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 1knq_1_B DATA FIRST_RESID 3 DATA SEQUENCE TTNHDHHIYV LMGVSGSGKS AVASEVAHQL HAAFLDGDFL HPRRNIEKMA DATA SEQUENCE SGEPLNDDDR KPWLQALNDA AFAMQRTNKV SLIVCSALKK HYRDLLREGN DATA SEQUENCE PNLSFIYLKG DFDVIESRLK ARKGHFFKTQ MLVTQFETLQ EPGADETDVL DATA SEQUENCE VVDIDQPLEG VVASTIEVIK K 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.747 174.700 0.078 0.000 1.109 3 T CA 0.000 62.112 62.100 0.020 0.000 1.349 3 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 4 T N 3.653 118.203 114.554 -0.006 0.000 3.159 4 T HA 0.382 4.732 4.350 -0.000 0.000 0.343 4 T C -1.256 173.236 174.700 -0.347 0.000 1.364 4 T CA -0.810 61.168 62.100 -0.202 0.000 1.102 4 T CB 1.532 70.124 68.868 -0.460 0.000 1.263 4 T HN 0.409 nan 8.240 nan 0.000 0.477 5 N N 1.084 119.603 118.700 -0.302 0.000 2.527 5 N HA 0.194 4.934 4.740 -0.000 0.000 0.236 5 N C 0.491 175.817 175.510 -0.307 0.000 0.999 5 N CA -0.193 52.673 53.050 -0.306 0.000 0.935 5 N CB 0.482 38.750 38.487 -0.365 0.000 1.132 5 N HN 0.619 nan 8.380 nan 0.000 0.511 6 H N 0.802 119.825 119.070 -0.078 0.000 2.545 6 H HA 0.037 4.593 4.556 -0.000 0.000 0.282 6 H C 0.440 175.762 175.328 -0.010 0.000 1.020 6 H CA 0.734 56.765 56.048 -0.027 0.000 1.243 6 H CB 0.592 30.346 29.762 -0.012 0.000 1.377 6 H HN 0.534 nan 8.280 nan 0.000 0.581 7 D N -0.308 120.097 120.400 0.009 0.000 2.347 7 D HA -0.021 4.619 4.640 -0.000 0.000 0.215 7 D C 0.325 176.740 176.300 0.191 0.000 0.976 7 D CA 0.657 54.684 54.000 0.045 0.000 0.884 7 D CB 0.176 40.956 40.800 -0.033 0.000 0.915 7 D HN 0.584 nan 8.370 nan 0.000 0.526 8 H N -1.506 117.581 119.070 0.029 0.000 2.595 8 H HA 0.492 5.048 4.556 -0.000 0.000 0.346 8 H C -0.629 174.722 175.328 0.038 0.000 1.181 8 H CA -0.767 55.293 56.048 0.021 0.000 1.242 8 H CB 1.810 31.554 29.762 -0.030 0.000 1.652 8 H HN -0.089 nan 8.280 nan 0.000 0.548 9 H N -0.073 119.010 119.070 0.020 0.000 2.996 9 H HA 0.417 4.973 4.556 -0.000 0.000 0.368 9 H C -1.508 173.680 175.328 -0.233 0.000 1.185 9 H CA -0.503 55.451 56.048 -0.157 0.000 1.160 9 H CB 1.223 30.838 29.762 -0.245 0.000 1.820 9 H HN 0.400 nan 8.280 nan 0.000 0.547 10 I N 3.916 124.109 120.570 -0.629 0.000 2.465 10 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 10 I C -1.139 174.677 176.117 -0.501 0.000 1.014 10 I CA -0.597 60.469 61.300 -0.389 0.000 1.093 10 I CB 1.431 39.239 38.000 -0.321 0.000 1.267 10 I HN 0.502 nan 8.210 nan 0.000 0.431 11 Y N 4.935 125.214 120.300 -0.034 0.000 2.328 11 Y HA 0.492 5.041 4.550 -0.000 0.000 0.337 11 Y C -0.188 175.667 175.900 -0.076 0.000 0.966 11 Y CA -0.998 57.087 58.100 -0.024 0.000 1.136 11 Y CB 1.751 40.249 38.460 0.063 0.000 1.170 11 Y HN 0.159 nan 8.280 nan 0.000 0.470 12 V N 5.456 125.330 119.914 -0.067 0.000 2.364 12 V HA 0.169 4.289 4.120 -0.000 0.000 0.272 12 V C -0.126 176.055 176.094 0.145 0.000 1.036 12 V CA -0.745 61.529 62.300 -0.045 0.000 0.880 12 V CB 0.823 32.481 31.823 -0.276 0.000 0.991 12 V HN 0.540 nan 8.190 nan 0.000 0.460 13 L N 7.162 128.485 121.223 0.167 0.000 2.325 13 L HA 0.437 4.776 4.340 -0.000 0.000 0.284 13 L C 0.129 177.133 176.870 0.224 0.000 1.089 13 L CA 0.616 55.570 54.840 0.190 0.000 0.836 13 L CB 0.638 42.780 42.059 0.138 0.000 1.184 13 L HN 0.786 nan 8.230 nan 0.000 0.444 14 M N 1.944 121.712 119.600 0.280 0.000 2.821 14 M HA 0.981 5.461 4.480 -0.000 0.000 0.304 14 M C 0.163 176.646 176.300 0.305 0.000 1.233 14 M CA -0.503 54.958 55.300 0.268 0.000 0.851 14 M CB 2.564 35.310 32.600 0.243 0.000 1.723 14 M HN 0.454 nan 8.290 nan 0.000 0.493 15 G N 0.074 109.026 108.800 0.254 0.000 2.347 15 G HA2 0.289 4.249 3.960 -0.000 0.000 0.477 15 G HA3 0.289 4.249 3.960 -0.000 0.000 0.477 15 G C -1.027 174.014 174.900 0.236 0.000 1.349 15 G CA -0.580 44.717 45.100 0.329 0.000 1.000 15 G HN 1.596 nan 8.290 nan 0.000 0.605 16 V N -1.343 118.715 119.914 0.240 0.000 3.051 16 V HA 0.802 4.922 4.120 -0.000 0.000 0.306 16 V C 1.197 177.386 176.094 0.158 0.000 1.083 16 V CA 0.633 63.053 62.300 0.201 0.000 1.104 16 V CB 0.746 32.709 31.823 0.235 0.000 1.027 16 V HN 2.597 nan 8.190 nan 0.000 0.483 17 S N 1.656 117.441 115.700 0.141 0.000 2.546 17 S HA 0.484 4.954 4.470 -0.000 0.000 0.290 17 S C 1.377 176.027 174.600 0.084 0.000 1.290 17 S CA 0.312 58.579 58.200 0.111 0.000 1.069 17 S CB -0.388 62.874 63.200 0.102 0.000 0.846 17 S HN 2.703 nan 8.310 nan 0.000 0.495 18 G N 1.124 109.964 108.800 0.066 0.000 2.195 18 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.224 18 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.224 18 G C 1.136 176.045 174.900 0.016 0.000 0.990 18 G CA 0.965 46.087 45.100 0.035 0.000 0.639 18 G HN 1.855 nan 8.290 nan 0.000 0.514 19 S N 0.268 115.993 115.700 0.042 0.000 2.607 19 S HA 0.406 4.876 4.470 -0.000 0.000 0.224 19 S C 2.068 176.683 174.600 0.025 0.000 0.969 19 S CA 1.336 59.557 58.200 0.035 0.000 0.927 19 S CB 0.148 63.396 63.200 0.080 0.000 0.772 19 S HN 2.371 nan 8.310 nan 0.000 0.533 20 G N 1.619 110.435 108.800 0.028 0.000 2.132 20 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.228 20 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.228 20 G C 0.655 175.568 174.900 0.022 0.000 1.000 20 G CA 0.344 45.453 45.100 0.015 0.000 0.693 20 G HN 0.511 nan 8.290 nan 0.000 0.515 21 K N 0.018 120.449 120.400 0.051 0.000 2.032 21 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 21 K C 3.104 179.729 176.600 0.041 0.000 1.048 21 K CA 1.962 58.287 56.287 0.062 0.000 0.927 21 K CB -0.373 32.193 32.500 0.110 0.000 0.712 21 K HN 0.628 nan 8.250 nan 0.000 0.441 22 S N 1.398 117.136 115.700 0.063 0.000 2.368 22 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 22 S C 2.224 176.814 174.600 -0.018 0.000 1.029 22 S CA 1.423 59.678 58.200 0.091 0.000 0.988 22 S CB -0.412 62.866 63.200 0.130 0.000 0.838 22 S HN 0.304 nan 8.310 nan 0.000 0.462 23 A N 0.714 123.524 122.820 -0.015 0.000 1.902 23 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 23 A C 2.425 179.950 177.584 -0.099 0.000 1.181 23 A CA 1.839 53.849 52.037 -0.046 0.000 0.623 23 A CB -0.828 18.156 19.000 -0.027 0.000 0.818 23 A HN 0.440 nan 8.150 nan 0.000 0.443 24 V N -0.256 119.603 119.914 -0.091 0.000 2.270 24 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 24 V C 3.071 179.050 176.094 -0.192 0.000 1.043 24 V CA 1.909 64.144 62.300 -0.109 0.000 1.014 24 V CB -1.293 30.491 31.823 -0.065 0.000 0.645 24 V HN 0.612 nan 8.190 nan 0.000 0.447 25 A N -0.792 121.869 122.820 -0.264 0.000 1.877 25 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 25 A C 2.539 179.630 177.584 -0.822 0.000 1.186 25 A CA 2.312 54.068 52.037 -0.469 0.000 0.620 25 A CB -0.905 17.828 19.000 -0.446 0.000 0.822 25 A HN 0.448 nan 8.150 nan 0.000 0.443 26 S N -0.816 114.314 115.700 -0.950 0.000 2.359 26 S HA -0.236 4.234 4.470 -0.000 0.000 0.223 26 S C 2.123 176.540 174.600 -0.306 0.000 1.039 26 S CA 2.013 59.791 58.200 -0.703 0.000 1.042 26 S CB -0.323 62.704 63.200 -0.288 0.000 0.915 26 S HN 0.658 nan 8.310 nan 0.000 0.439 27 E N 0.589 120.657 120.200 -0.219 0.000 2.047 27 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 27 E C 1.938 178.481 176.600 -0.095 0.000 0.987 27 E CA 1.369 57.697 56.400 -0.120 0.000 0.799 27 E CB -0.559 29.080 29.700 -0.102 0.000 0.752 27 E HN 0.320 nan 8.360 nan 0.000 0.449 28 V N 0.936 120.766 119.914 -0.140 0.000 2.255 28 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 28 V C 2.402 178.434 176.094 -0.103 0.000 1.051 28 V CA 2.057 64.286 62.300 -0.118 0.000 1.018 28 V CB -1.079 30.663 31.823 -0.135 0.000 0.641 28 V HN 0.463 nan 8.190 nan 0.000 0.445 29 A N -1.184 121.560 122.820 -0.128 0.000 1.933 29 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 29 A C 2.254 179.800 177.584 -0.064 0.000 1.175 29 A CA 2.021 54.021 52.037 -0.062 0.000 0.628 29 A CB -0.896 18.091 19.000 -0.023 0.000 0.814 29 A HN 0.721 nan 8.150 nan 0.000 0.444 30 H N -0.381 118.599 119.070 -0.150 0.000 2.353 30 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 30 H C 2.090 177.238 175.328 -0.301 0.000 1.090 30 H CA 2.010 57.944 56.048 -0.191 0.000 1.327 30 H CB -0.022 29.656 29.762 -0.140 0.000 1.383 30 H HN 0.633 nan 8.280 nan 0.000 0.508 31 Q N 0.022 119.743 119.800 -0.133 0.000 2.119 31 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 31 Q C 2.326 178.221 176.000 -0.175 0.000 0.972 31 Q CA 1.021 56.733 55.803 -0.152 0.000 0.847 31 Q CB 0.221 28.930 28.738 -0.048 0.000 0.903 31 Q HN 0.463 nan 8.270 nan 0.000 0.433 32 L N -0.733 120.417 121.223 -0.122 0.000 2.592 32 L HA 0.089 4.429 4.340 -0.000 0.000 0.227 32 L C -0.411 176.504 176.870 0.075 0.000 1.127 32 L CA -0.050 54.786 54.840 -0.006 0.000 0.884 32 L CB -0.187 41.866 42.059 -0.011 0.000 1.065 32 L HN 0.332 nan 8.230 nan 0.000 0.457 33 H N -0.991 118.027 119.070 -0.087 0.000 2.770 33 H HA -0.138 4.418 4.556 -0.000 0.000 0.309 33 H C 0.407 175.714 175.328 -0.036 0.000 1.206 33 H CA 0.371 56.369 56.048 -0.083 0.000 1.147 33 H CB -1.376 28.336 29.762 -0.085 0.000 1.422 33 H HN 0.487 nan 8.280 nan 0.000 0.420 34 A N 0.174 123.018 122.820 0.040 0.000 2.282 34 A HA 0.851 5.171 4.320 -0.000 0.000 0.319 34 A C 0.660 178.293 177.584 0.080 0.000 1.121 34 A CA -0.141 51.931 52.037 0.058 0.000 0.836 34 A CB 0.863 19.902 19.000 0.065 0.000 1.146 34 A HN 0.691 nan 8.150 nan 0.000 0.494 35 A N 0.235 123.102 122.820 0.078 0.000 2.407 35 A HA 0.564 4.884 4.320 -0.000 0.000 0.248 35 A C -0.653 177.050 177.584 0.198 0.000 1.082 35 A CA 0.110 52.206 52.037 0.099 0.000 0.785 35 A CB -0.077 18.947 19.000 0.040 0.000 1.020 35 A HN 1.545 nan 8.150 nan 0.000 0.489 36 F N 1.719 121.684 119.950 0.024 0.000 2.574 36 F HA 0.634 5.161 4.527 -0.000 0.000 0.313 36 F C -1.408 174.413 175.800 0.035 0.000 1.130 36 F CA -1.450 56.567 58.000 0.029 0.000 0.936 36 F CB 1.598 40.621 39.000 0.038 0.000 1.219 36 F HN 0.551 nan 8.300 nan 0.000 0.445 37 L N 6.021 126.957 121.223 -0.479 0.000 2.439 37 L HA 0.434 4.774 4.340 -0.000 0.000 0.270 37 L C -1.446 175.014 176.870 -0.683 0.000 0.972 37 L CA -0.542 53.940 54.840 -0.597 0.000 0.836 37 L CB 1.355 43.289 42.059 -0.208 0.000 1.255 37 L HN 0.620 nan 8.230 nan 0.000 0.404 38 D N 3.285 123.193 120.400 -0.820 0.000 2.352 38 D HA 0.198 4.838 4.640 -0.000 0.000 0.245 38 D C 1.133 177.196 176.300 -0.396 0.000 1.224 38 D CA 0.386 54.032 54.000 -0.590 0.000 0.879 38 D CB 2.018 42.223 40.800 -0.992 0.000 1.057 38 D HN 0.767 nan 8.370 nan 0.000 0.491 39 G N 3.623 112.347 108.800 -0.127 0.000 2.462 39 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 39 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 39 G C 1.270 176.318 174.900 0.245 0.000 1.121 39 G CA 0.671 45.805 45.100 0.057 0.000 0.758 39 G HN 0.558 nan 8.290 nan 0.000 0.559 40 D N 0.069 120.502 120.400 0.054 0.000 2.228 40 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 40 D C 1.934 178.369 176.300 0.225 0.000 0.988 40 D CA 0.716 54.777 54.000 0.101 0.000 0.864 40 D CB -0.364 40.417 40.800 -0.031 0.000 0.928 40 D HN 0.504 nan 8.370 nan 0.000 0.469 41 F N -0.540 119.486 119.950 0.127 0.000 2.710 41 F HA 0.106 4.633 4.527 0.000 0.000 0.298 41 F C 1.555 177.411 175.800 0.093 0.000 1.137 41 F CA -0.188 57.860 58.000 0.079 0.000 1.444 41 F CB 0.247 39.260 39.000 0.022 0.000 1.111 41 F HN -0.027 nan 8.300 nan 0.000 0.580 42 L N -0.820 120.581 121.223 0.297 0.000 2.628 42 L HA 0.109 4.449 4.340 -0.000 0.000 0.229 42 L C -0.033 176.998 176.870 0.269 0.000 1.137 42 L CA -0.041 54.948 54.840 0.248 0.000 0.909 42 L CB -1.052 41.125 42.059 0.196 0.000 1.137 42 L HN 0.088 nan 8.230 nan 0.000 0.470 43 H N 1.555 120.718 119.070 0.155 0.000 2.964 43 H HA 0.056 4.612 4.556 -0.000 0.000 0.328 43 H C -1.954 173.389 175.328 0.024 0.000 1.030 43 H CA -1.006 55.006 56.048 -0.060 0.000 1.445 43 H CB 0.418 30.008 29.762 -0.286 0.000 1.449 43 H HN -0.016 nan 8.280 nan 0.000 0.581 44 P HA -0.012 nan 4.420 nan 0.000 0.269 44 P C 0.719 178.061 177.300 0.071 0.000 1.215 44 P CA -0.344 62.822 63.100 0.110 0.000 0.780 44 P CB 0.862 32.622 31.700 0.101 0.000 0.898 45 R N 1.886 122.415 120.500 0.048 0.000 2.136 45 R HA -0.242 4.098 4.340 -0.000 0.000 0.242 45 R C 2.029 178.332 176.300 0.005 0.000 1.131 45 R CA 2.046 58.160 56.100 0.023 0.000 0.937 45 R CB -0.660 29.651 30.300 0.018 0.000 0.863 45 R HN 0.512 nan 8.270 nan 0.000 0.435 46 R N 0.267 120.772 120.500 0.009 0.000 2.113 46 R HA -0.154 4.186 4.340 -0.000 0.000 0.244 46 R C 2.166 178.449 176.300 -0.028 0.000 1.142 46 R CA 2.015 58.113 56.100 -0.003 0.000 0.953 46 R CB -0.419 29.885 30.300 0.008 0.000 0.860 46 R HN 0.485 nan 8.270 nan 0.000 0.438 47 N N 0.061 118.741 118.700 -0.033 0.000 2.084 47 N HA -0.141 4.599 4.740 -0.000 0.000 0.190 47 N C 1.889 177.286 175.510 -0.188 0.000 1.030 47 N CA 1.267 54.246 53.050 -0.118 0.000 0.849 47 N CB -0.151 38.268 38.487 -0.113 0.000 1.012 47 N HN 0.155 nan 8.380 nan 0.000 0.423 48 I N 1.715 122.206 120.570 -0.131 0.000 2.127 48 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 48 I C 2.277 178.341 176.117 -0.090 0.000 1.075 48 I CA 1.119 62.348 61.300 -0.119 0.000 1.334 48 I CB -0.340 37.635 38.000 -0.041 0.000 1.040 48 I HN 0.095 nan 8.210 nan 0.000 0.405 49 E N 1.040 121.205 120.200 -0.058 0.000 2.070 49 E HA -0.297 4.053 4.350 -0.000 0.000 0.197 49 E C 2.088 178.657 176.600 -0.053 0.000 1.004 49 E CA 1.495 57.869 56.400 -0.043 0.000 0.805 49 E CB -0.365 29.319 29.700 -0.028 0.000 0.744 49 E HN 0.470 nan 8.360 nan 0.000 0.451 50 K N 0.207 120.567 120.400 -0.067 0.000 2.057 50 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 50 K C 2.285 178.838 176.600 -0.079 0.000 1.050 50 K CA 1.190 57.438 56.287 -0.066 0.000 0.935 50 K CB -0.025 32.435 32.500 -0.067 0.000 0.715 50 K HN 0.041 nan 8.250 nan 0.000 0.439 51 M N -0.072 119.454 119.600 -0.122 0.000 2.175 51 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 51 M C 2.327 178.586 176.300 -0.067 0.000 1.063 51 M CA 1.579 56.806 55.300 -0.122 0.000 1.119 51 M CB -0.231 32.246 32.600 -0.206 0.000 1.377 51 M HN 0.212 nan 8.290 nan 0.000 0.415 52 A N 0.485 123.271 122.820 -0.057 0.000 1.969 52 A HA -0.103 4.216 4.320 -0.000 0.000 0.218 52 A C 2.242 179.813 177.584 -0.022 0.000 1.169 52 A CA 1.769 53.788 52.037 -0.028 0.000 0.635 52 A CB -0.779 18.207 19.000 -0.023 0.000 0.810 52 A HN 0.569 nan 8.150 nan 0.000 0.445 53 S N -1.697 113.987 115.700 -0.027 0.000 2.607 53 S HA 0.349 4.819 4.470 -0.000 0.000 0.224 53 S C 1.422 176.010 174.600 -0.020 0.000 0.969 53 S CA 1.091 59.278 58.200 -0.022 0.000 0.927 53 S CB -0.430 62.757 63.200 -0.022 0.000 0.772 53 S HN 1.887 nan 8.310 nan 0.000 0.533 54 G N 0.982 109.770 108.800 -0.019 0.000 2.195 54 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 54 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 54 G C -0.267 174.627 174.900 -0.010 0.000 0.984 54 G CA 0.044 45.137 45.100 -0.011 0.000 0.633 54 G HN 0.661 nan 8.290 nan 0.000 0.525 55 E N 2.658 122.847 120.200 -0.018 0.000 2.257 55 E HA 0.339 4.689 4.350 -0.000 0.000 0.278 55 E C -2.269 174.320 176.600 -0.018 0.000 1.049 55 E CA -1.552 54.840 56.400 -0.013 0.000 0.876 55 E CB 1.162 30.853 29.700 -0.015 0.000 1.035 55 E HN 0.332 nan 8.360 nan 0.000 0.419 56 P HA 0.041 nan 4.420 nan 0.000 0.271 56 P C -0.065 177.235 177.300 -0.000 0.000 1.216 56 P CA 0.010 63.113 63.100 0.004 0.000 0.776 56 P CB 0.856 32.575 31.700 0.031 0.000 0.881 57 L N 2.542 123.759 121.223 -0.010 0.000 2.453 57 L HA 0.206 4.546 4.340 -0.000 0.000 0.261 57 L C 1.272 178.173 176.870 0.052 0.000 1.179 57 L CA -0.359 54.479 54.840 -0.004 0.000 0.813 57 L CB -0.036 41.996 42.059 -0.044 0.000 1.110 57 L HN 0.527 nan 8.230 nan 0.000 0.466 58 N N -1.610 117.126 118.700 0.060 0.000 2.525 58 N HA 0.208 4.948 4.740 -0.000 0.000 0.288 58 N C -0.005 175.584 175.510 0.130 0.000 1.242 58 N CA -0.760 52.347 53.050 0.095 0.000 0.905 58 N CB 0.608 39.136 38.487 0.069 0.000 1.258 58 N HN 0.350 nan 8.380 nan 0.000 0.551 59 D N -0.523 119.983 120.400 0.177 0.000 2.116 59 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 59 D C 0.912 177.288 176.300 0.127 0.000 0.998 59 D CA 1.566 55.703 54.000 0.228 0.000 0.836 59 D CB -0.363 40.581 40.800 0.239 0.000 0.951 59 D HN 0.813 nan 8.370 nan 0.000 0.449 60 D N 0.197 120.654 120.400 0.095 0.000 2.144 60 D HA -0.134 4.506 4.640 -0.000 0.000 0.199 60 D C 1.350 177.688 176.300 0.063 0.000 0.984 60 D CA 0.997 55.039 54.000 0.070 0.000 0.834 60 D CB 0.088 40.921 40.800 0.055 0.000 0.955 60 D HN -0.000 nan 8.370 nan 0.000 0.465 61 D N -0.151 120.286 120.400 0.062 0.000 2.117 61 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 61 D C 2.077 178.435 176.300 0.096 0.000 0.987 61 D CA 0.790 54.826 54.000 0.059 0.000 0.829 61 D CB -0.144 40.675 40.800 0.032 0.000 0.961 61 D HN 0.346 nan 8.370 nan 0.000 0.460 62 R N 0.618 121.171 120.500 0.089 0.000 2.193 62 R HA 0.029 4.369 4.340 -0.000 0.000 0.213 62 R C 2.170 178.533 176.300 0.105 0.000 1.055 62 R CA 0.243 56.434 56.100 0.151 0.000 0.995 62 R CB 0.084 30.354 30.300 -0.050 0.000 0.893 62 R HN 0.113 nan 8.270 nan 0.000 0.459 63 K N 1.074 121.502 120.400 0.047 0.000 2.020 63 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 63 K C -0.853 175.769 176.600 0.036 0.000 1.050 63 K CA 1.641 57.944 56.287 0.026 0.000 0.929 63 K CB -0.597 31.927 32.500 0.040 0.000 0.714 63 K HN 0.059 nan 8.250 nan 0.000 0.443 64 P HA -0.150 nan 4.420 nan 0.000 0.218 64 P C 0.705 178.069 177.300 0.106 0.000 1.149 64 P CA 0.859 64.003 63.100 0.074 0.000 0.817 64 P CB -0.144 31.609 31.700 0.089 0.000 0.785 65 W N 0.934 122.190 121.300 -0.073 0.000 2.354 65 W HA -0.125 4.534 4.660 -0.001 0.000 0.315 65 W C 1.889 178.321 176.519 -0.144 0.000 1.206 65 W CA 1.323 58.583 57.345 -0.142 0.000 1.290 65 W CB -1.239 28.079 29.460 -0.237 0.000 1.152 65 W HN -0.234 nan 8.180 nan 0.000 0.489 66 L N 0.579 121.618 121.223 -0.308 0.000 2.083 66 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 66 L C 2.634 179.349 176.870 -0.258 0.000 1.083 66 L CA 1.858 56.420 54.840 -0.463 0.000 0.752 66 L CB -1.088 40.773 42.059 -0.329 0.000 0.899 66 L HN 0.096 nan 8.230 nan 0.000 0.433 67 Q N 0.310 120.030 119.800 -0.134 0.000 2.079 67 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 67 Q C 2.212 178.160 176.000 -0.086 0.000 0.974 67 Q CA 1.981 57.732 55.803 -0.085 0.000 0.840 67 Q CB -0.241 28.474 28.738 -0.039 0.000 0.898 67 Q HN 0.426 nan 8.270 nan 0.000 0.430 68 A N -0.019 122.753 122.820 -0.079 0.000 1.933 68 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 68 A C 2.087 179.611 177.584 -0.100 0.000 1.175 68 A CA 1.305 53.310 52.037 -0.053 0.000 0.628 68 A CB -0.650 18.352 19.000 0.003 0.000 0.814 68 A HN 0.452 nan 8.150 nan 0.000 0.444 69 L N -0.227 120.867 121.223 -0.215 0.000 2.109 69 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 69 L C 2.602 179.377 176.870 -0.158 0.000 1.086 69 L CA 1.186 55.880 54.840 -0.242 0.000 0.760 69 L CB -0.550 41.238 42.059 -0.453 0.000 0.910 69 L HN 0.540 nan 8.230 nan 0.000 0.437 70 N N 0.442 119.056 118.700 -0.144 0.000 2.069 70 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 70 N C 1.323 176.817 175.510 -0.025 0.000 1.031 70 N CA 1.938 54.935 53.050 -0.088 0.000 0.852 70 N CB -0.010 38.425 38.487 -0.085 0.000 1.018 70 N HN 0.280 nan 8.380 nan 0.000 0.423 71 D N 0.510 120.902 120.400 -0.014 0.000 2.123 71 D HA -0.014 4.626 4.640 -0.000 0.000 0.200 71 D C 1.859 178.220 176.300 0.101 0.000 0.976 71 D CA 1.089 55.127 54.000 0.063 0.000 0.831 71 D CB -0.452 40.369 40.800 0.035 0.000 0.974 71 D HN 0.395 nan 8.370 nan 0.000 0.469 72 A N 1.199 124.030 122.820 0.019 0.000 1.902 72 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 72 A C 2.325 179.900 177.584 -0.015 0.000 1.181 72 A CA 2.198 54.234 52.037 -0.003 0.000 0.623 72 A CB -0.761 18.218 19.000 -0.034 0.000 0.818 72 A HN 0.224 nan 8.150 nan 0.000 0.443 73 A N -0.779 122.026 122.820 -0.026 0.000 1.883 73 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 73 A C 2.062 179.642 177.584 -0.007 0.000 1.186 73 A CA 1.826 53.836 52.037 -0.045 0.000 0.624 73 A CB -0.868 18.084 19.000 -0.081 0.000 0.822 73 A HN 0.829 nan 8.150 nan 0.000 0.444 74 F N 1.205 121.100 119.950 -0.092 0.000 2.091 74 F HA -0.151 4.376 4.527 0.000 0.000 0.299 74 F C 2.458 178.226 175.800 -0.054 0.000 1.103 74 F CA 1.358 59.311 58.000 -0.078 0.000 1.228 74 F CB -0.653 38.304 39.000 -0.071 0.000 0.984 74 F HN 0.249 nan 8.300 nan 0.000 0.477 75 A N 0.567 123.236 122.820 -0.253 0.000 1.902 75 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 75 A C 2.308 179.738 177.584 -0.256 0.000 1.181 75 A CA 1.998 53.834 52.037 -0.334 0.000 0.623 75 A CB -0.819 18.118 19.000 -0.105 0.000 0.818 75 A HN 0.535 nan 8.150 nan 0.000 0.443 76 M N -0.418 119.089 119.600 -0.154 0.000 2.086 76 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 76 M C 2.291 178.524 176.300 -0.111 0.000 1.067 76 M CA 1.933 57.168 55.300 -0.107 0.000 1.116 76 M CB -0.426 32.133 32.600 -0.068 0.000 1.348 76 M HN 0.646 nan 8.290 nan 0.000 0.407 77 Q N 0.284 120.012 119.800 -0.119 0.000 2.500 77 Q HA -0.055 4.285 4.340 -0.000 0.000 0.213 77 Q C 1.514 177.527 176.000 0.021 0.000 0.974 77 Q CA 1.161 56.937 55.803 -0.045 0.000 0.918 77 Q CB -0.507 28.196 28.738 -0.058 0.000 0.980 77 Q HN 0.393 nan 8.270 nan 0.000 0.505 78 R N 0.201 120.608 120.500 -0.154 0.000 2.092 78 R HA -0.048 4.292 4.340 -0.000 0.000 0.231 78 R C 1.236 177.565 176.300 0.049 0.000 1.119 78 R CA 1.837 57.854 56.100 -0.139 0.000 0.970 78 R CB -0.033 30.088 30.300 -0.299 0.000 0.864 78 R HN 0.639 nan 8.270 nan 0.000 0.440 79 T N -3.417 111.147 114.554 0.016 0.000 3.058 79 T HA 0.211 4.560 4.350 -0.000 0.000 0.278 79 T C 0.195 174.825 174.700 -0.117 0.000 0.974 79 T CA -0.555 61.557 62.100 0.021 0.000 0.893 79 T CB 0.235 69.090 68.868 -0.022 0.000 1.138 79 T HN -0.059 nan 8.240 nan 0.000 0.529 80 N N 1.488 120.048 118.700 -0.233 0.000 2.372 80 N HA 0.351 5.091 4.740 -0.000 0.000 0.285 80 N C 0.263 175.385 175.510 -0.646 0.000 1.008 80 N CA -0.512 52.349 53.050 -0.316 0.000 0.880 80 N CB 2.555 40.961 38.487 -0.135 0.000 1.239 80 N HN 0.121 nan 8.380 nan 0.000 0.484 81 K N 0.270 120.303 120.400 -0.612 0.000 2.148 81 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 81 K C 0.231 176.763 176.600 -0.113 0.000 1.050 81 K CA 0.920 56.928 56.287 -0.465 0.000 0.942 81 K CB 0.315 32.716 32.500 -0.164 0.000 0.724 81 K HN 0.273 nan 8.250 nan 0.000 0.446 82 V N 0.721 120.604 119.914 -0.052 0.000 2.577 82 V HA 0.239 4.359 4.120 -0.000 0.000 0.303 82 V C -0.890 175.248 176.094 0.073 0.000 1.042 82 V CA -0.807 61.545 62.300 0.087 0.000 0.872 82 V CB 1.979 33.888 31.823 0.144 0.000 0.998 82 V HN -0.053 nan 8.190 nan 0.000 0.423 83 S N 5.187 120.952 115.700 0.109 0.000 2.538 83 S HA 0.759 5.229 4.470 -0.000 0.000 0.288 83 S C -0.898 173.803 174.600 0.167 0.000 1.108 83 S CA -0.609 57.648 58.200 0.095 0.000 0.971 83 S CB 1.573 64.782 63.200 0.016 0.000 1.041 83 S HN 0.526 nan 8.310 nan 0.000 0.483 84 L N 3.606 124.947 121.223 0.197 0.000 2.341 84 L HA 0.639 4.979 4.340 -0.000 0.000 0.278 84 L C -1.003 176.027 176.870 0.265 0.000 1.005 84 L CA -0.588 54.392 54.840 0.233 0.000 0.818 84 L CB 1.325 43.504 42.059 0.200 0.000 1.259 84 L HN 0.521 nan 8.230 nan 0.000 0.418 85 I N 2.967 123.639 120.570 0.170 0.000 2.465 85 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 85 I C -0.339 175.865 176.117 0.145 0.000 1.014 85 I CA -0.877 60.493 61.300 0.115 0.000 1.093 85 I CB 2.742 40.735 38.000 -0.011 0.000 1.267 85 I HN 0.188 nan 8.210 nan 0.000 0.431 86 V N 5.251 125.268 119.914 0.172 0.000 2.406 86 V HA 0.262 4.382 4.120 -0.000 0.000 0.272 86 V C -0.377 175.790 176.094 0.122 0.000 1.043 86 V CA -0.173 62.227 62.300 0.168 0.000 0.915 86 V CB 1.142 33.087 31.823 0.202 0.000 0.988 86 V HN 0.857 nan 8.190 nan 0.000 0.466 87 C N 4.784 124.172 119.300 0.148 0.000 2.705 87 C HA 0.360 4.820 4.460 -0.000 0.000 0.369 87 C C 1.663 176.794 174.990 0.234 0.000 1.069 87 C CA 0.016 59.130 59.018 0.160 0.000 1.260 87 C CB 0.997 28.706 27.740 -0.053 0.000 1.764 87 C HN 1.053 nan 8.230 nan 0.000 0.469 88 S N 4.186 120.085 115.700 0.331 0.000 2.380 88 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 88 S C 1.480 176.224 174.600 0.239 0.000 1.043 88 S CA 1.579 59.951 58.200 0.286 0.000 1.038 88 S CB -0.591 62.796 63.200 0.312 0.000 0.872 88 S HN 2.669 nan 8.310 nan 0.000 0.456 89 A N 0.702 123.686 122.820 0.273 0.000 2.560 89 A HA -0.159 4.161 4.320 -0.000 0.000 0.299 89 A C 1.057 178.715 177.584 0.124 0.000 1.484 89 A CA 1.066 53.235 52.037 0.221 0.000 0.749 89 A CB -2.401 16.704 19.000 0.176 0.000 1.072 89 A HN 0.634 nan 8.150 nan 0.000 0.426 90 L N -1.408 119.943 121.223 0.213 0.000 2.141 90 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 90 L C 1.495 178.261 176.870 -0.173 0.000 1.094 90 L CA 1.436 56.287 54.840 0.018 0.000 0.763 90 L CB -0.264 41.851 42.059 0.094 0.000 0.908 90 L HN 0.554 nan 8.230 nan 0.000 0.437 91 K N -0.072 120.120 120.400 -0.346 0.000 2.118 91 K HA 0.122 4.442 4.320 -0.000 0.000 0.254 91 K C 0.653 177.014 176.600 -0.400 0.000 0.961 91 K CA -0.406 55.553 56.287 -0.548 0.000 0.876 91 K CB 2.137 34.009 32.500 -1.046 0.000 1.077 91 K HN -0.178 nan 8.250 nan 0.000 0.440 92 K N 1.069 121.281 120.400 -0.314 0.000 2.063 92 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 92 K C 2.097 178.597 176.600 -0.166 0.000 1.048 92 K CA 2.171 58.318 56.287 -0.234 0.000 0.928 92 K CB -0.165 32.226 32.500 -0.182 0.000 0.713 92 K HN 0.790 nan 8.250 nan 0.000 0.442 93 H N -1.130 117.847 119.070 -0.155 0.000 2.547 93 H HA -0.010 4.546 4.556 -0.000 0.000 0.272 93 H C 1.538 176.931 175.328 0.108 0.000 0.989 93 H CA 1.079 57.108 56.048 -0.031 0.000 1.214 93 H CB -0.476 29.281 29.762 -0.009 0.000 1.389 93 H HN 0.234 nan 8.280 nan 0.000 0.577 94 Y N 1.005 121.280 120.300 -0.043 0.000 2.163 94 Y HA -0.109 4.441 4.550 0.001 0.000 0.288 94 Y C 2.590 178.467 175.900 -0.040 0.000 1.136 94 Y CA 0.969 59.048 58.100 -0.034 0.000 1.147 94 Y CB -0.610 37.840 38.460 -0.018 0.000 0.987 94 Y HN 0.389 nan 8.280 nan 0.000 0.509 95 R N 0.006 120.545 120.500 0.064 0.000 2.081 95 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 95 R C 1.693 178.064 176.300 0.118 0.000 1.131 95 R CA 1.484 57.578 56.100 -0.009 0.000 0.960 95 R CB -0.366 29.616 30.300 -0.530 0.000 0.856 95 R HN 0.297 nan 8.270 nan 0.000 0.436 96 D N 0.966 121.390 120.400 0.040 0.000 2.117 96 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 96 D C 2.006 178.341 176.300 0.058 0.000 0.987 96 D CA 1.000 55.029 54.000 0.049 0.000 0.829 96 D CB -0.155 40.654 40.800 0.015 0.000 0.961 96 D HN 0.171 nan 8.370 nan 0.000 0.460 97 L N 0.232 121.492 121.223 0.062 0.000 2.083 97 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 97 L C 2.484 179.360 176.870 0.010 0.000 1.083 97 L CA 0.656 55.514 54.840 0.030 0.000 0.752 97 L CB -0.282 41.793 42.059 0.027 0.000 0.899 97 L HN 0.062 nan 8.230 nan 0.000 0.433 98 L N -0.899 120.352 121.223 0.047 0.000 2.156 98 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 98 L C 2.643 179.521 176.870 0.013 0.000 1.095 98 L CA 0.974 55.826 54.840 0.021 0.000 0.770 98 L CB -0.391 41.726 42.059 0.097 0.000 0.914 98 L HN 0.181 nan 8.230 nan 0.000 0.439 99 R N 0.200 120.745 120.500 0.076 0.000 2.189 99 R HA -0.022 4.317 4.340 -0.000 0.000 0.218 99 R C 0.211 176.512 176.300 0.002 0.000 1.074 99 R CA 0.183 56.309 56.100 0.044 0.000 0.991 99 R CB -0.140 30.219 30.300 0.099 0.000 0.883 99 R HN 0.433 nan 8.270 nan 0.000 0.457 100 E N 0.677 120.875 120.200 -0.004 0.000 2.493 100 E HA 0.002 4.351 4.350 -0.000 0.000 0.255 100 E C 0.746 177.317 176.600 -0.047 0.000 0.999 100 E CA 0.517 56.903 56.400 -0.023 0.000 0.934 100 E CB 0.339 30.023 29.700 -0.027 0.000 0.940 100 E HN 0.428 nan 8.360 nan 0.000 0.473 101 G N 4.165 112.937 108.800 -0.046 0.000 2.189 101 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 101 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 101 G C 0.109 174.977 174.900 -0.053 0.000 0.975 101 G CA -0.016 45.044 45.100 -0.067 0.000 0.644 101 G HN 0.568 nan 8.290 nan 0.000 0.537 102 N N 0.526 119.198 118.700 -0.046 0.000 2.886 102 N HA 0.300 5.040 4.740 -0.000 0.000 0.285 102 N C -1.660 173.804 175.510 -0.076 0.000 1.706 102 N CA -0.899 52.111 53.050 -0.066 0.000 0.904 102 N CB 1.563 39.997 38.487 -0.089 0.000 1.224 102 N HN 0.227 nan 8.380 nan 0.000 0.488 103 P HA -0.053 nan 4.420 nan 0.000 0.230 103 P C 0.288 177.564 177.300 -0.040 0.000 1.158 103 P CA 0.894 63.994 63.100 -0.001 0.000 0.769 103 P CB 0.256 32.002 31.700 0.077 0.000 0.807 104 N N 0.062 118.682 118.700 -0.132 0.000 2.327 104 N HA 0.079 4.819 4.740 -0.000 0.000 0.231 104 N C -0.013 175.077 175.510 -0.700 0.000 1.130 104 N CA -0.342 52.549 53.050 -0.265 0.000 0.845 104 N CB -0.564 37.820 38.487 -0.172 0.000 1.073 104 N HN 0.242 nan 8.380 nan 0.000 0.496 105 L N 0.273 121.191 121.223 -0.508 0.000 2.346 105 L HA 0.650 4.990 4.340 -0.000 0.000 0.276 105 L C -0.565 176.030 176.870 -0.458 0.000 1.006 105 L CA -0.407 54.079 54.840 -0.589 0.000 0.817 105 L CB 1.666 43.482 42.059 -0.405 0.000 1.272 105 L HN 0.227 nan 8.230 nan 0.000 0.421 106 S N 2.417 117.837 115.700 -0.467 0.000 2.732 106 S HA 0.715 5.185 4.470 -0.000 0.000 0.293 106 S C -1.027 173.387 174.600 -0.309 0.000 1.159 106 S CA -0.726 57.375 58.200 -0.166 0.000 0.847 106 S CB 1.535 64.841 63.200 0.177 0.000 1.169 106 S HN 0.410 nan 8.310 nan 0.000 0.501 107 F N 0.010 120.046 119.950 0.142 0.000 2.522 107 F HA 0.658 5.185 4.527 0.001 0.000 0.324 107 F C -0.182 175.742 175.800 0.207 0.000 1.077 107 F CA -1.015 57.077 58.000 0.153 0.000 0.944 107 F CB 1.651 40.708 39.000 0.094 0.000 1.175 107 F HN 0.437 nan 8.300 nan 0.000 0.468 108 I N 3.025 123.819 120.570 0.373 0.000 2.411 108 I HA 0.157 4.326 4.170 -0.000 0.000 0.284 108 I C -1.455 174.853 176.117 0.318 0.000 1.012 108 I CA -0.920 60.549 61.300 0.280 0.000 1.119 108 I CB 1.388 39.491 38.000 0.173 0.000 1.261 108 I HN 0.469 nan 8.210 nan 0.000 0.448 109 Y N 8.038 128.423 120.300 0.142 0.000 2.434 109 Y HA 0.415 4.966 4.550 0.000 0.000 0.341 109 Y C -0.810 175.138 175.900 0.079 0.000 0.965 109 Y CA -1.440 56.726 58.100 0.110 0.000 1.205 109 Y CB 0.822 39.331 38.460 0.083 0.000 1.121 109 Y HN 0.380 nan 8.280 nan 0.000 0.507 110 L N 7.184 128.492 121.223 0.141 0.000 2.433 110 L HA 0.220 4.560 4.340 -0.000 0.000 0.284 110 L C 0.077 176.814 176.870 -0.222 0.000 1.120 110 L CA 0.249 55.068 54.840 -0.034 0.000 0.879 110 L CB -0.136 41.956 42.059 0.054 0.000 1.232 110 L HN 0.546 nan 8.230 nan 0.000 0.454 111 K N 2.249 122.379 120.400 -0.449 0.000 2.221 111 K HA 0.817 5.137 4.320 -0.000 0.000 0.258 111 K C -0.363 176.111 176.600 -0.209 0.000 0.944 111 K CA -0.546 55.381 56.287 -0.600 0.000 0.823 111 K CB 1.596 33.504 32.500 -0.986 0.000 1.113 111 K HN 0.641 nan 8.250 nan 0.000 0.431 112 G N 2.402 111.170 108.800 -0.054 0.000 2.632 112 G HA2 0.205 4.165 3.960 -0.000 0.000 0.292 112 G HA3 0.205 4.165 3.960 -0.000 0.000 0.292 112 G C -1.560 173.422 174.900 0.136 0.000 1.465 112 G CA -0.801 44.307 45.100 0.015 0.000 0.824 112 G HN 0.732 nan 8.290 nan 0.000 0.509 113 D N -0.526 119.931 120.400 0.095 0.000 2.433 113 D HA 0.256 4.896 4.640 -0.000 0.000 0.255 113 D C 1.381 177.539 176.300 -0.235 0.000 1.226 113 D CA -0.937 53.114 54.000 0.086 0.000 1.015 113 D CB 0.651 41.519 40.800 0.114 0.000 1.091 113 D HN 0.214 nan 8.370 nan 0.000 0.527 114 F N 0.302 119.773 119.950 -0.798 0.000 2.091 114 F HA -0.260 4.267 4.527 0.000 0.000 0.299 114 F C 1.674 177.279 175.800 -0.326 0.000 1.103 114 F CA 2.028 59.582 58.000 -0.742 0.000 1.228 114 F CB 0.027 38.593 39.000 -0.724 0.000 0.984 114 F HN 0.175 nan 8.300 nan 0.000 0.477 115 D N -0.038 120.404 120.400 0.070 0.000 2.117 115 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 115 D C 2.552 178.803 176.300 -0.081 0.000 0.982 115 D CA 1.481 55.507 54.000 0.043 0.000 0.828 115 D CB -0.661 40.174 40.800 0.059 0.000 0.967 115 D HN 0.257 nan 8.370 nan 0.000 0.464 116 V N 1.383 121.248 119.914 -0.082 0.000 2.255 116 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 116 V C 2.572 178.585 176.094 -0.135 0.000 1.051 116 V CA 1.285 63.534 62.300 -0.085 0.000 1.018 116 V CB -0.415 31.375 31.823 -0.054 0.000 0.641 116 V HN 0.144 nan 8.190 nan 0.000 0.445 117 I N -0.197 120.262 120.570 -0.186 0.000 2.127 117 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 117 I C 2.606 178.558 176.117 -0.274 0.000 1.075 117 I CA 2.174 63.348 61.300 -0.211 0.000 1.334 117 I CB -0.457 37.399 38.000 -0.241 0.000 1.040 117 I HN 0.405 nan 8.210 nan 0.000 0.405 118 E N 0.807 120.759 120.200 -0.414 0.000 2.085 118 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 118 E C 2.232 178.679 176.600 -0.255 0.000 0.994 118 E CA 1.911 58.077 56.400 -0.390 0.000 0.801 118 E CB 0.003 29.448 29.700 -0.425 0.000 0.743 118 E HN 0.578 nan 8.360 nan 0.000 0.453 119 S N -0.213 115.378 115.700 -0.183 0.000 2.453 119 S HA -0.015 4.455 4.470 -0.000 0.000 0.231 119 S C 1.754 176.280 174.600 -0.123 0.000 1.005 119 S CA 0.315 58.433 58.200 -0.136 0.000 0.949 119 S CB 0.015 63.161 63.200 -0.091 0.000 0.774 119 S HN 0.150 nan 8.310 nan 0.000 0.510 120 R N 0.687 121.114 120.500 -0.122 0.000 2.300 120 R HA 0.393 4.733 4.340 -0.000 0.000 0.199 120 R C 0.325 176.569 176.300 -0.093 0.000 0.920 120 R CA -0.200 55.844 56.100 -0.093 0.000 1.046 120 R CB -0.644 29.610 30.300 -0.076 0.000 0.984 120 R HN 0.445 nan 8.270 nan 0.000 0.493 121 L N 2.166 123.312 121.223 -0.128 0.000 2.593 121 L HA -0.048 4.292 4.340 -0.000 0.000 0.287 121 L C 0.856 177.686 176.870 -0.067 0.000 1.243 121 L CA 0.827 55.602 54.840 -0.107 0.000 0.890 121 L CB 0.172 42.128 42.059 -0.172 0.000 1.134 121 L HN -0.182 nan 8.230 nan 0.000 0.502 122 K N 3.866 124.252 120.400 -0.023 0.000 2.449 122 K HA 0.579 4.899 4.320 -0.000 0.000 0.257 122 K C -0.852 175.765 176.600 0.029 0.000 0.989 122 K CA -0.425 55.860 56.287 -0.003 0.000 0.916 122 K CB 1.382 33.874 32.500 -0.013 0.000 1.136 122 K HN 0.671 nan 8.250 nan 0.000 0.439 123 A N 3.594 126.464 122.820 0.084 0.000 2.281 123 A HA 0.580 4.899 4.320 -0.000 0.000 0.329 123 A C -0.441 177.175 177.584 0.053 0.000 1.122 123 A CA -0.758 51.352 52.037 0.121 0.000 0.850 123 A CB 0.943 20.183 19.000 0.400 0.000 1.207 123 A HN 0.791 nan 8.150 nan 0.000 0.495 124 R N 0.532 121.035 120.500 0.006 0.000 2.500 124 R HA 0.319 4.659 4.340 -0.000 0.000 0.275 124 R C -0.302 176.024 176.300 0.043 0.000 1.051 124 R CA -0.197 55.908 56.100 0.009 0.000 1.088 124 R CB 0.440 30.727 30.300 -0.021 0.000 1.063 124 R HN 0.679 nan 8.270 nan 0.000 0.511 125 K N 1.733 122.147 120.400 0.023 0.000 2.484 125 K HA 0.087 4.407 4.320 -0.000 0.000 0.280 125 K C 0.698 177.302 176.600 0.006 0.000 1.013 125 K CA 1.193 57.486 56.287 0.010 0.000 1.029 125 K CB 0.341 32.843 32.500 0.004 0.000 0.902 125 K HN 0.909 nan 8.250 nan 0.000 0.481 126 G N 1.530 110.304 108.800 -0.044 0.000 2.205 126 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.261 126 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.261 126 G C 0.010 174.868 174.900 -0.071 0.000 0.980 126 G CA 0.372 45.433 45.100 -0.064 0.000 0.632 126 G HN 0.840 nan 8.290 nan 0.000 0.533 127 H N -0.090 118.884 119.070 -0.158 0.000 2.487 127 H HA 0.588 5.143 4.556 -0.000 0.000 0.333 127 H C -0.806 174.293 175.328 -0.381 0.000 1.114 127 H CA -0.662 55.311 56.048 -0.126 0.000 1.310 127 H CB 0.499 30.241 29.762 -0.034 0.000 1.462 127 H HN -0.012 nan 8.280 nan 0.000 0.516 128 F N 5.336 124.685 119.950 -1.000 0.000 2.411 128 F HA 0.157 4.684 4.527 -0.000 0.000 0.355 128 F C -0.081 174.982 175.800 -1.229 0.000 1.117 128 F CA -0.682 56.658 58.000 -1.100 0.000 1.139 128 F CB 0.279 38.894 39.000 -0.642 0.000 1.120 128 F HN 0.380 nan 8.300 nan 0.000 0.493 129 F N 2.125 121.979 119.950 -0.161 0.000 2.538 129 F HA 0.227 4.754 4.527 -0.000 0.000 0.371 129 F C 0.709 176.553 175.800 0.074 0.000 1.087 129 F CA -1.148 56.907 58.000 0.091 0.000 1.250 129 F CB -0.001 39.065 39.000 0.109 0.000 1.110 129 F HN 0.239 nan 8.300 nan 0.000 0.570 130 K N 3.504 124.065 120.400 0.268 0.000 2.081 130 K HA 0.036 4.356 4.320 -0.000 0.000 0.230 130 K C 0.910 177.629 176.600 0.197 0.000 1.199 130 K CA 0.139 56.534 56.287 0.181 0.000 1.130 130 K CB -0.342 32.253 32.500 0.158 0.000 1.386 130 K HN 0.825 nan 8.250 nan 0.000 0.280 131 T N 1.194 115.886 114.554 0.230 0.000 2.674 131 T HA -0.178 4.171 4.350 -0.000 0.000 0.265 131 T C 1.787 176.618 174.700 0.217 0.000 1.039 131 T CA 1.362 63.604 62.100 0.236 0.000 1.150 131 T CB 0.042 69.076 68.868 0.278 0.000 0.864 131 T HN 0.405 nan 8.240 nan 0.000 0.427 132 Q N 0.249 120.150 119.800 0.169 0.000 2.364 132 Q HA 0.124 4.464 4.340 -0.000 0.000 0.207 132 Q C 2.014 178.100 176.000 0.142 0.000 0.970 132 Q CA 0.928 56.818 55.803 0.144 0.000 0.888 132 Q CB -0.316 28.479 28.738 0.095 0.000 0.951 132 Q HN 0.524 nan 8.270 nan 0.000 0.469 133 M N -1.034 118.647 119.600 0.135 0.000 2.200 133 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 133 M C 1.591 177.984 176.300 0.154 0.000 1.066 133 M CA 1.059 56.433 55.300 0.124 0.000 1.127 133 M CB 0.007 32.671 32.600 0.106 0.000 1.379 133 M HN 0.418 nan 8.290 nan 0.000 0.420 134 L N 0.241 121.565 121.223 0.168 0.000 2.056 134 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 134 L C 2.021 179.079 176.870 0.313 0.000 1.078 134 L CA 1.494 56.437 54.840 0.172 0.000 0.749 134 L CB -0.677 41.392 42.059 0.016 0.000 0.901 134 L HN 0.158 nan 8.230 nan 0.000 0.433 135 V N -0.630 119.507 119.914 0.372 0.000 2.255 135 V HA -0.340 3.780 4.120 -0.000 0.000 0.247 135 V C 2.472 178.730 176.094 0.272 0.000 1.051 135 V CA 2.412 64.926 62.300 0.356 0.000 1.018 135 V CB -1.524 30.424 31.823 0.209 0.000 0.641 135 V HN 0.549 nan 8.190 nan 0.000 0.445 136 T N -0.673 114.000 114.554 0.198 0.000 2.720 136 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 136 T C 1.976 176.776 174.700 0.167 0.000 1.037 136 T CA 1.674 63.866 62.100 0.153 0.000 1.144 136 T CB -0.287 68.651 68.868 0.116 0.000 0.864 136 T HN 0.517 nan 8.240 nan 0.000 0.444 137 Q N -0.449 119.467 119.800 0.194 0.000 2.084 137 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 137 Q C 2.085 178.216 176.000 0.219 0.000 0.978 137 Q CA 1.142 57.058 55.803 0.189 0.000 0.844 137 Q CB -0.302 28.551 28.738 0.192 0.000 0.898 137 Q HN 0.478 nan 8.270 nan 0.000 0.426 138 F N 1.772 121.805 119.950 0.139 0.000 2.234 138 F HA -0.168 4.359 4.527 0.000 0.000 0.299 138 F C 2.298 178.163 175.800 0.107 0.000 1.087 138 F CA 1.423 59.512 58.000 0.148 0.000 1.340 138 F CB 0.036 39.177 39.000 0.235 0.000 1.031 138 F HN 0.099 nan 8.300 nan 0.000 0.500 139 E N -0.975 119.335 120.200 0.183 0.000 2.106 139 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 139 E C 1.877 178.474 176.600 -0.004 0.000 0.984 139 E CA 1.621 58.065 56.400 0.072 0.000 0.806 139 E CB -0.094 29.664 29.700 0.097 0.000 0.750 139 E HN 0.306 nan 8.360 nan 0.000 0.458 140 T N 1.376 115.941 114.554 0.018 0.000 2.857 140 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 140 T C 0.658 175.313 174.700 -0.075 0.000 1.048 140 T CA 0.133 62.228 62.100 -0.008 0.000 1.139 140 T CB -0.200 68.698 68.868 0.050 0.000 0.874 140 T HN 0.106 nan 8.240 nan 0.000 0.455 141 L N 3.001 124.166 121.223 -0.098 0.000 2.640 141 L HA 0.005 4.345 4.340 -0.000 0.000 0.280 141 L C -0.217 176.526 176.870 -0.212 0.000 1.229 141 L CA 0.594 55.333 54.840 -0.169 0.000 0.919 141 L CB -0.125 41.792 42.059 -0.237 0.000 1.168 141 L HN 0.192 nan 8.230 nan 0.000 0.496 142 Q N 5.174 124.840 119.800 -0.223 0.000 2.413 142 Q HA 0.309 4.649 4.340 -0.000 0.000 0.258 142 Q C -0.749 175.101 176.000 -0.249 0.000 1.037 142 Q CA -0.358 55.317 55.803 -0.213 0.000 0.764 142 Q CB 1.005 29.619 28.738 -0.206 0.000 1.217 142 Q HN 0.623 nan 8.270 nan 0.000 0.490 143 E N 3.336 123.405 120.200 -0.217 0.000 2.414 143 E HA 0.063 4.413 4.350 -0.000 0.000 0.263 143 E C -2.183 174.308 176.600 -0.182 0.000 1.000 143 E CA -1.592 54.674 56.400 -0.223 0.000 0.914 143 E CB 0.117 29.791 29.700 -0.044 0.000 0.948 143 E HN 0.267 nan 8.360 nan 0.000 0.444 144 P HA 0.035 nan 4.420 nan 0.000 0.271 144 P C -0.090 177.174 177.300 -0.060 0.000 1.233 144 P CA 0.049 63.057 63.100 -0.154 0.000 0.764 144 P CB 0.721 32.321 31.700 -0.166 0.000 0.825 145 G N 2.169 110.935 108.800 -0.057 0.000 2.580 145 G HA2 0.343 4.303 3.960 -0.000 0.000 0.278 145 G HA3 0.343 4.303 3.960 -0.000 0.000 0.278 145 G C 1.171 176.067 174.900 -0.006 0.000 1.212 145 G CA -0.119 44.967 45.100 -0.023 0.000 0.939 145 G HN 0.454 nan 8.290 nan 0.000 0.513 146 A N 0.059 122.883 122.820 0.006 0.000 2.032 146 A HA -0.154 4.166 4.320 -0.000 0.000 0.221 146 A C 2.021 179.612 177.584 0.011 0.000 1.165 146 A CA 2.293 54.338 52.037 0.015 0.000 0.645 146 A CB -0.551 18.458 19.000 0.015 0.000 0.807 146 A HN 0.745 nan 8.150 nan 0.000 0.453 147 D N 0.694 121.094 120.400 -0.000 0.000 2.221 147 D HA -0.170 4.469 4.640 -0.000 0.000 0.204 147 D C 0.262 176.563 176.300 0.002 0.000 0.982 147 D CA 0.906 54.905 54.000 -0.002 0.000 0.857 147 D CB -0.631 40.161 40.800 -0.012 0.000 0.934 147 D HN 0.628 nan 8.370 nan 0.000 0.475 148 E N 1.012 121.209 120.200 -0.005 0.000 1.893 148 E HA 0.116 4.466 4.350 -0.000 0.000 0.269 148 E C 0.847 177.471 176.600 0.040 0.000 1.129 148 E CA -0.099 56.302 56.400 0.001 0.000 0.904 148 E CB 0.629 30.298 29.700 -0.051 0.000 1.077 148 E HN 0.314 nan 8.360 nan 0.000 0.407 149 T N -1.187 113.400 114.554 0.055 0.000 3.055 149 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 149 T C 0.907 175.669 174.700 0.104 0.000 1.111 149 T CA 0.389 62.530 62.100 0.069 0.000 1.118 149 T CB -0.036 68.866 68.868 0.056 0.000 0.909 149 T HN 0.276 nan 8.240 nan 0.000 0.501 150 D N 1.499 121.982 120.400 0.139 0.000 2.561 150 D HA 0.204 4.844 4.640 -0.000 0.000 0.232 150 D C -0.271 176.190 176.300 0.269 0.000 1.198 150 D CA -0.494 53.623 54.000 0.195 0.000 0.826 150 D CB -0.318 40.604 40.800 0.204 0.000 0.992 150 D HN 0.303 nan 8.370 nan 0.000 0.490 151 V N 0.751 120.791 119.914 0.211 0.000 2.448 151 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 151 V C 0.082 176.295 176.094 0.199 0.000 1.025 151 V CA -0.843 61.599 62.300 0.238 0.000 0.859 151 V CB 1.726 33.643 31.823 0.156 0.000 0.988 151 V HN 0.121 nan 8.190 nan 0.000 0.431 152 L N 4.787 126.143 121.223 0.221 0.000 2.331 152 L HA 0.739 5.079 4.340 -0.000 0.000 0.275 152 L C -0.518 176.447 176.870 0.158 0.000 1.022 152 L CA -0.849 54.088 54.840 0.161 0.000 0.812 152 L CB 2.094 44.239 42.059 0.143 0.000 1.257 152 L HN 0.340 nan 8.230 nan 0.000 0.435 153 V N 2.645 122.618 119.914 0.098 0.000 2.581 153 V HA 0.568 4.688 4.120 -0.000 0.000 0.303 153 V C -0.252 175.839 176.094 -0.005 0.000 1.041 153 V CA -0.643 61.687 62.300 0.050 0.000 0.907 153 V CB 2.407 34.243 31.823 0.021 0.000 0.994 153 V HN 0.432 nan 8.190 nan 0.000 0.442 154 V N 2.170 122.054 119.914 -0.050 0.000 2.656 154 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 154 V C -0.716 175.321 176.094 -0.095 0.000 1.051 154 V CA -0.697 61.570 62.300 -0.055 0.000 0.893 154 V CB 2.208 34.010 31.823 -0.035 0.000 0.999 154 V HN 0.900 nan 8.190 nan 0.000 0.426 155 D N 3.471 123.828 120.400 -0.072 0.000 2.336 155 D HA 0.232 4.872 4.640 -0.000 0.000 0.249 155 D C 1.112 177.373 176.300 -0.064 0.000 1.213 155 D CA -0.257 53.699 54.000 -0.073 0.000 0.870 155 D CB 1.114 41.884 40.800 -0.050 0.000 1.076 155 D HN 0.586 nan 8.370 nan 0.000 0.483 156 I N 0.123 120.650 120.570 -0.072 0.000 3.428 156 I HA 0.121 4.290 4.170 -0.000 0.000 0.286 156 I C 0.696 176.784 176.117 -0.049 0.000 1.287 156 I CA 0.012 61.279 61.300 -0.055 0.000 1.396 156 I CB 0.075 38.045 38.000 -0.050 0.000 1.062 156 I HN 0.064 nan 8.210 nan 0.000 0.471 157 D N 3.616 123.987 120.400 -0.048 0.000 2.767 157 D HA 0.098 4.738 4.640 -0.000 0.000 0.231 157 D C -0.082 176.196 176.300 -0.037 0.000 1.105 157 D CA 0.303 54.278 54.000 -0.042 0.000 1.024 157 D CB -0.157 40.621 40.800 -0.036 0.000 1.123 157 D HN 0.750 nan 8.370 nan 0.000 0.470 158 Q N -0.875 118.902 119.800 -0.038 0.000 2.756 158 Q HA 0.516 4.856 4.340 -0.000 0.000 0.295 158 Q C -3.079 172.901 176.000 -0.034 0.000 0.903 158 Q CA -1.772 54.011 55.803 -0.034 0.000 0.768 158 Q CB 0.706 29.425 28.738 -0.032 0.000 1.472 158 Q HN -0.160 nan 8.270 nan 0.000 0.416 159 P HA 0.049 nan 4.420 nan 0.000 0.272 159 P C 0.447 177.728 177.300 -0.033 0.000 1.230 159 P CA -0.544 62.537 63.100 -0.031 0.000 0.788 159 P CB 0.497 32.181 31.700 -0.028 0.000 0.949 160 L N 2.199 123.402 121.223 -0.033 0.000 2.021 160 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 160 L C 1.944 178.791 176.870 -0.038 0.000 1.074 160 L CA 2.032 56.851 54.840 -0.036 0.000 0.760 160 L CB -1.174 40.863 42.059 -0.036 0.000 0.889 160 L HN 0.376 nan 8.230 nan 0.000 0.433 161 E N -0.603 119.577 120.200 -0.034 0.000 2.118 161 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 161 E C 2.195 178.775 176.600 -0.033 0.000 0.992 161 E CA 1.305 57.685 56.400 -0.034 0.000 0.804 161 E CB -1.220 28.462 29.700 -0.028 0.000 0.741 161 E HN 0.593 nan 8.360 nan 0.000 0.458 162 G N 1.461 110.241 108.800 -0.032 0.000 2.403 162 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 162 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 162 G C 1.836 176.715 174.900 -0.036 0.000 1.154 162 G CA 0.857 45.938 45.100 -0.032 0.000 0.784 162 G HN 0.224 nan 8.290 nan 0.000 0.538 163 V N 0.638 120.529 119.914 -0.038 0.000 2.427 163 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 163 V C 2.959 179.025 176.094 -0.047 0.000 1.051 163 V CA 1.250 63.525 62.300 -0.041 0.000 1.048 163 V CB -0.309 31.491 31.823 -0.040 0.000 0.666 163 V HN 0.232 nan 8.190 nan 0.000 0.456 164 V N 0.475 120.359 119.914 -0.050 0.000 2.261 164 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 164 V C 2.762 178.822 176.094 -0.056 0.000 1.047 164 V CA 2.101 64.366 62.300 -0.058 0.000 1.015 164 V CB -1.124 30.664 31.823 -0.058 0.000 0.642 164 V HN 0.549 nan 8.190 nan 0.000 0.446 165 A N -0.513 122.279 122.820 -0.046 0.000 1.940 165 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 165 A C 2.475 180.031 177.584 -0.046 0.000 1.176 165 A CA 2.307 54.318 52.037 -0.043 0.000 0.631 165 A CB -0.714 18.266 19.000 -0.033 0.000 0.814 165 A HN 0.508 nan 8.150 nan 0.000 0.446 166 S N -0.625 115.049 115.700 -0.044 0.000 2.382 166 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 166 S C 2.042 176.610 174.600 -0.055 0.000 1.027 166 S CA 1.748 59.922 58.200 -0.043 0.000 0.991 166 S CB -0.466 62.711 63.200 -0.038 0.000 0.823 166 S HN 0.711 nan 8.310 nan 0.000 0.469 167 T N 2.477 116.992 114.554 -0.064 0.000 2.737 167 T HA 0.058 4.408 4.350 -0.000 0.000 0.265 167 T C 1.745 176.371 174.700 -0.122 0.000 1.038 167 T CA 0.953 63.001 62.100 -0.087 0.000 1.144 167 T CB -0.366 68.451 68.868 -0.086 0.000 0.866 167 T HN 0.282 nan 8.240 nan 0.000 0.434 168 I N 0.984 121.492 120.570 -0.104 0.000 2.163 168 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 168 I C 2.736 178.794 176.117 -0.099 0.000 1.085 168 I CA 1.640 62.875 61.300 -0.108 0.000 1.347 168 I CB -0.354 37.601 38.000 -0.075 0.000 1.044 168 I HN 0.365 nan 8.210 nan 0.000 0.408 169 E N 0.729 120.886 120.200 -0.071 0.000 2.097 169 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 169 E C 2.248 178.812 176.600 -0.061 0.000 1.000 169 E CA 1.697 58.064 56.400 -0.055 0.000 0.804 169 E CB 0.020 29.697 29.700 -0.039 0.000 0.740 169 E HN 0.260 nan 8.360 nan 0.000 0.454 170 V N 0.888 120.758 119.914 -0.073 0.000 2.490 170 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 170 V C 2.237 178.262 176.094 -0.116 0.000 1.061 170 V CA 1.587 63.847 62.300 -0.067 0.000 1.064 170 V CB -0.294 31.498 31.823 -0.053 0.000 0.670 170 V HN 0.375 nan 8.190 nan 0.000 0.461 171 I N -0.864 119.572 120.570 -0.224 0.000 2.439 171 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 171 I C 2.389 178.428 176.117 -0.131 0.000 1.139 171 I CA 1.312 62.401 61.300 -0.352 0.000 1.438 171 I CB -0.230 37.454 38.000 -0.527 0.000 1.085 171 I HN 0.239 nan 8.210 nan 0.000 0.427 172 K N 1.154 121.501 120.400 -0.088 0.000 2.137 172 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 172 K C 0.868 177.456 176.600 -0.020 0.000 1.052 172 K CA 0.038 56.300 56.287 -0.041 0.000 0.961 172 K CB 0.007 32.485 32.500 -0.037 0.000 0.741 172 K HN 0.230 nan 8.250 nan 0.000 0.452 173 K N 0.000 120.388 120.400 -0.020 0.000 2.780 173 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 173 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 173 K CB 0.000 32.502 32.500 0.003 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543