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_C DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAVQEKMAG NDDPHFQTRA TVIKEQRAEL DATA SEQUENCE AKHHVSVLWS DYFKPPHFEK YPELHQLVND TLKAMSAAKG SKDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA 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 0.000 175.293 175.328 -0.058 0.000 0.993 1 H CA 0.000 55.828 56.048 -0.366 0.000 1.023 1 H CB 0.000 29.613 29.762 -0.248 0.000 1.292 2 C N 0.094 119.398 119.300 0.007 0.000 2.791 2 C HA 0.456 4.916 4.460 0.001 0.000 0.270 2 C C 0.800 175.795 174.990 0.008 0.000 1.257 2 C CA 0.382 59.332 59.018 -0.113 0.000 1.699 2 C CB -0.242 27.433 27.740 -0.108 0.000 1.904 2 C HN 0.526 nan 8.230 nan 0.000 0.603 3 D N -0.814 119.622 120.400 0.059 0.000 3.099 3 D HA -0.160 4.481 4.640 0.001 0.000 0.213 3 D C 0.627 176.962 176.300 0.058 0.000 1.121 3 D CA 0.919 54.965 54.000 0.076 0.000 0.951 3 D CB -1.340 39.501 40.800 0.068 0.000 1.102 3 D HN 0.518 nan 8.370 nan 0.000 0.423 4 L N 0.878 122.131 121.223 0.050 0.000 1.994 4 L HA 0.133 4.474 4.340 0.001 0.000 0.208 4 L C -1.095 175.801 176.870 0.044 0.000 1.071 4 L CA 1.578 56.442 54.840 0.040 0.000 0.745 4 L CB -1.266 40.815 42.059 0.035 0.000 0.892 4 L HN 0.135 nan 8.230 nan 0.000 0.431 5 P HA 0.119 nan 4.420 nan 0.000 0.278 5 P C 0.498 177.825 177.300 0.045 0.000 1.238 5 P CA -0.058 63.083 63.100 0.068 0.000 0.794 5 P CB 1.207 32.966 31.700 0.098 0.000 0.955 6 C N -0.758 118.556 119.300 0.022 0.000 2.590 6 C HA 0.469 4.930 4.460 0.001 0.000 0.272 6 C C 1.647 176.620 174.990 -0.029 0.000 1.338 6 C CA 0.493 59.509 59.018 -0.003 0.000 1.746 6 C CB -1.260 26.479 27.740 -0.001 0.000 2.020 6 C HN 0.798 nan 8.230 nan 0.000 0.531 7 G N 0.758 109.541 108.800 -0.028 0.000 2.162 7 G HA2 -0.192 3.769 3.960 0.001 0.000 0.260 7 G HA3 -0.192 3.769 3.960 0.001 0.000 0.260 7 G C -0.101 174.793 174.900 -0.009 0.000 0.976 7 G CA 0.368 45.505 45.100 0.063 0.000 0.655 7 G HN 0.899 nan 8.290 nan 0.000 0.533 8 V N 0.695 120.441 119.914 -0.280 0.000 2.370 8 V HA 0.741 4.862 4.120 0.001 0.000 0.279 8 V C -0.267 175.471 176.094 -0.594 0.000 1.029 8 V CA -0.590 61.517 62.300 -0.322 0.000 0.870 8 V CB 0.836 32.430 31.823 -0.381 0.000 0.984 8 V HN 0.278 nan 8.190 nan 0.000 0.451 9 Y N 2.164 122.381 120.300 -0.139 0.000 2.562 9 Y HA 0.700 5.251 4.550 0.003 0.000 0.345 9 Y C -0.421 175.281 175.900 -0.329 0.000 1.045 9 Y CA -1.024 56.948 58.100 -0.213 0.000 1.028 9 Y CB 2.349 40.689 38.460 -0.200 0.000 1.297 9 Y HN 0.541 nan 8.280 nan 0.000 0.463 10 D N 1.779 121.979 120.400 -0.334 0.000 2.804 10 D HA 0.260 4.901 4.640 0.001 0.000 0.209 10 D C -2.509 173.463 176.300 -0.547 0.000 1.314 10 D CA -1.895 51.800 54.000 -0.508 0.000 0.894 10 D CB 2.818 43.535 40.800 -0.138 0.000 1.615 10 D HN 0.125 nan 8.370 nan 0.000 0.571 11 P HA -0.039 nan 4.420 nan 0.000 0.223 11 P C 1.060 178.246 177.300 -0.191 0.000 1.144 11 P CA 0.878 63.723 63.100 -0.424 0.000 0.783 11 P CB 0.226 31.689 31.700 -0.395 0.000 0.771 12 A N -0.221 122.519 122.820 -0.133 0.000 2.024 12 A HA -0.273 4.047 4.320 0.001 0.000 0.220 12 A C 2.208 179.727 177.584 -0.108 0.000 1.164 12 A CA 1.490 53.489 52.037 -0.063 0.000 0.643 12 A CB -0.996 17.992 19.000 -0.020 0.000 0.806 12 A HN 0.251 nan 8.150 nan 0.000 0.451 13 Q N -0.689 118.985 119.800 -0.210 0.000 2.016 13 Q HA -0.106 4.234 4.340 0.001 0.000 0.200 13 Q C 2.531 178.391 176.000 -0.233 0.000 0.978 13 Q CA 1.390 56.972 55.803 -0.369 0.000 0.833 13 Q CB -0.407 27.868 28.738 -0.772 0.000 0.895 13 Q HN 0.676 nan 8.270 nan 0.000 0.427 14 A N 1.486 124.238 122.820 -0.112 0.000 1.908 14 A HA -0.244 4.077 4.320 0.001 0.000 0.218 14 A C 2.077 179.700 177.584 0.064 0.000 1.181 14 A CA 1.708 53.804 52.037 0.100 0.000 0.627 14 A CB -0.579 18.470 19.000 0.082 0.000 0.818 14 A HN 0.247 nan 8.150 nan 0.000 0.445 15 R N -0.630 119.878 120.500 0.013 0.000 2.081 15 R HA -0.061 4.280 4.340 0.001 0.000 0.235 15 R C 2.084 178.402 176.300 0.030 0.000 1.131 15 R CA 1.652 57.767 56.100 0.025 0.000 0.960 15 R CB -0.370 29.940 30.300 0.017 0.000 0.856 15 R HN 0.563 nan 8.270 nan 0.000 0.436 16 I N 0.975 121.557 120.570 0.019 0.000 2.315 16 I HA -0.228 3.943 4.170 0.001 0.000 0.248 16 I C 1.583 177.726 176.117 0.044 0.000 1.117 16 I CA 1.398 62.713 61.300 0.025 0.000 1.404 16 I CB 0.020 38.028 38.000 0.015 0.000 1.071 16 I HN 0.235 nan 8.210 nan 0.000 0.419 17 E N 1.026 121.270 120.200 0.072 0.000 2.077 17 E HA -0.201 4.149 4.350 0.001 0.000 0.193 17 E C 2.251 178.887 176.600 0.061 0.000 0.989 17 E CA 1.409 57.859 56.400 0.084 0.000 0.800 17 E CB -0.500 29.285 29.700 0.142 0.000 0.746 17 E HN 0.615 nan 8.360 nan 0.000 0.452 18 A N 1.738 124.595 122.820 0.062 0.000 1.972 18 A HA -0.177 4.143 4.320 0.001 0.000 0.219 18 A C 2.029 179.636 177.584 0.039 0.000 1.169 18 A CA 1.201 53.267 52.037 0.050 0.000 0.635 18 A CB -0.261 18.772 19.000 0.056 0.000 0.810 18 A HN 0.090 nan 8.150 nan 0.000 0.446 19 E N 0.469 120.691 120.200 0.036 0.000 2.077 19 E HA -0.164 4.187 4.350 0.001 0.000 0.193 19 E C 2.483 179.099 176.600 0.027 0.000 0.989 19 E CA 1.579 57.996 56.400 0.029 0.000 0.800 19 E CB -0.474 29.241 29.700 0.025 0.000 0.746 19 E HN 0.784 nan 8.360 nan 0.000 0.452 20 S N 0.659 116.376 115.700 0.029 0.000 2.382 20 S HA -0.102 4.369 4.470 0.001 0.000 0.228 20 S C 2.302 176.914 174.600 0.019 0.000 1.027 20 S CA 1.146 59.361 58.200 0.024 0.000 0.991 20 S CB -0.606 62.609 63.200 0.025 0.000 0.823 20 S HN 0.033 nan 8.310 nan 0.000 0.469 21 V N 2.600 122.526 119.914 0.020 0.000 2.287 21 V HA -0.194 3.927 4.120 0.001 0.000 0.248 21 V C 2.816 178.919 176.094 0.014 0.000 1.053 21 V CA 2.324 64.632 62.300 0.013 0.000 1.027 21 V CB -0.768 31.066 31.823 0.018 0.000 0.646 21 V HN 0.605 nan 8.190 nan 0.000 0.447 22 K N 0.031 120.444 120.400 0.021 0.000 2.097 22 K HA -0.130 4.191 4.320 0.001 0.000 0.205 22 K C 2.183 178.797 176.600 0.023 0.000 1.050 22 K CA 1.381 57.680 56.287 0.021 0.000 0.938 22 K CB -0.276 32.238 32.500 0.022 0.000 0.718 22 K HN 0.420 nan 8.250 nan 0.000 0.442 23 A N 0.757 123.592 122.820 0.025 0.000 1.902 23 A HA -0.107 4.213 4.320 0.001 0.000 0.217 23 A C 2.209 179.816 177.584 0.038 0.000 1.181 23 A CA 1.572 53.628 52.037 0.031 0.000 0.623 23 A CB -0.597 18.422 19.000 0.031 0.000 0.818 23 A HN 0.171 nan 8.150 nan 0.000 0.443 24 V N -0.090 119.838 119.914 0.024 0.000 2.295 24 V HA -0.330 3.790 4.120 0.001 0.000 0.246 24 V C 2.643 178.748 176.094 0.018 0.000 1.049 24 V CA 2.278 64.585 62.300 0.012 0.000 1.024 24 V CB -0.967 30.840 31.823 -0.027 0.000 0.648 24 V HN 0.647 nan 8.190 nan 0.000 0.447 25 Q N -0.240 119.568 119.800 0.014 0.000 2.061 25 Q HA -0.277 4.064 4.340 0.001 0.000 0.204 25 Q C 2.292 178.315 176.000 0.037 0.000 0.984 25 Q CA 2.131 57.945 55.803 0.018 0.000 0.846 25 Q CB -0.235 28.512 28.738 0.015 0.000 0.902 25 Q HN 0.708 nan 8.270 nan 0.000 0.421 26 E N 0.729 120.954 120.200 0.040 0.000 2.077 26 E HA -0.181 4.170 4.350 0.001 0.000 0.193 26 E C 1.898 178.541 176.600 0.072 0.000 0.989 26 E CA 0.960 57.388 56.400 0.047 0.000 0.800 26 E CB -0.003 29.720 29.700 0.038 0.000 0.746 26 E HN 0.243 nan 8.360 nan 0.000 0.452 27 K N 0.267 120.728 120.400 0.102 0.000 2.209 27 K HA -0.078 4.243 4.320 0.001 0.000 0.204 27 K C 2.042 178.795 176.600 0.255 0.000 1.048 27 K CA 1.032 57.424 56.287 0.176 0.000 0.940 27 K CB -0.083 32.576 32.500 0.265 0.000 0.729 27 K HN 0.172 nan 8.250 nan 0.000 0.451 28 M N 0.101 119.816 119.600 0.193 0.000 2.358 28 M HA -0.101 4.380 4.480 0.001 0.000 0.264 28 M C 2.101 178.481 176.300 0.134 0.000 1.064 28 M CA 1.037 56.447 55.300 0.184 0.000 1.093 28 M CB -0.149 32.491 32.600 0.067 0.000 1.401 28 M HN 0.152 nan 8.290 nan 0.000 0.440 29 A N -0.133 122.743 122.820 0.093 0.000 2.167 29 A HA 0.150 4.471 4.320 0.001 0.000 0.214 29 A C 2.075 179.688 177.584 0.049 0.000 1.151 29 A CA 1.284 53.357 52.037 0.060 0.000 0.735 29 A CB -0.672 18.353 19.000 0.041 0.000 0.802 29 A HN 0.530 nan 8.150 nan 0.000 0.467 30 G N -1.217 107.615 108.800 0.053 0.000 3.159 30 G HA2 0.260 4.221 3.960 0.001 0.000 0.232 30 G HA3 0.260 4.221 3.960 0.001 0.000 0.232 30 G C 0.018 174.893 174.900 -0.041 0.000 1.116 30 G CA 0.165 45.267 45.100 0.004 0.000 0.767 30 G HN 0.358 nan 8.290 nan 0.000 0.547 31 N N 0.352 119.045 118.700 -0.012 0.000 2.655 31 N HA 0.136 4.877 4.740 0.001 0.000 0.277 31 N C -1.196 174.362 175.510 0.081 0.000 1.177 31 N CA -0.456 52.551 53.050 -0.071 0.000 0.882 31 N CB 1.706 39.943 38.487 -0.417 0.000 1.481 31 N HN -0.206 nan 8.380 nan 0.000 0.547 32 D N 0.676 121.110 120.400 0.057 0.000 2.340 32 D HA 0.012 4.652 4.640 0.001 0.000 0.220 32 D C -0.449 175.910 176.300 0.098 0.000 1.039 32 D CA 0.170 54.219 54.000 0.082 0.000 0.866 32 D CB 0.002 40.830 40.800 0.048 0.000 0.913 32 D HN 0.611 nan 8.370 nan 0.000 0.523 33 D N -0.166 120.299 120.400 0.109 0.000 2.487 33 D HA -0.023 4.618 4.640 0.001 0.000 0.243 33 D C -1.548 174.852 176.300 0.166 0.000 1.154 33 D CA -1.169 52.906 54.000 0.126 0.000 0.876 33 D CB 1.402 42.282 40.800 0.133 0.000 1.161 33 D HN -0.057 nan 8.370 nan 0.000 0.478 34 P HA -0.176 nan 4.420 nan 0.000 0.215 34 P C 0.849 178.235 177.300 0.142 0.000 1.153 34 P CA 1.201 64.369 63.100 0.113 0.000 0.853 34 P CB 0.041 31.794 31.700 0.088 0.000 0.788 35 H N -1.510 117.605 119.070 0.075 0.000 2.353 35 H HA -0.149 4.407 4.556 0.001 0.000 0.300 35 H C 1.807 177.187 175.328 0.086 0.000 1.090 35 H CA 1.564 57.652 56.048 0.067 0.000 1.327 35 H CB -1.062 28.741 29.762 0.069 0.000 1.383 35 H HN 0.031 nan 8.280 nan 0.000 0.508 36 F N 0.792 120.743 119.950 0.003 0.000 2.102 36 F HA -0.227 4.300 4.527 0.001 0.000 0.298 36 F C 2.371 178.134 175.800 -0.062 0.000 1.105 36 F CA 1.488 59.454 58.000 -0.056 0.000 1.239 36 F CB -0.115 38.885 39.000 -0.000 0.000 0.991 36 F HN 0.179 nan 8.300 nan 0.000 0.474 37 Q N -0.053 119.747 119.800 -0.000 0.000 2.112 37 Q HA -0.190 4.151 4.340 0.001 0.000 0.206 37 Q C 2.197 178.090 176.000 -0.177 0.000 0.987 37 Q CA 2.306 58.053 55.803 -0.094 0.000 0.858 37 Q CB -1.078 27.675 28.738 0.025 0.000 0.905 37 Q HN 0.427 nan 8.270 nan 0.000 0.420 38 T N 0.959 115.427 114.554 -0.143 0.000 2.737 38 T HA -0.107 4.244 4.350 0.001 0.000 0.265 38 T C 1.925 176.494 174.700 -0.217 0.000 1.038 38 T CA 1.141 63.156 62.100 -0.142 0.000 1.144 38 T CB -0.126 68.688 68.868 -0.090 0.000 0.866 38 T HN 0.290 nan 8.240 nan 0.000 0.434 39 R N 1.064 121.368 120.500 -0.326 0.000 2.083 39 R HA -0.032 4.309 4.340 0.001 0.000 0.237 39 R C 2.831 178.932 176.300 -0.332 0.000 1.137 39 R CA 1.381 57.283 56.100 -0.330 0.000 0.951 39 R CB -0.564 29.510 30.300 -0.376 0.000 0.851 39 R HN 0.369 nan 8.270 nan 0.000 0.434 40 A N 0.477 123.004 122.820 -0.489 0.000 1.908 40 A HA -0.169 4.152 4.320 0.001 0.000 0.218 40 A C 2.195 179.643 177.584 -0.227 0.000 1.181 40 A CA 2.026 53.810 52.037 -0.421 0.000 0.627 40 A CB -0.841 17.818 19.000 -0.568 0.000 0.818 40 A HN 0.304 nan 8.150 nan 0.000 0.445 41 T N -0.337 114.102 114.554 -0.191 0.000 2.746 41 T HA -0.119 4.232 4.350 0.001 0.000 0.267 41 T C 1.882 176.523 174.700 -0.098 0.000 1.039 41 T CA 1.523 63.553 62.100 -0.117 0.000 1.142 41 T CB -0.475 68.337 68.868 -0.093 0.000 0.866 41 T HN 0.156 nan 8.240 nan 0.000 0.444 42 V N 1.268 121.116 119.914 -0.110 0.000 2.287 42 V HA -0.161 3.960 4.120 0.001 0.000 0.248 42 V C 2.361 178.409 176.094 -0.077 0.000 1.053 42 V CA 1.628 63.877 62.300 -0.086 0.000 1.027 42 V CB -0.533 31.235 31.823 -0.092 0.000 0.646 42 V HN 0.477 nan 8.190 nan 0.000 0.447 43 I N -0.517 119.996 120.570 -0.096 0.000 2.286 43 I HA -0.199 3.971 4.170 0.001 0.000 0.245 43 I C 2.532 178.614 176.117 -0.059 0.000 1.104 43 I CA 1.469 62.724 61.300 -0.075 0.000 1.397 43 I CB -0.353 37.595 38.000 -0.087 0.000 1.072 43 I HN 0.255 nan 8.210 nan 0.000 0.417 44 K N 1.168 121.528 120.400 -0.068 0.000 2.074 44 K HA -0.291 4.029 4.320 0.001 0.000 0.209 44 K C 2.039 178.619 176.600 -0.033 0.000 1.048 44 K CA 1.919 58.179 56.287 -0.045 0.000 0.926 44 K CB -0.014 32.456 32.500 -0.049 0.000 0.713 44 K HN 0.074 nan 8.250 nan 0.000 0.444 45 E N 0.665 120.841 120.200 -0.040 0.000 2.077 45 E HA -0.203 4.148 4.350 0.001 0.000 0.193 45 E C 1.987 178.570 176.600 -0.028 0.000 0.989 45 E CA 1.707 58.089 56.400 -0.031 0.000 0.800 45 E CB 0.054 29.733 29.700 -0.035 0.000 0.746 45 E HN 0.400 nan 8.360 nan 0.000 0.452 46 Q N -0.650 119.130 119.800 -0.032 0.000 2.079 46 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 46 Q C 2.120 178.107 176.000 -0.022 0.000 0.974 46 Q CA 1.185 56.969 55.803 -0.030 0.000 0.840 46 Q CB -0.012 28.706 28.738 -0.032 0.000 0.898 46 Q HN 0.077 nan 8.270 nan 0.000 0.430 47 R N 0.339 120.830 120.500 -0.014 0.000 2.115 47 R HA 0.041 4.382 4.340 0.001 0.000 0.226 47 R C 2.051 178.357 176.300 0.010 0.000 1.100 47 R CA 1.160 57.263 56.100 0.004 0.000 0.980 47 R CB -1.078 29.228 30.300 0.010 0.000 0.875 47 R HN 0.262 nan 8.270 nan 0.000 0.445 48 A N 1.296 124.117 122.820 0.002 0.000 1.902 48 A HA -0.204 4.116 4.320 0.001 0.000 0.217 48 A C 2.179 179.765 177.584 0.002 0.000 1.181 48 A CA 1.748 53.789 52.037 0.007 0.000 0.623 48 A CB -0.355 18.645 19.000 0.000 0.000 0.818 48 A HN 0.298 nan 8.150 nan 0.000 0.443 49 E N 0.259 120.453 120.200 -0.010 0.000 2.077 49 E HA -0.135 4.216 4.350 0.001 0.000 0.193 49 E C 1.810 178.394 176.600 -0.026 0.000 0.989 49 E CA 1.284 57.674 56.400 -0.016 0.000 0.800 49 E CB -0.430 29.254 29.700 -0.026 0.000 0.746 49 E HN 0.596 nan 8.360 nan 0.000 0.452 50 L N -0.130 121.065 121.223 -0.047 0.000 2.046 50 L HA -0.160 4.180 4.340 0.001 0.000 0.208 50 L C 2.531 179.328 176.870 -0.122 0.000 1.077 50 L CA 1.134 55.904 54.840 -0.118 0.000 0.747 50 L CB -0.630 41.382 42.059 -0.079 0.000 0.896 50 L HN 0.240 nan 8.230 nan 0.000 0.432 51 A N 0.188 123.022 122.820 0.022 0.000 1.908 51 A HA -0.236 4.085 4.320 0.001 0.000 0.218 51 A C 2.322 179.947 177.584 0.068 0.000 1.181 51 A CA 1.783 53.880 52.037 0.100 0.000 0.627 51 A CB -0.366 18.685 19.000 0.086 0.000 0.818 51 A HN 0.331 nan 8.150 nan 0.000 0.445 52 K N -1.481 118.938 120.400 0.032 0.000 2.057 52 K HA -0.211 4.110 4.320 0.001 0.000 0.207 52 K C 2.082 178.704 176.600 0.037 0.000 1.049 52 K CA 1.690 57.993 56.287 0.027 0.000 0.931 52 K CB -0.381 32.127 32.500 0.013 0.000 0.714 52 K HN 0.756 nan 8.250 nan 0.000 0.440 53 H N 0.767 119.792 119.070 -0.076 0.000 2.290 53 H HA -0.153 4.404 4.556 0.002 0.000 0.298 53 H C 2.036 177.359 175.328 -0.009 0.000 1.087 53 H CA 1.945 57.942 56.048 -0.086 0.000 1.291 53 H CB -0.021 29.617 29.762 -0.205 0.000 1.369 53 H HN 0.257 nan 8.280 nan 0.000 0.492 54 H N -0.729 118.353 119.070 0.020 0.000 2.352 54 H HA -0.099 4.457 4.556 0.001 0.000 0.299 54 H C 2.656 177.974 175.328 -0.018 0.000 1.097 54 H CA 1.490 57.527 56.048 -0.018 0.000 1.311 54 H CB -0.562 29.232 29.762 0.053 0.000 1.377 54 H HN 0.285 nan 8.280 nan 0.000 0.504 55 V N 0.220 120.213 119.914 0.131 0.000 2.295 55 V HA -0.224 3.896 4.120 0.001 0.000 0.246 55 V C 2.723 178.908 176.094 0.152 0.000 1.049 55 V CA 1.890 64.260 62.300 0.116 0.000 1.024 55 V CB -0.651 31.215 31.823 0.072 0.000 0.648 55 V HN 0.387 nan 8.190 nan 0.000 0.447 56 S N -0.461 115.301 115.700 0.103 0.000 2.370 56 S HA -0.181 4.290 4.470 0.001 0.000 0.226 56 S C 1.979 176.719 174.600 0.234 0.000 1.033 56 S CA 1.904 60.219 58.200 0.192 0.000 1.011 56 S CB -0.205 63.060 63.200 0.108 0.000 0.852 56 S HN 0.331 nan 8.310 nan 0.000 0.457 57 V N 2.066 122.014 119.914 0.058 0.000 2.358 57 V HA -0.132 3.989 4.120 0.001 0.000 0.246 57 V C 2.362 178.585 176.094 0.215 0.000 1.047 57 V CA 1.745 64.103 62.300 0.098 0.000 1.035 57 V CB -0.682 31.136 31.823 -0.009 0.000 0.658 57 V HN 0.475 nan 8.190 nan 0.000 0.452 58 L N -1.472 119.872 121.223 0.202 0.000 2.043 58 L HA -0.254 4.086 4.340 0.001 0.000 0.212 58 L C 2.320 179.406 176.870 0.361 0.000 1.075 58 L CA 2.385 57.312 54.840 0.146 0.000 0.752 58 L CB -0.587 41.532 42.059 0.100 0.000 0.891 58 L HN 0.550 nan 8.230 nan 0.000 0.432 59 W N 0.929 122.431 121.300 0.338 0.000 2.379 59 W HA -0.204 4.456 4.660 0.001 0.000 0.307 59 W C 2.927 179.700 176.519 0.424 0.000 1.200 59 W CA 1.743 59.386 57.345 0.497 0.000 1.297 59 W CB -0.279 29.384 29.460 0.339 0.000 1.140 59 W HN 0.230 nan 8.180 nan 0.000 0.507 60 S N -1.100 114.711 115.700 0.184 0.000 2.425 60 S HA -0.075 4.396 4.470 0.001 0.000 0.225 60 S C 1.225 175.833 174.600 0.013 0.000 1.024 60 S CA 1.434 59.592 58.200 -0.070 0.000 0.951 60 S CB -0.305 62.905 63.200 0.017 0.000 0.796 60 S HN 0.172 nan 8.310 nan 0.000 0.498 61 D N -0.492 119.965 120.400 0.095 0.000 2.525 61 D HA 0.191 4.832 4.640 0.001 0.000 0.248 61 D C 1.492 177.779 176.300 -0.021 0.000 1.000 61 D CA 0.499 54.569 54.000 0.116 0.000 0.923 61 D CB -0.450 40.518 40.800 0.280 0.000 1.101 61 D HN 0.426 nan 8.370 nan 0.000 0.493 62 Y N 0.732 120.796 120.300 -0.393 0.000 2.153 62 Y HA 0.149 4.699 4.550 0.001 0.000 0.289 62 Y C 0.237 175.878 175.900 -0.431 0.000 1.119 62 Y CA 0.608 58.204 58.100 -0.840 0.000 1.116 62 Y CB -0.261 37.368 38.460 -1.385 0.000 1.004 62 Y HN -0.241 nan 8.280 nan 0.000 0.501 63 F N 2.921 122.720 119.950 -0.253 0.000 2.471 63 F HA 0.217 4.745 4.527 0.002 0.000 0.353 63 F C 0.274 175.873 175.800 -0.335 0.000 1.113 63 F CA -0.185 57.637 58.000 -0.296 0.000 1.262 63 F CB 0.485 39.348 39.000 -0.227 0.000 1.146 63 F HN -0.085 nan 8.300 nan 0.000 0.578 64 K N 3.404 123.676 120.400 -0.214 0.000 2.395 64 K HA 0.343 4.664 4.320 0.001 0.000 0.245 64 K C -2.113 174.264 176.600 -0.371 0.000 1.017 64 K CA -1.935 54.165 56.287 -0.311 0.000 0.852 64 K CB 0.981 33.230 32.500 -0.418 0.000 1.311 64 K HN 0.085 nan 8.250 nan 0.000 0.452 65 P HA -0.172 nan 4.420 nan 0.000 0.216 65 P C -1.404 175.836 177.300 -0.101 0.000 1.157 65 P CA 1.938 65.071 63.100 0.055 0.000 0.880 65 P CB -0.665 31.049 31.700 0.024 0.000 0.791 66 P HA -0.177 nan 4.420 nan 0.000 0.219 66 P C 1.025 178.216 177.300 -0.181 0.000 1.146 66 P CA 1.702 64.666 63.100 -0.225 0.000 0.808 66 P CB -0.600 30.924 31.700 -0.294 0.000 0.779 67 H N -1.468 117.492 119.070 -0.184 0.000 2.395 67 H HA 0.034 4.591 4.556 0.001 0.000 0.299 67 H C 1.880 177.115 175.328 -0.156 0.000 1.070 67 H CA 0.726 56.684 56.048 -0.150 0.000 1.356 67 H CB -0.729 28.876 29.762 -0.262 0.000 1.401 67 H HN 0.129 nan 8.280 nan 0.000 0.524 68 F N 0.732 120.713 119.950 0.052 0.000 2.293 68 F HA -0.106 4.421 4.527 0.001 0.000 0.300 68 F C 2.486 178.259 175.800 -0.044 0.000 1.086 68 F CA 0.772 58.720 58.000 -0.087 0.000 1.375 68 F CB 0.172 39.069 39.000 -0.172 0.000 1.045 68 F HN 0.194 nan 8.300 nan 0.000 0.516 69 E N 1.297 121.563 120.200 0.110 0.000 2.046 69 E HA -0.199 4.152 4.350 0.001 0.000 0.190 69 E C 2.139 178.725 176.600 -0.024 0.000 0.982 69 E CA 1.233 57.657 56.400 0.039 0.000 0.800 69 E CB -0.094 29.608 29.700 0.005 0.000 0.756 69 E HN 0.231 nan 8.360 nan 0.000 0.449 70 K N -1.060 119.288 120.400 -0.086 0.000 2.155 70 K HA -0.074 4.247 4.320 0.001 0.000 0.203 70 K C -0.228 176.094 176.600 -0.464 0.000 1.052 70 K CA 0.761 56.866 56.287 -0.303 0.000 0.948 70 K CB 0.107 32.351 32.500 -0.427 0.000 0.728 70 K HN 0.169 nan 8.250 nan 0.000 0.448 71 Y N 0.710 121.003 120.300 -0.011 0.000 2.919 71 Y HA 0.267 4.818 4.550 0.002 0.000 0.341 71 Y C -1.993 173.904 175.900 -0.005 0.000 1.045 71 Y CA -2.453 55.635 58.100 -0.020 0.000 1.218 71 Y CB 1.438 39.856 38.460 -0.069 0.000 1.137 71 Y HN 0.126 nan 8.280 nan 0.000 0.577 72 P HA -0.188 nan 4.420 nan 0.000 0.228 72 P C 1.057 178.408 177.300 0.085 0.000 1.151 72 P CA 1.271 64.420 63.100 0.082 0.000 0.770 72 P CB 0.406 32.140 31.700 0.056 0.000 0.786 73 E N -0.148 120.110 120.200 0.096 0.000 2.481 73 E HA -0.065 4.286 4.350 0.001 0.000 0.195 73 E C 1.720 178.360 176.600 0.067 0.000 1.047 73 E CA 0.169 56.618 56.400 0.082 0.000 0.867 73 E CB -0.830 28.922 29.700 0.086 0.000 0.858 73 E HN 0.150 nan 8.360 nan 0.000 0.513 74 L N 1.740 123.002 121.223 0.065 0.000 2.056 74 L HA -0.135 4.206 4.340 0.001 0.000 0.207 74 L C 2.267 179.186 176.870 0.081 0.000 1.078 74 L CA 1.777 56.630 54.840 0.022 0.000 0.749 74 L CB -0.743 41.295 42.059 -0.034 0.000 0.901 74 L HN 0.094 nan 8.230 nan 0.000 0.433 75 H N -0.883 118.282 119.070 0.159 0.000 2.319 75 H HA -0.190 4.367 4.556 0.001 0.000 0.299 75 H C 2.193 177.436 175.328 -0.143 0.000 1.092 75 H CA 1.903 57.984 56.048 0.054 0.000 1.302 75 H CB -0.269 29.524 29.762 0.052 0.000 1.373 75 H HN 0.399 nan 8.280 nan 0.000 0.497 76 Q N 0.658 120.496 119.800 0.063 0.000 2.167 76 Q HA -0.075 4.265 4.340 0.001 0.000 0.202 76 Q C 2.347 178.290 176.000 -0.095 0.000 0.970 76 Q CA 0.720 56.500 55.803 -0.037 0.000 0.855 76 Q CB -0.436 28.303 28.738 0.002 0.000 0.911 76 Q HN 0.317 nan 8.270 nan 0.000 0.438 77 L N -0.697 120.494 121.223 -0.055 0.000 2.012 77 L HA -0.129 4.212 4.340 0.001 0.000 0.210 77 L C 2.005 178.773 176.870 -0.169 0.000 1.073 77 L CA 1.697 56.498 54.840 -0.065 0.000 0.748 77 L CB -0.816 41.248 42.059 0.009 0.000 0.891 77 L HN 0.147 nan 8.230 nan 0.000 0.431 78 V N 0.303 120.103 119.914 -0.191 0.000 2.343 78 V HA -0.285 3.836 4.120 0.001 0.000 0.247 78 V C 2.548 178.419 176.094 -0.372 0.000 1.051 78 V CA 1.986 64.120 62.300 -0.277 0.000 1.036 78 V CB -1.001 30.561 31.823 -0.435 0.000 0.654 78 V HN 0.630 nan 8.190 nan 0.000 0.451 79 N N 0.265 118.717 118.700 -0.413 0.000 2.104 79 N HA -0.214 4.527 4.740 0.001 0.000 0.190 79 N C 1.522 176.845 175.510 -0.313 0.000 1.024 79 N CA 1.886 54.720 53.050 -0.359 0.000 0.853 79 N CB -0.100 38.205 38.487 -0.303 0.000 1.008 79 N HN 0.454 nan 8.380 nan 0.000 0.424 80 D N -0.250 119.936 120.400 -0.356 0.000 2.144 80 D HA -0.088 4.552 4.640 0.001 0.000 0.199 80 D C 1.735 177.601 176.300 -0.723 0.000 0.984 80 D CA 1.099 54.790 54.000 -0.516 0.000 0.834 80 D CB -0.625 39.800 40.800 -0.625 0.000 0.955 80 D HN 0.297 nan 8.370 nan 0.000 0.465 81 T N 1.075 115.250 114.554 -0.631 0.000 2.708 81 T HA -0.073 4.278 4.350 0.001 0.000 0.266 81 T C 2.227 176.799 174.700 -0.214 0.000 1.037 81 T CA 0.613 62.476 62.100 -0.396 0.000 1.146 81 T CB -0.293 68.477 68.868 -0.163 0.000 0.865 81 T HN 0.127 nan 8.240 nan 0.000 0.435 82 L N 0.390 121.492 121.223 -0.202 0.000 2.046 82 L HA -0.087 4.253 4.340 0.001 0.000 0.208 82 L C 2.657 179.456 176.870 -0.118 0.000 1.077 82 L CA 1.373 56.133 54.840 -0.133 0.000 0.747 82 L CB -0.474 41.499 42.059 -0.143 0.000 0.896 82 L HN 0.203 nan 8.230 nan 0.000 0.432 83 K N 0.019 120.326 120.400 -0.154 0.000 2.148 83 K HA -0.096 4.224 4.320 0.001 0.000 0.204 83 K C 2.223 178.778 176.600 -0.076 0.000 1.050 83 K CA 1.144 57.364 56.287 -0.111 0.000 0.942 83 K CB -0.176 32.248 32.500 -0.127 0.000 0.724 83 K HN 0.280 nan 8.250 nan 0.000 0.446 84 A N 1.107 123.870 122.820 -0.095 0.000 1.969 84 A HA -0.130 4.191 4.320 0.001 0.000 0.218 84 A C 2.064 179.659 177.584 0.018 0.000 1.169 84 A CA 1.214 53.256 52.037 0.008 0.000 0.635 84 A CB -0.261 18.807 19.000 0.112 0.000 0.810 84 A HN 0.123 nan 8.150 nan 0.000 0.445 85 M N -0.303 119.293 119.600 -0.006 0.000 2.200 85 M HA -0.049 4.432 4.480 0.001 0.000 0.265 85 M C 2.265 178.562 176.300 -0.005 0.000 1.066 85 M CA 1.370 56.672 55.300 0.005 0.000 1.127 85 M CB -1.331 31.272 32.600 0.004 0.000 1.379 85 M HN 0.396 nan 8.290 nan 0.000 0.420 86 S N 1.223 116.912 115.700 -0.018 0.000 2.368 86 S HA -0.079 4.392 4.470 0.001 0.000 0.225 86 S C 2.100 176.694 174.600 -0.009 0.000 1.030 86 S CA 1.370 59.559 58.200 -0.017 0.000 0.999 86 S CB -0.335 62.849 63.200 -0.027 0.000 0.844 86 S HN 0.567 nan 8.310 nan 0.000 0.459 87 A N 1.379 124.197 122.820 -0.004 0.000 1.930 87 A HA 0.156 4.477 4.320 0.001 0.000 0.217 87 A C 2.319 179.908 177.584 0.009 0.000 1.175 87 A CA 1.595 53.635 52.037 0.005 0.000 0.627 87 A CB -0.921 18.088 19.000 0.015 0.000 0.815 87 A HN 0.510 nan 8.150 nan 0.000 0.443 88 A N -0.156 122.672 122.820 0.013 0.000 1.930 88 A HA -0.113 4.208 4.320 0.001 0.000 0.217 88 A C 2.068 179.653 177.584 0.002 0.000 1.175 88 A CA 1.645 53.690 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 0.521 nan 8.150 nan 0.000 0.443 89 K N -0.816 119.583 120.400 -0.002 0.000 2.074 89 K HA -0.167 4.154 4.320 0.001 0.000 0.209 89 K C 1.846 178.439 176.600 -0.011 0.000 1.048 89 K CA 1.350 57.632 56.287 -0.010 0.000 0.926 89 K CB -0.448 32.045 32.500 -0.012 0.000 0.713 89 K HN 0.483 nan 8.250 nan 0.000 0.444 90 G N 0.049 108.844 108.800 -0.008 0.000 2.848 90 G HA2 -0.069 3.892 3.960 0.001 0.000 0.208 90 G HA3 -0.069 3.892 3.960 0.001 0.000 0.208 90 G C 0.199 175.096 174.900 -0.005 0.000 1.152 90 G CA -0.007 45.089 45.100 -0.007 0.000 0.789 90 G HN 0.165 nan 8.290 nan 0.000 0.531 91 S N -1.225 114.473 115.700 -0.003 0.000 2.548 91 S HA 0.481 4.951 4.470 0.001 0.000 0.286 91 S C 0.621 175.221 174.600 -0.001 0.000 1.098 91 S CA -0.770 57.430 58.200 0.000 0.000 0.930 91 S CB 1.620 64.824 63.200 0.006 0.000 1.070 91 S HN 0.133 nan 8.310 nan 0.000 0.480 92 K N 1.080 121.481 120.400 0.001 0.000 2.393 92 K HA 0.115 4.436 4.320 0.001 0.000 0.193 92 K C -0.307 176.299 176.600 0.010 0.000 1.026 92 K CA -0.027 56.262 56.287 0.004 0.000 1.064 92 K CB 0.118 32.622 32.500 0.006 0.000 0.833 92 K HN 0.481 nan 8.250 nan 0.000 0.521 93 D N 1.755 122.162 120.400 0.011 0.000 2.325 93 D HA 0.052 4.693 4.640 0.001 0.000 0.251 93 D C -1.912 174.397 176.300 0.014 0.000 1.196 93 D CA -2.434 51.574 54.000 0.013 0.000 0.866 93 D CB 1.514 42.321 40.800 0.012 0.000 1.101 93 D HN -0.146 nan 8.370 nan 0.000 0.476 94 P HA -0.104 nan 4.420 nan 0.000 0.221 94 P C 0.929 178.238 177.300 0.015 0.000 1.145 94 P CA 0.923 64.033 63.100 0.016 0.000 0.795 94 P CB 0.145 31.856 31.700 0.017 0.000 0.775 95 A N -0.088 122.740 122.820 0.013 0.000 1.978 95 A HA -0.203 4.118 4.320 0.001 0.000 0.220 95 A C 2.259 179.852 177.584 0.016 0.000 1.170 95 A CA 2.453 54.496 52.037 0.010 0.000 0.636 95 A CB -1.866 17.139 19.000 0.008 0.000 0.810 95 A HN 0.367 nan 8.150 nan 0.000 0.448 96 T N -2.964 111.602 114.554 0.020 0.000 2.812 96 T HA 0.052 4.403 4.350 0.001 0.000 0.264 96 T C 1.939 176.660 174.700 0.035 0.000 1.042 96 T CA 1.518 63.635 62.100 0.029 0.000 1.140 96 T CB -0.918 67.965 68.868 0.025 0.000 0.870 96 T HN 0.385 nan 8.240 nan 0.000 0.445 97 G N 0.946 109.762 108.800 0.027 0.000 2.422 97 G HA2 -0.233 3.728 3.960 0.001 0.000 0.218 97 G HA3 -0.233 3.728 3.960 0.001 0.000 0.218 97 G C 1.653 176.572 174.900 0.032 0.000 1.146 97 G CA 1.030 46.148 45.100 0.030 0.000 0.769 97 G HN 0.552 nan 8.290 nan 0.000 0.547 98 Q N 0.579 120.392 119.800 0.022 0.000 2.079 98 Q HA -0.004 4.336 4.340 0.001 0.000 0.200 98 Q C 2.378 178.382 176.000 0.007 0.000 0.974 98 Q CA 1.827 57.637 55.803 0.012 0.000 0.840 98 Q CB -0.327 28.413 28.738 0.003 0.000 0.898 98 Q HN 0.531 nan 8.270 nan 0.000 0.430 99 K N -0.792 119.617 120.400 0.014 0.000 2.063 99 K HA -0.143 4.178 4.320 0.001 0.000 0.208 99 K C 1.860 178.509 176.600 0.082 0.000 1.048 99 K CA 1.309 57.598 56.287 0.004 0.000 0.928 99 K CB -0.316 32.209 32.500 0.041 0.000 0.713 99 K HN 0.262 nan 8.250 nan 0.000 0.442 100 A N 1.156 124.053 122.820 0.129 0.000 1.933 100 A HA -0.116 4.205 4.320 0.001 0.000 0.218 100 A C 2.092 179.756 177.584 0.134 0.000 1.175 100 A CA 1.211 53.354 52.037 0.176 0.000 0.628 100 A CB -0.540 18.524 19.000 0.107 0.000 0.814 100 A HN 0.322 nan 8.150 nan 0.000 0.444 101 L N -0.436 120.831 121.223 0.073 0.000 2.046 101 L HA -0.205 4.135 4.340 0.001 0.000 0.208 101 L C 2.032 178.925 176.870 0.039 0.000 1.077 101 L CA 1.458 56.329 54.840 0.052 0.000 0.747 101 L CB -0.578 41.500 42.059 0.032 0.000 0.896 101 L HN 0.300 nan 8.230 nan 0.000 0.432 102 D N -0.920 119.477 120.400 -0.004 0.000 2.144 102 D HA -0.193 4.448 4.640 0.001 0.000 0.199 102 D C 2.090 178.353 176.300 -0.061 0.000 0.984 102 D CA 1.382 55.341 54.000 -0.067 0.000 0.834 102 D CB -0.229 40.474 40.800 -0.162 0.000 0.955 102 D HN 0.344 nan 8.370 nan 0.000 0.465 103 Y N 0.794 121.100 120.300 0.010 0.000 2.181 103 Y HA -0.101 4.449 4.550 0.001 0.000 0.288 103 Y C 2.493 178.401 175.900 0.014 0.000 1.146 103 Y CA 0.458 58.562 58.100 0.008 0.000 1.164 103 Y CB -0.156 38.303 38.460 -0.001 0.000 0.982 103 Y HN -0.081 nan 8.280 nan 0.000 0.515 104 I N -0.408 120.269 120.570 0.177 0.000 2.264 104 I HA -0.364 3.807 4.170 0.001 0.000 0.248 104 I C 2.558 178.728 176.117 0.089 0.000 1.111 104 I CA 1.140 62.505 61.300 0.110 0.000 1.382 104 I CB -0.505 37.544 38.000 0.082 0.000 1.060 104 I HN 0.214 nan 8.210 nan 0.000 0.418 105 A N 0.029 122.896 122.820 0.077 0.000 1.972 105 A HA -0.240 4.080 4.320 0.001 0.000 0.219 105 A C 2.250 179.881 177.584 0.077 0.000 1.169 105 A CA 1.436 53.515 52.037 0.070 0.000 0.635 105 A CB -0.485 18.541 19.000 0.044 0.000 0.810 105 A HN 0.484 nan 8.150 nan 0.000 0.446 106 Q N -0.551 119.294 119.800 0.075 0.000 2.079 106 Q HA -0.076 4.265 4.340 0.001 0.000 0.200 106 Q C 2.020 178.060 176.000 0.067 0.000 0.974 106 Q CA 1.401 57.247 55.803 0.071 0.000 0.840 106 Q CB -0.300 28.489 28.738 0.084 0.000 0.898 106 Q HN 0.752 nan 8.270 nan 0.000 0.430 107 I N 0.820 121.443 120.570 0.087 0.000 2.179 107 I HA -0.278 3.892 4.170 0.001 0.000 0.242 107 I C 2.026 178.218 176.117 0.126 0.000 1.088 107 I CA 1.490 62.850 61.300 0.100 0.000 1.357 107 I CB -0.301 37.776 38.000 0.129 0.000 1.051 107 I HN 0.224 nan 8.210 nan 0.000 0.409 108 D N 1.020 121.483 120.400 0.104 0.000 2.117 108 D HA -0.259 4.382 4.640 0.001 0.000 0.197 108 D C 2.228 178.681 176.300 0.255 0.000 0.987 108 D CA 1.375 55.459 54.000 0.140 0.000 0.829 108 D CB 0.025 40.925 40.800 0.167 0.000 0.961 108 D HN 0.125 nan 8.370 nan 0.000 0.460 109 K N 0.025 120.538 120.400 0.188 0.000 2.057 109 K HA -0.142 4.179 4.320 0.001 0.000 0.207 109 K C 2.146 178.824 176.600 0.131 0.000 1.049 109 K CA 1.248 57.646 56.287 0.184 0.000 0.931 109 K CB -0.155 32.412 32.500 0.113 0.000 0.714 109 K HN 0.249 nan 8.250 nan 0.000 0.440 110 I N 0.425 121.001 120.570 0.010 0.000 2.179 110 I HA -0.252 3.918 4.170 0.001 0.000 0.242 110 I C 2.236 178.332 176.117 -0.036 0.000 1.088 110 I CA 1.074 62.248 61.300 -0.211 0.000 1.357 110 I CB -0.356 37.329 38.000 -0.524 0.000 1.051 110 I HN 0.170 nan 8.210 nan 0.000 0.409 111 F N 1.056 120.978 119.950 -0.046 0.000 2.043 111 F HA -0.294 4.234 4.527 0.001 0.000 0.297 111 F C 2.140 177.746 175.800 -0.323 0.000 1.121 111 F CA 1.882 59.730 58.000 -0.253 0.000 1.199 111 F CB -0.580 38.057 39.000 -0.605 0.000 0.968 111 F HN -0.001 nan 8.300 nan 0.000 0.478 112 W N 0.802 122.167 121.300 0.109 0.000 2.425 112 W HA -0.079 4.581 4.660 0.001 0.000 0.277 112 W C 2.372 178.866 176.519 -0.042 0.000 1.231 112 W CA 1.006 58.354 57.345 0.004 0.000 1.248 112 W CB -0.388 29.135 29.460 0.106 0.000 1.117 112 W HN 0.095 nan 8.180 nan 0.000 0.568 113 E N -0.353 119.956 120.200 0.182 0.000 2.077 113 E HA -0.211 4.140 4.350 0.001 0.000 0.193 113 E C 2.163 178.816 176.600 0.089 0.000 0.989 113 E CA 1.979 58.467 56.400 0.147 0.000 0.800 113 E CB -0.570 29.241 29.700 0.185 0.000 0.746 113 E HN 0.271 nan 8.360 nan 0.000 0.452 114 T N -0.728 113.818 114.554 -0.013 0.000 3.072 114 T HA -0.001 4.349 4.350 0.001 0.000 0.266 114 T C 1.589 176.236 174.700 -0.087 0.000 1.127 114 T CA 0.507 62.576 62.100 -0.051 0.000 1.107 114 T CB 0.120 68.816 68.868 -0.287 0.000 0.910 114 T HN -0.108 nan 8.240 nan 0.000 0.513 115 K N 1.289 121.606 120.400 -0.139 0.000 2.262 115 K HA 0.199 4.520 4.320 0.001 0.000 0.200 115 K C 2.213 178.851 176.600 0.063 0.000 1.049 115 K CA 0.407 56.653 56.287 -0.069 0.000 0.979 115 K CB -0.037 32.419 32.500 -0.074 0.000 0.773 115 K HN 0.461 nan 8.250 nan 0.000 0.474 116 K N 0.805 121.261 120.400 0.093 0.000 2.074 116 K HA -0.098 4.223 4.320 0.001 0.000 0.209 116 K C 0.881 177.518 176.600 0.062 0.000 1.048 116 K CA 1.331 57.669 56.287 0.086 0.000 0.926 116 K CB -0.018 32.534 32.500 0.087 0.000 0.713 116 K HN 0.136 nan 8.250 nan 0.000 0.444 117 A N 0.000 122.855 122.820 0.059 0.000 2.254 117 A HA 0.000 4.321 4.320 0.001 0.000 0.244 117 A CA 0.000 52.068 52.037 0.051 0.000 0.836 117 A CB 0.000 19.025 19.000 0.041 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486