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 1wxa_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSGG TLRIYADSLK PNIPYKTILL STTDTADFAV AESLEKYGLE DATA SEQUENCE KENPKDYCIA RVMLPPGAQH SDERGAKEII LDDDECPLQI FREWPSDKGI DATA SEQUENCE LVFQLKRRPP 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.004 0.000 0.502 2 S N -0.006 115.697 115.700 0.006 0.000 2.570 2 S HA 0.092 4.564 4.470 0.003 0.000 0.286 2 S C -1.102 173.501 174.600 0.004 0.000 1.143 2 S CA -0.375 57.828 58.200 0.005 0.000 0.921 2 S CB 0.926 64.132 63.200 0.010 0.000 1.108 2 S HN 0.012 8.326 8.310 0.006 0.000 0.456 3 S N 4.827 120.527 115.700 0.000 0.000 2.457 3 S HA 0.526 4.997 4.470 0.001 0.000 0.289 3 S C -0.411 174.187 174.600 -0.003 0.000 1.163 3 S CA -0.309 57.890 58.200 -0.001 0.000 1.078 3 S CB 0.760 63.958 63.200 -0.003 0.000 0.987 3 S HN 0.294 8.603 8.310 -0.001 0.000 0.482 4 G N 1.444 110.243 108.800 -0.001 0.000 2.753 4 G HA2 0.078 4.031 3.960 -0.010 0.000 0.303 4 G HA3 0.078 4.036 3.960 -0.003 0.000 0.303 4 G C -1.472 173.427 174.900 -0.002 0.000 1.242 4 G CA -0.051 45.046 45.100 -0.004 0.000 0.810 4 G HN 0.054 8.344 8.290 0.001 0.000 0.515 5 S N -0.321 115.378 115.700 -0.001 0.000 3.454 5 S HA -0.255 4.216 4.470 0.001 0.000 0.508 5 S C -1.467 173.131 174.600 -0.002 0.000 0.738 5 S CA 0.369 58.569 58.200 0.001 0.000 1.383 5 S CB -0.694 62.509 63.200 0.004 0.000 0.945 5 S HN 0.264 8.572 8.310 -0.003 0.000 0.768 6 S N 6.298 121.996 115.700 -0.004 0.000 2.546 6 S HA 0.115 4.584 4.470 -0.002 0.000 0.272 6 S C 0.023 174.621 174.600 -0.003 0.000 1.140 6 S CA -0.784 57.414 58.200 -0.004 0.000 0.920 6 S CB 2.189 65.385 63.200 -0.005 0.000 1.083 6 S HN -0.280 8.026 8.310 -0.006 0.000 0.476 7 G N 5.689 114.488 108.800 -0.000 0.000 2.595 7 G HA2 -0.254 3.708 3.960 0.003 0.000 0.297 7 G HA3 -0.254 3.707 3.960 0.002 0.000 0.297 7 G C -0.584 174.318 174.900 0.003 0.000 1.181 7 G CA 0.539 45.640 45.100 0.002 0.000 0.963 7 G HN 0.285 8.575 8.290 0.000 0.000 0.541 8 S N 2.002 117.704 115.700 0.004 0.000 3.448 8 S HA 0.013 4.485 4.470 0.003 0.000 0.254 8 S C 1.830 176.431 174.600 0.002 0.000 1.102 8 S CA 0.282 58.484 58.200 0.005 0.000 0.797 8 S CB 0.617 63.823 63.200 0.011 0.000 0.891 8 S HN 0.242 8.554 8.310 0.003 0.000 0.474 9 G N 2.977 111.779 108.800 0.002 0.000 4.890 9 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.221 9 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.221 9 G C -1.552 173.350 174.900 0.003 0.000 1.472 9 G CA 0.211 45.309 45.100 -0.004 0.000 0.962 9 G HN -0.039 8.255 8.290 0.006 0.000 0.671 10 G N -1.027 107.772 108.800 -0.001 0.000 2.339 10 G HA2 -0.027 3.940 3.960 0.012 0.000 0.302 10 G HA3 -0.027 3.934 3.960 0.003 0.000 0.302 10 G C -3.225 171.658 174.900 -0.028 0.000 1.425 10 G CA -0.349 44.750 45.100 -0.002 0.000 0.899 10 G HN -0.705 7.549 8.290 -0.005 0.034 0.619 11 T N -1.888 112.632 114.554 -0.056 0.000 2.907 11 T HA 0.490 4.941 4.350 -0.068 -0.142 0.292 11 T C -1.298 173.308 174.700 -0.156 0.000 1.043 11 T CA -1.741 60.309 62.100 -0.084 0.000 1.003 11 T CB 3.407 72.237 68.868 -0.063 0.000 1.084 11 T HN -0.010 8.195 8.240 -0.058 0.000 0.483 12 L N 1.568 122.702 121.223 -0.148 0.000 2.438 12 L HA 0.333 4.525 4.340 -0.247 0.000 0.270 12 L C -1.588 175.188 176.870 -0.157 0.000 0.972 12 L CA -0.861 53.871 54.840 -0.180 0.000 0.831 12 L CB 3.955 45.904 42.059 -0.182 0.000 1.273 12 L HN -0.063 8.099 8.230 -0.114 0.000 0.405 13 R N 5.383 125.771 120.500 -0.187 0.000 2.248 13 R HA 0.183 4.529 4.340 -0.222 -0.139 0.337 13 R C -0.570 175.512 176.300 -0.365 0.000 1.106 13 R CA -0.104 55.807 56.100 -0.316 0.000 0.959 13 R CB -0.001 30.002 30.300 -0.495 0.000 1.075 13 R HN 0.385 8.546 8.270 -0.183 0.000 0.480 14 I N 6.200 126.632 120.570 -0.229 0.000 2.268 14 I HA 0.194 4.594 4.170 0.043 -0.205 0.290 14 I C 0.009 176.132 176.117 0.009 0.000 1.125 14 I CA -3.363 57.903 61.300 -0.056 0.000 1.236 14 I CB -2.254 35.744 38.000 -0.004 0.000 1.469 14 I HN 1.019 9.003 8.210 -0.201 0.105 0.512 15 Y N 6.479 126.889 120.300 0.184 0.000 2.163 15 Y HA -0.334 4.372 4.550 0.261 0.000 0.288 15 Y C 0.928 176.947 175.900 0.199 0.000 1.136 15 Y CA 2.142 60.362 58.100 0.200 0.000 1.147 15 Y CB 0.119 38.653 38.460 0.124 0.000 0.987 15 Y HN -0.316 8.136 8.280 0.125 -0.098 0.509 16 A N -1.743 121.261 122.820 0.306 0.000 2.312 16 A HA -0.333 4.097 4.320 0.107 -0.046 0.286 16 A C -1.357 176.253 177.584 0.044 0.000 1.425 16 A CA 0.118 52.239 52.037 0.140 0.000 0.748 16 A CB -0.843 18.235 19.000 0.129 0.000 1.126 16 A HN -0.344 8.155 8.150 0.327 -0.153 0.368 17 D N -0.045 120.398 120.400 0.073 0.000 2.508 17 D HA -0.070 4.583 4.640 0.021 0.000 0.224 17 D C -0.446 175.833 176.300 -0.035 0.000 1.171 17 D CA 0.895 54.908 54.000 0.022 0.000 1.006 17 D CB -1.170 39.648 40.800 0.030 0.000 1.073 17 D HN 0.210 8.645 8.370 0.108 0.000 0.513 18 S N 1.960 117.607 115.700 -0.088 0.000 6.757 18 S HA -0.071 4.350 4.470 -0.080 0.000 0.075 18 S C 0.473 174.976 174.600 -0.162 0.000 1.317 18 S CA 1.043 59.181 58.200 -0.102 0.000 1.266 18 S CB 0.489 63.639 63.200 -0.082 0.000 1.612 18 S HN -0.074 8.136 8.310 -0.130 0.021 0.531 19 L N 2.044 123.131 121.223 -0.226 0.000 2.131 19 L HA -0.227 3.951 4.340 -0.269 0.000 0.210 19 L C -0.127 176.536 176.870 -0.344 0.000 1.092 19 L CA 1.551 56.205 54.840 -0.310 0.000 0.759 19 L CB 0.708 42.526 42.059 -0.400 0.000 0.903 19 L HN 0.096 8.200 8.230 -0.210 0.000 0.435 20 K N -2.587 117.559 120.400 -0.423 0.000 2.723 20 K HA 0.370 4.518 4.320 -0.287 0.000 0.229 20 K C -2.501 173.946 176.600 -0.255 0.000 1.022 20 K CA -2.149 53.879 56.287 -0.432 0.000 1.045 20 K CB 0.455 32.439 32.500 -0.860 0.000 1.227 20 K HN -0.916 7.083 8.250 -0.404 0.009 0.516 21 P HA 0.006 4.398 4.420 -0.047 0.000 0.218 21 P C 0.363 177.650 177.300 -0.022 0.000 1.152 21 P CA 1.116 64.179 63.100 -0.061 0.000 0.826 21 P CB 0.440 32.109 31.700 -0.050 0.000 0.790 22 N N -0.756 117.926 118.700 -0.029 0.000 2.036 22 N HA -0.260 4.482 4.740 0.004 0.000 0.199 22 N C -0.043 175.488 175.510 0.037 0.000 1.036 22 N CA 1.959 55.010 53.050 0.002 0.000 0.870 22 N CB -0.223 38.263 38.487 -0.002 0.000 1.055 22 N HN 0.265 8.613 8.380 -0.054 0.000 0.436 23 I N 0.332 120.939 120.570 0.063 0.000 2.575 23 I HA 0.014 4.240 4.170 0.093 0.000 0.285 23 I C -1.749 174.468 176.117 0.166 0.000 1.085 23 I CA -2.211 59.172 61.300 0.139 0.000 1.403 23 I CB -0.028 38.151 38.000 0.297 0.000 1.409 23 I HN -0.348 7.880 8.210 0.030 0.000 0.557 24 P HA -0.014 4.537 4.420 0.218 0.000 0.203 24 P C -1.295 176.223 177.300 0.363 0.000 1.211 24 P CA 1.149 64.400 63.100 0.252 0.000 0.913 24 P CB 0.729 32.611 31.700 0.303 0.000 0.745 25 Y N -6.322 114.060 120.300 0.137 0.000 2.576 25 Y HA 0.221 4.853 4.550 0.138 0.000 0.346 25 Y C -1.746 174.104 175.900 -0.083 0.000 1.018 25 Y CA -2.819 55.314 58.100 0.056 0.000 1.050 25 Y CB 2.424 40.880 38.460 -0.007 0.000 1.280 25 Y HN -0.639 7.763 8.280 0.204 0.000 0.474 26 K N 1.109 121.359 120.400 -0.250 0.000 2.371 26 K HA 0.409 4.382 4.320 -0.579 0.000 0.251 26 K C -1.474 174.966 176.600 -0.268 0.000 0.934 26 K CA -1.986 54.037 56.287 -0.440 0.000 0.798 26 K CB 4.098 36.184 32.500 -0.692 0.000 1.204 26 K HN 0.200 8.269 8.250 -0.104 0.119 0.427 27 T N 0.394 114.798 114.554 -0.251 0.000 2.881 27 T HA 0.802 5.312 4.350 -0.139 -0.244 0.291 27 T C -0.811 173.803 174.700 -0.143 0.000 0.990 27 T CA -1.322 60.691 62.100 -0.145 0.000 0.976 27 T CB 1.082 69.918 68.868 -0.053 0.000 0.970 27 T HN 0.188 8.243 8.240 -0.309 0.000 0.438 28 I N -0.372 120.125 120.570 -0.121 0.000 2.740 28 I HA 0.516 4.630 4.170 -0.095 0.000 0.303 28 I C -1.487 174.601 176.117 -0.049 0.000 1.044 28 I CA -2.292 58.953 61.300 -0.091 0.000 1.064 28 I CB 3.218 41.156 38.000 -0.103 0.000 1.249 28 I HN -0.201 7.938 8.210 -0.118 0.000 0.433 29 L N 2.849 124.061 121.223 -0.018 0.000 2.485 29 L HA 0.078 4.542 4.340 -0.016 -0.134 0.279 29 L C -0.500 176.394 176.870 0.040 0.000 1.124 29 L CA 0.263 55.105 54.840 0.004 0.000 0.888 29 L CB -1.936 40.129 42.059 0.011 0.000 1.217 29 L HN 0.134 8.353 8.230 -0.020 0.000 0.464 30 L N 6.350 127.575 121.223 0.002 0.000 2.332 30 L HA 0.291 4.664 4.340 0.054 0.000 0.269 30 L C -0.960 175.889 176.870 -0.035 0.000 1.016 30 L CA -1.149 53.690 54.840 -0.002 0.000 0.809 30 L CB 4.201 46.233 42.059 -0.044 0.000 1.280 30 L HN -0.051 8.076 8.230 -0.026 0.088 0.447 31 S N -1.435 114.223 115.700 -0.069 0.000 2.677 31 S HA 0.342 4.786 4.470 -0.042 0.000 0.304 31 S C -0.216 174.347 174.600 -0.062 0.000 1.108 31 S CA -1.621 56.537 58.200 -0.070 0.000 0.944 31 S CB 2.622 65.759 63.200 -0.106 0.000 1.127 31 S HN -0.251 8.126 8.310 -0.096 -0.124 0.511 32 T N -1.319 113.213 114.554 -0.036 0.000 3.607 32 T HA 0.101 4.447 4.350 -0.008 0.000 0.225 32 T C -0.380 174.300 174.700 -0.034 0.000 0.904 32 T CA 0.721 62.812 62.100 -0.016 0.000 0.962 32 T CB -1.475 67.400 68.868 0.013 0.000 1.221 32 T HN 0.585 8.807 8.240 -0.030 0.000 0.641 33 T N 0.177 114.689 114.554 -0.068 0.000 3.647 33 T HA 0.002 4.321 4.350 -0.052 0.000 0.301 33 T C -1.470 173.159 174.700 -0.117 0.000 0.876 33 T CA 0.941 62.994 62.100 -0.079 0.000 1.051 33 T CB 1.441 70.260 68.868 -0.082 0.000 1.154 33 T HN -0.342 7.758 8.240 -0.090 0.085 0.547 34 D N 1.643 121.931 120.400 -0.187 0.000 2.405 34 D HA -0.112 4.320 4.640 -0.346 0.000 0.232 34 D C -0.357 175.865 176.300 -0.129 0.000 1.240 34 D CA 1.614 55.450 54.000 -0.272 0.000 0.881 34 D CB 0.845 41.408 40.800 -0.394 0.000 1.222 34 D HN -0.356 7.897 8.370 -0.195 0.000 0.482 35 T N -6.781 107.728 114.554 -0.074 0.000 2.876 35 T HA 0.789 5.396 4.350 -0.023 -0.271 0.277 35 T C 0.747 175.475 174.700 0.047 0.000 0.997 35 T CA -1.908 60.191 62.100 -0.003 0.000 0.966 35 T CB 2.488 71.366 68.868 0.016 0.000 1.312 35 T HN -0.364 7.822 8.240 -0.091 0.000 0.598 36 A N -0.687 122.155 122.820 0.036 0.000 1.874 36 A HA -0.207 4.118 4.320 0.008 0.000 0.214 36 A C 1.530 179.159 177.584 0.075 0.000 1.189 36 A CA 3.109 55.169 52.037 0.037 0.000 0.615 36 A CB -0.437 18.582 19.000 0.032 0.000 0.830 36 A HN -0.012 8.155 8.150 0.028 0.000 0.443 37 D N -0.409 120.037 120.400 0.077 0.000 2.154 37 D HA -0.367 4.304 4.640 0.052 0.000 0.190 37 D C 1.405 177.759 176.300 0.091 0.000 1.003 37 D CA 3.392 57.435 54.000 0.072 0.000 0.849 37 D CB -0.420 40.420 40.800 0.065 0.000 0.942 37 D HN -0.514 7.894 8.370 0.064 0.000 0.446 38 F N -0.013 119.926 119.950 -0.019 0.000 2.043 38 F HA -0.477 4.039 4.527 -0.019 0.000 0.297 38 F C 0.868 176.652 175.800 -0.027 0.000 1.121 38 F CA 3.437 61.423 58.000 -0.024 0.000 1.199 38 F CB -0.167 38.813 39.000 -0.032 0.000 0.968 38 F HN -0.915 7.545 8.300 0.266 0.000 0.478 39 A N -0.774 122.151 122.820 0.174 0.000 1.873 39 A HA -0.477 3.836 4.320 -0.010 0.000 0.218 39 A C 1.682 179.237 177.584 -0.048 0.000 1.193 39 A CA 3.249 55.306 52.037 0.033 0.000 0.629 39 A CB -0.830 18.198 19.000 0.047 0.000 0.826 39 A HN -0.608 7.725 8.150 0.304 0.000 0.447 40 V N -0.147 119.772 119.914 0.008 0.000 2.222 40 V HA -0.622 3.541 4.120 0.071 0.000 0.252 40 V C 1.882 177.981 176.094 0.008 0.000 1.060 40 V CA 4.456 66.782 62.300 0.044 0.000 1.027 40 V CB -0.851 31.020 31.823 0.080 0.000 0.644 40 V HN 0.571 8.663 8.190 0.038 0.121 0.448 41 A N -0.664 122.127 122.820 -0.050 0.000 1.869 41 A HA -0.520 3.785 4.320 -0.025 0.000 0.218 41 A C 1.923 179.427 177.584 -0.134 0.000 1.203 41 A CA 3.439 55.423 52.037 -0.088 0.000 0.638 41 A CB -0.823 18.092 19.000 -0.143 0.000 0.831 41 A HN 0.306 8.425 8.150 -0.050 0.000 0.450 42 E N -1.582 118.459 120.200 -0.265 0.000 2.035 42 E HA -0.470 3.718 4.350 -0.271 0.000 0.204 42 E C 2.730 179.237 176.600 -0.156 0.000 1.025 42 E CA 2.935 59.173 56.400 -0.271 0.000 0.835 42 E CB -0.660 28.815 29.700 -0.376 0.000 0.764 42 E HN 0.001 8.132 8.360 -0.380 0.000 0.457 43 S N -0.242 115.391 115.700 -0.111 0.000 2.372 43 S HA -0.335 4.023 4.470 -0.188 0.000 0.227 43 S C 2.166 176.785 174.600 0.032 0.000 1.044 43 S CA 3.163 61.320 58.200 -0.073 0.000 1.050 43 S CB -0.436 62.783 63.200 0.033 0.000 0.901 43 S HN 0.311 8.443 8.310 -0.107 0.114 0.447 44 L N 0.173 121.450 121.223 0.091 0.000 1.944 44 L HA -0.501 3.984 4.340 0.241 0.000 0.218 44 L C 2.430 179.350 176.870 0.084 0.000 1.075 44 L CA 3.549 58.476 54.840 0.145 0.000 0.767 44 L CB -0.426 41.715 42.059 0.137 0.000 0.890 44 L HN 0.518 8.611 8.230 0.058 0.172 0.434 45 E N -1.040 119.162 120.200 0.004 0.000 2.108 45 E HA -0.524 3.825 4.350 -0.003 0.000 0.203 45 E C 2.390 178.964 176.600 -0.043 0.000 1.022 45 E CA 2.979 59.363 56.400 -0.026 0.000 0.823 45 E CB -0.424 29.235 29.700 -0.068 0.000 0.744 45 E HN 0.149 8.496 8.360 -0.021 0.000 0.456 46 K N -1.496 118.841 120.400 -0.105 0.000 1.988 46 K HA -0.325 3.899 4.320 -0.159 0.000 0.221 46 K C 2.758 179.271 176.600 -0.145 0.000 1.053 46 K CA 2.534 58.708 56.287 -0.189 0.000 0.959 46 K CB -0.351 31.950 32.500 -0.333 0.000 0.728 46 K HN 0.194 8.273 8.250 -0.120 0.100 0.447 47 Y N -4.124 116.137 120.300 -0.065 0.000 2.365 47 Y HA -0.333 4.177 4.550 -0.066 0.000 0.287 47 Y C 0.520 176.394 175.900 -0.044 0.000 1.162 47 Y CA 1.851 59.916 58.100 -0.058 0.000 1.260 47 Y CB 0.520 38.949 38.460 -0.052 0.000 0.976 47 Y HN -0.284 7.909 8.280 -0.146 0.000 0.548 48 G N -4.531 104.333 108.800 0.106 0.000 2.181 48 G HA2 -0.285 3.765 3.960 0.023 0.000 0.152 48 G HA3 -0.285 3.705 3.960 0.049 0.000 0.152 48 G C -0.136 174.799 174.900 0.058 0.000 1.026 48 G CA -0.351 44.782 45.100 0.055 0.000 0.699 48 G HN -0.292 7.878 8.290 0.084 0.171 0.497 49 L N 0.384 121.654 121.223 0.077 0.000 3.048 49 L HA 0.267 4.645 4.340 0.063 0.000 0.234 49 L C 0.003 176.907 176.870 0.057 0.000 1.318 49 L CA -0.959 53.928 54.840 0.078 0.000 1.109 49 L CB -0.995 41.133 42.059 0.115 0.000 1.480 49 L HN 0.204 8.350 8.230 0.093 0.139 0.495 50 E N -1.432 118.785 120.200 0.028 0.000 2.422 50 E HA 0.016 4.368 4.350 0.003 0.000 0.267 50 E C -0.513 176.091 176.600 0.007 0.000 1.466 50 E CA 0.250 56.654 56.400 0.007 0.000 1.767 50 E CB -1.465 28.231 29.700 -0.007 0.000 1.471 50 E HN 0.247 8.565 8.360 0.024 0.057 0.446 51 K N -1.776 118.635 120.400 0.018 0.000 3.055 51 K HA 0.006 4.325 4.320 -0.002 0.000 0.190 51 K C -0.651 175.955 176.600 0.009 0.000 1.786 51 K CA 0.410 56.703 56.287 0.010 0.000 1.423 51 K CB 1.485 33.992 32.500 0.012 0.000 2.075 51 K HN -0.265 7.912 8.250 0.037 0.095 0.629 52 E N 0.035 120.262 120.200 0.045 0.000 2.492 52 E HA -0.242 4.127 4.350 0.033 0.000 0.266 52 E C -0.522 176.037 176.600 -0.068 0.000 1.187 52 E CA 0.782 57.213 56.400 0.052 0.000 1.036 52 E CB 0.254 30.109 29.700 0.259 0.000 0.994 52 E HN -0.242 8.159 8.360 0.069 0.000 0.468 53 N N 1.097 119.653 118.700 -0.241 0.000 2.420 53 N HA 0.206 4.837 4.740 -0.183 0.000 0.249 53 N C -0.499 174.695 175.510 -0.527 0.000 1.033 53 N CA -1.461 51.398 53.050 -0.319 0.000 0.944 53 N CB 0.963 39.267 38.487 -0.305 0.000 1.113 53 N HN 0.245 8.456 8.380 -0.281 0.000 0.502 54 P HA -0.027 4.328 4.420 -0.109 0.000 0.231 54 P C 0.374 177.591 177.300 -0.139 0.000 1.168 54 P CA 1.367 64.381 63.100 -0.143 0.000 0.779 54 P CB 0.392 32.066 31.700 -0.042 0.000 0.844 55 K N -4.146 116.154 120.400 -0.166 0.000 2.296 55 K HA -0.179 4.108 4.320 -0.056 0.000 0.200 55 K C 1.206 177.731 176.600 -0.126 0.000 1.048 55 K CA 2.660 58.884 56.287 -0.106 0.000 0.966 55 K CB -0.343 32.108 32.500 -0.082 0.000 0.754 55 K HN 0.090 8.189 8.250 -0.187 0.040 0.466 56 D N -1.220 119.015 120.400 -0.275 0.000 2.137 56 D HA -0.075 4.498 4.640 -0.111 0.000 0.202 56 D C 0.358 176.639 176.300 -0.031 0.000 0.970 56 D CA 2.215 56.075 54.000 -0.235 0.000 0.837 56 D CB 0.691 41.229 40.800 -0.437 0.000 0.981 56 D HN -0.727 7.241 8.370 -0.432 0.143 0.475 57 Y N -3.155 117.151 120.300 0.009 0.000 2.301 57 Y HA -0.049 4.509 4.550 0.014 0.000 0.325 57 Y C -0.660 175.253 175.900 0.021 0.000 1.203 57 Y CA -0.615 57.494 58.100 0.014 0.000 1.255 57 Y CB 0.409 38.877 38.460 0.013 0.000 1.232 57 Y HN -0.896 7.068 8.280 -0.526 0.000 0.501 58 C N -2.936 116.482 119.300 0.196 0.000 3.256 58 C HA 0.249 4.776 4.460 0.112 0.000 0.361 58 C C -1.981 173.081 174.990 0.121 0.000 1.665 58 C CA -3.069 56.024 59.018 0.126 0.000 1.445 58 C CB 2.915 30.712 27.740 0.096 0.000 2.144 58 C HN 0.082 8.429 8.230 0.196 0.000 0.448 59 I N 0.294 120.931 120.570 0.111 0.000 2.388 59 I HA 0.381 4.785 4.170 0.146 -0.146 0.281 59 I C -1.192 175.034 176.117 0.183 0.000 1.046 59 I CA -1.512 59.873 61.300 0.143 0.000 1.187 59 I CB -0.934 37.123 38.000 0.096 0.000 1.351 59 I HN 0.322 8.591 8.210 0.098 0.000 0.472 60 A N 8.061 130.974 122.820 0.155 0.000 2.269 60 A HA 0.275 4.655 4.320 0.101 0.000 0.302 60 A C -1.701 175.936 177.584 0.089 0.000 1.266 60 A CA -1.301 50.800 52.037 0.107 0.000 0.894 60 A CB 1.017 20.053 19.000 0.061 0.000 1.147 60 A HN 0.519 8.751 8.150 0.136 0.000 0.537 61 R N 4.274 124.783 120.500 0.015 0.000 2.308 61 R HA 0.757 5.064 4.340 -0.379 -0.195 0.305 61 R C -0.866 175.280 176.300 -0.258 0.000 1.053 61 R CA -1.548 54.383 56.100 -0.282 0.000 0.957 61 R CB 0.975 30.998 30.300 -0.461 0.000 1.022 61 R HN -0.287 8.009 8.270 0.043 0.000 0.461 62 V N 4.866 124.597 119.914 -0.304 0.000 2.347 62 V HA 0.188 4.226 4.120 -0.137 0.000 0.280 62 V C -1.475 174.486 176.094 -0.222 0.000 1.021 62 V CA -0.717 61.467 62.300 -0.193 0.000 0.847 62 V CB 1.127 32.875 31.823 -0.125 0.000 0.990 62 V HN 1.145 8.968 8.190 -0.389 0.134 0.444 63 M N 7.115 126.637 119.600 -0.130 0.000 2.294 63 M HA 0.604 5.266 4.480 -0.045 -0.209 0.335 63 M C -0.613 175.731 176.300 0.073 0.000 1.079 63 M CA -1.116 54.180 55.300 -0.007 0.000 0.982 63 M CB 2.569 35.232 32.600 0.106 0.000 1.651 63 M HN -0.358 7.879 8.290 -0.088 0.000 0.437 64 L N 3.149 124.441 121.223 0.115 0.000 2.452 64 L HA 0.268 4.633 4.340 0.041 0.000 0.267 64 L C -0.691 176.233 176.870 0.090 0.000 1.188 64 L CA -1.317 53.571 54.840 0.080 0.000 0.821 64 L CB -0.667 41.435 42.059 0.072 0.000 1.102 64 L HN -0.118 8.211 8.230 0.164 0.000 0.470 65 P HA 0.353 4.803 4.420 0.050 0.000 0.276 65 P C -1.722 175.597 177.300 0.033 0.000 1.261 65 P CA -2.074 61.051 63.100 0.042 0.000 0.800 65 P CB -0.952 30.765 31.700 0.028 0.000 1.066 66 P HA 0.027 4.445 4.420 -0.002 0.000 0.220 66 P C 0.697 178.000 177.300 0.005 0.000 1.152 66 P CA 0.691 63.793 63.100 0.003 0.000 0.812 66 P CB 0.599 32.295 31.700 -0.006 0.000 0.792 67 G N 0.710 109.516 108.800 0.010 0.000 3.714 67 G HA2 0.132 4.097 3.960 0.008 0.000 0.276 67 G HA3 0.132 4.098 3.960 0.011 0.000 0.276 67 G C -1.681 173.231 174.900 0.020 0.000 1.058 67 G CA -0.750 44.357 45.100 0.012 0.000 1.700 67 G HN -0.068 8.229 8.290 0.013 0.000 0.605 68 A N 0.349 123.182 122.820 0.023 0.000 2.427 68 A HA 0.282 4.626 4.320 0.040 0.000 0.298 68 A C -2.048 175.559 177.584 0.038 0.000 1.036 68 A CA 0.011 52.068 52.037 0.033 0.000 0.701 68 A CB 1.675 20.692 19.000 0.028 0.000 1.250 68 A HN -0.727 7.393 8.150 0.018 0.041 0.412 69 Q N 0.532 120.368 119.800 0.061 0.000 4.263 69 Q HA 0.125 4.498 4.340 0.056 0.000 0.137 69 Q C -1.987 174.092 176.000 0.132 0.000 0.848 69 Q CA 0.569 56.412 55.803 0.066 0.000 0.805 69 Q CB -0.041 28.718 28.738 0.035 0.000 1.527 69 Q HN 0.286 8.605 8.270 0.083 0.000 0.464 70 H N -1.040 118.027 119.070 -0.004 0.000 1.791 70 H HA 0.290 4.843 4.556 -0.004 0.000 0.134 70 H C -0.950 174.374 175.328 -0.006 0.000 1.063 70 H CA 0.191 56.236 56.048 -0.005 0.000 0.847 70 H CB 1.134 30.893 29.762 -0.005 0.000 0.609 70 H HN 0.072 8.425 8.280 0.122 0.000 0.298 71 S N -0.388 115.271 115.700 -0.069 0.000 2.823 71 S HA 0.218 4.612 4.470 -0.126 0.000 0.316 71 S C -1.283 173.279 174.600 -0.064 0.000 1.116 71 S CA -0.449 57.665 58.200 -0.144 0.000 0.911 71 S CB 1.440 64.486 63.200 -0.257 0.000 1.276 71 S HN -0.396 7.904 8.310 -0.016 0.000 0.565 72 D N 0.046 120.402 120.400 -0.074 0.000 2.181 72 D HA 0.102 4.717 4.640 -0.040 0.000 0.248 72 D C -0.796 175.465 176.300 -0.065 0.000 1.020 72 D CA 0.053 54.018 54.000 -0.059 0.000 0.891 72 D CB 0.877 41.635 40.800 -0.069 0.000 1.187 72 D HN 0.132 8.447 8.370 -0.091 0.000 0.443 73 E N -2.657 117.509 120.200 -0.056 0.000 2.604 73 E HA -0.470 3.853 4.350 -0.045 0.000 0.255 73 E C -0.614 175.960 176.600 -0.044 0.000 1.164 73 E CA 1.028 57.394 56.400 -0.056 0.000 0.737 73 E CB -1.113 28.540 29.700 -0.080 0.000 1.317 73 E HN 0.370 8.701 8.360 -0.048 0.000 0.417 74 R N 0.338 120.816 120.500 -0.036 0.000 2.638 74 R HA -0.316 3.996 4.340 -0.047 0.000 0.351 74 R C 0.815 177.105 176.300 -0.017 0.000 0.871 74 R CA 1.031 57.112 56.100 -0.031 0.000 1.091 74 R CB -0.357 29.933 30.300 -0.017 0.000 0.900 74 R HN -0.136 8.089 8.270 -0.032 0.026 0.405 75 G N 1.520 110.307 108.800 -0.021 0.000 2.396 75 G HA2 -0.346 3.604 3.960 -0.016 0.000 0.288 75 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.288 75 G C -1.236 173.660 174.900 -0.008 0.000 0.926 75 G CA 0.444 45.537 45.100 -0.013 0.000 1.211 75 G HN 0.202 8.474 8.290 -0.030 0.000 0.496 76 A N -0.757 122.054 122.820 -0.015 0.000 2.340 76 A HA -0.069 4.253 4.320 0.002 0.000 0.268 76 A C -0.951 176.625 177.584 -0.012 0.000 1.100 76 A CA -0.166 51.864 52.037 -0.011 0.000 0.803 76 A CB 1.675 20.660 19.000 -0.024 0.000 1.043 76 A HN -0.527 7.608 8.150 -0.025 0.000 0.488 77 K N 2.067 122.464 120.400 -0.004 0.000 2.413 77 K HA 0.292 4.607 4.320 -0.009 0.000 0.257 77 K C -0.808 175.783 176.600 -0.014 0.000 0.946 77 K CA -1.114 55.170 56.287 -0.004 0.000 0.823 77 K CB 2.116 34.620 32.500 0.008 0.000 1.109 77 K HN -0.119 8.135 8.250 0.006 0.000 0.427 78 E N 4.153 124.340 120.200 -0.023 0.000 2.248 78 E HA 0.445 4.853 4.350 -0.062 -0.095 0.272 78 E C -1.121 175.470 176.600 -0.015 0.000 1.008 78 E CA -1.178 55.200 56.400 -0.037 0.000 0.856 78 E CB 1.661 31.336 29.700 -0.040 0.000 1.120 78 E HN 0.303 8.652 8.360 -0.018 0.000 0.397 79 I N 2.161 122.720 120.570 -0.018 0.000 2.468 79 I HA 0.163 4.341 4.170 0.013 0.000 0.285 79 I C -0.641 175.489 176.117 0.022 0.000 1.039 79 I CA -1.236 60.069 61.300 0.007 0.000 1.074 79 I CB 2.518 40.527 38.000 0.015 0.000 1.228 79 I HN 0.403 8.586 8.210 -0.045 0.000 0.436 80 I N 5.998 126.588 120.570 0.034 0.000 3.094 80 I HA -0.205 4.003 4.170 0.063 0.000 0.291 80 I C -0.374 175.780 176.117 0.061 0.000 1.250 80 I CA 0.625 61.957 61.300 0.053 0.000 1.401 80 I CB -0.070 37.960 38.000 0.050 0.000 1.343 80 I HN 0.381 8.609 8.210 0.030 0.000 0.599 81 L N 2.344 123.614 121.223 0.078 0.000 2.352 81 L HA 0.182 4.566 4.340 0.074 0.000 0.269 81 L C 0.524 177.431 176.870 0.061 0.000 1.034 81 L CA -1.181 53.706 54.840 0.079 0.000 0.806 81 L CB 1.488 43.611 42.059 0.107 0.000 1.244 81 L HN -0.124 8.158 8.230 0.087 0.000 0.447 82 D N 0.212 120.644 120.400 0.054 0.000 2.212 82 D HA -0.384 4.280 4.640 0.040 0.000 0.197 82 D C 0.872 177.197 176.300 0.041 0.000 1.004 82 D CA 3.862 57.888 54.000 0.043 0.000 0.864 82 D CB 0.437 41.260 40.800 0.039 0.000 1.027 82 D HN 0.325 8.730 8.370 0.058 0.000 0.455 83 D N -7.569 112.854 120.400 0.038 0.000 1.502 83 D HA -0.026 4.639 4.640 0.041 0.000 0.842 83 D C -1.513 174.804 176.300 0.029 0.000 0.381 83 D CA 1.290 55.311 54.000 0.035 0.000 1.367 83 D CB 0.288 41.106 40.800 0.030 0.000 0.980 83 D HN -0.199 8.193 8.370 0.038 0.000 0.382 84 D N -1.770 118.645 120.400 0.025 0.000 2.491 84 D HA 0.055 4.704 4.640 0.015 0.000 0.228 84 D C -0.283 176.025 176.300 0.013 0.000 1.183 84 D CA -0.387 53.623 54.000 0.016 0.000 0.827 84 D CB -0.296 40.512 40.800 0.013 0.000 0.989 84 D HN -0.071 8.315 8.370 0.026 0.000 0.494 85 E N -0.561 119.650 120.200 0.019 0.000 2.622 85 E HA 0.128 4.493 4.350 0.026 0.000 0.255 85 E C -1.735 174.860 176.600 -0.007 0.000 1.313 85 E CA -0.456 55.956 56.400 0.021 0.000 1.011 85 E CB 1.872 31.599 29.700 0.045 0.000 1.173 85 E HN -0.212 8.076 8.360 0.024 0.087 0.601 86 C N -2.109 117.187 119.300 -0.007 0.000 2.344 86 C HA 0.580 4.993 4.460 -0.077 0.000 0.326 86 C C -1.207 173.723 174.990 -0.101 0.000 1.201 86 C CA -3.239 55.750 59.018 -0.048 0.000 1.410 86 C CB 1.159 28.890 27.740 -0.014 0.000 2.070 86 C HN 0.446 8.692 8.230 0.028 0.000 0.445 87 P HA -0.026 3.815 4.420 -0.966 0.000 0.236 87 P C -0.299 176.663 177.300 -0.564 0.000 1.177 87 P CA 1.709 64.237 63.100 -0.954 0.000 0.773 87 P CB 0.186 31.069 31.700 -1.362 0.000 0.878 88 L N -0.791 120.309 121.223 -0.205 0.000 2.185 88 L HA 0.044 4.371 4.340 -0.021 0.000 0.198 88 L C 0.988 177.956 176.870 0.162 0.000 1.079 88 L CA 2.361 57.190 54.840 -0.019 0.000 0.780 88 L CB -0.250 41.778 42.059 -0.052 0.000 0.955 88 L HN -0.191 7.889 8.230 -0.178 0.044 0.462 89 Q N -0.122 119.736 119.800 0.097 0.000 2.096 89 Q HA -0.366 4.057 4.340 0.138 0.000 0.204 89 Q C 2.575 178.691 176.000 0.194 0.000 0.982 89 Q CA 3.468 59.348 55.803 0.129 0.000 0.850 89 Q CB -0.228 28.554 28.738 0.072 0.000 0.901 89 Q HN 0.097 8.385 8.270 0.029 0.000 0.422 90 I N -2.328 118.369 120.570 0.211 0.000 2.118 90 I HA -0.438 3.875 4.170 0.238 0.000 0.241 90 I C 1.759 178.098 176.117 0.370 0.000 1.070 90 I CA 3.531 64.999 61.300 0.281 0.000 1.327 90 I CB -0.033 38.151 38.000 0.307 0.000 1.034 90 I HN -0.311 7.991 8.210 0.154 0.000 0.405 91 F N -0.133 119.983 119.950 0.277 0.000 2.075 91 F HA -0.456 4.241 4.527 0.284 0.000 0.297 91 F C 1.322 177.279 175.800 0.263 0.000 1.113 91 F CA 3.135 61.305 58.000 0.284 0.000 1.218 91 F CB 0.267 39.446 39.000 0.298 0.000 0.984 91 F HN -0.966 7.685 8.300 0.585 0.000 0.472 92 R N -2.083 118.642 120.500 0.374 0.000 2.140 92 R HA -0.368 4.064 4.340 0.154 0.000 0.250 92 R C 1.432 177.736 176.300 0.007 0.000 1.150 92 R CA 2.619 58.820 56.100 0.169 0.000 0.966 92 R CB -0.139 30.288 30.300 0.213 0.000 0.869 92 R HN 0.391 8.897 8.270 0.576 0.110 0.445 93 E N -3.364 116.887 120.200 0.084 0.000 3.269 93 E HA 0.131 4.484 4.350 0.006 0.000 0.221 93 E C -1.563 175.116 176.600 0.132 0.000 1.113 93 E CA -0.636 55.803 56.400 0.065 0.000 1.385 93 E CB 0.001 29.746 29.700 0.075 0.000 1.345 93 E HN -0.510 7.856 8.360 0.160 0.090 0.435 94 W N 2.589 123.804 121.300 -0.141 0.000 2.529 94 W HA 0.361 4.992 4.660 -0.049 0.000 0.321 94 W C -2.665 173.776 176.519 -0.129 0.000 1.047 94 W CA -3.239 54.039 57.345 -0.111 0.000 1.216 94 W CB 1.839 31.236 29.460 -0.105 0.000 1.357 94 W HN -0.006 8.083 8.180 0.011 0.099 0.489 95 P HA 0.129 4.302 4.420 -0.412 0.000 0.282 95 P C -0.187 176.666 177.300 -0.746 0.000 1.274 95 P CA -0.413 62.283 63.100 -0.674 0.000 0.770 95 P CB 0.715 32.056 31.700 -0.598 0.000 0.867 96 S N 5.049 120.538 115.700 -0.352 0.000 2.399 96 S HA -0.377 4.029 4.470 -0.107 0.000 0.231 96 S C 1.633 176.135 174.600 -0.163 0.000 1.022 96 S CA 2.362 60.456 58.200 -0.177 0.000 0.983 96 S CB -0.287 62.865 63.200 -0.080 0.000 0.803 96 S HN 0.429 8.584 8.310 -0.259 0.000 0.480 97 D N 0.978 121.257 120.400 -0.202 0.000 2.149 97 D HA -0.249 4.334 4.640 -0.096 0.000 0.198 97 D C 1.295 177.499 176.300 -0.161 0.000 0.990 97 D CA 2.614 56.524 54.000 -0.150 0.000 0.839 97 D CB -0.291 40.420 40.800 -0.148 0.000 0.948 97 D HN 0.286 8.506 8.370 -0.229 0.013 0.460 98 K N -3.535 116.683 120.400 -0.303 0.000 2.360 98 K HA -0.282 3.937 4.320 -0.168 0.000 0.201 98 K C -0.475 176.116 176.600 -0.015 0.000 1.046 98 K CA 0.388 56.514 56.287 -0.268 0.000 0.945 98 K CB 0.549 32.635 32.500 -0.690 0.000 0.750 98 K HN -0.571 7.286 8.250 -0.465 0.114 0.464 99 G N -3.398 105.415 108.800 0.022 0.000 2.440 99 G HA2 -0.239 3.787 3.960 0.089 0.000 0.684 99 G HA3 -0.239 3.990 3.960 0.168 -0.169 0.684 99 G C -1.769 173.346 174.900 0.358 0.000 1.309 99 G CA -1.031 44.164 45.100 0.159 0.000 0.931 99 G HN -0.524 7.514 8.290 -0.088 0.199 0.612 100 I N 0.589 121.299 120.570 0.234 0.000 3.045 100 I HA -0.127 4.216 4.170 0.288 0.000 0.288 100 I C -0.457 175.779 176.117 0.199 0.000 1.238 100 I CA 0.266 61.704 61.300 0.231 0.000 1.396 100 I CB 0.539 38.607 38.000 0.113 0.000 1.355 100 I HN 0.367 8.663 8.210 0.143 0.000 0.601 101 L N 4.742 126.012 121.223 0.078 0.000 2.362 101 L HA 0.695 4.986 4.340 -0.408 -0.196 0.275 101 L C -1.707 175.037 176.870 -0.211 0.000 0.998 101 L CA -1.197 53.458 54.840 -0.309 0.000 0.820 101 L CB 3.319 44.893 42.059 -0.809 0.000 1.270 101 L HN -0.029 8.313 8.230 0.187 0.000 0.415 102 V N 1.275 120.972 119.914 -0.362 0.000 2.841 102 V HA 0.326 4.464 4.120 0.030 0.000 0.310 102 V C -2.133 173.760 176.094 -0.334 0.000 1.090 102 V CA -1.710 60.493 62.300 -0.162 0.000 0.930 102 V CB 2.748 34.536 31.823 -0.057 0.000 1.014 102 V HN 0.439 8.343 8.190 -0.476 0.000 0.425 103 F N 4.837 124.849 119.950 0.104 0.000 2.366 103 F HA 0.421 5.109 4.527 0.022 -0.148 0.366 103 F C -1.179 174.684 175.800 0.104 0.000 1.096 103 F CA -1.257 56.777 58.000 0.056 0.000 1.060 103 F CB 0.688 39.696 39.000 0.013 0.000 1.282 103 F HN 0.680 9.174 8.300 0.324 0.000 0.450 104 Q N 2.173 122.109 119.800 0.226 0.000 2.214 104 Q HA 0.331 4.875 4.340 0.229 -0.066 0.251 104 Q C -1.587 174.498 176.000 0.142 0.000 0.936 104 Q CA -2.107 53.804 55.803 0.180 0.000 0.894 104 Q CB 2.861 31.665 28.738 0.109 0.000 1.252 104 Q HN 0.605 8.967 8.270 0.153 0.000 0.448 105 L N 3.484 124.772 121.223 0.108 0.000 2.276 105 L HA 0.620 5.191 4.340 0.091 -0.176 0.286 105 L C -1.705 175.145 176.870 -0.033 0.000 1.024 105 L CA -0.515 54.364 54.840 0.065 0.000 0.826 105 L CB 1.352 43.468 42.059 0.095 0.000 1.211 105 L HN 0.224 8.522 8.230 0.114 0.000 0.422 106 K N 3.299 123.688 120.400 -0.018 0.000 2.579 106 K HA 0.345 4.536 4.320 -0.214 0.000 0.284 106 K C -1.776 174.839 176.600 0.026 0.000 0.990 106 K CA -1.954 54.288 56.287 -0.075 0.000 0.880 106 K CB 1.825 34.294 32.500 -0.051 0.000 1.488 106 K HN -0.301 7.976 8.250 0.045 0.000 0.425 107 R N 1.148 121.673 120.500 0.041 0.000 2.758 107 R HA -0.238 4.445 4.340 0.362 -0.126 0.263 107 R C 0.247 176.613 176.300 0.110 0.000 1.010 107 R CA 1.600 57.808 56.100 0.180 0.000 1.114 107 R CB 0.313 30.709 30.300 0.159 0.000 0.985 107 R HN 0.376 8.615 8.270 -0.053 0.000 0.439 108 R N 3.587 124.154 120.500 0.111 0.000 2.873 108 R HA 0.490 4.868 4.340 0.064 0.000 0.264 108 R C -2.190 174.143 176.300 0.054 0.000 1.026 108 R CA -3.390 52.754 56.100 0.073 0.000 1.002 108 R CB -0.622 29.720 30.300 0.070 0.000 1.174 108 R HN -0.388 7.961 8.270 0.130 0.000 0.488 109 P HA 0.303 4.742 4.420 0.031 0.000 0.276 109 P C -1.642 175.675 177.300 0.028 0.000 1.253 109 P CA -1.515 61.604 63.100 0.032 0.000 0.766 109 P CB -0.199 31.517 31.700 0.027 0.000 0.845 110 P HA 0.020 4.451 4.420 0.019 0.000 0.215 110 P C -0.265 177.044 177.300 0.016 0.000 1.160 110 P CA 0.695 63.806 63.100 0.018 0.000 0.869 110 P CB 0.769 32.478 31.700 0.015 0.000 0.782 111 S N -0.817 114.892 115.700 0.015 0.000 2.357 111 S HA 0.112 4.591 4.470 0.014 0.000 0.209 111 S C -0.844 173.764 174.600 0.013 0.000 0.981 111 S CA 0.365 58.572 58.200 0.013 0.000 1.106 111 S CB 0.220 63.427 63.200 0.011 0.000 1.266 111 S HN -0.331 7.989 8.310 0.016 0.000 0.410 112 G N 3.332 112.140 108.800 0.014 0.000 2.663 112 G HA2 -0.153 3.815 3.960 0.013 0.000 0.686 112 G HA3 -0.153 3.814 3.960 0.011 0.000 0.686 112 G C -3.341 171.568 174.900 0.014 0.000 1.288 112 G CA -0.989 44.119 45.100 0.013 0.000 0.836 112 G HN -0.132 8.167 8.290 0.015 0.000 0.584 113 P HA 0.014 4.442 4.420 0.013 0.000 0.274 113 P C -0.775 176.531 177.300 0.011 0.000 1.231 113 P CA -0.482 62.625 63.100 0.012 0.000 0.790 113 P CB 0.511 32.217 31.700 0.010 0.000 0.951 114 S N 0.553 116.260 115.700 0.011 0.000 3.388 114 S HA -0.155 4.322 4.470 0.010 0.000 0.569 114 S C 0.244 174.851 174.600 0.012 0.000 0.676 114 S CA -0.037 58.169 58.200 0.010 0.000 1.373 114 S CB 0.508 63.713 63.200 0.008 0.000 1.106 114 S HN -0.038 8.279 8.310 0.012 0.000 0.833 115 S N 4.868 120.576 115.700 0.014 0.000 2.335 115 S HA -0.072 4.406 4.470 0.014 0.000 0.217 115 S C 0.973 175.580 174.600 0.012 0.000 1.032 115 S CA 0.829 59.038 58.200 0.015 0.000 0.985 115 S CB 0.549 63.761 63.200 0.020 0.000 0.896 115 S HN 0.236 8.556 8.310 0.016 0.000 0.445 116 G N 0.000 108.807 108.800 0.012 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 116 G CA 0.000 45.105 45.100 0.009 0.000 0.502 116 G HN 0.000 8.298 8.290 0.013 0.000 0.925