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_D 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 0.000 175.281 175.328 -0.079 0.000 0.993 1 H CA 0.000 55.795 56.048 -0.422 0.000 1.023 1 H CB 0.000 29.578 29.762 -0.307 0.000 1.292 2 C N -0.106 119.192 119.300 -0.004 0.000 2.906 2 C HA 0.472 4.932 4.460 0.001 0.000 0.274 2 C C 0.802 175.799 174.990 0.011 0.000 1.257 2 C CA 0.402 59.362 59.018 -0.096 0.000 1.695 2 C CB 0.009 27.702 27.740 -0.078 0.000 1.958 2 C HN 0.530 nan 8.230 nan 0.000 0.619 3 D N -0.743 119.690 120.400 0.056 0.000 3.099 3 D HA -0.157 4.484 4.640 0.001 0.000 0.213 3 D C 0.575 176.909 176.300 0.058 0.000 1.121 3 D CA 0.893 54.939 54.000 0.076 0.000 0.951 3 D CB -1.395 39.447 40.800 0.069 0.000 1.102 3 D HN 0.506 nan 8.370 nan 0.000 0.423 4 L N 0.867 122.121 121.223 0.050 0.000 2.005 4 L HA 0.157 4.497 4.340 0.001 0.000 0.207 4 L C -1.052 175.845 176.870 0.045 0.000 1.072 4 L CA 1.537 56.402 54.840 0.041 0.000 0.744 4 L CB -1.205 40.876 42.059 0.036 0.000 0.895 4 L HN 0.157 nan 8.230 nan 0.000 0.433 5 P HA 0.123 nan 4.420 nan 0.000 0.282 5 P C 0.453 177.782 177.300 0.049 0.000 1.249 5 P CA -0.098 63.045 63.100 0.072 0.000 0.806 5 P CB 1.281 33.043 31.700 0.104 0.000 0.984 6 C N -0.835 118.480 119.300 0.025 0.000 2.634 6 C HA 0.462 4.922 4.460 0.001 0.000 0.268 6 C C 1.673 176.652 174.990 -0.019 0.000 1.322 6 C CA 0.474 59.491 59.018 -0.002 0.000 1.737 6 C CB -1.289 26.448 27.740 -0.005 0.000 1.976 6 C HN 0.805 nan 8.230 nan 0.000 0.547 7 G N 0.739 109.542 108.800 0.004 0.000 2.162 7 G HA2 -0.202 3.759 3.960 0.001 0.000 0.260 7 G HA3 -0.202 3.759 3.960 0.001 0.000 0.260 7 G C -0.078 174.841 174.900 0.032 0.000 0.976 7 G CA 0.401 45.559 45.100 0.096 0.000 0.655 7 G HN 0.909 nan 8.290 nan 0.000 0.533 8 V N 0.776 120.542 119.914 -0.248 0.000 2.347 8 V HA 0.738 4.858 4.120 0.001 0.000 0.280 8 V C -0.308 175.454 176.094 -0.553 0.000 1.021 8 V CA -0.598 61.520 62.300 -0.302 0.000 0.847 8 V CB 0.753 32.346 31.823 -0.383 0.000 0.990 8 V HN 0.280 nan 8.190 nan 0.000 0.444 9 Y N 2.173 122.391 120.300 -0.135 0.000 2.571 9 Y HA 0.701 5.252 4.550 0.001 0.000 0.341 9 Y C -0.448 175.252 175.900 -0.335 0.000 1.076 9 Y CA -1.093 56.881 58.100 -0.210 0.000 1.029 9 Y CB 2.318 40.656 38.460 -0.204 0.000 1.308 9 Y HN 0.541 nan 8.280 nan 0.000 0.461 10 D N 1.793 121.996 120.400 -0.329 0.000 2.804 10 D HA 0.270 4.910 4.640 0.001 0.000 0.209 10 D C -2.548 173.434 176.300 -0.529 0.000 1.314 10 D CA -1.905 51.793 54.000 -0.502 0.000 0.894 10 D CB 2.744 43.459 40.800 -0.142 0.000 1.615 10 D HN 0.128 nan 8.370 nan 0.000 0.571 11 P HA -0.051 nan 4.420 nan 0.000 0.224 11 P C 1.067 178.256 177.300 -0.184 0.000 1.142 11 P CA 0.953 63.804 63.100 -0.415 0.000 0.778 11 P CB 0.264 31.726 31.700 -0.397 0.000 0.764 12 A N -0.224 122.516 122.820 -0.133 0.000 2.024 12 A HA -0.288 4.032 4.320 0.001 0.000 0.220 12 A C 2.184 179.705 177.584 -0.104 0.000 1.164 12 A CA 1.552 53.551 52.037 -0.064 0.000 0.643 12 A CB -0.995 17.991 19.000 -0.022 0.000 0.806 12 A HN 0.260 nan 8.150 nan 0.000 0.451 13 Q N -0.648 119.029 119.800 -0.205 0.000 2.020 13 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 13 Q C 2.516 178.386 176.000 -0.216 0.000 0.982 13 Q CA 1.449 57.037 55.803 -0.360 0.000 0.838 13 Q CB -0.425 27.847 28.738 -0.776 0.000 0.899 13 Q HN 0.677 nan 8.270 nan 0.000 0.423 14 A N 1.511 124.273 122.820 -0.097 0.000 1.908 14 A HA -0.242 4.079 4.320 0.001 0.000 0.218 14 A C 2.090 179.716 177.584 0.071 0.000 1.181 14 A CA 1.696 53.800 52.037 0.111 0.000 0.627 14 A CB -0.581 18.476 19.000 0.096 0.000 0.818 14 A HN 0.264 nan 8.150 nan 0.000 0.445 15 R N -0.579 119.933 120.500 0.020 0.000 2.073 15 R HA -0.083 4.258 4.340 0.001 0.000 0.234 15 R C 2.086 178.405 176.300 0.032 0.000 1.134 15 R CA 1.774 57.890 56.100 0.028 0.000 0.952 15 R CB -0.408 29.902 30.300 0.018 0.000 0.850 15 R HN 0.528 nan 8.270 nan 0.000 0.433 16 I N 1.023 121.605 120.570 0.021 0.000 2.286 16 I HA -0.231 3.940 4.170 0.001 0.000 0.248 16 I C 1.629 177.773 176.117 0.046 0.000 1.115 16 I CA 1.459 62.775 61.300 0.026 0.000 1.392 16 I CB 0.005 38.014 38.000 0.015 0.000 1.065 16 I HN 0.250 nan 8.210 nan 0.000 0.418 17 E N 0.935 121.180 120.200 0.075 0.000 2.072 17 E HA -0.189 4.161 4.350 0.001 0.000 0.191 17 E C 2.247 178.885 176.600 0.062 0.000 0.985 17 E CA 1.341 57.792 56.400 0.085 0.000 0.801 17 E CB -0.461 29.324 29.700 0.142 0.000 0.750 17 E HN 0.623 nan 8.360 nan 0.000 0.452 18 A N 1.665 124.524 122.820 0.064 0.000 1.969 18 A HA -0.168 4.152 4.320 0.001 0.000 0.218 18 A C 2.016 179.624 177.584 0.040 0.000 1.169 18 A CA 1.136 53.204 52.037 0.051 0.000 0.635 18 A CB -0.228 18.807 19.000 0.058 0.000 0.810 18 A HN 0.071 nan 8.150 nan 0.000 0.445 19 E N 0.452 120.674 120.200 0.037 0.000 2.110 19 E HA -0.156 4.194 4.350 0.001 0.000 0.193 19 E C 2.476 179.092 176.600 0.028 0.000 0.988 19 E CA 1.526 57.944 56.400 0.029 0.000 0.804 19 E CB -0.459 29.256 29.700 0.026 0.000 0.745 19 E HN 0.778 nan 8.360 nan 0.000 0.458 20 S N 0.603 116.320 115.700 0.029 0.000 2.383 20 S HA -0.099 4.371 4.470 0.001 0.000 0.227 20 S C 2.299 176.911 174.600 0.020 0.000 1.026 20 S CA 1.147 59.362 58.200 0.025 0.000 0.981 20 S CB -0.587 62.628 63.200 0.025 0.000 0.818 20 S HN 0.036 nan 8.310 nan 0.000 0.472 21 V N 2.577 122.503 119.914 0.020 0.000 2.287 21 V HA -0.202 3.918 4.120 0.001 0.000 0.248 21 V C 2.821 178.924 176.094 0.015 0.000 1.053 21 V CA 2.337 64.645 62.300 0.014 0.000 1.027 21 V CB -0.810 31.023 31.823 0.018 0.000 0.646 21 V HN 0.588 nan 8.190 nan 0.000 0.447 22 K N 0.002 120.415 120.400 0.021 0.000 2.057 22 K HA -0.168 4.152 4.320 0.001 0.000 0.207 22 K C 2.200 178.815 176.600 0.024 0.000 1.049 22 K CA 1.491 57.791 56.287 0.022 0.000 0.931 22 K CB -0.305 32.209 32.500 0.022 0.000 0.714 22 K HN 0.434 nan 8.250 nan 0.000 0.440 23 A N 0.677 123.512 122.820 0.025 0.000 1.902 23 A HA -0.112 4.209 4.320 0.001 0.000 0.217 23 A C 2.221 179.828 177.584 0.039 0.000 1.181 23 A CA 1.583 53.639 52.037 0.032 0.000 0.623 23 A CB -0.618 18.401 19.000 0.032 0.000 0.818 23 A HN 0.170 nan 8.150 nan 0.000 0.443 24 V N -0.011 119.918 119.914 0.026 0.000 2.295 24 V HA -0.351 3.770 4.120 0.001 0.000 0.246 24 V C 2.660 178.768 176.094 0.023 0.000 1.049 24 V CA 2.353 64.662 62.300 0.016 0.000 1.024 24 V CB -0.993 30.817 31.823 -0.022 0.000 0.648 24 V HN 0.655 nan 8.190 nan 0.000 0.447 25 Q N -0.334 119.476 119.800 0.017 0.000 2.096 25 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 25 Q C 2.295 178.318 176.000 0.039 0.000 0.982 25 Q CA 2.040 57.856 55.803 0.021 0.000 0.850 25 Q CB -0.234 28.514 28.738 0.016 0.000 0.901 25 Q HN 0.708 nan 8.270 nan 0.000 0.422 26 E N 0.588 120.813 120.200 0.041 0.000 2.077 26 E HA -0.169 4.182 4.350 0.001 0.000 0.193 26 E C 1.950 178.593 176.600 0.072 0.000 0.989 26 E CA 0.821 57.249 56.400 0.047 0.000 0.800 26 E CB 0.046 29.768 29.700 0.038 0.000 0.746 26 E HN 0.197 nan 8.360 nan 0.000 0.452 27 K N 0.278 120.740 120.400 0.102 0.000 2.147 27 K HA -0.096 4.224 4.320 0.001 0.000 0.205 27 K C 2.023 178.777 176.600 0.257 0.000 1.049 27 K CA 0.988 57.382 56.287 0.179 0.000 0.936 27 K CB -0.157 32.504 32.500 0.269 0.000 0.722 27 K HN 0.261 nan 8.250 nan 0.000 0.446 28 M N 0.160 119.876 119.600 0.193 0.000 2.460 28 M HA -0.084 4.396 4.480 0.001 0.000 0.263 28 M C 2.076 178.459 176.300 0.139 0.000 1.071 28 M CA 1.007 56.422 55.300 0.192 0.000 1.096 28 M CB -0.233 32.411 32.600 0.073 0.000 1.408 28 M HN 0.077 nan 8.290 nan 0.000 0.463 29 A N -0.041 122.835 122.820 0.094 0.000 2.167 29 A HA 0.145 4.465 4.320 0.001 0.000 0.214 29 A C 2.060 179.673 177.584 0.048 0.000 1.151 29 A CA 1.275 53.348 52.037 0.060 0.000 0.735 29 A CB -0.705 18.320 19.000 0.041 0.000 0.802 29 A HN 0.532 nan 8.150 nan 0.000 0.467 30 G N -1.177 107.655 108.800 0.052 0.000 3.126 30 G HA2 0.285 4.245 3.960 0.001 0.000 0.224 30 G HA3 0.285 4.245 3.960 0.001 0.000 0.224 30 G C 0.012 174.886 174.900 -0.044 0.000 1.142 30 G CA 0.249 45.350 45.100 0.000 0.000 0.759 30 G HN 0.376 nan 8.290 nan 0.000 0.550 31 N N 0.824 119.518 118.700 -0.009 0.000 2.976 31 N HA 0.046 4.786 4.740 0.001 0.000 0.249 31 N C -0.465 175.095 175.510 0.085 0.000 1.258 31 N CA -0.415 52.598 53.050 -0.061 0.000 0.864 31 N CB 1.212 39.480 38.487 -0.365 0.000 1.551 31 N HN 0.027 nan 8.380 nan 0.000 0.607 32 D N 0.627 121.065 120.400 0.063 0.000 2.336 32 D HA 0.010 4.650 4.640 0.001 0.000 0.229 32 D C 0.042 176.403 176.300 0.101 0.000 1.061 32 D CA -0.092 53.960 54.000 0.086 0.000 0.875 32 D CB -0.197 40.633 40.800 0.051 0.000 0.904 32 D HN 0.517 nan 8.370 nan 0.000 0.525 33 D N 0.821 121.288 120.400 0.112 0.000 2.531 33 D HA -0.024 4.617 4.640 0.001 0.000 0.239 33 D C -1.453 174.947 176.300 0.167 0.000 1.144 33 D CA -1.078 53.000 54.000 0.131 0.000 0.869 33 D CB 1.267 42.154 40.800 0.145 0.000 1.160 33 D HN -0.090 nan 8.370 nan 0.000 0.484 34 P HA -0.177 nan 4.420 nan 0.000 0.215 34 P C 0.826 178.206 177.300 0.133 0.000 1.153 34 P CA 1.209 64.375 63.100 0.110 0.000 0.853 34 P CB 0.042 31.795 31.700 0.088 0.000 0.788 35 H N -1.525 117.590 119.070 0.074 0.000 2.319 35 H HA -0.157 4.399 4.556 -0.001 0.000 0.299 35 H C 1.803 177.180 175.328 0.081 0.000 1.092 35 H CA 1.641 57.728 56.048 0.065 0.000 1.302 35 H CB -1.049 28.754 29.762 0.068 0.000 1.373 35 H HN 0.036 nan 8.280 nan 0.000 0.497 36 F N 0.752 120.704 119.950 0.003 0.000 2.102 36 F HA -0.213 4.314 4.527 0.000 0.000 0.298 36 F C 2.359 178.122 175.800 -0.062 0.000 1.105 36 F CA 1.408 59.375 58.000 -0.055 0.000 1.239 36 F CB -0.110 38.893 39.000 0.005 0.000 0.991 36 F HN 0.182 nan 8.300 nan 0.000 0.474 37 Q N -0.086 119.704 119.800 -0.016 0.000 2.096 37 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 37 Q C 2.214 178.098 176.000 -0.192 0.000 0.982 37 Q CA 2.275 58.016 55.803 -0.104 0.000 0.850 37 Q CB -1.029 27.720 28.738 0.018 0.000 0.901 37 Q HN 0.413 nan 8.270 nan 0.000 0.422 38 T N 0.828 115.288 114.554 -0.157 0.000 2.777 38 T HA -0.079 4.272 4.350 0.001 0.000 0.266 38 T C 1.907 176.470 174.700 -0.228 0.000 1.040 38 T CA 0.983 62.992 62.100 -0.152 0.000 1.141 38 T CB -0.062 68.749 68.868 -0.095 0.000 0.868 38 T HN 0.278 nan 8.240 nan 0.000 0.444 39 R N 1.051 121.346 120.500 -0.341 0.000 2.081 39 R HA 0.045 4.385 4.340 0.001 0.000 0.235 39 R C 2.813 178.912 176.300 -0.336 0.000 1.131 39 R CA 1.248 57.146 56.100 -0.336 0.000 0.960 39 R CB -0.472 29.601 30.300 -0.379 0.000 0.856 39 R HN 0.339 nan 8.270 nan 0.000 0.436 40 A N 0.506 123.026 122.820 -0.500 0.000 1.933 40 A HA -0.159 4.161 4.320 0.001 0.000 0.218 40 A C 2.149 179.596 177.584 -0.228 0.000 1.175 40 A CA 1.932 53.717 52.037 -0.421 0.000 0.628 40 A CB -0.751 17.906 19.000 -0.573 0.000 0.814 40 A HN 0.272 nan 8.150 nan 0.000 0.444 41 T N -0.425 114.012 114.554 -0.195 0.000 2.737 41 T HA -0.105 4.245 4.350 0.001 0.000 0.265 41 T C 1.895 176.535 174.700 -0.100 0.000 1.038 41 T CA 1.465 63.493 62.100 -0.120 0.000 1.144 41 T CB -0.450 68.360 68.868 -0.096 0.000 0.866 41 T HN 0.150 nan 8.240 nan 0.000 0.434 42 V N 1.370 121.216 119.914 -0.113 0.000 2.252 42 V HA -0.177 3.943 4.120 0.001 0.000 0.249 42 V C 2.371 178.418 176.094 -0.079 0.000 1.056 42 V CA 1.691 63.938 62.300 -0.089 0.000 1.022 42 V CB -0.540 31.225 31.823 -0.096 0.000 0.641 42 V HN 0.471 nan 8.190 nan 0.000 0.445 43 I N -0.499 120.013 120.570 -0.097 0.000 2.353 43 I HA -0.217 3.953 4.170 0.001 0.000 0.248 43 I C 2.536 178.619 176.117 -0.058 0.000 1.119 43 I CA 1.591 62.846 61.300 -0.075 0.000 1.417 43 I CB -0.356 37.592 38.000 -0.087 0.000 1.078 43 I HN 0.273 nan 8.210 nan 0.000 0.421 44 K N 1.150 121.510 120.400 -0.066 0.000 2.063 44 K HA -0.282 4.038 4.320 0.001 0.000 0.208 44 K C 2.044 178.623 176.600 -0.034 0.000 1.048 44 K CA 1.859 58.119 56.287 -0.045 0.000 0.928 44 K CB -0.014 32.457 32.500 -0.049 0.000 0.713 44 K HN 0.081 nan 8.250 nan 0.000 0.442 45 E N 0.651 120.826 120.200 -0.041 0.000 2.077 45 E HA -0.204 4.147 4.350 0.001 0.000 0.193 45 E C 2.003 178.585 176.600 -0.030 0.000 0.989 45 E CA 1.684 58.065 56.400 -0.033 0.000 0.800 45 E CB 0.075 29.754 29.700 -0.036 0.000 0.746 45 E HN 0.394 nan 8.360 nan 0.000 0.452 46 Q N -0.681 119.099 119.800 -0.034 0.000 2.046 46 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 46 Q C 2.129 178.114 176.000 -0.025 0.000 0.975 46 Q CA 1.161 56.945 55.803 -0.032 0.000 0.836 46 Q CB 0.018 28.735 28.738 -0.034 0.000 0.896 46 Q HN 0.080 nan 8.270 nan 0.000 0.428 47 R N 0.314 120.805 120.500 -0.016 0.000 2.090 47 R HA 0.020 4.361 4.340 0.001 0.000 0.228 47 R C 2.035 178.339 176.300 0.008 0.000 1.110 47 R CA 1.200 57.301 56.100 0.002 0.000 0.973 47 R CB -1.067 29.239 30.300 0.010 0.000 0.869 47 R HN 0.258 nan 8.270 nan 0.000 0.440 48 A N 1.273 124.093 122.820 0.000 0.000 1.933 48 A HA -0.193 4.128 4.320 0.001 0.000 0.218 48 A C 2.175 179.758 177.584 -0.002 0.000 1.175 48 A CA 1.687 53.727 52.037 0.005 0.000 0.628 48 A CB -0.325 18.675 19.000 -0.000 0.000 0.814 48 A HN 0.302 nan 8.150 nan 0.000 0.444 49 E N 0.222 120.413 120.200 -0.015 0.000 2.077 49 E HA -0.122 4.228 4.350 0.001 0.000 0.193 49 E C 1.794 178.373 176.600 -0.035 0.000 0.989 49 E CA 1.198 57.585 56.400 -0.021 0.000 0.800 49 E CB -0.413 29.268 29.700 -0.031 0.000 0.746 49 E HN 0.591 nan 8.360 nan 0.000 0.452 50 L N -0.113 121.076 121.223 -0.057 0.000 2.046 50 L HA -0.148 4.193 4.340 0.001 0.000 0.208 50 L C 2.523 179.301 176.870 -0.153 0.000 1.077 50 L CA 1.149 55.906 54.840 -0.139 0.000 0.747 50 L CB -0.594 41.409 42.059 -0.094 0.000 0.896 50 L HN 0.246 nan 8.230 nan 0.000 0.432 51 A N 0.090 122.914 122.820 0.007 0.000 1.908 51 A HA -0.244 4.077 4.320 0.001 0.000 0.218 51 A C 2.314 179.934 177.584 0.059 0.000 1.181 51 A CA 1.812 53.904 52.037 0.091 0.000 0.627 51 A CB -0.381 18.670 19.000 0.084 0.000 0.818 51 A HN 0.331 nan 8.150 nan 0.000 0.445 52 K N -1.501 118.914 120.400 0.024 0.000 2.063 52 K HA -0.217 4.103 4.320 0.001 0.000 0.208 52 K C 2.080 178.699 176.600 0.032 0.000 1.048 52 K CA 1.729 58.029 56.287 0.021 0.000 0.928 52 K CB -0.379 32.126 32.500 0.009 0.000 0.713 52 K HN 0.770 nan 8.250 nan 0.000 0.442 53 H N 0.648 119.665 119.070 -0.087 0.000 2.319 53 H HA -0.144 4.413 4.556 0.001 0.000 0.299 53 H C 2.023 177.341 175.328 -0.016 0.000 1.092 53 H CA 1.885 57.878 56.048 -0.091 0.000 1.302 53 H CB 0.036 29.677 29.762 -0.202 0.000 1.373 53 H HN 0.260 nan 8.280 nan 0.000 0.497 54 H N -0.706 118.382 119.070 0.029 0.000 2.353 54 H HA -0.097 4.460 4.556 0.001 0.000 0.300 54 H C 2.650 177.971 175.328 -0.011 0.000 1.090 54 H CA 1.498 57.543 56.048 -0.006 0.000 1.327 54 H CB -0.563 29.235 29.762 0.059 0.000 1.383 54 H HN 0.288 nan 8.280 nan 0.000 0.508 55 V N 0.273 120.268 119.914 0.134 0.000 2.343 55 V HA -0.227 3.893 4.120 0.001 0.000 0.247 55 V C 2.733 178.918 176.094 0.153 0.000 1.051 55 V CA 1.924 64.295 62.300 0.118 0.000 1.036 55 V CB -0.644 31.221 31.823 0.071 0.000 0.654 55 V HN 0.386 nan 8.190 nan 0.000 0.451 56 S N -0.460 115.300 115.700 0.099 0.000 2.368 56 S HA -0.170 4.300 4.470 0.001 0.000 0.225 56 S C 1.990 176.728 174.600 0.231 0.000 1.030 56 S CA 1.833 60.143 58.200 0.182 0.000 0.999 56 S CB -0.196 63.063 63.200 0.098 0.000 0.844 56 S HN 0.327 nan 8.310 nan 0.000 0.459 57 V N 2.128 122.073 119.914 0.051 0.000 2.407 57 V HA -0.143 3.977 4.120 0.001 0.000 0.248 57 V C 2.351 178.585 176.094 0.234 0.000 1.055 57 V CA 1.718 64.079 62.300 0.101 0.000 1.049 57 V CB -0.681 31.130 31.823 -0.020 0.000 0.662 57 V HN 0.473 nan 8.190 nan 0.000 0.455 58 L N -1.604 119.755 121.223 0.226 0.000 2.042 58 L HA -0.230 4.111 4.340 0.001 0.000 0.210 58 L C 2.320 179.428 176.870 0.396 0.000 1.076 58 L CA 2.230 57.179 54.840 0.183 0.000 0.749 58 L CB -0.563 41.577 42.059 0.135 0.000 0.893 58 L HN 0.531 nan 8.230 nan 0.000 0.432 59 W N 0.965 122.471 121.300 0.343 0.000 2.379 59 W HA -0.211 4.449 4.660 0.000 0.000 0.307 59 W C 2.927 179.698 176.519 0.421 0.000 1.200 59 W CA 1.771 59.406 57.345 0.484 0.000 1.297 59 W CB -0.300 29.348 29.460 0.313 0.000 1.140 59 W HN 0.236 nan 8.180 nan 0.000 0.507 60 S N -1.236 114.586 115.700 0.203 0.000 2.425 60 S HA -0.062 4.409 4.470 0.001 0.000 0.225 60 S C 1.236 175.850 174.600 0.023 0.000 1.024 60 S CA 1.390 59.556 58.200 -0.057 0.000 0.951 60 S CB -0.279 62.938 63.200 0.028 0.000 0.796 60 S HN 0.153 nan 8.310 nan 0.000 0.498 61 D N -0.477 119.989 120.400 0.110 0.000 2.525 61 D HA 0.194 4.834 4.640 0.001 0.000 0.248 61 D C 1.494 177.794 176.300 0.000 0.000 1.000 61 D CA 0.504 54.585 54.000 0.136 0.000 0.923 61 D CB -0.440 40.540 40.800 0.300 0.000 1.101 61 D HN 0.430 nan 8.370 nan 0.000 0.493 62 Y N 0.708 120.776 120.300 -0.387 0.000 2.177 62 Y HA 0.159 4.709 4.550 0.001 0.000 0.291 62 Y C 0.236 175.865 175.900 -0.452 0.000 1.117 62 Y CA 0.548 58.136 58.100 -0.853 0.000 1.114 62 Y CB -0.241 37.363 38.460 -1.426 0.000 1.017 62 Y HN -0.251 nan 8.280 nan 0.000 0.505 63 F N 2.902 122.715 119.950 -0.230 0.000 2.471 63 F HA 0.213 4.740 4.527 0.000 0.000 0.353 63 F C 0.320 175.941 175.800 -0.299 0.000 1.113 63 F CA -0.138 57.691 58.000 -0.286 0.000 1.262 63 F CB 0.466 39.344 39.000 -0.204 0.000 1.146 63 F HN -0.091 nan 8.300 nan 0.000 0.578 64 K N 3.350 123.641 120.400 -0.182 0.000 2.395 64 K HA 0.343 4.663 4.320 0.001 0.000 0.245 64 K C -2.066 174.308 176.600 -0.376 0.000 1.017 64 K CA -1.931 54.178 56.287 -0.297 0.000 0.852 64 K CB 1.009 33.260 32.500 -0.415 0.000 1.311 64 K HN 0.077 nan 8.250 nan 0.000 0.452 65 P HA -0.142 nan 4.420 nan 0.000 0.216 65 P C -1.458 175.778 177.300 -0.108 0.000 1.154 65 P CA 1.705 64.837 63.100 0.053 0.000 0.865 65 P CB -0.677 31.042 31.700 0.031 0.000 0.789 66 P HA -0.175 nan 4.420 nan 0.000 0.218 66 P C 1.091 178.274 177.300 -0.195 0.000 1.148 66 P CA 1.692 64.648 63.100 -0.240 0.000 0.822 66 P CB -0.623 30.888 31.700 -0.314 0.000 0.784 67 H N -1.551 117.403 119.070 -0.193 0.000 2.389 67 H HA 0.016 4.572 4.556 0.001 0.000 0.299 67 H C 1.887 177.107 175.328 -0.180 0.000 1.081 67 H CA 0.782 56.728 56.048 -0.169 0.000 1.345 67 H CB -0.769 28.822 29.762 -0.286 0.000 1.393 67 H HN 0.128 nan 8.280 nan 0.000 0.520 68 F N 0.812 120.797 119.950 0.059 0.000 2.325 68 F HA -0.096 4.431 4.527 0.000 0.000 0.299 68 F C 2.478 178.254 175.800 -0.040 0.000 1.090 68 F CA 0.664 58.616 58.000 -0.080 0.000 1.392 68 F CB 0.099 39.003 39.000 -0.160 0.000 1.053 68 F HN 0.182 nan 8.300 nan 0.000 0.521 69 E N 0.960 121.229 120.200 0.115 0.000 2.047 69 E HA -0.240 4.110 4.350 0.001 0.000 0.191 69 E C 2.193 178.782 176.600 -0.017 0.000 0.987 69 E CA 1.199 57.625 56.400 0.043 0.000 0.799 69 E CB -0.026 29.678 29.700 0.007 0.000 0.752 69 E HN 0.226 nan 8.360 nan 0.000 0.449 70 K N -0.731 119.629 120.400 -0.066 0.000 2.155 70 K HA -0.094 4.226 4.320 0.001 0.000 0.203 70 K C -0.195 176.145 176.600 -0.434 0.000 1.052 70 K CA 0.833 56.958 56.287 -0.270 0.000 0.948 70 K CB 0.180 32.472 32.500 -0.347 0.000 0.728 70 K HN 0.129 nan 8.250 nan 0.000 0.448 71 Y N 0.690 120.984 120.300 -0.010 0.000 2.837 71 Y HA 0.264 4.814 4.550 0.001 0.000 0.356 71 Y C -1.978 173.919 175.900 -0.005 0.000 1.035 71 Y CA -2.398 55.691 58.100 -0.019 0.000 1.165 71 Y CB 1.357 39.778 38.460 -0.066 0.000 1.147 71 Y HN 0.111 nan 8.280 nan 0.000 0.628 72 P HA -0.196 nan 4.420 nan 0.000 0.225 72 P C 0.980 178.329 177.300 0.082 0.000 1.148 72 P CA 1.345 64.492 63.100 0.078 0.000 0.779 72 P CB 0.459 32.190 31.700 0.052 0.000 0.780 73 E N -0.041 120.216 120.200 0.096 0.000 2.481 73 E HA -0.064 4.286 4.350 0.001 0.000 0.195 73 E C 1.763 178.406 176.600 0.072 0.000 1.047 73 E CA 0.116 56.566 56.400 0.083 0.000 0.867 73 E CB -0.851 28.902 29.700 0.088 0.000 0.858 73 E HN 0.153 nan 8.360 nan 0.000 0.513 74 L N 1.654 122.919 121.223 0.071 0.000 2.056 74 L HA -0.126 4.215 4.340 0.001 0.000 0.207 74 L C 2.221 179.145 176.870 0.090 0.000 1.078 74 L CA 1.749 56.607 54.840 0.030 0.000 0.749 74 L CB -0.731 41.312 42.059 -0.027 0.000 0.901 74 L HN 0.086 nan 8.230 nan 0.000 0.433 75 H N -0.888 118.284 119.070 0.170 0.000 2.319 75 H HA -0.186 4.371 4.556 0.001 0.000 0.299 75 H C 2.185 177.435 175.328 -0.130 0.000 1.092 75 H CA 1.856 57.947 56.048 0.071 0.000 1.302 75 H CB -0.269 29.536 29.762 0.073 0.000 1.373 75 H HN 0.395 nan 8.280 nan 0.000 0.497 76 Q N 0.671 120.513 119.800 0.070 0.000 2.167 76 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 76 Q C 2.335 178.280 176.000 -0.091 0.000 0.970 76 Q CA 0.717 56.500 55.803 -0.034 0.000 0.855 76 Q CB -0.438 28.302 28.738 0.004 0.000 0.911 76 Q HN 0.323 nan 8.270 nan 0.000 0.438 77 L N -0.744 120.450 121.223 -0.048 0.000 2.017 77 L HA -0.114 4.226 4.340 0.001 0.000 0.208 77 L C 1.986 178.759 176.870 -0.161 0.000 1.073 77 L CA 1.644 56.448 54.840 -0.060 0.000 0.745 77 L CB -0.800 41.266 42.059 0.011 0.000 0.894 77 L HN 0.140 nan 8.230 nan 0.000 0.432 78 V N 0.327 120.130 119.914 -0.184 0.000 2.343 78 V HA -0.288 3.832 4.120 0.001 0.000 0.247 78 V C 2.552 178.425 176.094 -0.368 0.000 1.051 78 V CA 1.998 64.132 62.300 -0.277 0.000 1.036 78 V CB -1.011 30.552 31.823 -0.433 0.000 0.654 78 V HN 0.629 nan 8.190 nan 0.000 0.451 79 N N 0.254 118.711 118.700 -0.406 0.000 2.104 79 N HA -0.214 4.526 4.740 0.001 0.000 0.190 79 N C 1.520 176.843 175.510 -0.310 0.000 1.024 79 N CA 1.867 54.704 53.050 -0.355 0.000 0.853 79 N CB -0.097 38.212 38.487 -0.298 0.000 1.008 79 N HN 0.456 nan 8.380 nan 0.000 0.424 80 D N -0.259 119.930 120.400 -0.351 0.000 2.144 80 D HA -0.089 4.551 4.640 0.001 0.000 0.199 80 D C 1.727 177.598 176.300 -0.715 0.000 0.984 80 D CA 1.090 54.782 54.000 -0.513 0.000 0.834 80 D CB -0.613 39.818 40.800 -0.615 0.000 0.955 80 D HN 0.293 nan 8.370 nan 0.000 0.465 81 T N 0.958 115.145 114.554 -0.611 0.000 2.708 81 T HA -0.063 4.288 4.350 0.001 0.000 0.266 81 T C 2.210 176.784 174.700 -0.210 0.000 1.037 81 T CA 0.606 62.474 62.100 -0.386 0.000 1.146 81 T CB -0.250 68.523 68.868 -0.160 0.000 0.865 81 T HN 0.128 nan 8.240 nan 0.000 0.435 82 L N 0.351 121.454 121.223 -0.200 0.000 2.093 82 L HA -0.051 4.290 4.340 0.001 0.000 0.208 82 L C 2.649 179.446 176.870 -0.121 0.000 1.085 82 L CA 1.288 56.048 54.840 -0.133 0.000 0.755 82 L CB -0.453 41.519 42.059 -0.146 0.000 0.904 82 L HN 0.197 nan 8.230 nan 0.000 0.435 83 K N 0.150 120.456 120.400 -0.157 0.000 2.147 83 K HA -0.128 4.193 4.320 0.001 0.000 0.205 83 K C 2.225 178.779 176.600 -0.077 0.000 1.049 83 K CA 1.262 57.481 56.287 -0.114 0.000 0.936 83 K CB -0.208 32.216 32.500 -0.128 0.000 0.722 83 K HN 0.284 nan 8.250 nan 0.000 0.446 84 A N 0.973 123.734 122.820 -0.099 0.000 1.930 84 A HA -0.169 4.151 4.320 0.001 0.000 0.217 84 A C 2.074 179.668 177.584 0.017 0.000 1.175 84 A CA 1.341 53.381 52.037 0.005 0.000 0.627 84 A CB -0.309 18.753 19.000 0.105 0.000 0.815 84 A HN 0.215 nan 8.150 nan 0.000 0.443 85 M N -0.120 119.477 119.600 -0.006 0.000 2.200 85 M HA -0.014 4.467 4.480 0.001 0.000 0.265 85 M C 2.099 178.396 176.300 -0.005 0.000 1.066 85 M CA 1.836 57.139 55.300 0.005 0.000 1.127 85 M CB -0.496 32.107 32.600 0.004 0.000 1.379 85 M HN 0.276 nan 8.290 nan 0.000 0.420 86 S N 0.443 116.131 115.700 -0.019 0.000 2.383 86 S HA -0.108 4.362 4.470 0.001 0.000 0.229 86 S C 2.020 176.614 174.600 -0.010 0.000 1.030 86 S CA 1.289 59.478 58.200 -0.018 0.000 1.002 86 S CB -0.717 62.466 63.200 -0.028 0.000 0.829 86 S HN 0.676 nan 8.310 nan 0.000 0.467 87 A N 1.326 124.143 122.820 -0.005 0.000 1.930 87 A HA 0.167 4.487 4.320 0.001 0.000 0.217 87 A C 2.320 179.909 177.584 0.008 0.000 1.175 87 A CA 1.571 53.611 52.037 0.004 0.000 0.627 87 A CB -0.911 18.097 19.000 0.014 0.000 0.815 87 A HN 0.512 nan 8.150 nan 0.000 0.443 88 A N -0.136 122.691 122.820 0.013 0.000 1.930 88 A HA -0.118 4.202 4.320 0.001 0.000 0.217 88 A C 2.067 179.652 177.584 0.002 0.000 1.175 88 A CA 1.664 53.708 52.037 0.013 0.000 0.627 88 A CB -0.405 18.607 19.000 0.020 0.000 0.815 88 A HN 0.524 nan 8.150 nan 0.000 0.443 89 K N -0.847 119.551 120.400 -0.003 0.000 2.044 89 K HA -0.167 4.153 4.320 0.001 0.000 0.210 89 K C 1.855 178.448 176.600 -0.012 0.000 1.049 89 K CA 1.372 57.652 56.287 -0.010 0.000 0.927 89 K CB -0.442 32.050 32.500 -0.013 0.000 0.713 89 K HN 0.483 nan 8.250 nan 0.000 0.443 90 G N 0.003 108.798 108.800 -0.008 0.000 2.848 90 G HA2 -0.064 3.896 3.960 0.001 0.000 0.208 90 G HA3 -0.064 3.896 3.960 0.001 0.000 0.208 90 G C 0.209 175.106 174.900 -0.005 0.000 1.152 90 G CA -0.013 45.082 45.100 -0.008 0.000 0.789 90 G HN 0.174 nan 8.290 nan 0.000 0.531 91 S N -1.205 114.493 115.700 -0.003 0.000 2.548 91 S HA 0.477 4.947 4.470 0.001 0.000 0.286 91 S C 0.618 175.218 174.600 -0.001 0.000 1.098 91 S CA -0.768 57.432 58.200 0.000 0.000 0.930 91 S CB 1.619 64.823 63.200 0.006 0.000 1.070 91 S HN 0.126 nan 8.310 nan 0.000 0.480 92 K N 1.041 121.443 120.400 0.002 0.000 2.404 92 K HA 0.115 4.436 4.320 0.001 0.000 0.194 92 K C -0.310 176.297 176.600 0.012 0.000 1.023 92 K CA -0.028 56.262 56.287 0.005 0.000 1.094 92 K CB 0.104 32.609 32.500 0.008 0.000 0.841 92 K HN 0.477 nan 8.250 nan 0.000 0.523 93 D N 1.813 122.220 120.400 0.011 0.000 2.325 93 D HA 0.054 4.695 4.640 0.001 0.000 0.251 93 D C -1.915 174.394 176.300 0.015 0.000 1.196 93 D CA -2.430 51.578 54.000 0.014 0.000 0.866 93 D CB 1.549 42.356 40.800 0.012 0.000 1.101 93 D HN -0.130 nan 8.370 nan 0.000 0.476 94 P HA -0.062 nan 4.420 nan 0.000 0.225 94 P C 0.918 178.227 177.300 0.015 0.000 1.148 94 P CA 0.685 63.795 63.100 0.017 0.000 0.779 94 P CB 0.155 31.866 31.700 0.018 0.000 0.780 95 A N 0.139 122.967 122.820 0.013 0.000 1.972 95 A HA -0.198 4.122 4.320 0.001 0.000 0.219 95 A C 2.269 179.863 177.584 0.016 0.000 1.169 95 A CA 2.487 54.530 52.037 0.011 0.000 0.635 95 A CB -1.884 17.121 19.000 0.008 0.000 0.810 95 A HN 0.366 nan 8.150 nan 0.000 0.446 96 T N -2.904 111.663 114.554 0.020 0.000 2.812 96 T HA 0.046 4.396 4.350 0.001 0.000 0.264 96 T C 1.938 176.659 174.700 0.036 0.000 1.042 96 T CA 1.537 63.654 62.100 0.030 0.000 1.140 96 T CB -0.933 67.951 68.868 0.026 0.000 0.870 96 T HN 0.391 nan 8.240 nan 0.000 0.445 97 G N 0.913 109.730 108.800 0.028 0.000 2.422 97 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 97 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 97 G C 1.655 176.574 174.900 0.033 0.000 1.146 97 G CA 1.006 46.125 45.100 0.031 0.000 0.769 97 G HN 0.546 nan 8.290 nan 0.000 0.547 98 Q N 0.579 120.393 119.800 0.022 0.000 2.119 98 Q HA 0.001 4.341 4.340 0.001 0.000 0.201 98 Q C 2.388 178.392 176.000 0.006 0.000 0.972 98 Q CA 1.615 57.425 55.803 0.013 0.000 0.847 98 Q CB -0.320 28.419 28.738 0.003 0.000 0.903 98 Q HN 0.487 nan 8.270 nan 0.000 0.433 99 K N -0.685 119.722 120.400 0.013 0.000 2.063 99 K HA -0.146 4.175 4.320 0.001 0.000 0.208 99 K C 1.828 178.478 176.600 0.082 0.000 1.048 99 K CA 1.264 57.553 56.287 0.002 0.000 0.928 99 K CB -0.254 32.274 32.500 0.046 0.000 0.713 99 K HN 0.274 nan 8.250 nan 0.000 0.442 100 A N 1.387 124.284 122.820 0.129 0.000 1.902 100 A HA -0.134 4.187 4.320 0.001 0.000 0.217 100 A C 2.159 179.823 177.584 0.135 0.000 1.181 100 A CA 1.220 53.360 52.037 0.172 0.000 0.623 100 A CB -0.551 18.511 19.000 0.104 0.000 0.818 100 A HN 0.310 nan 8.150 nan 0.000 0.443 101 L N -0.464 120.803 121.223 0.073 0.000 2.083 101 L HA -0.206 4.134 4.340 0.001 0.000 0.209 101 L C 2.071 178.965 176.870 0.039 0.000 1.083 101 L CA 1.421 56.293 54.840 0.053 0.000 0.752 101 L CB -0.606 41.472 42.059 0.033 0.000 0.899 101 L HN 0.310 nan 8.230 nan 0.000 0.433 102 D N -0.808 119.587 120.400 -0.007 0.000 2.117 102 D HA -0.202 4.439 4.640 0.001 0.000 0.197 102 D C 2.092 178.354 176.300 -0.065 0.000 0.987 102 D CA 1.475 55.429 54.000 -0.076 0.000 0.829 102 D CB -0.248 40.447 40.800 -0.176 0.000 0.961 102 D HN 0.337 nan 8.370 nan 0.000 0.460 103 Y N 0.777 121.085 120.300 0.013 0.000 2.163 103 Y HA -0.090 4.460 4.550 0.001 0.000 0.288 103 Y C 2.504 178.415 175.900 0.017 0.000 1.136 103 Y CA 0.454 58.560 58.100 0.010 0.000 1.147 103 Y CB -0.158 38.303 38.460 0.001 0.000 0.987 103 Y HN -0.085 nan 8.280 nan 0.000 0.509 104 I N -0.337 120.343 120.570 0.183 0.000 2.264 104 I HA -0.376 3.795 4.170 0.001 0.000 0.248 104 I C 2.575 178.748 176.117 0.093 0.000 1.111 104 I CA 1.179 62.547 61.300 0.114 0.000 1.382 104 I CB -0.564 37.488 38.000 0.086 0.000 1.060 104 I HN 0.211 nan 8.210 nan 0.000 0.418 105 A N 0.121 122.988 122.820 0.079 0.000 1.972 105 A HA -0.254 4.066 4.320 0.001 0.000 0.219 105 A C 2.252 179.886 177.584 0.083 0.000 1.169 105 A CA 1.558 53.639 52.037 0.073 0.000 0.635 105 A CB -0.517 18.510 19.000 0.046 0.000 0.810 105 A HN 0.506 nan 8.150 nan 0.000 0.446 106 Q N -0.601 119.248 119.800 0.081 0.000 2.119 106 Q HA -0.048 4.292 4.340 0.001 0.000 0.201 106 Q C 1.995 178.042 176.000 0.078 0.000 0.972 106 Q CA 1.376 57.227 55.803 0.079 0.000 0.847 106 Q CB -0.284 28.509 28.738 0.091 0.000 0.903 106 Q HN 0.748 nan 8.270 nan 0.000 0.433 107 I N 0.809 121.436 120.570 0.094 0.000 2.226 107 I HA -0.268 3.902 4.170 0.001 0.000 0.245 107 I C 1.985 178.184 176.117 0.137 0.000 1.100 107 I CA 1.396 62.758 61.300 0.104 0.000 1.374 107 I CB -0.261 37.818 38.000 0.131 0.000 1.057 107 I HN 0.222 nan 8.210 nan 0.000 0.413 108 D N 1.053 121.526 120.400 0.122 0.000 2.123 108 D HA -0.271 4.369 4.640 0.001 0.000 0.196 108 D C 2.216 178.693 176.300 0.294 0.000 0.992 108 D CA 1.501 55.604 54.000 0.173 0.000 0.833 108 D CB 0.038 40.948 40.800 0.183 0.000 0.954 108 D HN 0.122 nan 8.370 nan 0.000 0.455 109 K N -0.034 120.492 120.400 0.211 0.000 2.032 109 K HA -0.145 4.175 4.320 0.001 0.000 0.209 109 K C 2.171 178.862 176.600 0.151 0.000 1.048 109 K CA 1.333 57.741 56.287 0.201 0.000 0.927 109 K CB -0.185 32.391 32.500 0.127 0.000 0.712 109 K HN 0.236 nan 8.250 nan 0.000 0.441 110 I N 0.437 121.029 120.570 0.036 0.000 2.179 110 I HA -0.255 3.915 4.170 0.001 0.000 0.242 110 I C 2.207 178.298 176.117 -0.043 0.000 1.088 110 I CA 1.098 62.292 61.300 -0.177 0.000 1.357 110 I CB -0.340 37.365 38.000 -0.492 0.000 1.051 110 I HN 0.188 nan 8.210 nan 0.000 0.409 111 F N 0.986 120.904 119.950 -0.052 0.000 2.063 111 F HA -0.296 4.232 4.527 0.001 0.000 0.298 111 F C 2.058 177.646 175.800 -0.354 0.000 1.109 111 F CA 1.892 59.730 58.000 -0.270 0.000 1.212 111 F CB -0.539 38.117 39.000 -0.573 0.000 0.973 111 F HN 0.007 nan 8.300 nan 0.000 0.480 112 W N 0.724 122.070 121.300 0.077 0.000 2.467 112 W HA -0.018 4.642 4.660 0.000 0.000 0.275 112 W C 2.340 178.823 176.519 -0.060 0.000 1.239 112 W CA 0.898 58.224 57.345 -0.032 0.000 1.266 112 W CB -0.409 29.103 29.460 0.087 0.000 1.112 112 W HN 0.064 nan 8.180 nan 0.000 0.576 113 E N -0.292 120.006 120.200 0.164 0.000 2.110 113 E HA -0.219 4.131 4.350 0.001 0.000 0.193 113 E C 2.179 178.826 176.600 0.078 0.000 0.988 113 E CA 2.011 58.494 56.400 0.138 0.000 0.804 113 E CB -0.441 29.374 29.700 0.193 0.000 0.745 113 E HN 0.278 nan 8.360 nan 0.000 0.458 114 T N -0.874 113.660 114.554 -0.033 0.000 3.035 114 T HA 0.004 4.354 4.350 0.001 0.000 0.268 114 T C 1.629 176.260 174.700 -0.114 0.000 1.109 114 T CA 0.467 62.523 62.100 -0.072 0.000 1.119 114 T CB 0.128 68.820 68.868 -0.293 0.000 0.900 114 T HN -0.106 nan 8.240 nan 0.000 0.503 115 K N 0.533 120.815 120.400 -0.197 0.000 2.365 115 K HA 0.256 4.577 4.320 0.001 0.000 0.197 115 K C 0.655 177.267 176.600 0.020 0.000 1.042 115 K CA 0.458 56.658 56.287 -0.143 0.000 0.987 115 K CB 0.180 32.547 32.500 -0.221 0.000 0.779 115 K HN 0.366 nan 8.250 nan 0.000 0.484 116 K N 0.000 120.434 120.400 0.057 0.000 2.780 116 K HA 0.000 4.320 4.320 0.001 0.000 0.191 116 K CA 0.000 56.331 56.287 0.073 0.000 0.838 116 K CB 0.000 32.553 32.500 0.088 0.000 1.064 116 K HN 0.000 nan 8.250 nan 0.000 0.543