.907 128.264 121.300 0.095 0.000 2.449 104 W HA 0.499 5.441 4.660 0.187 -0.171 0.331 104 W C 0.214 176.803 176.519 0.116 0.000 1.119 104 W CA -0.710 56.730 57.345 0.159 0.000 1.240 104 W CB 1.912 31.516 29.460 0.241 0.000 1.251 104 W HN 0.403 9.012 8.180 0.115 -0.360 0.576 105 T N 2.163 116.954 114.554 0.394 0.000 2.923 105 T HA 0.300 4.755 4.350 0.174 0.000 0.311 105 T C -0.349 174.518 174.700 0.277 0.000 1.183 105 T CA -2.001 60.241 62.100 0.236 0.000 1.020 105 T CB 2.342 71.294 68.868 0.140 0.000 1.165 105 T HN 0.835 9.291 8.240 0.515 0.093 0.482 106 D N 6.450 126.953 120.400 0.171 0.000 2.144 106 D HA -0.150 4.626 4.640 0.225 0.000 0.200 106 D C -0.111 176.313 176.300 0.206 0.000 0.978 106 D CA 1.993 56.094 54.000 0.169 0.000 0.833 106 D CB 0.462 41.303 40.800 0.068 0.000 0.961 106 D HN 0.419 8.852 8.370 0.106 0.000 0.470 107 G N -4.421 104.471 108.800 0.154 0.000 2.299 107 G HA2 -0.132 3.912 3.960 0.140 0.000 0.219 107 G HA3 -0.132 3.918 3.960 0.151 0.000 0.219 107 G C -1.121 173.826 174.900 0.079 0.000 2.786 107 G CA -0.267 44.913 45.100 0.133 0.000 1.025 107 G HN -0.893 7.446 8.290 0.128 0.027 0.582 108 S N 2.464 118.199 115.700 0.059 0.000 3.066 108 S HA 0.304 4.792 4.470 0.030 0.000 0.235 108 S C 0.377 174.988 174.600 0.019 0.000 0.995 108 S CA 0.920 59.139 58.200 0.033 0.000 0.835 108 S CB 1.046 64.261 63.200 0.026 0.000 0.814 108 S HN 0.046 8.395 8.310 0.065 0.000 0.594 109 S N -0.720 114.987 115.700 0.011 0.000 3.324 109 S HA 0.046 4.512 4.470 -0.006 0.000 0.229 109 S C -1.295 173.292 174.600 -0.022 0.000 1.043 109 S CA 0.778 58.975 58.200 -0.006 0.000 1.107 109 S CB 0.817 64.011 63.200 -0.010 0.000 1.057 109 S HN 0.325 8.645 8.310 0.017 0.000 0.418 110 L N 1.533 122.745 121.223 -0.018 0.000 2.422 110 L HA 0.219 4.525 4.340 -0.057 0.000 0.264 110 L C -0.755 176.101 176.870 -0.024 0.000 0.984 110 L CA 0.193 55.011 54.840 -0.036 0.000 0.819 110 L CB 2.139 44.176 42.059 -0.037 0.000 1.330 110 L HN -0.279 7.947 8.230 -0.008 0.000 0.410 111 G N -0.326 108.449 108.800 -0.043 0.000 2.331 111 G HA2 -0.046 3.873 3.960 -0.067 0.000 0.402 111 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.402 111 G C -1.718 173.165 174.900 -0.029 0.000 1.275 111 G CA -0.917 44.161 45.100 -0.037 0.000 1.003 111 G HN -0.182 8.066 8.290 -0.069 0.000 0.500 112 I N 1.077 121.635 120.570 -0.021 0.000 2.312 112 I HA 0.056 4.320 4.170 0.156 0.000 0.290 112 I C -0.902 175.420 176.117 0.342 0.000 1.008 112 I CA -2.947 58.399 61.300 0.077 0.000 1.226 112 I CB -0.788 37.030 38.000 -0.303 0.000 1.371 112 I HN 0.169 8.337 8.210 -0.070 0.000 0.468 113 N N 8.677 127.609 118.700 0.387 0.000 2.434 113 N HA -0.124 5.044 4.740 0.385 -0.198 0.268 113 N C 0.764 176.633 175.510 0.598 0.000 1.256 113 N CA 0.291 53.603 53.050 0.436 0.000 0.914 113 N CB 0.359 39.047 38.487 0.335 0.000 1.088 113 N HN -0.225 8.386 8.380 0.385 0.000 0.478 114 F N 8.944 129.164 119.950 0.450 0.000 2.146 114 F HA -0.240 4.497 4.527 0.350 0.000 0.298 114 F C 0.820 176.747 175.800 0.211 0.000 1.096 114 F CA 3.540 61.728 58.000 0.313 0.000 1.275 114 F CB 0.687 39.789 39.000 0.170 0.000 1.008 114 F HN 1.066 9.645 8.300 0.653 0.113 0.480 115 L N -1.181 120.360 121.223 0.531 0.000 2.042 115 L HA -0.532 4.090 4.340 0.470 0.000 0.210 115 L C 1.244 178.217 176.870 0.171 0.000 1.076 115 L CA 3.828 58.946 54.840 0.464 0.000 0.749 115 L CB -0.306 42.104 42.059 0.584 0.000 0.893 115 L HN 0.585 9.404 8.230 0.530 -0.271 0.432 116 Y N 0.002 120.197 120.300 -0.175 0.000 2.163 116 Y HA -0.526 3.079 4.550 -1.575 0.000 0.288 116 Y C 1.179 176.940 175.900 -0.231 0.000 1.136 116 Y CA 3.839 61.565 58.100 -0.624 0.000 1.147 116 Y CB -0.210 38.084 38.460 -0.277 0.000 0.987 116 Y HN -0.030 8.778 8.280 0.346 -0.321 0.509 117 A N -0.932 121.957 122.820 0.115 0.000 1.877 117 A HA -0.455 3.859 4.320 -0.010 0.000 0.216 117 A C 1.574 179.112 177.584 -0.076 0.000 1.186 117 A CA 2.883 54.942 52.037 0.037 0.000 0.620 117 A CB -0.800 18.327 19.000 0.210 0.000 0.822 117 A HN 0.233 8.505 8.150 0.303 0.060 0.443 118 A N -2.095 120.587 122.820 -0.230 0.000 1.865 118 A HA -0.341 3.968 4.320 -0.019 0.000 0.217 118 A C 2.004 179.544 177.584 -0.073 0.000 1.191 118 A CA 3.393 55.307 52.037 -0.204 0.000 0.623 118 A CB -0.897 17.868 19.000 -0.392 0.000 0.826 118 A HN 0.739 8.558 8.150 -0.357 0.117 0.444 119 T N 0.823 115.360 114.554 -0.028 0.000 2.665 119 T HA -0.433 4.137 4.350 0.368 0.000 0.268 119 T C 1.801 176.543 174.700 0.070 0.000 1.035 119 T CA 5.294 67.487 62.100 0.155 0.000 1.151 119 T CB -0.526 68.378 68.868 0.060 0.000 0.862 119 T HN -0.291 7.913 8.240 -0.059 0.000 0.438 120 H N 2.419 121.312 119.070 -0.294 0.000 2.267 120 H HA -0.388 3.968 4.556 -0.334 0.000 0.297 120 H C 2.174 177.278 175.328 -0.372 0.000 1.080 120 H CA 3.346 59.175 56.048 -0.365 0.000 1.278 120 H CB 0.378 29.869 29.762 -0.453 0.000 1.365 120 H HN 0.343 8.359 8.280 -0.253 0.112 0.489 121 E N -1.956 118.205 120.200 -0.065 0.000 2.046 121 E HA -0.256 4.100 4.350 0.010 0.000 0.190 121 E C 2.499 178.952 176.600 -0.246 0.000 0.982 121 E CA 2.264 58.575 56.400 -0.148 0.000 0.800 121 E CB 0.075 29.564 29.700 -0.353 0.000 0.756 121 E HN -0.338 7.877 8.360 -0.074 0.101 0.449 122 L N -1.433 119.623 121.223 -0.278 0.000 2.191 122 L HA -0.264 3.883 4.340 -0.323 0.000 0.212 122 L C 2.482 178.871 176.870 -0.801 0.000 1.103 122 L CA 2.553 57.129 54.840 -0.440 0.000 0.769 122 L CB -0.579 41.207 42.059 -0.456 0.000 0.908 122 L HN 0.717 8.719 8.230 -0.197 0.110 0.438 123 G N -1.964 106.281 108.800 -0.926 0.000 2.421 123 G HA2 -0.367 1.969 3.960 -2.706 0.000 0.216 123 G HA3 -0.367 3.201 3.960 -0.652 0.000 0.216 123 G C 0.912 175.364 174.900 -0.745 0.000 1.171 123 G CA 2.369 46.697 45.100 -1.286 0.000 0.775 123 G HN 0.341 8.257 8.290 -0.623 0.000 0.543 124 H N 1.809 120.638 119.070 -0.401 0.000 2.353 124 H HA -0.118 4.318 4.556 -0.307 -0.064 0.300 124 H C 3.385 178.524 175.328 -0.314 0.000 1.090 124 H CA 2.407 58.247 56.048 -0.347 0.000 1.327 124 H CB -0.305 29.233 29.762 -0.373 0.000 1.383 124 H HN -0.382 7.378 8.280 -0.557 0.186 0.508 125 S N 0.944 116.528 115.700 -0.194 0.000 2.400 125 S HA -0.310 4.179 4.470 -0.058 -0.054 0.232 125 S C 2.011 176.591 174.600 -0.032 0.000 1.025 125 S CA 3.723 61.869 58.200 -0.090 0.000 0.993 125 S CB -0.182 62.983 63.200 -0.058 0.000 0.808 125 S HN 0.102 8.274 8.310 -0.230 0.000 0.478 126 L N -0.237 120.868 121.223 -0.197 0.000 2.005 126 L HA -0.181 4.319 4.340 0.267 0.000 0.207 126 L C 0.468 177.262 176.870 -0.125 0.000 1.072 126 L CA 2.085 56.883 54.840 -0.070 0.000 0.744 126 L CB 0.373 42.222 42.059 -0.350 0.000 0.895 126 L HN 0.225 8.011 8.230 -0.425 0.189 0.433 127 G N -7.545 101.152 108.800 -0.171 0.000 4.820 127 G HA2 -0.024 3.772 3.960 -0.273 0.000 0.223 127 G HA3 -0.024 3.904 3.960 -0.054 0.000 0.223 127 G C -0.973 173.899 174.900 -0.047 0.000 1.029 127 G CA -0.402 44.613 45.100 -0.141 0.000 1.144 127 G HN -0.506 7.669 8.290 -0.190 0.000 0.618 128 M N -1.684 117.890 119.600 -0.043 0.000 7.319 128 M HA -0.432 4.146 4.480 0.163 0.000 0.157 128 M C -2.020 174.350 176.300 0.116 0.000 0.480 128 M CA 1.338 56.692 55.300 0.090 0.000 1.311 128 M CB -0.644 32.056 32.600 0.166 0.000 0.421 128 M HN 0.005 8.117 8.290 -0.115 0.109 0.190 129 G N -4.130 104.773 108.800 0.172 0.000 3.715 129 G HA2 0.009 4.043 3.960 0.124 0.000 0.228 129 G HA3 0.009 4.028 3.960 0.098 0.000 0.228 129 G C -1.907 173.063 174.900 0.116 0.000 1.825 129 G CA -0.389 44.777 45.100 0.111 0.000 1.134 129 G HN 0.095 8.541 8.290 0.259 0.000 0.556 130 H N -0.045 119.130 119.070 0.175 0.000 2.544 130 H HA 0.108 4.729 4.556 0.108 0.000 0.365 130 H C -1.211 174.110 175.328 -0.011 0.000 1.268 130 H CA 0.877 57.001 56.048 0.126 0.000 1.400 130 H CB 2.118 31.993 29.762 0.188 0.000 1.538 130 H HN -0.013 8.432 8.280 0.275 0.000 0.597 131 S N -2.432 113.350 115.700 0.137 0.000 2.703 131 S HA 0.144 4.591 4.470 -0.038 0.000 0.273 131 S C -1.505 173.151 174.600 0.093 0.000 1.178 131 S CA -0.252 57.981 58.200 0.056 0.000 0.838 131 S CB 0.967 64.220 63.200 0.088 0.000 1.178 131 S HN 0.341 8.734 8.310 0.138 0.000 0.494 132 S N -0.881 114.917 115.700 0.164 0.000 2.941 132 S HA 0.207 4.894 4.470 0.362 0.000 0.248 132 S C -1.713 173.071 174.600 0.307 0.000 0.962 132 S CA -0.974 57.387 58.200 0.267 0.000 1.092 132 S CB -0.077 63.214 63.200 0.151 0.000 1.113 132 S HN 0.279 8.672 8.310 0.138 0.000 0.512 133 D N 1.661 122.204 120.400 0.237 0.000 2.283 133 D HA 0.222 4.908 4.640 0.076 0.000 0.248 133 D C -0.009 176.230 176.300 -0.101 0.000 1.072 133 D CA -2.234 51.816 54.000 0.085 0.000 0.929 133 D CB 1.241 42.084 40.800 0.072 0.000 1.182 133 D HN -0.445 8.131 8.370 0.342 0.000 0.433 134 P HA -0.074 4.063 4.420 -0.471 0.000 0.223 134 P C -1.403 175.700 177.300 -0.328 0.000 1.151 134 P CA 1.452 64.377 63.100 -0.291 0.000 0.787 134 P CB 0.412 32.034 31.700 -0.131 0.000 0.788 135 N N -4.154 114.449 118.700 -0.162 0.000 2.377 135 N HA 0.062 4.761 4.740 -0.069 0.000 0.259 135 N C -1.605 173.935 175.510 0.052 0.000 1.332 135 N CA -1.270 51.749 53.050 -0.051 0.000 0.877 135 N CB 0.355 38.840 38.487 -0.004 0.000 1.299 135 N HN -0.147 8.120 8.380 -0.103 0.051 0.501 136 A N 1.135 123.991 122.820 0.060 0.000 2.520 136 A HA -0.089 4.304 4.320 0.123 0.000 0.245 136 A C 0.246 177.987 177.584 0.262 0.000 1.072 136 A CA 0.457 52.597 52.037 0.172 0.000 0.761 136 A CB 0.260 19.411 19.000 0.252 0.000 1.004 136 A HN -0.431 7.677 8.150 -0.070 0.000 0.499 137 V N 5.431 125.459 119.914 0.190 0.000 2.759 137 V HA -0.261 4.112 4.120 0.421 0.000 0.256 137 V C -0.164 175.885 176.094 -0.077 0.000 1.080 137 V CA 2.520 64.910 62.300 0.150 0.000 1.101 137 V CB 0.292 32.159 31.823 0.073 0.000 0.698 137 V HN 0.738 9.028 8.190 0.165 0.000 0.477 138 M N -3.487 116.090 119.600 -0.038 0.000 2.560 138 M HA 0.055 4.157 4.480 -0.630 0.000 0.297 138 M C -1.256 175.207 176.300 0.271 0.000 1.201 138 M CA -1.161 54.015 55.300 -0.207 0.000 0.973 138 M CB -0.622 31.785 32.600 -0.321 0.000 1.401 138 M HN -0.259 8.370 8.290 0.052 -0.308 0.497 139 Y N 3.791 124.225 120.300 0.225 0.000 2.717 139 Y HA -0.120 4.511 4.550 0.134 0.000 0.330 139 Y C -1.580 174.461 175.900 0.235 0.000 1.217 139 Y CA -1.096 57.127 58.100 0.206 0.000 1.506 139 Y CB 0.541 39.123 38.460 0.204 0.000 1.268 139 Y HN -0.673 7.726 8.280 0.477 0.167 0.561 140 P HA 0.028 4.413 4.420 -0.058 0.000 0.282 140 P C -1.058 176.023 177.300 -0.364 0.000 1.262 140 P CA -0.041 62.875 63.100 -0.306 0.000 0.773 140 P CB 0.454 31.927 31.700 -0.379 0.000 0.879 141 T N -0.194 114.293 114.554 -0.112 0.000 0.609 141 T HA -0.384 3.969 4.350 0.005 0.000 0.766 141 T C -1.206 173.623 174.700 0.215 0.000 0.991 141 T CA 1.013 63.119 62.100 0.011 0.000 4.041 141 T CB -0.302 68.561 68.868 -0.008 0.000 2.283 141 T HN 0.194 8.386 8.240 -0.080 0.000 0.395 142 Y N 4.763 125.146 120.300 0.138 0.000 2.788 142 Y HA -0.302 4.377 4.550 0.215 0.000 0.341 142 Y C 0.527 176.511 175.900 0.140 0.000 1.258 142 Y CA 1.781 59.967 58.100 0.143 0.000 1.503 142 Y CB 0.410 38.897 38.460 0.045 0.000 1.325 142 Y HN 0.210 8.637 8.280 0.245 0.000 0.614 143 G N 1.456 110.447 108.800 0.318 0.000 2.947 143 G HA2 -0.111 3.910 3.960 0.102 0.000 0.115 143 G HA3 -0.111 3.962 3.960 0.189 0.000 0.115 143 G C -0.634 174.293 174.900 0.045 0.000 1.214 143 G CA 0.472 45.663 45.100 0.151 0.000 1.324 143 G HN -0.075 8.441 8.290 0.377 0.000 0.645 144 N N 1.368 120.069 118.700 0.002 0.000 2.166 144 N HA -0.108 4.612 4.740 -0.033 0.000 0.186 144 N C 1.447 176.943 175.510 -0.024 0.000 1.019 144 N CA 0.567 53.596 53.050 -0.036 0.000 0.856 144 N CB 0.115 38.559 38.487 -0.072 0.000 0.993 144 N HN 0.080 8.459 8.380 -0.001 0.000 0.426 145 G N 0.153 108.958 108.800 0.009 0.000 2.369 145 G HA2 -0.247 3.749 3.960 0.060 0.000 0.287 145 G HA3 -0.247 3.815 3.960 0.169 0.000 0.287 145 G C -1.223 173.699 174.900 0.036 0.000 1.009 145 G CA -0.299 44.848 45.100 0.078 0.000 1.393 145 G HN -0.067 8.214 8.290 -0.016 0.000 0.432 146 D N 6.500 126.911 120.400 0.017 0.000 2.382 146 D HA 0.017 4.597 4.640 -0.100 0.000 0.259 146 D C -0.711 175.578 176.300 -0.019 0.000 1.224 146 D CA -2.265 51.718 54.000 -0.029 0.000 0.894 146 D CB 1.719 42.523 40.800 0.007 0.000 1.127 146 D HN -0.527 7.807 8.370 0.014 0.045 0.487 147 P HA -0.024 4.267 4.420 -0.215 0.000 0.235 147 P C 0.219 177.626 177.300 0.178 0.000 1.177 147 P CA 0.588 63.573 63.100 -0.191 0.000 0.785 147 P CB 0.901 32.340 31.700 -0.435 0.000 0.885 148 Q N -0.088 119.776 119.800 0.106 0.000 2.124 148 Q HA -0.260 4.177 4.340 0.161 0.000 0.202 148 Q C -0.162 175.954 176.000 0.193 0.000 0.977 148 Q CA 1.585 57.471 55.803 0.137 0.000 0.850 148 Q CB 0.654 29.424 28.738 0.053 0.000 0.901 148 Q HN 0.333 8.934 8.270 0.032 -0.311 0.429 149 N N -3.465 115.347 118.700 0.186 0.000 2.454 149 N HA 0.043 4.772 4.740 -0.018 0.000 0.291 149 N C -1.814 173.804 175.510 0.181 0.000 1.079 149 N CA -0.063 53.038 53.050 0.086 0.000 0.893 149 N CB 1.393 39.883 38.487 0.005 0.000 1.512 149 N HN -0.842 7.773 8.380 0.177 -0.130 0.497 150 F N -2.290 117.734 119.950 0.122 0.000 2.212 150 F HA 0.240 4.842 4.527 0.125 0.000 0.262 150 F C -0.733 175.103 175.800 0.060 0.000 0.906 150 F CA -0.586 57.498 58.000 0.141 0.000 1.127 150 F CB 1.414 40.591 39.000 0.295 0.000 1.178 150 F HN -0.078 7.827 8.300 -0.660 0.000 0.779 151 K N -0.643 119.244 120.400 -0.855 0.000 3.356 151 K HA -0.299 3.666 4.320 -0.591 0.000 0.270 151 K C -1.117 175.382 176.600 -0.167 0.000 0.901 151 K CA 0.527 56.522 56.287 -0.486 0.000 0.688 151 K CB -2.072 30.216 32.500 -0.353 0.000 1.460 151 K HN 0.108 6.896 8.250 -2.437 0.000 0.458 152 L N -4.134 117.083 121.223 -0.010 0.000 3.177 152 L HA -0.352 3.971 4.340 -0.027 0.000 0.640 152 L C 0.681 177.529 176.870 -0.036 0.000 1.018 152 L CA 0.751 55.549 54.840 -0.070 0.000 1.288 152 L CB -1.298 40.608 42.059 -0.255 0.000 1.594 152 L HN 0.035 8.401 8.230 0.230 0.002 0.796 153 S N 1.507 117.231 115.700 0.039 0.000 2.374 153 S HA -0.230 4.263 4.470 0.037 0.000 0.207 153 S C 0.319 174.923 174.600 0.007 0.000 1.042 153 S CA 2.211 60.438 58.200 0.044 0.000 1.034 153 S CB 0.635 63.895 63.200 0.100 0.000 1.018 153 S HN 0.257 8.645 8.310 0.131 0.000 0.419 154 Q N -3.660 116.146 119.800 0.010 0.000 2.485 154 Q HA 0.116 4.451 4.340 -0.009 0.000 0.228 154 Q C 0.686 176.687 176.000 0.002 0.000 0.763 154 Q CA 1.820 57.625 55.803 0.004 0.000 0.959 154 Q CB 1.044 29.792 28.738 0.017 0.000 1.314 154 Q HN 0.003 8.285 8.270 0.019 0.000 0.508 155 D N 0.909 121.320 120.400 0.017 0.000 2.126 155 D HA -0.401 4.256 4.640 0.028 0.000 0.190 155 D C 1.390 177.677 176.300 -0.022 0.000 1.001 155 D CA 3.459 57.470 54.000 0.018 0.000 0.841 155 D CB -0.559 40.271 40.800 0.050 0.000 0.949 155 D HN 0.230 8.620 8.370 0.035 0.000 0.446 156 D N -0.693 119.660 120.400 -0.079 0.000 2.092 156 D HA -0.272 4.262 4.640 -0.177 0.000 0.193 156 D C 1.966 178.166 176.300 -0.167 0.000 0.994 156 D CA 4.246 58.125 54.000 -0.202 0.000 0.828 156 D CB -0.184 40.396 40.800 -0.366 0.000 0.963 156 D HN 0.265 8.567 8.370 -0.062 0.030 0.450 157 I N 0.119 120.617 120.570 -0.119 0.000 2.226 157 I HA -0.456 3.653 4.170 -0.101 0.000 0.245 157 I C 1.753 177.859 176.117 -0.019 0.000 1.100 157 I CA 2.789 64.044 61.300 -0.076 0.000 1.374 157 I CB 0.001 37.967 38.000 -0.056 0.000 1.057 157 I HN -0.182 7.971 8.210 -0.094 0.000 0.413 158 K N 0.343 120.741 120.400 -0.003 0.000 2.057 158 K HA -0.405 3.934 4.320 0.032 0.000 0.206 158 K C 2.651 179.278 176.600 0.045 0.000 1.050 158 K CA 3.884 60.187 56.287 0.026 0.000 0.935 158 K CB -0.246 32.271 32.500 0.029 0.000 0.715 158 K HN 0.534 8.660 8.250 -0.012 0.116 0.439 159 G N -0.651 108.174 108.800 0.042 0.000 2.480 159 G HA2 -0.316 3.689 3.960 0.075 0.000 0.216 159 G HA3 -0.316 3.698 3.960 0.089 0.000 0.216 159 G C 1.613 176.598 174.900 0.142 0.000 1.200 159 G CA 2.091 47.241 45.100 0.083 0.000 0.782 159 G HN 0.156 8.267 8.290 0.014 0.187 0.554 160 I N 2.140 122.789 120.570 0.133 0.000 2.163 160 I HA -0.497 3.907 4.170 0.391 0.000 0.243 160 I C 1.967 178.223 176.117 0.231 0.000 1.085 160 I CA 2.408 63.836 61.300 0.214 0.000 1.347 160 I CB -0.799 37.231 38.000 0.050 0.000 1.044 160 I HN 0.478 8.608 8.210 0.047 0.108 0.408 161 Q N -2.511 117.364 119.800 0.125 0.000 2.369 161 Q HA -0.352 4.078 4.340 0.150 0.000 0.206 161 Q C 2.169 178.239 176.000 0.115 0.000 0.963 161 Q CA 2.807 58.680 55.803 0.117 0.000 0.894 161 Q CB -0.299 28.478 28.738 0.065 0.000 0.965 161 Q HN 0.564 8.762 8.270 0.073 0.115 0.475 162 K N 0.465 120.932 120.400 0.111 0.000 2.167 162 K HA -0.146 4.220 4.320 0.077 0.000 0.203 162 K C 1.940 178.591 176.600 0.085 0.000 1.052 162 K CA 1.776 58.117 56.287 0.090 0.000 0.956 162 K CB -0.418 32.131 32.500 0.081 0.000 0.735 162 K HN -0.403 7.748 8.250 0.117 0.169 0.451 163 L N -2.646 118.649 121.223 0.121 0.000 2.168 163 L HA -0.184 4.144 4.340 -0.020 0.000 0.203 163 L C 1.698 178.518 176.870 -0.084 0.000 1.078 163 L CA 2.056 56.912 54.840 0.027 0.000 0.780 163 L CB 0.774 42.881 42.059 0.080 0.000 0.939 163 L HN -0.273 7.966 8.230 0.187 0.103 0.451 164 Y N -3.154 117.188 120.300 0.069 0.000 2.625 164 Y HA -0.018 4.571 4.550 0.065 0.000 0.285 164 Y C -0.299 175.632 175.900 0.052 0.000 1.168 164 Y CA 0.293 58.433 58.100 0.067 0.000 1.250 164 Y CB 0.040 38.549 38.460 0.082 0.000 1.130 164 Y HN 0.295 8.719 8.280 0.423 0.110 0.526 165 G N -1.540 107.346 108.800 0.143 0.000 3.000 165 G HA2 0.341 4.356 3.960 0.092 0.000 0.170 165 G HA3 0.341 4.482 3.960 0.100 -0.121 0.170 165 G C -1.929 173.007 174.900 0.061 0.000 1.160 165 G CA -0.212 44.947 45.100 0.097 0.000 0.945 165 G HN -0.635 7.619 8.290 0.108 0.101 0.593 166 K N -1.740 118.692 120.400 0.054 0.000 3.130 166 K HA 0.145 4.488 4.320 0.038 0.000 0.201 166 K C -0.646 175.979 176.600 0.042 0.000 1.858 166 K CA 0.130 56.441 56.287 0.041 0.000 1.442 166 K CB 2.499 35.018 32.500 0.031 0.000 2.171 166 K HN -0.264 8.023 8.250 0.061 0.000 0.617 167 R N 1.120 121.644 120.500 0.040 0.000 2.566 167 R HA -0.178 4.181 4.340 0.032 0.000 0.273 167 R C -1.258 175.068 176.300 0.043 0.000 0.981 167 R CA 1.451 57.573 56.100 0.037 0.000 1.091 167 R CB 0.066 30.386 30.300 0.033 0.000 0.924 167 R HN 0.047 8.341 8.270 0.040 0.000 0.411 168 S N 1.372 117.097 115.700 0.042 0.000 2.547 168 S HA 0.077 4.579 4.470 0.053 0.000 0.270 168 S C -1.119 173.508 174.600 0.044 0.000 1.150 168 S CA -0.748 57.482 58.200 0.051 0.000 0.850 168 S CB 2.213 65.452 63.200 0.065 0.000 1.118 168 S HN -0.163 8.169 8.310 0.036 0.000 0.461 169 N N 0.982 119.711 118.700 0.049 0.000 2.483 169 N HA 0.115 4.873 4.740 0.031 0.000 0.269 169 N C -0.254 175.283 175.510 0.045 0.000 1.209 169 N CA -0.200 52.875 53.050 0.041 0.000 0.969 169 N CB 0.920 39.432 38.487 0.041 0.000 1.173 169 N HN 0.103 8.519 8.380 0.060 0.000 0.475 170 S N 0.947 116.663 115.700 0.027 0.000 2.513 170 S HA 0.120 4.594 4.470 0.007 0.000 0.276 170 S C -0.548 174.063 174.600 0.018 0.000 1.254 170 S CA 0.334 58.541 58.200 0.011 0.000 1.053 170 S CB 0.621 63.818 63.200 -0.006 0.000 0.958 170 S HN 0.110 8.433 8.310 0.021 0.000 0.491 171 R N 2.831 123.340 120.500 0.015 0.000 2.716 171 R HA 0.262 4.609 4.340 0.013 0.000 0.271 171 R C -1.740 174.554 176.300 -0.009 0.000 1.028 171 R CA -0.161 55.954 56.100 0.025 0.000 0.883 171 R CB 2.160 32.502 30.300 0.070 0.000 1.250 171 R HN 0.282 8.544 8.270 -0.012 0.000 0.465 172 K N 2.863 123.262 120.400 -0.002 0.000 2.513 172 K HA 0.322 4.622 4.320 -0.033 0.000 0.251 172 K C -1.802 174.816 176.600 0.029 0.000 0.939 172 K CA -0.012 56.264 56.287 -0.019 0.000 0.793 172 K CB 0.919 33.380 32.500 -0.064 0.000 1.241 172 K HN 0.245 8.499 8.250 0.007 0.000 0.431 173 K N 0.000 120.437 120.400 0.062 0.000 2.780 173 K HA 0.000 4.351 4.320 0.051 0.000 0.191 173 K CA 0.000 56.328 56.287 0.068 0.000 0.838 173 K CB 0.000 32.561 32.500 0.102 0.000 1.064 173 K HN 0.000 8.293 8.250 0.072 0.000 0.543