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 3g4z_1_C DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVFD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKALSAAKG 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 0.000 175.242 175.328 -0.144 0.000 0.993 1 H CA 0.000 55.657 56.048 -0.651 0.000 1.023 1 H CB 0.000 29.543 29.762 -0.365 0.000 1.292 2 C N -1.249 118.069 119.300 0.030 0.000 3.070 2 C HA 0.486 4.946 4.460 0.000 0.000 0.280 2 C C 0.721 175.761 174.990 0.083 0.000 1.264 2 C CA 0.362 59.462 59.018 0.138 0.000 1.690 2 C CB 0.225 28.013 27.740 0.080 0.000 2.049 2 C HN 0.558 nan 8.230 nan 0.000 0.636 3 D N -0.583 119.859 120.400 0.071 0.000 3.102 3 D HA -0.140 4.500 4.640 0.000 0.000 0.210 3 D C 0.619 176.951 176.300 0.054 0.000 1.077 3 D CA 0.856 54.909 54.000 0.088 0.000 0.969 3 D CB -1.345 39.513 40.800 0.098 0.000 1.084 3 D HN 0.498 nan 8.370 nan 0.000 0.432 4 L N 1.181 122.418 121.223 0.024 0.000 1.994 4 L HA 0.095 4.435 4.340 0.000 0.000 0.208 4 L C -1.093 175.791 176.870 0.024 0.000 1.071 4 L CA 1.644 56.492 54.840 0.015 0.000 0.745 4 L CB -1.327 40.726 42.059 -0.009 0.000 0.892 4 L HN 0.111 nan 8.230 nan 0.000 0.431 5 P HA 0.064 nan 4.420 nan 0.000 0.275 5 P C 0.623 177.921 177.300 -0.003 0.000 1.227 5 P CA 0.095 63.221 63.100 0.045 0.000 0.781 5 P CB 0.965 32.718 31.700 0.088 0.000 0.906 6 C N -0.155 119.103 119.300 -0.070 0.000 2.590 6 C HA 0.440 4.900 4.460 0.000 0.000 0.272 6 C C 1.740 176.672 174.990 -0.097 0.000 1.338 6 C CA 0.613 59.563 59.018 -0.114 0.000 1.746 6 C CB -1.248 26.364 27.740 -0.212 0.000 2.020 6 C HN 0.812 nan 8.230 nan 0.000 0.531 7 G N 0.647 109.414 108.800 -0.056 0.000 2.212 7 G HA2 -0.229 3.731 3.960 0.000 0.000 0.266 7 G HA3 -0.229 3.731 3.960 0.000 0.000 0.266 7 G C 0.258 175.172 174.900 0.023 0.000 0.978 7 G CA 0.693 45.858 45.100 0.109 0.000 0.632 7 G HN 1.775 nan 8.290 nan 0.000 0.537 8 V N 0.220 119.939 119.914 -0.326 0.000 2.408 8 V HA 0.797 4.917 4.120 0.000 0.000 0.267 8 V C -0.411 175.341 176.094 -0.569 0.000 1.047 8 V CA -0.850 61.260 62.300 -0.317 0.000 0.937 8 V CB 0.210 31.897 31.823 -0.226 0.000 0.999 8 V HN 0.345 nan 8.190 nan 0.000 0.472 9 F N 4.508 124.422 119.950 -0.060 0.000 2.578 9 F HA 0.703 5.230 4.527 0.000 0.000 0.311 9 F C -0.276 175.341 175.800 -0.304 0.000 1.094 9 F CA -0.655 57.257 58.000 -0.147 0.000 0.923 9 F CB 2.302 41.160 39.000 -0.238 0.000 1.230 9 F HN 0.518 nan 8.300 nan 0.000 0.450 10 D N 2.914 123.153 120.400 -0.268 0.000 2.861 10 D HA 0.269 4.909 4.640 0.000 0.000 0.216 10 D C -2.435 173.575 176.300 -0.483 0.000 1.323 10 D CA -1.736 51.989 54.000 -0.460 0.000 0.917 10 D CB 2.887 43.653 40.800 -0.057 0.000 1.582 10 D HN 0.067 nan 8.370 nan 0.000 0.576 11 P HA -0.014 nan 4.420 nan 0.000 0.229 11 P C 0.972 178.175 177.300 -0.163 0.000 1.150 11 P CA 0.717 63.594 63.100 -0.372 0.000 0.765 11 P CB 0.251 31.755 31.700 -0.326 0.000 0.783 12 A N -0.349 122.404 122.820 -0.112 0.000 2.019 12 A HA -0.241 4.080 4.320 0.000 0.000 0.219 12 A C 2.166 179.682 177.584 -0.114 0.000 1.164 12 A CA 1.327 53.334 52.037 -0.049 0.000 0.644 12 A CB -0.831 18.170 19.000 0.002 0.000 0.805 12 A HN 0.244 nan 8.150 nan 0.000 0.449 13 Q N -0.566 119.099 119.800 -0.225 0.000 2.046 13 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 13 Q C 2.508 178.321 176.000 -0.311 0.000 0.975 13 Q CA 1.302 56.852 55.803 -0.420 0.000 0.836 13 Q CB -0.399 27.848 28.738 -0.817 0.000 0.896 13 Q HN 0.661 nan 8.270 nan 0.000 0.428 14 A N 1.634 124.359 122.820 -0.157 0.000 1.883 14 A HA -0.245 4.075 4.320 0.000 0.000 0.217 14 A C 2.100 179.705 177.584 0.036 0.000 1.186 14 A CA 1.655 53.725 52.037 0.056 0.000 0.624 14 A CB -0.613 18.425 19.000 0.063 0.000 0.822 14 A HN 0.240 nan 8.150 nan 0.000 0.444 15 R N -0.392 120.107 120.500 -0.001 0.000 2.080 15 R HA -0.136 4.204 4.340 0.000 0.000 0.236 15 R C 1.995 178.304 176.300 0.016 0.000 1.137 15 R CA 2.030 58.140 56.100 0.016 0.000 0.943 15 R CB -0.440 29.869 30.300 0.015 0.000 0.846 15 R HN 0.555 nan 8.270 nan 0.000 0.431 16 I N 0.952 121.521 120.570 -0.002 0.000 2.286 16 I HA -0.235 3.935 4.170 0.000 0.000 0.248 16 I C 2.227 178.356 176.117 0.021 0.000 1.115 16 I CA 1.097 62.399 61.300 0.003 0.000 1.392 16 I CB -0.221 37.770 38.000 -0.014 0.000 1.065 16 I HN 0.203 nan 8.210 nan 0.000 0.418 17 E N 0.916 121.141 120.200 0.041 0.000 2.072 17 E HA -0.161 4.189 4.350 0.000 0.000 0.191 17 E C 2.361 178.990 176.600 0.049 0.000 0.985 17 E CA 1.449 57.887 56.400 0.063 0.000 0.801 17 E CB -0.300 29.476 29.700 0.127 0.000 0.750 17 E HN 0.505 nan 8.360 nan 0.000 0.452 18 A N 1.238 124.088 122.820 0.051 0.000 1.968 18 A HA -0.156 4.165 4.320 0.000 0.000 0.217 18 A C 1.990 179.594 177.584 0.033 0.000 1.169 18 A CA 1.140 53.203 52.037 0.043 0.000 0.638 18 A CB -0.333 18.698 19.000 0.051 0.000 0.812 18 A HN 0.176 nan 8.150 nan 0.000 0.446 19 E N -0.160 120.058 120.200 0.029 0.000 2.150 19 E HA -0.100 4.250 4.350 0.000 0.000 0.193 19 E C 2.165 178.778 176.600 0.022 0.000 0.985 19 E CA 1.171 57.585 56.400 0.023 0.000 0.814 19 E CB -0.083 29.629 29.700 0.019 0.000 0.752 19 E HN 0.567 nan 8.360 nan 0.000 0.466 20 S N 0.226 115.939 115.700 0.021 0.000 2.383 20 S HA -0.114 4.356 4.470 0.000 0.000 0.227 20 S C 2.154 176.763 174.600 0.014 0.000 1.026 20 S CA 0.638 58.848 58.200 0.017 0.000 0.981 20 S CB -0.052 63.157 63.200 0.016 0.000 0.818 20 S HN 0.063 nan 8.310 nan 0.000 0.472 21 V N 2.052 121.975 119.914 0.016 0.000 2.255 21 V HA -0.232 3.888 4.120 0.000 0.000 0.247 21 V C 2.428 178.531 176.094 0.015 0.000 1.051 21 V CA 1.906 64.213 62.300 0.012 0.000 1.018 21 V CB -0.519 31.314 31.823 0.017 0.000 0.641 21 V HN 0.440 nan 8.190 nan 0.000 0.445 22 K N -0.060 120.352 120.400 0.020 0.000 2.057 22 K HA -0.178 4.142 4.320 0.000 0.000 0.207 22 K C 2.172 178.786 176.600 0.024 0.000 1.049 22 K CA 1.533 57.833 56.287 0.022 0.000 0.931 22 K CB -0.303 32.210 32.500 0.022 0.000 0.714 22 K HN 0.446 nan 8.250 nan 0.000 0.440 23 A N 0.484 123.319 122.820 0.025 0.000 1.930 23 A HA -0.088 4.232 4.320 0.000 0.000 0.217 23 A C 2.186 179.795 177.584 0.042 0.000 1.175 23 A CA 1.382 53.438 52.037 0.032 0.000 0.627 23 A CB -0.447 18.571 19.000 0.029 0.000 0.815 23 A HN 0.169 nan 8.150 nan 0.000 0.443 24 V N -0.173 119.758 119.914 0.029 0.000 2.358 24 V HA -0.304 3.816 4.120 0.000 0.000 0.246 24 V C 2.627 178.743 176.094 0.037 0.000 1.047 24 V CA 2.202 64.516 62.300 0.023 0.000 1.035 24 V CB -0.891 30.921 31.823 -0.020 0.000 0.658 24 V HN 0.636 nan 8.190 nan 0.000 0.452 25 Q N -0.213 119.603 119.800 0.027 0.000 2.045 25 Q HA -0.289 4.051 4.340 0.000 0.000 0.206 25 Q C 2.305 178.335 176.000 0.050 0.000 0.991 25 Q CA 2.228 58.050 55.803 0.032 0.000 0.851 25 Q CB -0.233 28.519 28.738 0.023 0.000 0.911 25 Q HN 0.686 nan 8.270 nan 0.000 0.418 26 E N 0.637 120.865 120.200 0.048 0.000 2.070 26 E HA -0.226 4.124 4.350 0.000 0.000 0.197 26 E C 1.936 178.579 176.600 0.071 0.000 1.004 26 E CA 1.326 57.755 56.400 0.049 0.000 0.805 26 E CB 0.024 29.748 29.700 0.039 0.000 0.744 26 E HN 0.190 nan 8.360 nan 0.000 0.451 27 K N 0.003 120.467 120.400 0.106 0.000 2.147 27 K HA -0.074 4.246 4.320 0.000 0.000 0.205 27 K C 2.049 178.799 176.600 0.249 0.000 1.049 27 K CA 1.142 57.533 56.287 0.172 0.000 0.936 27 K CB -0.012 32.656 32.500 0.281 0.000 0.722 27 K HN 0.130 nan 8.250 nan 0.000 0.446 28 M N -0.052 119.686 119.600 0.230 0.000 2.296 28 M HA -0.104 4.376 4.480 0.000 0.000 0.265 28 M C 2.192 178.581 176.300 0.147 0.000 1.064 28 M CA 1.219 56.664 55.300 0.241 0.000 1.109 28 M CB -0.180 32.489 32.600 0.116 0.000 1.396 28 M HN 0.177 nan 8.290 nan 0.000 0.430 29 A N 0.176 123.052 122.820 0.092 0.000 2.067 29 A HA 0.027 4.348 4.320 0.000 0.000 0.219 29 A C 2.223 179.828 177.584 0.035 0.000 1.158 29 A CA 1.651 53.720 52.037 0.054 0.000 0.661 29 A CB -0.953 18.070 19.000 0.038 0.000 0.801 29 A HN 0.553 nan 8.150 nan 0.000 0.452 30 G N -1.551 107.266 108.800 0.027 0.000 2.887 30 G HA2 0.182 4.142 3.960 0.000 0.000 0.211 30 G HA3 0.182 4.142 3.960 0.000 0.000 0.211 30 G C 0.231 175.088 174.900 -0.071 0.000 1.152 30 G CA 0.424 45.511 45.100 -0.023 0.000 0.769 30 G HN 0.430 nan 8.290 nan 0.000 0.541 31 N N 0.791 119.449 118.700 -0.071 0.000 2.629 31 N HA 0.117 4.857 4.740 0.000 0.000 0.277 31 N C -0.416 175.097 175.510 0.005 0.000 1.188 31 N CA -0.469 52.490 53.050 -0.153 0.000 0.835 31 N CB 1.467 39.626 38.487 -0.547 0.000 1.420 31 N HN 0.043 nan 8.380 nan 0.000 0.542 32 D N 0.428 120.844 120.400 0.027 0.000 2.349 32 D HA -0.006 4.634 4.640 0.000 0.000 0.224 32 D C 0.020 176.376 176.300 0.094 0.000 1.029 32 D CA -0.114 53.929 54.000 0.073 0.000 0.879 32 D CB -0.157 40.670 40.800 0.045 0.000 0.906 32 D HN 0.475 nan 8.370 nan 0.000 0.528 33 D N 0.934 121.389 120.400 0.091 0.000 2.662 33 D HA -0.069 4.571 4.640 0.000 0.000 0.237 33 D C -1.395 175.012 176.300 0.178 0.000 1.154 33 D CA -0.829 53.247 54.000 0.128 0.000 0.861 33 D CB 1.069 41.954 40.800 0.142 0.000 1.146 33 D HN -0.037 nan 8.370 nan 0.000 0.518 34 P HA -0.166 nan 4.420 nan 0.000 0.216 34 P C 0.826 178.213 177.300 0.145 0.000 1.150 34 P CA 1.164 64.335 63.100 0.118 0.000 0.837 34 P CB 0.069 31.823 31.700 0.090 0.000 0.786 35 H N -1.490 117.626 119.070 0.077 0.000 2.326 35 H HA -0.125 4.431 4.556 0.000 0.000 0.301 35 H C 1.814 177.188 175.328 0.076 0.000 1.081 35 H CA 1.504 57.590 56.048 0.062 0.000 1.334 35 H CB -1.065 28.737 29.762 0.066 0.000 1.385 35 H HN -0.007 nan 8.280 nan 0.000 0.504 36 F N 1.046 121.001 119.950 0.009 0.000 2.095 36 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 36 F C 2.316 178.079 175.800 -0.061 0.000 1.104 36 F CA 1.709 59.676 58.000 -0.055 0.000 1.232 36 F CB -0.175 38.828 39.000 0.004 0.000 0.987 36 F HN 0.212 nan 8.300 nan 0.000 0.475 37 Q N -0.145 119.679 119.800 0.041 0.000 2.096 37 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 37 Q C 2.238 178.142 176.000 -0.161 0.000 0.982 37 Q CA 2.259 58.030 55.803 -0.053 0.000 0.850 37 Q CB -1.108 27.665 28.738 0.059 0.000 0.901 37 Q HN 0.424 nan 8.270 nan 0.000 0.422 38 T N 0.933 115.407 114.554 -0.133 0.000 2.777 38 T HA -0.095 4.255 4.350 0.000 0.000 0.266 38 T C 1.891 176.460 174.700 -0.218 0.000 1.040 38 T CA 1.073 63.090 62.100 -0.139 0.000 1.141 38 T CB -0.079 68.736 68.868 -0.088 0.000 0.868 38 T HN 0.280 nan 8.240 nan 0.000 0.444 39 R N 0.852 121.151 120.500 -0.336 0.000 2.115 39 R HA 0.112 4.452 4.340 0.000 0.000 0.230 39 R C 2.765 178.855 176.300 -0.350 0.000 1.111 39 R CA 1.069 56.963 56.100 -0.344 0.000 0.976 39 R CB -0.351 29.704 30.300 -0.407 0.000 0.870 39 R HN 0.336 nan 8.270 nan 0.000 0.445 40 A N 0.489 123.015 122.820 -0.489 0.000 1.898 40 A HA -0.124 4.196 4.320 0.000 0.000 0.216 40 A C 2.118 179.569 177.584 -0.221 0.000 1.181 40 A CA 1.721 53.505 52.037 -0.421 0.000 0.620 40 A CB -0.664 18.011 19.000 -0.541 0.000 0.819 40 A HN 0.225 nan 8.150 nan 0.000 0.442 41 T N -0.119 114.325 114.554 -0.182 0.000 2.674 41 T HA -0.139 4.211 4.350 0.000 0.000 0.265 41 T C 1.909 176.551 174.700 -0.097 0.000 1.039 41 T CA 1.624 63.658 62.100 -0.110 0.000 1.150 41 T CB -0.591 68.225 68.868 -0.086 0.000 0.864 41 T HN 0.145 nan 8.240 nan 0.000 0.427 42 V N 1.431 121.279 119.914 -0.110 0.000 2.231 42 V HA -0.230 3.890 4.120 0.000 0.000 0.250 42 V C 2.401 178.446 176.094 -0.083 0.000 1.058 42 V CA 1.868 64.114 62.300 -0.090 0.000 1.022 42 V CB -0.659 31.105 31.823 -0.099 0.000 0.640 42 V HN 0.455 nan 8.190 nan 0.000 0.445 43 I N -0.515 119.994 120.570 -0.102 0.000 2.226 43 I HA -0.263 3.907 4.170 0.000 0.000 0.245 43 I C 2.565 178.645 176.117 -0.061 0.000 1.100 43 I CA 1.934 63.185 61.300 -0.082 0.000 1.374 43 I CB -0.390 37.551 38.000 -0.098 0.000 1.057 43 I HN 0.265 nan 8.210 nan 0.000 0.413 44 K N 0.868 121.227 120.400 -0.068 0.000 2.063 44 K HA -0.276 4.044 4.320 0.000 0.000 0.208 44 K C 2.064 178.644 176.600 -0.033 0.000 1.048 44 K CA 1.761 58.022 56.287 -0.044 0.000 0.928 44 K CB -0.009 32.463 32.500 -0.046 0.000 0.713 44 K HN 0.094 nan 8.250 nan 0.000 0.442 45 E N 0.653 120.829 120.200 -0.040 0.000 2.077 45 E HA -0.198 4.152 4.350 0.000 0.000 0.193 45 E C 1.953 178.535 176.600 -0.029 0.000 0.989 45 E CA 1.639 58.020 56.400 -0.032 0.000 0.800 45 E CB 0.093 29.772 29.700 -0.036 0.000 0.746 45 E HN 0.384 nan 8.360 nan 0.000 0.452 46 Q N -0.575 119.204 119.800 -0.034 0.000 2.046 46 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 46 Q C 2.252 178.239 176.000 -0.023 0.000 0.975 46 Q CA 1.105 56.888 55.803 -0.032 0.000 0.836 46 Q CB -0.040 28.676 28.738 -0.036 0.000 0.896 46 Q HN 0.121 nan 8.270 nan 0.000 0.428 47 R N 0.430 120.921 120.500 -0.015 0.000 2.081 47 R HA -0.048 4.292 4.340 0.000 0.000 0.235 47 R C 2.160 178.467 176.300 0.011 0.000 1.131 47 R CA 1.271 57.373 56.100 0.003 0.000 0.960 47 R CB -0.831 29.472 30.300 0.006 0.000 0.856 47 R HN 0.250 nan 8.270 nan 0.000 0.436 48 A N 1.428 124.250 122.820 0.003 0.000 1.902 48 A HA -0.222 4.098 4.320 0.000 0.000 0.217 48 A C 2.179 179.766 177.584 0.004 0.000 1.181 48 A CA 1.751 53.793 52.037 0.008 0.000 0.623 48 A CB -0.391 18.609 19.000 0.000 0.000 0.818 48 A HN 0.323 nan 8.150 nan 0.000 0.443 49 E N 0.131 120.326 120.200 -0.009 0.000 2.110 49 E HA -0.140 4.210 4.350 0.000 0.000 0.193 49 E C 1.803 178.390 176.600 -0.023 0.000 0.988 49 E CA 1.275 57.667 56.400 -0.014 0.000 0.804 49 E CB -0.378 29.306 29.700 -0.026 0.000 0.745 49 E HN 0.601 nan 8.360 nan 0.000 0.458 50 L N -0.261 120.940 121.223 -0.038 0.000 2.093 50 L HA -0.097 4.244 4.340 0.000 0.000 0.208 50 L C 2.499 179.315 176.870 -0.089 0.000 1.085 50 L CA 0.967 55.748 54.840 -0.100 0.000 0.755 50 L CB -0.541 41.487 42.059 -0.052 0.000 0.904 50 L HN 0.248 nan 8.230 nan 0.000 0.435 51 A N 0.245 123.093 122.820 0.047 0.000 1.908 51 A HA -0.243 4.077 4.320 0.000 0.000 0.218 51 A C 2.301 179.927 177.584 0.070 0.000 1.181 51 A CA 1.791 53.897 52.037 0.115 0.000 0.627 51 A CB -0.355 18.698 19.000 0.088 0.000 0.818 51 A HN 0.317 nan 8.150 nan 0.000 0.445 52 K N -1.496 118.922 120.400 0.030 0.000 2.063 52 K HA -0.211 4.109 4.320 0.000 0.000 0.208 52 K C 2.098 178.712 176.600 0.024 0.000 1.048 52 K CA 1.724 58.023 56.287 0.022 0.000 0.928 52 K CB -0.363 32.143 32.500 0.011 0.000 0.713 52 K HN 0.751 nan 8.250 nan 0.000 0.442 53 H N 0.613 119.629 119.070 -0.089 0.000 2.321 53 H HA -0.130 4.427 4.556 0.001 0.000 0.300 53 H C 1.992 177.282 175.328 -0.063 0.000 1.087 53 H CA 1.859 57.840 56.048 -0.111 0.000 1.319 53 H CB 0.020 29.650 29.762 -0.220 0.000 1.379 53 H HN 0.267 nan 8.280 nan 0.000 0.501 54 H N -0.729 118.328 119.070 -0.022 0.000 2.353 54 H HA -0.096 4.460 4.556 0.000 0.000 0.300 54 H C 2.636 177.943 175.328 -0.036 0.000 1.090 54 H CA 1.516 57.528 56.048 -0.060 0.000 1.327 54 H CB -0.532 29.223 29.762 -0.012 0.000 1.383 54 H HN 0.285 nan 8.280 nan 0.000 0.508 55 V N 0.336 120.320 119.914 0.116 0.000 2.295 55 V HA -0.228 3.892 4.120 0.000 0.000 0.246 55 V C 2.745 178.930 176.094 0.153 0.000 1.049 55 V CA 1.907 64.273 62.300 0.110 0.000 1.024 55 V CB -0.640 31.222 31.823 0.065 0.000 0.648 55 V HN 0.381 nan 8.190 nan 0.000 0.447 56 S N -0.503 115.257 115.700 0.101 0.000 2.370 56 S HA -0.178 4.292 4.470 0.000 0.000 0.226 56 S C 2.004 176.733 174.600 0.215 0.000 1.033 56 S CA 1.833 60.146 58.200 0.190 0.000 1.011 56 S CB -0.211 63.054 63.200 0.108 0.000 0.852 56 S HN 0.325 nan 8.310 nan 0.000 0.457 57 V N 2.150 122.086 119.914 0.036 0.000 2.332 57 V HA -0.178 3.942 4.120 0.000 0.000 0.248 57 V C 2.360 178.586 176.094 0.220 0.000 1.055 57 V CA 1.952 64.307 62.300 0.093 0.000 1.038 57 V CB -0.718 31.103 31.823 -0.004 0.000 0.651 57 V HN 0.481 nan 8.190 nan 0.000 0.450 58 L N -1.619 119.723 121.223 0.199 0.000 2.042 58 L HA -0.239 4.101 4.340 0.000 0.000 0.210 58 L C 2.313 179.361 176.870 0.298 0.000 1.076 58 L CA 2.284 57.179 54.840 0.093 0.000 0.749 58 L CB -0.630 41.460 42.059 0.051 0.000 0.893 58 L HN 0.529 nan 8.230 nan 0.000 0.432 59 W N 1.001 122.483 121.300 0.303 0.000 2.379 59 W HA -0.204 4.456 4.660 -0.000 0.000 0.307 59 W C 2.919 179.678 176.519 0.398 0.000 1.200 59 W CA 1.773 59.398 57.345 0.468 0.000 1.297 59 W CB -0.287 29.361 29.460 0.313 0.000 1.140 59 W HN 0.244 nan 8.180 nan 0.000 0.507 60 S N -1.169 114.609 115.700 0.129 0.000 2.406 60 S HA -0.070 4.401 4.470 0.000 0.000 0.224 60 S C 1.230 175.824 174.600 -0.010 0.000 1.030 60 S CA 1.347 59.488 58.200 -0.098 0.000 0.958 60 S CB -0.381 62.806 63.200 -0.022 0.000 0.811 60 S HN 0.144 nan 8.310 nan 0.000 0.489 61 D N -0.616 119.821 120.400 0.062 0.000 2.380 61 D HA 0.206 4.846 4.640 0.000 0.000 0.212 61 D C 1.308 177.532 176.300 -0.127 0.000 1.021 61 D CA 0.443 54.496 54.000 0.088 0.000 0.884 61 D CB -0.130 40.866 40.800 0.328 0.000 1.001 61 D HN 0.516 nan 8.370 nan 0.000 0.506 62 Y N 0.270 120.225 120.300 -0.575 0.000 2.284 62 Y HA 0.247 4.797 4.550 0.000 0.000 0.293 62 Y C 0.098 175.701 175.900 -0.494 0.000 1.140 62 Y CA -0.081 57.423 58.100 -0.994 0.000 1.153 62 Y CB -0.125 37.327 38.460 -1.681 0.000 1.114 62 Y HN -0.298 nan 8.280 nan 0.000 0.521 63 F N 3.697 123.493 119.950 -0.256 0.000 2.572 63 F HA 0.145 4.672 4.527 0.000 0.000 0.370 63 F C 0.364 175.966 175.800 -0.330 0.000 1.103 63 F CA 0.065 57.891 58.000 -0.289 0.000 1.286 63 F CB 0.365 39.228 39.000 -0.228 0.000 1.105 63 F HN -0.044 nan 8.300 nan 0.000 0.583 64 K N 4.059 124.353 120.400 -0.177 0.000 2.306 64 K HA 0.344 4.665 4.320 0.000 0.000 0.236 64 K C -2.010 174.358 176.600 -0.387 0.000 1.013 64 K CA -1.970 54.127 56.287 -0.317 0.000 0.857 64 K CB 0.824 33.068 32.500 -0.427 0.000 1.214 64 K HN 0.072 nan 8.250 nan 0.000 0.449 65 P HA -0.094 nan 4.420 nan 0.000 0.217 65 P C -1.594 175.663 177.300 -0.071 0.000 1.148 65 P CA 1.494 64.646 63.100 0.086 0.000 0.828 65 P CB -0.543 31.192 31.700 0.058 0.000 0.783 66 P HA -0.147 nan 4.420 nan 0.000 0.218 66 P C 1.113 178.305 177.300 -0.180 0.000 1.149 66 P CA 1.458 64.426 63.100 -0.221 0.000 0.817 66 P CB -0.491 31.026 31.700 -0.306 0.000 0.785 67 H N -2.126 116.833 119.070 -0.184 0.000 2.389 67 H HA -0.042 4.514 4.556 0.000 0.000 0.299 67 H C 1.654 176.881 175.328 -0.168 0.000 1.081 67 H CA 0.877 56.825 56.048 -0.166 0.000 1.345 67 H CB -0.764 28.820 29.762 -0.297 0.000 1.393 67 H HN 0.153 nan 8.280 nan 0.000 0.520 68 F N 0.816 120.809 119.950 0.073 0.000 2.234 68 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 68 F C 2.583 178.356 175.800 -0.046 0.000 1.087 68 F CA 0.771 58.728 58.000 -0.072 0.000 1.340 68 F CB 0.081 38.968 39.000 -0.189 0.000 1.031 68 F HN 0.227 nan 8.300 nan 0.000 0.500 69 E N 0.999 121.266 120.200 0.113 0.000 2.047 69 E HA -0.234 4.116 4.350 0.000 0.000 0.191 69 E C 2.203 178.792 176.600 -0.019 0.000 0.987 69 E CA 1.016 57.441 56.400 0.041 0.000 0.799 69 E CB -0.028 29.680 29.700 0.012 0.000 0.752 69 E HN 0.273 nan 8.360 nan 0.000 0.449 70 K N -0.642 119.720 120.400 -0.062 0.000 2.097 70 K HA -0.127 4.194 4.320 0.000 0.000 0.206 70 K C -0.117 176.212 176.600 -0.450 0.000 1.049 70 K CA 1.034 57.165 56.287 -0.259 0.000 0.933 70 K CB 0.103 32.423 32.500 -0.300 0.000 0.717 70 K HN 0.108 nan 8.250 nan 0.000 0.442 71 Y N -0.107 120.190 120.300 -0.006 0.000 2.863 71 Y HA 0.260 4.810 4.550 0.000 0.000 0.348 71 Y C -2.115 173.785 175.900 0.000 0.000 1.028 71 Y CA -2.489 55.602 58.100 -0.013 0.000 1.213 71 Y CB 1.445 39.871 38.460 -0.056 0.000 1.120 71 Y HN 0.102 nan 8.280 nan 0.000 0.598 72 P HA -0.169 nan 4.420 nan 0.000 0.228 72 P C 1.146 178.488 177.300 0.069 0.000 1.151 72 P CA 1.251 64.391 63.100 0.066 0.000 0.770 72 P CB 0.437 32.162 31.700 0.042 0.000 0.786 73 E N -0.474 119.781 120.200 0.092 0.000 2.474 73 E HA 0.000 4.350 4.350 0.000 0.000 0.195 73 E C 1.591 178.233 176.600 0.070 0.000 1.039 73 E CA 0.044 56.491 56.400 0.079 0.000 0.881 73 E CB -0.843 28.906 29.700 0.082 0.000 0.970 73 E HN 0.156 nan 8.360 nan 0.000 0.486 74 L N 1.732 123.002 121.223 0.078 0.000 2.027 74 L HA -0.124 4.216 4.340 0.000 0.000 0.206 74 L C 2.212 179.142 176.870 0.099 0.000 1.074 74 L CA 1.827 56.694 54.840 0.046 0.000 0.745 74 L CB -0.793 41.269 42.059 0.005 0.000 0.898 74 L HN 0.084 nan 8.230 nan 0.000 0.433 75 H N -0.706 118.449 119.070 0.143 0.000 2.289 75 H HA -0.232 4.324 4.556 0.000 0.000 0.294 75 H C 2.233 177.454 175.328 -0.179 0.000 1.095 75 H CA 2.057 58.115 56.048 0.017 0.000 1.256 75 H CB -0.425 29.355 29.762 0.030 0.000 1.359 75 H HN 0.406 nan 8.280 nan 0.000 0.487 76 Q N 0.525 120.350 119.800 0.041 0.000 2.119 76 Q HA -0.080 4.260 4.340 0.000 0.000 0.201 76 Q C 2.381 178.314 176.000 -0.111 0.000 0.972 76 Q CA 0.887 56.658 55.803 -0.053 0.000 0.847 76 Q CB -0.531 28.203 28.738 -0.006 0.000 0.903 76 Q HN 0.329 nan 8.270 nan 0.000 0.433 77 L N -0.557 120.630 121.223 -0.061 0.000 2.013 77 L HA -0.159 4.181 4.340 0.000 0.000 0.212 77 L C 2.050 178.814 176.870 -0.177 0.000 1.073 77 L CA 1.809 56.609 54.840 -0.068 0.000 0.753 77 L CB -0.929 41.137 42.059 0.012 0.000 0.890 77 L HN 0.170 nan 8.230 nan 0.000 0.432 78 V N 0.319 120.104 119.914 -0.215 0.000 2.295 78 V HA -0.309 3.812 4.120 0.000 0.000 0.246 78 V C 2.565 178.420 176.094 -0.400 0.000 1.049 78 V CA 2.061 64.171 62.300 -0.317 0.000 1.024 78 V CB -1.023 30.485 31.823 -0.525 0.000 0.648 78 V HN 0.642 nan 8.190 nan 0.000 0.447 79 N N 0.256 118.687 118.700 -0.447 0.000 2.069 79 N HA -0.223 4.517 4.740 0.000 0.000 0.191 79 N C 1.554 176.868 175.510 -0.327 0.000 1.031 79 N CA 2.029 54.850 53.050 -0.381 0.000 0.852 79 N CB -0.148 38.144 38.487 -0.324 0.000 1.018 79 N HN 0.464 nan 8.380 nan 0.000 0.423 80 D N -0.210 119.970 120.400 -0.367 0.000 2.117 80 D HA -0.086 4.554 4.640 0.000 0.000 0.197 80 D C 1.760 177.622 176.300 -0.729 0.000 0.987 80 D CA 1.081 54.769 54.000 -0.520 0.000 0.829 80 D CB -0.688 39.728 40.800 -0.641 0.000 0.961 80 D HN 0.309 nan 8.370 nan 0.000 0.460 81 T N 1.350 115.507 114.554 -0.661 0.000 2.684 81 T HA -0.125 4.225 4.350 0.000 0.000 0.267 81 T C 2.236 176.804 174.700 -0.220 0.000 1.036 81 T CA 0.760 62.620 62.100 -0.399 0.000 1.148 81 T CB -0.363 68.412 68.868 -0.155 0.000 0.863 81 T HN 0.141 nan 8.240 nan 0.000 0.436 82 L N 0.304 121.402 121.223 -0.210 0.000 2.046 82 L HA -0.107 4.233 4.340 0.000 0.000 0.208 82 L C 2.691 179.488 176.870 -0.122 0.000 1.077 82 L CA 1.447 56.203 54.840 -0.139 0.000 0.747 82 L CB -0.496 41.472 42.059 -0.151 0.000 0.896 82 L HN 0.212 nan 8.230 nan 0.000 0.432 83 K N 0.135 120.438 120.400 -0.162 0.000 2.063 83 K HA -0.165 4.155 4.320 0.000 0.000 0.208 83 K C 2.253 178.802 176.600 -0.085 0.000 1.048 83 K CA 1.413 57.627 56.287 -0.121 0.000 0.928 83 K CB -0.295 32.123 32.500 -0.136 0.000 0.713 83 K HN 0.298 nan 8.250 nan 0.000 0.442 84 A N 1.259 124.013 122.820 -0.110 0.000 1.902 84 A HA -0.147 4.173 4.320 0.000 0.000 0.217 84 A C 2.100 179.695 177.584 0.018 0.000 1.181 84 A CA 1.297 53.336 52.037 0.003 0.000 0.623 84 A CB -0.628 18.443 19.000 0.118 0.000 0.818 84 A HN 0.170 nan 8.150 nan 0.000 0.443 85 L N -0.471 120.749 121.223 -0.006 0.000 2.083 85 L HA -0.161 4.179 4.340 0.000 0.000 0.209 85 L C 2.807 179.675 176.870 -0.003 0.000 1.083 85 L CA 1.466 56.309 54.840 0.006 0.000 0.752 85 L CB -0.346 41.714 42.059 0.003 0.000 0.899 85 L HN 0.318 nan 8.230 nan 0.000 0.433 86 S N -0.277 115.413 115.700 -0.018 0.000 2.387 86 S HA -0.089 4.381 4.470 0.000 0.000 0.226 86 S C 2.211 176.805 174.600 -0.010 0.000 1.026 86 S CA 0.992 59.181 58.200 -0.017 0.000 0.972 86 S CB -0.215 62.968 63.200 -0.028 0.000 0.814 86 S HN 0.482 nan 8.310 nan 0.000 0.477 87 A N 1.738 124.555 122.820 -0.005 0.000 1.902 87 A HA 0.069 4.389 4.320 0.000 0.000 0.217 87 A C 2.347 179.938 177.584 0.011 0.000 1.181 87 A CA 1.732 53.773 52.037 0.006 0.000 0.623 87 A CB -1.071 17.939 19.000 0.016 0.000 0.818 87 A HN 0.510 nan 8.150 nan 0.000 0.443 88 A N -0.475 122.355 122.820 0.016 0.000 1.902 88 A HA -0.153 4.167 4.320 0.000 0.000 0.217 88 A C 2.125 179.713 177.584 0.007 0.000 1.181 88 A CA 1.902 53.949 52.037 0.017 0.000 0.623 88 A CB -0.475 18.540 19.000 0.025 0.000 0.818 88 A HN 0.525 nan 8.150 nan 0.000 0.443 89 K N -0.830 119.571 120.400 0.002 0.000 2.044 89 K HA -0.170 4.150 4.320 0.000 0.000 0.210 89 K C 1.749 178.344 176.600 -0.008 0.000 1.049 89 K CA 1.462 57.745 56.287 -0.006 0.000 0.927 89 K CB -0.461 32.033 32.500 -0.009 0.000 0.713 89 K HN 0.450 nan 8.250 nan 0.000 0.443 90 G N -0.172 108.624 108.800 -0.005 0.000 2.848 90 G HA2 -0.044 3.916 3.960 0.000 0.000 0.208 90 G HA3 -0.044 3.916 3.960 0.000 0.000 0.208 90 G C 0.101 175.000 174.900 -0.002 0.000 1.152 90 G CA 0.038 45.135 45.100 -0.005 0.000 0.789 90 G HN 0.236 nan 8.290 nan 0.000 0.531 91 S N -1.160 114.541 115.700 0.001 0.000 2.570 91 S HA 0.486 4.957 4.470 0.000 0.000 0.286 91 S C 0.628 175.231 174.600 0.006 0.000 1.099 91 S CA -0.785 57.418 58.200 0.005 0.000 0.913 91 S CB 1.610 64.816 63.200 0.010 0.000 1.085 91 S HN 0.135 nan 8.310 nan 0.000 0.480 92 K N 1.011 121.416 120.400 0.009 0.000 2.374 92 K HA 0.137 4.457 4.320 0.000 0.000 0.196 92 K C -0.359 176.252 176.600 0.019 0.000 1.023 92 K CA -0.102 56.193 56.287 0.014 0.000 1.103 92 K CB 0.105 32.616 32.500 0.018 0.000 0.848 92 K HN 0.485 nan 8.250 nan 0.000 0.528 93 D N 2.142 122.552 120.400 0.017 0.000 2.339 93 D HA 0.037 4.677 4.640 0.000 0.000 0.256 93 D C -1.681 174.630 176.300 0.018 0.000 1.214 93 D CA -2.423 51.588 54.000 0.018 0.000 0.877 93 D CB 1.425 42.234 40.800 0.015 0.000 1.111 93 D HN -0.105 nan 8.370 nan 0.000 0.478 94 P HA -0.107 nan 4.420 nan 0.000 0.222 94 P C 0.929 178.240 177.300 0.017 0.000 1.147 94 P CA 0.738 63.850 63.100 0.020 0.000 0.790 94 P CB 0.124 31.837 31.700 0.020 0.000 0.780 95 A N 0.289 123.118 122.820 0.015 0.000 2.019 95 A HA -0.152 4.168 4.320 0.000 0.000 0.219 95 A C 2.280 179.874 177.584 0.017 0.000 1.164 95 A CA 2.299 54.343 52.037 0.012 0.000 0.644 95 A CB -1.808 17.197 19.000 0.009 0.000 0.805 95 A HN 0.375 nan 8.150 nan 0.000 0.449 96 T N -2.849 111.718 114.554 0.022 0.000 2.777 96 T HA 0.030 4.381 4.350 0.000 0.000 0.266 96 T C 1.936 176.659 174.700 0.037 0.000 1.040 96 T CA 1.555 63.674 62.100 0.031 0.000 1.141 96 T CB -0.913 67.972 68.868 0.028 0.000 0.868 96 T HN 0.364 nan 8.240 nan 0.000 0.444 97 G N 0.983 109.800 108.800 0.030 0.000 2.418 97 G HA2 -0.236 3.725 3.960 0.000 0.000 0.217 97 G HA3 -0.236 3.725 3.960 0.000 0.000 0.217 97 G C 1.655 176.575 174.900 0.034 0.000 1.158 97 G CA 1.010 46.129 45.100 0.032 0.000 0.771 97 G HN 0.544 nan 8.290 nan 0.000 0.545 98 Q N 0.600 120.415 119.800 0.024 0.000 2.124 98 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 98 Q C 2.354 178.359 176.000 0.009 0.000 0.977 98 Q CA 1.884 57.695 55.803 0.014 0.000 0.850 98 Q CB -0.310 28.430 28.738 0.004 0.000 0.901 98 Q HN 0.567 nan 8.270 nan 0.000 0.429 99 K N -0.979 119.432 120.400 0.017 0.000 2.057 99 K HA -0.095 4.225 4.320 0.000 0.000 0.206 99 K C 1.859 178.512 176.600 0.089 0.000 1.050 99 K CA 1.173 57.465 56.287 0.007 0.000 0.935 99 K CB -0.269 32.256 32.500 0.042 0.000 0.715 99 K HN 0.245 nan 8.250 nan 0.000 0.439 100 A N 1.356 124.258 122.820 0.137 0.000 1.933 100 A HA -0.107 4.213 4.320 0.000 0.000 0.218 100 A C 2.097 179.762 177.584 0.135 0.000 1.175 100 A CA 1.147 53.293 52.037 0.181 0.000 0.628 100 A CB -0.563 18.503 19.000 0.110 0.000 0.814 100 A HN 0.321 nan 8.150 nan 0.000 0.444 101 L N -0.460 120.808 121.223 0.075 0.000 2.079 101 L HA -0.214 4.126 4.340 0.000 0.000 0.210 101 L C 2.071 178.967 176.870 0.043 0.000 1.081 101 L CA 1.405 56.278 54.840 0.054 0.000 0.752 101 L CB -0.624 41.455 42.059 0.033 0.000 0.896 101 L HN 0.316 nan 8.230 nan 0.000 0.433 102 D N -0.697 119.705 120.400 0.002 0.000 2.097 102 D HA -0.204 4.436 4.640 0.000 0.000 0.195 102 D C 2.100 178.370 176.300 -0.050 0.000 0.989 102 D CA 1.497 55.457 54.000 -0.067 0.000 0.827 102 D CB -0.272 40.423 40.800 -0.175 0.000 0.966 102 D HN 0.326 nan 8.370 nan 0.000 0.456 103 Y N 0.840 121.148 120.300 0.013 0.000 2.145 103 Y HA -0.116 4.434 4.550 0.000 0.000 0.286 103 Y C 2.543 178.453 175.900 0.018 0.000 1.145 103 Y CA 0.505 58.611 58.100 0.010 0.000 1.148 103 Y CB -0.190 38.270 38.460 -0.001 0.000 0.981 103 Y HN -0.075 nan 8.280 nan 0.000 0.507 104 I N -0.370 120.313 120.570 0.188 0.000 2.264 104 I HA -0.376 3.794 4.170 0.000 0.000 0.248 104 I C 2.571 178.749 176.117 0.102 0.000 1.111 104 I CA 1.142 62.513 61.300 0.118 0.000 1.382 104 I CB -0.548 37.504 38.000 0.087 0.000 1.060 104 I HN 0.224 nan 8.210 nan 0.000 0.418 105 A N 0.252 123.124 122.820 0.088 0.000 1.933 105 A HA -0.255 4.065 4.320 0.000 0.000 0.218 105 A C 2.243 179.881 177.584 0.090 0.000 1.175 105 A CA 1.566 53.651 52.037 0.080 0.000 0.628 105 A CB -0.532 18.497 19.000 0.050 0.000 0.814 105 A HN 0.492 nan 8.150 nan 0.000 0.444 106 Q N -0.363 119.489 119.800 0.086 0.000 2.079 106 Q HA -0.073 4.268 4.340 0.000 0.000 0.200 106 Q C 2.016 178.068 176.000 0.086 0.000 0.974 106 Q CA 1.521 57.374 55.803 0.084 0.000 0.840 106 Q CB -0.358 28.435 28.738 0.092 0.000 0.898 106 Q HN 0.735 nan 8.270 nan 0.000 0.430 107 I N 0.954 121.587 120.570 0.104 0.000 2.208 107 I HA -0.287 3.883 4.170 0.000 0.000 0.245 107 I C 2.047 178.263 176.117 0.166 0.000 1.097 107 I CA 1.570 62.941 61.300 0.117 0.000 1.363 107 I CB -0.378 37.709 38.000 0.145 0.000 1.051 107 I HN 0.272 nan 8.210 nan 0.000 0.413 108 D N 1.100 121.591 120.400 0.152 0.000 2.117 108 D HA -0.256 4.384 4.640 0.000 0.000 0.197 108 D C 2.232 178.723 176.300 0.319 0.000 0.987 108 D CA 1.401 55.529 54.000 0.213 0.000 0.829 108 D CB 0.024 40.950 40.800 0.210 0.000 0.961 108 D HN 0.131 nan 8.370 nan 0.000 0.460 109 K N 0.110 120.644 120.400 0.223 0.000 2.009 109 K HA -0.172 4.148 4.320 0.000 0.000 0.210 109 K C 2.207 178.901 176.600 0.157 0.000 1.049 109 K CA 1.507 57.913 56.287 0.199 0.000 0.929 109 K CB -0.237 32.338 32.500 0.126 0.000 0.714 109 K HN 0.253 nan 8.250 nan 0.000 0.440 110 I N 0.444 121.043 120.570 0.048 0.000 2.179 110 I HA -0.266 3.904 4.170 0.000 0.000 0.242 110 I C 2.282 178.384 176.117 -0.024 0.000 1.088 110 I CA 1.162 62.368 61.300 -0.156 0.000 1.357 110 I CB -0.342 37.386 38.000 -0.453 0.000 1.051 110 I HN 0.211 nan 8.210 nan 0.000 0.409 111 F N 0.942 120.884 119.950 -0.013 0.000 2.065 111 F HA -0.280 4.248 4.527 0.001 0.000 0.298 111 F C 2.079 177.696 175.800 -0.305 0.000 1.112 111 F CA 1.805 59.691 58.000 -0.191 0.000 1.212 111 F CB -0.576 38.150 39.000 -0.456 0.000 0.975 111 F HN 0.003 nan 8.300 nan 0.000 0.476 112 W N 0.824 122.144 121.300 0.033 0.000 2.467 112 W HA -0.044 4.616 4.660 -0.000 0.000 0.275 112 W C 2.376 178.844 176.519 -0.085 0.000 1.239 112 W CA 1.024 58.330 57.345 -0.065 0.000 1.266 112 W CB -0.415 29.092 29.460 0.078 0.000 1.112 112 W HN 0.069 nan 8.180 nan 0.000 0.576 113 E N -0.350 119.941 120.200 0.152 0.000 2.085 113 E HA -0.236 4.114 4.350 0.000 0.000 0.194 113 E C 2.196 178.835 176.600 0.064 0.000 0.994 113 E CA 2.160 58.634 56.400 0.123 0.000 0.801 113 E CB -0.420 29.380 29.700 0.166 0.000 0.743 113 E HN 0.273 nan 8.360 nan 0.000 0.453 114 T N -0.882 113.641 114.554 -0.051 0.000 3.035 114 T HA -0.004 4.346 4.350 0.000 0.000 0.268 114 T C 1.636 176.275 174.700 -0.101 0.000 1.109 114 T CA 0.481 62.537 62.100 -0.073 0.000 1.119 114 T CB 0.117 68.819 68.868 -0.277 0.000 0.900 114 T HN -0.112 nan 8.240 nan 0.000 0.503 115 K N 1.151 121.436 120.400 -0.190 0.000 2.305 115 K HA 0.170 4.491 4.320 0.000 0.000 0.199 115 K C 2.050 178.671 176.600 0.034 0.000 1.047 115 K CA 0.552 56.765 56.287 -0.124 0.000 0.976 115 K CB 0.028 32.427 32.500 -0.169 0.000 0.765 115 K HN 0.451 nan 8.250 nan 0.000 0.474 116 K N -0.036 120.401 120.400 0.063 0.000 2.243 116 K HA 0.084 4.404 4.320 0.000 0.000 0.201 116 K C 0.481 177.114 176.600 0.056 0.000 1.051 116 K CA 0.478 56.810 56.287 0.074 0.000 0.970 116 K CB 0.444 32.994 32.500 0.083 0.000 0.755 116 K HN 0.071 nan 8.250 nan 0.000 0.465 117 A N 0.000 122.852 122.820 0.054 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.071 52.037 0.056 0.000 0.836 117 A CB 0.000 19.032 19.000 0.053 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486