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 1t6u_1_I DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKAMSAAKG SKDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.303 175.328 -0.041 0.000 0.993 1 H CA 0.000 55.833 56.048 -0.358 0.000 1.023 1 H CB 0.000 29.615 29.762 -0.245 0.000 1.292 2 C N -0.242 119.132 119.300 0.124 0.000 2.906 2 C HA 0.457 4.917 4.460 0.000 0.000 0.274 2 C C 0.798 175.816 174.990 0.046 0.000 1.257 2 C CA 0.372 59.369 59.018 -0.034 0.000 1.695 2 C CB -0.089 27.645 27.740 -0.010 0.000 1.958 2 C HN 0.518 nan 8.230 nan 0.000 0.619 3 D N -0.618 119.834 120.400 0.088 0.000 3.068 3 D HA -0.160 4.480 4.640 0.000 0.000 0.218 3 D C 0.594 176.935 176.300 0.069 0.000 1.145 3 D CA 0.895 54.950 54.000 0.093 0.000 0.896 3 D CB -1.359 39.490 40.800 0.082 0.000 1.105 3 D HN 0.521 nan 8.370 nan 0.000 0.423 4 L N 0.721 121.981 121.223 0.061 0.000 2.027 4 L HA 0.147 4.487 4.340 0.000 0.000 0.206 4 L C -1.106 175.793 176.870 0.048 0.000 1.074 4 L CA 1.459 56.327 54.840 0.047 0.000 0.745 4 L CB -1.225 40.858 42.059 0.040 0.000 0.898 4 L HN 0.138 nan 8.230 nan 0.000 0.433 5 P HA 0.127 nan 4.420 nan 0.000 0.278 5 P C 0.491 177.818 177.300 0.045 0.000 1.238 5 P CA -0.059 63.085 63.100 0.073 0.000 0.794 5 P CB 1.167 32.932 31.700 0.108 0.000 0.955 6 C N -1.208 118.102 119.300 0.017 0.000 2.674 6 C HA 0.487 4.947 4.460 0.000 0.000 0.276 6 C C 1.675 176.637 174.990 -0.047 0.000 1.300 6 C CA 0.490 59.496 59.018 -0.020 0.000 1.732 6 C CB -1.200 26.520 27.740 -0.034 0.000 2.076 6 C HN 0.796 nan 8.230 nan 0.000 0.548 7 G N 0.887 109.664 108.800 -0.037 0.000 2.162 7 G HA2 -0.206 3.754 3.960 0.000 0.000 0.260 7 G HA3 -0.206 3.754 3.960 0.000 0.000 0.260 7 G C -0.063 174.812 174.900 -0.041 0.000 0.976 7 G CA 0.415 45.545 45.100 0.050 0.000 0.655 7 G HN 0.892 nan 8.290 nan 0.000 0.533 8 V N 0.751 120.469 119.914 -0.326 0.000 2.383 8 V HA 0.699 4.819 4.120 0.000 0.000 0.275 8 V C -0.217 175.492 176.094 -0.641 0.000 1.036 8 V CA -0.485 61.591 62.300 -0.372 0.000 0.889 8 V CB 0.666 32.228 31.823 -0.434 0.000 0.985 8 V HN 0.271 nan 8.190 nan 0.000 0.459 9 Y N 2.303 122.519 120.300 -0.140 0.000 2.534 9 Y HA 0.685 5.235 4.550 0.000 0.000 0.345 9 Y C -0.380 175.320 175.900 -0.333 0.000 1.031 9 Y CA -1.007 56.965 58.100 -0.213 0.000 1.022 9 Y CB 2.336 40.658 38.460 -0.231 0.000 1.292 9 Y HN 0.559 nan 8.280 nan 0.000 0.459 10 D N 2.387 122.604 120.400 -0.305 0.000 2.861 10 D HA 0.268 4.908 4.640 0.000 0.000 0.216 10 D C -2.511 173.491 176.300 -0.497 0.000 1.323 10 D CA -2.009 51.709 54.000 -0.471 0.000 0.917 10 D CB 2.832 43.565 40.800 -0.113 0.000 1.582 10 D HN 0.133 nan 8.370 nan 0.000 0.576 11 P HA -0.061 nan 4.420 nan 0.000 0.222 11 P C 1.101 178.299 177.300 -0.169 0.000 1.142 11 P CA 1.038 63.907 63.100 -0.387 0.000 0.788 11 P CB 0.207 31.696 31.700 -0.352 0.000 0.767 12 A N -0.154 122.601 122.820 -0.109 0.000 1.986 12 A HA -0.296 4.024 4.320 0.000 0.000 0.220 12 A C 2.211 179.734 177.584 -0.101 0.000 1.171 12 A CA 1.625 53.631 52.037 -0.052 0.000 0.640 12 A CB -1.075 17.917 19.000 -0.012 0.000 0.811 12 A HN 0.265 nan 8.150 nan 0.000 0.451 13 Q N -0.772 118.908 119.800 -0.201 0.000 2.050 13 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 13 Q C 2.505 178.351 176.000 -0.256 0.000 0.980 13 Q CA 1.397 56.980 55.803 -0.367 0.000 0.840 13 Q CB -0.395 27.879 28.738 -0.773 0.000 0.898 13 Q HN 0.696 nan 8.270 nan 0.000 0.424 14 A N 1.447 124.195 122.820 -0.121 0.000 1.877 14 A HA -0.219 4.101 4.320 0.000 0.000 0.216 14 A C 2.076 179.697 177.584 0.061 0.000 1.186 14 A CA 1.531 53.620 52.037 0.087 0.000 0.620 14 A CB -0.548 18.505 19.000 0.088 0.000 0.822 14 A HN 0.230 nan 8.150 nan 0.000 0.443 15 R N -0.524 119.985 120.500 0.016 0.000 2.081 15 R HA -0.073 4.267 4.340 0.000 0.000 0.235 15 R C 2.080 178.398 176.300 0.029 0.000 1.131 15 R CA 1.694 57.811 56.100 0.027 0.000 0.960 15 R CB -0.361 29.951 30.300 0.020 0.000 0.856 15 R HN 0.574 nan 8.270 nan 0.000 0.436 16 I N 0.947 121.527 120.570 0.017 0.000 2.315 16 I HA -0.216 3.954 4.170 0.000 0.000 0.248 16 I C 1.561 177.702 176.117 0.041 0.000 1.117 16 I CA 1.371 62.685 61.300 0.022 0.000 1.404 16 I CB 0.007 38.013 38.000 0.010 0.000 1.071 16 I HN 0.227 nan 8.210 nan 0.000 0.419 17 E N 1.026 121.267 120.200 0.068 0.000 2.106 17 E HA -0.185 4.165 4.350 0.000 0.000 0.192 17 E C 2.213 178.850 176.600 0.062 0.000 0.984 17 E CA 1.319 57.768 56.400 0.081 0.000 0.806 17 E CB -0.371 29.413 29.700 0.140 0.000 0.750 17 E HN 0.613 nan 8.360 nan 0.000 0.458 18 A N 1.336 124.194 122.820 0.062 0.000 1.969 18 A HA -0.189 4.131 4.320 0.000 0.000 0.218 18 A C 2.030 179.637 177.584 0.039 0.000 1.169 18 A CA 1.347 53.414 52.037 0.051 0.000 0.635 18 A CB -0.375 18.660 19.000 0.057 0.000 0.810 18 A HN 0.203 nan 8.150 nan 0.000 0.445 19 E N -0.314 119.907 120.200 0.036 0.000 2.077 19 E HA -0.121 4.229 4.350 0.000 0.000 0.193 19 E C 2.280 178.896 176.600 0.027 0.000 0.989 19 E CA 1.224 57.641 56.400 0.028 0.000 0.800 19 E CB -0.163 29.552 29.700 0.025 0.000 0.746 19 E HN 0.549 nan 8.360 nan 0.000 0.452 20 S N 0.307 116.024 115.700 0.029 0.000 2.359 20 S HA -0.155 4.315 4.470 0.000 0.000 0.224 20 S C 2.162 176.774 174.600 0.021 0.000 1.035 20 S CA 0.944 59.159 58.200 0.025 0.000 1.018 20 S CB -0.163 63.053 63.200 0.026 0.000 0.876 20 S HN 0.069 nan 8.310 nan 0.000 0.448 21 V N 1.788 121.716 119.914 0.022 0.000 2.287 21 V HA -0.215 3.905 4.120 0.000 0.000 0.248 21 V C 2.415 178.519 176.094 0.016 0.000 1.053 21 V CA 1.946 64.255 62.300 0.016 0.000 1.027 21 V CB -0.520 31.315 31.823 0.020 0.000 0.646 21 V HN 0.447 nan 8.190 nan 0.000 0.447 22 K N -0.002 120.411 120.400 0.022 0.000 2.057 22 K HA -0.166 4.154 4.320 0.000 0.000 0.207 22 K C 2.203 178.817 176.600 0.024 0.000 1.049 22 K CA 1.492 57.791 56.287 0.021 0.000 0.931 22 K CB -0.317 32.196 32.500 0.021 0.000 0.714 22 K HN 0.428 nan 8.250 nan 0.000 0.440 23 A N 0.675 123.510 122.820 0.026 0.000 1.940 23 A HA -0.117 4.203 4.320 0.000 0.000 0.219 23 A C 2.210 179.818 177.584 0.041 0.000 1.176 23 A CA 1.617 53.673 52.037 0.032 0.000 0.631 23 A CB -0.586 18.434 19.000 0.032 0.000 0.814 23 A HN 0.181 nan 8.150 nan 0.000 0.446 24 V N -0.066 119.865 119.914 0.029 0.000 2.358 24 V HA -0.318 3.803 4.120 0.000 0.000 0.246 24 V C 2.627 178.737 176.094 0.027 0.000 1.047 24 V CA 2.236 64.548 62.300 0.021 0.000 1.035 24 V CB -0.929 30.883 31.823 -0.018 0.000 0.658 24 V HN 0.656 nan 8.190 nan 0.000 0.452 25 Q N -0.253 119.559 119.800 0.020 0.000 2.096 25 Q HA -0.264 4.076 4.340 0.000 0.000 0.204 25 Q C 2.268 178.293 176.000 0.041 0.000 0.982 25 Q CA 1.924 57.741 55.803 0.023 0.000 0.850 25 Q CB -0.223 28.525 28.738 0.017 0.000 0.901 25 Q HN 0.695 nan 8.270 nan 0.000 0.422 26 E N 0.813 121.039 120.200 0.043 0.000 2.077 26 E HA -0.173 4.177 4.350 0.000 0.000 0.193 26 E C 1.817 178.459 176.600 0.070 0.000 0.989 26 E CA 0.980 57.407 56.400 0.046 0.000 0.800 26 E CB 0.066 29.788 29.700 0.037 0.000 0.746 26 E HN 0.247 nan 8.360 nan 0.000 0.452 27 K N 0.073 120.535 120.400 0.103 0.000 2.288 27 K HA -0.012 4.308 4.320 0.000 0.000 0.201 27 K C 2.001 178.756 176.600 0.257 0.000 1.048 27 K CA 0.746 57.134 56.287 0.169 0.000 0.956 27 K CB -0.023 32.626 32.500 0.249 0.000 0.746 27 K HN 0.181 nan 8.250 nan 0.000 0.461 28 M N 0.402 120.124 119.600 0.203 0.000 2.358 28 M HA -0.100 4.380 4.480 0.000 0.000 0.264 28 M C 2.109 178.496 176.300 0.144 0.000 1.064 28 M CA 1.144 56.566 55.300 0.204 0.000 1.093 28 M CB -0.211 32.438 32.600 0.082 0.000 1.401 28 M HN 0.136 nan 8.290 nan 0.000 0.440 29 A N -0.145 122.731 122.820 0.093 0.000 2.208 29 A HA 0.189 4.509 4.320 0.000 0.000 0.209 29 A C 2.012 179.623 177.584 0.046 0.000 1.161 29 A CA 1.106 53.179 52.037 0.060 0.000 0.782 29 A CB -0.686 18.337 19.000 0.039 0.000 0.816 29 A HN 0.528 nan 8.150 nan 0.000 0.477 30 G N -1.015 107.812 108.800 0.045 0.000 3.233 30 G HA2 0.272 4.232 3.960 0.000 0.000 0.234 30 G HA3 0.272 4.232 3.960 0.000 0.000 0.234 30 G C 0.015 174.874 174.900 -0.068 0.000 1.137 30 G CA 0.105 45.199 45.100 -0.010 0.000 0.763 30 G HN 0.345 nan 8.290 nan 0.000 0.549 31 N N 0.706 119.380 118.700 -0.043 0.000 2.752 31 N HA 0.053 4.793 4.740 0.000 0.000 0.268 31 N C -0.581 174.966 175.510 0.062 0.000 1.190 31 N CA -0.432 52.552 53.050 -0.111 0.000 0.897 31 N CB 1.507 39.678 38.487 -0.527 0.000 1.515 31 N HN 0.034 nan 8.380 nan 0.000 0.567 32 D N 0.935 121.364 120.400 0.048 0.000 2.340 32 D HA 0.014 4.654 4.640 0.000 0.000 0.220 32 D C -0.055 176.306 176.300 0.102 0.000 1.039 32 D CA -0.116 53.934 54.000 0.083 0.000 0.866 32 D CB -0.107 40.722 40.800 0.049 0.000 0.913 32 D HN 0.478 nan 8.370 nan 0.000 0.523 33 D N 0.928 121.396 120.400 0.113 0.000 2.472 33 D HA -0.002 4.638 4.640 0.000 0.000 0.248 33 D C -1.479 174.925 176.300 0.172 0.000 1.174 33 D CA -1.219 52.861 54.000 0.133 0.000 0.883 33 D CB 1.382 42.270 40.800 0.146 0.000 1.149 33 D HN -0.089 nan 8.370 nan 0.000 0.488 34 P HA -0.192 nan 4.420 nan 0.000 0.216 34 P C 0.841 178.227 177.300 0.143 0.000 1.153 34 P CA 1.245 64.414 63.100 0.114 0.000 0.858 34 P CB 0.042 31.795 31.700 0.089 0.000 0.789 35 H N -1.615 117.498 119.070 0.073 0.000 2.353 35 H HA -0.145 4.411 4.556 0.000 0.000 0.300 35 H C 1.806 177.181 175.328 0.077 0.000 1.090 35 H CA 1.545 57.630 56.048 0.062 0.000 1.327 35 H CB -1.078 28.723 29.762 0.066 0.000 1.383 35 H HN 0.032 nan 8.280 nan 0.000 0.508 36 F N 0.863 120.813 119.950 0.001 0.000 2.095 36 F HA -0.244 4.283 4.527 0.000 0.000 0.298 36 F C 2.353 178.116 175.800 -0.061 0.000 1.104 36 F CA 1.585 59.551 58.000 -0.057 0.000 1.232 36 F CB -0.107 38.892 39.000 -0.002 0.000 0.987 36 F HN 0.198 nan 8.300 nan 0.000 0.475 37 Q N -0.126 119.660 119.800 -0.023 0.000 2.096 37 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 37 Q C 2.202 178.084 176.000 -0.198 0.000 0.982 37 Q CA 2.260 57.991 55.803 -0.120 0.000 0.850 37 Q CB -1.012 27.737 28.738 0.018 0.000 0.901 37 Q HN 0.426 nan 8.270 nan 0.000 0.422 38 T N 1.015 115.478 114.554 -0.151 0.000 2.708 38 T HA -0.110 4.240 4.350 0.000 0.000 0.266 38 T C 1.917 176.485 174.700 -0.221 0.000 1.037 38 T CA 1.138 63.151 62.100 -0.145 0.000 1.146 38 T CB -0.116 68.702 68.868 -0.084 0.000 0.865 38 T HN 0.285 nan 8.240 nan 0.000 0.435 39 R N 1.041 121.341 120.500 -0.333 0.000 2.081 39 R HA 0.023 4.363 4.340 0.000 0.000 0.235 39 R C 2.845 178.948 176.300 -0.330 0.000 1.131 39 R CA 1.282 57.183 56.100 -0.331 0.000 0.960 39 R CB -0.529 29.542 30.300 -0.381 0.000 0.856 39 R HN 0.360 nan 8.270 nan 0.000 0.436 40 A N 0.505 123.027 122.820 -0.496 0.000 1.940 40 A HA -0.171 4.149 4.320 0.000 0.000 0.219 40 A C 2.156 179.603 177.584 -0.228 0.000 1.176 40 A CA 1.998 53.783 52.037 -0.421 0.000 0.631 40 A CB -0.775 17.873 19.000 -0.587 0.000 0.814 40 A HN 0.291 nan 8.150 nan 0.000 0.446 41 T N -0.408 114.031 114.554 -0.192 0.000 2.737 41 T HA -0.111 4.239 4.350 0.000 0.000 0.265 41 T C 1.899 176.541 174.700 -0.097 0.000 1.038 41 T CA 1.505 63.535 62.100 -0.116 0.000 1.144 41 T CB -0.500 68.312 68.868 -0.093 0.000 0.866 41 T HN 0.153 nan 8.240 nan 0.000 0.434 42 V N 1.384 121.233 119.914 -0.108 0.000 2.282 42 V HA -0.181 3.939 4.120 0.000 0.000 0.249 42 V C 2.380 178.428 176.094 -0.076 0.000 1.057 42 V CA 1.676 63.925 62.300 -0.085 0.000 1.032 42 V CB -0.567 31.202 31.823 -0.091 0.000 0.645 42 V HN 0.472 nan 8.190 nan 0.000 0.447 43 I N -0.546 119.968 120.570 -0.094 0.000 2.286 43 I HA -0.212 3.958 4.170 0.000 0.000 0.245 43 I C 2.548 178.632 176.117 -0.055 0.000 1.104 43 I CA 1.572 62.828 61.300 -0.072 0.000 1.397 43 I CB -0.363 37.587 38.000 -0.084 0.000 1.072 43 I HN 0.268 nan 8.210 nan 0.000 0.417 44 K N 1.175 121.537 120.400 -0.064 0.000 2.063 44 K HA -0.291 4.029 4.320 0.000 0.000 0.208 44 K C 2.034 178.615 176.600 -0.031 0.000 1.048 44 K CA 1.927 58.189 56.287 -0.042 0.000 0.928 44 K CB -0.026 32.446 32.500 -0.047 0.000 0.713 44 K HN 0.078 nan 8.250 nan 0.000 0.442 45 E N 0.656 120.834 120.200 -0.037 0.000 2.085 45 E HA -0.215 4.135 4.350 0.000 0.000 0.194 45 E C 2.018 178.603 176.600 -0.026 0.000 0.994 45 E CA 1.750 58.133 56.400 -0.029 0.000 0.801 45 E CB 0.048 29.728 29.700 -0.033 0.000 0.743 45 E HN 0.392 nan 8.360 nan 0.000 0.453 46 Q N -0.683 119.099 119.800 -0.029 0.000 2.050 46 Q HA -0.119 4.222 4.340 0.000 0.000 0.202 46 Q C 2.158 178.146 176.000 -0.019 0.000 0.980 46 Q CA 1.268 57.055 55.803 -0.028 0.000 0.840 46 Q CB -0.012 28.708 28.738 -0.030 0.000 0.898 46 Q HN 0.080 nan 8.270 nan 0.000 0.424 47 R N 0.289 120.783 120.500 -0.010 0.000 2.092 47 R HA 0.005 4.345 4.340 0.000 0.000 0.231 47 R C 2.037 178.347 176.300 0.016 0.000 1.119 47 R CA 1.260 57.365 56.100 0.009 0.000 0.970 47 R CB -1.141 29.168 30.300 0.014 0.000 0.864 47 R HN 0.271 nan 8.270 nan 0.000 0.440 48 A N 1.170 123.994 122.820 0.007 0.000 1.930 48 A HA -0.181 4.139 4.320 0.000 0.000 0.217 48 A C 2.176 179.765 177.584 0.007 0.000 1.175 48 A CA 1.651 53.696 52.037 0.012 0.000 0.627 48 A CB -0.330 18.673 19.000 0.005 0.000 0.815 48 A HN 0.299 nan 8.150 nan 0.000 0.443 49 E N 0.281 120.477 120.200 -0.007 0.000 2.077 49 E HA -0.132 4.218 4.350 0.000 0.000 0.193 49 E C 1.801 178.387 176.600 -0.023 0.000 0.989 49 E CA 1.264 57.656 56.400 -0.014 0.000 0.800 49 E CB -0.425 29.259 29.700 -0.025 0.000 0.746 49 E HN 0.594 nan 8.360 nan 0.000 0.452 50 L N -0.079 121.120 121.223 -0.041 0.000 2.046 50 L HA -0.164 4.176 4.340 0.000 0.000 0.208 50 L C 2.546 179.361 176.870 -0.092 0.000 1.077 50 L CA 1.210 55.986 54.840 -0.107 0.000 0.747 50 L CB -0.637 41.386 42.059 -0.060 0.000 0.896 50 L HN 0.233 nan 8.230 nan 0.000 0.432 51 A N 0.117 122.965 122.820 0.046 0.000 1.908 51 A HA -0.236 4.084 4.320 0.000 0.000 0.218 51 A C 2.321 179.954 177.584 0.080 0.000 1.181 51 A CA 1.794 53.904 52.037 0.122 0.000 0.627 51 A CB -0.373 18.687 19.000 0.101 0.000 0.818 51 A HN 0.347 nan 8.150 nan 0.000 0.445 52 K N -1.497 118.926 120.400 0.038 0.000 2.057 52 K HA -0.202 4.118 4.320 0.000 0.000 0.207 52 K C 2.078 178.700 176.600 0.037 0.000 1.049 52 K CA 1.662 57.967 56.287 0.029 0.000 0.931 52 K CB -0.366 32.143 32.500 0.014 0.000 0.714 52 K HN 0.758 nan 8.250 nan 0.000 0.440 53 H N 0.740 119.761 119.070 -0.082 0.000 2.319 53 H HA -0.138 4.418 4.556 0.000 0.000 0.299 53 H C 2.034 177.347 175.328 -0.025 0.000 1.092 53 H CA 1.892 57.881 56.048 -0.097 0.000 1.302 53 H CB 0.013 29.640 29.762 -0.224 0.000 1.373 53 H HN 0.253 nan 8.280 nan 0.000 0.497 54 H N -0.756 118.332 119.070 0.030 0.000 2.353 54 H HA -0.091 4.465 4.556 0.000 0.000 0.300 54 H C 2.625 177.946 175.328 -0.012 0.000 1.090 54 H CA 1.447 57.489 56.048 -0.010 0.000 1.327 54 H CB -0.486 29.311 29.762 0.058 0.000 1.383 54 H HN 0.285 nan 8.280 nan 0.000 0.508 55 V N 0.248 120.242 119.914 0.134 0.000 2.358 55 V HA -0.215 3.905 4.120 0.000 0.000 0.246 55 V C 2.720 178.903 176.094 0.148 0.000 1.047 55 V CA 1.853 64.223 62.300 0.116 0.000 1.035 55 V CB -0.590 31.276 31.823 0.071 0.000 0.658 55 V HN 0.383 nan 8.190 nan 0.000 0.452 56 S N -0.439 115.319 115.700 0.097 0.000 2.368 56 S HA -0.166 4.304 4.470 0.000 0.000 0.225 56 S C 1.987 176.723 174.600 0.227 0.000 1.030 56 S CA 1.820 60.130 58.200 0.184 0.000 0.999 56 S CB -0.173 63.089 63.200 0.102 0.000 0.844 56 S HN 0.329 nan 8.310 nan 0.000 0.459 57 V N 2.109 122.052 119.914 0.049 0.000 2.343 57 V HA -0.136 3.984 4.120 0.000 0.000 0.247 57 V C 2.366 178.590 176.094 0.216 0.000 1.051 57 V CA 1.730 64.082 62.300 0.088 0.000 1.036 57 V CB -0.687 31.119 31.823 -0.028 0.000 0.654 57 V HN 0.470 nan 8.190 nan 0.000 0.451 58 L N -1.546 119.805 121.223 0.214 0.000 2.012 58 L HA -0.245 4.095 4.340 0.000 0.000 0.210 58 L C 2.327 179.433 176.870 0.393 0.000 1.073 58 L CA 2.339 57.283 54.840 0.173 0.000 0.748 58 L CB -0.598 41.545 42.059 0.140 0.000 0.891 58 L HN 0.528 nan 8.230 nan 0.000 0.431 59 W N 1.005 122.510 121.300 0.341 0.000 2.355 59 W HA -0.226 4.434 4.660 0.000 0.000 0.309 59 W C 2.955 179.730 176.519 0.427 0.000 1.206 59 W CA 1.886 59.519 57.345 0.480 0.000 1.284 59 W CB -0.348 29.293 29.460 0.303 0.000 1.145 59 W HN 0.248 nan 8.180 nan 0.000 0.502 60 S N -1.235 114.573 115.700 0.180 0.000 2.425 60 S HA -0.069 4.401 4.470 0.000 0.000 0.225 60 S C 1.244 175.850 174.600 0.011 0.000 1.024 60 S CA 1.391 59.541 58.200 -0.082 0.000 0.951 60 S CB -0.290 62.910 63.200 -0.000 0.000 0.796 60 S HN 0.162 nan 8.310 nan 0.000 0.498 61 D N -0.442 120.012 120.400 0.091 0.000 2.525 61 D HA 0.189 4.829 4.640 0.000 0.000 0.248 61 D C 1.484 177.762 176.300 -0.038 0.000 1.000 61 D CA 0.503 54.568 54.000 0.107 0.000 0.923 61 D CB -0.405 40.559 40.800 0.273 0.000 1.101 61 D HN 0.436 nan 8.370 nan 0.000 0.493 62 Y N 0.619 120.669 120.300 -0.418 0.000 2.201 62 Y HA 0.166 4.716 4.550 0.000 0.000 0.292 62 Y C 0.230 175.875 175.900 -0.425 0.000 1.119 62 Y CA 0.522 58.122 58.100 -0.834 0.000 1.127 62 Y CB -0.208 37.434 38.460 -1.363 0.000 1.019 62 Y HN -0.249 nan 8.280 nan 0.000 0.514 63 F N 2.392 122.206 119.950 -0.226 0.000 2.484 63 F HA 0.270 4.797 4.527 0.000 0.000 0.360 63 F C 0.240 175.845 175.800 -0.325 0.000 1.101 63 F CA 0.101 57.937 58.000 -0.275 0.000 1.251 63 F CB 0.637 39.523 39.000 -0.190 0.000 1.132 63 F HN -0.102 nan 8.300 nan 0.000 0.570 64 K N 3.515 123.790 120.400 -0.208 0.000 2.395 64 K HA 0.336 4.656 4.320 0.000 0.000 0.245 64 K C -2.003 174.354 176.600 -0.405 0.000 1.017 64 K CA -1.659 54.444 56.287 -0.306 0.000 0.852 64 K CB 1.621 33.902 32.500 -0.365 0.000 1.311 64 K HN 0.074 nan 8.250 nan 0.000 0.452 65 P HA -0.160 nan 4.420 nan 0.000 0.216 65 P C -1.797 175.443 177.300 -0.100 0.000 1.154 65 P CA 1.570 64.700 63.100 0.051 0.000 0.865 65 P CB -0.507 31.216 31.700 0.038 0.000 0.789 66 P HA -0.149 nan 4.420 nan 0.000 0.218 66 P C 1.088 178.274 177.300 -0.190 0.000 1.149 66 P CA 1.470 64.432 63.100 -0.230 0.000 0.817 66 P CB -0.488 31.023 31.700 -0.314 0.000 0.785 67 H N -2.220 116.741 119.070 -0.182 0.000 2.395 67 H HA 0.005 4.561 4.556 0.000 0.000 0.299 67 H C 1.611 176.856 175.328 -0.139 0.000 1.070 67 H CA 0.802 56.771 56.048 -0.132 0.000 1.356 67 H CB -0.737 28.894 29.762 -0.218 0.000 1.401 67 H HN 0.148 nan 8.280 nan 0.000 0.524 68 F N 0.853 120.848 119.950 0.076 0.000 2.293 68 F HA -0.106 4.421 4.527 0.000 0.000 0.300 68 F C 2.529 178.303 175.800 -0.043 0.000 1.086 68 F CA 0.732 58.691 58.000 -0.068 0.000 1.375 68 F CB 0.127 39.031 39.000 -0.160 0.000 1.045 68 F HN 0.251 nan 8.300 nan 0.000 0.516 69 E N 1.114 121.378 120.200 0.107 0.000 2.076 69 E HA -0.210 4.140 4.350 0.000 0.000 0.190 69 E C 2.203 178.785 176.600 -0.031 0.000 0.979 69 E CA 0.789 57.211 56.400 0.037 0.000 0.807 69 E CB -0.003 29.701 29.700 0.007 0.000 0.761 69 E HN 0.300 nan 8.360 nan 0.000 0.454 70 K N -0.500 119.843 120.400 -0.095 0.000 2.148 70 K HA -0.113 4.207 4.320 0.000 0.000 0.204 70 K C -0.143 176.183 176.600 -0.457 0.000 1.050 70 K CA 0.910 57.012 56.287 -0.310 0.000 0.942 70 K CB 0.123 32.344 32.500 -0.465 0.000 0.724 70 K HN 0.110 nan 8.250 nan 0.000 0.446 71 Y N 0.632 120.931 120.300 -0.000 0.000 2.837 71 Y HA 0.259 4.810 4.550 0.000 0.000 0.356 71 Y C -1.962 173.938 175.900 -0.001 0.000 1.035 71 Y CA -2.304 55.789 58.100 -0.012 0.000 1.165 71 Y CB 1.433 39.861 38.460 -0.054 0.000 1.147 71 Y HN 0.114 nan 8.280 nan 0.000 0.628 72 P HA -0.182 nan 4.420 nan 0.000 0.226 72 P C 0.927 178.269 177.300 0.069 0.000 1.153 72 P CA 1.310 64.451 63.100 0.069 0.000 0.777 72 P CB 0.478 32.207 31.700 0.047 0.000 0.794 73 E N -0.086 120.166 120.200 0.087 0.000 2.489 73 E HA -0.038 4.312 4.350 0.000 0.000 0.193 73 E C 1.749 178.384 176.600 0.058 0.000 1.057 73 E CA 0.028 56.471 56.400 0.072 0.000 0.866 73 E CB -0.923 28.824 29.700 0.077 0.000 0.916 73 E HN 0.150 nan 8.360 nan 0.000 0.500 74 L N 1.643 122.901 121.223 0.059 0.000 2.056 74 L HA -0.132 4.208 4.340 0.000 0.000 0.207 74 L C 2.188 179.102 176.870 0.072 0.000 1.078 74 L CA 1.780 56.635 54.840 0.024 0.000 0.749 74 L CB -0.729 41.321 42.059 -0.014 0.000 0.901 74 L HN 0.076 nan 8.230 nan 0.000 0.433 75 H N -0.791 118.363 119.070 0.140 0.000 2.290 75 H HA -0.201 4.355 4.556 0.000 0.000 0.298 75 H C 2.207 177.438 175.328 -0.161 0.000 1.087 75 H CA 1.939 58.008 56.048 0.036 0.000 1.291 75 H CB -0.348 29.439 29.762 0.042 0.000 1.369 75 H HN 0.402 nan 8.280 nan 0.000 0.492 76 Q N 0.673 120.500 119.800 0.044 0.000 2.124 76 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 76 Q C 2.380 178.312 176.000 -0.114 0.000 0.977 76 Q CA 0.883 56.656 55.803 -0.049 0.000 0.850 76 Q CB -0.503 28.231 28.738 -0.006 0.000 0.901 76 Q HN 0.334 nan 8.270 nan 0.000 0.429 77 L N -0.682 120.497 121.223 -0.074 0.000 2.012 77 L HA -0.128 4.212 4.340 0.000 0.000 0.210 77 L C 2.038 178.790 176.870 -0.197 0.000 1.073 77 L CA 1.679 56.464 54.840 -0.092 0.000 0.748 77 L CB -0.828 41.225 42.059 -0.010 0.000 0.891 77 L HN 0.150 nan 8.230 nan 0.000 0.431 78 V N 0.393 120.177 119.914 -0.216 0.000 2.343 78 V HA -0.312 3.808 4.120 0.000 0.000 0.247 78 V C 2.563 178.417 176.094 -0.400 0.000 1.051 78 V CA 2.098 64.208 62.300 -0.317 0.000 1.036 78 V CB -1.038 30.488 31.823 -0.495 0.000 0.654 78 V HN 0.642 nan 8.190 nan 0.000 0.451 79 N N 0.145 118.586 118.700 -0.431 0.000 2.120 79 N HA -0.202 4.538 4.740 0.000 0.000 0.188 79 N C 1.516 176.834 175.510 -0.321 0.000 1.024 79 N CA 1.781 54.608 53.050 -0.372 0.000 0.852 79 N CB -0.100 38.200 38.487 -0.312 0.000 1.003 79 N HN 0.459 nan 8.380 nan 0.000 0.424 80 D N -0.277 119.902 120.400 -0.368 0.000 2.144 80 D HA -0.077 4.563 4.640 0.000 0.000 0.199 80 D C 1.683 177.548 176.300 -0.726 0.000 0.984 80 D CA 1.029 54.717 54.000 -0.520 0.000 0.834 80 D CB -0.539 39.884 40.800 -0.629 0.000 0.955 80 D HN 0.289 nan 8.370 nan 0.000 0.465 81 T N 1.028 115.200 114.554 -0.636 0.000 2.746 81 T HA -0.058 4.293 4.350 0.000 0.000 0.267 81 T C 2.221 176.797 174.700 -0.208 0.000 1.039 81 T CA 0.552 62.410 62.100 -0.403 0.000 1.142 81 T CB -0.235 68.527 68.868 -0.176 0.000 0.866 81 T HN 0.128 nan 8.240 nan 0.000 0.444 82 L N 0.391 121.492 121.223 -0.203 0.000 2.046 82 L HA -0.089 4.251 4.340 0.000 0.000 0.208 82 L C 2.642 179.444 176.870 -0.114 0.000 1.077 82 L CA 1.383 56.145 54.840 -0.131 0.000 0.747 82 L CB -0.456 41.515 42.059 -0.147 0.000 0.896 82 L HN 0.212 nan 8.230 nan 0.000 0.432 83 K N 0.034 120.342 120.400 -0.153 0.000 2.147 83 K HA -0.119 4.201 4.320 0.000 0.000 0.205 83 K C 2.221 178.781 176.600 -0.068 0.000 1.049 83 K CA 1.225 57.447 56.287 -0.109 0.000 0.936 83 K CB -0.216 32.210 32.500 -0.124 0.000 0.722 83 K HN 0.282 nan 8.250 nan 0.000 0.446 84 A N 1.066 123.839 122.820 -0.079 0.000 1.930 84 A HA -0.140 4.180 4.320 0.000 0.000 0.217 84 A C 2.067 179.671 177.584 0.034 0.000 1.175 84 A CA 1.249 53.307 52.037 0.034 0.000 0.627 84 A CB -0.277 18.831 19.000 0.180 0.000 0.815 84 A HN 0.119 nan 8.150 nan 0.000 0.443 85 M N -0.178 119.427 119.600 0.008 0.000 2.175 85 M HA -0.058 4.422 4.480 0.000 0.000 0.264 85 M C 2.301 178.602 176.300 0.002 0.000 1.063 85 M CA 1.487 56.795 55.300 0.013 0.000 1.119 85 M CB -1.523 31.083 32.600 0.010 0.000 1.377 85 M HN 0.401 nan 8.290 nan 0.000 0.415 86 S N 1.153 116.845 115.700 -0.013 0.000 2.370 86 S HA -0.101 4.369 4.470 0.000 0.000 0.226 86 S C 2.079 176.676 174.600 -0.006 0.000 1.033 86 S CA 1.435 59.627 58.200 -0.014 0.000 1.011 86 S CB -0.368 62.817 63.200 -0.024 0.000 0.852 86 S HN 0.577 nan 8.310 nan 0.000 0.457 87 A N 1.299 124.119 122.820 0.001 0.000 1.969 87 A HA 0.171 4.491 4.320 0.000 0.000 0.218 87 A C 2.312 179.903 177.584 0.012 0.000 1.169 87 A CA 1.571 53.614 52.037 0.009 0.000 0.635 87 A CB -0.900 18.112 19.000 0.020 0.000 0.810 87 A HN 0.512 nan 8.150 nan 0.000 0.445 88 A N -0.113 122.717 122.820 0.017 0.000 1.930 88 A HA -0.117 4.203 4.320 0.000 0.000 0.217 88 A C 2.072 179.659 177.584 0.005 0.000 1.175 88 A CA 1.658 53.704 52.037 0.016 0.000 0.627 88 A CB -0.383 18.631 19.000 0.023 0.000 0.815 88 A HN 0.529 nan 8.150 nan 0.000 0.443 89 K N -0.801 119.599 120.400 0.001 0.000 2.063 89 K HA -0.136 4.184 4.320 0.000 0.000 0.208 89 K C 1.863 178.457 176.600 -0.009 0.000 1.048 89 K CA 1.252 57.534 56.287 -0.007 0.000 0.928 89 K CB -0.412 32.082 32.500 -0.010 0.000 0.713 89 K HN 0.473 nan 8.250 nan 0.000 0.442 90 G N 0.132 108.928 108.800 -0.006 0.000 2.848 90 G HA2 -0.072 3.888 3.960 0.000 0.000 0.208 90 G HA3 -0.072 3.888 3.960 0.000 0.000 0.208 90 G C 0.225 175.123 174.900 -0.004 0.000 1.152 90 G CA 0.022 45.118 45.100 -0.006 0.000 0.789 90 G HN 0.169 nan 8.290 nan 0.000 0.531 91 S N -1.306 114.393 115.700 -0.002 0.000 2.570 91 S HA 0.487 4.957 4.470 0.000 0.000 0.286 91 S C 0.577 175.177 174.600 -0.000 0.000 1.099 91 S CA -0.776 57.425 58.200 0.001 0.000 0.913 91 S CB 1.609 64.813 63.200 0.007 0.000 1.085 91 S HN 0.117 nan 8.310 nan 0.000 0.480 92 K N 0.930 121.332 120.400 0.002 0.000 2.374 92 K HA 0.118 4.439 4.320 0.000 0.000 0.196 92 K C -0.378 176.229 176.600 0.012 0.000 1.023 92 K CA -0.064 56.226 56.287 0.005 0.000 1.103 92 K CB 0.092 32.597 32.500 0.008 0.000 0.848 92 K HN 0.483 nan 8.250 nan 0.000 0.528 93 D N 1.960 122.367 120.400 0.011 0.000 2.338 93 D HA 0.050 4.690 4.640 0.000 0.000 0.255 93 D C -1.920 174.388 176.300 0.014 0.000 1.237 93 D CA -2.420 51.588 54.000 0.013 0.000 0.883 93 D CB 1.506 42.313 40.800 0.011 0.000 1.087 93 D HN -0.139 nan 8.370 nan 0.000 0.485 94 P HA -0.087 nan 4.420 nan 0.000 0.223 94 P C 0.882 178.190 177.300 0.013 0.000 1.144 94 P CA 0.865 63.975 63.100 0.016 0.000 0.783 94 P CB 0.164 31.874 31.700 0.017 0.000 0.771 95 A N -0.185 122.641 122.820 0.010 0.000 2.019 95 A HA -0.171 4.149 4.320 0.000 0.000 0.219 95 A C 2.214 179.805 177.584 0.011 0.000 1.164 95 A CA 2.272 54.313 52.037 0.007 0.000 0.644 95 A CB -1.811 17.192 19.000 0.004 0.000 0.805 95 A HN 0.355 nan 8.150 nan 0.000 0.449 96 T N -3.039 111.525 114.554 0.017 0.000 2.857 96 T HA 0.063 4.413 4.350 0.000 0.000 0.266 96 T C 1.931 176.650 174.700 0.032 0.000 1.048 96 T CA 1.429 63.544 62.100 0.026 0.000 1.139 96 T CB -0.838 68.044 68.868 0.024 0.000 0.874 96 T HN 0.360 nan 8.240 nan 0.000 0.455 97 G N 1.062 109.877 108.800 0.025 0.000 2.418 97 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 97 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 97 G C 1.641 176.558 174.900 0.028 0.000 1.158 97 G CA 1.043 46.160 45.100 0.028 0.000 0.771 97 G HN 0.560 nan 8.290 nan 0.000 0.545 98 Q N 0.533 120.342 119.800 0.016 0.000 2.119 98 Q HA 0.004 4.345 4.340 0.000 0.000 0.201 98 Q C 2.355 178.351 176.000 -0.008 0.000 0.972 98 Q CA 1.785 57.591 55.803 0.004 0.000 0.847 98 Q CB -0.295 28.441 28.738 -0.004 0.000 0.903 98 Q HN 0.536 nan 8.270 nan 0.000 0.433 99 K N -0.788 119.610 120.400 -0.004 0.000 2.057 99 K HA -0.108 4.212 4.320 0.000 0.000 0.207 99 K C 1.886 178.509 176.600 0.038 0.000 1.049 99 K CA 1.139 57.405 56.287 -0.034 0.000 0.931 99 K CB -0.295 32.205 32.500 -0.000 0.000 0.714 99 K HN 0.262 nan 8.250 nan 0.000 0.440 100 A N 1.372 124.261 122.820 0.116 0.000 1.908 100 A HA -0.161 4.159 4.320 0.000 0.000 0.218 100 A C 2.106 179.768 177.584 0.130 0.000 1.181 100 A CA 1.389 53.529 52.037 0.173 0.000 0.627 100 A CB -0.635 18.430 19.000 0.108 0.000 0.818 100 A HN 0.332 nan 8.150 nan 0.000 0.445 101 L N -0.536 120.727 121.223 0.066 0.000 2.083 101 L HA -0.197 4.143 4.340 0.000 0.000 0.209 101 L C 2.047 178.936 176.870 0.031 0.000 1.083 101 L CA 1.426 56.294 54.840 0.048 0.000 0.752 101 L CB -0.564 41.511 42.059 0.027 0.000 0.899 101 L HN 0.313 nan 8.230 nan 0.000 0.433 102 D N -0.899 119.488 120.400 -0.023 0.000 2.144 102 D HA -0.197 4.443 4.640 0.000 0.000 0.199 102 D C 2.078 178.333 176.300 -0.075 0.000 0.984 102 D CA 1.391 55.340 54.000 -0.086 0.000 0.834 102 D CB -0.213 40.476 40.800 -0.185 0.000 0.955 102 D HN 0.352 nan 8.370 nan 0.000 0.465 103 Y N 0.809 121.116 120.300 0.011 0.000 2.145 103 Y HA -0.102 4.449 4.550 0.000 0.000 0.286 103 Y C 2.506 178.414 175.900 0.015 0.000 1.145 103 Y CA 0.440 58.545 58.100 0.007 0.000 1.148 103 Y CB -0.161 38.298 38.460 -0.002 0.000 0.981 103 Y HN -0.083 nan 8.280 nan 0.000 0.507 104 I N -0.349 120.330 120.570 0.181 0.000 2.264 104 I HA -0.361 3.809 4.170 0.000 0.000 0.248 104 I C 2.564 178.737 176.117 0.094 0.000 1.111 104 I CA 1.130 62.499 61.300 0.114 0.000 1.382 104 I CB -0.532 37.520 38.000 0.087 0.000 1.060 104 I HN 0.212 nan 8.210 nan 0.000 0.418 105 A N 0.145 123.013 122.820 0.080 0.000 1.972 105 A HA -0.239 4.081 4.320 0.000 0.000 0.219 105 A C 2.251 179.886 177.584 0.084 0.000 1.169 105 A CA 1.444 53.526 52.037 0.074 0.000 0.635 105 A CB -0.487 18.541 19.000 0.045 0.000 0.810 105 A HN 0.486 nan 8.150 nan 0.000 0.446 106 Q N -0.526 119.323 119.800 0.083 0.000 2.079 106 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 106 Q C 1.986 178.031 176.000 0.076 0.000 0.974 106 Q CA 1.446 57.297 55.803 0.080 0.000 0.840 106 Q CB -0.301 28.494 28.738 0.095 0.000 0.898 106 Q HN 0.747 nan 8.270 nan 0.000 0.430 107 I N 1.124 121.750 120.570 0.093 0.000 2.252 107 I HA -0.264 3.906 4.170 0.000 0.000 0.245 107 I C 2.333 178.536 176.117 0.143 0.000 1.102 107 I CA 1.120 62.481 61.300 0.102 0.000 1.385 107 I CB -0.393 37.684 38.000 0.127 0.000 1.064 107 I HN 0.297 nan 8.210 nan 0.000 0.414 108 D N 1.530 122.007 120.400 0.129 0.000 2.117 108 D HA -0.263 4.377 4.640 0.000 0.000 0.197 108 D C 2.135 178.611 176.300 0.293 0.000 0.987 108 D CA 1.416 55.526 54.000 0.184 0.000 0.829 108 D CB 0.095 41.008 40.800 0.189 0.000 0.961 108 D HN 0.280 nan 8.370 nan 0.000 0.460 109 K N 0.356 120.880 120.400 0.207 0.000 2.026 109 K HA -0.144 4.176 4.320 0.000 0.000 0.208 109 K C 2.530 179.214 176.600 0.140 0.000 1.048 109 K CA 1.036 57.437 56.287 0.191 0.000 0.929 109 K CB -0.129 32.441 32.500 0.118 0.000 0.713 109 K HN 0.179 nan 8.250 nan 0.000 0.439 110 I N 0.488 121.071 120.570 0.022 0.000 2.179 110 I HA -0.261 3.909 4.170 0.000 0.000 0.242 110 I C 2.261 178.361 176.117 -0.029 0.000 1.088 110 I CA 1.115 62.300 61.300 -0.192 0.000 1.357 110 I CB -0.356 37.334 38.000 -0.516 0.000 1.051 110 I HN 0.183 nan 8.210 nan 0.000 0.409 111 F N 1.006 120.939 119.950 -0.028 0.000 2.065 111 F HA -0.292 4.235 4.527 0.000 0.000 0.298 111 F C 2.082 177.677 175.800 -0.342 0.000 1.112 111 F CA 1.846 59.704 58.000 -0.236 0.000 1.212 111 F CB -0.533 38.165 39.000 -0.504 0.000 0.975 111 F HN 0.002 nan 8.300 nan 0.000 0.476 112 W N 0.857 122.204 121.300 0.077 0.000 2.467 112 W HA -0.052 4.608 4.660 0.000 0.000 0.275 112 W C 2.364 178.846 176.519 -0.062 0.000 1.239 112 W CA 1.058 58.386 57.345 -0.029 0.000 1.266 112 W CB -0.417 29.094 29.460 0.085 0.000 1.112 112 W HN 0.075 nan 8.180 nan 0.000 0.576 113 E N -0.348 119.948 120.200 0.160 0.000 2.077 113 E HA -0.218 4.132 4.350 0.000 0.000 0.193 113 E C 2.174 178.824 176.600 0.083 0.000 0.989 113 E CA 2.002 58.486 56.400 0.139 0.000 0.800 113 E CB -0.519 29.295 29.700 0.189 0.000 0.746 113 E HN 0.285 nan 8.360 nan 0.000 0.452 114 T N -0.619 113.921 114.554 -0.022 0.000 3.007 114 T HA -0.028 4.322 4.350 0.000 0.000 0.270 114 T C 1.568 176.208 174.700 -0.099 0.000 1.107 114 T CA 0.567 62.635 62.100 -0.055 0.000 1.118 114 T CB 0.084 68.802 68.868 -0.249 0.000 0.889 114 T HN -0.104 nan 8.240 nan 0.000 0.506 115 K N 0.665 120.963 120.400 -0.170 0.000 2.426 115 K HA 0.196 4.516 4.320 0.000 0.000 0.193 115 K C 0.548 177.172 176.600 0.040 0.000 1.028 115 K CA 0.210 56.434 56.287 -0.105 0.000 1.047 115 K CB 0.156 32.577 32.500 -0.133 0.000 0.821 115 K HN 0.344 nan 8.250 nan 0.000 0.513 116 K N 1.123 121.562 120.400 0.064 0.000 2.138 116 K HA 0.236 4.557 4.320 0.000 0.000 0.251 116 K C 0.595 177.227 176.600 0.052 0.000 1.015 116 K CA -0.167 56.163 56.287 0.072 0.000 0.917 116 K CB 0.345 32.892 32.500 0.078 0.000 1.021 116 K HN -0.006 nan 8.250 nan 0.000 0.485 117 A N 0.000 122.847 122.820 0.045 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.058 52.037 0.035 0.000 0.836 117 A CB 0.000 19.018 19.000 0.029 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486