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 2gw2_1_A DATA FIRST_RESID 7 DATA SEQUENCE RPRCFFDIAI NNQPAGRVVF ELFSDVCPKT CENFRCLCTG EKGTGKSTQK DATA SEQUENCE PLHYKSCLFH RVVKDFMVQG GDFSEGNGRG GESIYGGFFE DESFAVKHNA DATA SEQUENCE AFLLSMANRG KDTNGSQFFI TTKPTPHLDG HHVVFGQVIS GQEVVREIEN DATA SEQUENCE QKTDAASKPF AEVRILSCGE LIP 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.342 176.300 0.071 0.000 0.893 7 R CA 0.000 56.150 56.100 0.083 0.000 0.921 7 R CB 0.000 30.366 30.300 0.110 0.000 0.687 8 P HA 0.153 nan 4.420 nan 0.000 0.268 8 P C -0.881 176.465 177.300 0.077 0.000 1.205 8 P CA -0.184 62.962 63.100 0.076 0.000 0.771 8 P CB 0.645 32.398 31.700 0.089 0.000 0.858 9 R N 1.615 122.168 120.500 0.088 0.000 2.445 9 R HA 0.582 4.923 4.340 0.001 0.000 0.308 9 R C -0.877 175.518 176.300 0.158 0.000 0.961 9 R CA -0.481 55.683 56.100 0.105 0.000 0.862 9 R CB 1.101 31.450 30.300 0.082 0.000 1.144 9 R HN 0.507 nan 8.270 nan 0.000 0.447 10 C N 2.581 122.002 119.300 0.201 0.000 2.719 10 C HA 0.722 5.182 4.460 0.001 0.000 0.327 10 C C -0.863 174.285 174.990 0.263 0.000 1.238 10 C CA -0.876 58.274 59.018 0.221 0.000 1.727 10 C CB 1.035 28.915 27.740 0.233 0.000 2.256 10 C HN 0.846 nan 8.230 nan 0.000 0.489 11 F N -0.136 119.893 119.950 0.131 0.000 2.588 11 F HA 0.892 5.419 4.527 0.001 0.000 0.310 11 F C -1.662 174.316 175.800 0.297 0.000 1.082 11 F CA -1.269 56.780 58.000 0.082 0.000 0.929 11 F CB 0.818 39.852 39.000 0.058 0.000 1.254 11 F HN 0.301 nan 8.300 nan 0.000 0.455 12 F N 1.673 121.799 119.950 0.294 0.000 2.482 12 F HA 0.399 4.926 4.527 0.001 0.000 0.331 12 F C -0.489 175.491 175.800 0.301 0.000 1.115 12 F CA -1.561 56.596 58.000 0.260 0.000 0.955 12 F CB 1.635 40.827 39.000 0.321 0.000 1.136 12 F HN 0.463 nan 8.300 nan 0.000 0.452 13 D N 4.324 125.012 120.400 0.479 0.000 2.373 13 D HA 0.285 4.925 4.640 0.001 0.000 0.227 13 D C -0.038 176.384 176.300 0.203 0.000 1.091 13 D CA -0.058 54.115 54.000 0.289 0.000 0.840 13 D CB 1.719 42.669 40.800 0.251 0.000 1.060 13 D HN 0.098 nan 8.370 nan 0.000 0.502 14 I N 1.892 122.555 120.570 0.155 0.000 2.331 14 I HA 0.381 4.552 4.170 0.001 0.000 0.292 14 I C 0.612 176.764 176.117 0.059 0.000 0.998 14 I CA -0.886 60.473 61.300 0.099 0.000 1.267 14 I CB 0.833 38.858 38.000 0.041 0.000 1.386 14 I HN 0.222 nan 8.210 nan 0.000 0.476 15 A N 7.731 130.584 122.820 0.055 0.000 2.325 15 A HA 0.856 5.177 4.320 0.001 0.000 0.333 15 A C -0.461 177.143 177.584 0.034 0.000 1.155 15 A CA -0.543 51.519 52.037 0.041 0.000 0.814 15 A CB 1.087 20.114 19.000 0.045 0.000 1.206 15 A HN 0.635 nan 8.150 nan 0.000 0.482 16 I N 2.133 122.720 120.570 0.027 0.000 2.411 16 I HA 0.240 4.410 4.170 0.001 0.000 0.284 16 I C -0.291 175.846 176.117 0.034 0.000 1.012 16 I CA -0.578 60.739 61.300 0.028 0.000 1.119 16 I CB 1.269 39.278 38.000 0.015 0.000 1.261 16 I HN 0.713 nan 8.210 nan 0.000 0.448 17 N N 4.832 123.558 118.700 0.043 0.000 2.725 17 N HA -0.253 4.487 4.740 0.001 0.000 0.251 17 N C 0.525 176.057 175.510 0.035 0.000 1.031 17 N CA 0.965 54.041 53.050 0.043 0.000 0.720 17 N CB -0.899 37.614 38.487 0.042 0.000 0.930 17 N HN 0.837 nan 8.380 nan 0.000 0.543 18 N N -1.425 117.297 118.700 0.037 0.000 2.909 18 N HA -0.249 4.491 4.740 0.001 0.000 0.242 18 N C -0.307 175.220 175.510 0.029 0.000 0.975 18 N CA 1.491 54.560 53.050 0.033 0.000 0.921 18 N CB -0.747 37.758 38.487 0.030 0.000 1.112 18 N HN 0.828 nan 8.380 nan 0.000 0.581 19 Q N 0.918 120.734 119.800 0.027 0.000 2.314 19 Q HA 0.463 4.803 4.340 0.001 0.000 0.259 19 Q C -2.584 173.430 176.000 0.023 0.000 0.951 19 Q CA -1.790 54.027 55.803 0.023 0.000 0.909 19 Q CB 1.254 30.004 28.738 0.019 0.000 1.236 19 Q HN 0.007 nan 8.270 nan 0.000 0.444 20 P HA -0.035 nan 4.420 nan 0.000 0.263 20 P C -0.811 176.499 177.300 0.017 0.000 1.195 20 P CA 0.382 63.497 63.100 0.025 0.000 0.762 20 P CB 1.017 32.731 31.700 0.024 0.000 0.799 21 A N 3.454 126.284 122.820 0.016 0.000 2.115 21 A HA 0.553 4.873 4.320 0.001 0.000 0.211 21 A C 1.012 178.597 177.584 0.001 0.000 1.169 21 A CA 1.012 53.052 52.037 0.004 0.000 0.787 21 A CB -0.561 18.436 19.000 -0.006 0.000 0.858 21 A HN 0.696 nan 8.150 nan 0.000 0.474 22 G N -1.080 107.728 108.800 0.013 0.000 2.353 22 G HA2 0.154 4.114 3.960 0.001 0.000 0.615 22 G HA3 0.154 4.114 3.960 0.001 0.000 0.615 22 G C -0.632 174.286 174.900 0.030 0.000 1.280 22 G CA -0.379 44.726 45.100 0.008 0.000 1.000 22 G HN 0.608 nan 8.290 nan 0.000 0.516 23 R N -0.488 120.020 120.500 0.013 0.000 2.346 23 R HA 0.652 4.992 4.340 0.001 0.000 0.311 23 R C -0.542 175.741 176.300 -0.028 0.000 0.983 23 R CA -0.620 55.504 56.100 0.039 0.000 0.880 23 R CB 1.438 31.742 30.300 0.005 0.000 1.100 23 R HN 0.517 nan 8.270 nan 0.000 0.453 24 V N 5.519 125.420 119.914 -0.021 0.000 2.394 24 V HA 0.322 4.442 4.120 0.001 0.000 0.282 24 V C -0.315 175.519 176.094 -0.432 0.000 1.031 24 V CA -0.678 61.465 62.300 -0.261 0.000 0.881 24 V CB 1.601 33.265 31.823 -0.265 0.000 0.982 24 V HN 0.516 nan 8.190 nan 0.000 0.451 25 V N 5.747 125.366 119.914 -0.492 0.000 2.459 25 V HA 0.566 4.686 4.120 0.001 0.000 0.295 25 V C -0.601 175.146 176.094 -0.579 0.000 1.029 25 V CA -0.493 61.580 62.300 -0.379 0.000 0.874 25 V CB 1.462 33.193 31.823 -0.153 0.000 0.985 25 V HN 0.660 nan 8.190 nan 0.000 0.438 26 F N 1.911 121.782 119.950 -0.133 0.000 2.492 26 F HA 0.573 5.101 4.527 0.001 0.000 0.327 26 F C 0.304 176.002 175.800 -0.170 0.000 1.079 26 F CA -0.771 57.100 58.000 -0.214 0.000 0.967 26 F CB 1.597 40.400 39.000 -0.329 0.000 1.169 26 F HN 0.472 nan 8.300 nan 0.000 0.472 27 E N 2.957 123.136 120.200 -0.035 0.000 2.191 27 E HA 0.541 4.891 4.350 0.001 0.000 0.278 27 E C -1.556 174.873 176.600 -0.286 0.000 0.972 27 E CA -0.560 55.791 56.400 -0.081 0.000 0.804 27 E CB 1.027 30.709 29.700 -0.029 0.000 1.110 27 E HN 0.604 nan 8.360 nan 0.000 0.394 28 L N 4.677 125.798 121.223 -0.170 0.000 2.282 28 L HA 0.341 4.681 4.340 0.001 0.000 0.288 28 L C -0.484 176.354 176.870 -0.052 0.000 1.033 28 L CA -0.945 53.766 54.840 -0.215 0.000 0.807 28 L CB 0.752 42.812 42.059 0.002 0.000 1.209 28 L HN 0.662 nan 8.230 nan 0.000 0.423 29 F N 1.296 121.265 119.950 0.033 0.000 2.666 29 F HA 0.040 4.568 4.527 0.001 0.000 0.362 29 F C 1.896 177.732 175.800 0.060 0.000 1.190 29 F CA -0.568 57.452 58.000 0.033 0.000 1.328 29 F CB -0.908 38.100 39.000 0.013 0.000 1.682 29 F HN 0.561 nan 8.300 nan 0.000 0.623 30 S N -0.989 114.833 115.700 0.204 0.000 2.447 30 S HA -0.192 4.279 4.470 0.001 0.000 0.233 30 S C 1.612 176.281 174.600 0.115 0.000 1.006 30 S CA 1.043 59.328 58.200 0.141 0.000 0.957 30 S CB -0.374 62.889 63.200 0.104 0.000 0.773 30 S HN 0.578 nan 8.310 nan 0.000 0.507 31 D N 1.273 121.744 120.400 0.119 0.000 2.348 31 D HA -0.018 4.622 4.640 0.001 0.000 0.216 31 D C 1.616 177.956 176.300 0.067 0.000 0.970 31 D CA 0.480 54.525 54.000 0.075 0.000 0.889 31 D CB -0.205 40.628 40.800 0.056 0.000 0.912 31 D HN 0.486 nan 8.370 nan 0.000 0.524 32 V N 0.347 120.325 119.914 0.106 0.000 2.908 32 V HA 0.044 4.164 4.120 0.001 0.000 0.240 32 V C 1.206 177.355 176.094 0.092 0.000 1.117 32 V CA 0.930 63.281 62.300 0.085 0.000 1.133 32 V CB 0.593 32.472 31.823 0.093 0.000 0.857 32 V HN 0.551 nan 8.190 nan 0.000 0.478 33 C N -0.865 118.516 119.300 0.135 0.000 3.498 33 C HA 0.484 4.944 4.460 0.001 0.000 0.218 33 C C -1.043 174.011 174.990 0.106 0.000 1.284 33 C CA -1.566 57.521 59.018 0.115 0.000 1.343 33 C CB 0.259 28.090 27.740 0.152 0.000 1.825 33 C HN 0.288 nan 8.230 nan 0.000 0.518 34 P HA -0.183 nan 4.420 nan 0.000 0.218 34 P C 1.571 178.894 177.300 0.039 0.000 1.148 34 P CA 1.712 64.847 63.100 0.058 0.000 0.822 34 P CB 0.388 32.109 31.700 0.034 0.000 0.784 35 K N -0.409 119.997 120.400 0.010 0.000 2.062 35 K HA -0.059 4.261 4.320 0.001 0.000 0.205 35 K C 2.035 178.615 176.600 -0.034 0.000 1.051 35 K CA 1.648 57.904 56.287 -0.052 0.000 0.941 35 K CB -0.413 31.981 32.500 -0.177 0.000 0.719 35 K HN -0.001 nan 8.250 nan 0.000 0.440 36 T N 0.485 115.084 114.554 0.076 0.000 2.684 36 T HA -0.186 4.165 4.350 0.001 0.000 0.267 36 T C 2.045 176.668 174.700 -0.128 0.000 1.036 36 T CA 1.438 63.584 62.100 0.076 0.000 1.148 36 T CB -0.495 68.398 68.868 0.043 0.000 0.863 36 T HN 0.338 nan 8.240 nan 0.000 0.436 37 C N 1.106 120.410 119.300 0.008 0.000 2.446 37 C HA -0.016 4.444 4.460 0.001 0.000 0.277 37 C C 2.851 177.899 174.990 0.097 0.000 1.275 37 C CA 0.714 59.799 59.018 0.111 0.000 1.727 37 C CB -0.910 26.923 27.740 0.155 0.000 2.010 37 C HN 0.609 nan 8.230 nan 0.000 0.486 38 E N 1.800 122.030 120.200 0.050 0.000 2.106 38 E HA -0.165 4.185 4.350 0.001 0.000 0.192 38 E C 1.770 178.338 176.600 -0.054 0.000 0.984 38 E CA 1.686 58.100 56.400 0.022 0.000 0.806 38 E CB -0.495 29.233 29.700 0.045 0.000 0.750 38 E HN 0.609 nan 8.360 nan 0.000 0.458 39 N N -0.642 117.991 118.700 -0.113 0.000 2.025 39 N HA -0.208 4.533 4.740 0.001 0.000 0.194 39 N C 1.646 177.113 175.510 -0.073 0.000 1.044 39 N CA 1.782 54.695 53.050 -0.229 0.000 0.851 39 N CB -0.621 37.732 38.487 -0.223 0.000 1.036 39 N HN 0.267 nan 8.380 nan 0.000 0.422 40 F N 1.350 121.242 119.950 -0.097 0.000 2.102 40 F HA -0.056 4.471 4.527 0.001 0.000 0.298 40 F C 2.618 178.435 175.800 0.028 0.000 1.105 40 F CA 1.472 59.494 58.000 0.036 0.000 1.239 40 F CB -0.391 38.691 39.000 0.137 0.000 0.991 40 F HN 0.033 nan 8.300 nan 0.000 0.474 41 R N -0.357 120.243 120.500 0.167 0.000 2.094 41 R HA -0.240 4.100 4.340 0.001 0.000 0.239 41 R C 2.281 178.526 176.300 -0.092 0.000 1.137 41 R CA 2.353 58.485 56.100 0.053 0.000 0.943 41 R CB -1.133 29.208 30.300 0.068 0.000 0.850 41 R HN 0.434 nan 8.270 nan 0.000 0.433 42 C N 0.412 119.629 119.300 -0.137 0.000 2.450 42 C HA 0.029 4.490 4.460 0.001 0.000 0.279 42 C C 2.548 177.366 174.990 -0.287 0.000 1.335 42 C CA 0.245 59.144 59.018 -0.199 0.000 1.749 42 C CB -0.808 26.800 27.740 -0.218 0.000 1.963 42 C HN 0.509 nan 8.230 nan 0.000 0.501 43 L N -0.327 120.664 121.223 -0.385 0.000 2.201 43 L HA -0.160 4.180 4.340 0.001 0.000 0.212 43 L C 2.480 179.073 176.870 -0.461 0.000 1.105 43 L CA 1.076 55.539 54.840 -0.627 0.000 0.775 43 L CB -0.547 40.837 42.059 -1.125 0.000 0.913 43 L HN 0.443 nan 8.230 nan 0.000 0.440 44 C N -0.996 118.138 119.300 -0.276 0.000 2.475 44 C HA -0.090 4.370 4.460 0.001 0.000 0.279 44 C C 3.027 178.016 174.990 -0.003 0.000 1.322 44 C CA 1.275 60.261 59.018 -0.054 0.000 1.734 44 C CB -0.777 26.893 27.740 -0.117 0.000 2.005 44 C HN 0.655 nan 8.230 nan 0.000 0.495 45 T N -2.334 112.158 114.554 -0.104 0.000 3.014 45 T HA 0.236 4.586 4.350 0.001 0.000 0.263 45 T C 1.638 176.097 174.700 -0.403 0.000 1.078 45 T CA 1.554 63.569 62.100 -0.142 0.000 1.135 45 T CB -0.316 68.478 68.868 -0.123 0.000 0.895 45 T HN 0.934 nan 8.240 nan 0.000 0.480 46 G N 2.228 110.722 108.800 -0.511 0.000 2.155 46 G HA2 -0.341 3.620 3.960 0.001 0.000 0.257 46 G HA3 -0.341 3.620 3.960 0.001 0.000 0.257 46 G C 0.642 175.274 174.900 -0.448 0.000 0.983 46 G CA 0.686 45.328 45.100 -0.763 0.000 0.676 46 G HN 0.817 nan 8.290 nan 0.000 0.528 47 E N -0.331 119.684 120.200 -0.308 0.000 2.268 47 E HA -0.016 4.334 4.350 0.001 0.000 0.195 47 E C 1.774 178.265 176.600 -0.182 0.000 0.995 47 E CA 0.833 57.106 56.400 -0.212 0.000 0.836 47 E CB -0.094 29.514 29.700 -0.153 0.000 0.763 47 E HN 0.308 nan 8.360 nan 0.000 0.491 48 K N 0.790 121.067 120.400 -0.205 0.000 2.444 48 K HA 0.132 4.453 4.320 0.001 0.000 0.193 48 K C 1.143 177.645 176.600 -0.163 0.000 1.024 48 K CA 0.731 56.913 56.287 -0.175 0.000 1.077 48 K CB 0.588 32.967 32.500 -0.201 0.000 0.833 48 K HN 0.349 nan 8.250 nan 0.000 0.517 49 G N 0.902 109.590 108.800 -0.187 0.000 2.552 49 G HA2 -0.282 3.678 3.960 0.001 0.000 0.267 49 G HA3 -0.282 3.678 3.960 0.001 0.000 0.267 49 G C -0.244 174.564 174.900 -0.153 0.000 1.174 49 G CA 0.154 45.161 45.100 -0.154 0.000 0.955 49 G HN 0.214 nan 8.290 nan 0.000 0.546 50 T N 1.982 116.473 114.554 -0.104 0.000 2.799 50 T HA 0.600 4.950 4.350 0.001 0.000 0.286 50 T C 0.896 175.564 174.700 -0.053 0.000 0.973 50 T CA 0.560 62.614 62.100 -0.076 0.000 1.035 50 T CB 1.337 70.181 68.868 -0.041 0.000 0.932 50 T HN 1.484 nan 8.240 nan 0.000 0.469 51 G N 1.774 110.562 108.800 -0.020 0.000 2.432 51 G HA2 0.173 4.133 3.960 0.001 0.000 0.239 51 G HA3 0.173 4.133 3.960 0.001 0.000 0.239 51 G C 0.929 175.857 174.900 0.046 0.000 1.291 51 G CA -0.239 44.898 45.100 0.060 0.000 0.863 51 G HN 0.599 nan 8.290 nan 0.000 0.560 52 K N 0.804 121.226 120.400 0.038 0.000 2.021 52 K HA -0.097 4.223 4.320 0.001 0.000 0.205 52 K C 2.801 179.410 176.600 0.014 0.000 1.047 52 K CA 1.956 58.254 56.287 0.017 0.000 0.943 52 K CB -0.296 32.211 32.500 0.011 0.000 0.725 52 K HN 0.521 nan 8.250 nan 0.000 0.439 53 S N -1.059 114.647 115.700 0.011 0.000 2.425 53 S HA -0.087 4.383 4.470 0.001 0.000 0.225 53 S C 2.003 176.611 174.600 0.013 0.000 1.024 53 S CA 1.202 59.398 58.200 -0.007 0.000 0.951 53 S CB -0.788 62.383 63.200 -0.049 0.000 0.796 53 S HN 0.474 nan 8.310 nan 0.000 0.498 54 T N -2.040 112.544 114.554 0.051 0.000 2.978 54 T HA 0.058 4.408 4.350 0.001 0.000 0.262 54 T C 0.683 175.431 174.700 0.081 0.000 1.063 54 T CA 0.742 62.887 62.100 0.075 0.000 1.140 54 T CB -0.521 68.445 68.868 0.164 0.000 0.886 54 T HN 0.225 nan 8.240 nan 0.000 0.470 55 Q N 0.328 120.172 119.800 0.073 0.000 2.494 55 Q HA -0.116 4.225 4.340 0.001 0.000 0.272 55 Q C -0.680 175.358 176.000 0.065 0.000 1.145 55 Q CA 1.066 56.899 55.803 0.050 0.000 0.943 55 Q CB -1.840 26.916 28.738 0.030 0.000 1.338 55 Q HN 0.717 nan 8.270 nan 0.000 0.492 56 K N -0.298 120.169 120.400 0.112 0.000 2.435 56 K HA 0.555 4.876 4.320 0.001 0.000 0.251 56 K C -2.613 173.984 176.600 -0.005 0.000 0.954 56 K CA -2.230 54.124 56.287 0.111 0.000 0.820 56 K CB 1.807 34.454 32.500 0.245 0.000 1.292 56 K HN -0.261 nan 8.250 nan 0.000 0.436 57 P HA -0.029 nan 4.420 nan 0.000 0.262 57 P C -0.730 176.212 177.300 -0.596 0.000 1.182 57 P CA 0.200 63.165 63.100 -0.225 0.000 0.761 57 P CB 0.317 31.945 31.700 -0.119 0.000 0.795 58 L N 4.515 125.407 121.223 -0.551 0.000 2.382 58 L HA 0.168 4.509 4.340 0.001 0.000 0.259 58 L C 0.725 177.248 176.870 -0.578 0.000 1.291 58 L CA 0.500 54.898 54.840 -0.738 0.000 1.176 58 L CB -1.152 40.660 42.059 -0.412 0.000 1.373 58 L HN 0.512 nan 8.230 nan 0.000 0.426 59 H N -0.312 118.278 119.070 -0.799 0.000 3.087 59 H HA 0.109 4.665 4.556 0.001 0.000 0.348 59 H C -0.339 174.797 175.328 -0.320 0.000 1.092 59 H CA -0.732 55.025 56.048 -0.484 0.000 1.285 59 H CB 1.401 30.981 29.762 -0.302 0.000 1.875 59 H HN 0.192 nan 8.280 nan 0.000 0.512 60 Y N 2.352 122.544 120.300 -0.180 0.000 2.561 60 Y HA -0.032 4.518 4.550 0.001 0.000 0.291 60 Y C 1.428 177.115 175.900 -0.355 0.000 1.141 60 Y CA 0.387 58.361 58.100 -0.211 0.000 1.303 60 Y CB -0.095 38.230 38.460 -0.225 0.000 1.015 60 Y HN 0.344 nan 8.280 nan 0.000 0.547 61 K N 0.815 120.885 120.400 -0.550 0.000 2.484 61 K HA -0.038 4.283 4.320 0.001 0.000 0.280 61 K C 0.802 177.282 176.600 -0.200 0.000 1.013 61 K CA 1.060 57.073 56.287 -0.456 0.000 1.029 61 K CB 0.183 32.241 32.500 -0.737 0.000 0.902 61 K HN 0.276 nan 8.250 nan 0.000 0.481 62 S N 0.807 116.449 115.700 -0.097 0.000 2.929 62 S HA -0.205 4.266 4.470 0.001 0.000 0.271 62 S C 0.461 175.068 174.600 0.012 0.000 1.295 62 S CA 0.960 59.146 58.200 -0.023 0.000 1.277 62 S CB -2.136 61.057 63.200 -0.011 0.000 1.557 62 S HN 0.797 nan 8.310 nan 0.000 0.666 63 C N 2.178 121.484 119.300 0.009 0.000 2.657 63 C HA 0.524 4.985 4.460 0.001 0.000 0.404 63 C C 0.714 175.723 174.990 0.031 0.000 1.291 63 C CA -0.319 58.728 59.018 0.048 0.000 2.218 63 C CB -0.402 27.399 27.740 0.101 0.000 2.687 63 C HN 0.546 nan 8.230 nan 0.000 0.634 64 L N 3.767 125.019 121.223 0.048 0.000 2.334 64 L HA 0.434 4.774 4.340 0.001 0.000 0.275 64 L C -0.546 176.348 176.870 0.040 0.000 1.036 64 L CA -0.414 54.488 54.840 0.103 0.000 0.807 64 L CB 1.061 43.188 42.059 0.114 0.000 1.231 64 L HN 0.612 nan 8.230 nan 0.000 0.438 65 F N 2.713 122.661 119.950 -0.004 0.000 2.541 65 F HA 0.050 4.578 4.527 0.001 0.000 0.347 65 F C 1.731 177.484 175.800 -0.079 0.000 1.242 65 F CA -0.236 57.720 58.000 -0.074 0.000 1.123 65 F CB -0.084 38.897 39.000 -0.033 0.000 1.354 65 F HN 0.524 nan 8.300 nan 0.000 0.621 66 H N 2.017 121.077 119.070 -0.017 0.000 2.551 66 H HA 0.178 4.734 4.556 0.001 0.000 0.266 66 H C 0.392 175.702 175.328 -0.029 0.000 0.977 66 H CA 0.020 56.054 56.048 -0.023 0.000 1.163 66 H CB 0.259 29.986 29.762 -0.059 0.000 1.381 66 H HN 0.506 nan 8.280 nan 0.000 0.581 67 R N 0.480 120.705 120.500 -0.458 0.000 2.564 67 R HA 0.516 4.857 4.340 0.001 0.000 0.284 67 R C -2.232 173.971 176.300 -0.161 0.000 1.031 67 R CA -0.618 55.315 56.100 -0.279 0.000 0.904 67 R CB 2.390 32.485 30.300 -0.342 0.000 1.199 67 R HN 0.020 nan 8.270 nan 0.000 0.443 68 V N 4.644 124.507 119.914 -0.086 0.000 2.668 68 V HA 0.442 4.562 4.120 0.001 0.000 0.304 68 V C -1.120 174.962 176.094 -0.020 0.000 1.071 68 V CA -0.718 61.559 62.300 -0.039 0.000 0.894 68 V CB 2.160 33.970 31.823 -0.020 0.000 1.008 68 V HN 0.562 nan 8.190 nan 0.000 0.425 69 V N 4.461 124.382 119.914 0.012 0.000 2.398 69 V HA 0.378 4.498 4.120 0.001 0.000 0.282 69 V C 0.055 176.208 176.094 0.099 0.000 1.014 69 V CA -1.080 61.268 62.300 0.081 0.000 0.838 69 V CB 1.653 33.606 31.823 0.216 0.000 1.018 69 V HN 0.860 nan 8.190 nan 0.000 0.432 70 K N 3.929 124.364 120.400 0.058 0.000 2.524 70 K HA 0.036 4.357 4.320 0.001 0.000 0.279 70 K C 0.627 177.272 176.600 0.075 0.000 0.993 70 K CA 1.061 57.378 56.287 0.049 0.000 1.030 70 K CB -0.041 32.476 32.500 0.028 0.000 0.891 70 K HN 0.698 nan 8.250 nan 0.000 0.488 71 D N 1.912 122.353 120.400 0.068 0.000 3.090 71 D HA -0.235 4.406 4.640 0.001 0.000 0.215 71 D C -0.191 176.218 176.300 0.182 0.000 1.140 71 D CA 1.343 55.390 54.000 0.078 0.000 0.937 71 D CB -1.210 39.616 40.800 0.044 0.000 1.108 71 D HN 0.470 nan 8.370 nan 0.000 0.420 72 F N -0.141 119.797 119.950 -0.019 0.000 1.881 72 F HA 0.433 4.960 4.527 0.001 0.000 0.233 72 F C -0.258 175.551 175.800 0.014 0.000 1.186 72 F CA 1.130 59.125 58.000 -0.007 0.000 1.298 72 F CB 0.169 39.154 39.000 -0.026 0.000 1.756 72 F HN -0.041 nan 8.300 nan 0.000 0.431 73 M N 0.794 120.262 119.600 -0.219 0.000 2.956 73 M HA 0.560 5.040 4.480 0.001 0.000 0.272 73 M C -2.019 174.217 176.300 -0.107 0.000 1.132 73 M CA -1.017 54.137 55.300 -0.244 0.000 0.805 73 M CB 1.822 34.123 32.600 -0.499 0.000 1.639 73 M HN 0.202 nan 8.290 nan 0.000 0.520 74 V N -0.843 119.091 119.914 0.033 0.000 2.588 74 V HA 0.856 4.977 4.120 0.001 0.000 0.304 74 V C -1.130 175.061 176.094 0.161 0.000 1.042 74 V CA -0.302 62.070 62.300 0.119 0.000 0.877 74 V CB 1.551 33.496 31.823 0.203 0.000 0.996 74 V HN 1.152 nan 8.190 nan 0.000 0.425 75 Q N 2.491 122.263 119.800 -0.046 0.000 2.353 75 Q HA 0.811 5.151 4.340 0.001 0.000 0.268 75 Q C -0.290 175.306 176.000 -0.673 0.000 1.045 75 Q CA -0.044 55.561 55.803 -0.329 0.000 0.811 75 Q CB 2.235 30.738 28.738 -0.392 0.000 1.305 75 Q HN 1.244 nan 8.270 nan 0.000 0.447 76 G N -0.024 108.102 108.800 -1.123 0.000 2.815 76 G HA2 0.588 4.549 3.960 0.001 0.000 0.305 76 G HA3 0.588 4.549 3.960 0.001 0.000 0.305 76 G C 0.122 174.414 174.900 -1.013 0.000 1.277 76 G CA -0.137 44.322 45.100 -1.069 0.000 0.795 76 G HN 1.138 nan 8.290 nan 0.000 0.528 77 G N -0.726 107.790 108.800 -0.475 0.000 2.176 77 G HA2 -0.200 3.760 3.960 0.001 0.000 0.232 77 G HA3 -0.200 3.760 3.960 0.001 0.000 0.232 77 G C 0.164 175.214 174.900 0.251 0.000 0.986 77 G CA 0.698 45.904 45.100 0.176 0.000 0.643 77 G HN 0.966 nan 8.290 nan 0.000 0.522 78 D N 1.064 121.476 120.400 0.020 0.000 2.470 78 D HA 0.402 5.042 4.640 0.001 0.000 0.226 78 D C 1.569 177.803 176.300 -0.110 0.000 1.196 78 D CA -0.743 53.160 54.000 -0.160 0.000 0.979 78 D CB -0.699 39.875 40.800 -0.377 0.000 1.059 78 D HN 0.346 nan 8.370 nan 0.000 0.515 79 F N 1.262 121.246 119.950 0.057 0.000 2.615 79 F HA 0.064 4.592 4.527 0.001 0.000 0.297 79 F C 1.873 177.681 175.800 0.014 0.000 1.124 79 F CA 0.375 58.403 58.000 0.046 0.000 1.451 79 F CB -0.674 38.362 39.000 0.060 0.000 1.103 79 F HN 0.234 nan 8.300 nan 0.000 0.569 80 S N -1.051 114.500 115.700 -0.249 0.000 2.483 80 S HA 0.130 4.600 4.470 0.001 0.000 0.221 80 S C 1.379 175.935 174.600 -0.073 0.000 1.030 80 S CA 0.200 58.353 58.200 -0.078 0.000 0.925 80 S CB -0.176 62.903 63.200 -0.203 0.000 0.795 80 S HN 0.444 nan 8.310 nan 0.000 0.511 81 E N 0.539 120.659 120.200 -0.133 0.000 2.474 81 E HA 0.253 4.603 4.350 0.001 0.000 0.215 81 E C 1.206 177.741 176.600 -0.109 0.000 0.867 81 E CA 0.579 56.915 56.400 -0.107 0.000 1.135 81 E CB 0.269 29.891 29.700 -0.129 0.000 1.147 81 E HN 0.582 nan 8.360 nan 0.000 0.534 82 G N 3.406 112.119 108.800 -0.146 0.000 2.179 82 G HA2 -0.297 3.663 3.960 0.001 0.000 0.257 82 G HA3 -0.297 3.663 3.960 0.001 0.000 0.257 82 G C 0.370 175.156 174.900 -0.190 0.000 1.010 82 G CA 0.963 45.990 45.100 -0.121 0.000 0.736 82 G HN 0.375 nan 8.290 nan 0.000 0.513 83 N N -2.115 116.359 118.700 -0.376 0.000 2.039 83 N HA 0.410 5.150 4.740 0.001 0.000 0.228 83 N C 1.415 176.660 175.510 -0.441 0.000 1.369 83 N CA 1.160 54.020 53.050 -0.317 0.000 0.806 83 N CB -0.075 38.341 38.487 -0.118 0.000 1.190 83 N HN 1.527 nan 8.380 nan 0.000 0.506 84 G N 1.174 109.498 108.800 -0.793 0.000 2.254 84 G HA2 -0.339 3.622 3.960 0.001 0.000 0.225 84 G HA3 -0.339 3.622 3.960 0.001 0.000 0.225 84 G C 1.125 175.916 174.900 -0.181 0.000 1.003 84 G CA 0.244 45.120 45.100 -0.374 0.000 0.622 84 G HN 0.356 nan 8.290 nan 0.000 0.507 85 R N 0.995 121.397 120.500 -0.164 0.000 2.236 85 R HA 0.302 4.643 4.340 0.001 0.000 0.208 85 R C 1.764 178.017 176.300 -0.078 0.000 1.036 85 R CA 0.895 56.943 56.100 -0.087 0.000 1.001 85 R CB 0.066 30.324 30.300 -0.070 0.000 0.896 85 R HN 0.496 nan 8.270 nan 0.000 0.464 86 G N -0.670 108.042 108.800 -0.146 0.000 3.107 86 G HA2 0.563 4.523 3.960 0.001 0.000 0.232 86 G HA3 0.563 4.523 3.960 0.001 0.000 0.232 86 G C -0.439 174.327 174.900 -0.222 0.000 1.339 86 G CA -0.175 44.820 45.100 -0.176 0.000 1.033 86 G HN 0.319 nan 8.290 nan 0.000 0.567 87 G N -1.528 106.995 108.800 -0.461 0.000 2.690 87 G HA2 0.374 4.335 3.960 0.001 0.000 0.686 87 G HA3 0.374 4.335 3.960 0.001 0.000 0.686 87 G C -0.615 174.218 174.900 -0.112 0.000 1.277 87 G CA 0.363 45.108 45.100 -0.591 0.000 0.799 87 G HN 1.144 nan 8.290 nan 0.000 0.613 88 E N -0.850 119.403 120.200 0.088 0.000 2.388 88 E HA 0.581 4.932 4.350 0.001 0.000 0.282 88 E C 0.265 177.104 176.600 0.399 0.000 1.026 88 E CA -0.123 56.462 56.400 0.308 0.000 0.820 88 E CB 1.281 31.117 29.700 0.227 0.000 1.226 88 E HN 1.517 nan 8.360 nan 0.000 0.432 89 S N 2.739 118.672 115.700 0.388 0.000 2.645 89 S HA 0.193 4.663 4.470 0.001 0.000 0.266 89 S C 1.549 176.160 174.600 0.019 0.000 1.258 89 S CA -0.088 58.290 58.200 0.297 0.000 0.990 89 S CB 0.412 63.962 63.200 0.583 0.000 0.967 89 S HN 0.673 nan 8.310 nan 0.000 0.556 90 I N -1.630 118.745 120.570 -0.324 0.000 2.916 90 I HA 0.014 4.184 4.170 0.001 0.000 0.267 90 I C 0.726 176.595 176.117 -0.413 0.000 1.263 90 I CA 0.895 61.920 61.300 -0.459 0.000 1.471 90 I CB -0.587 37.042 38.000 -0.617 0.000 1.089 90 I HN 0.602 nan 8.210 nan 0.000 0.468 91 Y N 2.523 122.810 120.300 -0.022 0.000 2.466 91 Y HA 0.509 5.059 4.550 0.001 0.000 0.272 91 Y C 1.392 177.300 175.900 0.014 0.000 1.169 91 Y CA -0.455 57.629 58.100 -0.028 0.000 1.285 91 Y CB -0.467 37.958 38.460 -0.058 0.000 1.078 91 Y HN 0.302 nan 8.280 nan 0.000 0.523 92 G N 0.130 109.003 108.800 0.122 0.000 3.399 92 G HA2 0.299 4.259 3.960 0.001 0.000 0.685 92 G HA3 0.299 4.259 3.960 0.001 0.000 0.685 92 G C 0.489 175.445 174.900 0.093 0.000 0.952 92 G CA -0.354 44.796 45.100 0.083 0.000 0.793 92 G HN 1.027 nan 8.290 nan 0.000 0.492 93 G N 1.721 110.528 108.800 0.012 0.000 2.566 93 G HA2 0.121 4.081 3.960 0.001 0.000 0.280 93 G HA3 0.121 4.081 3.960 0.001 0.000 0.280 93 G C 0.197 175.146 174.900 0.082 0.000 1.225 93 G CA 0.733 45.737 45.100 -0.160 0.000 0.966 93 G HN 1.762 nan 8.290 nan 0.000 0.560 94 F N 0.925 120.977 119.950 0.169 0.000 2.450 94 F HA 0.821 5.349 4.527 0.001 0.000 0.328 94 F C 0.799 176.775 175.800 0.292 0.000 1.068 94 F CA -1.108 57.004 58.000 0.187 0.000 1.007 94 F CB 1.028 40.059 39.000 0.052 0.000 1.251 94 F HN 0.612 nan 8.300 nan 0.000 0.492 95 F N -1.897 118.250 119.950 0.330 0.000 2.654 95 F HA 0.810 5.338 4.527 0.001 0.000 0.334 95 F C -0.590 175.277 175.800 0.112 0.000 1.078 95 F CA -1.511 56.596 58.000 0.178 0.000 0.986 95 F CB 0.676 39.762 39.000 0.145 0.000 1.362 95 F HN 0.275 nan 8.300 nan 0.000 0.498 96 E N 0.824 121.135 120.200 0.186 0.000 2.383 96 E HA 0.122 4.472 4.350 0.001 0.000 0.264 96 E C -1.055 175.536 176.600 -0.014 0.000 1.050 96 E CA -0.219 56.212 56.400 0.053 0.000 0.896 96 E CB 0.208 29.942 29.700 0.058 0.000 0.982 96 E HN 0.348 nan 8.360 nan 0.000 0.424 97 D N 2.535 122.898 120.400 -0.061 0.000 2.451 97 D HA -0.088 4.552 4.640 0.001 0.000 0.254 97 D C 0.694 176.893 176.300 -0.168 0.000 1.204 97 D CA 0.525 54.466 54.000 -0.098 0.000 0.896 97 D CB 0.794 41.569 40.800 -0.042 0.000 1.136 97 D HN 0.579 nan 8.370 nan 0.000 0.499 98 E N 1.325 121.453 120.200 -0.121 0.000 2.251 98 E HA -0.029 4.322 4.350 0.001 0.000 0.194 98 E C -0.120 176.359 176.600 -0.203 0.000 0.964 98 E CA 0.023 56.363 56.400 -0.100 0.000 0.868 98 E CB 0.542 30.263 29.700 0.035 0.000 0.828 98 E HN 0.214 nan 8.360 nan 0.000 0.481 99 S N -1.044 114.491 115.700 -0.276 0.000 2.562 99 S HA 0.350 4.820 4.470 0.001 0.000 0.274 99 S C -1.144 173.317 174.600 -0.232 0.000 1.160 99 S CA -0.756 57.299 58.200 -0.241 0.000 0.933 99 S CB 0.601 63.780 63.200 -0.035 0.000 1.100 99 S HN 0.156 nan 8.310 nan 0.000 0.468 100 F N 2.832 122.815 119.950 0.054 0.000 2.647 100 F HA 0.445 4.973 4.527 0.000 0.000 0.300 100 F C 1.842 177.669 175.800 0.045 0.000 1.106 100 F CA -0.064 57.973 58.000 0.061 0.000 1.313 100 F CB -0.381 38.647 39.000 0.047 0.000 1.007 100 F HN 0.698 nan 8.300 nan 0.000 0.536 101 A N -0.328 122.581 122.820 0.148 0.000 1.930 101 A HA 0.008 4.329 4.320 0.001 0.000 0.217 101 A C 1.082 178.697 177.584 0.050 0.000 1.175 101 A CA 0.925 53.009 52.037 0.079 0.000 0.627 101 A CB -0.492 18.524 19.000 0.027 0.000 0.815 101 A HN 0.030 nan 8.150 nan 0.000 0.443 102 V N 1.590 121.533 119.914 0.048 0.000 2.432 102 V HA 0.182 4.302 4.120 0.001 0.000 0.275 102 V C 0.024 176.118 176.094 0.000 0.000 1.043 102 V CA -0.520 61.775 62.300 -0.009 0.000 0.925 102 V CB 1.139 32.957 31.823 -0.008 0.000 0.985 102 V HN 0.390 nan 8.190 nan 0.000 0.466 103 K N 2.892 123.292 120.400 0.000 0.000 2.144 103 K HA 0.385 4.706 4.320 0.001 0.000 0.270 103 K C -0.361 176.238 176.600 -0.000 0.000 1.005 103 K CA -0.650 55.664 56.287 0.045 0.000 0.932 103 K CB 0.751 33.291 32.500 0.067 0.000 1.021 103 K HN 0.645 nan 8.250 nan 0.000 0.462 104 H N 1.801 120.924 119.070 0.089 0.000 3.268 104 H HA -0.005 4.551 4.556 0.001 0.000 0.213 104 H C 0.485 175.859 175.328 0.077 0.000 1.858 104 H CA -0.205 55.895 56.048 0.086 0.000 1.386 104 H CB -0.470 29.354 29.762 0.104 0.000 1.734 104 H HN 0.508 nan 8.280 nan 0.000 0.612 105 N N -0.122 118.656 118.700 0.130 0.000 2.236 105 N HA 0.173 4.914 4.740 0.001 0.000 0.196 105 N C 0.053 175.611 175.510 0.080 0.000 1.114 105 N CA 0.124 53.235 53.050 0.101 0.000 0.859 105 N CB 0.889 39.420 38.487 0.073 0.000 0.982 105 N HN 0.292 nan 8.380 nan 0.000 0.493 106 A N -0.441 122.425 122.820 0.076 0.000 2.593 106 A HA 0.849 5.169 4.320 0.001 0.000 0.290 106 A C -0.773 176.817 177.584 0.010 0.000 1.126 106 A CA -0.548 51.520 52.037 0.051 0.000 0.695 106 A CB 0.674 19.718 19.000 0.073 0.000 1.290 106 A HN 0.329 nan 8.150 nan 0.000 0.414 107 A N -0.624 122.141 122.820 -0.092 0.000 2.406 107 A HA 0.566 4.887 4.320 0.001 0.000 0.243 107 A C 0.085 177.573 177.584 -0.160 0.000 1.082 107 A CA 0.730 52.563 52.037 -0.339 0.000 0.786 107 A CB -0.816 17.674 19.000 -0.851 0.000 1.029 107 A HN 1.807 nan 8.150 nan 0.000 0.495 108 F N -2.636 117.338 119.950 0.039 0.000 2.795 108 F HA -0.160 4.367 4.527 0.001 0.000 0.297 108 F C 0.184 175.977 175.800 -0.011 0.000 0.699 108 F CA 0.250 58.263 58.000 0.022 0.000 1.384 108 F CB -2.396 36.609 39.000 0.009 0.000 1.672 108 F HN 0.414 nan 8.300 nan 0.000 0.345 109 L N 1.289 122.556 121.223 0.074 0.000 2.331 109 L HA 0.425 4.766 4.340 0.001 0.000 0.278 109 L C 0.298 177.032 176.870 -0.227 0.000 1.106 109 L CA -0.750 54.053 54.840 -0.061 0.000 0.824 109 L CB 1.015 43.038 42.059 -0.061 0.000 1.142 109 L HN 0.062 nan 8.230 nan 0.000 0.443 110 L N 3.344 124.297 121.223 -0.450 0.000 2.265 110 L HA 0.479 4.819 4.340 0.001 0.000 0.288 110 L C -0.074 176.217 176.870 -0.964 0.000 1.058 110 L CA 0.769 55.132 54.840 -0.796 0.000 0.809 110 L CB 1.298 42.614 42.059 -1.238 0.000 1.179 110 L HN 0.605 nan 8.230 nan 0.000 0.429 111 S N 4.886 120.107 115.700 -0.799 0.000 2.588 111 S HA 0.676 5.147 4.470 0.001 0.000 0.275 111 S C -0.814 173.711 174.600 -0.126 0.000 1.130 111 S CA -0.858 57.046 58.200 -0.493 0.000 0.855 111 S CB 1.165 63.922 63.200 -0.740 0.000 1.116 111 S HN 0.520 nan 8.310 nan 0.000 0.472 112 M N 3.182 122.979 119.600 0.328 0.000 2.162 112 M HA 0.404 4.885 4.480 0.001 0.000 0.356 112 M C 0.472 177.146 176.300 0.623 0.000 1.303 112 M CA -0.403 55.145 55.300 0.414 0.000 1.116 112 M CB 0.255 32.996 32.600 0.234 0.000 1.632 112 M HN 0.786 nan 8.290 nan 0.000 0.469 113 A N 4.942 128.101 122.820 0.565 0.000 2.386 113 A HA 0.566 4.887 4.320 0.001 0.000 0.248 113 A C 0.199 177.934 177.584 0.251 0.000 1.082 113 A CA -0.285 52.007 52.037 0.426 0.000 0.789 113 A CB 0.125 19.254 19.000 0.216 0.000 1.025 113 A HN 0.967 nan 8.150 nan 0.000 0.490 114 N N -0.558 118.263 118.700 0.202 0.000 3.243 114 N HA 0.486 5.227 4.740 0.001 0.000 0.280 114 N C -0.963 174.515 175.510 -0.053 0.000 1.545 114 N CA -0.935 52.093 53.050 -0.037 0.000 0.854 114 N CB 0.928 39.358 38.487 -0.094 0.000 1.612 114 N HN 0.374 nan 8.380 nan 0.000 0.577 115 R N -0.349 120.068 120.500 -0.138 0.000 2.791 115 R HA 0.600 4.940 4.340 0.001 0.000 0.357 115 R C -0.026 176.251 176.300 -0.039 0.000 1.173 115 R CA -0.035 56.026 56.100 -0.066 0.000 1.060 115 R CB 0.167 30.438 30.300 -0.049 0.000 1.406 115 R HN 0.899 nan 8.270 nan 0.000 0.580 116 G N 1.092 109.863 108.800 -0.049 0.000 2.466 116 G HA2 -0.225 3.735 3.960 0.001 0.000 0.316 116 G HA3 -0.225 3.735 3.960 0.001 0.000 0.316 116 G C -1.118 173.761 174.900 -0.035 0.000 1.270 116 G CA -1.036 44.046 45.100 -0.029 0.000 0.982 116 G HN 0.202 nan 8.290 nan 0.000 0.506 117 K N 0.840 121.240 120.400 0.001 0.000 2.491 117 K HA 0.233 4.553 4.320 0.001 0.000 0.279 117 K C 0.084 176.693 176.600 0.015 0.000 1.026 117 K CA 1.070 57.368 56.287 0.019 0.000 1.070 117 K CB -0.092 32.431 32.500 0.038 0.000 0.887 117 K HN 0.585 nan 8.250 nan 0.000 0.481 118 D N 2.142 122.544 120.400 0.004 0.000 2.723 118 D HA -0.137 4.503 4.640 0.001 0.000 0.236 118 D C -0.012 176.294 176.300 0.010 0.000 1.138 118 D CA 1.671 55.670 54.000 -0.001 0.000 0.676 118 D CB -1.364 39.461 40.800 0.041 0.000 1.069 118 D HN 0.755 nan 8.370 nan 0.000 0.430 119 T N -3.119 111.370 114.554 -0.107 0.000 3.355 119 T HA 0.123 4.473 4.350 0.001 0.000 0.276 119 T C 0.279 174.567 174.700 -0.688 0.000 1.003 119 T CA -0.727 61.198 62.100 -0.291 0.000 0.943 119 T CB 0.158 68.865 68.868 -0.270 0.000 1.158 119 T HN -0.016 nan 8.240 nan 0.000 0.513 120 N N 1.590 119.991 118.700 -0.499 0.000 2.452 120 N HA 0.331 5.072 4.740 0.001 0.000 0.266 120 N C 0.741 176.032 175.510 -0.365 0.000 1.209 120 N CA 0.347 53.017 53.050 -0.633 0.000 0.929 120 N CB 1.643 39.409 38.487 -1.202 0.000 1.063 120 N HN 0.626 nan 8.380 nan 0.000 0.472 121 G N 0.777 109.499 108.800 -0.130 0.000 3.110 121 G HA2 0.062 4.023 3.960 0.001 0.000 0.207 121 G HA3 0.062 4.023 3.960 0.001 0.000 0.207 121 G C 0.665 175.785 174.900 0.368 0.000 1.841 121 G CA -0.101 45.171 45.100 0.287 0.000 0.751 121 G HN 0.503 nan 8.290 nan 0.000 0.771 122 S N -0.794 115.110 115.700 0.340 0.000 2.526 122 S HA 0.278 4.748 4.470 0.001 0.000 0.220 122 S C 0.667 175.607 174.600 0.566 0.000 1.017 122 S CA -0.191 58.289 58.200 0.466 0.000 0.930 122 S CB 0.243 63.787 63.200 0.574 0.000 0.856 122 S HN 0.415 nan 8.310 nan 0.000 0.497 123 Q N 1.292 121.293 119.800 0.334 0.000 2.288 123 Q HA 0.564 4.904 4.340 0.001 0.000 0.254 123 Q C -0.911 175.297 176.000 0.348 0.000 0.932 123 Q CA -0.419 55.537 55.803 0.255 0.000 0.902 123 Q CB 0.815 29.612 28.738 0.099 0.000 1.203 123 Q HN 0.640 nan 8.270 nan 0.000 0.415 124 F N 0.101 120.198 119.950 0.246 0.000 2.629 124 F HA 0.800 5.328 4.527 0.001 0.000 0.316 124 F C -1.255 174.670 175.800 0.208 0.000 1.081 124 F CA -1.693 56.451 58.000 0.240 0.000 0.954 124 F CB 1.095 40.255 39.000 0.266 0.000 1.337 124 F HN 0.437 nan 8.300 nan 0.000 0.474 125 F N 0.069 120.116 119.950 0.161 0.000 2.599 125 F HA 0.840 5.367 4.527 0.001 0.000 0.311 125 F C -1.822 174.056 175.800 0.131 0.000 1.076 125 F CA -1.672 56.346 58.000 0.030 0.000 0.937 125 F CB 1.633 40.529 39.000 -0.174 0.000 1.282 125 F HN 0.451 nan 8.300 nan 0.000 0.460 126 I N 2.797 123.513 120.570 0.244 0.000 2.354 126 I HA 0.260 4.430 4.170 0.001 0.000 0.286 126 I C 0.168 176.366 176.117 0.135 0.000 1.007 126 I CA -0.749 60.650 61.300 0.164 0.000 1.167 126 I CB 1.918 40.135 38.000 0.362 0.000 1.320 126 I HN 0.869 nan 8.210 nan 0.000 0.458 127 T N 0.930 115.521 114.554 0.061 0.000 2.937 127 T HA 0.051 4.402 4.350 0.001 0.000 0.316 127 T C 1.001 175.654 174.700 -0.080 0.000 1.079 127 T CA 0.078 62.208 62.100 0.050 0.000 1.131 127 T CB 0.858 69.778 68.868 0.087 0.000 1.000 127 T HN 0.782 nan 8.240 nan 0.000 0.549 128 T N -1.852 112.644 114.554 -0.097 0.000 3.040 128 T HA 0.372 4.723 4.350 0.001 0.000 0.266 128 T C 0.324 174.920 174.700 -0.173 0.000 1.005 128 T CA -0.546 61.425 62.100 -0.216 0.000 0.906 128 T CB 0.238 69.037 68.868 -0.115 0.000 1.082 128 T HN 0.537 nan 8.240 nan 0.000 0.531 129 K N 1.008 121.378 120.400 -0.051 0.000 2.466 129 K HA 0.528 4.849 4.320 0.001 0.000 0.277 129 K C -3.364 173.269 176.600 0.054 0.000 1.039 129 K CA -2.318 53.967 56.287 -0.004 0.000 0.904 129 K CB 0.989 33.521 32.500 0.054 0.000 1.506 129 K HN -0.169 nan 8.250 nan 0.000 0.441 130 P HA 0.073 nan 4.420 nan 0.000 0.267 130 P C -0.346 177.054 177.300 0.168 0.000 1.209 130 P CA 0.190 63.356 63.100 0.110 0.000 0.763 130 P CB 0.120 31.871 31.700 0.086 0.000 0.816 131 T N 0.308 114.987 114.554 0.208 0.000 3.466 131 T HA 0.308 4.658 4.350 0.001 0.000 0.297 131 T C -2.017 172.758 174.700 0.123 0.000 1.640 131 T CA -1.974 60.264 62.100 0.229 0.000 1.631 131 T CB 0.516 69.535 68.868 0.252 0.000 0.928 131 T HN 0.141 nan 8.240 nan 0.000 0.688 132 P HA -0.124 nan 4.420 nan 0.000 0.223 132 P C 1.525 178.889 177.300 0.107 0.000 1.151 132 P CA 0.952 64.141 63.100 0.148 0.000 0.787 132 P CB -0.222 31.559 31.700 0.136 0.000 0.788 133 H N -0.170 118.926 119.070 0.043 0.000 2.545 133 H HA 0.054 4.611 4.556 0.001 0.000 0.282 133 H C 1.440 176.790 175.328 0.036 0.000 1.020 133 H CA 0.501 56.561 56.048 0.021 0.000 1.243 133 H CB -1.068 28.673 29.762 -0.035 0.000 1.377 133 H HN 0.176 nan 8.280 nan 0.000 0.581 134 L N 0.862 121.787 121.223 -0.496 0.000 2.554 134 L HA 0.051 4.391 4.340 0.001 0.000 0.226 134 L C 0.039 176.853 176.870 -0.093 0.000 1.137 134 L CA -0.081 54.531 54.840 -0.380 0.000 0.863 134 L CB -0.187 41.411 42.059 -0.769 0.000 0.985 134 L HN -0.011 nan 8.230 nan 0.000 0.451 135 D N 1.095 121.532 120.400 0.061 0.000 2.455 135 D HA 0.210 4.850 4.640 0.001 0.000 0.241 135 D C 1.308 177.530 176.300 -0.130 0.000 1.138 135 D CA 1.301 55.402 54.000 0.169 0.000 0.877 135 D CB 1.162 42.059 40.800 0.160 0.000 1.187 135 D HN 0.251 nan 8.370 nan 0.000 0.451 136 G N 2.191 110.686 108.800 -0.509 0.000 2.205 136 G HA2 -0.317 3.644 3.960 0.001 0.000 0.261 136 G HA3 -0.317 3.644 3.960 0.001 0.000 0.261 136 G C 0.872 174.977 174.900 -1.325 0.000 0.980 136 G CA 0.285 44.491 45.100 -1.491 0.000 0.632 136 G HN 0.668 nan 8.290 nan 0.000 0.533 137 H N -0.758 118.051 119.070 -0.435 0.000 2.788 137 H HA 0.197 4.754 4.556 0.001 0.000 0.262 137 H C 0.422 175.510 175.328 -0.400 0.000 0.968 137 H CA 0.822 56.660 56.048 -0.349 0.000 1.218 137 H CB 0.768 30.362 29.762 -0.280 0.000 1.443 137 H HN 0.572 nan 8.280 nan 0.000 0.478 138 H N 0.418 119.660 119.070 0.286 0.000 2.717 138 H HA 0.252 4.808 4.556 0.001 0.000 0.366 138 H C -0.604 175.042 175.328 0.529 0.000 1.132 138 H CA -0.630 55.671 56.048 0.422 0.000 1.180 138 H CB 2.996 33.079 29.762 0.536 0.000 1.678 138 H HN -0.156 nan 8.280 nan 0.000 0.537 139 V N 3.825 124.049 119.914 0.517 0.000 2.372 139 V HA 0.023 4.143 4.120 0.001 0.000 0.261 139 V C 0.528 176.825 176.094 0.338 0.000 1.055 139 V CA -0.551 61.990 62.300 0.402 0.000 0.930 139 V CB 0.678 32.651 31.823 0.251 0.000 1.031 139 V HN 0.428 nan 8.190 nan 0.000 0.479 140 V N 7.289 127.309 119.914 0.176 0.000 2.479 140 V HA 0.085 4.206 4.120 0.001 0.000 0.281 140 V C 0.703 176.910 176.094 0.188 0.000 1.031 140 V CA 0.445 62.742 62.300 -0.006 0.000 1.038 140 V CB -0.202 31.492 31.823 -0.215 0.000 0.981 140 V HN 0.931 nan 8.190 nan 0.000 0.478 141 F N 2.019 121.924 119.950 -0.075 0.000 2.798 141 F HA 0.806 5.334 4.527 0.001 0.000 0.328 141 F C 0.646 176.175 175.800 -0.453 0.000 1.098 141 F CA 0.152 58.104 58.000 -0.079 0.000 1.172 141 F CB 0.365 39.312 39.000 -0.088 0.000 1.072 141 F HN 0.579 nan 8.300 nan 0.000 0.555 142 G N 0.436 108.525 108.800 -1.185 0.000 2.554 142 G HA2 0.506 4.466 3.960 0.001 0.000 0.306 142 G HA3 0.506 4.466 3.960 0.001 0.000 0.306 142 G C -2.289 171.977 174.900 -1.057 0.000 1.320 142 G CA -0.740 43.408 45.100 -1.586 0.000 0.800 142 G HN 0.324 nan 8.290 nan 0.000 0.481 143 Q N -0.580 118.806 119.800 -0.690 0.000 2.352 143 Q HA 0.488 4.829 4.340 0.001 0.000 0.270 143 Q C -1.318 174.659 176.000 -0.039 0.000 1.006 143 Q CA -0.672 55.006 55.803 -0.207 0.000 0.880 143 Q CB 2.625 31.355 28.738 -0.014 0.000 1.392 143 Q HN 0.558 nan 8.270 nan 0.000 0.401 144 V N 5.907 125.848 119.914 0.046 0.000 2.540 144 V HA 0.003 4.123 4.120 0.001 0.000 0.297 144 V C 1.293 177.291 176.094 -0.160 0.000 1.024 144 V CA 0.872 63.099 62.300 -0.121 0.000 1.105 144 V CB 0.206 31.942 31.823 -0.145 0.000 0.938 144 V HN 0.786 nan 8.190 nan 0.000 0.482 145 I N 2.189 122.639 120.570 -0.200 0.000 3.526 145 I HA 0.299 4.470 4.170 0.001 0.000 0.294 145 I C 0.765 176.770 176.117 -0.187 0.000 1.229 145 I CA 0.273 61.483 61.300 -0.150 0.000 1.408 145 I CB 0.628 38.576 38.000 -0.087 0.000 1.127 145 I HN 0.642 nan 8.210 nan 0.000 0.439 146 S N -0.328 115.229 115.700 -0.238 0.000 2.579 146 S HA 0.709 5.180 4.470 0.001 0.000 0.272 146 S C 0.326 174.763 174.600 -0.272 0.000 1.141 146 S CA -0.037 58.026 58.200 -0.229 0.000 0.843 146 S CB 1.522 64.625 63.200 -0.161 0.000 1.122 146 S HN 0.899 nan 8.310 nan 0.000 0.468 147 G N 0.907 109.567 108.800 -0.233 0.000 2.130 147 G HA2 -0.242 3.718 3.960 0.001 0.000 0.216 147 G HA3 -0.242 3.718 3.960 0.001 0.000 0.216 147 G C 0.439 175.197 174.900 -0.237 0.000 0.999 147 G CA 0.482 45.461 45.100 -0.202 0.000 0.686 147 G HN 0.689 nan 8.290 nan 0.000 0.515 148 Q N 0.476 120.052 119.800 -0.374 0.000 2.096 148 Q HA -0.071 4.270 4.340 0.001 0.000 0.204 148 Q C 2.523 178.441 176.000 -0.137 0.000 0.982 148 Q CA 2.055 57.516 55.803 -0.571 0.000 0.850 148 Q CB -0.161 27.958 28.738 -1.032 0.000 0.901 148 Q HN 0.787 nan 8.270 nan 0.000 0.422 149 E N 0.402 120.542 120.200 -0.101 0.000 2.153 149 E HA -0.145 4.205 4.350 0.001 0.000 0.194 149 E C 1.865 178.463 176.600 -0.002 0.000 0.988 149 E CA 1.453 57.843 56.400 -0.016 0.000 0.811 149 E CB -0.504 29.178 29.700 -0.030 0.000 0.746 149 E HN 0.285 nan 8.360 nan 0.000 0.466 150 V N 1.567 121.462 119.914 -0.031 0.000 2.358 150 V HA -0.210 3.911 4.120 0.001 0.000 0.246 150 V C 2.817 178.901 176.094 -0.016 0.000 1.047 150 V CA 1.497 63.780 62.300 -0.028 0.000 1.035 150 V CB -0.508 31.290 31.823 -0.042 0.000 0.658 150 V HN 0.101 nan 8.190 nan 0.000 0.452 151 V N 0.128 120.061 119.914 0.032 0.000 2.287 151 V HA -0.263 3.857 4.120 0.001 0.000 0.248 151 V C 2.754 178.911 176.094 0.104 0.000 1.053 151 V CA 1.960 64.323 62.300 0.105 0.000 1.027 151 V CB -0.846 31.164 31.823 0.312 0.000 0.646 151 V HN 0.443 nan 8.190 nan 0.000 0.447 152 R N 0.022 120.611 120.500 0.148 0.000 2.091 152 R HA -0.209 4.131 4.340 0.001 0.000 0.238 152 R C 2.245 178.571 176.300 0.043 0.000 1.136 152 R CA 1.849 58.009 56.100 0.101 0.000 0.959 152 R CB -0.732 29.638 30.300 0.117 0.000 0.856 152 R HN 0.754 nan 8.270 nan 0.000 0.437 153 E N 0.632 120.846 120.200 0.023 0.000 2.110 153 E HA -0.138 4.213 4.350 0.001 0.000 0.193 153 E C 2.002 178.593 176.600 -0.016 0.000 0.988 153 E CA 1.044 57.445 56.400 0.003 0.000 0.804 153 E CB -0.051 29.645 29.700 -0.007 0.000 0.745 153 E HN 0.295 nan 8.360 nan 0.000 0.458 154 I N 0.864 121.406 120.570 -0.046 0.000 2.202 154 I HA -0.219 3.951 4.170 0.001 0.000 0.242 154 I C 2.667 178.763 176.117 -0.034 0.000 1.091 154 I CA 1.286 62.535 61.300 -0.084 0.000 1.368 154 I CB -0.411 37.460 38.000 -0.215 0.000 1.058 154 I HN 0.244 nan 8.210 nan 0.000 0.410 155 E N 1.164 121.358 120.200 -0.009 0.000 2.171 155 E HA -0.258 4.093 4.350 0.001 0.000 0.197 155 E C 1.280 177.886 176.600 0.010 0.000 0.997 155 E CA 1.221 57.626 56.400 0.009 0.000 0.810 155 E CB 0.035 29.747 29.700 0.019 0.000 0.738 155 E HN 0.418 nan 8.360 nan 0.000 0.467 156 N N 0.793 119.499 118.700 0.011 0.000 2.383 156 N HA -0.018 4.722 4.740 0.001 0.000 0.192 156 N C -0.340 175.181 175.510 0.017 0.000 1.141 156 N CA 0.239 53.299 53.050 0.016 0.000 0.851 156 N CB 0.330 38.829 38.487 0.020 0.000 0.976 156 N HN 0.129 nan 8.380 nan 0.000 0.465 157 Q N 1.019 120.824 119.800 0.010 0.000 2.337 157 Q HA 0.041 4.381 4.340 0.001 0.000 0.270 157 Q C 0.358 176.368 176.000 0.016 0.000 1.002 157 Q CA 0.263 56.077 55.803 0.018 0.000 0.888 157 Q CB 0.979 29.722 28.738 0.008 0.000 1.222 157 Q HN 0.116 nan 8.270 nan 0.000 0.400 158 K N 1.485 121.918 120.400 0.055 0.000 2.412 158 K HA 0.099 4.419 4.320 0.001 0.000 0.281 158 K C -0.210 176.336 176.600 -0.089 0.000 1.027 158 K CA 0.131 56.457 56.287 0.066 0.000 0.989 158 K CB 0.426 33.055 32.500 0.216 0.000 0.935 158 K HN 0.744 nan 8.250 nan 0.000 0.475 159 T N 0.192 114.605 114.554 -0.235 0.000 2.940 159 T HA 0.291 4.642 4.350 0.001 0.000 0.288 159 T C -0.162 174.061 174.700 -0.795 0.000 1.045 159 T CA -1.017 60.797 62.100 -0.478 0.000 1.018 159 T CB 1.438 70.167 68.868 -0.232 0.000 1.151 159 T HN 0.658 nan 8.240 nan 0.000 0.529 160 D N 0.308 120.205 120.400 -0.838 0.000 2.507 160 D HA 0.464 5.104 4.640 0.001 0.000 0.280 160 D C 1.579 177.763 176.300 -0.194 0.000 1.219 160 D CA -0.372 53.294 54.000 -0.558 0.000 1.085 160 D CB 0.032 40.603 40.800 -0.381 0.000 1.134 160 D HN 0.655 nan 8.370 nan 0.000 0.583 161 A N -0.885 121.895 122.820 -0.067 0.000 2.066 161 A HA 0.240 4.560 4.320 0.001 0.000 0.218 161 A C 1.900 179.462 177.584 -0.036 0.000 1.157 161 A CA 1.524 53.544 52.037 -0.028 0.000 0.670 161 A CB -0.924 18.081 19.000 0.008 0.000 0.804 161 A HN 0.640 nan 8.150 nan 0.000 0.453 162 A N -1.563 121.231 122.820 -0.044 0.000 2.379 162 A HA 0.474 4.795 4.320 0.001 0.000 0.236 162 A C 1.027 178.584 177.584 -0.045 0.000 1.272 162 A CA 0.776 52.795 52.037 -0.030 0.000 0.886 162 A CB -0.558 18.436 19.000 -0.010 0.000 0.962 162 A HN 0.821 nan 8.150 nan 0.000 0.504 163 S N -1.157 114.494 115.700 -0.082 0.000 3.490 163 S HA -0.166 4.305 4.470 0.001 0.000 0.301 163 S C 0.209 174.748 174.600 -0.102 0.000 1.233 163 S CA 1.402 59.547 58.200 -0.092 0.000 0.914 163 S CB -1.451 61.717 63.200 -0.053 0.000 1.047 163 S HN 0.862 nan 8.310 nan 0.000 0.602 164 K N 1.734 122.063 120.400 -0.118 0.000 2.227 164 K HA 0.376 4.697 4.320 0.001 0.000 0.280 164 K C -2.850 173.644 176.600 -0.176 0.000 1.041 164 K CA -2.260 53.973 56.287 -0.089 0.000 0.905 164 K CB 0.741 33.221 32.500 -0.034 0.000 1.068 164 K HN -0.084 nan 8.250 nan 0.000 0.470 165 P HA -0.058 nan 4.420 nan 0.000 0.265 165 P C -0.099 177.160 177.300 -0.069 0.000 1.193 165 P CA 0.058 63.096 63.100 -0.103 0.000 0.765 165 P CB 0.259 31.958 31.700 -0.003 0.000 0.823 166 F N 2.076 122.043 119.950 0.028 0.000 2.171 166 F HA -0.059 4.468 4.527 0.001 0.000 0.300 166 F C 1.645 177.461 175.800 0.026 0.000 1.090 166 F CA 1.025 59.040 58.000 0.025 0.000 1.293 166 F CB -0.981 38.031 39.000 0.019 0.000 1.013 166 F HN 0.229 nan 8.300 nan 0.000 0.486 167 A N 0.457 123.397 122.820 0.200 0.000 2.331 167 A HA 0.221 4.542 4.320 0.001 0.000 0.283 167 A C 0.294 177.935 177.584 0.095 0.000 1.142 167 A CA -0.526 51.586 52.037 0.125 0.000 0.812 167 A CB -0.093 18.963 19.000 0.094 0.000 1.074 167 A HN 0.284 nan 8.150 nan 0.000 0.497 168 E N 2.314 122.565 120.200 0.085 0.000 2.415 168 E HA 0.251 4.601 4.350 0.001 0.000 0.260 168 E C -1.180 175.466 176.600 0.076 0.000 1.016 168 E CA -0.062 56.386 56.400 0.080 0.000 0.924 168 E CB 0.386 30.129 29.700 0.071 0.000 0.961 168 E HN 0.313 nan 8.360 nan 0.000 0.459 169 V N 6.782 126.752 119.914 0.093 0.000 2.294 169 V HA 0.328 4.448 4.120 0.001 0.000 0.272 169 V C 0.138 176.337 176.094 0.175 0.000 1.027 169 V CA -0.415 61.942 62.300 0.095 0.000 0.823 169 V CB 0.767 32.628 31.823 0.063 0.000 1.030 169 V HN 0.618 nan 8.190 nan 0.000 0.457 170 R N 3.996 124.576 120.500 0.133 0.000 2.599 170 R HA 0.630 4.970 4.340 0.001 0.000 0.295 170 R C -0.788 175.579 176.300 0.113 0.000 0.963 170 R CA -0.814 55.362 56.100 0.126 0.000 0.883 170 R CB 1.677 32.023 30.300 0.078 0.000 1.171 170 R HN 0.633 nan 8.270 nan 0.000 0.450 171 I N 6.391 127.005 120.570 0.073 0.000 2.389 171 I HA -0.018 4.152 4.170 0.001 0.000 0.295 171 I C 1.138 177.255 176.117 -0.002 0.000 1.117 171 I CA 0.106 61.399 61.300 -0.012 0.000 1.317 171 I CB 0.694 38.533 38.000 -0.268 0.000 1.431 171 I HN 0.632 nan 8.210 nan 0.000 0.521 172 L N 4.026 125.277 121.223 0.047 0.000 2.162 172 L HA 0.072 4.413 4.340 0.001 0.000 0.205 172 L C 0.615 177.517 176.870 0.053 0.000 1.086 172 L CA 0.936 55.804 54.840 0.047 0.000 0.778 172 L CB -0.127 41.970 42.059 0.064 0.000 0.928 172 L HN 0.538 nan 8.230 nan 0.000 0.446 173 S N -1.598 114.164 115.700 0.103 0.000 2.588 173 S HA 0.613 5.083 4.470 0.001 0.000 0.275 173 S C -0.810 173.881 174.600 0.151 0.000 1.130 173 S CA -0.893 57.395 58.200 0.147 0.000 0.855 173 S CB 2.467 65.827 63.200 0.267 0.000 1.116 173 S HN 0.329 nan 8.310 nan 0.000 0.472 174 C N -0.803 118.497 119.300 -0.000 0.000 3.311 174 C HA 1.075 5.536 4.460 0.001 0.000 0.325 174 C C 0.273 174.816 174.990 -0.746 0.000 1.352 174 C CA -0.030 58.752 59.018 -0.393 0.000 1.308 174 C CB 0.884 28.593 27.740 -0.052 0.000 1.619 174 C HN 1.422 nan 8.230 nan 0.000 0.469 175 G N 0.195 108.221 108.800 -1.290 0.000 2.360 175 G HA2 0.496 4.456 3.960 0.001 0.000 0.276 175 G HA3 0.496 4.456 3.960 0.001 0.000 0.276 175 G C -2.165 172.542 174.900 -0.322 0.000 1.256 175 G CA -0.103 44.671 45.100 -0.544 0.000 0.890 175 G HN 1.155 nan 8.290 nan 0.000 0.486 176 E N -0.225 120.005 120.200 0.050 0.000 2.183 176 E HA 0.582 4.933 4.350 0.001 0.000 0.271 176 E C -0.535 176.231 176.600 0.277 0.000 0.919 176 E CA -0.734 55.758 56.400 0.154 0.000 0.781 176 E CB 1.438 31.189 29.700 0.085 0.000 1.140 176 E HN 0.375 nan 8.360 nan 0.000 0.402 177 L N 6.039 127.423 121.223 0.268 0.000 2.342 177 L HA 0.289 4.630 4.340 0.001 0.000 0.285 177 L C -0.088 176.848 176.870 0.109 0.000 1.095 177 L CA -0.282 54.667 54.840 0.183 0.000 0.843 177 L CB 0.154 42.296 42.059 0.139 0.000 1.201 177 L HN 0.536 nan 8.230 nan 0.000 0.445 178 I N 5.595 126.218 120.570 0.088 0.000 2.379 178 I HA 0.156 4.326 4.170 0.001 0.000 0.290 178 I C -1.132 175.009 176.117 0.040 0.000 1.063 178 I CA -1.467 59.868 61.300 0.059 0.000 1.351 178 I CB 0.583 38.613 38.000 0.050 0.000 1.410 178 I HN 0.512 nan 8.210 nan 0.000 0.505 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.115 63.100 0.025 0.000 0.800 179 P CB 0.000 31.715 31.700 0.025 0.000 0.726