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 1x5g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRVE TQPEVQLPGP APNLRAYAAS PTSITVTWET PVSGNGEIQN DATA SEQUENCE YKLYYMEKGT DKEQDVDVSS HSYTINGLKK YTEYSFRVVA YNKHGPGVST DATA SEQUENCE PDVAVRTLSD 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 3.968 3.960 0.014 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 5.272 120.970 115.700 -0.003 0.000 2.464 2 S HA 0.109 4.576 4.470 -0.004 0.000 0.313 2 S C -0.135 174.460 174.600 -0.009 0.000 1.078 2 S CA 0.107 58.303 58.200 -0.006 0.000 1.096 2 S CB 0.364 63.559 63.200 -0.009 0.000 1.032 2 S HN 0.216 8.523 8.310 -0.004 0.000 0.498 3 S N 3.488 119.183 115.700 -0.008 0.000 2.585 3 S HA 0.162 4.624 4.470 -0.014 0.000 0.277 3 S C 0.757 175.349 174.600 -0.012 0.000 1.241 3 S CA 0.166 58.360 58.200 -0.011 0.000 1.041 3 S CB 0.596 63.791 63.200 -0.009 0.000 0.987 3 S HN 0.078 8.385 8.310 -0.005 0.000 0.512 4 G N 4.422 113.213 108.800 -0.016 0.000 3.914 4 G HA2 -0.166 3.785 3.960 -0.014 0.000 0.187 4 G HA3 -0.166 3.785 3.960 -0.014 0.000 0.187 4 G C -0.494 174.395 174.900 -0.018 0.000 0.927 4 G CA 0.433 45.524 45.100 -0.015 0.000 0.893 4 G HN 0.194 8.473 8.290 -0.018 0.000 0.354 5 S N 1.943 117.631 115.700 -0.020 0.000 3.361 5 S HA -0.121 4.336 4.470 -0.021 0.000 0.396 5 S C 0.101 174.686 174.600 -0.024 0.000 1.165 5 S CA 1.166 59.352 58.200 -0.023 0.000 1.192 5 S CB 0.105 63.289 63.200 -0.027 0.000 0.843 5 S HN 0.096 8.394 8.310 -0.020 0.000 0.528 6 S N 5.451 121.138 115.700 -0.021 0.000 2.715 6 S HA 0.250 4.705 4.470 -0.024 0.000 0.307 6 S C -0.876 173.712 174.600 -0.020 0.000 1.119 6 S CA -1.197 56.990 58.200 -0.021 0.000 0.937 6 S CB 1.917 65.106 63.200 -0.018 0.000 1.150 6 S HN -0.163 8.136 8.310 -0.019 0.000 0.521 7 G N -0.913 107.875 108.800 -0.020 0.000 2.513 7 G HA2 0.197 4.147 3.960 -0.017 0.000 0.317 7 G HA3 0.197 4.145 3.960 -0.019 0.000 0.317 7 G C -0.866 174.025 174.900 -0.015 0.000 1.277 7 G CA -0.465 44.625 45.100 -0.017 0.000 0.955 7 G HN 0.153 8.431 8.290 -0.020 0.000 0.484 8 R N 5.156 125.648 120.500 -0.012 0.000 3.266 8 R HA 0.078 4.412 4.340 -0.011 0.000 0.224 8 R C -0.896 175.398 176.300 -0.010 0.000 1.525 8 R CA -0.306 55.788 56.100 -0.011 0.000 1.364 8 R CB -1.069 29.225 30.300 -0.009 0.000 1.276 8 R HN 0.263 8.525 8.270 -0.012 0.000 0.660 9 V N 0.144 120.052 119.914 -0.011 0.000 2.443 9 V HA 0.316 4.431 4.120 -0.008 0.000 0.293 9 V C -0.195 175.893 176.094 -0.010 0.000 1.021 9 V CA -0.810 61.484 62.300 -0.010 0.000 0.848 9 V CB 1.748 33.565 31.823 -0.011 0.000 0.998 9 V HN -0.388 7.756 8.190 -0.012 0.039 0.424 10 E N 7.790 127.985 120.200 -0.008 0.000 2.330 10 E HA 0.091 4.435 4.350 -0.009 0.000 0.210 10 E C -0.901 175.694 176.600 -0.008 0.000 1.256 10 E CA -0.055 56.340 56.400 -0.008 0.000 1.346 10 E CB -0.958 28.738 29.700 -0.007 0.000 1.308 10 E HN 0.501 8.856 8.360 -0.007 0.000 0.441 11 T N -3.899 110.649 114.554 -0.009 0.000 2.778 11 T HA 0.154 4.498 4.350 -0.009 0.000 0.293 11 T C -1.505 173.187 174.700 -0.012 0.000 1.144 11 T CA -1.237 60.857 62.100 -0.010 0.000 1.010 11 T CB 1.406 70.269 68.868 -0.008 0.000 1.325 11 T HN -0.766 7.343 8.240 -0.010 0.125 0.515 12 Q N 0.219 120.011 119.800 -0.013 0.000 2.359 12 Q HA 0.381 4.710 4.340 -0.019 0.000 0.274 12 Q C -1.526 174.463 176.000 -0.017 0.000 1.074 12 Q CA -1.981 53.812 55.803 -0.017 0.000 0.810 12 Q CB 1.140 29.867 28.738 -0.018 0.000 1.342 12 Q HN 0.127 8.390 8.270 -0.011 0.000 0.427 13 P HA 0.088 4.498 4.420 -0.016 0.000 0.306 13 P C -0.648 176.637 177.300 -0.025 0.000 1.301 13 P CA -0.603 62.483 63.100 -0.022 0.000 0.744 13 P CB 0.607 32.289 31.700 -0.030 0.000 1.400 14 E N -1.034 119.151 120.200 -0.025 0.000 2.570 14 E HA -0.212 4.124 4.350 -0.022 0.000 0.263 14 E C -0.053 176.513 176.600 -0.056 0.000 1.390 14 E CA 0.636 57.016 56.400 -0.033 0.000 1.115 14 E CB 0.334 30.016 29.700 -0.030 0.000 0.970 14 E HN 0.144 8.491 8.360 -0.022 0.000 0.545 15 V N -2.923 116.942 119.914 -0.082 0.000 3.556 15 V HA 0.082 4.160 4.120 -0.070 0.000 0.287 15 V C -0.375 175.633 176.094 -0.143 0.000 1.422 15 V CA 0.668 62.914 62.300 -0.090 0.000 1.038 15 V CB 0.302 32.084 31.823 -0.069 0.000 0.850 15 V HN 0.050 8.186 8.190 -0.090 0.000 0.437 16 Q N 0.337 119.991 119.800 -0.244 0.000 2.907 16 Q HA 0.200 4.390 4.340 -0.251 0.000 0.262 16 Q C -1.955 173.827 176.000 -0.362 0.000 0.997 16 Q CA -0.989 54.577 55.803 -0.395 0.000 0.797 16 Q CB 0.355 28.638 28.738 -0.759 0.000 1.228 16 Q HN -0.224 7.908 8.270 -0.230 0.000 0.466 17 L N -0.017 121.112 121.223 -0.157 0.000 2.323 17 L HA 0.422 4.741 4.340 -0.034 0.000 0.265 17 L C -1.509 175.337 176.870 -0.041 0.000 1.012 17 L CA -4.281 50.515 54.840 -0.072 0.000 0.820 17 L CB 1.109 43.128 42.059 -0.067 0.000 1.334 17 L HN -0.211 7.941 8.230 -0.131 0.000 0.427 18 P HA 0.091 4.523 4.420 0.019 0.000 0.272 18 P C -0.710 176.586 177.300 -0.007 0.000 1.240 18 P CA -0.755 62.347 63.100 0.003 0.000 0.791 18 P CB 0.943 32.650 31.700 0.011 0.000 0.978 19 G N -1.717 107.094 108.800 0.018 0.000 2.552 19 G HA2 0.366 4.322 3.960 -0.008 0.000 0.318 19 G HA3 0.366 4.337 3.960 0.018 0.000 0.318 19 G C -2.569 172.345 174.900 0.023 0.000 1.240 19 G CA -2.309 42.798 45.100 0.012 0.000 1.002 19 G HN -0.529 7.784 8.290 0.040 0.000 0.493 20 P HA -0.082 4.334 4.420 -0.008 0.000 0.271 20 P C -1.366 175.956 177.300 0.037 0.000 1.220 20 P CA -0.248 62.857 63.100 0.008 0.000 0.768 20 P CB 1.067 32.765 31.700 -0.004 0.000 0.848 21 A N 3.783 126.627 122.820 0.040 0.000 2.476 21 A HA 0.040 4.459 4.320 0.113 -0.031 0.275 21 A C -1.153 176.476 177.584 0.074 0.000 1.133 21 A CA -1.816 50.267 52.037 0.077 0.000 0.797 21 A CB -0.604 18.422 19.000 0.043 0.000 1.081 21 A HN 0.007 8.162 8.150 0.008 0.000 0.510 22 P HA 0.042 4.490 4.420 0.048 0.000 0.282 22 P C -1.197 176.146 177.300 0.071 0.000 1.286 22 P CA -1.167 61.967 63.100 0.057 0.000 0.777 22 P CB 0.547 32.270 31.700 0.039 0.000 1.184 23 N N -5.622 113.109 118.700 0.053 0.000 2.699 23 N HA -0.439 4.328 4.740 0.046 0.000 0.256 23 N C -1.245 174.323 175.510 0.097 0.000 0.993 23 N CA 0.604 53.686 53.050 0.054 0.000 0.759 23 N CB -1.029 37.471 38.487 0.022 0.000 0.906 23 N HN 0.264 8.668 8.380 0.041 0.000 0.541 24 L N -1.425 119.865 121.223 0.111 0.000 2.312 24 L HA 0.154 4.761 4.340 0.228 -0.131 0.287 24 L C -0.498 176.455 176.870 0.138 0.000 1.091 24 L CA -0.130 54.803 54.840 0.155 0.000 0.846 24 L CB -0.125 42.007 42.059 0.122 0.000 1.219 24 L HN -0.259 8.025 8.230 0.086 -0.003 0.439 25 R N 6.318 126.912 120.500 0.157 0.000 2.832 25 R HA 0.426 4.849 4.340 0.138 0.000 0.271 25 R C -1.963 174.432 176.300 0.158 0.000 0.996 25 R CA -2.744 53.450 56.100 0.156 0.000 0.977 25 R CB 2.856 33.254 30.300 0.162 0.000 1.168 25 R HN 0.856 9.233 8.270 0.178 0.000 0.482 26 A N 0.173 123.091 122.820 0.164 0.000 2.465 26 A HA 0.570 4.976 4.320 -0.102 -0.147 0.292 26 A C -1.927 175.742 177.584 0.140 0.000 1.041 26 A CA -0.532 51.532 52.037 0.047 0.000 0.718 26 A CB 2.989 22.005 19.000 0.027 0.000 1.266 26 A HN 0.157 8.420 8.150 0.188 0.000 0.403 27 Y N -0.649 119.646 120.300 -0.008 0.000 2.504 27 Y HA 0.400 4.974 4.550 0.039 0.000 0.344 27 Y C -2.363 173.541 175.900 0.008 0.000 1.023 27 Y CA -2.165 55.943 58.100 0.014 0.000 1.020 27 Y CB 2.198 40.662 38.460 0.007 0.000 1.282 27 Y HN 0.404 8.324 8.280 -0.599 0.000 0.454 28 A N 2.739 125.640 122.820 0.135 0.000 2.457 28 A HA 0.050 4.372 4.320 0.004 0.000 0.298 28 A C -1.015 176.641 177.584 0.121 0.000 1.288 28 A CA -0.284 51.804 52.037 0.085 0.000 0.956 28 A CB -0.690 18.387 19.000 0.128 0.000 1.135 28 A HN 0.482 8.746 8.150 0.189 0.000 0.535 29 A N 3.018 125.871 122.820 0.055 0.000 2.066 29 A HA -0.084 4.354 4.320 0.197 0.000 0.218 29 A C -0.150 177.473 177.584 0.064 0.000 1.157 29 A CA 1.382 53.479 52.037 0.100 0.000 0.670 29 A CB 0.472 19.495 19.000 0.039 0.000 0.804 29 A HN 0.407 8.517 8.150 -0.065 0.000 0.453 30 S N -5.931 109.797 115.700 0.047 0.000 2.588 30 S HA 0.277 4.780 4.470 0.056 0.000 0.269 30 S C -1.986 172.654 174.600 0.068 0.000 1.157 30 S CA -1.419 56.809 58.200 0.048 0.000 0.824 30 S CB 1.182 64.395 63.200 0.022 0.000 1.126 30 S HN -0.842 7.450 8.310 0.036 0.040 0.464 31 P HA 0.090 4.776 4.420 0.133 -0.186 0.239 31 P C -1.113 176.248 177.300 0.102 0.000 1.184 31 P CA 1.575 64.738 63.100 0.105 0.000 0.760 31 P CB 0.513 32.270 31.700 0.094 0.000 0.884 32 T N -10.081 104.512 114.554 0.066 0.000 3.087 32 T HA 0.265 4.857 4.350 0.072 -0.199 0.283 32 T C -0.723 173.981 174.700 0.007 0.000 0.956 32 T CA -1.854 60.274 62.100 0.048 0.000 0.894 32 T CB 0.470 69.359 68.868 0.035 0.000 1.160 32 T HN -0.293 7.887 8.240 0.050 0.090 0.532 33 S N 0.830 116.531 115.700 0.001 0.000 2.651 33 S HA 0.735 5.356 4.470 -0.065 -0.190 0.279 33 S C -2.076 172.496 174.600 -0.046 0.000 1.148 33 S CA -1.586 56.587 58.200 -0.045 0.000 0.837 33 S CB 2.553 65.714 63.200 -0.064 0.000 1.138 33 S HN -0.708 7.485 8.310 0.025 0.132 0.478 34 I N 0.218 120.722 120.570 -0.111 0.000 2.680 34 I HA 0.108 4.190 4.170 -0.147 0.000 0.291 34 I C -2.133 173.786 176.117 -0.331 0.000 1.244 34 I CA 0.048 61.240 61.300 -0.181 0.000 1.042 34 I CB 4.811 42.738 38.000 -0.122 0.000 1.277 34 I HN 0.342 8.472 8.210 -0.133 0.000 0.423 35 T N 8.947 123.204 114.554 -0.495 0.000 2.795 35 T HA 0.458 4.714 4.350 -0.405 -0.149 0.282 35 T C -1.290 172.992 174.700 -0.698 0.000 0.980 35 T CA 0.007 61.739 62.100 -0.613 0.000 1.012 35 T CB 1.286 69.696 68.868 -0.763 0.000 0.936 35 T HN 0.451 8.376 8.240 -0.525 0.000 0.457 36 V N 7.820 127.510 119.914 -0.373 0.000 2.487 36 V HA 0.462 4.557 4.120 -0.232 -0.114 0.298 36 V C -1.411 174.671 176.094 -0.019 0.000 1.028 36 V CA -1.196 61.007 62.300 -0.163 0.000 0.860 36 V CB 2.075 33.874 31.823 -0.041 0.000 0.991 36 V HN 0.684 8.722 8.190 -0.252 0.000 0.427 37 T N 2.742 117.319 114.554 0.038 0.000 2.824 37 T HA 0.684 4.954 4.350 -0.356 -0.133 0.282 37 T C -1.154 173.608 174.700 0.104 0.000 0.993 37 T CA -2.236 59.824 62.100 -0.067 0.000 0.967 37 T CB 2.131 70.995 68.868 -0.006 0.000 0.960 37 T HN 0.280 8.564 8.240 0.075 0.000 0.441 38 W N 2.221 123.503 121.300 -0.029 0.000 3.032 38 W HA 0.952 5.840 4.660 -0.044 -0.255 0.341 38 W C -2.058 174.384 176.519 -0.129 0.000 1.202 38 W CA -2.355 54.950 57.345 -0.068 0.000 1.132 38 W CB 2.464 31.870 29.460 -0.090 0.000 1.465 38 W HN -0.123 7.590 8.180 -0.779 0.000 0.576 39 E N -1.534 118.735 120.200 0.114 0.000 2.299 39 E HA 0.359 4.499 4.350 -0.350 0.000 0.260 39 E C -1.131 175.499 176.600 0.050 0.000 0.944 39 E CA -2.424 53.926 56.400 -0.084 0.000 0.815 39 E CB 3.757 33.412 29.700 -0.075 0.000 1.252 39 E HN 0.281 8.771 8.360 0.216 0.000 0.418 40 T N 2.260 116.804 114.554 -0.017 0.000 2.856 40 T HA 0.145 4.690 4.350 0.325 0.000 0.292 40 T C -1.888 172.893 174.700 0.134 0.000 0.980 40 T CA -1.359 60.853 62.100 0.188 0.000 1.091 40 T CB 0.413 69.443 68.868 0.270 0.000 0.936 40 T HN 0.009 8.133 8.240 -0.194 0.000 0.503 41 P HA 0.023 4.490 4.420 0.078 0.000 0.271 41 P C 0.116 177.467 177.300 0.085 0.000 1.220 41 P CA -0.812 62.351 63.100 0.105 0.000 0.768 41 P CB 0.763 32.526 31.700 0.105 0.000 0.848 42 V N -3.138 116.810 119.914 0.056 0.000 2.867 42 V HA -0.098 4.052 4.120 0.050 0.000 0.260 42 V C -0.164 175.955 176.094 0.042 0.000 1.099 42 V CA 1.165 63.492 62.300 0.045 0.000 1.122 42 V CB 0.027 31.869 31.823 0.030 0.000 0.708 42 V HN 0.118 8.336 8.190 0.048 0.000 0.490 43 S N 0.443 116.168 115.700 0.041 0.000 2.451 43 S HA 0.133 4.619 4.470 0.027 0.000 0.301 43 S C -1.360 173.262 174.600 0.037 0.000 1.116 43 S CA 0.182 58.401 58.200 0.031 0.000 1.093 43 S CB 0.939 64.150 63.200 0.018 0.000 1.017 43 S HN -0.634 7.653 8.310 0.044 0.049 0.482 44 G N 2.465 111.284 108.800 0.032 0.000 2.358 44 G HA2 -0.145 3.828 3.960 0.023 0.000 0.301 44 G HA3 -0.145 3.846 3.960 0.052 0.000 0.301 44 G C -2.631 172.296 174.900 0.044 0.000 1.539 44 G CA -0.466 44.656 45.100 0.038 0.000 0.893 44 G HN -0.190 8.116 8.290 0.026 0.000 0.636 45 N N 0.695 119.432 118.700 0.061 0.000 2.419 45 N HA -0.003 4.777 4.740 0.065 0.000 0.264 45 N C 0.896 176.464 175.510 0.096 0.000 1.031 45 N CA -0.217 52.887 53.050 0.091 0.000 0.951 45 N CB 0.529 39.107 38.487 0.151 0.000 1.101 45 N HN 0.119 8.537 8.380 0.064 0.000 0.488 46 G N 5.967 114.809 108.800 0.070 0.000 2.591 46 G HA2 -0.375 3.611 3.960 0.044 0.000 0.298 46 G HA3 -0.375 3.613 3.960 0.046 0.000 0.298 46 G C -1.870 173.058 174.900 0.046 0.000 1.195 46 G CA 0.542 45.673 45.100 0.051 0.000 0.989 46 G HN 0.452 8.780 8.290 0.064 0.000 0.551 47 E N 0.835 121.055 120.200 0.032 0.000 2.343 47 E HA 0.174 4.550 4.350 0.043 0.000 0.270 47 E C -1.402 175.196 176.600 -0.005 0.000 0.895 47 E CA -1.744 54.672 56.400 0.026 0.000 0.767 47 E CB 2.157 31.871 29.700 0.024 0.000 1.248 47 E HN -0.098 8.276 8.360 0.024 0.000 0.440 48 I N 1.163 121.708 120.570 -0.042 0.000 2.436 48 I HA -0.107 4.014 4.170 -0.080 0.000 0.289 48 I C 0.653 176.679 176.117 -0.151 0.000 1.083 48 I CA -0.874 60.343 61.300 -0.138 0.000 1.372 48 I CB -1.084 36.703 38.000 -0.356 0.000 1.408 48 I HN 0.332 8.533 8.210 -0.014 0.000 0.516 49 Q N 6.643 126.390 119.800 -0.088 0.000 2.014 49 Q HA -0.277 4.034 4.340 -0.048 0.000 0.207 49 Q C 0.396 176.344 176.000 -0.086 0.000 0.993 49 Q CA 2.035 57.801 55.803 -0.061 0.000 0.850 49 Q CB 0.664 29.388 28.738 -0.023 0.000 0.916 49 Q HN 0.337 8.574 8.270 -0.055 0.000 0.417 50 N N -3.816 114.823 118.700 -0.101 0.000 2.396 50 N HA 0.145 4.839 4.740 -0.077 0.000 0.275 50 N C -2.323 173.144 175.510 -0.072 0.000 1.218 50 N CA 0.317 53.322 53.050 -0.075 0.000 0.812 50 N CB 4.027 42.502 38.487 -0.020 0.000 1.592 50 N HN -0.796 7.541 8.380 -0.072 0.000 0.480 51 Y N 0.109 120.502 120.300 0.155 0.000 2.341 51 Y HA 0.117 4.770 4.550 0.170 0.000 0.340 51 Y C -0.611 175.343 175.900 0.090 0.000 0.997 51 Y CA -0.387 57.817 58.100 0.173 0.000 1.149 51 Y CB 0.946 39.613 38.460 0.345 0.000 1.171 51 Y HN 0.878 9.290 8.280 0.221 0.000 0.494 52 K N 4.634 125.202 120.400 0.280 0.000 2.262 52 K HA 0.258 4.748 4.320 0.041 -0.146 0.282 52 K C -1.708 174.981 176.600 0.147 0.000 1.066 52 K CA -1.252 55.148 56.287 0.187 0.000 0.901 52 K CB 0.989 33.725 32.500 0.394 0.000 1.089 52 K HN 0.107 8.582 8.250 0.375 0.000 0.476 53 L N 8.211 129.431 121.223 -0.005 0.000 2.277 53 L HA 0.401 4.845 4.340 -0.027 -0.120 0.284 53 L C -1.778 175.189 176.870 0.162 0.000 1.028 53 L CA -1.033 53.805 54.840 -0.004 0.000 0.835 53 L CB 1.257 43.244 42.059 -0.120 0.000 1.215 53 L HN -0.253 7.931 8.230 -0.076 0.000 0.425 54 Y N 7.308 127.672 120.300 0.107 0.000 2.307 54 Y HA 0.125 4.929 4.550 0.216 -0.124 0.324 54 Y C -0.539 175.574 175.900 0.355 0.000 1.238 54 Y CA -1.289 56.923 58.100 0.187 0.000 1.280 54 Y CB 1.483 39.986 38.460 0.071 0.000 1.248 54 Y HN 0.366 9.011 8.280 0.608 0.000 0.508 55 Y N -4.943 115.447 120.300 0.151 0.000 2.436 55 Y HA 0.945 5.600 4.550 -0.255 -0.258 0.327 55 Y C -2.242 173.621 175.900 -0.062 0.000 1.138 55 Y CA -2.204 55.887 58.100 -0.015 0.000 1.042 55 Y CB 2.968 41.554 38.460 0.210 0.000 1.302 55 Y HN -0.422 7.954 8.280 0.160 0.000 0.439 56 M N -0.584 118.881 119.600 -0.223 0.000 2.682 56 M HA 0.443 4.800 4.480 -0.205 0.000 0.272 56 M C -2.759 173.553 176.300 0.021 0.000 1.232 56 M CA -0.534 54.678 55.300 -0.148 0.000 0.849 56 M CB 4.598 37.110 32.600 -0.146 0.000 1.695 56 M HN 0.143 8.239 8.290 -0.325 0.000 0.481 57 E N 0.910 121.139 120.200 0.048 0.000 2.227 57 E HA 0.123 4.435 4.350 -0.312 -0.150 0.282 57 E C -0.194 176.299 176.600 -0.178 0.000 1.015 57 E CA -1.507 54.814 56.400 -0.132 0.000 0.823 57 E CB 2.040 31.672 29.700 -0.113 0.000 1.081 57 E HN 0.166 8.538 8.360 0.019 0.000 0.396 58 K N 8.198 128.451 120.400 -0.245 0.000 2.319 58 K HA -0.276 3.966 4.320 -0.130 0.000 0.277 58 K C -0.007 176.514 176.600 -0.132 0.000 1.111 58 K CA 1.038 57.225 56.287 -0.167 0.000 1.093 58 K CB -0.934 31.464 32.500 -0.170 0.000 0.910 58 K HN -0.114 7.918 8.250 -0.364 0.000 0.452 59 G N 4.830 113.573 108.800 -0.095 0.000 2.245 59 G HA2 -0.127 3.798 3.960 -0.059 0.000 0.130 59 G HA3 -0.127 3.789 3.960 -0.074 0.000 0.130 59 G C -0.278 174.586 174.900 -0.059 0.000 1.040 59 G CA 0.082 45.140 45.100 -0.071 0.000 0.713 59 G HN -0.111 8.126 8.290 -0.089 0.000 0.488 60 T N 0.620 115.139 114.554 -0.058 0.000 2.980 60 T HA 0.039 4.366 4.350 -0.038 0.000 0.252 60 T C 0.431 175.106 174.700 -0.042 0.000 0.962 60 T CA -0.327 61.745 62.100 -0.046 0.000 0.932 60 T CB 1.094 69.934 68.868 -0.047 0.000 1.188 60 T HN -0.494 7.706 8.240 -0.065 0.000 0.500 61 D N -1.055 119.318 120.400 -0.045 0.000 2.882 61 D HA -0.374 4.243 4.640 -0.037 0.000 0.229 61 D C -0.997 175.283 176.300 -0.035 0.000 1.167 61 D CA 1.498 55.476 54.000 -0.037 0.000 0.759 61 D CB -1.347 39.435 40.800 -0.029 0.000 1.088 61 D HN 0.343 8.682 8.370 -0.052 0.000 0.425 62 K N -1.284 119.088 120.400 -0.046 0.000 2.842 62 K HA 0.158 4.456 4.320 -0.037 0.000 0.176 62 K C -0.972 175.581 176.600 -0.078 0.000 1.080 62 K CA -1.038 55.218 56.287 -0.052 0.000 0.954 62 K CB 0.140 32.609 32.500 -0.052 0.000 1.203 62 K HN -0.097 8.078 8.250 -0.055 0.042 0.611 63 E N 1.433 121.603 120.200 -0.049 0.000 2.418 63 E HA -0.201 4.090 4.350 -0.099 0.000 0.261 63 E C -0.198 176.354 176.600 -0.080 0.000 1.070 63 E CA 0.755 57.131 56.400 -0.040 0.000 0.931 63 E CB 0.450 30.195 29.700 0.075 0.000 0.954 63 E HN 0.067 8.412 8.360 -0.025 0.000 0.439 64 Q N 1.789 121.480 119.800 -0.181 0.000 2.962 64 Q HA 0.297 4.525 4.340 -0.188 0.000 0.282 64 Q C -2.254 173.532 176.000 -0.356 0.000 1.058 64 Q CA -1.357 54.285 55.803 -0.268 0.000 0.854 64 Q CB 4.421 32.864 28.738 -0.491 0.000 1.441 64 Q HN 0.177 8.332 8.270 -0.192 0.000 0.497 65 D N -2.648 117.546 120.400 -0.343 0.000 2.927 65 D HA 0.088 4.272 4.640 -0.759 0.000 0.219 65 D C -1.928 174.236 176.300 -0.227 0.000 1.248 65 D CA -1.087 52.572 54.000 -0.569 0.000 0.861 65 D CB 2.543 42.844 40.800 -0.831 0.000 1.677 65 D HN -0.041 8.212 8.370 -0.195 0.000 0.511 66 V N -3.146 116.643 119.914 -0.208 0.000 2.656 66 V HA 0.454 4.495 4.120 -0.131 0.000 0.307 66 V C -1.594 174.374 176.094 -0.211 0.000 1.051 66 V CA -2.571 59.618 62.300 -0.186 0.000 0.893 66 V CB 3.123 34.783 31.823 -0.271 0.000 0.999 66 V HN -0.179 7.858 8.190 -0.254 0.000 0.426 67 D N 5.358 125.665 120.400 -0.155 0.000 2.371 67 D HA 0.068 4.649 4.640 -0.099 0.000 0.256 67 D C -0.485 175.770 176.300 -0.075 0.000 1.193 67 D CA 1.386 55.325 54.000 -0.101 0.000 0.881 67 D CB 0.298 41.056 40.800 -0.070 0.000 1.143 67 D HN 0.188 8.481 8.370 -0.128 0.000 0.473 68 V N 4.529 124.449 119.914 0.009 0.000 2.808 68 V HA 0.251 4.432 4.120 0.102 0.000 0.308 68 V C -1.503 174.729 176.094 0.229 0.000 1.099 68 V CA -0.553 61.817 62.300 0.117 0.000 0.920 68 V CB 4.273 36.187 31.823 0.152 0.000 1.014 68 V HN -0.090 8.120 8.190 0.034 0.000 0.425 69 S N 4.718 120.535 115.700 0.195 0.000 2.751 69 S HA 0.151 4.771 4.470 0.251 0.000 0.247 69 S C -0.832 173.840 174.600 0.120 0.000 1.103 69 S CA -0.245 58.061 58.200 0.176 0.000 1.090 69 S CB -0.341 62.905 63.200 0.077 0.000 0.928 69 S HN 0.485 8.893 8.310 0.163 0.000 0.502 70 S N 1.657 117.434 115.700 0.128 0.000 2.651 70 S HA 0.249 4.551 4.470 -0.279 0.000 0.279 70 S C -1.262 173.112 174.600 -0.376 0.000 1.148 70 S CA -0.991 57.121 58.200 -0.147 0.000 0.837 70 S CB 1.679 64.823 63.200 -0.095 0.000 1.138 70 S HN -0.845 7.572 8.310 0.279 0.061 0.478 71 H N -1.207 117.623 119.070 -0.401 0.000 2.537 71 H HA 0.200 3.852 4.556 -1.508 0.000 0.295 71 H C -1.067 173.655 175.328 -1.011 0.000 1.054 71 H CA -0.401 55.106 56.048 -0.902 0.000 1.156 71 H CB -0.169 29.286 29.762 -0.512 0.000 1.468 71 H HN 0.238 8.243 8.280 -0.458 0.000 0.551 72 S N -1.780 113.489 115.700 -0.719 0.000 2.590 72 S HA 0.428 4.761 4.470 -0.593 -0.219 0.286 72 S C -1.692 172.784 174.600 -0.205 0.000 1.147 72 S CA -0.180 57.739 58.200 -0.469 0.000 0.963 72 S CB 2.050 65.100 63.200 -0.251 0.000 1.124 72 S HN -0.868 6.996 8.310 -0.570 0.104 0.458 73 Y N 6.047 126.206 120.300 -0.235 0.000 2.524 73 Y HA 0.257 4.749 4.550 -0.098 0.000 0.347 73 Y C -2.246 173.577 175.900 -0.129 0.000 1.005 73 Y CA -0.224 57.822 58.100 -0.090 0.000 1.025 73 Y CB 4.419 42.927 38.460 0.081 0.000 1.275 73 Y HN 0.321 8.552 8.280 -0.082 0.000 0.460 74 T N 6.423 120.573 114.554 -0.674 0.000 2.792 74 T HA 0.508 4.870 4.350 -0.289 -0.185 0.280 74 T C -1.211 173.221 174.700 -0.448 0.000 0.990 74 T CA -0.486 61.345 62.100 -0.448 0.000 0.960 74 T CB 1.447 70.096 68.868 -0.366 0.000 0.939 74 T HN 0.206 7.713 8.240 -1.223 0.000 0.439 75 I N 6.820 127.285 120.570 -0.175 0.000 2.306 75 I HA 0.040 4.176 4.170 -0.056 0.000 0.288 75 I C -0.979 175.062 176.117 -0.127 0.000 1.036 75 I CA -0.817 60.421 61.300 -0.104 0.000 1.221 75 I CB 0.242 38.182 38.000 -0.101 0.000 1.385 75 I HN 0.874 8.977 8.210 -0.179 0.000 0.472 76 N N 9.173 127.802 118.700 -0.118 0.000 2.476 76 N HA -0.008 4.797 4.740 -0.080 -0.113 0.287 76 N C 0.440 175.918 175.510 -0.055 0.000 1.262 76 N CA -0.032 52.968 53.050 -0.083 0.000 0.980 76 N CB 1.189 39.629 38.487 -0.078 0.000 1.163 76 N HN 0.412 8.717 8.380 -0.124 0.000 0.592 77 G N -1.015 107.768 108.800 -0.028 0.000 2.326 77 G HA2 -0.420 3.546 3.960 0.010 0.000 0.286 77 G HA3 -0.420 3.544 3.960 0.008 0.000 0.286 77 G C -1.664 173.235 174.900 -0.002 0.000 1.096 77 G CA 0.381 45.481 45.100 -0.001 0.000 1.003 77 G HN 0.249 8.523 8.290 -0.026 0.000 0.503 78 L N -3.038 118.177 121.223 -0.013 0.000 2.309 78 L HA 0.269 4.602 4.340 -0.012 0.000 0.261 78 L C -0.026 176.912 176.870 0.114 0.000 1.021 78 L CA -1.994 52.833 54.840 -0.023 0.000 0.823 78 L CB 2.319 44.235 42.059 -0.239 0.000 1.366 78 L HN -0.275 7.860 8.230 -0.004 0.093 0.423 79 K N 0.673 121.230 120.400 0.262 0.000 2.149 79 K HA 0.036 4.456 4.320 0.167 0.000 0.245 79 K C -0.717 176.026 176.600 0.238 0.000 1.024 79 K CA -0.314 56.117 56.287 0.240 0.000 0.899 79 K CB 0.578 33.228 32.500 0.249 0.000 1.038 79 K HN 0.043 8.544 8.250 0.418 0.000 0.496 80 K N -0.980 119.534 120.400 0.190 0.000 2.213 80 K HA 0.405 5.050 4.320 0.200 -0.206 0.270 80 K C 0.383 177.149 176.600 0.276 0.000 1.002 80 K CA -0.850 55.557 56.287 0.199 0.000 0.868 80 K CB 0.468 33.055 32.500 0.145 0.000 1.093 80 K HN 0.335 8.683 8.250 0.162 0.000 0.454 81 Y N 2.852 123.210 120.300 0.098 0.000 4.366 81 Y HA -0.427 4.408 4.550 0.075 -0.240 0.236 81 Y C -1.781 174.148 175.900 0.049 0.000 1.142 81 Y CA 1.209 59.351 58.100 0.070 0.000 2.024 81 Y CB -2.023 36.465 38.460 0.046 0.000 1.621 81 Y HN 0.439 8.884 8.280 0.275 0.000 0.694 82 T N 0.979 115.553 114.554 0.035 0.000 2.859 82 T HA 0.193 4.421 4.350 -0.204 0.000 0.281 82 T C -1.527 173.018 174.700 -0.259 0.000 1.005 82 T CA -0.834 61.180 62.100 -0.142 0.000 1.025 82 T CB 2.122 70.921 68.868 -0.116 0.000 0.977 82 T HN -0.175 8.136 8.240 0.170 0.032 0.458 83 E N 4.466 124.418 120.200 -0.414 0.000 2.349 83 E HA 0.187 4.567 4.350 -0.124 -0.105 0.265 83 E C -0.944 175.284 176.600 -0.621 0.000 1.064 83 E CA -0.182 56.022 56.400 -0.326 0.000 0.886 83 E CB 1.595 31.155 29.700 -0.233 0.000 1.036 83 E HN 0.436 8.558 8.360 -0.396 0.000 0.413 84 Y N 1.716 121.983 120.300 -0.055 0.000 2.399 84 Y HA 0.322 4.892 4.550 -0.223 -0.154 0.327 84 Y C -0.742 174.869 175.900 -0.481 0.000 1.111 84 Y CA -0.846 57.112 58.100 -0.237 0.000 1.047 84 Y CB 3.892 42.249 38.460 -0.170 0.000 1.259 84 Y HN 0.091 8.410 8.280 0.065 0.000 0.434 85 S N 1.080 116.556 115.700 -0.374 0.000 2.601 85 S HA 0.205 4.724 4.470 -0.144 -0.135 0.271 85 S C -1.925 172.283 174.600 -0.653 0.000 1.305 85 S CA -0.841 57.162 58.200 -0.328 0.000 1.022 85 S CB 1.027 64.134 63.200 -0.155 0.000 0.940 85 S HN 0.577 8.638 8.310 -0.262 0.092 0.525 86 F N -0.791 119.231 119.950 0.120 0.000 2.596 86 F HA 0.478 5.300 4.527 0.173 -0.191 0.311 86 F C -1.570 174.264 175.800 0.056 0.000 1.116 86 F CA -1.366 56.709 58.000 0.125 0.000 0.957 86 F CB 4.557 43.635 39.000 0.130 0.000 1.250 86 F HN 0.021 8.383 8.300 0.111 0.005 0.444 87 R N -0.385 120.245 120.500 0.216 0.000 2.566 87 R HA 0.390 4.746 4.340 0.027 0.000 0.271 87 R C -2.500 173.777 176.300 -0.038 0.000 1.071 87 R CA -0.575 55.543 56.100 0.031 0.000 0.915 87 R CB 3.617 33.867 30.300 -0.083 0.000 1.228 87 R HN 0.112 8.567 8.270 0.308 0.000 0.449 88 V N 3.322 123.139 119.914 -0.161 0.000 2.532 88 V HA 0.805 4.945 4.120 -0.262 -0.177 0.295 88 V C -1.562 174.438 176.094 -0.157 0.000 1.041 88 V CA -1.377 60.748 62.300 -0.290 0.000 0.926 88 V CB 2.390 33.822 31.823 -0.652 0.000 0.992 88 V HN 0.434 8.542 8.190 -0.136 0.000 0.457 89 V N 3.837 123.734 119.914 -0.028 0.000 2.760 89 V HA 0.272 4.345 4.120 -0.078 0.000 0.309 89 V C -2.071 174.089 176.094 0.109 0.000 1.077 89 V CA -1.491 60.809 62.300 0.000 0.000 0.910 89 V CB 4.073 35.895 31.823 -0.002 0.000 1.008 89 V HN 0.100 8.309 8.190 0.031 0.000 0.424 90 A N 6.391 129.212 122.820 0.002 0.000 2.276 90 A HA 0.245 4.639 4.320 0.123 0.000 0.300 90 A C -1.869 175.641 177.584 -0.123 0.000 1.235 90 A CA -1.161 50.893 52.037 0.029 0.000 0.867 90 A CB 1.528 20.557 19.000 0.048 0.000 1.137 90 A HN 0.864 8.975 8.150 -0.064 0.000 0.527 91 Y N 4.343 124.634 120.300 -0.015 0.000 2.356 91 Y HA 0.122 4.682 4.550 0.016 0.000 0.334 91 Y C -1.992 173.890 175.900 -0.030 0.000 0.958 91 Y CA -1.016 57.080 58.100 -0.006 0.000 1.196 91 Y CB 1.193 39.654 38.460 0.003 0.000 1.137 91 Y HN -0.336 8.044 8.280 0.167 0.000 0.485 92 N N 3.531 122.286 118.700 0.093 0.000 2.577 92 N HA 0.296 5.057 4.740 0.035 0.000 0.285 92 N C 0.163 175.693 175.510 0.033 0.000 1.309 92 N CA -2.041 51.041 53.050 0.053 0.000 0.798 92 N CB 2.907 41.430 38.487 0.060 0.000 1.463 92 N HN -0.638 7.776 8.380 0.057 0.000 0.518 93 K N -0.888 119.480 120.400 -0.053 0.000 2.107 93 K HA -0.379 3.906 4.320 -0.058 0.000 0.211 93 K C 0.854 177.386 176.600 -0.114 0.000 1.049 93 K CA 2.729 58.944 56.287 -0.120 0.000 0.927 93 K CB -0.668 31.693 32.500 -0.230 0.000 0.714 93 K HN 0.408 8.619 8.250 -0.064 0.000 0.452 94 H N -0.716 118.361 119.070 0.012 0.000 2.253 94 H HA -0.163 4.406 4.556 0.006 -0.009 0.299 94 H C 0.493 175.824 175.328 0.006 0.000 1.064 94 H CA 2.026 58.076 56.048 0.004 0.000 1.264 94 H CB 0.670 30.428 29.762 -0.007 0.000 1.371 94 H HN -0.454 7.698 8.280 -0.200 0.008 0.493 95 G N -4.416 104.466 108.800 0.136 0.000 2.316 95 G HA2 0.037 4.045 3.960 0.080 0.000 0.296 95 G HA3 0.037 4.187 3.960 0.046 -0.163 0.296 95 G C -3.232 171.627 174.900 -0.068 0.000 1.399 95 G CA -0.495 44.636 45.100 0.051 0.000 0.833 95 G HN -0.332 8.414 8.290 0.163 -0.358 0.565 96 P HA 0.128 4.342 4.420 -0.710 -0.221 0.269 96 P C -0.389 176.752 177.300 -0.264 0.000 1.263 96 P CA -0.567 62.237 63.100 -0.492 0.000 0.813 96 P CB -0.063 31.249 31.700 -0.647 0.000 0.868 97 G N 4.481 113.154 108.800 -0.211 0.000 2.516 97 G HA2 0.032 3.929 3.960 -0.105 0.000 0.276 97 G HA3 0.032 4.106 3.960 -0.099 -0.173 0.276 97 G C -0.069 174.752 174.900 -0.132 0.000 1.390 97 G CA -0.789 44.233 45.100 -0.130 0.000 1.050 97 G HN -0.536 7.618 8.290 -0.227 0.000 0.519 98 V N -3.780 116.079 119.914 -0.092 0.000 3.393 98 V HA -0.289 3.781 4.120 -0.084 0.000 0.296 98 V C -0.924 175.107 176.094 -0.106 0.000 1.204 98 V CA 0.050 62.298 62.300 -0.085 0.000 1.323 98 V CB 0.056 31.844 31.823 -0.058 0.000 1.017 98 V HN 0.029 8.174 8.190 -0.075 0.000 0.511 99 S N 0.439 116.074 115.700 -0.107 0.000 2.502 99 S HA 0.387 4.773 4.470 -0.141 0.000 0.304 99 S C 0.357 174.898 174.600 -0.100 0.000 1.097 99 S CA -1.544 56.577 58.200 -0.132 0.000 1.045 99 S CB 1.858 64.949 63.200 -0.181 0.000 1.019 99 S HN -0.246 8.008 8.310 -0.093 0.000 0.481 100 T N 6.785 121.283 114.554 -0.094 0.000 2.791 100 T HA 0.114 4.439 4.350 -0.043 0.000 0.323 100 T C -1.007 173.661 174.700 -0.053 0.000 1.082 100 T CA -0.998 61.066 62.100 -0.060 0.000 1.084 100 T CB -0.423 68.413 68.868 -0.053 0.000 0.992 100 T HN -0.220 7.953 8.240 -0.111 0.000 0.547 101 P HA 0.014 4.418 4.420 -0.027 0.000 0.271 101 P C -0.695 176.606 177.300 0.002 0.000 1.216 101 P CA -0.454 62.637 63.100 -0.014 0.000 0.771 101 P CB 0.221 31.921 31.700 0.000 0.000 0.864 102 D N 0.063 120.460 120.400 -0.005 0.000 2.571 102 D HA -0.273 4.497 4.640 0.017 -0.120 0.231 102 D C -0.330 176.003 176.300 0.055 0.000 1.133 102 D CA 0.595 54.603 54.000 0.013 0.000 0.862 102 D CB 0.107 40.901 40.800 -0.010 0.000 1.179 102 D HN 0.113 8.472 8.370 -0.019 0.000 0.474 103 V N 2.109 122.091 119.914 0.113 0.000 2.276 103 V HA -0.000 4.193 4.120 0.123 0.000 0.268 103 V C -1.655 174.571 176.094 0.221 0.000 1.032 103 V CA -1.062 61.342 62.300 0.173 0.000 0.810 103 V CB 0.832 32.793 31.823 0.231 0.000 1.060 103 V HN 0.074 8.309 8.190 0.127 0.031 0.446 104 A N 7.161 130.053 122.820 0.121 0.000 2.363 104 A HA 0.082 4.573 4.320 0.075 -0.126 0.270 104 A C -1.284 176.388 177.584 0.147 0.000 1.121 104 A CA -0.602 51.491 52.037 0.094 0.000 0.800 104 A CB 1.024 20.032 19.000 0.013 0.000 1.052 104 A HN 0.091 8.291 8.150 0.083 0.000 0.493 105 V N 2.750 122.784 119.914 0.199 0.000 2.851 105 V HA 0.162 4.358 4.120 0.128 0.000 0.307 105 V C -1.879 174.317 176.094 0.170 0.000 1.129 105 V CA -0.521 61.896 62.300 0.196 0.000 0.932 105 V CB 4.773 36.755 31.823 0.265 0.000 1.024 105 V HN 0.174 8.490 8.190 0.210 0.000 0.426 106 R N 7.540 128.087 120.500 0.079 0.000 2.349 106 R HA 0.255 4.783 4.340 0.001 -0.188 0.299 106 R C -0.131 176.229 176.300 0.100 0.000 1.027 106 R CA -0.937 55.171 56.100 0.013 0.000 0.958 106 R CB 1.355 31.566 30.300 -0.148 0.000 1.047 106 R HN 0.289 8.597 8.270 0.063 0.000 0.468 107 T N 1.459 116.103 114.554 0.149 0.000 2.788 107 T HA 0.066 4.524 4.350 0.180 0.000 0.287 107 T C 0.165 174.978 174.700 0.188 0.000 1.007 107 T CA -0.547 61.667 62.100 0.189 0.000 1.005 107 T CB 1.255 70.267 68.868 0.240 0.000 1.012 107 T HN 0.036 8.252 8.240 0.139 0.107 0.530 108 L N -0.927 120.401 121.223 0.175 0.000 2.461 108 L HA 0.016 4.474 4.340 0.197 0.000 0.272 108 L C -0.127 176.866 176.870 0.206 0.000 1.197 108 L CA 0.210 55.157 54.840 0.178 0.000 0.836 108 L CB -0.086 42.047 42.059 0.123 0.000 1.105 108 L HN 0.121 8.442 8.230 0.152 0.000 0.477 109 S N 0.773 116.592 115.700 0.199 0.000 2.438 109 S HA 0.008 4.577 4.470 0.165 0.000 0.293 109 S C -0.159 174.465 174.600 0.040 0.000 1.141 109 S CA -0.942 57.325 58.200 0.112 0.000 1.080 109 S CB 0.650 63.797 63.200 -0.089 0.000 0.978 109 S HN 0.142 8.566 8.310 0.190 0.000 0.479 110 D N 6.445 126.869 120.400 0.041 0.000 2.183 110 D HA -0.130 4.527 4.640 0.029 0.000 0.203 110 D C 1.720 178.018 176.300 -0.004 0.000 0.969 110 D CA 2.176 56.191 54.000 0.024 0.000 0.842 110 D CB 0.380 41.199 40.800 0.032 0.000 0.957 110 D HN 0.565 8.972 8.370 0.062 0.000 0.484 111 S N -0.556 115.127 115.700 -0.029 0.000 2.378 111 S HA -0.229 4.223 4.470 -0.030 0.000 0.229 111 S C 0.665 175.239 174.600 -0.043 0.000 1.052 111 S CA 1.765 59.937 58.200 -0.047 0.000 1.084 111 S CB 0.497 63.642 63.200 -0.092 0.000 0.950 111 S HN -0.134 8.137 8.310 -0.032 0.019 0.440 112 G N -1.501 107.268 108.800 -0.053 0.000 2.328 112 G HA2 0.074 4.023 3.960 -0.019 0.000 0.295 112 G HA3 0.074 4.012 3.960 -0.037 0.000 0.295 112 G C -3.089 171.791 174.900 -0.033 0.000 1.413 112 G CA -0.058 45.021 45.100 -0.035 0.000 0.817 112 G HN -0.897 7.349 8.290 -0.073 0.000 0.546 113 P HA -0.022 4.405 4.420 0.012 0.000 0.239 113 P C -0.570 176.726 177.300 -0.006 0.000 1.184 113 P CA 0.010 63.110 63.100 -0.000 0.000 0.760 113 P CB 0.202 31.905 31.700 0.006 0.000 0.884 114 S N 0.268 115.950 115.700 -0.030 0.000 3.631 114 S HA -0.222 4.236 4.470 -0.020 0.000 0.431 114 S C 0.063 174.656 174.600 -0.012 0.000 1.132 114 S CA 0.870 59.050 58.200 -0.033 0.000 1.188 114 S CB 0.258 63.416 63.200 -0.069 0.000 0.805 114 S HN -0.285 7.888 8.310 -0.041 0.112 0.526 115 S N 2.164 117.870 115.700 0.010 0.000 2.552 115 S HA -0.121 4.377 4.470 0.046 0.000 0.289 115 S C 0.804 175.431 174.600 0.045 0.000 1.304 115 S CA 0.961 59.181 58.200 0.032 0.000 1.063 115 S CB 0.734 63.951 63.200 0.027 0.000 0.848 115 S HN -0.214 8.100 8.310 0.006 0.000 0.499 116 G N 0.000 108.848 108.800 0.081 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 4.060 3.960 0.166 0.000 0.244 116 G CA 0.000 45.163 45.100 0.105 0.000 0.502 116 G HN 0.000 8.344 8.290 0.089 0.000 0.925