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 2edh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRTS AMLTVRALPI KFTEGLRNEE ATEGATAVLR CELSKMAPVE DATA SEQUENCE WWKGHETLRD GDRHSLRQDG ARCELQIRGL VAEDAGEYLC MCGKERTSAM DATA SEQUENCE LTVRAMPSGP SSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 2.646 118.347 115.700 0.000 0.000 2.279 2 S HA 0.237 4.707 4.470 0.000 0.000 0.176 2 S C -1.394 173.207 174.600 0.001 0.000 1.554 2 S CA 0.133 58.333 58.200 0.000 0.000 1.242 2 S CB 0.626 63.826 63.200 0.000 0.000 1.163 2 S HN -0.025 8.285 8.310 0.000 0.000 0.449 3 S N 2.965 118.665 115.700 0.001 0.000 2.423 3 S HA 0.090 4.560 4.470 0.001 0.000 0.213 3 S C 0.030 174.630 174.600 0.001 0.000 1.131 3 S CA 0.088 58.288 58.200 0.001 0.000 1.155 3 S CB 0.976 64.176 63.200 0.001 0.000 1.202 3 S HN -0.134 8.176 8.310 0.001 0.000 0.441 4 G N 2.669 111.470 108.800 0.001 0.000 2.365 4 G HA2 0.093 4.054 3.960 0.001 0.000 0.293 4 G HA3 0.093 4.054 3.960 0.001 0.000 0.293 4 G C -0.130 174.771 174.900 0.001 0.000 1.128 4 G CA -0.694 44.407 45.100 0.001 0.000 0.971 4 G HN 0.066 8.357 8.290 0.001 0.000 0.422 5 S N 3.554 119.254 115.700 0.001 0.000 2.422 5 S HA 0.083 4.553 4.470 0.001 0.000 0.283 5 S C 0.227 174.827 174.600 0.001 0.000 1.163 5 S CA 0.384 58.585 58.200 0.001 0.000 1.054 5 S CB 0.476 63.676 63.200 0.001 0.000 0.967 5 S HN 0.153 8.463 8.310 0.001 0.000 0.499 6 S N 5.865 121.566 115.700 0.001 0.000 2.456 6 S HA 0.004 4.475 4.470 0.001 0.000 0.224 6 S C 1.209 175.810 174.600 0.001 0.000 1.035 6 S CA 0.593 58.794 58.200 0.001 0.000 0.940 6 S CB 0.425 63.626 63.200 0.002 0.000 0.799 6 S HN 0.706 9.017 8.310 0.001 0.000 0.508 7 G N 1.673 110.474 108.800 0.001 0.000 2.659 7 G HA2 -0.362 3.598 3.960 0.001 0.000 0.212 7 G HA3 -0.362 3.599 3.960 0.001 0.000 0.212 7 G C -0.478 174.423 174.900 0.001 0.000 1.226 7 G CA -0.314 44.786 45.100 0.001 0.000 0.739 7 G HN 0.170 8.461 8.290 0.001 0.000 0.528 8 R N 4.266 124.767 120.500 0.001 0.000 2.483 8 R HA -0.145 4.196 4.340 0.001 0.000 0.329 8 R C -0.805 175.496 176.300 0.001 0.000 0.961 8 R CA 0.415 56.516 56.100 0.002 0.000 1.041 8 R CB 0.270 30.571 30.300 0.002 0.000 0.930 8 R HN -0.100 8.099 8.270 0.002 0.072 0.413 9 T N 0.712 115.267 114.554 0.001 0.000 2.823 9 T HA 0.248 4.599 4.350 0.001 0.000 0.279 9 T C -0.473 174.228 174.700 0.001 0.000 0.998 9 T CA -0.594 61.506 62.100 0.001 0.000 0.994 9 T CB 1.428 70.296 68.868 0.001 0.000 0.960 9 T HN -0.039 8.202 8.240 0.001 0.000 0.448 10 S N 3.148 118.848 115.700 0.000 0.000 2.277 10 S HA 0.030 4.500 4.470 0.000 0.000 0.230 10 S C -1.260 173.340 174.600 -0.000 0.000 0.893 10 S CA 0.593 58.793 58.200 0.000 0.000 1.044 10 S CB 0.277 63.477 63.200 0.000 0.000 1.252 10 S HN 0.151 8.461 8.310 0.000 0.000 0.393 11 A N 6.891 129.711 122.820 -0.001 0.000 2.290 11 A HA 0.481 4.801 4.320 -0.001 0.000 0.310 11 A C -0.781 176.802 177.584 -0.002 0.000 1.202 11 A CA -0.463 51.573 52.037 -0.001 0.000 0.837 11 A CB 0.430 19.430 19.000 -0.001 0.000 1.139 11 A HN 0.145 8.295 8.150 -0.001 0.000 0.509 12 M N -0.996 118.602 119.600 -0.002 0.000 2.183 12 M HA 0.291 4.770 4.480 -0.003 0.000 0.277 12 M C -0.908 175.390 176.300 -0.004 0.000 0.995 12 M CA -0.249 55.049 55.300 -0.003 0.000 0.969 12 M CB 0.579 33.177 32.600 -0.004 0.000 1.659 12 M HN 0.106 8.395 8.290 -0.002 0.000 0.462 13 L N 6.078 127.299 121.223 -0.004 0.000 2.490 13 L HA 0.065 4.402 4.340 -0.004 0.000 0.274 13 L C 0.530 177.397 176.870 -0.006 0.000 1.201 13 L CA 0.010 54.847 54.840 -0.004 0.000 0.869 13 L CB 0.886 42.943 42.059 -0.004 0.000 1.123 13 L HN 0.240 8.468 8.230 -0.003 0.000 0.484 14 T N 4.520 119.070 114.554 -0.006 0.000 2.738 14 T HA 0.168 4.512 4.350 -0.010 0.000 0.298 14 T C -0.275 174.420 174.700 -0.008 0.000 0.962 14 T CA -0.462 61.633 62.100 -0.008 0.000 0.972 14 T CB -0.763 68.100 68.868 -0.008 0.000 0.928 14 T HN -0.103 8.134 8.240 -0.005 0.000 0.474 15 V N 0.924 120.832 119.914 -0.010 0.000 2.973 15 V HA 0.426 4.542 4.120 -0.008 0.000 0.314 15 V C -0.773 175.314 176.094 -0.011 0.000 1.066 15 V CA -1.171 61.124 62.300 -0.009 0.000 1.021 15 V CB 1.015 32.833 31.823 -0.009 0.000 1.076 15 V HN -0.060 8.123 8.190 -0.011 0.000 0.462 16 R N 1.015 121.510 120.500 -0.010 0.000 2.989 16 R HA 0.283 4.615 4.340 -0.014 0.000 0.340 16 R C -1.220 175.073 176.300 -0.010 0.000 1.205 16 R CA -0.423 55.670 56.100 -0.011 0.000 1.235 16 R CB -0.291 30.004 30.300 -0.009 0.000 1.394 16 R HN 0.161 8.426 8.270 -0.008 0.000 0.598 17 A N -0.307 122.506 122.820 -0.011 0.000 2.486 17 A HA 0.427 4.742 4.320 -0.009 0.000 0.289 17 A C -1.594 175.983 177.584 -0.012 0.000 1.176 17 A CA -0.616 51.415 52.037 -0.010 0.000 0.757 17 A CB 1.414 20.409 19.000 -0.008 0.000 1.337 17 A HN -0.041 8.101 8.150 -0.012 0.000 0.423 18 L N -2.595 118.621 121.223 -0.010 0.000 0.587 18 L HA -0.246 4.089 4.340 -0.009 0.000 0.356 18 L C -1.801 175.061 176.870 -0.014 0.000 0.984 18 L CA -0.194 54.640 54.840 -0.011 0.000 1.223 18 L CB -0.561 41.492 42.059 -0.011 0.000 0.012 18 L HN 0.137 8.362 8.230 -0.008 0.000 0.092 19 P HA 0.091 4.501 4.420 -0.016 0.000 0.274 19 P C -1.305 175.980 177.300 -0.025 0.000 1.260 19 P CA -0.528 62.563 63.100 -0.015 0.000 0.793 19 P CB 0.552 32.247 31.700 -0.008 0.000 1.048 20 I N 0.060 120.609 120.570 -0.035 0.000 2.465 20 I HA 0.186 4.318 4.170 -0.062 0.000 0.291 20 I C -0.974 175.104 176.117 -0.064 0.000 1.014 20 I CA -0.778 60.483 61.300 -0.065 0.000 1.093 20 I CB 1.560 39.502 38.000 -0.096 0.000 1.267 20 I HN 0.173 8.367 8.210 -0.027 0.000 0.431 21 K N 2.760 123.118 120.400 -0.070 0.000 2.307 21 K HA 0.354 4.703 4.320 0.049 0.000 0.237 21 K C -1.779 174.765 176.600 -0.093 0.000 1.074 21 K CA -1.677 54.604 56.287 -0.011 0.000 0.878 21 K CB 3.144 35.664 32.500 0.034 0.000 1.306 21 K HN 0.180 8.384 8.250 -0.077 0.000 0.482 22 F N -2.196 117.741 119.950 -0.022 0.000 2.420 22 F HA 0.143 4.656 4.527 -0.022 0.000 0.342 22 F C 1.121 176.913 175.800 -0.014 0.000 1.113 22 F CA -0.200 57.787 58.000 -0.022 0.000 1.059 22 F CB 1.484 40.466 39.000 -0.030 0.000 1.128 22 F HN 0.215 8.696 8.300 0.302 0.000 0.475 23 T N 1.374 115.999 114.554 0.118 0.000 3.039 23 T HA 0.010 4.402 4.350 0.069 0.000 0.250 23 T C 1.068 175.826 174.700 0.098 0.000 1.052 23 T CA 0.301 62.448 62.100 0.078 0.000 1.125 23 T CB 1.326 70.210 68.868 0.027 0.000 0.908 23 T HN 0.175 8.448 8.240 0.055 0.000 0.473 24 E N 2.486 122.771 120.200 0.142 0.000 3.132 24 E HA 0.235 4.636 4.350 0.086 0.000 0.241 24 E C -0.705 175.986 176.600 0.151 0.000 1.196 24 E CA -0.815 55.655 56.400 0.117 0.000 0.869 24 E CB 1.623 31.375 29.700 0.086 0.000 1.387 24 E HN -0.607 7.866 8.360 0.187 0.000 0.393 25 G N 0.120 108.984 108.800 0.107 0.000 2.630 25 G HA2 -0.060 3.880 3.960 -0.033 0.000 0.236 25 G HA3 -0.060 3.855 3.960 -0.076 0.000 0.236 25 G C 0.069 174.971 174.900 0.004 0.000 1.248 25 G CA -0.389 44.710 45.100 -0.002 0.000 0.844 25 G HN 0.062 8.407 8.290 0.091 0.000 0.588 26 L N 1.079 122.280 121.223 -0.037 0.000 2.516 26 L HA -0.250 4.125 4.340 0.057 0.000 0.288 26 L C 0.380 177.260 176.870 0.017 0.000 1.246 26 L CA 1.140 55.990 54.840 0.017 0.000 0.844 26 L CB 0.268 42.340 42.059 0.021 0.000 1.106 26 L HN -0.243 7.910 8.230 -0.128 0.000 0.509 27 R N -0.318 120.203 120.500 0.035 0.000 2.750 27 R HA 0.212 4.563 4.340 0.018 0.000 0.281 27 R C -1.007 175.310 176.300 0.029 0.000 0.972 27 R CA -1.608 54.507 56.100 0.026 0.000 0.912 27 R CB 2.867 33.182 30.300 0.025 0.000 1.187 27 R HN 0.337 8.636 8.270 0.049 0.000 0.464 28 N N 2.613 121.328 118.700 0.025 0.000 2.411 28 N HA -0.262 4.638 4.740 0.037 -0.138 0.282 28 N C -0.554 174.968 175.510 0.019 0.000 1.322 28 N CA 0.284 53.350 53.050 0.027 0.000 0.943 28 N CB -0.105 38.396 38.487 0.024 0.000 1.266 28 N HN 0.213 8.605 8.380 0.021 0.000 0.486 29 E N 3.062 123.270 120.200 0.014 0.000 2.156 29 E HA 0.109 4.461 4.350 0.003 0.000 0.279 29 E C -1.692 174.906 176.600 -0.002 0.000 0.965 29 E CA -1.171 55.229 56.400 -0.000 0.000 0.789 29 E CB 1.980 31.670 29.700 -0.017 0.000 1.098 29 E HN -0.072 8.299 8.360 0.018 0.000 0.397 30 E N 7.975 128.175 120.200 -0.001 0.000 2.166 30 E HA 0.422 4.940 4.350 0.005 -0.165 0.275 30 E C -1.562 175.033 176.600 -0.007 0.000 0.941 30 E CA -1.320 55.080 56.400 0.001 0.000 0.784 30 E CB 2.150 31.853 29.700 0.006 0.000 1.115 30 E HN 0.365 8.724 8.360 -0.001 0.000 0.399 31 A N 6.622 129.437 122.820 -0.008 0.000 2.437 31 A HA 0.466 4.776 4.320 -0.015 0.000 0.292 31 A C -2.070 175.509 177.584 -0.008 0.000 1.173 31 A CA -1.110 50.919 52.037 -0.014 0.000 0.785 31 A CB 3.644 22.628 19.000 -0.026 0.000 1.351 31 A HN 0.905 9.054 8.150 -0.002 0.000 0.431 32 T N 0.090 114.638 114.554 -0.011 0.000 2.895 32 T HA 0.225 4.573 4.350 -0.003 0.000 0.283 32 T C -0.821 173.874 174.700 -0.009 0.000 1.014 32 T CA -0.690 61.405 62.100 -0.007 0.000 1.037 32 T CB 1.967 70.830 68.868 -0.007 0.000 1.006 32 T HN -0.069 8.162 8.240 -0.015 0.000 0.468 33 E N 3.083 123.281 120.200 -0.005 0.000 2.442 33 E HA -0.363 3.984 4.350 -0.005 0.000 0.262 33 E C 1.066 177.660 176.600 -0.010 0.000 1.004 33 E CA 1.536 57.933 56.400 -0.005 0.000 0.928 33 E CB 0.498 30.197 29.700 -0.001 0.000 0.937 33 E HN -0.140 8.136 8.360 -0.002 0.083 0.446 34 G N 1.018 109.811 108.800 -0.013 0.000 2.179 34 G HA2 -0.300 3.650 3.960 -0.018 0.000 0.257 34 G HA3 -0.300 3.653 3.960 -0.013 0.000 0.257 34 G C -1.678 173.209 174.900 -0.021 0.000 1.010 34 G CA 0.503 45.593 45.100 -0.016 0.000 0.736 34 G HN 0.293 8.575 8.290 -0.012 0.000 0.513 35 A N -1.387 121.418 122.820 -0.025 0.000 2.468 35 A HA 0.504 4.807 4.320 -0.027 0.000 0.270 35 A C -2.134 175.425 177.584 -0.042 0.000 1.217 35 A CA -1.111 50.908 52.037 -0.029 0.000 0.908 35 A CB 1.858 20.843 19.000 -0.025 0.000 1.423 35 A HN -0.502 7.594 8.150 -0.023 0.040 0.459 36 T N -0.053 114.474 114.554 -0.045 0.000 2.791 36 T HA 0.394 4.835 4.350 -0.073 -0.135 0.288 36 T C -0.987 173.673 174.700 -0.066 0.000 0.999 36 T CA -0.676 61.388 62.100 -0.061 0.000 0.952 36 T CB 0.552 69.385 68.868 -0.058 0.000 0.938 36 T HN -0.084 8.133 8.240 -0.038 0.000 0.444 37 A N 7.585 130.353 122.820 -0.086 0.000 2.312 37 A HA 0.350 4.625 4.320 -0.075 0.000 0.326 37 A C -2.886 174.623 177.584 -0.125 0.000 1.172 37 A CA -1.200 50.780 52.037 -0.095 0.000 0.821 37 A CB 2.279 21.219 19.000 -0.100 0.000 1.166 37 A HN 0.194 8.286 8.150 -0.097 0.000 0.493 38 V N 2.468 122.315 119.914 -0.112 0.000 2.697 38 V HA 0.650 4.899 4.120 -0.171 -0.231 0.300 38 V C -1.695 174.347 176.094 -0.088 0.000 1.115 38 V CA -1.721 60.507 62.300 -0.121 0.000 0.912 38 V CB 2.822 34.592 31.823 -0.088 0.000 1.024 38 V HN 0.111 8.248 8.190 -0.088 0.000 0.431 39 L N 8.032 129.196 121.223 -0.098 0.000 2.375 39 L HA 0.357 4.801 4.340 0.004 -0.102 0.268 39 L C -1.122 175.807 176.870 0.098 0.000 1.058 39 L CA -1.032 53.812 54.840 0.006 0.000 0.803 39 L CB 2.014 44.102 42.059 0.047 0.000 1.212 39 L HN -0.194 7.930 8.230 -0.175 0.000 0.451 40 R N -1.731 118.852 120.500 0.139 0.000 2.668 40 R HA 0.821 5.471 4.340 0.215 -0.181 0.272 40 R C -1.031 175.369 176.300 0.166 0.000 1.019 40 R CA -1.057 55.139 56.100 0.160 0.000 0.894 40 R CB 3.873 34.228 30.300 0.092 0.000 1.228 40 R HN 0.154 8.492 8.270 0.114 0.000 0.460 41 C N -0.168 119.241 119.300 0.182 0.000 3.082 41 C HA 0.571 5.115 4.460 0.139 0.000 0.324 41 C C -2.305 172.767 174.990 0.138 0.000 1.210 41 C CA -2.126 56.992 59.018 0.167 0.000 1.366 41 C CB 3.731 31.594 27.740 0.205 0.000 1.756 41 C HN 0.552 8.901 8.230 0.200 0.000 0.485 42 E N 1.743 122.012 120.200 0.115 0.000 2.183 42 E HA 0.849 5.428 4.350 0.035 -0.208 0.271 42 E C -0.997 175.599 176.600 -0.006 0.000 0.919 42 E CA -1.321 55.109 56.400 0.051 0.000 0.781 42 E CB 2.933 32.657 29.700 0.040 0.000 1.140 42 E HN -0.023 8.418 8.360 0.134 0.000 0.402 43 L N 3.420 124.573 121.223 -0.117 0.000 2.347 43 L HA 0.193 4.281 4.340 -0.421 0.000 0.268 43 L C -0.059 176.706 176.870 -0.176 0.000 1.019 43 L CA -0.774 53.889 54.840 -0.295 0.000 0.806 43 L CB 1.959 43.770 42.059 -0.413 0.000 1.339 43 L HN 0.136 8.317 8.230 -0.082 0.000 0.463 44 S N -0.295 115.285 115.700 -0.200 0.000 2.446 44 S HA -0.158 4.267 4.470 -0.075 0.000 0.225 44 S C -0.925 173.620 174.600 -0.092 0.000 1.016 44 S CA 1.851 59.985 58.200 -0.110 0.000 0.943 44 S CB 0.409 63.552 63.200 -0.094 0.000 0.786 44 S HN 0.237 8.365 8.310 -0.303 0.000 0.508 45 K N -1.652 118.679 120.400 -0.116 0.000 2.562 45 K HA 0.062 4.345 4.320 -0.062 0.000 0.267 45 K C -1.418 175.130 176.600 -0.087 0.000 0.938 45 K CA -0.849 55.389 56.287 -0.081 0.000 0.840 45 K CB 2.041 34.502 32.500 -0.065 0.000 1.390 45 K HN -0.572 7.552 8.250 -0.168 0.026 0.428 46 M N 5.720 125.286 119.600 -0.056 0.000 2.290 46 M HA -0.305 4.311 4.480 -0.047 -0.164 0.356 46 M C -0.987 175.286 176.300 -0.045 0.000 1.448 46 M CA 1.662 56.936 55.300 -0.043 0.000 0.993 46 M CB -0.201 32.385 32.600 -0.023 0.000 1.934 46 M HN 0.267 8.530 8.290 -0.044 0.000 0.461 47 A N 6.118 128.911 122.820 -0.045 0.000 2.567 47 A HA 0.381 4.688 4.320 -0.020 0.000 0.291 47 A C -3.163 174.411 177.584 -0.017 0.000 1.048 47 A CA -1.484 50.532 52.037 -0.035 0.000 0.661 47 A CB 0.966 19.931 19.000 -0.058 0.000 1.288 47 A HN 0.321 8.445 8.150 -0.044 0.000 0.424 48 P HA 0.107 4.552 4.420 0.042 0.000 0.272 48 P C -1.600 175.719 177.300 0.031 0.000 1.223 48 P CA -0.389 62.728 63.100 0.029 0.000 0.784 48 P CB 0.653 32.374 31.700 0.035 0.000 0.923 49 V N -4.347 115.600 119.914 0.056 0.000 3.160 49 V HA 0.845 5.182 4.120 0.041 -0.192 0.310 49 V C -0.920 175.218 176.094 0.073 0.000 1.181 49 V CA -2.744 59.578 62.300 0.037 0.000 1.047 49 V CB 4.283 36.087 31.823 -0.031 0.000 1.068 49 V HN -0.018 8.220 8.190 0.080 0.000 0.441 50 E N 0.468 120.701 120.200 0.055 0.000 2.260 50 E HA 0.386 4.827 4.350 0.151 0.000 0.266 50 E C -1.290 175.379 176.600 0.115 0.000 0.887 50 E CA -0.974 55.507 56.400 0.134 0.000 0.777 50 E CB 3.195 33.060 29.700 0.275 0.000 1.205 50 E HN -0.172 8.199 8.360 0.018 0.000 0.414 51 W N 3.683 125.012 121.300 0.048 0.000 2.335 51 W HA 0.216 5.235 4.660 0.211 -0.232 0.306 51 W C -0.281 176.195 176.519 -0.072 0.000 1.216 51 W CA -0.680 56.719 57.345 0.089 0.000 1.237 51 W CB 0.693 30.210 29.460 0.095 0.000 1.243 51 W HN 0.403 8.828 8.180 0.408 0.000 0.493 52 W N 2.959 124.354 121.300 0.159 0.000 2.719 52 W HA 0.459 5.259 4.660 0.049 -0.110 0.352 52 W C -1.001 175.502 176.519 -0.028 0.000 1.085 52 W CA -1.460 55.913 57.345 0.045 0.000 1.187 52 W CB 4.110 33.561 29.460 -0.015 0.000 1.417 52 W HN 0.219 8.567 8.180 0.475 0.117 0.557 53 K N 1.371 121.866 120.400 0.158 0.000 2.664 53 K HA 0.632 5.082 4.320 -0.126 -0.205 0.234 53 K C 0.574 177.204 176.600 0.050 0.000 0.980 53 K CA -1.349 54.913 56.287 -0.042 0.000 0.996 53 K CB 1.262 33.642 32.500 -0.200 0.000 1.190 53 K HN 0.679 9.074 8.250 0.242 0.000 0.479 54 G N 8.798 117.629 108.800 0.052 0.000 5.431 54 G HA2 -0.418 3.565 3.960 0.039 0.000 0.322 54 G HA3 -0.418 3.586 3.960 0.073 0.000 0.322 54 G C -0.361 174.610 174.900 0.118 0.000 1.370 54 G CA 1.431 46.572 45.100 0.070 0.000 0.963 54 G HN 0.400 8.709 8.290 0.033 0.000 0.797 55 H N 2.124 121.259 119.070 0.108 0.000 3.204 55 H HA 0.371 4.997 4.556 0.118 0.000 0.240 55 H C -1.873 173.608 175.328 0.253 0.000 1.259 55 H CA -0.183 55.948 56.048 0.138 0.000 0.991 55 H CB 1.372 31.172 29.762 0.064 0.000 2.583 55 H HN -0.213 8.165 8.280 0.225 0.037 0.638 56 E N -0.123 120.345 120.200 0.447 0.000 2.433 56 E HA 0.301 4.877 4.350 0.376 0.000 0.278 56 E C -1.989 174.623 176.600 0.020 0.000 0.976 56 E CA -1.309 55.262 56.400 0.285 0.000 0.793 56 E CB 2.876 32.637 29.700 0.102 0.000 1.311 56 E HN -0.627 7.968 8.360 0.391 0.000 0.460 57 T N 2.754 117.045 114.554 -0.439 0.000 2.907 57 T HA 0.305 3.972 4.350 -1.137 0.000 0.284 57 T C -0.258 174.193 174.700 -0.415 0.000 1.004 57 T CA -0.216 61.371 62.100 -0.855 0.000 1.063 57 T CB 0.910 69.108 68.868 -1.116 0.000 0.992 57 T HN 0.210 8.283 8.240 -0.279 0.000 0.483 58 L N 4.007 125.023 121.223 -0.346 0.000 2.400 58 L HA 0.386 4.574 4.340 -0.254 0.000 0.264 58 L C -0.203 176.542 176.870 -0.208 0.000 1.061 58 L CA -0.596 54.099 54.840 -0.242 0.000 0.799 58 L CB 0.818 42.773 42.059 -0.173 0.000 1.240 58 L HN -0.002 7.990 8.230 -0.396 0.000 0.461 59 R N -0.488 119.885 120.500 -0.211 0.000 2.912 59 R HA 0.244 4.517 4.340 -0.111 0.000 0.262 59 R C -1.720 174.511 176.300 -0.114 0.000 1.057 59 R CA -1.253 54.763 56.100 -0.140 0.000 0.981 59 R CB 2.180 32.409 30.300 -0.118 0.000 1.201 59 R HN 0.027 8.124 8.270 -0.288 0.000 0.484 60 D N -0.639 119.726 120.400 -0.059 0.000 2.256 60 D HA 0.098 4.730 4.640 -0.014 0.000 0.240 60 D C -1.350 174.945 176.300 -0.008 0.000 1.062 60 D CA -0.788 53.196 54.000 -0.026 0.000 0.832 60 D CB 1.519 42.307 40.800 -0.020 0.000 1.135 60 D HN 0.025 8.364 8.370 -0.051 0.000 0.484 61 G N 2.651 111.462 108.800 0.019 0.000 3.159 61 G HA2 0.053 4.016 3.960 0.005 0.000 0.150 61 G HA3 0.053 4.025 3.960 0.021 0.000 0.150 61 G C -0.925 173.987 174.900 0.020 0.000 1.193 61 G CA 0.803 45.913 45.100 0.017 0.000 1.177 61 G HN 0.084 8.400 8.290 0.044 0.000 0.635 62 D N 0.579 120.992 120.400 0.023 0.000 2.278 62 D HA 0.021 4.660 4.640 -0.003 0.000 0.228 62 D C 1.873 178.170 176.300 -0.005 0.000 1.020 62 D CA 1.683 55.686 54.000 0.006 0.000 0.922 62 D CB 0.341 41.142 40.800 0.003 0.000 1.051 62 D HN 0.021 8.409 8.370 0.030 0.000 0.452 63 R N -1.979 118.523 120.500 0.005 0.000 2.103 63 R HA -0.211 4.077 4.340 -0.086 0.000 0.242 63 R C 0.057 176.252 176.300 -0.176 0.000 1.142 63 R CA 1.780 57.840 56.100 -0.067 0.000 0.960 63 R CB 0.154 30.434 30.300 -0.032 0.000 0.858 63 R HN 0.110 8.398 8.270 0.030 0.000 0.439 64 H N -2.609 116.431 119.070 -0.049 0.000 2.556 64 H HA 0.432 5.085 4.556 -0.083 -0.146 0.310 64 H C -0.771 174.504 175.328 -0.089 0.000 1.057 64 H CA -0.234 55.769 56.048 -0.074 0.000 1.264 64 H CB 0.925 30.644 29.762 -0.072 0.000 1.404 64 H HN -0.212 8.161 8.280 0.173 0.011 0.462 65 S N 5.769 121.446 115.700 -0.038 0.000 2.498 65 S HA 0.335 4.787 4.470 -0.030 0.000 0.324 65 S C -1.807 172.735 174.600 -0.097 0.000 1.071 65 S CA -0.460 57.707 58.200 -0.056 0.000 1.113 65 S CB 0.961 64.123 63.200 -0.063 0.000 0.976 65 S HN 0.685 8.833 8.310 -0.092 0.107 0.462 66 L N 6.176 127.350 121.223 -0.083 0.000 2.275 66 L HA 0.280 4.500 4.340 -0.198 0.000 0.288 66 L C -0.113 176.737 176.870 -0.033 0.000 1.046 66 L CA -0.236 54.539 54.840 -0.108 0.000 0.805 66 L CB 0.890 42.894 42.059 -0.091 0.000 1.193 66 L HN 0.588 8.789 8.230 -0.050 0.000 0.426 67 R N 3.820 124.312 120.500 -0.013 0.000 2.795 67 R HA 0.450 4.806 4.340 0.027 0.000 0.275 67 R C -2.281 174.066 176.300 0.077 0.000 0.981 67 R CA -1.486 54.630 56.100 0.026 0.000 0.917 67 R CB 4.010 34.315 30.300 0.008 0.000 1.202 67 R HN 0.008 8.254 8.270 -0.040 0.000 0.469 68 Q N 1.498 121.342 119.800 0.073 0.000 2.309 68 Q HA 0.221 4.755 4.340 0.108 -0.129 0.273 68 Q C -2.077 173.956 176.000 0.056 0.000 1.040 68 Q CA -0.449 55.406 55.803 0.088 0.000 0.834 68 Q CB 3.375 32.177 28.738 0.106 0.000 1.345 68 Q HN 0.310 8.611 8.270 0.052 0.000 0.414 69 D N 5.562 125.992 120.400 0.050 0.000 2.358 69 D HA 0.299 4.955 4.640 0.028 0.000 0.253 69 D C -0.025 176.290 176.300 0.024 0.000 1.288 69 D CA 0.275 54.294 54.000 0.032 0.000 0.950 69 D CB 2.304 43.121 40.800 0.028 0.000 1.197 69 D HN 0.030 8.437 8.370 0.061 0.000 0.550 70 G N 4.671 113.481 108.800 0.017 0.000 2.675 70 G HA2 -0.429 3.533 3.960 0.002 0.000 0.312 70 G HA3 -0.429 3.533 3.960 0.004 0.000 0.312 70 G C -0.460 174.439 174.900 -0.002 0.000 1.186 70 G CA 1.311 46.414 45.100 0.006 0.000 0.965 70 G HN 0.497 8.798 8.290 0.019 0.000 0.548 71 A N 5.050 127.866 122.820 -0.007 0.000 2.610 71 A HA 0.148 4.443 4.320 -0.042 0.000 0.286 71 A C -1.802 175.781 177.584 -0.003 0.000 1.306 71 A CA -0.538 51.485 52.037 -0.025 0.000 0.942 71 A CB 0.495 19.471 19.000 -0.039 0.000 1.112 71 A HN 0.083 8.231 8.150 -0.002 0.000 0.527 72 R N -0.832 119.683 120.500 0.025 0.000 2.472 72 R HA 0.677 5.209 4.340 0.056 -0.158 0.294 72 R C -1.295 175.059 176.300 0.090 0.000 1.243 72 R CA -0.912 55.219 56.100 0.053 0.000 1.023 72 R CB 1.913 32.239 30.300 0.044 0.000 1.157 72 R HN -0.430 7.670 8.270 0.025 0.186 0.530 73 C N 3.904 123.287 119.300 0.137 0.000 2.335 73 C HA 0.392 4.969 4.460 0.195 0.000 0.363 73 C C -1.378 173.784 174.990 0.285 0.000 1.198 73 C CA -0.986 58.172 59.018 0.233 0.000 2.279 73 C CB 2.729 30.652 27.740 0.304 0.000 2.334 73 C HN 0.459 8.765 8.230 0.126 0.000 0.559 74 E N -1.733 118.648 120.200 0.302 0.000 2.388 74 E HA 0.616 5.279 4.350 0.249 -0.163 0.280 74 E C -2.569 173.978 176.600 -0.088 0.000 1.019 74 E CA -1.216 55.281 56.400 0.161 0.000 0.806 74 E CB 4.204 33.943 29.700 0.065 0.000 1.246 74 E HN 0.429 8.973 8.360 0.306 0.000 0.443 75 L N 1.923 122.952 121.223 -0.324 0.000 2.457 75 L HA 0.590 4.785 4.340 -0.466 -0.135 0.266 75 L C -2.529 174.139 176.870 -0.337 0.000 0.979 75 L CA -0.397 54.103 54.840 -0.566 0.000 0.857 75 L CB 3.307 44.594 42.059 -1.287 0.000 1.213 75 L HN 0.122 8.231 8.230 -0.201 0.000 0.418 76 Q N 7.445 127.108 119.800 -0.228 0.000 2.235 76 Q HA 0.542 4.915 4.340 -0.173 -0.137 0.250 76 Q C -1.438 174.442 176.000 -0.201 0.000 0.909 76 Q CA -0.837 54.860 55.803 -0.176 0.000 0.910 76 Q CB 2.964 31.628 28.738 -0.122 0.000 1.223 76 Q HN 0.826 8.972 8.270 -0.207 0.000 0.432 77 I N 5.872 126.316 120.570 -0.211 0.000 2.497 77 I HA 0.514 4.629 4.170 -0.391 -0.179 0.284 77 I C -1.655 174.334 176.117 -0.212 0.000 1.060 77 I CA -0.856 60.269 61.300 -0.292 0.000 1.071 77 I CB 2.074 39.891 38.000 -0.306 0.000 1.216 77 I HN 0.614 8.718 8.210 -0.178 0.000 0.442 78 R N 8.518 128.898 120.500 -0.200 0.000 2.457 78 R HA 0.083 4.358 4.340 -0.107 0.000 0.284 78 R C 0.278 176.508 176.300 -0.118 0.000 1.024 78 R CA -0.668 55.355 56.100 -0.129 0.000 1.025 78 R CB 1.344 31.587 30.300 -0.096 0.000 1.063 78 R HN 0.389 8.518 8.270 -0.236 0.000 0.493 79 G N 3.078 111.831 108.800 -0.078 0.000 2.401 79 G HA2 -0.338 3.597 3.960 -0.042 0.000 0.283 79 G HA3 -0.338 3.590 3.960 -0.054 0.000 0.283 79 G C -0.930 173.938 174.900 -0.052 0.000 1.117 79 G CA 0.041 45.107 45.100 -0.056 0.000 1.051 79 G HN 0.382 8.631 8.290 -0.068 0.000 0.510 80 L N -0.421 120.774 121.223 -0.047 0.000 2.461 80 L HA -0.285 4.034 4.340 -0.035 0.000 0.259 80 L C 0.492 177.355 176.870 -0.012 0.000 1.248 80 L CA 1.018 55.839 54.840 -0.031 0.000 0.823 80 L CB 0.490 42.532 42.059 -0.028 0.000 1.111 80 L HN -0.835 7.365 8.230 -0.049 0.000 0.516 81 V N -7.436 112.480 119.914 0.003 0.000 5.995 81 V HA 0.041 4.164 4.120 0.004 0.000 0.094 81 V C -1.051 175.053 176.094 0.018 0.000 1.062 81 V CA 0.398 62.703 62.300 0.009 0.000 0.844 81 V CB 0.889 32.719 31.823 0.013 0.000 1.188 81 V HN -0.054 8.140 8.190 0.008 0.000 0.695 82 A N -3.287 119.550 122.820 0.029 0.000 2.076 82 A HA 0.050 4.391 4.320 0.036 0.000 0.163 82 A C 1.452 179.065 177.584 0.048 0.000 2.134 82 A CA 1.171 53.229 52.037 0.035 0.000 1.550 82 A CB 0.574 19.590 19.000 0.026 0.000 1.518 82 A HN 0.162 8.332 8.150 0.033 0.000 0.301 83 E N -0.262 119.966 120.200 0.047 0.000 2.150 83 E HA -0.332 4.046 4.350 0.046 0.000 0.193 83 E C 0.996 177.643 176.600 0.079 0.000 0.985 83 E CA 2.521 58.952 56.400 0.053 0.000 0.814 83 E CB -0.566 29.161 29.700 0.045 0.000 0.752 83 E HN 0.356 8.740 8.360 0.040 0.000 0.466 84 D N -2.478 117.983 120.400 0.102 0.000 2.228 84 D HA -0.262 4.492 4.640 0.190 0.000 0.203 84 D C 0.054 176.493 176.300 0.231 0.000 0.988 84 D CA 2.210 56.315 54.000 0.174 0.000 0.864 84 D CB -0.188 40.706 40.800 0.157 0.000 0.928 84 D HN 0.024 8.425 8.370 0.081 0.018 0.469 85 A N -1.786 121.131 122.820 0.163 0.000 2.507 85 A HA -0.263 4.197 4.320 0.234 0.000 0.235 85 A C -0.341 177.333 177.584 0.150 0.000 1.070 85 A CA 1.289 53.429 52.037 0.172 0.000 0.768 85 A CB 0.391 19.453 19.000 0.103 0.000 1.011 85 A HN -0.773 7.309 8.150 0.115 0.138 0.502 86 G N 0.251 109.153 108.800 0.171 0.000 2.441 86 G HA2 -0.123 3.882 3.960 0.075 0.000 0.222 86 G HA3 -0.123 3.857 3.960 0.034 0.000 0.222 86 G C -3.203 171.776 174.900 0.131 0.000 1.254 86 G CA 0.093 45.251 45.100 0.096 0.000 0.959 86 G HN -0.502 7.918 8.290 0.217 0.000 0.474 87 E N 2.306 122.540 120.200 0.055 0.000 2.101 87 E HA 0.613 5.256 4.350 0.156 -0.200 0.260 87 E C -1.316 175.326 176.600 0.071 0.000 0.897 87 E CA -1.768 54.687 56.400 0.091 0.000 0.744 87 E CB 1.487 31.215 29.700 0.047 0.000 1.140 87 E HN 0.009 8.365 8.360 -0.008 0.000 0.419 88 Y N 5.430 125.808 120.300 0.129 0.000 2.404 88 Y HA 0.307 5.162 4.550 0.233 -0.165 0.344 88 Y C -0.582 175.408 175.900 0.150 0.000 0.995 88 Y CA 0.578 58.801 58.100 0.206 0.000 1.201 88 Y CB 0.505 39.138 38.460 0.288 0.000 1.151 88 Y HN -0.250 8.307 8.280 0.461 0.000 0.517 89 L N 3.377 124.748 121.223 0.246 0.000 2.358 89 L HA 0.758 5.287 4.340 0.020 -0.177 0.268 89 L C -0.517 176.357 176.870 0.007 0.000 1.032 89 L CA -1.293 53.607 54.840 0.100 0.000 0.805 89 L CB 4.174 46.285 42.059 0.086 0.000 1.253 89 L HN 0.813 9.090 8.230 0.262 0.111 0.452 90 C N 2.774 121.982 119.300 -0.153 0.000 3.220 90 C HA 0.312 4.785 4.460 -0.336 -0.215 0.352 90 C C -1.612 173.313 174.990 -0.109 0.000 1.031 90 C CA -0.443 58.390 59.018 -0.309 0.000 1.338 90 C CB 1.202 28.575 27.740 -0.611 0.000 1.763 90 C HN 0.408 8.544 8.230 -0.156 0.000 0.548 91 M N 6.595 126.202 119.600 0.012 0.000 2.144 91 M HA 0.264 4.900 4.480 0.058 -0.122 0.356 91 M C -1.398 174.970 176.300 0.113 0.000 1.217 91 M CA 0.066 55.405 55.300 0.064 0.000 1.087 91 M CB 1.702 34.321 32.600 0.032 0.000 1.609 91 M HN 0.243 8.584 8.290 0.086 0.000 0.467 92 C N 5.452 124.857 119.300 0.174 0.000 2.362 92 C HA 0.479 5.132 4.460 0.048 -0.164 0.309 92 C C 0.833 175.846 174.990 0.039 0.000 1.110 92 C CA -0.883 58.179 59.018 0.074 0.000 1.485 92 C CB 0.189 27.901 27.740 -0.048 0.000 1.949 92 C HN 0.036 8.426 8.230 0.266 0.000 0.419 93 G N 8.209 117.028 108.800 0.032 0.000 5.431 93 G HA2 -0.477 3.495 3.960 0.021 0.000 0.322 93 G HA3 -0.477 3.485 3.960 0.003 0.000 0.322 93 G C -0.003 174.910 174.900 0.023 0.000 1.370 93 G CA 1.805 46.917 45.100 0.019 0.000 0.963 93 G HN 0.452 8.767 8.290 0.042 0.000 0.797 94 K N 1.556 121.972 120.400 0.026 0.000 2.410 94 K HA 0.142 4.467 4.320 0.009 0.000 0.204 94 K C 0.114 176.736 176.600 0.037 0.000 1.268 94 K CA 0.282 56.581 56.287 0.020 0.000 0.896 94 K CB 1.565 34.072 32.500 0.012 0.000 1.401 94 K HN -0.070 8.166 8.250 0.027 0.030 0.479 95 E N -0.836 119.413 120.200 0.082 0.000 2.435 95 E HA -0.087 4.302 4.350 0.065 0.000 0.256 95 E C -0.865 175.821 176.600 0.143 0.000 1.245 95 E CA 0.344 56.823 56.400 0.132 0.000 0.989 95 E CB 1.051 30.907 29.700 0.260 0.000 0.983 95 E HN -0.061 8.344 8.360 0.075 0.000 0.480 96 R N -4.436 116.075 120.500 0.019 0.000 2.692 96 R HA 0.497 4.958 4.340 -0.078 -0.168 0.269 96 R C -1.267 174.791 176.300 -0.404 0.000 1.030 96 R CA -1.200 54.812 56.100 -0.147 0.000 0.882 96 R CB 3.007 33.229 30.300 -0.130 0.000 1.250 96 R HN 0.112 8.375 8.270 -0.011 0.000 0.465 97 T N 0.681 114.936 114.554 -0.497 0.000 2.864 97 T HA 0.405 4.526 4.350 -0.381 0.000 0.299 97 T C -2.397 172.143 174.700 -0.267 0.000 1.166 97 T CA -1.812 59.996 62.100 -0.487 0.000 1.007 97 T CB 1.961 70.341 68.868 -0.813 0.000 1.219 97 T HN 0.131 8.132 8.240 -0.399 0.000 0.506 98 S N 1.812 117.408 115.700 -0.174 0.000 2.537 98 S HA 0.818 5.486 4.470 -0.026 -0.214 0.270 98 S C -1.665 172.926 174.600 -0.016 0.000 1.142 98 S CA -1.325 56.839 58.200 -0.061 0.000 0.870 98 S CB 3.715 66.886 63.200 -0.048 0.000 1.112 98 S HN 0.057 8.255 8.310 -0.187 0.000 0.466 99 A N 0.631 123.489 122.820 0.064 0.000 2.483 99 A HA 0.412 4.754 4.320 0.038 0.000 0.286 99 A C -2.313 175.341 177.584 0.117 0.000 1.207 99 A CA -1.171 50.913 52.037 0.077 0.000 0.764 99 A CB 3.039 22.091 19.000 0.087 0.000 1.341 99 A HN 0.607 8.829 8.150 0.120 0.000 0.428 100 M N -1.090 118.568 119.600 0.098 0.000 2.053 100 M HA 0.424 5.158 4.480 0.139 -0.170 0.297 100 M C -1.006 175.356 176.300 0.103 0.000 0.921 100 M CA -1.008 54.356 55.300 0.106 0.000 0.918 100 M CB 1.305 33.944 32.600 0.066 0.000 1.499 100 M HN 0.030 8.363 8.290 0.072 0.000 0.422 101 L N 7.294 128.609 121.223 0.153 0.000 2.276 101 L HA 0.483 5.032 4.340 0.051 -0.179 0.286 101 L C -1.262 175.663 176.870 0.092 0.000 1.061 101 L CA -0.998 53.903 54.840 0.102 0.000 0.807 101 L CB 2.112 44.231 42.059 0.099 0.000 1.177 101 L HN 0.016 8.388 8.230 0.236 0.000 0.429 102 T N 9.292 123.878 114.554 0.052 0.000 2.823 102 T HA 0.261 4.644 4.350 0.056 0.000 0.279 102 T C -2.054 172.665 174.700 0.032 0.000 0.998 102 T CA -0.379 61.748 62.100 0.044 0.000 0.994 102 T CB 1.982 70.869 68.868 0.032 0.000 0.960 102 T HN 0.108 8.369 8.240 0.035 0.000 0.448 103 V N 4.773 124.707 119.914 0.034 0.000 2.376 103 V HA 0.277 4.547 4.120 0.015 -0.141 0.287 103 V C 0.097 176.201 176.094 0.017 0.000 1.015 103 V CA -1.569 60.745 62.300 0.023 0.000 0.834 103 V CB 0.549 32.390 31.823 0.030 0.000 1.001 103 V HN 0.401 8.615 8.190 0.040 0.000 0.428 104 R N 6.718 127.224 120.500 0.011 0.000 2.652 104 R HA 0.160 4.507 4.340 0.011 0.000 0.271 104 R C -0.655 175.649 176.300 0.007 0.000 1.129 104 R CA -1.521 54.584 56.100 0.008 0.000 1.200 104 R CB 0.892 31.195 30.300 0.005 0.000 1.146 104 R HN 0.706 8.872 8.270 0.007 0.109 0.581 105 A N -1.015 121.809 122.820 0.006 0.000 2.312 105 A HA 0.174 4.497 4.320 0.005 0.000 0.326 105 A C -0.447 177.138 177.584 0.002 0.000 1.172 105 A CA -1.115 50.925 52.037 0.005 0.000 0.821 105 A CB 1.948 20.951 19.000 0.006 0.000 1.166 105 A HN 0.197 8.351 8.150 0.006 0.000 0.493 106 M N 1.991 121.592 119.600 0.001 0.000 2.228 106 M HA -0.063 4.416 4.480 -0.002 0.000 0.303 106 M C -1.560 174.740 176.300 -0.000 0.000 1.099 106 M CA -0.281 55.019 55.300 -0.001 0.000 1.171 106 M CB -0.316 32.282 32.600 -0.002 0.000 1.412 106 M HN 0.016 8.471 8.290 0.001 -0.164 0.447 107 P HA 0.081 4.501 4.420 0.000 0.000 0.271 107 P C -1.453 175.847 177.300 -0.000 0.000 1.233 107 P CA 0.103 63.203 63.100 -0.001 0.000 0.764 107 P CB -0.181 31.518 31.700 -0.001 0.000 0.825 108 S N 3.369 119.070 115.700 0.000 0.000 2.689 108 S HA 0.208 4.678 4.470 0.000 0.000 0.306 108 S C -0.114 174.487 174.600 0.000 0.000 1.104 108 S CA -0.293 57.907 58.200 0.000 0.000 0.973 108 S CB 1.798 64.999 63.200 0.001 0.000 1.121 108 S HN -0.045 8.266 8.310 0.001 0.000 0.523 109 G N 1.195 109.995 108.800 0.000 0.000 2.693 109 G HA2 -0.223 3.737 3.960 0.000 0.000 0.226 109 G HA3 -0.223 3.737 3.960 0.001 0.000 0.226 109 G C -2.649 172.251 174.900 0.000 0.000 1.354 109 G CA -0.774 44.327 45.100 0.000 0.000 0.873 109 G HN 0.211 8.501 8.290 0.000 0.000 0.562 110 P HA 0.222 4.642 4.420 -0.000 0.000 0.269 110 P C -1.573 175.727 177.300 -0.000 0.000 1.252 110 P CA 0.417 63.517 63.100 -0.000 0.000 0.780 110 P CB -0.411 31.289 31.700 0.000 0.000 0.829 111 S N 3.609 119.309 115.700 -0.001 0.000 2.564 111 S HA 0.252 4.722 4.470 -0.001 0.000 0.274 111 S C -1.292 173.307 174.600 -0.001 0.000 1.124 111 S CA -0.501 57.698 58.200 -0.001 0.000 0.869 111 S CB 1.678 64.877 63.200 -0.001 0.000 1.105 111 S HN -0.039 8.270 8.310 -0.001 0.000 0.472 112 S N 1.568 117.267 115.700 -0.001 0.000 2.584 112 S HA 0.203 4.672 4.470 -0.001 0.000 0.273 112 S C 0.171 174.770 174.600 -0.002 0.000 1.311 112 S CA 0.296 58.495 58.200 -0.001 0.000 1.034 112 S CB 0.260 63.460 63.200 -0.001 0.000 0.939 112 S HN 0.263 8.572 8.310 -0.001 0.000 0.513 113 G N 0.000 108.799 108.800 -0.002 0.000 5.446 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 113 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 113 G HN 0.000 8.289 8.290 -0.002 0.000 0.925