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_K DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKAMSAAKG SKDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKK 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 0.000 175.281 175.328 -0.078 0.000 0.993 1 H CA 0.000 55.813 56.048 -0.392 0.000 1.023 1 H CB 0.000 29.617 29.762 -0.242 0.000 1.292 2 C N -0.032 119.342 119.300 0.124 0.000 2.906 2 C HA 0.464 4.924 4.460 0.000 0.000 0.274 2 C C 0.785 175.796 174.990 0.035 0.000 1.257 2 C CA 0.336 59.325 59.018 -0.048 0.000 1.695 2 C CB -0.236 27.479 27.740 -0.041 0.000 1.958 2 C HN 0.524 nan 8.230 nan 0.000 0.619 3 D N -0.632 119.814 120.400 0.077 0.000 3.068 3 D HA -0.164 4.476 4.640 0.000 0.000 0.218 3 D C 0.611 176.950 176.300 0.065 0.000 1.145 3 D CA 0.897 54.950 54.000 0.087 0.000 0.896 3 D CB -1.325 39.522 40.800 0.079 0.000 1.105 3 D HN 0.522 nan 8.370 nan 0.000 0.423 4 L N 0.738 121.996 121.223 0.057 0.000 2.027 4 L HA 0.139 4.479 4.340 0.000 0.000 0.206 4 L C -1.092 175.806 176.870 0.047 0.000 1.074 4 L CA 1.485 56.352 54.840 0.045 0.000 0.745 4 L CB -1.221 40.861 42.059 0.039 0.000 0.898 4 L HN 0.142 nan 8.230 nan 0.000 0.433 5 P HA 0.116 nan 4.420 nan 0.000 0.278 5 P C 0.532 177.859 177.300 0.045 0.000 1.238 5 P CA -0.066 63.077 63.100 0.071 0.000 0.794 5 P CB 1.177 32.939 31.700 0.103 0.000 0.955 6 C N -0.693 118.618 119.300 0.018 0.000 2.634 6 C HA 0.473 4.933 4.460 0.000 0.000 0.268 6 C C 1.661 176.628 174.990 -0.038 0.000 1.322 6 C CA 0.515 59.525 59.018 -0.013 0.000 1.737 6 C CB -1.260 26.467 27.740 -0.022 0.000 1.976 6 C HN 0.801 nan 8.230 nan 0.000 0.547 7 G N 0.619 109.402 108.800 -0.030 0.000 2.179 7 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 7 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 7 G C -0.083 174.809 174.900 -0.013 0.000 0.977 7 G CA 0.319 45.459 45.100 0.067 0.000 0.641 7 G HN 0.886 nan 8.290 nan 0.000 0.533 8 V N 0.880 120.624 119.914 -0.283 0.000 2.370 8 V HA 0.724 4.844 4.120 0.000 0.000 0.279 8 V C -0.291 175.454 176.094 -0.582 0.000 1.029 8 V CA -0.506 61.593 62.300 -0.335 0.000 0.870 8 V CB 0.744 32.322 31.823 -0.409 0.000 0.984 8 V HN 0.275 nan 8.190 nan 0.000 0.451 9 Y N 2.245 122.453 120.300 -0.153 0.000 2.534 9 Y HA 0.670 5.220 4.550 0.000 0.000 0.345 9 Y C -0.436 175.265 175.900 -0.331 0.000 1.031 9 Y CA -0.975 56.995 58.100 -0.218 0.000 1.022 9 Y CB 2.397 40.722 38.460 -0.224 0.000 1.292 9 Y HN 0.555 nan 8.280 nan 0.000 0.459 10 D N 2.459 122.670 120.400 -0.315 0.000 2.804 10 D HA 0.262 4.902 4.640 0.000 0.000 0.209 10 D C -2.542 173.454 176.300 -0.506 0.000 1.314 10 D CA -1.858 51.860 54.000 -0.469 0.000 0.894 10 D CB 2.745 43.468 40.800 -0.127 0.000 1.615 10 D HN 0.124 nan 8.370 nan 0.000 0.571 11 P HA -0.043 nan 4.420 nan 0.000 0.226 11 P C 1.065 178.253 177.300 -0.187 0.000 1.146 11 P CA 0.944 63.797 63.100 -0.413 0.000 0.773 11 P CB 0.278 31.730 31.700 -0.413 0.000 0.772 12 A N -0.217 122.525 122.820 -0.130 0.000 2.024 12 A HA -0.283 4.037 4.320 0.000 0.000 0.220 12 A C 2.174 179.693 177.584 -0.109 0.000 1.164 12 A CA 1.525 53.523 52.037 -0.064 0.000 0.643 12 A CB -0.988 17.999 19.000 -0.022 0.000 0.806 12 A HN 0.259 nan 8.150 nan 0.000 0.451 13 Q N -0.593 119.081 119.800 -0.209 0.000 2.020 13 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 13 Q C 2.502 178.356 176.000 -0.245 0.000 0.982 13 Q CA 1.466 57.046 55.803 -0.371 0.000 0.838 13 Q CB -0.434 27.841 28.738 -0.772 0.000 0.899 13 Q HN 0.678 nan 8.270 nan 0.000 0.423 14 A N 1.528 124.274 122.820 -0.123 0.000 1.908 14 A HA -0.241 4.079 4.320 0.000 0.000 0.218 14 A C 2.092 179.710 177.584 0.057 0.000 1.181 14 A CA 1.691 53.780 52.037 0.087 0.000 0.627 14 A CB -0.586 18.461 19.000 0.078 0.000 0.818 14 A HN 0.265 nan 8.150 nan 0.000 0.445 15 R N -0.353 120.152 120.500 0.009 0.000 2.081 15 R HA -0.077 4.263 4.340 0.000 0.000 0.235 15 R C 1.921 178.238 176.300 0.027 0.000 1.131 15 R CA 1.821 57.934 56.100 0.022 0.000 0.960 15 R CB -0.397 29.912 30.300 0.015 0.000 0.856 15 R HN 0.537 nan 8.270 nan 0.000 0.436 16 I N 0.981 121.560 120.570 0.015 0.000 2.315 16 I HA -0.216 3.954 4.170 0.000 0.000 0.248 16 I C 2.106 178.248 176.117 0.042 0.000 1.117 16 I CA 1.012 62.325 61.300 0.022 0.000 1.404 16 I CB -0.205 37.800 38.000 0.009 0.000 1.071 16 I HN 0.203 nan 8.210 nan 0.000 0.419 17 E N 0.992 121.233 120.200 0.068 0.000 2.072 17 E HA -0.176 4.174 4.350 0.000 0.000 0.191 17 E C 2.367 179.003 176.600 0.061 0.000 0.985 17 E CA 1.429 57.879 56.400 0.082 0.000 0.801 17 E CB -0.334 29.450 29.700 0.141 0.000 0.750 17 E HN 0.494 nan 8.360 nan 0.000 0.452 18 A N 1.737 124.593 122.820 0.061 0.000 1.972 18 A HA -0.178 4.142 4.320 0.000 0.000 0.219 18 A C 2.022 179.629 177.584 0.038 0.000 1.169 18 A CA 1.186 53.253 52.037 0.049 0.000 0.635 18 A CB -0.243 18.790 19.000 0.055 0.000 0.810 18 A HN 0.078 nan 8.150 nan 0.000 0.446 19 E N 0.461 120.682 120.200 0.035 0.000 2.077 19 E HA -0.159 4.191 4.350 0.000 0.000 0.193 19 E C 2.487 179.103 176.600 0.027 0.000 0.989 19 E CA 1.558 57.975 56.400 0.028 0.000 0.800 19 E CB -0.487 29.228 29.700 0.025 0.000 0.746 19 E HN 0.784 nan 8.360 nan 0.000 0.452 20 S N 0.631 116.348 115.700 0.028 0.000 2.383 20 S HA -0.100 4.370 4.470 0.000 0.000 0.227 20 S C 2.309 176.920 174.600 0.019 0.000 1.026 20 S CA 1.151 59.365 58.200 0.024 0.000 0.981 20 S CB -0.620 62.594 63.200 0.025 0.000 0.818 20 S HN 0.034 nan 8.310 nan 0.000 0.472 21 V N 2.661 122.587 119.914 0.020 0.000 2.255 21 V HA -0.214 3.906 4.120 0.000 0.000 0.247 21 V C 2.819 178.922 176.094 0.014 0.000 1.051 21 V CA 2.369 64.677 62.300 0.013 0.000 1.018 21 V CB -0.813 31.020 31.823 0.018 0.000 0.641 21 V HN 0.600 nan 8.190 nan 0.000 0.445 22 K N 0.027 120.439 120.400 0.021 0.000 2.097 22 K HA -0.174 4.146 4.320 0.000 0.000 0.206 22 K C 2.189 178.803 176.600 0.023 0.000 1.049 22 K CA 1.497 57.797 56.287 0.021 0.000 0.933 22 K CB -0.326 32.187 32.500 0.022 0.000 0.717 22 K HN 0.431 nan 8.250 nan 0.000 0.442 23 A N 0.648 123.483 122.820 0.025 0.000 1.908 23 A HA -0.121 4.199 4.320 0.000 0.000 0.218 23 A C 2.212 179.819 177.584 0.038 0.000 1.181 23 A CA 1.681 53.737 52.037 0.031 0.000 0.627 23 A CB -0.594 18.424 19.000 0.031 0.000 0.818 23 A HN 0.182 nan 8.150 nan 0.000 0.445 24 V N -0.153 119.775 119.914 0.024 0.000 2.358 24 V HA -0.310 3.810 4.120 0.000 0.000 0.246 24 V C 2.621 178.727 176.094 0.019 0.000 1.047 24 V CA 2.193 64.501 62.300 0.013 0.000 1.035 24 V CB -0.949 30.858 31.823 -0.026 0.000 0.658 24 V HN 0.645 nan 8.190 nan 0.000 0.452 25 Q N -0.157 119.652 119.800 0.015 0.000 2.061 25 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 25 Q C 2.281 178.305 176.000 0.039 0.000 0.984 25 Q CA 2.125 57.940 55.803 0.020 0.000 0.846 25 Q CB -0.240 28.508 28.738 0.016 0.000 0.902 25 Q HN 0.704 nan 8.270 nan 0.000 0.421 26 E N 0.413 120.638 120.200 0.041 0.000 2.058 26 E HA -0.178 4.172 4.350 0.000 0.000 0.194 26 E C 1.979 178.623 176.600 0.073 0.000 0.997 26 E CA 0.832 57.260 56.400 0.047 0.000 0.801 26 E CB 0.080 29.803 29.700 0.039 0.000 0.746 26 E HN 0.140 nan 8.360 nan 0.000 0.450 27 K N 0.365 120.828 120.400 0.106 0.000 2.147 27 K HA -0.092 4.228 4.320 0.000 0.000 0.205 27 K C 1.999 178.757 176.600 0.263 0.000 1.049 27 K CA 1.098 57.495 56.287 0.184 0.000 0.936 27 K CB -0.251 32.421 32.500 0.287 0.000 0.722 27 K HN 0.275 nan 8.250 nan 0.000 0.446 28 M N 0.185 119.905 119.600 0.200 0.000 2.279 28 M HA -0.089 4.391 4.480 0.000 0.000 0.264 28 M C 2.088 178.475 176.300 0.145 0.000 1.062 28 M CA 1.290 56.710 55.300 0.198 0.000 1.099 28 M CB -0.311 32.333 32.600 0.074 0.000 1.394 28 M HN 0.070 nan 8.290 nan 0.000 0.426 29 A N -0.078 122.799 122.820 0.096 0.000 2.119 29 A HA 0.106 4.427 4.320 0.000 0.000 0.217 29 A C 2.081 179.695 177.584 0.049 0.000 1.153 29 A CA 1.396 53.469 52.037 0.061 0.000 0.692 29 A CB -0.758 18.268 19.000 0.043 0.000 0.799 29 A HN 0.541 nan 8.150 nan 0.000 0.458 30 G N -1.242 107.589 108.800 0.052 0.000 3.126 30 G HA2 0.274 4.234 3.960 0.000 0.000 0.224 30 G HA3 0.274 4.234 3.960 0.000 0.000 0.224 30 G C 0.015 174.888 174.900 -0.045 0.000 1.142 30 G CA 0.240 45.342 45.100 0.002 0.000 0.759 30 G HN 0.381 nan 8.290 nan 0.000 0.550 31 N N 0.842 119.533 118.700 -0.015 0.000 2.699 31 N HA 0.073 4.813 4.740 0.000 0.000 0.271 31 N C -0.500 175.049 175.510 0.065 0.000 1.216 31 N CA -0.492 52.508 53.050 -0.084 0.000 0.844 31 N CB 1.458 39.677 38.487 -0.447 0.000 1.462 31 N HN 0.022 nan 8.380 nan 0.000 0.555 32 D N 0.758 121.190 120.400 0.052 0.000 2.328 32 D HA 0.022 4.662 4.640 0.000 0.000 0.226 32 D C -0.034 176.325 176.300 0.098 0.000 1.066 32 D CA -0.140 53.909 54.000 0.082 0.000 0.861 32 D CB -0.188 40.641 40.800 0.048 0.000 0.912 32 D HN 0.502 nan 8.370 nan 0.000 0.521 33 D N 0.839 121.304 120.400 0.108 0.000 2.487 33 D HA 0.004 4.644 4.640 0.000 0.000 0.243 33 D C -1.462 174.940 176.300 0.169 0.000 1.154 33 D CA -1.260 52.816 54.000 0.127 0.000 0.876 33 D CB 1.369 42.249 40.800 0.133 0.000 1.161 33 D HN -0.111 nan 8.370 nan 0.000 0.478 34 P HA -0.175 nan 4.420 nan 0.000 0.216 34 P C 0.805 178.194 177.300 0.147 0.000 1.150 34 P CA 1.185 64.354 63.100 0.115 0.000 0.837 34 P CB 0.056 31.809 31.700 0.089 0.000 0.786 35 H N -1.586 117.531 119.070 0.078 0.000 2.353 35 H HA -0.126 4.430 4.556 0.000 0.000 0.300 35 H C 1.795 177.178 175.328 0.092 0.000 1.090 35 H CA 1.468 57.557 56.048 0.068 0.000 1.327 35 H CB -1.033 28.770 29.762 0.069 0.000 1.383 35 H HN 0.026 nan 8.280 nan 0.000 0.508 36 F N 0.827 120.787 119.950 0.018 0.000 2.102 36 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 36 F C 2.337 178.102 175.800 -0.057 0.000 1.105 36 F CA 1.481 59.453 58.000 -0.047 0.000 1.239 36 F CB -0.102 38.901 39.000 0.006 0.000 0.991 36 F HN 0.178 nan 8.300 nan 0.000 0.474 37 Q N -0.108 119.693 119.800 0.001 0.000 2.096 37 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 37 Q C 2.207 178.101 176.000 -0.177 0.000 0.982 37 Q CA 2.260 58.007 55.803 -0.094 0.000 0.850 37 Q CB -1.005 27.751 28.738 0.029 0.000 0.901 37 Q HN 0.421 nan 8.270 nan 0.000 0.422 38 T N 0.874 115.343 114.554 -0.141 0.000 2.737 38 T HA -0.084 4.266 4.350 0.000 0.000 0.265 38 T C 1.899 176.469 174.700 -0.217 0.000 1.038 38 T CA 1.008 63.023 62.100 -0.141 0.000 1.144 38 T CB -0.085 68.730 68.868 -0.088 0.000 0.866 38 T HN 0.283 nan 8.240 nan 0.000 0.434 39 R N 1.059 121.365 120.500 -0.324 0.000 2.096 39 R HA 0.034 4.374 4.340 0.000 0.000 0.235 39 R C 2.801 178.906 176.300 -0.325 0.000 1.127 39 R CA 1.242 57.149 56.100 -0.322 0.000 0.968 39 R CB -0.465 29.617 30.300 -0.362 0.000 0.861 39 R HN 0.348 nan 8.270 nan 0.000 0.440 40 A N 0.529 123.062 122.820 -0.478 0.000 1.902 40 A HA -0.151 4.169 4.320 0.000 0.000 0.217 40 A C 2.166 179.615 177.584 -0.225 0.000 1.181 40 A CA 1.900 53.688 52.037 -0.416 0.000 0.623 40 A CB -0.779 17.875 19.000 -0.576 0.000 0.818 40 A HN 0.263 nan 8.150 nan 0.000 0.443 41 T N -0.317 114.123 114.554 -0.190 0.000 2.746 41 T HA -0.121 4.229 4.350 0.000 0.000 0.267 41 T C 1.888 176.530 174.700 -0.098 0.000 1.039 41 T CA 1.522 63.553 62.100 -0.116 0.000 1.142 41 T CB -0.466 68.347 68.868 -0.092 0.000 0.866 41 T HN 0.152 nan 8.240 nan 0.000 0.444 42 V N 1.323 121.170 119.914 -0.110 0.000 2.255 42 V HA -0.169 3.951 4.120 0.000 0.000 0.247 42 V C 2.381 178.428 176.094 -0.078 0.000 1.051 42 V CA 1.694 63.942 62.300 -0.087 0.000 1.018 42 V CB -0.529 31.237 31.823 -0.095 0.000 0.641 42 V HN 0.474 nan 8.190 nan 0.000 0.445 43 I N -0.503 120.010 120.570 -0.095 0.000 2.286 43 I HA -0.222 3.948 4.170 0.000 0.000 0.245 43 I C 2.549 178.631 176.117 -0.058 0.000 1.104 43 I CA 1.580 62.836 61.300 -0.074 0.000 1.397 43 I CB -0.372 37.576 38.000 -0.088 0.000 1.072 43 I HN 0.280 nan 8.210 nan 0.000 0.417 44 K N 1.165 121.525 120.400 -0.067 0.000 2.063 44 K HA -0.291 4.029 4.320 0.000 0.000 0.208 44 K C 2.039 178.620 176.600 -0.033 0.000 1.048 44 K CA 1.935 58.196 56.287 -0.045 0.000 0.928 44 K CB -0.022 32.449 32.500 -0.049 0.000 0.713 44 K HN 0.084 nan 8.250 nan 0.000 0.442 45 E N 0.658 120.834 120.200 -0.040 0.000 2.085 45 E HA -0.212 4.138 4.350 0.000 0.000 0.194 45 E C 2.019 178.602 176.600 -0.028 0.000 0.994 45 E CA 1.749 58.130 56.400 -0.032 0.000 0.801 45 E CB 0.045 29.723 29.700 -0.036 0.000 0.743 45 E HN 0.389 nan 8.360 nan 0.000 0.453 46 Q N -0.610 119.171 119.800 -0.033 0.000 2.050 46 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 46 Q C 2.183 178.169 176.000 -0.022 0.000 0.980 46 Q CA 1.327 57.111 55.803 -0.030 0.000 0.840 46 Q CB -0.054 28.665 28.738 -0.032 0.000 0.898 46 Q HN 0.082 nan 8.270 nan 0.000 0.424 47 R N 0.356 120.849 120.500 -0.013 0.000 2.092 47 R HA 0.002 4.342 4.340 0.000 0.000 0.231 47 R C 2.070 178.377 176.300 0.012 0.000 1.119 47 R CA 1.253 57.356 56.100 0.005 0.000 0.970 47 R CB -1.169 29.137 30.300 0.011 0.000 0.864 47 R HN 0.283 nan 8.270 nan 0.000 0.440 48 A N 1.184 124.006 122.820 0.003 0.000 1.933 48 A HA -0.196 4.124 4.320 0.000 0.000 0.218 48 A C 2.164 179.749 177.584 0.002 0.000 1.175 48 A CA 1.729 53.770 52.037 0.007 0.000 0.628 48 A CB -0.327 18.673 19.000 0.000 0.000 0.814 48 A HN 0.308 nan 8.150 nan 0.000 0.444 49 E N 0.206 120.399 120.200 -0.011 0.000 2.106 49 E HA -0.101 4.249 4.350 0.000 0.000 0.192 49 E C 1.793 178.376 176.600 -0.028 0.000 0.984 49 E CA 1.105 57.494 56.400 -0.018 0.000 0.806 49 E CB -0.390 29.293 29.700 -0.028 0.000 0.750 49 E HN 0.604 nan 8.360 nan 0.000 0.458 50 L N -0.132 121.063 121.223 -0.046 0.000 2.056 50 L HA -0.116 4.224 4.340 0.000 0.000 0.207 50 L C 2.533 179.332 176.870 -0.119 0.000 1.078 50 L CA 1.067 55.838 54.840 -0.115 0.000 0.749 50 L CB -0.636 41.382 42.059 -0.069 0.000 0.901 50 L HN 0.229 nan 8.230 nan 0.000 0.433 51 A N 0.269 123.106 122.820 0.029 0.000 1.908 51 A HA -0.250 4.070 4.320 0.000 0.000 0.218 51 A C 2.326 179.949 177.584 0.065 0.000 1.181 51 A CA 1.878 53.977 52.037 0.104 0.000 0.627 51 A CB -0.397 18.655 19.000 0.086 0.000 0.818 51 A HN 0.330 nan 8.150 nan 0.000 0.445 52 K N -1.578 118.839 120.400 0.028 0.000 2.057 52 K HA -0.204 4.116 4.320 0.000 0.000 0.207 52 K C 2.075 178.694 176.600 0.031 0.000 1.049 52 K CA 1.653 57.953 56.287 0.022 0.000 0.931 52 K CB -0.361 32.144 32.500 0.009 0.000 0.714 52 K HN 0.764 nan 8.250 nan 0.000 0.440 53 H N 0.715 119.735 119.070 -0.084 0.000 2.319 53 H HA -0.152 4.404 4.556 0.000 0.000 0.299 53 H C 2.010 177.322 175.328 -0.025 0.000 1.092 53 H CA 1.933 57.923 56.048 -0.097 0.000 1.302 53 H CB -0.008 29.626 29.762 -0.213 0.000 1.373 53 H HN 0.256 nan 8.280 nan 0.000 0.497 54 H N -0.737 118.326 119.070 -0.011 0.000 2.353 54 H HA -0.098 4.458 4.556 0.000 0.000 0.300 54 H C 2.648 177.958 175.328 -0.030 0.000 1.090 54 H CA 1.487 57.510 56.048 -0.042 0.000 1.327 54 H CB -0.540 29.245 29.762 0.039 0.000 1.383 54 H HN 0.286 nan 8.280 nan 0.000 0.508 55 V N 0.179 120.165 119.914 0.120 0.000 2.307 55 V HA -0.222 3.898 4.120 0.000 0.000 0.245 55 V C 2.720 178.903 176.094 0.147 0.000 1.045 55 V CA 1.888 64.253 62.300 0.109 0.000 1.024 55 V CB -0.649 31.212 31.823 0.064 0.000 0.651 55 V HN 0.382 nan 8.190 nan 0.000 0.449 56 S N -0.461 115.298 115.700 0.100 0.000 2.370 56 S HA -0.186 4.284 4.470 0.000 0.000 0.226 56 S C 1.982 176.722 174.600 0.234 0.000 1.033 56 S CA 1.914 60.226 58.200 0.187 0.000 1.011 56 S CB -0.219 63.046 63.200 0.109 0.000 0.852 56 S HN 0.326 nan 8.310 nan 0.000 0.457 57 V N 2.051 122.002 119.914 0.061 0.000 2.343 57 V HA -0.137 3.983 4.120 0.000 0.000 0.247 57 V C 2.351 178.581 176.094 0.226 0.000 1.051 57 V CA 1.741 64.102 62.300 0.101 0.000 1.036 57 V CB -0.665 31.146 31.823 -0.019 0.000 0.654 57 V HN 0.476 nan 8.190 nan 0.000 0.451 58 L N -1.530 119.822 121.223 0.216 0.000 2.012 58 L HA -0.249 4.091 4.340 0.000 0.000 0.210 58 L C 2.324 179.426 176.870 0.386 0.000 1.073 58 L CA 2.369 57.310 54.840 0.169 0.000 0.748 58 L CB -0.585 41.545 42.059 0.119 0.000 0.891 58 L HN 0.544 nan 8.230 nan 0.000 0.431 59 W N 0.951 122.454 121.300 0.339 0.000 2.379 59 W HA -0.205 4.456 4.660 0.000 0.000 0.307 59 W C 2.948 179.720 176.519 0.421 0.000 1.200 59 W CA 1.746 59.383 57.345 0.486 0.000 1.297 59 W CB -0.306 29.343 29.460 0.314 0.000 1.140 59 W HN 0.233 nan 8.180 nan 0.000 0.507 60 S N -1.055 114.764 115.700 0.199 0.000 2.425 60 S HA -0.082 4.388 4.470 0.000 0.000 0.225 60 S C 1.249 175.861 174.600 0.021 0.000 1.024 60 S CA 1.451 59.615 58.200 -0.061 0.000 0.951 60 S CB -0.328 62.889 63.200 0.028 0.000 0.796 60 S HN 0.172 nan 8.310 nan 0.000 0.498 61 D N -0.400 120.064 120.400 0.106 0.000 2.615 61 D HA 0.179 4.819 4.640 0.000 0.000 0.259 61 D C 1.547 177.839 176.300 -0.013 0.000 0.999 61 D CA 0.599 54.677 54.000 0.130 0.000 0.938 61 D CB -0.535 40.445 40.800 0.300 0.000 1.121 61 D HN 0.434 nan 8.370 nan 0.000 0.487 62 Y N 0.774 120.830 120.300 -0.406 0.000 2.176 62 Y HA 0.138 4.688 4.550 0.000 0.000 0.291 62 Y C 0.261 175.899 175.900 -0.436 0.000 1.122 62 Y CA 0.582 58.168 58.100 -0.856 0.000 1.128 62 Y CB -0.286 37.313 38.460 -1.435 0.000 1.005 62 Y HN -0.244 nan 8.280 nan 0.000 0.509 63 F N 2.854 122.650 119.950 -0.257 0.000 2.471 63 F HA 0.231 4.758 4.527 0.000 0.000 0.353 63 F C 0.347 175.974 175.800 -0.289 0.000 1.113 63 F CA -0.100 57.708 58.000 -0.321 0.000 1.262 63 F CB 0.491 39.343 39.000 -0.247 0.000 1.146 63 F HN -0.098 nan 8.300 nan 0.000 0.578 64 K N 3.055 123.369 120.400 -0.143 0.000 2.395 64 K HA 0.339 4.659 4.320 0.000 0.000 0.245 64 K C -2.122 174.298 176.600 -0.300 0.000 1.017 64 K CA -1.829 54.316 56.287 -0.237 0.000 0.852 64 K CB 1.022 33.299 32.500 -0.372 0.000 1.311 64 K HN 0.076 nan 8.250 nan 0.000 0.452 65 P HA -0.159 nan 4.420 nan 0.000 0.216 65 P C -1.477 175.778 177.300 -0.075 0.000 1.157 65 P CA 1.870 65.021 63.100 0.085 0.000 0.880 65 P CB -0.757 30.967 31.700 0.041 0.000 0.791 66 P HA -0.178 nan 4.420 nan 0.000 0.218 66 P C 1.141 178.333 177.300 -0.181 0.000 1.148 66 P CA 1.692 64.659 63.100 -0.222 0.000 0.822 66 P CB -0.636 30.885 31.700 -0.299 0.000 0.784 67 H N -1.737 117.219 119.070 -0.190 0.000 2.357 67 H HA -0.051 4.505 4.556 0.000 0.000 0.301 67 H C 1.770 176.998 175.328 -0.165 0.000 1.082 67 H CA 0.766 56.710 56.048 -0.173 0.000 1.342 67 H CB -0.591 28.960 29.762 -0.352 0.000 1.389 67 H HN 0.060 nan 8.280 nan 0.000 0.511 68 F N 1.295 121.286 119.950 0.069 0.000 2.234 68 F HA -0.100 4.427 4.527 0.000 0.000 0.299 68 F C 2.305 178.082 175.800 -0.038 0.000 1.087 68 F CA 0.805 58.758 58.000 -0.078 0.000 1.340 68 F CB -0.316 38.596 39.000 -0.147 0.000 1.031 68 F HN 0.197 nan 8.300 nan 0.000 0.500 69 E N 0.390 120.664 120.200 0.123 0.000 2.028 69 E HA -0.237 4.113 4.350 0.000 0.000 0.191 69 E C 2.210 178.800 176.600 -0.016 0.000 0.988 69 E CA 1.172 57.600 56.400 0.046 0.000 0.799 69 E CB -0.233 29.472 29.700 0.009 0.000 0.755 69 E HN 0.345 nan 8.360 nan 0.000 0.447 70 K N -0.083 120.275 120.400 -0.071 0.000 2.148 70 K HA -0.108 4.212 4.320 0.000 0.000 0.204 70 K C 0.061 176.409 176.600 -0.419 0.000 1.050 70 K CA 0.899 57.022 56.287 -0.273 0.000 0.942 70 K CB 0.157 32.413 32.500 -0.406 0.000 0.724 70 K HN 0.041 nan 8.250 nan 0.000 0.446 71 Y N 0.589 120.884 120.300 -0.010 0.000 2.837 71 Y HA 0.261 4.811 4.550 0.000 0.000 0.356 71 Y C -1.977 173.921 175.900 -0.004 0.000 1.035 71 Y CA -2.372 55.717 58.100 -0.019 0.000 1.165 71 Y CB 1.393 39.812 38.460 -0.068 0.000 1.147 71 Y HN 0.114 nan 8.280 nan 0.000 0.628 72 P HA -0.204 nan 4.420 nan 0.000 0.225 72 P C 1.052 178.404 177.300 0.087 0.000 1.148 72 P CA 1.351 64.501 63.100 0.083 0.000 0.779 72 P CB 0.428 32.162 31.700 0.057 0.000 0.780 73 E N -0.012 120.248 120.200 0.100 0.000 2.435 73 E HA -0.078 4.272 4.350 0.000 0.000 0.195 73 E C 1.767 178.411 176.600 0.074 0.000 1.029 73 E CA 0.207 56.659 56.400 0.087 0.000 0.865 73 E CB -0.825 28.929 29.700 0.090 0.000 0.833 73 E HN 0.162 nan 8.360 nan 0.000 0.510 74 L N 1.620 122.886 121.223 0.073 0.000 2.056 74 L HA -0.111 4.229 4.340 0.000 0.000 0.207 74 L C 2.241 179.166 176.870 0.092 0.000 1.078 74 L CA 1.697 56.555 54.840 0.030 0.000 0.749 74 L CB -0.697 41.339 42.059 -0.039 0.000 0.901 74 L HN 0.071 nan 8.230 nan 0.000 0.433 75 H N -0.786 118.392 119.070 0.181 0.000 2.319 75 H HA -0.198 4.358 4.556 0.000 0.000 0.299 75 H C 2.185 177.436 175.328 -0.129 0.000 1.092 75 H CA 1.913 58.008 56.048 0.079 0.000 1.302 75 H CB -0.288 29.524 29.762 0.084 0.000 1.373 75 H HN 0.397 nan 8.280 nan 0.000 0.497 76 Q N 0.710 120.547 119.800 0.062 0.000 2.119 76 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 76 Q C 2.371 178.315 176.000 -0.093 0.000 0.972 76 Q CA 0.796 56.580 55.803 -0.031 0.000 0.847 76 Q CB -0.489 28.255 28.738 0.010 0.000 0.903 76 Q HN 0.336 nan 8.270 nan 0.000 0.433 77 L N -0.664 120.529 121.223 -0.049 0.000 2.012 77 L HA -0.130 4.210 4.340 0.000 0.000 0.210 77 L C 2.025 178.794 176.870 -0.168 0.000 1.073 77 L CA 1.737 56.544 54.840 -0.056 0.000 0.748 77 L CB -0.891 41.176 42.059 0.013 0.000 0.891 77 L HN 0.144 nan 8.230 nan 0.000 0.431 78 V N 0.429 120.228 119.914 -0.192 0.000 2.343 78 V HA -0.303 3.817 4.120 0.000 0.000 0.247 78 V C 2.572 178.437 176.094 -0.381 0.000 1.051 78 V CA 2.063 64.189 62.300 -0.290 0.000 1.036 78 V CB -1.033 30.513 31.823 -0.462 0.000 0.654 78 V HN 0.645 nan 8.190 nan 0.000 0.451 79 N N 0.203 118.651 118.700 -0.419 0.000 2.069 79 N HA -0.213 4.527 4.740 0.000 0.000 0.191 79 N C 1.524 176.842 175.510 -0.321 0.000 1.031 79 N CA 1.875 54.704 53.050 -0.368 0.000 0.852 79 N CB -0.103 38.200 38.487 -0.305 0.000 1.018 79 N HN 0.457 nan 8.380 nan 0.000 0.423 80 D N -0.271 119.909 120.400 -0.366 0.000 2.144 80 D HA -0.078 4.562 4.640 0.000 0.000 0.199 80 D C 1.708 177.551 176.300 -0.762 0.000 0.984 80 D CA 1.007 54.691 54.000 -0.526 0.000 0.834 80 D CB -0.555 39.873 40.800 -0.620 0.000 0.955 80 D HN 0.298 nan 8.370 nan 0.000 0.465 81 T N 1.097 115.257 114.554 -0.657 0.000 2.708 81 T HA -0.068 4.283 4.350 0.000 0.000 0.266 81 T C 2.232 176.799 174.700 -0.222 0.000 1.037 81 T CA 0.595 62.445 62.100 -0.417 0.000 1.146 81 T CB -0.265 68.498 68.868 -0.174 0.000 0.865 81 T HN 0.127 nan 8.240 nan 0.000 0.435 82 L N 0.378 121.476 121.223 -0.207 0.000 2.046 82 L HA -0.092 4.248 4.340 0.000 0.000 0.208 82 L C 2.667 179.462 176.870 -0.125 0.000 1.077 82 L CA 1.401 56.158 54.840 -0.138 0.000 0.747 82 L CB -0.467 41.501 42.059 -0.152 0.000 0.896 82 L HN 0.208 nan 8.230 nan 0.000 0.432 83 K N 0.031 120.335 120.400 -0.161 0.000 2.097 83 K HA -0.131 4.189 4.320 0.000 0.000 0.206 83 K C 2.228 178.781 176.600 -0.079 0.000 1.049 83 K CA 1.261 57.479 56.287 -0.116 0.000 0.933 83 K CB -0.218 32.205 32.500 -0.129 0.000 0.717 83 K HN 0.288 nan 8.250 nan 0.000 0.442 84 A N 0.958 123.721 122.820 -0.096 0.000 1.933 84 A HA -0.181 4.139 4.320 0.000 0.000 0.218 84 A C 2.078 179.675 177.584 0.021 0.000 1.175 84 A CA 1.413 53.459 52.037 0.014 0.000 0.628 84 A CB -0.338 18.741 19.000 0.132 0.000 0.814 84 A HN 0.224 nan 8.150 nan 0.000 0.444 85 M N -0.033 119.564 119.600 -0.005 0.000 2.200 85 M HA -0.025 4.455 4.480 0.000 0.000 0.265 85 M C 2.110 178.408 176.300 -0.004 0.000 1.066 85 M CA 1.898 57.201 55.300 0.005 0.000 1.127 85 M CB -0.571 32.031 32.600 0.003 0.000 1.379 85 M HN 0.283 nan 8.290 nan 0.000 0.420 86 S N 0.447 116.136 115.700 -0.019 0.000 2.370 86 S HA -0.101 4.369 4.470 0.000 0.000 0.226 86 S C 2.023 176.617 174.600 -0.010 0.000 1.033 86 S CA 1.313 59.502 58.200 -0.018 0.000 1.011 86 S CB -0.745 62.437 63.200 -0.029 0.000 0.852 86 S HN 0.679 nan 8.310 nan 0.000 0.457 87 A N 1.252 124.070 122.820 -0.004 0.000 1.972 87 A HA 0.158 4.478 4.320 0.000 0.000 0.219 87 A C 2.289 179.879 177.584 0.009 0.000 1.169 87 A CA 1.589 53.628 52.037 0.005 0.000 0.635 87 A CB -0.846 18.163 19.000 0.015 0.000 0.810 87 A HN 0.512 nan 8.150 nan 0.000 0.446 88 A N -0.181 122.646 122.820 0.012 0.000 1.929 88 A HA -0.082 4.238 4.320 0.000 0.000 0.216 88 A C 2.055 179.641 177.584 0.002 0.000 1.176 88 A CA 1.564 53.608 52.037 0.012 0.000 0.628 88 A CB -0.378 18.634 19.000 0.020 0.000 0.816 88 A HN 0.511 nan 8.150 nan 0.000 0.444 89 K N -0.755 119.644 120.400 -0.003 0.000 2.074 89 K HA -0.169 4.151 4.320 0.000 0.000 0.209 89 K C 1.818 178.411 176.600 -0.012 0.000 1.048 89 K CA 1.381 57.661 56.287 -0.010 0.000 0.926 89 K CB -0.428 32.064 32.500 -0.013 0.000 0.713 89 K HN 0.479 nan 8.250 nan 0.000 0.444 90 G N -0.030 108.765 108.800 -0.008 0.000 2.920 90 G HA2 -0.057 3.903 3.960 0.000 0.000 0.208 90 G HA3 -0.057 3.903 3.960 0.000 0.000 0.208 90 G C 0.166 175.063 174.900 -0.005 0.000 1.159 90 G CA -0.042 45.053 45.100 -0.008 0.000 0.784 90 G HN 0.168 nan 8.290 nan 0.000 0.535 91 S N -1.159 114.539 115.700 -0.003 0.000 2.548 91 S HA 0.469 4.939 4.470 0.000 0.000 0.286 91 S C 0.660 175.260 174.600 -0.001 0.000 1.098 91 S CA -0.766 57.434 58.200 0.000 0.000 0.930 91 S CB 1.599 64.803 63.200 0.006 0.000 1.070 91 S HN 0.137 nan 8.310 nan 0.000 0.480 92 K N 1.076 121.477 120.400 0.002 0.000 2.393 92 K HA 0.106 4.426 4.320 0.000 0.000 0.193 92 K C -0.281 176.326 176.600 0.011 0.000 1.026 92 K CA 0.007 56.297 56.287 0.004 0.000 1.064 92 K CB 0.070 32.575 32.500 0.008 0.000 0.833 92 K HN 0.481 nan 8.250 nan 0.000 0.521 93 D N 1.806 122.213 120.400 0.011 0.000 2.325 93 D HA 0.047 4.687 4.640 0.000 0.000 0.251 93 D C -1.864 174.445 176.300 0.015 0.000 1.196 93 D CA -2.475 51.533 54.000 0.013 0.000 0.866 93 D CB 1.481 42.288 40.800 0.012 0.000 1.101 93 D HN -0.137 nan 8.370 nan 0.000 0.476 94 P HA -0.070 nan 4.420 nan 0.000 0.225 94 P C 0.875 178.184 177.300 0.015 0.000 1.148 94 P CA 0.703 63.813 63.100 0.017 0.000 0.779 94 P CB 0.123 31.834 31.700 0.018 0.000 0.780 95 A N 0.012 122.840 122.820 0.013 0.000 2.019 95 A HA -0.157 4.163 4.320 0.000 0.000 0.219 95 A C 2.220 179.813 177.584 0.015 0.000 1.164 95 A CA 2.247 54.291 52.037 0.010 0.000 0.644 95 A CB -1.753 17.251 19.000 0.007 0.000 0.805 95 A HN 0.363 nan 8.150 nan 0.000 0.449 96 T N -3.120 111.446 114.554 0.020 0.000 2.851 96 T HA 0.071 4.421 4.350 0.000 0.000 0.262 96 T C 1.940 176.661 174.700 0.035 0.000 1.043 96 T CA 1.421 63.538 62.100 0.029 0.000 1.140 96 T CB -0.836 68.047 68.868 0.025 0.000 0.872 96 T HN 0.347 nan 8.240 nan 0.000 0.446 97 G N 0.995 109.811 108.800 0.028 0.000 2.418 97 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 97 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 97 G C 1.659 176.578 174.900 0.032 0.000 1.158 97 G CA 1.010 46.129 45.100 0.031 0.000 0.771 97 G HN 0.538 nan 8.290 nan 0.000 0.545 98 Q N 0.642 120.455 119.800 0.022 0.000 2.124 98 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 98 Q C 2.373 178.378 176.000 0.008 0.000 0.977 98 Q CA 1.795 57.605 55.803 0.013 0.000 0.850 98 Q CB -0.338 28.402 28.738 0.003 0.000 0.901 98 Q HN 0.534 nan 8.270 nan 0.000 0.429 99 K N -0.780 119.629 120.400 0.015 0.000 2.057 99 K HA -0.142 4.178 4.320 0.000 0.000 0.207 99 K C 1.846 178.497 176.600 0.084 0.000 1.049 99 K CA 1.293 57.582 56.287 0.004 0.000 0.931 99 K CB -0.290 32.233 32.500 0.038 0.000 0.714 99 K HN 0.258 nan 8.250 nan 0.000 0.440 100 A N 1.288 124.185 122.820 0.128 0.000 1.933 100 A HA -0.118 4.202 4.320 0.000 0.000 0.218 100 A C 2.119 179.784 177.584 0.134 0.000 1.175 100 A CA 1.213 53.353 52.037 0.172 0.000 0.628 100 A CB -0.521 18.540 19.000 0.102 0.000 0.814 100 A HN 0.321 nan 8.150 nan 0.000 0.444 101 L N -0.511 120.757 121.223 0.074 0.000 2.083 101 L HA -0.185 4.155 4.340 0.000 0.000 0.209 101 L C 1.999 178.894 176.870 0.042 0.000 1.083 101 L CA 1.354 56.227 54.840 0.054 0.000 0.752 101 L CB -0.540 41.539 42.059 0.033 0.000 0.899 101 L HN 0.282 nan 8.230 nan 0.000 0.433 102 D N -0.888 119.513 120.400 0.002 0.000 2.144 102 D HA -0.188 4.452 4.640 0.000 0.000 0.200 102 D C 2.094 178.371 176.300 -0.038 0.000 0.978 102 D CA 1.382 55.349 54.000 -0.056 0.000 0.833 102 D CB -0.178 40.539 40.800 -0.139 0.000 0.961 102 D HN 0.334 nan 8.370 nan 0.000 0.470 103 Y N 0.789 121.095 120.300 0.011 0.000 2.163 103 Y HA -0.086 4.464 4.550 0.000 0.000 0.288 103 Y C 2.486 178.395 175.900 0.015 0.000 1.136 103 Y CA 0.492 58.597 58.100 0.009 0.000 1.147 103 Y CB -0.166 38.294 38.460 -0.001 0.000 0.987 103 Y HN -0.082 nan 8.280 nan 0.000 0.509 104 I N -0.341 120.335 120.570 0.176 0.000 2.208 104 I HA -0.371 3.799 4.170 0.000 0.000 0.245 104 I C 2.564 178.735 176.117 0.089 0.000 1.097 104 I CA 1.196 62.561 61.300 0.109 0.000 1.363 104 I CB -0.564 37.484 38.000 0.080 0.000 1.051 104 I HN 0.211 nan 8.210 nan 0.000 0.413 105 A N 0.100 122.966 122.820 0.078 0.000 1.972 105 A HA -0.243 4.077 4.320 0.000 0.000 0.219 105 A C 2.238 179.871 177.584 0.082 0.000 1.169 105 A CA 1.478 53.558 52.037 0.073 0.000 0.635 105 A CB -0.491 18.538 19.000 0.049 0.000 0.810 105 A HN 0.505 nan 8.150 nan 0.000 0.446 106 Q N -0.570 119.279 119.800 0.080 0.000 2.123 106 Q HA -0.032 4.308 4.340 0.000 0.000 0.199 106 Q C 1.952 177.997 176.000 0.075 0.000 0.966 106 Q CA 1.353 57.202 55.803 0.077 0.000 0.845 106 Q CB -0.269 28.519 28.738 0.084 0.000 0.907 106 Q HN 0.745 nan 8.270 nan 0.000 0.439 107 I N 0.746 121.372 120.570 0.092 0.000 2.252 107 I HA -0.253 3.917 4.170 0.000 0.000 0.245 107 I C 1.948 178.148 176.117 0.137 0.000 1.102 107 I CA 1.316 62.678 61.300 0.103 0.000 1.385 107 I CB -0.236 37.840 38.000 0.128 0.000 1.064 107 I HN 0.217 nan 8.210 nan 0.000 0.414 108 D N 1.103 121.572 120.400 0.116 0.000 2.123 108 D HA -0.261 4.379 4.640 0.000 0.000 0.196 108 D C 2.228 178.692 176.300 0.275 0.000 0.992 108 D CA 1.433 55.527 54.000 0.157 0.000 0.833 108 D CB 0.050 40.953 40.800 0.171 0.000 0.954 108 D HN 0.117 nan 8.370 nan 0.000 0.455 109 K N 0.027 120.547 120.400 0.200 0.000 2.026 109 K HA -0.143 4.177 4.320 0.000 0.000 0.208 109 K C 2.207 178.898 176.600 0.152 0.000 1.048 109 K CA 1.300 57.704 56.287 0.195 0.000 0.929 109 K CB -0.203 32.372 32.500 0.125 0.000 0.713 109 K HN 0.227 nan 8.250 nan 0.000 0.439 110 I N 0.601 121.195 120.570 0.038 0.000 2.163 110 I HA -0.286 3.884 4.170 0.000 0.000 0.243 110 I C 2.273 178.379 176.117 -0.019 0.000 1.085 110 I CA 1.306 62.509 61.300 -0.162 0.000 1.347 110 I CB -0.379 37.344 38.000 -0.461 0.000 1.044 110 I HN 0.198 nan 8.210 nan 0.000 0.408 111 F N 0.888 120.813 119.950 -0.042 0.000 2.065 111 F HA -0.287 4.240 4.527 0.000 0.000 0.298 111 F C 2.102 177.709 175.800 -0.322 0.000 1.112 111 F CA 1.823 59.669 58.000 -0.257 0.000 1.212 111 F CB -0.583 38.083 39.000 -0.558 0.000 0.975 111 F HN -0.001 nan 8.300 nan 0.000 0.476 112 W N 0.828 122.175 121.300 0.077 0.000 2.467 112 W HA -0.044 4.616 4.660 0.000 0.000 0.275 112 W C 2.353 178.834 176.519 -0.064 0.000 1.239 112 W CA 0.988 58.310 57.345 -0.038 0.000 1.266 112 W CB -0.389 29.121 29.460 0.083 0.000 1.112 112 W HN 0.081 nan 8.180 nan 0.000 0.576 113 E N -0.376 119.926 120.200 0.169 0.000 2.110 113 E HA -0.211 4.139 4.350 0.000 0.000 0.193 113 E C 2.179 178.831 176.600 0.087 0.000 0.988 113 E CA 1.972 58.457 56.400 0.142 0.000 0.804 113 E CB -0.445 29.368 29.700 0.188 0.000 0.745 113 E HN 0.285 nan 8.360 nan 0.000 0.458 114 T N -0.818 113.729 114.554 -0.012 0.000 3.035 114 T HA 0.004 4.355 4.350 0.000 0.000 0.268 114 T C 1.658 176.309 174.700 -0.081 0.000 1.109 114 T CA 0.477 62.554 62.100 -0.038 0.000 1.119 114 T CB 0.128 68.841 68.868 -0.258 0.000 0.900 114 T HN -0.120 nan 8.240 nan 0.000 0.503 115 K N 0.497 120.795 120.400 -0.170 0.000 2.361 115 K HA 0.260 4.580 4.320 0.000 0.000 0.196 115 K C 0.499 177.113 176.600 0.023 0.000 1.039 115 K CA 0.485 56.687 56.287 -0.143 0.000 1.001 115 K CB 0.196 32.538 32.500 -0.262 0.000 0.795 115 K HN 0.353 nan 8.250 nan 0.000 0.495 116 K N 0.000 120.435 120.400 0.058 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.330 56.287 0.072 0.000 0.838 116 K CB 0.000 32.553 32.500 0.088 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543