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 2cpt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSS TSPNLQKAID LASKAAQEDK AGNYEEALQL YQHAVQYFLH DATA SEQUENCE VVKYEAQGDK AKQSIRAKCT EYLDRAEKLK EYLKNKEKKA QKPVKEGQPS DATA SEQUENCE PADEKGNDSD GSGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 3.930 119.631 115.700 0.001 0.000 2.457 2 S HA 0.005 4.475 4.470 0.001 0.000 0.294 2 S C 0.395 174.996 174.600 0.001 0.000 1.201 2 S CA 0.043 58.244 58.200 0.001 0.000 1.112 2 S CB 0.517 63.718 63.200 0.001 0.000 1.018 2 S HN 0.018 8.328 8.310 0.001 0.000 0.511 3 S N 5.614 121.315 115.700 0.001 0.000 2.626 3 S HA -0.096 4.375 4.470 0.002 0.000 0.303 3 S C 1.518 176.119 174.600 0.002 0.000 1.256 3 S CA 0.003 58.204 58.200 0.002 0.000 1.069 3 S CB 0.663 63.864 63.200 0.002 0.000 0.807 3 S HN 0.260 8.571 8.310 0.001 0.000 0.500 4 G N 4.634 113.436 108.800 0.002 0.000 3.316 4 G HA2 0.039 4.000 3.960 0.002 0.000 0.255 4 G HA3 0.039 4.000 3.960 0.003 0.000 0.255 4 G C -0.876 174.026 174.900 0.003 0.000 0.880 4 G CA -0.664 44.438 45.100 0.002 0.000 1.956 4 G HN 0.507 8.798 8.290 0.002 0.000 0.634 5 S N 2.926 118.628 115.700 0.003 0.000 2.973 5 S HA -0.231 4.240 4.470 0.003 0.000 0.357 5 S C -0.449 174.154 174.600 0.004 0.000 1.159 5 S CA 1.993 60.194 58.200 0.003 0.000 1.423 5 S CB -0.342 62.859 63.200 0.003 0.000 1.115 5 S HN -0.199 8.040 8.310 0.002 0.072 0.563 6 S N 5.547 121.249 115.700 0.004 0.000 2.582 6 S HA 0.151 4.625 4.470 0.005 0.000 0.296 6 S C -1.212 173.392 174.600 0.006 0.000 1.118 6 S CA -0.264 57.939 58.200 0.005 0.000 0.947 6 S CB 1.510 64.713 63.200 0.005 0.000 1.131 6 S HN -0.186 8.126 8.310 0.004 0.000 0.453 7 G N 2.424 111.228 108.800 0.007 0.000 4.105 7 G HA2 0.063 4.027 3.960 0.007 0.000 0.172 7 G HA3 0.063 4.027 3.960 0.007 0.000 0.172 7 G C -0.886 174.019 174.900 0.009 0.000 1.315 7 G CA 0.626 45.731 45.100 0.007 0.000 0.994 7 G HN -0.064 8.230 8.290 0.007 0.000 0.441 8 M N 3.474 123.080 119.600 0.010 0.000 2.474 8 M HA -0.069 4.419 4.480 0.013 0.000 0.352 8 M C -0.004 176.304 176.300 0.014 0.000 1.690 8 M CA 0.025 55.332 55.300 0.013 0.000 1.112 8 M CB 0.464 33.072 32.600 0.013 0.000 2.062 8 M HN -0.232 8.063 8.290 0.009 0.000 0.461 9 S N 4.590 120.300 115.700 0.015 0.000 2.546 9 S HA -0.063 4.415 4.470 0.014 0.000 0.290 9 S C 0.300 174.912 174.600 0.019 0.000 1.290 9 S CA 0.019 58.229 58.200 0.017 0.000 1.069 9 S CB 0.731 63.942 63.200 0.018 0.000 0.846 9 S HN 0.094 8.413 8.310 0.016 0.000 0.495 10 S N 4.075 119.785 115.700 0.017 0.000 2.611 10 S HA -0.159 4.321 4.470 0.016 0.000 0.317 10 S C 0.195 174.809 174.600 0.023 0.000 1.208 10 S CA 1.023 59.233 58.200 0.018 0.000 1.217 10 S CB -0.091 63.118 63.200 0.015 0.000 1.085 10 S HN 0.224 8.543 8.310 0.015 0.000 0.529 11 T N 5.366 119.936 114.554 0.026 0.000 2.868 11 T HA 0.074 4.448 4.350 0.040 0.000 0.292 11 T C -0.261 174.459 174.700 0.034 0.000 1.028 11 T CA -0.059 62.062 62.100 0.035 0.000 1.059 11 T CB 0.926 69.819 68.868 0.041 0.000 0.991 11 T HN -0.031 8.223 8.240 0.023 0.000 0.531 12 S N 4.533 120.260 115.700 0.044 0.000 2.614 12 S HA 0.178 4.670 4.470 0.037 0.000 0.265 12 S C 0.209 174.831 174.600 0.036 0.000 1.303 12 S CA -0.719 57.508 58.200 0.045 0.000 1.000 12 S CB 0.996 64.233 63.200 0.061 0.000 0.935 12 S HN 0.155 8.497 8.310 0.055 0.000 0.551 13 P HA -0.118 4.299 4.420 -0.005 0.000 0.217 13 P C 0.984 178.289 177.300 0.008 0.000 1.151 13 P CA 2.261 65.370 63.100 0.014 0.000 0.828 13 P CB 0.280 31.994 31.700 0.023 0.000 0.788 14 N N -0.989 117.752 118.700 0.069 0.000 2.084 14 N HA -0.178 4.643 4.740 0.136 0.000 0.190 14 N C 2.155 177.691 175.510 0.044 0.000 1.030 14 N CA 2.427 55.554 53.050 0.128 0.000 0.849 14 N CB -0.626 38.006 38.487 0.242 0.000 1.012 14 N HN 0.212 8.643 8.380 0.084 0.000 0.423 15 L N 0.049 121.309 121.223 0.062 0.000 1.994 15 L HA -0.265 4.116 4.340 0.069 0.000 0.208 15 L C 1.140 177.992 176.870 -0.031 0.000 1.071 15 L CA 2.977 57.854 54.840 0.061 0.000 0.745 15 L CB -0.319 41.822 42.059 0.136 0.000 0.892 15 L HN -0.240 8.040 8.230 0.084 0.000 0.431 16 Q N -1.497 118.290 119.800 -0.022 0.000 2.096 16 Q HA -0.495 3.842 4.340 -0.004 0.000 0.208 16 Q C 2.071 177.984 176.000 -0.144 0.000 0.993 16 Q CA 3.316 59.090 55.803 -0.048 0.000 0.862 16 Q CB -0.512 28.204 28.738 -0.037 0.000 0.915 16 Q HN -0.376 7.896 8.270 0.004 0.000 0.416 17 K N -1.126 119.132 120.400 -0.236 0.000 2.063 17 K HA -0.368 3.764 4.320 -0.312 0.000 0.208 17 K C 1.735 178.036 176.600 -0.499 0.000 1.048 17 K CA 3.513 59.558 56.287 -0.403 0.000 0.928 17 K CB -0.372 31.752 32.500 -0.626 0.000 0.713 17 K HN -0.434 7.699 8.250 -0.191 0.002 0.442 18 A N -1.139 121.332 122.820 -0.581 0.000 1.908 18 A HA -0.323 3.576 4.320 -0.702 0.000 0.218 18 A C 2.076 179.289 177.584 -0.619 0.000 1.181 18 A CA 3.056 54.540 52.037 -0.922 0.000 0.627 18 A CB -0.750 17.086 19.000 -1.941 0.000 0.818 18 A HN -0.754 7.014 8.150 -0.474 0.097 0.445 19 I N -1.112 119.324 120.570 -0.224 0.000 2.113 19 I HA -0.652 3.780 4.170 0.437 0.000 0.238 19 I C 1.432 177.543 176.117 -0.009 0.000 1.070 19 I CA 5.016 66.392 61.300 0.125 0.000 1.332 19 I CB -0.310 37.779 38.000 0.148 0.000 1.044 19 I HN -0.401 7.671 8.210 -0.229 0.000 0.402 20 D N -0.119 120.227 120.400 -0.089 0.000 2.116 20 D HA -0.314 4.281 4.640 -0.075 0.000 0.193 20 D C 2.616 178.825 176.300 -0.150 0.000 0.998 20 D CA 3.442 57.376 54.000 -0.110 0.000 0.836 20 D CB -0.047 40.676 40.800 -0.128 0.000 0.951 20 D HN -0.604 7.701 8.370 -0.108 0.000 0.449 21 L N -1.212 119.891 121.223 -0.200 0.000 1.971 21 L HA -0.482 3.733 4.340 -0.208 0.000 0.215 21 L C 1.977 178.709 176.870 -0.231 0.000 1.072 21 L CA 3.085 57.800 54.840 -0.208 0.000 0.758 21 L CB -0.413 41.529 42.059 -0.195 0.000 0.889 21 L HN 0.018 8.105 8.230 -0.239 0.000 0.433 22 A N -2.152 120.545 122.820 -0.206 0.000 1.892 22 A HA -0.505 3.536 4.320 -0.465 0.000 0.218 22 A C 1.945 179.322 177.584 -0.345 0.000 1.188 22 A CA 3.178 54.996 52.037 -0.365 0.000 0.631 22 A CB -1.106 17.664 19.000 -0.383 0.000 0.822 22 A HN -0.032 8.032 8.150 -0.143 0.000 0.447 23 S N -1.816 113.775 115.700 -0.180 0.000 2.359 23 S HA -0.317 4.096 4.470 -0.094 0.000 0.224 23 S C 2.148 176.645 174.600 -0.171 0.000 1.035 23 S CA 3.354 61.479 58.200 -0.125 0.000 1.018 23 S CB -0.475 62.688 63.200 -0.061 0.000 0.876 23 S HN -0.176 8.061 8.310 -0.120 0.000 0.448 24 K N 0.885 121.168 120.400 -0.194 0.000 2.032 24 K HA -0.410 3.823 4.320 -0.146 0.000 0.209 24 K C 1.669 178.101 176.600 -0.279 0.000 1.048 24 K CA 3.266 59.435 56.287 -0.196 0.000 0.927 24 K CB -0.017 32.373 32.500 -0.184 0.000 0.712 24 K HN 0.061 8.199 8.250 -0.186 0.000 0.441 25 A N -1.761 120.781 122.820 -0.464 0.000 1.869 25 A HA -0.419 3.540 4.320 -0.601 0.000 0.218 25 A C 1.560 178.798 177.584 -0.576 0.000 1.203 25 A CA 3.252 54.809 52.037 -0.800 0.000 0.638 25 A CB -0.854 17.062 19.000 -1.806 0.000 0.831 25 A HN -0.225 7.653 8.150 -0.453 0.000 0.450 26 A N -2.008 120.579 122.820 -0.388 0.000 1.859 26 A HA -0.354 4.012 4.320 0.078 0.000 0.217 26 A C 2.231 179.772 177.584 -0.071 0.000 1.198 26 A CA 2.774 54.770 52.037 -0.069 0.000 0.629 26 A CB -0.874 18.133 19.000 0.012 0.000 0.830 26 A HN -0.615 7.272 8.150 -0.437 0.000 0.446 27 Q N -2.313 117.434 119.800 -0.090 0.000 2.118 27 Q HA -0.458 3.862 4.340 -0.033 0.000 0.211 27 Q C 2.981 178.952 176.000 -0.047 0.000 0.998 27 Q CA 3.099 58.867 55.803 -0.058 0.000 0.872 27 Q CB -0.654 28.044 28.738 -0.066 0.000 0.925 27 Q HN -0.465 7.735 8.270 -0.116 0.000 0.414 28 E N -1.499 118.656 120.200 -0.076 0.000 2.017 28 E HA -0.319 4.020 4.350 -0.017 0.000 0.193 28 E C 2.395 178.999 176.600 0.006 0.000 0.997 28 E CA 2.656 59.033 56.400 -0.038 0.000 0.804 28 E CB -0.630 29.031 29.700 -0.065 0.000 0.757 28 E HN -0.303 7.976 8.360 -0.127 0.005 0.448 29 D N 0.559 120.938 120.400 -0.036 0.000 2.177 29 D HA -0.341 4.354 4.640 -0.098 -0.114 0.189 29 D C 2.823 179.155 176.300 0.052 0.000 1.002 29 D CA 3.114 57.076 54.000 -0.064 0.000 0.845 29 D CB -0.152 40.566 40.800 -0.137 0.000 0.960 29 D HN -0.307 8.014 8.370 -0.081 0.000 0.447 30 K N -0.657 119.759 120.400 0.027 0.000 2.044 30 K HA -0.355 3.997 4.320 0.054 0.000 0.210 30 K C 2.013 178.649 176.600 0.059 0.000 1.049 30 K CA 2.550 58.864 56.287 0.044 0.000 0.927 30 K CB 0.001 32.514 32.500 0.023 0.000 0.713 30 K HN -0.378 7.873 8.250 0.003 0.000 0.443 31 A N -4.654 118.195 122.820 0.047 0.000 2.024 31 A HA -0.134 4.206 4.320 0.035 0.000 0.220 31 A C 0.340 177.967 177.584 0.072 0.000 1.164 31 A CA 1.394 53.458 52.037 0.046 0.000 0.643 31 A CB 0.555 19.572 19.000 0.028 0.000 0.806 31 A HN -0.399 7.703 8.150 0.031 0.067 0.451 32 G N -5.421 103.455 108.800 0.127 0.000 2.198 32 G HA2 -0.217 3.891 3.960 0.200 0.000 0.156 32 G HA3 -0.217 3.797 3.960 0.091 0.000 0.156 32 G C -1.231 173.800 174.900 0.218 0.000 1.012 32 G CA -0.632 44.563 45.100 0.158 0.000 0.692 32 G HN -0.216 7.999 8.290 0.140 0.159 0.492 33 N N 1.912 120.746 118.700 0.223 0.000 2.462 33 N HA 0.282 5.147 4.740 0.208 0.000 0.242 33 N C -0.547 175.157 175.510 0.322 0.000 1.010 33 N CA -1.260 51.921 53.050 0.217 0.000 0.939 33 N CB 0.128 38.673 38.487 0.098 0.000 1.127 33 N HN -0.062 8.320 8.380 0.165 0.097 0.509 34 Y N 4.666 125.024 120.300 0.096 0.000 2.301 34 Y HA -0.197 4.421 4.550 0.113 0.000 0.295 34 Y C 1.446 177.430 175.900 0.139 0.000 1.126 34 Y CA 2.103 60.283 58.100 0.133 0.000 1.154 34 Y CB 0.475 39.066 38.460 0.218 0.000 1.075 34 Y HN -0.003 8.569 8.280 0.487 0.000 0.534 35 E N -0.218 120.160 120.200 0.297 0.000 2.130 35 E HA -0.475 3.990 4.350 0.192 0.000 0.196 35 E C 2.325 178.998 176.600 0.121 0.000 0.998 35 E CA 3.679 60.189 56.400 0.182 0.000 0.806 35 E CB -0.817 28.962 29.700 0.131 0.000 0.738 35 E HN 0.394 8.946 8.360 0.321 0.000 0.459 36 E N -2.196 118.061 120.200 0.095 0.000 2.076 36 E HA -0.170 4.194 4.350 0.024 0.000 0.190 36 E C 1.497 178.092 176.600 -0.009 0.000 0.979 36 E CA 2.554 58.973 56.400 0.031 0.000 0.807 36 E CB -0.413 29.293 29.700 0.010 0.000 0.761 36 E HN 0.309 8.730 8.360 0.120 0.011 0.454 37 A N 0.183 122.999 122.820 -0.005 0.000 1.933 37 A HA -0.326 3.831 4.320 -0.271 0.000 0.218 37 A C 1.503 179.099 177.584 0.019 0.000 1.175 37 A CA 3.048 55.017 52.037 -0.114 0.000 0.628 37 A CB -0.545 18.414 19.000 -0.069 0.000 0.814 37 A HN -0.662 7.451 8.150 0.049 0.066 0.444 38 L N -0.520 120.804 121.223 0.169 0.000 1.955 38 L HA -0.482 4.079 4.340 0.368 0.000 0.213 38 L C 1.707 178.694 176.870 0.196 0.000 1.072 38 L CA 3.533 58.517 54.840 0.240 0.000 0.755 38 L CB -0.426 41.745 42.059 0.186 0.000 0.888 38 L HN 0.332 8.638 8.230 0.146 0.011 0.432 39 Q N -2.004 117.877 119.800 0.135 0.000 2.047 39 Q HA -0.460 3.999 4.340 0.199 0.000 0.211 39 Q C 2.837 178.945 176.000 0.179 0.000 1.005 39 Q CA 3.266 59.164 55.803 0.158 0.000 0.866 39 Q CB -0.332 28.461 28.738 0.092 0.000 0.938 39 Q HN -0.765 7.573 8.270 0.113 0.000 0.414 40 L N -1.243 119.987 121.223 0.012 0.000 1.990 40 L HA -0.467 3.834 4.340 -0.065 0.000 0.213 40 L C 2.389 179.267 176.870 0.015 0.000 1.072 40 L CA 3.577 58.374 54.840 -0.072 0.000 0.755 40 L CB -0.348 41.562 42.059 -0.249 0.000 0.889 40 L HN -0.521 7.688 8.230 -0.036 0.000 0.432 41 Y N -3.227 117.087 120.300 0.024 0.000 2.181 41 Y HA -0.537 3.980 4.550 -0.056 0.000 0.284 41 Y C 2.682 178.656 175.900 0.122 0.000 1.179 41 Y CA 3.455 61.572 58.100 0.027 0.000 1.179 41 Y CB -0.905 37.570 38.460 0.026 0.000 0.973 41 Y HN 0.119 8.353 8.280 -0.077 0.000 0.519 42 Q N -1.901 118.075 119.800 0.293 0.000 2.020 42 Q HA -0.440 4.024 4.340 0.206 0.000 0.198 42 Q C 2.177 178.295 176.000 0.196 0.000 0.974 42 Q CA 3.413 59.345 55.803 0.216 0.000 0.829 42 Q CB 0.021 28.853 28.738 0.157 0.000 0.894 42 Q HN -0.346 7.969 8.270 0.280 0.123 0.433 43 H N 0.342 119.489 119.070 0.128 0.000 2.265 43 H HA -0.408 4.220 4.556 0.120 0.000 0.295 43 H C 1.913 177.394 175.328 0.253 0.000 1.084 43 H CA 3.752 59.905 56.048 0.176 0.000 1.261 43 H CB 0.156 30.036 29.762 0.196 0.000 1.360 43 H HN -0.120 8.418 8.280 0.431 0.000 0.487 44 A N -1.675 121.317 122.820 0.286 0.000 1.909 44 A HA -0.398 3.876 4.320 -0.077 0.000 0.221 44 A C 2.030 179.773 177.584 0.265 0.000 1.223 44 A CA 3.519 55.636 52.037 0.134 0.000 0.658 44 A CB -0.899 18.193 19.000 0.153 0.000 0.831 44 A HN 0.180 8.478 8.150 0.248 0.000 0.462 45 V N -0.769 119.409 119.914 0.441 0.000 2.261 45 V HA -0.561 4.011 4.120 0.752 0.000 0.246 45 V C 2.120 178.388 176.094 0.290 0.000 1.047 45 V CA 4.421 67.005 62.300 0.473 0.000 1.015 45 V CB -0.122 31.900 31.823 0.331 0.000 0.642 45 V HN -0.656 7.771 8.190 0.390 -0.002 0.446 46 Q N -0.668 119.213 119.800 0.134 0.000 2.082 46 Q HA -0.514 3.814 4.340 -0.019 0.000 0.211 46 Q C 2.743 178.715 176.000 -0.046 0.000 1.002 46 Q CA 3.550 59.327 55.803 -0.042 0.000 0.868 46 Q CB -0.225 28.357 28.738 -0.260 0.000 0.931 46 Q HN -0.417 7.934 8.270 0.136 0.000 0.414 47 Y N -1.543 118.759 120.300 0.005 0.000 2.133 47 Y HA -0.404 4.173 4.550 0.045 0.000 0.287 47 Y C 2.354 178.305 175.900 0.086 0.000 1.134 47 Y CA 3.848 61.945 58.100 -0.006 0.000 1.133 47 Y CB -0.132 38.243 38.460 -0.142 0.000 0.987 47 Y HN -0.271 8.131 8.280 0.199 -0.003 0.502 48 F N -1.556 118.566 119.950 0.288 0.000 2.085 48 F HA -0.478 4.162 4.527 0.188 0.000 0.299 48 F C 2.145 178.035 175.800 0.151 0.000 1.096 48 F CA 3.881 61.999 58.000 0.197 0.000 1.227 48 F CB -0.834 38.273 39.000 0.179 0.000 0.983 48 F HN -0.236 8.124 8.300 0.101 0.000 0.482 49 L N -2.058 119.363 121.223 0.331 0.000 1.970 49 L HA -0.598 3.840 4.340 0.163 0.000 0.212 49 L C 1.833 178.825 176.870 0.203 0.000 1.071 49 L CA 3.353 58.315 54.840 0.203 0.000 0.751 49 L CB -0.627 41.520 42.059 0.148 0.000 0.889 49 L HN 0.393 8.827 8.230 0.340 0.000 0.432 50 H N -0.771 118.367 119.070 0.113 0.000 2.362 50 H HA -0.432 4.230 4.556 0.177 0.000 0.294 50 H C 2.297 177.738 175.328 0.188 0.000 1.113 50 H CA 3.772 59.911 56.048 0.152 0.000 1.253 50 H CB -0.247 29.583 29.762 0.113 0.000 1.363 50 H HN -0.728 7.725 8.280 0.289 0.000 0.494 51 V N -1.027 119.018 119.914 0.218 0.000 2.237 51 V HA -0.414 3.774 4.120 0.114 0.000 0.245 51 V C 1.740 177.882 176.094 0.081 0.000 1.046 51 V CA 4.261 66.649 62.300 0.147 0.000 1.007 51 V CB -0.047 31.894 31.823 0.197 0.000 0.638 51 V HN -0.400 7.958 8.190 0.292 0.007 0.445 52 V N -2.862 117.103 119.914 0.084 0.000 3.026 52 V HA -0.421 3.712 4.120 0.021 0.000 0.265 52 V C 1.141 177.191 176.094 -0.073 0.000 1.121 52 V CA 3.231 65.543 62.300 0.020 0.000 1.142 52 V CB -0.403 31.438 31.823 0.031 0.000 0.730 52 V HN -0.479 7.796 8.190 0.143 0.000 0.503 53 K N -0.813 119.505 120.400 -0.137 0.000 2.005 53 K HA -0.199 3.893 4.320 -0.380 0.000 0.206 53 K C 1.162 177.372 176.600 -0.649 0.000 1.044 53 K CA 2.748 58.764 56.287 -0.451 0.000 0.942 53 K CB 0.542 32.706 32.500 -0.562 0.000 0.727 53 K HN -0.240 7.785 8.250 -0.045 0.198 0.439 54 Y N -5.935 114.303 120.300 -0.104 0.000 2.736 54 Y HA 0.139 4.654 4.550 -0.059 0.000 0.272 54 Y C 1.725 177.586 175.900 -0.065 0.000 1.118 54 Y CA 0.837 58.882 58.100 -0.092 0.000 1.248 54 Y CB 1.482 39.860 38.460 -0.137 0.000 1.437 54 Y HN -0.534 7.713 8.280 -0.054 0.000 0.481 55 E N -0.187 120.081 120.200 0.112 0.000 2.330 55 E HA -0.017 4.372 4.350 0.066 0.000 0.210 55 E C -1.068 175.567 176.600 0.059 0.000 1.256 55 E CA -0.537 55.905 56.400 0.071 0.000 1.346 55 E CB -1.848 27.892 29.700 0.066 0.000 1.308 55 E HN -0.185 8.248 8.360 0.121 0.000 0.441 56 A N 0.579 123.422 122.820 0.038 0.000 2.281 56 A HA -0.224 4.148 4.320 0.042 -0.026 0.271 56 A C -0.275 177.329 177.584 0.032 0.000 1.196 56 A CA 0.797 52.851 52.037 0.029 0.000 0.807 56 A CB 0.639 19.639 19.000 -0.001 0.000 1.138 56 A HN -0.553 7.488 8.150 0.029 0.128 0.506 57 Q N -2.266 117.550 119.800 0.026 0.000 2.546 57 Q HA 0.111 4.466 4.340 0.026 0.000 0.203 57 Q C -0.366 175.642 176.000 0.013 0.000 0.740 57 Q CA 0.510 56.328 55.803 0.024 0.000 0.879 57 Q CB 2.004 30.761 28.738 0.031 0.000 1.265 57 Q HN 0.196 8.479 8.270 0.022 0.000 0.585 58 G N -1.743 107.062 108.800 0.008 0.000 2.667 58 G HA2 -0.077 3.883 3.960 0.000 0.000 0.294 58 G HA3 -0.077 3.884 3.960 0.002 0.000 0.294 58 G C -1.565 173.333 174.900 -0.005 0.000 1.467 58 G CA -0.186 44.914 45.100 0.001 0.000 0.852 58 G HN -0.671 7.625 8.290 0.010 0.000 0.521 59 D N 1.601 121.995 120.400 -0.008 0.000 2.218 59 D HA -0.379 4.251 4.640 -0.016 0.000 0.194 59 D C 1.876 178.167 176.300 -0.015 0.000 1.007 59 D CA 3.212 57.204 54.000 -0.013 0.000 0.879 59 D CB 0.206 40.998 40.800 -0.013 0.000 0.918 59 D HN 0.056 8.422 8.370 -0.007 0.000 0.449 60 K N -2.454 117.939 120.400 -0.012 0.000 2.057 60 K HA -0.247 4.062 4.320 -0.017 0.000 0.206 60 K C 1.730 178.321 176.600 -0.016 0.000 1.050 60 K CA 2.688 58.967 56.287 -0.014 0.000 0.935 60 K CB -0.224 32.271 32.500 -0.009 0.000 0.715 60 K HN 0.048 8.273 8.250 -0.008 0.019 0.439 61 A N -0.360 122.455 122.820 -0.009 0.000 1.855 61 A HA -0.204 4.110 4.320 -0.009 0.000 0.215 61 A C 2.093 179.668 177.584 -0.015 0.000 1.191 61 A CA 2.897 54.931 52.037 -0.005 0.000 0.613 61 A CB -0.842 18.165 19.000 0.012 0.000 0.829 61 A HN -0.014 8.040 8.150 -0.004 0.093 0.442 62 K N -1.280 119.113 120.400 -0.012 0.000 2.049 62 K HA -0.494 3.822 4.320 -0.007 0.000 0.219 62 K C 2.581 179.157 176.600 -0.040 0.000 1.056 62 K CA 3.963 60.239 56.287 -0.018 0.000 0.946 62 K CB -0.564 31.924 32.500 -0.020 0.000 0.723 62 K HN 0.122 8.259 8.250 -0.007 0.108 0.453 63 Q N -1.428 118.347 119.800 -0.043 0.000 2.030 63 Q HA -0.388 3.917 4.340 -0.059 0.000 0.204 63 Q C 2.628 178.579 176.000 -0.081 0.000 0.986 63 Q CA 3.120 58.889 55.803 -0.057 0.000 0.843 63 Q CB -0.211 28.499 28.738 -0.047 0.000 0.904 63 Q HN -0.590 7.660 8.270 -0.034 0.000 0.420 64 S N 0.450 116.107 115.700 -0.072 0.000 2.372 64 S HA -0.340 4.076 4.470 -0.091 0.000 0.227 64 S C 2.406 176.913 174.600 -0.155 0.000 1.044 64 S CA 3.826 61.971 58.200 -0.091 0.000 1.050 64 S CB -0.428 62.737 63.200 -0.059 0.000 0.901 64 S HN -0.624 7.655 8.310 -0.053 0.000 0.447 65 I N 0.909 121.383 120.570 -0.159 0.000 2.193 65 I HA -0.483 3.422 4.170 -0.443 0.000 0.240 65 I C 1.552 177.491 176.117 -0.297 0.000 1.084 65 I CA 3.609 64.735 61.300 -0.289 0.000 1.365 65 I CB -0.126 37.781 38.000 -0.154 0.000 1.064 65 I HN -0.005 8.140 8.210 -0.100 0.005 0.410 66 R N -0.698 119.706 120.500 -0.160 0.000 2.112 66 R HA -0.496 3.787 4.340 -0.095 0.000 0.242 66 R C 2.239 178.436 176.300 -0.171 0.000 1.137 66 R CA 3.877 59.903 56.100 -0.125 0.000 0.944 66 R CB -0.419 29.835 30.300 -0.077 0.000 0.857 66 R HN 0.313 8.515 8.270 -0.114 0.000 0.435 67 A N -2.075 120.638 122.820 -0.178 0.000 1.927 67 A HA -0.304 3.924 4.320 -0.154 0.000 0.220 67 A C 2.076 179.478 177.584 -0.303 0.000 1.185 67 A CA 3.296 55.216 52.037 -0.194 0.000 0.639 67 A CB -0.938 17.964 19.000 -0.163 0.000 0.820 67 A HN 0.514 8.571 8.150 -0.155 0.000 0.451 68 K N -1.725 118.419 120.400 -0.426 0.000 2.057 68 K HA -0.246 3.558 4.320 -0.860 0.000 0.206 68 K C 2.147 178.307 176.600 -0.734 0.000 1.050 68 K CA 2.748 58.575 56.287 -0.766 0.000 0.935 68 K CB -0.522 31.514 32.500 -0.773 0.000 0.715 68 K HN -0.422 7.489 8.250 -0.382 0.110 0.439 69 C N -0.083 119.014 119.300 -0.339 0.000 2.413 69 C HA -0.380 4.158 4.460 0.130 0.000 0.276 69 C C 2.048 176.999 174.990 -0.066 0.000 1.236 69 C CA 5.512 64.495 59.018 -0.059 0.000 1.735 69 C CB -0.704 27.044 27.740 0.013 0.000 2.031 69 C HN 0.037 7.975 8.230 -0.339 0.088 0.474 70 T N 1.332 115.811 114.554 -0.125 0.000 2.777 70 T HA -0.372 3.950 4.350 -0.046 0.000 0.266 70 T C 1.936 176.567 174.700 -0.114 0.000 1.040 70 T CA 4.747 66.792 62.100 -0.092 0.000 1.141 70 T CB -0.475 68.338 68.868 -0.092 0.000 0.868 70 T HN -0.147 7.999 8.240 -0.158 0.000 0.444 71 E N 2.784 122.854 120.200 -0.217 0.000 2.017 71 E HA -0.310 3.959 4.350 -0.134 0.000 0.193 71 E C 2.295 178.836 176.600 -0.099 0.000 0.997 71 E CA 2.775 59.051 56.400 -0.207 0.000 0.804 71 E CB -0.668 28.833 29.700 -0.331 0.000 0.757 71 E HN -0.543 7.641 8.360 -0.293 0.000 0.448 72 Y N -1.672 118.609 120.300 -0.032 0.000 2.165 72 Y HA -0.276 4.163 4.550 -0.184 0.000 0.286 72 Y C 2.706 178.549 175.900 -0.095 0.000 1.155 72 Y CA 1.716 59.788 58.100 -0.046 0.000 1.164 72 Y CB -0.818 37.751 38.460 0.182 0.000 0.978 72 Y HN 0.152 8.125 8.280 -0.512 0.000 0.513 73 L N -1.358 119.936 121.223 0.119 0.000 2.012 73 L HA -0.514 3.885 4.340 0.098 0.000 0.210 73 L C 1.958 178.827 176.870 -0.002 0.000 1.073 73 L CA 3.557 58.435 54.840 0.064 0.000 0.748 73 L CB -0.668 41.422 42.059 0.051 0.000 0.891 73 L HN 0.046 8.332 8.230 0.106 0.008 0.431 74 D N -1.543 118.838 120.400 -0.030 0.000 2.097 74 D HA -0.323 4.299 4.640 -0.029 0.000 0.195 74 D C 2.183 178.433 176.300 -0.082 0.000 0.989 74 D CA 3.725 57.698 54.000 -0.046 0.000 0.827 74 D CB 0.207 40.977 40.800 -0.050 0.000 0.966 74 D HN -0.239 8.112 8.370 -0.031 0.000 0.456 75 R N -0.541 119.872 120.500 -0.145 0.000 2.094 75 R HA -0.353 3.881 4.340 -0.177 0.000 0.239 75 R C 2.005 178.146 176.300 -0.266 0.000 1.137 75 R CA 2.525 58.474 56.100 -0.252 0.000 0.943 75 R CB -0.664 29.366 30.300 -0.449 0.000 0.850 75 R HN -0.273 7.922 8.270 -0.126 0.000 0.433 76 A N -1.061 121.591 122.820 -0.280 0.000 1.873 76 A HA -0.414 3.834 4.320 -0.120 0.000 0.218 76 A C 1.823 179.397 177.584 -0.017 0.000 1.193 76 A CA 3.227 55.197 52.037 -0.112 0.000 0.629 76 A CB -0.833 18.176 19.000 0.016 0.000 0.826 76 A HN -0.035 7.934 8.150 -0.301 0.000 0.447 77 E N -3.066 117.128 120.200 -0.010 0.000 2.197 77 E HA -0.421 3.950 4.350 0.034 0.000 0.205 77 E C 2.746 179.366 176.600 0.033 0.000 1.029 77 E CA 3.053 59.463 56.400 0.017 0.000 0.828 77 E CB -0.619 29.085 29.700 0.007 0.000 0.737 77 E HN -0.398 7.946 8.360 -0.026 0.000 0.464 78 K N -1.712 118.696 120.400 0.015 0.000 1.984 78 K HA -0.184 4.172 4.320 0.061 0.000 0.209 78 K C 2.413 179.086 176.600 0.122 0.000 1.046 78 K CA 2.188 58.505 56.287 0.049 0.000 0.934 78 K CB -0.108 32.399 32.500 0.012 0.000 0.717 78 K HN -0.649 7.472 8.250 -0.024 0.115 0.438 79 L N -1.695 119.590 121.223 0.103 0.000 2.151 79 L HA -0.461 4.105 4.340 0.376 0.000 0.215 79 L C 2.226 179.279 176.870 0.303 0.000 1.084 79 L CA 3.145 58.130 54.840 0.241 0.000 0.764 79 L CB -0.721 41.415 42.059 0.128 0.000 0.891 79 L HN -0.569 7.667 8.230 0.009 0.000 0.435 80 K N -1.739 118.768 120.400 0.179 0.000 2.025 80 K HA -0.354 4.054 4.320 0.147 0.000 0.207 80 K C 2.365 179.041 176.600 0.128 0.000 1.049 80 K CA 3.671 60.042 56.287 0.140 0.000 0.933 80 K CB -0.516 32.039 32.500 0.092 0.000 0.714 80 K HN -0.157 8.042 8.250 0.129 0.129 0.438 81 E N -1.217 119.061 120.200 0.129 0.000 2.204 81 E HA -0.319 4.074 4.350 0.071 0.000 0.195 81 E C 2.545 179.227 176.600 0.136 0.000 0.990 81 E CA 2.681 59.146 56.400 0.108 0.000 0.821 81 E CB -0.203 29.555 29.700 0.097 0.000 0.750 81 E HN -0.168 8.180 8.360 0.126 0.087 0.477 82 Y N 0.718 121.067 120.300 0.082 0.000 2.269 82 Y HA -0.248 4.330 4.550 0.047 0.000 0.294 82 Y C 0.940 176.872 175.900 0.052 0.000 1.120 82 Y CA 3.048 61.193 58.100 0.075 0.000 1.159 82 Y CB 0.518 39.060 38.460 0.137 0.000 1.024 82 Y HN -0.439 7.920 8.280 0.341 0.126 0.532 83 L N -1.518 119.681 121.223 -0.041 0.000 2.131 83 L HA -0.472 3.612 4.340 -0.428 0.000 0.210 83 L C 2.032 178.807 176.870 -0.159 0.000 1.092 83 L CA 3.245 57.989 54.840 -0.160 0.000 0.759 83 L CB -0.318 41.796 42.059 0.092 0.000 0.903 83 L HN 0.314 8.604 8.230 0.281 0.108 0.435 84 K N -2.719 117.638 120.400 -0.073 0.000 2.167 84 K HA -0.326 3.963 4.320 -0.051 0.000 0.203 84 K C 1.075 177.624 176.600 -0.084 0.000 1.052 84 K CA 2.693 58.947 56.287 -0.055 0.000 0.956 84 K CB -0.529 31.966 32.500 -0.009 0.000 0.735 84 K HN -0.008 8.216 8.250 -0.016 0.016 0.451 85 N N -0.414 118.219 118.700 -0.112 0.000 2.166 85 N HA -0.257 4.448 4.740 -0.058 0.000 0.186 85 N C 1.293 176.717 175.510 -0.142 0.000 1.019 85 N CA 2.681 55.669 53.050 -0.103 0.000 0.856 85 N CB 0.039 38.479 38.487 -0.079 0.000 0.993 85 N HN -0.684 7.526 8.380 -0.113 0.102 0.426 86 K N -2.757 117.498 120.400 -0.243 0.000 2.166 86 K HA -0.049 4.176 4.320 -0.158 0.000 0.201 86 K C 0.747 177.264 176.600 -0.139 0.000 1.052 86 K CA 0.599 56.758 56.287 -0.214 0.000 0.969 86 K CB 0.584 32.884 32.500 -0.333 0.000 0.761 86 K HN -0.631 7.400 8.250 -0.346 0.012 0.459 87 E N 1.649 121.771 120.200 -0.130 0.000 2.459 87 E HA -0.235 4.071 4.350 -0.072 0.000 0.264 87 E C -0.427 176.140 176.600 -0.055 0.000 1.055 87 E CA 0.646 56.999 56.400 -0.078 0.000 0.957 87 E CB 0.648 30.313 29.700 -0.059 0.000 0.952 87 E HN -0.574 7.618 8.360 -0.164 0.070 0.448 88 K N 3.023 123.400 120.400 -0.039 0.000 2.511 88 K HA -0.295 4.007 4.320 -0.030 0.000 0.277 88 K C 0.007 176.592 176.600 -0.026 0.000 1.025 88 K CA 0.967 57.237 56.287 -0.029 0.000 1.112 88 K CB 0.113 32.601 32.500 -0.020 0.000 0.859 88 K HN 0.093 8.322 8.250 -0.036 0.000 0.485 89 K N 3.542 123.928 120.400 -0.024 0.000 2.578 89 K HA -0.267 4.039 4.320 -0.022 0.000 0.279 89 K C -0.764 175.828 176.600 -0.014 0.000 0.983 89 K CA 1.222 57.497 56.287 -0.019 0.000 1.078 89 K CB -0.003 32.487 32.500 -0.016 0.000 0.852 89 K HN -0.034 8.201 8.250 -0.025 0.000 0.490 90 A N 3.483 126.296 122.820 -0.012 0.000 2.276 90 A HA 0.088 4.404 4.320 -0.008 0.000 0.300 90 A C -0.181 177.400 177.584 -0.005 0.000 1.235 90 A CA -0.562 51.470 52.037 -0.008 0.000 0.867 90 A CB 0.300 19.296 19.000 -0.006 0.000 1.137 90 A HN 0.085 8.227 8.150 -0.013 0.000 0.527 91 Q N 0.680 120.477 119.800 -0.004 0.000 2.369 91 Q HA -0.144 4.194 4.340 -0.004 0.000 0.295 91 Q C -0.185 175.814 176.000 -0.002 0.000 1.075 91 Q CA 0.322 56.123 55.803 -0.003 0.000 0.941 91 Q CB 0.701 29.438 28.738 -0.003 0.000 1.260 91 Q HN 0.184 8.452 8.270 -0.005 0.000 0.417 92 K N 2.746 123.145 120.400 -0.002 0.000 2.174 92 K HA 0.241 4.561 4.320 -0.000 0.000 0.275 92 K C -1.581 175.019 176.600 -0.000 0.000 1.015 92 K CA -1.747 54.540 56.287 -0.001 0.000 0.933 92 K CB -0.209 32.290 32.500 -0.001 0.000 1.025 92 K HN 0.226 8.475 8.250 -0.002 0.000 0.463 93 P HA 0.000 4.421 4.420 0.001 0.000 0.271 93 P C -1.266 176.035 177.300 0.001 0.000 1.216 93 P CA -0.267 62.833 63.100 0.001 0.000 0.776 93 P CB 0.670 32.371 31.700 0.001 0.000 0.881 94 V N 1.501 121.415 119.914 0.001 0.000 2.448 94 V HA 0.042 4.162 4.120 0.001 0.000 0.295 94 V C -0.436 175.659 176.094 0.001 0.000 1.025 94 V CA -0.589 61.711 62.300 0.001 0.000 0.859 94 V CB 1.347 33.170 31.823 0.000 0.000 0.988 94 V HN -0.195 7.996 8.190 0.001 0.000 0.431 95 K N 4.982 125.382 120.400 0.001 0.000 3.125 95 K HA -0.303 4.018 4.320 0.001 0.000 0.268 95 K C -0.511 176.090 176.600 0.001 0.000 1.078 95 K CA 1.223 57.511 56.287 0.001 0.000 0.775 95 K CB -1.075 31.425 32.500 0.001 0.000 1.253 95 K HN 0.542 8.793 8.250 0.001 0.000 0.486 96 E N -0.940 119.261 120.200 0.001 0.000 2.201 96 E HA -0.006 4.345 4.350 0.001 0.000 0.193 96 E C -0.021 176.580 176.600 0.002 0.000 0.957 96 E CA 0.457 56.858 56.400 0.001 0.000 0.858 96 E CB 0.854 30.555 29.700 0.002 0.000 0.816 96 E HN 0.098 8.458 8.360 0.001 0.000 0.475 97 G N 0.499 109.300 108.800 0.001 0.000 1.853 97 G HA2 -0.138 3.823 3.960 0.001 0.000 0.225 97 G HA3 -0.138 3.823 3.960 0.002 0.000 0.225 97 G C -1.102 173.799 174.900 0.002 0.000 1.960 97 G CA -0.460 44.641 45.100 0.002 0.000 0.909 97 G HN -0.345 7.945 8.290 0.001 0.000 0.599 98 Q N 2.446 122.247 119.800 0.001 0.000 2.235 98 Q HA 0.283 4.624 4.340 0.001 0.000 0.250 98 Q C -1.088 174.913 176.000 0.001 0.000 0.909 98 Q CA -1.683 54.121 55.803 0.001 0.000 0.910 98 Q CB 0.551 29.289 28.738 0.001 0.000 1.223 98 Q HN 0.104 8.375 8.270 0.001 0.000 0.432 99 P HA 0.217 4.638 4.420 0.001 0.000 0.271 99 P C -1.592 175.708 177.300 0.001 0.000 1.216 99 P CA -0.038 63.063 63.100 0.001 0.000 0.776 99 P CB 0.828 32.529 31.700 0.002 0.000 0.881 100 S N 0.748 116.449 115.700 0.001 0.000 2.537 100 S HA 0.313 4.783 4.470 0.001 0.000 0.270 100 S C -2.139 172.462 174.600 0.001 0.000 1.142 100 S CA -1.232 56.969 58.200 0.001 0.000 0.870 100 S CB 1.108 64.308 63.200 0.001 0.000 1.112 100 S HN -0.115 8.196 8.310 0.001 0.000 0.466 101 P HA 0.164 4.584 4.420 0.001 0.000 0.275 101 P C -1.135 176.165 177.300 0.001 0.000 1.270 101 P CA -0.520 62.581 63.100 0.001 0.000 0.791 101 P CB 0.373 32.073 31.700 0.001 0.000 1.089 102 A N -0.403 122.418 122.820 0.001 0.000 2.249 102 A HA 0.010 4.330 4.320 0.001 0.000 0.281 102 A C -0.915 176.669 177.584 0.000 0.000 1.127 102 A CA -0.845 51.193 52.037 0.001 0.000 0.833 102 A CB 0.690 19.690 19.000 0.000 0.000 1.140 102 A HN -0.034 8.117 8.150 0.001 0.000 0.502 103 D N -0.886 119.514 120.400 0.000 0.000 2.662 103 D HA -0.266 4.374 4.640 0.000 0.000 0.237 103 D C -0.068 176.233 176.300 0.000 0.000 1.154 103 D CA 0.321 54.322 54.000 0.000 0.000 0.861 103 D CB -0.619 40.181 40.800 0.000 0.000 1.146 103 D HN -0.078 8.293 8.370 0.000 0.000 0.518 104 E N 1.984 122.184 120.200 0.000 0.000 2.598 104 E HA -0.362 3.988 4.350 0.000 0.000 0.273 104 E C -0.115 176.485 176.600 0.000 0.000 1.029 104 E CA 0.456 56.856 56.400 0.000 0.000 0.985 104 E CB 0.359 30.059 29.700 0.000 0.000 0.988 104 E HN -0.070 8.290 8.360 0.000 0.000 0.460 105 K N 1.475 121.875 120.400 0.000 0.000 2.443 105 K HA -0.241 4.079 4.320 0.000 0.000 0.268 105 K C -0.632 175.968 176.600 0.000 0.000 0.971 105 K CA 0.723 57.010 56.287 0.000 0.000 0.902 105 K CB 0.282 32.782 32.500 0.000 0.000 0.950 105 K HN 0.052 8.302 8.250 0.000 0.000 0.525 106 G N 0.136 108.936 108.800 0.000 0.000 2.687 106 G HA2 -0.140 3.820 3.960 0.000 0.000 0.222 106 G HA3 -0.140 3.820 3.960 0.000 0.000 0.222 106 G C -0.557 174.344 174.900 0.000 0.000 1.445 106 G CA 0.513 45.613 45.100 0.000 0.000 0.836 106 G HN 0.507 8.797 8.290 0.000 0.000 0.598 107 N N 1.159 119.859 118.700 0.000 0.000 2.206 107 N HA -0.175 4.565 4.740 0.000 0.000 0.226 107 N C -1.949 173.561 175.510 0.000 0.000 1.272 107 N CA 0.735 53.785 53.050 0.000 0.000 0.863 107 N CB 0.717 39.204 38.487 0.000 0.000 1.092 107 N HN -0.109 8.272 8.380 0.000 0.000 0.440 108 D N -0.029 120.371 120.400 0.000 0.000 2.787 108 D HA 0.249 4.889 4.640 0.000 0.000 0.246 108 D C -0.968 175.332 176.300 0.000 0.000 1.150 108 D CA -0.316 53.685 54.000 0.000 0.000 0.864 108 D CB 2.395 43.195 40.800 0.000 0.000 1.481 108 D HN 0.010 8.380 8.370 0.000 0.000 0.509 109 S N 1.301 117.001 115.700 0.000 0.000 2.549 109 S HA 0.174 4.644 4.470 0.000 0.000 0.280 109 S C -0.794 173.806 174.600 0.000 0.000 1.109 109 S CA -0.794 57.406 58.200 0.000 0.000 0.905 109 S CB 2.407 65.607 63.200 0.000 0.000 1.081 109 S HN 0.094 8.404 8.310 0.000 0.000 0.477 110 D N 3.150 123.550 120.400 0.000 0.000 2.455 110 D HA 0.006 4.646 4.640 0.000 0.000 0.241 110 D C -0.158 176.142 176.300 0.000 0.000 1.138 110 D CA 0.317 54.318 54.000 0.000 0.000 0.877 110 D CB 0.683 41.483 40.800 0.000 0.000 1.187 110 D HN 0.058 8.428 8.370 0.000 0.000 0.451 111 G N 0.778 109.578 108.800 0.000 0.000 2.495 111 G HA2 -0.017 3.943 3.960 0.000 0.000 0.294 111 G HA3 -0.017 3.943 3.960 0.000 0.000 0.294 111 G C -1.579 173.321 174.900 0.000 0.000 1.397 111 G CA -0.587 44.514 45.100 0.000 0.000 0.790 111 G HN 0.093 8.383 8.290 0.000 0.000 0.486 112 S N -2.131 113.569 115.700 0.000 0.000 2.690 112 S HA 0.259 4.729 4.470 0.000 0.000 0.291 112 S C -0.273 174.328 174.600 0.000 0.000 1.138 112 S CA -0.315 57.885 58.200 0.000 0.000 1.013 112 S CB 1.104 64.304 63.200 0.000 0.000 1.053 112 S HN 0.050 8.360 8.310 0.000 0.000 0.539 113 G N 1.108 109.908 108.800 0.000 0.000 3.881 113 G HA2 0.200 4.161 3.960 0.000 0.000 0.319 113 G HA3 0.200 4.161 3.960 0.000 0.000 0.319 113 G C -2.434 172.466 174.900 0.000 0.000 1.472 113 G CA -0.484 44.617 45.100 0.000 0.000 0.851 113 G HN 0.279 8.570 8.290 0.000 0.000 0.495 114 P HA 0.277 4.697 4.420 0.000 0.000 0.269 114 P C -1.236 176.064 177.300 0.000 0.000 1.263 114 P CA -0.140 62.960 63.100 0.000 0.000 0.813 114 P CB 0.115 31.815 31.700 0.000 0.000 0.868 115 S N 2.661 118.361 115.700 0.000 0.000 2.588 115 S HA 0.139 4.609 4.470 0.000 0.000 0.269 115 S C -1.094 173.506 174.600 0.000 0.000 1.157 115 S CA -0.455 57.745 58.200 0.000 0.000 0.824 115 S CB 2.066 65.266 63.200 0.000 0.000 1.126 115 S HN -0.106 8.204 8.310 0.000 0.000 0.464 116 S N 2.526 118.226 115.700 0.000 0.000 2.808 116 S HA -0.130 4.340 4.470 0.000 0.000 0.342 116 S C -0.430 174.170 174.600 0.000 0.000 1.154 116 S CA 0.965 59.165 58.200 0.000 0.000 1.476 116 S CB -0.500 62.700 63.200 0.000 0.000 1.290 116 S HN 0.270 8.580 8.310 0.000 0.000 0.582 117 G N 0.000 108.800 108.800 0.000 0.000 5.446 117 G HA2 0.000 nan 3.960 nan 0.000 0.244 117 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 117 G CA 0.000 45.100 45.100 0.000 0.000 0.502 117 G HN 0.000 8.290 8.290 0.000 0.000 0.925