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 3g4x_1_C DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVFD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKALSAAKG SKDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.249 175.328 -0.132 0.000 0.993 1 H CA 0.000 55.687 56.048 -0.601 0.000 1.023 1 H CB 0.000 29.485 29.762 -0.462 0.000 1.292 2 C N -0.639 118.757 119.300 0.160 0.000 3.038 2 C HA 0.495 4.955 4.460 0.000 0.000 0.279 2 C C 0.804 175.834 174.990 0.067 0.000 1.276 2 C CA 0.401 59.444 59.018 0.042 0.000 1.697 2 C CB 0.255 28.045 27.740 0.084 0.000 2.032 2 C HN 0.522 nan 8.230 nan 0.000 0.636 3 D N -0.727 119.730 120.400 0.095 0.000 3.059 3 D HA -0.154 4.486 4.640 0.000 0.000 0.208 3 D C 0.659 177.006 176.300 0.078 0.000 1.079 3 D CA 0.894 54.957 54.000 0.105 0.000 0.986 3 D CB -1.389 39.466 40.800 0.092 0.000 1.090 3 D HN 0.483 nan 8.370 nan 0.000 0.428 4 L N 0.941 122.203 121.223 0.065 0.000 1.971 4 L HA 0.056 4.396 4.340 0.000 0.000 0.215 4 L C -1.194 175.707 176.870 0.051 0.000 1.072 4 L CA 1.822 56.692 54.840 0.050 0.000 0.758 4 L CB -1.377 40.705 42.059 0.038 0.000 0.889 4 L HN 0.133 nan 8.230 nan 0.000 0.433 5 P HA 0.169 nan 4.420 nan 0.000 0.282 5 P C 0.467 177.799 177.300 0.053 0.000 1.249 5 P CA -0.182 62.969 63.100 0.086 0.000 0.806 5 P CB 0.995 32.768 31.700 0.122 0.000 0.984 6 C N -0.676 118.636 119.300 0.020 0.000 2.634 6 C HA 0.467 4.927 4.460 0.000 0.000 0.268 6 C C 1.712 176.684 174.990 -0.030 0.000 1.322 6 C CA 0.516 59.520 59.018 -0.022 0.000 1.737 6 C CB -1.311 26.392 27.740 -0.061 0.000 1.976 6 C HN 0.815 nan 8.230 nan 0.000 0.547 7 G N 0.813 109.626 108.800 0.021 0.000 2.189 7 G HA2 -0.233 3.727 3.960 0.000 0.000 0.267 7 G HA3 -0.233 3.727 3.960 0.000 0.000 0.267 7 G C 0.250 175.174 174.900 0.040 0.000 0.975 7 G CA 0.799 45.984 45.100 0.143 0.000 0.644 7 G HN 1.800 nan 8.290 nan 0.000 0.537 8 V N -0.058 119.685 119.914 -0.286 0.000 2.348 8 V HA 0.819 4.939 4.120 0.000 0.000 0.270 8 V C -0.370 175.329 176.094 -0.659 0.000 1.037 8 V CA -1.081 61.011 62.300 -0.348 0.000 0.872 8 V CB 0.256 31.895 31.823 -0.308 0.000 1.002 8 V HN 0.307 nan 8.190 nan 0.000 0.464 9 F N 4.302 124.153 119.950 -0.166 0.000 2.588 9 F HA 0.757 5.284 4.527 0.000 0.000 0.314 9 F C -0.191 175.371 175.800 -0.397 0.000 1.069 9 F CA -0.662 57.181 58.000 -0.262 0.000 0.931 9 F CB 2.292 41.107 39.000 -0.308 0.000 1.260 9 F HN 0.511 nan 8.300 nan 0.000 0.465 10 D N 2.000 122.194 120.400 -0.344 0.000 2.688 10 D HA 0.263 4.903 4.640 0.000 0.000 0.210 10 D C -2.415 173.602 176.300 -0.472 0.000 1.333 10 D CA -1.702 52.017 54.000 -0.468 0.000 0.920 10 D CB 2.645 43.392 40.800 -0.088 0.000 1.554 10 D HN 0.050 nan 8.370 nan 0.000 0.579 11 P HA 0.001 nan 4.420 nan 0.000 0.229 11 P C 1.056 178.274 177.300 -0.136 0.000 1.150 11 P CA 0.650 63.544 63.100 -0.345 0.000 0.765 11 P CB 0.195 31.715 31.700 -0.300 0.000 0.783 12 A N -0.116 122.654 122.820 -0.084 0.000 2.024 12 A HA -0.273 4.047 4.320 0.000 0.000 0.220 12 A C 2.188 179.715 177.584 -0.095 0.000 1.164 12 A CA 1.493 53.506 52.037 -0.039 0.000 0.643 12 A CB -0.937 18.061 19.000 -0.002 0.000 0.806 12 A HN 0.263 nan 8.150 nan 0.000 0.451 13 Q N -0.648 119.035 119.800 -0.194 0.000 2.016 13 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 13 Q C 2.533 178.373 176.000 -0.267 0.000 0.978 13 Q CA 1.299 56.872 55.803 -0.384 0.000 0.833 13 Q CB -0.416 27.860 28.738 -0.770 0.000 0.895 13 Q HN 0.667 nan 8.270 nan 0.000 0.427 14 A N 1.633 124.393 122.820 -0.100 0.000 1.865 14 A HA -0.255 4.065 4.320 0.000 0.000 0.217 14 A C 2.101 179.723 177.584 0.063 0.000 1.191 14 A CA 1.670 53.767 52.037 0.100 0.000 0.623 14 A CB -0.661 18.396 19.000 0.095 0.000 0.826 14 A HN 0.232 nan 8.150 nan 0.000 0.444 15 R N -0.466 120.046 120.500 0.021 0.000 2.094 15 R HA -0.172 4.168 4.340 0.000 0.000 0.239 15 R C 2.016 178.333 176.300 0.029 0.000 1.137 15 R CA 2.152 58.269 56.100 0.029 0.000 0.943 15 R CB -0.476 29.838 30.300 0.023 0.000 0.850 15 R HN 0.599 nan 8.270 nan 0.000 0.433 16 I N 0.716 121.294 120.570 0.014 0.000 2.315 16 I HA -0.220 3.951 4.170 0.000 0.000 0.248 16 I C 2.215 178.354 176.117 0.037 0.000 1.117 16 I CA 0.996 62.307 61.300 0.019 0.000 1.404 16 I CB -0.224 37.779 38.000 0.005 0.000 1.071 16 I HN 0.171 nan 8.210 nan 0.000 0.419 17 E N 1.003 121.240 120.200 0.062 0.000 2.072 17 E HA -0.140 4.210 4.350 0.000 0.000 0.191 17 E C 2.376 179.013 176.600 0.062 0.000 0.985 17 E CA 1.417 57.865 56.400 0.081 0.000 0.801 17 E CB -0.271 29.519 29.700 0.150 0.000 0.750 17 E HN 0.491 nan 8.360 nan 0.000 0.452 18 A N 1.327 124.185 122.820 0.063 0.000 1.969 18 A HA -0.167 4.153 4.320 0.000 0.000 0.218 18 A C 2.003 179.611 177.584 0.041 0.000 1.169 18 A CA 1.223 53.291 52.037 0.053 0.000 0.635 18 A CB -0.371 18.665 19.000 0.060 0.000 0.810 18 A HN 0.190 nan 8.150 nan 0.000 0.445 19 E N 0.033 120.255 120.200 0.037 0.000 2.110 19 E HA -0.127 4.223 4.350 0.000 0.000 0.193 19 E C 2.213 178.830 176.600 0.027 0.000 0.988 19 E CA 1.340 57.757 56.400 0.029 0.000 0.804 19 E CB -0.145 29.570 29.700 0.025 0.000 0.745 19 E HN 0.583 nan 8.360 nan 0.000 0.458 20 S N 0.391 116.108 115.700 0.029 0.000 2.382 20 S HA -0.122 4.349 4.470 0.000 0.000 0.228 20 S C 2.205 176.816 174.600 0.019 0.000 1.027 20 S CA 0.761 58.975 58.200 0.024 0.000 0.991 20 S CB -0.121 63.093 63.200 0.024 0.000 0.823 20 S HN 0.061 nan 8.310 nan 0.000 0.469 21 V N 2.101 122.028 119.914 0.022 0.000 2.255 21 V HA -0.231 3.889 4.120 0.000 0.000 0.247 21 V C 2.448 178.553 176.094 0.018 0.000 1.051 21 V CA 1.894 64.204 62.300 0.016 0.000 1.018 21 V CB -0.539 31.297 31.823 0.021 0.000 0.641 21 V HN 0.439 nan 8.190 nan 0.000 0.445 22 K N -0.040 120.375 120.400 0.024 0.000 2.103 22 K HA -0.189 4.131 4.320 0.000 0.000 0.207 22 K C 2.182 178.798 176.600 0.027 0.000 1.048 22 K CA 1.554 57.856 56.287 0.025 0.000 0.930 22 K CB -0.311 32.204 32.500 0.025 0.000 0.716 22 K HN 0.448 nan 8.250 nan 0.000 0.444 23 A N 0.477 123.314 122.820 0.028 0.000 1.933 23 A HA -0.097 4.223 4.320 0.000 0.000 0.218 23 A C 2.176 179.786 177.584 0.043 0.000 1.175 23 A CA 1.461 53.518 52.037 0.034 0.000 0.628 23 A CB -0.424 18.595 19.000 0.032 0.000 0.814 23 A HN 0.173 nan 8.150 nan 0.000 0.444 24 V N -0.315 119.617 119.914 0.030 0.000 2.453 24 V HA -0.272 3.848 4.120 0.000 0.000 0.247 24 V C 2.591 178.706 176.094 0.035 0.000 1.048 24 V CA 2.075 64.389 62.300 0.024 0.000 1.049 24 V CB -0.856 30.956 31.823 -0.018 0.000 0.672 24 V HN 0.623 nan 8.190 nan 0.000 0.457 25 Q N -0.117 119.699 119.800 0.027 0.000 2.061 25 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 25 Q C 2.314 178.343 176.000 0.049 0.000 0.984 25 Q CA 2.120 57.942 55.803 0.032 0.000 0.846 25 Q CB -0.203 28.549 28.738 0.024 0.000 0.902 25 Q HN 0.684 nan 8.270 nan 0.000 0.421 26 E N 0.658 120.887 120.200 0.048 0.000 2.070 26 E HA -0.223 4.128 4.350 0.000 0.000 0.197 26 E C 1.918 178.561 176.600 0.071 0.000 1.004 26 E CA 1.292 57.722 56.400 0.049 0.000 0.805 26 E CB 0.022 29.745 29.700 0.040 0.000 0.744 26 E HN 0.215 nan 8.360 nan 0.000 0.451 27 K N 0.085 120.548 120.400 0.105 0.000 2.148 27 K HA -0.076 4.244 4.320 0.000 0.000 0.204 27 K C 2.097 178.848 176.600 0.252 0.000 1.050 27 K CA 1.141 57.531 56.287 0.172 0.000 0.942 27 K CB -0.052 32.615 32.500 0.278 0.000 0.724 27 K HN 0.135 nan 8.250 nan 0.000 0.446 28 M N 0.278 120.012 119.600 0.223 0.000 2.202 28 M HA -0.145 4.335 4.480 0.000 0.000 0.262 28 M C 2.295 178.682 176.300 0.145 0.000 1.063 28 M CA 1.455 56.889 55.300 0.224 0.000 1.097 28 M CB -0.338 32.325 32.600 0.105 0.000 1.382 28 M HN 0.188 nan 8.290 nan 0.000 0.413 29 A N 0.221 123.096 122.820 0.092 0.000 2.067 29 A HA 0.023 4.343 4.320 0.000 0.000 0.219 29 A C 2.264 179.872 177.584 0.040 0.000 1.158 29 A CA 1.669 53.739 52.037 0.056 0.000 0.661 29 A CB -1.020 18.004 19.000 0.039 0.000 0.801 29 A HN 0.565 nan 8.150 nan 0.000 0.452 30 G N -1.364 107.458 108.800 0.037 0.000 2.744 30 G HA2 0.157 4.117 3.960 0.000 0.000 0.211 30 G HA3 0.157 4.117 3.960 0.000 0.000 0.211 30 G C 0.299 175.167 174.900 -0.053 0.000 1.146 30 G CA 0.557 45.650 45.100 -0.012 0.000 0.787 30 G HN 0.491 nan 8.290 nan 0.000 0.534 31 N N 0.629 119.300 118.700 -0.048 0.000 2.571 31 N HA 0.136 4.876 4.740 0.000 0.000 0.286 31 N C -0.702 174.821 175.510 0.022 0.000 1.138 31 N CA -0.560 52.416 53.050 -0.123 0.000 0.859 31 N CB 1.676 39.880 38.487 -0.473 0.000 1.414 31 N HN 0.016 nan 8.380 nan 0.000 0.529 32 D N 0.753 121.172 120.400 0.033 0.000 2.328 32 D HA 0.044 4.684 4.640 0.000 0.000 0.221 32 D C -0.059 176.297 176.300 0.094 0.000 1.072 32 D CA -0.220 53.827 54.000 0.077 0.000 0.850 32 D CB -0.240 40.589 40.800 0.049 0.000 0.922 32 D HN 0.520 nan 8.370 nan 0.000 0.516 33 D N 1.051 121.508 120.400 0.094 0.000 2.581 33 D HA -0.050 4.590 4.640 0.000 0.000 0.238 33 D C -1.355 175.053 176.300 0.180 0.000 1.145 33 D CA -0.924 53.153 54.000 0.128 0.000 0.866 33 D CB 1.173 42.053 40.800 0.133 0.000 1.151 33 D HN -0.091 nan 8.370 nan 0.000 0.500 34 P HA -0.196 nan 4.420 nan 0.000 0.215 34 P C 0.890 178.278 177.300 0.146 0.000 1.157 34 P CA 1.337 64.509 63.100 0.119 0.000 0.874 34 P CB 0.001 31.757 31.700 0.093 0.000 0.790 35 H N -1.535 117.579 119.070 0.074 0.000 2.290 35 H HA -0.176 4.381 4.556 0.000 0.000 0.298 35 H C 1.854 177.231 175.328 0.083 0.000 1.087 35 H CA 1.794 57.881 56.048 0.066 0.000 1.291 35 H CB -1.184 28.620 29.762 0.071 0.000 1.369 35 H HN -0.007 nan 8.280 nan 0.000 0.492 36 F N 1.006 120.961 119.950 0.008 0.000 2.091 36 F HA -0.292 4.235 4.527 -0.001 0.000 0.299 36 F C 2.419 178.184 175.800 -0.060 0.000 1.103 36 F CA 1.851 59.817 58.000 -0.056 0.000 1.228 36 F CB -0.220 38.782 39.000 0.004 0.000 0.984 36 F HN 0.228 nan 8.300 nan 0.000 0.477 37 Q N -0.157 119.661 119.800 0.031 0.000 2.112 37 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 37 Q C 2.233 178.139 176.000 -0.158 0.000 0.987 37 Q CA 2.347 58.117 55.803 -0.055 0.000 0.858 37 Q CB -1.154 27.619 28.738 0.058 0.000 0.905 37 Q HN 0.431 nan 8.270 nan 0.000 0.420 38 T N 1.022 115.498 114.554 -0.130 0.000 2.777 38 T HA -0.103 4.248 4.350 0.000 0.000 0.266 38 T C 1.910 176.481 174.700 -0.215 0.000 1.040 38 T CA 1.123 63.142 62.100 -0.136 0.000 1.141 38 T CB -0.089 68.727 68.868 -0.086 0.000 0.868 38 T HN 0.294 nan 8.240 nan 0.000 0.444 39 R N 1.046 121.346 120.500 -0.333 0.000 2.081 39 R HA 0.062 4.402 4.340 0.000 0.000 0.235 39 R C 2.845 178.934 176.300 -0.352 0.000 1.131 39 R CA 1.227 57.118 56.100 -0.347 0.000 0.960 39 R CB -0.503 29.550 30.300 -0.412 0.000 0.856 39 R HN 0.351 nan 8.270 nan 0.000 0.436 40 A N 0.657 123.173 122.820 -0.508 0.000 1.902 40 A HA -0.163 4.157 4.320 0.000 0.000 0.217 40 A C 2.181 179.633 177.584 -0.219 0.000 1.181 40 A CA 1.968 53.752 52.037 -0.421 0.000 0.623 40 A CB -0.806 17.878 19.000 -0.526 0.000 0.818 40 A HN 0.272 nan 8.150 nan 0.000 0.443 41 T N -0.370 114.075 114.554 -0.182 0.000 2.708 41 T HA -0.121 4.229 4.350 0.000 0.000 0.266 41 T C 1.896 176.539 174.700 -0.095 0.000 1.037 41 T CA 1.525 63.560 62.100 -0.109 0.000 1.146 41 T CB -0.515 68.302 68.868 -0.086 0.000 0.865 41 T HN 0.145 nan 8.240 nan 0.000 0.435 42 V N 1.411 121.259 119.914 -0.110 0.000 2.252 42 V HA -0.194 3.926 4.120 0.000 0.000 0.249 42 V C 2.393 178.439 176.094 -0.080 0.000 1.056 42 V CA 1.726 63.973 62.300 -0.088 0.000 1.022 42 V CB -0.579 31.186 31.823 -0.097 0.000 0.641 42 V HN 0.477 nan 8.190 nan 0.000 0.445 43 I N -0.488 120.022 120.570 -0.100 0.000 2.252 43 I HA -0.244 3.926 4.170 0.000 0.000 0.245 43 I C 2.554 178.636 176.117 -0.058 0.000 1.102 43 I CA 1.793 63.045 61.300 -0.079 0.000 1.385 43 I CB -0.398 37.544 38.000 -0.097 0.000 1.064 43 I HN 0.276 nan 8.210 nan 0.000 0.414 44 K N 1.115 121.476 120.400 -0.065 0.000 2.063 44 K HA -0.274 4.046 4.320 0.000 0.000 0.208 44 K C 2.044 178.626 176.600 -0.030 0.000 1.048 44 K CA 1.780 58.042 56.287 -0.041 0.000 0.928 44 K CB -0.008 32.466 32.500 -0.043 0.000 0.713 44 K HN 0.078 nan 8.250 nan 0.000 0.442 45 E N 0.672 120.849 120.200 -0.037 0.000 2.085 45 E HA -0.207 4.143 4.350 0.000 0.000 0.194 45 E C 1.990 178.574 176.600 -0.026 0.000 0.994 45 E CA 1.655 58.037 56.400 -0.030 0.000 0.801 45 E CB 0.079 29.758 29.700 -0.034 0.000 0.743 45 E HN 0.381 nan 8.360 nan 0.000 0.453 46 Q N -0.646 119.136 119.800 -0.031 0.000 2.046 46 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 46 Q C 2.237 178.226 176.000 -0.018 0.000 0.975 46 Q CA 1.113 56.899 55.803 -0.029 0.000 0.836 46 Q CB 0.004 28.723 28.738 -0.032 0.000 0.896 46 Q HN 0.095 nan 8.270 nan 0.000 0.428 47 R N 0.272 120.766 120.500 -0.009 0.000 2.081 47 R HA -0.064 4.276 4.340 0.000 0.000 0.235 47 R C 2.148 178.460 176.300 0.019 0.000 1.131 47 R CA 1.332 57.438 56.100 0.010 0.000 0.960 47 R CB -0.956 29.352 30.300 0.012 0.000 0.856 47 R HN 0.268 nan 8.270 nan 0.000 0.436 48 A N 1.281 124.107 122.820 0.009 0.000 1.877 48 A HA -0.225 4.095 4.320 0.000 0.000 0.216 48 A C 2.183 179.773 177.584 0.010 0.000 1.186 48 A CA 1.803 53.848 52.037 0.014 0.000 0.620 48 A CB -0.419 18.584 19.000 0.005 0.000 0.822 48 A HN 0.324 nan 8.150 nan 0.000 0.443 49 E N 0.158 120.355 120.200 -0.004 0.000 2.085 49 E HA -0.156 4.194 4.350 0.000 0.000 0.194 49 E C 1.827 178.417 176.600 -0.017 0.000 0.994 49 E CA 1.365 57.759 56.400 -0.011 0.000 0.801 49 E CB -0.398 29.287 29.700 -0.024 0.000 0.743 49 E HN 0.599 nan 8.360 nan 0.000 0.453 50 L N -0.239 120.966 121.223 -0.030 0.000 2.046 50 L HA -0.154 4.186 4.340 0.000 0.000 0.208 50 L C 2.523 179.348 176.870 -0.075 0.000 1.077 50 L CA 1.127 55.917 54.840 -0.082 0.000 0.747 50 L CB -0.605 41.438 42.059 -0.027 0.000 0.896 50 L HN 0.258 nan 8.230 nan 0.000 0.432 51 A N 0.110 122.964 122.820 0.057 0.000 1.908 51 A HA -0.248 4.072 4.320 0.000 0.000 0.218 51 A C 2.298 179.932 177.584 0.084 0.000 1.181 51 A CA 1.833 53.948 52.037 0.129 0.000 0.627 51 A CB -0.385 18.677 19.000 0.103 0.000 0.818 51 A HN 0.322 nan 8.150 nan 0.000 0.445 52 K N -1.478 118.946 120.400 0.041 0.000 2.032 52 K HA -0.231 4.089 4.320 0.000 0.000 0.209 52 K C 2.108 178.730 176.600 0.037 0.000 1.048 52 K CA 1.821 58.126 56.287 0.031 0.000 0.927 52 K CB -0.383 32.127 32.500 0.017 0.000 0.712 52 K HN 0.760 nan 8.250 nan 0.000 0.441 53 H N 0.618 119.640 119.070 -0.079 0.000 2.321 53 H HA -0.133 4.423 4.556 0.001 0.000 0.300 53 H C 2.015 177.311 175.328 -0.053 0.000 1.087 53 H CA 1.900 57.887 56.048 -0.101 0.000 1.319 53 H CB -0.027 29.605 29.762 -0.217 0.000 1.379 53 H HN 0.272 nan 8.280 nan 0.000 0.501 54 H N -0.648 118.421 119.070 -0.002 0.000 2.352 54 H HA -0.108 4.448 4.556 0.000 0.000 0.299 54 H C 2.637 177.960 175.328 -0.008 0.000 1.097 54 H CA 1.552 57.581 56.048 -0.032 0.000 1.311 54 H CB -0.570 29.215 29.762 0.039 0.000 1.377 54 H HN 0.289 nan 8.280 nan 0.000 0.504 55 V N 0.380 120.375 119.914 0.135 0.000 2.261 55 V HA -0.236 3.884 4.120 0.000 0.000 0.246 55 V C 2.757 178.947 176.094 0.161 0.000 1.047 55 V CA 1.944 64.319 62.300 0.125 0.000 1.015 55 V CB -0.740 31.128 31.823 0.076 0.000 0.642 55 V HN 0.397 nan 8.190 nan 0.000 0.446 56 S N -0.439 115.325 115.700 0.107 0.000 2.370 56 S HA -0.195 4.275 4.470 0.000 0.000 0.226 56 S C 2.014 176.756 174.600 0.237 0.000 1.033 56 S CA 1.954 60.271 58.200 0.195 0.000 1.011 56 S CB -0.283 62.988 63.200 0.119 0.000 0.852 56 S HN 0.308 nan 8.310 nan 0.000 0.457 57 V N 2.080 122.030 119.914 0.061 0.000 2.287 57 V HA -0.183 3.937 4.120 0.000 0.000 0.248 57 V C 2.413 178.654 176.094 0.245 0.000 1.053 57 V CA 2.037 64.404 62.300 0.111 0.000 1.027 57 V CB -0.701 31.114 31.823 -0.013 0.000 0.646 57 V HN 0.489 nan 8.190 nan 0.000 0.447 58 L N -1.667 119.695 121.223 0.232 0.000 1.989 58 L HA -0.249 4.091 4.340 0.000 0.000 0.211 58 L C 2.334 179.406 176.870 0.338 0.000 1.071 58 L CA 2.393 57.312 54.840 0.132 0.000 0.749 58 L CB -0.682 41.453 42.059 0.127 0.000 0.890 58 L HN 0.523 nan 8.230 nan 0.000 0.431 59 W N 1.117 122.623 121.300 0.343 0.000 2.338 59 W HA -0.276 4.384 4.660 -0.000 0.000 0.304 59 W C 2.946 179.721 176.519 0.426 0.000 1.212 59 W CA 2.153 59.791 57.345 0.489 0.000 1.264 59 W CB -0.286 29.374 29.460 0.333 0.000 1.142 59 W HN 0.293 nan 8.180 nan 0.000 0.512 60 S N -1.593 114.217 115.700 0.183 0.000 2.421 60 S HA -0.043 4.427 4.470 0.000 0.000 0.224 60 S C 1.239 175.847 174.600 0.013 0.000 1.035 60 S CA 1.252 59.413 58.200 -0.065 0.000 0.953 60 S CB -0.289 62.909 63.200 -0.005 0.000 0.810 60 S HN 0.145 nan 8.310 nan 0.000 0.497 61 D N -0.621 119.830 120.400 0.084 0.000 2.380 61 D HA 0.217 4.857 4.640 0.000 0.000 0.212 61 D C 1.276 177.512 176.300 -0.106 0.000 1.021 61 D CA 0.384 54.456 54.000 0.120 0.000 0.884 61 D CB -0.118 40.908 40.800 0.377 0.000 1.001 61 D HN 0.491 nan 8.370 nan 0.000 0.506 62 Y N 0.274 120.206 120.300 -0.612 0.000 2.284 62 Y HA 0.248 4.798 4.550 0.000 0.000 0.293 62 Y C 0.101 175.672 175.900 -0.548 0.000 1.140 62 Y CA 0.028 57.479 58.100 -1.081 0.000 1.153 62 Y CB -0.117 37.285 38.460 -1.763 0.000 1.114 62 Y HN -0.290 nan 8.280 nan 0.000 0.521 63 F N 3.313 123.060 119.950 -0.338 0.000 2.529 63 F HA 0.200 4.727 4.527 -0.000 0.000 0.365 63 F C 0.333 175.954 175.800 -0.298 0.000 1.102 63 F CA 0.039 57.815 58.000 -0.372 0.000 1.271 63 F CB 0.411 39.186 39.000 -0.376 0.000 1.120 63 F HN -0.077 nan 8.300 nan 0.000 0.579 64 K N 3.499 123.863 120.400 -0.061 0.000 2.395 64 K HA 0.343 4.663 4.320 0.000 0.000 0.245 64 K C -2.045 174.438 176.600 -0.196 0.000 1.017 64 K CA -1.940 54.245 56.287 -0.171 0.000 0.852 64 K CB 0.956 33.266 32.500 -0.316 0.000 1.311 64 K HN 0.062 nan 8.250 nan 0.000 0.452 65 P HA -0.109 nan 4.420 nan 0.000 0.216 65 P C -1.570 175.715 177.300 -0.026 0.000 1.150 65 P CA 1.620 64.796 63.100 0.126 0.000 0.843 65 P CB -0.554 31.189 31.700 0.070 0.000 0.787 66 P HA -0.147 nan 4.420 nan 0.000 0.220 66 P C 1.053 178.246 177.300 -0.178 0.000 1.148 66 P CA 1.471 64.447 63.100 -0.206 0.000 0.803 66 P CB -0.462 31.057 31.700 -0.301 0.000 0.782 67 H N -2.337 116.646 119.070 -0.145 0.000 2.363 67 H HA 0.031 4.587 4.556 0.000 0.000 0.301 67 H C 1.586 176.834 175.328 -0.132 0.000 1.074 67 H CA 0.796 56.771 56.048 -0.123 0.000 1.354 67 H CB -0.734 28.895 29.762 -0.222 0.000 1.397 67 H HN 0.127 nan 8.280 nan 0.000 0.516 68 F N 0.894 120.896 119.950 0.087 0.000 2.293 68 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 68 F C 2.520 178.294 175.800 -0.043 0.000 1.086 68 F CA 1.004 58.968 58.000 -0.061 0.000 1.375 68 F CB 0.101 39.007 39.000 -0.157 0.000 1.045 68 F HN 0.260 nan 8.300 nan 0.000 0.516 69 E N 1.175 121.443 120.200 0.114 0.000 2.046 69 E HA -0.214 4.136 4.350 0.000 0.000 0.190 69 E C 2.240 178.821 176.600 -0.032 0.000 0.982 69 E CA 0.998 57.421 56.400 0.038 0.000 0.800 69 E CB -0.095 29.611 29.700 0.011 0.000 0.756 69 E HN 0.264 nan 8.360 nan 0.000 0.449 70 K N -0.674 119.674 120.400 -0.088 0.000 2.211 70 K HA -0.107 4.213 4.320 0.000 0.000 0.203 70 K C -0.251 176.067 176.600 -0.469 0.000 1.050 70 K CA 0.836 56.948 56.287 -0.292 0.000 0.945 70 K CB 0.132 32.401 32.500 -0.386 0.000 0.732 70 K HN 0.180 nan 8.250 nan 0.000 0.451 71 Y N 0.216 120.510 120.300 -0.011 0.000 2.837 71 Y HA 0.265 4.815 4.550 0.000 0.000 0.356 71 Y C -2.063 173.830 175.900 -0.012 0.000 1.035 71 Y CA -2.407 55.679 58.100 -0.022 0.000 1.165 71 Y CB 1.482 39.901 38.460 -0.067 0.000 1.147 71 Y HN 0.106 nan 8.280 nan 0.000 0.628 72 P HA -0.168 nan 4.420 nan 0.000 0.230 72 P C 1.110 178.449 177.300 0.065 0.000 1.158 72 P CA 1.244 64.381 63.100 0.062 0.000 0.769 72 P CB 0.439 32.163 31.700 0.040 0.000 0.807 73 E N -0.206 120.045 120.200 0.086 0.000 2.479 73 E HA -0.015 4.335 4.350 0.000 0.000 0.193 73 E C 1.627 178.265 176.600 0.064 0.000 1.049 73 E CA 0.033 56.477 56.400 0.074 0.000 0.870 73 E CB -0.858 28.889 29.700 0.079 0.000 0.944 73 E HN 0.154 nan 8.360 nan 0.000 0.492 74 L N 1.724 122.985 121.223 0.065 0.000 2.046 74 L HA -0.144 4.196 4.340 0.000 0.000 0.208 74 L C 2.223 179.151 176.870 0.097 0.000 1.077 74 L CA 1.792 56.652 54.840 0.033 0.000 0.747 74 L CB -0.699 41.339 42.059 -0.035 0.000 0.896 74 L HN 0.092 nan 8.230 nan 0.000 0.432 75 H N -0.871 118.309 119.070 0.183 0.000 2.319 75 H HA -0.209 4.347 4.556 0.000 0.000 0.297 75 H C 2.215 177.445 175.328 -0.164 0.000 1.097 75 H CA 1.929 58.005 56.048 0.047 0.000 1.285 75 H CB -0.366 29.435 29.762 0.066 0.000 1.368 75 H HN 0.400 nan 8.280 nan 0.000 0.495 76 Q N 0.674 120.502 119.800 0.047 0.000 2.079 76 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 76 Q C 2.405 178.342 176.000 -0.106 0.000 0.974 76 Q CA 0.864 56.641 55.803 -0.044 0.000 0.840 76 Q CB -0.551 28.188 28.738 0.001 0.000 0.898 76 Q HN 0.326 nan 8.270 nan 0.000 0.430 77 L N -0.598 120.589 121.223 -0.060 0.000 2.013 77 L HA -0.157 4.183 4.340 0.000 0.000 0.212 77 L C 2.053 178.816 176.870 -0.178 0.000 1.073 77 L CA 1.786 56.587 54.840 -0.066 0.000 0.753 77 L CB -0.875 41.188 42.059 0.008 0.000 0.890 77 L HN 0.163 nan 8.230 nan 0.000 0.432 78 V N 0.249 120.037 119.914 -0.211 0.000 2.307 78 V HA -0.285 3.835 4.120 0.000 0.000 0.245 78 V C 2.549 178.406 176.094 -0.395 0.000 1.045 78 V CA 1.973 64.090 62.300 -0.304 0.000 1.024 78 V CB -0.998 30.539 31.823 -0.477 0.000 0.651 78 V HN 0.638 nan 8.190 nan 0.000 0.449 79 N N 0.305 118.737 118.700 -0.446 0.000 2.069 79 N HA -0.228 4.512 4.740 0.000 0.000 0.191 79 N C 1.545 176.859 175.510 -0.326 0.000 1.031 79 N CA 2.008 54.831 53.050 -0.378 0.000 0.852 79 N CB -0.141 38.154 38.487 -0.321 0.000 1.018 79 N HN 0.454 nan 8.380 nan 0.000 0.423 80 D N -0.266 119.909 120.400 -0.374 0.000 2.144 80 D HA -0.082 4.559 4.640 0.000 0.000 0.199 80 D C 1.737 177.582 176.300 -0.758 0.000 0.984 80 D CA 1.087 54.760 54.000 -0.545 0.000 0.834 80 D CB -0.603 39.801 40.800 -0.661 0.000 0.955 80 D HN 0.318 nan 8.370 nan 0.000 0.465 81 T N 1.287 115.446 114.554 -0.659 0.000 2.684 81 T HA -0.099 4.251 4.350 0.000 0.000 0.267 81 T C 2.255 176.822 174.700 -0.222 0.000 1.036 81 T CA 0.683 62.538 62.100 -0.408 0.000 1.148 81 T CB -0.350 68.422 68.868 -0.161 0.000 0.863 81 T HN 0.130 nan 8.240 nan 0.000 0.436 82 L N 0.384 121.484 121.223 -0.205 0.000 2.046 82 L HA -0.122 4.218 4.340 0.000 0.000 0.208 82 L C 2.694 179.493 176.870 -0.119 0.000 1.077 82 L CA 1.467 56.227 54.840 -0.134 0.000 0.747 82 L CB -0.506 41.466 42.059 -0.145 0.000 0.896 82 L HN 0.220 nan 8.230 nan 0.000 0.432 83 K N 0.088 120.392 120.400 -0.160 0.000 2.057 83 K HA -0.153 4.167 4.320 0.000 0.000 0.207 83 K C 2.278 178.829 176.600 -0.082 0.000 1.049 83 K CA 1.338 57.553 56.287 -0.119 0.000 0.931 83 K CB -0.305 32.116 32.500 -0.132 0.000 0.714 83 K HN 0.289 nan 8.250 nan 0.000 0.440 84 A N 1.455 124.210 122.820 -0.108 0.000 1.892 84 A HA -0.189 4.131 4.320 0.000 0.000 0.218 84 A C 2.133 179.730 177.584 0.021 0.000 1.188 84 A CA 1.452 53.495 52.037 0.010 0.000 0.631 84 A CB -0.730 18.351 19.000 0.135 0.000 0.822 84 A HN 0.182 nan 8.150 nan 0.000 0.447 85 L N -0.560 120.662 121.223 -0.002 0.000 2.046 85 L HA -0.173 4.167 4.340 0.000 0.000 0.208 85 L C 2.889 179.759 176.870 -0.000 0.000 1.077 85 L CA 1.495 56.340 54.840 0.009 0.000 0.747 85 L CB -0.396 41.667 42.059 0.006 0.000 0.896 85 L HN 0.334 nan 8.230 nan 0.000 0.432 86 S N -0.240 115.450 115.700 -0.016 0.000 2.370 86 S HA -0.207 4.263 4.470 0.000 0.000 0.226 86 S C 2.153 176.749 174.600 -0.007 0.000 1.033 86 S CA 1.272 59.463 58.200 -0.015 0.000 1.011 86 S CB -0.314 62.870 63.200 -0.026 0.000 0.852 86 S HN 0.521 nan 8.310 nan 0.000 0.457 87 A N 1.397 124.215 122.820 -0.002 0.000 1.930 87 A HA 0.182 4.503 4.320 0.000 0.000 0.217 87 A C 2.345 179.936 177.584 0.012 0.000 1.175 87 A CA 1.574 53.616 52.037 0.007 0.000 0.627 87 A CB -1.003 18.007 19.000 0.017 0.000 0.815 87 A HN 0.507 nan 8.150 nan 0.000 0.443 88 A N -0.270 122.561 122.820 0.018 0.000 1.902 88 A HA -0.158 4.162 4.320 0.000 0.000 0.217 88 A C 2.095 179.684 177.584 0.008 0.000 1.181 88 A CA 1.849 53.897 52.037 0.019 0.000 0.623 88 A CB -0.465 18.551 19.000 0.027 0.000 0.818 88 A HN 0.513 nan 8.150 nan 0.000 0.443 89 K N -1.042 119.360 120.400 0.003 0.000 2.059 89 K HA -0.187 4.134 4.320 0.000 0.000 0.212 89 K C 1.850 178.446 176.600 -0.006 0.000 1.050 89 K CA 1.459 57.743 56.287 -0.004 0.000 0.927 89 K CB -0.477 32.019 32.500 -0.007 0.000 0.714 89 K HN 0.488 nan 8.250 nan 0.000 0.447 90 G N -0.254 108.544 108.800 -0.004 0.000 2.848 90 G HA2 -0.065 3.895 3.960 0.000 0.000 0.208 90 G HA3 -0.065 3.895 3.960 0.000 0.000 0.208 90 G C 0.228 175.128 174.900 -0.001 0.000 1.152 90 G CA 0.022 45.119 45.100 -0.004 0.000 0.789 90 G HN 0.182 nan 8.290 nan 0.000 0.531 91 S N -1.155 114.546 115.700 0.002 0.000 2.566 91 S HA 0.489 4.959 4.470 0.000 0.000 0.298 91 S C 0.719 175.323 174.600 0.006 0.000 1.083 91 S CA -0.783 57.420 58.200 0.006 0.000 0.978 91 S CB 1.538 64.744 63.200 0.011 0.000 1.073 91 S HN 0.160 nan 8.310 nan 0.000 0.491 92 K N 1.022 121.428 120.400 0.009 0.000 2.374 92 K HA 0.126 4.446 4.320 0.000 0.000 0.196 92 K C -0.387 176.225 176.600 0.019 0.000 1.023 92 K CA -0.079 56.216 56.287 0.014 0.000 1.103 92 K CB 0.098 32.609 32.500 0.018 0.000 0.848 92 K HN 0.474 nan 8.250 nan 0.000 0.528 93 D N 2.235 122.645 120.400 0.017 0.000 2.325 93 D HA 0.039 4.679 4.640 0.000 0.000 0.251 93 D C -1.641 174.671 176.300 0.019 0.000 1.196 93 D CA -2.467 51.544 54.000 0.018 0.000 0.866 93 D CB 1.394 42.204 40.800 0.016 0.000 1.101 93 D HN -0.107 nan 8.370 nan 0.000 0.476 94 P HA -0.089 nan 4.420 nan 0.000 0.228 94 P C 0.863 178.174 177.300 0.018 0.000 1.151 94 P CA 0.560 63.672 63.100 0.021 0.000 0.770 94 P CB 0.155 31.868 31.700 0.021 0.000 0.786 95 A N 0.473 123.303 122.820 0.016 0.000 2.015 95 A HA -0.129 4.192 4.320 0.000 0.000 0.219 95 A C 2.288 179.882 177.584 0.018 0.000 1.163 95 A CA 2.210 54.255 52.037 0.013 0.000 0.646 95 A CB -1.724 17.281 19.000 0.009 0.000 0.806 95 A HN 0.367 nan 8.150 nan 0.000 0.448 96 T N -2.902 111.666 114.554 0.023 0.000 2.857 96 T HA 0.052 4.402 4.350 0.000 0.000 0.266 96 T C 1.948 176.672 174.700 0.040 0.000 1.048 96 T CA 1.490 63.610 62.100 0.033 0.000 1.139 96 T CB -0.897 67.988 68.868 0.029 0.000 0.874 96 T HN 0.359 nan 8.240 nan 0.000 0.455 97 G N 1.139 109.958 108.800 0.032 0.000 2.446 97 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 97 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 97 G C 1.656 176.578 174.900 0.036 0.000 1.168 97 G CA 1.153 46.274 45.100 0.034 0.000 0.771 97 G HN 0.555 nan 8.290 nan 0.000 0.551 98 Q N 0.545 120.360 119.800 0.025 0.000 2.084 98 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 98 Q C 2.401 178.408 176.000 0.011 0.000 0.978 98 Q CA 1.886 57.698 55.803 0.016 0.000 0.844 98 Q CB -0.368 28.373 28.738 0.005 0.000 0.898 98 Q HN 0.533 nan 8.270 nan 0.000 0.426 99 K N -0.778 119.631 120.400 0.015 0.000 2.044 99 K HA -0.191 4.129 4.320 0.000 0.000 0.210 99 K C 1.864 178.523 176.600 0.098 0.000 1.049 99 K CA 1.391 57.684 56.287 0.009 0.000 0.927 99 K CB -0.325 32.204 32.500 0.048 0.000 0.713 99 K HN 0.282 nan 8.250 nan 0.000 0.443 100 A N 1.217 124.120 122.820 0.138 0.000 1.902 100 A HA -0.134 4.186 4.320 0.000 0.000 0.217 100 A C 2.129 179.796 177.584 0.140 0.000 1.181 100 A CA 1.307 53.450 52.037 0.176 0.000 0.623 100 A CB -0.610 18.454 19.000 0.106 0.000 0.818 100 A HN 0.315 nan 8.150 nan 0.000 0.443 101 L N -0.412 120.859 121.223 0.080 0.000 2.042 101 L HA -0.222 4.119 4.340 0.000 0.000 0.210 101 L C 2.125 179.023 176.870 0.047 0.000 1.076 101 L CA 1.485 56.361 54.840 0.059 0.000 0.749 101 L CB -0.683 41.398 42.059 0.037 0.000 0.893 101 L HN 0.326 nan 8.230 nan 0.000 0.432 102 D N -0.721 119.682 120.400 0.005 0.000 2.097 102 D HA -0.206 4.434 4.640 0.000 0.000 0.195 102 D C 2.108 178.385 176.300 -0.039 0.000 0.989 102 D CA 1.498 55.463 54.000 -0.058 0.000 0.827 102 D CB -0.286 40.417 40.800 -0.161 0.000 0.966 102 D HN 0.338 nan 8.370 nan 0.000 0.456 103 Y N 0.920 121.227 120.300 0.013 0.000 2.145 103 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 103 Y C 2.552 178.462 175.900 0.017 0.000 1.145 103 Y CA 0.511 58.617 58.100 0.009 0.000 1.148 103 Y CB -0.191 38.269 38.460 -0.000 0.000 0.981 103 Y HN -0.076 nan 8.280 nan 0.000 0.507 104 I N -0.333 120.352 120.570 0.192 0.000 2.194 104 I HA -0.397 3.774 4.170 0.000 0.000 0.246 104 I C 2.600 178.779 176.117 0.103 0.000 1.093 104 I CA 1.249 62.622 61.300 0.122 0.000 1.355 104 I CB -0.623 37.433 38.000 0.093 0.000 1.046 104 I HN 0.220 nan 8.210 nan 0.000 0.413 105 A N 0.024 122.896 122.820 0.087 0.000 1.978 105 A HA -0.268 4.052 4.320 0.000 0.000 0.220 105 A C 2.239 179.875 177.584 0.086 0.000 1.170 105 A CA 1.639 53.724 52.037 0.079 0.000 0.636 105 A CB -0.557 18.473 19.000 0.050 0.000 0.810 105 A HN 0.497 nan 8.150 nan 0.000 0.448 106 Q N -0.499 119.350 119.800 0.082 0.000 2.046 106 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 106 Q C 2.013 178.059 176.000 0.077 0.000 0.975 106 Q CA 1.578 57.427 55.803 0.077 0.000 0.836 106 Q CB -0.324 28.466 28.738 0.087 0.000 0.896 106 Q HN 0.755 nan 8.270 nan 0.000 0.428 107 I N 1.104 121.732 120.570 0.096 0.000 2.208 107 I HA -0.300 3.870 4.170 0.000 0.000 0.245 107 I C 2.330 178.540 176.117 0.155 0.000 1.097 107 I CA 1.253 62.617 61.300 0.106 0.000 1.363 107 I CB -0.462 37.619 38.000 0.135 0.000 1.051 107 I HN 0.344 nan 8.210 nan 0.000 0.413 108 D N 1.486 121.976 120.400 0.149 0.000 2.117 108 D HA -0.258 4.383 4.640 0.000 0.000 0.197 108 D C 2.140 178.632 176.300 0.320 0.000 0.987 108 D CA 1.452 55.584 54.000 0.221 0.000 0.829 108 D CB 0.083 41.018 40.800 0.224 0.000 0.961 108 D HN 0.287 nan 8.370 nan 0.000 0.460 109 K N 0.496 121.025 120.400 0.215 0.000 2.001 109 K HA -0.179 4.141 4.320 0.000 0.000 0.214 109 K C 2.542 179.223 176.600 0.135 0.000 1.050 109 K CA 1.416 57.813 56.287 0.184 0.000 0.934 109 K CB -0.240 32.327 32.500 0.112 0.000 0.718 109 K HN 0.178 nan 8.250 nan 0.000 0.443 110 I N 0.420 120.999 120.570 0.014 0.000 2.127 110 I HA -0.288 3.882 4.170 0.000 0.000 0.241 110 I C 2.350 178.437 176.117 -0.049 0.000 1.075 110 I CA 1.428 62.604 61.300 -0.206 0.000 1.334 110 I CB -0.439 37.268 38.000 -0.488 0.000 1.040 110 I HN 0.223 nan 8.210 nan 0.000 0.405 111 F N 0.987 120.916 119.950 -0.035 0.000 2.063 111 F HA -0.293 4.234 4.527 0.001 0.000 0.298 111 F C 2.076 177.659 175.800 -0.361 0.000 1.109 111 F CA 1.905 59.762 58.000 -0.239 0.000 1.212 111 F CB -0.520 38.178 39.000 -0.503 0.000 0.973 111 F HN 0.013 nan 8.300 nan 0.000 0.480 112 W N 0.630 121.961 121.300 0.052 0.000 2.467 112 W HA -0.015 4.645 4.660 -0.000 0.000 0.275 112 W C 2.358 178.834 176.519 -0.071 0.000 1.239 112 W CA 0.977 58.295 57.345 -0.045 0.000 1.266 112 W CB -0.507 28.998 29.460 0.077 0.000 1.112 112 W HN 0.045 nan 8.180 nan 0.000 0.576 113 E N -0.256 120.029 120.200 0.142 0.000 2.085 113 E HA -0.227 4.123 4.350 0.000 0.000 0.194 113 E C 2.224 178.868 176.600 0.074 0.000 0.994 113 E CA 2.215 58.690 56.400 0.125 0.000 0.801 113 E CB -0.393 29.412 29.700 0.174 0.000 0.743 113 E HN 0.261 nan 8.360 nan 0.000 0.453 114 T N -0.804 113.732 114.554 -0.030 0.000 3.035 114 T HA -0.012 4.338 4.350 0.000 0.000 0.268 114 T C 1.536 176.178 174.700 -0.097 0.000 1.109 114 T CA 0.445 62.525 62.100 -0.033 0.000 1.119 114 T CB 0.085 68.847 68.868 -0.178 0.000 0.900 114 T HN -0.095 nan 8.240 nan 0.000 0.503 115 K N 1.278 121.548 120.400 -0.216 0.000 2.366 115 K HA 0.183 4.503 4.320 0.000 0.000 0.198 115 K C 0.960 177.572 176.600 0.020 0.000 1.044 115 K CA 0.457 56.658 56.287 -0.143 0.000 0.973 115 K CB 0.077 32.459 32.500 -0.197 0.000 0.767 115 K HN 0.548 nan 8.250 nan 0.000 0.475 116 K N 0.000 120.431 120.400 0.051 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.326 56.287 0.066 0.000 0.838 116 K CB 0.000 32.547 32.500 0.078 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543