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 1wyl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTQE ELLRWCQEQT AGYPGVHVSD LSSSWADGLA LCALVYRLQP DATA SEQUENCE GLLEPSELQG LGALEATAWA LKVAENELGI TPVVSAQAVV AGSDPLGLIA DATA SEQUENCE YLSHFHSAFK SGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 1 G C 0.000 174.936 174.900 0.061 0.000 0.946 1 G CA 0.000 45.130 45.100 0.049 0.000 0.502 2 S N 2.268 118.014 115.700 0.076 0.000 2.528 2 S HA 0.265 4.788 4.470 0.088 0.000 0.303 2 S C -0.824 173.829 174.600 0.088 0.000 1.123 2 S CA -0.654 57.603 58.200 0.095 0.000 1.138 2 S CB 0.555 63.838 63.200 0.138 0.000 0.984 2 S HN -0.301 8.054 8.310 0.076 0.000 0.474 3 S N 4.141 119.884 115.700 0.071 0.000 2.565 3 S HA 0.273 4.783 4.470 0.067 0.000 0.274 3 S C -1.375 173.255 174.600 0.050 0.000 1.144 3 S CA 0.165 58.401 58.200 0.060 0.000 0.849 3 S CB 2.071 65.300 63.200 0.048 0.000 1.103 3 S HN -0.137 8.213 8.310 0.067 0.000 0.455 4 G N 1.370 110.197 108.800 0.044 0.000 3.403 4 G HA2 0.335 4.315 3.960 0.033 0.000 0.156 4 G HA3 0.335 4.318 3.960 0.039 0.000 0.156 4 G C -0.867 174.052 174.900 0.031 0.000 1.210 4 G CA 0.835 45.957 45.100 0.037 0.000 1.452 4 G HN 0.348 8.665 8.290 0.045 0.000 0.720 5 S N 0.756 116.474 115.700 0.030 0.000 2.511 5 S HA 0.014 4.497 4.470 0.022 0.000 0.214 5 S C 0.711 175.327 174.600 0.026 0.000 0.997 5 S CA -0.095 58.120 58.200 0.025 0.000 0.908 5 S CB 0.874 64.088 63.200 0.022 0.000 0.803 5 S HN 0.112 8.441 8.310 0.033 0.000 0.504 6 S N 1.170 116.890 115.700 0.034 0.000 3.367 6 S HA -0.300 4.201 4.470 0.053 0.000 0.375 6 S C -0.382 174.238 174.600 0.034 0.000 0.962 6 S CA 0.918 59.143 58.200 0.043 0.000 1.229 6 S CB -1.402 61.824 63.200 0.044 0.000 0.905 6 S HN 0.364 8.696 8.310 0.037 0.000 0.482 7 G N -1.783 107.033 108.800 0.027 0.000 2.570 7 G HA2 0.217 4.190 3.960 0.022 0.000 0.213 7 G HA3 0.217 4.187 3.960 0.017 0.000 0.213 7 G C -0.428 174.483 174.900 0.018 0.000 1.391 7 G CA -0.040 45.072 45.100 0.021 0.000 0.533 7 G HN -0.023 8.282 8.290 0.025 0.001 1.072 8 T N 1.001 115.565 114.554 0.017 0.000 2.754 8 T HA 0.181 4.539 4.350 0.013 0.000 0.286 8 T C 1.642 176.348 174.700 0.011 0.000 0.997 8 T CA -1.556 60.552 62.100 0.014 0.000 0.982 8 T CB 1.694 70.571 68.868 0.016 0.000 1.027 8 T HN -0.342 7.909 8.240 0.018 0.000 0.529 9 Q N 2.146 121.952 119.800 0.009 0.000 2.297 9 Q HA -0.288 4.050 4.340 -0.004 0.000 0.208 9 Q C 1.499 177.506 176.000 0.012 0.000 0.981 9 Q CA 3.182 58.987 55.803 0.005 0.000 0.876 9 Q CB -0.378 28.363 28.738 0.005 0.000 0.921 9 Q HN 0.618 8.894 8.270 0.011 0.000 0.446 10 E N -0.067 120.146 120.200 0.020 0.000 2.130 10 E HA -0.431 3.946 4.350 0.044 0.000 0.196 10 E C 1.973 178.589 176.600 0.027 0.000 0.998 10 E CA 3.102 59.521 56.400 0.032 0.000 0.806 10 E CB -0.535 29.184 29.700 0.032 0.000 0.738 10 E HN -0.343 7.975 8.360 0.019 0.053 0.459 11 E N -1.174 119.025 120.200 -0.000 0.000 2.077 11 E HA -0.279 4.075 4.350 0.006 0.000 0.193 11 E C 2.189 178.700 176.600 -0.148 0.000 0.989 11 E CA 2.787 59.163 56.400 -0.041 0.000 0.800 11 E CB -0.312 29.368 29.700 -0.034 0.000 0.746 11 E HN -0.426 7.924 8.360 0.002 0.011 0.452 12 L N -0.802 120.334 121.223 -0.144 0.000 2.049 12 L HA -0.164 3.953 4.340 -0.372 0.000 0.203 12 L C 1.205 178.150 176.870 0.125 0.000 1.074 12 L CA 2.988 57.760 54.840 -0.115 0.000 0.749 12 L CB -0.240 41.784 42.059 -0.057 0.000 0.907 12 L HN -0.816 7.262 8.230 -0.081 0.103 0.439 13 L N -0.621 120.666 121.223 0.106 0.000 1.951 13 L HA -0.528 3.958 4.340 0.243 0.000 0.222 13 L C 1.559 178.534 176.870 0.174 0.000 1.078 13 L CA 3.767 58.709 54.840 0.171 0.000 0.778 13 L CB -0.683 41.454 42.059 0.130 0.000 0.893 13 L HN 0.374 8.637 8.230 0.055 0.000 0.436 14 R N -2.595 117.984 120.500 0.132 0.000 2.112 14 R HA -0.451 4.227 4.340 0.099 -0.278 0.242 14 R C 2.310 178.701 176.300 0.151 0.000 1.137 14 R CA 3.233 59.405 56.100 0.121 0.000 0.944 14 R CB -0.504 29.860 30.300 0.106 0.000 0.857 14 R HN -0.434 7.899 8.270 0.106 0.000 0.435 15 W N 0.038 121.333 121.300 -0.008 0.000 2.338 15 W HA -0.312 4.375 4.660 0.045 0.000 0.304 15 W C 1.859 178.417 176.519 0.064 0.000 1.212 15 W CA 3.460 60.814 57.345 0.015 0.000 1.264 15 W CB -0.257 29.158 29.460 -0.075 0.000 1.142 15 W HN -0.683 7.661 8.180 0.270 -0.002 0.512 16 C N -1.339 117.999 119.300 0.063 0.000 2.435 16 C HA -0.543 3.649 4.460 -0.447 0.000 0.279 16 C C 1.946 176.868 174.990 -0.113 0.000 1.321 16 C CA 5.049 64.022 59.018 -0.074 0.000 1.752 16 C CB -0.427 27.541 27.740 0.380 0.000 1.959 16 C HN 0.604 8.929 8.230 0.297 0.082 0.500 17 Q N 0.900 120.687 119.800 -0.022 0.000 2.030 17 Q HA -0.360 3.936 4.340 -0.073 0.000 0.204 17 Q C 2.981 178.912 176.000 -0.116 0.000 0.986 17 Q CA 3.344 59.115 55.803 -0.052 0.000 0.843 17 Q CB -0.237 28.511 28.738 0.016 0.000 0.904 17 Q HN 0.395 8.590 8.270 0.058 0.110 0.420 18 E N -1.957 118.176 120.200 -0.112 0.000 2.118 18 E HA -0.355 3.941 4.350 -0.089 0.000 0.195 18 E C 2.770 179.271 176.600 -0.165 0.000 0.992 18 E CA 3.113 59.443 56.400 -0.117 0.000 0.804 18 E CB -0.470 29.183 29.700 -0.079 0.000 0.741 18 E HN -0.475 7.836 8.360 -0.081 0.000 0.458 19 Q N -1.953 117.686 119.800 -0.269 0.000 1.969 19 Q HA -0.212 4.001 4.340 -0.212 0.000 0.198 19 Q C 2.843 178.743 176.000 -0.166 0.000 0.978 19 Q CA 2.139 57.781 55.803 -0.269 0.000 0.830 19 Q CB -0.420 28.040 28.738 -0.462 0.000 0.896 19 Q HN -0.752 7.208 8.270 -0.340 0.106 0.431 20 T N -1.071 113.369 114.554 -0.191 0.000 2.759 20 T HA -0.426 3.863 4.350 -0.101 0.000 0.269 20 T C 1.866 176.502 174.700 -0.107 0.000 1.042 20 T CA 3.511 65.515 62.100 -0.160 0.000 1.140 20 T CB -0.225 68.469 68.868 -0.290 0.000 0.864 20 T HN 0.057 8.155 8.240 -0.236 0.000 0.455 21 A N 2.387 125.121 122.820 -0.143 0.000 1.906 21 A HA -0.432 3.764 4.320 -0.207 0.000 0.222 21 A C 1.358 178.887 177.584 -0.090 0.000 1.282 21 A CA 3.111 55.059 52.037 -0.148 0.000 0.675 21 A CB -1.159 17.757 19.000 -0.140 0.000 0.838 21 A HN 0.291 8.223 8.150 -0.160 0.123 0.469 22 G N -2.058 106.704 108.800 -0.064 0.000 2.556 22 G HA2 -0.296 3.625 3.960 -0.066 0.000 0.220 22 G HA3 -0.296 3.637 3.960 -0.045 0.000 0.220 22 G C 0.384 175.262 174.900 -0.038 0.000 1.156 22 G CA 1.088 46.157 45.100 -0.052 0.000 0.766 22 G HN -0.587 7.660 8.290 -0.073 0.000 0.583 23 Y N 4.328 124.563 120.300 -0.108 0.000 2.650 23 Y HA -0.013 4.476 4.550 -0.103 0.000 0.331 23 Y C -1.358 174.475 175.900 -0.112 0.000 1.165 23 Y CA -3.549 54.487 58.100 -0.107 0.000 1.473 23 Y CB 0.320 38.721 38.460 -0.099 0.000 1.224 23 Y HN -0.454 7.814 8.280 0.111 0.079 0.533 24 P HA 0.031 4.453 4.420 0.003 0.000 0.271 24 P C -0.247 177.140 177.300 0.145 0.000 1.233 24 P CA 0.382 63.509 63.100 0.045 0.000 0.764 24 P CB 0.440 32.107 31.700 -0.056 0.000 0.825 25 G N 2.725 111.563 108.800 0.063 0.000 2.279 25 G HA2 -0.210 3.766 3.960 0.026 0.000 0.223 25 G HA3 -0.210 3.782 3.960 0.054 0.000 0.223 25 G C -0.643 174.257 174.900 0.000 0.000 1.015 25 G CA -0.332 44.792 45.100 0.040 0.000 0.621 25 G HN 0.205 8.510 8.290 0.025 0.000 0.506 26 V N 4.416 124.319 119.914 -0.019 0.000 2.389 26 V HA -0.116 3.905 4.120 -0.164 0.000 0.264 26 V C -2.316 173.719 176.094 -0.099 0.000 1.049 26 V CA 0.277 62.497 62.300 -0.134 0.000 0.932 26 V CB -0.010 31.659 31.823 -0.257 0.000 1.011 26 V HN -0.756 7.387 8.190 0.071 0.091 0.475 27 H N 8.460 127.417 119.070 -0.188 0.000 2.953 27 H HA 0.242 4.711 4.556 -0.144 0.000 0.290 27 H C -1.448 173.759 175.328 -0.202 0.000 1.113 27 H CA -1.600 54.354 56.048 -0.158 0.000 1.454 27 H CB 1.572 31.276 29.762 -0.097 0.000 1.525 27 H HN 0.248 8.499 8.280 -0.048 0.000 0.505 28 V N 7.327 127.227 119.914 -0.023 0.000 2.381 28 V HA -0.154 3.816 4.120 -0.249 0.000 0.257 28 V C -0.367 175.777 176.094 0.082 0.000 1.057 28 V CA 0.745 62.975 62.300 -0.117 0.000 1.013 28 V CB 0.007 31.694 31.823 -0.227 0.000 1.069 28 V HN 0.119 8.263 8.190 -0.077 0.000 0.484 29 S N 5.865 121.583 115.700 0.029 0.000 2.524 29 S HA 0.079 4.583 4.470 0.056 0.000 0.222 29 S C -0.596 174.044 174.600 0.066 0.000 1.040 29 S CA -0.260 57.950 58.200 0.017 0.000 0.915 29 S CB 1.798 64.927 63.200 -0.117 0.000 0.831 29 S HN -0.025 8.272 8.310 -0.022 0.000 0.492 30 D N 0.193 120.664 120.400 0.119 0.000 2.836 30 D HA 0.056 4.779 4.640 0.139 0.000 0.215 30 D C -1.384 175.077 176.300 0.268 0.000 1.255 30 D CA 0.130 54.219 54.000 0.149 0.000 0.822 30 D CB 3.072 43.921 40.800 0.081 0.000 1.656 30 D HN -0.763 7.677 8.370 0.116 0.000 0.511 31 L N 3.247 124.604 121.223 0.225 0.000 2.803 31 L HA -0.028 4.524 4.340 0.353 0.000 0.241 31 L C -1.003 175.924 176.870 0.094 0.000 1.404 31 L CA 0.198 55.126 54.840 0.146 0.000 1.211 31 L CB -1.876 40.128 42.059 -0.092 0.000 1.585 31 L HN 0.339 8.660 8.230 0.152 0.000 0.430 32 S N -1.490 114.307 115.700 0.162 0.000 3.313 32 S HA 0.209 4.716 4.470 0.061 0.000 0.247 32 S C 0.147 174.815 174.600 0.113 0.000 1.058 32 S CA 1.040 59.298 58.200 0.096 0.000 0.794 32 S CB 1.252 64.491 63.200 0.064 0.000 0.842 32 S HN 0.004 8.361 8.310 0.233 0.093 0.526 33 S N -1.325 114.446 115.700 0.119 0.000 2.593 33 S HA 0.155 4.679 4.470 0.091 0.000 0.235 33 S C 1.386 176.040 174.600 0.090 0.000 1.059 33 S CA 0.311 58.565 58.200 0.090 0.000 0.953 33 S CB 1.584 64.810 63.200 0.044 0.000 0.897 33 S HN -0.198 8.184 8.310 0.119 0.000 0.507 34 S N 3.508 119.271 115.700 0.104 0.000 2.419 34 S HA -0.224 4.208 4.470 -0.063 0.000 0.235 34 S C 0.042 174.564 174.600 -0.129 0.000 1.019 34 S CA 3.562 61.745 58.200 -0.028 0.000 0.982 34 S CB 0.043 63.208 63.200 -0.059 0.000 0.789 34 S HN -0.599 7.799 8.310 0.146 0.000 0.490 35 W N -4.341 116.947 121.300 -0.020 0.000 3.107 35 W HA 0.104 4.742 4.660 -0.037 0.000 0.293 35 W C -0.269 176.239 176.519 -0.017 0.000 1.239 35 W CA 0.023 57.353 57.345 -0.024 0.000 1.653 35 W CB -0.010 29.439 29.460 -0.019 0.000 1.068 35 W HN -0.323 8.078 8.180 0.431 0.038 0.615 36 A N 0.782 123.707 122.820 0.175 0.000 1.902 36 A HA -0.265 4.291 4.320 0.109 -0.170 0.217 36 A C 2.400 180.018 177.584 0.056 0.000 1.181 36 A CA 2.334 54.431 52.037 0.100 0.000 0.623 36 A CB -0.491 18.550 19.000 0.069 0.000 0.818 36 A HN -0.538 7.517 8.150 0.173 0.199 0.443 37 D N -2.505 117.908 120.400 0.022 0.000 2.160 37 D HA -0.397 4.241 4.640 -0.003 0.000 0.189 37 D C 1.184 177.484 176.300 0.000 0.000 1.003 37 D CA 3.043 57.038 54.000 -0.008 0.000 0.846 37 D CB -0.021 40.749 40.800 -0.050 0.000 0.949 37 D HN -0.502 7.877 8.370 0.016 0.000 0.446 38 G N -3.308 105.492 108.800 -0.001 0.000 3.033 38 G HA2 -0.289 3.711 3.960 0.066 0.000 0.196 38 G HA3 -0.289 3.887 3.960 0.026 -0.201 0.196 38 G C 0.921 175.809 174.900 -0.020 0.000 1.078 38 G CA -0.007 45.107 45.100 0.023 0.000 0.805 38 G HN -0.213 8.067 8.290 -0.016 0.000 0.472 39 L N 2.435 123.591 121.223 -0.111 0.000 2.013 39 L HA -0.393 3.823 4.340 -0.207 0.000 0.212 39 L C 1.709 178.392 176.870 -0.311 0.000 1.073 39 L CA 2.769 57.457 54.840 -0.253 0.000 0.753 39 L CB -0.488 41.353 42.059 -0.363 0.000 0.890 39 L HN -0.008 8.161 8.230 -0.102 0.000 0.432 40 A N -1.473 121.149 122.820 -0.330 0.000 1.883 40 A HA -0.531 3.437 4.320 -0.587 0.000 0.222 40 A C 1.460 178.877 177.584 -0.279 0.000 1.339 40 A CA 3.414 55.152 52.037 -0.498 0.000 0.692 40 A CB -1.362 17.167 19.000 -0.784 0.000 0.845 40 A HN 0.366 8.343 8.150 -0.287 0.000 0.467 41 L N -2.848 118.387 121.223 0.019 0.000 2.081 41 L HA -0.366 4.099 4.340 0.208 0.000 0.212 41 L C 1.846 178.780 176.870 0.107 0.000 1.080 41 L CA 3.011 57.940 54.840 0.148 0.000 0.754 41 L CB -0.448 41.746 42.059 0.225 0.000 0.893 41 L HN -0.086 8.192 8.230 0.078 0.000 0.433 42 C N -1.584 117.794 119.300 0.131 0.000 2.432 42 C HA -0.445 4.366 4.460 0.585 0.000 0.277 42 C C 1.445 176.641 174.990 0.344 0.000 1.249 42 C CA 3.932 63.146 59.018 0.327 0.000 1.725 42 C CB -1.856 26.016 27.740 0.220 0.000 2.028 42 C HN -0.482 7.674 8.230 0.055 0.107 0.477 43 A N 0.018 122.856 122.820 0.030 0.000 1.877 43 A HA -0.319 4.311 4.320 0.517 0.000 0.216 43 A C 1.447 179.108 177.584 0.127 0.000 1.186 43 A CA 3.334 55.455 52.037 0.139 0.000 0.620 43 A CB -0.749 18.173 19.000 -0.130 0.000 0.822 43 A HN 0.495 8.344 8.150 -0.199 0.181 0.443 44 L N -1.577 119.633 121.223 -0.021 0.000 2.043 44 L HA -0.358 3.899 4.340 -0.138 0.000 0.212 44 L C 1.861 178.721 176.870 -0.018 0.000 1.075 44 L CA 3.285 58.077 54.840 -0.080 0.000 0.752 44 L CB -0.073 41.923 42.059 -0.105 0.000 0.891 44 L HN -0.051 8.128 8.230 -0.085 0.000 0.432 45 V N -0.862 119.090 119.914 0.063 0.000 2.255 45 V HA -0.453 3.710 4.120 0.073 0.000 0.243 45 V C 1.932 178.115 176.094 0.147 0.000 1.038 45 V CA 3.393 65.739 62.300 0.076 0.000 1.008 45 V CB -1.094 30.713 31.823 -0.026 0.000 0.645 45 V HN -0.406 7.826 8.190 0.083 0.008 0.449 46 Y N -1.103 119.414 120.300 0.363 0.000 2.102 46 Y HA -0.436 4.357 4.550 0.404 0.000 0.280 46 Y C 2.664 178.659 175.900 0.160 0.000 1.178 46 Y CA 3.624 61.917 58.100 0.321 0.000 1.146 46 Y CB -0.707 37.918 38.460 0.274 0.000 0.968 46 Y HN 0.022 8.524 8.280 0.370 0.000 0.504 47 R N -3.133 117.526 120.500 0.266 0.000 2.075 47 R HA -0.333 4.082 4.340 0.126 0.000 0.230 47 R C 2.223 178.572 176.300 0.081 0.000 1.140 47 R CA 2.178 58.353 56.100 0.124 0.000 0.928 47 R CB -0.274 30.052 30.300 0.043 0.000 0.834 47 R HN -0.044 8.290 8.270 0.289 0.110 0.429 48 L N -2.562 118.668 121.223 0.012 0.000 2.151 48 L HA -0.303 4.033 4.340 -0.006 0.000 0.219 48 L C 1.510 178.430 176.870 0.084 0.000 1.083 48 L CA 2.700 57.515 54.840 -0.041 0.000 0.782 48 L CB 0.160 42.039 42.059 -0.301 0.000 0.891 48 L HN -0.420 7.802 8.230 -0.013 0.000 0.439 49 Q N -4.885 114.981 119.800 0.111 0.000 2.490 49 Q HA 0.397 4.840 4.340 0.171 0.000 0.255 49 Q C -1.639 174.465 176.000 0.172 0.000 0.997 49 Q CA -2.735 53.162 55.803 0.157 0.000 0.709 49 Q CB 1.854 30.684 28.738 0.155 0.000 1.255 49 Q HN -0.626 7.692 8.270 0.111 0.019 0.486 50 P HA 0.056 4.561 4.420 0.141 0.000 0.234 50 P C -0.027 177.346 177.300 0.122 0.000 1.167 50 P CA 0.639 63.815 63.100 0.127 0.000 0.763 50 P CB 0.387 32.139 31.700 0.087 0.000 0.835 51 G N -1.172 107.706 108.800 0.129 0.000 2.494 51 G HA2 -0.050 3.966 3.960 0.094 0.000 0.216 51 G HA3 -0.050 3.973 3.960 0.106 0.000 0.216 51 G C 0.090 175.074 174.900 0.139 0.000 1.140 51 G CA -0.453 44.715 45.100 0.115 0.000 0.801 51 G HN -0.037 8.250 8.290 0.137 0.085 0.536 52 L N 0.555 121.889 121.223 0.186 0.000 2.467 52 L HA -0.132 4.322 4.340 0.189 0.000 0.270 52 L C 0.446 177.493 176.870 0.295 0.000 1.205 52 L CA -0.359 54.623 54.840 0.237 0.000 0.828 52 L CB 0.872 43.093 42.059 0.270 0.000 1.101 52 L HN -0.752 7.592 8.230 0.189 0.000 0.479 53 L N -1.163 120.243 121.223 0.305 0.000 2.484 53 L HA -0.125 4.314 4.340 0.165 0.000 0.297 53 L C -1.117 175.937 176.870 0.307 0.000 1.292 53 L CA 0.608 55.608 54.840 0.267 0.000 0.827 53 L CB -0.379 41.841 42.059 0.270 0.000 1.077 53 L HN -0.152 8.249 8.230 0.285 0.000 0.560 54 E N -2.305 117.919 120.200 0.041 0.000 2.222 54 E HA 0.258 4.307 4.350 -0.501 0.000 0.267 54 E C -1.597 174.703 176.600 -0.501 0.000 0.963 54 E CA -3.303 52.911 56.400 -0.309 0.000 0.837 54 E CB 1.010 30.556 29.700 -0.257 0.000 1.183 54 E HN 0.020 8.396 8.360 0.027 0.000 0.403 55 P HA 0.012 4.090 4.420 -0.571 0.000 0.259 55 P C -0.875 176.217 177.300 -0.347 0.000 1.635 55 P CA 0.105 62.790 63.100 -0.690 0.000 1.199 55 P CB -0.769 30.506 31.700 -0.709 0.000 1.850 56 S N 2.698 118.257 115.700 -0.234 0.000 2.395 56 S HA -0.202 4.175 4.470 -0.154 0.000 0.225 56 S C 0.611 175.147 174.600 -0.107 0.000 1.027 56 S CA 2.620 60.732 58.200 -0.146 0.000 0.965 56 S CB 0.209 63.352 63.200 -0.095 0.000 0.812 56 S HN 0.142 8.293 8.310 -0.222 0.025 0.482 57 E N -0.155 119.984 120.200 -0.101 0.000 2.132 57 E HA -0.034 4.287 4.350 -0.048 0.000 0.193 57 E C 1.375 177.939 176.600 -0.059 0.000 0.951 57 E CA 1.699 58.062 56.400 -0.061 0.000 0.843 57 E CB -0.042 29.639 29.700 -0.033 0.000 0.807 57 E HN 0.265 8.549 8.360 -0.126 0.000 0.467 58 L N -1.620 119.549 121.223 -0.089 0.000 2.211 58 L HA -0.439 3.887 4.340 -0.023 0.000 0.216 58 L C 2.334 179.190 176.870 -0.023 0.000 1.092 58 L CA 3.273 58.080 54.840 -0.056 0.000 0.767 58 L CB -0.632 41.373 42.059 -0.090 0.000 0.894 58 L HN 0.222 8.368 8.230 -0.140 0.000 0.437 59 Q N -1.968 117.809 119.800 -0.037 0.000 2.077 59 Q HA -0.303 4.056 4.340 0.033 0.000 0.206 59 Q C 1.257 177.253 176.000 -0.007 0.000 0.989 59 Q CA 2.288 58.083 55.803 -0.013 0.000 0.853 59 Q CB 0.196 28.904 28.738 -0.050 0.000 0.907 59 Q HN -0.157 8.014 8.270 -0.075 0.054 0.418 60 G N -3.715 105.075 108.800 -0.016 0.000 4.912 60 G HA2 0.226 4.182 3.960 -0.007 0.000 0.307 60 G HA3 0.226 4.178 3.960 -0.013 0.000 0.307 60 G C -1.754 173.143 174.900 -0.005 0.000 1.381 60 G CA -0.040 45.054 45.100 -0.010 0.000 1.057 60 G HN -0.167 8.108 8.290 -0.025 0.000 0.593 61 L N -0.202 121.020 121.223 -0.001 0.000 2.335 61 L HA 0.387 4.731 4.340 0.008 0.000 0.268 61 L C 0.226 177.102 176.870 0.010 0.000 1.016 61 L CA -1.121 53.724 54.840 0.008 0.000 0.805 61 L CB 2.370 44.438 42.059 0.016 0.000 1.311 61 L HN -0.655 7.573 8.230 -0.003 0.000 0.456 62 G N -2.157 106.653 108.800 0.016 0.000 2.467 62 G HA2 0.104 4.070 3.960 0.009 0.000 0.257 62 G HA3 0.104 4.074 3.960 0.017 0.000 0.257 62 G C 0.546 175.456 174.900 0.018 0.000 1.227 62 G CA -0.710 44.399 45.100 0.015 0.000 0.835 62 G HN -0.059 8.243 8.290 0.020 0.000 0.556 63 A N 3.536 126.363 122.820 0.012 0.000 1.985 63 A HA -0.340 4.041 4.320 0.005 -0.058 0.223 63 A C 2.107 179.707 177.584 0.027 0.000 1.189 63 A CA 2.696 54.741 52.037 0.013 0.000 0.658 63 A CB -0.189 18.817 19.000 0.010 0.000 0.820 63 A HN 0.522 8.677 8.150 0.008 0.000 0.464 64 L N -1.983 119.257 121.223 0.029 0.000 2.084 64 L HA -0.170 4.194 4.340 0.040 0.000 0.202 64 L C 1.384 178.287 176.870 0.055 0.000 1.074 64 L CA 2.794 57.657 54.840 0.038 0.000 0.757 64 L CB -0.988 41.088 42.059 0.029 0.000 0.918 64 L HN -0.104 8.121 8.230 0.024 0.019 0.444 65 E N -1.837 118.394 120.200 0.051 0.000 2.164 65 E HA -0.463 3.930 4.350 0.070 0.000 0.206 65 E C 2.320 178.981 176.600 0.103 0.000 1.032 65 E CA 3.561 60.002 56.400 0.068 0.000 0.832 65 E CB -0.656 29.075 29.700 0.050 0.000 0.742 65 E HN 0.330 8.665 8.360 0.039 0.049 0.460 66 A N -1.566 121.309 122.820 0.091 0.000 1.824 66 A HA -0.360 4.047 4.320 0.145 0.000 0.215 66 A C 1.713 179.412 177.584 0.191 0.000 1.209 66 A CA 3.052 55.166 52.037 0.128 0.000 0.614 66 A CB -0.586 18.454 19.000 0.066 0.000 0.852 66 A HN -0.185 7.994 8.150 0.062 0.008 0.447 67 T N 1.733 116.369 114.554 0.136 0.000 2.684 67 T HA -0.548 3.899 4.350 0.162 0.000 0.267 67 T C 1.719 176.505 174.700 0.144 0.000 1.032 67 T CA 4.505 66.688 62.100 0.138 0.000 1.155 67 T CB -0.266 68.656 68.868 0.088 0.000 0.857 67 T HN -0.638 7.660 8.240 0.096 0.000 0.457 68 A N 0.605 123.504 122.820 0.132 0.000 1.869 68 A HA -0.312 4.050 4.320 0.069 0.000 0.218 68 A C 1.582 179.258 177.584 0.154 0.000 1.203 68 A CA 3.002 55.109 52.037 0.117 0.000 0.638 68 A CB -1.065 18.003 19.000 0.113 0.000 0.831 68 A HN -0.172 8.034 8.150 0.121 0.016 0.450 69 W N -0.189 121.134 121.300 0.038 0.000 2.332 69 W HA -0.563 4.117 4.660 0.032 0.000 0.321 69 W C 1.338 177.865 176.519 0.012 0.000 1.219 69 W CA 4.139 61.502 57.345 0.031 0.000 1.277 69 W CB -0.090 29.401 29.460 0.052 0.000 1.161 69 W HN -0.290 8.113 8.180 0.372 0.000 0.476 70 A N -0.851 122.093 122.820 0.206 0.000 1.894 70 A HA -0.542 3.511 4.320 -0.445 0.000 0.220 70 A C 2.253 179.763 177.584 -0.122 0.000 1.237 70 A CA 3.056 55.056 52.037 -0.060 0.000 0.660 70 A CB -1.002 18.122 19.000 0.207 0.000 0.835 70 A HN -0.626 7.863 8.150 0.566 0.000 0.461 71 L N -3.918 117.330 121.223 0.041 0.000 2.189 71 L HA -0.315 4.193 4.340 0.281 0.000 0.214 71 L C 2.779 179.625 176.870 -0.041 0.000 1.097 71 L CA 2.523 57.413 54.840 0.082 0.000 0.764 71 L CB -0.477 41.590 42.059 0.014 0.000 0.900 71 L HN -0.173 8.107 8.230 0.083 0.000 0.436 72 K N 0.079 120.378 120.400 -0.170 0.000 1.974 72 K HA -0.282 3.966 4.320 -0.119 0.000 0.211 72 K C 2.132 178.537 176.600 -0.326 0.000 1.039 72 K CA 3.142 59.299 56.287 -0.216 0.000 0.947 72 K CB -0.001 32.370 32.500 -0.214 0.000 0.735 72 K HN -0.102 7.879 8.250 -0.181 0.161 0.441 73 V N -0.124 119.388 119.914 -0.670 0.000 2.660 73 V HA -0.477 3.396 4.120 -0.413 0.000 0.257 73 V C 2.126 177.996 176.094 -0.374 0.000 1.088 73 V CA 3.565 65.478 62.300 -0.645 0.000 1.106 73 V CB -0.167 30.905 31.823 -1.251 0.000 0.686 73 V HN -0.102 7.477 8.190 -1.019 0.000 0.481 74 A N -1.525 121.124 122.820 -0.284 0.000 1.935 74 A HA -0.270 3.969 4.320 -0.136 0.000 0.214 74 A C 0.836 178.357 177.584 -0.105 0.000 1.178 74 A CA 3.325 55.293 52.037 -0.115 0.000 0.640 74 A CB -0.551 18.534 19.000 0.143 0.000 0.825 74 A HN 0.301 8.203 8.150 -0.333 0.049 0.447 75 E N -1.878 118.281 120.200 -0.067 0.000 2.371 75 E HA -0.135 4.199 4.350 -0.026 0.000 0.194 75 E C 2.220 178.788 176.600 -0.052 0.000 1.012 75 E CA 2.316 58.694 56.400 -0.037 0.000 0.860 75 E CB 0.018 29.711 29.700 -0.011 0.000 0.811 75 E HN -0.168 8.030 8.360 -0.085 0.111 0.502 76 N N -0.039 118.613 118.700 -0.079 0.000 2.413 76 N HA -0.049 4.667 4.740 -0.040 0.000 0.193 76 N C 1.410 176.893 175.510 -0.045 0.000 1.043 76 N CA 2.150 55.165 53.050 -0.059 0.000 0.910 76 N CB 0.446 38.890 38.487 -0.070 0.000 1.111 76 N HN 0.077 8.241 8.380 -0.117 0.145 0.452 77 E N -0.200 119.965 120.200 -0.058 0.000 2.004 77 E HA -0.144 4.207 4.350 0.001 0.000 0.192 77 E C 2.080 178.681 176.600 0.003 0.000 0.987 77 E CA 1.005 57.395 56.400 -0.017 0.000 0.822 77 E CB 0.313 30.005 29.700 -0.013 0.000 0.779 77 E HN -0.451 7.849 8.360 -0.099 0.000 0.458 78 L N -4.090 117.123 121.223 -0.017 0.000 2.127 78 L HA -0.240 4.192 4.340 0.153 0.000 0.211 78 L C 1.626 178.474 176.870 -0.036 0.000 1.089 78 L CA 1.419 56.264 54.840 0.009 0.000 0.757 78 L CB 0.282 42.255 42.059 -0.143 0.000 0.899 78 L HN -0.634 7.560 8.230 -0.060 0.000 0.434 79 G N -3.629 105.131 108.800 -0.068 0.000 2.143 79 G HA2 -0.296 3.828 3.960 -0.040 0.000 0.249 79 G HA3 -0.296 3.641 3.960 -0.038 0.000 0.249 79 G C 0.064 174.925 174.900 -0.066 0.000 0.981 79 G CA 0.106 45.175 45.100 -0.052 0.000 0.665 79 G HN -0.104 8.047 8.290 -0.077 0.093 0.528 80 I N 2.563 123.043 120.570 -0.150 0.000 2.349 80 I HA -0.037 4.095 4.170 -0.063 0.000 0.302 80 I C -0.399 175.750 176.117 0.054 0.000 1.180 80 I CA -2.029 59.177 61.300 -0.156 0.000 1.405 80 I CB -2.926 34.675 38.000 -0.666 0.000 1.474 80 I HN 0.194 8.153 8.210 -0.211 0.124 0.632 81 T N 9.407 124.020 114.554 0.099 0.000 2.903 81 T HA -0.068 4.326 4.350 0.072 0.000 0.299 81 T C -1.448 173.369 174.700 0.194 0.000 1.041 81 T CA 0.341 62.510 62.100 0.115 0.000 1.138 81 T CB -0.126 68.798 68.868 0.092 0.000 1.040 81 T HN -0.337 7.950 8.240 0.078 0.000 0.524 82 P HA 0.000 4.269 4.420 -0.253 0.000 0.266 82 P C -1.372 175.834 177.300 -0.157 0.000 1.419 82 P CA -0.271 62.765 63.100 -0.107 0.000 1.112 82 P CB -0.452 31.171 31.700 -0.128 0.000 1.438 83 V N 1.588 121.411 119.914 -0.152 0.000 2.667 83 V HA -0.185 3.913 4.120 -0.038 0.000 0.252 83 V C -0.784 175.210 176.094 -0.166 0.000 1.065 83 V CA 1.519 63.762 62.300 -0.094 0.000 1.083 83 V CB 0.650 32.452 31.823 -0.035 0.000 0.692 83 V HN -0.239 7.913 8.190 -0.064 0.000 0.468 84 V N -1.948 117.765 119.914 -0.336 0.000 2.628 84 V HA 0.129 4.156 4.120 -0.155 0.000 0.306 84 V C -1.077 174.865 176.094 -0.253 0.000 1.045 84 V CA -1.596 60.552 62.300 -0.255 0.000 0.905 84 V CB 2.643 34.325 31.823 -0.236 0.000 0.997 84 V HN -0.593 7.203 8.190 -0.608 0.029 0.436 85 S N 3.649 119.261 115.700 -0.146 0.000 2.481 85 S HA -0.030 4.370 4.470 -0.117 0.000 0.276 85 S C 0.949 175.491 174.600 -0.096 0.000 1.247 85 S CA -0.348 57.787 58.200 -0.108 0.000 1.053 85 S CB 0.754 63.916 63.200 -0.065 0.000 0.925 85 S HN 0.142 8.384 8.310 -0.113 0.000 0.491 86 A N 6.840 129.608 122.820 -0.087 0.000 2.001 86 A HA -0.461 3.826 4.320 -0.055 0.000 0.224 86 A C 2.162 179.733 177.584 -0.021 0.000 1.203 86 A CA 3.567 55.577 52.037 -0.046 0.000 0.667 86 A CB -0.755 18.236 19.000 -0.014 0.000 0.823 86 A HN 0.926 9.020 8.150 -0.093 0.000 0.473 87 Q N -1.951 117.836 119.800 -0.023 0.000 2.046 87 Q HA -0.237 4.103 4.340 -0.001 0.000 0.200 87 Q C 2.212 178.204 176.000 -0.012 0.000 0.975 87 Q CA 2.879 58.675 55.803 -0.011 0.000 0.836 87 Q CB -0.406 28.325 28.738 -0.011 0.000 0.896 87 Q HN 0.207 8.427 8.270 -0.031 0.032 0.428 88 A N -0.746 122.059 122.820 -0.026 0.000 1.917 88 A HA -0.297 4.014 4.320 -0.016 0.000 0.219 88 A C 2.538 180.112 177.584 -0.015 0.000 1.182 88 A CA 2.988 55.010 52.037 -0.025 0.000 0.633 88 A CB -0.867 18.109 19.000 -0.040 0.000 0.819 88 A HN -0.505 7.544 8.150 -0.037 0.079 0.448 89 V N -1.158 118.743 119.914 -0.021 0.000 2.233 89 V HA -0.575 3.549 4.120 0.007 0.000 0.247 89 V C 2.577 178.693 176.094 0.037 0.000 1.050 89 V CA 4.583 66.888 62.300 0.008 0.000 1.010 89 V CB 0.039 31.870 31.823 0.013 0.000 0.637 89 V HN -0.564 7.596 8.190 -0.041 0.006 0.444 90 V N -0.677 119.257 119.914 0.033 0.000 2.229 90 V HA -0.473 3.775 4.120 0.051 -0.097 0.243 90 V C 2.023 178.132 176.094 0.026 0.000 1.042 90 V CA 3.231 65.553 62.300 0.037 0.000 1.000 90 V CB -0.023 31.818 31.823 0.030 0.000 0.637 90 V HN -0.575 7.628 8.190 0.022 0.000 0.446 91 A N -2.434 120.395 122.820 0.015 0.000 1.940 91 A HA -0.262 4.065 4.320 0.011 0.000 0.221 91 A C 0.630 178.222 177.584 0.013 0.000 1.190 91 A CA 2.071 54.115 52.037 0.011 0.000 0.647 91 A CB 0.118 19.120 19.000 0.004 0.000 0.821 91 A HN 0.191 8.258 8.150 0.012 0.090 0.457 92 G N -3.873 104.936 108.800 0.014 0.000 2.414 92 G HA2 -0.272 3.700 3.960 0.020 0.000 0.256 92 G HA3 -0.272 3.699 3.960 0.019 0.000 0.256 92 G C 0.048 174.952 174.900 0.008 0.000 1.128 92 G CA 0.021 45.131 45.100 0.016 0.000 0.944 92 G HN -0.431 7.758 8.290 0.012 0.109 0.500 93 S N 0.881 116.582 115.700 0.002 0.000 2.566 93 S HA 0.162 4.632 4.470 0.001 0.000 0.234 93 S C 0.152 174.750 174.600 -0.004 0.000 1.075 93 S CA 0.788 58.987 58.200 -0.001 0.000 0.926 93 S CB 1.457 64.655 63.200 -0.004 0.000 0.811 93 S HN -0.348 7.962 8.310 0.000 0.000 0.518 94 D N 2.885 123.280 120.400 -0.009 0.000 2.458 94 D HA 0.570 5.204 4.640 -0.009 0.000 0.258 94 D C -1.495 174.796 176.300 -0.014 0.000 1.134 94 D CA -2.118 51.874 54.000 -0.013 0.000 0.915 94 D CB 0.789 41.577 40.800 -0.021 0.000 1.028 94 D HN -0.673 7.691 8.370 -0.010 0.000 0.508 95 P HA -0.046 4.368 4.420 -0.010 0.000 0.223 95 P C 0.673 177.961 177.300 -0.021 0.000 1.151 95 P CA 1.468 64.561 63.100 -0.011 0.000 0.787 95 P CB 0.714 32.413 31.700 -0.002 0.000 0.788 96 L N -1.099 120.115 121.223 -0.016 0.000 2.049 96 L HA -0.159 4.171 4.340 -0.017 0.000 0.203 96 L C 2.013 178.872 176.870 -0.018 0.000 1.074 96 L CA 3.149 57.980 54.840 -0.015 0.000 0.749 96 L CB -0.916 41.139 42.059 -0.007 0.000 0.907 96 L HN -0.427 7.753 8.230 -0.012 0.043 0.439 97 G N -1.684 107.104 108.800 -0.020 0.000 2.529 97 G HA2 -0.357 3.595 3.960 -0.014 0.000 0.219 97 G HA3 -0.357 3.580 3.960 -0.038 0.000 0.219 97 G C 1.477 176.366 174.900 -0.018 0.000 1.177 97 G CA 2.322 47.408 45.100 -0.024 0.000 0.773 97 G HN -0.045 8.233 8.290 -0.020 0.000 0.573 98 L N 1.218 122.422 121.223 -0.033 0.000 1.997 98 L HA -0.367 3.988 4.340 0.025 0.000 0.216 98 L C 1.761 178.585 176.870 -0.077 0.000 1.074 98 L CA 2.992 57.809 54.840 -0.038 0.000 0.763 98 L CB -0.396 41.612 42.059 -0.085 0.000 0.890 98 L HN -0.880 7.327 8.230 -0.038 0.000 0.434 99 I N -2.306 118.204 120.570 -0.101 0.000 2.113 99 I HA -0.641 3.417 4.170 -0.186 0.000 0.242 99 I C 1.699 177.788 176.117 -0.047 0.000 1.064 99 I CA 3.726 64.962 61.300 -0.106 0.000 1.320 99 I CB -0.674 37.289 38.000 -0.063 0.000 1.028 99 I HN -0.841 7.319 8.210 -0.083 0.000 0.406 100 A N -1.119 121.699 122.820 -0.004 0.000 1.933 100 A HA -0.359 4.009 4.320 0.079 0.000 0.218 100 A C 1.681 179.238 177.584 -0.045 0.000 1.175 100 A CA 2.988 55.047 52.037 0.035 0.000 0.628 100 A CB -0.637 18.392 19.000 0.049 0.000 0.814 100 A HN -0.415 7.730 8.150 -0.008 0.000 0.444 101 Y N 0.287 120.460 120.300 -0.212 0.000 2.097 101 Y HA -0.388 3.835 4.550 -0.545 0.000 0.282 101 Y C 2.107 177.991 175.900 -0.027 0.000 1.152 101 Y CA 2.877 60.822 58.100 -0.258 0.000 1.136 101 Y CB -0.040 38.340 38.460 -0.132 0.000 0.975 101 Y HN -0.095 8.126 8.280 0.069 0.101 0.498 102 L N -3.105 118.032 121.223 -0.143 0.000 2.046 102 L HA -0.524 3.669 4.340 -0.246 0.000 0.208 102 L C 2.198 179.146 176.870 0.129 0.000 1.077 102 L CA 2.915 57.661 54.840 -0.158 0.000 0.747 102 L CB -0.554 41.261 42.059 -0.406 0.000 0.896 102 L HN 0.197 8.369 8.230 -0.096 0.000 0.432 103 S N -1.748 114.013 115.700 0.102 0.000 2.400 103 S HA -0.496 4.060 4.470 0.144 0.000 0.234 103 S C 1.709 176.471 174.600 0.271 0.000 1.049 103 S CA 3.618 61.927 58.200 0.182 0.000 1.039 103 S CB -0.370 62.937 63.200 0.178 0.000 0.856 103 S HN -0.061 8.265 8.310 0.027 0.000 0.465 104 H N 0.642 119.757 119.070 0.075 0.000 2.321 104 H HA -0.309 4.240 4.556 -0.013 0.000 0.300 104 H C 2.703 178.048 175.328 0.028 0.000 1.087 104 H CA 2.389 58.441 56.048 0.005 0.000 1.319 104 H CB -0.009 29.710 29.762 -0.073 0.000 1.379 104 H HN -0.736 7.755 8.280 0.385 0.020 0.501 105 F N -1.714 118.304 119.950 0.114 0.000 2.043 105 F HA -0.476 4.179 4.527 0.214 0.000 0.297 105 F C 2.057 177.985 175.800 0.214 0.000 1.121 105 F CA 4.258 62.371 58.000 0.188 0.000 1.199 105 F CB -0.717 38.393 39.000 0.183 0.000 0.968 105 F HN -0.156 8.410 8.300 0.585 0.086 0.478 106 H N 0.237 119.328 119.070 0.035 0.000 2.270 106 H HA -0.475 3.212 4.556 -1.448 0.000 0.299 106 H C 1.756 176.897 175.328 -0.313 0.000 1.077 106 H CA 3.438 59.096 56.048 -0.649 0.000 1.294 106 H CB 0.459 29.828 29.762 -0.655 0.000 1.371 106 H HN -0.655 7.852 8.280 0.378 0.000 0.491 107 S N -1.441 114.135 115.700 -0.207 0.000 2.428 107 S HA -0.344 3.926 4.470 -0.333 0.000 0.240 107 S C 1.354 175.810 174.600 -0.240 0.000 1.036 107 S CA 2.899 60.956 58.200 -0.239 0.000 1.009 107 S CB -0.032 63.096 63.200 -0.120 0.000 0.803 107 S HN 0.048 8.356 8.310 -0.003 0.000 0.486 108 A N -1.321 121.418 122.820 -0.134 0.000 1.973 108 A HA 0.115 4.303 4.320 -0.221 0.000 0.210 108 A C 0.180 177.600 177.584 -0.274 0.000 1.200 108 A CA 1.537 53.478 52.037 -0.160 0.000 0.707 108 A CB 0.817 19.791 19.000 -0.043 0.000 0.862 108 A HN -0.567 7.405 8.150 -0.029 0.161 0.461 109 F N -0.839 119.020 119.950 -0.153 0.000 2.975 109 F HA 0.222 4.759 4.527 0.016 0.000 0.311 109 F C -1.515 174.114 175.800 -0.285 0.000 1.239 109 F CA -0.628 57.361 58.000 -0.018 0.000 1.282 109 F CB 0.015 39.249 39.000 0.391 0.000 1.071 109 F HN -0.005 8.239 8.300 0.237 0.198 0.516 110 K N -2.760 117.380 120.400 -0.433 0.000 2.258 110 K HA 0.363 4.270 4.320 -0.687 0.000 0.236 110 K C -0.822 175.614 176.600 -0.273 0.000 1.008 110 K CA -1.431 54.444 56.287 -0.687 0.000 0.869 110 K CB 2.371 34.035 32.500 -1.393 0.000 1.171 110 K HN -0.756 7.188 8.250 -0.385 0.075 0.447 111 S N -0.644 114.964 115.700 -0.153 0.000 2.558 111 S HA 0.123 4.543 4.470 -0.082 0.000 0.277 111 S C -0.642 173.958 174.600 0.001 0.000 1.143 111 S CA 0.002 58.172 58.200 -0.050 0.000 0.865 111 S CB 0.791 64.001 63.200 0.016 0.000 1.102 111 S HN 0.178 8.405 8.310 -0.138 0.000 0.454 112 G N 3.104 111.902 108.800 -0.003 0.000 2.280 112 G HA2 -0.072 3.902 3.960 0.023 0.000 0.277 112 G HA3 -0.072 3.909 3.960 0.035 0.000 0.277 112 G C -2.747 172.154 174.900 0.002 0.000 1.288 112 G CA -0.417 44.693 45.100 0.017 0.000 1.075 112 G HN -0.205 8.073 8.290 -0.019 0.000 0.480 113 P HA 0.280 4.700 4.420 0.000 0.000 0.271 113 P C 0.094 177.394 177.300 -0.001 0.000 1.216 113 P CA -0.361 62.742 63.100 0.006 0.000 0.771 113 P CB 1.180 32.888 31.700 0.014 0.000 0.864 114 S N 1.774 117.468 115.700 -0.010 0.000 2.336 114 S HA -0.120 4.337 4.470 -0.022 0.000 0.216 114 S C 0.651 175.246 174.600 -0.007 0.000 1.032 114 S CA 1.872 60.062 58.200 -0.016 0.000 0.973 114 S CB 0.243 63.428 63.200 -0.024 0.000 0.888 114 S HN 0.294 8.598 8.310 -0.010 0.000 0.455 115 S N 0.754 116.451 115.700 -0.005 0.000 2.505 115 S HA 0.150 4.620 4.470 0.000 0.000 0.280 115 S C 0.319 174.921 174.600 0.004 0.000 1.197 115 S CA -0.503 57.697 58.200 -0.001 0.000 1.138 115 S CB -0.058 63.140 63.200 -0.004 0.000 1.010 115 S HN -0.228 8.079 8.310 -0.006 0.000 0.480 116 G N 0.000 108.805 108.800 0.008 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 116 G CA 0.000 45.107 45.100 0.011 0.000 0.502 116 G HN 0.000 8.296 8.290 0.010 0.000 0.925