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 1aij_1_M DATA FIRST_RESID 1 DATA SEQUENCE AEYQNIFSQV QVRGPADLGM TEDVNLANRS GVGPFSTLLG WFGNAQLGPI DATA SEQUENCE YLGSLGVLSL FSGLMWFFTI GIWFWYQAGW NPAVFLRDLF FFSLEPPAPE DATA SEQUENCE YGLSFAAPLK EGGLWLIASF FMFVAVWSWW GRTYLRAQAL GMGKHTAWAF DATA SEQUENCE LSAIWLWMVL GFIRPILMGS WSEAVPYGIF SHLDWTNNFS LVHGNLFYNP DATA SEQUENCE FHGLSIAFLY GSALLFAMHG ATILAVSRFG GERELEQIAD RGTAAERAAL DATA SEQUENCE FWRWTMGFNA TMEGIHRWAI WMAVLVTLTG GIGILLSGTV VDNWYVWGQN DATA SEQUENCE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.047 0.000 1.274 1 A CA 0.000 52.057 52.037 0.034 0.000 0.836 1 A CB 0.000 19.017 19.000 0.029 0.000 0.831 2 E N -0.782 119.444 120.200 0.044 0.000 2.391 2 E HA 0.371 4.721 4.350 0.000 0.000 0.255 2 E C -1.401 175.269 176.600 0.115 0.000 1.187 2 E CA -0.088 56.347 56.400 0.057 0.000 0.941 2 E CB 0.622 30.332 29.700 0.017 0.000 1.010 2 E HN 0.496 nan 8.360 nan 0.000 0.458 3 Y N 0.975 121.262 120.300 -0.021 0.000 2.331 3 Y HA 0.093 4.643 4.550 0.000 0.000 0.338 3 Y C 0.407 176.288 175.900 -0.031 0.000 0.992 3 Y CA -0.502 57.589 58.100 -0.015 0.000 1.121 3 Y CB 1.061 39.514 38.460 -0.013 0.000 1.184 3 Y HN 0.323 nan 8.280 nan 0.000 0.469 4 Q N 3.387 122.886 119.800 -0.503 0.000 2.392 4 Q HA -0.009 4.331 4.340 0.000 0.000 0.203 4 Q C 0.259 175.854 176.000 -0.675 0.000 0.917 4 Q CA 0.459 55.985 55.803 -0.462 0.000 0.939 4 Q CB -0.129 28.457 28.738 -0.253 0.000 1.063 4 Q HN 0.873 nan 8.270 nan 0.000 0.516 5 N N 0.240 118.138 118.700 -1.335 0.000 2.740 5 N HA -0.167 4.573 4.740 0.000 0.000 0.248 5 N C 0.142 175.391 175.510 -0.435 0.000 1.062 5 N CA 0.278 52.794 53.050 -0.891 0.000 0.704 5 N CB -0.877 37.326 38.487 -0.474 0.000 0.968 5 N HN 0.192 nan 8.380 nan 0.000 0.547 6 I N -1.715 118.612 120.570 -0.406 0.000 3.081 6 I HA 0.161 4.331 4.170 0.000 0.000 0.274 6 I C 0.358 176.159 176.117 -0.527 0.000 1.178 6 I CA 0.891 61.914 61.300 -0.462 0.000 1.460 6 I CB -0.396 37.291 38.000 -0.520 0.000 1.137 6 I HN 0.028 nan 8.210 nan 0.000 0.443 7 F N 0.505 120.536 119.950 0.135 0.000 2.547 7 F HA 0.398 4.925 4.527 0.000 0.000 0.316 7 F C 0.786 176.800 175.800 0.357 0.000 1.121 7 F CA -0.957 57.203 58.000 0.266 0.000 0.911 7 F CB 1.358 40.481 39.000 0.206 0.000 1.179 7 F HN -0.324 nan 8.300 nan 0.000 0.443 8 S N 2.036 118.087 115.700 0.584 0.000 2.563 8 S HA 0.022 4.492 4.470 0.000 0.000 0.284 8 S C 1.007 175.927 174.600 0.532 0.000 1.331 8 S CA -0.315 58.182 58.200 0.495 0.000 1.047 8 S CB 0.931 64.345 63.200 0.356 0.000 0.859 8 S HN 0.735 nan 8.310 nan 0.000 0.514 9 Q N 0.449 120.415 119.800 0.278 0.000 2.107 9 Q HA 0.164 4.504 4.340 0.000 0.000 0.195 9 Q C 0.300 176.457 176.000 0.262 0.000 0.964 9 Q CA 0.692 56.595 55.803 0.167 0.000 0.833 9 Q CB 0.223 28.885 28.738 -0.126 0.000 0.910 9 Q HN 0.470 nan 8.270 nan 0.000 0.465 10 V N 0.769 120.770 119.914 0.145 0.000 2.656 10 V HA 0.261 4.381 4.120 0.000 0.000 0.307 10 V C -1.464 174.628 176.094 -0.004 0.000 1.051 10 V CA -0.613 61.736 62.300 0.082 0.000 0.893 10 V CB 1.987 33.825 31.823 0.026 0.000 0.999 10 V HN 0.172 nan 8.190 nan 0.000 0.426 11 Q N 3.212 122.940 119.800 -0.120 0.000 2.235 11 Q HA 0.711 5.051 4.340 0.000 0.000 0.256 11 Q C -1.358 174.579 176.000 -0.105 0.000 0.951 11 Q CA -0.589 55.107 55.803 -0.178 0.000 0.890 11 Q CB 2.547 31.062 28.738 -0.371 0.000 1.279 11 Q HN 0.583 nan 8.270 nan 0.000 0.444 12 V N 1.972 121.841 119.914 -0.075 0.000 2.789 12 V HA 0.603 4.723 4.120 0.000 0.000 0.311 12 V C -0.986 175.083 176.094 -0.041 0.000 1.073 12 V CA -0.565 61.704 62.300 -0.051 0.000 0.921 12 V CB 2.295 34.099 31.823 -0.032 0.000 1.009 12 V HN 0.705 nan 8.190 nan 0.000 0.426 13 R N 2.246 122.715 120.500 -0.051 0.000 2.698 13 R HA 0.776 5.116 4.340 0.000 0.000 0.275 13 R C -0.534 175.719 176.300 -0.079 0.000 1.001 13 R CA -0.026 56.041 56.100 -0.054 0.000 0.896 13 R CB 2.298 32.525 30.300 -0.122 0.000 1.218 13 R HN 0.912 nan 8.270 nan 0.000 0.462 14 G N 2.028 110.789 108.800 -0.066 0.000 2.975 14 G HA2 0.542 4.502 3.960 0.000 0.000 0.291 14 G HA3 0.542 4.502 3.960 0.000 0.000 0.291 14 G C -2.679 172.171 174.900 -0.084 0.000 1.334 14 G CA -1.080 43.981 45.100 -0.065 0.000 0.843 14 G HN 0.448 nan 8.290 nan 0.000 0.548 15 P HA 0.401 nan 4.420 nan 0.000 0.266 15 P C 0.189 177.536 177.300 0.077 0.000 1.195 15 P CA 0.068 63.157 63.100 -0.020 0.000 0.768 15 P CB 0.664 32.359 31.700 -0.008 0.000 0.838 16 A N 2.458 125.369 122.820 0.152 0.000 2.561 16 A HA 0.028 4.348 4.320 0.000 0.000 0.234 16 A C 0.424 178.097 177.584 0.149 0.000 1.055 16 A CA 0.232 52.459 52.037 0.317 0.000 0.756 16 A CB -0.199 18.990 19.000 0.315 0.000 0.986 16 A HN 0.545 nan 8.150 nan 0.000 0.505 17 D N 2.265 122.734 120.400 0.115 0.000 2.317 17 D HA 0.336 4.976 4.640 0.000 0.000 0.234 17 D C 0.739 177.053 176.300 0.024 0.000 1.112 17 D CA -0.159 53.871 54.000 0.049 0.000 0.840 17 D CB 0.957 41.774 40.800 0.030 0.000 1.078 17 D HN 0.480 nan 8.370 nan 0.000 0.486 18 L N 2.931 124.166 121.223 0.020 0.000 2.492 18 L HA 0.198 4.538 4.340 0.000 0.000 0.223 18 L C 1.449 178.320 176.870 0.002 0.000 1.132 18 L CA 0.429 55.276 54.840 0.011 0.000 0.850 18 L CB -0.342 41.725 42.059 0.013 0.000 0.966 18 L HN 0.649 nan 8.230 nan 0.000 0.454 19 G N -0.505 108.293 108.800 -0.003 0.000 2.566 19 G HA2 -0.131 3.829 3.960 0.000 0.000 0.599 19 G HA3 -0.131 3.829 3.960 0.000 0.000 0.599 19 G C -0.605 174.286 174.900 -0.014 0.000 1.292 19 G CA -0.949 44.144 45.100 -0.012 0.000 0.922 19 G HN -0.189 nan 8.290 nan 0.000 0.514 20 M N 0.295 119.881 119.600 -0.023 0.000 2.255 20 M HA 0.431 4.911 4.480 0.000 0.000 0.336 20 M C 1.588 177.873 176.300 -0.024 0.000 1.135 20 M CA 0.174 55.458 55.300 -0.027 0.000 1.145 20 M CB 0.521 33.097 32.600 -0.039 0.000 1.473 20 M HN 0.701 nan 8.290 nan 0.000 0.462 21 T N -0.257 114.284 114.554 -0.022 0.000 2.980 21 T HA 0.050 4.400 4.350 0.000 0.000 0.239 21 T C 0.841 175.524 174.700 -0.028 0.000 1.011 21 T CA 0.335 62.425 62.100 -0.017 0.000 1.171 21 T CB 0.119 68.980 68.868 -0.011 0.000 0.873 21 T HN 0.678 nan 8.240 nan 0.000 0.431 22 E N 0.904 121.084 120.200 -0.034 0.000 3.360 22 E HA -0.207 4.143 4.350 0.000 0.000 0.397 22 E C -0.109 176.467 176.600 -0.039 0.000 1.549 22 E CA 1.895 58.269 56.400 -0.043 0.000 1.539 22 E CB -1.048 28.615 29.700 -0.061 0.000 1.621 22 E HN 0.413 nan 8.360 nan 0.000 0.465 23 D N 0.009 120.378 120.400 -0.051 0.000 2.463 23 D HA 0.169 4.809 4.640 0.000 0.000 0.224 23 D C -0.484 175.794 176.300 -0.035 0.000 1.174 23 D CA 0.058 54.034 54.000 -0.041 0.000 0.829 23 D CB 0.189 40.959 40.800 -0.050 0.000 0.993 23 D HN 0.001 nan 8.370 nan 0.000 0.497 24 V N 2.112 122.007 119.914 -0.032 0.000 2.585 24 V HA -0.043 4.077 4.120 0.000 0.000 0.296 24 V C 0.898 177.039 176.094 0.078 0.000 1.035 24 V CA -0.482 61.821 62.300 0.005 0.000 1.084 24 V CB 0.797 32.627 31.823 0.011 0.000 0.953 24 V HN 0.118 nan 8.190 nan 0.000 0.483 25 N N 4.654 123.449 118.700 0.160 0.000 2.402 25 N HA 0.048 4.788 4.740 0.000 0.000 0.259 25 N C 0.574 176.154 175.510 0.116 0.000 1.167 25 N CA -0.249 52.875 53.050 0.123 0.000 0.949 25 N CB 0.814 39.377 38.487 0.125 0.000 1.212 25 N HN 0.491 nan 8.380 nan 0.000 0.493 26 L N 3.662 124.918 121.223 0.054 0.000 2.261 26 L HA -0.063 4.277 4.340 0.000 0.000 0.216 26 L C 2.210 179.063 176.870 -0.029 0.000 1.114 26 L CA 1.308 56.161 54.840 0.023 0.000 0.777 26 L CB -1.271 40.795 42.059 0.011 0.000 0.910 26 L HN 0.716 nan 8.230 nan 0.000 0.440 27 A N -0.687 122.107 122.820 -0.043 0.000 1.972 27 A HA -0.176 4.144 4.320 0.000 0.000 0.219 27 A C 1.905 179.406 177.584 -0.139 0.000 1.169 27 A CA 1.521 53.515 52.037 -0.072 0.000 0.635 27 A CB -0.479 18.486 19.000 -0.058 0.000 0.810 27 A HN 0.466 nan 8.150 nan 0.000 0.446 28 N N -0.673 117.886 118.700 -0.235 0.000 2.449 28 N HA 0.044 4.784 4.740 0.000 0.000 0.191 28 N C 0.429 175.623 175.510 -0.527 0.000 1.161 28 N CA 0.262 53.022 53.050 -0.484 0.000 0.863 28 N CB -0.132 37.814 38.487 -0.902 0.000 0.980 28 N HN 0.462 nan 8.380 nan 0.000 0.458 29 R N 0.555 120.902 120.500 -0.254 0.000 2.368 29 R HA 0.247 4.587 4.340 0.000 0.000 0.302 29 R C 0.607 176.854 176.300 -0.090 0.000 1.002 29 R CA -0.338 55.685 56.100 -0.129 0.000 0.929 29 R CB 0.797 31.087 30.300 -0.016 0.000 1.073 29 R HN 0.072 nan 8.270 nan 0.000 0.464 30 S N 1.924 117.586 115.700 -0.063 0.000 2.625 30 S HA 0.478 4.948 4.470 0.000 0.000 0.262 30 S C 0.600 175.186 174.600 -0.023 0.000 1.223 30 S CA -0.439 57.735 58.200 -0.043 0.000 0.993 30 S CB 0.878 64.059 63.200 -0.031 0.000 1.051 30 S HN 0.663 nan 8.310 nan 0.000 0.562 31 G N -0.802 107.989 108.800 -0.014 0.000 2.557 31 G HA2 0.505 4.465 3.960 0.000 0.000 0.292 31 G HA3 0.505 4.465 3.960 0.000 0.000 0.292 31 G C -0.573 174.329 174.900 0.004 0.000 1.237 31 G CA -0.873 44.226 45.100 -0.001 0.000 0.978 31 G HN 0.762 nan 8.290 nan 0.000 0.498 32 V N 0.334 120.260 119.914 0.020 0.000 2.686 32 V HA 0.464 4.584 4.120 0.000 0.000 0.295 32 V C 1.372 177.481 176.094 0.025 0.000 1.055 32 V CA 0.365 62.678 62.300 0.022 0.000 1.050 32 V CB 0.870 32.742 31.823 0.082 0.000 0.984 32 V HN 0.934 nan 8.190 nan 0.000 0.482 33 G N 4.621 113.414 108.800 -0.011 0.000 2.510 33 G HA2 0.530 4.490 3.960 0.000 0.000 0.280 33 G HA3 0.530 4.490 3.960 0.000 0.000 0.280 33 G C -2.351 172.575 174.900 0.043 0.000 1.386 33 G CA -0.934 44.167 45.100 0.001 0.000 1.047 33 G HN 0.633 nan 8.290 nan 0.000 0.527 34 P HA 0.266 nan 4.420 nan 0.000 0.274 34 P C -1.242 176.137 177.300 0.132 0.000 1.260 34 P CA -0.156 63.026 63.100 0.136 0.000 0.793 34 P CB 0.658 32.410 31.700 0.086 0.000 1.048 35 F N -0.659 119.283 119.950 -0.013 0.000 2.443 35 F HA 0.340 4.867 4.527 0.000 0.000 0.335 35 F C 1.044 176.832 175.800 -0.021 0.000 1.104 35 F CA -0.339 57.649 58.000 -0.021 0.000 1.013 35 F CB 1.608 40.589 39.000 -0.032 0.000 1.136 35 F HN 0.097 nan 8.300 nan 0.000 0.470 36 S N 1.519 117.275 115.700 0.093 0.000 2.474 36 S HA 0.255 4.725 4.470 0.000 0.000 0.321 36 S C 0.791 175.409 174.600 0.031 0.000 1.080 36 S CA -0.502 57.735 58.200 0.061 0.000 1.106 36 S CB 0.852 64.076 63.200 0.040 0.000 0.984 36 S HN 0.720 nan 8.310 nan 0.000 0.464 37 T N 5.436 119.994 114.554 0.007 0.000 2.929 37 T HA -0.088 4.263 4.350 0.000 0.000 0.271 37 T C 1.650 176.291 174.700 -0.099 0.000 1.085 37 T CA 1.017 63.054 62.100 -0.106 0.000 1.125 37 T CB -0.234 68.594 68.868 -0.068 0.000 0.874 37 T HN 0.535 nan 8.240 nan 0.000 0.494 38 L N 0.931 122.203 121.223 0.081 0.000 2.005 38 L HA 0.109 4.449 4.340 0.000 0.000 0.207 38 L C 2.141 179.145 176.870 0.223 0.000 1.072 38 L CA 1.573 56.546 54.840 0.223 0.000 0.744 38 L CB -0.618 41.535 42.059 0.157 0.000 0.895 38 L HN 0.217 nan 8.230 nan 0.000 0.433 39 L N -0.685 120.618 121.223 0.133 0.000 2.079 39 L HA -0.152 4.188 4.340 0.000 0.000 0.210 39 L C 2.473 179.438 176.870 0.158 0.000 1.081 39 L CA 1.244 56.177 54.840 0.154 0.000 0.752 39 L CB -1.461 40.652 42.059 0.089 0.000 0.896 39 L HN 0.492 nan 8.230 nan 0.000 0.433 40 G N -0.866 107.949 108.800 0.026 0.000 2.479 40 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 40 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 40 G C 1.155 176.024 174.900 -0.052 0.000 1.115 40 G CA 0.237 45.296 45.100 -0.069 0.000 0.757 40 G HN 0.440 nan 8.290 nan 0.000 0.560 41 W N -1.414 119.998 121.300 0.188 0.000 2.519 41 W HA 0.252 4.912 4.660 0.000 0.000 0.266 41 W C 1.910 178.679 176.519 0.416 0.000 1.253 41 W CA -0.268 57.230 57.345 0.254 0.000 1.274 41 W CB -0.045 29.538 29.460 0.206 0.000 1.114 41 W HN 0.175 nan 8.180 nan 0.000 0.596 42 F N -1.110 119.076 119.950 0.393 0.000 2.592 42 F HA 0.425 4.952 4.527 0.000 0.000 0.280 42 F C 1.371 177.244 175.800 0.122 0.000 1.083 42 F CA 1.190 59.355 58.000 0.276 0.000 1.365 42 F CB -0.202 38.965 39.000 0.277 0.000 1.100 42 F HN -0.241 nan 8.300 nan 0.000 0.633 43 G N -0.566 108.320 108.800 0.142 0.000 3.003 43 G HA2 0.194 4.154 3.960 0.000 0.000 0.243 43 G HA3 0.194 4.154 3.960 0.000 0.000 0.243 43 G C -1.312 173.602 174.900 0.023 0.000 1.176 43 G CA -0.752 44.353 45.100 0.008 0.000 0.812 43 G HN -0.091 nan 8.290 nan 0.000 0.584 44 N N 0.450 119.151 118.700 0.001 0.000 2.525 44 N HA 0.436 5.176 4.740 0.000 0.000 0.271 44 N C 1.044 176.538 175.510 -0.026 0.000 1.194 44 N CA 0.392 53.430 53.050 -0.019 0.000 0.964 44 N CB 1.729 40.189 38.487 -0.045 0.000 1.126 44 N HN 0.553 nan 8.380 nan 0.000 0.452 45 A N 1.852 124.654 122.820 -0.031 0.000 2.081 45 A HA -0.045 4.275 4.320 0.000 0.000 0.214 45 A C 0.954 178.413 177.584 -0.208 0.000 1.158 45 A CA 0.414 52.433 52.037 -0.031 0.000 0.724 45 A CB -0.171 18.879 19.000 0.085 0.000 0.826 45 A HN 0.742 nan 8.150 nan 0.000 0.463 46 Q N 0.208 119.753 119.800 -0.424 0.000 2.332 46 Q HA 0.369 4.709 4.340 0.000 0.000 0.263 46 Q C -1.534 174.185 176.000 -0.468 0.000 0.979 46 Q CA -0.185 55.083 55.803 -0.891 0.000 0.885 46 Q CB 0.411 28.661 28.738 -0.814 0.000 1.218 46 Q HN 0.261 nan 8.270 nan 0.000 0.405 47 L N 3.438 124.394 121.223 -0.444 0.000 2.329 47 L HA 0.665 5.005 4.340 0.000 0.000 0.279 47 L C 0.305 177.067 176.870 -0.180 0.000 1.014 47 L CA 1.024 55.735 54.840 -0.215 0.000 0.814 47 L CB 1.350 43.330 42.059 -0.131 0.000 1.257 47 L HN 0.902 nan 8.230 nan 0.000 0.424 48 G N 3.874 112.609 108.800 -0.108 0.000 2.828 48 G HA2 -0.105 3.855 3.960 0.000 0.000 0.463 48 G HA3 -0.105 3.855 3.960 0.000 0.000 0.463 48 G C -2.831 172.026 174.900 -0.072 0.000 1.394 48 G CA -0.697 44.362 45.100 -0.067 0.000 0.862 48 G HN 0.546 nan 8.290 nan 0.000 0.540 49 P HA 0.564 nan 4.420 nan 0.000 0.274 49 P C -0.126 177.173 177.300 -0.000 0.000 1.256 49 P CA -0.336 62.755 63.100 -0.015 0.000 0.795 49 P CB 1.146 32.843 31.700 -0.005 0.000 1.038 50 I N -0.137 120.440 120.570 0.011 0.000 2.785 50 I HA 0.374 4.544 4.170 0.000 0.000 0.302 50 I C -1.125 175.026 176.117 0.057 0.000 1.069 50 I CA -1.467 59.856 61.300 0.040 0.000 1.045 50 I CB 2.024 40.049 38.000 0.042 0.000 1.236 50 I HN 0.230 nan 8.210 nan 0.000 0.429 51 Y N 6.592 126.862 120.300 -0.050 0.000 2.308 51 Y HA 0.582 5.132 4.550 0.000 0.000 0.329 51 Y C -1.031 174.835 175.900 -0.057 0.000 1.111 51 Y CA -0.311 57.752 58.100 -0.062 0.000 1.179 51 Y CB 1.060 39.465 38.460 -0.092 0.000 1.201 51 Y HN 0.409 nan 8.280 nan 0.000 0.483 52 L N 7.193 128.218 121.223 -0.329 0.000 2.502 52 L HA 0.415 4.755 4.340 0.000 0.000 0.249 52 L C 0.492 177.224 176.870 -0.230 0.000 1.446 52 L CA -0.438 54.314 54.840 -0.146 0.000 0.887 52 L CB 0.671 42.672 42.059 -0.096 0.000 1.126 52 L HN 0.861 nan 8.230 nan 0.000 0.509 53 G N -0.440 108.285 108.800 -0.126 0.000 2.563 53 G HA2 0.247 4.207 3.960 0.000 0.000 0.283 53 G HA3 0.247 4.207 3.960 0.000 0.000 0.283 53 G C 0.855 175.768 174.900 0.022 0.000 1.309 53 G CA -0.140 44.942 45.100 -0.031 0.000 1.022 53 G HN 0.342 nan 8.290 nan 0.000 0.501 54 S N -0.676 115.043 115.700 0.031 0.000 2.387 54 S HA -0.176 4.294 4.470 0.000 0.000 0.230 54 S C 2.285 176.920 174.600 0.058 0.000 1.035 54 S CA 1.196 59.416 58.200 0.033 0.000 1.014 54 S CB -0.333 62.886 63.200 0.031 0.000 0.836 54 S HN 0.342 nan 8.310 nan 0.000 0.466 55 L N 1.864 123.127 121.223 0.067 0.000 2.056 55 L HA 0.073 4.413 4.340 0.000 0.000 0.207 55 L C 2.387 179.305 176.870 0.079 0.000 1.078 55 L CA 1.823 56.705 54.840 0.070 0.000 0.749 55 L CB -1.431 40.652 42.059 0.040 0.000 0.901 55 L HN 0.328 nan 8.230 nan 0.000 0.433 56 G N -1.363 107.472 108.800 0.059 0.000 2.418 56 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 56 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 56 G C 1.572 176.557 174.900 0.142 0.000 1.158 56 G CA 1.069 46.218 45.100 0.082 0.000 0.771 56 G HN 0.312 nan 8.290 nan 0.000 0.545 57 V N 0.646 120.619 119.914 0.098 0.000 2.295 57 V HA -0.130 3.990 4.120 0.000 0.000 0.246 57 V C 2.670 178.855 176.094 0.151 0.000 1.049 57 V CA 1.643 64.001 62.300 0.097 0.000 1.024 57 V CB -0.461 31.384 31.823 0.038 0.000 0.648 57 V HN 0.358 nan 8.190 nan 0.000 0.447 58 L N 0.010 121.323 121.223 0.150 0.000 2.017 58 L HA -0.128 4.212 4.340 0.000 0.000 0.208 58 L C 2.616 179.629 176.870 0.238 0.000 1.073 58 L CA 2.403 57.365 54.840 0.204 0.000 0.745 58 L CB -0.928 41.231 42.059 0.167 0.000 0.894 58 L HN 0.312 nan 8.230 nan 0.000 0.432 59 S N -0.911 114.926 115.700 0.228 0.000 2.359 59 S HA -0.201 4.269 4.470 0.000 0.000 0.224 59 S C 2.087 176.809 174.600 0.202 0.000 1.035 59 S CA 1.800 60.152 58.200 0.254 0.000 1.018 59 S CB -0.447 63.014 63.200 0.434 0.000 0.876 59 S HN 0.489 nan 8.310 nan 0.000 0.448 60 L N -0.205 121.148 121.223 0.216 0.000 2.046 60 L HA -0.059 4.281 4.340 0.000 0.000 0.208 60 L C 2.247 179.193 176.870 0.127 0.000 1.077 60 L CA 1.530 56.455 54.840 0.142 0.000 0.747 60 L CB -0.423 41.722 42.059 0.144 0.000 0.896 60 L HN 0.404 nan 8.230 nan 0.000 0.432 61 F N 0.229 120.195 119.950 0.027 0.000 2.051 61 F HA -0.252 4.275 4.527 0.000 0.000 0.296 61 F C 2.656 178.427 175.800 -0.049 0.000 1.122 61 F CA 1.966 59.959 58.000 -0.012 0.000 1.201 61 F CB -0.496 38.510 39.000 0.010 0.000 0.978 61 F HN -0.046 nan 8.300 nan 0.000 0.472 62 S N 0.228 115.888 115.700 -0.066 0.000 2.383 62 S HA -0.132 4.338 4.470 0.000 0.000 0.229 62 S C 2.304 176.830 174.600 -0.123 0.000 1.030 62 S CA 1.143 59.257 58.200 -0.143 0.000 1.002 62 S CB -1.283 62.005 63.200 0.147 0.000 0.829 62 S HN 0.623 nan 8.310 nan 0.000 0.467 63 G N 1.540 110.321 108.800 -0.031 0.000 2.402 63 G HA2 -0.083 3.877 3.960 0.000 0.000 0.216 63 G HA3 -0.083 3.877 3.960 0.000 0.000 0.216 63 G C 1.318 176.271 174.900 0.089 0.000 1.162 63 G CA 0.427 45.558 45.100 0.052 0.000 0.777 63 G HN 0.431 nan 8.290 nan 0.000 0.539 64 L N -0.014 121.171 121.223 -0.064 0.000 2.093 64 L HA -0.031 4.310 4.340 0.000 0.000 0.208 64 L C 3.029 179.838 176.870 -0.102 0.000 1.085 64 L CA 0.538 55.338 54.840 -0.067 0.000 0.755 64 L CB -0.320 41.667 42.059 -0.119 0.000 0.904 64 L HN 0.145 nan 8.230 nan 0.000 0.435 65 M N -1.233 118.102 119.600 -0.441 0.000 2.159 65 M HA -0.231 4.249 4.480 0.000 0.000 0.263 65 M C 2.089 178.225 176.300 -0.273 0.000 1.063 65 M CA 1.611 56.507 55.300 -0.674 0.000 1.110 65 M CB -1.255 30.238 32.600 -1.844 0.000 1.374 65 M HN 0.433 nan 8.290 nan 0.000 0.411 66 W N 0.688 121.836 121.300 -0.253 0.000 2.333 66 W HA -0.277 4.383 4.660 0.000 0.000 0.316 66 W C 2.273 178.747 176.519 -0.075 0.000 1.215 66 W CA 1.643 58.954 57.345 -0.057 0.000 1.278 66 W CB -1.045 28.382 29.460 -0.055 0.000 1.154 66 W HN 0.199 nan 8.180 nan 0.000 0.486 67 F N -0.088 119.718 119.950 -0.240 0.000 2.171 67 F HA -0.199 4.328 4.527 0.000 0.000 0.300 67 F C 2.279 177.943 175.800 -0.226 0.000 1.090 67 F CA 2.224 59.993 58.000 -0.386 0.000 1.293 67 F CB -0.977 37.926 39.000 -0.163 0.000 1.013 67 F HN -0.026 nan 8.300 nan 0.000 0.486 68 F N 0.848 120.756 119.950 -0.070 0.000 2.146 68 F HA -0.134 4.393 4.527 0.000 0.000 0.298 68 F C 2.362 178.101 175.800 -0.102 0.000 1.096 68 F CA 2.118 60.076 58.000 -0.070 0.000 1.275 68 F CB -1.059 37.909 39.000 -0.053 0.000 1.008 68 F HN -0.125 nan 8.300 nan 0.000 0.480 69 T N 1.538 115.980 114.554 -0.185 0.000 2.746 69 T HA -0.188 4.162 4.350 0.000 0.000 0.267 69 T C 2.170 176.711 174.700 -0.266 0.000 1.039 69 T CA 2.055 64.039 62.100 -0.193 0.000 1.142 69 T CB -0.519 68.374 68.868 0.043 0.000 0.866 69 T HN 0.287 nan 8.240 nan 0.000 0.444 70 I N 1.220 121.522 120.570 -0.448 0.000 2.202 70 I HA -0.075 4.095 4.170 0.000 0.000 0.242 70 I C 2.956 178.698 176.117 -0.625 0.000 1.091 70 I CA 1.281 62.234 61.300 -0.579 0.000 1.368 70 I CB -0.814 36.606 38.000 -0.967 0.000 1.058 70 I HN 0.315 nan 8.210 nan 0.000 0.410 71 G N 0.965 109.387 108.800 -0.631 0.000 2.421 71 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 71 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 71 G C 1.774 176.667 174.900 -0.012 0.000 1.171 71 G CA 0.626 45.505 45.100 -0.370 0.000 0.775 71 G HN 0.364 nan 8.290 nan 0.000 0.543 72 I N -0.792 119.674 120.570 -0.174 0.000 2.315 72 I HA -0.076 4.094 4.170 0.000 0.000 0.248 72 I C 2.458 178.649 176.117 0.124 0.000 1.117 72 I CA 0.969 62.254 61.300 -0.025 0.000 1.404 72 I CB -0.072 37.696 38.000 -0.387 0.000 1.071 72 I HN 0.492 nan 8.210 nan 0.000 0.419 73 W N 0.885 122.168 121.300 -0.029 0.000 2.358 73 W HA -0.281 4.379 4.660 0.000 0.000 0.303 73 W C 2.093 178.669 176.519 0.096 0.000 1.208 73 W CA 1.077 58.470 57.345 0.080 0.000 1.274 73 W CB -0.333 29.203 29.460 0.126 0.000 1.138 73 W HN 0.107 nan 8.180 nan 0.000 0.515 74 F N -0.365 119.415 119.950 -0.283 0.000 2.102 74 F HA -0.145 4.382 4.527 0.000 0.000 0.298 74 F C 2.122 177.391 175.800 -0.886 0.000 1.105 74 F CA 1.251 58.837 58.000 -0.689 0.000 1.239 74 F CB -1.678 37.112 39.000 -0.350 0.000 0.991 74 F HN -0.098 nan 8.300 nan 0.000 0.474 75 W N -1.383 119.752 121.300 -0.275 0.000 2.363 75 W HA -0.261 4.399 4.660 0.000 0.000 0.296 75 W C 2.622 178.429 176.519 -1.186 0.000 1.212 75 W CA 1.653 58.696 57.345 -0.505 0.000 1.260 75 W CB -0.928 28.358 29.460 -0.289 0.000 1.131 75 W HN 0.072 nan 8.180 nan 0.000 0.530 76 Y N 1.164 120.723 120.300 -1.235 0.000 2.145 76 Y HA -0.297 4.253 4.550 0.000 0.000 0.286 76 Y C 2.311 177.596 175.900 -1.026 0.000 1.145 76 Y CA 2.153 59.411 58.100 -1.405 0.000 1.148 76 Y CB -0.893 37.094 38.460 -0.789 0.000 0.981 76 Y HN 0.005 nan 8.280 nan 0.000 0.507 77 Q N -0.381 118.699 119.800 -1.199 0.000 2.226 77 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 77 Q C 1.991 177.518 176.000 -0.789 0.000 0.975 77 Q CA 1.064 56.229 55.803 -1.062 0.000 0.866 77 Q CB -0.284 27.881 28.738 -0.956 0.000 0.915 77 Q HN 0.592 nan 8.270 nan 0.000 0.440 78 A N 0.156 122.459 122.820 -0.861 0.000 2.278 78 A HA 0.300 4.620 4.320 0.000 0.000 0.212 78 A C 1.380 178.768 177.584 -0.325 0.000 1.213 78 A CA 0.572 52.350 52.037 -0.430 0.000 0.840 78 A CB -0.369 18.417 19.000 -0.358 0.000 0.866 78 A HN 0.414 nan 8.150 nan 0.000 0.489 79 G N -2.023 106.454 108.800 -0.538 0.000 2.258 79 G HA2 -0.327 3.633 3.960 0.000 0.000 0.274 79 G HA3 -0.327 3.633 3.960 0.000 0.000 0.274 79 G C 0.338 175.197 174.900 -0.068 0.000 1.021 79 G CA 0.318 45.206 45.100 -0.353 0.000 0.798 79 G HN 1.115 nan 8.290 nan 0.000 0.507 80 W N -2.320 119.043 121.300 0.106 0.000 3.904 80 W HA -0.214 4.446 4.660 0.000 0.000 0.312 80 W C 0.750 177.454 176.519 0.308 0.000 1.159 80 W CA 0.401 57.909 57.345 0.272 0.000 0.704 80 W CB -1.869 27.659 29.460 0.114 0.000 2.209 80 W HN 0.632 nan 8.180 nan 0.000 1.468 81 N N 0.967 119.867 118.700 0.333 0.000 2.439 81 N HA 0.197 4.937 4.740 0.000 0.000 0.249 81 N C -1.117 174.569 175.510 0.293 0.000 1.003 81 N CA -1.914 51.297 53.050 0.268 0.000 0.942 81 N CB 1.457 40.025 38.487 0.135 0.000 1.115 81 N HN -0.244 nan 8.380 nan 0.000 0.505 82 P HA -0.157 nan 4.420 nan 0.000 0.216 82 P C 0.759 178.177 177.300 0.197 0.000 1.154 82 P CA 1.689 64.993 63.100 0.339 0.000 0.865 82 P CB 0.268 32.161 31.700 0.323 0.000 0.789 83 A N -1.074 121.828 122.820 0.138 0.000 1.930 83 A HA -0.111 4.209 4.320 0.000 0.000 0.217 83 A C 2.280 179.890 177.584 0.042 0.000 1.175 83 A CA 1.495 53.578 52.037 0.077 0.000 0.627 83 A CB -1.498 17.533 19.000 0.052 0.000 0.815 83 A HN 0.045 nan 8.150 nan 0.000 0.443 84 V N -1.366 118.579 119.914 0.053 0.000 2.453 84 V HA -0.179 3.941 4.120 0.000 0.000 0.247 84 V C 2.207 178.343 176.094 0.071 0.000 1.048 84 V CA 1.789 64.102 62.300 0.021 0.000 1.049 84 V CB -0.903 30.933 31.823 0.022 0.000 0.672 84 V HN 0.624 nan 8.190 nan 0.000 0.457 85 F N 0.500 120.390 119.950 -0.100 0.000 2.126 85 F HA -0.182 4.345 4.527 0.000 0.000 0.299 85 F C 2.004 177.749 175.800 -0.092 0.000 1.096 85 F CA 1.758 59.660 58.000 -0.164 0.000 1.255 85 F CB -0.115 38.417 39.000 -0.779 0.000 0.997 85 F HN 0.030 nan 8.300 nan 0.000 0.479 86 L N 0.226 121.455 121.223 0.011 0.000 2.109 86 L HA -0.135 4.205 4.340 0.000 0.000 0.207 86 L C 2.598 179.339 176.870 -0.214 0.000 1.086 86 L CA 1.435 56.219 54.840 -0.093 0.000 0.760 86 L CB -0.652 41.422 42.059 0.025 0.000 0.910 86 L HN 0.171 nan 8.230 nan 0.000 0.437 87 R N -0.578 119.812 120.500 -0.183 0.000 2.115 87 R HA -0.064 4.276 4.340 0.000 0.000 0.226 87 R C 0.586 176.692 176.300 -0.324 0.000 1.100 87 R CA 1.333 57.299 56.100 -0.223 0.000 0.980 87 R CB -0.306 29.887 30.300 -0.179 0.000 0.875 87 R HN 0.179 nan 8.270 nan 0.000 0.445 88 D N 0.444 120.563 120.400 -0.469 0.000 2.424 88 D HA 0.036 4.676 4.640 0.000 0.000 0.220 88 D C 1.191 176.849 176.300 -1.071 0.000 1.150 88 D CA -0.174 53.397 54.000 -0.715 0.000 0.831 88 D CB 0.625 40.819 40.800 -1.011 0.000 0.981 88 D HN 0.091 nan 8.370 nan 0.000 0.500 89 L N 0.212 120.967 121.223 -0.780 0.000 2.043 89 L HA -0.181 4.159 4.340 0.000 0.000 0.212 89 L C 1.474 178.122 176.870 -0.370 0.000 1.075 89 L CA 1.755 56.219 54.840 -0.626 0.000 0.752 89 L CB -0.448 41.304 42.059 -0.511 0.000 0.891 89 L HN -0.053 nan 8.230 nan 0.000 0.432 90 F N -1.597 117.976 119.950 -0.627 0.000 2.661 90 F HA 0.006 4.533 4.527 0.000 0.000 0.298 90 F C 1.924 177.111 175.800 -1.023 0.000 1.137 90 F CA 0.250 57.681 58.000 -0.949 0.000 1.454 90 F CB -1.139 36.918 39.000 -1.572 0.000 1.103 90 F HN 0.074 nan 8.300 nan 0.000 0.577 91 F N -1.760 117.835 119.950 -0.591 0.000 2.619 91 F HA 0.110 4.637 4.527 0.000 0.000 0.293 91 F C 0.936 176.474 175.800 -0.436 0.000 1.119 91 F CA -0.400 57.367 58.000 -0.389 0.000 1.445 91 F CB -0.657 38.108 39.000 -0.393 0.000 1.119 91 F HN -0.336 nan 8.300 nan 0.000 0.573 92 F N 0.298 120.022 119.950 -0.376 0.000 2.485 92 F HA 0.353 4.880 4.527 0.000 0.000 0.327 92 F C 0.758 176.241 175.800 -0.529 0.000 1.203 92 F CA -0.579 56.997 58.000 -0.707 0.000 1.295 92 F CB 0.177 38.206 39.000 -1.620 0.000 1.191 92 F HN -0.357 nan 8.300 nan 0.000 0.588 93 S N 1.520 117.261 115.700 0.069 0.000 2.563 93 S HA 0.406 4.876 4.470 0.000 0.000 0.279 93 S C -1.519 173.477 174.600 0.659 0.000 1.155 93 S CA -0.785 57.652 58.200 0.394 0.000 0.928 93 S CB 0.652 64.024 63.200 0.287 0.000 1.107 93 S HN 0.618 nan 8.310 nan 0.000 0.462 94 L N 4.398 126.020 121.223 0.665 0.000 2.255 94 L HA 0.530 4.870 4.340 0.000 0.000 0.289 94 L C -0.323 176.753 176.870 0.343 0.000 1.046 94 L CA -0.324 54.732 54.840 0.361 0.000 0.816 94 L CB 0.710 43.010 42.059 0.400 0.000 1.197 94 L HN 0.677 nan 8.230 nan 0.000 0.427 95 E N 5.669 125.939 120.200 0.117 0.000 2.214 95 E HA 0.416 4.766 4.350 0.000 0.000 0.274 95 E C -2.306 174.106 176.600 -0.313 0.000 0.977 95 E CA -1.962 54.419 56.400 -0.032 0.000 0.827 95 E CB 1.441 31.148 29.700 0.013 0.000 1.130 95 E HN 0.368 nan 8.360 nan 0.000 0.394 96 P HA 0.079 nan 4.420 nan 0.000 0.270 96 P C -2.466 174.579 177.300 -0.425 0.000 1.227 96 P CA -0.914 61.502 63.100 -1.140 0.000 0.788 96 P CB -0.450 30.513 31.700 -1.228 0.000 0.926 97 P HA 0.018 nan 4.420 nan 0.000 0.265 97 P C -0.341 177.005 177.300 0.077 0.000 1.187 97 P CA 0.498 63.548 63.100 -0.084 0.000 0.766 97 P CB 0.096 31.775 31.700 -0.035 0.000 0.820 98 A N 5.891 128.870 122.820 0.265 0.000 2.448 98 A HA 0.188 4.508 4.320 0.000 0.000 0.239 98 A C -1.182 176.498 177.584 0.160 0.000 1.080 98 A CA -0.673 51.484 52.037 0.199 0.000 0.779 98 A CB -1.088 18.035 19.000 0.206 0.000 1.026 98 A HN 0.437 nan 8.150 nan 0.000 0.499 99 P HA -0.233 nan 4.420 nan 0.000 0.216 99 P C 1.140 178.414 177.300 -0.044 0.000 1.153 99 P CA 1.928 65.025 63.100 -0.005 0.000 0.858 99 P CB -0.058 31.625 31.700 -0.028 0.000 0.789 100 E N -1.506 118.622 120.200 -0.120 0.000 2.273 100 E HA -0.244 4.107 4.350 0.000 0.000 0.198 100 E C 1.124 177.565 176.600 -0.264 0.000 1.002 100 E CA 1.230 57.494 56.400 -0.228 0.000 0.828 100 E CB -1.208 28.285 29.700 -0.345 0.000 0.747 100 E HN 0.327 nan 8.360 nan 0.000 0.491 101 Y N 1.191 121.481 120.300 -0.018 0.000 2.561 101 Y HA 0.134 4.684 4.550 0.000 0.000 0.291 101 Y C 1.963 177.839 175.900 -0.040 0.000 1.141 101 Y CA 0.576 58.672 58.100 -0.007 0.000 1.303 101 Y CB -0.164 38.314 38.460 0.029 0.000 1.015 101 Y HN 0.284 nan 8.280 nan 0.000 0.547 102 G N 0.798 109.616 108.800 0.031 0.000 2.629 102 G HA2 -0.357 3.603 3.960 0.000 0.000 0.313 102 G HA3 -0.357 3.603 3.960 0.000 0.000 0.313 102 G C 0.604 175.375 174.900 -0.215 0.000 1.217 102 G CA 0.638 45.684 45.100 -0.091 0.000 0.994 102 G HN 0.272 nan 8.290 nan 0.000 0.549 103 L N 2.007 123.045 121.223 -0.308 0.000 2.818 103 L HA 0.360 4.700 4.340 0.000 0.000 0.243 103 L C 1.592 178.324 176.870 -0.230 0.000 1.185 103 L CA 0.487 54.977 54.840 -0.584 0.000 0.988 103 L CB 0.156 41.857 42.059 -0.597 0.000 1.292 103 L HN 0.659 nan 8.230 nan 0.000 0.519 104 S N -1.130 114.522 115.700 -0.080 0.000 2.614 104 S HA 0.277 4.747 4.470 0.000 0.000 0.265 104 S C 0.159 174.646 174.600 -0.188 0.000 1.303 104 S CA -0.353 57.785 58.200 -0.103 0.000 1.000 104 S CB 0.640 63.878 63.200 0.063 0.000 0.935 104 S HN 0.133 nan 8.310 nan 0.000 0.551 105 F N 0.124 120.181 119.950 0.178 0.000 2.668 105 F HA 0.457 4.984 4.527 0.000 0.000 0.297 105 F C 1.670 177.482 175.800 0.020 0.000 1.124 105 F CA -0.342 57.703 58.000 0.075 0.000 1.353 105 F CB -0.417 38.603 39.000 0.034 0.000 0.992 105 F HN 0.771 nan 8.300 nan 0.000 0.524 106 A N 0.112 123.013 122.820 0.136 0.000 2.337 106 A HA 0.608 4.928 4.320 0.000 0.000 0.227 106 A C 1.258 178.834 177.584 -0.013 0.000 1.259 106 A CA 0.063 52.162 52.037 0.103 0.000 0.870 106 A CB -0.744 18.349 19.000 0.156 0.000 0.927 106 A HN 0.157 nan 8.150 nan 0.000 0.497 107 A N 1.236 123.925 122.820 -0.217 0.000 2.440 107 A HA 0.545 4.865 4.320 0.000 0.000 0.251 107 A C -2.348 175.072 177.584 -0.274 0.000 1.089 107 A CA -1.157 50.510 52.037 -0.618 0.000 0.779 107 A CB -0.345 18.222 19.000 -0.723 0.000 1.022 107 A HN 0.253 nan 8.150 nan 0.000 0.492 108 P HA 0.013 nan 4.420 nan 0.000 0.265 108 P C 0.980 178.226 177.300 -0.090 0.000 1.187 108 P CA -0.065 62.991 63.100 -0.074 0.000 0.766 108 P CB 0.402 32.096 31.700 -0.008 0.000 0.820 109 L N 2.423 123.616 121.223 -0.049 0.000 2.013 109 L HA -0.254 4.086 4.340 0.000 0.000 0.212 109 L C 1.981 178.789 176.870 -0.103 0.000 1.073 109 L CA 1.894 56.701 54.840 -0.056 0.000 0.753 109 L CB -0.480 41.570 42.059 -0.015 0.000 0.890 109 L HN 0.454 nan 8.230 nan 0.000 0.432 110 K N -0.267 120.101 120.400 -0.053 0.000 2.486 110 K HA -0.034 4.286 4.320 0.000 0.000 0.194 110 K C 0.215 176.723 176.600 -0.154 0.000 1.033 110 K CA 0.615 56.863 56.287 -0.066 0.000 1.004 110 K CB 0.103 32.714 32.500 0.186 0.000 0.798 110 K HN 0.393 nan 8.250 nan 0.000 0.495 111 E N -0.173 119.958 120.200 -0.114 0.000 3.896 111 E HA 0.168 4.518 4.350 0.000 0.000 0.217 111 E C 0.215 176.709 176.600 -0.177 0.000 1.150 111 E CA -0.294 56.051 56.400 -0.092 0.000 1.338 111 E CB 1.158 30.864 29.700 0.011 0.000 1.242 111 E HN 0.355 nan 8.360 nan 0.000 0.435 112 G N 0.133 108.820 108.800 -0.189 0.000 2.541 112 G HA2 -0.264 3.696 3.960 0.000 0.000 0.201 112 G HA3 -0.264 3.696 3.960 0.000 0.000 0.201 112 G C 1.160 176.026 174.900 -0.056 0.000 1.026 112 G CA -0.166 44.845 45.100 -0.148 0.000 0.687 112 G HN 0.478 nan 8.290 nan 0.000 0.492 113 G N 0.742 109.479 108.800 -0.106 0.000 2.418 113 G HA2 0.058 4.018 3.960 0.000 0.000 0.217 113 G HA3 0.058 4.018 3.960 0.000 0.000 0.217 113 G C 1.737 176.623 174.900 -0.025 0.000 1.158 113 G CA 1.662 46.731 45.100 -0.052 0.000 0.771 113 G HN 0.598 nan 8.290 nan 0.000 0.545 114 L N -0.667 120.517 121.223 -0.066 0.000 2.083 114 L HA 0.085 4.425 4.340 0.000 0.000 0.209 114 L C 2.328 179.202 176.870 0.007 0.000 1.083 114 L CA 1.028 55.833 54.840 -0.058 0.000 0.752 114 L CB -0.985 40.972 42.059 -0.170 0.000 0.899 114 L HN 0.534 nan 8.230 nan 0.000 0.433 115 W N -0.174 121.050 121.300 -0.125 0.000 2.355 115 W HA -0.224 4.436 4.660 0.000 0.000 0.309 115 W C 2.343 178.875 176.519 0.021 0.000 1.206 115 W CA 1.625 58.974 57.345 0.008 0.000 1.284 115 W CB -0.197 29.227 29.460 -0.060 0.000 1.145 115 W HN 0.064 nan 8.180 nan 0.000 0.502 116 L N 0.203 121.520 121.223 0.156 0.000 2.013 116 L HA -0.289 4.051 4.340 0.000 0.000 0.212 116 L C 2.449 179.245 176.870 -0.122 0.000 1.073 116 L CA 1.729 56.541 54.840 -0.047 0.000 0.753 116 L CB -0.925 41.158 42.059 0.040 0.000 0.890 116 L HN 0.054 nan 8.230 nan 0.000 0.432 117 I N -0.432 120.082 120.570 -0.093 0.000 2.226 117 I HA -0.297 3.873 4.170 0.000 0.000 0.245 117 I C 2.790 178.874 176.117 -0.054 0.000 1.100 117 I CA 1.157 62.370 61.300 -0.144 0.000 1.374 117 I CB -0.424 37.526 38.000 -0.083 0.000 1.057 117 I HN 0.220 nan 8.210 nan 0.000 0.413 118 A N 0.127 122.957 122.820 0.016 0.000 1.883 118 A HA -0.221 4.099 4.320 0.000 0.000 0.217 118 A C 2.475 180.155 177.584 0.160 0.000 1.186 118 A CA 2.326 54.430 52.037 0.112 0.000 0.624 118 A CB -0.817 18.061 19.000 -0.204 0.000 0.822 118 A HN 0.402 nan 8.150 nan 0.000 0.444 119 S N -1.086 114.563 115.700 -0.085 0.000 2.382 119 S HA -0.144 4.326 4.470 0.000 0.000 0.228 119 S C 1.642 176.420 174.600 0.296 0.000 1.027 119 S CA 1.454 59.667 58.200 0.021 0.000 0.991 119 S CB -0.533 62.354 63.200 -0.523 0.000 0.823 119 S HN 0.631 nan 8.310 nan 0.000 0.469 120 F N 1.873 121.824 119.950 0.002 0.000 2.075 120 F HA -0.119 4.408 4.527 0.000 0.000 0.297 120 F C 1.731 177.602 175.800 0.119 0.000 1.113 120 F CA 1.278 59.265 58.000 -0.021 0.000 1.218 120 F CB -0.487 38.338 39.000 -0.291 0.000 0.984 120 F HN 0.100 nan 8.300 nan 0.000 0.472 121 F N 0.135 120.166 119.950 0.134 0.000 2.134 121 F HA -0.219 4.308 4.527 0.000 0.000 0.299 121 F C 2.655 178.415 175.800 -0.067 0.000 1.097 121 F CA 1.717 59.728 58.000 0.018 0.000 1.264 121 F CB -1.156 37.945 39.000 0.168 0.000 1.001 121 F HN 0.081 nan 8.300 nan 0.000 0.479 122 M N -1.463 118.181 119.600 0.073 0.000 2.229 122 M HA -0.197 4.283 4.480 0.000 0.000 0.264 122 M C 2.231 178.541 176.300 0.016 0.000 1.063 122 M CA 1.465 56.580 55.300 -0.309 0.000 1.114 122 M CB -0.340 31.864 32.600 -0.661 0.000 1.387 122 M HN 0.161 nan 8.290 nan 0.000 0.420 123 F N 0.264 120.302 119.950 0.147 0.000 2.075 123 F HA -0.201 4.326 4.527 0.000 0.000 0.297 123 F C 1.867 177.756 175.800 0.149 0.000 1.113 123 F CA 1.897 60.042 58.000 0.241 0.000 1.218 123 F CB -0.532 38.457 39.000 -0.019 0.000 0.984 123 F HN -0.116 nan 8.300 nan 0.000 0.472 124 V N 0.724 120.711 119.914 0.122 0.000 2.287 124 V HA -0.350 3.770 4.120 0.000 0.000 0.248 124 V C 2.736 178.855 176.094 0.042 0.000 1.053 124 V CA 1.908 64.231 62.300 0.039 0.000 1.027 124 V CB -1.653 30.100 31.823 -0.116 0.000 0.646 124 V HN 0.519 nan 8.190 nan 0.000 0.447 125 A N -0.345 122.472 122.820 -0.005 0.000 1.883 125 A HA -0.176 4.144 4.320 0.000 0.000 0.217 125 A C 2.394 179.942 177.584 -0.060 0.000 1.186 125 A CA 2.270 54.295 52.037 -0.019 0.000 0.624 125 A CB -0.721 18.210 19.000 -0.115 0.000 0.822 125 A HN 0.344 nan 8.150 nan 0.000 0.444 126 V N -2.435 117.306 119.914 -0.289 0.000 2.358 126 V HA -0.261 3.859 4.120 0.000 0.000 0.246 126 V C 2.247 178.144 176.094 -0.328 0.000 1.047 126 V CA 1.721 63.742 62.300 -0.465 0.000 1.035 126 V CB -0.982 30.129 31.823 -1.186 0.000 0.658 126 V HN 0.792 nan 8.190 nan 0.000 0.452 127 W N 0.223 121.397 121.300 -0.210 0.000 2.402 127 W HA -0.120 4.540 4.660 0.000 0.000 0.286 127 W C 2.799 179.381 176.519 0.104 0.000 1.221 127 W CA 1.195 58.474 57.345 -0.110 0.000 1.257 127 W CB -0.313 28.935 29.460 -0.353 0.000 1.120 127 W HN 0.107 nan 8.180 nan 0.000 0.551 128 S N -0.742 115.125 115.700 0.279 0.000 2.368 128 S HA -0.234 4.236 4.470 0.000 0.000 0.225 128 S C 1.460 176.210 174.600 0.249 0.000 1.030 128 S CA 1.192 59.538 58.200 0.242 0.000 0.999 128 S CB -0.849 62.477 63.200 0.209 0.000 0.844 128 S HN 0.409 nan 8.310 nan 0.000 0.459 129 W N 0.459 121.827 121.300 0.114 0.000 2.388 129 W HA -0.133 4.527 4.660 0.000 0.000 0.294 129 W C 1.964 178.650 176.519 0.278 0.000 1.212 129 W CA 0.856 58.287 57.345 0.145 0.000 1.271 129 W CB -0.395 29.140 29.460 0.126 0.000 1.126 129 W HN 0.451 nan 8.180 nan 0.000 0.535 130 W N 1.395 122.900 121.300 0.341 0.000 2.354 130 W HA -0.128 4.532 4.660 0.000 0.000 0.315 130 W C 2.502 179.137 176.519 0.193 0.000 1.206 130 W CA 3.393 60.877 57.345 0.232 0.000 1.290 130 W CB -0.960 28.401 29.460 -0.164 0.000 1.152 130 W HN -0.122 nan 8.180 nan 0.000 0.489 131 G N 0.393 109.249 108.800 0.093 0.000 2.469 131 G HA2 -0.374 3.586 3.960 0.000 0.000 0.219 131 G HA3 -0.374 3.586 3.960 0.000 0.000 0.219 131 G C 1.639 176.404 174.900 -0.224 0.000 1.150 131 G CA 1.271 46.300 45.100 -0.117 0.000 0.763 131 G HN 0.351 nan 8.290 nan 0.000 0.561 132 R N 0.343 120.706 120.500 -0.229 0.000 2.081 132 R HA -0.120 4.220 4.340 0.000 0.000 0.235 132 R C 2.898 178.941 176.300 -0.429 0.000 1.131 132 R CA 2.139 58.019 56.100 -0.368 0.000 0.960 132 R CB -0.614 29.341 30.300 -0.574 0.000 0.856 132 R HN 0.501 nan 8.270 nan 0.000 0.436 133 T N -2.101 112.201 114.554 -0.420 0.000 2.867 133 T HA -0.199 4.151 4.350 0.000 0.000 0.268 133 T C 1.765 176.261 174.700 -0.340 0.000 1.057 133 T CA 1.152 63.048 62.100 -0.340 0.000 1.136 133 T CB -0.512 68.256 68.868 -0.167 0.000 0.874 133 T HN 0.426 nan 8.240 nan 0.000 0.466 134 Y N 1.909 121.889 120.300 -0.533 0.000 2.109 134 Y HA 0.158 4.708 4.550 0.000 0.000 0.285 134 Y C 2.171 177.853 175.900 -0.363 0.000 1.131 134 Y CA 1.156 58.961 58.100 -0.491 0.000 1.121 134 Y CB -0.355 37.726 38.460 -0.633 0.000 0.987 134 Y HN 0.113 nan 8.280 nan 0.000 0.495 135 L N -0.264 120.852 121.223 -0.179 0.000 2.141 135 L HA -0.198 4.142 4.340 0.000 0.000 0.209 135 L C 2.399 179.065 176.870 -0.340 0.000 1.094 135 L CA 0.841 55.558 54.840 -0.204 0.000 0.763 135 L CB -0.486 41.496 42.059 -0.129 0.000 0.908 135 L HN 0.125 nan 8.230 nan 0.000 0.437 136 R N 0.352 120.618 120.500 -0.390 0.000 2.115 136 R HA -0.031 4.309 4.340 0.000 0.000 0.230 136 R C 2.279 178.370 176.300 -0.348 0.000 1.111 136 R CA 1.271 57.121 56.100 -0.416 0.000 0.976 136 R CB -1.138 28.923 30.300 -0.397 0.000 0.870 136 R HN 0.335 nan 8.270 nan 0.000 0.445 137 A N 0.720 123.323 122.820 -0.362 0.000 1.897 137 A HA -0.174 4.146 4.320 0.000 0.000 0.215 137 A C 2.182 179.557 177.584 -0.349 0.000 1.181 137 A CA 1.318 53.149 52.037 -0.343 0.000 0.620 137 A CB -0.462 18.302 19.000 -0.394 0.000 0.821 137 A HN 0.377 nan 8.150 nan 0.000 0.443 138 Q N -0.356 119.185 119.800 -0.431 0.000 2.061 138 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 138 Q C 2.148 178.007 176.000 -0.236 0.000 0.984 138 Q CA 1.876 57.465 55.803 -0.355 0.000 0.846 138 Q CB -0.366 28.156 28.738 -0.359 0.000 0.902 138 Q HN 0.591 nan 8.270 nan 0.000 0.421 139 A N 0.206 122.885 122.820 -0.235 0.000 2.070 139 A HA -0.100 4.220 4.320 0.000 0.000 0.220 139 A C 1.735 179.222 177.584 -0.161 0.000 1.159 139 A CA 0.996 52.920 52.037 -0.188 0.000 0.656 139 A CB -0.265 18.592 19.000 -0.238 0.000 0.800 139 A HN 0.452 nan 8.150 nan 0.000 0.453 140 L N -1.626 119.489 121.223 -0.179 0.000 2.640 140 L HA 0.275 4.615 4.340 0.000 0.000 0.230 140 L C 1.545 178.336 176.870 -0.132 0.000 1.123 140 L CA 0.455 55.208 54.840 -0.144 0.000 0.900 140 L CB 0.149 42.118 42.059 -0.150 0.000 1.146 140 L HN 0.506 nan 8.230 nan 0.000 0.484 141 G N 0.385 109.098 108.800 -0.146 0.000 2.153 141 G HA2 -0.319 3.641 3.960 0.000 0.000 0.252 141 G HA3 -0.319 3.641 3.960 0.000 0.000 0.252 141 G C 0.266 175.083 174.900 -0.139 0.000 0.994 141 G CA 0.231 45.252 45.100 -0.131 0.000 0.698 141 G HN 0.270 nan 8.290 nan 0.000 0.521 142 M N 0.475 119.974 119.600 -0.168 0.000 2.291 142 M HA 0.521 5.001 4.480 0.000 0.000 0.324 142 M C 1.389 177.582 176.300 -0.178 0.000 1.148 142 M CA 0.210 55.416 55.300 -0.156 0.000 1.104 142 M CB 0.817 33.319 32.600 -0.163 0.000 1.483 142 M HN 0.220 nan 8.290 nan 0.000 0.467 143 G N 0.838 109.578 108.800 -0.100 0.000 2.594 143 G HA2 0.131 4.091 3.960 0.000 0.000 0.243 143 G HA3 0.131 4.091 3.960 0.000 0.000 0.243 143 G C 0.118 174.896 174.900 -0.203 0.000 1.229 143 G CA -0.616 44.435 45.100 -0.082 0.000 0.843 143 G HN 0.613 nan 8.290 nan 0.000 0.578 144 K N 0.646 120.761 120.400 -0.475 0.000 2.911 144 K HA 0.094 4.414 4.320 0.000 0.000 0.239 144 K C 1.072 177.315 176.600 -0.594 0.000 1.090 144 K CA -0.131 55.761 56.287 -0.658 0.000 1.225 144 K CB -0.228 31.680 32.500 -0.987 0.000 1.087 144 K HN 0.602 nan 8.250 nan 0.000 0.464 145 H N -0.014 118.855 119.070 -0.334 0.000 2.387 145 H HA -0.066 4.490 4.556 0.000 0.000 0.299 145 H C 1.670 176.955 175.328 -0.071 0.000 1.090 145 H CA 1.950 57.886 56.048 -0.187 0.000 1.332 145 H CB 0.032 29.709 29.762 -0.141 0.000 1.386 145 H HN 0.132 nan 8.280 nan 0.000 0.516 146 T N 0.168 114.739 114.554 0.028 0.000 2.746 146 T HA -0.139 4.211 4.350 0.000 0.000 0.267 146 T C 2.372 177.173 174.700 0.169 0.000 1.039 146 T CA 1.184 63.315 62.100 0.051 0.000 1.142 146 T CB -0.491 68.357 68.868 -0.033 0.000 0.866 146 T HN 0.499 nan 8.240 nan 0.000 0.444 147 A N 0.515 123.415 122.820 0.133 0.000 1.933 147 A HA -0.080 4.240 4.320 0.000 0.000 0.218 147 A C 2.223 180.330 177.584 0.872 0.000 1.175 147 A CA 1.073 53.331 52.037 0.367 0.000 0.628 147 A CB -1.059 18.025 19.000 0.140 0.000 0.814 147 A HN 0.718 nan 8.150 nan 0.000 0.444 148 W N -0.676 120.767 121.300 0.238 0.000 2.381 148 W HA -0.070 4.590 4.660 0.000 0.000 0.301 148 W C 2.776 179.350 176.519 0.093 0.000 1.205 148 W CA 0.512 57.952 57.345 0.157 0.000 1.285 148 W CB -0.051 29.412 29.460 0.005 0.000 1.133 148 W HN 0.461 nan 8.180 nan 0.000 0.521 149 A N 0.169 123.174 122.820 0.307 0.000 1.902 149 A HA -0.249 4.071 4.320 0.000 0.000 0.217 149 A C 1.695 179.445 177.584 0.276 0.000 1.181 149 A CA 1.306 53.440 52.037 0.163 0.000 0.623 149 A CB -1.224 17.833 19.000 0.096 0.000 0.818 149 A HN 0.319 nan 8.150 nan 0.000 0.443 150 F N 0.578 120.644 119.950 0.192 0.000 2.171 150 F HA -0.087 4.440 4.527 0.000 0.000 0.300 150 F C 1.865 177.779 175.800 0.191 0.000 1.090 150 F CA 0.869 58.992 58.000 0.205 0.000 1.293 150 F CB -0.695 38.480 39.000 0.292 0.000 1.013 150 F HN 0.152 nan 8.300 nan 0.000 0.486 151 L N -0.915 120.455 121.223 0.244 0.000 2.127 151 L HA -0.255 4.085 4.340 0.000 0.000 0.211 151 L C 2.715 179.591 176.870 0.009 0.000 1.089 151 L CA 1.564 56.373 54.840 -0.051 0.000 0.757 151 L CB -0.703 41.304 42.059 -0.088 0.000 0.899 151 L HN 0.179 nan 8.230 nan 0.000 0.434 152 S N -0.705 115.042 115.700 0.078 0.000 2.368 152 S HA -0.134 4.336 4.470 0.000 0.000 0.224 152 S C 2.075 176.799 174.600 0.206 0.000 1.029 152 S CA 1.144 59.414 58.200 0.115 0.000 0.988 152 S CB 0.018 63.256 63.200 0.065 0.000 0.838 152 S HN 0.483 nan 8.310 nan 0.000 0.462 153 A N 1.297 124.235 122.820 0.196 0.000 1.898 153 A HA 0.068 4.388 4.320 0.000 0.000 0.216 153 A C 2.066 179.760 177.584 0.183 0.000 1.181 153 A CA 1.256 53.418 52.037 0.208 0.000 0.620 153 A CB -0.690 18.473 19.000 0.271 0.000 0.819 153 A HN 0.608 nan 8.150 nan 0.000 0.442 154 I N -1.487 119.118 120.570 0.059 0.000 2.286 154 I HA -0.277 3.893 4.170 0.000 0.000 0.248 154 I C 2.467 178.720 176.117 0.226 0.000 1.115 154 I CA 1.212 62.521 61.300 0.015 0.000 1.392 154 I CB -0.344 37.355 38.000 -0.501 0.000 1.065 154 I HN 0.745 nan 8.210 nan 0.000 0.418 155 W N 1.804 123.108 121.300 0.006 0.000 2.317 155 W HA -0.285 4.375 4.660 0.000 0.000 0.318 155 W C 2.284 178.838 176.519 0.058 0.000 1.227 155 W CA 1.451 58.810 57.345 0.022 0.000 1.269 155 W CB -0.352 29.103 29.460 -0.008 0.000 1.155 155 W HN 0.109 nan 8.180 nan 0.000 0.484 156 L N 0.102 121.318 121.223 -0.013 0.000 2.012 156 L HA -0.248 4.092 4.340 0.000 0.000 0.210 156 L C 2.483 179.321 176.870 -0.054 0.000 1.073 156 L CA 2.558 57.316 54.840 -0.137 0.000 0.748 156 L CB -1.177 40.900 42.059 0.031 0.000 0.891 156 L HN 0.248 nan 8.230 nan 0.000 0.431 157 W N 0.284 121.549 121.300 -0.059 0.000 2.335 157 W HA -0.274 4.386 4.660 0.000 0.000 0.311 157 W C 2.417 178.985 176.519 0.083 0.000 1.213 157 W CA 1.384 58.725 57.345 -0.006 0.000 1.274 157 W CB -0.214 29.235 29.460 -0.019 0.000 1.148 157 W HN 0.048 nan 8.180 nan 0.000 0.498 158 M N 0.106 119.533 119.600 -0.289 0.000 2.086 158 M HA -0.175 4.305 4.480 0.000 0.000 0.261 158 M C 2.000 178.189 176.300 -0.184 0.000 1.067 158 M CA 1.494 56.616 55.300 -0.296 0.000 1.116 158 M CB -1.643 30.944 32.600 -0.021 0.000 1.348 158 M HN -0.023 nan 8.290 nan 0.000 0.407 159 V N 0.782 120.497 119.914 -0.332 0.000 2.255 159 V HA -0.292 3.828 4.120 0.000 0.000 0.247 159 V C 2.547 178.519 176.094 -0.203 0.000 1.051 159 V CA 1.670 63.752 62.300 -0.364 0.000 1.018 159 V CB -0.700 30.726 31.823 -0.661 0.000 0.641 159 V HN 0.404 nan 8.190 nan 0.000 0.445 160 L N 0.038 121.136 121.223 -0.209 0.000 2.046 160 L HA -0.100 4.240 4.340 0.000 0.000 0.208 160 L C 2.328 179.089 176.870 -0.182 0.000 1.077 160 L CA 1.889 56.629 54.840 -0.166 0.000 0.747 160 L CB -0.753 41.194 42.059 -0.186 0.000 0.896 160 L HN 0.496 nan 8.230 nan 0.000 0.432 161 G N -2.668 105.962 108.800 -0.283 0.000 2.921 161 G HA2 0.081 4.041 3.960 0.000 0.000 0.213 161 G HA3 0.081 4.041 3.960 0.000 0.000 0.213 161 G C 0.865 175.422 174.900 -0.573 0.000 1.143 161 G CA -0.015 44.824 45.100 -0.435 0.000 0.764 161 G HN 0.235 nan 8.290 nan 0.000 0.542 162 F N -0.687 119.263 119.950 -0.000 0.000 2.212 162 F HA 0.370 4.897 4.527 0.000 0.000 0.262 162 F C 2.185 178.022 175.800 0.063 0.000 0.906 162 F CA -0.300 57.781 58.000 0.135 0.000 1.127 162 F CB -0.077 38.959 39.000 0.060 0.000 1.178 162 F HN -0.089 nan 8.300 nan 0.000 0.779 163 I N 0.607 121.280 120.570 0.172 0.000 2.142 163 I HA -0.242 3.928 4.170 0.000 0.000 0.240 163 I C 2.597 178.725 176.117 0.019 0.000 1.078 163 I CA 1.548 62.891 61.300 0.072 0.000 1.343 163 I CB -0.389 37.617 38.000 0.009 0.000 1.046 163 I HN 0.115 nan 8.210 nan 0.000 0.405 164 R N 0.842 121.339 120.500 -0.005 0.000 2.075 164 R HA -0.112 4.228 4.340 0.000 0.000 0.232 164 R C -0.377 175.932 176.300 0.014 0.000 1.126 164 R CA 1.438 57.545 56.100 0.012 0.000 0.963 164 R CB -1.047 29.278 30.300 0.042 0.000 0.858 164 R HN 0.193 nan 8.270 nan 0.000 0.435 165 P HA -0.175 nan 4.420 nan 0.000 0.215 165 P C 1.178 178.348 177.300 -0.216 0.000 1.157 165 P CA 1.451 64.513 63.100 -0.064 0.000 0.874 165 P CB -0.031 31.675 31.700 0.010 0.000 0.790 166 I N -1.494 118.949 120.570 -0.210 0.000 2.179 166 I HA -0.242 3.928 4.170 0.000 0.000 0.242 166 I C 2.280 178.307 176.117 -0.150 0.000 1.088 166 I CA 1.413 62.566 61.300 -0.245 0.000 1.357 166 I CB -0.615 37.324 38.000 -0.103 0.000 1.051 166 I HN -0.093 nan 8.210 nan 0.000 0.409 167 L N -0.319 120.858 121.223 -0.076 0.000 2.083 167 L HA -0.206 4.134 4.340 0.000 0.000 0.209 167 L C 2.384 179.218 176.870 -0.060 0.000 1.083 167 L CA 1.146 55.957 54.840 -0.049 0.000 0.752 167 L CB -0.357 41.693 42.059 -0.015 0.000 0.899 167 L HN 0.321 nan 8.230 nan 0.000 0.433 168 M N -0.670 118.889 119.600 -0.067 0.000 2.618 168 M HA 0.088 4.568 4.480 0.000 0.000 0.240 168 M C 1.460 177.696 176.300 -0.106 0.000 1.123 168 M CA 0.895 56.157 55.300 -0.063 0.000 1.060 168 M CB -0.272 32.312 32.600 -0.026 0.000 1.535 168 M HN 0.466 nan 8.290 nan 0.000 0.507 169 G N 1.168 109.871 108.800 -0.160 0.000 2.168 169 G HA2 -0.235 3.725 3.960 0.000 0.000 0.263 169 G HA3 -0.235 3.725 3.960 0.000 0.000 0.263 169 G C 0.188 174.929 174.900 -0.266 0.000 0.977 169 G CA 0.614 45.595 45.100 -0.198 0.000 0.659 169 G HN 0.517 nan 8.290 nan 0.000 0.533 170 S N -2.122 113.395 115.700 -0.304 0.000 2.546 170 S HA 0.516 4.986 4.470 0.000 0.000 0.272 170 S C 0.472 174.876 174.600 -0.327 0.000 1.140 170 S CA -0.009 58.013 58.200 -0.297 0.000 0.920 170 S CB 0.641 63.761 63.200 -0.133 0.000 1.083 170 S HN 0.326 nan 8.310 nan 0.000 0.476 171 W N 2.249 123.490 121.300 -0.098 0.000 2.519 171 W HA -0.014 4.646 4.660 0.000 0.000 0.266 171 W C 2.534 178.878 176.519 -0.292 0.000 1.253 171 W CA 0.675 57.908 57.345 -0.185 0.000 1.274 171 W CB 0.003 29.334 29.460 -0.216 0.000 1.114 171 W HN 0.867 nan 8.180 nan 0.000 0.596 172 S N -0.008 115.685 115.700 -0.012 0.000 2.469 172 S HA -0.190 4.280 4.470 0.000 0.000 0.238 172 S C 1.431 176.051 174.600 0.035 0.000 0.998 172 S CA 1.163 59.338 58.200 -0.043 0.000 0.957 172 S CB -0.292 62.907 63.200 -0.002 0.000 0.764 172 S HN 0.213 nan 8.310 nan 0.000 0.514 173 E N 1.672 121.913 120.200 0.068 0.000 2.418 173 E HA 0.274 4.624 4.350 0.000 0.000 0.197 173 E C 1.115 177.900 176.600 0.309 0.000 1.026 173 E CA 0.606 57.123 56.400 0.195 0.000 0.862 173 E CB -0.375 29.402 29.700 0.128 0.000 0.799 173 E HN 0.747 nan 8.360 nan 0.000 0.518 174 A N 0.723 123.615 122.820 0.119 0.000 2.249 174 A HA 0.375 4.695 4.320 0.000 0.000 0.281 174 A C 0.303 177.756 177.584 -0.219 0.000 1.127 174 A CA -0.515 51.537 52.037 0.025 0.000 0.833 174 A CB 0.629 19.695 19.000 0.110 0.000 1.140 174 A HN -0.047 nan 8.150 nan 0.000 0.502 175 V N 1.889 121.502 119.914 -0.503 0.000 2.567 175 V HA 0.349 4.469 4.120 0.000 0.000 0.289 175 V C -1.928 173.934 176.094 -0.385 0.000 1.049 175 V CA -1.272 60.478 62.300 -0.916 0.000 0.969 175 V CB 0.988 32.226 31.823 -0.975 0.000 0.995 175 V HN 0.854 nan 8.190 nan 0.000 0.471 176 P HA 0.191 nan 4.420 nan 0.000 0.274 176 P C -1.487 175.750 177.300 -0.105 0.000 1.237 176 P CA -0.314 62.753 63.100 -0.056 0.000 0.793 176 P CB 0.509 32.250 31.700 0.069 0.000 0.977 177 Y N 0.288 120.780 120.300 0.319 0.000 2.518 177 Y HA 0.601 5.151 4.550 0.000 0.000 0.344 177 Y C 1.229 177.313 175.900 0.306 0.000 0.982 177 Y CA 0.339 58.565 58.100 0.210 0.000 1.234 177 Y CB 0.710 39.222 38.460 0.087 0.000 1.114 177 Y HN 0.570 nan 8.280 nan 0.000 0.515 178 G N 1.956 110.971 108.800 0.357 0.000 2.616 178 G HA2 0.324 4.284 3.960 0.000 0.000 0.294 178 G HA3 0.324 4.284 3.960 0.000 0.000 0.294 178 G C -0.198 174.840 174.900 0.229 0.000 1.489 178 G CA -0.752 44.574 45.100 0.376 0.000 0.836 178 G HN 0.245 nan 8.290 nan 0.000 0.527 179 I N 0.622 121.266 120.570 0.124 0.000 2.141 179 I HA 0.045 4.215 4.170 0.000 0.000 0.236 179 I C 2.517 178.796 176.117 0.270 0.000 1.071 179 I CA 1.178 62.509 61.300 0.051 0.000 1.345 179 I CB -0.983 36.792 38.000 -0.373 0.000 1.066 179 I HN 0.444 nan 8.210 nan 0.000 0.406 180 F N 1.926 121.864 119.950 -0.020 0.000 2.186 180 F HA -0.127 4.400 4.527 0.000 0.000 0.299 180 F C 2.974 178.796 175.800 0.036 0.000 1.090 180 F CA 1.192 59.156 58.000 -0.061 0.000 1.307 180 F CB -1.570 37.302 39.000 -0.213 0.000 1.019 180 F HN 0.179 nan 8.300 nan 0.000 0.489 181 S N -0.206 115.671 115.700 0.295 0.000 2.402 181 S HA -0.223 4.247 4.470 0.000 0.000 0.229 181 S C 2.028 176.802 174.600 0.289 0.000 1.021 181 S CA 1.352 59.706 58.200 0.257 0.000 0.974 181 S CB -1.202 62.142 63.200 0.240 0.000 0.800 181 S HN 0.635 nan 8.310 nan 0.000 0.484 182 H N 2.132 121.301 119.070 0.164 0.000 2.462 182 H HA 0.168 4.724 4.556 0.000 0.000 0.292 182 H C 1.844 177.294 175.328 0.204 0.000 1.049 182 H CA 1.085 57.216 56.048 0.138 0.000 1.334 182 H CB -0.600 29.201 29.762 0.065 0.000 1.404 182 H HN 0.422 nan 8.280 nan 0.000 0.544 183 L N 0.624 121.801 121.223 -0.077 0.000 2.109 183 L HA -0.114 4.226 4.340 0.000 0.000 0.207 183 L C 2.250 179.136 176.870 0.027 0.000 1.086 183 L CA 1.180 55.947 54.840 -0.122 0.000 0.760 183 L CB -0.283 41.731 42.059 -0.075 0.000 0.910 183 L HN 0.140 nan 8.230 nan 0.000 0.437 184 D N -0.588 119.870 120.400 0.096 0.000 2.117 184 D HA -0.229 4.411 4.640 0.000 0.000 0.198 184 D C 1.758 178.152 176.300 0.156 0.000 0.982 184 D CA 1.144 55.203 54.000 0.098 0.000 0.828 184 D CB -0.235 40.633 40.800 0.114 0.000 0.967 184 D HN 0.401 nan 8.370 nan 0.000 0.464 185 W N 1.768 123.093 121.300 0.041 0.000 2.338 185 W HA -0.225 4.435 4.660 0.000 0.000 0.304 185 W C 2.239 178.804 176.519 0.076 0.000 1.212 185 W CA 2.154 59.541 57.345 0.069 0.000 1.264 185 W CB -0.369 29.138 29.460 0.077 0.000 1.142 185 W HN -0.152 nan 8.180 nan 0.000 0.512 186 T N 0.421 115.226 114.554 0.419 0.000 2.684 186 T HA -0.313 4.037 4.350 0.000 0.000 0.267 186 T C 1.396 176.120 174.700 0.041 0.000 1.036 186 T CA 1.855 64.096 62.100 0.236 0.000 1.148 186 T CB -0.706 68.260 68.868 0.163 0.000 0.863 186 T HN 0.296 nan 8.240 nan 0.000 0.436 187 N N 1.423 120.133 118.700 0.017 0.000 2.084 187 N HA -0.117 4.623 4.740 0.000 0.000 0.190 187 N C 1.701 177.178 175.510 -0.054 0.000 1.030 187 N CA 1.742 54.774 53.050 -0.031 0.000 0.849 187 N CB -0.507 37.961 38.487 -0.032 0.000 1.012 187 N HN 0.337 nan 8.380 nan 0.000 0.423 188 N N -1.108 117.550 118.700 -0.069 0.000 2.166 188 N HA -0.154 4.586 4.740 0.000 0.000 0.186 188 N C 1.504 176.918 175.510 -0.160 0.000 1.019 188 N CA 0.990 53.970 53.050 -0.117 0.000 0.856 188 N CB -0.387 38.024 38.487 -0.126 0.000 0.993 188 N HN 0.322 nan 8.380 nan 0.000 0.426 189 F N 0.274 119.980 119.950 -0.406 0.000 2.171 189 F HA -0.089 4.438 4.527 0.000 0.000 0.300 189 F C 2.638 178.395 175.800 -0.071 0.000 1.090 189 F CA 1.341 59.126 58.000 -0.359 0.000 1.293 189 F CB -0.679 37.898 39.000 -0.706 0.000 1.013 189 F HN 0.036 nan 8.300 nan 0.000 0.486 190 S N -0.015 115.735 115.700 0.084 0.000 2.355 190 S HA -0.138 4.332 4.470 0.000 0.000 0.222 190 S C 2.028 176.603 174.600 -0.041 0.000 1.031 190 S CA 1.217 59.425 58.200 0.013 0.000 0.993 190 S CB -0.545 62.593 63.200 -0.105 0.000 0.859 190 S HN 0.257 nan 8.310 nan 0.000 0.453 191 L N 1.737 122.911 121.223 -0.082 0.000 1.971 191 L HA -0.083 4.257 4.340 0.000 0.000 0.215 191 L C 2.559 179.344 176.870 -0.142 0.000 1.072 191 L CA 1.615 56.398 54.840 -0.096 0.000 0.758 191 L CB -1.361 40.639 42.059 -0.098 0.000 0.889 191 L HN 0.205 nan 8.230 nan 0.000 0.433 192 V N -1.275 118.495 119.914 -0.240 0.000 2.568 192 V HA -0.270 3.850 4.120 0.000 0.000 0.253 192 V C 1.456 177.201 176.094 -0.580 0.000 1.072 192 V CA 1.616 63.664 62.300 -0.420 0.000 1.084 192 V CB -0.883 30.610 31.823 -0.550 0.000 0.676 192 V HN 0.571 nan 8.190 nan 0.000 0.469 193 H N -0.624 118.308 119.070 -0.230 0.000 2.487 193 H HA 0.461 5.017 4.556 0.000 0.000 0.290 193 H C 1.411 176.775 175.328 0.060 0.000 1.081 193 H CA 0.449 56.412 56.048 -0.141 0.000 1.116 193 H CB 0.149 29.796 29.762 -0.192 0.000 1.560 193 H HN 0.392 nan 8.280 nan 0.000 0.548 194 G N 1.906 110.756 108.800 0.084 0.000 2.256 194 G HA2 -0.357 3.603 3.960 0.000 0.000 0.272 194 G HA3 -0.357 3.603 3.960 0.000 0.000 0.272 194 G C -0.290 174.799 174.900 0.315 0.000 1.076 194 G CA 0.222 45.422 45.100 0.168 0.000 0.882 194 G HN 0.821 nan 8.290 nan 0.000 0.497 195 N N -2.118 116.704 118.700 0.202 0.000 2.695 195 N HA -0.163 4.577 4.740 0.000 0.000 0.281 195 N C 0.989 176.586 175.510 0.145 0.000 1.648 195 N CA 0.282 53.417 53.050 0.142 0.000 1.250 195 N CB -0.471 38.154 38.487 0.230 0.000 0.876 195 N HN 0.481 nan 8.380 nan 0.000 0.473 196 L N 4.414 125.572 121.223 -0.109 0.000 2.450 196 L HA 0.007 4.348 4.340 0.000 0.000 0.224 196 L C 1.617 178.323 176.870 -0.274 0.000 1.149 196 L CA 1.346 56.016 54.840 -0.283 0.000 0.816 196 L CB -0.379 41.345 42.059 -0.559 0.000 0.932 196 L HN 0.631 nan 8.230 nan 0.000 0.449 197 F N -1.825 117.993 119.950 -0.219 0.000 2.408 197 F HA -0.190 4.337 4.527 0.000 0.000 0.300 197 F C 1.700 177.360 175.800 -0.233 0.000 1.090 197 F CA 0.710 58.581 58.000 -0.214 0.000 1.427 197 F CB -0.907 37.906 39.000 -0.312 0.000 1.070 197 F HN 0.162 nan 8.300 nan 0.000 0.549 198 Y N -1.410 119.045 120.300 0.258 0.000 2.482 198 Y HA 0.082 4.632 4.550 0.000 0.000 0.270 198 Y C 1.103 177.086 175.900 0.138 0.000 1.152 198 Y CA -0.470 57.790 58.100 0.267 0.000 1.292 198 Y CB -0.595 38.108 38.460 0.407 0.000 1.070 198 Y HN -0.164 nan 8.280 nan 0.000 0.528 199 N N 3.027 121.666 118.700 -0.101 0.000 2.420 199 N HA 0.011 4.751 4.740 0.000 0.000 0.262 199 N C -1.694 173.594 175.510 -0.371 0.000 1.144 199 N CA -1.678 50.897 53.050 -0.792 0.000 0.952 199 N CB 1.172 38.931 38.487 -1.213 0.000 1.081 199 N HN 0.043 nan 8.380 nan 0.000 0.480 200 P HA -0.135 nan 4.420 nan 0.000 0.216 200 P C 1.065 178.169 177.300 -0.327 0.000 1.150 200 P CA 1.258 64.196 63.100 -0.270 0.000 0.837 200 P CB 0.021 31.540 31.700 -0.302 0.000 0.786 201 F N -0.933 118.906 119.950 -0.186 0.000 2.325 201 F HA -0.071 4.456 4.527 0.000 0.000 0.299 201 F C 2.835 178.611 175.800 -0.040 0.000 1.090 201 F CA 0.927 58.881 58.000 -0.077 0.000 1.392 201 F CB -1.242 37.711 39.000 -0.077 0.000 1.053 201 F HN 0.096 nan 8.300 nan 0.000 0.521 202 H N -0.150 118.901 119.070 -0.031 0.000 2.395 202 H HA -0.041 4.515 4.556 0.000 0.000 0.299 202 H C 2.368 177.681 175.328 -0.024 0.000 1.070 202 H CA 1.362 57.394 56.048 -0.027 0.000 1.356 202 H CB -0.326 29.389 29.762 -0.078 0.000 1.401 202 H HN 0.321 nan 8.280 nan 0.000 0.524 203 G N 1.213 110.023 108.800 0.016 0.000 2.418 203 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 203 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 203 G C 2.011 176.816 174.900 -0.158 0.000 1.158 203 G CA 0.634 45.689 45.100 -0.074 0.000 0.771 203 G HN 0.326 nan 8.290 nan 0.000 0.545 204 L N 0.338 121.491 121.223 -0.116 0.000 1.994 204 L HA -0.096 4.244 4.340 0.000 0.000 0.208 204 L C 3.121 179.937 176.870 -0.090 0.000 1.071 204 L CA 1.344 56.094 54.840 -0.150 0.000 0.745 204 L CB -0.570 41.518 42.059 0.049 0.000 0.892 204 L HN 0.327 nan 8.230 nan 0.000 0.431 205 S N 0.202 115.953 115.700 0.085 0.000 2.368 205 S HA -0.243 4.227 4.470 0.000 0.000 0.226 205 S C 1.963 176.522 174.600 -0.070 0.000 1.044 205 S CA 1.691 59.961 58.200 0.117 0.000 1.062 205 S CB -0.329 62.896 63.200 0.042 0.000 0.931 205 S HN 0.286 nan 8.310 nan 0.000 0.440 206 I N 1.369 121.767 120.570 -0.288 0.000 2.208 206 I HA -0.229 3.942 4.170 0.000 0.000 0.245 206 I C 2.728 178.522 176.117 -0.539 0.000 1.097 206 I CA 1.218 62.215 61.300 -0.506 0.000 1.363 206 I CB -0.577 37.083 38.000 -0.566 0.000 1.051 206 I HN 0.385 nan 8.210 nan 0.000 0.413 207 A N 0.606 123.188 122.820 -0.397 0.000 1.933 207 A HA -0.197 4.123 4.320 0.000 0.000 0.218 207 A C 1.987 179.419 177.584 -0.255 0.000 1.175 207 A CA 1.612 53.439 52.037 -0.350 0.000 0.628 207 A CB -0.798 17.910 19.000 -0.486 0.000 0.814 207 A HN 0.353 nan 8.150 nan 0.000 0.444 208 F N -1.187 118.761 119.950 -0.003 0.000 2.367 208 F HA 0.059 4.586 4.527 0.000 0.000 0.298 208 F C 1.889 177.726 175.800 0.062 0.000 1.094 208 F CA 0.623 58.658 58.000 0.060 0.000 1.409 208 F CB -0.478 38.572 39.000 0.083 0.000 1.064 208 F HN 0.228 nan 8.300 nan 0.000 0.528 209 L N -1.159 120.151 121.223 0.145 0.000 2.072 209 L HA -0.171 4.169 4.340 0.000 0.000 0.205 209 L C 2.159 179.172 176.870 0.237 0.000 1.079 209 L CA 1.784 56.705 54.840 0.136 0.000 0.752 209 L CB -0.891 41.184 42.059 0.028 0.000 0.906 209 L HN 0.022 nan 8.230 nan 0.000 0.436 210 Y N -0.029 120.317 120.300 0.077 0.000 2.242 210 Y HA 0.004 4.554 4.550 0.000 0.000 0.291 210 Y C 2.544 178.491 175.900 0.078 0.000 1.137 210 Y CA 0.655 58.791 58.100 0.060 0.000 1.181 210 Y CB -1.562 36.910 38.460 0.021 0.000 0.989 210 Y HN 0.234 nan 8.280 nan 0.000 0.527 211 G N -0.914 108.040 108.800 0.256 0.000 2.418 211 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 211 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 211 G C 1.964 176.985 174.900 0.201 0.000 1.158 211 G CA 1.246 46.471 45.100 0.209 0.000 0.771 211 G HN 0.383 nan 8.290 nan 0.000 0.545 212 S N 1.063 116.897 115.700 0.222 0.000 2.370 212 S HA -0.047 4.423 4.470 0.000 0.000 0.226 212 S C 2.714 177.440 174.600 0.210 0.000 1.033 212 S CA 1.282 59.598 58.200 0.194 0.000 1.011 212 S CB -0.338 62.978 63.200 0.193 0.000 0.852 212 S HN 0.584 nan 8.310 nan 0.000 0.457 213 A N 0.963 123.909 122.820 0.210 0.000 2.016 213 A HA 0.116 4.436 4.320 0.000 0.000 0.217 213 A C 2.061 179.741 177.584 0.159 0.000 1.162 213 A CA 0.859 53.012 52.037 0.194 0.000 0.662 213 A CB -0.481 18.617 19.000 0.162 0.000 0.812 213 A HN 0.424 nan 8.150 nan 0.000 0.450 214 L N -0.851 120.453 121.223 0.136 0.000 2.005 214 L HA -0.060 4.280 4.340 0.000 0.000 0.207 214 L C 2.143 179.062 176.870 0.082 0.000 1.072 214 L CA 2.008 56.904 54.840 0.094 0.000 0.744 214 L CB -0.521 41.582 42.059 0.073 0.000 0.895 214 L HN 0.272 nan 8.230 nan 0.000 0.433 215 L N -1.599 119.671 121.223 0.079 0.000 2.109 215 L HA -0.083 4.257 4.340 0.000 0.000 0.207 215 L C 2.203 179.168 176.870 0.157 0.000 1.086 215 L CA 1.546 56.403 54.840 0.028 0.000 0.760 215 L CB -0.815 41.240 42.059 -0.006 0.000 0.910 215 L HN 0.289 nan 8.230 nan 0.000 0.437 216 F N 0.044 120.035 119.950 0.067 0.000 2.259 216 F HA 0.044 4.571 4.527 0.000 0.000 0.298 216 F C 2.368 178.211 175.800 0.072 0.000 1.088 216 F CA 0.536 58.591 58.000 0.092 0.000 1.358 216 F CB -0.927 38.130 39.000 0.094 0.000 1.040 216 F HN 0.177 nan 8.300 nan 0.000 0.505 217 A N 0.030 122.996 122.820 0.245 0.000 1.877 217 A HA -0.232 4.088 4.320 0.000 0.000 0.216 217 A C 2.333 180.005 177.584 0.146 0.000 1.186 217 A CA 1.919 54.032 52.037 0.128 0.000 0.620 217 A CB -0.712 18.349 19.000 0.102 0.000 0.822 217 A HN 0.365 nan 8.150 nan 0.000 0.443 218 M N -2.014 117.683 119.600 0.161 0.000 2.067 218 M HA -0.162 4.318 4.480 0.000 0.000 0.260 218 M C 2.333 178.767 176.300 0.223 0.000 1.069 218 M CA 2.070 57.481 55.300 0.186 0.000 1.117 218 M CB -0.489 32.075 32.600 -0.060 0.000 1.334 218 M HN 0.673 nan 8.290 nan 0.000 0.407 219 H N -0.049 119.078 119.070 0.096 0.000 2.326 219 H HA -0.027 4.529 4.556 0.000 0.000 0.301 219 H C 1.966 177.389 175.328 0.159 0.000 1.081 219 H CA 2.006 58.115 56.048 0.103 0.000 1.334 219 H CB -0.689 29.119 29.762 0.076 0.000 1.385 219 H HN 0.323 nan 8.280 nan 0.000 0.504 220 G N -0.059 108.811 108.800 0.116 0.000 2.446 220 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 220 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 220 G C 1.935 176.777 174.900 -0.097 0.000 1.168 220 G CA 1.223 46.281 45.100 -0.070 0.000 0.771 220 G HN 0.613 nan 8.290 nan 0.000 0.551 221 A N 0.092 122.893 122.820 -0.033 0.000 1.930 221 A HA 0.015 4.335 4.320 0.000 0.000 0.217 221 A C 2.533 180.068 177.584 -0.082 0.000 1.175 221 A CA 2.406 54.407 52.037 -0.061 0.000 0.627 221 A CB -0.873 18.115 19.000 -0.021 0.000 0.815 221 A HN 0.304 nan 8.150 nan 0.000 0.443 222 T N 0.522 115.072 114.554 -0.006 0.000 2.708 222 T HA -0.103 4.247 4.350 0.000 0.000 0.266 222 T C 1.799 176.471 174.700 -0.046 0.000 1.037 222 T CA 1.452 63.549 62.100 -0.006 0.000 1.146 222 T CB -0.271 68.735 68.868 0.230 0.000 0.865 222 T HN 0.291 nan 8.240 nan 0.000 0.435 223 I N 1.236 121.755 120.570 -0.084 0.000 2.226 223 I HA -0.060 4.110 4.170 0.000 0.000 0.245 223 I C 2.313 178.374 176.117 -0.093 0.000 1.100 223 I CA 1.271 62.516 61.300 -0.092 0.000 1.374 223 I CB -1.256 36.634 38.000 -0.183 0.000 1.057 223 I HN 0.280 nan 8.210 nan 0.000 0.413 224 L N 0.449 121.594 121.223 -0.130 0.000 2.201 224 L HA -0.115 4.225 4.340 0.000 0.000 0.212 224 L C 2.671 179.452 176.870 -0.147 0.000 1.105 224 L CA 0.988 55.737 54.840 -0.151 0.000 0.775 224 L CB -0.686 41.262 42.059 -0.185 0.000 0.913 224 L HN 0.162 nan 8.230 nan 0.000 0.440 225 A N 0.110 122.849 122.820 -0.135 0.000 2.015 225 A HA -0.069 4.251 4.320 0.000 0.000 0.219 225 A C 1.858 179.398 177.584 -0.074 0.000 1.163 225 A CA 1.553 53.508 52.037 -0.136 0.000 0.646 225 A CB -0.373 18.511 19.000 -0.194 0.000 0.806 225 A HN 0.333 nan 8.150 nan 0.000 0.448 226 V N -2.099 117.808 119.914 -0.010 0.000 3.214 226 V HA 0.142 4.262 4.120 0.000 0.000 0.330 226 V C 1.522 177.645 176.094 0.048 0.000 1.403 226 V CA 0.771 63.157 62.300 0.144 0.000 1.143 226 V CB -0.704 31.270 31.823 0.253 0.000 1.098 226 V HN 0.505 nan 8.190 nan 0.000 0.463 227 S N 2.398 118.056 115.700 -0.069 0.000 2.419 227 S HA -0.242 4.228 4.470 0.000 0.000 0.233 227 S C 1.951 176.463 174.600 -0.146 0.000 1.016 227 S CA 1.286 59.440 58.200 -0.078 0.000 0.974 227 S CB -0.752 62.390 63.200 -0.097 0.000 0.786 227 S HN 0.861 nan 8.310 nan 0.000 0.492 228 R N 0.330 120.637 120.500 -0.322 0.000 2.397 228 R HA -0.004 4.336 4.340 0.000 0.000 0.213 228 R C 0.012 175.916 176.300 -0.660 0.000 1.102 228 R CA 1.070 56.859 56.100 -0.519 0.000 1.040 228 R CB -0.730 29.140 30.300 -0.716 0.000 0.844 228 R HN 0.555 nan 8.270 nan 0.000 0.478 229 F N -0.201 119.746 119.950 -0.006 0.000 2.791 229 F HA 0.438 4.965 4.527 0.000 0.000 0.316 229 F C 1.070 176.869 175.800 -0.002 0.000 1.134 229 F CA -0.569 57.430 58.000 -0.003 0.000 1.222 229 F CB 1.111 40.107 39.000 -0.006 0.000 1.034 229 F HN 0.150 nan 8.300 nan 0.000 0.516 230 G N 0.629 109.485 108.800 0.093 0.000 2.198 230 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 230 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 230 G C 1.447 176.391 174.900 0.074 0.000 1.025 230 G CA 0.289 45.428 45.100 0.065 0.000 0.769 230 G HN 0.730 nan 8.290 nan 0.000 0.507 231 G N 0.970 109.824 108.800 0.091 0.000 2.475 231 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 231 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 231 G C 1.468 176.402 174.900 0.056 0.000 1.125 231 G CA 1.501 46.653 45.100 0.088 0.000 0.755 231 G HN 0.898 nan 8.290 nan 0.000 0.565 232 E N 0.742 120.956 120.200 0.023 0.000 2.478 232 E HA -0.059 4.291 4.350 0.000 0.000 0.198 232 E C 1.029 177.642 176.600 0.021 0.000 1.046 232 E CA 0.057 56.464 56.400 0.012 0.000 0.870 232 E CB -0.156 29.530 29.700 -0.022 0.000 0.818 232 E HN 0.305 nan 8.360 nan 0.000 0.527 233 R N 1.529 122.044 120.500 0.025 0.000 4.138 233 R HA 0.135 4.475 4.340 0.000 0.000 0.206 233 R C 0.812 177.129 176.300 0.028 0.000 1.667 233 R CA -0.050 56.061 56.100 0.018 0.000 1.481 233 R CB 0.137 30.448 30.300 0.018 0.000 1.388 233 R HN 0.250 nan 8.270 nan 0.000 0.776 234 E N 0.684 120.904 120.200 0.034 0.000 2.072 234 E HA -0.199 4.151 4.350 0.000 0.000 0.191 234 E C 1.388 177.998 176.600 0.017 0.000 0.985 234 E CA 1.045 57.479 56.400 0.057 0.000 0.801 234 E CB 0.089 29.841 29.700 0.087 0.000 0.750 234 E HN 0.466 nan 8.360 nan 0.000 0.452 235 L N 1.068 122.277 121.223 -0.023 0.000 2.046 235 L HA -0.182 4.158 4.340 0.000 0.000 0.208 235 L C 2.481 179.344 176.870 -0.012 0.000 1.077 235 L CA 0.936 55.755 54.840 -0.034 0.000 0.747 235 L CB -0.259 41.767 42.059 -0.054 0.000 0.896 235 L HN 0.093 nan 8.230 nan 0.000 0.432 236 E N -0.266 119.932 120.200 -0.003 0.000 2.208 236 E HA -0.163 4.187 4.350 0.000 0.000 0.193 236 E C 2.222 178.831 176.600 0.015 0.000 0.988 236 E CA 0.691 57.094 56.400 0.004 0.000 0.828 236 E CB 0.037 29.740 29.700 0.006 0.000 0.763 236 E HN 0.481 nan 8.360 nan 0.000 0.478 237 Q N -0.029 119.787 119.800 0.026 0.000 2.167 237 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 237 Q C 2.348 178.369 176.000 0.035 0.000 0.970 237 Q CA 0.603 56.428 55.803 0.036 0.000 0.855 237 Q CB 0.007 28.779 28.738 0.055 0.000 0.911 237 Q HN 0.388 nan 8.270 nan 0.000 0.438 238 I N 0.426 121.015 120.570 0.033 0.000 2.233 238 I HA -0.212 3.958 4.170 0.000 0.000 0.243 238 I C 2.361 178.488 176.117 0.018 0.000 1.093 238 I CA 1.006 62.325 61.300 0.030 0.000 1.380 238 I CB -0.404 37.608 38.000 0.021 0.000 1.067 238 I HN 0.033 nan 8.210 nan 0.000 0.413 239 A N -0.555 122.270 122.820 0.008 0.000 1.972 239 A HA -0.203 4.117 4.320 0.000 0.000 0.219 239 A C 0.839 178.428 177.584 0.007 0.000 1.169 239 A CA 1.824 53.863 52.037 0.004 0.000 0.635 239 A CB -0.209 18.790 19.000 -0.002 0.000 0.810 239 A HN 0.471 nan 8.150 nan 0.000 0.446 240 D N -1.682 118.724 120.400 0.010 0.000 2.445 240 D HA 0.143 4.783 4.640 0.000 0.000 0.236 240 D C -0.399 175.909 176.300 0.012 0.000 1.315 240 D CA -0.426 53.580 54.000 0.010 0.000 0.924 240 D CB 0.065 40.869 40.800 0.008 0.000 1.447 240 D HN 0.238 nan 8.370 nan 0.000 0.532 241 R N 1.634 122.142 120.500 0.013 0.000 2.494 241 R HA 0.373 4.713 4.340 0.000 0.000 0.291 241 R C 0.313 176.614 176.300 0.002 0.000 0.953 241 R CA 0.682 56.788 56.100 0.012 0.000 1.098 241 R CB 0.263 30.569 30.300 0.011 0.000 0.911 241 R HN 0.428 nan 8.270 nan 0.000 0.407 242 G N 0.792 109.591 108.800 -0.001 0.000 3.016 242 G HA2 0.088 4.048 3.960 0.000 0.000 0.270 242 G HA3 0.088 4.048 3.960 0.000 0.000 0.270 242 G C 0.416 175.280 174.900 -0.061 0.000 1.352 242 G CA -0.339 44.750 45.100 -0.018 0.000 1.060 242 G HN 0.560 nan 8.290 nan 0.000 0.538 243 T N -0.344 114.139 114.554 -0.118 0.000 2.915 243 T HA -0.015 4.335 4.350 0.000 0.000 0.269 243 T C 2.579 177.087 174.700 -0.320 0.000 1.071 243 T CA 2.225 64.172 62.100 -0.255 0.000 1.132 243 T CB -0.522 68.123 68.868 -0.371 0.000 0.878 243 T HN 0.631 nan 8.240 nan 0.000 0.479 244 A N 1.140 123.860 122.820 -0.167 0.000 1.883 244 A HA 0.129 4.449 4.320 0.000 0.000 0.217 244 A C 2.695 180.275 177.584 -0.007 0.000 1.186 244 A CA 2.070 54.105 52.037 -0.003 0.000 0.624 244 A CB -1.319 17.773 19.000 0.155 0.000 0.822 244 A HN 0.610 nan 8.150 nan 0.000 0.444 245 A N -0.430 122.390 122.820 0.001 0.000 1.933 245 A HA -0.151 4.169 4.320 0.000 0.000 0.218 245 A C 1.932 179.505 177.584 -0.019 0.000 1.175 245 A CA 1.616 53.663 52.037 0.017 0.000 0.628 245 A CB -0.478 18.539 19.000 0.028 0.000 0.814 245 A HN 0.666 nan 8.150 nan 0.000 0.444 246 E N -0.413 119.746 120.200 -0.068 0.000 2.047 246 E HA -0.157 4.193 4.350 0.000 0.000 0.191 246 E C 2.320 178.833 176.600 -0.144 0.000 0.987 246 E CA 1.039 57.382 56.400 -0.096 0.000 0.799 246 E CB -0.194 29.440 29.700 -0.111 0.000 0.752 246 E HN 0.546 nan 8.360 nan 0.000 0.449 247 R N 0.652 121.043 120.500 -0.181 0.000 2.115 247 R HA -0.059 4.281 4.340 0.000 0.000 0.230 247 R C 2.364 178.594 176.300 -0.115 0.000 1.111 247 R CA 0.986 56.967 56.100 -0.198 0.000 0.976 247 R CB -0.275 29.894 30.300 -0.218 0.000 0.870 247 R HN 0.096 nan 8.270 nan 0.000 0.445 248 A N 1.494 124.294 122.820 -0.034 0.000 1.877 248 A HA -0.110 4.210 4.320 0.000 0.000 0.216 248 A C 2.410 180.068 177.584 0.123 0.000 1.186 248 A CA 1.666 53.739 52.037 0.060 0.000 0.620 248 A CB -0.699 18.364 19.000 0.105 0.000 0.822 248 A HN 0.377 nan 8.150 nan 0.000 0.443 249 A N -0.337 122.514 122.820 0.051 0.000 1.902 249 A HA -0.052 4.268 4.320 0.000 0.000 0.217 249 A C 2.135 179.687 177.584 -0.054 0.000 1.181 249 A CA 1.551 53.614 52.037 0.044 0.000 0.623 249 A CB -0.609 18.393 19.000 0.004 0.000 0.818 249 A HN 0.471 nan 8.150 nan 0.000 0.443 250 L N -1.980 119.098 121.223 -0.242 0.000 2.291 250 L HA -0.075 4.265 4.340 0.000 0.000 0.214 250 L C 2.363 178.798 176.870 -0.725 0.000 1.120 250 L CA 0.843 55.314 54.840 -0.615 0.000 0.799 250 L CB -0.438 41.075 42.059 -0.909 0.000 0.925 250 L HN 0.539 nan 8.230 nan 0.000 0.446 251 F N 0.252 119.885 119.950 -0.529 0.000 2.051 251 F HA -0.236 4.291 4.527 0.000 0.000 0.296 251 F C 2.071 177.613 175.800 -0.431 0.000 1.122 251 F CA 1.675 59.370 58.000 -0.508 0.000 1.201 251 F CB -0.473 38.164 39.000 -0.605 0.000 0.978 251 F HN -0.049 nan 8.300 nan 0.000 0.472 252 W N 0.689 121.983 121.300 -0.010 0.000 2.363 252 W HA -0.122 4.538 4.660 0.000 0.000 0.296 252 W C 2.801 179.207 176.519 -0.188 0.000 1.212 252 W CA 1.380 58.652 57.345 -0.122 0.000 1.260 252 W CB -0.506 28.888 29.460 -0.110 0.000 1.131 252 W HN -0.027 nan 8.180 nan 0.000 0.530 253 R N -0.263 120.258 120.500 0.036 0.000 2.091 253 R HA -0.201 4.139 4.340 0.000 0.000 0.238 253 R C 1.891 178.302 176.300 0.185 0.000 1.136 253 R CA 2.119 58.268 56.100 0.082 0.000 0.959 253 R CB -0.767 29.567 30.300 0.058 0.000 0.856 253 R HN 0.118 nan 8.270 nan 0.000 0.437 254 W N 0.434 121.665 121.300 -0.114 0.000 2.467 254 W HA 0.053 4.713 4.660 0.000 0.000 0.275 254 W C 2.111 178.502 176.519 -0.214 0.000 1.239 254 W CA 0.878 58.130 57.345 -0.154 0.000 1.266 254 W CB -0.976 28.370 29.460 -0.190 0.000 1.112 254 W HN 0.133 nan 8.180 nan 0.000 0.576 255 T N 0.787 115.262 114.554 -0.132 0.000 2.735 255 T HA -0.110 4.240 4.350 0.000 0.000 0.256 255 T C 1.586 176.296 174.700 0.017 0.000 1.042 255 T CA 1.850 63.834 62.100 -0.193 0.000 1.147 255 T CB -0.247 68.316 68.868 -0.510 0.000 0.865 255 T HN 0.183 nan 8.240 nan 0.000 0.421 256 M N -0.847 118.820 119.600 0.111 0.000 2.502 256 M HA 0.628 5.108 4.480 0.000 0.000 0.351 256 M C 1.187 177.651 176.300 0.273 0.000 1.118 256 M CA 0.022 55.436 55.300 0.190 0.000 0.952 256 M CB 0.911 33.650 32.600 0.231 0.000 1.424 256 M HN 0.275 nan 8.290 nan 0.000 0.529 257 G N 1.888 110.824 108.800 0.227 0.000 2.234 257 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 257 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 257 G C -0.162 174.956 174.900 0.363 0.000 0.987 257 G CA 0.743 46.001 45.100 0.263 0.000 0.625 257 G HN 0.832 nan 8.290 nan 0.000 0.532 258 F N 0.324 120.329 119.950 0.090 0.000 2.692 258 F HA 0.811 5.338 4.527 0.000 0.000 0.320 258 F C -0.665 175.186 175.800 0.085 0.000 1.123 258 F CA -1.622 56.427 58.000 0.081 0.000 0.961 258 F CB 0.824 39.862 39.000 0.064 0.000 1.383 258 F HN 0.420 nan 8.300 nan 0.000 0.483 259 N N 0.754 119.433 118.700 -0.036 0.000 3.106 259 N HA 0.726 5.466 4.740 0.000 0.000 0.253 259 N C -1.873 173.634 175.510 -0.004 0.000 1.506 259 N CA -0.714 52.257 53.050 -0.133 0.000 0.876 259 N CB 1.872 40.364 38.487 0.009 0.000 1.452 259 N HN 1.080 nan 8.380 nan 0.000 0.542 260 A N -0.144 122.663 122.820 -0.022 0.000 2.373 260 A HA 0.831 5.151 4.320 0.000 0.000 0.291 260 A C -0.076 177.556 177.584 0.080 0.000 1.171 260 A CA -0.307 51.776 52.037 0.076 0.000 0.922 260 A CB 0.723 19.729 19.000 0.009 0.000 1.400 260 A HN 0.833 nan 8.150 nan 0.000 0.474 261 T N -2.969 111.643 114.554 0.096 0.000 2.942 261 T HA 0.445 4.795 4.350 0.000 0.000 0.289 261 T C 0.777 175.529 174.700 0.086 0.000 1.044 261 T CA -0.308 61.841 62.100 0.083 0.000 1.023 261 T CB 1.080 69.997 68.868 0.082 0.000 1.123 261 T HN 0.449 nan 8.240 nan 0.000 0.512 262 M N 0.419 120.079 119.600 0.098 0.000 2.213 262 M HA 0.013 4.493 4.480 0.000 0.000 0.263 262 M C 2.050 178.477 176.300 0.212 0.000 1.062 262 M CA 1.623 57.011 55.300 0.147 0.000 1.105 262 M CB -0.869 31.809 32.600 0.130 0.000 1.385 262 M HN 0.894 nan 8.290 nan 0.000 0.417 263 E N -1.401 118.891 120.200 0.153 0.000 2.076 263 E HA -0.063 4.287 4.350 0.000 0.000 0.190 263 E C 1.938 178.637 176.600 0.164 0.000 0.979 263 E CA 0.983 57.481 56.400 0.164 0.000 0.807 263 E CB -0.384 29.364 29.700 0.080 0.000 0.761 263 E HN 0.593 nan 8.360 nan 0.000 0.454 264 G N 1.461 110.330 108.800 0.115 0.000 2.422 264 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 264 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 264 G C 1.515 176.501 174.900 0.144 0.000 1.146 264 G CA 0.630 45.796 45.100 0.110 0.000 0.769 264 G HN 0.316 nan 8.290 nan 0.000 0.547 265 I N 0.672 121.271 120.570 0.047 0.000 2.567 265 I HA -0.098 4.072 4.170 0.000 0.000 0.257 265 I C 2.175 178.101 176.117 -0.319 0.000 1.184 265 I CA 0.966 62.196 61.300 -0.118 0.000 1.451 265 I CB -0.325 37.430 38.000 -0.408 0.000 1.089 265 I HN 0.295 nan 8.210 nan 0.000 0.441 266 H N -0.690 118.342 119.070 -0.062 0.000 2.529 266 H HA 0.130 4.686 4.556 0.000 0.000 0.277 266 H C 2.167 177.489 175.328 -0.011 0.000 0.999 266 H CA 0.692 56.690 56.048 -0.083 0.000 1.256 266 H CB 0.007 29.723 29.762 -0.077 0.000 1.402 266 H HN 0.274 nan 8.280 nan 0.000 0.566 267 R N -0.565 120.005 120.500 0.116 0.000 2.080 267 R HA -0.081 4.259 4.340 0.000 0.000 0.222 267 R C 1.425 177.850 176.300 0.208 0.000 1.107 267 R CA 1.025 57.216 56.100 0.151 0.000 0.980 267 R CB -0.265 30.093 30.300 0.096 0.000 0.879 267 R HN 0.358 nan 8.270 nan 0.000 0.439 268 W N 1.328 122.670 121.300 0.070 0.000 2.338 268 W HA -0.195 4.465 4.660 0.000 0.000 0.304 268 W C 2.566 179.098 176.519 0.022 0.000 1.212 268 W CA 1.352 58.727 57.345 0.051 0.000 1.264 268 W CB -0.273 29.160 29.460 -0.045 0.000 1.142 268 W HN 0.194 nan 8.180 nan 0.000 0.512 269 A N 0.120 123.025 122.820 0.142 0.000 1.845 269 A HA -0.219 4.101 4.320 0.000 0.000 0.215 269 A C 1.925 179.509 177.584 0.000 0.000 1.195 269 A CA 1.765 53.792 52.037 -0.017 0.000 0.616 269 A CB -1.100 17.791 19.000 -0.182 0.000 0.832 269 A HN 0.346 nan 8.150 nan 0.000 0.443 270 I N -2.186 118.380 120.570 -0.008 0.000 2.286 270 I HA -0.253 3.917 4.170 0.000 0.000 0.248 270 I C 2.275 178.314 176.117 -0.130 0.000 1.115 270 I CA 1.387 62.632 61.300 -0.092 0.000 1.392 270 I CB -0.099 37.818 38.000 -0.139 0.000 1.065 270 I HN 0.621 nan 8.210 nan 0.000 0.418 271 W N -0.103 121.195 121.300 -0.003 0.000 2.409 271 W HA -0.195 4.465 4.660 0.000 0.000 0.299 271 W C 2.469 178.937 176.519 -0.086 0.000 1.203 271 W CA 0.746 58.062 57.345 -0.050 0.000 1.298 271 W CB -0.251 29.165 29.460 -0.072 0.000 1.127 271 W HN 0.143 nan 8.180 nan 0.000 0.528 272 M N 1.096 120.836 119.600 0.233 0.000 2.073 272 M HA -0.176 4.305 4.480 0.000 0.000 0.258 272 M C 2.113 178.470 176.300 0.095 0.000 1.070 272 M CA 2.586 57.996 55.300 0.183 0.000 1.103 272 M CB -0.987 31.754 32.600 0.236 0.000 1.321 272 M HN -0.042 nan 8.290 nan 0.000 0.405 273 A N -1.232 121.632 122.820 0.072 0.000 1.898 273 A HA -0.060 4.260 4.320 0.000 0.000 0.216 273 A C 2.223 179.825 177.584 0.030 0.000 1.181 273 A CA 1.776 53.850 52.037 0.062 0.000 0.620 273 A CB -1.236 17.784 19.000 0.034 0.000 0.819 273 A HN 0.393 nan 8.150 nan 0.000 0.442 274 V N 0.231 120.131 119.914 -0.024 0.000 2.343 274 V HA -0.249 3.871 4.120 0.000 0.000 0.247 274 V C 2.498 178.579 176.094 -0.022 0.000 1.051 274 V CA 1.940 64.213 62.300 -0.045 0.000 1.036 274 V CB -0.645 31.056 31.823 -0.203 0.000 0.654 274 V HN 0.588 nan 8.190 nan 0.000 0.451 275 L N -0.659 120.500 121.223 -0.107 0.000 2.265 275 L HA -0.147 4.193 4.340 0.000 0.000 0.215 275 L C 2.343 179.162 176.870 -0.085 0.000 1.117 275 L CA 0.652 55.328 54.840 -0.273 0.000 0.782 275 L CB -0.605 40.852 42.059 -1.004 0.000 0.914 275 L HN 0.222 nan 8.230 nan 0.000 0.441 276 V N 0.030 119.981 119.914 0.063 0.000 2.233 276 V HA -0.329 3.791 4.120 0.000 0.000 0.247 276 V C 2.599 178.800 176.094 0.178 0.000 1.050 276 V CA 2.644 65.060 62.300 0.194 0.000 1.010 276 V CB -0.989 30.933 31.823 0.165 0.000 0.637 276 V HN 0.674 nan 8.190 nan 0.000 0.444 277 T N -2.163 112.488 114.554 0.161 0.000 3.054 277 T HA 0.008 4.358 4.350 0.000 0.000 0.259 277 T C 1.789 176.671 174.700 0.303 0.000 1.092 277 T CA 0.703 62.921 62.100 0.196 0.000 1.121 277 T CB -0.122 68.859 68.868 0.189 0.000 0.912 277 T HN 0.207 nan 8.240 nan 0.000 0.489 278 L N 2.936 124.311 121.223 0.253 0.000 2.027 278 L HA -0.007 4.333 4.340 0.000 0.000 0.206 278 L C 2.801 179.845 176.870 0.290 0.000 1.074 278 L CA 2.421 57.415 54.840 0.256 0.000 0.745 278 L CB -1.245 40.864 42.059 0.084 0.000 0.898 278 L HN 0.546 nan 8.230 nan 0.000 0.433 279 T N -3.950 110.763 114.554 0.264 0.000 2.812 279 T HA -0.038 4.312 4.350 0.000 0.000 0.264 279 T C 1.997 176.845 174.700 0.246 0.000 1.042 279 T CA 0.774 63.075 62.100 0.335 0.000 1.140 279 T CB -1.434 67.732 68.868 0.496 0.000 0.870 279 T HN 0.348 nan 8.240 nan 0.000 0.445 280 G N 1.536 110.464 108.800 0.214 0.000 2.476 280 G HA2 -0.018 3.942 3.960 0.000 0.000 0.218 280 G HA3 -0.018 3.942 3.960 0.000 0.000 0.218 280 G C 1.738 176.664 174.900 0.043 0.000 1.164 280 G CA 0.819 45.996 45.100 0.128 0.000 0.768 280 G HN 0.673 nan 8.290 nan 0.000 0.560 281 G N 0.908 109.736 108.800 0.047 0.000 2.418 281 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 281 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 281 G C 1.797 176.611 174.900 -0.143 0.000 1.158 281 G CA 0.865 45.791 45.100 -0.290 0.000 0.771 281 G HN 0.456 nan 8.290 nan 0.000 0.545 282 I N 1.254 121.895 120.570 0.119 0.000 2.226 282 I HA -0.075 4.095 4.170 0.000 0.000 0.245 282 I C 3.103 179.061 176.117 -0.265 0.000 1.100 282 I CA 0.943 62.175 61.300 -0.114 0.000 1.374 282 I CB -0.514 37.164 38.000 -0.537 0.000 1.057 282 I HN 0.242 nan 8.210 nan 0.000 0.413 283 G N 1.537 110.202 108.800 -0.226 0.000 2.446 283 G HA2 -0.224 3.737 3.960 0.000 0.000 0.217 283 G HA3 -0.224 3.737 3.960 0.000 0.000 0.217 283 G C 1.568 176.484 174.900 0.027 0.000 1.168 283 G CA 0.667 45.736 45.100 -0.051 0.000 0.771 283 G HN 0.191 nan 8.290 nan 0.000 0.551 284 I N 0.365 120.932 120.570 -0.004 0.000 2.286 284 I HA -0.004 4.166 4.170 0.000 0.000 0.245 284 I C 2.607 178.760 176.117 0.060 0.000 1.104 284 I CA 0.505 61.828 61.300 0.039 0.000 1.397 284 I CB -1.079 36.858 38.000 -0.106 0.000 1.072 284 I HN 0.135 nan 8.210 nan 0.000 0.417 285 L N 0.824 122.021 121.223 -0.042 0.000 2.127 285 L HA -0.142 4.198 4.340 0.000 0.000 0.211 285 L C 2.260 179.161 176.870 0.052 0.000 1.089 285 L CA 1.738 56.561 54.840 -0.028 0.000 0.757 285 L CB -0.524 41.491 42.059 -0.073 0.000 0.899 285 L HN 0.129 nan 8.230 nan 0.000 0.434 286 L N -1.369 119.914 121.223 0.100 0.000 2.313 286 L HA -0.004 4.336 4.340 0.000 0.000 0.214 286 L C 0.985 177.950 176.870 0.158 0.000 1.119 286 L CA -0.008 54.920 54.840 0.146 0.000 0.809 286 L CB -0.442 41.766 42.059 0.249 0.000 0.933 286 L HN 0.041 nan 8.230 nan 0.000 0.449 287 S N 0.282 116.125 115.700 0.238 0.000 2.465 287 S HA 0.358 4.828 4.470 0.000 0.000 0.280 287 S C 1.112 175.676 174.600 -0.060 0.000 1.232 287 S CA 0.469 58.737 58.200 0.113 0.000 1.066 287 S CB 0.884 64.134 63.200 0.084 0.000 0.929 287 S HN 0.567 nan 8.310 nan 0.000 0.494 288 G N 3.135 111.938 108.800 0.005 0.000 2.336 288 G HA2 -0.365 3.595 3.960 0.000 0.000 0.233 288 G HA3 -0.365 3.595 3.960 0.000 0.000 0.233 288 G C 1.106 176.013 174.900 0.012 0.000 1.053 288 G CA 0.861 46.009 45.100 0.080 0.000 0.625 288 G HN 0.838 nan 8.290 nan 0.000 0.511 289 T N -2.049 112.508 114.554 0.005 0.000 2.939 289 T HA 0.400 4.750 4.350 0.000 0.000 0.254 289 T C 2.150 176.838 174.700 -0.018 0.000 1.041 289 T CA 2.120 64.219 62.100 -0.001 0.000 1.142 289 T CB 0.090 68.967 68.868 0.015 0.000 0.874 289 T HN 0.616 nan 8.240 nan 0.000 0.452 290 V N 0.438 120.331 119.914 -0.036 0.000 2.806 290 V HA 0.354 4.474 4.120 0.000 0.000 0.239 290 V C 0.614 176.624 176.094 -0.141 0.000 1.113 290 V CA 0.052 62.319 62.300 -0.054 0.000 1.137 290 V CB 0.770 32.580 31.823 -0.021 0.000 0.865 290 V HN 0.326 nan 8.190 nan 0.000 0.482 291 V N 1.541 121.281 119.914 -0.291 0.000 2.384 291 V HA 0.369 4.489 4.120 0.000 0.000 0.287 291 V C 0.320 176.171 176.094 -0.406 0.000 1.020 291 V CA -0.388 61.596 62.300 -0.527 0.000 0.850 291 V CB 1.494 32.495 31.823 -1.372 0.000 0.987 291 V HN 0.383 nan 8.190 nan 0.000 0.436 292 D N 2.482 122.726 120.400 -0.259 0.000 2.271 292 D HA 0.027 4.667 4.640 0.000 0.000 0.206 292 D C 0.520 176.712 176.300 -0.180 0.000 0.967 292 D CA 0.807 54.709 54.000 -0.164 0.000 0.867 292 D CB 0.518 41.239 40.800 -0.133 0.000 0.960 292 D HN 0.501 nan 8.370 nan 0.000 0.509 293 N N -0.492 118.080 118.700 -0.214 0.000 2.533 293 N HA 0.012 4.752 4.740 0.000 0.000 0.289 293 N C -0.303 175.169 175.510 -0.062 0.000 1.103 293 N CA -0.471 52.531 53.050 -0.080 0.000 0.877 293 N CB 0.713 39.197 38.487 -0.004 0.000 1.419 293 N HN -0.116 nan 8.380 nan 0.000 0.517 294 W N 2.020 123.431 121.300 0.185 0.000 2.467 294 W HA -0.058 4.602 4.660 0.000 0.000 0.275 294 W C 1.694 178.381 176.519 0.280 0.000 1.239 294 W CA 0.280 57.777 57.345 0.254 0.000 1.266 294 W CB -0.147 29.455 29.460 0.237 0.000 1.112 294 W HN 0.678 nan 8.180 nan 0.000 0.576 295 Y N 0.530 120.952 120.300 0.203 0.000 2.145 295 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 295 Y C 2.217 178.062 175.900 -0.091 0.000 1.145 295 Y CA 1.961 59.922 58.100 -0.230 0.000 1.148 295 Y CB -0.912 37.397 38.460 -0.250 0.000 0.981 295 Y HN -0.223 nan 8.280 nan 0.000 0.507 296 V N -0.455 119.420 119.914 -0.065 0.000 2.287 296 V HA -0.320 3.800 4.120 0.000 0.000 0.248 296 V C 2.129 178.170 176.094 -0.088 0.000 1.053 296 V CA 2.129 64.342 62.300 -0.146 0.000 1.027 296 V CB -1.100 30.711 31.823 -0.019 0.000 0.646 296 V HN 0.735 nan 8.190 nan 0.000 0.447 297 W N 1.298 122.520 121.300 -0.130 0.000 2.338 297 W HA -0.122 4.538 4.660 0.000 0.000 0.304 297 W C 2.276 178.797 176.519 0.004 0.000 1.212 297 W CA 1.801 59.107 57.345 -0.065 0.000 1.264 297 W CB -0.634 28.761 29.460 -0.107 0.000 1.142 297 W HN 0.250 nan 8.180 nan 0.000 0.512 298 G N -0.253 108.663 108.800 0.193 0.000 2.448 298 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 298 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 298 G C 1.408 176.181 174.900 -0.211 0.000 1.127 298 G CA 0.914 46.023 45.100 0.016 0.000 0.766 298 G HN 0.285 nan 8.290 nan 0.000 0.552 299 Q N 0.594 120.203 119.800 -0.319 0.000 2.172 299 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 299 Q C 0.719 176.579 176.000 -0.233 0.000 0.964 299 Q CA 0.634 56.254 55.803 -0.305 0.000 0.855 299 Q CB -0.219 28.290 28.738 -0.382 0.000 0.918 299 Q HN 0.645 nan 8.270 nan 0.000 0.444 300 N N 1.022 119.563 118.700 -0.266 0.000 3.209 300 N HA 0.086 4.826 4.740 0.000 0.000 0.309 300 N C -0.386 174.923 175.510 -0.335 0.000 1.384 300 N CA -0.015 52.879 53.050 -0.261 0.000 1.173 300 N CB 0.320 38.664 38.487 -0.240 0.000 1.460 300 N HN 0.109 nan 8.380 nan 0.000 0.534 301 H N 0.000 118.862 119.070 -0.347 0.000 2.539 301 H HA 0.000 4.556 4.556 0.000 0.000 0.296 301 H CA 0.000 55.836 56.048 -0.353 0.000 1.023 301 H CB 0.000 29.414 29.762 -0.580 0.000 1.292 301 H HN 0.000 nan 8.280 nan 0.000 0.496