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 1a6f_1_A DATA FIRST_RESID 2 DATA SEQUENCE AHLKKRNRLK KNEDFQKVFK HGTSVANRQF VLYTLDQPEN DELRVGLSVS DATA SEQUENCE KKIGNAVMRN RIKRLIRQAF LEEKERLKEK DYIIIARKPA SQLTYEETKK DATA SEQUENCE SLQHLFRKSS LYK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.361 177.584 -0.371 0.000 1.274 2 A CA 0.000 51.910 52.037 -0.212 0.000 0.836 2 A CB 0.000 18.855 19.000 -0.241 0.000 0.831 3 H N -0.495 118.582 119.070 0.011 0.000 2.567 3 H HA 0.568 5.123 4.556 -0.001 0.000 0.345 3 H C -0.806 174.535 175.328 0.021 0.000 1.169 3 H CA -0.593 55.466 56.048 0.018 0.000 1.227 3 H CB 1.782 31.553 29.762 0.015 0.000 1.607 3 H HN 0.338 nan 8.280 nan 0.000 0.534 4 L N 2.267 123.573 121.223 0.138 0.000 2.410 4 L HA 0.084 4.424 4.340 -0.001 0.000 0.273 4 L C 0.308 177.220 176.870 0.070 0.000 1.152 4 L CA -0.198 54.691 54.840 0.081 0.000 0.855 4 L CB 0.211 42.306 42.059 0.061 0.000 1.129 4 L HN 0.311 nan 8.230 nan 0.000 0.463 5 K N 3.540 123.967 120.400 0.045 0.000 2.355 5 K HA -0.002 4.318 4.320 -0.001 0.000 0.270 5 K C 0.991 177.600 176.600 0.014 0.000 1.003 5 K CA -0.154 56.151 56.287 0.031 0.000 0.957 5 K CB 0.964 33.477 32.500 0.022 0.000 0.939 5 K HN 0.499 nan 8.250 nan 0.000 0.482 6 K N 2.027 122.434 120.400 0.011 0.000 2.034 6 K HA -0.228 4.092 4.320 -0.001 0.000 0.214 6 K C 1.826 178.423 176.600 -0.004 0.000 1.051 6 K CA 1.900 58.189 56.287 0.003 0.000 0.931 6 K CB -0.227 32.274 32.500 0.002 0.000 0.715 6 K HN 0.589 nan 8.250 nan 0.000 0.446 7 R N 0.265 120.762 120.500 -0.004 0.000 2.249 7 R HA -0.070 4.270 4.340 -0.001 0.000 0.230 7 R C 0.664 176.952 176.300 -0.019 0.000 1.121 7 R CA 1.727 57.822 56.100 -0.009 0.000 0.997 7 R CB -0.615 29.682 30.300 -0.005 0.000 0.867 7 R HN 0.207 nan 8.270 nan 0.000 0.465 8 N N 0.161 118.848 118.700 -0.022 0.000 2.276 8 N HA 0.092 4.832 4.740 -0.001 0.000 0.212 8 N C -0.668 174.797 175.510 -0.074 0.000 1.127 8 N CA -0.079 52.946 53.050 -0.043 0.000 0.834 8 N CB 0.568 39.035 38.487 -0.035 0.000 1.014 8 N HN 0.109 nan 8.380 nan 0.000 0.491 9 R N 0.621 121.088 120.500 -0.055 0.000 2.437 9 R HA 0.346 4.686 4.340 -0.001 0.000 0.310 9 R C -0.768 175.498 176.300 -0.056 0.000 0.955 9 R CA -0.656 55.406 56.100 -0.062 0.000 0.851 9 R CB 1.798 32.083 30.300 -0.024 0.000 1.161 9 R HN 0.048 nan 8.270 nan 0.000 0.446 10 L N 4.285 125.447 121.223 -0.101 0.000 2.407 10 L HA 0.097 4.436 4.340 -0.001 0.000 0.282 10 L C 1.309 178.204 176.870 0.042 0.000 1.110 10 L CA 0.282 55.051 54.840 -0.118 0.000 0.863 10 L CB 0.633 42.475 42.059 -0.361 0.000 1.207 10 L HN 0.674 nan 8.230 nan 0.000 0.454 11 K N 2.684 123.138 120.400 0.090 0.000 2.035 11 K HA 0.073 4.393 4.320 -0.001 0.000 0.213 11 K C 0.434 177.183 176.600 0.248 0.000 1.027 11 K CA 0.236 56.614 56.287 0.151 0.000 0.950 11 K CB 0.412 32.956 32.500 0.072 0.000 0.790 11 K HN 0.259 nan 8.250 nan 0.000 0.448 12 K N 1.967 122.466 120.400 0.164 0.000 2.237 12 K HA -0.007 4.313 4.320 -0.001 0.000 0.270 12 K C 0.646 177.375 176.600 0.215 0.000 1.015 12 K CA 0.170 56.538 56.287 0.136 0.000 0.949 12 K CB 0.621 33.160 32.500 0.065 0.000 0.976 12 K HN 0.366 nan 8.250 nan 0.000 0.472 13 N N 1.921 120.662 118.700 0.068 0.000 2.133 13 N HA -0.290 4.450 4.740 -0.001 0.000 0.193 13 N C 1.317 176.926 175.510 0.165 0.000 1.012 13 N CA 1.671 54.752 53.050 0.051 0.000 0.871 13 N CB 0.216 38.674 38.487 -0.047 0.000 1.011 13 N HN 0.631 nan 8.380 nan 0.000 0.435 14 E N 0.504 120.774 120.200 0.115 0.000 2.070 14 E HA -0.215 4.135 4.350 -0.001 0.000 0.197 14 E C 1.200 177.863 176.600 0.104 0.000 1.004 14 E CA 1.519 57.976 56.400 0.096 0.000 0.805 14 E CB -0.042 29.693 29.700 0.059 0.000 0.744 14 E HN 0.412 nan 8.360 nan 0.000 0.451 15 D N -0.434 120.030 120.400 0.106 0.000 2.149 15 D HA -0.173 4.467 4.640 -0.001 0.000 0.198 15 D C 1.843 178.115 176.300 -0.047 0.000 0.990 15 D CA 1.015 55.028 54.000 0.020 0.000 0.839 15 D CB -0.294 40.496 40.800 -0.016 0.000 0.948 15 D HN 0.233 nan 8.370 nan 0.000 0.460 16 F N 1.592 121.454 119.950 -0.147 0.000 2.051 16 F HA -0.149 4.378 4.527 -0.001 0.000 0.296 16 F C 2.717 178.308 175.800 -0.347 0.000 1.122 16 F CA 0.900 58.696 58.000 -0.341 0.000 1.201 16 F CB -0.533 38.349 39.000 -0.196 0.000 0.978 16 F HN -0.179 nan 8.300 nan 0.000 0.472 17 Q N 0.819 120.751 119.800 0.220 0.000 2.152 17 Q HA -0.221 4.118 4.340 -0.001 0.000 0.206 17 Q C 2.051 178.151 176.000 0.166 0.000 0.985 17 Q CA 1.536 57.501 55.803 0.271 0.000 0.863 17 Q CB -0.595 28.265 28.738 0.203 0.000 0.904 17 Q HN 0.485 nan 8.270 nan 0.000 0.422 18 K N -0.173 120.284 120.400 0.095 0.000 2.026 18 K HA -0.087 4.232 4.320 -0.001 0.000 0.208 18 K C 2.227 178.890 176.600 0.105 0.000 1.048 18 K CA 1.452 57.815 56.287 0.126 0.000 0.929 18 K CB -0.150 32.369 32.500 0.033 0.000 0.713 18 K HN 0.013 nan 8.250 nan 0.000 0.439 19 V N 1.097 120.953 119.914 -0.096 0.000 2.295 19 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 19 V C 2.094 178.137 176.094 -0.085 0.000 1.049 19 V CA 1.675 63.884 62.300 -0.152 0.000 1.024 19 V CB -0.654 30.947 31.823 -0.370 0.000 0.648 19 V HN 0.100 nan 8.190 nan 0.000 0.447 20 F N 1.088 120.933 119.950 -0.174 0.000 2.043 20 F HA -0.181 4.346 4.527 -0.000 0.000 0.297 20 F C 2.425 178.184 175.800 -0.068 0.000 1.121 20 F CA 1.669 59.456 58.000 -0.355 0.000 1.199 20 F CB -0.983 37.832 39.000 -0.308 0.000 0.968 20 F HN 0.087 nan 8.300 nan 0.000 0.478 21 K N -1.000 119.476 120.400 0.126 0.000 2.057 21 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 21 K C 1.551 177.956 176.600 -0.324 0.000 1.049 21 K CA 2.050 58.247 56.287 -0.150 0.000 0.931 21 K CB -0.408 31.905 32.500 -0.312 0.000 0.714 21 K HN 0.418 nan 8.250 nan 0.000 0.440 22 H N -1.082 118.048 119.070 0.100 0.000 2.874 22 H HA 0.205 4.760 4.556 -0.000 0.000 0.264 22 H C 0.951 176.325 175.328 0.075 0.000 1.007 22 H CA 0.026 56.118 56.048 0.073 0.000 1.207 22 H CB 0.385 30.168 29.762 0.036 0.000 1.487 22 H HN 0.148 nan 8.280 nan 0.000 0.505 23 G N 0.320 109.245 108.800 0.208 0.000 2.653 23 G HA2 0.299 4.259 3.960 -0.001 0.000 0.265 23 G HA3 0.299 4.259 3.960 -0.001 0.000 0.265 23 G C -0.080 174.908 174.900 0.148 0.000 1.237 23 G CA -0.342 44.855 45.100 0.162 0.000 0.946 23 G HN 0.196 nan 8.290 nan 0.000 0.522 24 T N -0.380 114.206 114.554 0.053 0.000 2.943 24 T HA 0.642 4.991 4.350 -0.001 0.000 0.284 24 T C -0.169 174.424 174.700 -0.179 0.000 1.015 24 T CA -0.268 61.809 62.100 -0.038 0.000 1.042 24 T CB 1.553 70.392 68.868 -0.048 0.000 1.055 24 T HN 0.435 nan 8.240 nan 0.000 0.500 25 S N 0.673 116.215 115.700 -0.264 0.000 2.546 25 S HA 0.770 5.239 4.470 -0.001 0.000 0.274 25 S C -0.877 173.590 174.600 -0.221 0.000 1.121 25 S CA -0.847 57.104 58.200 -0.415 0.000 0.887 25 S CB 1.688 64.417 63.200 -0.784 0.000 1.094 25 S HN 0.747 nan 8.310 nan 0.000 0.474 26 V N -0.775 119.033 119.914 -0.177 0.000 2.925 26 V HA 1.065 5.185 4.120 -0.001 0.000 0.311 26 V C -0.483 175.565 176.094 -0.075 0.000 1.104 26 V CA -0.979 61.256 62.300 -0.108 0.000 0.954 26 V CB 1.192 32.959 31.823 -0.093 0.000 1.022 26 V HN 1.112 nan 8.190 nan 0.000 0.427 27 A N 2.317 125.110 122.820 -0.045 0.000 2.469 27 A HA 0.951 5.270 4.320 -0.001 0.000 0.299 27 A C -0.886 176.718 177.584 0.033 0.000 1.098 27 A CA -0.667 51.377 52.037 0.012 0.000 0.737 27 A CB 2.104 21.113 19.000 0.016 0.000 1.312 27 A HN 0.857 nan 8.150 nan 0.000 0.414 28 N N -0.955 117.792 118.700 0.079 0.000 2.701 28 N HA 0.408 5.147 4.740 -0.001 0.000 0.290 28 N C 0.723 176.263 175.510 0.050 0.000 1.338 28 N CA -0.706 52.409 53.050 0.109 0.000 0.799 28 N CB 1.872 40.464 38.487 0.174 0.000 1.491 28 N HN 0.669 nan 8.380 nan 0.000 0.540 29 R N 0.125 120.641 120.500 0.026 0.000 2.148 29 R HA -0.021 4.318 4.340 -0.001 0.000 0.223 29 R C 0.632 176.874 176.300 -0.097 0.000 1.088 29 R CA 1.757 57.842 56.100 -0.025 0.000 0.985 29 R CB 0.275 30.558 30.300 -0.029 0.000 0.880 29 R HN 0.471 nan 8.270 nan 0.000 0.451 30 Q N -1.609 118.096 119.800 -0.158 0.000 2.390 30 Q HA 0.209 4.549 4.340 -0.001 0.000 0.216 30 Q C -0.503 175.117 176.000 -0.632 0.000 0.916 30 Q CA 0.726 56.246 55.803 -0.471 0.000 0.911 30 Q CB 0.599 28.926 28.738 -0.685 0.000 1.035 30 Q HN 0.060 nan 8.270 nan 0.000 0.541 31 F N -1.275 118.691 119.950 0.027 0.000 2.613 31 F HA 0.584 5.110 4.527 -0.000 0.000 0.314 31 F C -0.863 174.967 175.800 0.050 0.000 1.075 31 F CA -1.508 56.517 58.000 0.042 0.000 0.945 31 F CB 1.627 40.641 39.000 0.024 0.000 1.310 31 F HN -0.450 nan 8.300 nan 0.000 0.467 32 V N 3.059 123.164 119.914 0.319 0.000 2.376 32 V HA 0.405 4.525 4.120 -0.001 0.000 0.287 32 V C -1.053 175.192 176.094 0.252 0.000 1.015 32 V CA -0.585 61.848 62.300 0.222 0.000 0.834 32 V CB 1.557 33.525 31.823 0.242 0.000 1.001 32 V HN 0.550 nan 8.190 nan 0.000 0.428 33 L N 6.346 127.659 121.223 0.151 0.000 2.264 33 L HA 0.550 4.889 4.340 -0.001 0.000 0.287 33 L C -1.047 175.897 176.870 0.124 0.000 1.039 33 L CA -0.012 54.934 54.840 0.177 0.000 0.829 33 L CB 0.484 42.629 42.059 0.143 0.000 1.211 33 L HN 0.547 nan 8.230 nan 0.000 0.427 34 Y N 3.029 123.389 120.300 0.101 0.000 2.341 34 Y HA 0.498 5.047 4.550 -0.001 0.000 0.340 34 Y C 0.521 176.380 175.900 -0.069 0.000 0.997 34 Y CA -0.163 57.955 58.100 0.029 0.000 1.149 34 Y CB 1.483 39.953 38.460 0.017 0.000 1.171 34 Y HN 0.668 nan 8.280 nan 0.000 0.494 35 T N 3.510 118.063 114.554 -0.002 0.000 2.815 35 T HA 0.434 4.784 4.350 -0.001 0.000 0.289 35 T C 0.058 174.669 174.700 -0.149 0.000 1.000 35 T CA -0.760 61.210 62.100 -0.217 0.000 0.958 35 T CB 0.863 69.498 68.868 -0.388 0.000 0.944 35 T HN 0.655 nan 8.240 nan 0.000 0.442 36 L N 1.808 122.935 121.223 -0.160 0.000 2.467 36 L HA 0.526 4.865 4.340 -0.001 0.000 0.193 36 L C -0.265 176.530 176.870 -0.124 0.000 1.324 36 L CA 0.181 54.964 54.840 -0.094 0.000 2.976 36 L CB 0.240 42.245 42.059 -0.090 0.000 2.863 36 L HN 0.797 nan 8.230 nan 0.000 1.094 37 D N -0.588 119.743 120.400 -0.115 0.000 2.234 37 D HA 0.114 4.754 4.640 -0.001 0.000 0.164 37 D C -1.809 174.445 176.300 -0.077 0.000 1.026 37 D CA -0.356 53.583 54.000 -0.100 0.000 0.924 37 D CB 0.731 41.487 40.800 -0.074 0.000 3.628 37 D HN 0.232 nan 8.370 nan 0.000 0.486 38 Q N 4.154 123.912 119.800 -0.070 0.000 2.337 38 Q HA 0.328 4.668 4.340 -0.001 0.000 0.264 38 Q C -1.958 174.018 176.000 -0.041 0.000 1.007 38 Q CA -1.517 54.254 55.803 -0.055 0.000 0.727 38 Q CB 2.656 31.361 28.738 -0.055 0.000 1.256 38 Q HN 0.293 nan 8.270 nan 0.000 0.467 39 P HA -0.130 nan 4.420 nan 0.000 0.229 39 P C 0.245 177.531 177.300 -0.022 0.000 1.160 39 P CA 0.886 63.969 63.100 -0.027 0.000 0.777 39 P CB 0.470 32.155 31.700 -0.025 0.000 0.814 40 E N -1.113 119.072 120.200 -0.025 0.000 2.465 40 E HA 0.111 4.460 4.350 -0.001 0.000 0.191 40 E C 0.101 176.689 176.600 -0.020 0.000 1.053 40 E CA -0.288 56.099 56.400 -0.021 0.000 0.869 40 E CB -0.444 29.241 29.700 -0.024 0.000 0.977 40 E HN 0.063 nan 8.360 nan 0.000 0.483 41 N N 0.882 119.569 118.700 -0.021 0.000 2.392 41 N HA 0.119 4.859 4.740 -0.001 0.000 0.283 41 N C -0.489 175.015 175.510 -0.011 0.000 1.003 41 N CA -0.541 52.498 53.050 -0.018 0.000 0.892 41 N CB 1.545 40.017 38.487 -0.024 0.000 1.193 41 N HN -0.023 nan 8.380 nan 0.000 0.487 42 D N 0.748 121.144 120.400 -0.008 0.000 2.354 42 D HA 0.072 4.711 4.640 -0.001 0.000 0.209 42 D C -0.317 175.983 176.300 0.002 0.000 1.015 42 D CA 0.886 54.884 54.000 -0.003 0.000 0.867 42 D CB 0.918 41.716 40.800 -0.003 0.000 0.933 42 D HN 0.530 nan 8.370 nan 0.000 0.520 43 E N 0.467 120.667 120.200 0.001 0.000 2.383 43 E HA 0.283 4.633 4.350 -0.001 0.000 0.275 43 E C -0.395 176.212 176.600 0.011 0.000 0.918 43 E CA -0.713 55.692 56.400 0.007 0.000 0.764 43 E CB 3.023 32.724 29.700 0.002 0.000 1.252 43 E HN -0.026 nan 8.360 nan 0.000 0.449 44 L N 0.199 121.440 121.223 0.029 0.000 2.472 44 L HA 0.525 4.865 4.340 -0.001 0.000 0.260 44 L C -0.576 176.297 176.870 0.004 0.000 1.209 44 L CA -0.421 54.455 54.840 0.061 0.000 0.817 44 L CB 0.555 42.692 42.059 0.131 0.000 1.106 44 L HN 0.419 nan 8.230 nan 0.000 0.479 45 R N 2.385 122.892 120.500 0.013 0.000 2.686 45 R HA 0.692 5.032 4.340 -0.001 0.000 0.283 45 R C -1.512 174.702 176.300 -0.145 0.000 0.978 45 R CA -0.882 55.171 56.100 -0.079 0.000 0.897 45 R CB 2.368 32.617 30.300 -0.084 0.000 1.192 45 R HN 0.577 nan 8.270 nan 0.000 0.457 46 V N 1.055 120.803 119.914 -0.277 0.000 2.487 46 V HA 0.614 4.734 4.120 -0.001 0.000 0.298 46 V C 0.242 176.168 176.094 -0.280 0.000 1.028 46 V CA -0.780 61.268 62.300 -0.419 0.000 0.860 46 V CB 1.980 33.345 31.823 -0.763 0.000 0.991 46 V HN 0.958 nan 8.190 nan 0.000 0.427 47 G N 3.859 112.487 108.800 -0.287 0.000 2.461 47 G HA2 0.707 4.666 3.960 -0.001 0.000 0.323 47 G HA3 0.707 4.666 3.960 -0.001 0.000 0.323 47 G C -1.597 173.294 174.900 -0.015 0.000 1.229 47 G CA -0.522 44.418 45.100 -0.266 0.000 0.941 47 G HN 0.449 nan 8.290 nan 0.000 0.477 48 L N 1.128 122.468 121.223 0.195 0.000 2.333 48 L HA 0.645 4.985 4.340 -0.001 0.000 0.280 48 L C 0.253 177.299 176.870 0.294 0.000 1.004 48 L CA -0.491 54.475 54.840 0.210 0.000 0.820 48 L CB 2.260 44.402 42.059 0.139 0.000 1.247 48 L HN 0.466 nan 8.230 nan 0.000 0.416 49 S N 2.613 118.485 115.700 0.288 0.000 2.640 49 S HA 0.645 5.115 4.470 -0.001 0.000 0.320 49 S C -0.861 173.861 174.600 0.204 0.000 1.097 49 S CA -0.615 57.738 58.200 0.254 0.000 1.092 49 S CB 0.776 64.182 63.200 0.343 0.000 0.988 49 S HN 0.382 nan 8.310 nan 0.000 0.470 50 V N 3.934 123.937 119.914 0.149 0.000 2.328 50 V HA 0.537 4.657 4.120 -0.001 0.000 0.278 50 V C 1.396 177.546 176.094 0.092 0.000 1.021 50 V CA -0.171 62.208 62.300 0.131 0.000 0.838 50 V CB 0.453 32.346 31.823 0.117 0.000 0.999 50 V HN 0.906 nan 8.190 nan 0.000 0.447 51 S N 3.658 119.411 115.700 0.088 0.000 2.729 51 S HA -0.477 3.993 4.470 -0.001 0.000 0.344 51 S C 1.774 176.395 174.600 0.036 0.000 1.377 51 S CA 3.095 61.328 58.200 0.056 0.000 1.091 51 S CB -0.651 62.572 63.200 0.039 0.000 1.097 51 S HN 1.314 nan 8.310 nan 0.000 0.450 52 K N -1.714 118.707 120.400 0.035 0.000 3.547 52 K HA -0.170 4.149 4.320 -0.001 0.000 0.309 52 K C -0.348 176.261 176.600 0.015 0.000 1.324 52 K CA 1.550 57.851 56.287 0.023 0.000 0.988 52 K CB -0.892 31.617 32.500 0.016 0.000 1.261 52 K HN 0.392 nan 8.250 nan 0.000 0.444 53 K N 0.586 120.995 120.400 0.014 0.000 2.708 53 K HA 0.207 4.526 4.320 -0.001 0.000 0.219 53 K C 0.709 177.314 176.600 0.008 0.000 1.068 53 K CA 0.235 56.527 56.287 0.008 0.000 1.212 53 K CB 0.249 32.752 32.500 0.005 0.000 0.978 53 K HN 0.390 nan 8.250 nan 0.000 0.475 54 I N -1.176 119.402 120.570 0.013 0.000 4.160 54 I HA 0.021 4.191 4.170 -0.001 0.000 0.325 54 I C 1.480 177.606 176.117 0.015 0.000 1.455 54 I CA -0.161 61.147 61.300 0.014 0.000 1.142 54 I CB 0.617 38.629 38.000 0.020 0.000 1.262 54 I HN 0.229 nan 8.210 nan 0.000 0.483 55 G N 2.269 111.077 108.800 0.013 0.000 3.347 55 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.389 55 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.389 55 G C 0.650 175.559 174.900 0.015 0.000 2.156 55 G CA 1.033 46.140 45.100 0.012 0.000 2.452 55 G HN 0.558 nan 8.290 nan 0.000 0.926 56 N N 2.106 120.816 118.700 0.016 0.000 2.417 56 N HA 0.248 4.988 4.740 -0.001 0.000 0.272 56 N C 1.591 177.115 175.510 0.023 0.000 1.304 56 N CA 0.308 53.368 53.050 0.018 0.000 0.906 56 N CB 0.804 39.302 38.487 0.018 0.000 1.135 56 N HN 0.500 nan 8.380 nan 0.000 0.483 57 A N 3.403 126.236 122.820 0.022 0.000 1.948 57 A HA -0.161 4.158 4.320 -0.001 0.000 0.220 57 A C 2.202 179.806 177.584 0.032 0.000 1.177 57 A CA 1.344 53.397 52.037 0.026 0.000 0.636 57 A CB -0.507 18.506 19.000 0.022 0.000 0.815 57 A HN 0.566 nan 8.150 nan 0.000 0.449 58 V N -0.290 119.642 119.914 0.030 0.000 2.392 58 V HA -0.256 3.863 4.120 -0.001 0.000 0.249 58 V C 2.349 178.467 176.094 0.040 0.000 1.059 58 V CA 2.441 64.761 62.300 0.034 0.000 1.051 58 V CB -0.414 31.426 31.823 0.028 0.000 0.658 58 V HN 0.585 nan 8.190 nan 0.000 0.455 59 M N -0.939 118.683 119.600 0.038 0.000 2.254 59 M HA -0.073 4.407 4.480 -0.001 0.000 0.265 59 M C 2.312 178.645 176.300 0.055 0.000 1.066 59 M CA 1.613 56.938 55.300 0.042 0.000 1.123 59 M CB -0.727 31.892 32.600 0.032 0.000 1.388 59 M HN 0.341 nan 8.290 nan 0.000 0.425 60 R N 0.199 120.731 120.500 0.053 0.000 2.062 60 R HA -0.080 4.259 4.340 -0.001 0.000 0.229 60 R C 2.019 178.364 176.300 0.075 0.000 1.128 60 R CA 1.549 57.688 56.100 0.065 0.000 0.960 60 R CB -0.517 29.816 30.300 0.054 0.000 0.855 60 R HN 0.534 nan 8.270 nan 0.000 0.432 61 N N 1.092 119.830 118.700 0.064 0.000 2.120 61 N HA -0.239 4.500 4.740 -0.001 0.000 0.188 61 N C 2.024 177.583 175.510 0.080 0.000 1.024 61 N CA 0.973 54.064 53.050 0.068 0.000 0.852 61 N CB 0.040 38.560 38.487 0.054 0.000 1.003 61 N HN 0.119 nan 8.380 nan 0.000 0.424 62 R N 0.431 120.977 120.500 0.077 0.000 2.082 62 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 62 R C 2.369 178.734 176.300 0.110 0.000 1.136 62 R CA 1.688 57.839 56.100 0.086 0.000 0.935 62 R CB -0.498 29.846 30.300 0.074 0.000 0.842 62 R HN 0.314 nan 8.270 nan 0.000 0.430 63 I N 1.596 122.235 120.570 0.115 0.000 2.335 63 I HA -0.264 3.906 4.170 -0.001 0.000 0.251 63 I C 1.699 177.916 176.117 0.167 0.000 1.129 63 I CA 1.699 63.091 61.300 0.153 0.000 1.402 63 I CB -0.088 38.006 38.000 0.156 0.000 1.069 63 I HN 0.187 nan 8.210 nan 0.000 0.424 64 K N -0.286 120.198 120.400 0.140 0.000 2.025 64 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 64 K C 2.344 179.022 176.600 0.131 0.000 1.049 64 K CA 1.202 57.568 56.287 0.132 0.000 0.933 64 K CB -0.278 32.288 32.500 0.111 0.000 0.714 64 K HN 0.287 nan 8.250 nan 0.000 0.438 65 R N 0.894 121.470 120.500 0.128 0.000 2.091 65 R HA -0.086 4.254 4.340 -0.001 0.000 0.238 65 R C 2.344 178.741 176.300 0.163 0.000 1.136 65 R CA 1.161 57.341 56.100 0.133 0.000 0.959 65 R CB -0.364 30.006 30.300 0.117 0.000 0.856 65 R HN 0.209 nan 8.270 nan 0.000 0.437 66 L N 0.213 121.546 121.223 0.184 0.000 2.093 66 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 66 L C 2.305 179.297 176.870 0.202 0.000 1.085 66 L CA 1.174 56.165 54.840 0.251 0.000 0.755 66 L CB -0.330 41.862 42.059 0.220 0.000 0.904 66 L HN 0.198 nan 8.230 nan 0.000 0.435 67 I N -0.924 119.733 120.570 0.145 0.000 2.333 67 I HA -0.208 3.961 4.170 -0.001 0.000 0.246 67 I C 2.749 179.004 176.117 0.231 0.000 1.106 67 I CA 0.910 62.274 61.300 0.106 0.000 1.411 67 I CB -0.336 37.695 38.000 0.051 0.000 1.082 67 I HN 0.144 nan 8.210 nan 0.000 0.420 68 R N 0.461 121.074 120.500 0.189 0.000 2.083 68 R HA -0.216 4.124 4.340 -0.001 0.000 0.237 68 R C 2.412 178.839 176.300 0.213 0.000 1.137 68 R CA 1.597 57.803 56.100 0.177 0.000 0.951 68 R CB -0.332 30.041 30.300 0.120 0.000 0.851 68 R HN 0.421 nan 8.270 nan 0.000 0.434 69 Q N -0.063 119.859 119.800 0.204 0.000 2.119 69 Q HA -0.110 4.230 4.340 -0.001 0.000 0.201 69 Q C 1.931 178.121 176.000 0.317 0.000 0.972 69 Q CA 1.443 57.363 55.803 0.196 0.000 0.847 69 Q CB 0.037 28.852 28.738 0.129 0.000 0.903 69 Q HN 0.359 nan 8.270 nan 0.000 0.433 70 A N -0.065 122.971 122.820 0.359 0.000 1.933 70 A HA -0.171 4.149 4.320 -0.001 0.000 0.218 70 A C 1.733 179.376 177.584 0.099 0.000 1.175 70 A CA 1.016 53.165 52.037 0.187 0.000 0.628 70 A CB -0.774 18.163 19.000 -0.106 0.000 0.814 70 A HN 0.421 nan 8.150 nan 0.000 0.444 71 F N -0.323 119.672 119.950 0.075 0.000 2.146 71 F HA -0.064 4.462 4.527 -0.001 0.000 0.298 71 F C 2.127 177.935 175.800 0.012 0.000 1.096 71 F CA 1.304 59.320 58.000 0.026 0.000 1.275 71 F CB -0.280 38.698 39.000 -0.036 0.000 1.008 71 F HN 0.116 nan 8.300 nan 0.000 0.480 72 L N -0.245 121.108 121.223 0.216 0.000 2.043 72 L HA -0.285 4.055 4.340 -0.001 0.000 0.212 72 L C 2.282 179.206 176.870 0.089 0.000 1.075 72 L CA 1.556 56.469 54.840 0.122 0.000 0.752 72 L CB -0.420 41.689 42.059 0.083 0.000 0.891 72 L HN 0.080 nan 8.230 nan 0.000 0.432 73 E N -0.464 119.799 120.200 0.106 0.000 2.204 73 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 73 E C 1.812 178.445 176.600 0.056 0.000 0.990 73 E CA 0.941 57.394 56.400 0.090 0.000 0.821 73 E CB 0.145 29.937 29.700 0.154 0.000 0.750 73 E HN 0.383 nan 8.360 nan 0.000 0.477 74 E N -0.662 119.557 120.200 0.031 0.000 2.473 74 E HA 0.015 4.365 4.350 -0.001 0.000 0.204 74 E C 1.380 177.958 176.600 -0.036 0.000 0.994 74 E CA -0.018 56.371 56.400 -0.018 0.000 0.945 74 E CB 0.177 29.811 29.700 -0.109 0.000 0.990 74 E HN 0.151 nan 8.360 nan 0.000 0.493 75 K N 1.450 121.860 120.400 0.017 0.000 2.259 75 K HA -0.224 4.095 4.320 -0.001 0.000 0.206 75 K C 1.501 178.105 176.600 0.006 0.000 1.044 75 K CA 1.434 57.737 56.287 0.027 0.000 0.931 75 K CB 0.284 32.814 32.500 0.050 0.000 0.726 75 K HN -0.046 nan 8.250 nan 0.000 0.467 76 E N -0.103 120.103 120.200 0.010 0.000 2.122 76 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 76 E C 1.775 178.386 176.600 0.019 0.000 0.977 76 E CA 0.692 57.099 56.400 0.013 0.000 0.820 76 E CB 0.078 29.785 29.700 0.012 0.000 0.770 76 E HN 0.268 nan 8.360 nan 0.000 0.462 77 R N 0.346 120.866 120.500 0.034 0.000 2.310 77 R HA 0.152 4.491 4.340 -0.001 0.000 0.202 77 R C 0.150 176.530 176.300 0.133 0.000 0.933 77 R CA -0.099 56.058 56.100 0.095 0.000 1.054 77 R CB -0.016 30.351 30.300 0.113 0.000 0.985 77 R HN 0.040 nan 8.270 nan 0.000 0.489 78 L N 1.377 122.585 121.223 -0.025 0.000 2.307 78 L HA 0.267 4.607 4.340 -0.001 0.000 0.282 78 L C 0.467 177.329 176.870 -0.015 0.000 1.051 78 L CA -0.587 54.166 54.840 -0.145 0.000 0.804 78 L CB 1.199 43.049 42.059 -0.349 0.000 1.197 78 L HN -0.189 nan 8.230 nan 0.000 0.431 79 K N 1.720 122.131 120.400 0.019 0.000 2.397 79 K HA 0.035 4.354 4.320 -0.001 0.000 0.265 79 K C -0.186 176.470 176.600 0.094 0.000 0.982 79 K CA 0.014 56.328 56.287 0.045 0.000 0.931 79 K CB 0.355 32.864 32.500 0.015 0.000 0.943 79 K HN 0.371 nan 8.250 nan 0.000 0.501 80 E N 2.395 122.625 120.200 0.051 0.000 2.110 80 E HA 0.044 4.393 4.350 -0.001 0.000 0.300 80 E C -0.633 175.983 176.600 0.027 0.000 1.278 80 E CA 0.154 56.587 56.400 0.055 0.000 1.365 80 E CB 0.073 29.787 29.700 0.023 0.000 1.283 80 E HN 0.252 nan 8.360 nan 0.000 0.490 81 K N 0.159 120.581 120.400 0.036 0.000 2.502 81 K HA 0.437 4.757 4.320 -0.001 0.000 0.256 81 K C -0.516 176.029 176.600 -0.092 0.000 1.053 81 K CA -1.027 55.192 56.287 -0.113 0.000 1.002 81 K CB 0.728 33.040 32.500 -0.314 0.000 1.384 81 K HN -0.008 nan 8.250 nan 0.000 0.537 82 D N 0.364 120.634 120.400 -0.216 0.000 2.256 82 D HA 0.316 4.956 4.640 -0.001 0.000 0.240 82 D C -1.331 174.806 176.300 -0.272 0.000 1.062 82 D CA -0.157 53.745 54.000 -0.163 0.000 0.832 82 D CB 0.708 41.402 40.800 -0.176 0.000 1.135 82 D HN 0.203 nan 8.370 nan 0.000 0.484 83 Y N 1.560 121.752 120.300 -0.180 0.000 2.429 83 Y HA 0.532 5.082 4.550 -0.001 0.000 0.342 83 Y C -0.011 175.759 175.900 -0.215 0.000 1.004 83 Y CA -0.982 57.046 58.100 -0.120 0.000 1.075 83 Y CB 1.592 40.022 38.460 -0.050 0.000 1.214 83 Y HN 0.152 nan 8.280 nan 0.000 0.455 84 I N 4.834 125.429 120.570 0.042 0.000 2.478 84 I HA 0.326 4.496 4.170 -0.001 0.000 0.287 84 I C -0.916 175.307 176.117 0.177 0.000 1.042 84 I CA -0.780 60.494 61.300 -0.043 0.000 1.067 84 I CB 1.678 39.532 38.000 -0.243 0.000 1.233 84 I HN 0.531 nan 8.210 nan 0.000 0.431 85 I N 7.031 127.703 120.570 0.169 0.000 2.389 85 I HA 0.430 4.599 4.170 -0.001 0.000 0.288 85 I C -0.125 176.157 176.117 0.275 0.000 0.999 85 I CA -0.525 60.902 61.300 0.211 0.000 1.129 85 I CB 2.099 40.163 38.000 0.107 0.000 1.288 85 I HN 0.371 nan 8.210 nan 0.000 0.444 86 I N 5.502 126.277 120.570 0.342 0.000 2.339 86 I HA 0.382 4.552 4.170 -0.001 0.000 0.290 86 I C 0.509 176.852 176.117 0.376 0.000 0.994 86 I CA -0.379 61.122 61.300 0.336 0.000 1.191 86 I CB 1.785 39.985 38.000 0.333 0.000 1.343 86 I HN 0.595 nan 8.210 nan 0.000 0.458 87 A N 7.256 130.280 122.820 0.340 0.000 2.269 87 A HA 0.574 4.893 4.320 -0.001 0.000 0.302 87 A C 0.095 177.734 177.584 0.091 0.000 1.266 87 A CA -0.482 51.742 52.037 0.312 0.000 0.894 87 A CB 0.149 19.341 19.000 0.320 0.000 1.147 87 A HN 0.732 nan 8.150 nan 0.000 0.537 88 R N 1.662 122.137 120.500 -0.041 0.000 2.531 88 R HA 0.202 4.542 4.340 -0.001 0.000 0.273 88 R C 1.158 177.400 176.300 -0.096 0.000 1.070 88 R CA -0.757 55.307 56.100 -0.059 0.000 1.112 88 R CB 0.694 30.949 30.300 -0.076 0.000 1.049 88 R HN 0.710 nan 8.270 nan 0.000 0.508 89 K N 1.842 122.210 120.400 -0.053 0.000 2.071 89 K HA -0.171 4.149 4.320 -0.001 0.000 0.217 89 K C -0.930 175.624 176.600 -0.076 0.000 1.054 89 K CA 1.923 58.181 56.287 -0.048 0.000 0.937 89 K CB -0.972 31.510 32.500 -0.031 0.000 0.719 89 K HN 0.535 nan 8.250 nan 0.000 0.454 90 P HA -0.002 nan 4.420 nan 0.000 0.269 90 P C -0.066 177.129 177.300 -0.176 0.000 1.376 90 P CA 0.618 63.651 63.100 -0.113 0.000 0.775 90 P CB 0.005 31.644 31.700 -0.101 0.000 1.345 91 A N 0.028 122.718 122.820 -0.217 0.000 2.192 91 A HA 0.059 4.378 4.320 -0.001 0.000 0.208 91 A C 2.187 179.703 177.584 -0.114 0.000 1.220 91 A CA 0.677 52.534 52.037 -0.299 0.000 0.900 91 A CB -0.642 17.989 19.000 -0.614 0.000 0.937 91 A HN 0.257 nan 8.150 nan 0.000 0.487 92 S N 0.392 116.053 115.700 -0.066 0.000 2.407 92 S HA -0.261 4.208 4.470 -0.001 0.000 0.235 92 S C 1.251 175.853 174.600 0.003 0.000 1.036 92 S CA 1.717 59.910 58.200 -0.011 0.000 1.013 92 S CB -0.436 62.759 63.200 -0.008 0.000 0.820 92 S HN 0.655 nan 8.310 nan 0.000 0.476 93 Q N 0.583 120.376 119.800 -0.012 0.000 2.186 93 Q HA 0.461 4.801 4.340 -0.001 0.000 0.241 93 Q C -0.660 175.344 176.000 0.007 0.000 0.849 93 Q CA -0.260 55.544 55.803 0.002 0.000 1.053 93 Q CB 0.399 29.135 28.738 -0.004 0.000 1.146 93 Q HN 0.526 nan 8.270 nan 0.000 0.475 94 L N 0.974 122.205 121.223 0.014 0.000 2.399 94 L HA 0.364 4.703 4.340 -0.001 0.000 0.266 94 L C 0.824 177.728 176.870 0.056 0.000 1.114 94 L CA -0.441 54.416 54.840 0.027 0.000 0.804 94 L CB 0.995 43.074 42.059 0.034 0.000 1.146 94 L HN 0.122 nan 8.230 nan 0.000 0.451 95 T N -2.721 111.866 114.554 0.054 0.000 2.944 95 T HA 0.174 4.524 4.350 -0.001 0.000 0.284 95 T C 0.856 175.616 174.700 0.100 0.000 1.010 95 T CA -0.505 61.646 62.100 0.085 0.000 1.025 95 T CB 1.031 69.943 68.868 0.073 0.000 1.079 95 T HN 0.507 nan 8.240 nan 0.000 0.516 96 Y N 1.175 121.500 120.300 0.041 0.000 2.030 96 Y HA -0.277 4.273 4.550 -0.001 0.000 0.272 96 Y C 2.575 178.496 175.900 0.034 0.000 1.185 96 Y CA 2.704 60.828 58.100 0.039 0.000 1.120 96 Y CB -0.541 37.935 38.460 0.027 0.000 0.955 96 Y HN 0.949 nan 8.280 nan 0.000 0.495 97 E N 0.079 120.309 120.200 0.050 0.000 2.086 97 E HA -0.274 4.076 4.350 -0.001 0.000 0.200 97 E C 2.029 178.576 176.600 -0.087 0.000 1.012 97 E CA 2.281 58.669 56.400 -0.021 0.000 0.812 97 E CB -0.235 29.499 29.700 0.056 0.000 0.743 97 E HN 0.711 nan 8.360 nan 0.000 0.453 98 E N -0.968 119.208 120.200 -0.040 0.000 2.106 98 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 98 E C 2.117 178.702 176.600 -0.025 0.000 0.984 98 E CA 1.527 57.912 56.400 -0.026 0.000 0.806 98 E CB -0.065 29.635 29.700 -0.001 0.000 0.750 98 E HN 0.273 nan 8.360 nan 0.000 0.458 99 T N 1.114 115.641 114.554 -0.046 0.000 2.777 99 T HA -0.153 4.197 4.350 -0.001 0.000 0.266 99 T C 1.808 176.415 174.700 -0.155 0.000 1.040 99 T CA 1.102 63.208 62.100 0.009 0.000 1.141 99 T CB -0.079 68.781 68.868 -0.014 0.000 0.868 99 T HN 0.068 nan 8.240 nan 0.000 0.444 100 K N 0.785 120.984 120.400 -0.335 0.000 2.097 100 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 100 K C 2.125 178.618 176.600 -0.178 0.000 1.049 100 K CA 0.964 57.049 56.287 -0.336 0.000 0.933 100 K CB 0.097 32.336 32.500 -0.434 0.000 0.717 100 K HN 0.078 nan 8.250 nan 0.000 0.442 101 K N 0.137 120.469 120.400 -0.114 0.000 2.148 101 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 101 K C 2.170 178.752 176.600 -0.030 0.000 1.050 101 K CA 0.981 57.236 56.287 -0.054 0.000 0.942 101 K CB -0.418 32.057 32.500 -0.041 0.000 0.724 101 K HN 0.063 nan 8.250 nan 0.000 0.446 102 S N 0.823 116.515 115.700 -0.014 0.000 2.357 102 S HA -0.054 4.415 4.470 -0.001 0.000 0.221 102 S C 1.876 176.454 174.600 -0.037 0.000 1.031 102 S CA 0.401 58.646 58.200 0.075 0.000 0.982 102 S CB -0.034 63.318 63.200 0.254 0.000 0.853 102 S HN 0.047 nan 8.310 nan 0.000 0.458 103 L N 2.015 123.067 121.223 -0.286 0.000 2.042 103 L HA -0.012 4.328 4.340 -0.001 0.000 0.210 103 L C 2.463 178.836 176.870 -0.829 0.000 1.076 103 L CA 1.778 56.167 54.840 -0.751 0.000 0.749 103 L CB -1.400 40.084 42.059 -0.958 0.000 0.893 103 L HN 0.464 nan 8.230 nan 0.000 0.432 104 Q N -2.134 117.464 119.800 -0.338 0.000 2.500 104 Q HA -0.178 4.162 4.340 -0.001 0.000 0.213 104 Q C 1.889 177.957 176.000 0.113 0.000 0.974 104 Q CA 0.653 56.467 55.803 0.020 0.000 0.918 104 Q CB -0.156 28.675 28.738 0.154 0.000 0.980 104 Q HN 0.644 nan 8.270 nan 0.000 0.505 105 H N 0.603 119.629 119.070 -0.073 0.000 2.317 105 H HA -0.020 4.536 4.556 -0.000 0.000 0.304 105 H C 1.895 177.217 175.328 -0.010 0.000 1.067 105 H CA 0.821 56.862 56.048 -0.012 0.000 1.352 105 H CB 0.230 29.983 29.762 -0.015 0.000 1.398 105 H HN 0.189 nan 8.280 nan 0.000 0.510 106 L N 0.038 121.163 121.223 -0.164 0.000 2.017 106 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 106 L C 2.570 179.420 176.870 -0.034 0.000 1.073 106 L CA 0.806 55.533 54.840 -0.188 0.000 0.745 106 L CB -0.637 41.317 42.059 -0.175 0.000 0.894 106 L HN 0.218 nan 8.230 nan 0.000 0.432 107 F N 0.545 120.424 119.950 -0.119 0.000 2.126 107 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 107 F C 2.814 178.507 175.800 -0.179 0.000 1.096 107 F CA 1.324 59.170 58.000 -0.257 0.000 1.255 107 F CB -0.870 37.804 39.000 -0.543 0.000 0.997 107 F HN 0.021 nan 8.300 nan 0.000 0.479 108 R N 0.141 120.772 120.500 0.219 0.000 2.115 108 R HA -0.126 4.213 4.340 -0.001 0.000 0.226 108 R C 2.192 178.554 176.300 0.102 0.000 1.100 108 R CA 0.952 57.197 56.100 0.242 0.000 0.980 108 R CB -0.026 30.431 30.300 0.262 0.000 0.875 108 R HN -0.006 nan 8.270 nan 0.000 0.445 109 K N -0.081 120.326 120.400 0.013 0.000 1.973 109 K HA 0.024 4.344 4.320 -0.001 0.000 0.210 109 K C 1.375 177.968 176.600 -0.012 0.000 1.045 109 K CA 1.760 58.020 56.287 -0.045 0.000 0.937 109 K CB -0.360 32.044 32.500 -0.161 0.000 0.721 109 K HN -0.042 nan 8.250 nan 0.000 0.438 110 S N 0.792 116.490 115.700 -0.004 0.000 2.859 110 S HA 0.050 4.520 4.470 -0.001 0.000 0.245 110 S C -0.685 173.918 174.600 0.004 0.000 1.008 110 S CA 0.507 58.705 58.200 -0.002 0.000 1.089 110 S CB -1.001 62.200 63.200 0.002 0.000 0.798 110 S HN 0.422 nan 8.310 nan 0.000 0.477 111 S N 0.513 116.227 115.700 0.024 0.000 3.368 111 S HA -0.211 4.259 4.470 -0.001 0.000 0.381 111 S C 0.416 175.015 174.600 -0.002 0.000 0.975 111 S CA 0.499 58.723 58.200 0.039 0.000 1.199 111 S CB -2.012 61.211 63.200 0.038 0.000 0.902 111 S HN 0.638 nan 8.310 nan 0.000 0.472 112 L N -0.580 120.588 121.223 -0.092 0.000 2.779 112 L HA 0.316 4.656 4.340 -0.001 0.000 0.239 112 L C -0.083 176.625 176.870 -0.270 0.000 1.245 112 L CA 0.157 54.903 54.840 -0.156 0.000 1.064 112 L CB -0.338 41.661 42.059 -0.100 0.000 1.350 112 L HN 0.321 nan 8.230 nan 0.000 0.455 113 Y N 0.362 120.649 120.300 -0.022 0.000 2.328 113 Y HA 0.386 4.935 4.550 -0.001 0.000 0.337 113 Y C 0.661 176.547 175.900 -0.024 0.000 0.966 113 Y CA -1.520 56.556 58.100 -0.040 0.000 1.136 113 Y CB 1.003 39.451 38.460 -0.020 0.000 1.170 113 Y HN 0.065 nan 8.280 nan 0.000 0.470 114 K N 0.000 120.500 120.400 0.166 0.000 2.780 114 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 114 K CA 0.000 56.337 56.287 0.083 0.000 0.838 114 K CB 0.000 32.533 32.500 0.055 0.000 1.064 114 K HN 0.000 nan 8.250 nan 0.000 0.543