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 2wrj_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 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 E N 2.311 122.496 120.200 -0.025 0.000 2.537 2 E HA 0.705 5.055 4.350 -0.000 0.000 0.301 2 E C -1.916 174.557 176.600 -0.211 0.000 0.990 2 E CA -1.030 55.323 56.400 -0.079 0.000 0.828 2 E CB 0.925 30.596 29.700 -0.048 0.000 1.243 2 E HN 0.917 nan 8.360 nan 0.000 0.414 3 A N 2.993 125.666 122.820 -0.245 0.000 2.301 3 A HA 0.570 4.890 4.320 -0.000 0.000 0.312 3 A C -0.245 177.228 177.584 -0.186 0.000 1.182 3 A CA -0.623 51.206 52.037 -0.347 0.000 0.826 3 A CB 1.235 20.062 19.000 -0.289 0.000 1.134 3 A HN 0.617 nan 8.150 nan 0.000 0.501 4 K N 1.131 121.436 120.400 -0.158 0.000 2.240 4 K HA 0.764 5.084 4.320 -0.000 0.000 0.237 4 K C 0.347 176.913 176.600 -0.057 0.000 1.027 4 K CA 0.137 56.378 56.287 -0.077 0.000 0.937 4 K CB 1.430 33.901 32.500 -0.048 0.000 1.171 4 K HN 0.775 nan 8.250 nan 0.000 0.479 5 A N 0.871 123.665 122.820 -0.042 0.000 2.597 5 A HA 0.571 4.891 4.320 -0.000 0.000 0.191 5 A C -0.773 176.781 177.584 -0.050 0.000 1.336 5 A CA -0.347 51.663 52.037 -0.043 0.000 1.516 5 A CB 0.025 18.998 19.000 -0.045 0.000 1.849 5 A HN 0.720 nan 8.150 nan 0.000 0.640 6 I N -1.431 119.100 120.570 -0.064 0.000 7.121 6 I HA -0.012 4.158 4.170 -0.000 0.000 0.127 6 I C -0.455 175.619 176.117 -0.072 0.000 1.835 6 I CA 0.442 61.692 61.300 -0.082 0.000 2.037 6 I CB -0.785 37.164 38.000 -0.086 0.000 3.599 6 I HN 1.054 nan 8.210 nan 0.000 0.169 7 A N 7.620 130.400 122.820 -0.067 0.000 2.842 7 A HA 0.643 4.963 4.320 -0.000 0.000 0.339 7 A C 0.218 177.787 177.584 -0.025 0.000 1.177 7 A CA -0.566 51.440 52.037 -0.053 0.000 0.797 7 A CB 0.542 19.513 19.000 -0.049 0.000 1.094 7 A HN 0.627 nan 8.150 nan 0.000 0.474 8 R N 0.159 120.642 120.500 -0.030 0.000 2.801 8 R HA 0.234 4.574 4.340 -0.000 0.000 0.273 8 R C -0.617 175.848 176.300 0.275 0.000 1.080 8 R CA -0.283 55.867 56.100 0.084 0.000 1.197 8 R CB 0.074 30.262 30.300 -0.186 0.000 1.109 8 R HN 0.583 nan 8.270 nan 0.000 0.535 9 Y N -0.416 120.031 120.300 0.245 0.000 2.984 9 Y HA -0.210 4.340 4.550 -0.000 0.000 0.193 9 Y C 1.004 176.877 175.900 -0.045 0.000 1.413 9 Y CA 0.054 58.202 58.100 0.080 0.000 0.832 9 Y CB -1.731 36.753 38.460 0.040 0.000 1.314 9 Y HN 0.383 nan 8.280 nan 0.000 0.386 10 V N 0.270 120.180 119.914 -0.007 0.000 2.500 10 V HA -0.009 4.111 4.120 -0.000 0.000 0.243 10 V C 1.673 177.624 176.094 -0.239 0.000 1.039 10 V CA 1.189 63.341 62.300 -0.247 0.000 1.053 10 V CB -0.134 31.423 31.823 -0.442 0.000 0.695 10 V HN 0.706 nan 8.190 nan 0.000 0.463 11 R N 0.072 120.482 120.500 -0.149 0.000 3.078 11 R HA -0.086 4.254 4.340 -0.000 0.000 0.264 11 R C -1.063 175.207 176.300 -0.049 0.000 1.049 11 R CA 0.491 56.544 56.100 -0.078 0.000 0.689 11 R CB -1.606 28.685 30.300 -0.014 0.000 1.286 11 R HN 0.580 nan 8.270 nan 0.000 0.390 12 I N -0.412 120.115 120.570 -0.072 0.000 2.828 12 I HA 0.240 4.410 4.170 -0.000 0.000 0.295 12 I C -0.371 175.725 176.117 -0.035 0.000 1.459 12 I CA -0.441 60.855 61.300 -0.005 0.000 1.015 12 I CB 2.139 40.175 38.000 0.061 0.000 1.345 12 I HN 0.230 nan 8.210 nan 0.000 0.449 13 S N 5.817 121.511 115.700 -0.010 0.000 2.562 13 S HA 0.315 4.785 4.470 -0.000 0.000 0.281 13 S C -1.889 172.695 174.600 -0.027 0.000 1.333 13 S CA -0.754 57.431 58.200 -0.025 0.000 1.052 13 S CB 1.222 64.415 63.200 -0.011 0.000 0.884 13 S HN 0.467 nan 8.310 nan 0.000 0.506 14 P HA -0.080 nan 4.420 nan 0.000 0.210 14 P C 1.363 178.655 177.300 -0.014 0.000 1.189 14 P CA 1.358 64.433 63.100 -0.041 0.000 0.920 14 P CB 0.033 31.701 31.700 -0.053 0.000 0.782 15 R N -0.012 120.483 120.500 -0.009 0.000 2.153 15 R HA -0.211 4.129 4.340 -0.000 0.000 0.252 15 R C 2.218 178.525 176.300 0.012 0.000 1.158 15 R CA 1.714 57.816 56.100 0.003 0.000 0.975 15 R CB -0.596 29.704 30.300 0.001 0.000 0.871 15 R HN 0.292 nan 8.270 nan 0.000 0.450 16 K N 0.031 120.440 120.400 0.014 0.000 2.002 16 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 16 K C 2.142 178.766 176.600 0.041 0.000 1.048 16 K CA 1.728 58.032 56.287 0.029 0.000 0.930 16 K CB -0.159 32.363 32.500 0.036 0.000 0.714 16 K HN 0.015 nan 8.250 nan 0.000 0.438 17 V N 1.386 121.325 119.914 0.041 0.000 2.270 17 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 17 V C 2.050 178.168 176.094 0.040 0.000 1.043 17 V CA 1.597 63.929 62.300 0.053 0.000 1.014 17 V CB -0.643 31.206 31.823 0.043 0.000 0.645 17 V HN 0.273 nan 8.190 nan 0.000 0.447 18 R N -0.214 120.302 120.500 0.026 0.000 2.228 18 R HA -0.254 4.086 4.340 -0.000 0.000 0.259 18 R C 2.087 178.407 176.300 0.033 0.000 1.183 18 R CA 1.475 57.592 56.100 0.028 0.000 1.002 18 R CB -0.734 29.581 30.300 0.025 0.000 0.879 18 R HN 0.326 nan 8.270 nan 0.000 0.467 19 L N 0.005 121.248 121.223 0.033 0.000 2.079 19 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 19 L C 2.365 179.257 176.870 0.037 0.000 1.081 19 L CA 1.558 56.418 54.840 0.033 0.000 0.752 19 L CB -0.464 41.614 42.059 0.033 0.000 0.896 19 L HN 0.152 nan 8.230 nan 0.000 0.433 20 V N -5.340 114.600 119.914 0.043 0.000 2.331 20 V HA -0.065 4.055 4.120 -0.000 0.000 0.242 20 V C 2.165 178.283 176.094 0.040 0.000 1.034 20 V CA 0.979 63.306 62.300 0.045 0.000 1.027 20 V CB -1.012 30.843 31.823 0.054 0.000 0.667 20 V HN 0.086 nan 8.190 nan 0.000 0.457 21 V N 1.662 121.600 119.914 0.040 0.000 2.794 21 V HA -0.238 3.882 4.120 -0.000 0.000 0.260 21 V C 2.111 178.229 176.094 0.040 0.000 1.103 21 V CA 2.496 64.819 62.300 0.037 0.000 1.125 21 V CB -0.984 30.860 31.823 0.035 0.000 0.702 21 V HN 0.630 nan 8.190 nan 0.000 0.494 22 D N -1.468 118.955 120.400 0.038 0.000 2.392 22 D HA 0.064 4.704 4.640 -0.000 0.000 0.206 22 D C 1.580 177.900 176.300 0.033 0.000 1.046 22 D CA 0.099 54.121 54.000 0.036 0.000 0.865 22 D CB 0.289 41.110 40.800 0.034 0.000 0.969 22 D HN 0.335 nan 8.370 nan 0.000 0.509 23 L N 1.036 122.279 121.223 0.034 0.000 2.552 23 L HA 0.132 4.472 4.340 -0.000 0.000 0.227 23 L C 1.576 178.467 176.870 0.035 0.000 1.146 23 L CA 0.847 55.707 54.840 0.034 0.000 0.858 23 L CB -0.137 41.944 42.059 0.037 0.000 0.969 23 L HN 0.091 nan 8.230 nan 0.000 0.451 24 I N -4.605 115.985 120.570 0.033 0.000 4.323 24 I HA 0.200 4.370 4.170 -0.000 0.000 0.328 24 I C 1.138 177.271 176.117 0.026 0.000 1.310 24 I CA -0.494 60.825 61.300 0.031 0.000 1.186 24 I CB -0.255 37.760 38.000 0.025 0.000 1.130 24 I HN -0.080 nan 8.210 nan 0.000 0.411 25 R N 3.364 123.879 120.500 0.025 0.000 2.976 25 R HA 0.097 4.437 4.340 -0.000 0.000 0.354 25 R C 0.640 176.957 176.300 0.029 0.000 0.794 25 R CA 1.365 57.476 56.100 0.018 0.000 1.085 25 R CB -0.674 29.640 30.300 0.024 0.000 0.896 25 R HN 0.714 nan 8.270 nan 0.000 0.393 26 G N 3.337 112.152 108.800 0.025 0.000 2.356 26 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.233 26 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.233 26 G C -0.554 174.433 174.900 0.145 0.000 1.105 26 G CA -0.077 45.083 45.100 0.101 0.000 0.861 26 G HN 0.595 nan 8.290 nan 0.000 0.493 27 K N 0.080 120.558 120.400 0.129 0.000 2.502 27 K HA 0.614 4.934 4.320 -0.000 0.000 0.257 27 K C 0.722 177.413 176.600 0.150 0.000 0.938 27 K CA -0.246 56.117 56.287 0.128 0.000 0.819 27 K CB 1.772 34.319 32.500 0.078 0.000 1.333 27 K HN 0.620 nan 8.250 nan 0.000 0.434 28 S N 1.609 117.394 115.700 0.143 0.000 2.561 28 S HA -0.081 4.389 4.470 -0.000 0.000 0.294 28 S C 1.142 175.801 174.600 0.099 0.000 1.294 28 S CA -0.368 57.914 58.200 0.137 0.000 1.055 28 S CB 0.405 63.661 63.200 0.093 0.000 0.819 28 S HN 0.644 nan 8.310 nan 0.000 0.503 29 L N 1.557 122.837 121.223 0.094 0.000 2.349 29 L HA -0.082 4.258 4.340 -0.000 0.000 0.220 29 L C 2.228 179.127 176.870 0.048 0.000 1.130 29 L CA 1.982 56.856 54.840 0.056 0.000 0.791 29 L CB -1.049 41.039 42.059 0.049 0.000 0.918 29 L HN 1.009 nan 8.230 nan 0.000 0.444 30 E N -0.247 119.986 120.200 0.054 0.000 2.001 30 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 30 E C 1.886 178.515 176.600 0.049 0.000 0.994 30 E CA 1.427 57.855 56.400 0.047 0.000 0.815 30 E CB -0.169 29.559 29.700 0.046 0.000 0.770 30 E HN 0.642 nan 8.360 nan 0.000 0.453 31 E N 0.633 120.865 120.200 0.053 0.000 2.086 31 E HA -0.285 4.065 4.350 -0.000 0.000 0.200 31 E C 2.052 178.684 176.600 0.052 0.000 1.012 31 E CA 1.265 57.698 56.400 0.054 0.000 0.812 31 E CB -0.315 29.418 29.700 0.055 0.000 0.743 31 E HN 0.394 nan 8.360 nan 0.000 0.453 32 A N 1.619 124.468 122.820 0.047 0.000 1.863 32 A HA -0.338 3.982 4.320 -0.000 0.000 0.218 32 A C 2.085 179.689 177.584 0.033 0.000 1.233 32 A CA 2.346 54.405 52.037 0.037 0.000 0.655 32 A CB -0.838 18.177 19.000 0.026 0.000 0.839 32 A HN 0.159 nan 8.150 nan 0.000 0.454 33 R N -0.554 119.963 120.500 0.028 0.000 2.154 33 R HA -0.189 4.151 4.340 -0.000 0.000 0.248 33 R C 1.821 178.142 176.300 0.034 0.000 1.155 33 R CA 1.760 57.872 56.100 0.019 0.000 0.979 33 R CB -0.456 29.854 30.300 0.016 0.000 0.869 33 R HN 0.662 nan 8.270 nan 0.000 0.452 34 N N -0.150 118.590 118.700 0.066 0.000 2.300 34 N HA -0.048 4.692 4.740 -0.000 0.000 0.179 34 N C 1.439 177.033 175.510 0.141 0.000 1.016 34 N CA 0.764 53.888 53.050 0.122 0.000 0.876 34 N CB 0.019 38.576 38.487 0.116 0.000 0.979 34 N HN 0.060 nan 8.380 nan 0.000 0.432 35 I N 0.986 121.610 120.570 0.090 0.000 2.094 35 I HA -0.149 4.021 4.170 -0.000 0.000 0.234 35 I C 1.993 178.154 176.117 0.073 0.000 1.063 35 I CA 1.057 62.408 61.300 0.084 0.000 1.328 35 I CB -1.267 36.768 38.000 0.059 0.000 1.058 35 I HN 0.118 nan 8.210 nan 0.000 0.400 36 L N 0.147 121.395 121.223 0.041 0.000 2.261 36 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 36 L C 2.637 179.498 176.870 -0.016 0.000 1.114 36 L CA 0.879 55.730 54.840 0.018 0.000 0.777 36 L CB -0.856 41.205 42.059 0.003 0.000 0.910 36 L HN 0.270 nan 8.230 nan 0.000 0.440 37 R N 1.049 121.533 120.500 -0.026 0.000 2.070 37 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 37 R C 0.382 176.500 176.300 -0.304 0.000 1.138 37 R CA 1.671 57.666 56.100 -0.176 0.000 0.936 37 R CB -0.455 29.761 30.300 -0.140 0.000 0.839 37 R HN 0.271 nan 8.270 nan 0.000 0.429 38 Y N 0.119 120.428 120.300 0.015 0.000 2.806 38 Y HA 0.397 4.947 4.550 -0.000 0.000 0.364 38 Y C -0.755 175.154 175.900 0.015 0.000 1.101 38 Y CA -0.425 57.683 58.100 0.014 0.000 1.256 38 Y CB 1.039 39.506 38.460 0.011 0.000 1.363 38 Y HN -0.117 nan 8.280 nan 0.000 0.592 39 T N 0.797 115.412 114.554 0.102 0.000 2.881 39 T HA 0.165 4.515 4.350 -0.000 0.000 0.291 39 T C -0.262 174.470 174.700 0.053 0.000 0.990 39 T CA -0.900 61.246 62.100 0.077 0.000 0.976 39 T CB 0.494 69.399 68.868 0.061 0.000 0.970 39 T HN 0.212 nan 8.240 nan 0.000 0.438 40 N N 4.239 122.970 118.700 0.051 0.000 2.671 40 N HA 0.212 4.952 4.740 -0.000 0.000 0.274 40 N C -0.710 174.818 175.510 0.030 0.000 1.188 40 N CA 0.154 53.225 53.050 0.036 0.000 1.065 40 N CB 0.053 38.561 38.487 0.035 0.000 1.415 40 N HN 0.250 nan 8.380 nan 0.000 0.511 41 K N 0.532 120.949 120.400 0.028 0.000 2.579 41 K HA 0.089 4.409 4.320 -0.000 0.000 0.257 41 K C 0.209 176.828 176.600 0.033 0.000 0.950 41 K CA -0.486 55.821 56.287 0.034 0.000 0.862 41 K CB 1.256 33.784 32.500 0.047 0.000 1.317 41 K HN 0.243 nan 8.250 nan 0.000 0.436 42 R N 1.191 121.706 120.500 0.026 0.000 2.355 42 R HA -0.089 4.251 4.340 -0.000 0.000 0.219 42 R C 1.234 177.582 176.300 0.080 0.000 1.107 42 R CA 1.996 58.099 56.100 0.005 0.000 1.021 42 R CB -0.058 30.250 30.300 0.012 0.000 0.852 42 R HN 0.767 nan 8.270 nan 0.000 0.475 43 G N 0.028 108.901 108.800 0.122 0.000 2.396 43 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.214 43 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.214 43 G C 1.445 176.447 174.900 0.169 0.000 1.166 43 G CA 0.561 45.774 45.100 0.189 0.000 0.793 43 G HN 0.413 nan 8.290 nan 0.000 0.533 44 A N 0.849 123.730 122.820 0.101 0.000 1.870 44 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 44 A C 2.113 179.740 177.584 0.073 0.000 1.286 44 A CA 2.252 54.333 52.037 0.072 0.000 0.682 44 A CB -1.384 17.644 19.000 0.047 0.000 0.844 44 A HN 0.670 nan 8.150 nan 0.000 0.460 45 Y N -0.506 119.745 120.300 -0.081 0.000 2.024 45 Y HA -0.377 4.173 4.550 0.000 0.000 0.257 45 Y C 2.044 177.902 175.900 -0.070 0.000 1.233 45 Y CA 2.700 60.711 58.100 -0.149 0.000 1.087 45 Y CB -0.907 37.359 38.460 -0.324 0.000 0.905 45 Y HN 0.282 nan 8.280 nan 0.000 0.503 46 F N -0.536 119.441 119.950 0.045 0.000 2.095 46 F HA -0.214 4.313 4.527 0.000 0.000 0.298 46 F C 2.506 178.231 175.800 -0.124 0.000 1.104 46 F CA 1.664 59.616 58.000 -0.079 0.000 1.232 46 F CB -1.278 37.779 39.000 0.095 0.000 0.987 46 F HN -0.038 nan 8.300 nan 0.000 0.475 47 V N -0.563 119.435 119.914 0.139 0.000 3.078 47 V HA -0.174 3.946 4.120 -0.000 0.000 0.265 47 V C 2.176 178.263 176.094 -0.012 0.000 1.122 47 V CA 1.341 63.672 62.300 0.051 0.000 1.141 47 V CB -1.112 30.745 31.823 0.057 0.000 0.735 47 V HN 0.348 nan 8.190 nan 0.000 0.498 48 A N 0.132 122.914 122.820 -0.062 0.000 1.901 48 A HA -0.043 4.277 4.320 -0.000 0.000 0.210 48 A C 2.209 179.716 177.584 -0.127 0.000 1.208 48 A CA 1.156 53.141 52.037 -0.088 0.000 0.644 48 A CB -0.302 18.638 19.000 -0.100 0.000 0.863 48 A HN 0.445 nan 8.150 nan 0.000 0.454 49 K N -0.073 120.188 120.400 -0.230 0.000 2.152 49 K HA -0.111 4.209 4.320 -0.000 0.000 0.206 49 K C 1.673 178.209 176.600 -0.107 0.000 1.048 49 K CA 1.698 57.849 56.287 -0.227 0.000 0.933 49 K CB -0.268 31.992 32.500 -0.401 0.000 0.721 49 K HN 0.208 nan 8.250 nan 0.000 0.447 50 V N 0.812 120.684 119.914 -0.070 0.000 2.535 50 V HA -0.105 4.015 4.120 -0.000 0.000 0.246 50 V C 1.918 177.985 176.094 -0.044 0.000 1.045 50 V CA 1.085 63.359 62.300 -0.044 0.000 1.058 50 V CB -0.215 31.590 31.823 -0.031 0.000 0.689 50 V HN 0.471 nan 8.190 nan 0.000 0.461 51 L N 0.071 121.267 121.223 -0.044 0.000 2.083 51 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 51 L C 2.363 179.211 176.870 -0.036 0.000 1.083 51 L CA 2.375 57.193 54.840 -0.038 0.000 0.752 51 L CB -0.743 41.297 42.059 -0.032 0.000 0.899 51 L HN 0.410 nan 8.230 nan 0.000 0.433 52 E N -0.560 119.615 120.200 -0.042 0.000 2.158 52 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 52 E C 2.305 178.889 176.600 -0.026 0.000 0.982 52 E CA 1.088 57.469 56.400 -0.033 0.000 0.823 52 E CB -0.035 29.642 29.700 -0.038 0.000 0.766 52 E HN 0.389 nan 8.360 nan 0.000 0.468 53 S N -0.863 114.818 115.700 -0.031 0.000 2.474 53 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 53 S C 1.734 176.321 174.600 -0.021 0.000 0.997 53 S CA 0.963 59.149 58.200 -0.023 0.000 0.949 53 S CB -0.049 63.135 63.200 -0.026 0.000 0.766 53 S HN 0.301 nan 8.310 nan 0.000 0.517 54 A N 0.044 122.847 122.820 -0.028 0.000 2.095 54 A HA 0.665 4.985 4.320 -0.000 0.000 0.212 54 A C 2.153 179.720 177.584 -0.029 0.000 1.162 54 A CA 0.823 52.839 52.037 -0.034 0.000 0.753 54 A CB -0.597 18.377 19.000 -0.043 0.000 0.840 54 A HN 0.633 nan 8.150 nan 0.000 0.468 55 A N -0.303 122.505 122.820 -0.019 0.000 2.030 55 A HA 0.467 4.787 4.320 -0.000 0.000 0.215 55 A C 2.301 179.887 177.584 0.004 0.000 1.164 55 A CA 1.295 53.327 52.037 -0.008 0.000 0.697 55 A CB -0.605 18.392 19.000 -0.004 0.000 0.827 55 A HN 0.746 nan 8.150 nan 0.000 0.457 56 A N 1.110 123.932 122.820 0.003 0.000 1.841 56 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 56 A C 1.694 179.294 177.584 0.027 0.000 1.195 56 A CA 1.513 53.557 52.037 0.012 0.000 0.611 56 A CB -0.956 18.048 19.000 0.006 0.000 0.835 56 A HN 0.657 nan 8.150 nan 0.000 0.443 57 N N 0.034 118.751 118.700 0.028 0.000 2.651 57 N HA -0.017 4.723 4.740 -0.000 0.000 0.193 57 N C 1.485 177.052 175.510 0.095 0.000 1.149 57 N CA 0.461 53.550 53.050 0.064 0.000 0.933 57 N CB -0.094 38.425 38.487 0.052 0.000 0.974 57 N HN 0.568 nan 8.380 nan 0.000 0.448 58 A N 0.354 123.201 122.820 0.046 0.000 1.887 58 A HA 0.083 4.403 4.320 -0.000 0.000 0.210 58 A C 1.665 179.295 177.584 0.077 0.000 1.221 58 A CA 0.382 52.445 52.037 0.043 0.000 0.635 58 A CB -0.085 18.918 19.000 0.004 0.000 0.881 58 A HN 0.098 nan 8.150 nan 0.000 0.456 59 V N 1.683 121.628 119.914 0.053 0.000 3.413 59 V HA 0.064 4.184 4.120 -0.000 0.000 0.344 59 V C 1.026 177.146 176.094 0.045 0.000 1.225 59 V CA 0.979 63.307 62.300 0.047 0.000 1.324 59 V CB -1.177 30.666 31.823 0.033 0.000 1.161 59 V HN 0.679 nan 8.190 nan 0.000 0.432 60 N N 0.044 118.781 118.700 0.061 0.000 2.994 60 N HA 0.041 4.781 4.740 -0.000 0.000 0.287 60 N C 1.233 176.769 175.510 0.043 0.000 0.846 60 N CA 0.524 53.602 53.050 0.046 0.000 1.256 60 N CB 0.257 38.768 38.487 0.040 0.000 1.330 60 N HN 0.331 nan 8.380 nan 0.000 1.205 61 N N -0.866 117.884 118.700 0.083 0.000 2.300 61 N HA -0.044 4.696 4.740 -0.000 0.000 0.179 61 N C 0.147 175.570 175.510 -0.145 0.000 1.016 61 N CA 0.858 53.906 53.050 -0.004 0.000 0.876 61 N CB 0.177 38.696 38.487 0.053 0.000 0.979 61 N HN 0.334 nan 8.380 nan 0.000 0.432 62 H N 0.098 119.171 119.070 0.006 0.000 2.784 62 H HA 0.062 4.618 4.556 -0.000 0.000 0.273 62 H C -0.789 174.546 175.328 0.012 0.000 1.112 62 H CA -0.551 55.502 56.048 0.009 0.000 1.162 62 H CB -0.021 29.747 29.762 0.010 0.000 1.586 62 H HN 0.170 nan 8.280 nan 0.000 0.548 63 D N 1.406 121.873 120.400 0.112 0.000 7.523 63 D HA -0.269 4.371 4.640 -0.000 0.000 0.161 63 D C 0.159 176.502 176.300 0.072 0.000 1.058 63 D CA 0.728 54.770 54.000 0.070 0.000 0.928 63 D CB -0.225 40.599 40.800 0.040 0.000 1.565 63 D HN 0.496 nan 8.370 nan 0.000 0.890 64 M N 1.584 121.225 119.600 0.068 0.000 2.416 64 M HA 0.172 4.652 4.480 -0.000 0.000 0.337 64 M C 0.023 176.355 176.300 0.052 0.000 1.074 64 M CA -0.777 54.560 55.300 0.062 0.000 0.968 64 M CB 0.535 33.175 32.600 0.067 0.000 1.472 64 M HN 0.408 nan 8.290 nan 0.000 0.539 65 L N 1.666 122.915 121.223 0.044 0.000 2.626 65 L HA -0.188 4.152 4.340 -0.000 0.000 0.619 65 L C 0.875 177.771 176.870 0.042 0.000 1.001 65 L CA 0.676 55.539 54.840 0.038 0.000 1.326 65 L CB -0.405 41.675 42.059 0.036 0.000 1.890 65 L HN 0.581 nan 8.230 nan 0.000 0.909 66 E N 2.535 122.757 120.200 0.037 0.000 2.049 66 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 66 E C 0.950 177.577 176.600 0.045 0.000 1.007 66 E CA 2.105 58.528 56.400 0.039 0.000 0.809 66 E CB 0.058 29.776 29.700 0.031 0.000 0.749 66 E HN 0.880 nan 8.360 nan 0.000 0.450 67 D N -0.039 120.384 120.400 0.038 0.000 2.292 67 D HA -0.201 4.439 4.640 -0.000 0.000 0.205 67 D C 0.951 177.280 176.300 0.049 0.000 0.994 67 D CA 1.006 55.029 54.000 0.038 0.000 0.897 67 D CB -0.247 40.569 40.800 0.027 0.000 0.907 67 D HN 0.236 nan 8.370 nan 0.000 0.467 68 R N 0.068 120.603 120.500 0.057 0.000 2.831 68 R HA 0.322 4.662 4.340 -0.000 0.000 0.337 68 R C -0.105 176.263 176.300 0.115 0.000 1.200 68 R CA -0.181 55.962 56.100 0.071 0.000 1.088 68 R CB 0.353 30.689 30.300 0.060 0.000 1.397 68 R HN 0.081 nan 8.270 nan 0.000 0.581 69 L N 1.038 122.336 121.223 0.126 0.000 2.325 69 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 69 L C -0.517 176.506 176.870 0.255 0.000 1.023 69 L CA -1.131 53.812 54.840 0.172 0.000 0.811 69 L CB 1.139 43.253 42.059 0.091 0.000 1.249 69 L HN 0.167 nan 8.230 nan 0.000 0.431 70 Y N -0.132 120.174 120.300 0.011 0.000 2.592 70 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 70 Y C -1.189 174.715 175.900 0.007 0.000 1.136 70 Y CA -1.509 56.598 58.100 0.011 0.000 1.042 70 Y CB 1.078 39.545 38.460 0.011 0.000 1.325 70 Y HN 0.088 nan 8.280 nan 0.000 0.457 71 V N 5.104 124.859 119.914 -0.266 0.000 2.403 71 V HA 0.030 4.150 4.120 -0.000 0.000 0.265 71 V C 1.188 176.926 176.094 -0.593 0.000 1.034 71 V CA 0.170 62.268 62.300 -0.337 0.000 1.036 71 V CB 0.437 32.187 31.823 -0.122 0.000 1.032 71 V HN 0.968 nan 8.190 nan 0.000 0.478 72 K N 4.348 124.292 120.400 -0.760 0.000 1.963 72 K HA 0.084 4.404 4.320 -0.000 0.000 0.216 72 K C 0.710 177.178 176.600 -0.220 0.000 1.045 72 K CA 1.527 57.450 56.287 -0.607 0.000 0.954 72 K CB 0.069 32.345 32.500 -0.372 0.000 0.732 72 K HN 0.763 nan 8.250 nan 0.000 0.442 73 A N -0.416 122.318 122.820 -0.143 0.000 2.475 73 A HA 0.727 5.047 4.320 -0.000 0.000 0.301 73 A C -1.584 176.010 177.584 0.015 0.000 1.059 73 A CA -0.478 51.522 52.037 -0.061 0.000 0.710 73 A CB 2.036 20.988 19.000 -0.080 0.000 1.288 73 A HN 0.431 nan 8.150 nan 0.000 0.408 74 A N 0.539 123.408 122.820 0.081 0.000 2.515 74 A HA 1.028 5.348 4.320 -0.000 0.000 0.296 74 A C -1.206 176.586 177.584 0.347 0.000 1.094 74 A CA -0.422 51.734 52.037 0.197 0.000 0.718 74 A CB 1.372 20.421 19.000 0.082 0.000 1.307 74 A HN 2.292 nan 8.150 nan 0.000 0.408 75 Y N -2.620 117.673 120.300 -0.012 0.000 2.717 75 Y HA 0.565 5.115 4.550 0.000 0.000 0.345 75 Y C -1.771 174.132 175.900 0.004 0.000 1.187 75 Y CA -1.425 56.673 58.100 -0.003 0.000 1.128 75 Y CB 0.563 39.021 38.460 -0.003 0.000 1.360 75 Y HN 1.403 nan 8.280 nan 0.000 0.467 76 V N 3.205 123.084 119.914 -0.058 0.000 2.488 76 V HA 0.513 4.633 4.120 -0.000 0.000 0.293 76 V C -1.339 174.707 176.094 -0.081 0.000 1.027 76 V CA -0.322 61.887 62.300 -0.152 0.000 0.862 76 V CB 1.175 32.949 31.823 -0.083 0.000 1.008 76 V HN 0.871 nan 8.190 nan 0.000 0.428 77 D N 4.350 124.690 120.400 -0.100 0.000 2.304 77 D HA 0.239 4.879 4.640 -0.000 0.000 0.247 77 D C -0.036 176.188 176.300 -0.127 0.000 1.089 77 D CA 0.133 54.111 54.000 -0.037 0.000 0.910 77 D CB 1.986 42.807 40.800 0.034 0.000 1.199 77 D HN 0.835 nan 8.370 nan 0.000 0.426 78 E N 0.376 120.493 120.200 -0.138 0.000 2.366 78 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 78 E C -0.115 176.259 176.600 -0.378 0.000 1.051 78 E CA -0.671 55.595 56.400 -0.222 0.000 0.884 78 E CB 0.841 30.458 29.700 -0.138 0.000 1.006 78 E HN 0.443 nan 8.360 nan 0.000 0.417 79 G N 2.884 111.372 108.800 -0.519 0.000 2.601 79 G HA2 0.386 4.346 3.960 -0.000 0.000 0.317 79 G HA3 0.386 4.346 3.960 -0.000 0.000 0.317 79 G C -2.432 172.276 174.900 -0.320 0.000 1.246 79 G CA -1.502 43.229 45.100 -0.614 0.000 1.012 79 G HN 0.566 nan 8.290 nan 0.000 0.494 80 P HA 0.180 nan 4.420 nan 0.000 0.260 80 P C 0.033 177.219 177.300 -0.190 0.000 1.185 80 P CA 0.259 63.243 63.100 -0.194 0.000 0.763 80 P CB 0.581 32.162 31.700 -0.198 0.000 0.776 81 A N 4.834 127.575 122.820 -0.132 0.000 2.371 81 A HA 0.384 4.704 4.320 -0.000 0.000 0.257 81 A C -0.000 177.530 177.584 -0.089 0.000 1.089 81 A CA -0.441 51.532 52.037 -0.107 0.000 0.794 81 A CB -0.100 18.852 19.000 -0.080 0.000 1.029 81 A HN 0.488 nan 8.150 nan 0.000 0.488 82 L N 3.103 124.280 121.223 -0.077 0.000 2.257 82 L HA 0.296 4.636 4.340 -0.000 0.000 0.290 82 L C 0.309 177.155 176.870 -0.040 0.000 1.044 82 L CA -0.086 54.720 54.840 -0.057 0.000 0.810 82 L CB 0.840 42.869 42.059 -0.050 0.000 1.193 82 L HN 0.484 nan 8.230 nan 0.000 0.425 83 K N 4.536 124.916 120.400 -0.034 0.000 2.270 83 K HA 0.533 4.853 4.320 -0.000 0.000 0.276 83 K C -0.212 176.377 176.600 -0.019 0.000 1.023 83 K CA -0.429 55.843 56.287 -0.025 0.000 0.955 83 K CB 1.106 33.593 32.500 -0.022 0.000 0.975 83 K HN 0.382 nan 8.250 nan 0.000 0.471 84 R N 0.705 121.195 120.500 -0.016 0.000 2.707 84 R HA 0.398 4.738 4.340 -0.000 0.000 0.272 84 R C -0.939 175.355 176.300 -0.010 0.000 1.011 84 R CA -0.971 55.122 56.100 -0.012 0.000 0.893 84 R CB 1.511 31.804 30.300 -0.011 0.000 1.233 84 R HN 0.275 nan 8.270 nan 0.000 0.464 85 V N 2.746 122.656 119.914 -0.007 0.000 2.481 85 V HA 0.391 4.511 4.120 -0.000 0.000 0.286 85 V C -0.379 175.712 176.094 -0.005 0.000 1.042 85 V CA -0.735 61.561 62.300 -0.006 0.000 0.928 85 V CB 1.586 33.405 31.823 -0.005 0.000 0.986 85 V HN 0.474 nan 8.190 nan 0.000 0.462 86 L N 8.590 129.810 121.223 -0.005 0.000 2.342 86 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 86 L C -2.644 174.224 176.870 -0.004 0.000 0.997 86 L CA -2.017 52.821 54.840 -0.004 0.000 0.838 86 L CB 1.818 43.874 42.059 -0.005 0.000 1.224 86 L HN 0.380 nan 8.230 nan 0.000 0.416 87 P HA 0.298 nan 4.420 nan 0.000 0.270 87 P C -0.854 176.445 177.300 -0.003 0.000 1.242 87 P CA -0.208 62.890 63.100 -0.003 0.000 0.768 87 P CB 0.602 32.300 31.700 -0.002 0.000 0.820 88 R N 2.818 123.316 120.500 -0.003 0.000 2.607 88 R HA 0.718 5.058 4.340 -0.000 0.000 0.261 88 R C 0.054 176.353 176.300 -0.002 0.000 1.051 88 R CA -0.999 55.099 56.100 -0.002 0.000 1.110 88 R CB 0.252 30.550 30.300 -0.003 0.000 1.158 88 R HN 0.439 nan 8.270 nan 0.000 0.543 89 A N 1.363 124.181 122.820 -0.002 0.000 2.483 89 A HA 0.234 4.554 4.320 -0.000 0.000 0.238 89 A C -0.171 177.412 177.584 -0.002 0.000 1.070 89 A CA 0.173 52.209 52.037 -0.002 0.000 0.770 89 A CB -0.012 18.987 19.000 -0.002 0.000 1.008 89 A HN 0.785 nan 8.150 nan 0.000 0.497 90 R N 0.269 120.769 120.500 -0.002 0.000 3.656 90 R HA -0.184 4.156 4.340 -0.000 0.000 0.297 90 R C 0.859 177.158 176.300 -0.002 0.000 1.166 90 R CA 0.856 56.955 56.100 -0.001 0.000 0.799 90 R CB -2.298 28.001 30.300 -0.001 0.000 1.285 90 R HN 2.516 nan 8.270 nan 0.000 0.477 91 G N 0.583 109.382 108.800 -0.002 0.000 2.350 91 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.298 91 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.298 91 G C 0.567 175.465 174.900 -0.002 0.000 1.037 91 G CA 0.826 45.925 45.100 -0.002 0.000 1.074 91 G HN 0.572 nan 8.290 nan 0.000 0.511 92 R N 0.764 121.263 120.500 -0.002 0.000 2.087 92 R HA 0.505 4.845 4.340 -0.000 0.000 0.216 92 R C 1.600 177.899 176.300 -0.003 0.000 1.114 92 R CA 1.236 57.334 56.100 -0.003 0.000 1.002 92 R CB -0.068 30.230 30.300 -0.003 0.000 0.903 92 R HN 1.924 nan 8.270 nan 0.000 0.445 93 A N 2.292 125.111 122.820 -0.003 0.000 1.641 93 A HA -0.122 4.198 4.320 -0.000 0.000 0.211 93 A C -1.439 176.143 177.584 -0.004 0.000 1.300 93 A CA 0.669 52.703 52.037 -0.004 0.000 0.653 93 A CB -1.295 17.703 19.000 -0.003 0.000 1.164 93 A HN 0.484 nan 8.150 nan 0.000 0.206 94 D N 0.975 121.372 120.400 -0.005 0.000 2.181 94 D HA 0.619 5.259 4.640 -0.000 0.000 0.248 94 D C 0.790 177.086 176.300 -0.007 0.000 1.020 94 D CA 0.295 54.292 54.000 -0.006 0.000 0.891 94 D CB 1.327 42.123 40.800 -0.005 0.000 1.187 94 D HN 0.967 nan 8.370 nan 0.000 0.443 95 I N -0.811 119.754 120.570 -0.008 0.000 2.312 95 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 95 I C -0.263 175.847 176.117 -0.011 0.000 1.008 95 I CA -0.780 60.514 61.300 -0.010 0.000 1.226 95 I CB 1.129 39.123 38.000 -0.011 0.000 1.371 95 I HN 0.206 nan 8.210 nan 0.000 0.468 96 I N 6.656 127.219 120.570 -0.011 0.000 2.331 96 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 96 I C -0.205 175.902 176.117 -0.016 0.000 0.998 96 I CA -0.565 60.727 61.300 -0.012 0.000 1.267 96 I CB 0.644 38.638 38.000 -0.010 0.000 1.386 96 I HN 0.667 nan 8.210 nan 0.000 0.476 97 K N 8.309 128.697 120.400 -0.020 0.000 2.250 97 K HA 0.233 4.553 4.320 -0.000 0.000 0.285 97 K C -0.669 175.913 176.600 -0.029 0.000 1.097 97 K CA -0.587 55.684 56.287 -0.027 0.000 0.913 97 K CB 0.520 33.001 32.500 -0.031 0.000 1.179 97 K HN 0.440 nan 8.250 nan 0.000 0.462 98 K N 4.636 125.017 120.400 -0.031 0.000 2.171 98 K HA 0.104 4.424 4.320 -0.000 0.000 0.274 98 K C 0.467 177.039 176.600 -0.048 0.000 1.110 98 K CA -0.256 56.013 56.287 -0.030 0.000 0.952 98 K CB 0.283 32.769 32.500 -0.023 0.000 1.309 98 K HN 0.296 nan 8.250 nan 0.000 0.414 99 R N 0.649 121.118 120.500 -0.050 0.000 3.016 99 R HA 0.069 4.409 4.340 -0.000 0.000 0.285 99 R C 0.865 177.109 176.300 -0.093 0.000 1.041 99 R CA 0.360 56.417 56.100 -0.072 0.000 1.196 99 R CB 0.136 30.399 30.300 -0.062 0.000 1.160 99 R HN 0.521 nan 8.270 nan 0.000 0.530 100 T N -1.482 112.993 114.554 -0.132 0.000 2.739 100 T HA 0.492 4.842 4.350 -0.000 0.000 0.303 100 T C -1.418 173.153 174.700 -0.214 0.000 1.389 100 T CA -0.469 61.532 62.100 -0.165 0.000 1.001 100 T CB 1.319 70.066 68.868 -0.202 0.000 1.436 100 T HN 0.523 nan 8.240 nan 0.000 0.500 101 S N 0.044 115.611 115.700 -0.222 0.000 2.596 101 S HA 0.539 5.009 4.470 -0.000 0.000 0.270 101 S C -1.818 172.694 174.600 -0.146 0.000 1.155 101 S CA -0.820 57.231 58.200 -0.248 0.000 0.827 101 S CB 1.299 64.401 63.200 -0.163 0.000 1.130 101 S HN 0.794 nan 8.310 nan 0.000 0.467 102 H N 0.583 119.599 119.070 -0.091 0.000 2.866 102 H HA 0.447 5.003 4.556 -0.000 0.000 0.287 102 H C -0.867 174.369 175.328 -0.154 0.000 1.106 102 H CA -0.538 55.456 56.048 -0.090 0.000 1.396 102 H CB 0.575 30.296 29.762 -0.068 0.000 1.469 102 H HN 0.347 nan 8.280 nan 0.000 0.500 103 I N 3.475 124.020 120.570 -0.040 0.000 2.352 103 I HA 0.139 4.309 4.170 -0.000 0.000 0.290 103 I C 0.106 176.134 176.117 -0.148 0.000 1.036 103 I CA -0.026 61.210 61.300 -0.106 0.000 1.336 103 I CB 0.974 38.930 38.000 -0.073 0.000 1.407 103 I HN 0.481 nan 8.210 nan 0.000 0.497 104 T N 5.968 120.362 114.554 -0.267 0.000 2.823 104 T HA 0.648 4.998 4.350 -0.000 0.000 0.279 104 T C -0.212 174.418 174.700 -0.117 0.000 0.998 104 T CA -0.550 61.394 62.100 -0.260 0.000 0.994 104 T CB 2.112 70.667 68.868 -0.522 0.000 0.960 104 T HN 0.258 nan 8.240 nan 0.000 0.448 105 V N 3.892 123.781 119.914 -0.042 0.000 2.925 105 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 105 V C -0.652 175.436 176.094 -0.010 0.000 1.104 105 V CA -1.133 61.162 62.300 -0.008 0.000 0.954 105 V CB 1.848 33.652 31.823 -0.032 0.000 1.022 105 V HN 0.946 nan 8.190 nan 0.000 0.427 106 I N 2.203 122.757 120.570 -0.027 0.000 2.627 106 I HA 0.619 4.789 4.170 -0.000 0.000 0.288 106 I C -1.301 174.728 176.117 -0.147 0.000 1.202 106 I CA -0.700 60.559 61.300 -0.067 0.000 1.050 106 I CB 1.830 39.809 38.000 -0.035 0.000 1.264 106 I HN 0.272 nan 8.210 nan 0.000 0.429 107 L N 4.376 125.500 121.223 -0.164 0.000 2.687 107 L HA 1.017 5.357 4.340 -0.000 0.000 0.252 107 L C 0.704 177.446 176.870 -0.213 0.000 1.115 107 L CA -0.539 54.148 54.840 -0.254 0.000 0.893 107 L CB 0.349 42.321 42.059 -0.145 0.000 1.670 107 L HN 0.962 nan 8.230 nan 0.000 0.531 108 G N -1.052 107.673 108.800 -0.126 0.000 2.559 108 G HA2 0.470 4.430 3.960 -0.000 0.000 0.291 108 G HA3 0.470 4.430 3.960 -0.000 0.000 0.291 108 G C -1.225 173.916 174.900 0.402 0.000 1.424 108 G CA -0.408 44.807 45.100 0.193 0.000 0.786 108 G HN 0.588 nan 8.290 nan 0.000 0.485 109 E N 0.417 120.777 120.200 0.267 0.000 2.351 109 E HA 0.453 4.803 4.350 -0.000 0.000 0.255 109 E C -0.197 176.422 176.600 0.032 0.000 1.188 109 E CA -0.406 56.084 56.400 0.150 0.000 0.940 109 E CB 1.035 30.786 29.700 0.085 0.000 1.094 109 E HN 0.250 nan 8.360 nan 0.000 0.474 110 K N 0.169 120.567 120.400 -0.003 0.000 2.959 110 K HA 0.179 4.499 4.320 -0.000 0.000 0.336 110 K C 0.709 177.280 176.600 -0.047 0.000 0.984 110 K CA -0.336 55.910 56.287 -0.067 0.000 1.325 110 K CB -0.823 31.729 32.500 0.086 0.000 1.390 110 K HN 0.480 nan 8.250 nan 0.000 0.615 111 H N -0.880 118.128 119.070 -0.104 0.000 2.815 111 H HA 0.027 4.583 4.556 -0.000 0.000 0.389 111 H C 1.381 176.683 175.328 -0.044 0.000 1.585 111 H CA 1.053 57.057 56.048 -0.073 0.000 1.472 111 H CB -0.222 29.507 29.762 -0.055 0.000 1.519 111 H HN 0.677 nan 8.280 nan 0.000 0.603 112 G N -0.552 108.309 108.800 0.101 0.000 2.672 112 G HA2 0.281 4.241 3.960 -0.000 0.000 0.200 112 G HA3 0.281 4.241 3.960 -0.000 0.000 0.200 112 G C 0.683 175.613 174.900 0.051 0.000 1.819 112 G CA 0.325 45.457 45.100 0.052 0.000 0.902 112 G HN 0.779 nan 8.290 nan 0.000 0.512 113 K N 0.000 120.424 120.400 0.039 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.301 56.287 0.024 0.000 0.838 113 K CB 0.000 32.511 32.500 0.017 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543