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 2xux_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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 E N 2.267 122.448 120.200 -0.032 0.000 2.537 2 E HA 0.697 5.047 4.350 -0.000 0.000 0.301 2 E C -1.941 174.449 176.600 -0.350 0.000 0.990 2 E CA -1.031 55.297 56.400 -0.120 0.000 0.828 2 E CB 1.011 30.669 29.700 -0.070 0.000 1.243 2 E HN 0.939 nan 8.360 nan 0.000 0.414 3 A N 3.054 125.621 122.820 -0.421 0.000 2.301 3 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 3 A C -0.139 177.322 177.584 -0.206 0.000 1.185 3 A CA -0.559 51.174 52.037 -0.508 0.000 0.830 3 A CB 1.068 19.856 19.000 -0.353 0.000 1.112 3 A HN 0.623 nan 8.150 nan 0.000 0.508 4 K N 1.485 121.814 120.400 -0.117 0.000 2.399 4 K HA 0.767 5.087 4.320 -0.000 0.000 0.247 4 K C 0.380 176.966 176.600 -0.023 0.000 1.036 4 K CA 0.168 56.432 56.287 -0.039 0.000 0.977 4 K CB 1.256 33.757 32.500 0.001 0.000 1.272 4 K HN 0.780 nan 8.250 nan 0.000 0.501 5 A N 0.388 123.201 122.820 -0.012 0.000 2.770 5 A HA 0.568 4.888 4.320 -0.000 0.000 0.183 5 A C -0.843 176.727 177.584 -0.023 0.000 1.077 5 A CA -0.385 51.641 52.037 -0.018 0.000 1.468 5 A CB 0.143 19.128 19.000 -0.025 0.000 2.037 5 A HN 0.705 nan 8.150 nan 0.000 0.730 6 I N -1.247 119.299 120.570 -0.040 0.000 6.712 6 I HA -0.045 4.125 4.170 -0.000 0.000 0.131 6 I C -0.305 175.783 176.117 -0.048 0.000 1.829 6 I CA 0.324 61.590 61.300 -0.057 0.000 2.037 6 I CB -0.705 37.261 38.000 -0.057 0.000 3.532 6 I HN 1.015 nan 8.210 nan 0.000 0.169 7 A N 7.927 130.720 122.820 -0.045 0.000 2.690 7 A HA 0.595 4.915 4.320 -0.000 0.000 0.342 7 A C 0.511 178.100 177.584 0.009 0.000 1.410 7 A CA -0.463 51.553 52.037 -0.034 0.000 0.958 7 A CB 0.309 19.280 19.000 -0.047 0.000 1.153 7 A HN 0.612 nan 8.150 nan 0.000 0.497 8 R N 0.401 120.922 120.500 0.034 0.000 2.863 8 R HA 0.160 4.500 4.340 -0.000 0.000 0.273 8 R C -0.639 175.878 176.300 0.360 0.000 1.057 8 R CA -0.120 56.121 56.100 0.235 0.000 1.191 8 R CB 0.047 30.391 30.300 0.072 0.000 1.104 8 R HN 0.623 nan 8.270 nan 0.000 0.519 9 Y N -0.502 119.970 120.300 0.287 0.000 2.961 9 Y HA -0.222 4.328 4.550 -0.000 0.000 0.184 9 Y C 1.056 176.922 175.900 -0.058 0.000 1.515 9 Y CA 0.095 58.232 58.100 0.063 0.000 0.883 9 Y CB -1.779 36.712 38.460 0.053 0.000 1.412 9 Y HN 0.376 nan 8.280 nan 0.000 0.362 10 V N 0.417 120.322 119.914 -0.014 0.000 2.374 10 V HA 0.016 4.136 4.120 -0.000 0.000 0.241 10 V C 1.684 177.674 176.094 -0.173 0.000 1.034 10 V CA 1.157 63.330 62.300 -0.212 0.000 1.037 10 V CB -0.128 31.442 31.823 -0.422 0.000 0.682 10 V HN 0.736 nan 8.190 nan 0.000 0.463 11 R N -0.014 120.419 120.500 -0.112 0.000 3.049 11 R HA -0.048 4.292 4.340 -0.000 0.000 0.271 11 R C -1.051 175.239 176.300 -0.016 0.000 1.087 11 R CA 0.531 56.604 56.100 -0.045 0.000 0.711 11 R CB -1.517 28.789 30.300 0.010 0.000 1.373 11 R HN 0.598 nan 8.270 nan 0.000 0.385 12 I N -0.753 119.793 120.570 -0.041 0.000 2.842 12 I HA 0.272 4.442 4.170 -0.000 0.000 0.296 12 I C -0.469 175.637 176.117 -0.020 0.000 1.538 12 I CA -0.459 60.852 61.300 0.019 0.000 0.994 12 I CB 2.163 40.219 38.000 0.093 0.000 1.372 12 I HN 0.185 nan 8.210 nan 0.000 0.478 13 S N 5.615 121.314 115.700 -0.002 0.000 2.562 13 S HA 0.312 4.782 4.470 -0.000 0.000 0.281 13 S C -1.888 172.701 174.600 -0.017 0.000 1.333 13 S CA -0.721 57.468 58.200 -0.017 0.000 1.052 13 S CB 1.146 64.343 63.200 -0.006 0.000 0.884 13 S HN 0.486 nan 8.310 nan 0.000 0.506 14 P HA -0.092 nan 4.420 nan 0.000 0.208 14 P C 1.341 178.638 177.300 -0.005 0.000 1.195 14 P CA 1.351 64.432 63.100 -0.031 0.000 0.927 14 P CB 0.015 31.690 31.700 -0.042 0.000 0.778 15 R N -0.073 120.425 120.500 -0.003 0.000 2.198 15 R HA -0.221 4.119 4.340 -0.000 0.000 0.258 15 R C 2.177 178.487 176.300 0.016 0.000 1.173 15 R CA 1.651 57.755 56.100 0.007 0.000 0.991 15 R CB -0.567 29.736 30.300 0.005 0.000 0.879 15 R HN 0.323 nan 8.270 nan 0.000 0.460 16 K N -0.049 120.363 120.400 0.019 0.000 2.001 16 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 16 K C 2.147 178.774 176.600 0.044 0.000 1.048 16 K CA 1.481 57.787 56.287 0.032 0.000 0.932 16 K CB -0.069 32.454 32.500 0.038 0.000 0.715 16 K HN 0.005 nan 8.250 nan 0.000 0.437 17 V N 1.493 121.435 119.914 0.047 0.000 2.270 17 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 17 V C 2.080 178.201 176.094 0.044 0.000 1.043 17 V CA 1.610 63.946 62.300 0.059 0.000 1.014 17 V CB -0.641 31.213 31.823 0.051 0.000 0.645 17 V HN 0.274 nan 8.190 nan 0.000 0.447 18 R N -0.259 120.260 120.500 0.032 0.000 2.208 18 R HA -0.284 4.056 4.340 -0.000 0.000 0.262 18 R C 2.097 178.419 176.300 0.036 0.000 1.166 18 R CA 1.810 57.930 56.100 0.034 0.000 0.987 18 R CB -0.882 29.436 30.300 0.030 0.000 0.887 18 R HN 0.318 nan 8.270 nan 0.000 0.459 19 L N 0.083 121.327 121.223 0.035 0.000 2.043 19 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 19 L C 2.396 179.288 176.870 0.037 0.000 1.075 19 L CA 1.721 56.581 54.840 0.033 0.000 0.752 19 L CB -0.513 41.565 42.059 0.032 0.000 0.891 19 L HN 0.206 nan 8.230 nan 0.000 0.432 20 V N -5.217 114.722 119.914 0.043 0.000 2.331 20 V HA -0.081 4.039 4.120 -0.000 0.000 0.242 20 V C 2.179 178.298 176.094 0.041 0.000 1.034 20 V CA 1.111 63.437 62.300 0.044 0.000 1.027 20 V CB -1.024 30.831 31.823 0.054 0.000 0.667 20 V HN 0.104 nan 8.190 nan 0.000 0.457 21 V N 1.697 121.636 119.914 0.042 0.000 2.794 21 V HA -0.239 3.881 4.120 -0.000 0.000 0.260 21 V C 2.209 178.326 176.094 0.038 0.000 1.103 21 V CA 2.483 64.806 62.300 0.039 0.000 1.125 21 V CB -1.012 30.835 31.823 0.040 0.000 0.702 21 V HN 0.631 nan 8.190 nan 0.000 0.494 22 D N -1.173 119.249 120.400 0.037 0.000 2.327 22 D HA 0.035 4.675 4.640 -0.000 0.000 0.205 22 D C 1.690 178.007 176.300 0.029 0.000 0.989 22 D CA 0.188 54.208 54.000 0.033 0.000 0.873 22 D CB 0.189 41.008 40.800 0.031 0.000 0.955 22 D HN 0.349 nan 8.370 nan 0.000 0.515 23 L N 1.169 122.411 121.223 0.031 0.000 2.465 23 L HA 0.064 4.404 4.340 -0.000 0.000 0.224 23 L C 1.722 178.609 176.870 0.029 0.000 1.145 23 L CA 0.903 55.761 54.840 0.030 0.000 0.834 23 L CB -0.197 41.882 42.059 0.033 0.000 0.944 23 L HN 0.082 nan 8.230 nan 0.000 0.451 24 I N -4.623 115.963 120.570 0.027 0.000 4.187 24 I HA 0.170 4.340 4.170 -0.000 0.000 0.326 24 I C 1.207 177.332 176.117 0.013 0.000 1.302 24 I CA -0.440 60.874 61.300 0.023 0.000 1.196 24 I CB -0.348 37.664 38.000 0.020 0.000 1.095 24 I HN -0.088 nan 8.210 nan 0.000 0.411 25 R N 3.471 123.977 120.500 0.010 0.000 3.908 25 R HA 0.030 4.370 4.340 -0.000 0.000 0.299 25 R C 0.533 176.831 176.300 -0.003 0.000 0.624 25 R CA 1.235 57.333 56.100 -0.004 0.000 0.997 25 R CB -0.995 29.309 30.300 0.006 0.000 0.917 25 R HN 0.747 nan 8.270 nan 0.000 0.339 26 G N 2.932 111.716 108.800 -0.027 0.000 2.600 26 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.251 26 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.251 26 G C -0.582 174.373 174.900 0.092 0.000 1.142 26 G CA -0.130 44.986 45.100 0.026 0.000 0.994 26 G HN 0.567 nan 8.290 nan 0.000 0.511 27 K N -0.109 120.340 120.400 0.082 0.000 2.508 27 K HA 0.666 4.986 4.320 -0.000 0.000 0.260 27 K C 0.785 177.463 176.600 0.129 0.000 0.949 27 K CA -0.253 56.098 56.287 0.107 0.000 0.834 27 K CB 1.765 34.304 32.500 0.064 0.000 1.365 27 K HN 0.661 nan 8.250 nan 0.000 0.437 28 S N 1.240 117.017 115.700 0.129 0.000 2.559 28 S HA -0.055 4.415 4.470 -0.000 0.000 0.282 28 S C 1.096 175.749 174.600 0.088 0.000 1.336 28 S CA -0.344 57.929 58.200 0.123 0.000 1.037 28 S CB 0.447 63.698 63.200 0.085 0.000 0.853 28 S HN 0.621 nan 8.310 nan 0.000 0.523 29 L N 1.472 122.744 121.223 0.082 0.000 2.353 29 L HA -0.019 4.321 4.340 -0.000 0.000 0.220 29 L C 2.313 179.209 176.870 0.044 0.000 1.133 29 L CA 1.998 56.869 54.840 0.052 0.000 0.798 29 L CB -1.233 40.854 42.059 0.046 0.000 0.922 29 L HN 1.032 nan 8.230 nan 0.000 0.445 30 E N -0.144 120.086 120.200 0.050 0.000 2.001 30 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 30 E C 1.829 178.456 176.600 0.046 0.000 1.002 30 E CA 1.675 58.102 56.400 0.044 0.000 0.819 30 E CB -0.243 29.483 29.700 0.044 0.000 0.769 30 E HN 0.638 nan 8.360 nan 0.000 0.454 31 E N 0.751 120.981 120.200 0.051 0.000 2.065 31 E HA -0.297 4.053 4.350 -0.000 0.000 0.201 31 E C 2.126 178.756 176.600 0.050 0.000 1.016 31 E CA 1.240 57.671 56.400 0.051 0.000 0.818 31 E CB -0.394 29.337 29.700 0.052 0.000 0.749 31 E HN 0.433 nan 8.360 nan 0.000 0.453 32 A N 1.727 124.573 122.820 0.043 0.000 1.873 32 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 32 A C 2.114 179.716 177.584 0.031 0.000 1.269 32 A CA 2.380 54.437 52.037 0.033 0.000 0.671 32 A CB -0.888 18.127 19.000 0.024 0.000 0.842 32 A HN 0.159 nan 8.150 nan 0.000 0.460 33 R N -0.705 119.810 120.500 0.025 0.000 2.154 33 R HA -0.200 4.140 4.340 -0.000 0.000 0.248 33 R C 1.891 178.207 176.300 0.027 0.000 1.155 33 R CA 1.841 57.950 56.100 0.014 0.000 0.979 33 R CB -0.450 29.857 30.300 0.012 0.000 0.869 33 R HN 0.681 nan 8.270 nan 0.000 0.452 34 N N -0.343 118.392 118.700 0.059 0.000 2.300 34 N HA -0.041 4.699 4.740 -0.000 0.000 0.179 34 N C 1.388 176.982 175.510 0.141 0.000 1.016 34 N CA 0.720 53.839 53.050 0.114 0.000 0.876 34 N CB 0.092 38.650 38.487 0.120 0.000 0.979 34 N HN 0.065 nan 8.380 nan 0.000 0.432 35 I N 0.654 121.279 120.570 0.091 0.000 2.162 35 I HA -0.101 4.069 4.170 -0.000 0.000 0.238 35 I C 1.938 178.099 176.117 0.074 0.000 1.076 35 I CA 0.946 62.298 61.300 0.087 0.000 1.353 35 I CB -1.130 36.906 38.000 0.059 0.000 1.063 35 I HN 0.150 nan 8.210 nan 0.000 0.408 36 L N 0.102 121.349 121.223 0.040 0.000 2.187 36 L HA -0.219 4.121 4.340 -0.000 0.000 0.213 36 L C 2.666 179.527 176.870 -0.016 0.000 1.100 36 L CA 0.930 55.780 54.840 0.016 0.000 0.765 36 L CB -0.673 41.386 42.059 0.000 0.000 0.904 36 L HN 0.235 nan 8.230 nan 0.000 0.437 37 R N 0.489 120.971 120.500 -0.030 0.000 2.073 37 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 37 R C 0.232 176.353 176.300 -0.299 0.000 1.134 37 R CA 1.549 57.541 56.100 -0.181 0.000 0.952 37 R CB -0.230 29.966 30.300 -0.174 0.000 0.850 37 R HN 0.254 nan 8.270 nan 0.000 0.433 38 Y N -0.310 119.996 120.300 0.011 0.000 2.638 38 Y HA 0.396 4.946 4.550 -0.000 0.000 0.367 38 Y C -0.828 175.079 175.900 0.011 0.000 1.001 38 Y CA -0.455 57.651 58.100 0.010 0.000 1.133 38 Y CB 1.281 39.746 38.460 0.009 0.000 1.199 38 Y HN -0.171 nan 8.280 nan 0.000 0.642 39 T N 0.879 115.496 114.554 0.105 0.000 2.881 39 T HA 0.144 4.494 4.350 -0.000 0.000 0.291 39 T C -0.379 174.351 174.700 0.051 0.000 0.990 39 T CA -0.860 61.288 62.100 0.079 0.000 0.976 39 T CB 0.486 69.391 68.868 0.062 0.000 0.970 39 T HN 0.226 nan 8.240 nan 0.000 0.438 40 N N 4.065 122.795 118.700 0.049 0.000 2.671 40 N HA 0.195 4.935 4.740 -0.000 0.000 0.274 40 N C -0.764 174.761 175.510 0.025 0.000 1.188 40 N CA 0.164 53.234 53.050 0.032 0.000 1.065 40 N CB 0.048 38.554 38.487 0.032 0.000 1.415 40 N HN 0.219 nan 8.380 nan 0.000 0.511 41 K N 0.858 121.271 120.400 0.021 0.000 2.587 41 K HA 0.095 4.415 4.320 -0.000 0.000 0.256 41 K C 0.187 176.797 176.600 0.016 0.000 0.974 41 K CA -0.492 55.810 56.287 0.024 0.000 0.855 41 K CB 1.210 33.734 32.500 0.039 0.000 1.292 41 K HN 0.259 nan 8.250 nan 0.000 0.444 42 R N 1.239 121.740 120.500 0.001 0.000 2.371 42 R HA -0.110 4.230 4.340 -0.000 0.000 0.226 42 R C 1.102 177.414 176.300 0.020 0.000 1.132 42 R CA 2.026 58.104 56.100 -0.037 0.000 1.027 42 R CB -0.019 30.251 30.300 -0.050 0.000 0.848 42 R HN 0.748 nan 8.270 nan 0.000 0.479 43 G N -0.357 108.497 108.800 0.090 0.000 2.453 43 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.215 43 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.215 43 G C 1.432 176.428 174.900 0.159 0.000 1.147 43 G CA 0.468 45.671 45.100 0.172 0.000 0.802 43 G HN 0.394 nan 8.290 nan 0.000 0.535 44 A N 1.075 123.951 122.820 0.093 0.000 1.859 44 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 44 A C 2.088 179.717 177.584 0.075 0.000 1.242 44 A CA 2.173 54.252 52.037 0.069 0.000 0.661 44 A CB -1.359 17.665 19.000 0.041 0.000 0.842 44 A HN 0.671 nan 8.150 nan 0.000 0.455 45 Y N -0.339 119.907 120.300 -0.091 0.000 2.024 45 Y HA -0.381 4.169 4.550 -0.000 0.000 0.257 45 Y C 2.002 177.869 175.900 -0.054 0.000 1.233 45 Y CA 2.692 60.699 58.100 -0.155 0.000 1.087 45 Y CB -0.970 37.283 38.460 -0.345 0.000 0.905 45 Y HN 0.276 nan 8.280 nan 0.000 0.503 46 F N -0.631 119.449 119.950 0.217 0.000 2.134 46 F HA -0.189 4.337 4.527 -0.000 0.000 0.299 46 F C 2.517 178.283 175.800 -0.056 0.000 1.097 46 F CA 1.574 59.616 58.000 0.070 0.000 1.264 46 F CB -1.271 37.834 39.000 0.175 0.000 1.001 46 F HN -0.025 nan 8.300 nan 0.000 0.479 47 V N -0.573 119.445 119.914 0.173 0.000 2.970 47 V HA -0.164 3.956 4.120 -0.000 0.000 0.260 47 V C 2.251 178.347 176.094 0.003 0.000 1.100 47 V CA 1.438 63.783 62.300 0.074 0.000 1.122 47 V CB -0.995 30.868 31.823 0.067 0.000 0.721 47 V HN 0.347 nan 8.190 nan 0.000 0.483 48 A N 0.059 122.851 122.820 -0.047 0.000 1.924 48 A HA -0.044 4.276 4.320 -0.000 0.000 0.211 48 A C 2.212 179.723 177.584 -0.120 0.000 1.198 48 A CA 1.164 53.152 52.037 -0.082 0.000 0.657 48 A CB -0.252 18.685 19.000 -0.106 0.000 0.852 48 A HN 0.467 nan 8.150 nan 0.000 0.454 49 K N -0.210 120.069 120.400 -0.202 0.000 2.211 49 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 49 K C 1.603 178.147 176.600 -0.093 0.000 1.050 49 K CA 1.490 57.650 56.287 -0.212 0.000 0.945 49 K CB -0.153 32.120 32.500 -0.378 0.000 0.732 49 K HN 0.177 nan 8.250 nan 0.000 0.451 50 V N 0.838 120.720 119.914 -0.052 0.000 2.535 50 V HA -0.092 4.028 4.120 -0.000 0.000 0.246 50 V C 1.920 177.995 176.094 -0.032 0.000 1.045 50 V CA 0.847 63.130 62.300 -0.029 0.000 1.058 50 V CB -0.152 31.663 31.823 -0.013 0.000 0.689 50 V HN 0.448 nan 8.190 nan 0.000 0.461 51 L N 0.096 121.300 121.223 -0.033 0.000 2.046 51 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 51 L C 2.394 179.246 176.870 -0.030 0.000 1.077 51 L CA 2.361 57.183 54.840 -0.029 0.000 0.747 51 L CB -0.808 41.236 42.059 -0.025 0.000 0.896 51 L HN 0.397 nan 8.230 nan 0.000 0.432 52 E N -0.461 119.716 120.200 -0.038 0.000 2.107 52 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 52 E C 2.365 178.951 176.600 -0.024 0.000 0.982 52 E CA 1.224 57.605 56.400 -0.031 0.000 0.809 52 E CB -0.139 29.537 29.700 -0.040 0.000 0.756 52 E HN 0.419 nan 8.360 nan 0.000 0.459 53 S N -0.637 115.047 115.700 -0.027 0.000 2.419 53 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 53 S C 1.812 176.405 174.600 -0.012 0.000 1.019 53 S CA 1.218 59.407 58.200 -0.017 0.000 0.982 53 S CB -0.133 63.056 63.200 -0.019 0.000 0.789 53 S HN 0.309 nan 8.310 nan 0.000 0.490 54 A N -0.254 122.555 122.820 -0.019 0.000 2.195 54 A HA 0.674 4.994 4.320 -0.000 0.000 0.210 54 A C 2.071 179.641 177.584 -0.024 0.000 1.165 54 A CA 0.859 52.882 52.037 -0.023 0.000 0.806 54 A CB -0.490 18.491 19.000 -0.031 0.000 0.847 54 A HN 0.652 nan 8.150 nan 0.000 0.482 55 A N -0.508 122.303 122.820 -0.015 0.000 2.063 55 A HA 0.507 4.827 4.320 -0.000 0.000 0.211 55 A C 2.274 179.861 177.584 0.004 0.000 1.177 55 A CA 1.181 53.214 52.037 -0.007 0.000 0.759 55 A CB -0.583 18.414 19.000 -0.004 0.000 0.857 55 A HN 0.732 nan 8.150 nan 0.000 0.468 56 A N 1.246 124.068 122.820 0.004 0.000 1.845 56 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 56 A C 1.665 179.266 177.584 0.028 0.000 1.195 56 A CA 1.608 53.653 52.037 0.013 0.000 0.616 56 A CB -0.947 18.057 19.000 0.008 0.000 0.832 56 A HN 0.662 nan 8.150 nan 0.000 0.443 57 N N -0.000 118.719 118.700 0.032 0.000 2.609 57 N HA 0.077 4.817 4.740 -0.000 0.000 0.190 57 N C 1.443 177.011 175.510 0.096 0.000 1.157 57 N CA 0.370 53.463 53.050 0.072 0.000 0.918 57 N CB -0.068 38.462 38.487 0.073 0.000 0.978 57 N HN 0.562 nan 8.380 nan 0.000 0.448 58 A N 0.323 123.165 122.820 0.037 0.000 1.887 58 A HA 0.063 4.383 4.320 -0.000 0.000 0.212 58 A C 1.634 179.256 177.584 0.063 0.000 1.198 58 A CA 0.541 52.589 52.037 0.019 0.000 0.628 58 A CB 0.053 19.040 19.000 -0.022 0.000 0.847 58 A HN 0.108 nan 8.150 nan 0.000 0.449 59 V N 1.466 121.408 119.914 0.047 0.000 3.219 59 V HA 0.118 4.238 4.120 -0.000 0.000 0.377 59 V C 0.924 177.045 176.094 0.045 0.000 1.275 59 V CA 0.704 63.031 62.300 0.044 0.000 1.366 59 V CB -1.108 30.734 31.823 0.031 0.000 1.282 59 V HN 0.681 nan 8.190 nan 0.000 0.487 60 N N 0.107 118.844 118.700 0.061 0.000 2.836 60 N HA 0.036 4.776 4.740 -0.000 0.000 0.311 60 N C 1.199 176.741 175.510 0.054 0.000 0.752 60 N CA 0.472 53.551 53.050 0.049 0.000 1.351 60 N CB 0.330 38.842 38.487 0.042 0.000 1.334 60 N HN 0.341 nan 8.380 nan 0.000 1.396 61 N N -0.723 118.030 118.700 0.089 0.000 2.250 61 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 61 N C 0.215 175.722 175.510 -0.006 0.000 1.017 61 N CA 0.984 54.057 53.050 0.039 0.000 0.866 61 N CB 0.132 38.645 38.487 0.043 0.000 0.985 61 N HN 0.336 nan 8.380 nan 0.000 0.429 62 H N 0.176 119.251 119.070 0.008 0.000 2.893 62 H HA 0.074 4.630 4.556 -0.000 0.000 0.270 62 H C -0.724 174.612 175.328 0.013 0.000 1.095 62 H CA -0.517 55.537 56.048 0.010 0.000 1.186 62 H CB -0.150 29.620 29.762 0.012 0.000 1.562 62 H HN 0.173 nan 8.280 nan 0.000 0.536 63 D N 1.322 121.801 120.400 0.131 0.000 3.594 63 D HA -0.268 4.372 4.640 -0.000 0.000 0.197 63 D C 0.087 176.428 176.300 0.069 0.000 1.142 63 D CA 0.608 54.655 54.000 0.078 0.000 0.988 63 D CB -0.542 40.289 40.800 0.051 0.000 0.822 63 D HN 0.477 nan 8.370 nan 0.000 0.420 64 M N 1.552 121.189 119.600 0.060 0.000 2.412 64 M HA 0.155 4.635 4.480 -0.000 0.000 0.315 64 M C 0.107 176.432 176.300 0.041 0.000 1.092 64 M CA -0.757 54.574 55.300 0.051 0.000 0.974 64 M CB 0.420 33.049 32.600 0.048 0.000 1.437 64 M HN 0.439 nan 8.290 nan 0.000 0.524 65 L N 1.413 122.658 121.223 0.037 0.000 2.785 65 L HA -0.199 4.140 4.340 -0.000 0.000 0.590 65 L C 0.804 177.694 176.870 0.033 0.000 1.000 65 L CA 0.754 55.613 54.840 0.031 0.000 1.306 65 L CB -0.413 41.663 42.059 0.029 0.000 1.738 65 L HN 0.590 nan 8.230 nan 0.000 0.846 66 E N 2.546 122.765 120.200 0.030 0.000 2.070 66 E HA -0.240 4.110 4.350 -0.000 0.000 0.197 66 E C 0.866 177.489 176.600 0.037 0.000 1.004 66 E CA 1.909 58.328 56.400 0.032 0.000 0.805 66 E CB 0.065 29.781 29.700 0.027 0.000 0.744 66 E HN 0.888 nan 8.360 nan 0.000 0.451 67 D N -0.032 120.388 120.400 0.032 0.000 2.393 67 D HA -0.175 4.465 4.640 -0.000 0.000 0.220 67 D C 0.798 177.122 176.300 0.040 0.000 0.974 67 D CA 0.859 54.879 54.000 0.033 0.000 0.931 67 D CB -0.162 40.654 40.800 0.026 0.000 0.889 67 D HN 0.236 nan 8.370 nan 0.000 0.512 68 R N 0.033 120.558 120.500 0.043 0.000 2.696 68 R HA 0.322 4.662 4.340 -0.000 0.000 0.355 68 R C -0.054 176.289 176.300 0.071 0.000 1.138 68 R CA -0.171 55.954 56.100 0.042 0.000 1.059 68 R CB 0.650 30.970 30.300 0.033 0.000 1.380 68 R HN 0.056 nan 8.270 nan 0.000 0.578 69 L N 1.220 122.501 121.223 0.096 0.000 2.331 69 L HA 0.535 4.875 4.340 -0.000 0.000 0.275 69 L C -0.839 176.176 176.870 0.242 0.000 1.022 69 L CA -1.291 53.642 54.840 0.156 0.000 0.812 69 L CB 1.258 43.369 42.059 0.087 0.000 1.257 69 L HN 0.076 nan 8.230 nan 0.000 0.435 70 Y N 0.266 120.559 120.300 -0.011 0.000 2.521 70 Y HA 0.480 5.030 4.550 -0.000 0.000 0.328 70 Y C -1.149 174.744 175.900 -0.012 0.000 1.151 70 Y CA -1.723 56.370 58.100 -0.011 0.000 1.054 70 Y CB 0.341 38.790 38.460 -0.020 0.000 1.338 70 Y HN 0.145 nan 8.280 nan 0.000 0.453 71 V N 5.600 125.377 119.914 -0.228 0.000 2.425 71 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 71 V C 1.407 177.145 176.094 -0.593 0.000 1.017 71 V CA 0.388 62.506 62.300 -0.304 0.000 1.062 71 V CB 0.487 32.231 31.823 -0.132 0.000 0.997 71 V HN 1.003 nan 8.190 nan 0.000 0.476 72 K N 4.701 124.711 120.400 -0.650 0.000 1.968 72 K HA 0.161 4.481 4.320 -0.000 0.000 0.215 72 K C 0.674 177.106 176.600 -0.279 0.000 1.040 72 K CA 1.435 57.363 56.287 -0.598 0.000 0.959 72 K CB 0.069 32.367 32.500 -0.336 0.000 0.740 72 K HN 0.786 nan 8.250 nan 0.000 0.443 73 A N -0.404 122.317 122.820 -0.166 0.000 2.556 73 A HA 0.736 5.056 4.320 -0.000 0.000 0.294 73 A C -1.649 175.929 177.584 -0.011 0.000 1.091 73 A CA -0.488 51.498 52.037 -0.085 0.000 0.704 73 A CB 1.976 20.925 19.000 -0.085 0.000 1.300 73 A HN 0.480 nan 8.150 nan 0.000 0.406 74 A N 0.128 122.978 122.820 0.050 0.000 2.556 74 A HA 1.025 5.345 4.320 -0.000 0.000 0.294 74 A C -1.083 176.690 177.584 0.315 0.000 1.091 74 A CA -0.240 51.893 52.037 0.160 0.000 0.704 74 A CB 1.347 20.388 19.000 0.069 0.000 1.300 74 A HN 2.377 nan 8.150 nan 0.000 0.406 75 Y N -2.560 117.732 120.300 -0.013 0.000 2.810 75 Y HA 0.605 5.155 4.550 -0.000 0.000 0.355 75 Y C -1.944 173.959 175.900 0.006 0.000 1.211 75 Y CA -1.306 56.793 58.100 -0.003 0.000 1.112 75 Y CB 0.573 39.031 38.460 -0.003 0.000 1.383 75 Y HN 1.381 nan 8.280 nan 0.000 0.458 76 V N 2.843 122.687 119.914 -0.117 0.000 2.532 76 V HA 0.464 4.584 4.120 -0.000 0.000 0.294 76 V C -1.384 174.643 176.094 -0.112 0.000 1.036 76 V CA -0.408 61.758 62.300 -0.224 0.000 0.876 76 V CB 1.176 32.937 31.823 -0.103 0.000 1.012 76 V HN 0.853 nan 8.190 nan 0.000 0.432 77 D N 4.407 124.724 120.400 -0.137 0.000 2.345 77 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 77 D C 0.038 176.280 176.300 -0.097 0.000 1.108 77 D CA 0.231 54.216 54.000 -0.025 0.000 0.894 77 D CB 1.845 42.682 40.800 0.062 0.000 1.203 77 D HN 0.818 nan 8.370 nan 0.000 0.430 78 E N 0.444 120.584 120.200 -0.100 0.000 2.373 78 E HA 0.455 4.805 4.350 -0.000 0.000 0.263 78 E C -0.077 176.337 176.600 -0.310 0.000 1.073 78 E CA -0.705 55.590 56.400 -0.175 0.000 0.894 78 E CB 0.839 30.472 29.700 -0.113 0.000 1.008 78 E HN 0.435 nan 8.360 nan 0.000 0.420 79 G N 2.604 111.131 108.800 -0.455 0.000 2.552 79 G HA2 0.387 4.347 3.960 -0.000 0.000 0.324 79 G HA3 0.387 4.347 3.960 -0.000 0.000 0.324 79 G C -2.433 172.269 174.900 -0.329 0.000 1.217 79 G CA -1.513 43.235 45.100 -0.587 0.000 0.989 79 G HN 0.562 nan 8.290 nan 0.000 0.490 80 P HA 0.176 nan 4.420 nan 0.000 0.260 80 P C 0.105 177.307 177.300 -0.164 0.000 1.185 80 P CA 0.243 63.228 63.100 -0.191 0.000 0.763 80 P CB 0.619 32.202 31.700 -0.195 0.000 0.776 81 A N 4.751 127.503 122.820 -0.114 0.000 2.407 81 A HA 0.334 4.654 4.320 -0.000 0.000 0.248 81 A C 0.028 177.572 177.584 -0.068 0.000 1.082 81 A CA -0.344 51.641 52.037 -0.086 0.000 0.785 81 A CB -0.177 18.783 19.000 -0.067 0.000 1.020 81 A HN 0.492 nan 8.150 nan 0.000 0.489 82 L N 3.255 124.445 121.223 -0.055 0.000 2.255 82 L HA 0.294 4.634 4.340 -0.000 0.000 0.289 82 L C 0.279 177.132 176.870 -0.028 0.000 1.046 82 L CA -0.038 54.780 54.840 -0.037 0.000 0.816 82 L CB 0.824 42.866 42.059 -0.029 0.000 1.197 82 L HN 0.484 nan 8.230 nan 0.000 0.427 83 K N 4.436 124.821 120.400 -0.024 0.000 2.218 83 K HA 0.562 4.882 4.320 -0.000 0.000 0.276 83 K C -0.201 176.391 176.600 -0.013 0.000 1.022 83 K CA -0.452 55.824 56.287 -0.018 0.000 0.946 83 K CB 1.269 33.759 32.500 -0.017 0.000 1.000 83 K HN 0.367 nan 8.250 nan 0.000 0.468 84 R N 0.806 121.299 120.500 -0.011 0.000 2.604 84 R HA 0.310 4.650 4.340 -0.000 0.000 0.270 84 R C -1.170 175.126 176.300 -0.007 0.000 1.052 84 R CA -0.827 55.269 56.100 -0.008 0.000 0.902 84 R CB 1.702 31.998 30.300 -0.007 0.000 1.233 84 R HN 0.292 nan 8.270 nan 0.000 0.455 85 V N 3.640 123.551 119.914 -0.005 0.000 2.498 85 V HA 0.342 4.462 4.120 -0.000 0.000 0.279 85 V C -0.158 175.934 176.094 -0.004 0.000 1.048 85 V CA -0.613 61.684 62.300 -0.004 0.000 0.967 85 V CB 1.352 33.173 31.823 -0.004 0.000 0.988 85 V HN 0.471 nan 8.190 nan 0.000 0.473 86 L N 8.997 130.218 121.223 -0.004 0.000 2.343 86 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 86 L C -2.627 174.242 176.870 -0.003 0.000 0.996 86 L CA -1.935 52.903 54.840 -0.003 0.000 0.831 86 L CB 1.899 43.956 42.059 -0.004 0.000 1.232 86 L HN 0.378 nan 8.230 nan 0.000 0.413 87 P HA 0.280 nan 4.420 nan 0.000 0.271 87 P C -0.876 176.423 177.300 -0.002 0.000 1.233 87 P CA -0.201 62.898 63.100 -0.002 0.000 0.764 87 P CB 0.616 32.315 31.700 -0.002 0.000 0.825 88 R N 2.700 123.198 120.500 -0.002 0.000 2.608 88 R HA 0.718 5.058 4.340 -0.000 0.000 0.255 88 R C 0.001 176.299 176.300 -0.002 0.000 1.086 88 R CA -1.019 55.080 56.100 -0.002 0.000 1.125 88 R CB 0.192 30.491 30.300 -0.002 0.000 1.193 88 R HN 0.447 nan 8.270 nan 0.000 0.553 89 A N 1.211 124.030 122.820 -0.002 0.000 2.462 89 A HA 0.287 4.607 4.320 -0.000 0.000 0.243 89 A C -0.217 177.367 177.584 -0.001 0.000 1.076 89 A CA 0.109 52.145 52.037 -0.001 0.000 0.773 89 A CB -0.018 18.981 19.000 -0.001 0.000 1.010 89 A HN 0.761 nan 8.150 nan 0.000 0.493 90 R N 0.438 120.937 120.500 -0.001 0.000 3.527 90 R HA -0.168 4.172 4.340 -0.000 0.000 0.288 90 R C 0.778 177.078 176.300 -0.001 0.000 1.146 90 R CA 0.781 56.880 56.100 -0.001 0.000 0.778 90 R CB -2.185 28.114 30.300 -0.001 0.000 1.289 90 R HN 2.556 nan 8.270 nan 0.000 0.454 91 G N 0.526 109.325 108.800 -0.001 0.000 2.359 91 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.298 91 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.298 91 G C 0.480 175.379 174.900 -0.002 0.000 1.030 91 G CA 0.736 45.835 45.100 -0.001 0.000 1.149 91 G HN 0.565 nan 8.290 nan 0.000 0.512 92 R N 1.069 121.568 120.500 -0.002 0.000 2.103 92 R HA 0.541 4.881 4.340 -0.000 0.000 0.212 92 R C 1.561 177.860 176.300 -0.002 0.000 1.107 92 R CA 1.173 57.271 56.100 -0.002 0.000 1.025 92 R CB -0.012 30.287 30.300 -0.002 0.000 0.929 92 R HN 2.004 nan 8.270 nan 0.000 0.456 93 A N 2.326 125.145 122.820 -0.003 0.000 1.554 93 A HA -0.125 4.195 4.320 -0.000 0.000 0.210 93 A C -1.396 176.186 177.584 -0.003 0.000 1.250 93 A CA 0.696 52.732 52.037 -0.003 0.000 0.617 93 A CB -1.139 17.859 19.000 -0.003 0.000 1.224 93 A HN 0.486 nan 8.150 nan 0.000 0.190 94 D N 0.924 121.322 120.400 -0.004 0.000 2.217 94 D HA 0.647 5.287 4.640 -0.000 0.000 0.248 94 D C 0.736 177.033 176.300 -0.005 0.000 1.008 94 D CA 0.230 54.228 54.000 -0.004 0.000 0.914 94 D CB 1.346 42.143 40.800 -0.004 0.000 1.182 94 D HN 0.929 nan 8.370 nan 0.000 0.451 95 I N -0.893 119.673 120.570 -0.006 0.000 2.304 95 I HA 0.442 4.612 4.170 -0.000 0.000 0.291 95 I C -0.098 176.014 176.117 -0.009 0.000 1.018 95 I CA -0.758 60.537 61.300 -0.007 0.000 1.260 95 I CB 1.143 39.138 38.000 -0.008 0.000 1.390 95 I HN 0.175 nan 8.210 nan 0.000 0.475 96 I N 6.656 127.221 120.570 -0.009 0.000 2.342 96 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 96 I C -0.134 175.976 176.117 -0.012 0.000 1.010 96 I CA -0.554 60.741 61.300 -0.009 0.000 1.308 96 I CB 0.594 38.590 38.000 -0.007 0.000 1.400 96 I HN 0.653 nan 8.210 nan 0.000 0.488 97 K N 8.285 128.675 120.400 -0.015 0.000 2.273 97 K HA 0.223 4.543 4.320 -0.000 0.000 0.287 97 K C -0.618 175.968 176.600 -0.023 0.000 1.089 97 K CA -0.576 55.698 56.287 -0.021 0.000 0.909 97 K CB 0.565 33.050 32.500 -0.025 0.000 1.123 97 K HN 0.443 nan 8.250 nan 0.000 0.473 98 K N 4.487 124.873 120.400 -0.024 0.000 2.171 98 K HA 0.106 4.426 4.320 -0.000 0.000 0.274 98 K C 0.400 176.979 176.600 -0.037 0.000 1.110 98 K CA -0.285 55.988 56.287 -0.023 0.000 0.952 98 K CB 0.320 32.810 32.500 -0.016 0.000 1.309 98 K HN 0.283 nan 8.250 nan 0.000 0.414 99 R N 0.660 121.136 120.500 -0.040 0.000 2.905 99 R HA 0.076 4.416 4.340 -0.000 0.000 0.273 99 R C 0.835 177.089 176.300 -0.076 0.000 1.033 99 R CA 0.359 56.424 56.100 -0.058 0.000 1.182 99 R CB 0.275 30.547 30.300 -0.048 0.000 1.097 99 R HN 0.511 nan 8.270 nan 0.000 0.504 100 T N -1.322 113.163 114.554 -0.115 0.000 2.762 100 T HA 0.527 4.877 4.350 -0.000 0.000 0.301 100 T C -1.373 173.202 174.700 -0.209 0.000 1.299 100 T CA -0.450 61.561 62.100 -0.150 0.000 1.005 100 T CB 1.311 70.076 68.868 -0.172 0.000 1.377 100 T HN 0.500 nan 8.240 nan 0.000 0.504 101 S N 0.069 115.626 115.700 -0.238 0.000 2.570 101 S HA 0.518 4.988 4.470 -0.000 0.000 0.270 101 S C -1.833 172.624 174.600 -0.238 0.000 1.149 101 S CA -0.782 57.257 58.200 -0.268 0.000 0.837 101 S CB 1.284 64.382 63.200 -0.171 0.000 1.124 101 S HN 0.789 nan 8.310 nan 0.000 0.465 102 H N 0.756 119.762 119.070 -0.107 0.000 2.786 102 H HA 0.452 5.008 4.556 -0.000 0.000 0.284 102 H C -0.859 174.363 175.328 -0.178 0.000 1.104 102 H CA -0.526 55.461 56.048 -0.101 0.000 1.339 102 H CB 0.465 30.178 29.762 -0.081 0.000 1.427 102 H HN 0.356 nan 8.280 nan 0.000 0.497 103 I N 3.256 123.790 120.570 -0.061 0.000 2.325 103 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 103 I C 0.113 176.136 176.117 -0.157 0.000 1.019 103 I CA -0.182 61.038 61.300 -0.132 0.000 1.302 103 I CB 1.048 38.994 38.000 -0.090 0.000 1.401 103 I HN 0.447 nan 8.210 nan 0.000 0.485 104 T N 5.698 120.086 114.554 -0.276 0.000 2.823 104 T HA 0.680 5.030 4.350 -0.000 0.000 0.279 104 T C -0.193 174.463 174.700 -0.074 0.000 0.998 104 T CA -0.626 61.346 62.100 -0.214 0.000 0.994 104 T CB 2.067 70.723 68.868 -0.353 0.000 0.960 104 T HN 0.261 nan 8.240 nan 0.000 0.448 105 V N 3.686 123.590 119.914 -0.016 0.000 2.841 105 V HA 0.692 4.812 4.120 -0.000 0.000 0.310 105 V C -0.647 175.447 176.094 0.000 0.000 1.090 105 V CA -1.129 61.174 62.300 0.005 0.000 0.930 105 V CB 1.796 33.608 31.823 -0.019 0.000 1.014 105 V HN 0.955 nan 8.190 nan 0.000 0.425 106 I N 2.461 123.021 120.570 -0.017 0.000 2.571 106 I HA 0.646 4.816 4.170 -0.000 0.000 0.289 106 I C -1.031 175.013 176.117 -0.121 0.000 1.115 106 I CA -0.704 60.562 61.300 -0.056 0.000 1.045 106 I CB 1.804 39.783 38.000 -0.036 0.000 1.238 106 I HN 0.260 nan 8.210 nan 0.000 0.424 107 L N 4.228 125.373 121.223 -0.129 0.000 2.687 107 L HA 1.007 5.347 4.340 -0.000 0.000 0.252 107 L C 0.656 177.439 176.870 -0.145 0.000 1.115 107 L CA -0.542 54.193 54.840 -0.176 0.000 0.893 107 L CB 0.422 42.426 42.059 -0.090 0.000 1.670 107 L HN 0.960 nan 8.230 nan 0.000 0.531 108 G N -0.925 107.854 108.800 -0.034 0.000 2.550 108 G HA2 0.423 4.383 3.960 -0.000 0.000 0.293 108 G HA3 0.423 4.383 3.960 -0.000 0.000 0.293 108 G C -1.251 173.872 174.900 0.372 0.000 1.402 108 G CA -0.399 44.811 45.100 0.183 0.000 0.784 108 G HN 0.608 nan 8.290 nan 0.000 0.482 109 E N 0.297 120.635 120.200 0.231 0.000 2.359 109 E HA 0.456 4.806 4.350 -0.000 0.000 0.255 109 E C -0.323 176.215 176.600 -0.104 0.000 1.191 109 E CA -0.374 56.078 56.400 0.088 0.000 0.952 109 E CB 1.094 30.819 29.700 0.042 0.000 1.152 109 E HN 0.241 nan 8.360 nan 0.000 0.496 110 K N 0.117 120.438 120.400 -0.131 0.000 2.894 110 K HA 0.217 4.537 4.320 -0.000 0.000 0.325 110 K C 0.706 177.179 176.600 -0.211 0.000 0.984 110 K CA -0.442 55.691 56.287 -0.257 0.000 1.266 110 K CB -0.715 31.769 32.500 -0.026 0.000 1.423 110 K HN 0.494 nan 8.250 nan 0.000 0.614 111 H N -0.792 118.196 119.070 -0.136 0.000 2.540 111 H HA 0.041 4.597 4.556 -0.000 0.000 0.383 111 H C 1.419 176.712 175.328 -0.059 0.000 1.859 111 H CA 0.944 56.936 56.048 -0.093 0.000 1.451 111 H CB -0.245 29.474 29.762 -0.071 0.000 1.584 111 H HN 0.680 nan 8.280 nan 0.000 0.575 112 G N -0.566 108.302 108.800 0.114 0.000 2.830 112 G HA2 0.234 4.194 3.960 -0.000 0.000 0.172 112 G HA3 0.234 4.194 3.960 -0.000 0.000 0.172 112 G C 0.638 175.561 174.900 0.039 0.000 1.782 112 G CA 0.398 45.528 45.100 0.049 0.000 0.900 112 G HN 0.769 nan 8.290 nan 0.000 0.389 113 K N 0.000 120.414 120.400 0.024 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.293 56.287 0.010 0.000 0.838 113 K CB 0.000 32.503 32.500 0.004 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543