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 3g50_1_C DATA FIRST_RESID 1 DATA SEQUENCE HCALPCGVYD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKALSAAKG 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 0.000 175.388 175.328 0.101 0.000 0.993 1 H CA 0.000 55.920 56.048 -0.214 0.000 1.023 1 H CB 0.000 29.720 29.762 -0.071 0.000 1.292 2 C N -1.459 117.964 119.300 0.204 0.000 3.880 2 C HA 0.629 5.089 4.460 0.000 0.000 0.375 2 C C 1.054 176.126 174.990 0.137 0.000 2.828 2 C CA -0.166 58.958 59.018 0.176 0.000 1.523 2 C CB -1.076 26.747 27.740 0.137 0.000 2.583 2 C HN 1.172 nan 8.230 nan 0.000 0.418 3 A N 1.334 124.265 122.820 0.186 0.000 1.938 3 A HA -0.087 4.233 4.320 0.000 0.000 0.256 3 A C 0.904 178.536 177.584 0.080 0.000 1.315 3 A CA 1.219 53.338 52.037 0.137 0.000 0.744 3 A CB -1.031 18.032 19.000 0.104 0.000 1.186 3 A HN 1.779 nan 8.150 nan 0.000 0.294 4 L N 2.341 123.602 121.223 0.063 0.000 2.221 4 L HA 0.204 4.544 4.340 0.000 0.000 0.202 4 L C -1.099 175.790 176.870 0.031 0.000 1.074 4 L CA 1.444 56.304 54.840 0.035 0.000 0.795 4 L CB -1.490 40.576 42.059 0.012 0.000 0.960 4 L HN 0.678 nan 8.230 nan 0.000 0.458 5 P HA 0.182 nan 4.420 nan 0.000 0.291 5 P C 0.969 178.298 177.300 0.048 0.000 1.340 5 P CA -0.372 62.768 63.100 0.067 0.000 0.799 5 P CB 0.788 32.527 31.700 0.066 0.000 0.917 6 C N 1.587 120.898 119.300 0.017 0.000 2.446 6 C HA 0.289 4.749 4.460 0.000 0.000 0.279 6 C C 1.819 176.782 174.990 -0.044 0.000 1.366 6 C CA 1.107 60.097 59.018 -0.046 0.000 1.763 6 C CB -1.575 26.092 27.740 -0.120 0.000 1.929 6 C HN 0.808 nan 8.230 nan 0.000 0.509 7 G N -0.051 108.763 108.800 0.022 0.000 2.258 7 G HA2 -0.225 3.735 3.960 0.000 0.000 0.233 7 G HA3 -0.225 3.735 3.960 0.000 0.000 0.233 7 G C 0.352 175.270 174.900 0.030 0.000 1.006 7 G CA 0.537 45.707 45.100 0.116 0.000 0.620 7 G HN 1.743 nan 8.290 nan 0.000 0.511 8 V N 1.461 121.165 119.914 -0.351 0.000 2.353 8 V HA 0.778 4.898 4.120 0.000 0.000 0.264 8 V C -0.565 175.043 176.094 -0.810 0.000 1.049 8 V CA -0.926 61.122 62.300 -0.421 0.000 0.896 8 V CB -0.107 31.545 31.823 -0.285 0.000 1.025 8 V HN 0.335 nan 8.190 nan 0.000 0.475 9 Y N 4.188 124.433 120.300 -0.092 0.000 2.512 9 Y HA 0.762 5.312 4.550 0.000 0.000 0.348 9 Y C -0.163 175.561 175.900 -0.294 0.000 0.990 9 Y CA -0.874 57.158 58.100 -0.113 0.000 1.033 9 Y CB 2.264 40.598 38.460 -0.210 0.000 1.259 9 Y HN 0.640 nan 8.280 nan 0.000 0.461 10 D N 2.451 122.683 120.400 -0.280 0.000 2.931 10 D HA 0.271 4.912 4.640 0.000 0.000 0.215 10 D C -2.552 173.448 176.300 -0.500 0.000 1.297 10 D CA -2.045 51.672 54.000 -0.470 0.000 0.892 10 D CB 2.805 43.555 40.800 -0.083 0.000 1.642 10 D HN 0.139 nan 8.370 nan 0.000 0.560 11 P HA 0.060 nan 4.420 nan 0.000 0.234 11 P C 0.990 178.187 177.300 -0.171 0.000 1.167 11 P CA 0.529 63.405 63.100 -0.374 0.000 0.763 11 P CB 0.245 31.745 31.700 -0.333 0.000 0.835 12 A N -0.067 122.683 122.820 -0.116 0.000 2.024 12 A HA -0.268 4.052 4.320 0.000 0.000 0.220 12 A C 2.194 179.698 177.584 -0.133 0.000 1.164 12 A CA 1.497 53.497 52.037 -0.061 0.000 0.643 12 A CB -0.958 18.033 19.000 -0.014 0.000 0.806 12 A HN 0.239 nan 8.150 nan 0.000 0.451 13 Q N -0.770 118.876 119.800 -0.257 0.000 2.046 13 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 13 Q C 2.514 178.326 176.000 -0.315 0.000 0.975 13 Q CA 1.247 56.778 55.803 -0.453 0.000 0.836 13 Q CB -0.380 27.807 28.738 -0.917 0.000 0.896 13 Q HN 0.680 nan 8.270 nan 0.000 0.428 14 A N 1.596 124.315 122.820 -0.169 0.000 1.883 14 A HA -0.251 4.069 4.320 0.000 0.000 0.217 14 A C 2.071 179.673 177.584 0.029 0.000 1.186 14 A CA 1.721 53.785 52.037 0.045 0.000 0.624 14 A CB -0.607 18.423 19.000 0.050 0.000 0.822 14 A HN 0.262 nan 8.150 nan 0.000 0.444 15 R N -0.353 120.142 120.500 -0.008 0.000 2.083 15 R HA -0.109 4.231 4.340 0.000 0.000 0.237 15 R C 1.965 178.271 176.300 0.010 0.000 1.137 15 R CA 1.933 58.039 56.100 0.011 0.000 0.951 15 R CB -0.425 29.881 30.300 0.011 0.000 0.851 15 R HN 0.533 nan 8.270 nan 0.000 0.434 16 I N 0.995 121.559 120.570 -0.011 0.000 2.226 16 I HA -0.230 3.940 4.170 0.000 0.000 0.245 16 I C 2.214 178.341 176.117 0.017 0.000 1.100 16 I CA 1.121 62.419 61.300 -0.004 0.000 1.374 16 I CB -0.216 37.770 38.000 -0.024 0.000 1.057 16 I HN 0.215 nan 8.210 nan 0.000 0.413 17 E N 0.885 121.108 120.200 0.037 0.000 2.072 17 E HA -0.170 4.180 4.350 0.000 0.000 0.191 17 E C 2.346 178.974 176.600 0.047 0.000 0.985 17 E CA 1.434 57.870 56.400 0.061 0.000 0.801 17 E CB -0.318 29.456 29.700 0.123 0.000 0.750 17 E HN 0.500 nan 8.360 nan 0.000 0.452 18 A N 1.293 124.141 122.820 0.048 0.000 1.969 18 A HA -0.175 4.146 4.320 0.000 0.000 0.218 18 A C 2.016 179.619 177.584 0.031 0.000 1.169 18 A CA 1.272 53.333 52.037 0.040 0.000 0.635 18 A CB -0.381 18.647 19.000 0.047 0.000 0.810 18 A HN 0.186 nan 8.150 nan 0.000 0.445 19 E N -0.170 120.046 120.200 0.027 0.000 2.153 19 E HA -0.113 4.237 4.350 0.000 0.000 0.194 19 E C 2.205 178.817 176.600 0.021 0.000 0.988 19 E CA 1.224 57.637 56.400 0.022 0.000 0.811 19 E CB -0.090 29.620 29.700 0.017 0.000 0.746 19 E HN 0.578 nan 8.360 nan 0.000 0.466 20 S N 0.119 115.832 115.700 0.021 0.000 2.368 20 S HA -0.118 4.352 4.470 0.000 0.000 0.224 20 S C 2.142 176.751 174.600 0.016 0.000 1.029 20 S CA 0.668 58.880 58.200 0.018 0.000 0.988 20 S CB -0.065 63.145 63.200 0.017 0.000 0.838 20 S HN 0.065 nan 8.310 nan 0.000 0.462 21 V N 2.100 122.023 119.914 0.016 0.000 2.255 21 V HA -0.243 3.877 4.120 0.000 0.000 0.247 21 V C 2.432 178.535 176.094 0.015 0.000 1.051 21 V CA 1.979 64.286 62.300 0.012 0.000 1.018 21 V CB -0.539 31.293 31.823 0.015 0.000 0.641 21 V HN 0.447 nan 8.190 nan 0.000 0.445 22 K N -0.029 120.383 120.400 0.020 0.000 2.063 22 K HA -0.194 4.126 4.320 0.000 0.000 0.208 22 K C 2.163 178.778 176.600 0.025 0.000 1.048 22 K CA 1.588 57.889 56.287 0.022 0.000 0.928 22 K CB -0.324 32.189 32.500 0.022 0.000 0.713 22 K HN 0.445 nan 8.250 nan 0.000 0.442 23 A N 0.476 123.311 122.820 0.026 0.000 1.933 23 A HA -0.094 4.226 4.320 0.000 0.000 0.218 23 A C 2.184 179.795 177.584 0.045 0.000 1.175 23 A CA 1.473 53.530 52.037 0.033 0.000 0.628 23 A CB -0.438 18.581 19.000 0.031 0.000 0.814 23 A HN 0.180 nan 8.150 nan 0.000 0.444 24 V N -0.283 119.651 119.914 0.033 0.000 2.379 24 V HA -0.278 3.842 4.120 0.000 0.000 0.245 24 V C 2.598 178.715 176.094 0.038 0.000 1.044 24 V CA 2.098 64.416 62.300 0.031 0.000 1.036 24 V CB -0.846 30.968 31.823 -0.015 0.000 0.664 24 V HN 0.630 nan 8.190 nan 0.000 0.453 25 Q N -0.111 119.705 119.800 0.026 0.000 2.030 25 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 25 Q C 2.297 178.327 176.000 0.049 0.000 0.986 25 Q CA 2.220 58.040 55.803 0.029 0.000 0.843 25 Q CB -0.219 28.532 28.738 0.021 0.000 0.904 25 Q HN 0.690 nan 8.270 nan 0.000 0.420 26 E N 0.641 120.870 120.200 0.048 0.000 2.058 26 E HA -0.216 4.134 4.350 0.000 0.000 0.194 26 E C 1.959 178.603 176.600 0.073 0.000 0.997 26 E CA 1.141 57.570 56.400 0.049 0.000 0.801 26 E CB -0.007 29.716 29.700 0.039 0.000 0.746 26 E HN 0.180 nan 8.360 nan 0.000 0.450 27 K N 0.158 120.623 120.400 0.108 0.000 2.097 27 K HA -0.096 4.224 4.320 0.000 0.000 0.206 27 K C 2.064 178.825 176.600 0.268 0.000 1.049 27 K CA 1.261 57.654 56.287 0.177 0.000 0.933 27 K CB -0.008 32.663 32.500 0.285 0.000 0.717 27 K HN 0.122 nan 8.250 nan 0.000 0.442 28 M N -0.291 119.454 119.600 0.241 0.000 2.358 28 M HA -0.107 4.373 4.480 0.000 0.000 0.264 28 M C 2.147 178.540 176.300 0.154 0.000 1.064 28 M CA 1.210 56.656 55.300 0.242 0.000 1.093 28 M CB -0.140 32.517 32.600 0.095 0.000 1.401 28 M HN 0.157 nan 8.290 nan 0.000 0.440 29 A N 0.336 123.216 122.820 0.099 0.000 2.015 29 A HA 0.042 4.362 4.320 0.000 0.000 0.219 29 A C 2.268 179.880 177.584 0.047 0.000 1.163 29 A CA 1.630 53.703 52.037 0.060 0.000 0.646 29 A CB -0.984 18.041 19.000 0.041 0.000 0.806 29 A HN 0.547 nan 8.150 nan 0.000 0.448 30 G N -1.502 107.324 108.800 0.044 0.000 2.838 30 G HA2 0.152 4.112 3.960 0.000 0.000 0.210 30 G HA3 0.152 4.112 3.960 0.000 0.000 0.210 30 G C 0.279 175.157 174.900 -0.037 0.000 1.153 30 G CA 0.436 45.535 45.100 -0.003 0.000 0.778 30 G HN 0.427 nan 8.290 nan 0.000 0.539 31 N N 0.832 119.525 118.700 -0.013 0.000 2.621 31 N HA 0.112 4.852 4.740 0.000 0.000 0.271 31 N C -0.600 174.957 175.510 0.079 0.000 1.181 31 N CA -0.487 52.520 53.050 -0.072 0.000 0.805 31 N CB 1.450 39.689 38.487 -0.413 0.000 1.351 31 N HN 0.052 nan 8.380 nan 0.000 0.539 32 D N 0.486 120.924 120.400 0.063 0.000 2.328 32 D HA 0.023 4.663 4.640 0.000 0.000 0.226 32 D C 0.019 176.382 176.300 0.104 0.000 1.066 32 D CA -0.214 53.841 54.000 0.093 0.000 0.861 32 D CB -0.191 40.643 40.800 0.058 0.000 0.912 32 D HN 0.455 nan 8.370 nan 0.000 0.521 33 D N 0.897 121.365 120.400 0.113 0.000 2.581 33 D HA -0.048 4.592 4.640 0.000 0.000 0.238 33 D C -1.398 175.006 176.300 0.174 0.000 1.145 33 D CA -0.927 53.155 54.000 0.137 0.000 0.866 33 D CB 1.183 42.075 40.800 0.153 0.000 1.151 33 D HN -0.057 nan 8.370 nan 0.000 0.500 34 P HA -0.154 nan 4.420 nan 0.000 0.216 34 P C 0.754 178.134 177.300 0.133 0.000 1.150 34 P CA 1.124 64.289 63.100 0.109 0.000 0.837 34 P CB 0.081 31.832 31.700 0.085 0.000 0.786 35 H N -1.409 117.701 119.070 0.067 0.000 2.299 35 H HA -0.111 4.446 4.556 0.001 0.000 0.302 35 H C 1.812 177.180 175.328 0.067 0.000 1.078 35 H CA 1.476 57.557 56.048 0.055 0.000 1.323 35 H CB -1.079 28.720 29.762 0.062 0.000 1.381 35 H HN -0.007 nan 8.280 nan 0.000 0.498 36 F N 1.029 120.976 119.950 -0.005 0.000 2.126 36 F HA -0.266 4.261 4.527 -0.001 0.000 0.299 36 F C 2.310 178.070 175.800 -0.067 0.000 1.096 36 F CA 1.685 59.645 58.000 -0.067 0.000 1.255 36 F CB -0.128 38.870 39.000 -0.003 0.000 0.997 36 F HN 0.220 nan 8.300 nan 0.000 0.479 37 Q N -0.169 119.603 119.800 -0.047 0.000 2.096 37 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 37 Q C 2.248 178.123 176.000 -0.209 0.000 0.982 37 Q CA 2.244 57.971 55.803 -0.127 0.000 0.850 37 Q CB -1.046 27.704 28.738 0.019 0.000 0.901 37 Q HN 0.415 nan 8.270 nan 0.000 0.422 38 T N 0.868 115.324 114.554 -0.163 0.000 2.777 38 T HA -0.081 4.269 4.350 0.000 0.000 0.266 38 T C 1.896 176.458 174.700 -0.230 0.000 1.040 38 T CA 0.955 62.961 62.100 -0.155 0.000 1.141 38 T CB -0.039 68.773 68.868 -0.094 0.000 0.868 38 T HN 0.265 nan 8.240 nan 0.000 0.444 39 R N 0.875 121.167 120.500 -0.347 0.000 2.075 39 R HA 0.086 4.426 4.340 0.000 0.000 0.232 39 R C 2.816 178.906 176.300 -0.351 0.000 1.126 39 R CA 1.164 57.059 56.100 -0.343 0.000 0.963 39 R CB -0.424 29.643 30.300 -0.389 0.000 0.858 39 R HN 0.332 nan 8.270 nan 0.000 0.435 40 A N 0.535 123.035 122.820 -0.533 0.000 1.933 40 A HA -0.158 4.162 4.320 0.000 0.000 0.218 40 A C 2.144 179.583 177.584 -0.242 0.000 1.175 40 A CA 1.923 53.684 52.037 -0.461 0.000 0.628 40 A CB -0.749 17.864 19.000 -0.645 0.000 0.814 40 A HN 0.261 nan 8.150 nan 0.000 0.444 41 T N -0.271 114.160 114.554 -0.205 0.000 2.708 41 T HA -0.122 4.228 4.350 0.000 0.000 0.266 41 T C 1.910 176.548 174.700 -0.103 0.000 1.037 41 T CA 1.546 63.572 62.100 -0.124 0.000 1.146 41 T CB -0.547 68.261 68.868 -0.100 0.000 0.865 41 T HN 0.158 nan 8.240 nan 0.000 0.435 42 V N 1.514 121.360 119.914 -0.114 0.000 2.231 42 V HA -0.224 3.896 4.120 0.000 0.000 0.250 42 V C 2.396 178.442 176.094 -0.080 0.000 1.058 42 V CA 1.831 64.077 62.300 -0.090 0.000 1.022 42 V CB -0.672 31.094 31.823 -0.095 0.000 0.640 42 V HN 0.462 nan 8.190 nan 0.000 0.445 43 I N -0.491 120.020 120.570 -0.098 0.000 2.179 43 I HA -0.272 3.898 4.170 0.000 0.000 0.242 43 I C 2.579 178.661 176.117 -0.057 0.000 1.088 43 I CA 1.977 63.232 61.300 -0.075 0.000 1.357 43 I CB -0.426 37.523 38.000 -0.085 0.000 1.051 43 I HN 0.263 nan 8.210 nan 0.000 0.409 44 K N 0.880 121.240 120.400 -0.067 0.000 2.063 44 K HA -0.279 4.041 4.320 0.000 0.000 0.208 44 K C 2.083 178.663 176.600 -0.034 0.000 1.048 44 K CA 1.830 58.090 56.287 -0.045 0.000 0.928 44 K CB -0.026 32.444 32.500 -0.050 0.000 0.713 44 K HN 0.096 nan 8.250 nan 0.000 0.442 45 E N 0.704 120.879 120.200 -0.041 0.000 2.058 45 E HA -0.220 4.131 4.350 0.000 0.000 0.194 45 E C 1.993 178.576 176.600 -0.029 0.000 0.997 45 E CA 1.791 58.171 56.400 -0.033 0.000 0.801 45 E CB 0.069 29.746 29.700 -0.037 0.000 0.746 45 E HN 0.383 nan 8.360 nan 0.000 0.450 46 Q N -0.553 119.227 119.800 -0.033 0.000 2.046 46 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 46 Q C 2.292 178.279 176.000 -0.021 0.000 0.975 46 Q CA 1.123 56.908 55.803 -0.030 0.000 0.836 46 Q CB -0.090 28.629 28.738 -0.032 0.000 0.896 46 Q HN 0.137 nan 8.270 nan 0.000 0.428 47 R N 0.497 120.988 120.500 -0.014 0.000 2.081 47 R HA -0.061 4.279 4.340 0.000 0.000 0.235 47 R C 2.188 178.494 176.300 0.011 0.000 1.131 47 R CA 1.283 57.385 56.100 0.004 0.000 0.960 47 R CB -0.769 29.535 30.300 0.007 0.000 0.856 47 R HN 0.255 nan 8.270 nan 0.000 0.436 48 A N 1.667 124.488 122.820 0.002 0.000 1.902 48 A HA -0.154 4.166 4.320 0.000 0.000 0.217 48 A C 2.026 179.612 177.584 0.004 0.000 1.181 48 A CA 1.230 53.271 52.037 0.007 0.000 0.623 48 A CB -0.220 18.780 19.000 -0.001 0.000 0.818 48 A HN 0.163 nan 8.150 nan 0.000 0.443 49 E N 0.005 120.200 120.200 -0.008 0.000 2.110 49 E HA -0.123 4.227 4.350 0.000 0.000 0.193 49 E C 2.030 178.620 176.600 -0.018 0.000 0.988 49 E CA 0.828 57.221 56.400 -0.012 0.000 0.804 49 E CB -0.376 29.310 29.700 -0.023 0.000 0.745 49 E HN 0.689 nan 8.360 nan 0.000 0.458 50 L N 0.326 121.530 121.223 -0.032 0.000 2.056 50 L HA -0.133 4.207 4.340 0.000 0.000 0.207 50 L C 2.540 179.365 176.870 -0.075 0.000 1.078 50 L CA 1.077 55.866 54.840 -0.085 0.000 0.749 50 L CB -0.495 41.541 42.059 -0.039 0.000 0.901 50 L HN 0.051 nan 8.230 nan 0.000 0.433 51 A N 0.208 123.055 122.820 0.045 0.000 1.902 51 A HA -0.235 4.086 4.320 0.000 0.000 0.217 51 A C 2.319 179.942 177.584 0.065 0.000 1.181 51 A CA 1.781 53.882 52.037 0.107 0.000 0.623 51 A CB -0.359 18.689 19.000 0.079 0.000 0.818 51 A HN 0.308 nan 8.150 nan 0.000 0.443 52 K N -1.532 118.886 120.400 0.031 0.000 2.057 52 K HA -0.189 4.131 4.320 0.000 0.000 0.207 52 K C 2.082 178.700 176.600 0.029 0.000 1.049 52 K CA 1.618 57.919 56.287 0.023 0.000 0.931 52 K CB -0.329 32.178 32.500 0.012 0.000 0.714 52 K HN 0.740 nan 8.250 nan 0.000 0.440 53 H N 0.707 119.728 119.070 -0.081 0.000 2.293 53 H HA -0.132 4.425 4.556 0.001 0.000 0.300 53 H C 1.974 177.263 175.328 -0.064 0.000 1.082 53 H CA 1.919 57.904 56.048 -0.106 0.000 1.308 53 H CB -0.021 29.613 29.762 -0.215 0.000 1.375 53 H HN 0.264 nan 8.280 nan 0.000 0.495 54 H N -0.680 118.363 119.070 -0.046 0.000 2.352 54 H HA -0.111 4.445 4.556 0.000 0.000 0.299 54 H C 2.640 177.936 175.328 -0.053 0.000 1.097 54 H CA 1.560 57.554 56.048 -0.089 0.000 1.311 54 H CB -0.598 29.137 29.762 -0.046 0.000 1.377 54 H HN 0.284 nan 8.280 nan 0.000 0.504 55 V N 0.367 120.346 119.914 0.108 0.000 2.295 55 V HA -0.236 3.884 4.120 0.000 0.000 0.246 55 V C 2.752 178.937 176.094 0.151 0.000 1.049 55 V CA 1.895 64.259 62.300 0.107 0.000 1.024 55 V CB -0.708 31.154 31.823 0.066 0.000 0.648 55 V HN 0.373 nan 8.190 nan 0.000 0.447 56 S N -0.474 115.285 115.700 0.098 0.000 2.370 56 S HA -0.194 4.276 4.470 0.000 0.000 0.226 56 S C 2.001 176.727 174.600 0.210 0.000 1.033 56 S CA 1.886 60.198 58.200 0.188 0.000 1.011 56 S CB -0.246 63.020 63.200 0.110 0.000 0.852 56 S HN 0.328 nan 8.310 nan 0.000 0.457 57 V N 2.021 121.950 119.914 0.026 0.000 2.295 57 V HA -0.176 3.944 4.120 0.000 0.000 0.246 57 V C 2.341 178.525 176.094 0.149 0.000 1.049 57 V CA 1.928 64.265 62.300 0.062 0.000 1.024 57 V CB -0.689 31.125 31.823 -0.015 0.000 0.648 57 V HN 0.468 nan 8.190 nan 0.000 0.447 58 L N -1.583 119.737 121.223 0.162 0.000 2.012 58 L HA -0.248 4.092 4.340 0.000 0.000 0.210 58 L C 2.323 179.396 176.870 0.337 0.000 1.073 58 L CA 2.373 57.278 54.840 0.108 0.000 0.748 58 L CB -0.653 41.464 42.059 0.096 0.000 0.891 58 L HN 0.534 nan 8.230 nan 0.000 0.431 59 W N 0.997 122.486 121.300 0.316 0.000 2.358 59 W HA -0.231 4.429 4.660 0.000 0.000 0.303 59 W C 2.894 179.651 176.519 0.397 0.000 1.208 59 W CA 1.894 59.522 57.345 0.472 0.000 1.274 59 W CB -0.285 29.363 29.460 0.313 0.000 1.138 59 W HN 0.263 nan 8.180 nan 0.000 0.515 60 S N -1.455 114.313 115.700 0.113 0.000 2.439 60 S HA -0.041 4.430 4.470 0.000 0.000 0.224 60 S C 1.190 175.757 174.600 -0.055 0.000 1.029 60 S CA 1.258 59.381 58.200 -0.128 0.000 0.946 60 S CB -0.261 62.905 63.200 -0.057 0.000 0.797 60 S HN 0.140 nan 8.310 nan 0.000 0.504 61 D N -0.636 119.750 120.400 -0.024 0.000 2.422 61 D HA 0.221 4.861 4.640 0.000 0.000 0.218 61 D C 1.267 177.380 176.300 -0.312 0.000 1.047 61 D CA 0.336 54.290 54.000 -0.076 0.000 0.885 61 D CB -0.118 40.729 40.800 0.079 0.000 1.035 61 D HN 0.471 nan 8.370 nan 0.000 0.502 62 Y N 0.375 120.322 120.300 -0.588 0.000 2.239 62 Y HA 0.236 4.786 4.550 0.000 0.000 0.293 62 Y C 0.074 175.737 175.900 -0.395 0.000 1.126 62 Y CA 0.078 57.713 58.100 -0.774 0.000 1.128 62 Y CB -0.153 37.677 38.460 -1.050 0.000 1.066 62 Y HN -0.292 nan 8.280 nan 0.000 0.516 63 F N 3.555 123.374 119.950 -0.217 0.000 2.572 63 F HA 0.166 4.693 4.527 0.000 0.000 0.370 63 F C 0.353 175.947 175.800 -0.344 0.000 1.103 63 F CA -0.069 57.754 58.000 -0.294 0.000 1.286 63 F CB 0.365 39.187 39.000 -0.296 0.000 1.105 63 F HN -0.060 nan 8.300 nan 0.000 0.583 64 K N 3.848 124.135 120.400 -0.187 0.000 2.306 64 K HA 0.350 4.671 4.320 0.000 0.000 0.236 64 K C -2.037 174.376 176.600 -0.313 0.000 1.013 64 K CA -2.015 54.098 56.287 -0.290 0.000 0.857 64 K CB 0.743 32.998 32.500 -0.407 0.000 1.214 64 K HN 0.081 nan 8.250 nan 0.000 0.449 65 P HA -0.103 nan 4.420 nan 0.000 0.217 65 P C -1.583 175.698 177.300 -0.032 0.000 1.148 65 P CA 1.496 64.673 63.100 0.127 0.000 0.828 65 P CB -0.643 31.104 31.700 0.080 0.000 0.783 66 P HA -0.146 nan 4.420 nan 0.000 0.218 66 P C 1.147 178.363 177.300 -0.140 0.000 1.149 66 P CA 1.476 64.464 63.100 -0.187 0.000 0.817 66 P CB -0.494 31.034 31.700 -0.288 0.000 0.785 67 H N -2.334 116.640 119.070 -0.160 0.000 2.395 67 H HA 0.008 4.564 4.556 0.000 0.000 0.299 67 H C 1.607 176.856 175.328 -0.130 0.000 1.070 67 H CA 0.781 56.744 56.048 -0.141 0.000 1.356 67 H CB -0.624 28.975 29.762 -0.273 0.000 1.401 67 H HN 0.144 nan 8.280 nan 0.000 0.524 68 F N 0.765 120.773 119.950 0.097 0.000 2.325 68 F HA -0.089 4.438 4.527 0.000 0.000 0.299 68 F C 2.522 178.309 175.800 -0.021 0.000 1.090 68 F CA 0.594 58.564 58.000 -0.050 0.000 1.392 68 F CB 0.149 39.062 39.000 -0.146 0.000 1.053 68 F HN 0.224 nan 8.300 nan 0.000 0.521 69 E N 1.071 121.361 120.200 0.149 0.000 2.028 69 E HA -0.232 4.119 4.350 0.000 0.000 0.190 69 E C 2.210 178.816 176.600 0.011 0.000 0.984 69 E CA 0.920 57.362 56.400 0.069 0.000 0.800 69 E CB -0.055 29.666 29.700 0.036 0.000 0.758 69 E HN 0.269 nan 8.360 nan 0.000 0.448 70 K N -0.509 119.876 120.400 -0.025 0.000 2.152 70 K HA -0.150 4.171 4.320 0.000 0.000 0.206 70 K C -0.111 176.264 176.600 -0.374 0.000 1.048 70 K CA 1.149 57.315 56.287 -0.201 0.000 0.933 70 K CB 0.042 32.394 32.500 -0.246 0.000 0.721 70 K HN 0.087 nan 8.250 nan 0.000 0.447 71 Y N -0.244 120.060 120.300 0.006 0.000 2.863 71 Y HA 0.273 4.824 4.550 0.001 0.000 0.348 71 Y C -2.137 173.767 175.900 0.007 0.000 1.028 71 Y CA -2.443 55.654 58.100 -0.005 0.000 1.213 71 Y CB 1.644 40.076 38.460 -0.046 0.000 1.120 71 Y HN 0.090 nan 8.280 nan 0.000 0.598 72 P HA -0.144 nan 4.420 nan 0.000 0.230 72 P C 1.160 178.506 177.300 0.076 0.000 1.158 72 P CA 1.136 64.284 63.100 0.081 0.000 0.769 72 P CB 0.437 32.170 31.700 0.055 0.000 0.807 73 E N -0.312 119.944 120.200 0.093 0.000 2.479 73 E HA -0.022 4.328 4.350 0.000 0.000 0.193 73 E C 1.614 178.252 176.600 0.062 0.000 1.049 73 E CA 0.108 56.555 56.400 0.077 0.000 0.870 73 E CB -0.884 28.865 29.700 0.082 0.000 0.944 73 E HN 0.159 nan 8.360 nan 0.000 0.492 74 L N 1.820 123.081 121.223 0.063 0.000 2.017 74 L HA -0.158 4.182 4.340 0.000 0.000 0.208 74 L C 2.231 179.136 176.870 0.057 0.000 1.073 74 L CA 1.867 56.720 54.840 0.022 0.000 0.745 74 L CB -0.809 41.245 42.059 -0.008 0.000 0.894 74 L HN 0.100 nan 8.230 nan 0.000 0.432 75 H N -0.823 118.324 119.070 0.128 0.000 2.289 75 H HA -0.219 4.337 4.556 0.000 0.000 0.296 75 H C 2.223 177.433 175.328 -0.196 0.000 1.091 75 H CA 2.018 58.059 56.048 -0.012 0.000 1.274 75 H CB -0.367 29.401 29.762 0.010 0.000 1.364 75 H HN 0.426 nan 8.280 nan 0.000 0.490 76 Q N 0.587 120.405 119.800 0.030 0.000 2.119 76 Q HA -0.072 4.269 4.340 0.000 0.000 0.201 76 Q C 2.381 178.315 176.000 -0.110 0.000 0.972 76 Q CA 0.811 56.579 55.803 -0.058 0.000 0.847 76 Q CB -0.430 28.302 28.738 -0.010 0.000 0.903 76 Q HN 0.321 nan 8.270 nan 0.000 0.433 77 L N -0.581 120.606 121.223 -0.061 0.000 2.012 77 L HA -0.144 4.196 4.340 0.000 0.000 0.210 77 L C 2.004 178.773 176.870 -0.168 0.000 1.073 77 L CA 1.705 56.509 54.840 -0.060 0.000 0.748 77 L CB -0.775 41.293 42.059 0.015 0.000 0.891 77 L HN 0.161 nan 8.230 nan 0.000 0.431 78 V N 0.322 120.107 119.914 -0.215 0.000 2.343 78 V HA -0.295 3.825 4.120 0.000 0.000 0.247 78 V C 2.557 178.414 176.094 -0.395 0.000 1.051 78 V CA 2.041 64.151 62.300 -0.317 0.000 1.036 78 V CB -1.015 30.492 31.823 -0.527 0.000 0.654 78 V HN 0.645 nan 8.190 nan 0.000 0.451 79 N N 0.191 118.631 118.700 -0.434 0.000 2.120 79 N HA -0.209 4.532 4.740 0.000 0.000 0.188 79 N C 1.532 176.847 175.510 -0.325 0.000 1.024 79 N CA 1.847 54.672 53.050 -0.376 0.000 0.852 79 N CB -0.110 38.184 38.487 -0.322 0.000 1.003 79 N HN 0.453 nan 8.380 nan 0.000 0.424 80 D N -0.164 120.014 120.400 -0.370 0.000 2.117 80 D HA -0.090 4.550 4.640 0.000 0.000 0.197 80 D C 1.737 177.587 176.300 -0.749 0.000 0.987 80 D CA 1.143 54.815 54.000 -0.547 0.000 0.829 80 D CB -0.645 39.747 40.800 -0.679 0.000 0.961 80 D HN 0.302 nan 8.370 nan 0.000 0.460 81 T N 1.261 115.427 114.554 -0.647 0.000 2.684 81 T HA -0.107 4.243 4.350 0.000 0.000 0.267 81 T C 2.235 176.804 174.700 -0.219 0.000 1.036 81 T CA 0.709 62.581 62.100 -0.380 0.000 1.148 81 T CB -0.348 68.432 68.868 -0.146 0.000 0.863 81 T HN 0.136 nan 8.240 nan 0.000 0.436 82 L N 0.355 121.452 121.223 -0.210 0.000 2.046 82 L HA -0.101 4.239 4.340 0.000 0.000 0.208 82 L C 2.691 179.486 176.870 -0.124 0.000 1.077 82 L CA 1.426 56.183 54.840 -0.138 0.000 0.747 82 L CB -0.502 41.468 42.059 -0.147 0.000 0.896 82 L HN 0.230 nan 8.230 nan 0.000 0.432 83 K N 0.175 120.476 120.400 -0.166 0.000 2.057 83 K HA -0.132 4.188 4.320 0.000 0.000 0.207 83 K C 2.270 178.813 176.600 -0.094 0.000 1.049 83 K CA 1.317 57.528 56.287 -0.127 0.000 0.931 83 K CB -0.282 32.134 32.500 -0.140 0.000 0.714 83 K HN 0.273 nan 8.250 nan 0.000 0.440 84 A N 1.401 124.145 122.820 -0.127 0.000 1.940 84 A HA -0.156 4.164 4.320 0.000 0.000 0.219 84 A C 2.108 179.698 177.584 0.010 0.000 1.176 84 A CA 1.362 53.392 52.037 -0.012 0.000 0.631 84 A CB -0.619 18.442 19.000 0.101 0.000 0.814 84 A HN 0.167 nan 8.150 nan 0.000 0.446 85 L N -0.651 120.563 121.223 -0.015 0.000 2.093 85 L HA -0.119 4.221 4.340 0.000 0.000 0.208 85 L C 2.792 179.658 176.870 -0.007 0.000 1.085 85 L CA 1.302 56.143 54.840 0.002 0.000 0.755 85 L CB -0.290 41.770 42.059 0.000 0.000 0.904 85 L HN 0.302 nan 8.230 nan 0.000 0.435 86 S N -0.129 115.558 115.700 -0.022 0.000 2.383 86 S HA -0.128 4.343 4.470 0.000 0.000 0.227 86 S C 2.224 176.816 174.600 -0.013 0.000 1.026 86 S CA 1.067 59.254 58.200 -0.020 0.000 0.981 86 S CB -0.251 62.931 63.200 -0.030 0.000 0.818 86 S HN 0.486 nan 8.310 nan 0.000 0.472 87 A N 1.732 124.547 122.820 -0.009 0.000 1.908 87 A HA 0.047 4.368 4.320 0.000 0.000 0.218 87 A C 2.359 179.948 177.584 0.008 0.000 1.181 87 A CA 1.782 53.820 52.037 0.002 0.000 0.627 87 A CB -1.114 17.892 19.000 0.011 0.000 0.818 87 A HN 0.516 nan 8.150 nan 0.000 0.445 88 A N -0.371 122.457 122.820 0.013 0.000 1.902 88 A HA -0.163 4.157 4.320 0.000 0.000 0.217 88 A C 2.116 179.703 177.584 0.004 0.000 1.181 88 A CA 1.998 54.043 52.037 0.014 0.000 0.623 88 A CB -0.501 18.512 19.000 0.022 0.000 0.818 88 A HN 0.550 nan 8.150 nan 0.000 0.443 89 K N -0.727 119.672 120.400 -0.001 0.000 2.074 89 K HA -0.168 4.152 4.320 0.000 0.000 0.209 89 K C 1.695 178.288 176.600 -0.012 0.000 1.048 89 K CA 1.549 57.830 56.287 -0.009 0.000 0.926 89 K CB -0.457 32.036 32.500 -0.011 0.000 0.713 89 K HN 0.431 nan 8.250 nan 0.000 0.444 90 G N -0.354 108.441 108.800 -0.008 0.000 2.920 90 G HA2 -0.017 3.943 3.960 0.000 0.000 0.208 90 G HA3 -0.017 3.943 3.960 0.000 0.000 0.208 90 G C 0.084 174.981 174.900 -0.006 0.000 1.159 90 G CA -0.023 45.072 45.100 -0.009 0.000 0.784 90 G HN 0.244 nan 8.290 nan 0.000 0.535 91 S N -1.161 114.537 115.700 -0.003 0.000 2.599 91 S HA 0.518 4.988 4.470 0.000 0.000 0.294 91 S C 0.586 175.186 174.600 0.001 0.000 1.094 91 S CA -0.764 57.437 58.200 0.001 0.000 0.931 91 S CB 1.624 64.828 63.200 0.007 0.000 1.093 91 S HN 0.131 nan 8.310 nan 0.000 0.488 92 K N 0.795 121.197 120.400 0.004 0.000 2.358 92 K HA 0.156 4.477 4.320 0.000 0.000 0.197 92 K C -0.509 176.100 176.600 0.015 0.000 1.025 92 K CA -0.153 56.139 56.287 0.008 0.000 1.104 92 K CB 0.167 32.673 32.500 0.011 0.000 0.855 92 K HN 0.481 nan 8.250 nan 0.000 0.531 93 D N 2.108 122.516 120.400 0.014 0.000 2.339 93 D HA 0.050 4.690 4.640 0.000 0.000 0.256 93 D C -1.839 174.471 176.300 0.017 0.000 1.214 93 D CA -2.410 51.600 54.000 0.016 0.000 0.877 93 D CB 1.474 42.283 40.800 0.014 0.000 1.111 93 D HN -0.142 nan 8.370 nan 0.000 0.478 94 P HA -0.083 nan 4.420 nan 0.000 0.221 94 P C 0.876 178.186 177.300 0.017 0.000 1.145 94 P CA 0.865 63.976 63.100 0.019 0.000 0.795 94 P CB 0.124 31.836 31.700 0.020 0.000 0.775 95 A N -0.135 122.694 122.820 0.015 0.000 2.015 95 A HA -0.147 4.174 4.320 0.000 0.000 0.219 95 A C 2.190 179.785 177.584 0.018 0.000 1.163 95 A CA 2.171 54.216 52.037 0.013 0.000 0.646 95 A CB -1.766 17.240 19.000 0.009 0.000 0.806 95 A HN 0.356 nan 8.150 nan 0.000 0.448 96 T N -3.142 111.426 114.554 0.023 0.000 2.857 96 T HA 0.070 4.420 4.350 0.000 0.000 0.266 96 T C 1.893 176.616 174.700 0.038 0.000 1.048 96 T CA 1.415 63.534 62.100 0.032 0.000 1.139 96 T CB -0.699 68.186 68.868 0.027 0.000 0.874 96 T HN 0.333 nan 8.240 nan 0.000 0.455 97 G N 0.946 109.764 108.800 0.030 0.000 2.402 97 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 97 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 97 G C 1.649 176.569 174.900 0.034 0.000 1.162 97 G CA 0.905 46.024 45.100 0.032 0.000 0.777 97 G HN 0.530 nan 8.290 nan 0.000 0.539 98 Q N 0.738 120.552 119.800 0.024 0.000 2.084 98 Q HA -0.043 4.298 4.340 0.000 0.000 0.202 98 Q C 2.356 178.364 176.000 0.013 0.000 0.978 98 Q CA 1.964 57.777 55.803 0.016 0.000 0.844 98 Q CB -0.345 28.396 28.738 0.006 0.000 0.898 98 Q HN 0.549 nan 8.270 nan 0.000 0.426 99 K N -0.773 119.639 120.400 0.021 0.000 2.063 99 K HA -0.146 4.174 4.320 0.000 0.000 0.208 99 K C 1.871 178.531 176.600 0.100 0.000 1.048 99 K CA 1.362 57.659 56.287 0.016 0.000 0.928 99 K CB -0.362 32.169 32.500 0.051 0.000 0.713 99 K HN 0.246 nan 8.250 nan 0.000 0.442 100 A N 1.275 124.177 122.820 0.137 0.000 1.902 100 A HA -0.119 4.201 4.320 0.000 0.000 0.217 100 A C 2.119 179.782 177.584 0.131 0.000 1.181 100 A CA 1.357 53.496 52.037 0.169 0.000 0.623 100 A CB -0.605 18.453 19.000 0.097 0.000 0.818 100 A HN 0.343 nan 8.150 nan 0.000 0.443 101 L N -0.526 120.742 121.223 0.074 0.000 2.083 101 L HA -0.196 4.145 4.340 0.000 0.000 0.209 101 L C 2.074 178.970 176.870 0.043 0.000 1.083 101 L CA 1.364 56.236 54.840 0.054 0.000 0.752 101 L CB -0.632 41.447 42.059 0.033 0.000 0.899 101 L HN 0.304 nan 8.230 nan 0.000 0.433 102 D N -0.650 119.753 120.400 0.005 0.000 2.097 102 D HA -0.200 4.440 4.640 0.000 0.000 0.195 102 D C 2.113 178.382 176.300 -0.053 0.000 0.989 102 D CA 1.482 55.445 54.000 -0.062 0.000 0.827 102 D CB -0.260 40.442 40.800 -0.163 0.000 0.966 102 D HN 0.322 nan 8.370 nan 0.000 0.456 103 Y N 0.817 121.124 120.300 0.011 0.000 2.181 103 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 103 Y C 2.517 178.427 175.900 0.016 0.000 1.146 103 Y CA 0.507 58.611 58.100 0.008 0.000 1.164 103 Y CB -0.161 38.297 38.460 -0.003 0.000 0.982 103 Y HN -0.070 nan 8.280 nan 0.000 0.515 104 I N -0.466 120.215 120.570 0.185 0.000 2.208 104 I HA -0.371 3.800 4.170 0.000 0.000 0.245 104 I C 2.610 178.787 176.117 0.100 0.000 1.097 104 I CA 1.138 62.508 61.300 0.116 0.000 1.363 104 I CB -0.589 37.462 38.000 0.084 0.000 1.051 104 I HN 0.211 nan 8.210 nan 0.000 0.413 105 A N 0.226 123.096 122.820 0.084 0.000 1.908 105 A HA -0.296 4.024 4.320 0.000 0.000 0.218 105 A C 2.241 179.878 177.584 0.090 0.000 1.181 105 A CA 1.830 53.914 52.037 0.079 0.000 0.627 105 A CB -0.649 18.380 19.000 0.048 0.000 0.818 105 A HN 0.507 nan 8.150 nan 0.000 0.445 106 Q N -0.472 119.377 119.800 0.081 0.000 2.050 106 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 106 Q C 2.070 178.122 176.000 0.086 0.000 0.980 106 Q CA 1.613 57.464 55.803 0.080 0.000 0.840 106 Q CB -0.377 28.411 28.738 0.083 0.000 0.898 106 Q HN 0.759 nan 8.270 nan 0.000 0.424 107 I N 0.866 121.498 120.570 0.104 0.000 2.208 107 I HA -0.296 3.874 4.170 0.000 0.000 0.245 107 I C 2.045 178.265 176.117 0.171 0.000 1.097 107 I CA 1.570 62.943 61.300 0.121 0.000 1.363 107 I CB -0.407 37.679 38.000 0.144 0.000 1.051 107 I HN 0.271 nan 8.210 nan 0.000 0.413 108 D N 1.148 121.641 120.400 0.156 0.000 2.117 108 D HA -0.264 4.377 4.640 0.000 0.000 0.197 108 D C 2.231 178.730 176.300 0.332 0.000 0.987 108 D CA 1.516 55.646 54.000 0.217 0.000 0.829 108 D CB 0.004 40.937 40.800 0.222 0.000 0.961 108 D HN 0.195 nan 8.370 nan 0.000 0.460 109 K N 0.240 120.781 120.400 0.235 0.000 2.009 109 K HA -0.180 4.140 4.320 0.000 0.000 0.210 109 K C 2.191 178.888 176.600 0.162 0.000 1.049 109 K CA 1.574 57.987 56.287 0.211 0.000 0.929 109 K CB -0.309 32.271 32.500 0.132 0.000 0.714 109 K HN 0.250 nan 8.250 nan 0.000 0.440 110 I N 0.543 121.142 120.570 0.049 0.000 2.179 110 I HA -0.251 3.919 4.170 0.000 0.000 0.242 110 I C 2.335 178.442 176.117 -0.017 0.000 1.088 110 I CA 1.262 62.467 61.300 -0.158 0.000 1.357 110 I CB -0.349 37.366 38.000 -0.476 0.000 1.051 110 I HN 0.216 nan 8.210 nan 0.000 0.409 111 F N 0.841 120.785 119.950 -0.011 0.000 2.091 111 F HA -0.286 4.242 4.527 0.001 0.000 0.299 111 F C 2.044 177.643 175.800 -0.335 0.000 1.103 111 F CA 1.818 59.691 58.000 -0.211 0.000 1.228 111 F CB -0.485 38.229 39.000 -0.476 0.000 0.984 111 F HN 0.008 nan 8.300 nan 0.000 0.477 112 W N 0.832 122.154 121.300 0.037 0.000 2.436 112 W HA -0.022 4.638 4.660 0.000 0.000 0.284 112 W C 2.366 178.838 176.519 -0.077 0.000 1.225 112 W CA 0.973 58.286 57.345 -0.053 0.000 1.271 112 W CB -0.419 29.090 29.460 0.082 0.000 1.114 112 W HN 0.039 nan 8.180 nan 0.000 0.559 113 E N -0.281 120.014 120.200 0.159 0.000 2.085 113 E HA -0.237 4.114 4.350 0.000 0.000 0.194 113 E C 2.156 178.795 176.600 0.065 0.000 0.994 113 E CA 2.103 58.579 56.400 0.127 0.000 0.801 113 E CB -0.504 29.301 29.700 0.174 0.000 0.743 113 E HN 0.292 nan 8.360 nan 0.000 0.453 114 T N -0.706 113.813 114.554 -0.058 0.000 3.035 114 T HA -0.017 4.333 4.350 0.000 0.000 0.268 114 T C 1.594 176.233 174.700 -0.102 0.000 1.109 114 T CA 0.493 62.542 62.100 -0.083 0.000 1.119 114 T CB 0.096 68.774 68.868 -0.317 0.000 0.900 114 T HN -0.070 nan 8.240 nan 0.000 0.503 115 K N 1.096 121.385 120.400 -0.185 0.000 2.243 115 K HA 0.189 4.509 4.320 0.000 0.000 0.201 115 K C 1.036 177.659 176.600 0.038 0.000 1.051 115 K CA 0.487 56.714 56.287 -0.101 0.000 0.970 115 K CB 0.126 32.551 32.500 -0.124 0.000 0.755 115 K HN 0.501 nan 8.250 nan 0.000 0.465 116 K N 0.000 120.441 120.400 0.068 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.334 56.287 0.078 0.000 0.838 116 K CB 0.000 32.554 32.500 0.091 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543