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 3k2c_1_A DATA FIRST_RESID -5 DATA SEQUENCE TQGPGSMAXX ASGNVYFDVY ANEESLGRIV MKLEDDIVPK TAKNFRTLCE DATA SEQUENCE RPKGEGYKGS TFHRIIPGFM VQGGDYTAHN GTGGRSIYGE KFPDENFELK DATA SEQUENCE HTKEGILSMA NCGAHTNGSQ FFITLGKTQW LDEKHVVFGE VVEGMDVVHK DATA SEQUENCE IAKYGSESGQ VKKGYRIEIR DCGVLG 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.699 174.700 -0.002 0.000 1.109 -5 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 -5 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 -4 Q N 0.995 120.794 119.800 -0.002 0.000 2.205 -4 Q HA 0.801 5.142 4.340 0.001 0.000 0.249 -4 Q C 0.322 176.321 176.000 -0.002 0.000 0.948 -4 Q CA -0.893 54.908 55.803 -0.002 0.000 0.895 -4 Q CB 2.133 30.870 28.738 -0.002 0.000 1.249 -4 Q HN 1.079 nan 8.270 nan 0.000 0.458 -3 G N 1.694 110.493 108.800 -0.003 0.000 2.316 -3 G HA2 0.044 4.005 3.960 0.001 0.000 0.468 -3 G HA3 0.044 4.005 3.960 0.001 0.000 0.468 -3 G C -2.773 172.124 174.900 -0.004 0.000 1.523 -3 G CA -1.097 44.001 45.100 -0.003 0.000 0.972 -3 G HN 0.542 nan 8.290 nan 0.000 0.667 -2 P HA 0.554 nan 4.420 nan 0.000 0.271 -2 P C 0.543 177.840 177.300 -0.006 0.000 1.218 -2 P CA 0.288 63.384 63.100 -0.007 0.000 0.780 -2 P CB 1.239 32.935 31.700 -0.008 0.000 0.901 -1 G N 0.810 109.606 108.800 -0.007 0.000 2.412 -1 G HA2 0.460 4.420 3.960 0.001 0.000 0.318 -1 G HA3 0.460 4.420 3.960 0.001 0.000 0.318 -1 G C 0.077 174.972 174.900 -0.007 0.000 1.146 -1 G CA -0.465 44.631 45.100 -0.007 0.000 0.882 -1 G HN 0.713 nan 8.290 nan 0.000 0.501 0 S N -1.139 114.558 115.700 -0.005 0.000 2.617 0 S HA 0.526 4.996 4.470 0.001 0.000 0.259 0 S C 0.917 175.514 174.600 -0.005 0.000 1.301 0 S CA 0.180 58.378 58.200 -0.004 0.000 0.984 0 S CB 0.541 63.740 63.200 -0.003 0.000 0.954 0 S HN 1.499 nan 8.310 nan 0.000 0.572 1 M N 1.195 120.793 119.600 -0.003 0.000 2.217 1 M HA 0.671 5.151 4.480 0.001 0.000 0.352 1 M C 0.807 177.107 176.300 -0.001 0.000 1.376 1 M CA -0.405 54.894 55.300 -0.002 0.000 1.107 1 M CB -1.606 30.995 32.600 0.002 0.000 1.723 1 M HN 1.459 nan 8.290 nan 0.000 0.461 6 S N -0.107 115.602 115.700 0.016 0.000 2.568 6 S HA 0.455 4.925 4.470 0.001 0.000 0.282 6 S C 1.471 176.085 174.600 0.023 0.000 1.338 6 S CA 1.347 59.559 58.200 0.021 0.000 1.045 6 S CB 1.032 64.241 63.200 0.016 0.000 0.873 6 S HN 2.323 nan 8.310 nan 0.000 0.516 7 G N 2.927 111.745 108.800 0.030 0.000 2.336 7 G HA2 -0.268 3.693 3.960 0.001 0.000 0.233 7 G HA3 -0.268 3.693 3.960 0.001 0.000 0.233 7 G C 0.084 175.009 174.900 0.042 0.000 1.053 7 G CA 0.096 45.216 45.100 0.032 0.000 0.625 7 G HN 0.856 nan 8.290 nan 0.000 0.511 8 N N 0.779 119.504 118.700 0.041 0.000 2.395 8 N HA 0.425 5.165 4.740 0.001 0.000 0.246 8 N C 0.568 176.119 175.510 0.069 0.000 1.246 8 N CA 0.769 53.845 53.050 0.044 0.000 0.879 8 N CB 1.439 39.946 38.487 0.034 0.000 1.098 8 N HN 1.207 nan 8.380 nan 0.000 0.444 9 V N -0.543 119.398 119.914 0.046 0.000 3.019 9 V HA 0.838 4.958 4.120 0.001 0.000 0.317 9 V C -0.922 175.177 176.094 0.010 0.000 1.094 9 V CA -0.930 61.376 62.300 0.010 0.000 1.000 9 V CB 1.431 33.224 31.823 -0.050 0.000 1.060 9 V HN 0.665 nan 8.190 nan 0.000 0.443 10 Y N 0.290 120.550 120.300 -0.066 0.000 2.553 10 Y HA 0.895 5.445 4.550 0.000 0.000 0.347 10 Y C -1.813 174.155 175.900 0.114 0.000 1.019 10 Y CA -1.858 56.219 58.100 -0.039 0.000 1.032 10 Y CB 1.920 40.402 38.460 0.037 0.000 1.284 10 Y HN 0.516 nan 8.280 nan 0.000 0.466 11 F N 1.986 122.061 119.950 0.207 0.000 2.493 11 F HA 0.365 4.893 4.527 0.001 0.000 0.329 11 F C -0.749 175.231 175.800 0.298 0.000 1.126 11 F CA -1.719 56.392 58.000 0.185 0.000 0.937 11 F CB 1.655 40.782 39.000 0.211 0.000 1.146 11 F HN 0.525 nan 8.300 nan 0.000 0.442 12 D N 3.310 124.014 120.400 0.507 0.000 2.347 12 D HA 0.336 4.976 4.640 0.001 0.000 0.235 12 D C -0.308 176.242 176.300 0.418 0.000 1.149 12 D CA 0.093 54.341 54.000 0.413 0.000 0.850 12 D CB 1.798 42.854 40.800 0.427 0.000 1.061 12 D HN 0.074 nan 8.370 nan 0.000 0.487 13 V N 3.424 123.528 119.914 0.317 0.000 2.427 13 V HA 0.327 4.447 4.120 0.001 0.000 0.286 13 V C -0.617 175.577 176.094 0.166 0.000 1.034 13 V CA -0.625 61.843 62.300 0.279 0.000 0.893 13 V CB 0.802 32.736 31.823 0.186 0.000 0.982 13 V HN 0.357 nan 8.190 nan 0.000 0.452 14 Y N 1.783 122.117 120.300 0.056 0.000 2.462 14 Y HA 0.705 5.255 4.550 0.001 0.000 0.346 14 Y C 0.268 176.150 175.900 -0.030 0.000 0.976 14 Y CA -0.815 57.299 58.100 0.023 0.000 1.044 14 Y CB 2.182 40.663 38.460 0.035 0.000 1.230 14 Y HN 0.670 nan 8.280 nan 0.000 0.455 15 A N 3.845 126.687 122.820 0.037 0.000 2.280 15 A HA 0.520 4.840 4.320 0.001 0.000 0.320 15 A C 0.284 177.952 177.584 0.140 0.000 1.366 15 A CA -0.186 51.828 52.037 -0.039 0.000 0.938 15 A CB -0.578 18.234 19.000 -0.313 0.000 1.157 15 A HN 1.134 nan 8.150 nan 0.000 0.536 16 N N 0.777 119.553 118.700 0.128 0.000 1.347 16 N HA -0.225 4.515 4.740 0.001 0.000 0.141 16 N C 0.217 175.814 175.510 0.145 0.000 0.677 16 N CA 1.659 54.756 53.050 0.078 0.000 1.016 16 N CB -0.519 37.965 38.487 -0.004 0.000 1.268 16 N HN 0.676 nan 8.380 nan 0.000 0.487 17 E N 1.223 121.509 120.200 0.143 0.000 2.463 17 E HA 0.104 4.455 4.350 0.001 0.000 0.193 17 E C -0.535 176.252 176.600 0.312 0.000 1.041 17 E CA 0.280 56.812 56.400 0.220 0.000 0.879 17 E CB 0.162 29.933 29.700 0.117 0.000 0.997 17 E HN 0.298 nan 8.360 nan 0.000 0.478 18 E N 0.901 121.228 120.200 0.211 0.000 2.174 18 E HA 0.112 4.462 4.350 0.001 0.000 0.282 18 E C -0.624 175.872 176.600 -0.173 0.000 0.992 18 E CA -0.340 56.102 56.400 0.069 0.000 0.803 18 E CB 1.018 30.768 29.700 0.084 0.000 1.090 18 E HN -0.182 nan 8.360 nan 0.000 0.396 19 S N 4.623 120.045 115.700 -0.464 0.000 2.516 19 S HA 0.082 4.553 4.470 0.001 0.000 0.282 19 S C 0.961 175.344 174.600 -0.361 0.000 1.286 19 S CA -0.259 57.438 58.200 -0.838 0.000 1.066 19 S CB 0.116 62.948 63.200 -0.614 0.000 0.884 19 S HN 0.676 nan 8.310 nan 0.000 0.491 20 L N 4.888 125.932 121.223 -0.299 0.000 2.354 20 L HA 0.364 4.704 4.340 0.001 0.000 0.212 20 L C 1.453 178.279 176.870 -0.073 0.000 1.091 20 L CA 0.463 55.237 54.840 -0.111 0.000 0.828 20 L CB -0.771 41.255 42.059 -0.056 0.000 0.973 20 L HN 0.951 nan 8.230 nan 0.000 0.461 21 G N 0.290 109.037 108.800 -0.090 0.000 2.316 21 G HA2 -0.074 3.887 3.960 0.001 0.000 0.349 21 G HA3 -0.074 3.887 3.960 0.001 0.000 0.349 21 G C -1.295 173.635 174.900 0.048 0.000 1.274 21 G CA -0.803 44.282 45.100 -0.024 0.000 1.018 21 G HN 0.074 nan 8.290 nan 0.000 0.486 22 R N -0.428 120.113 120.500 0.068 0.000 2.460 22 R HA 0.739 5.079 4.340 0.001 0.000 0.303 22 R C -0.466 175.905 176.300 0.119 0.000 0.968 22 R CA -0.812 55.364 56.100 0.126 0.000 0.889 22 R CB 0.771 31.123 30.300 0.087 0.000 1.123 22 R HN 0.482 nan 8.270 nan 0.000 0.455 23 I N 4.484 125.159 120.570 0.174 0.000 2.377 23 I HA 0.316 4.486 4.170 0.001 0.000 0.293 23 I C -0.650 175.510 176.117 0.070 0.000 0.987 23 I CA -1.006 60.360 61.300 0.110 0.000 1.185 23 I CB 2.025 40.109 38.000 0.140 0.000 1.341 23 I HN 0.286 nan 8.210 nan 0.000 0.455 24 V N 7.101 127.029 119.914 0.022 0.000 2.495 24 V HA 0.519 4.640 4.120 0.001 0.000 0.298 24 V C -0.145 175.916 176.094 -0.056 0.000 1.031 24 V CA -0.500 61.806 62.300 0.009 0.000 0.871 24 V CB 1.872 33.712 31.823 0.029 0.000 0.988 24 V HN 0.659 nan 8.190 nan 0.000 0.432 25 M N 4.135 123.682 119.600 -0.088 0.000 2.395 25 M HA 0.504 4.984 4.480 0.001 0.000 0.307 25 M C -0.622 175.629 176.300 -0.081 0.000 1.091 25 M CA -0.433 54.789 55.300 -0.131 0.000 0.919 25 M CB 2.328 34.794 32.600 -0.223 0.000 1.662 25 M HN 0.514 nan 8.290 nan 0.000 0.440 26 K N 3.631 123.975 120.400 -0.092 0.000 2.183 26 K HA 0.655 4.976 4.320 0.001 0.000 0.274 26 K C -1.553 174.997 176.600 -0.084 0.000 1.009 26 K CA -0.401 55.849 56.287 -0.062 0.000 0.888 26 K CB 0.823 33.289 32.500 -0.056 0.000 1.078 26 K HN 0.685 nan 8.250 nan 0.000 0.459 27 L N 3.270 124.479 121.223 -0.022 0.000 2.334 27 L HA 0.337 4.677 4.340 0.001 0.000 0.275 27 L C 0.265 177.150 176.870 0.025 0.000 1.036 27 L CA -0.863 53.987 54.840 0.016 0.000 0.807 27 L CB 1.639 43.770 42.059 0.121 0.000 1.231 27 L HN 0.593 nan 8.230 nan 0.000 0.438 28 E N 1.656 121.880 120.200 0.040 0.000 2.280 28 E HA 0.065 4.416 4.350 0.001 0.000 0.279 28 E C -0.052 176.576 176.600 0.047 0.000 1.325 28 E CA 0.013 56.430 56.400 0.028 0.000 1.486 28 E CB 0.339 30.046 29.700 0.012 0.000 1.466 28 E HN 0.570 nan 8.360 nan 0.000 0.473 29 D N 0.727 121.154 120.400 0.044 0.000 2.158 29 D HA -0.184 4.456 4.640 0.001 0.000 0.197 29 D C 1.060 177.375 176.300 0.025 0.000 0.995 29 D CA 1.129 55.153 54.000 0.039 0.000 0.846 29 D CB 0.296 41.115 40.800 0.032 0.000 0.941 29 D HN 0.213 nan 8.370 nan 0.000 0.456 30 D N -0.336 120.074 120.400 0.018 0.000 2.219 30 D HA -0.043 4.598 4.640 0.001 0.000 0.205 30 D C 2.017 178.324 176.300 0.012 0.000 0.970 30 D CA 0.638 54.645 54.000 0.011 0.000 0.851 30 D CB 0.100 40.904 40.800 0.007 0.000 0.943 30 D HN 0.339 nan 8.370 nan 0.000 0.488 31 I N -0.090 120.490 120.570 0.017 0.000 2.628 31 I HA -0.064 4.107 4.170 0.001 0.000 0.255 31 I C 0.695 176.824 176.117 0.021 0.000 1.119 31 I CA 0.392 61.702 61.300 0.017 0.000 1.448 31 I CB 0.626 38.635 38.000 0.016 0.000 1.133 31 I HN -0.195 nan 8.210 nan 0.000 0.438 32 V N -1.886 118.050 119.914 0.036 0.000 2.462 32 V HA 0.348 4.468 4.120 0.001 0.000 0.257 32 V C -2.183 173.937 176.094 0.043 0.000 0.944 32 V CA -1.283 61.043 62.300 0.043 0.000 0.903 32 V CB 0.296 32.163 31.823 0.074 0.000 1.128 32 V HN -0.077 nan 8.190 nan 0.000 0.486 33 P HA -0.064 nan 4.420 nan 0.000 0.216 33 P C 1.318 178.626 177.300 0.014 0.000 1.153 33 P CA 1.353 64.463 63.100 0.017 0.000 0.848 33 P CB 0.401 32.102 31.700 0.002 0.000 0.787 34 K N -0.642 119.758 120.400 -0.000 0.000 2.167 34 K HA 0.032 4.352 4.320 0.001 0.000 0.203 34 K C 2.116 178.721 176.600 0.008 0.000 1.052 34 K CA 1.164 57.442 56.287 -0.015 0.000 0.956 34 K CB -1.396 31.013 32.500 -0.151 0.000 0.735 34 K HN 0.160 nan 8.250 nan 0.000 0.451 35 T N 1.551 116.135 114.554 0.050 0.000 2.737 35 T HA -0.072 4.279 4.350 0.001 0.000 0.265 35 T C 2.025 176.628 174.700 -0.160 0.000 1.038 35 T CA 1.415 63.528 62.100 0.021 0.000 1.144 35 T CB -0.217 68.664 68.868 0.021 0.000 0.866 35 T HN 0.281 nan 8.240 nan 0.000 0.434 36 A N 1.893 124.693 122.820 -0.034 0.000 1.908 36 A HA -0.170 4.151 4.320 0.001 0.000 0.218 36 A C 2.227 179.857 177.584 0.076 0.000 1.181 36 A CA 2.125 54.209 52.037 0.077 0.000 0.627 36 A CB -0.613 18.457 19.000 0.115 0.000 0.818 36 A HN 0.509 nan 8.150 nan 0.000 0.445 37 K N -0.317 120.099 120.400 0.027 0.000 2.057 37 K HA -0.255 4.065 4.320 0.001 0.000 0.207 37 K C 1.998 178.553 176.600 -0.074 0.000 1.049 37 K CA 1.843 58.128 56.287 -0.003 0.000 0.931 37 K CB -0.295 32.215 32.500 0.015 0.000 0.714 37 K HN 0.476 nan 8.250 nan 0.000 0.440 38 N N 0.116 118.740 118.700 -0.126 0.000 2.025 38 N HA -0.221 4.520 4.740 0.001 0.000 0.194 38 N C 1.652 177.107 175.510 -0.091 0.000 1.044 38 N CA 1.738 54.637 53.050 -0.252 0.000 0.851 38 N CB -0.415 37.907 38.487 -0.275 0.000 1.036 38 N HN 0.247 nan 8.380 nan 0.000 0.422 39 F N 1.303 121.185 119.950 -0.113 0.000 2.102 39 F HA -0.037 4.491 4.527 0.001 0.000 0.298 39 F C 2.632 178.448 175.800 0.027 0.000 1.105 39 F CA 1.528 59.554 58.000 0.044 0.000 1.239 39 F CB -0.424 38.649 39.000 0.122 0.000 0.991 39 F HN 0.022 nan 8.300 nan 0.000 0.474 40 R N -0.409 120.160 120.500 0.115 0.000 2.083 40 R HA -0.165 4.176 4.340 0.001 0.000 0.237 40 R C 2.065 178.280 176.300 -0.143 0.000 1.137 40 R CA 2.236 58.329 56.100 -0.012 0.000 0.951 40 R CB -0.711 29.614 30.300 0.043 0.000 0.851 40 R HN 0.282 nan 8.270 nan 0.000 0.434 41 T N 1.494 115.951 114.554 -0.162 0.000 2.720 41 T HA -0.125 4.226 4.350 0.001 0.000 0.268 41 T C 1.768 176.278 174.700 -0.317 0.000 1.037 41 T CA 1.367 63.340 62.100 -0.212 0.000 1.144 41 T CB -0.142 68.595 68.868 -0.217 0.000 0.864 41 T HN 0.200 nan 8.240 nan 0.000 0.444 42 L N 0.425 121.379 121.223 -0.448 0.000 2.191 42 L HA -0.087 4.253 4.340 0.001 0.000 0.212 42 L C 2.679 179.139 176.870 -0.684 0.000 1.103 42 L CA 0.621 55.014 54.840 -0.745 0.000 0.769 42 L CB -0.622 40.733 42.059 -1.173 0.000 0.908 42 L HN 0.409 nan 8.230 nan 0.000 0.438 43 C N -0.232 118.811 119.300 -0.429 0.000 2.450 43 C HA -0.096 4.365 4.460 0.001 0.000 0.279 43 C C 2.508 177.374 174.990 -0.207 0.000 1.335 43 C CA 0.500 59.390 59.018 -0.213 0.000 1.749 43 C CB -0.608 27.014 27.740 -0.197 0.000 1.963 43 C HN 0.510 nan 8.230 nan 0.000 0.501 44 E N -0.058 120.018 120.200 -0.207 0.000 2.318 44 E HA 0.021 4.371 4.350 0.001 0.000 0.193 44 E C 0.992 177.499 176.600 -0.156 0.000 0.998 44 E CA 0.118 56.427 56.400 -0.152 0.000 0.859 44 E CB 0.153 29.781 29.700 -0.120 0.000 0.812 44 E HN 0.593 nan 8.360 nan 0.000 0.492 45 R N 1.818 122.190 120.500 -0.212 0.000 2.707 45 R HA 0.133 4.474 4.340 0.001 0.000 0.270 45 R C -2.109 174.085 176.300 -0.177 0.000 1.083 45 R CA -1.376 54.602 56.100 -0.202 0.000 1.182 45 R CB -0.048 30.092 30.300 -0.266 0.000 1.084 45 R HN 0.003 nan 8.270 nan 0.000 0.528 46 P HA 0.103 nan 4.420 nan 0.000 0.274 46 P C -0.844 176.384 177.300 -0.119 0.000 1.256 46 P CA -0.344 62.693 63.100 -0.106 0.000 0.795 46 P CB 0.283 31.939 31.700 -0.074 0.000 1.038 47 K N -0.080 120.272 120.400 -0.080 0.000 2.561 47 K HA 0.284 4.605 4.320 0.001 0.000 0.280 47 K C 1.408 177.984 176.600 -0.040 0.000 0.975 47 K CA 0.500 56.752 56.287 -0.057 0.000 1.024 47 K CB -1.704 30.779 32.500 -0.029 0.000 0.883 47 K HN 0.941 nan 8.250 nan 0.000 0.496 48 G N 0.224 109.022 108.800 -0.003 0.000 2.234 48 G HA2 -0.223 3.737 3.960 0.001 0.000 0.260 48 G HA3 -0.223 3.737 3.960 0.001 0.000 0.260 48 G C 0.643 175.571 174.900 0.046 0.000 0.987 48 G CA 0.614 45.755 45.100 0.068 0.000 0.625 48 G HN 0.752 nan 8.290 nan 0.000 0.532 49 E N 0.293 120.405 120.200 -0.148 0.000 2.630 49 E HA 0.432 4.783 4.350 0.001 0.000 0.218 49 E C 1.080 177.277 176.600 -0.672 0.000 0.977 49 E CA 0.820 57.073 56.400 -0.245 0.000 1.038 49 E CB 1.152 30.757 29.700 -0.159 0.000 1.051 49 E HN 0.920 nan 8.360 nan 0.000 0.487 50 G N -0.442 107.809 108.800 -0.914 0.000 2.500 50 G HA2 0.122 4.083 3.960 0.001 0.000 0.299 50 G HA3 0.122 4.083 3.960 0.001 0.000 0.299 50 G C -0.609 173.856 174.900 -0.726 0.000 1.242 50 G CA -0.603 43.840 45.100 -1.095 0.000 0.859 50 G HN -0.077 nan 8.290 nan 0.000 0.481 51 Y N 0.507 120.573 120.300 -0.391 0.000 2.516 51 Y HA 0.243 4.794 4.550 0.000 0.000 0.291 51 Y C 1.826 177.610 175.900 -0.194 0.000 1.131 51 Y CA 0.180 58.137 58.100 -0.238 0.000 1.281 51 Y CB -0.029 38.282 38.460 -0.250 0.000 1.013 51 Y HN 0.254 nan 8.280 nan 0.000 0.554 52 K N 0.504 120.878 120.400 -0.044 0.000 2.436 52 K HA 0.214 4.534 4.320 0.001 0.000 0.282 52 K C 1.117 177.705 176.600 -0.019 0.000 1.044 52 K CA 1.008 57.269 56.287 -0.043 0.000 1.028 52 K CB -0.272 32.189 32.500 -0.064 0.000 0.919 52 K HN 0.503 nan 8.250 nan 0.000 0.474 53 G N 2.445 111.235 108.800 -0.017 0.000 2.159 53 G HA2 -0.308 3.652 3.960 0.001 0.000 0.256 53 G HA3 -0.308 3.652 3.960 0.001 0.000 0.256 53 G C 0.059 174.980 174.900 0.035 0.000 0.977 53 G CA 0.477 45.573 45.100 -0.006 0.000 0.652 53 G HN 0.819 nan 8.290 nan 0.000 0.531 54 S N -0.548 115.189 115.700 0.062 0.000 2.713 54 S HA 0.853 5.324 4.470 0.001 0.000 0.277 54 S C 0.298 174.914 174.600 0.027 0.000 1.168 54 S CA 0.680 58.959 58.200 0.133 0.000 0.994 54 S CB 1.991 65.317 63.200 0.209 0.000 1.054 54 S HN 1.670 nan 8.310 nan 0.000 0.555 55 T N -2.160 112.425 114.554 0.052 0.000 2.916 55 T HA 0.661 5.012 4.350 0.001 0.000 0.292 55 T C -1.021 173.596 174.700 -0.137 0.000 1.064 55 T CA -0.821 61.294 62.100 0.024 0.000 1.011 55 T CB 0.574 69.511 68.868 0.115 0.000 1.152 55 T HN 0.428 nan 8.240 nan 0.000 0.510 56 F N 3.014 122.971 119.950 0.012 0.000 2.368 56 F HA 0.276 4.804 4.527 0.000 0.000 0.362 56 F C 1.933 177.718 175.800 -0.024 0.000 1.137 56 F CA -0.562 57.403 58.000 -0.058 0.000 1.161 56 F CB 0.524 39.489 39.000 -0.057 0.000 1.265 56 F HN 0.798 nan 8.300 nan 0.000 0.530 57 H N 2.287 121.397 119.070 0.067 0.000 2.553 57 H HA 0.233 4.790 4.556 0.001 0.000 0.265 57 H C 0.247 175.615 175.328 0.067 0.000 0.964 57 H CA -0.061 56.027 56.048 0.067 0.000 1.156 57 H CB 0.474 30.257 29.762 0.036 0.000 1.411 57 H HN 0.502 nan 8.280 nan 0.000 0.558 58 R N 1.177 121.473 120.500 -0.340 0.000 2.539 58 R HA 0.446 4.786 4.340 0.001 0.000 0.295 58 R C -1.838 174.402 176.300 -0.101 0.000 1.138 58 R CA -0.423 55.574 56.100 -0.171 0.000 0.936 58 R CB 1.035 31.199 30.300 -0.227 0.000 1.182 58 R HN 0.135 nan 8.270 nan 0.000 0.459 59 I N 6.695 127.258 120.570 -0.012 0.000 2.439 59 I HA 0.377 4.547 4.170 0.001 0.000 0.283 59 I C -0.433 175.700 176.117 0.026 0.000 1.023 59 I CA -0.703 60.599 61.300 0.003 0.000 1.100 59 I CB 2.012 40.033 38.000 0.035 0.000 1.238 59 I HN 0.503 nan 8.210 nan 0.000 0.445 60 I N 7.834 128.420 120.570 0.028 0.000 2.437 60 I HA 0.321 4.492 4.170 0.001 0.000 0.279 60 I C -2.398 173.786 176.117 0.112 0.000 1.028 60 I CA -1.974 59.385 61.300 0.098 0.000 1.142 60 I CB 1.538 39.670 38.000 0.220 0.000 1.266 60 I HN 0.160 nan 8.210 nan 0.000 0.461 61 P HA 0.027 nan 4.420 nan 0.000 0.262 61 P C 0.994 178.370 177.300 0.127 0.000 1.182 61 P CA 0.891 64.041 63.100 0.084 0.000 0.761 61 P CB 0.630 32.362 31.700 0.054 0.000 0.795 62 G N 1.460 110.344 108.800 0.140 0.000 2.176 62 G HA2 -0.336 3.624 3.960 0.001 0.000 0.253 62 G HA3 -0.336 3.624 3.960 0.001 0.000 0.253 62 G C 0.279 175.344 174.900 0.276 0.000 0.979 62 G CA 0.316 45.519 45.100 0.171 0.000 0.641 62 G HN 0.526 nan 8.290 nan 0.000 0.530 63 F N 0.471 120.463 119.950 0.070 0.000 2.043 63 F HA 0.734 5.261 4.527 0.001 0.000 0.236 63 F C 0.398 176.225 175.800 0.046 0.000 1.117 63 F CA 1.504 59.554 58.000 0.084 0.000 1.263 63 F CB 0.205 39.255 39.000 0.083 0.000 1.642 63 F HN 0.549 nan 8.300 nan 0.000 0.518 64 M N 0.858 120.263 119.600 -0.325 0.000 2.895 64 M HA 0.557 5.037 4.480 0.001 0.000 0.271 64 M C -1.873 174.297 176.300 -0.217 0.000 1.174 64 M CA -1.052 54.028 55.300 -0.366 0.000 0.816 64 M CB 1.806 34.009 32.600 -0.662 0.000 1.647 64 M HN 0.227 nan 8.290 nan 0.000 0.506 65 V N -0.808 119.054 119.914 -0.088 0.000 2.604 65 V HA 0.889 5.009 4.120 0.001 0.000 0.305 65 V C -1.150 175.010 176.094 0.111 0.000 1.043 65 V CA -0.236 62.056 62.300 -0.012 0.000 0.888 65 V CB 1.673 33.456 31.823 -0.066 0.000 0.995 65 V HN 1.169 nan 8.190 nan 0.000 0.429 66 Q N 2.371 122.190 119.800 0.031 0.000 2.347 66 Q HA 0.799 5.139 4.340 0.001 0.000 0.271 66 Q C -0.394 175.338 176.000 -0.446 0.000 1.064 66 Q CA -0.050 55.639 55.803 -0.192 0.000 0.800 66 Q CB 2.320 30.887 28.738 -0.284 0.000 1.304 66 Q HN 1.262 nan 8.270 nan 0.000 0.438 67 G N -0.154 108.122 108.800 -0.873 0.000 2.911 67 G HA2 0.606 4.567 3.960 0.001 0.000 0.299 67 G HA3 0.606 4.567 3.960 0.001 0.000 0.299 67 G C 0.160 174.603 174.900 -0.761 0.000 1.283 67 G CA -0.159 44.411 45.100 -0.883 0.000 0.805 67 G HN 1.198 nan 8.290 nan 0.000 0.548 68 G N -0.729 107.861 108.800 -0.350 0.000 2.176 68 G HA2 -0.203 3.757 3.960 0.001 0.000 0.232 68 G HA3 -0.203 3.757 3.960 0.001 0.000 0.232 68 G C 0.177 175.264 174.900 0.312 0.000 0.986 68 G CA 0.708 45.943 45.100 0.226 0.000 0.643 68 G HN 0.933 nan 8.290 nan 0.000 0.522 69 D N 0.841 121.295 120.400 0.089 0.000 2.558 69 D HA 0.371 5.012 4.640 0.001 0.000 0.221 69 D C 1.370 177.545 176.300 -0.208 0.000 1.143 69 D CA -0.761 53.172 54.000 -0.112 0.000 1.010 69 D CB -0.644 39.977 40.800 -0.298 0.000 1.068 69 D HN 0.581 nan 8.370 nan 0.000 0.511 70 Y N 0.621 120.858 120.300 -0.105 0.000 2.490 70 Y HA 0.137 4.687 4.550 0.001 0.000 0.281 70 Y C 1.693 177.406 175.900 -0.312 0.000 1.174 70 Y CA 0.569 58.590 58.100 -0.132 0.000 1.295 70 Y CB -0.242 38.243 38.460 0.042 0.000 1.062 70 Y HN 0.139 nan 8.280 nan 0.000 0.522 71 T N -3.650 110.495 114.554 -0.681 0.000 3.042 71 T HA 0.442 4.792 4.350 0.001 0.000 0.245 71 T C 1.589 176.003 174.700 -0.475 0.000 1.029 71 T CA 0.503 62.312 62.100 -0.484 0.000 1.120 71 T CB -0.184 68.419 68.868 -0.441 0.000 0.917 71 T HN 0.292 nan 8.240 nan 0.000 0.467 72 A N 0.173 122.658 122.820 -0.557 0.000 2.287 72 A HA 0.333 4.654 4.320 0.001 0.000 0.214 72 A C 0.748 178.179 177.584 -0.254 0.000 1.228 72 A CA 0.230 52.077 52.037 -0.316 0.000 0.939 72 A CB -0.291 18.585 19.000 -0.206 0.000 0.992 72 A HN 0.594 nan 8.150 nan 0.000 0.502 73 H N -0.086 118.898 119.070 -0.143 0.000 2.958 73 H HA -0.172 4.384 4.556 0.001 0.000 0.274 73 H C 0.254 175.447 175.328 -0.224 0.000 1.184 73 H CA 1.331 57.299 56.048 -0.134 0.000 1.143 73 H CB -1.918 27.818 29.762 -0.044 0.000 1.297 73 H HN 0.852 nan 8.280 nan 0.000 0.356 74 N N -1.776 116.718 118.700 -0.344 0.000 2.036 74 N HA 0.249 4.989 4.740 0.001 0.000 0.228 74 N C 1.411 176.637 175.510 -0.474 0.000 1.368 74 N CA 0.850 53.706 53.050 -0.324 0.000 0.846 74 N CB 0.706 39.133 38.487 -0.100 0.000 1.145 74 N HN 0.366 nan 8.380 nan 0.000 0.502 75 G N -0.048 108.316 108.800 -0.726 0.000 2.195 75 G HA2 -0.325 3.635 3.960 0.001 0.000 0.224 75 G HA3 -0.325 3.635 3.960 0.001 0.000 0.224 75 G C 0.917 175.741 174.900 -0.127 0.000 0.990 75 G CA 0.742 45.666 45.100 -0.294 0.000 0.639 75 G HN 0.750 nan 8.290 nan 0.000 0.514 76 T N -1.540 112.923 114.554 -0.152 0.000 3.060 76 T HA 0.564 4.914 4.350 0.001 0.000 0.249 76 T C 1.403 176.039 174.700 -0.106 0.000 1.079 76 T CA 1.267 63.313 62.100 -0.091 0.000 1.013 76 T CB 0.894 69.719 68.868 -0.073 0.000 0.975 76 T HN 1.365 nan 8.240 nan 0.000 0.518 77 G N -0.124 108.578 108.800 -0.164 0.000 3.211 77 G HA2 0.648 4.609 3.960 0.001 0.000 0.167 77 G HA3 0.648 4.609 3.960 0.001 0.000 0.167 77 G C 0.208 174.984 174.900 -0.206 0.000 1.212 77 G CA -0.451 44.531 45.100 -0.197 0.000 0.928 77 G HN 1.095 nan 8.290 nan 0.000 0.607 78 G N -3.350 105.236 108.800 -0.357 0.000 2.712 78 G HA2 0.567 4.527 3.960 0.001 0.000 0.686 78 G HA3 0.567 4.527 3.960 0.001 0.000 0.686 78 G C -0.540 174.205 174.900 -0.259 0.000 1.321 78 G CA 0.392 45.237 45.100 -0.424 0.000 0.813 78 G HN 2.082 nan 8.290 nan 0.000 0.599 79 R N -0.147 120.248 120.500 -0.176 0.000 2.515 79 R HA 0.995 5.335 4.340 0.001 0.000 0.278 79 R C 0.573 176.967 176.300 0.157 0.000 1.107 79 R CA 0.741 56.853 56.100 0.019 0.000 0.945 79 R CB 0.686 30.982 30.300 -0.007 0.000 1.219 79 R HN 2.501 nan 8.270 nan 0.000 0.434 80 S N 0.958 116.760 115.700 0.170 0.000 2.596 80 S HA 0.269 4.740 4.470 0.001 0.000 0.260 80 S C 1.528 176.073 174.600 -0.093 0.000 1.336 80 S CA 0.103 58.370 58.200 0.111 0.000 0.993 80 S CB 0.256 63.644 63.200 0.313 0.000 0.923 80 S HN 1.475 nan 8.310 nan 0.000 0.567 81 I N -1.868 118.468 120.570 -0.389 0.000 3.001 81 I HA 0.002 4.172 4.170 0.001 0.000 0.268 81 I C 1.015 176.882 176.117 -0.416 0.000 1.267 81 I CA 0.782 61.817 61.300 -0.442 0.000 1.472 81 I CB -0.584 37.074 38.000 -0.570 0.000 1.089 81 I HN 0.604 nan 8.210 nan 0.000 0.468 82 Y N 2.278 122.525 120.300 -0.090 0.000 2.546 82 Y HA 0.359 4.909 4.550 0.001 0.000 0.287 82 Y C 2.165 178.060 175.900 -0.007 0.000 1.158 82 Y CA 0.116 58.173 58.100 -0.072 0.000 1.307 82 Y CB -0.433 37.953 38.460 -0.123 0.000 1.036 82 Y HN 0.411 nan 8.280 nan 0.000 0.532 83 G N -0.430 108.430 108.800 0.101 0.000 2.254 83 G HA2 -0.210 3.750 3.960 0.001 0.000 0.225 83 G HA3 -0.210 3.750 3.960 0.001 0.000 0.225 83 G C 0.237 175.196 174.900 0.098 0.000 1.003 83 G CA 0.254 45.401 45.100 0.079 0.000 0.622 83 G HN 0.455 nan 8.290 nan 0.000 0.507 84 E N -0.693 119.600 120.200 0.154 0.000 2.377 84 E HA 0.480 4.831 4.350 0.001 0.000 0.266 84 E C -0.888 175.856 176.600 0.239 0.000 1.111 84 E CA -1.175 55.318 56.400 0.153 0.000 0.889 84 E CB 0.282 30.044 29.700 0.104 0.000 1.644 84 E HN 0.149 nan 8.360 nan 0.000 0.464 85 K N 0.773 121.282 120.400 0.181 0.000 2.550 85 K HA 0.116 4.436 4.320 0.001 0.000 0.280 85 K C -0.313 176.437 176.600 0.250 0.000 0.987 85 K CA 0.670 57.061 56.287 0.173 0.000 1.048 85 K CB -0.247 32.305 32.500 0.087 0.000 0.879 85 K HN 0.343 nan 8.250 nan 0.000 0.491 86 F N 0.951 120.971 119.950 0.117 0.000 2.579 86 F HA 0.621 5.148 4.527 0.000 0.000 0.324 86 F C -2.750 173.104 175.800 0.089 0.000 1.058 86 F CA -3.577 54.471 58.000 0.080 0.000 0.944 86 F CB 0.829 39.890 39.000 0.101 0.000 1.245 86 F HN 0.275 nan 8.300 nan 0.000 0.477 87 P HA 0.049 nan 4.420 nan 0.000 0.270 87 P C -1.032 176.349 177.300 0.135 0.000 1.223 87 P CA -0.082 63.106 63.100 0.148 0.000 0.785 87 P CB 0.506 32.184 31.700 -0.036 0.000 0.923 88 D N 1.648 122.206 120.400 0.263 0.000 2.363 88 D HA -0.054 4.586 4.640 0.001 0.000 0.263 88 D C 1.170 177.394 176.300 -0.126 0.000 1.258 88 D CA 0.447 54.394 54.000 -0.088 0.000 0.907 88 D CB 0.437 41.071 40.800 -0.277 0.000 1.107 88 D HN 0.515 nan 8.370 nan 0.000 0.495 89 E N 2.796 122.929 120.200 -0.111 0.000 2.047 89 E HA -0.205 4.146 4.350 0.001 0.000 0.191 89 E C 0.044 176.553 176.600 -0.151 0.000 0.987 89 E CA 0.960 57.322 56.400 -0.063 0.000 0.799 89 E CB 0.325 30.037 29.700 0.021 0.000 0.752 89 E HN 0.640 nan 8.360 nan 0.000 0.449 90 N N -2.773 115.754 118.700 -0.288 0.000 3.355 90 N HA 0.101 4.842 4.740 0.001 0.000 0.238 90 N C -1.460 173.765 175.510 -0.476 0.000 1.466 90 N CA -0.681 52.175 53.050 -0.323 0.000 0.882 90 N CB -0.017 38.410 38.487 -0.100 0.000 1.406 90 N HN -0.061 nan 8.380 nan 0.000 0.500 91 F N -0.647 119.334 119.950 0.052 0.000 2.879 91 F HA 0.451 4.978 4.527 0.000 0.000 0.354 91 F C 1.567 177.388 175.800 0.036 0.000 1.291 91 F CA -0.679 57.351 58.000 0.050 0.000 1.238 91 F CB 0.497 39.530 39.000 0.056 0.000 1.005 91 F HN 0.791 nan 8.300 nan 0.000 0.508 92 E N 0.700 120.977 120.200 0.129 0.000 2.106 92 E HA -0.039 4.311 4.350 0.001 0.000 0.192 92 E C 0.402 177.042 176.600 0.067 0.000 0.984 92 E CA 0.770 57.221 56.400 0.086 0.000 0.806 92 E CB 0.316 30.043 29.700 0.045 0.000 0.750 92 E HN 0.365 nan 8.360 nan 0.000 0.458 93 L N 1.205 122.459 121.223 0.052 0.000 2.357 93 L HA 0.363 4.704 4.340 0.001 0.000 0.273 93 L C -0.183 176.675 176.870 -0.020 0.000 1.080 93 L CA -0.736 54.103 54.840 -0.002 0.000 0.803 93 L CB 1.218 43.250 42.059 -0.045 0.000 1.174 93 L HN -0.137 nan 8.230 nan 0.000 0.443 94 K N -0.431 119.934 120.400 -0.058 0.000 2.350 94 K HA 0.406 4.726 4.320 0.001 0.000 0.241 94 K C -0.969 175.554 176.600 -0.128 0.000 0.994 94 K CA -0.804 55.464 56.287 -0.033 0.000 0.839 94 K CB 1.115 33.635 32.500 0.033 0.000 1.244 94 K HN 0.307 nan 8.250 nan 0.000 0.443 95 H N 0.221 119.277 119.070 -0.023 0.000 2.923 95 H HA 0.111 4.668 4.556 0.001 0.000 0.251 95 H C 0.472 175.765 175.328 -0.059 0.000 1.741 95 H CA 0.030 56.043 56.048 -0.057 0.000 1.387 95 H CB -0.205 29.509 29.762 -0.080 0.000 1.740 95 H HN 0.607 nan 8.280 nan 0.000 0.544 96 T N -1.113 113.453 114.554 0.020 0.000 3.065 96 T HA 0.084 4.435 4.350 0.001 0.000 0.252 96 T C 0.620 175.330 174.700 0.017 0.000 1.099 96 T CA -0.139 61.972 62.100 0.018 0.000 1.063 96 T CB 0.267 69.135 68.868 -0.000 0.000 0.948 96 T HN 0.594 nan 8.240 nan 0.000 0.506 97 K N 0.717 121.124 120.400 0.011 0.000 2.672 97 K HA 0.334 4.655 4.320 0.001 0.000 0.295 97 K C -1.298 175.309 176.600 0.011 0.000 1.042 97 K CA -1.241 55.054 56.287 0.015 0.000 0.869 97 K CB 0.884 33.386 32.500 0.003 0.000 1.541 97 K HN 0.226 nan 8.250 nan 0.000 0.396 98 E N 0.042 120.256 120.200 0.024 0.000 2.415 98 E HA 0.272 4.623 4.350 0.001 0.000 0.262 98 E C 0.555 177.140 176.600 -0.025 0.000 1.038 98 E CA 0.412 56.819 56.400 0.013 0.000 0.921 98 E CB 0.231 29.963 29.700 0.054 0.000 0.950 98 E HN 0.939 nan 8.360 nan 0.000 0.438 99 G N 2.858 111.622 108.800 -0.059 0.000 2.141 99 G HA2 -0.199 3.762 3.960 0.001 0.000 0.242 99 G HA3 -0.199 3.762 3.960 0.001 0.000 0.242 99 G C 0.064 174.885 174.900 -0.131 0.000 0.982 99 G CA 0.015 45.063 45.100 -0.087 0.000 0.662 99 G HN 0.477 nan 8.290 nan 0.000 0.527 100 I N 0.566 121.053 120.570 -0.138 0.000 2.474 100 I HA 0.491 4.662 4.170 0.001 0.000 0.287 100 I C 0.321 176.235 176.117 -0.340 0.000 1.048 100 I CA -0.901 60.260 61.300 -0.231 0.000 1.383 100 I CB 1.336 39.216 38.000 -0.200 0.000 1.412 100 I HN 0.113 nan 8.210 nan 0.000 0.531 101 L N 6.314 127.225 121.223 -0.521 0.000 2.305 101 L HA 0.527 4.868 4.340 0.001 0.000 0.284 101 L C -0.245 176.044 176.870 -0.968 0.000 1.013 101 L CA 0.373 54.763 54.840 -0.750 0.000 0.819 101 L CB 1.340 42.817 42.059 -0.970 0.000 1.227 101 L HN 0.649 nan 8.230 nan 0.000 0.417 102 S N 5.110 120.303 115.700 -0.845 0.000 2.564 102 S HA 0.697 5.168 4.470 0.001 0.000 0.274 102 S C -0.844 173.684 174.600 -0.120 0.000 1.124 102 S CA -0.855 57.015 58.200 -0.550 0.000 0.869 102 S CB 1.133 63.883 63.200 -0.750 0.000 1.105 102 S HN 0.535 nan 8.310 nan 0.000 0.472 103 M N 3.282 123.100 119.600 0.362 0.000 2.188 103 M HA 0.379 4.859 4.480 0.001 0.000 0.354 103 M C 0.584 177.276 176.300 0.653 0.000 1.342 103 M CA -0.248 55.337 55.300 0.475 0.000 1.117 103 M CB 0.234 33.025 32.600 0.319 0.000 1.670 103 M HN 0.799 nan 8.290 nan 0.000 0.466 104 A N 4.767 127.959 122.820 0.620 0.000 2.351 104 A HA 0.593 4.913 4.320 0.001 0.000 0.257 104 A C 0.213 178.027 177.584 0.384 0.000 1.087 104 A CA -0.285 52.084 52.037 0.552 0.000 0.798 104 A CB 0.194 19.406 19.000 0.354 0.000 1.033 104 A HN 0.978 nan 8.150 nan 0.000 0.488 105 N N -2.279 116.616 118.700 0.326 0.000 3.179 105 N HA 0.362 5.103 4.740 0.001 0.000 0.250 105 N C -0.765 174.824 175.510 0.132 0.000 1.507 105 N CA -0.036 53.113 53.050 0.165 0.000 0.883 105 N CB 0.589 39.120 38.487 0.074 0.000 1.435 105 N HN 0.883 nan 8.380 nan 0.000 0.532 106 C N -2.025 117.317 119.300 0.070 0.000 2.751 106 C HA 0.977 5.437 4.460 0.001 0.000 0.248 106 C C 0.705 175.711 174.990 0.027 0.000 1.710 106 C CA -0.140 58.913 59.018 0.057 0.000 1.676 106 C CB -1.169 26.601 27.740 0.050 0.000 3.106 106 C HN 1.193 nan 8.230 nan 0.000 0.502 107 G N 0.348 109.147 108.800 -0.003 0.000 2.355 107 G HA2 0.512 4.473 3.960 0.001 0.000 0.619 107 G HA3 0.512 4.473 3.960 0.001 0.000 0.619 107 G C -0.318 174.546 174.900 -0.059 0.000 1.337 107 G CA -0.221 44.862 45.100 -0.029 0.000 0.993 107 G HN 1.618 nan 8.290 nan 0.000 0.599 108 A N 0.232 123.003 122.820 -0.083 0.000 2.565 108 A HA 0.468 4.788 4.320 0.001 0.000 0.237 108 A C 1.235 178.757 177.584 -0.102 0.000 1.053 108 A CA 1.463 53.387 52.037 -0.188 0.000 0.755 108 A CB -0.492 18.372 19.000 -0.225 0.000 0.980 108 A HN 2.180 nan 8.150 nan 0.000 0.506 109 H N 0.854 119.926 119.070 0.003 0.000 2.770 109 H HA -0.139 4.417 4.556 0.000 0.000 0.309 109 H C 0.838 176.135 175.328 -0.051 0.000 1.206 109 H CA 1.460 57.487 56.048 -0.035 0.000 1.147 109 H CB -2.242 27.517 29.762 -0.005 0.000 1.422 109 H HN 1.054 nan 8.280 nan 0.000 0.420 110 T N -3.064 111.490 114.554 0.001 0.000 3.339 110 T HA 0.128 4.478 4.350 0.001 0.000 0.292 110 T C 0.434 175.091 174.700 -0.072 0.000 1.012 110 T CA -0.671 61.423 62.100 -0.011 0.000 0.937 110 T CB 0.480 69.358 68.868 0.016 0.000 1.164 110 T HN 0.170 nan 8.240 nan 0.000 0.509 111 N N 1.603 120.149 118.700 -0.257 0.000 2.454 111 N HA 0.317 5.057 4.740 0.001 0.000 0.260 111 N C 0.818 176.209 175.510 -0.198 0.000 1.218 111 N CA 0.648 53.441 53.050 -0.427 0.000 0.904 111 N CB 1.530 39.263 38.487 -1.257 0.000 1.065 111 N HN 0.602 nan 8.380 nan 0.000 0.462 112 G N 0.472 109.314 108.800 0.069 0.000 2.667 112 G HA2 0.068 4.028 3.960 0.001 0.000 0.209 112 G HA3 0.068 4.028 3.960 0.001 0.000 0.209 112 G C 0.555 175.666 174.900 0.351 0.000 1.963 112 G CA 0.092 45.329 45.100 0.228 0.000 0.728 112 G HN 0.537 nan 8.290 nan 0.000 0.807 113 S N -0.842 115.057 115.700 0.333 0.000 2.728 113 S HA 0.300 4.770 4.470 0.001 0.000 0.257 113 S C 0.455 175.431 174.600 0.628 0.000 1.060 113 S CA -0.189 58.308 58.200 0.496 0.000 1.126 113 S CB 0.293 63.808 63.200 0.526 0.000 1.099 113 S HN 0.384 nan 8.310 nan 0.000 0.617 114 Q N 1.288 121.337 119.800 0.416 0.000 2.327 114 Q HA 0.572 4.913 4.340 0.001 0.000 0.254 114 Q C -0.856 175.400 176.000 0.427 0.000 0.952 114 Q CA -0.284 55.712 55.803 0.321 0.000 0.884 114 Q CB 0.751 29.610 28.738 0.202 0.000 1.224 114 Q HN 0.649 nan 8.270 nan 0.000 0.422 115 F N -0.143 120.010 119.950 0.338 0.000 2.643 115 F HA 0.785 5.313 4.527 0.001 0.000 0.314 115 F C -1.316 174.673 175.800 0.316 0.000 1.096 115 F CA -1.647 56.555 58.000 0.337 0.000 0.953 115 F CB 1.065 40.304 39.000 0.398 0.000 1.345 115 F HN 0.445 nan 8.300 nan 0.000 0.468 116 F N -0.229 119.857 119.950 0.226 0.000 2.629 116 F HA 0.883 5.410 4.527 0.001 0.000 0.316 116 F C -1.742 174.150 175.800 0.153 0.000 1.081 116 F CA -1.682 56.362 58.000 0.072 0.000 0.954 116 F CB 1.734 40.658 39.000 -0.126 0.000 1.337 116 F HN 0.469 nan 8.300 nan 0.000 0.474 117 I N 1.776 122.493 120.570 0.245 0.000 2.465 117 I HA 0.361 4.531 4.170 0.001 0.000 0.291 117 I C -0.269 175.887 176.117 0.066 0.000 1.014 117 I CA -0.887 60.456 61.300 0.071 0.000 1.093 117 I CB 2.537 40.599 38.000 0.103 0.000 1.267 117 I HN 0.858 nan 8.210 nan 0.000 0.431 118 T N 3.525 118.092 114.554 0.023 0.000 2.910 118 T HA 0.444 4.794 4.350 0.001 0.000 0.293 118 T C 0.512 175.195 174.700 -0.028 0.000 1.015 118 T CA -0.593 61.529 62.100 0.037 0.000 1.094 118 T CB 1.334 70.244 68.868 0.069 0.000 0.968 118 T HN 0.488 nan 8.240 nan 0.000 0.521 119 L N 1.612 122.828 121.223 -0.012 0.000 2.700 119 L HA 0.482 4.823 4.340 0.001 0.000 0.234 119 L C 1.175 178.096 176.870 0.085 0.000 1.156 119 L CA -0.209 54.625 54.840 -0.009 0.000 0.946 119 L CB -0.352 41.712 42.059 0.008 0.000 1.216 119 L HN 1.092 nan 8.230 nan 0.000 0.493 120 G N -0.478 108.373 108.800 0.085 0.000 2.349 120 G HA2 0.118 4.078 3.960 0.001 0.000 0.294 120 G HA3 0.118 4.078 3.960 0.001 0.000 0.294 120 G C -1.646 173.297 174.900 0.071 0.000 1.380 120 G CA -0.834 44.327 45.100 0.102 0.000 0.811 120 G HN -0.141 nan 8.290 nan 0.000 0.519 121 K N 0.014 120.453 120.400 0.066 0.000 2.451 121 K HA 0.396 4.717 4.320 0.001 0.000 0.280 121 K C 0.106 176.673 176.600 -0.055 0.000 1.020 121 K CA 0.818 57.124 56.287 0.031 0.000 1.008 121 K CB 0.228 32.762 32.500 0.057 0.000 0.917 121 K HN 0.671 nan 8.250 nan 0.000 0.478 122 T N 1.947 116.357 114.554 -0.240 0.000 3.504 122 T HA 0.049 4.400 4.350 0.001 0.000 0.286 122 T C 0.872 175.083 174.700 -0.814 0.000 1.530 122 T CA -0.843 60.706 62.100 -0.918 0.000 1.652 122 T CB 0.833 69.220 68.868 -0.803 0.000 0.895 122 T HN 0.694 nan 8.240 nan 0.000 0.674 123 Q N 1.263 120.872 119.800 -0.320 0.000 2.226 123 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 123 Q C 1.545 177.531 176.000 -0.023 0.000 0.975 123 Q CA 1.443 57.210 55.803 -0.060 0.000 0.866 123 Q CB -0.934 27.859 28.738 0.093 0.000 0.915 123 Q HN 0.980 nan 8.270 nan 0.000 0.440 124 W N 0.844 122.138 121.300 -0.010 0.000 2.632 124 W HA 0.144 4.805 4.660 0.001 0.000 0.248 124 W C 1.179 177.674 176.519 -0.040 0.000 1.259 124 W CA 0.126 57.452 57.345 -0.032 0.000 1.288 124 W CB -0.416 29.013 29.460 -0.052 0.000 1.136 124 W HN -0.043 nan 8.180 nan 0.000 0.640 125 L N 0.818 121.787 121.223 -0.423 0.000 2.529 125 L HA 0.109 4.449 4.340 0.001 0.000 0.223 125 L C 0.432 177.234 176.870 -0.113 0.000 1.113 125 L CA -0.098 54.540 54.840 -0.338 0.000 0.861 125 L CB -0.765 40.785 42.059 -0.848 0.000 1.012 125 L HN -0.219 nan 8.230 nan 0.000 0.461 126 D N 1.582 121.973 120.400 -0.014 0.000 2.443 126 D HA -0.007 4.633 4.640 0.001 0.000 0.239 126 D C 0.791 177.032 176.300 -0.100 0.000 1.136 126 D CA 0.443 54.520 54.000 0.127 0.000 0.879 126 D CB 0.740 41.605 40.800 0.108 0.000 1.195 126 D HN 0.158 nan 8.370 nan 0.000 0.443 127 E N -0.156 119.846 120.200 -0.330 0.000 3.799 127 E HA -0.324 4.027 4.350 0.001 0.000 0.320 127 E C 1.045 176.918 176.600 -1.212 0.000 0.760 127 E CA 1.448 57.200 56.400 -1.080 0.000 1.153 127 E CB -1.274 28.119 29.700 -0.512 0.000 1.589 127 E HN 0.558 nan 8.360 nan 0.000 0.448 128 K N 0.500 120.567 120.400 -0.555 0.000 2.387 128 K HA 0.127 4.447 4.320 0.001 0.000 0.197 128 K C 0.461 176.869 176.600 -0.319 0.000 1.127 128 K CA 0.890 56.961 56.287 -0.359 0.000 0.950 128 K CB 0.302 32.716 32.500 -0.144 0.000 1.017 128 K HN 0.281 nan 8.250 nan 0.000 0.519 129 H N -0.391 118.838 119.070 0.265 0.000 2.589 129 H HA 0.394 4.951 4.556 0.000 0.000 0.351 129 H C -1.226 174.447 175.328 0.574 0.000 1.074 129 H CA -1.118 55.211 56.048 0.468 0.000 1.203 129 H CB 2.094 32.198 29.762 0.570 0.000 1.558 129 H HN -0.018 nan 8.280 nan 0.000 0.522 130 V N 4.171 124.396 119.914 0.519 0.000 2.439 130 V HA -0.002 4.118 4.120 0.001 0.000 0.271 130 V C 0.618 176.880 176.094 0.280 0.000 1.040 130 V CA -0.375 62.130 62.300 0.340 0.000 1.002 130 V CB 0.624 32.523 31.823 0.127 0.000 1.000 130 V HN 0.413 nan 8.190 nan 0.000 0.477 131 V N 7.177 127.159 119.914 0.114 0.000 2.530 131 V HA 0.223 4.344 4.120 0.001 0.000 0.282 131 V C 0.544 176.662 176.094 0.041 0.000 1.048 131 V CA 0.210 62.447 62.300 -0.105 0.000 0.997 131 V CB 0.599 32.219 31.823 -0.337 0.000 0.987 131 V HN 0.933 nan 8.190 nan 0.000 0.477 132 F N 1.789 121.633 119.950 -0.176 0.000 2.856 132 F HA 0.814 5.341 4.527 0.000 0.000 0.338 132 F C 0.499 176.190 175.800 -0.183 0.000 1.100 132 F CA 0.107 58.021 58.000 -0.144 0.000 1.150 132 F CB 0.347 39.286 39.000 -0.101 0.000 1.101 132 F HN 0.617 nan 8.300 nan 0.000 0.548 133 G N 0.780 109.251 108.800 -0.548 0.000 2.428 133 G HA2 0.497 4.457 3.960 0.001 0.000 0.304 133 G HA3 0.497 4.457 3.960 0.001 0.000 0.304 133 G C -2.153 172.494 174.900 -0.422 0.000 1.303 133 G CA -0.417 44.418 45.100 -0.441 0.000 0.825 133 G HN 0.445 nan 8.290 nan 0.000 0.484 134 E N -1.520 118.491 120.200 -0.315 0.000 2.412 134 E HA 0.564 4.915 4.350 0.001 0.000 0.279 134 E C -1.431 175.053 176.600 -0.194 0.000 0.984 134 E CA -0.986 55.266 56.400 -0.247 0.000 0.788 134 E CB 2.000 31.597 29.700 -0.172 0.000 1.277 134 E HN 0.416 nan 8.360 nan 0.000 0.455 135 V N 2.324 122.144 119.914 -0.157 0.000 2.479 135 V HA 0.044 4.165 4.120 0.001 0.000 0.281 135 V C 1.065 177.115 176.094 -0.074 0.000 1.031 135 V CA 0.336 62.571 62.300 -0.109 0.000 1.038 135 V CB 0.861 32.636 31.823 -0.082 0.000 0.981 135 V HN 0.681 nan 8.190 nan 0.000 0.478 136 V N 1.458 121.337 119.914 -0.059 0.000 3.635 136 V HA 0.436 4.556 4.120 0.001 0.000 0.266 136 V C 0.463 176.546 176.094 -0.020 0.000 1.316 136 V CA 0.290 62.568 62.300 -0.037 0.000 1.060 136 V CB -0.154 31.648 31.823 -0.036 0.000 0.820 136 V HN 0.825 nan 8.190 nan 0.000 0.447 137 E N 0.238 120.429 120.200 -0.014 0.000 2.340 137 E HA 0.625 4.975 4.350 0.001 0.000 0.273 137 E C 0.338 176.943 176.600 0.008 0.000 0.891 137 E CA -0.578 55.821 56.400 -0.001 0.000 0.757 137 E CB 1.802 31.503 29.700 0.002 0.000 1.231 137 E HN 0.395 nan 8.360 nan 0.000 0.439 138 G N 1.689 110.499 108.800 0.017 0.000 2.149 138 G HA2 -0.316 3.644 3.960 0.001 0.000 0.235 138 G HA3 -0.316 3.644 3.960 0.001 0.000 0.235 138 G C 0.655 175.571 174.900 0.026 0.000 1.018 138 G CA 0.533 45.650 45.100 0.028 0.000 0.728 138 G HN 0.518 nan 8.290 nan 0.000 0.508 139 M N 1.627 121.242 119.600 0.026 0.000 2.202 139 M HA -0.027 4.453 4.480 0.001 0.000 0.262 139 M C 2.287 178.649 176.300 0.104 0.000 1.063 139 M CA 2.724 58.044 55.300 0.032 0.000 1.097 139 M CB -0.335 32.298 32.600 0.054 0.000 1.382 139 M HN 0.453 nan 8.290 nan 0.000 0.413 140 D N -1.060 119.414 120.400 0.122 0.000 2.218 140 D HA -0.133 4.507 4.640 0.001 0.000 0.204 140 D C 1.733 178.095 176.300 0.103 0.000 0.976 140 D CA 1.468 55.557 54.000 0.149 0.000 0.853 140 D CB -0.844 40.000 40.800 0.072 0.000 0.939 140 D HN 0.376 nan 8.370 nan 0.000 0.481 141 V N 0.779 120.724 119.914 0.052 0.000 2.453 141 V HA -0.173 3.947 4.120 0.001 0.000 0.247 141 V C 2.917 178.998 176.094 -0.020 0.000 1.048 141 V CA 0.927 63.241 62.300 0.024 0.000 1.049 141 V CB -0.142 31.698 31.823 0.029 0.000 0.672 141 V HN 0.101 nan 8.190 nan 0.000 0.457 142 V N -0.209 119.670 119.914 -0.058 0.000 2.332 142 V HA -0.279 3.842 4.120 0.001 0.000 0.248 142 V C 2.438 178.423 176.094 -0.181 0.000 1.055 142 V CA 2.056 64.258 62.300 -0.163 0.000 1.038 142 V CB -0.971 30.731 31.823 -0.202 0.000 0.651 142 V HN 0.607 nan 8.190 nan 0.000 0.450 143 H N 0.597 119.651 119.070 -0.026 0.000 2.387 143 H HA -0.095 4.461 4.556 0.000 0.000 0.299 143 H C 2.375 177.693 175.328 -0.017 0.000 1.090 143 H CA 1.508 57.544 56.048 -0.020 0.000 1.332 143 H CB -0.049 29.705 29.762 -0.014 0.000 1.386 143 H HN 0.473 nan 8.280 nan 0.000 0.516 144 K N 0.492 120.954 120.400 0.104 0.000 2.063 144 K HA -0.101 4.219 4.320 0.001 0.000 0.208 144 K C 2.320 179.008 176.600 0.147 0.000 1.048 144 K CA 1.082 57.426 56.287 0.095 0.000 0.928 144 K CB -0.059 32.498 32.500 0.095 0.000 0.713 144 K HN 0.174 nan 8.250 nan 0.000 0.442 145 I N 1.186 121.784 120.570 0.047 0.000 2.194 145 I HA -0.322 3.848 4.170 0.001 0.000 0.246 145 I C 2.492 178.659 176.117 0.083 0.000 1.093 145 I CA 1.253 62.559 61.300 0.009 0.000 1.355 145 I CB -0.454 37.367 38.000 -0.299 0.000 1.046 145 I HN 0.181 nan 8.210 nan 0.000 0.413 146 A N 0.414 123.241 122.820 0.013 0.000 1.972 146 A HA -0.197 4.123 4.320 0.001 0.000 0.219 146 A C 2.183 179.769 177.584 0.003 0.000 1.169 146 A CA 1.338 53.383 52.037 0.013 0.000 0.635 146 A CB -0.376 18.636 19.000 0.020 0.000 0.810 146 A HN 0.242 nan 8.150 nan 0.000 0.446 147 K N -1.102 119.271 120.400 -0.046 0.000 2.360 147 K HA -0.151 4.170 4.320 0.001 0.000 0.201 147 K C 0.422 176.790 176.600 -0.387 0.000 1.046 147 K CA 1.163 57.303 56.287 -0.244 0.000 0.940 147 K CB -0.356 31.899 32.500 -0.409 0.000 0.748 147 K HN 0.778 nan 8.250 nan 0.000 0.465 148 Y N -0.583 119.648 120.300 -0.115 0.000 2.555 148 Y HA 0.214 4.765 4.550 0.001 0.000 0.259 148 Y C 1.445 177.306 175.900 -0.065 0.000 1.179 148 Y CA -0.375 57.636 58.100 -0.148 0.000 1.230 148 Y CB 0.708 39.055 38.460 -0.188 0.000 1.146 148 Y HN -0.051 nan 8.280 nan 0.000 0.526 149 G N -0.180 108.656 108.800 0.061 0.000 2.990 149 G HA2 0.638 4.598 3.960 0.001 0.000 0.208 149 G HA3 0.638 4.598 3.960 0.001 0.000 0.208 149 G C -0.671 174.249 174.900 0.033 0.000 1.334 149 G CA -0.248 44.886 45.100 0.056 0.000 1.024 149 G HN 0.117 nan 8.290 nan 0.000 0.574 150 S N -4.302 111.422 115.700 0.041 0.000 2.615 150 S HA 0.568 5.038 4.470 0.001 0.000 0.268 150 S C 0.839 175.466 174.600 0.044 0.000 1.146 150 S CA 0.681 58.902 58.200 0.035 0.000 0.818 150 S CB 0.941 64.163 63.200 0.037 0.000 1.111 150 S HN 1.247 nan 8.310 nan 0.000 0.465 151 E N 1.280 121.501 120.200 0.035 0.000 2.097 151 E HA -0.173 4.177 4.350 0.001 0.000 0.196 151 E C 2.031 178.657 176.600 0.043 0.000 1.000 151 E CA 2.427 58.848 56.400 0.035 0.000 0.804 151 E CB -1.292 28.418 29.700 0.015 0.000 0.740 151 E HN 1.277 nan 8.360 nan 0.000 0.454 152 S N -2.208 113.516 115.700 0.040 0.000 2.496 152 S HA 0.362 4.833 4.470 0.001 0.000 0.224 152 S C 2.124 176.759 174.600 0.058 0.000 0.996 152 S CA 1.163 59.389 58.200 0.043 0.000 0.927 152 S CB 0.279 63.502 63.200 0.038 0.000 0.774 152 S HN 1.751 nan 8.310 nan 0.000 0.524 153 G N 0.406 109.243 108.800 0.062 0.000 2.213 153 G HA2 -0.245 3.715 3.960 0.001 0.000 0.236 153 G HA3 -0.245 3.715 3.960 0.001 0.000 0.236 153 G C -0.075 174.864 174.900 0.065 0.000 0.991 153 G CA 0.024 45.161 45.100 0.061 0.000 0.629 153 G HN 0.601 nan 8.290 nan 0.000 0.517 154 Q N 0.292 120.133 119.800 0.069 0.000 2.361 154 Q HA 0.442 4.782 4.340 0.001 0.000 0.276 154 Q C 0.329 176.383 176.000 0.090 0.000 1.022 154 Q CA 0.059 55.910 55.803 0.080 0.000 0.898 154 Q CB 1.634 30.415 28.738 0.070 0.000 1.246 154 Q HN 0.225 nan 8.270 nan 0.000 0.410 155 V N 3.040 123.020 119.914 0.111 0.000 2.509 155 V HA 0.098 4.218 4.120 0.001 0.000 0.284 155 V C 0.313 176.501 176.094 0.157 0.000 1.047 155 V CA -0.580 61.803 62.300 0.137 0.000 0.952 155 V CB 1.297 33.212 31.823 0.153 0.000 0.988 155 V HN 0.682 nan 8.190 nan 0.000 0.469 156 K N 3.052 123.558 120.400 0.177 0.000 2.548 156 K HA 0.035 4.355 4.320 0.001 0.000 0.277 156 K C 0.517 177.293 176.600 0.293 0.000 1.001 156 K CA 0.473 56.884 56.287 0.207 0.000 1.102 156 K CB 0.039 32.643 32.500 0.173 0.000 0.848 156 K HN 0.843 nan 8.250 nan 0.000 0.487 157 K N 2.656 123.185 120.400 0.215 0.000 2.484 157 K HA 0.146 4.467 4.320 0.001 0.000 0.280 157 K C 1.155 177.868 176.600 0.188 0.000 1.013 157 K CA 0.381 56.767 56.287 0.165 0.000 1.029 157 K CB -0.342 32.224 32.500 0.110 0.000 0.902 157 K HN 0.956 nan 8.250 nan 0.000 0.481 158 G N 0.238 109.087 108.800 0.081 0.000 2.195 158 G HA2 -0.203 3.758 3.960 0.001 0.000 0.246 158 G HA3 -0.203 3.758 3.960 0.001 0.000 0.246 158 G C -0.044 174.697 174.900 -0.266 0.000 0.984 158 G CA 0.498 45.550 45.100 -0.079 0.000 0.633 158 G HN 0.846 nan 8.290 nan 0.000 0.525 159 Y N 0.242 120.582 120.300 0.066 0.000 2.387 159 Y HA 0.720 5.270 4.550 0.001 0.000 0.336 159 Y C 0.687 176.600 175.900 0.022 0.000 1.067 159 Y CA -0.856 57.271 58.100 0.045 0.000 1.114 159 Y CB 1.465 39.975 38.460 0.083 0.000 1.208 159 Y HN 0.218 nan 8.280 nan 0.000 0.458 160 R N 4.119 124.694 120.500 0.125 0.000 2.439 160 R HA 0.510 4.851 4.340 0.001 0.000 0.310 160 R C -1.807 174.544 176.300 0.086 0.000 0.955 160 R CA -0.575 55.578 56.100 0.089 0.000 0.853 160 R CB 0.637 30.957 30.300 0.033 0.000 1.171 160 R HN 0.610 nan 8.270 nan 0.000 0.449 161 I N 4.152 124.776 120.570 0.090 0.000 2.291 161 I HA 0.263 4.434 4.170 0.001 0.000 0.290 161 I C 0.032 176.261 176.117 0.188 0.000 1.050 161 I CA -0.108 61.239 61.300 0.078 0.000 1.245 161 I CB 0.967 38.994 38.000 0.045 0.000 1.405 161 I HN 0.734 nan 8.210 nan 0.000 0.478 162 E N 6.371 126.672 120.200 0.169 0.000 2.212 162 E HA 0.485 4.835 4.350 0.001 0.000 0.268 162 E C -0.784 175.912 176.600 0.159 0.000 0.902 162 E CA -0.774 55.702 56.400 0.128 0.000 0.779 162 E CB 2.090 31.828 29.700 0.064 0.000 1.172 162 E HN 0.452 nan 8.360 nan 0.000 0.409 163 I N 5.174 125.774 120.570 0.049 0.000 2.260 163 I HA 0.104 4.274 4.170 0.001 0.000 0.297 163 I C 1.302 177.429 176.117 0.017 0.000 1.143 163 I CA -0.112 61.189 61.300 0.001 0.000 1.271 163 I CB 0.302 38.127 38.000 -0.292 0.000 1.461 163 I HN 0.467 nan 8.210 nan 0.000 0.530 164 R N 3.422 123.961 120.500 0.066 0.000 2.115 164 R HA -0.014 4.326 4.340 0.001 0.000 0.226 164 R C 0.031 176.325 176.300 -0.010 0.000 1.100 164 R CA 1.442 57.503 56.100 -0.065 0.000 0.980 164 R CB -0.016 30.066 30.300 -0.363 0.000 0.875 164 R HN 0.599 nan 8.270 nan 0.000 0.445 165 D N -1.907 118.549 120.400 0.093 0.000 2.602 165 D HA 0.406 5.046 4.640 0.001 0.000 0.236 165 D C -1.517 174.863 176.300 0.134 0.000 1.209 165 D CA -0.293 53.773 54.000 0.110 0.000 0.831 165 D CB 1.710 42.613 40.800 0.172 0.000 1.478 165 D HN 0.227 nan 8.370 nan 0.000 0.438 166 C N 0.306 119.598 119.300 -0.013 0.000 3.312 166 C HA 1.105 5.565 4.460 0.001 0.000 0.332 166 C C 0.028 174.698 174.990 -0.534 0.000 1.340 166 C CA 0.013 58.864 59.018 -0.278 0.000 1.265 166 C CB 1.123 28.889 27.740 0.043 0.000 1.563 166 C HN 0.881 nan 8.230 nan 0.000 0.471 167 G N -0.267 107.989 108.800 -0.908 0.000 2.317 167 G HA2 0.556 4.516 3.960 0.001 0.000 0.293 167 G HA3 0.556 4.516 3.960 0.001 0.000 0.293 167 G C -2.056 172.642 174.900 -0.336 0.000 1.287 167 G CA -0.033 44.770 45.100 -0.495 0.000 0.850 167 G HN 1.484 nan 8.290 nan 0.000 0.515 168 V N 1.033 120.935 119.914 -0.021 0.000 2.472 168 V HA 0.464 4.584 4.120 0.001 0.000 0.290 168 V C 0.628 176.856 176.094 0.224 0.000 1.037 168 V CA -0.612 61.737 62.300 0.082 0.000 0.908 168 V CB 1.302 33.146 31.823 0.036 0.000 0.985 168 V HN 0.607 nan 8.190 nan 0.000 0.454 169 L N 5.070 126.428 121.223 0.226 0.000 2.455 169 L HA 0.569 4.910 4.340 0.001 0.000 0.272 169 L C 0.999 177.918 176.870 0.082 0.000 1.174 169 L CA 0.968 55.894 54.840 0.143 0.000 0.869 169 L CB -0.130 41.983 42.059 0.089 0.000 1.130 169 L HN 0.998 nan 8.230 nan 0.000 0.474 170 G N 0.000 108.836 108.800 0.060 0.000 5.446 170 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 170 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 170 G CA 0.000 45.123 45.100 0.039 0.000 0.502 170 G HN 0.000 nan 8.290 nan 0.000 0.925