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 3i8f_1_S 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 0.000 176.345 176.300 0.076 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.663 32.600 0.104 0.000 1.302 2 E N 3.382 123.621 120.200 0.064 0.000 2.317 2 E HA 0.932 5.282 4.350 -0.000 0.000 0.270 2 E C -1.618 174.938 176.600 -0.072 0.000 0.885 2 E CA -1.254 55.148 56.400 0.003 0.000 0.760 2 E CB 2.251 31.954 29.700 0.005 0.000 1.227 2 E HN 0.837 nan 8.360 nan 0.000 0.434 3 A N 2.600 125.310 122.820 -0.183 0.000 2.355 3 A HA 0.577 4.897 4.320 -0.000 0.000 0.317 3 A C -0.736 176.727 177.584 -0.203 0.000 1.094 3 A CA -0.877 50.948 52.037 -0.352 0.000 0.764 3 A CB 1.234 19.893 19.000 -0.567 0.000 1.230 3 A HN 0.559 nan 8.150 nan 0.000 0.448 4 K N 0.089 120.395 120.400 -0.157 0.000 2.210 4 K HA 0.840 5.160 4.320 -0.000 0.000 0.236 4 K C -0.603 175.931 176.600 -0.110 0.000 1.016 4 K CA -0.541 55.678 56.287 -0.112 0.000 0.913 4 K CB 2.153 34.614 32.500 -0.064 0.000 1.141 4 K HN 1.024 nan 8.250 nan 0.000 0.462 5 A N 1.635 124.389 122.820 -0.110 0.000 2.518 5 A HA 0.448 4.768 4.320 -0.000 0.000 0.295 5 A C -1.364 176.152 177.584 -0.114 0.000 1.052 5 A CA -0.698 51.280 52.037 -0.098 0.000 0.824 5 A CB 0.401 19.342 19.000 -0.098 0.000 1.325 5 A HN 0.600 nan 8.150 nan 0.000 0.394 6 I N 1.785 122.295 120.570 -0.099 0.000 2.499 6 I HA 0.621 4.791 4.170 -0.000 0.000 0.288 6 I C 0.448 176.505 176.117 -0.100 0.000 1.048 6 I CA -0.802 60.429 61.300 -0.114 0.000 1.062 6 I CB 2.272 40.200 38.000 -0.121 0.000 1.238 6 I HN 0.751 nan 8.210 nan 0.000 0.426 7 A N 6.956 129.721 122.820 -0.093 0.000 2.294 7 A HA 0.537 4.857 4.320 -0.000 0.000 0.316 7 A C -0.033 177.503 177.584 -0.081 0.000 1.359 7 A CA -0.497 51.496 52.037 -0.073 0.000 0.956 7 A CB 0.146 19.109 19.000 -0.061 0.000 1.155 7 A HN 0.704 nan 8.150 nan 0.000 0.544 8 R N 1.502 121.937 120.500 -0.108 0.000 2.349 8 R HA 0.389 4.729 4.340 -0.000 0.000 0.299 8 R C -0.849 175.462 176.300 0.018 0.000 1.027 8 R CA -0.395 55.575 56.100 -0.217 0.000 0.958 8 R CB 0.426 30.435 30.300 -0.485 0.000 1.047 8 R HN 0.810 nan 8.270 nan 0.000 0.468 9 Y N -0.936 119.531 120.300 0.278 0.000 3.568 9 Y HA -0.232 4.318 4.550 -0.000 0.000 0.220 9 Y C -0.162 175.714 175.900 -0.040 0.000 1.319 9 Y CA -0.384 57.782 58.100 0.111 0.000 1.629 9 Y CB -1.763 36.737 38.460 0.067 0.000 1.515 9 Y HN 0.272 nan 8.280 nan 0.000 0.613 10 V N 1.458 121.367 119.914 -0.008 0.000 2.439 10 V HA 0.100 4.220 4.120 -0.000 0.000 0.271 10 V C 1.164 177.125 176.094 -0.221 0.000 1.040 10 V CA -0.599 61.552 62.300 -0.249 0.000 1.002 10 V CB 1.207 32.751 31.823 -0.465 0.000 1.000 10 V HN 0.234 nan 8.190 nan 0.000 0.477 11 R N 5.260 125.647 120.500 -0.189 0.000 2.824 11 R HA 0.359 4.699 4.340 -0.000 0.000 0.240 11 R C -0.744 175.514 176.300 -0.070 0.000 1.548 11 R CA 0.334 56.383 56.100 -0.084 0.000 1.119 11 R CB -0.780 29.506 30.300 -0.024 0.000 1.189 11 R HN 0.808 nan 8.270 nan 0.000 0.596 12 I N 0.042 120.576 120.570 -0.060 0.000 2.882 12 I HA 0.062 4.232 4.170 -0.000 0.000 0.298 12 I C -1.033 175.089 176.117 0.010 0.000 1.462 12 I CA -0.404 60.908 61.300 0.019 0.000 1.000 12 I CB 2.377 40.421 38.000 0.073 0.000 1.340 12 I HN 0.207 nan 8.210 nan 0.000 0.462 13 S N 6.415 122.135 115.700 0.034 0.000 2.481 13 S HA 0.353 4.823 4.470 -0.000 0.000 0.276 13 S C -1.796 172.816 174.600 0.019 0.000 1.247 13 S CA -1.179 57.031 58.200 0.018 0.000 1.053 13 S CB 1.121 64.334 63.200 0.022 0.000 0.925 13 S HN 0.445 nan 8.310 nan 0.000 0.491 14 P HA -0.210 nan 4.420 nan 0.000 0.216 14 P C 1.449 178.760 177.300 0.018 0.000 1.167 14 P CA 1.598 64.700 63.100 0.003 0.000 0.933 14 P CB 0.056 31.747 31.700 -0.014 0.000 0.793 15 R N -0.336 120.173 120.500 0.015 0.000 2.153 15 R HA -0.223 4.117 4.340 -0.000 0.000 0.252 15 R C 2.190 178.506 176.300 0.027 0.000 1.158 15 R CA 1.832 57.943 56.100 0.019 0.000 0.975 15 R CB -0.465 29.844 30.300 0.015 0.000 0.871 15 R HN 0.340 nan 8.270 nan 0.000 0.450 16 K N -0.283 120.137 120.400 0.034 0.000 2.076 16 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 16 K C 2.062 178.696 176.600 0.056 0.000 1.051 16 K CA 1.244 57.557 56.287 0.045 0.000 0.949 16 K CB 0.137 32.669 32.500 0.054 0.000 0.726 16 K HN 0.044 nan 8.250 nan 0.000 0.443 17 V N 1.012 120.965 119.914 0.064 0.000 2.535 17 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 17 V C 2.252 178.377 176.094 0.052 0.000 1.045 17 V CA 1.127 63.473 62.300 0.076 0.000 1.058 17 V CB -0.468 31.409 31.823 0.090 0.000 0.689 17 V HN 0.229 nan 8.190 nan 0.000 0.461 18 R N -0.247 120.277 120.500 0.041 0.000 2.139 18 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 18 R C 2.211 178.530 176.300 0.033 0.000 1.145 18 R CA 1.460 57.582 56.100 0.036 0.000 0.976 18 R CB -0.399 29.922 30.300 0.035 0.000 0.866 18 R HN 0.376 nan 8.270 nan 0.000 0.449 19 L N -0.025 121.218 121.223 0.034 0.000 2.043 19 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 19 L C 2.323 179.211 176.870 0.029 0.000 1.075 19 L CA 1.857 56.715 54.840 0.030 0.000 0.752 19 L CB -0.384 41.694 42.059 0.031 0.000 0.891 19 L HN 0.230 nan 8.230 nan 0.000 0.432 20 V N -4.930 115.004 119.914 0.033 0.000 2.446 20 V HA -0.076 4.044 4.120 -0.000 0.000 0.244 20 V C 2.213 178.318 176.094 0.019 0.000 1.039 20 V CA 1.246 63.563 62.300 0.028 0.000 1.045 20 V CB -0.670 31.173 31.823 0.035 0.000 0.681 20 V HN 0.124 nan 8.190 nan 0.000 0.459 21 V N 1.651 121.575 119.914 0.018 0.000 2.278 21 V HA -0.343 3.777 4.120 -0.000 0.000 0.251 21 V C 2.545 178.641 176.094 0.002 0.000 1.062 21 V CA 2.857 65.157 62.300 0.001 0.000 1.038 21 V CB -1.167 30.655 31.823 -0.002 0.000 0.646 21 V HN 0.573 nan 8.190 nan 0.000 0.447 22 D N -0.645 119.763 120.400 0.014 0.000 2.271 22 D HA -0.161 4.479 4.640 -0.000 0.000 0.207 22 D C 1.779 178.087 176.300 0.013 0.000 0.983 22 D CA 0.886 54.896 54.000 0.015 0.000 0.878 22 D CB -0.232 40.580 40.800 0.020 0.000 0.920 22 D HN 0.275 nan 8.370 nan 0.000 0.479 23 L N 0.561 121.792 121.223 0.013 0.000 2.023 23 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 23 L C 2.159 179.036 176.870 0.011 0.000 1.073 23 L CA 1.274 56.123 54.840 0.014 0.000 0.745 23 L CB -0.692 41.377 42.059 0.017 0.000 0.900 23 L HN 0.167 nan 8.230 nan 0.000 0.435 24 I N -2.780 117.791 120.570 0.002 0.000 2.928 24 I HA -0.054 4.116 4.170 -0.000 0.000 0.266 24 I C 1.409 177.520 176.117 -0.010 0.000 1.234 24 I CA 0.101 61.399 61.300 -0.003 0.000 1.483 24 I CB -0.511 37.478 38.000 -0.018 0.000 1.097 24 I HN 0.047 nan 8.210 nan 0.000 0.455 25 R N 2.478 122.969 120.500 -0.014 0.000 2.504 25 R HA 0.115 4.455 4.340 -0.000 0.000 0.291 25 R C 1.187 177.482 176.300 -0.008 0.000 0.974 25 R CA 1.289 57.374 56.100 -0.025 0.000 1.077 25 R CB 0.010 30.302 30.300 -0.012 0.000 0.926 25 R HN 0.636 nan 8.270 nan 0.000 0.407 26 G N 3.015 111.797 108.800 -0.031 0.000 2.179 26 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 26 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 26 G C -0.153 174.839 174.900 0.153 0.000 0.977 26 G CA 0.484 45.609 45.100 0.043 0.000 0.641 26 G HN 0.572 nan 8.290 nan 0.000 0.533 27 K N 0.658 121.122 120.400 0.106 0.000 2.168 27 K HA 0.608 4.928 4.320 -0.000 0.000 0.239 27 K C 0.765 177.474 176.600 0.183 0.000 0.999 27 K CA -0.012 56.352 56.287 0.129 0.000 0.900 27 K CB 1.178 33.716 32.500 0.065 0.000 1.111 27 K HN 0.339 nan 8.250 nan 0.000 0.452 28 S N 0.813 116.600 115.700 0.144 0.000 2.576 28 S HA 0.018 4.488 4.470 -0.000 0.000 0.276 28 S C 1.060 175.714 174.600 0.091 0.000 1.339 28 S CA -0.669 57.614 58.200 0.138 0.000 1.039 28 S CB 0.716 63.958 63.200 0.069 0.000 0.902 28 S HN 0.596 nan 8.310 nan 0.000 0.516 29 L N 1.240 122.517 121.223 0.089 0.000 2.189 29 L HA -0.129 4.211 4.340 -0.000 0.000 0.214 29 L C 2.247 179.131 176.870 0.023 0.000 1.097 29 L CA 1.990 56.855 54.840 0.042 0.000 0.764 29 L CB -0.990 41.090 42.059 0.035 0.000 0.900 29 L HN 1.011 nan 8.230 nan 0.000 0.436 30 E N -0.596 119.621 120.200 0.029 0.000 2.006 30 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 30 E C 2.051 178.661 176.600 0.016 0.000 0.993 30 E CA 1.314 57.725 56.400 0.018 0.000 0.808 30 E CB -0.245 29.467 29.700 0.021 0.000 0.764 30 E HN 0.596 nan 8.360 nan 0.000 0.449 31 E N 0.237 120.452 120.200 0.027 0.000 2.070 31 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 31 E C 1.945 178.556 176.600 0.018 0.000 1.004 31 E CA 1.057 57.474 56.400 0.027 0.000 0.805 31 E CB -0.230 29.491 29.700 0.035 0.000 0.744 31 E HN 0.385 nan 8.360 nan 0.000 0.451 32 A N 1.504 124.334 122.820 0.016 0.000 1.849 32 A HA -0.312 4.008 4.320 -0.000 0.000 0.216 32 A C 1.988 179.562 177.584 -0.018 0.000 1.225 32 A CA 2.190 54.227 52.037 0.000 0.000 0.653 32 A CB -0.897 18.101 19.000 -0.004 0.000 0.844 32 A HN 0.192 nan 8.150 nan 0.000 0.453 33 R N -0.368 120.115 120.500 -0.028 0.000 2.196 33 R HA -0.278 4.062 4.340 -0.000 0.000 0.259 33 R C 2.067 178.317 176.300 -0.084 0.000 1.154 33 R CA 2.201 58.269 56.100 -0.054 0.000 0.976 33 R CB -0.777 29.494 30.300 -0.047 0.000 0.888 33 R HN 0.795 nan 8.270 nan 0.000 0.453 34 N N 0.086 118.752 118.700 -0.057 0.000 2.080 34 N HA -0.098 4.642 4.740 -0.000 0.000 0.189 34 N C 1.963 177.446 175.510 -0.046 0.000 1.036 34 N CA 1.101 54.113 53.050 -0.063 0.000 0.846 34 N CB -0.148 38.350 38.487 0.019 0.000 1.015 34 N HN 0.114 nan 8.380 nan 0.000 0.423 35 I N 1.619 122.190 120.570 0.003 0.000 2.087 35 I HA -0.336 3.834 4.170 -0.000 0.000 0.240 35 I C 2.157 178.275 176.117 0.001 0.000 1.054 35 I CA 1.358 62.673 61.300 0.025 0.000 1.311 35 I CB -0.404 37.609 38.000 0.022 0.000 1.024 35 I HN 0.185 nan 8.210 nan 0.000 0.402 36 L N -0.070 121.136 121.223 -0.029 0.000 2.042 36 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 36 L C 2.742 179.565 176.870 -0.078 0.000 1.076 36 L CA 1.361 56.178 54.840 -0.039 0.000 0.749 36 L CB -0.738 41.293 42.059 -0.046 0.000 0.893 36 L HN 0.256 nan 8.230 nan 0.000 0.432 37 R N 0.309 120.702 120.500 -0.178 0.000 2.091 37 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 37 R C 0.921 177.004 176.300 -0.362 0.000 1.136 37 R CA 1.738 57.620 56.100 -0.364 0.000 0.959 37 R CB -0.370 29.545 30.300 -0.642 0.000 0.856 37 R HN 0.304 nan 8.270 nan 0.000 0.437 38 Y N -0.482 119.821 120.300 0.005 0.000 2.774 38 Y HA 0.385 4.935 4.550 -0.000 0.000 0.305 38 Y C -0.335 175.567 175.900 0.003 0.000 1.067 38 Y CA -0.548 57.553 58.100 0.003 0.000 1.304 38 Y CB 0.182 38.644 38.460 0.003 0.000 1.209 38 Y HN -0.111 nan 8.280 nan 0.000 0.543 39 T N 1.076 115.698 114.554 0.114 0.000 2.824 39 T HA 0.208 4.558 4.350 -0.000 0.000 0.280 39 T C -0.124 174.613 174.700 0.062 0.000 0.995 39 T CA -0.671 61.473 62.100 0.074 0.000 1.009 39 T CB 0.505 69.399 68.868 0.043 0.000 0.955 39 T HN 0.416 nan 8.240 nan 0.000 0.452 40 N N 4.143 122.874 118.700 0.050 0.000 3.105 40 N HA 0.209 4.949 4.740 -0.000 0.000 0.256 40 N C -1.077 174.448 175.510 0.024 0.000 1.174 40 N CA -0.387 52.684 53.050 0.035 0.000 1.030 40 N CB -0.075 38.431 38.487 0.032 0.000 1.305 40 N HN 0.253 nan 8.380 nan 0.000 0.509 41 K N 1.436 121.848 120.400 0.019 0.000 2.557 41 K HA 0.087 4.407 4.320 -0.000 0.000 0.257 41 K C 0.207 176.813 176.600 0.010 0.000 0.933 41 K CA -0.572 55.727 56.287 0.020 0.000 0.820 41 K CB 1.509 34.028 32.500 0.032 0.000 1.330 41 K HN 0.327 nan 8.250 nan 0.000 0.432 42 R N 1.204 121.708 120.500 0.005 0.000 2.293 42 R HA -0.088 4.252 4.340 -0.000 0.000 0.219 42 R C 1.258 177.561 176.300 0.006 0.000 1.091 42 R CA 1.938 58.020 56.100 -0.030 0.000 1.004 42 R CB -0.115 30.184 30.300 -0.002 0.000 0.865 42 R HN 0.800 nan 8.270 nan 0.000 0.469 43 G N 0.310 109.156 108.800 0.076 0.000 2.414 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 43 G C 1.504 176.459 174.900 0.092 0.000 1.188 43 G CA 0.799 45.983 45.100 0.141 0.000 0.783 43 G HN 0.428 nan 8.290 nan 0.000 0.537 44 A N 0.626 123.474 122.820 0.046 0.000 1.900 44 A HA -0.323 3.997 4.320 -0.000 0.000 0.225 44 A C 2.084 179.680 177.584 0.020 0.000 1.414 44 A CA 2.423 54.475 52.037 0.026 0.000 0.702 44 A CB -1.333 17.676 19.000 0.015 0.000 0.845 44 A HN 0.618 nan 8.150 nan 0.000 0.478 45 Y N -0.368 119.827 120.300 -0.174 0.000 1.885 45 Y HA -0.336 4.214 4.550 -0.000 0.000 0.233 45 Y C 2.090 177.892 175.900 -0.163 0.000 1.104 45 Y CA 2.360 60.304 58.100 -0.260 0.000 1.045 45 Y CB -1.276 36.869 38.460 -0.525 0.000 0.906 45 Y HN 0.314 nan 8.280 nan 0.000 0.508 46 F N -0.419 119.491 119.950 -0.066 0.000 2.082 46 F HA -0.335 4.192 4.527 -0.000 0.000 0.298 46 F C 2.535 178.243 175.800 -0.154 0.000 1.091 46 F CA 1.723 59.617 58.000 -0.176 0.000 1.230 46 F CB -1.712 37.290 39.000 0.003 0.000 0.983 46 F HN 0.030 nan 8.300 nan 0.000 0.485 47 V N -0.048 119.922 119.914 0.093 0.000 2.237 47 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 47 V C 2.631 178.699 176.094 -0.045 0.000 1.046 47 V CA 1.928 64.238 62.300 0.017 0.000 1.007 47 V CB -1.407 30.427 31.823 0.018 0.000 0.638 47 V HN 0.394 nan 8.190 nan 0.000 0.445 48 A N -0.359 122.423 122.820 -0.063 0.000 1.948 48 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 48 A C 2.314 179.828 177.584 -0.116 0.000 1.177 48 A CA 2.428 54.415 52.037 -0.084 0.000 0.636 48 A CB -0.522 18.431 19.000 -0.078 0.000 0.815 48 A HN 0.574 nan 8.150 nan 0.000 0.449 49 K N -0.776 119.515 120.400 -0.182 0.000 2.155 49 K HA 0.028 4.348 4.320 -0.000 0.000 0.203 49 K C 1.454 177.984 176.600 -0.117 0.000 1.052 49 K CA 1.219 57.389 56.287 -0.196 0.000 0.948 49 K CB -0.110 32.169 32.500 -0.369 0.000 0.728 49 K HN 0.201 nan 8.250 nan 0.000 0.448 50 V N 1.927 121.786 119.914 -0.092 0.000 3.623 50 V HA -0.003 4.117 4.120 -0.000 0.000 0.271 50 V C 1.301 177.345 176.094 -0.084 0.000 1.248 50 V CA 0.335 62.589 62.300 -0.077 0.000 1.156 50 V CB 0.008 31.793 31.823 -0.065 0.000 0.870 50 V HN 0.408 nan 8.190 nan 0.000 0.453 51 L N -0.452 120.722 121.223 -0.081 0.000 2.362 51 L HA 0.261 4.601 4.340 -0.000 0.000 0.204 51 L C 2.076 178.904 176.870 -0.069 0.000 1.060 51 L CA 1.590 56.383 54.840 -0.078 0.000 0.827 51 L CB -0.330 41.687 42.059 -0.070 0.000 1.027 51 L HN 0.324 nan 8.230 nan 0.000 0.474 52 E N -0.055 120.105 120.200 -0.067 0.000 2.338 52 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 52 E C 2.228 178.797 176.600 -0.051 0.000 1.007 52 E CA 1.141 57.508 56.400 -0.055 0.000 0.849 52 E CB 0.074 29.740 29.700 -0.056 0.000 0.774 52 E HN 0.483 nan 8.360 nan 0.000 0.506 53 S N -1.193 114.472 115.700 -0.059 0.000 2.446 53 S HA 0.117 4.587 4.470 -0.000 0.000 0.225 53 S C 1.884 176.449 174.600 -0.058 0.000 1.016 53 S CA 0.743 58.912 58.200 -0.052 0.000 0.943 53 S CB -0.069 63.099 63.200 -0.053 0.000 0.786 53 S HN 0.349 nan 8.310 nan 0.000 0.508 54 A N 1.740 124.516 122.820 -0.073 0.000 1.854 54 A HA 0.362 4.682 4.320 -0.000 0.000 0.214 54 A C 2.492 180.025 177.584 -0.084 0.000 1.192 54 A CA 1.539 53.521 52.037 -0.091 0.000 0.611 54 A CB -1.576 17.360 19.000 -0.105 0.000 0.832 54 A HN 0.743 nan 8.150 nan 0.000 0.442 55 A N 0.280 123.062 122.820 -0.063 0.000 1.870 55 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 55 A C 2.551 180.113 177.584 -0.037 0.000 1.224 55 A CA 3.197 55.207 52.037 -0.045 0.000 0.650 55 A CB -1.520 17.462 19.000 -0.030 0.000 0.836 55 A HN 1.372 nan 8.150 nan 0.000 0.454 56 A N 0.177 122.979 122.820 -0.030 0.000 1.891 56 A HA -0.397 3.923 4.320 -0.000 0.000 0.221 56 A C 1.818 179.397 177.584 -0.008 0.000 1.394 56 A CA 2.577 54.605 52.037 -0.015 0.000 0.730 56 A CB -1.633 17.359 19.000 -0.014 0.000 0.845 56 A HN 0.791 nan 8.150 nan 0.000 0.471 57 N N 0.099 118.790 118.700 -0.016 0.000 2.064 57 N HA -0.267 4.473 4.740 -0.000 0.000 0.200 57 N C 1.980 177.479 175.510 -0.019 0.000 1.028 57 N CA 1.592 54.644 53.050 0.003 0.000 0.880 57 N CB -0.457 38.003 38.487 -0.044 0.000 1.062 57 N HN 0.630 nan 8.380 nan 0.000 0.454 58 A N 0.575 123.315 122.820 -0.133 0.000 1.944 58 A HA -0.241 4.079 4.320 -0.000 0.000 0.222 58 A C 2.394 179.978 177.584 -0.000 0.000 1.237 58 A CA 2.390 54.335 52.037 -0.153 0.000 0.668 58 A CB -1.005 17.938 19.000 -0.096 0.000 0.830 58 A HN 0.283 nan 8.150 nan 0.000 0.471 59 V N -0.605 119.323 119.914 0.024 0.000 2.788 59 V HA -0.026 4.094 4.120 -0.000 0.000 0.241 59 V C 2.071 178.202 176.094 0.062 0.000 1.083 59 V CA 1.299 63.628 62.300 0.048 0.000 1.103 59 V CB -0.385 31.454 31.823 0.026 0.000 0.800 59 V HN 0.679 nan 8.190 nan 0.000 0.476 60 N N 0.638 119.369 118.700 0.051 0.000 2.443 60 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 60 N C 1.124 176.677 175.510 0.071 0.000 1.037 60 N CA 1.708 54.787 53.050 0.048 0.000 0.896 60 N CB -0.079 38.427 38.487 0.032 0.000 0.959 60 N HN 0.691 nan 8.380 nan 0.000 0.442 61 N N -2.297 116.489 118.700 0.143 0.000 2.113 61 N HA 0.074 4.814 4.740 -0.000 0.000 0.223 61 N C -0.190 175.408 175.510 0.147 0.000 1.310 61 N CA -0.069 53.078 53.050 0.162 0.000 0.896 61 N CB 0.573 39.196 38.487 0.226 0.000 1.097 61 N HN 0.143 nan 8.380 nan 0.000 0.507 62 H N 0.536 119.607 119.070 0.002 0.000 3.540 62 H HA 0.059 4.615 4.556 -0.000 0.000 0.259 62 H C -0.911 174.421 175.328 0.007 0.000 1.197 62 H CA -0.633 55.418 56.048 0.005 0.000 1.136 62 H CB 0.196 29.962 29.762 0.006 0.000 1.605 62 H HN 0.154 nan 8.280 nan 0.000 0.657 63 D N 1.154 121.625 120.400 0.118 0.000 3.665 63 D HA -0.258 4.382 4.640 -0.000 0.000 0.206 63 D C 0.242 176.583 176.300 0.068 0.000 1.080 63 D CA 0.701 54.741 54.000 0.068 0.000 1.080 63 D CB -0.556 40.268 40.800 0.040 0.000 0.781 63 D HN 0.487 nan 8.370 nan 0.000 0.401 64 M N 1.369 121.003 119.600 0.057 0.000 2.241 64 M HA 0.152 4.632 4.480 -0.000 0.000 0.374 64 M C 0.498 176.818 176.300 0.034 0.000 0.922 64 M CA -0.557 54.772 55.300 0.049 0.000 1.031 64 M CB 0.869 33.501 32.600 0.054 0.000 1.864 64 M HN 0.432 nan 8.290 nan 0.000 0.636 65 L N 3.627 124.866 121.223 0.027 0.000 3.121 65 L HA -0.230 4.110 4.340 -0.000 0.000 0.581 65 L C 1.378 178.260 176.870 0.020 0.000 1.002 65 L CA 0.063 54.914 54.840 0.018 0.000 1.291 65 L CB 0.238 42.304 42.059 0.012 0.000 1.409 65 L HN 0.631 nan 8.230 nan 0.000 0.691 66 E N 2.357 122.567 120.200 0.017 0.000 2.164 66 E HA -0.309 4.041 4.350 -0.000 0.000 0.206 66 E C 0.879 177.492 176.600 0.022 0.000 1.032 66 E CA 2.171 58.582 56.400 0.018 0.000 0.832 66 E CB -0.284 29.423 29.700 0.011 0.000 0.742 66 E HN 0.780 nan 8.360 nan 0.000 0.460 67 D N 0.786 121.195 120.400 0.015 0.000 2.332 67 D HA -0.168 4.472 4.640 -0.000 0.000 0.209 67 D C 1.911 178.219 176.300 0.014 0.000 0.988 67 D CA 1.153 55.160 54.000 0.011 0.000 0.912 67 D CB -0.117 40.684 40.800 0.003 0.000 0.899 67 D HN 0.388 nan 8.370 nan 0.000 0.477 68 R N -0.483 120.031 120.500 0.023 0.000 2.049 68 R HA 0.113 4.453 4.340 -0.000 0.000 0.202 68 R C 0.395 176.733 176.300 0.064 0.000 1.306 68 R CA -0.403 55.713 56.100 0.027 0.000 1.107 68 R CB -0.406 29.909 30.300 0.025 0.000 0.996 68 R HN 0.051 nan 8.270 nan 0.000 0.469 69 L N 1.582 122.865 121.223 0.100 0.000 2.714 69 L HA -0.050 4.290 4.340 -0.000 0.000 0.301 69 L C -0.075 176.948 176.870 0.256 0.000 1.248 69 L CA 0.557 55.505 54.840 0.180 0.000 0.885 69 L CB -0.944 41.169 42.059 0.090 0.000 1.143 69 L HN 0.254 nan 8.230 nan 0.000 0.500 70 Y N -0.384 119.912 120.300 -0.007 0.000 2.805 70 Y HA 0.819 5.369 4.550 -0.000 0.000 0.323 70 Y C -0.323 175.565 175.900 -0.021 0.000 1.279 70 Y CA -1.918 56.176 58.100 -0.011 0.000 1.103 70 Y CB 1.205 39.663 38.460 -0.004 0.000 1.324 70 Y HN 0.175 nan 8.280 nan 0.000 0.498 71 V N 3.016 122.758 119.914 -0.287 0.000 2.287 71 V HA 0.038 4.158 4.120 -0.000 0.000 0.246 71 V C 1.101 176.803 176.094 -0.654 0.000 1.165 71 V CA 0.129 62.206 62.300 -0.373 0.000 1.088 71 V CB -0.209 31.508 31.823 -0.176 0.000 1.242 71 V HN 0.793 nan 8.190 nan 0.000 0.497 72 K N 4.230 124.168 120.400 -0.769 0.000 2.032 72 K HA -0.001 4.319 4.320 -0.000 0.000 0.209 72 K C 0.669 177.101 176.600 -0.280 0.000 1.048 72 K CA 1.714 57.632 56.287 -0.615 0.000 0.927 72 K CB 0.093 32.388 32.500 -0.342 0.000 0.712 72 K HN 0.719 nan 8.250 nan 0.000 0.441 73 A N -1.128 121.572 122.820 -0.200 0.000 2.547 73 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 73 A C -1.662 175.852 177.584 -0.116 0.000 1.056 73 A CA -0.416 51.569 52.037 -0.085 0.000 0.688 73 A CB 1.861 20.868 19.000 0.013 0.000 1.282 73 A HN 0.324 nan 8.150 nan 0.000 0.400 74 A N 1.245 124.025 122.820 -0.067 0.000 2.456 74 A HA 0.797 5.117 4.320 -0.000 0.000 0.288 74 A C -1.139 176.430 177.584 -0.025 0.000 1.042 74 A CA -0.354 51.596 52.037 -0.143 0.000 0.738 74 A CB 0.520 19.456 19.000 -0.108 0.000 1.266 74 A HN 2.076 nan 8.150 nan 0.000 0.407 75 Y N -0.489 119.793 120.300 -0.030 0.000 2.581 75 Y HA 0.779 5.329 4.550 -0.000 0.000 0.337 75 Y C -1.229 174.662 175.900 -0.014 0.000 1.108 75 Y CA -1.510 56.578 58.100 -0.021 0.000 1.033 75 Y CB 1.492 39.939 38.460 -0.021 0.000 1.318 75 Y HN 0.842 nan 8.280 nan 0.000 0.459 76 V N 3.081 123.117 119.914 0.203 0.000 2.540 76 V HA 0.532 4.652 4.120 -0.000 0.000 0.302 76 V C -1.288 174.901 176.094 0.158 0.000 1.035 76 V CA -0.266 62.112 62.300 0.129 0.000 0.873 76 V CB 1.532 33.384 31.823 0.048 0.000 0.992 76 V HN 0.965 nan 8.190 nan 0.000 0.428 77 D N 3.657 124.152 120.400 0.158 0.000 2.440 77 D HA 0.384 5.024 4.640 -0.000 0.000 0.258 77 D C -0.731 175.542 176.300 -0.045 0.000 1.092 77 D CA -0.275 53.777 54.000 0.087 0.000 1.016 77 D CB 1.992 42.880 40.800 0.147 0.000 1.141 77 D HN 0.759 nan 8.370 nan 0.000 0.552 78 E N -0.212 119.926 120.200 -0.104 0.000 2.133 78 E HA 0.518 4.868 4.350 -0.000 0.000 0.274 78 E C -0.134 176.252 176.600 -0.355 0.000 0.930 78 E CA -0.693 55.594 56.400 -0.189 0.000 0.770 78 E CB 1.022 30.666 29.700 -0.092 0.000 1.104 78 E HN 0.460 nan 8.360 nan 0.000 0.403 79 G N 4.275 112.735 108.800 -0.565 0.000 2.525 79 G HA2 0.318 4.278 3.960 -0.000 0.000 0.287 79 G HA3 0.318 4.278 3.960 -0.000 0.000 0.287 79 G C -1.965 172.849 174.900 -0.144 0.000 1.350 79 G CA -0.947 43.797 45.100 -0.593 0.000 1.039 79 G HN 0.494 nan 8.290 nan 0.000 0.513 80 P HA 0.308 nan 4.420 nan 0.000 0.323 80 P C -0.406 176.898 177.300 0.007 0.000 1.374 80 P CA 0.587 63.707 63.100 0.033 0.000 0.798 80 P CB 0.398 32.146 31.700 0.080 0.000 1.763 81 A N -1.398 121.428 122.820 0.011 0.000 2.555 81 A HA 0.515 4.835 4.320 -0.000 0.000 0.297 81 A C -0.870 176.714 177.584 0.000 0.000 1.060 81 A CA -0.692 51.346 52.037 0.001 0.000 0.710 81 A CB 0.356 19.353 19.000 -0.004 0.000 1.282 81 A HN 0.309 nan 8.150 nan 0.000 0.399 82 L N 2.539 123.761 121.223 -0.002 0.000 2.385 82 L HA 0.253 4.593 4.340 -0.000 0.000 0.281 82 L C 0.284 177.153 176.870 -0.002 0.000 1.106 82 L CA 0.081 54.918 54.840 -0.005 0.000 0.856 82 L CB 0.515 42.571 42.059 -0.005 0.000 1.186 82 L HN 0.604 nan 8.230 nan 0.000 0.453 83 K N 5.100 125.498 120.400 -0.003 0.000 2.284 83 K HA 0.348 4.668 4.320 -0.000 0.000 0.287 83 K C -0.464 176.135 176.600 -0.001 0.000 1.081 83 K CA -0.650 55.636 56.287 -0.002 0.000 0.910 83 K CB 0.766 33.266 32.500 -0.001 0.000 1.088 83 K HN 0.389 nan 8.250 nan 0.000 0.478 84 R N 1.688 122.188 120.500 -0.000 0.000 2.664 84 R HA 0.365 4.705 4.340 -0.000 0.000 0.286 84 R C -0.294 176.007 176.300 0.001 0.000 0.967 84 R CA -0.989 55.112 56.100 0.000 0.000 0.933 84 R CB 1.503 31.804 30.300 0.001 0.000 1.146 84 R HN 0.241 nan 8.270 nan 0.000 0.468 85 V N 3.085 122.999 119.914 0.001 0.000 2.686 85 V HA 0.179 4.299 4.120 -0.000 0.000 0.295 85 V C -0.048 176.047 176.094 0.001 0.000 1.055 85 V CA -0.464 61.836 62.300 0.001 0.000 1.050 85 V CB 1.159 32.983 31.823 0.000 0.000 0.984 85 V HN 0.447 nan 8.190 nan 0.000 0.482 86 L N 8.135 129.359 121.223 0.002 0.000 2.415 86 L HA 0.628 4.968 4.340 -0.000 0.000 0.268 86 L C -2.668 174.203 176.870 0.002 0.000 0.984 86 L CA -2.001 52.840 54.840 0.002 0.000 0.853 86 L CB 1.710 43.770 42.059 0.002 0.000 1.215 86 L HN 0.382 nan 8.230 nan 0.000 0.419 87 P HA 0.300 nan 4.420 nan 0.000 0.265 87 P C -1.072 176.229 177.300 0.001 0.000 1.193 87 P CA -0.015 63.086 63.100 0.001 0.000 0.765 87 P CB 0.605 32.306 31.700 0.001 0.000 0.823 88 R N 2.410 122.911 120.500 0.001 0.000 2.854 88 R HA 0.726 5.066 4.340 -0.000 0.000 0.271 88 R C -0.754 175.547 176.300 0.001 0.000 0.994 88 R CA -1.099 55.002 56.100 0.001 0.000 0.945 88 R CB 1.140 31.441 30.300 0.001 0.000 1.194 88 R HN 0.483 nan 8.270 nan 0.000 0.476 89 A N 2.488 125.309 122.820 0.001 0.000 2.587 89 A HA 0.107 4.427 4.320 -0.000 0.000 0.235 89 A C -0.252 177.333 177.584 0.001 0.000 1.044 89 A CA 0.687 52.724 52.037 0.001 0.000 0.754 89 A CB -0.167 18.834 19.000 0.001 0.000 0.968 89 A HN 0.829 nan 8.150 nan 0.000 0.509 90 R N 0.976 121.476 120.500 0.001 0.000 3.322 90 R HA -0.185 4.155 4.340 -0.000 0.000 0.266 90 R C 0.995 177.296 176.300 0.001 0.000 1.072 90 R CA 0.788 56.889 56.100 0.001 0.000 0.715 90 R CB -2.386 27.914 30.300 0.001 0.000 1.199 90 R HN 2.515 nan 8.270 nan 0.000 0.421 91 G N 0.339 109.140 108.800 0.001 0.000 2.296 91 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.282 91 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.282 91 G C 0.934 175.835 174.900 0.001 0.000 1.014 91 G CA 1.107 46.207 45.100 0.001 0.000 0.812 91 G HN 0.591 nan 8.290 nan 0.000 0.508 92 R N 0.613 121.113 120.500 0.001 0.000 2.065 92 R HA 0.337 4.677 4.340 -0.000 0.000 0.224 92 R C 1.409 177.709 176.300 0.001 0.000 1.161 92 R CA 1.692 57.793 56.100 0.001 0.000 0.923 92 R CB -0.403 29.897 30.300 0.001 0.000 0.822 92 R HN 1.826 nan 8.270 nan 0.000 0.437 93 A N 1.874 124.694 122.820 0.001 0.000 2.244 93 A HA -0.091 4.229 4.320 -0.000 0.000 0.605 93 A C -1.170 176.414 177.584 0.001 0.000 0.381 93 A CA 0.379 52.417 52.037 0.001 0.000 0.288 93 A CB -1.200 17.801 19.000 0.001 0.000 3.501 93 A HN 0.597 nan 8.150 nan 0.000 0.485 94 D N 0.425 120.826 120.400 0.001 0.000 2.478 94 D HA 0.779 5.419 4.640 -0.000 0.000 0.263 94 D C 0.854 177.155 176.300 0.001 0.000 1.153 94 D CA 0.537 54.537 54.000 0.001 0.000 1.038 94 D CB 1.039 41.840 40.800 0.002 0.000 1.120 94 D HN 1.239 nan 8.370 nan 0.000 0.564 95 I N -1.097 119.474 120.570 0.001 0.000 2.542 95 I HA 0.409 4.579 4.170 -0.000 0.000 0.278 95 I C -0.620 175.498 176.117 0.001 0.000 1.069 95 I CA -0.814 60.486 61.300 0.001 0.000 1.100 95 I CB 1.333 39.334 38.000 0.001 0.000 1.204 95 I HN 0.194 nan 8.210 nan 0.000 0.470 96 I N 6.539 127.110 120.570 0.002 0.000 2.496 96 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 96 I C -0.392 175.726 176.117 0.002 0.000 1.080 96 I CA -0.160 61.142 61.300 0.003 0.000 1.404 96 I CB 0.841 38.843 38.000 0.004 0.000 1.403 96 I HN 0.766 nan 8.210 nan 0.000 0.539 97 K N 7.626 128.027 120.400 0.002 0.000 2.307 97 K HA 0.445 4.765 4.320 -0.000 0.000 0.263 97 K C -1.098 175.504 176.600 0.002 0.000 0.973 97 K CA -0.996 55.292 56.287 0.001 0.000 0.846 97 K CB 1.473 33.972 32.500 -0.001 0.000 1.100 97 K HN 0.362 nan 8.250 nan 0.000 0.438 98 K N 3.692 124.094 120.400 0.002 0.000 2.349 98 K HA 0.152 4.472 4.320 -0.000 0.000 0.289 98 K C 0.069 176.669 176.600 -0.000 0.000 1.064 98 K CA -0.317 55.973 56.287 0.004 0.000 0.947 98 K CB 0.473 32.977 32.500 0.006 0.000 1.007 98 K HN 0.487 nan 8.250 nan 0.000 0.478 99 R N 1.089 121.588 120.500 -0.002 0.000 2.641 99 R HA 0.177 4.517 4.340 -0.000 0.000 0.269 99 R C 0.473 176.760 176.300 -0.021 0.000 1.074 99 R CA -0.107 55.985 56.100 -0.014 0.000 1.133 99 R CB 0.584 30.875 30.300 -0.014 0.000 1.029 99 R HN 0.491 nan 8.270 nan 0.000 0.488 100 T N 0.117 114.647 114.554 -0.040 0.000 2.886 100 T HA 0.421 4.771 4.350 -0.000 0.000 0.292 100 T C -0.655 173.971 174.700 -0.123 0.000 1.012 100 T CA -0.359 61.714 62.100 -0.046 0.000 0.982 100 T CB 1.051 69.931 68.868 0.020 0.000 1.018 100 T HN 0.463 nan 8.240 nan 0.000 0.451 101 S N 2.535 118.163 115.700 -0.119 0.000 2.664 101 S HA 0.542 5.012 4.470 -0.000 0.000 0.304 101 S C -1.092 173.459 174.600 -0.083 0.000 1.099 101 S CA -0.688 57.424 58.200 -0.146 0.000 1.003 101 S CB 0.811 63.965 63.200 -0.076 0.000 1.092 101 S HN 0.797 nan 8.310 nan 0.000 0.525 102 H N 0.710 119.721 119.070 -0.097 0.000 2.887 102 H HA 0.423 4.979 4.556 -0.000 0.000 0.300 102 H C -0.846 174.429 175.328 -0.087 0.000 1.038 102 H CA -0.472 55.497 56.048 -0.130 0.000 1.352 102 H CB 0.686 30.367 29.762 -0.134 0.000 1.473 102 H HN 0.344 nan 8.280 nan 0.000 0.503 103 I N 3.157 123.728 120.570 0.002 0.000 2.331 103 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 103 I C 0.018 176.041 176.117 -0.156 0.000 0.998 103 I CA -0.148 61.111 61.300 -0.068 0.000 1.267 103 I CB 1.539 39.504 38.000 -0.059 0.000 1.386 103 I HN 0.487 nan 8.210 nan 0.000 0.476 104 T N 5.896 120.257 114.554 -0.322 0.000 2.840 104 T HA 0.523 4.873 4.350 -0.000 0.000 0.287 104 T C -0.452 173.924 174.700 -0.539 0.000 0.991 104 T CA -0.452 61.357 62.100 -0.485 0.000 0.964 104 T CB 1.695 70.092 68.868 -0.786 0.000 0.954 104 T HN 0.228 nan 8.240 nan 0.000 0.438 105 V N 5.117 124.833 119.914 -0.330 0.000 2.531 105 V HA 0.670 4.790 4.120 -0.000 0.000 0.301 105 V C -0.266 175.701 176.094 -0.211 0.000 1.034 105 V CA -1.094 61.050 62.300 -0.259 0.000 0.865 105 V CB 1.467 33.184 31.823 -0.177 0.000 0.995 105 V HN 0.914 nan 8.190 nan 0.000 0.424 106 I N 2.831 123.284 120.570 -0.195 0.000 2.498 106 I HA 0.780 4.950 4.170 -0.000 0.000 0.290 106 I C -1.445 174.568 176.117 -0.173 0.000 1.032 106 I CA -0.625 60.582 61.300 -0.155 0.000 1.073 106 I CB 1.771 39.707 38.000 -0.106 0.000 1.251 106 I HN 0.287 nan 8.210 nan 0.000 0.426 107 L N 5.028 126.160 121.223 -0.152 0.000 2.335 107 L HA 1.003 5.343 4.340 -0.000 0.000 0.268 107 L C 0.494 177.319 176.870 -0.075 0.000 1.016 107 L CA -0.745 54.010 54.840 -0.143 0.000 0.805 107 L CB 1.436 43.445 42.059 -0.083 0.000 1.311 107 L HN 0.946 nan 8.230 nan 0.000 0.456 108 G N -0.733 108.090 108.800 0.038 0.000 2.733 108 G HA2 0.384 4.344 3.960 -0.000 0.000 0.297 108 G HA3 0.384 4.344 3.960 -0.000 0.000 0.297 108 G C -1.296 173.771 174.900 0.278 0.000 1.452 108 G CA -0.616 44.573 45.100 0.149 0.000 0.940 108 G HN 0.428 nan 8.290 nan 0.000 0.547 109 E N 0.853 121.149 120.200 0.161 0.000 2.452 109 E HA 0.022 4.372 4.350 -0.000 0.000 0.261 109 E C 0.933 177.598 176.600 0.108 0.000 0.987 109 E CA -0.091 56.380 56.400 0.118 0.000 0.926 109 E CB 1.423 31.168 29.700 0.074 0.000 0.934 109 E HN 0.441 nan 8.360 nan 0.000 0.452 110 K N 2.723 123.137 120.400 0.024 0.000 1.968 110 K HA -0.131 4.189 4.320 -0.000 0.000 0.222 110 K C 0.368 177.049 176.600 0.136 0.000 1.043 110 K CA 1.752 57.999 56.287 -0.066 0.000 0.991 110 K CB 0.049 32.542 32.500 -0.011 0.000 0.744 110 K HN 0.703 nan 8.250 nan 0.000 0.445 111 H N -3.373 115.645 119.070 -0.087 0.000 3.086 111 H HA 0.455 5.011 4.556 -0.000 0.000 0.353 111 H C -0.673 174.635 175.328 -0.033 0.000 1.134 111 H CA -0.876 55.142 56.048 -0.051 0.000 1.248 111 H CB 0.778 30.504 29.762 -0.060 0.000 1.878 111 H HN 0.346 nan 8.280 nan 0.000 0.527 112 G N 3.251 112.034 108.800 -0.029 0.000 4.487 112 G HA2 0.406 4.366 3.960 -0.000 0.000 0.339 112 G HA3 0.406 4.366 3.960 -0.000 0.000 0.339 112 G C -0.442 174.435 174.900 -0.039 0.000 1.482 112 G CA -0.885 44.168 45.100 -0.077 0.000 1.069 112 G HN 0.596 nan 8.290 nan 0.000 0.515 113 K N 0.000 120.371 120.400 -0.049 0.000 2.780 113 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 113 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 113 K CB 0.000 32.520 32.500 0.033 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543