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 1xhs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIFVYGSLR HKQGNSHWMT NAQLLGDFSI DNYQLYSLGH YPGAVPGNGT DATA SEQUENCE VHGEVYRIDN ATLAELDALR TRGGEYARQL IQTPYGSAWM YVYQRPVDGL DATA SEQUENCE KLIESGDWLD RDK 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 M HA 0.000 4.580 4.480 0.167 0.000 0.227 1 M C 0.000 176.444 176.300 0.239 0.000 1.140 1 M CA 0.000 55.429 55.300 0.216 0.000 0.988 1 M CB 0.000 32.812 32.600 0.354 0.000 1.302 2 R N 0.039 120.671 120.500 0.219 0.000 2.357 2 R HA 0.573 5.208 4.340 0.215 -0.166 0.296 2 R C -1.066 175.401 176.300 0.278 0.000 1.052 2 R CA 0.110 56.333 56.100 0.205 0.000 0.988 2 R CB 1.081 31.454 30.300 0.121 0.000 1.025 2 R HN 0.445 8.824 8.270 0.182 0.000 0.469 3 I N 0.915 121.668 120.570 0.304 0.000 2.894 3 I HA 0.216 4.714 4.170 0.378 -0.101 0.302 3 I C -3.006 173.319 176.117 0.348 0.000 1.188 3 I CA -1.526 59.988 61.300 0.356 0.000 1.014 3 I CB 4.762 42.987 38.000 0.375 0.000 1.242 3 I HN -0.016 8.364 8.210 0.284 0.000 0.430 4 F N 7.029 127.114 119.950 0.225 0.000 2.411 4 F HA 0.259 4.919 4.527 0.221 0.000 0.350 4 F C -1.140 174.807 175.800 0.245 0.000 1.114 4 F CA -1.069 57.062 58.000 0.219 0.000 1.135 4 F CB 1.643 40.740 39.000 0.162 0.000 1.120 4 F HN -0.386 8.208 8.300 0.492 0.000 0.495 5 V N 9.877 129.544 119.914 -0.411 0.000 2.353 5 V HA 0.005 3.973 4.120 -0.254 0.000 0.264 5 V C -1.039 174.758 176.094 -0.496 0.000 1.049 5 V CA -0.105 61.969 62.300 -0.377 0.000 0.896 5 V CB -0.175 31.454 31.823 -0.322 0.000 1.025 5 V HN 0.880 8.731 8.190 -0.565 0.000 0.475 6 Y N 3.245 123.320 120.300 -0.375 0.000 2.681 6 Y HA 0.327 4.652 4.550 -0.375 0.000 0.267 6 Y C -0.959 174.403 175.900 -0.896 0.000 1.166 6 Y CA -2.221 55.650 58.100 -0.382 0.000 1.209 6 Y CB -0.124 38.477 38.460 0.236 0.000 1.161 6 Y HN -0.383 7.769 8.280 -0.213 0.000 0.534 7 G N 1.660 109.816 108.800 -1.072 0.000 4.662 7 G HA2 0.047 3.484 3.960 -0.872 0.000 0.328 7 G HA3 0.047 3.551 3.960 -0.759 0.000 0.328 7 G C -1.402 172.952 174.900 -0.911 0.000 1.451 7 G CA -1.638 42.901 45.100 -0.935 0.000 1.154 7 G HN -0.207 7.485 8.290 -0.862 0.081 0.547 8 S N 0.849 115.623 115.700 -1.544 0.000 3.465 8 S HA -0.314 3.016 4.470 -1.901 0.000 0.849 8 S C 0.402 174.716 174.600 -0.477 0.000 1.200 8 S CA 0.836 58.373 58.200 -1.104 0.000 0.947 8 S CB -0.636 62.295 63.200 -0.449 0.000 0.609 8 S HN -0.651 6.134 8.310 -2.543 0.000 0.300 9 L N 0.779 121.975 121.223 -0.045 0.000 2.275 9 L HA -0.186 4.197 4.340 0.071 0.000 0.215 9 L C 1.707 178.572 176.870 -0.008 0.000 1.119 9 L CA 2.202 57.083 54.840 0.069 0.000 0.790 9 L CB -1.116 41.043 42.059 0.167 0.000 0.919 9 L HN 0.567 8.897 8.230 0.167 0.000 0.443 10 R N -5.767 114.641 120.500 -0.152 0.000 2.237 10 R HA -0.300 3.828 4.340 -0.352 0.000 0.219 10 R C 0.027 175.902 176.300 -0.709 0.000 1.080 10 R CA 0.788 56.680 56.100 -0.348 0.000 0.995 10 R CB -0.263 29.900 30.300 -0.228 0.000 0.875 10 R HN 0.124 8.277 8.270 -0.124 0.043 0.462 11 H N -3.231 115.695 119.070 -0.241 0.000 1.452 11 H HA -0.415 4.051 4.556 -0.403 -0.152 0.090 11 H C -0.726 174.446 175.328 -0.260 0.000 2.652 11 H CA 0.749 56.603 56.048 -0.323 0.000 1.901 11 H CB -1.291 28.235 29.762 -0.393 0.000 2.257 11 H HN -0.429 7.508 8.280 -0.261 0.186 0.961 12 K N 0.825 121.207 120.400 -0.030 0.000 2.525 12 K HA 0.162 4.435 4.320 -0.078 0.000 0.254 12 K C -0.573 176.066 176.600 0.064 0.000 0.934 12 K CA -1.014 55.236 56.287 -0.062 0.000 0.802 12 K CB 1.826 34.226 32.500 -0.168 0.000 1.295 12 K HN -0.102 8.155 8.250 0.012 0.000 0.433 13 Q N 1.411 121.277 119.800 0.110 0.000 2.378 13 Q HA -0.101 4.403 4.340 0.274 0.000 0.205 13 Q C 0.978 177.151 176.000 0.288 0.000 0.954 13 Q CA 0.939 56.862 55.803 0.201 0.000 0.901 13 Q CB 0.318 29.132 28.738 0.127 0.000 0.981 13 Q HN 0.548 8.848 8.270 0.050 0.000 0.483 14 G N -0.349 108.554 108.800 0.172 0.000 3.181 14 G HA2 -0.382 3.621 3.960 0.070 0.000 0.322 14 G HA3 -0.382 3.893 3.960 0.525 0.000 0.322 14 G C -0.149 174.861 174.900 0.184 0.000 1.246 14 G CA 1.589 46.826 45.100 0.227 0.000 0.989 14 G HN 0.010 8.288 8.290 0.061 0.048 0.607 15 N N 2.472 121.302 118.700 0.216 0.000 2.474 15 N HA 0.138 4.907 4.740 0.048 0.000 0.224 15 N C 0.358 175.862 175.510 -0.010 0.000 1.092 15 N CA 0.523 53.610 53.050 0.062 0.000 0.844 15 N CB 1.908 40.408 38.487 0.021 0.000 1.381 15 N HN 0.147 8.750 8.380 0.371 0.000 0.458 16 S N -2.052 113.626 115.700 -0.038 0.000 4.419 16 S HA -0.099 4.354 4.470 -0.027 0.000 0.161 16 S C 0.618 175.153 174.600 -0.108 0.000 1.008 16 S CA 1.240 59.383 58.200 -0.095 0.000 1.336 16 S CB -0.278 62.807 63.200 -0.193 0.000 1.536 16 S HN -0.504 7.814 8.310 0.013 0.000 0.429 17 H N 4.686 123.601 119.070 -0.258 0.000 2.394 17 H HA -0.312 4.058 4.556 -0.311 0.000 0.297 17 H C 1.391 176.461 175.328 -0.430 0.000 1.113 17 H CA 4.073 59.841 56.048 -0.466 0.000 1.277 17 H CB 0.202 29.462 29.762 -0.837 0.000 1.370 17 H HN -0.507 7.667 8.280 -0.434 -0.155 0.506 18 W N -6.360 114.987 121.300 0.079 0.000 3.077 18 W HA -0.093 4.543 4.660 -0.040 0.000 0.245 18 W C 0.118 176.603 176.519 -0.056 0.000 1.316 18 W CA 0.507 57.837 57.345 -0.025 0.000 1.537 18 W CB -0.296 29.128 29.460 -0.059 0.000 1.131 18 W HN -0.697 7.385 8.180 -0.106 0.034 0.695 19 M N -7.592 112.087 119.600 0.131 0.000 2.289 19 M HA 0.421 4.963 4.480 0.103 0.000 0.335 19 M C 0.021 176.361 176.300 0.067 0.000 0.961 19 M CA 0.592 55.954 55.300 0.104 0.000 1.018 19 M CB 1.693 34.363 32.600 0.117 0.000 1.678 19 M HN -0.251 7.911 8.290 0.088 0.181 0.589 20 T N 2.906 117.482 114.554 0.037 0.000 3.031 20 T HA 0.089 4.457 4.350 0.029 0.000 0.236 20 T C 1.330 176.043 174.700 0.023 0.000 1.005 20 T CA 2.817 64.931 62.100 0.023 0.000 1.230 20 T CB 0.743 69.616 68.868 0.008 0.000 0.913 20 T HN -0.404 7.722 8.240 0.024 0.128 0.419 21 N N -0.433 118.268 118.700 0.001 0.000 2.336 21 N HA -0.008 4.735 4.740 0.006 0.000 0.189 21 N C -0.651 174.876 175.510 0.029 0.000 1.113 21 N CA 0.088 53.135 53.050 -0.006 0.000 0.858 21 N CB 0.279 38.732 38.487 -0.057 0.000 0.970 21 N HN -0.613 7.756 8.380 -0.018 0.000 0.471 22 A N 0.290 123.150 122.820 0.066 0.000 2.476 22 A HA -0.049 4.496 4.320 0.191 -0.110 0.275 22 A C -1.390 176.313 177.584 0.199 0.000 1.133 22 A CA 0.011 52.150 52.037 0.170 0.000 0.797 22 A CB -0.581 18.504 19.000 0.142 0.000 1.081 22 A HN -0.281 7.824 8.150 0.048 0.074 0.510 23 Q N 5.479 125.374 119.800 0.160 0.000 2.340 23 Q HA 0.218 4.577 4.340 0.033 0.000 0.259 23 Q C -1.257 174.651 176.000 -0.153 0.000 0.964 23 Q CA -1.530 54.292 55.803 0.033 0.000 0.900 23 Q CB 2.304 31.047 28.738 0.008 0.000 1.228 23 Q HN 0.287 8.550 8.270 0.169 0.108 0.449 24 L N 7.951 128.992 121.223 -0.304 0.000 2.515 24 L HA -0.062 3.355 4.340 -1.537 0.000 0.281 24 L C -0.772 175.833 176.870 -0.443 0.000 1.131 24 L CA 0.691 55.105 54.840 -0.710 0.000 0.905 24 L CB -0.479 41.306 42.059 -0.457 0.000 1.246 24 L HN 0.685 8.837 8.230 -0.130 0.000 0.463 25 L N 5.950 126.882 121.223 -0.485 0.000 2.072 25 L HA -0.034 4.189 4.340 -0.196 0.000 0.205 25 L C 0.731 177.305 176.870 -0.492 0.000 1.079 25 L CA 1.197 55.826 54.840 -0.352 0.000 0.752 25 L CB 0.384 42.263 42.059 -0.300 0.000 0.906 25 L HN -0.156 7.694 8.230 -0.634 0.000 0.436 26 G N -4.061 104.387 108.800 -0.586 0.000 2.352 26 G HA2 0.011 3.789 3.960 -0.304 0.000 0.302 26 G HA3 0.011 3.643 3.960 -0.546 0.000 0.302 26 G C -2.963 171.710 174.900 -0.378 0.000 1.370 26 G CA -0.975 43.840 45.100 -0.475 0.000 0.918 26 G HN -0.747 7.184 8.290 -0.599 0.000 0.610 27 D N -1.206 119.095 120.400 -0.165 0.000 2.341 27 D HA -0.109 4.499 4.640 -0.053 0.000 0.245 27 D C -1.636 174.747 176.300 0.138 0.000 1.106 27 D CA -0.275 53.704 54.000 -0.034 0.000 0.905 27 D CB 0.649 41.445 40.800 -0.008 0.000 1.202 27 D HN -0.022 8.278 8.370 -0.116 0.000 0.426 28 F N 2.806 122.769 119.950 0.021 0.000 3.051 28 F HA 0.216 4.854 4.527 0.186 0.000 0.363 28 F C -2.384 173.583 175.800 0.280 0.000 1.257 28 F CA -0.418 57.690 58.000 0.180 0.000 1.126 28 F CB 2.578 41.727 39.000 0.248 0.000 1.476 28 F HN 0.046 8.438 8.300 0.153 0.000 0.576 29 S N 7.350 123.021 115.700 -0.048 0.000 2.513 29 S HA 0.559 5.273 4.470 0.017 -0.234 0.276 29 S C -0.450 173.917 174.600 -0.389 0.000 1.254 29 S CA -1.062 57.080 58.200 -0.096 0.000 1.053 29 S CB 0.782 64.042 63.200 0.100 0.000 0.958 29 S HN 0.047 8.434 8.310 0.129 0.000 0.491 30 I N 0.780 121.142 120.570 -0.345 0.000 2.378 30 I HA 0.325 4.271 4.170 -0.372 0.000 0.291 30 I C -1.535 174.585 176.117 0.005 0.000 0.992 30 I CA -1.743 59.369 61.300 -0.314 0.000 1.154 30 I CB 2.412 40.122 38.000 -0.482 0.000 1.315 30 I HN 0.462 8.480 8.210 -0.167 0.092 0.448 31 D N 6.328 126.745 120.400 0.029 0.000 2.387 31 D HA 0.101 4.947 4.640 0.016 -0.197 0.251 31 D C 0.334 176.618 176.300 -0.028 0.000 1.141 31 D CA -0.235 53.776 54.000 0.018 0.000 0.987 31 D CB 1.965 42.759 40.800 -0.010 0.000 1.116 31 D HN 0.342 8.713 8.370 0.002 0.000 0.491 32 N N -5.035 113.594 118.700 -0.118 0.000 2.776 32 N HA -0.419 4.329 4.740 -0.195 -0.125 0.250 32 N C -1.561 173.640 175.510 -0.515 0.000 1.112 32 N CA 1.617 54.495 53.050 -0.287 0.000 0.733 32 N CB -0.977 37.301 38.487 -0.349 0.000 1.097 32 N HN 0.069 8.405 8.380 -0.073 0.000 0.558 33 Y N -3.056 117.191 120.300 -0.088 0.000 2.524 33 Y HA 0.595 5.326 4.550 -0.073 -0.225 0.347 33 Y C -1.709 174.130 175.900 -0.103 0.000 1.005 33 Y CA -0.852 57.192 58.100 -0.094 0.000 1.025 33 Y CB 3.881 42.265 38.460 -0.127 0.000 1.275 33 Y HN -0.209 8.045 8.280 0.020 0.038 0.460 34 Q N -1.980 117.841 119.800 0.034 0.000 2.413 34 Q HA 0.390 4.684 4.340 -0.077 0.000 0.276 34 Q C -2.086 173.799 176.000 -0.192 0.000 1.099 34 Q CA -1.514 54.219 55.803 -0.117 0.000 0.814 34 Q CB 4.903 33.508 28.738 -0.222 0.000 1.379 34 Q HN 0.745 9.062 8.270 0.078 0.000 0.436 35 L N 1.649 122.761 121.223 -0.184 0.000 2.322 35 L HA 0.754 5.266 4.340 -0.013 -0.179 0.281 35 L C -2.039 174.719 176.870 -0.186 0.000 1.014 35 L CA -1.348 53.452 54.840 -0.067 0.000 0.815 35 L CB 3.231 45.394 42.059 0.174 0.000 1.247 35 L HN -0.093 8.042 8.230 -0.159 0.000 0.421 36 Y N 5.055 125.434 120.300 0.131 0.000 2.419 36 Y HA 0.829 5.610 4.550 0.068 -0.190 0.328 36 Y C 0.256 176.235 175.900 0.131 0.000 1.162 36 Y CA -1.872 56.286 58.100 0.097 0.000 1.174 36 Y CB 2.585 41.081 38.460 0.060 0.000 1.228 36 Y HN 1.351 9.618 8.280 0.192 0.128 0.473 37 S N 0.844 116.698 115.700 0.257 0.000 2.669 37 S HA 0.421 5.007 4.470 0.192 0.000 0.315 37 S C 0.105 174.777 174.600 0.120 0.000 1.106 37 S CA -0.581 57.722 58.200 0.172 0.000 1.107 37 S CB 0.744 64.014 63.200 0.117 0.000 0.990 37 S HN 0.903 9.252 8.310 0.246 0.109 0.471 38 L N -0.864 120.418 121.223 0.099 0.000 2.741 38 L HA 0.525 4.893 4.340 0.048 0.000 0.237 38 L C -0.145 176.704 176.870 -0.035 0.000 1.178 38 L CA -0.928 53.940 54.840 0.047 0.000 0.973 38 L CB -0.434 41.679 42.059 0.091 0.000 1.255 38 L HN -0.380 7.925 8.230 0.125 0.000 0.498 39 G N -1.201 107.555 108.800 -0.073 0.000 2.905 39 G HA2 -0.348 3.523 3.960 -0.148 0.000 0.199 39 G HA3 -0.348 3.523 3.960 -0.149 0.000 0.199 39 G C -0.216 174.498 174.900 -0.310 0.000 1.370 39 G CA -0.183 44.817 45.100 -0.167 0.000 0.966 39 G HN 0.171 8.367 8.290 -0.037 0.072 0.522 40 H N 0.555 119.427 119.070 -0.330 0.000 2.343 40 H HA 0.141 4.594 4.556 -0.171 0.000 0.322 40 H C -0.143 175.051 175.328 -0.224 0.000 1.194 40 H CA 0.556 56.408 56.048 -0.326 0.000 1.780 40 H CB 0.531 29.997 29.762 -0.494 0.000 1.521 40 H HN 0.293 8.415 8.280 -0.263 0.000 0.638 41 Y N -2.103 118.317 120.300 0.200 0.000 2.300 41 Y HA 0.314 4.882 4.550 0.030 0.000 0.328 41 Y C -2.186 173.804 175.900 0.149 0.000 1.270 41 Y CA -4.230 53.933 58.100 0.105 0.000 1.352 41 Y CB -1.242 37.272 38.460 0.090 0.000 1.286 41 Y HN -0.537 6.936 8.280 -1.344 0.000 0.536 42 P HA 0.429 5.160 4.420 0.312 -0.123 0.284 42 P C -1.167 176.435 177.300 0.503 0.000 1.287 42 P CA -1.506 61.817 63.100 0.372 0.000 0.824 42 P CB 2.038 33.946 31.700 0.347 0.000 1.180 43 G N -3.831 105.230 108.800 0.436 0.000 2.612 43 G HA2 0.632 4.670 3.960 0.131 0.000 0.298 43 G HA3 0.632 4.815 3.960 0.371 0.000 0.298 43 G C -2.952 172.103 174.900 0.260 0.000 1.336 43 G CA -1.189 44.096 45.100 0.307 0.000 0.953 43 G HN 0.255 8.695 8.290 0.427 0.106 0.482 44 A N 1.150 124.002 122.820 0.053 0.000 2.449 44 A HA 1.173 5.756 4.320 0.084 -0.212 0.302 44 A C -2.212 175.460 177.584 0.147 0.000 1.048 44 A CA -1.682 50.370 52.037 0.024 0.000 0.708 44 A CB 3.972 22.837 19.000 -0.225 0.000 1.274 44 A HN -0.148 7.976 8.150 -0.043 0.000 0.410 45 V N -3.472 116.580 119.914 0.231 0.000 3.216 45 V HA 0.695 4.988 4.120 0.288 0.000 0.302 45 V C -3.148 173.142 176.094 0.325 0.000 1.286 45 V CA -3.979 58.512 62.300 0.319 0.000 1.048 45 V CB 2.530 34.624 31.823 0.451 0.000 1.081 45 V HN 0.290 8.574 8.190 0.156 0.000 0.442 46 P HA 0.275 4.549 4.420 -0.529 -0.172 0.271 46 P C -0.966 176.287 177.300 -0.078 0.000 1.220 46 P CA -0.234 62.796 63.100 -0.116 0.000 0.768 46 P CB -0.294 31.337 31.700 -0.115 0.000 0.848 47 G N 3.410 112.106 108.800 -0.173 0.000 2.947 47 G HA2 -0.026 3.894 3.960 -0.067 0.000 0.115 47 G HA3 -0.026 3.900 3.960 -0.057 0.000 0.115 47 G C -2.922 171.906 174.900 -0.121 0.000 1.214 47 G CA 0.709 45.751 45.100 -0.096 0.000 1.324 47 G HN 0.514 8.455 8.290 -0.336 0.148 0.645 48 N N 2.320 120.967 118.700 -0.088 0.000 2.648 48 N HA 0.186 4.870 4.740 -0.094 0.000 0.261 48 N C -1.794 173.676 175.510 -0.067 0.000 1.138 48 N CA -0.254 52.749 53.050 -0.079 0.000 0.804 48 N CB 1.517 39.969 38.487 -0.059 0.000 1.237 48 N HN 0.116 8.450 8.380 -0.076 0.000 0.532 49 G N -0.316 108.447 108.800 -0.062 0.000 2.368 49 G HA2 0.102 4.031 3.960 -0.052 0.000 0.293 49 G HA3 0.102 4.167 3.960 -0.052 -0.137 0.293 49 G C -2.251 172.633 174.900 -0.027 0.000 1.467 49 G CA 0.515 45.586 45.100 -0.048 0.000 0.804 49 G HN -0.344 7.984 8.290 -0.073 -0.081 0.535 50 T N 3.750 118.282 114.554 -0.037 0.000 2.801 50 T HA 0.332 4.842 4.350 -0.004 -0.162 0.306 50 T C 0.278 174.955 174.700 -0.039 0.000 1.020 50 T CA -0.426 61.658 62.100 -0.026 0.000 0.948 50 T CB 0.550 69.398 68.868 -0.033 0.000 0.962 50 T HN -0.095 8.112 8.240 -0.055 0.000 0.465 51 V N 9.141 129.053 119.914 -0.003 0.000 2.387 51 V HA -0.093 4.122 4.120 -0.107 -0.159 0.260 51 V C -0.263 175.864 176.094 0.054 0.000 1.054 51 V CA -0.368 61.935 62.300 0.006 0.000 0.967 51 V CB -0.934 30.962 31.823 0.121 0.000 1.036 51 V HN 1.159 9.258 8.190 0.023 0.105 0.481 52 H N 10.538 129.451 119.070 -0.261 0.000 3.220 52 H HA 0.108 4.635 4.556 -0.047 0.000 0.225 52 H C -0.844 174.525 175.328 0.069 0.000 1.869 52 H CA -1.178 54.768 56.048 -0.170 0.000 1.428 52 H CB -1.870 27.708 29.762 -0.305 0.000 1.792 52 H HN -0.187 7.799 8.280 -0.313 0.106 0.595 53 G N 0.135 109.051 108.800 0.194 0.000 2.642 53 G HA2 0.305 4.655 3.960 0.651 0.000 0.291 53 G HA3 0.305 4.242 3.960 -0.124 -0.052 0.291 53 G C -2.249 172.573 174.900 -0.129 0.000 1.345 53 G CA -1.585 43.617 45.100 0.170 0.000 1.043 53 G HN -0.194 8.226 8.290 0.307 0.055 0.528 54 E N -1.883 118.134 120.200 -0.305 0.000 2.293 54 E HA 0.371 4.690 4.350 -0.051 0.000 0.270 54 E C -1.906 174.639 176.600 -0.092 0.000 0.879 54 E CA -1.252 55.086 56.400 -0.104 0.000 0.756 54 E CB 4.327 34.069 29.700 0.070 0.000 1.208 54 E HN -0.307 7.727 8.360 -0.543 0.000 0.428 55 V N 3.899 123.807 119.914 -0.011 0.000 2.435 55 V HA 0.292 4.508 4.120 0.161 0.000 0.290 55 V C -1.491 174.580 176.094 -0.039 0.000 1.030 55 V CA -1.340 61.007 62.300 0.078 0.000 0.881 55 V CB 0.767 32.677 31.823 0.145 0.000 0.983 55 V HN 0.346 8.481 8.190 -0.091 0.000 0.445 56 Y N 6.048 126.343 120.300 -0.009 0.000 2.524 56 Y HA 0.459 5.120 4.550 -0.040 -0.135 0.344 56 Y C -1.712 174.218 175.900 0.051 0.000 1.012 56 Y CA -1.392 56.703 58.100 -0.007 0.000 1.068 56 Y CB 4.890 43.336 38.460 -0.023 0.000 1.249 56 Y HN 0.080 8.540 8.280 0.301 0.000 0.468 57 R N 2.857 123.454 120.500 0.160 0.000 2.239 57 R HA 0.277 4.709 4.340 0.153 0.000 0.332 57 R C -1.766 174.623 176.300 0.148 0.000 0.988 57 R CA -1.168 55.013 56.100 0.135 0.000 0.859 57 R CB 0.812 31.152 30.300 0.067 0.000 1.148 57 R HN 0.484 8.804 8.270 0.083 0.000 0.482 58 I N 2.112 122.780 120.570 0.163 0.000 2.863 58 I HA 0.506 4.946 4.170 0.063 -0.232 0.311 58 I C -1.192 174.937 176.117 0.019 0.000 1.026 58 I CA -2.671 58.684 61.300 0.091 0.000 1.077 58 I CB 2.597 40.677 38.000 0.134 0.000 1.262 58 I HN -0.095 8.233 8.210 0.197 0.000 0.461 59 D N 1.953 122.302 120.400 -0.084 0.000 2.478 59 D HA -0.216 4.391 4.640 -0.054 0.000 0.234 59 D C 0.966 177.217 176.300 -0.081 0.000 1.154 59 D CA 1.263 55.199 54.000 -0.106 0.000 0.874 59 D CB 2.621 43.299 40.800 -0.203 0.000 1.198 59 D HN 0.277 9.053 8.370 -0.135 -0.487 0.455 60 N N 3.986 122.663 118.700 -0.038 0.000 2.120 60 N HA -0.354 4.519 4.740 0.049 -0.104 0.188 60 N C 0.991 176.477 175.510 -0.040 0.000 1.024 60 N CA 3.249 56.299 53.050 0.001 0.000 0.852 60 N CB -0.229 38.270 38.487 0.021 0.000 1.003 60 N HN 0.209 8.568 8.380 -0.036 0.000 0.424 61 A N -1.148 121.615 122.820 -0.094 0.000 1.930 61 A HA -0.123 4.157 4.320 -0.067 0.000 0.217 61 A C 2.069 179.542 177.584 -0.185 0.000 1.175 61 A CA 2.788 54.755 52.037 -0.116 0.000 0.627 61 A CB -0.707 18.221 19.000 -0.122 0.000 0.815 61 A HN -0.525 7.837 8.150 -0.101 -0.272 0.443 62 T N 1.022 115.373 114.554 -0.338 0.000 2.803 62 T HA -0.321 3.663 4.350 -0.610 0.000 0.269 62 T C 1.541 176.150 174.700 -0.153 0.000 1.052 62 T CA 4.529 66.325 62.100 -0.505 0.000 1.136 62 T CB -0.358 68.025 68.868 -0.809 0.000 0.864 62 T HN -0.117 8.243 8.240 -0.341 -0.325 0.467 63 L N 1.585 122.799 121.223 -0.014 0.000 2.027 63 L HA -0.299 4.216 4.340 0.291 0.000 0.206 63 L C 0.486 177.409 176.870 0.089 0.000 1.074 63 L CA 3.372 58.292 54.840 0.133 0.000 0.745 63 L CB -0.600 41.526 42.059 0.111 0.000 0.898 63 L HN -0.764 7.269 8.230 -0.061 0.161 0.433 64 A N -2.272 120.558 122.820 0.017 0.000 2.024 64 A HA -0.434 3.882 4.320 -0.008 0.000 0.220 64 A C 1.784 179.388 177.584 0.033 0.000 1.164 64 A CA 3.188 55.228 52.037 0.005 0.000 0.643 64 A CB -0.980 18.011 19.000 -0.016 0.000 0.806 64 A HN -0.402 7.744 8.150 -0.007 0.000 0.451 65 E N -0.608 119.620 120.200 0.047 0.000 2.047 65 E HA -0.275 4.114 4.350 0.066 0.000 0.191 65 E C 2.122 178.823 176.600 0.168 0.000 0.987 65 E CA 2.654 59.110 56.400 0.093 0.000 0.799 65 E CB 0.034 29.784 29.700 0.083 0.000 0.752 65 E HN -0.558 7.672 8.360 0.009 0.135 0.449 66 L N -0.594 120.799 121.223 0.284 0.000 2.017 66 L HA -0.393 4.087 4.340 0.233 0.000 0.208 66 L C 1.558 178.464 176.870 0.060 0.000 1.073 66 L CA 3.094 58.081 54.840 0.244 0.000 0.745 66 L CB 0.107 42.369 42.059 0.338 0.000 0.894 66 L HN -0.364 7.987 8.230 0.319 0.071 0.432 67 D N -1.061 119.388 120.400 0.080 0.000 2.097 67 D HA -0.366 4.288 4.640 0.024 0.000 0.195 67 D C 1.863 178.161 176.300 -0.003 0.000 0.989 67 D CA 3.775 57.801 54.000 0.045 0.000 0.827 67 D CB 0.209 41.039 40.800 0.051 0.000 0.966 67 D HN 0.207 8.650 8.370 0.120 0.000 0.456 68 A N -1.649 121.176 122.820 0.009 0.000 2.019 68 A HA -0.126 4.188 4.320 -0.011 0.000 0.219 68 A C 1.785 179.359 177.584 -0.015 0.000 1.164 68 A CA 2.689 54.724 52.037 -0.003 0.000 0.644 68 A CB -0.413 18.591 19.000 0.007 0.000 0.805 68 A HN -0.318 7.848 8.150 0.027 0.000 0.449 69 L N -3.739 117.476 121.223 -0.012 0.000 2.209 69 L HA -0.165 4.159 4.340 -0.026 0.000 0.207 69 L C 1.905 178.722 176.870 -0.088 0.000 1.094 69 L CA 1.860 56.681 54.840 -0.032 0.000 0.790 69 L CB 0.269 42.328 42.059 0.000 0.000 0.932 69 L HN -0.591 7.517 8.230 0.009 0.128 0.447 70 R N -1.172 119.252 120.500 -0.127 0.000 2.064 70 R HA -0.070 4.138 4.340 -0.221 0.000 0.221 70 R C 1.134 177.333 176.300 -0.169 0.000 1.136 70 R CA 2.746 58.724 56.100 -0.204 0.000 0.980 70 R CB 1.130 31.228 30.300 -0.337 0.000 0.876 70 R HN -0.280 7.823 8.270 -0.104 0.104 0.437 71 T N -1.811 112.673 114.554 -0.117 0.000 3.266 71 T HA 0.137 4.406 4.350 -0.135 0.000 0.278 71 T C -0.692 173.971 174.700 -0.062 0.000 1.010 71 T CA -1.774 60.277 62.100 -0.082 0.000 0.909 71 T CB 0.435 69.314 68.868 0.019 0.000 1.122 71 T HN -0.228 7.951 8.240 -0.101 0.000 0.536 72 R N 1.887 122.348 120.500 -0.064 0.000 2.474 72 R HA -0.364 3.955 4.340 -0.035 0.000 0.339 72 R C 0.386 176.655 176.300 -0.052 0.000 1.033 72 R CA 1.979 58.051 56.100 -0.047 0.000 0.997 72 R CB -1.441 28.834 30.300 -0.041 0.000 0.963 72 R HN 0.068 8.226 8.270 -0.075 0.067 0.438 73 G N 4.818 113.591 108.800 -0.044 0.000 2.380 73 G HA2 -0.221 3.718 3.960 -0.035 0.000 0.197 73 G HA3 -0.221 3.708 3.960 -0.051 0.000 0.197 73 G C -0.765 174.105 174.900 -0.050 0.000 1.001 73 G CA -0.721 44.352 45.100 -0.045 0.000 0.668 73 G HN 0.070 8.339 8.290 -0.036 0.000 0.483 74 G N -0.631 108.133 108.800 -0.060 0.000 2.698 74 G HA2 -0.238 3.698 3.960 -0.040 0.000 0.360 74 G HA3 -0.238 3.691 3.960 -0.051 0.000 0.360 74 G C -1.324 173.505 174.900 -0.118 0.000 1.005 74 G CA -0.230 44.832 45.100 -0.062 0.000 1.293 74 G HN -0.325 7.742 8.290 -0.063 0.185 0.590 75 E N 3.231 123.324 120.200 -0.179 0.000 2.288 75 E HA 0.225 4.368 4.350 -0.346 0.000 0.200 75 E C -1.405 174.875 176.600 -0.533 0.000 0.880 75 E CA -0.132 56.018 56.400 -0.416 0.000 0.971 75 E CB 2.205 31.562 29.700 -0.570 0.000 0.954 75 E HN 0.213 8.501 8.360 -0.120 0.000 0.489 76 Y N -3.801 116.526 120.300 0.044 0.000 2.665 76 Y HA 0.248 4.838 4.550 0.067 0.000 0.336 76 Y C -1.448 174.527 175.900 0.125 0.000 1.085 76 Y CA -1.316 56.848 58.100 0.107 0.000 1.096 76 Y CB 3.891 42.473 38.460 0.203 0.000 1.301 76 Y HN -0.607 7.670 8.280 -0.004 0.000 0.493 77 A N -1.263 121.741 122.820 0.307 0.000 2.337 77 A HA 0.477 4.880 4.320 0.139 0.000 0.331 77 A C -1.168 176.492 177.584 0.127 0.000 1.137 77 A CA -1.545 50.591 52.037 0.166 0.000 0.807 77 A CB 2.473 21.524 19.000 0.084 0.000 1.250 77 A HN 0.282 8.637 8.150 0.342 0.000 0.468 78 R N 0.956 121.479 120.500 0.038 0.000 2.196 78 R HA 0.103 4.272 4.340 -0.284 0.000 0.340 78 R C -0.496 175.901 176.300 0.162 0.000 1.043 78 R CA -0.355 55.721 56.100 -0.040 0.000 0.883 78 R CB 0.095 30.295 30.300 -0.166 0.000 1.078 78 R HN 0.451 8.752 8.270 0.052 0.000 0.462 79 Q N 6.710 126.575 119.800 0.108 0.000 2.430 79 Q HA 0.114 4.513 4.340 0.098 0.000 0.245 79 Q C -1.886 174.134 176.000 0.033 0.000 1.021 79 Q CA -1.319 54.534 55.803 0.083 0.000 0.867 79 Q CB 1.858 30.618 28.738 0.038 0.000 1.210 79 Q HN 0.913 9.081 8.270 0.007 0.106 0.487 80 L N 8.426 129.607 121.223 -0.070 0.000 2.315 80 L HA 0.177 4.351 4.340 -0.528 -0.150 0.283 80 L C -0.721 176.003 176.870 -0.242 0.000 1.089 80 L CA -0.097 54.492 54.840 -0.419 0.000 0.833 80 L CB 0.484 42.063 42.059 -0.800 0.000 1.170 80 L HN 0.382 8.617 8.230 0.009 0.000 0.442 81 I N 3.257 123.702 120.570 -0.208 0.000 2.404 81 I HA 0.397 4.524 4.170 -0.072 0.000 0.293 81 I C -1.376 174.688 176.117 -0.090 0.000 0.992 81 I CA -1.537 59.700 61.300 -0.105 0.000 1.149 81 I CB 2.468 40.413 38.000 -0.092 0.000 1.315 81 I HN 0.945 9.011 8.210 -0.240 0.000 0.446 82 Q N 7.210 126.980 119.800 -0.051 0.000 2.389 82 Q HA 0.108 4.395 4.340 -0.088 0.000 0.244 82 Q C -1.053 174.938 176.000 -0.016 0.000 1.056 82 Q CA -0.951 54.820 55.803 -0.054 0.000 0.908 82 Q CB -0.364 28.342 28.738 -0.053 0.000 1.273 82 Q HN 0.473 8.726 8.270 -0.028 0.000 0.471 83 T N 4.584 119.121 114.554 -0.028 0.000 2.934 83 T HA 0.469 4.754 4.350 -0.108 0.000 0.283 83 T C -0.558 174.002 174.700 -0.234 0.000 1.005 83 T CA -3.268 58.757 62.100 -0.125 0.000 1.041 83 T CB 0.810 69.629 68.868 -0.082 0.000 1.042 83 T HN -0.354 7.783 8.240 -0.029 0.086 0.505 84 P HA -0.022 4.200 4.420 -0.330 0.000 0.228 84 P C -0.982 175.991 177.300 -0.546 0.000 1.151 84 P CA 1.393 64.197 63.100 -0.493 0.000 0.770 84 P CB 0.211 31.510 31.700 -0.668 0.000 0.786 85 Y N -4.130 116.028 120.300 -0.238 0.000 2.485 85 Y HA -0.056 4.420 4.550 -0.122 0.000 0.260 85 Y C -0.736 175.106 175.900 -0.097 0.000 1.173 85 Y CA 0.028 58.040 58.100 -0.147 0.000 1.252 85 Y CB 0.662 39.038 38.460 -0.140 0.000 1.123 85 Y HN -0.644 7.444 8.280 -0.208 0.067 0.524 86 G N -2.358 106.437 108.800 -0.008 0.000 2.525 86 G HA2 -0.240 3.693 3.960 -0.044 0.000 0.685 86 G HA3 -0.240 3.728 3.960 0.013 0.000 0.685 86 G C -2.224 172.659 174.900 -0.029 0.000 1.285 86 G CA -0.804 44.287 45.100 -0.015 0.000 0.849 86 G HN -0.303 7.734 8.290 -0.081 0.204 0.653 87 S N 2.358 118.011 115.700 -0.078 0.000 2.516 87 S HA 0.155 4.742 4.470 -0.119 -0.188 0.282 87 S C -0.884 173.608 174.600 -0.179 0.000 1.286 87 S CA 1.093 59.204 58.200 -0.148 0.000 1.066 87 S CB 0.363 63.430 63.200 -0.222 0.000 0.884 87 S HN 0.260 8.522 8.310 -0.079 0.000 0.491 88 A N 4.187 126.918 122.820 -0.148 0.000 2.374 88 A HA 0.574 4.993 4.320 -0.056 -0.132 0.317 88 A C -2.036 175.452 177.584 -0.160 0.000 1.094 88 A CA -2.196 49.804 52.037 -0.061 0.000 0.765 88 A CB 3.437 22.540 19.000 0.172 0.000 1.268 88 A HN 0.885 8.860 8.150 -0.120 0.103 0.438 89 W N 1.020 122.355 121.300 0.057 0.000 2.345 89 W HA 0.016 4.619 4.660 -0.095 0.000 0.308 89 W C -0.888 175.597 176.519 -0.056 0.000 1.273 89 W CA -0.545 56.765 57.345 -0.059 0.000 1.243 89 W CB 1.242 30.632 29.460 -0.117 0.000 1.260 89 W HN 0.328 8.654 8.180 0.242 0.000 0.509 90 M N 3.783 123.434 119.600 0.085 0.000 2.227 90 M HA 0.488 5.044 4.480 0.125 0.000 0.335 90 M C -2.148 174.100 176.300 -0.088 0.000 1.053 90 M CA -1.157 54.144 55.300 0.002 0.000 0.973 90 M CB 3.695 36.208 32.600 -0.144 0.000 1.623 90 M HN 0.847 9.061 8.290 0.068 0.117 0.434 91 Y N 5.445 125.747 120.300 0.004 0.000 2.383 91 Y HA 0.538 5.335 4.550 0.063 -0.209 0.344 91 Y C -0.646 175.166 175.900 -0.147 0.000 0.986 91 Y CA -0.665 57.412 58.100 -0.038 0.000 1.175 91 Y CB 0.392 38.811 38.460 -0.069 0.000 1.152 91 Y HN 0.410 8.803 8.280 0.189 0.000 0.511 92 V N 3.898 123.882 119.914 0.116 0.000 2.532 92 V HA 0.352 4.757 4.120 0.108 -0.220 0.295 92 V C 0.052 176.298 176.094 0.254 0.000 1.041 92 V CA -2.864 59.517 62.300 0.136 0.000 0.926 92 V CB 2.755 34.650 31.823 0.120 0.000 0.992 92 V HN 0.264 8.546 8.190 0.153 0.000 0.457 93 Y N 8.109 128.536 120.300 0.212 0.000 2.881 93 Y HA -0.392 4.488 4.550 0.551 0.000 0.335 93 Y C -1.200 174.845 175.900 0.242 0.000 1.263 93 Y CA 1.135 59.413 58.100 0.297 0.000 1.572 93 Y CB 0.119 38.635 38.460 0.092 0.000 1.237 93 Y HN 0.295 8.828 8.280 0.420 0.000 0.568 94 Q N 6.324 126.128 119.800 0.007 0.000 2.140 94 Q HA 0.111 4.180 4.340 -0.451 0.000 0.227 94 Q C -1.506 174.410 176.000 -0.141 0.000 0.798 94 Q CA -0.083 55.595 55.803 -0.209 0.000 0.987 94 Q CB 1.200 29.916 28.738 -0.036 0.000 1.161 94 Q HN 0.617 9.084 8.270 0.329 0.000 0.480 95 R N -0.748 119.786 120.500 0.057 0.000 2.621 95 R HA 0.408 4.784 4.340 0.060 0.000 0.284 95 R C -2.643 173.856 176.300 0.331 0.000 0.998 95 R CA -2.985 53.191 56.100 0.127 0.000 0.895 95 R CB 0.852 31.181 30.300 0.048 0.000 1.195 95 R HN -0.477 7.939 8.270 0.243 0.000 0.450 96 P HA -0.173 4.408 4.420 0.268 0.000 0.261 96 P C -0.222 177.094 177.300 0.025 0.000 1.140 96 P CA 0.160 63.374 63.100 0.190 0.000 0.757 96 P CB 0.283 32.035 31.700 0.086 0.000 0.735 97 V N -1.881 117.901 119.914 -0.221 0.000 3.499 97 V HA -0.002 3.914 4.120 -0.340 0.000 0.308 97 V C -0.386 175.594 176.094 -0.191 0.000 1.319 97 V CA -1.414 60.639 62.300 -0.413 0.000 1.194 97 V CB 0.359 31.620 31.823 -0.938 0.000 1.072 97 V HN 0.048 8.110 8.190 -0.213 0.000 0.426 98 D N 1.097 121.444 120.400 -0.088 0.000 2.389 98 D HA -0.229 4.387 4.640 -0.039 0.000 0.263 98 D C 0.644 176.929 176.300 -0.026 0.000 1.255 98 D CA 1.372 55.349 54.000 -0.039 0.000 0.914 98 D CB -0.535 40.259 40.800 -0.010 0.000 1.116 98 D HN -0.130 8.094 8.370 -0.061 0.109 0.502 99 G N 5.304 114.094 108.800 -0.017 0.000 2.132 99 G HA2 -0.417 3.545 3.960 0.003 0.000 0.228 99 G HA3 -0.417 3.542 3.960 -0.002 0.000 0.228 99 G C -1.160 173.742 174.900 0.002 0.000 1.000 99 G CA -0.171 44.927 45.100 -0.003 0.000 0.693 99 G HN 0.288 8.568 8.290 -0.018 0.000 0.515 100 L N -2.015 119.208 121.223 0.000 0.000 2.400 100 L HA 0.172 4.530 4.340 0.029 0.000 0.264 100 L C -0.345 176.572 176.870 0.079 0.000 1.061 100 L CA -1.034 53.826 54.840 0.033 0.000 0.799 100 L CB 1.131 43.194 42.059 0.007 0.000 1.240 100 L HN -0.587 7.632 8.230 -0.018 0.000 0.461 101 K N 0.039 120.502 120.400 0.105 0.000 2.130 101 K HA 0.211 4.577 4.320 0.076 0.000 0.268 101 K C -1.699 174.986 176.600 0.140 0.000 0.983 101 K CA -0.821 55.525 56.287 0.098 0.000 0.893 101 K CB 1.477 34.017 32.500 0.066 0.000 1.066 101 K HN -0.260 8.053 8.250 0.104 0.000 0.450 102 L N 3.545 124.816 121.223 0.080 0.000 2.333 102 L HA 0.501 4.949 4.340 -0.038 -0.132 0.280 102 L C -0.669 176.182 176.870 -0.031 0.000 1.004 102 L CA -0.720 54.120 54.840 0.000 0.000 0.820 102 L CB 2.408 44.461 42.059 -0.011 0.000 1.247 102 L HN 0.353 8.618 8.230 0.059 0.000 0.416 103 I N 8.265 128.800 120.570 -0.059 0.000 2.316 103 I HA 0.161 4.314 4.170 -0.028 0.000 0.286 103 I C -0.053 176.014 176.117 -0.082 0.000 1.107 103 I CA -0.377 60.898 61.300 -0.042 0.000 1.219 103 I CB -1.348 36.654 38.000 0.003 0.000 1.455 103 I HN 1.229 9.272 8.210 -0.095 0.110 0.498 104 E N 6.803 126.957 120.200 -0.077 0.000 2.409 104 E HA -0.336 3.953 4.350 -0.101 0.000 0.198 104 E C 0.573 177.129 176.600 -0.073 0.000 1.024 104 E CA 2.526 58.878 56.400 -0.080 0.000 0.861 104 E CB -0.450 29.214 29.700 -0.060 0.000 0.788 104 E HN 0.021 8.346 8.360 -0.059 0.000 0.521 105 S N -0.526 115.130 115.700 -0.074 0.000 2.345 105 S HA -0.261 4.163 4.470 -0.078 0.000 0.220 105 S C 0.953 175.488 174.600 -0.108 0.000 1.031 105 S CA 2.284 60.431 58.200 -0.087 0.000 0.996 105 S CB -0.171 62.973 63.200 -0.093 0.000 0.882 105 S HN 0.053 8.258 8.310 -0.067 0.065 0.445 106 G N -3.806 104.919 108.800 -0.124 0.000 2.218 106 G HA2 -0.331 3.576 3.960 -0.089 0.000 0.216 106 G HA3 -0.331 3.659 3.960 -0.120 -0.102 0.216 106 G C -1.737 172.942 174.900 -0.368 0.000 0.994 106 G CA -0.183 44.827 45.100 -0.150 0.000 0.637 106 G HN -0.633 7.593 8.290 -0.107 0.000 0.505 107 D N -0.817 119.336 120.400 -0.412 0.000 2.228 107 D HA 0.213 3.982 4.640 -1.453 0.000 0.247 107 D C -0.234 175.775 176.300 -0.485 0.000 0.995 107 D CA -1.988 51.553 54.000 -0.765 0.000 0.903 107 D CB 2.209 42.709 40.800 -0.500 0.000 1.205 107 D HN -0.373 7.770 8.370 -0.264 0.068 0.459 108 W N 0.563 121.915 121.300 0.087 0.000 2.436 108 W HA -0.161 4.533 4.660 0.057 0.000 0.284 108 W C 0.124 176.666 176.519 0.037 0.000 1.225 108 W CA 0.878 58.258 57.345 0.058 0.000 1.271 108 W CB -0.393 29.096 29.460 0.048 0.000 1.114 108 W HN 0.043 6.981 8.180 -2.069 0.000 0.559 109 L N -2.628 118.664 121.223 0.114 0.000 2.327 109 L HA 0.014 4.423 4.340 0.116 0.000 0.192 109 L C 1.631 178.503 176.870 0.004 0.000 1.158 109 L CA 0.710 55.601 54.840 0.084 0.000 0.813 109 L CB 0.667 42.786 42.059 0.101 0.000 1.021 109 L HN -0.467 7.994 8.230 -0.057 -0.266 0.481 110 D N -2.985 117.382 120.400 -0.055 0.000 3.475 110 D HA -0.444 4.129 4.640 -0.113 0.000 0.191 110 D C 0.791 177.063 176.300 -0.047 0.000 1.523 110 D CA 3.076 57.029 54.000 -0.077 0.000 2.228 110 D CB -0.904 39.848 40.800 -0.079 0.000 1.310 110 D HN 0.275 8.816 8.370 -0.072 -0.215 0.413 111 R N 0.004 120.491 120.500 -0.022 0.000 2.346 111 R HA -0.069 4.258 4.340 -0.022 0.000 0.225 111 R C 0.297 176.590 176.300 -0.012 0.000 0.987 111 R CA 1.191 57.282 56.100 -0.015 0.000 1.106 111 R CB -0.235 30.062 30.300 -0.005 0.000 1.090 111 R HN 0.261 8.394 8.270 -0.010 0.131 0.502 112 D N -4.237 116.154 120.400 -0.015 0.000 2.348 112 D HA -0.080 4.555 4.640 -0.007 0.000 0.211 112 D C -0.105 176.182 176.300 -0.021 0.000 0.998 112 D CA -0.415 53.578 54.000 -0.013 0.000 0.873 112 D CB -0.152 40.644 40.800 -0.007 0.000 0.925 112 D HN -0.464 7.800 8.370 -0.019 0.094 0.524 113 K N 0.000 120.381 120.400 -0.032 0.000 2.780 113 K HA 0.000 4.343 4.320 -0.047 -0.051 0.191 113 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 113 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 113 K HN 0.000 8.059 8.250 -0.036 0.170 0.543