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 1t6u_1_L DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKAMSAAKG 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 0.000 175.285 175.328 -0.071 0.000 0.993 1 H CA 0.000 55.800 56.048 -0.413 0.000 1.023 1 H CB 0.000 29.582 29.762 -0.300 0.000 1.292 2 C N -0.080 119.235 119.300 0.024 0.000 2.791 2 C HA 0.443 4.903 4.460 0.000 0.000 0.270 2 C C 0.817 175.819 174.990 0.021 0.000 1.257 2 C CA 0.376 59.343 59.018 -0.085 0.000 1.699 2 C CB -0.209 27.492 27.740 -0.066 0.000 1.904 2 C HN 0.527 nan 8.230 nan 0.000 0.603 3 D N -0.701 119.740 120.400 0.068 0.000 3.068 3 D HA -0.162 4.478 4.640 0.000 0.000 0.218 3 D C 0.596 176.935 176.300 0.064 0.000 1.145 3 D CA 0.887 54.938 54.000 0.084 0.000 0.896 3 D CB -1.366 39.478 40.800 0.073 0.000 1.105 3 D HN 0.521 nan 8.370 nan 0.000 0.423 4 L N 0.727 121.985 121.223 0.058 0.000 1.994 4 L HA 0.136 4.476 4.340 0.000 0.000 0.208 4 L C -1.084 175.815 176.870 0.049 0.000 1.071 4 L CA 1.478 56.346 54.840 0.046 0.000 0.745 4 L CB -1.211 40.872 42.059 0.041 0.000 0.892 4 L HN 0.143 nan 8.230 nan 0.000 0.431 5 P HA 0.129 nan 4.420 nan 0.000 0.278 5 P C 0.442 177.777 177.300 0.059 0.000 1.238 5 P CA -0.104 63.046 63.100 0.083 0.000 0.794 5 P CB 1.119 32.888 31.700 0.115 0.000 0.955 6 C N -1.285 118.038 119.300 0.038 0.000 2.780 6 C HA 0.509 4.969 4.460 0.000 0.000 0.267 6 C C 1.610 176.592 174.990 -0.013 0.000 1.266 6 C CA 0.419 59.441 59.018 0.007 0.000 1.709 6 C CB -1.187 26.552 27.740 -0.001 0.000 1.975 6 C HN 0.807 nan 8.230 nan 0.000 0.582 7 G N 0.791 109.602 108.800 0.019 0.000 2.184 7 G HA2 -0.198 3.763 3.960 0.000 0.000 0.264 7 G HA3 -0.198 3.763 3.960 0.000 0.000 0.264 7 G C -0.095 174.830 174.900 0.042 0.000 0.975 7 G CA 0.377 45.547 45.100 0.116 0.000 0.642 7 G HN 0.898 nan 8.290 nan 0.000 0.536 8 V N 0.788 120.547 119.914 -0.259 0.000 2.370 8 V HA 0.735 4.856 4.120 0.000 0.000 0.283 8 V C -0.331 175.379 176.094 -0.639 0.000 1.023 8 V CA -0.632 61.471 62.300 -0.329 0.000 0.857 8 V CB 0.831 32.413 31.823 -0.402 0.000 0.985 8 V HN 0.275 nan 8.190 nan 0.000 0.443 9 Y N 2.171 122.381 120.300 -0.149 0.000 2.534 9 Y HA 0.700 5.250 4.550 0.000 0.000 0.345 9 Y C -0.380 175.320 175.900 -0.334 0.000 1.031 9 Y CA -1.035 56.934 58.100 -0.217 0.000 1.022 9 Y CB 2.329 40.653 38.460 -0.226 0.000 1.292 9 Y HN 0.539 nan 8.280 nan 0.000 0.459 10 D N 2.144 122.351 120.400 -0.322 0.000 2.804 10 D HA 0.248 4.888 4.640 0.000 0.000 0.209 10 D C -2.529 173.477 176.300 -0.490 0.000 1.314 10 D CA -1.780 51.936 54.000 -0.473 0.000 0.894 10 D CB 2.871 43.598 40.800 -0.121 0.000 1.615 10 D HN 0.145 nan 8.370 nan 0.000 0.571 11 P HA -0.069 nan 4.420 nan 0.000 0.222 11 P C 1.069 178.270 177.300 -0.164 0.000 1.142 11 P CA 0.981 63.858 63.100 -0.372 0.000 0.788 11 P CB 0.272 31.769 31.700 -0.339 0.000 0.767 12 A N -0.267 122.486 122.820 -0.111 0.000 2.024 12 A HA -0.282 4.038 4.320 0.000 0.000 0.220 12 A C 2.179 179.700 177.584 -0.106 0.000 1.164 12 A CA 1.501 53.504 52.037 -0.057 0.000 0.643 12 A CB -0.998 17.991 19.000 -0.018 0.000 0.806 12 A HN 0.260 nan 8.150 nan 0.000 0.451 13 Q N -0.637 119.040 119.800 -0.205 0.000 2.050 13 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 13 Q C 2.484 178.328 176.000 -0.260 0.000 0.980 13 Q CA 1.489 57.067 55.803 -0.375 0.000 0.840 13 Q CB -0.409 27.859 28.738 -0.782 0.000 0.898 13 Q HN 0.693 nan 8.270 nan 0.000 0.424 14 A N 1.407 124.158 122.820 -0.114 0.000 1.902 14 A HA -0.211 4.109 4.320 0.000 0.000 0.217 14 A C 2.081 179.699 177.584 0.057 0.000 1.181 14 A CA 1.467 53.554 52.037 0.083 0.000 0.623 14 A CB -0.538 18.517 19.000 0.092 0.000 0.818 14 A HN 0.233 nan 8.150 nan 0.000 0.443 15 R N -0.237 120.272 120.500 0.013 0.000 2.073 15 R HA -0.114 4.227 4.340 0.000 0.000 0.234 15 R C 1.939 178.254 176.300 0.026 0.000 1.134 15 R CA 1.911 58.026 56.100 0.024 0.000 0.952 15 R CB -0.430 29.880 30.300 0.017 0.000 0.850 15 R HN 0.548 nan 8.270 nan 0.000 0.433 16 I N 1.025 121.602 120.570 0.013 0.000 2.286 16 I HA -0.237 3.933 4.170 0.000 0.000 0.248 16 I C 2.209 178.348 176.117 0.038 0.000 1.115 16 I CA 1.128 62.439 61.300 0.018 0.000 1.392 16 I CB -0.258 37.745 38.000 0.004 0.000 1.065 16 I HN 0.179 nan 8.210 nan 0.000 0.418 17 E N 1.005 121.243 120.200 0.064 0.000 2.106 17 E HA -0.152 4.198 4.350 0.000 0.000 0.192 17 E C 2.383 179.019 176.600 0.060 0.000 0.984 17 E CA 1.405 57.852 56.400 0.078 0.000 0.806 17 E CB -0.324 29.457 29.700 0.135 0.000 0.750 17 E HN 0.505 nan 8.360 nan 0.000 0.458 18 A N 1.421 124.277 122.820 0.060 0.000 1.969 18 A HA -0.194 4.126 4.320 0.000 0.000 0.218 18 A C 2.025 179.632 177.584 0.038 0.000 1.169 18 A CA 1.386 53.453 52.037 0.050 0.000 0.635 18 A CB -0.407 18.627 19.000 0.056 0.000 0.810 18 A HN 0.205 nan 8.150 nan 0.000 0.445 19 E N 0.256 120.476 120.200 0.034 0.000 2.110 19 E HA -0.172 4.178 4.350 0.000 0.000 0.193 19 E C 2.383 178.998 176.600 0.026 0.000 0.988 19 E CA 1.499 57.915 56.400 0.027 0.000 0.804 19 E CB -0.193 29.521 29.700 0.023 0.000 0.745 19 E HN 0.812 nan 8.360 nan 0.000 0.458 20 S N 0.489 116.205 115.700 0.028 0.000 2.368 20 S HA -0.124 4.347 4.470 0.000 0.000 0.224 20 S C 2.228 176.839 174.600 0.020 0.000 1.029 20 S CA 1.002 59.216 58.200 0.024 0.000 0.988 20 S CB -0.531 62.684 63.200 0.024 0.000 0.838 20 S HN 0.058 nan 8.310 nan 0.000 0.462 21 V N 2.622 122.549 119.914 0.021 0.000 2.287 21 V HA -0.206 3.915 4.120 0.000 0.000 0.248 21 V C 2.820 178.924 176.094 0.018 0.000 1.053 21 V CA 2.351 64.660 62.300 0.016 0.000 1.027 21 V CB -0.812 31.023 31.823 0.020 0.000 0.646 21 V HN 0.599 nan 8.190 nan 0.000 0.447 22 K N 0.020 120.433 120.400 0.022 0.000 2.057 22 K HA -0.162 4.158 4.320 0.000 0.000 0.207 22 K C 2.192 178.807 176.600 0.025 0.000 1.049 22 K CA 1.487 57.788 56.287 0.023 0.000 0.931 22 K CB -0.311 32.202 32.500 0.022 0.000 0.714 22 K HN 0.429 nan 8.250 nan 0.000 0.440 23 A N 0.653 123.489 122.820 0.027 0.000 1.902 23 A HA -0.107 4.214 4.320 0.000 0.000 0.217 23 A C 2.213 179.823 177.584 0.043 0.000 1.181 23 A CA 1.578 53.636 52.037 0.034 0.000 0.623 23 A CB -0.595 18.425 19.000 0.033 0.000 0.818 23 A HN 0.174 nan 8.150 nan 0.000 0.443 24 V N -0.018 119.915 119.914 0.031 0.000 2.343 24 V HA -0.341 3.779 4.120 0.000 0.000 0.247 24 V C 2.640 178.756 176.094 0.035 0.000 1.051 24 V CA 2.302 64.616 62.300 0.025 0.000 1.036 24 V CB -1.004 30.808 31.823 -0.018 0.000 0.654 24 V HN 0.654 nan 8.190 nan 0.000 0.451 25 Q N -0.194 119.622 119.800 0.026 0.000 2.061 25 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 25 Q C 2.284 178.312 176.000 0.047 0.000 0.984 25 Q CA 2.153 57.974 55.803 0.030 0.000 0.846 25 Q CB -0.249 28.502 28.738 0.022 0.000 0.902 25 Q HN 0.706 nan 8.270 nan 0.000 0.421 26 E N 0.753 120.981 120.200 0.046 0.000 2.077 26 E HA -0.181 4.169 4.350 0.000 0.000 0.193 26 E C 1.900 178.543 176.600 0.071 0.000 0.989 26 E CA 1.026 57.455 56.400 0.048 0.000 0.800 26 E CB 0.021 29.744 29.700 0.038 0.000 0.746 26 E HN 0.223 nan 8.360 nan 0.000 0.452 27 K N 0.166 120.629 120.400 0.105 0.000 2.148 27 K HA -0.057 4.263 4.320 0.000 0.000 0.204 27 K C 2.060 178.813 176.600 0.255 0.000 1.050 27 K CA 0.999 57.389 56.287 0.171 0.000 0.942 27 K CB -0.040 32.619 32.500 0.265 0.000 0.724 27 K HN 0.143 nan 8.250 nan 0.000 0.446 28 M N 0.094 119.827 119.600 0.221 0.000 2.279 28 M HA -0.121 4.360 4.480 0.000 0.000 0.264 28 M C 2.146 178.532 176.300 0.143 0.000 1.062 28 M CA 1.196 56.631 55.300 0.225 0.000 1.099 28 M CB -0.164 32.499 32.600 0.105 0.000 1.394 28 M HN 0.162 nan 8.290 nan 0.000 0.426 29 A N -0.165 122.709 122.820 0.090 0.000 2.119 29 A HA 0.105 4.425 4.320 0.000 0.000 0.217 29 A C 2.043 179.648 177.584 0.035 0.000 1.153 29 A CA 1.419 53.488 52.037 0.054 0.000 0.692 29 A CB -0.718 18.305 19.000 0.038 0.000 0.799 29 A HN 0.544 nan 8.150 nan 0.000 0.458 30 G N -1.316 107.500 108.800 0.026 0.000 3.324 30 G HA2 0.268 4.228 3.960 0.000 0.000 0.251 30 G HA3 0.268 4.228 3.960 0.000 0.000 0.251 30 G C -0.043 174.813 174.900 -0.074 0.000 1.072 30 G CA 0.091 45.179 45.100 -0.021 0.000 0.787 30 G HN 0.334 nan 8.290 nan 0.000 0.537 31 N N 1.091 119.747 118.700 -0.074 0.000 2.629 31 N HA 0.109 4.850 4.740 0.000 0.000 0.277 31 N C -0.389 175.122 175.510 0.002 0.000 1.188 31 N CA -0.513 52.443 53.050 -0.157 0.000 0.835 31 N CB 1.594 39.740 38.487 -0.569 0.000 1.420 31 N HN 0.049 nan 8.380 nan 0.000 0.542 32 D N 0.661 121.072 120.400 0.019 0.000 2.328 32 D HA 0.008 4.648 4.640 0.000 0.000 0.226 32 D C -0.017 176.333 176.300 0.083 0.000 1.066 32 D CA -0.151 53.886 54.000 0.062 0.000 0.861 32 D CB -0.181 40.641 40.800 0.037 0.000 0.912 32 D HN 0.470 nan 8.370 nan 0.000 0.521 33 D N 0.809 121.262 120.400 0.090 0.000 2.472 33 D HA -0.004 4.636 4.640 0.000 0.000 0.248 33 D C -1.440 174.963 176.300 0.173 0.000 1.174 33 D CA -1.201 52.873 54.000 0.122 0.000 0.883 33 D CB 1.301 42.176 40.800 0.126 0.000 1.149 33 D HN -0.095 nan 8.370 nan 0.000 0.488 34 P HA -0.176 nan 4.420 nan 0.000 0.215 34 P C 0.819 178.212 177.300 0.155 0.000 1.153 34 P CA 1.175 64.347 63.100 0.121 0.000 0.853 34 P CB 0.059 31.815 31.700 0.093 0.000 0.788 35 H N -1.612 117.506 119.070 0.079 0.000 2.353 35 H HA -0.132 4.425 4.556 0.000 0.000 0.300 35 H C 1.795 177.172 175.328 0.083 0.000 1.090 35 H CA 1.470 57.558 56.048 0.067 0.000 1.327 35 H CB -1.050 28.752 29.762 0.067 0.000 1.383 35 H HN 0.012 nan 8.280 nan 0.000 0.508 36 F N 0.844 120.811 119.950 0.029 0.000 2.095 36 F HA -0.248 4.279 4.527 0.000 0.000 0.298 36 F C 2.325 178.095 175.800 -0.049 0.000 1.104 36 F CA 1.576 59.556 58.000 -0.033 0.000 1.232 36 F CB -0.085 38.922 39.000 0.012 0.000 0.987 36 F HN 0.197 nan 8.300 nan 0.000 0.475 37 Q N -0.198 119.636 119.800 0.057 0.000 2.084 37 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 37 Q C 2.236 178.152 176.000 -0.140 0.000 0.978 37 Q CA 2.208 57.990 55.803 -0.035 0.000 0.844 37 Q CB -1.044 27.726 28.738 0.053 0.000 0.898 37 Q HN 0.408 nan 8.270 nan 0.000 0.426 38 T N 1.089 115.572 114.554 -0.118 0.000 2.708 38 T HA -0.107 4.243 4.350 0.000 0.000 0.266 38 T C 1.908 176.482 174.700 -0.210 0.000 1.037 38 T CA 1.106 63.125 62.100 -0.134 0.000 1.146 38 T CB -0.103 68.707 68.868 -0.097 0.000 0.865 38 T HN 0.284 nan 8.240 nan 0.000 0.435 39 R N 1.047 121.356 120.500 -0.318 0.000 2.091 39 R HA -0.008 4.332 4.340 0.000 0.000 0.238 39 R C 2.818 178.918 176.300 -0.333 0.000 1.136 39 R CA 1.331 57.231 56.100 -0.334 0.000 0.959 39 R CB -0.517 29.549 30.300 -0.391 0.000 0.856 39 R HN 0.361 nan 8.270 nan 0.000 0.437 40 A N 0.476 123.014 122.820 -0.471 0.000 1.933 40 A HA -0.157 4.164 4.320 0.000 0.000 0.218 40 A C 2.168 179.626 177.584 -0.210 0.000 1.175 40 A CA 1.939 53.736 52.037 -0.400 0.000 0.628 40 A CB -0.750 17.934 19.000 -0.528 0.000 0.814 40 A HN 0.283 nan 8.150 nan 0.000 0.444 41 T N -0.331 114.119 114.554 -0.174 0.000 2.777 41 T HA -0.107 4.243 4.350 0.000 0.000 0.266 41 T C 1.901 176.546 174.700 -0.092 0.000 1.040 41 T CA 1.486 63.522 62.100 -0.105 0.000 1.141 41 T CB -0.472 68.347 68.868 -0.081 0.000 0.868 41 T HN 0.160 nan 8.240 nan 0.000 0.444 42 V N 1.444 121.294 119.914 -0.107 0.000 2.252 42 V HA -0.184 3.936 4.120 0.000 0.000 0.249 42 V C 2.384 178.430 176.094 -0.080 0.000 1.056 42 V CA 1.703 63.951 62.300 -0.088 0.000 1.022 42 V CB -0.584 31.180 31.823 -0.097 0.000 0.641 42 V HN 0.471 nan 8.190 nan 0.000 0.445 43 I N -0.436 120.075 120.570 -0.099 0.000 2.286 43 I HA -0.226 3.944 4.170 0.000 0.000 0.245 43 I C 2.563 178.645 176.117 -0.059 0.000 1.104 43 I CA 1.674 62.927 61.300 -0.079 0.000 1.397 43 I CB -0.376 37.566 38.000 -0.096 0.000 1.072 43 I HN 0.279 nan 8.210 nan 0.000 0.417 44 K N 1.125 121.485 120.400 -0.065 0.000 2.063 44 K HA -0.286 4.035 4.320 0.000 0.000 0.208 44 K C 2.039 178.621 176.600 -0.030 0.000 1.048 44 K CA 1.882 58.144 56.287 -0.041 0.000 0.928 44 K CB -0.011 32.463 32.500 -0.043 0.000 0.713 44 K HN 0.079 nan 8.250 nan 0.000 0.442 45 E N 0.676 120.854 120.200 -0.037 0.000 2.077 45 E HA -0.192 4.158 4.350 0.000 0.000 0.193 45 E C 1.998 178.583 176.600 -0.026 0.000 0.989 45 E CA 1.670 58.052 56.400 -0.029 0.000 0.800 45 E CB 0.060 29.740 29.700 -0.033 0.000 0.746 45 E HN 0.396 nan 8.360 nan 0.000 0.452 46 Q N -0.613 119.169 119.800 -0.031 0.000 2.079 46 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 46 Q C 2.125 178.113 176.000 -0.020 0.000 0.974 46 Q CA 1.200 56.986 55.803 -0.029 0.000 0.840 46 Q CB -0.013 28.706 28.738 -0.033 0.000 0.898 46 Q HN 0.077 nan 8.270 nan 0.000 0.430 47 R N 0.345 120.839 120.500 -0.011 0.000 2.090 47 R HA 0.027 4.367 4.340 0.000 0.000 0.228 47 R C 2.056 178.366 176.300 0.016 0.000 1.110 47 R CA 1.206 57.311 56.100 0.008 0.000 0.973 47 R CB -1.092 29.216 30.300 0.013 0.000 0.869 47 R HN 0.262 nan 8.270 nan 0.000 0.440 48 A N 1.276 124.100 122.820 0.008 0.000 1.933 48 A HA -0.196 4.124 4.320 0.000 0.000 0.218 48 A C 2.180 179.769 177.584 0.009 0.000 1.175 48 A CA 1.698 53.743 52.037 0.013 0.000 0.628 48 A CB -0.337 18.666 19.000 0.006 0.000 0.814 48 A HN 0.305 nan 8.150 nan 0.000 0.444 49 E N 0.257 120.453 120.200 -0.005 0.000 2.077 49 E HA -0.143 4.207 4.350 0.000 0.000 0.193 49 E C 1.812 178.399 176.600 -0.021 0.000 0.989 49 E CA 1.311 57.704 56.400 -0.013 0.000 0.800 49 E CB -0.420 29.264 29.700 -0.025 0.000 0.746 49 E HN 0.592 nan 8.360 nan 0.000 0.452 50 L N -0.105 121.095 121.223 -0.038 0.000 2.046 50 L HA -0.178 4.162 4.340 0.000 0.000 0.208 50 L C 2.535 179.358 176.870 -0.079 0.000 1.077 50 L CA 1.212 55.993 54.840 -0.098 0.000 0.747 50 L CB -0.613 41.420 42.059 -0.043 0.000 0.896 50 L HN 0.250 nan 8.230 nan 0.000 0.432 51 A N 0.053 122.906 122.820 0.054 0.000 1.908 51 A HA -0.234 4.086 4.320 0.000 0.000 0.218 51 A C 2.308 179.942 177.584 0.083 0.000 1.181 51 A CA 1.766 53.878 52.037 0.126 0.000 0.627 51 A CB -0.360 18.698 19.000 0.098 0.000 0.818 51 A HN 0.340 nan 8.150 nan 0.000 0.445 52 K N -1.448 118.976 120.400 0.041 0.000 2.057 52 K HA -0.209 4.111 4.320 0.000 0.000 0.207 52 K C 2.086 178.709 176.600 0.040 0.000 1.049 52 K CA 1.698 58.004 56.287 0.031 0.000 0.931 52 K CB -0.378 32.131 32.500 0.016 0.000 0.714 52 K HN 0.758 nan 8.250 nan 0.000 0.440 53 H N 0.737 119.757 119.070 -0.083 0.000 2.319 53 H HA -0.142 4.414 4.556 0.000 0.000 0.299 53 H C 2.023 177.330 175.328 -0.036 0.000 1.092 53 H CA 1.896 57.883 56.048 -0.101 0.000 1.302 53 H CB -0.003 29.623 29.762 -0.227 0.000 1.373 53 H HN 0.260 nan 8.280 nan 0.000 0.497 54 H N -0.717 118.373 119.070 0.033 0.000 2.353 54 H HA -0.097 4.460 4.556 0.000 0.000 0.300 54 H C 2.637 177.961 175.328 -0.008 0.000 1.090 54 H CA 1.494 57.536 56.048 -0.009 0.000 1.327 54 H CB -0.524 29.273 29.762 0.059 0.000 1.383 54 H HN 0.290 nan 8.280 nan 0.000 0.508 55 V N 0.228 120.223 119.914 0.135 0.000 2.358 55 V HA -0.220 3.900 4.120 0.000 0.000 0.246 55 V C 2.724 178.910 176.094 0.153 0.000 1.047 55 V CA 1.849 64.220 62.300 0.119 0.000 1.035 55 V CB -0.631 31.234 31.823 0.071 0.000 0.658 55 V HN 0.374 nan 8.190 nan 0.000 0.452 56 S N -0.426 115.334 115.700 0.099 0.000 2.370 56 S HA -0.181 4.289 4.470 0.000 0.000 0.226 56 S C 1.980 176.718 174.600 0.230 0.000 1.033 56 S CA 1.889 60.196 58.200 0.178 0.000 1.011 56 S CB -0.197 63.059 63.200 0.094 0.000 0.852 56 S HN 0.334 nan 8.310 nan 0.000 0.457 57 V N 2.069 122.019 119.914 0.061 0.000 2.358 57 V HA -0.132 3.988 4.120 0.000 0.000 0.246 57 V C 2.333 178.571 176.094 0.240 0.000 1.047 57 V CA 1.687 64.046 62.300 0.099 0.000 1.035 57 V CB -0.683 31.124 31.823 -0.027 0.000 0.658 57 V HN 0.464 nan 8.190 nan 0.000 0.452 58 L N -1.460 119.906 121.223 0.237 0.000 2.013 58 L HA -0.252 4.088 4.340 0.000 0.000 0.212 58 L C 2.328 179.448 176.870 0.418 0.000 1.073 58 L CA 2.404 57.370 54.840 0.209 0.000 0.753 58 L CB -0.608 41.546 42.059 0.158 0.000 0.890 58 L HN 0.542 nan 8.230 nan 0.000 0.432 59 W N 0.942 122.454 121.300 0.353 0.000 2.381 59 W HA -0.205 4.455 4.660 0.001 0.000 0.301 59 W C 2.920 179.701 176.519 0.438 0.000 1.205 59 W CA 1.742 59.384 57.345 0.495 0.000 1.285 59 W CB -0.292 29.364 29.460 0.327 0.000 1.133 59 W HN 0.244 nan 8.180 nan 0.000 0.521 60 S N -1.030 114.797 115.700 0.212 0.000 2.406 60 S HA -0.086 4.384 4.470 0.000 0.000 0.224 60 S C 1.256 175.871 174.600 0.025 0.000 1.030 60 S CA 1.435 59.603 58.200 -0.054 0.000 0.958 60 S CB -0.377 62.839 63.200 0.026 0.000 0.811 60 S HN 0.167 nan 8.310 nan 0.000 0.489 61 D N -0.481 119.986 120.400 0.112 0.000 2.431 61 D HA 0.184 4.824 4.640 0.000 0.000 0.235 61 D C 1.506 177.801 176.300 -0.009 0.000 0.980 61 D CA 0.521 54.595 54.000 0.124 0.000 0.912 61 D CB -0.414 40.552 40.800 0.276 0.000 1.056 61 D HN 0.455 nan 8.370 nan 0.000 0.494 62 Y N 0.551 120.642 120.300 -0.348 0.000 2.201 62 Y HA 0.172 4.722 4.550 0.000 0.000 0.292 62 Y C 0.233 175.870 175.900 -0.437 0.000 1.119 62 Y CA 0.482 58.104 58.100 -0.797 0.000 1.127 62 Y CB -0.149 37.503 38.460 -1.346 0.000 1.019 62 Y HN -0.253 nan 8.280 nan 0.000 0.514 63 F N 2.406 122.216 119.950 -0.233 0.000 2.429 63 F HA 0.295 4.822 4.527 0.001 0.000 0.348 63 F C 0.282 175.904 175.800 -0.297 0.000 1.109 63 F CA 0.038 57.855 58.000 -0.305 0.000 1.232 63 F CB 0.664 39.512 39.000 -0.254 0.000 1.157 63 F HN -0.139 nan 8.300 nan 0.000 0.564 64 K N 3.174 123.498 120.400 -0.126 0.000 2.433 64 K HA 0.319 4.640 4.320 0.000 0.000 0.252 64 K C -2.042 174.361 176.600 -0.328 0.000 1.015 64 K CA -1.742 54.399 56.287 -0.244 0.000 0.860 64 K CB 1.795 34.101 32.500 -0.323 0.000 1.359 64 K HN 0.098 nan 8.250 nan 0.000 0.452 65 P HA -0.143 nan 4.420 nan 0.000 0.216 65 P C -1.815 175.442 177.300 -0.073 0.000 1.150 65 P CA 1.515 64.672 63.100 0.095 0.000 0.843 65 P CB -0.556 31.182 31.700 0.064 0.000 0.787 66 P HA -0.151 nan 4.420 nan 0.000 0.218 66 P C 1.105 178.302 177.300 -0.171 0.000 1.149 66 P CA 1.497 64.468 63.100 -0.216 0.000 0.817 66 P CB -0.504 31.018 31.700 -0.296 0.000 0.785 67 H N -2.110 116.862 119.070 -0.163 0.000 2.363 67 H HA -0.009 4.548 4.556 0.000 0.000 0.301 67 H C 1.682 176.929 175.328 -0.135 0.000 1.074 67 H CA 0.835 56.808 56.048 -0.125 0.000 1.354 67 H CB -0.723 28.888 29.762 -0.252 0.000 1.397 67 H HN 0.137 nan 8.280 nan 0.000 0.516 68 F N 0.842 120.842 119.950 0.082 0.000 2.234 68 F HA -0.137 4.390 4.527 0.000 0.000 0.299 68 F C 2.569 178.342 175.800 -0.045 0.000 1.087 68 F CA 0.933 58.890 58.000 -0.072 0.000 1.340 68 F CB 0.058 38.955 39.000 -0.171 0.000 1.031 68 F HN 0.238 nan 8.300 nan 0.000 0.500 69 E N 1.170 121.437 120.200 0.113 0.000 2.047 69 E HA -0.241 4.110 4.350 0.000 0.000 0.191 69 E C 2.212 178.795 176.600 -0.029 0.000 0.987 69 E CA 1.170 57.593 56.400 0.038 0.000 0.799 69 E CB -0.054 29.650 29.700 0.007 0.000 0.752 69 E HN 0.286 nan 8.360 nan 0.000 0.449 70 K N -0.711 119.634 120.400 -0.090 0.000 2.148 70 K HA -0.113 4.207 4.320 0.000 0.000 0.204 70 K C -0.138 176.198 176.600 -0.439 0.000 1.050 70 K CA 0.959 57.063 56.287 -0.304 0.000 0.942 70 K CB 0.100 32.323 32.500 -0.461 0.000 0.724 70 K HN 0.150 nan 8.250 nan 0.000 0.446 71 Y N 0.673 120.970 120.300 -0.006 0.000 2.837 71 Y HA 0.268 4.819 4.550 0.000 0.000 0.356 71 Y C -1.990 173.906 175.900 -0.006 0.000 1.035 71 Y CA -2.307 55.783 58.100 -0.016 0.000 1.165 71 Y CB 1.396 39.820 38.460 -0.061 0.000 1.147 71 Y HN 0.119 nan 8.280 nan 0.000 0.628 72 P HA -0.178 nan 4.420 nan 0.000 0.230 72 P C 0.907 178.251 177.300 0.074 0.000 1.158 72 P CA 1.234 64.378 63.100 0.073 0.000 0.769 72 P CB 0.479 32.210 31.700 0.050 0.000 0.807 73 E N 0.076 120.330 120.200 0.090 0.000 2.481 73 E HA -0.069 4.281 4.350 0.000 0.000 0.195 73 E C 1.794 178.432 176.600 0.064 0.000 1.047 73 E CA 0.121 56.568 56.400 0.077 0.000 0.867 73 E CB -0.880 28.868 29.700 0.081 0.000 0.858 73 E HN 0.154 nan 8.360 nan 0.000 0.513 74 L N 1.693 122.954 121.223 0.062 0.000 2.056 74 L HA -0.138 4.202 4.340 0.000 0.000 0.207 74 L C 2.235 179.159 176.870 0.090 0.000 1.078 74 L CA 1.769 56.625 54.840 0.027 0.000 0.749 74 L CB -0.741 41.301 42.059 -0.027 0.000 0.901 74 L HN 0.081 nan 8.230 nan 0.000 0.433 75 H N -0.870 118.294 119.070 0.157 0.000 2.319 75 H HA -0.193 4.364 4.556 0.000 0.000 0.299 75 H C 2.199 177.434 175.328 -0.155 0.000 1.092 75 H CA 1.878 57.957 56.048 0.052 0.000 1.302 75 H CB -0.270 29.532 29.762 0.066 0.000 1.373 75 H HN 0.411 nan 8.280 nan 0.000 0.497 76 Q N 0.621 120.453 119.800 0.054 0.000 2.119 76 Q HA -0.072 4.268 4.340 0.000 0.000 0.201 76 Q C 2.352 178.286 176.000 -0.111 0.000 0.972 76 Q CA 0.763 56.540 55.803 -0.044 0.000 0.847 76 Q CB -0.446 28.292 28.738 -0.001 0.000 0.903 76 Q HN 0.337 nan 8.270 nan 0.000 0.433 77 L N -0.674 120.506 121.223 -0.073 0.000 2.017 77 L HA -0.114 4.226 4.340 0.000 0.000 0.208 77 L C 1.995 178.744 176.870 -0.202 0.000 1.073 77 L CA 1.644 56.425 54.840 -0.097 0.000 0.745 77 L CB -0.781 41.270 42.059 -0.013 0.000 0.894 77 L HN 0.142 nan 8.230 nan 0.000 0.432 78 V N 0.390 120.175 119.914 -0.216 0.000 2.343 78 V HA -0.299 3.822 4.120 0.000 0.000 0.247 78 V C 2.556 178.414 176.094 -0.393 0.000 1.051 78 V CA 2.051 64.164 62.300 -0.312 0.000 1.036 78 V CB -1.045 30.488 31.823 -0.482 0.000 0.654 78 V HN 0.644 nan 8.190 nan 0.000 0.451 79 N N 0.172 118.619 118.700 -0.422 0.000 2.166 79 N HA -0.207 4.534 4.740 0.000 0.000 0.186 79 N C 1.484 176.805 175.510 -0.315 0.000 1.019 79 N CA 1.776 54.607 53.050 -0.365 0.000 0.856 79 N CB -0.072 38.232 38.487 -0.304 0.000 0.993 79 N HN 0.458 nan 8.380 nan 0.000 0.426 80 D N -0.399 119.780 120.400 -0.368 0.000 2.178 80 D HA -0.057 4.584 4.640 0.000 0.000 0.202 80 D C 1.672 177.542 176.300 -0.717 0.000 0.974 80 D CA 0.949 54.647 54.000 -0.504 0.000 0.841 80 D CB -0.459 39.986 40.800 -0.590 0.000 0.953 80 D HN 0.278 nan 8.370 nan 0.000 0.478 81 T N 1.008 115.170 114.554 -0.652 0.000 2.737 81 T HA -0.051 4.299 4.350 0.000 0.000 0.265 81 T C 2.221 176.798 174.700 -0.205 0.000 1.038 81 T CA 0.578 62.432 62.100 -0.410 0.000 1.144 81 T CB -0.233 68.523 68.868 -0.185 0.000 0.866 81 T HN 0.121 nan 8.240 nan 0.000 0.434 82 L N 0.434 121.539 121.223 -0.196 0.000 2.046 82 L HA -0.088 4.252 4.340 0.000 0.000 0.208 82 L C 2.638 179.444 176.870 -0.107 0.000 1.077 82 L CA 1.388 56.153 54.840 -0.126 0.000 0.747 82 L CB -0.486 41.488 42.059 -0.141 0.000 0.896 82 L HN 0.212 nan 8.230 nan 0.000 0.432 83 K N 0.137 120.453 120.400 -0.141 0.000 2.097 83 K HA -0.130 4.190 4.320 0.000 0.000 0.206 83 K C 2.227 178.794 176.600 -0.055 0.000 1.049 83 K CA 1.291 57.521 56.287 -0.095 0.000 0.933 83 K CB -0.247 32.189 32.500 -0.106 0.000 0.717 83 K HN 0.288 nan 8.250 nan 0.000 0.442 84 A N 0.968 123.754 122.820 -0.057 0.000 1.930 84 A HA -0.167 4.153 4.320 0.000 0.000 0.217 84 A C 2.086 179.695 177.584 0.040 0.000 1.175 84 A CA 1.318 53.385 52.037 0.050 0.000 0.627 84 A CB -0.333 18.789 19.000 0.205 0.000 0.815 84 A HN 0.208 nan 8.150 nan 0.000 0.443 85 M N 0.011 119.619 119.600 0.014 0.000 2.175 85 M HA -0.049 4.431 4.480 0.000 0.000 0.264 85 M C 2.143 178.446 176.300 0.005 0.000 1.063 85 M CA 1.964 57.274 55.300 0.016 0.000 1.119 85 M CB -0.560 32.048 32.600 0.013 0.000 1.377 85 M HN 0.288 nan 8.290 nan 0.000 0.415 86 S N 0.313 116.008 115.700 -0.008 0.000 2.382 86 S HA -0.088 4.382 4.470 0.000 0.000 0.228 86 S C 2.012 176.611 174.600 -0.002 0.000 1.027 86 S CA 1.251 59.445 58.200 -0.010 0.000 0.991 86 S CB -0.703 62.485 63.200 -0.020 0.000 0.823 86 S HN 0.672 nan 8.310 nan 0.000 0.469 87 A N 1.279 124.102 122.820 0.005 0.000 1.969 87 A HA 0.167 4.488 4.320 0.000 0.000 0.218 87 A C 2.297 179.890 177.584 0.014 0.000 1.169 87 A CA 1.572 53.616 52.037 0.012 0.000 0.635 87 A CB -0.861 18.153 19.000 0.023 0.000 0.810 87 A HN 0.510 nan 8.150 nan 0.000 0.445 88 A N -0.188 122.643 122.820 0.019 0.000 1.929 88 A HA -0.084 4.236 4.320 0.000 0.000 0.216 88 A C 2.054 179.642 177.584 0.008 0.000 1.176 88 A CA 1.575 53.623 52.037 0.018 0.000 0.628 88 A CB -0.369 18.646 19.000 0.025 0.000 0.816 88 A HN 0.519 nan 8.150 nan 0.000 0.444 89 K N -0.720 119.682 120.400 0.003 0.000 2.074 89 K HA -0.155 4.165 4.320 0.000 0.000 0.209 89 K C 1.869 178.465 176.600 -0.006 0.000 1.048 89 K CA 1.323 57.607 56.287 -0.005 0.000 0.926 89 K CB -0.417 32.078 32.500 -0.008 0.000 0.713 89 K HN 0.477 nan 8.250 nan 0.000 0.444 90 G N 0.062 108.861 108.800 -0.003 0.000 2.744 90 G HA2 -0.076 3.884 3.960 0.000 0.000 0.211 90 G HA3 -0.076 3.884 3.960 0.000 0.000 0.211 90 G C 0.304 175.204 174.900 -0.000 0.000 1.143 90 G CA 0.019 45.117 45.100 -0.003 0.000 0.788 90 G HN 0.176 nan 8.290 nan 0.000 0.534 91 S N -1.280 114.421 115.700 0.002 0.000 2.599 91 S HA 0.503 4.974 4.470 0.000 0.000 0.294 91 S C 0.620 175.223 174.600 0.005 0.000 1.094 91 S CA -0.773 57.431 58.200 0.005 0.000 0.931 91 S CB 1.621 64.827 63.200 0.010 0.000 1.093 91 S HN 0.127 nan 8.310 nan 0.000 0.488 92 K N 0.849 121.254 120.400 0.008 0.000 2.374 92 K HA 0.135 4.455 4.320 0.000 0.000 0.196 92 K C -0.433 176.176 176.600 0.016 0.000 1.023 92 K CA -0.100 56.194 56.287 0.012 0.000 1.103 92 K CB 0.116 32.625 32.500 0.016 0.000 0.848 92 K HN 0.475 nan 8.250 nan 0.000 0.528 93 D N 1.922 122.331 120.400 0.014 0.000 2.339 93 D HA 0.055 4.695 4.640 0.000 0.000 0.256 93 D C -1.920 174.390 176.300 0.016 0.000 1.214 93 D CA -2.424 51.584 54.000 0.015 0.000 0.877 93 D CB 1.537 42.344 40.800 0.013 0.000 1.111 93 D HN -0.149 nan 8.370 nan 0.000 0.478 94 P HA -0.072 nan 4.420 nan 0.000 0.222 94 P C 0.877 178.185 177.300 0.013 0.000 1.147 94 P CA 0.876 63.986 63.100 0.017 0.000 0.790 94 P CB 0.162 31.873 31.700 0.017 0.000 0.780 95 A N -0.175 122.651 122.820 0.011 0.000 2.019 95 A HA -0.175 4.145 4.320 0.000 0.000 0.219 95 A C 2.211 179.801 177.584 0.010 0.000 1.164 95 A CA 2.281 54.322 52.037 0.006 0.000 0.644 95 A CB -1.821 17.181 19.000 0.004 0.000 0.805 95 A HN 0.353 nan 8.150 nan 0.000 0.449 96 T N -3.003 111.561 114.554 0.017 0.000 2.857 96 T HA 0.055 4.405 4.350 0.000 0.000 0.266 96 T C 1.929 176.649 174.700 0.032 0.000 1.048 96 T CA 1.461 63.577 62.100 0.026 0.000 1.139 96 T CB -0.850 68.034 68.868 0.025 0.000 0.874 96 T HN 0.360 nan 8.240 nan 0.000 0.455 97 G N 0.984 109.800 108.800 0.026 0.000 2.418 97 G HA2 -0.231 3.730 3.960 0.000 0.000 0.217 97 G HA3 -0.231 3.730 3.960 0.000 0.000 0.217 97 G C 1.650 176.568 174.900 0.029 0.000 1.158 97 G CA 0.999 46.117 45.100 0.030 0.000 0.771 97 G HN 0.541 nan 8.290 nan 0.000 0.545 98 Q N 0.554 120.364 119.800 0.017 0.000 2.124 98 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 98 Q C 2.375 178.371 176.000 -0.007 0.000 0.977 98 Q CA 1.836 57.642 55.803 0.005 0.000 0.850 98 Q CB -0.312 28.423 28.738 -0.004 0.000 0.901 98 Q HN 0.539 nan 8.270 nan 0.000 0.429 99 K N -0.867 119.531 120.400 -0.005 0.000 2.057 99 K HA -0.127 4.193 4.320 0.000 0.000 0.207 99 K C 1.885 178.509 176.600 0.040 0.000 1.049 99 K CA 1.202 57.468 56.287 -0.034 0.000 0.931 99 K CB -0.295 32.203 32.500 -0.003 0.000 0.714 99 K HN 0.261 nan 8.250 nan 0.000 0.440 100 A N 1.360 124.247 122.820 0.113 0.000 1.908 100 A HA -0.153 4.168 4.320 0.000 0.000 0.218 100 A C 2.117 179.777 177.584 0.126 0.000 1.181 100 A CA 1.355 53.492 52.037 0.167 0.000 0.627 100 A CB -0.648 18.415 19.000 0.106 0.000 0.818 100 A HN 0.327 nan 8.150 nan 0.000 0.445 101 L N -0.477 120.786 121.223 0.067 0.000 2.079 101 L HA -0.219 4.121 4.340 0.000 0.000 0.210 101 L C 2.051 178.943 176.870 0.038 0.000 1.081 101 L CA 1.513 56.383 54.840 0.050 0.000 0.752 101 L CB -0.596 41.480 42.059 0.028 0.000 0.896 101 L HN 0.320 nan 8.230 nan 0.000 0.433 102 D N -1.000 119.393 120.400 -0.011 0.000 2.144 102 D HA -0.185 4.455 4.640 0.000 0.000 0.200 102 D C 2.087 178.359 176.300 -0.047 0.000 0.978 102 D CA 1.347 55.307 54.000 -0.067 0.000 0.833 102 D CB -0.187 40.513 40.800 -0.166 0.000 0.961 102 D HN 0.356 nan 8.370 nan 0.000 0.470 103 Y N 0.707 121.015 120.300 0.013 0.000 2.200 103 Y HA -0.072 4.478 4.550 0.000 0.000 0.290 103 Y C 2.458 178.368 175.900 0.017 0.000 1.137 103 Y CA 0.340 58.446 58.100 0.010 0.000 1.163 103 Y CB -0.083 38.377 38.460 0.001 0.000 0.988 103 Y HN -0.085 nan 8.280 nan 0.000 0.518 104 I N -0.391 120.288 120.570 0.182 0.000 2.264 104 I HA -0.351 3.819 4.170 0.000 0.000 0.248 104 I C 2.562 178.739 176.117 0.099 0.000 1.111 104 I CA 1.137 62.506 61.300 0.115 0.000 1.382 104 I CB -0.497 37.555 38.000 0.087 0.000 1.060 104 I HN 0.198 nan 8.210 nan 0.000 0.418 105 A N 0.058 122.930 122.820 0.086 0.000 1.972 105 A HA -0.237 4.083 4.320 0.000 0.000 0.219 105 A C 2.248 179.887 177.584 0.092 0.000 1.169 105 A CA 1.416 53.502 52.037 0.081 0.000 0.635 105 A CB -0.481 18.550 19.000 0.051 0.000 0.810 105 A HN 0.477 nan 8.150 nan 0.000 0.446 106 Q N -0.499 119.356 119.800 0.091 0.000 2.046 106 Q HA -0.092 4.249 4.340 0.000 0.000 0.200 106 Q C 2.015 178.063 176.000 0.081 0.000 0.975 106 Q CA 1.528 57.383 55.803 0.087 0.000 0.836 106 Q CB -0.314 28.486 28.738 0.105 0.000 0.896 106 Q HN 0.745 nan 8.270 nan 0.000 0.428 107 I N 1.139 121.767 120.570 0.096 0.000 2.226 107 I HA -0.285 3.885 4.170 0.000 0.000 0.245 107 I C 2.353 178.558 176.117 0.147 0.000 1.100 107 I CA 1.195 62.557 61.300 0.104 0.000 1.374 107 I CB -0.422 37.655 38.000 0.128 0.000 1.057 107 I HN 0.314 nan 8.210 nan 0.000 0.413 108 D N 1.440 121.921 120.400 0.135 0.000 2.123 108 D HA -0.265 4.376 4.640 0.000 0.000 0.196 108 D C 2.135 178.623 176.300 0.313 0.000 0.992 108 D CA 1.458 55.577 54.000 0.197 0.000 0.833 108 D CB 0.068 40.990 40.800 0.203 0.000 0.954 108 D HN 0.276 nan 8.370 nan 0.000 0.455 109 K N 0.326 120.856 120.400 0.217 0.000 2.032 109 K HA -0.152 4.168 4.320 0.000 0.000 0.209 109 K C 2.536 179.228 176.600 0.153 0.000 1.048 109 K CA 1.084 57.491 56.287 0.199 0.000 0.927 109 K CB -0.135 32.438 32.500 0.123 0.000 0.712 109 K HN 0.188 nan 8.250 nan 0.000 0.441 110 I N 0.417 121.005 120.570 0.031 0.000 2.142 110 I HA -0.275 3.895 4.170 0.000 0.000 0.240 110 I C 2.277 178.374 176.117 -0.033 0.000 1.078 110 I CA 1.212 62.396 61.300 -0.193 0.000 1.343 110 I CB -0.396 37.301 38.000 -0.505 0.000 1.046 110 I HN 0.184 nan 8.210 nan 0.000 0.405 111 F N 1.058 120.986 119.950 -0.036 0.000 2.063 111 F HA -0.305 4.222 4.527 0.000 0.000 0.298 111 F C 2.127 177.710 175.800 -0.361 0.000 1.109 111 F CA 1.892 59.741 58.000 -0.252 0.000 1.212 111 F CB -0.605 38.076 39.000 -0.532 0.000 0.973 111 F HN 0.010 nan 8.300 nan 0.000 0.480 112 W N 0.830 122.180 121.300 0.083 0.000 2.402 112 W HA -0.080 4.580 4.660 0.000 0.000 0.286 112 W C 2.402 178.889 176.519 -0.054 0.000 1.221 112 W CA 1.161 58.497 57.345 -0.016 0.000 1.257 112 W CB -0.441 29.074 29.460 0.093 0.000 1.120 112 W HN 0.088 nan 8.180 nan 0.000 0.551 113 E N -0.430 119.869 120.200 0.165 0.000 2.110 113 E HA -0.211 4.139 4.350 0.000 0.000 0.193 113 E C 2.180 178.832 176.600 0.087 0.000 0.988 113 E CA 1.956 58.444 56.400 0.145 0.000 0.804 113 E CB -0.493 29.324 29.700 0.196 0.000 0.745 113 E HN 0.293 nan 8.360 nan 0.000 0.458 114 T N -0.660 113.883 114.554 -0.018 0.000 3.035 114 T HA -0.019 4.331 4.350 0.000 0.000 0.268 114 T C 1.622 176.264 174.700 -0.098 0.000 1.109 114 T CA 0.529 62.602 62.100 -0.044 0.000 1.119 114 T CB 0.098 68.840 68.868 -0.210 0.000 0.900 114 T HN -0.119 nan 8.240 nan 0.000 0.503 115 K N 1.065 121.358 120.400 -0.178 0.000 2.418 115 K HA 0.229 4.549 4.320 0.000 0.000 0.195 115 K C 0.940 177.558 176.600 0.030 0.000 1.035 115 K CA 0.372 56.587 56.287 -0.120 0.000 1.003 115 K CB 0.178 32.576 32.500 -0.169 0.000 0.793 115 K HN 0.551 nan 8.250 nan 0.000 0.494 116 K N 0.000 120.437 120.400 0.061 0.000 2.780 116 K HA 0.000 4.320 4.320 0.000 0.000 0.191 116 K CA 0.000 56.329 56.287 0.069 0.000 0.838 116 K CB 0.000 32.549 32.500 0.082 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543