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 2wrr_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 E N 3.333 123.501 120.200 -0.055 0.000 2.357 2 E HA 0.877 5.227 4.350 -0.000 0.000 0.264 2 E C -1.817 174.686 176.600 -0.162 0.000 1.164 2 E CA -1.281 55.056 56.400 -0.106 0.000 0.893 2 E CB 1.516 31.158 29.700 -0.098 0.000 1.619 2 E HN 0.863 nan 8.360 nan 0.000 0.464 3 A N 0.998 123.724 122.820 -0.157 0.000 2.442 3 A HA 0.498 4.818 4.320 -0.000 0.000 0.284 3 A C -0.902 176.609 177.584 -0.123 0.000 1.058 3 A CA -0.706 51.229 52.037 -0.169 0.000 0.738 3 A CB 1.474 20.400 19.000 -0.124 0.000 1.242 3 A HN 0.521 nan 8.150 nan 0.000 0.421 4 K N 1.911 122.234 120.400 -0.128 0.000 2.090 4 K HA 0.780 5.100 4.320 -0.000 0.000 0.250 4 K C 0.402 176.965 176.600 -0.061 0.000 1.004 4 K CA 0.388 56.631 56.287 -0.074 0.000 0.919 4 K CB 1.337 33.796 32.500 -0.069 0.000 1.045 4 K HN 0.854 nan 8.250 nan 0.000 0.471 5 A N 2.651 125.446 122.820 -0.041 0.000 2.597 5 A HA 0.618 4.938 4.320 -0.000 0.000 0.191 5 A C -0.512 177.046 177.584 -0.044 0.000 1.336 5 A CA -0.223 51.791 52.037 -0.039 0.000 1.516 5 A CB -0.156 18.826 19.000 -0.029 0.000 1.849 5 A HN 0.822 nan 8.150 nan 0.000 0.640 6 I N -2.696 117.846 120.570 -0.047 0.000 8.673 6 I HA 0.185 4.355 4.170 -0.000 0.000 0.310 6 I C -0.603 175.483 176.117 -0.051 0.000 1.891 6 I CA 0.380 61.643 61.300 -0.062 0.000 2.022 6 I CB -0.595 37.359 38.000 -0.077 0.000 3.871 6 I HN 1.720 nan 8.210 nan 0.000 0.195 7 A N 3.266 126.056 122.820 -0.050 0.000 2.475 7 A HA 0.603 4.923 4.320 -0.000 0.000 0.300 7 A C -0.558 177.021 177.584 -0.009 0.000 1.089 7 A CA -0.693 51.318 52.037 -0.043 0.000 0.948 7 A CB 0.777 19.745 19.000 -0.053 0.000 1.508 7 A HN 0.609 nan 8.150 nan 0.000 0.385 8 R N 0.518 121.027 120.500 0.015 0.000 2.637 8 R HA 0.462 4.802 4.340 -0.000 0.000 0.269 8 R C -0.637 175.818 176.300 0.258 0.000 1.089 8 R CA -0.408 55.792 56.100 0.166 0.000 1.177 8 R CB 0.150 30.487 30.300 0.062 0.000 1.091 8 R HN 0.650 nan 8.270 nan 0.000 0.540 9 Y N -0.376 119.993 120.300 0.115 0.000 2.970 9 Y HA -0.202 4.348 4.550 -0.000 0.000 0.164 9 Y C 0.821 176.656 175.900 -0.108 0.000 1.661 9 Y CA -0.032 58.063 58.100 -0.008 0.000 0.895 9 Y CB -1.783 36.681 38.460 0.007 0.000 1.437 9 Y HN 0.438 nan 8.280 nan 0.000 0.371 10 V N 0.262 120.135 119.914 -0.069 0.000 2.725 10 V HA -0.003 4.117 4.120 -0.000 0.000 0.247 10 V C 1.640 177.593 176.094 -0.235 0.000 1.058 10 V CA 1.196 63.324 62.300 -0.287 0.000 1.080 10 V CB -0.104 31.469 31.823 -0.417 0.000 0.713 10 V HN 0.693 nan 8.190 nan 0.000 0.465 11 R N 0.447 120.862 120.500 -0.143 0.000 3.096 11 R HA -0.121 4.219 4.340 -0.000 0.000 0.261 11 R C -0.983 175.292 176.300 -0.041 0.000 0.988 11 R CA 0.539 56.589 56.100 -0.084 0.000 0.661 11 R CB -1.441 28.841 30.300 -0.030 0.000 1.274 11 R HN 0.557 nan 8.270 nan 0.000 0.416 12 I N 0.505 121.040 120.570 -0.057 0.000 2.735 12 I HA 0.089 4.259 4.170 -0.000 0.000 0.287 12 I C -0.104 175.998 176.117 -0.024 0.000 1.452 12 I CA -0.231 61.068 61.300 -0.001 0.000 1.061 12 I CB 1.890 39.937 38.000 0.079 0.000 1.383 12 I HN 0.359 nan 8.210 nan 0.000 0.425 13 S N 8.272 123.964 115.700 -0.014 0.000 2.953 13 S HA 0.013 4.483 4.470 -0.000 0.000 0.348 13 S C -1.766 172.823 174.600 -0.018 0.000 1.215 13 S CA 0.063 58.250 58.200 -0.020 0.000 1.019 13 S CB 0.590 63.787 63.200 -0.005 0.000 0.726 13 S HN 0.571 nan 8.310 nan 0.000 0.503 14 P HA -0.178 nan 4.420 nan 0.000 0.213 14 P C 1.621 178.921 177.300 0.001 0.000 1.176 14 P CA 1.601 64.686 63.100 -0.026 0.000 0.919 14 P CB -0.014 31.666 31.700 -0.032 0.000 0.791 15 R N 0.033 120.535 120.500 0.004 0.000 2.189 15 R HA -0.256 4.084 4.340 -0.000 0.000 0.252 15 R C 2.221 178.534 176.300 0.023 0.000 1.134 15 R CA 2.133 58.242 56.100 0.014 0.000 0.954 15 R CB -0.932 29.375 30.300 0.011 0.000 0.890 15 R HN 0.314 nan 8.270 nan 0.000 0.443 16 K N 0.201 120.616 120.400 0.024 0.000 2.032 16 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 16 K C 2.230 178.861 176.600 0.051 0.000 1.048 16 K CA 2.004 58.313 56.287 0.037 0.000 0.927 16 K CB -0.238 32.288 32.500 0.042 0.000 0.712 16 K HN 0.099 nan 8.250 nan 0.000 0.441 17 V N 0.895 120.838 119.914 0.049 0.000 2.255 17 V HA -0.165 3.955 4.120 -0.000 0.000 0.243 17 V C 2.137 178.262 176.094 0.051 0.000 1.038 17 V CA 1.373 63.709 62.300 0.061 0.000 1.008 17 V CB -0.649 31.198 31.823 0.040 0.000 0.645 17 V HN 0.283 nan 8.190 nan 0.000 0.449 18 R N -0.401 120.122 120.500 0.038 0.000 2.447 18 R HA -0.125 4.215 4.340 -0.000 0.000 0.215 18 R C 1.690 178.018 176.300 0.046 0.000 1.130 18 R CA 0.747 56.873 56.100 0.043 0.000 1.075 18 R CB -0.189 30.133 30.300 0.037 0.000 0.824 18 R HN 0.407 nan 8.270 nan 0.000 0.484 19 L N -0.933 120.318 121.223 0.046 0.000 2.262 19 L HA -0.045 4.295 4.340 -0.000 0.000 0.197 19 L C 2.072 178.971 176.870 0.048 0.000 1.073 19 L CA 0.921 55.787 54.840 0.043 0.000 0.800 19 L CB -0.077 42.006 42.059 0.039 0.000 0.987 19 L HN 0.045 nan 8.230 nan 0.000 0.470 20 V N -3.686 116.260 119.914 0.054 0.000 3.305 20 V HA -0.035 4.085 4.120 -0.000 0.000 0.269 20 V C 1.856 177.985 176.094 0.059 0.000 1.157 20 V CA 1.030 63.364 62.300 0.056 0.000 1.157 20 V CB -0.701 31.160 31.823 0.063 0.000 0.772 20 V HN 0.173 nan 8.190 nan 0.000 0.498 21 V N 0.936 120.886 119.914 0.060 0.000 2.649 21 V HA -0.010 4.110 4.120 -0.000 0.000 0.248 21 V C 1.752 177.885 176.094 0.065 0.000 1.054 21 V CA 1.815 64.153 62.300 0.065 0.000 1.073 21 V CB -0.402 31.461 31.823 0.067 0.000 0.699 21 V HN 0.531 nan 8.190 nan 0.000 0.463 22 D N -0.339 120.096 120.400 0.058 0.000 2.325 22 D HA 0.085 4.725 4.640 -0.000 0.000 0.234 22 D C 1.117 177.445 176.300 0.046 0.000 1.122 22 D CA 0.255 54.287 54.000 0.053 0.000 0.850 22 D CB 0.769 41.597 40.800 0.047 0.000 0.921 22 D HN 0.275 nan 8.370 nan 0.000 0.513 23 L N 0.139 121.391 121.223 0.048 0.000 2.731 23 L HA 0.305 4.645 4.340 -0.000 0.000 0.240 23 L C 1.083 177.981 176.870 0.047 0.000 1.120 23 L CA 0.333 55.200 54.840 0.044 0.000 0.913 23 L CB 0.331 42.417 42.059 0.045 0.000 1.213 23 L HN 0.059 nan 8.230 nan 0.000 0.515 24 I N -4.520 116.082 120.570 0.054 0.000 4.439 24 I HA 0.298 4.468 4.170 -0.000 0.000 0.331 24 I C 0.929 177.090 176.117 0.072 0.000 1.345 24 I CA -0.488 60.848 61.300 0.060 0.000 1.193 24 I CB -0.044 37.992 38.000 0.060 0.000 1.221 24 I HN -0.063 nan 8.210 nan 0.000 0.429 25 R N 2.959 123.502 120.500 0.071 0.000 2.498 25 R HA 0.278 4.618 4.340 -0.000 0.000 0.334 25 R C 0.776 177.125 176.300 0.082 0.000 1.106 25 R CA 1.265 57.414 56.100 0.082 0.000 0.995 25 R CB -0.542 29.802 30.300 0.074 0.000 0.989 25 R HN 0.681 nan 8.270 nan 0.000 0.455 26 G N 2.691 111.563 108.800 0.120 0.000 2.159 26 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.170 26 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.170 26 G C -0.192 174.740 174.900 0.054 0.000 1.007 26 G CA -0.300 44.866 45.100 0.110 0.000 0.672 26 G HN 0.546 nan 8.290 nan 0.000 0.507 27 K N 0.047 120.510 120.400 0.104 0.000 2.502 27 K HA 0.765 5.085 4.320 -0.000 0.000 0.256 27 K C 1.178 177.871 176.600 0.155 0.000 1.053 27 K CA -0.042 56.284 56.287 0.065 0.000 1.002 27 K CB 0.991 33.524 32.500 0.055 0.000 1.384 27 K HN 0.332 nan 8.250 nan 0.000 0.537 28 S N -0.313 115.456 115.700 0.115 0.000 2.666 28 S HA 0.124 4.594 4.470 -0.000 0.000 0.279 28 S C 1.020 175.694 174.600 0.123 0.000 1.149 28 S CA -0.531 57.765 58.200 0.160 0.000 1.020 28 S CB 0.405 63.667 63.200 0.104 0.000 1.127 28 S HN 0.554 nan 8.310 nan 0.000 0.537 29 L N 0.541 121.826 121.223 0.103 0.000 2.084 29 L HA 0.236 4.576 4.340 -0.000 0.000 0.202 29 L C 2.624 179.525 176.870 0.051 0.000 1.074 29 L CA 1.888 56.768 54.840 0.067 0.000 0.757 29 L CB -1.088 41.003 42.059 0.054 0.000 0.918 29 L HN 0.971 nan 8.230 nan 0.000 0.444 30 E N -0.444 119.787 120.200 0.051 0.000 2.118 30 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 30 E C 1.908 178.533 176.600 0.042 0.000 0.992 30 E CA 1.640 58.064 56.400 0.041 0.000 0.804 30 E CB -0.040 29.684 29.700 0.039 0.000 0.741 30 E HN 0.661 nan 8.360 nan 0.000 0.458 31 E N 0.235 120.463 120.200 0.047 0.000 2.031 31 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 31 E C 2.110 178.739 176.600 0.048 0.000 0.994 31 E CA 0.934 57.361 56.400 0.046 0.000 0.800 31 E CB -0.204 29.522 29.700 0.043 0.000 0.752 31 E HN 0.333 nan 8.360 nan 0.000 0.447 32 A N 1.959 124.809 122.820 0.049 0.000 1.841 32 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 32 A C 2.079 179.681 177.584 0.030 0.000 1.199 32 A CA 1.761 53.825 52.037 0.045 0.000 0.621 32 A CB -0.707 18.323 19.000 0.049 0.000 0.835 32 A HN 0.116 nan 8.150 nan 0.000 0.445 33 R N -0.435 120.078 120.500 0.021 0.000 2.226 33 R HA -0.181 4.159 4.340 -0.000 0.000 0.246 33 R C 1.722 178.017 176.300 -0.009 0.000 1.161 33 R CA 1.660 57.760 56.100 0.001 0.000 0.997 33 R CB -0.523 29.777 30.300 0.001 0.000 0.870 33 R HN 0.723 nan 8.270 nan 0.000 0.465 34 N N -0.422 118.290 118.700 0.019 0.000 2.439 34 N HA 0.035 4.775 4.740 -0.000 0.000 0.176 34 N C 1.485 177.038 175.510 0.071 0.000 1.029 34 N CA -0.103 52.972 53.050 0.040 0.000 0.886 34 N CB 0.289 38.822 38.487 0.077 0.000 1.057 34 N HN -0.028 nan 8.380 nan 0.000 0.437 35 I N 2.411 123.020 120.570 0.065 0.000 2.045 35 I HA -0.246 3.924 4.170 -0.000 0.000 0.233 35 I C 2.128 178.286 176.117 0.068 0.000 1.048 35 I CA 1.494 62.840 61.300 0.076 0.000 1.313 35 I CB -1.325 36.711 38.000 0.060 0.000 1.043 35 I HN 0.203 nan 8.210 nan 0.000 0.393 36 L N -0.546 120.701 121.223 0.041 0.000 2.642 36 L HA -0.054 4.286 4.340 -0.000 0.000 0.236 36 L C 2.463 179.331 176.870 -0.003 0.000 1.169 36 L CA 0.954 55.812 54.840 0.031 0.000 0.851 36 L CB -0.864 41.212 42.059 0.028 0.000 0.968 36 L HN 0.237 nan 8.230 nan 0.000 0.453 37 R N 0.110 120.580 120.500 -0.050 0.000 2.093 37 R HA -0.097 4.243 4.340 -0.000 0.000 0.224 37 R C 0.511 176.659 176.300 -0.254 0.000 1.101 37 R CA 1.012 57.000 56.100 -0.186 0.000 0.979 37 R CB -0.004 30.119 30.300 -0.295 0.000 0.877 37 R HN 0.402 nan 8.270 nan 0.000 0.441 38 Y N 0.318 120.629 120.300 0.018 0.000 2.781 38 Y HA 0.329 4.879 4.550 -0.000 0.000 0.326 38 Y C -0.817 175.093 175.900 0.017 0.000 1.019 38 Y CA -0.341 57.769 58.100 0.016 0.000 1.372 38 Y CB 1.212 39.680 38.460 0.013 0.000 1.260 38 Y HN -0.150 nan 8.280 nan 0.000 0.546 39 T N 0.242 114.875 114.554 0.132 0.000 2.934 39 T HA 0.125 4.475 4.350 -0.000 0.000 0.328 39 T C -0.492 174.251 174.700 0.070 0.000 1.068 39 T CA -0.792 61.364 62.100 0.095 0.000 1.018 39 T CB 0.194 69.107 68.868 0.075 0.000 1.009 39 T HN 0.136 nan 8.240 nan 0.000 0.471 40 N N 3.610 122.350 118.700 0.066 0.000 2.475 40 N HA 0.293 5.033 4.740 -0.000 0.000 0.267 40 N C -0.652 174.881 175.510 0.038 0.000 1.169 40 N CA 0.389 53.467 53.050 0.046 0.000 0.947 40 N CB 0.240 38.752 38.487 0.041 0.000 1.061 40 N HN 0.318 nan 8.380 nan 0.000 0.466 41 K N 2.135 122.554 120.400 0.031 0.000 2.738 41 K HA -0.008 4.312 4.320 -0.000 0.000 0.278 41 K C -0.759 175.858 176.600 0.028 0.000 1.069 41 K CA -0.503 55.803 56.287 0.033 0.000 0.942 41 K CB 0.508 33.036 32.500 0.047 0.000 1.381 41 K HN 0.655 nan 8.250 nan 0.000 0.399 42 R N 1.039 121.551 120.500 0.020 0.000 2.845 42 R HA 0.022 4.362 4.340 -0.000 0.000 0.220 42 R C 0.621 176.972 176.300 0.084 0.000 1.528 42 R CA 1.348 57.449 56.100 0.001 0.000 1.374 42 R CB -0.439 29.862 30.300 0.002 0.000 1.104 42 R HN 0.659 nan 8.270 nan 0.000 0.510 43 G N -1.828 107.034 108.800 0.103 0.000 2.801 43 G HA2 0.065 4.025 3.960 -0.000 0.000 0.213 43 G HA3 0.065 4.025 3.960 -0.000 0.000 0.213 43 G C 1.005 175.992 174.900 0.145 0.000 1.052 43 G CA 0.399 45.601 45.100 0.170 0.000 0.868 43 G HN 0.313 nan 8.290 nan 0.000 0.589 44 A N 0.937 123.814 122.820 0.095 0.000 1.835 44 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 44 A C 2.008 179.643 177.584 0.084 0.000 1.199 44 A CA 1.795 53.878 52.037 0.076 0.000 0.615 44 A CB -1.046 17.988 19.000 0.056 0.000 0.838 44 A HN 0.418 nan 8.150 nan 0.000 0.444 45 Y N -0.405 119.839 120.300 -0.094 0.000 2.030 45 Y HA -0.340 4.210 4.550 -0.000 0.000 0.272 45 Y C 2.075 177.925 175.900 -0.083 0.000 1.185 45 Y CA 2.554 60.554 58.100 -0.167 0.000 1.120 45 Y CB -0.654 37.590 38.460 -0.359 0.000 0.955 45 Y HN 0.280 nan 8.280 nan 0.000 0.495 46 F N -0.877 119.169 119.950 0.161 0.000 2.171 46 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 46 F C 2.468 178.254 175.800 -0.023 0.000 1.090 46 F CA 1.315 59.341 58.000 0.044 0.000 1.293 46 F CB -1.267 37.800 39.000 0.111 0.000 1.013 46 F HN -0.077 nan 8.300 nan 0.000 0.486 47 V N -0.390 119.636 119.914 0.186 0.000 2.720 47 V HA -0.251 3.869 4.120 -0.000 0.000 0.256 47 V C 2.404 178.521 176.094 0.040 0.000 1.082 47 V CA 1.547 63.905 62.300 0.097 0.000 1.101 47 V CB -1.222 30.650 31.823 0.081 0.000 0.693 47 V HN 0.339 nan 8.190 nan 0.000 0.479 48 A N -0.611 122.208 122.820 -0.001 0.000 1.903 48 A HA -0.070 4.250 4.320 -0.000 0.000 0.213 48 A C 2.143 179.687 177.584 -0.067 0.000 1.185 48 A CA 0.933 52.943 52.037 -0.045 0.000 0.628 48 A CB -0.286 18.665 19.000 -0.083 0.000 0.830 48 A HN 0.440 nan 8.150 nan 0.000 0.446 49 K N -0.579 119.757 120.400 -0.107 0.000 2.555 49 K HA 0.085 4.405 4.320 -0.000 0.000 0.193 49 K C 0.750 177.335 176.600 -0.025 0.000 1.032 49 K CA 0.585 56.814 56.287 -0.097 0.000 1.004 49 K CB 0.116 32.516 32.500 -0.167 0.000 0.804 49 K HN 0.265 nan 8.250 nan 0.000 0.496 50 V N 0.634 120.545 119.914 -0.005 0.000 3.252 50 V HA 0.134 4.254 4.120 -0.000 0.000 0.320 50 V C 0.582 176.672 176.094 -0.007 0.000 1.459 50 V CA -0.068 62.230 62.300 -0.004 0.000 1.095 50 V CB 0.299 32.124 31.823 0.003 0.000 0.997 50 V HN 0.266 nan 8.190 nan 0.000 0.469 51 L N -1.014 120.203 121.223 -0.011 0.000 2.435 51 L HA 0.310 4.650 4.340 -0.000 0.000 0.195 51 L C 2.201 179.062 176.870 -0.015 0.000 1.072 51 L CA 0.863 55.699 54.840 -0.007 0.000 0.833 51 L CB 0.344 42.401 42.059 -0.004 0.000 1.081 51 L HN 0.256 nan 8.230 nan 0.000 0.485 52 E N 0.039 120.225 120.200 -0.023 0.000 2.150 52 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 52 E C 1.863 178.450 176.600 -0.022 0.000 0.985 52 E CA 0.918 57.303 56.400 -0.023 0.000 0.814 52 E CB -0.090 29.591 29.700 -0.032 0.000 0.752 52 E HN 0.241 nan 8.360 nan 0.000 0.466 53 S N -1.193 114.493 115.700 -0.023 0.000 2.894 53 S HA 0.124 4.594 4.470 -0.000 0.000 0.231 53 S C 0.878 175.464 174.600 -0.023 0.000 0.971 53 S CA 0.623 58.810 58.200 -0.022 0.000 1.005 53 S CB -0.266 62.921 63.200 -0.022 0.000 0.799 53 S HN 0.282 nan 8.310 nan 0.000 0.527 54 A N -1.049 121.757 122.820 -0.023 0.000 2.664 54 A HA 0.742 5.062 4.320 -0.000 0.000 0.222 54 A C 1.537 179.104 177.584 -0.028 0.000 1.320 54 A CA 0.488 52.508 52.037 -0.028 0.000 1.029 54 A CB -0.360 18.623 19.000 -0.028 0.000 1.318 54 A HN 0.536 nan 8.150 nan 0.000 0.589 55 A N -0.081 122.728 122.820 -0.019 0.000 1.942 55 A HA 0.552 4.872 4.320 -0.000 0.000 0.209 55 A C 2.061 179.641 177.584 -0.006 0.000 1.214 55 A CA 1.276 53.305 52.037 -0.013 0.000 0.686 55 A CB -0.639 18.356 19.000 -0.008 0.000 0.871 55 A HN 1.096 nan 8.150 nan 0.000 0.460 56 A N -0.108 122.709 122.820 -0.005 0.000 2.239 56 A HA 0.031 4.351 4.320 -0.000 0.000 0.209 56 A C 1.116 178.706 177.584 0.009 0.000 1.171 56 A CA 0.862 52.900 52.037 0.002 0.000 0.768 56 A CB -0.699 18.300 19.000 -0.002 0.000 0.790 56 A HN 0.649 nan 8.150 nan 0.000 0.478 57 N N -0.923 117.779 118.700 0.003 0.000 2.234 57 N HA 0.357 5.097 4.740 -0.000 0.000 0.227 57 N C 0.387 175.899 175.510 0.004 0.000 1.151 57 N CA 0.505 53.560 53.050 0.008 0.000 0.865 57 N CB 0.660 39.137 38.487 -0.017 0.000 1.066 57 N HN 0.384 nan 8.380 nan 0.000 0.515 58 A N -0.216 122.612 122.820 0.014 0.000 2.630 58 A HA 0.386 4.706 4.320 -0.000 0.000 0.287 58 A C 0.552 178.158 177.584 0.036 0.000 1.040 58 A CA -0.103 51.943 52.037 0.015 0.000 0.971 58 A CB 0.433 19.418 19.000 -0.025 0.000 1.241 58 A HN 0.048 nan 8.150 nan 0.000 0.558 59 V N -0.931 119.008 119.914 0.043 0.000 5.482 59 V HA 0.053 4.173 4.120 -0.000 0.000 0.110 59 V C 2.099 178.210 176.094 0.029 0.000 0.967 59 V CA 0.490 62.807 62.300 0.028 0.000 1.266 59 V CB -0.591 31.241 31.823 0.014 0.000 2.022 59 V HN 0.493 nan 8.190 nan 0.000 0.536 60 N N 1.760 120.472 118.700 0.021 0.000 2.055 60 N HA -0.282 4.458 4.740 -0.000 0.000 0.200 60 N C 1.253 176.775 175.510 0.020 0.000 1.037 60 N CA 3.008 56.066 53.050 0.014 0.000 0.881 60 N CB -0.477 38.018 38.487 0.013 0.000 1.075 60 N HN 0.600 nan 8.380 nan 0.000 0.470 61 N N -1.067 117.670 118.700 0.062 0.000 2.309 61 N HA -0.087 4.653 4.740 -0.000 0.000 0.182 61 N C 0.298 175.893 175.510 0.142 0.000 1.018 61 N CA 1.173 54.297 53.050 0.124 0.000 0.876 61 N CB -0.056 38.551 38.487 0.200 0.000 0.972 61 N HN 0.502 nan 8.380 nan 0.000 0.434 62 H N -0.470 118.588 119.070 -0.020 0.000 3.109 62 H HA 0.072 4.628 4.556 -0.000 0.000 0.248 62 H C -1.216 174.098 175.328 -0.024 0.000 1.177 62 H CA -0.909 55.125 56.048 -0.023 0.000 0.977 62 H CB -0.161 29.585 29.762 -0.026 0.000 2.165 62 H HN 0.146 nan 8.280 nan 0.000 0.693 63 D N 1.212 121.633 120.400 0.035 0.000 7.839 63 D HA -0.258 4.382 4.640 -0.000 0.000 0.127 63 D C 0.269 176.578 176.300 0.016 0.000 1.013 63 D CA 0.786 54.793 54.000 0.012 0.000 0.897 63 D CB 0.035 40.827 40.800 -0.014 0.000 1.630 63 D HN 0.522 nan 8.370 nan 0.000 0.925 64 M N 1.120 120.727 119.600 0.012 0.000 2.540 64 M HA 0.102 4.582 4.480 -0.000 0.000 0.404 64 M C -0.284 176.008 176.300 -0.014 0.000 1.133 64 M CA -0.875 54.424 55.300 -0.002 0.000 0.900 64 M CB 0.686 33.284 32.600 -0.003 0.000 1.540 64 M HN 0.338 nan 8.290 nan 0.000 0.539 65 L N 2.165 123.384 121.223 -0.008 0.000 3.086 65 L HA -0.214 4.126 4.340 -0.000 0.000 0.560 65 L C 0.941 177.818 176.870 0.010 0.000 1.001 65 L CA 1.227 56.065 54.840 -0.003 0.000 1.293 65 L CB -0.465 41.580 42.059 -0.023 0.000 1.368 65 L HN 0.664 nan 8.230 nan 0.000 0.663 66 E N 2.341 122.554 120.200 0.022 0.000 2.097 66 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 66 E C 0.892 177.527 176.600 0.058 0.000 1.000 66 E CA 1.925 58.344 56.400 0.032 0.000 0.804 66 E CB 0.137 29.854 29.700 0.028 0.000 0.740 66 E HN 0.857 nan 8.360 nan 0.000 0.454 67 D N -0.495 119.952 120.400 0.078 0.000 2.371 67 D HA -0.092 4.548 4.640 -0.000 0.000 0.221 67 D C 1.603 178.022 176.300 0.199 0.000 0.986 67 D CA 0.595 54.670 54.000 0.125 0.000 0.899 67 D CB -0.019 40.864 40.800 0.138 0.000 0.902 67 D HN 0.243 nan 8.370 nan 0.000 0.530 68 R N -0.191 120.393 120.500 0.140 0.000 2.146 68 R HA 0.207 4.547 4.340 -0.000 0.000 0.206 68 R C 1.158 177.549 176.300 0.151 0.000 1.049 68 R CA -0.140 56.033 56.100 0.123 0.000 1.029 68 R CB 0.296 30.538 30.300 -0.098 0.000 0.949 68 R HN 0.067 nan 8.270 nan 0.000 0.471 69 L N 1.203 122.479 121.223 0.088 0.000 2.472 69 L HA 0.007 4.347 4.340 -0.000 0.000 0.273 69 L C -0.115 176.858 176.870 0.171 0.000 1.254 69 L CA 0.366 55.238 54.840 0.053 0.000 0.823 69 L CB -0.086 41.971 42.059 -0.003 0.000 1.096 69 L HN 0.175 nan 8.230 nan 0.000 0.521 70 Y N -2.210 118.106 120.300 0.026 0.000 2.810 70 Y HA 0.453 5.003 4.550 -0.000 0.000 0.355 70 Y C -1.305 174.608 175.900 0.021 0.000 1.211 70 Y CA -1.691 56.425 58.100 0.026 0.000 1.112 70 Y CB 0.429 38.907 38.460 0.030 0.000 1.383 70 Y HN 0.115 nan 8.280 nan 0.000 0.458 71 V N 1.764 121.781 119.914 0.172 0.000 2.353 71 V HA 0.340 4.460 4.120 -0.000 0.000 0.264 71 V C 0.621 176.767 176.094 0.087 0.000 1.049 71 V CA -0.693 61.622 62.300 0.025 0.000 0.896 71 V CB 0.699 32.576 31.823 0.091 0.000 1.025 71 V HN 0.863 nan 8.190 nan 0.000 0.475 72 K N 2.927 123.192 120.400 -0.224 0.000 2.633 72 K HA 0.345 4.665 4.320 -0.000 0.000 0.193 72 K C 0.651 177.308 176.600 0.095 0.000 1.033 72 K CA 0.863 57.150 56.287 -0.000 0.000 0.980 72 K CB 0.028 32.435 32.500 -0.156 0.000 0.800 72 K HN 1.008 nan 8.250 nan 0.000 0.493 73 A N -0.500 122.372 122.820 0.087 0.000 2.306 73 A HA 0.572 4.892 4.320 -0.000 0.000 0.289 73 A C -1.780 175.869 177.584 0.109 0.000 0.993 73 A CA -0.486 51.603 52.037 0.088 0.000 0.548 73 A CB -0.147 18.878 19.000 0.042 0.000 1.524 73 A HN 0.151 nan 8.150 nan 0.000 0.627 74 A N -0.947 121.969 122.820 0.160 0.000 2.472 74 A HA 0.687 5.007 4.320 -0.000 0.000 0.312 74 A C -1.352 176.401 177.584 0.282 0.000 1.023 74 A CA 0.287 52.443 52.037 0.198 0.000 0.938 74 A CB 0.022 19.090 19.000 0.113 0.000 1.176 74 A HN 2.546 nan 8.150 nan 0.000 0.366 75 Y N 0.331 120.645 120.300 0.023 0.000 2.401 75 Y HA 0.714 5.264 4.550 -0.000 0.000 0.330 75 Y C -0.913 175.007 175.900 0.033 0.000 1.071 75 Y CA -1.653 56.463 58.100 0.027 0.000 1.049 75 Y CB 0.785 39.259 38.460 0.024 0.000 1.239 75 Y HN 1.041 nan 8.280 nan 0.000 0.437 76 V N 4.428 124.329 119.914 -0.021 0.000 2.546 76 V HA 0.438 4.558 4.120 -0.000 0.000 0.284 76 V C -0.829 175.233 176.094 -0.054 0.000 1.050 76 V CA 0.119 62.372 62.300 -0.078 0.000 0.981 76 V CB 1.250 33.061 31.823 -0.020 0.000 0.990 76 V HN 0.943 nan 8.190 nan 0.000 0.474 77 D N 3.914 124.284 120.400 -0.051 0.000 2.498 77 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 77 D C -0.725 175.551 176.300 -0.041 0.000 1.070 77 D CA -0.302 53.712 54.000 0.024 0.000 0.842 77 D CB 2.272 43.127 40.800 0.090 0.000 1.361 77 D HN 0.798 nan 8.370 nan 0.000 0.484 78 E N 1.043 121.196 120.200 -0.080 0.000 2.301 78 E HA 0.549 4.899 4.350 -0.000 0.000 0.275 78 E C -0.018 176.420 176.600 -0.272 0.000 1.030 78 E CA -0.586 55.695 56.400 -0.199 0.000 0.852 78 E CB 1.145 30.780 29.700 -0.109 0.000 1.060 78 E HN 0.475 nan 8.360 nan 0.000 0.401 79 G N 3.085 111.619 108.800 -0.443 0.000 3.134 79 G HA2 0.377 4.337 3.960 -0.000 0.000 0.158 79 G HA3 0.377 4.337 3.960 -0.000 0.000 0.158 79 G C -2.225 172.555 174.900 -0.201 0.000 1.334 79 G CA -0.699 44.192 45.100 -0.347 0.000 1.001 79 G HN 0.639 nan 8.290 nan 0.000 0.600 80 P HA 0.459 nan 4.420 nan 0.000 0.292 80 P C -0.701 176.495 177.300 -0.175 0.000 1.326 80 P CA -0.024 62.975 63.100 -0.169 0.000 0.787 80 P CB 1.289 32.880 31.700 -0.182 0.000 0.903 81 A N 5.164 127.911 122.820 -0.121 0.000 2.451 81 A HA 0.240 4.560 4.320 -0.000 0.000 0.266 81 A C 0.301 177.835 177.584 -0.083 0.000 1.119 81 A CA -0.377 51.599 52.037 -0.101 0.000 0.786 81 A CB -0.448 18.508 19.000 -0.073 0.000 1.061 81 A HN 0.504 nan 8.150 nan 0.000 0.503 82 L N 3.370 124.543 121.223 -0.083 0.000 2.597 82 L HA 0.058 4.398 4.340 -0.000 0.000 0.271 82 L C 0.710 177.555 176.870 -0.043 0.000 1.157 82 L CA 1.098 55.902 54.840 -0.061 0.000 0.928 82 L CB -0.168 41.860 42.059 -0.052 0.000 1.216 82 L HN 0.558 nan 8.230 nan 0.000 0.481 83 K N 5.257 125.636 120.400 -0.036 0.000 2.276 83 K HA 0.470 4.790 4.320 -0.000 0.000 0.285 83 K C -0.223 176.366 176.600 -0.019 0.000 1.062 83 K CA -0.674 55.597 56.287 -0.026 0.000 0.918 83 K CB 0.957 33.442 32.500 -0.024 0.000 1.055 83 K HN 0.355 nan 8.250 nan 0.000 0.477 84 R N 1.342 121.832 120.500 -0.016 0.000 2.854 84 R HA 0.452 4.792 4.340 -0.000 0.000 0.271 84 R C -0.633 175.662 176.300 -0.009 0.000 0.994 84 R CA -1.043 55.050 56.100 -0.012 0.000 0.945 84 R CB 1.519 31.813 30.300 -0.010 0.000 1.194 84 R HN 0.261 nan 8.270 nan 0.000 0.476 85 V N 2.125 122.035 119.914 -0.007 0.000 2.567 85 V HA 0.386 4.506 4.120 -0.000 0.000 0.289 85 V C -0.253 175.838 176.094 -0.005 0.000 1.049 85 V CA -0.807 61.489 62.300 -0.006 0.000 0.969 85 V CB 1.423 33.243 31.823 -0.005 0.000 0.995 85 V HN 0.481 nan 8.190 nan 0.000 0.471 86 L N 7.411 128.631 121.223 -0.005 0.000 2.377 86 L HA 0.681 5.021 4.340 -0.000 0.000 0.270 86 L C -2.595 174.272 176.870 -0.003 0.000 0.991 86 L CA -1.760 53.078 54.840 -0.004 0.000 0.851 86 L CB 1.520 43.577 42.059 -0.004 0.000 1.218 86 L HN 0.399 nan 8.230 nan 0.000 0.420 87 P HA 0.419 nan 4.420 nan 0.000 0.270 87 P C -0.950 176.349 177.300 -0.002 0.000 1.227 87 P CA -0.231 62.867 63.100 -0.002 0.000 0.788 87 P CB 0.629 32.328 31.700 -0.002 0.000 0.926 88 R N -0.139 120.359 120.500 -0.002 0.000 2.829 88 R HA 0.709 5.049 4.340 -0.000 0.000 0.267 88 R C -1.245 175.054 176.300 -0.002 0.000 1.051 88 R CA -0.887 55.212 56.100 -0.002 0.000 0.927 88 R CB 0.233 30.532 30.300 -0.002 0.000 1.292 88 R HN 0.462 nan 8.270 nan 0.000 0.445 89 A N 1.192 124.011 122.820 -0.002 0.000 2.587 89 A HA 0.183 4.503 4.320 -0.000 0.000 0.233 89 A C -0.369 177.214 177.584 -0.001 0.000 1.049 89 A CA 0.874 52.910 52.037 -0.001 0.000 0.754 89 A CB -0.299 18.701 19.000 -0.001 0.000 0.977 89 A HN 0.716 nan 8.150 nan 0.000 0.509 90 R N 0.471 120.970 120.500 -0.001 0.000 3.322 90 R HA -0.173 4.167 4.340 -0.000 0.000 0.253 90 R C 0.911 177.210 176.300 -0.001 0.000 0.987 90 R CA 0.928 57.027 56.100 -0.001 0.000 0.666 90 R CB -2.349 27.951 30.300 -0.001 0.000 1.072 90 R HN 2.339 nan 8.270 nan 0.000 0.447 91 G N 0.615 109.414 108.800 -0.001 0.000 2.196 91 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.261 91 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.261 91 G C 0.424 175.323 174.900 -0.002 0.000 0.832 91 G CA 0.962 46.062 45.100 -0.001 0.000 1.246 91 G HN 0.500 nan 8.290 nan 0.000 0.383 92 R N 0.714 121.213 120.500 -0.002 0.000 1.832 92 R HA 0.839 5.179 4.340 -0.000 0.000 0.134 92 R C 0.627 176.926 176.300 -0.002 0.000 0.929 92 R CA 0.173 56.272 56.100 -0.002 0.000 1.715 92 R CB 0.488 30.787 30.300 -0.002 0.000 1.392 92 R HN 1.055 nan 8.270 nan 0.000 0.655 93 A N 0.759 123.577 122.820 -0.003 0.000 2.550 93 A HA 0.347 4.667 4.320 -0.000 0.000 0.282 93 A C -1.882 175.700 177.584 -0.004 0.000 1.071 93 A CA -0.701 51.334 52.037 -0.003 0.000 0.838 93 A CB 0.896 19.894 19.000 -0.003 0.000 1.361 93 A HN 0.412 nan 8.150 nan 0.000 0.408 94 D N 2.659 123.056 120.400 -0.004 0.000 2.425 94 D HA 0.415 5.055 4.640 -0.000 0.000 0.240 94 D C 0.170 176.467 176.300 -0.006 0.000 1.080 94 D CA -0.021 53.976 54.000 -0.005 0.000 0.836 94 D CB 1.533 42.330 40.800 -0.004 0.000 1.125 94 D HN 0.657 nan 8.370 nan 0.000 0.525 95 I N 0.818 121.384 120.570 -0.007 0.000 2.329 95 I HA 0.361 4.531 4.170 -0.000 0.000 0.295 95 I C 0.027 176.138 176.117 -0.011 0.000 1.109 95 I CA -0.435 60.860 61.300 -0.009 0.000 1.297 95 I CB 0.471 38.465 38.000 -0.010 0.000 1.433 95 I HN 0.225 nan 8.210 nan 0.000 0.509 96 I N 7.176 127.740 120.570 -0.011 0.000 2.352 96 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 96 I C -0.129 175.979 176.117 -0.016 0.000 1.036 96 I CA -0.504 60.789 61.300 -0.012 0.000 1.336 96 I CB 0.460 38.455 38.000 -0.009 0.000 1.407 96 I HN 0.654 nan 8.210 nan 0.000 0.497 97 K N 8.072 128.461 120.400 -0.019 0.000 2.266 97 K HA 0.233 4.553 4.320 -0.000 0.000 0.274 97 K C -0.341 176.242 176.600 -0.028 0.000 1.090 97 K CA -0.502 55.769 56.287 -0.026 0.000 0.925 97 K CB 0.706 33.188 32.500 -0.030 0.000 1.225 97 K HN 0.504 nan 8.250 nan 0.000 0.458 98 K N 3.485 123.868 120.400 -0.029 0.000 2.989 98 K HA 0.036 4.356 4.320 -0.000 0.000 0.264 98 K C -0.026 176.548 176.600 -0.043 0.000 1.228 98 K CA -0.168 56.102 56.287 -0.028 0.000 1.186 98 K CB -0.094 32.393 32.500 -0.022 0.000 1.409 98 K HN 0.273 nan 8.250 nan 0.000 0.271 99 R N 0.635 121.107 120.500 -0.048 0.000 2.442 99 R HA -0.149 4.191 4.340 -0.000 0.000 0.274 99 R C 0.492 176.738 176.300 -0.090 0.000 0.944 99 R CA 0.904 56.963 56.100 -0.069 0.000 1.097 99 R CB -0.075 30.192 30.300 -0.055 0.000 0.847 99 R HN 0.254 nan 8.270 nan 0.000 0.430 100 T N 0.334 114.805 114.554 -0.138 0.000 2.909 100 T HA 0.546 4.896 4.350 -0.000 0.000 0.299 100 T C -1.194 173.351 174.700 -0.258 0.000 1.073 100 T CA -0.446 61.544 62.100 -0.183 0.000 0.999 100 T CB 1.205 69.936 68.868 -0.228 0.000 1.098 100 T HN 0.502 nan 8.240 nan 0.000 0.477 101 S N 2.123 117.662 115.700 -0.268 0.000 2.536 101 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 101 S C -1.794 172.633 174.600 -0.288 0.000 1.134 101 S CA -0.933 57.061 58.200 -0.344 0.000 0.897 101 S CB 0.966 64.053 63.200 -0.189 0.000 1.094 101 S HN 0.904 nan 8.310 nan 0.000 0.473 102 H N 0.558 119.584 119.070 -0.074 0.000 2.504 102 H HA 0.690 5.246 4.556 -0.000 0.000 0.322 102 H C -0.404 174.850 175.328 -0.123 0.000 1.055 102 H CA -0.897 55.106 56.048 -0.075 0.000 1.231 102 H CB -0.120 29.630 29.762 -0.019 0.000 1.417 102 H HN 0.503 nan 8.280 nan 0.000 0.472 103 I N 1.930 122.495 120.570 -0.009 0.000 2.440 103 I HA 0.419 4.589 4.170 -0.000 0.000 0.294 103 I C 0.335 176.379 176.117 -0.122 0.000 0.995 103 I CA -0.898 60.354 61.300 -0.080 0.000 1.306 103 I CB 1.589 39.558 38.000 -0.052 0.000 1.407 103 I HN 0.696 nan 8.210 nan 0.000 0.501 104 T N 2.013 116.432 114.554 -0.224 0.000 2.940 104 T HA 0.836 5.186 4.350 -0.000 0.000 0.288 104 T C -0.493 174.168 174.700 -0.065 0.000 1.033 104 T CA -0.749 61.228 62.100 -0.204 0.000 1.033 104 T CB 2.111 70.721 68.868 -0.431 0.000 1.079 104 T HN 0.433 nan 8.240 nan 0.000 0.496 105 V N 1.752 121.665 119.914 -0.001 0.000 2.817 105 V HA 0.562 4.682 4.120 -0.000 0.000 0.303 105 V C -0.740 175.371 176.094 0.027 0.000 1.151 105 V CA -1.079 61.243 62.300 0.036 0.000 0.929 105 V CB 1.588 33.417 31.823 0.011 0.000 1.030 105 V HN 1.157 nan 8.190 nan 0.000 0.427 106 I N 2.081 122.670 120.570 0.031 0.000 2.497 106 I HA 0.727 4.897 4.170 -0.000 0.000 0.284 106 I C -1.172 174.899 176.117 -0.077 0.000 1.060 106 I CA -0.577 60.711 61.300 -0.020 0.000 1.071 106 I CB 1.530 39.528 38.000 -0.003 0.000 1.216 106 I HN 0.353 nan 8.210 nan 0.000 0.442 107 L N 5.201 126.350 121.223 -0.123 0.000 2.657 107 L HA 1.010 5.350 4.340 -0.000 0.000 0.240 107 L C 0.782 177.447 176.870 -0.342 0.000 1.151 107 L CA -0.206 54.502 54.840 -0.220 0.000 0.831 107 L CB 1.079 43.048 42.059 -0.149 0.000 1.539 107 L HN 0.890 nan 8.230 nan 0.000 0.511 108 G N -1.420 107.072 108.800 -0.513 0.000 2.655 108 G HA2 0.386 4.346 3.960 -0.000 0.000 0.296 108 G HA3 0.386 4.346 3.960 -0.000 0.000 0.296 108 G C -1.653 173.031 174.900 -0.360 0.000 1.485 108 G CA -0.704 44.113 45.100 -0.472 0.000 0.869 108 G HN 0.365 nan 8.290 nan 0.000 0.540 109 E N 0.569 120.691 120.200 -0.131 0.000 2.360 109 E HA 0.250 4.600 4.350 -0.000 0.000 0.269 109 E C 0.511 177.178 176.600 0.112 0.000 1.022 109 E CA -0.202 56.187 56.400 -0.018 0.000 0.887 109 E CB 1.950 31.630 29.700 -0.035 0.000 0.990 109 E HN 0.402 nan 8.360 nan 0.000 0.426 110 K N 2.817 123.327 120.400 0.183 0.000 2.890 110 K HA -0.001 4.319 4.320 -0.000 0.000 0.187 110 K C 0.984 177.667 176.600 0.139 0.000 1.103 110 K CA 0.334 56.773 56.287 0.254 0.000 1.284 110 K CB -0.434 32.250 32.500 0.306 0.000 1.754 110 K HN 0.652 nan 8.250 nan 0.000 0.471 111 H N -1.012 118.101 119.070 0.071 0.000 2.385 111 H HA 0.391 4.947 4.556 -0.000 0.000 0.377 111 H C 0.541 175.892 175.328 0.039 0.000 1.985 111 H CA 0.515 56.589 56.048 0.043 0.000 1.423 111 H CB -0.268 29.512 29.762 0.030 0.000 1.590 111 H HN 0.514 nan 8.280 nan 0.000 0.547 112 G N -2.110 106.718 108.800 0.047 0.000 2.360 112 G HA2 0.418 4.378 3.960 -0.000 0.000 0.276 112 G HA3 0.418 4.378 3.960 -0.000 0.000 0.276 112 G C -0.475 174.457 174.900 0.053 0.000 1.256 112 G CA -0.007 45.074 45.100 -0.032 0.000 0.890 112 G HN 0.779 nan 8.290 nan 0.000 0.486 113 K N 0.000 120.414 120.400 0.023 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.305 56.287 0.030 0.000 0.838 113 K CB 0.000 32.509 32.500 0.015 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543