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 2c34_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMIAPLSV KDNDKWVDTH VGKTTEIHLK GNPTTGYMWT RVGFVGKDVL DATA SEQUENCE SDEILEVVCK YTPTPSSTPM VGVGGIYVVL VKPRKRGHHT LELVYTRPFE DATA SEQUENCE GIKPENERYT LHLNVK 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 -2 G C 0.000 174.879 174.900 -0.035 0.000 0.946 -2 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 -1 S N -0.172 115.518 115.700 -0.018 0.000 2.776 -1 S HA 0.082 4.447 4.470 -0.176 0.000 0.284 -1 S C -0.341 174.277 174.600 0.030 0.000 1.160 -1 S CA -0.084 58.082 58.200 -0.057 0.000 1.051 -1 S CB 1.064 64.281 63.200 0.027 0.000 1.037 -1 S HN -0.372 7.947 8.310 0.015 0.000 0.485 0 H N 1.484 120.560 119.070 0.010 0.000 3.275 0 H HA -0.250 4.313 4.556 0.011 0.000 0.306 0 H C -0.723 174.616 175.328 0.019 0.000 0.881 0 H CA 0.303 56.359 56.048 0.013 0.000 0.946 0 H CB -0.112 29.658 29.762 0.014 0.000 1.536 0 H HN 0.204 8.259 8.280 -0.374 0.000 0.332 1 M N 2.560 122.219 119.600 0.099 0.000 2.114 1 M HA 0.090 4.615 4.480 0.075 0.000 0.293 1 M C 1.434 177.789 176.300 0.092 0.000 1.201 1 M CA -0.804 54.542 55.300 0.077 0.000 1.107 1 M CB 0.316 32.941 32.600 0.042 0.000 1.405 1 M HN -0.103 8.227 8.290 0.068 0.000 0.486 2 I N -1.539 119.086 120.570 0.091 0.000 2.546 2 I HA -0.078 4.146 4.170 0.090 0.000 0.255 2 I C -0.694 175.475 176.117 0.086 0.000 1.163 2 I CA 0.612 61.971 61.300 0.097 0.000 1.457 2 I CB -0.593 37.482 38.000 0.125 0.000 1.092 2 I HN -0.136 8.128 8.210 0.091 0.000 0.434 3 A N 1.180 124.046 122.820 0.076 0.000 1.848 3 A HA -0.083 4.266 4.320 0.048 0.000 0.241 3 A C -2.012 175.615 177.584 0.072 0.000 1.341 3 A CA -0.523 51.551 52.037 0.062 0.000 0.706 3 A CB -1.222 17.812 19.000 0.056 0.000 1.189 3 A HN 0.013 8.176 8.150 0.071 0.030 0.259 4 P HA 0.008 4.496 4.420 0.114 0.000 0.276 4 P C -1.519 175.825 177.300 0.072 0.000 1.253 4 P CA -0.469 62.690 63.100 0.097 0.000 0.766 4 P CB 0.705 32.476 31.700 0.119 0.000 0.845 5 L N 3.288 124.554 121.223 0.072 0.000 2.417 5 L HA 0.081 4.450 4.340 0.047 0.000 0.268 5 L C 1.290 178.193 176.870 0.056 0.000 1.158 5 L CA -0.011 54.862 54.840 0.056 0.000 0.819 5 L CB 1.094 43.185 42.059 0.052 0.000 1.112 5 L HN 0.101 8.380 8.230 0.081 0.000 0.458 6 S N 6.369 122.095 115.700 0.043 0.000 2.671 6 S HA 0.027 4.524 4.470 0.045 0.000 0.220 6 S C -0.568 174.056 174.600 0.039 0.000 0.951 6 S CA 1.893 60.117 58.200 0.040 0.000 0.932 6 S CB -0.015 63.203 63.200 0.029 0.000 0.777 6 S HN 0.347 8.679 8.310 0.037 0.000 0.508 7 V N -0.017 119.922 119.914 0.041 0.000 3.427 7 V HA 0.021 4.161 4.120 0.034 0.000 0.305 7 V C -1.459 174.663 176.094 0.046 0.000 1.412 7 V CA 0.214 62.537 62.300 0.038 0.000 1.086 7 V CB 0.118 31.961 31.823 0.033 0.000 0.964 7 V HN -0.313 7.800 8.190 0.045 0.104 0.439 8 K N -0.790 119.644 120.400 0.058 0.000 2.571 8 K HA 0.174 4.533 4.320 0.065 0.000 0.252 8 K C -2.127 174.523 176.600 0.084 0.000 0.956 8 K CA -0.464 55.866 56.287 0.071 0.000 0.822 8 K CB 2.428 34.976 32.500 0.080 0.000 1.286 8 K HN -0.671 7.549 8.250 0.059 0.065 0.439 9 D N 4.055 124.505 120.400 0.083 0.000 2.440 9 D HA 0.148 4.847 4.640 0.098 0.000 0.239 9 D C -1.370 174.978 176.300 0.079 0.000 1.084 9 D CA -0.709 53.341 54.000 0.084 0.000 0.843 9 D CB 0.900 41.741 40.800 0.068 0.000 1.097 9 D HN 0.207 8.622 8.370 0.076 0.000 0.531 10 N N 4.415 123.153 118.700 0.063 0.000 3.327 10 N HA 0.065 4.813 4.740 0.013 0.000 0.196 10 N C -0.911 174.469 175.510 -0.216 0.000 1.296 10 N CA -0.099 52.944 53.050 -0.012 0.000 1.122 10 N CB 0.908 39.458 38.487 0.106 0.000 1.279 10 N HN 0.190 8.622 8.380 0.086 0.000 0.559 11 D N 2.047 122.312 120.400 -0.226 0.000 3.659 11 D HA -0.350 4.155 4.640 -0.534 -0.186 0.218 11 D C 0.087 175.973 176.300 -0.691 0.000 1.220 11 D CA 0.885 54.566 54.000 -0.532 0.000 0.803 11 D CB -1.122 39.303 40.800 -0.624 0.000 1.180 11 D HN 0.062 8.380 8.370 -0.086 0.000 0.610 12 K N 3.204 123.250 120.400 -0.591 0.000 2.184 12 K HA 0.148 4.340 4.320 -0.214 0.000 0.259 12 K C -0.627 175.809 176.600 -0.274 0.000 1.119 12 K CA -1.148 54.927 56.287 -0.354 0.000 0.991 12 K CB -0.340 31.993 32.500 -0.279 0.000 1.522 12 K HN -0.197 7.598 8.250 -0.586 0.103 0.405 13 W N 6.054 127.350 121.300 -0.008 0.000 2.666 13 W HA -0.150 4.534 4.660 0.040 0.000 0.365 13 W C -0.706 175.815 176.519 0.003 0.000 1.224 13 W CA -0.176 57.154 57.345 -0.025 0.000 1.515 13 W CB -0.992 28.392 29.460 -0.126 0.000 1.562 13 W HN 0.097 8.212 8.180 -0.109 0.000 0.455 14 V N 2.479 122.497 119.914 0.173 0.000 3.230 14 V HA 0.346 4.535 4.120 0.115 0.000 0.302 14 V C -1.829 174.316 176.094 0.084 0.000 1.421 14 V CA -2.938 59.427 62.300 0.108 0.000 1.065 14 V CB 4.135 35.994 31.823 0.060 0.000 1.097 14 V HN -0.112 8.076 8.190 0.174 0.106 0.460 15 D N -1.706 118.722 120.400 0.047 0.000 2.529 15 D HA 0.178 4.946 4.640 0.009 -0.122 0.273 15 D C -1.204 175.096 176.300 -0.001 0.000 1.197 15 D CA -0.851 53.154 54.000 0.009 0.000 1.070 15 D CB 1.854 42.644 40.800 -0.016 0.000 1.134 15 D HN 0.034 8.431 8.370 0.045 0.000 0.590 16 T N -2.365 112.164 114.554 -0.041 0.000 2.661 16 T HA 0.258 4.650 4.350 0.070 0.000 0.303 16 T C -2.278 172.379 174.700 -0.072 0.000 1.658 16 T CA -0.695 61.407 62.100 0.002 0.000 0.974 16 T CB 1.197 70.072 68.868 0.010 0.000 1.857 16 T HN -0.145 8.040 8.240 -0.092 0.000 0.475 17 H N 1.186 120.232 119.070 -0.041 0.000 3.065 17 H HA 0.396 4.922 4.556 -0.051 0.000 0.279 17 H C -0.542 174.761 175.328 -0.042 0.000 1.594 17 H CA -0.863 55.160 56.048 -0.042 0.000 1.547 17 H CB 3.147 32.892 29.762 -0.028 0.000 1.771 17 H HN 0.328 8.711 8.280 0.171 0.000 0.871 18 V N -1.226 118.761 119.914 0.121 0.000 2.509 18 V HA -0.161 3.977 4.120 0.030 0.000 0.284 18 V C 0.500 176.628 176.094 0.058 0.000 1.047 18 V CA 0.308 62.642 62.300 0.057 0.000 0.952 18 V CB 0.443 32.289 31.823 0.040 0.000 0.988 18 V HN 0.141 8.451 8.190 0.200 0.000 0.469 19 G N 6.269 115.096 108.800 0.046 0.000 2.212 19 G HA2 -0.445 3.532 3.960 0.027 0.000 0.267 19 G HA3 -0.445 3.482 3.960 0.032 0.052 0.267 19 G C -0.291 174.625 174.900 0.026 0.000 1.002 19 G CA 1.148 46.268 45.100 0.033 0.000 0.729 19 G HN 0.165 8.364 8.290 0.050 0.121 0.517 20 K N 0.664 121.085 120.400 0.036 0.000 2.021 20 K HA -0.222 4.102 4.320 0.007 0.000 0.238 20 K C -0.005 176.601 176.600 0.009 0.000 1.149 20 K CA -0.378 55.922 56.287 0.022 0.000 1.105 20 K CB -1.689 30.837 32.500 0.043 0.000 1.246 20 K HN -0.404 7.812 8.250 0.052 0.066 0.307 21 T N 7.729 122.283 114.554 0.001 0.000 2.640 21 T HA -0.292 4.167 4.350 -0.003 -0.112 0.252 21 T C -0.206 174.484 174.700 -0.017 0.000 1.038 21 T CA 1.607 63.703 62.100 -0.006 0.000 1.307 21 T CB -0.709 68.156 68.868 -0.006 0.000 1.014 21 T HN 0.011 8.230 8.240 0.001 0.022 0.523 22 T N 10.089 124.631 114.554 -0.020 0.000 2.875 22 T HA 0.077 4.404 4.350 -0.039 0.000 0.307 22 T C -1.261 173.402 174.700 -0.062 0.000 1.013 22 T CA 0.058 62.137 62.100 -0.035 0.000 0.970 22 T CB 0.112 68.965 68.868 -0.025 0.000 0.986 22 T HN -0.109 8.123 8.240 -0.012 0.000 0.536 23 E N 8.655 128.795 120.200 -0.099 0.000 2.289 23 E HA 0.229 4.692 4.350 -0.132 -0.193 0.278 23 E C -0.831 175.585 176.600 -0.308 0.000 1.032 23 E CA -0.456 55.835 56.400 -0.181 0.000 0.854 23 E CB 1.007 30.599 29.700 -0.181 0.000 1.046 23 E HN 0.142 8.452 8.360 -0.084 0.000 0.409 24 I N 5.599 125.978 120.570 -0.318 0.000 2.493 24 I HA 0.283 4.235 4.170 -0.363 0.000 0.279 24 I C -1.556 174.373 176.117 -0.314 0.000 1.045 24 I CA -1.160 59.947 61.300 -0.322 0.000 1.106 24 I CB 2.102 40.003 38.000 -0.166 0.000 1.216 24 I HN -0.010 8.062 8.210 -0.229 0.000 0.459 25 H N 7.552 126.564 119.070 -0.098 0.000 2.969 25 H HA 0.061 4.560 4.556 -0.095 0.000 0.269 25 H C -0.506 174.734 175.328 -0.146 0.000 1.223 25 H CA -0.799 55.186 56.048 -0.105 0.000 1.400 25 H CB -1.240 28.473 29.762 -0.082 0.000 1.500 25 H HN 0.312 8.207 8.280 -0.642 0.000 0.486 26 L N 5.226 126.404 121.223 -0.074 0.000 2.334 26 L HA 0.193 4.380 4.340 -0.255 0.000 0.277 26 L C -0.427 176.473 176.870 0.050 0.000 1.075 26 L CA -0.609 54.136 54.840 -0.158 0.000 0.804 26 L CB 1.067 42.850 42.059 -0.461 0.000 1.174 26 L HN -0.214 7.995 8.230 -0.037 0.000 0.438 27 K N 0.431 120.833 120.400 0.004 0.000 2.168 27 K HA 0.244 4.550 4.320 -0.023 0.000 0.239 27 K C 0.031 176.803 176.600 0.286 0.000 0.999 27 K CA -0.752 55.572 56.287 0.062 0.000 0.900 27 K CB 2.353 34.856 32.500 0.005 0.000 1.111 27 K HN 0.178 8.366 8.250 -0.104 0.000 0.452 28 G N 0.021 108.970 108.800 0.249 0.000 2.593 28 G HA2 -0.005 4.372 3.960 0.694 0.000 0.103 28 G HA3 -0.005 4.123 3.960 0.279 0.000 0.103 28 G C -1.820 173.246 174.900 0.277 0.000 1.103 28 G CA 0.310 45.639 45.100 0.381 0.000 1.109 28 G HN 0.260 8.613 8.290 0.107 0.000 0.516 29 N N 0.312 119.241 118.700 0.381 0.000 3.321 29 N HA 0.396 5.249 4.740 0.188 0.000 0.217 29 N C -2.098 173.609 175.510 0.329 0.000 1.405 29 N CA -0.809 52.403 53.050 0.269 0.000 0.799 29 N CB 1.208 39.819 38.487 0.207 0.000 1.619 29 N HN -0.322 8.412 8.380 0.589 0.000 0.648 30 P HA -0.052 4.689 4.420 0.536 0.000 0.221 30 P C -0.031 177.397 177.300 0.213 0.000 1.141 30 P CA 1.335 64.665 63.100 0.383 0.000 0.794 30 P CB 0.243 32.163 31.700 0.366 0.000 0.764 31 T N -7.531 107.114 114.554 0.151 0.000 3.273 31 T HA 0.056 4.424 4.350 0.031 0.000 0.254 31 T C 0.409 175.143 174.700 0.058 0.000 1.002 31 T CA 0.831 62.973 62.100 0.069 0.000 0.913 31 T CB -0.173 68.726 68.868 0.052 0.000 1.056 31 T HN -0.567 7.872 8.240 0.166 -0.099 0.576 32 T N 1.066 115.684 114.554 0.106 0.000 3.034 32 T HA 0.105 4.502 4.350 0.080 0.000 0.248 32 T C 0.603 175.332 174.700 0.048 0.000 1.040 32 T CA 0.619 62.785 62.100 0.110 0.000 1.107 32 T CB 1.160 70.156 68.868 0.215 0.000 0.932 32 T HN 0.013 8.254 8.240 0.160 0.095 0.474 33 G N 0.063 108.862 108.800 -0.001 0.000 3.288 33 G HA2 -0.193 3.647 3.960 -0.200 0.000 0.195 33 G HA3 -0.193 3.609 3.960 -0.264 0.000 0.195 33 G C -1.473 173.285 174.900 -0.237 0.000 1.093 33 G CA -0.138 44.860 45.100 -0.171 0.000 0.852 33 G HN -0.224 8.102 8.290 0.060 0.000 0.453 34 Y N 1.011 121.142 120.300 -0.282 0.000 2.356 34 Y HA 0.028 4.386 4.550 -0.373 -0.032 0.341 34 Y C -1.742 173.962 175.900 -0.328 0.000 1.343 34 Y CA 0.196 57.951 58.100 -0.575 0.000 1.570 34 Y CB 2.044 39.570 38.460 -1.556 0.000 1.558 34 Y HN -0.485 7.853 8.280 0.096 0.000 0.557 35 M N -4.133 115.354 119.600 -0.187 0.000 2.520 35 M HA 0.333 5.125 4.480 0.520 0.000 0.283 35 M C -2.663 173.689 176.300 0.086 0.000 1.237 35 M CA -0.478 54.952 55.300 0.217 0.000 0.885 35 M CB 3.898 36.677 32.600 0.299 0.000 1.727 35 M HN 0.374 8.435 8.290 -0.384 -0.002 0.468 36 W N 3.413 124.685 121.300 -0.047 0.000 2.309 36 W HA 0.429 5.219 4.660 -0.066 -0.169 0.332 36 W C -1.035 175.390 176.519 -0.158 0.000 0.962 36 W CA -1.127 55.981 57.345 -0.395 0.000 1.497 36 W CB 0.331 28.895 29.460 -1.494 0.000 1.308 36 W HN 0.383 8.683 8.180 0.199 0.000 0.384 37 T N -0.641 114.103 114.554 0.316 0.000 2.626 37 T HA 0.465 4.978 4.350 0.271 0.000 0.279 37 T C -1.799 173.070 174.700 0.281 0.000 0.983 37 T CA -2.952 59.322 62.100 0.290 0.000 1.059 37 T CB 2.958 71.999 68.868 0.289 0.000 1.396 37 T HN -0.218 8.180 8.240 0.264 0.000 0.519 38 R N 2.033 122.699 120.500 0.276 0.000 2.221 38 R HA 0.449 5.207 4.340 0.282 -0.248 0.327 38 R C -0.266 176.254 176.300 0.367 0.000 1.033 38 R CA -0.511 55.789 56.100 0.333 0.000 0.887 38 R CB 0.931 31.432 30.300 0.335 0.000 1.057 38 R HN 0.206 8.633 8.270 0.263 0.000 0.455 39 V N 5.264 125.313 119.914 0.225 0.000 2.814 39 V HA -0.389 3.765 4.120 0.057 0.000 0.307 39 V C 0.389 176.405 176.094 -0.130 0.000 1.089 39 V CA 2.354 64.697 62.300 0.072 0.000 1.212 39 V CB 0.317 32.169 31.823 0.048 0.000 0.912 39 V HN -0.089 8.233 8.190 0.219 0.000 0.497 40 G N 5.826 114.473 108.800 -0.254 0.000 2.205 40 G HA2 -0.230 3.266 3.960 -0.773 0.000 0.261 40 G HA3 -0.230 3.517 3.960 -0.356 0.000 0.261 40 G C -0.806 173.611 174.900 -0.805 0.000 0.980 40 G CA 0.791 45.551 45.100 -0.567 0.000 0.632 40 G HN 0.447 8.658 8.290 -0.132 0.000 0.533 41 F N -3.395 116.566 119.950 0.020 0.000 2.798 41 F HA 0.192 4.725 4.527 0.010 0.000 0.328 41 F C -0.405 175.408 175.800 0.021 0.000 1.098 41 F CA -1.087 56.925 58.000 0.020 0.000 1.172 41 F CB 1.480 40.498 39.000 0.031 0.000 1.072 41 F HN -0.552 7.611 8.300 -0.067 0.097 0.555 42 V N 1.839 121.826 119.914 0.122 0.000 2.479 42 V HA -0.346 3.849 4.120 0.125 0.000 0.284 42 V C 1.149 177.257 176.094 0.024 0.000 0.981 42 V CA 1.921 64.268 62.300 0.079 0.000 1.139 42 V CB -2.522 29.319 31.823 0.030 0.000 0.947 42 V HN -0.417 7.809 8.190 0.060 0.000 0.468 43 G N 6.244 115.059 108.800 0.025 0.000 2.339 43 G HA2 -0.274 3.650 3.960 -0.060 0.000 0.209 43 G HA3 -0.274 3.638 3.960 -0.080 0.000 0.209 43 G C -0.599 174.301 174.900 -0.000 0.000 1.015 43 G CA -0.462 44.617 45.100 -0.034 0.000 0.635 43 G HN 0.007 8.336 8.290 0.066 0.000 0.499 44 K N 1.042 121.476 120.400 0.057 0.000 2.143 44 K HA -0.085 4.260 4.320 0.042 0.000 0.239 44 K C -0.599 176.037 176.600 0.060 0.000 1.048 44 K CA 0.227 56.557 56.287 0.073 0.000 0.867 44 K CB 0.314 32.904 32.500 0.151 0.000 1.088 44 K HN -0.224 7.891 8.250 0.088 0.188 0.510 45 D N -1.084 119.344 120.400 0.048 0.000 2.201 45 D HA -0.104 4.554 4.640 0.030 0.000 0.209 45 D C 0.202 176.520 176.300 0.029 0.000 0.961 45 D CA 1.631 55.651 54.000 0.032 0.000 0.861 45 D CB 0.268 41.080 40.800 0.019 0.000 0.997 45 D HN 0.071 8.471 8.370 0.050 0.000 0.486 46 V N -0.282 119.643 119.914 0.018 0.000 2.540 46 V HA 0.134 4.235 4.120 -0.033 0.000 0.302 46 V C -0.266 175.750 176.094 -0.130 0.000 1.035 46 V CA -0.918 61.358 62.300 -0.040 0.000 0.873 46 V CB 2.108 33.900 31.823 -0.051 0.000 0.992 46 V HN -0.473 7.738 8.190 0.036 0.000 0.428 47 L N 5.547 126.626 121.223 -0.241 0.000 2.084 47 L HA -0.017 3.877 4.340 -0.744 0.000 0.202 47 L C 0.778 177.004 176.870 -1.073 0.000 1.074 47 L CA 1.178 55.632 54.840 -0.644 0.000 0.757 47 L CB -0.008 41.881 42.059 -0.284 0.000 0.918 47 L HN 0.510 8.651 8.230 -0.148 0.000 0.444 48 S N -2.805 112.590 115.700 -0.508 0.000 2.687 48 S HA -0.285 3.956 4.470 -0.382 0.000 0.248 48 S C -0.323 174.078 174.600 -0.331 0.000 1.390 48 S CA 1.084 59.061 58.200 -0.371 0.000 0.963 48 S CB 0.809 63.897 63.200 -0.187 0.000 0.957 48 S HN -0.643 7.473 8.310 -0.323 0.000 0.584 49 D N -0.050 120.240 120.400 -0.184 0.000 2.326 49 D HA 0.112 4.703 4.640 -0.082 0.000 0.095 49 D C -0.993 175.271 176.300 -0.061 0.000 1.442 49 D CA 1.647 55.590 54.000 -0.095 0.000 1.342 49 D CB 1.645 42.422 40.800 -0.038 0.000 2.455 49 D HN 0.046 8.321 8.370 -0.159 0.000 0.200 50 E N -1.563 118.602 120.200 -0.059 0.000 2.489 50 E HA 0.035 4.363 4.350 -0.038 0.000 0.208 50 E C -0.242 176.311 176.600 -0.078 0.000 0.814 50 E CA 0.518 56.889 56.400 -0.048 0.000 1.348 50 E CB 1.152 30.835 29.700 -0.027 0.000 1.334 50 E HN -0.077 8.244 8.360 -0.065 0.000 0.672 51 I N 0.254 120.742 120.570 -0.137 0.000 2.130 51 I HA -0.169 3.817 4.170 -0.307 0.000 0.232 51 I C -0.335 175.641 176.117 -0.235 0.000 1.064 51 I CA 0.869 61.991 61.300 -0.297 0.000 1.338 51 I CB 0.038 37.793 38.000 -0.409 0.000 1.084 51 I HN -0.586 7.555 8.210 -0.115 0.000 0.404 52 L N -2.024 119.096 121.223 -0.171 0.000 2.265 52 L HA 0.027 4.369 4.340 0.003 0.000 0.289 52 L C -0.435 176.395 176.870 -0.066 0.000 1.033 52 L CA -1.241 53.559 54.840 -0.066 0.000 0.814 52 L CB 1.059 43.089 42.059 -0.047 0.000 1.203 52 L HN -0.508 7.614 8.230 -0.180 0.000 0.423 53 E N 6.979 127.158 120.200 -0.034 0.000 2.323 53 E HA -0.145 4.169 4.350 -0.059 0.000 0.313 53 E C -0.580 175.994 176.600 -0.044 0.000 1.236 53 E CA -0.171 56.205 56.400 -0.041 0.000 1.333 53 E CB -1.214 28.475 29.700 -0.018 0.000 1.138 53 E HN 0.444 8.722 8.360 -0.005 0.079 0.492 54 V N 3.642 123.513 119.914 -0.072 0.000 2.266 54 V HA -0.158 4.133 4.120 -0.038 -0.194 0.240 54 V C 0.020 176.082 176.094 -0.053 0.000 1.225 54 V CA -0.256 62.007 62.300 -0.063 0.000 1.237 54 V CB -1.894 29.875 31.823 -0.089 0.000 1.343 54 V HN 0.601 8.677 8.190 -0.101 0.053 0.496 55 V N 7.585 127.482 119.914 -0.028 0.000 2.287 55 V HA -0.073 4.035 4.120 -0.020 0.000 0.246 55 V C -1.124 174.973 176.094 0.005 0.000 1.165 55 V CA -0.805 61.487 62.300 -0.013 0.000 1.088 55 V CB -2.793 29.027 31.823 -0.006 0.000 1.242 55 V HN 0.829 8.982 8.190 -0.023 0.024 0.497 56 C N 8.411 127.719 119.300 0.014 0.000 2.358 56 C HA 0.633 5.326 4.460 0.042 -0.208 0.342 56 C C -0.887 174.149 174.990 0.077 0.000 1.234 56 C CA -2.021 57.026 59.018 0.048 0.000 1.969 56 C CB 2.109 29.887 27.740 0.064 0.000 2.346 56 C HN -0.152 8.057 8.230 -0.000 0.021 0.525 57 K N 7.271 127.728 120.400 0.096 0.000 2.579 57 K HA 0.369 4.767 4.320 0.131 0.000 0.250 57 K C -1.759 174.943 176.600 0.170 0.000 0.952 57 K CA -2.174 54.185 56.287 0.120 0.000 0.857 57 K CB 1.689 34.238 32.500 0.081 0.000 1.123 57 K HN 0.814 9.006 8.250 0.084 0.109 0.433 58 Y N 7.313 127.672 120.300 0.098 0.000 2.585 58 Y HA 0.087 4.726 4.550 0.149 0.000 0.354 58 Y C -0.305 175.622 175.900 0.045 0.000 1.024 58 Y CA -1.118 57.053 58.100 0.119 0.000 1.321 58 Y CB -0.280 38.285 38.460 0.175 0.000 1.151 58 Y HN 0.407 8.876 8.280 0.314 0.000 0.525 59 T N 10.908 125.582 114.554 0.201 0.000 2.753 59 T HA 0.384 4.832 4.350 0.163 0.000 0.297 59 T C -2.118 172.658 174.700 0.127 0.000 0.981 59 T CA -2.304 59.877 62.100 0.135 0.000 0.956 59 T CB 0.449 69.332 68.868 0.025 0.000 0.936 59 T HN -0.051 8.186 8.240 -0.005 0.000 0.463 60 P HA 0.401 5.005 4.420 0.158 -0.089 0.231 60 P C -1.487 175.853 177.300 0.068 0.000 1.833 60 P CA -1.394 61.799 63.100 0.156 0.000 1.023 60 P CB -0.463 31.339 31.700 0.170 0.000 1.643 61 T N 1.717 116.291 114.554 0.033 0.000 2.923 61 T HA -0.212 4.150 4.350 0.019 0.000 0.309 61 T C -1.441 173.268 174.700 0.015 0.000 1.059 61 T CA 0.591 62.700 62.100 0.015 0.000 1.133 61 T CB -0.899 67.965 68.868 -0.007 0.000 1.053 61 T HN -0.517 7.648 8.240 0.024 0.089 0.530 62 P HA -0.086 4.509 4.420 0.019 -0.164 0.280 62 P C -0.858 176.447 177.300 0.007 0.000 1.278 62 P CA -0.607 62.501 63.100 0.013 0.000 0.787 62 P CB 0.769 32.475 31.700 0.010 0.000 1.163 63 S N -1.577 114.127 115.700 0.008 0.000 2.632 63 S HA -0.096 4.377 4.470 0.005 0.000 0.254 63 S C 0.735 175.335 174.600 0.000 0.000 1.291 63 S CA 0.893 59.096 58.200 0.005 0.000 0.974 63 S CB 0.223 63.427 63.200 0.007 0.000 1.016 63 S HN -0.135 8.181 8.310 0.010 0.000 0.579 64 S N 0.433 116.132 115.700 -0.001 0.000 2.361 64 S HA -0.123 4.343 4.470 -0.007 0.000 0.214 64 S C 0.729 175.328 174.600 -0.003 0.000 1.034 64 S CA 2.868 61.065 58.200 -0.004 0.000 1.025 64 S CB -0.385 62.812 63.200 -0.004 0.000 0.996 64 S HN 0.204 8.514 8.310 0.000 0.000 0.422 65 T N 0.323 114.877 114.554 -0.001 0.000 3.045 65 T HA 0.115 4.464 4.350 -0.001 0.000 0.239 65 T C -1.314 173.387 174.700 0.001 0.000 1.008 65 T CA 1.029 63.129 62.100 -0.000 0.000 1.143 65 T CB -0.818 68.049 68.868 -0.001 0.000 0.894 65 T HN -0.115 8.125 8.240 -0.000 0.000 0.451 66 P HA 0.228 4.650 4.420 0.003 0.000 0.312 66 P C -1.538 175.765 177.300 0.005 0.000 1.307 66 P CA -0.474 62.628 63.100 0.004 0.000 0.738 66 P CB 0.889 32.592 31.700 0.004 0.000 1.422 67 M N -4.618 114.985 119.600 0.006 0.000 2.621 67 M HA 0.113 4.598 4.480 0.009 0.000 0.421 67 M C -1.102 175.204 176.300 0.010 0.000 1.180 67 M CA -0.127 55.178 55.300 0.008 0.000 0.875 67 M CB 1.467 34.071 32.600 0.007 0.000 1.572 67 M HN -0.240 8.053 8.290 0.006 0.000 0.541 68 V N 1.692 121.611 119.914 0.010 0.000 3.416 68 V HA 0.105 4.231 4.120 0.010 0.000 0.334 68 V C -0.991 175.112 176.094 0.015 0.000 1.271 68 V CA 0.605 62.911 62.300 0.010 0.000 1.274 68 V CB 0.034 31.862 31.823 0.008 0.000 1.153 68 V HN -0.528 7.667 8.190 0.008 0.000 0.433 69 G N 1.400 110.211 108.800 0.017 0.000 3.430 69 G HA2 -0.002 3.971 3.960 0.022 0.000 0.298 69 G HA3 -0.002 3.975 3.960 0.028 0.000 0.298 69 G C -1.498 173.419 174.900 0.028 0.000 2.115 69 G CA 0.319 45.434 45.100 0.024 0.000 0.686 69 G HN -0.415 7.758 8.290 0.016 0.127 0.404 70 V N 5.292 125.227 119.914 0.035 0.000 2.743 70 V HA -0.011 4.158 4.120 0.034 -0.028 0.356 70 V C -1.524 174.609 176.094 0.065 0.000 1.594 70 V CA -0.899 61.426 62.300 0.043 0.000 1.652 70 V CB -1.028 30.820 31.823 0.041 0.000 1.389 70 V HN 0.152 8.363 8.190 0.034 0.000 0.514 71 G N 1.080 109.913 108.800 0.055 0.000 2.416 71 G HA2 0.274 4.274 3.960 0.065 0.000 0.324 71 G HA3 0.274 4.298 3.960 0.106 0.000 0.324 71 G C -2.223 172.686 174.900 0.014 0.000 1.194 71 G CA -0.902 44.236 45.100 0.064 0.000 0.922 71 G HN -0.560 7.651 8.290 0.040 0.103 0.467 72 G N 0.919 109.703 108.800 -0.027 0.000 3.244 72 G HA2 0.858 4.986 3.960 -0.085 0.000 0.197 72 G HA3 0.858 4.773 3.960 -0.076 0.000 0.197 72 G C -1.986 172.748 174.900 -0.277 0.000 1.531 72 G CA -0.614 44.421 45.100 -0.108 0.000 0.747 72 G HN -0.167 8.127 8.290 0.006 0.000 0.763 73 I N -6.111 114.202 120.570 -0.429 0.000 3.550 73 I HA 0.631 4.299 4.170 -0.903 -0.039 0.307 73 I C -2.511 173.016 176.117 -0.984 0.000 1.178 73 I CA -1.990 58.902 61.300 -0.681 0.000 1.001 73 I CB 3.793 41.627 38.000 -0.276 0.000 1.360 73 I HN 0.221 8.242 8.210 -0.314 0.000 0.477 74 Y N -3.324 116.846 120.300 -0.217 0.000 2.488 74 Y HA 0.253 4.632 4.550 -0.285 0.000 0.330 74 Y C -0.497 175.327 175.900 -0.127 0.000 1.013 74 Y CA -1.655 56.301 58.100 -0.240 0.000 1.304 74 Y CB 0.504 38.809 38.460 -0.257 0.000 1.098 74 Y HN -0.029 8.116 8.280 -0.225 0.000 0.498 75 V N 6.788 126.729 119.914 0.044 0.000 2.372 75 V HA -0.048 4.263 4.120 0.065 -0.151 0.261 75 V C -1.112 175.003 176.094 0.036 0.000 1.055 75 V CA 0.491 62.829 62.300 0.062 0.000 0.930 75 V CB -0.259 31.620 31.823 0.094 0.000 1.031 75 V HN 0.137 8.340 8.190 0.021 0.000 0.479 76 V N 9.533 129.441 119.914 -0.011 0.000 2.370 76 V HA 0.305 4.435 4.120 0.017 0.000 0.283 76 V C -1.632 174.445 176.094 -0.027 0.000 1.023 76 V CA -1.006 61.290 62.300 -0.008 0.000 0.857 76 V CB 1.068 32.885 31.823 -0.011 0.000 0.985 76 V HN -0.008 8.150 8.190 -0.053 0.000 0.443 77 L N 8.462 129.678 121.223 -0.013 0.000 2.301 77 L HA 0.294 4.790 4.340 -0.030 -0.174 0.278 77 L C -1.121 175.741 176.870 -0.015 0.000 1.022 77 L CA -1.187 53.643 54.840 -0.017 0.000 0.854 77 L CB 0.878 42.932 42.059 -0.007 0.000 1.226 77 L HN -0.076 8.040 8.230 -0.001 0.113 0.429 78 V N 3.018 122.924 119.914 -0.014 0.000 2.334 78 V HA 0.115 4.227 4.120 -0.014 0.000 0.267 78 V C -1.182 174.913 176.094 0.002 0.000 1.040 78 V CA -1.057 61.238 62.300 -0.009 0.000 0.866 78 V CB -0.730 31.089 31.823 -0.007 0.000 1.019 78 V HN 0.049 8.228 8.190 -0.019 0.000 0.468 79 K N 8.469 128.872 120.400 0.005 0.000 2.347 79 K HA 0.411 4.742 4.320 0.020 0.000 0.262 79 K C -2.236 174.388 176.600 0.040 0.000 1.052 79 K CA -2.910 53.388 56.287 0.018 0.000 0.946 79 K CB 0.912 33.417 32.500 0.009 0.000 1.220 79 K HN -0.097 8.026 8.250 -0.005 0.125 0.450 80 P HA -0.136 4.421 4.420 0.228 0.000 0.252 80 P C -0.103 177.267 177.300 0.118 0.000 1.183 80 P CA 0.719 63.900 63.100 0.135 0.000 0.973 80 P CB -0.264 31.484 31.700 0.080 0.000 0.990 81 R N 5.040 125.608 120.500 0.114 0.000 2.075 81 R HA -0.228 4.143 4.340 0.051 0.000 0.232 81 R C 0.366 176.732 176.300 0.110 0.000 1.126 81 R CA 2.361 58.505 56.100 0.074 0.000 0.963 81 R CB 0.576 30.892 30.300 0.026 0.000 0.858 81 R HN 0.144 8.476 8.270 0.104 0.000 0.435 82 K N -3.108 117.435 120.400 0.239 0.000 2.280 82 K HA 0.269 4.667 4.320 0.130 0.000 0.234 82 K C -1.679 175.040 176.600 0.198 0.000 1.028 82 K CA -1.729 54.717 56.287 0.265 0.000 0.882 82 K CB 2.204 34.870 32.500 0.276 0.000 1.194 82 K HN -0.765 7.681 8.250 0.327 0.000 0.458 83 R N -0.798 119.717 120.500 0.026 0.000 2.338 83 R HA -0.039 4.124 4.340 -0.295 0.000 0.317 83 R C -0.834 175.337 176.300 -0.215 0.000 0.968 83 R CA -0.058 55.941 56.100 -0.169 0.000 0.849 83 R CB 0.506 30.744 30.300 -0.103 0.000 1.128 83 R HN 0.380 8.689 8.270 0.065 0.000 0.448 84 G N 2.558 111.088 108.800 -0.449 0.000 2.534 84 G HA2 -0.160 3.718 3.960 -0.137 0.000 0.142 84 G HA3 -0.160 3.566 3.960 -0.390 0.000 0.142 84 G C -2.939 171.686 174.900 -0.459 0.000 1.178 84 G CA 0.109 44.988 45.100 -0.368 0.000 1.037 84 G HN -0.170 7.681 8.290 -0.602 0.079 0.474 85 H N 1.699 120.801 119.070 0.055 0.000 2.787 85 H HA 0.184 4.780 4.556 0.066 0.000 0.275 85 H C -0.495 175.053 175.328 0.366 0.000 1.183 85 H CA -0.257 55.876 56.048 0.142 0.000 1.290 85 H CB -0.027 29.820 29.762 0.143 0.000 1.438 85 H HN 0.168 8.520 8.280 0.120 0.000 0.487 86 H N 6.879 126.011 119.070 0.104 0.000 2.651 86 H HA 0.332 4.919 4.556 0.051 0.000 0.353 86 H C -1.273 174.049 175.328 -0.011 0.000 1.178 86 H CA -1.793 54.280 56.048 0.042 0.000 1.224 86 H CB 3.188 32.953 29.762 0.006 0.000 1.702 86 H HN 0.043 8.400 8.280 0.129 0.000 0.550 87 T N 0.483 115.053 114.554 0.027 0.000 3.012 87 T HA 0.158 4.528 4.350 -0.211 -0.147 0.330 87 T C -1.541 173.059 174.700 -0.166 0.000 1.321 87 T CA -0.229 61.743 62.100 -0.212 0.000 1.067 87 T CB 3.110 71.628 68.868 -0.584 0.000 1.235 87 T HN 0.148 8.409 8.240 0.034 0.000 0.479 88 L N 5.701 126.810 121.223 -0.190 0.000 2.314 88 L HA 0.289 4.602 4.340 -0.045 0.000 0.275 88 L C -1.447 175.381 176.870 -0.069 0.000 1.068 88 L CA -1.576 53.212 54.840 -0.087 0.000 0.894 88 L CB 0.789 42.820 42.059 -0.048 0.000 1.275 88 L HN 0.576 8.524 8.230 -0.260 0.126 0.432 89 E N 7.304 127.498 120.200 -0.010 0.000 1.791 89 E HA -0.058 4.286 4.350 -0.010 0.000 0.263 89 E C -1.599 175.098 176.600 0.162 0.000 1.213 89 E CA -0.046 56.383 56.400 0.049 0.000 0.991 89 E CB -0.736 29.009 29.700 0.076 0.000 1.068 89 E HN 0.269 8.634 8.360 0.008 0.000 0.417 90 L N 5.284 126.641 121.223 0.224 0.000 2.272 90 L HA 0.620 5.368 4.340 0.328 -0.211 0.289 90 L C -1.791 175.398 176.870 0.531 0.000 1.032 90 L CA -0.945 54.125 54.840 0.384 0.000 0.810 90 L CB 1.445 43.759 42.059 0.424 0.000 1.205 90 L HN -0.133 8.202 8.230 0.175 0.000 0.422 91 V N 2.148 122.286 119.914 0.375 0.000 3.001 91 V HA 0.309 4.547 4.120 0.196 0.000 0.314 91 V C -2.863 173.070 176.094 -0.269 0.000 1.099 91 V CA -3.149 59.227 62.300 0.126 0.000 0.989 91 V CB 4.721 36.590 31.823 0.077 0.000 1.040 91 V HN 0.676 9.056 8.190 0.316 0.000 0.434 92 Y N 6.790 126.602 120.300 -0.812 0.000 2.700 92 Y HA 0.924 5.104 4.550 -1.126 -0.306 0.333 92 Y C -1.160 174.599 175.900 -0.236 0.000 1.036 92 Y CA -2.057 55.453 58.100 -0.983 0.000 1.287 92 Y CB -0.130 37.515 38.460 -1.359 0.000 1.132 92 Y HN -0.159 7.897 8.280 -0.373 0.000 0.510 93 T N 4.577 119.052 114.554 -0.132 0.000 2.926 93 T HA 0.675 5.432 4.350 0.214 -0.279 0.289 93 T C -0.966 173.657 174.700 -0.128 0.000 1.054 93 T CA -3.615 58.496 62.100 0.018 0.000 1.015 93 T CB 2.912 71.770 68.868 -0.016 0.000 1.167 93 T HN 0.002 8.143 8.240 -0.165 0.000 0.526 94 R N 4.391 124.724 120.500 -0.278 0.000 2.369 94 R HA 0.623 4.959 4.340 -0.236 -0.138 0.310 94 R C -1.491 174.764 176.300 -0.075 0.000 1.141 94 R CA -2.573 53.354 56.100 -0.287 0.000 1.116 94 R CB -0.900 29.093 30.300 -0.512 0.000 1.135 94 R HN -0.371 7.755 8.270 -0.241 0.000 0.529 95 P HA -0.199 4.153 4.420 -0.113 0.000 0.218 95 P C -0.105 177.073 177.300 -0.203 0.000 1.146 95 P CA 2.071 65.086 63.100 -0.141 0.000 0.820 95 P CB -0.077 31.478 31.700 -0.241 0.000 0.778 96 F N -4.419 115.458 119.950 -0.122 0.000 2.163 96 F HA -0.159 4.317 4.527 -0.085 0.000 0.297 96 F C 1.302 177.036 175.800 -0.110 0.000 1.094 96 F CA 2.187 60.122 58.000 -0.108 0.000 1.290 96 F CB -0.442 38.489 39.000 -0.116 0.000 1.017 96 F HN 0.057 8.533 8.300 0.358 0.038 0.483 97 E N -2.528 117.703 120.200 0.052 0.000 2.075 97 E HA 0.214 4.560 4.350 -0.008 0.000 0.193 97 E C 0.558 177.128 176.600 -0.049 0.000 0.950 97 E CA 0.391 56.776 56.400 -0.026 0.000 0.859 97 E CB 1.361 31.011 29.700 -0.084 0.000 0.846 97 E HN -0.402 7.897 8.360 0.050 0.092 0.467 98 G N -2.075 106.681 108.800 -0.073 0.000 2.320 98 G HA2 0.006 3.936 3.960 -0.051 0.000 0.297 98 G HA3 0.006 3.930 3.960 -0.060 0.000 0.297 98 G C -2.800 172.065 174.900 -0.059 0.000 1.344 98 G CA -0.237 44.827 45.100 -0.061 0.000 0.851 98 G HN -0.510 7.717 8.290 -0.105 0.000 0.567 99 I N -1.235 119.313 120.570 -0.038 0.000 2.428 99 I HA 0.244 4.410 4.170 -0.006 0.000 0.296 99 I C -0.274 175.842 176.117 -0.002 0.000 0.985 99 I CA -0.651 60.640 61.300 -0.015 0.000 1.260 99 I CB 1.411 39.402 38.000 -0.016 0.000 1.389 99 I HN 0.240 8.427 8.210 -0.039 0.000 0.484 100 K N 5.317 125.732 120.400 0.024 0.000 2.512 100 K HA 0.422 4.749 4.320 0.011 0.000 0.263 100 K C -1.566 175.054 176.600 0.033 0.000 0.966 100 K CA -3.003 53.300 56.287 0.026 0.000 0.851 100 K CB 1.832 34.353 32.500 0.034 0.000 1.395 100 K HN -0.397 8.045 8.250 0.043 -0.166 0.440 101 P HA -0.194 4.248 4.420 0.038 0.000 0.217 101 P C -0.249 177.072 177.300 0.035 0.000 1.150 101 P CA 1.943 65.063 63.100 0.033 0.000 0.832 101 P CB 0.348 32.063 31.700 0.025 0.000 0.787 102 E N -4.304 115.916 120.200 0.034 0.000 2.510 102 E HA -0.196 4.171 4.350 0.028 0.000 0.202 102 E C -0.225 176.384 176.600 0.016 0.000 1.072 102 E CA 0.180 56.598 56.400 0.030 0.000 0.883 102 E CB -1.146 28.575 29.700 0.035 0.000 0.818 102 E HN 0.223 8.587 8.360 0.033 0.016 0.548 103 N N 0.604 119.315 118.700 0.019 0.000 2.493 103 N HA -0.034 4.639 4.740 -0.112 0.000 0.275 103 N C -0.615 174.876 175.510 -0.031 0.000 1.186 103 N CA -0.145 52.886 53.050 -0.032 0.000 0.978 103 N CB 1.166 39.661 38.487 0.014 0.000 1.184 103 N HN -0.664 7.516 8.380 0.035 0.221 0.487 104 E N -0.226 119.928 120.200 -0.075 0.000 2.428 104 E HA -0.152 4.223 4.350 0.042 0.000 0.257 104 E C -0.917 175.721 176.600 0.063 0.000 1.197 104 E CA 1.313 57.710 56.400 -0.005 0.000 0.974 104 E CB 0.916 30.586 29.700 -0.050 0.000 0.976 104 E HN 0.240 8.513 8.360 -0.145 0.000 0.463 105 R N -0.029 120.620 120.500 0.247 0.000 2.867 105 R HA 0.284 4.801 4.340 0.296 0.000 0.268 105 R C -1.795 174.837 176.300 0.554 0.000 1.014 105 R CA -1.112 55.184 56.100 0.328 0.000 0.946 105 R CB 3.791 34.206 30.300 0.192 0.000 1.208 105 R HN 0.108 8.536 8.270 0.264 0.000 0.477 106 Y N 0.519 120.976 120.300 0.261 0.000 2.843 106 Y HA 0.070 4.618 4.550 -0.003 0.000 0.254 106 Y C -2.109 173.783 175.900 -0.015 0.000 0.989 106 Y CA -0.044 58.094 58.100 0.063 0.000 1.234 106 Y CB 2.279 40.648 38.460 -0.152 0.000 1.139 106 Y HN 0.165 8.661 8.280 0.361 0.000 0.543 107 T N 3.941 118.370 114.554 -0.209 0.000 2.997 107 T HA 0.231 4.733 4.350 -0.192 -0.267 0.311 107 T C -0.398 174.019 174.700 -0.471 0.000 1.079 107 T CA -0.360 61.565 62.100 -0.292 0.000 0.982 107 T CB -0.594 68.121 68.868 -0.255 0.000 1.032 107 T HN 0.042 8.239 8.240 -0.182 -0.066 0.581 108 L N 7.681 128.630 121.223 -0.456 0.000 2.505 108 L HA -0.055 4.007 4.340 -0.464 0.000 0.279 108 L C -1.518 175.174 176.870 -0.296 0.000 1.211 108 L CA -0.885 53.716 54.840 -0.398 0.000 1.059 108 L CB -0.582 41.307 42.059 -0.283 0.000 1.340 108 L HN 0.018 8.041 8.230 -0.347 0.000 0.447 109 H N 7.010 125.880 119.070 -0.335 0.000 2.764 109 H HA -0.005 4.475 4.556 -0.126 0.000 0.341 109 H C -0.653 174.634 175.328 -0.069 0.000 1.072 109 H CA 1.097 57.031 56.048 -0.189 0.000 1.444 109 H CB 0.869 30.493 29.762 -0.230 0.000 1.458 109 H HN 0.005 8.043 8.280 -0.251 0.091 0.572 110 L N 4.594 125.868 121.223 0.085 0.000 2.518 110 L HA 0.225 4.800 4.340 0.050 -0.205 0.262 110 L C -0.617 176.281 176.870 0.046 0.000 0.982 110 L CA -1.073 53.798 54.840 0.053 0.000 0.873 110 L CB 1.646 43.715 42.059 0.016 0.000 1.198 110 L HN 0.743 9.026 8.230 0.087 0.000 0.427 111 N N 5.310 124.038 118.700 0.045 0.000 3.103 111 N HA -0.000 4.820 4.740 -0.007 -0.085 0.305 111 N C 0.003 175.415 175.510 -0.162 0.000 1.232 111 N CA -1.430 51.607 53.050 -0.022 0.000 1.190 111 N CB -1.237 37.276 38.487 0.044 0.000 1.461 111 N HN 0.632 8.922 8.380 0.068 0.131 0.538 112 V N 3.842 123.610 119.914 -0.242 0.000 2.621 112 V HA -0.482 3.677 4.120 -0.213 -0.167 0.300 112 V C 0.429 176.344 176.094 -0.298 0.000 1.031 112 V CA 1.476 63.599 62.300 -0.295 0.000 1.210 112 V CB -1.682 29.867 31.823 -0.456 0.000 0.864 112 V HN 0.164 8.145 8.190 -0.239 0.066 0.477 113 K N 0.000 120.240 120.400 -0.267 0.000 2.780 113 K HA 0.000 4.187 4.320 -0.222 0.000 0.191 113 K CA 0.000 56.141 56.287 -0.243 0.000 0.838 113 K CB 0.000 32.343 32.500 -0.261 0.000 1.064 113 K HN 0.000 8.081 8.250 -0.281 0.000 0.543