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 2dmc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIPG SPFTAKITDD SRRCSQVKLG SAADFLLDIS ETDLSSLTAS DATA SEQUENCE IKAPSGRDEP CLLKRLPNNH IGISFIPREV GEHLVSIKKN GNHVANSPVS DATA SEQUENCE IMVVQSEIGD 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 3.949 3.960 -0.018 0.000 0.244 1 G C 0.000 174.892 174.900 -0.013 0.000 0.946 1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 2 S N 0.351 116.044 115.700 -0.012 0.000 2.530 2 S HA 0.318 4.783 4.470 -0.009 0.000 0.322 2 S C -0.299 174.295 174.600 -0.010 0.000 1.085 2 S CA -0.336 57.859 58.200 -0.009 0.000 1.096 2 S CB 1.144 64.341 63.200 -0.005 0.000 0.988 2 S HN -0.095 8.207 8.310 -0.013 0.000 0.466 3 S N 4.589 120.282 115.700 -0.010 0.000 2.607 3 S HA 0.406 4.869 4.470 -0.011 0.000 0.303 3 S C -0.246 174.349 174.600 -0.009 0.000 1.086 3 S CA -0.916 57.277 58.200 -0.011 0.000 0.995 3 S CB 1.956 65.148 63.200 -0.013 0.000 1.084 3 S HN 0.183 8.487 8.310 -0.010 0.000 0.507 4 G N 1.728 110.523 108.800 -0.008 0.000 3.420 4 G HA2 -0.053 3.904 3.960 -0.006 0.000 0.142 4 G HA3 -0.053 3.904 3.960 -0.005 0.000 0.142 4 G C -0.984 173.912 174.900 -0.006 0.000 1.209 4 G CA 0.932 46.029 45.100 -0.006 0.000 1.454 4 G HN 0.154 8.438 8.290 -0.009 0.000 0.728 5 S N 3.882 119.579 115.700 -0.005 0.000 3.900 5 S HA 0.055 4.522 4.470 -0.005 0.000 0.248 5 S C -0.111 174.485 174.600 -0.007 0.000 1.310 5 S CA -0.569 57.628 58.200 -0.005 0.000 0.915 5 S CB -0.862 62.336 63.200 -0.004 0.000 1.588 5 S HN -0.131 8.177 8.310 -0.005 0.000 0.472 6 S N 1.262 116.957 115.700 -0.008 0.000 3.410 6 S HA -0.280 4.184 4.470 -0.010 0.000 0.369 6 S C -0.834 173.760 174.600 -0.010 0.000 0.961 6 S CA 0.830 59.025 58.200 -0.009 0.000 1.248 6 S CB -1.221 61.974 63.200 -0.008 0.000 0.914 6 S HN -0.094 8.181 8.310 -0.007 0.031 0.497 7 G N -0.421 108.372 108.800 -0.011 0.000 2.557 7 G HA2 0.294 4.246 3.960 -0.013 0.000 0.310 7 G HA3 0.294 4.247 3.960 -0.011 0.000 0.310 7 G C -1.668 173.223 174.900 -0.015 0.000 1.328 7 G CA -0.724 44.368 45.100 -0.012 0.000 0.945 7 G HN -0.404 7.884 8.290 -0.011 -0.004 0.494 8 I N 0.524 121.083 120.570 -0.018 0.000 2.634 8 I HA 0.236 4.394 4.170 -0.021 0.000 0.284 8 I C -1.492 174.611 176.117 -0.023 0.000 1.124 8 I CA -3.758 57.530 61.300 -0.021 0.000 1.417 8 I CB -0.191 37.796 38.000 -0.023 0.000 1.396 8 I HN 0.021 8.220 8.210 -0.017 0.000 0.571 9 P HA 0.131 4.536 4.420 -0.024 0.000 0.271 9 P C -0.818 176.462 177.300 -0.032 0.000 1.226 9 P CA -0.173 62.911 63.100 -0.026 0.000 0.765 9 P CB 0.455 32.140 31.700 -0.025 0.000 0.835 10 G N 3.115 111.893 108.800 -0.037 0.000 3.374 10 G HA2 0.104 4.035 3.960 -0.048 0.000 0.200 10 G HA3 0.104 4.029 3.960 -0.058 0.000 0.200 10 G C -1.022 173.846 174.900 -0.054 0.000 1.801 10 G CA 0.116 45.186 45.100 -0.050 0.000 0.842 10 G HN 0.288 8.558 8.290 -0.034 0.000 0.688 11 S N -0.554 115.103 115.700 -0.072 0.000 2.578 11 S HA 0.160 4.603 4.470 -0.046 0.000 0.285 11 S C -2.081 172.454 174.600 -0.108 0.000 1.126 11 S CA -0.483 57.675 58.200 -0.071 0.000 0.878 11 S CB 1.052 64.212 63.200 -0.067 0.000 1.091 11 S HN -0.139 8.118 8.310 -0.089 0.000 0.450 12 P HA 0.274 4.667 4.420 -0.045 0.000 0.288 12 P C -0.646 176.602 177.300 -0.087 0.000 1.291 12 P CA -0.423 62.658 63.100 -0.031 0.000 0.766 12 P CB 0.395 32.133 31.700 0.063 0.000 1.242 13 F N -2.424 117.524 119.950 -0.003 0.000 2.094 13 F HA -0.013 4.512 4.527 -0.003 0.000 0.291 13 F C 0.857 176.656 175.800 -0.003 0.000 1.109 13 F CA 1.600 59.598 58.000 -0.003 0.000 1.221 13 F CB -0.264 38.735 39.000 -0.002 0.000 1.014 13 F HN -0.107 8.452 8.300 0.431 0.000 0.473 14 T N 1.393 116.069 114.554 0.204 0.000 2.898 14 T HA -0.036 4.375 4.350 0.101 0.000 0.301 14 T C -1.226 173.511 174.700 0.061 0.000 1.049 14 T CA -0.407 61.756 62.100 0.106 0.000 1.095 14 T CB 0.732 69.647 68.868 0.078 0.000 0.976 14 T HN -0.540 7.847 8.240 0.245 0.000 0.539 15 A N 3.200 126.045 122.820 0.041 0.000 2.309 15 A HA 0.093 4.423 4.320 0.016 0.000 0.290 15 A C -0.105 177.490 177.584 0.019 0.000 1.206 15 A CA 0.057 52.108 52.037 0.022 0.000 0.850 15 A CB 0.157 19.168 19.000 0.017 0.000 1.118 15 A HN 0.425 8.601 8.150 0.043 0.000 0.523 16 K N 3.176 123.584 120.400 0.013 0.000 2.536 16 K HA 0.134 4.461 4.320 0.012 0.000 0.203 16 K C -0.423 176.180 176.600 0.005 0.000 1.063 16 K CA -0.368 55.925 56.287 0.010 0.000 1.063 16 K CB 0.406 32.913 32.500 0.013 0.000 0.843 16 K HN 0.666 8.921 8.250 0.009 0.000 0.521 17 I N -2.182 118.390 120.570 0.002 0.000 3.017 17 I HA -0.161 4.007 4.170 -0.004 0.000 0.310 17 I C -1.078 175.039 176.117 0.000 0.000 1.220 17 I CA 1.313 62.613 61.300 -0.001 0.000 1.450 17 I CB 0.528 38.527 38.000 -0.002 0.000 1.317 17 I HN -0.470 7.742 8.210 0.003 0.000 0.570 18 T N 3.064 117.617 114.554 -0.002 0.000 3.374 18 T HA 0.245 4.596 4.350 0.002 0.000 0.267 18 T C -1.529 173.171 174.700 -0.000 0.000 0.996 18 T CA -0.666 61.434 62.100 -0.000 0.000 0.977 18 T CB -0.023 68.844 68.868 -0.001 0.000 1.149 18 T HN 0.108 8.346 8.240 -0.004 0.000 0.517 19 D N -0.880 119.520 120.400 -0.000 0.000 2.614 19 D HA -0.007 4.634 4.640 0.003 0.000 0.203 19 D C -1.709 174.592 176.300 0.002 0.000 1.312 19 D CA -0.469 53.532 54.000 0.001 0.000 0.889 19 D CB 1.353 42.152 40.800 -0.001 0.000 1.615 19 D HN -0.607 7.703 8.370 0.000 0.060 0.567 20 D N 2.517 122.920 120.400 0.004 0.000 2.371 20 D HA -0.036 4.606 4.640 0.004 0.000 0.242 20 D C -0.151 176.152 176.300 0.005 0.000 1.218 20 D CA -0.097 53.906 54.000 0.005 0.000 0.945 20 D CB 0.755 41.559 40.800 0.006 0.000 1.137 20 D HN -0.190 8.183 8.370 0.005 0.000 0.464 21 S N 0.146 115.849 115.700 0.005 0.000 2.767 21 S HA -0.032 4.441 4.470 0.005 0.000 0.253 21 S C 0.113 174.717 174.600 0.008 0.000 1.082 21 S CA -0.325 57.879 58.200 0.005 0.000 1.148 21 S CB -0.595 62.607 63.200 0.004 0.000 0.808 21 S HN 0.137 8.450 8.310 0.005 0.000 0.466 22 R N 0.327 120.833 120.500 0.009 0.000 2.890 22 R HA -0.223 4.123 4.340 0.009 0.000 0.271 22 R C 0.711 177.019 176.300 0.012 0.000 0.983 22 R CA 0.967 57.073 56.100 0.011 0.000 1.145 22 R CB 0.382 30.689 30.300 0.012 0.000 1.050 22 R HN -0.219 7.934 8.270 0.009 0.122 0.465 23 R N -0.804 119.703 120.500 0.012 0.000 3.907 23 R HA -0.042 4.306 4.340 0.013 0.000 0.241 23 R C -0.860 175.450 176.300 0.017 0.000 1.784 23 R CA 0.418 56.526 56.100 0.013 0.000 1.509 23 R CB -1.927 28.380 30.300 0.011 0.000 1.275 23 R HN 0.401 8.678 8.270 0.012 0.000 0.642 24 C N -0.292 119.021 119.300 0.021 0.000 3.171 24 C HA 0.157 4.634 4.460 0.029 0.000 0.308 24 C C -1.168 173.843 174.990 0.034 0.000 1.334 24 C CA -1.129 57.906 59.018 0.028 0.000 1.473 24 C CB 3.162 30.919 27.740 0.028 0.000 1.866 24 C HN -0.347 7.778 8.230 0.019 0.116 0.465 25 S N 1.063 116.792 115.700 0.049 0.000 2.610 25 S HA 0.046 4.547 4.470 0.052 0.000 0.273 25 S C -0.804 173.833 174.600 0.062 0.000 1.274 25 S CA 0.060 58.298 58.200 0.065 0.000 1.023 25 S CB 0.502 63.765 63.200 0.105 0.000 0.962 25 S HN 0.010 8.350 8.310 0.050 0.000 0.523 26 Q N 2.329 122.160 119.800 0.052 0.000 2.330 26 Q HA 0.298 4.661 4.340 0.039 0.000 0.269 26 Q C -1.271 174.743 176.000 0.023 0.000 1.022 26 Q CA -0.484 55.339 55.803 0.033 0.000 0.796 26 Q CB 1.849 30.593 28.738 0.010 0.000 1.271 26 Q HN 0.083 8.381 8.270 0.046 0.000 0.450 27 V N 5.220 125.148 119.914 0.022 0.000 3.040 27 V HA 0.181 4.258 4.120 -0.071 0.000 0.312 27 V C -0.969 175.094 176.094 -0.052 0.000 1.115 27 V CA -1.945 60.343 62.300 -0.020 0.000 0.998 27 V CB 3.761 35.622 31.823 0.065 0.000 1.042 27 V HN -0.023 8.184 8.190 0.029 0.000 0.433 28 K N 2.944 123.286 120.400 -0.098 0.000 2.263 28 K HA 0.103 4.385 4.320 -0.063 0.000 0.282 28 K C -0.900 175.639 176.600 -0.101 0.000 1.089 28 K CA -1.253 54.980 56.287 -0.089 0.000 0.907 28 K CB -0.677 31.764 32.500 -0.099 0.000 1.148 28 K HN 0.292 8.458 8.250 -0.140 0.000 0.470 29 L N 4.616 125.797 121.223 -0.069 0.000 2.455 29 L HA -0.319 4.071 4.340 -0.095 -0.107 0.272 29 L C 1.105 177.939 176.870 -0.061 0.000 1.174 29 L CA 0.827 55.628 54.840 -0.066 0.000 0.869 29 L CB 0.345 42.388 42.059 -0.028 0.000 1.130 29 L HN 0.115 8.316 8.230 -0.049 0.000 0.474 30 G N 5.895 114.654 108.800 -0.068 0.000 2.136 30 G HA2 -0.290 3.648 3.960 -0.035 0.000 0.242 30 G HA3 -0.290 3.650 3.960 -0.033 0.000 0.242 30 G C -0.903 173.958 174.900 -0.066 0.000 0.989 30 G CA 0.095 45.166 45.100 -0.049 0.000 0.682 30 G HN 0.375 8.614 8.290 -0.085 0.000 0.522 31 S N 1.636 117.273 115.700 -0.105 0.000 2.614 31 S HA 0.085 4.505 4.470 -0.083 0.000 0.275 31 S C -1.025 173.477 174.600 -0.163 0.000 1.161 31 S CA -0.894 57.240 58.200 -0.109 0.000 0.969 31 S CB 2.368 65.511 63.200 -0.096 0.000 1.059 31 S HN -0.788 7.400 8.310 -0.135 0.040 0.482 32 A N 6.209 128.949 122.820 -0.134 0.000 2.540 32 A HA -0.145 4.168 4.320 -0.197 -0.111 0.264 32 A C -0.903 176.566 177.584 -0.192 0.000 1.080 32 A CA 0.781 52.728 52.037 -0.150 0.000 0.776 32 A CB -0.161 18.796 19.000 -0.071 0.000 1.011 32 A HN 0.478 8.571 8.150 -0.094 0.000 0.514 33 A N 5.988 128.631 122.820 -0.294 0.000 2.342 33 A HA 0.370 4.502 4.320 -0.313 0.000 0.323 33 A C -1.598 175.673 177.584 -0.521 0.000 1.125 33 A CA -1.713 50.077 52.037 -0.413 0.000 0.785 33 A CB 2.499 21.183 19.000 -0.527 0.000 1.221 33 A HN -0.157 7.781 8.150 -0.353 0.000 0.463 34 D N 2.337 122.472 120.400 -0.441 0.000 2.313 34 D HA 0.318 5.093 4.640 -0.106 -0.199 0.247 34 D C -1.062 174.901 176.300 -0.560 0.000 1.094 34 D CA -0.839 52.980 54.000 -0.302 0.000 0.925 34 D CB 0.982 41.702 40.800 -0.135 0.000 1.188 34 D HN 0.122 8.279 8.370 -0.355 0.000 0.430 35 F N -0.635 119.344 119.950 0.049 0.000 2.536 35 F HA 0.183 4.728 4.527 0.030 0.000 0.322 35 F C -1.244 174.573 175.800 0.028 0.000 1.144 35 F CA -0.829 57.198 58.000 0.046 0.000 0.924 35 F CB 3.078 42.129 39.000 0.085 0.000 1.181 35 F HN 0.006 8.418 8.300 0.187 0.000 0.438 36 L N 4.742 126.056 121.223 0.152 0.000 2.268 36 L HA 0.177 4.558 4.340 0.067 0.000 0.289 36 L C -1.036 175.869 176.870 0.058 0.000 1.064 36 L CA -0.518 54.362 54.840 0.066 0.000 0.824 36 L CB 0.383 42.437 42.059 -0.009 0.000 1.202 36 L HN 0.296 8.605 8.230 0.132 0.000 0.433 37 L N 2.767 124.022 121.223 0.053 0.000 2.362 37 L HA 0.421 4.776 4.340 0.025 0.000 0.271 37 L C -1.141 175.733 176.870 0.007 0.000 1.002 37 L CA -1.279 53.580 54.840 0.032 0.000 0.818 37 L CB 2.578 44.663 42.059 0.044 0.000 1.298 37 L HN -0.194 8.075 8.230 0.065 0.000 0.420 38 D N 3.559 123.956 120.400 -0.005 0.000 2.402 38 D HA 0.076 4.711 4.640 -0.010 0.000 0.235 38 D C -0.879 175.428 176.300 0.012 0.000 1.226 38 D CA 0.022 54.019 54.000 -0.005 0.000 0.918 38 D CB -0.215 40.578 40.800 -0.012 0.000 1.043 38 D HN 0.129 8.497 8.370 -0.003 0.000 0.506 39 I N -0.991 119.593 120.570 0.023 0.000 2.509 39 I HA 0.386 4.567 4.170 0.019 0.000 0.293 39 I C 0.167 176.302 176.117 0.029 0.000 1.020 39 I CA -1.630 59.685 61.300 0.024 0.000 1.088 39 I CB 2.752 40.767 38.000 0.025 0.000 1.267 39 I HN -0.652 7.576 8.210 0.029 0.000 0.430 40 S N 5.223 120.938 115.700 0.024 0.000 2.871 40 S HA 0.029 4.516 4.470 0.028 0.000 0.254 40 S C -0.719 173.894 174.600 0.022 0.000 1.088 40 S CA 0.295 58.509 58.200 0.024 0.000 1.166 40 S CB -0.304 62.907 63.200 0.019 0.000 0.826 40 S HN 0.462 8.784 8.310 0.020 0.000 0.471 41 E N 0.238 120.452 120.200 0.024 0.000 2.244 41 E HA 0.225 4.586 4.350 0.018 0.000 0.260 41 E C -0.363 176.252 176.600 0.025 0.000 0.884 41 E CA -0.655 55.758 56.400 0.021 0.000 0.777 41 E CB 1.279 30.989 29.700 0.017 0.000 1.197 41 E HN -0.722 7.528 8.360 0.028 0.127 0.416 42 T N 2.749 117.316 114.554 0.021 0.000 2.818 42 T HA -0.067 4.300 4.350 0.029 0.000 0.246 42 T C -0.248 174.463 174.700 0.018 0.000 1.036 42 T CA 1.032 63.146 62.100 0.022 0.000 1.160 42 T CB 0.844 69.722 68.868 0.018 0.000 0.869 42 T HN 0.210 8.461 8.240 0.018 0.000 0.419 43 D N 1.425 121.833 120.400 0.013 0.000 2.772 43 D HA -0.128 4.518 4.640 0.009 0.000 0.227 43 D C -0.381 175.926 176.300 0.011 0.000 1.114 43 D CA 1.378 55.384 54.000 0.010 0.000 0.832 43 D CB 0.433 41.236 40.800 0.006 0.000 1.154 43 D HN -0.374 8.003 8.370 0.012 0.000 0.514 44 L N 4.111 125.341 121.223 0.012 0.000 2.116 44 L HA -0.129 4.220 4.340 0.015 0.000 0.200 44 L C 1.792 178.666 176.870 0.007 0.000 1.084 44 L CA 2.686 57.534 54.840 0.013 0.000 0.766 44 L CB 0.185 42.254 42.059 0.017 0.000 0.930 44 L HN -0.034 8.203 8.230 0.011 0.000 0.453 45 S N 0.023 115.727 115.700 0.006 0.000 2.365 45 S HA -0.218 4.253 4.470 0.003 0.000 0.225 45 S C 1.044 175.643 174.600 -0.002 0.000 1.039 45 S CA 3.017 61.219 58.200 0.003 0.000 1.033 45 S CB -0.706 62.495 63.200 0.003 0.000 0.887 45 S HN 0.051 8.365 8.310 0.007 0.000 0.447 46 S N -0.563 115.136 115.700 -0.002 0.000 2.462 46 S HA -0.194 4.272 4.470 -0.006 0.000 0.243 46 S C -0.912 173.681 174.600 -0.011 0.000 1.003 46 S CA 1.954 60.151 58.200 -0.005 0.000 0.970 46 S CB -0.129 63.070 63.200 -0.002 0.000 0.762 46 S HN -0.146 8.164 8.310 0.001 0.000 0.510 47 L N -1.672 119.545 121.223 -0.010 0.000 2.358 47 L HA 0.482 4.968 4.340 -0.027 -0.162 0.268 47 L C -0.376 176.478 176.870 -0.027 0.000 1.032 47 L CA -0.999 53.829 54.840 -0.020 0.000 0.805 47 L CB 2.361 44.413 42.059 -0.012 0.000 1.253 47 L HN -0.419 7.598 8.230 -0.005 0.209 0.452 48 T N -0.358 114.168 114.554 -0.046 0.000 2.918 48 T HA 0.297 4.625 4.350 -0.035 0.000 0.286 48 T C -1.505 173.165 174.700 -0.050 0.000 1.026 48 T CA -1.038 61.031 62.100 -0.052 0.000 1.031 48 T CB 1.893 70.713 68.868 -0.079 0.000 1.046 48 T HN 0.514 8.635 8.240 -0.059 0.083 0.479 49 A N 3.104 125.901 122.820 -0.038 0.000 2.332 49 A HA 0.338 4.632 4.320 -0.044 0.000 0.300 49 A C -1.608 175.949 177.584 -0.044 0.000 1.153 49 A CA -0.939 51.078 52.037 -0.034 0.000 0.764 49 A CB 1.613 20.613 19.000 -0.001 0.000 1.174 49 A HN 0.275 8.406 8.150 -0.032 0.000 0.467 50 S N 2.745 118.402 115.700 -0.072 0.000 2.536 50 S HA 0.418 4.854 4.470 -0.058 0.000 0.271 50 S C -1.844 172.682 174.600 -0.124 0.000 1.134 50 S CA -0.261 57.893 58.200 -0.078 0.000 0.897 50 S CB 2.934 66.093 63.200 -0.068 0.000 1.094 50 S HN -0.149 8.111 8.310 -0.084 0.000 0.473 51 I N 0.939 121.427 120.570 -0.136 0.000 2.802 51 I HA 0.419 4.643 4.170 -0.204 -0.176 0.298 51 I C -1.938 174.104 176.117 -0.126 0.000 1.176 51 I CA -1.068 60.109 61.300 -0.205 0.000 1.025 51 I CB 5.096 42.829 38.000 -0.444 0.000 1.243 51 I HN 0.438 8.593 8.210 -0.092 0.000 0.424 52 K N 3.851 124.166 120.400 -0.143 0.000 2.687 52 K HA 0.371 4.641 4.320 -0.083 0.000 0.249 52 K C -1.164 175.270 176.600 -0.277 0.000 0.994 52 K CA -1.336 54.871 56.287 -0.134 0.000 0.913 52 K CB 2.333 34.771 32.500 -0.102 0.000 1.202 52 K HN -0.194 7.952 8.250 -0.174 0.000 0.460 53 A N 7.560 130.188 122.820 -0.320 0.000 2.599 53 A HA -0.011 3.047 4.320 -2.104 0.000 0.240 53 A C -0.513 176.789 177.584 -0.470 0.000 1.109 53 A CA 0.090 51.691 52.037 -0.726 0.000 0.798 53 A CB -1.179 17.717 19.000 -0.173 0.000 1.050 53 A HN 0.348 8.429 8.150 -0.114 0.000 0.518 54 P HA -0.103 4.209 4.420 -0.179 0.000 0.226 54 P C -0.603 176.637 177.300 -0.101 0.000 1.153 54 P CA 1.701 64.689 63.100 -0.186 0.000 0.777 54 P CB 0.068 31.710 31.700 -0.096 0.000 0.794 55 S N -3.042 112.609 115.700 -0.082 0.000 2.605 55 S HA 0.078 4.529 4.470 -0.032 0.000 0.217 55 S C 0.730 175.306 174.600 -0.040 0.000 0.958 55 S CA -0.083 58.094 58.200 -0.039 0.000 0.919 55 S CB 0.083 63.278 63.200 -0.009 0.000 0.780 55 S HN -0.253 7.953 8.310 -0.101 0.044 0.507 56 G N 0.430 109.191 108.800 -0.066 0.000 2.149 56 G HA2 -0.363 3.557 3.960 -0.065 0.000 0.235 56 G HA3 -0.363 3.574 3.960 -0.037 0.000 0.235 56 G C -1.937 172.943 174.900 -0.033 0.000 1.018 56 G CA 0.365 45.434 45.100 -0.051 0.000 0.728 56 G HN -0.526 7.510 8.290 -0.102 0.192 0.508 57 R N -1.498 118.984 120.500 -0.029 0.000 2.215 57 R HA 0.151 4.496 4.340 0.008 0.000 0.336 57 R C -1.236 175.076 176.300 0.020 0.000 0.996 57 R CA -1.947 54.157 56.100 0.007 0.000 0.847 57 R CB 0.731 31.052 30.300 0.035 0.000 1.127 57 R HN -0.301 7.912 8.270 -0.052 0.026 0.465 58 D N 4.948 125.359 120.400 0.018 0.000 2.449 58 D HA -0.258 4.530 4.640 0.004 -0.145 0.236 58 D C -0.153 176.192 176.300 0.076 0.000 1.149 58 D CA 1.093 55.109 54.000 0.026 0.000 0.878 58 D CB 0.929 41.740 40.800 0.018 0.000 1.198 58 D HN 0.208 8.585 8.370 0.012 0.000 0.446 59 E N 2.415 122.673 120.200 0.097 0.000 2.293 59 E HA 0.444 4.899 4.350 0.175 0.000 0.270 59 E C -2.313 174.391 176.600 0.173 0.000 0.879 59 E CA -3.438 53.076 56.400 0.191 0.000 0.756 59 E CB 2.453 32.380 29.700 0.377 0.000 1.208 59 E HN -0.339 8.051 8.360 0.051 0.000 0.428 60 P HA 0.066 4.549 4.420 0.106 0.000 0.269 60 P C -1.645 175.789 177.300 0.224 0.000 1.263 60 P CA -0.019 63.173 63.100 0.153 0.000 0.813 60 P CB -0.461 31.308 31.700 0.115 0.000 0.868 61 C N 1.670 121.071 119.300 0.168 0.000 2.411 61 C HA 0.348 5.138 4.460 0.349 -0.120 0.330 61 C C -1.682 173.384 174.990 0.126 0.000 1.224 61 C CA -3.124 56.011 59.018 0.196 0.000 1.770 61 C CB 3.486 31.269 27.740 0.072 0.000 2.297 61 C HN -0.104 8.189 8.230 0.104 0.000 0.507 62 L N 3.765 125.073 121.223 0.142 0.000 2.476 62 L HA 0.336 4.717 4.340 0.069 0.000 0.269 62 L C -2.026 174.899 176.870 0.093 0.000 0.965 62 L CA -0.932 53.964 54.840 0.093 0.000 0.845 62 L CB 3.797 45.902 42.059 0.078 0.000 1.259 62 L HN 0.689 8.917 8.230 0.200 0.122 0.403 63 L N 6.533 127.796 121.223 0.066 0.000 2.305 63 L HA 0.068 4.458 4.340 0.083 0.000 0.281 63 L C -0.495 176.406 176.870 0.051 0.000 1.085 63 L CA 0.057 54.935 54.840 0.063 0.000 0.813 63 L CB 0.923 43.008 42.059 0.043 0.000 1.157 63 L HN 0.411 8.672 8.230 0.052 0.000 0.436 64 K N 1.851 122.284 120.400 0.055 0.000 2.480 64 K HA 0.294 4.635 4.320 0.035 0.000 0.258 64 K C -2.064 174.562 176.600 0.043 0.000 0.990 64 K CA -2.316 53.996 56.287 0.042 0.000 0.857 64 K CB 3.061 35.584 32.500 0.038 0.000 1.384 64 K HN 0.107 8.397 8.250 0.067 0.000 0.446 65 R N 1.209 121.729 120.500 0.034 0.000 2.216 65 R HA 0.067 4.433 4.340 0.042 0.000 0.332 65 R C -1.059 175.261 176.300 0.034 0.000 1.056 65 R CA -0.953 55.167 56.100 0.034 0.000 0.901 65 R CB -0.625 29.688 30.300 0.021 0.000 1.039 65 R HN 0.330 8.617 8.270 0.027 0.000 0.456 66 L N 7.438 128.692 121.223 0.053 0.000 2.399 66 L HA 0.508 4.873 4.340 0.041 0.000 0.266 66 L C -1.037 175.852 176.870 0.032 0.000 1.114 66 L CA -2.907 51.968 54.840 0.058 0.000 0.804 66 L CB 0.241 42.362 42.059 0.104 0.000 1.146 66 L HN -0.020 8.250 8.230 0.067 0.000 0.451 67 P HA 0.044 4.437 4.420 -0.044 0.000 0.288 67 P C -0.674 176.552 177.300 -0.124 0.000 1.291 67 P CA -0.282 62.796 63.100 -0.036 0.000 0.766 67 P CB 0.578 32.268 31.700 -0.018 0.000 1.242 68 N N -2.943 115.653 118.700 -0.172 0.000 2.708 68 N HA -0.393 4.217 4.740 -0.216 0.000 0.249 68 N C -1.126 173.968 175.510 -0.694 0.000 1.097 68 N CA 1.296 54.146 53.050 -0.333 0.000 0.710 68 N CB -1.707 36.631 38.487 -0.249 0.000 1.032 68 N HN 0.417 8.731 8.380 -0.109 0.000 0.551 69 N N -6.274 112.194 118.700 -0.388 0.000 2.727 69 N HA -0.375 4.282 4.740 -0.138 0.000 0.251 69 N C -1.688 173.654 175.510 -0.280 0.000 1.040 69 N CA 1.435 54.314 53.050 -0.284 0.000 0.712 69 N CB -1.180 37.183 38.487 -0.207 0.000 0.912 69 N HN 0.191 8.403 8.380 -0.230 0.030 0.545 70 H N -3.773 115.305 119.070 0.012 0.000 2.946 70 H HA 0.355 4.922 4.556 0.018 0.000 0.365 70 H C -2.070 173.270 175.328 0.020 0.000 1.197 70 H CA -1.070 54.988 56.048 0.017 0.000 1.131 70 H CB 3.778 33.550 29.762 0.017 0.000 1.849 70 H HN -0.740 7.487 8.280 -0.089 0.000 0.555 71 I N -2.259 118.411 120.570 0.168 0.000 2.607 71 I HA 0.149 4.460 4.170 0.094 -0.084 0.290 71 I C -2.009 174.164 176.117 0.093 0.000 1.129 71 I CA -0.473 60.889 61.300 0.103 0.000 1.042 71 I CB 3.755 41.801 38.000 0.075 0.000 1.242 71 I HN 0.626 8.939 8.210 0.172 0.000 0.421 72 G N 3.702 112.557 108.800 0.093 0.000 2.695 72 G HA2 0.788 4.805 3.960 0.116 0.000 0.290 72 G HA3 0.788 4.964 3.960 0.123 -0.142 0.290 72 G C -3.298 171.682 174.900 0.133 0.000 1.410 72 G CA -1.339 43.831 45.100 0.117 0.000 0.844 72 G HN -0.350 7.991 8.290 0.086 0.000 0.478 73 I N -1.950 118.739 120.570 0.198 0.000 2.664 73 I HA 0.352 4.616 4.170 0.156 0.000 0.308 73 I C -2.531 173.779 176.117 0.321 0.000 0.984 73 I CA -1.760 59.673 61.300 0.222 0.000 1.213 73 I CB 3.275 41.393 38.000 0.197 0.000 1.379 73 I HN -0.376 7.979 8.210 0.242 0.000 0.501 74 S N 4.858 120.723 115.700 0.275 0.000 2.779 74 S HA 0.579 5.413 4.470 0.264 -0.206 0.293 74 S C -1.185 173.598 174.600 0.306 0.000 1.150 74 S CA -1.753 56.592 58.200 0.242 0.000 1.057 74 S CB 0.775 64.033 63.200 0.096 0.000 1.021 74 S HN 0.274 8.603 8.310 0.221 0.114 0.485 75 F N 4.767 124.814 119.950 0.162 0.000 2.629 75 F HA 0.906 5.638 4.527 0.080 -0.157 0.316 75 F C -2.726 173.138 175.800 0.105 0.000 1.081 75 F CA -2.733 55.338 58.000 0.118 0.000 0.954 75 F CB 3.571 42.640 39.000 0.115 0.000 1.337 75 F HN -0.357 8.190 8.300 0.412 0.000 0.474 76 I N 1.124 121.637 120.570 -0.095 0.000 2.313 76 I HA 0.296 4.247 4.170 -0.365 0.000 0.286 76 I C -2.064 173.964 176.117 -0.148 0.000 1.091 76 I CA -2.731 58.440 61.300 -0.215 0.000 1.216 76 I CB 0.024 37.997 38.000 -0.044 0.000 1.434 76 I HN -0.317 8.016 8.210 0.205 0.000 0.487 77 P HA 0.076 4.738 4.420 0.404 0.000 0.271 77 P C -0.405 176.904 177.300 0.015 0.000 1.226 77 P CA -0.537 62.529 63.100 -0.056 0.000 0.765 77 P CB 0.928 32.451 31.700 -0.295 0.000 0.835 78 R N 1.598 122.183 120.500 0.141 0.000 2.175 78 R HA 0.149 4.520 4.340 0.051 0.000 0.202 78 R C -0.310 176.058 176.300 0.112 0.000 1.018 78 R CA 0.569 56.729 56.100 0.100 0.000 1.029 78 R CB 0.706 31.071 30.300 0.108 0.000 0.959 78 R HN 0.480 8.908 8.270 0.264 0.000 0.480 79 E N -1.337 118.982 120.200 0.199 0.000 2.212 79 E HA 0.026 4.452 4.350 0.127 0.000 0.270 79 E C -1.384 175.354 176.600 0.230 0.000 0.956 79 E CA -1.193 55.328 56.400 0.203 0.000 0.825 79 E CB 1.805 31.632 29.700 0.212 0.000 1.167 79 E HN -0.270 8.271 8.360 0.301 0.000 0.400 80 V N -1.379 118.629 119.914 0.157 0.000 2.547 80 V HA 0.394 4.616 4.120 0.100 -0.042 0.299 80 V C -0.742 175.444 176.094 0.153 0.000 1.040 80 V CA -1.865 60.510 62.300 0.124 0.000 0.913 80 V CB 2.001 33.864 31.823 0.068 0.000 0.992 80 V HN -0.054 8.210 8.190 0.123 0.000 0.449 81 G N 5.102 113.999 108.800 0.162 0.000 2.366 81 G HA2 -0.052 3.964 3.960 0.093 0.000 0.190 81 G HA3 -0.052 3.986 3.960 0.129 0.000 0.190 81 G C -2.524 172.480 174.900 0.174 0.000 1.299 81 G CA 0.004 45.189 45.100 0.141 0.000 1.056 81 G HN 0.053 8.323 8.290 0.139 0.103 0.468 82 E N 4.208 124.487 120.200 0.132 0.000 2.035 82 E HA 0.372 4.914 4.350 0.104 -0.129 0.271 82 E C -1.463 175.195 176.600 0.097 0.000 0.953 82 E CA -1.084 55.375 56.400 0.099 0.000 0.777 82 E CB 0.304 30.023 29.700 0.033 0.000 1.104 82 E HN 0.223 8.636 8.360 0.089 0.000 0.408 83 H N 5.573 124.620 119.070 -0.038 0.000 2.487 83 H HA 0.192 4.710 4.556 -0.062 0.000 0.333 83 H C -0.626 174.626 175.328 -0.127 0.000 1.114 83 H CA 0.441 56.440 56.048 -0.082 0.000 1.310 83 H CB 2.263 31.967 29.762 -0.096 0.000 1.462 83 H HN 0.561 8.984 8.280 0.238 0.000 0.516 84 L N 2.467 123.638 121.223 -0.087 0.000 2.319 84 L HA 0.255 4.658 4.340 -0.076 -0.109 0.281 84 L C -1.389 175.406 176.870 -0.125 0.000 1.005 84 L CA -0.790 53.995 54.840 -0.092 0.000 0.828 84 L CB 1.639 43.652 42.059 -0.078 0.000 1.227 84 L HN 0.120 8.255 8.230 -0.158 0.000 0.415 85 V N 5.490 125.323 119.914 -0.134 0.000 2.364 85 V HA 0.319 4.487 4.120 -0.189 -0.161 0.272 85 V C -0.508 175.539 176.094 -0.078 0.000 1.036 85 V CA -1.102 61.106 62.300 -0.154 0.000 0.880 85 V CB 0.544 32.249 31.823 -0.196 0.000 0.991 85 V HN 1.007 9.015 8.190 -0.118 0.111 0.460 86 S N 8.570 124.227 115.700 -0.072 0.000 2.411 86 S HA 0.132 4.624 4.470 0.036 0.000 0.304 86 S C -0.900 173.631 174.600 -0.116 0.000 1.098 86 S CA -0.017 58.155 58.200 -0.047 0.000 1.068 86 S CB 0.086 63.260 63.200 -0.045 0.000 1.032 86 S HN 0.618 8.763 8.310 -0.096 0.108 0.511 87 I N 6.629 127.137 120.570 -0.104 0.000 2.354 87 I HA 0.354 4.658 4.170 -0.110 -0.200 0.286 87 I C -1.023 174.992 176.117 -0.169 0.000 1.007 87 I CA -2.316 58.919 61.300 -0.108 0.000 1.167 87 I CB -0.309 37.665 38.000 -0.044 0.000 1.320 87 I HN 0.199 8.389 8.210 -0.034 0.000 0.458 88 K N 6.036 126.313 120.400 -0.205 0.000 2.409 88 K HA 0.373 4.761 4.320 -0.154 -0.161 0.252 88 K C -2.002 174.539 176.600 -0.098 0.000 1.036 88 K CA -2.020 54.147 56.287 -0.201 0.000 0.871 88 K CB 3.558 35.853 32.500 -0.342 0.000 1.374 88 K HN 0.380 8.528 8.250 -0.171 0.000 0.459 89 K N 1.190 121.553 120.400 -0.062 0.000 2.507 89 K HA 0.249 4.736 4.320 -0.035 -0.188 0.253 89 K C -0.638 175.946 176.600 -0.028 0.000 0.969 89 K CA -0.850 55.416 56.287 -0.034 0.000 0.908 89 K CB 1.095 33.585 32.500 -0.016 0.000 1.127 89 K HN 0.461 8.530 8.250 -0.058 0.146 0.437 90 N N 5.099 123.782 118.700 -0.029 0.000 2.741 90 N HA -0.331 4.397 4.740 -0.020 0.000 0.250 90 N C -0.135 175.362 175.510 -0.022 0.000 1.115 90 N CA 1.558 54.596 53.050 -0.021 0.000 0.724 90 N CB -0.517 37.964 38.487 -0.011 0.000 1.090 90 N HN 0.722 9.083 8.380 -0.032 0.000 0.558 91 G N -4.225 104.552 108.800 -0.038 0.000 2.131 91 G HA2 -0.427 3.502 3.960 -0.052 0.000 0.223 91 G HA3 -0.427 3.522 3.960 -0.019 0.000 0.223 91 G C -1.817 173.072 174.900 -0.018 0.000 0.990 91 G CA 0.224 45.304 45.100 -0.034 0.000 0.671 91 G HN 0.430 8.661 8.290 -0.054 0.026 0.521 92 N N -0.378 118.307 118.700 -0.024 0.000 2.576 92 N HA 0.162 4.933 4.740 0.051 0.000 0.269 92 N C -0.706 174.816 175.510 0.019 0.000 1.058 92 N CA -1.014 52.047 53.050 0.017 0.000 0.860 92 N CB 1.655 40.153 38.487 0.019 0.000 1.249 92 N HN -0.281 8.018 8.380 -0.042 0.056 0.525 93 H N 4.626 123.690 119.070 -0.011 0.000 3.163 93 H HA -0.361 4.310 4.556 -0.015 -0.124 0.321 93 H C 0.035 175.357 175.328 -0.010 0.000 1.006 93 H CA 2.131 58.171 56.048 -0.013 0.000 1.344 93 H CB 0.284 30.037 29.762 -0.015 0.000 1.272 93 H HN 0.514 8.915 8.280 0.202 0.000 0.594 94 V N 0.119 120.083 119.914 0.083 0.000 3.302 94 V HA 0.352 4.499 4.120 0.045 0.000 0.316 94 V C -1.192 174.938 176.094 0.059 0.000 1.111 94 V CA -2.696 59.635 62.300 0.050 0.000 1.029 94 V CB 1.480 33.313 31.823 0.017 0.000 1.170 94 V HN 0.334 8.556 8.190 0.052 0.000 0.452 95 A N -0.287 122.554 122.820 0.036 0.000 2.462 95 A HA -0.064 4.272 4.320 0.028 0.000 0.243 95 A C -0.417 177.183 177.584 0.025 0.000 1.076 95 A CA 0.998 53.052 52.037 0.027 0.000 0.773 95 A CB -0.330 18.682 19.000 0.019 0.000 1.010 95 A HN 0.122 8.289 8.150 0.028 0.000 0.493 96 N N -3.198 115.514 118.700 0.020 0.000 2.776 96 N HA -0.397 4.348 4.740 0.008 0.000 0.250 96 N C -1.824 173.697 175.510 0.020 0.000 1.112 96 N CA 1.273 54.332 53.050 0.014 0.000 0.733 96 N CB -1.603 36.891 38.487 0.010 0.000 1.097 96 N HN 0.360 8.750 8.380 0.016 0.000 0.558 97 S N -0.947 114.779 115.700 0.043 0.000 2.542 97 S HA 0.389 4.995 4.470 0.044 -0.109 0.293 97 S C -2.243 172.415 174.600 0.096 0.000 1.089 97 S CA -2.903 55.346 58.200 0.081 0.000 0.961 97 S CB 1.909 65.184 63.200 0.125 0.000 1.062 97 S HN -0.822 7.484 8.310 0.046 0.031 0.483 98 P HA 0.106 4.651 4.420 0.076 -0.079 0.271 98 P C -1.162 176.138 177.300 0.000 0.000 1.216 98 P CA -0.624 62.512 63.100 0.059 0.000 0.776 98 P CB 0.672 32.400 31.700 0.046 0.000 0.881 99 V N 3.749 123.648 119.914 -0.025 0.000 2.508 99 V HA -0.057 4.137 4.120 -0.029 -0.092 0.281 99 V C 0.422 176.471 176.094 -0.075 0.000 1.041 99 V CA 0.001 62.273 62.300 -0.047 0.000 1.016 99 V CB -0.298 31.490 31.823 -0.058 0.000 0.984 99 V HN 0.358 8.531 8.190 -0.028 0.000 0.478 100 S N 7.114 122.779 115.700 -0.058 0.000 2.537 100 S HA 0.606 5.213 4.470 -0.061 -0.173 0.275 100 S C -0.365 174.188 174.600 -0.079 0.000 1.272 100 S CA -0.985 57.181 58.200 -0.057 0.000 1.050 100 S CB 0.853 64.035 63.200 -0.030 0.000 0.961 100 S HN 0.139 8.425 8.310 -0.041 0.000 0.496 101 I N 4.136 124.652 120.570 -0.090 0.000 2.686 101 I HA 0.260 4.370 4.170 -0.100 0.000 0.295 101 I C -1.944 174.158 176.117 -0.025 0.000 1.114 101 I CA -0.348 60.875 61.300 -0.129 0.000 1.038 101 I CB 4.293 42.056 38.000 -0.395 0.000 1.238 101 I HN 0.499 8.675 8.210 -0.057 0.000 0.420 102 M N 6.096 125.705 119.600 0.015 0.000 2.129 102 M HA 0.597 5.312 4.480 0.067 -0.195 0.348 102 M C -1.276 175.069 176.300 0.075 0.000 1.116 102 M CA -1.034 54.300 55.300 0.056 0.000 1.022 102 M CB 1.103 33.736 32.600 0.055 0.000 1.599 102 M HN 0.300 8.603 8.290 0.021 0.000 0.449 103 V N 8.317 128.269 119.914 0.063 0.000 2.417 103 V HA 0.349 4.511 4.120 0.069 0.000 0.291 103 V C -1.844 174.277 176.094 0.046 0.000 1.024 103 V CA -0.897 61.426 62.300 0.038 0.000 0.861 103 V CB 1.438 33.215 31.823 -0.077 0.000 0.985 103 V HN 0.922 9.164 8.190 0.086 0.000 0.436 104 V N 2.048 121.983 119.914 0.036 0.000 2.925 104 V HA 0.342 4.483 4.120 0.035 0.000 0.311 104 V C -1.577 174.526 176.094 0.014 0.000 1.104 104 V CA -3.071 59.247 62.300 0.029 0.000 0.954 104 V CB 3.269 35.110 31.823 0.030 0.000 1.022 104 V HN 0.143 8.355 8.190 0.037 0.000 0.427 105 Q N 4.820 124.628 119.800 0.013 0.000 2.297 105 Q HA 0.018 4.356 4.340 -0.003 0.000 0.267 105 Q C 0.269 176.269 176.000 -0.001 0.000 1.006 105 Q CA 1.037 56.842 55.803 0.004 0.000 0.896 105 Q CB -0.097 28.646 28.738 0.008 0.000 1.186 105 Q HN 0.312 8.594 8.270 0.020 0.000 0.392 106 S N 3.567 119.262 115.700 -0.009 0.000 2.345 106 S HA -0.181 4.284 4.470 -0.009 0.000 0.219 106 S C 0.174 174.769 174.600 -0.008 0.000 1.031 106 S CA 1.114 59.307 58.200 -0.012 0.000 0.984 106 S CB 0.567 63.754 63.200 -0.022 0.000 0.874 106 S HN 0.120 8.421 8.310 -0.015 0.000 0.451 107 E N 0.327 120.521 120.200 -0.009 0.000 2.288 107 E HA 0.107 4.455 4.350 -0.004 0.000 0.268 107 E C -1.613 174.985 176.600 -0.003 0.000 0.885 107 E CA -1.195 55.202 56.400 -0.006 0.000 0.767 107 E CB 1.757 31.452 29.700 -0.008 0.000 1.220 107 E HN -0.502 7.852 8.360 -0.011 0.000 0.427 108 I N 3.966 124.536 120.570 -0.000 0.000 2.372 108 I HA -0.113 4.059 4.170 0.003 0.000 0.298 108 I C -0.421 175.697 176.117 0.001 0.000 1.137 108 I CA 0.271 61.572 61.300 0.002 0.000 1.314 108 I CB -0.523 37.479 38.000 0.004 0.000 1.444 108 I HN 0.242 8.452 8.210 -0.000 0.000 0.541 109 G N 7.041 115.841 108.800 0.001 0.000 2.717 109 G HA2 0.093 4.054 3.960 0.002 0.000 0.300 109 G HA3 0.093 4.052 3.960 -0.001 0.000 0.300 109 G C -2.393 172.508 174.900 0.001 0.000 1.424 109 G CA -0.152 44.949 45.100 0.001 0.000 1.033 109 G HN -0.359 7.932 8.290 0.002 0.000 0.577 110 D N 1.854 122.256 120.400 0.003 0.000 2.422 110 D HA 0.010 4.653 4.640 0.005 0.000 0.227 110 D C 0.317 176.618 176.300 0.002 0.000 1.190 110 D CA 0.012 54.014 54.000 0.004 0.000 0.905 110 D CB 0.301 41.104 40.800 0.006 0.000 1.034 110 D HN 0.176 8.548 8.370 0.003 0.000 0.507 111 S N 3.571 119.271 115.700 0.000 0.000 3.749 111 S HA -0.336 4.131 4.470 -0.004 0.000 0.348 111 S C -0.317 174.281 174.600 -0.003 0.000 1.045 111 S CA 0.415 58.614 58.200 -0.002 0.000 1.051 111 S CB -0.741 62.459 63.200 0.001 0.000 0.898 111 S HN 0.377 8.687 8.310 0.000 0.000 0.472 112 G N -0.237 108.560 108.800 -0.004 0.000 2.725 112 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.220 112 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.220 112 G C -2.945 171.954 174.900 -0.003 0.000 1.357 112 G CA -0.748 44.349 45.100 -0.005 0.000 0.866 112 G HN -0.484 7.803 8.290 -0.005 0.000 0.548 113 P HA 0.052 4.471 4.420 -0.001 0.000 0.268 113 P C -1.430 175.870 177.300 -0.001 0.000 1.282 113 P CA 0.238 63.337 63.100 -0.001 0.000 0.880 113 P CB -1.000 30.699 31.700 -0.002 0.000 0.971 114 S N 4.091 119.791 115.700 0.000 0.000 2.548 114 S HA 0.088 4.558 4.470 0.001 0.000 0.278 114 S C -0.268 174.333 174.600 0.002 0.000 1.150 114 S CA -0.593 57.607 58.200 0.001 0.000 0.907 114 S CB 1.691 64.892 63.200 0.001 0.000 1.108 114 S HN -0.330 7.981 8.310 0.001 0.000 0.459 115 S N 2.577 118.278 115.700 0.002 0.000 2.589 115 S HA -0.019 4.453 4.470 0.002 0.000 0.256 115 S C 0.915 175.516 174.600 0.003 0.000 1.383 115 S CA 0.236 58.437 58.200 0.002 0.000 0.983 115 S CB 0.420 63.622 63.200 0.002 0.000 0.908 115 S HN 0.131 8.442 8.310 0.002 0.000 0.572 116 G N 0.000 108.802 108.800 0.003 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 116 G CA 0.000 45.102 45.100 0.004 0.000 0.502 116 G HN 0.000 8.292 8.290 0.003 0.000 0.925