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 1xdb_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGEV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 0.000 177.472 177.584 -0.187 0.000 1.274 1 A CA 0.000 51.977 52.037 -0.101 0.000 0.836 1 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 2 M N 3.002 122.512 119.600 -0.150 0.000 2.264 2 M HA 0.356 4.388 4.480 -0.746 0.000 0.340 2 M C -0.385 175.838 176.300 -0.128 0.000 1.420 2 M CA 0.098 55.292 55.300 -0.176 0.000 1.254 2 M CB -0.649 31.909 32.600 -0.071 0.000 1.575 2 M HN 0.364 nan 8.290 nan 0.000 0.452 3 R N 3.004 123.375 120.500 -0.214 0.000 2.459 3 R HA 0.300 4.192 4.340 -0.746 0.000 0.281 3 R C -0.299 176.053 176.300 0.087 0.000 1.050 3 R CA -0.339 55.752 56.100 -0.016 0.000 1.055 3 R CB 0.963 31.336 30.300 0.121 0.000 1.045 3 R HN 0.546 nan 8.270 nan 0.000 0.495 4 Q N 2.254 122.102 119.800 0.080 0.000 2.431 4 Q HA 0.282 4.174 4.340 -0.746 0.000 0.249 4 Q C -0.974 175.065 176.000 0.065 0.000 1.025 4 Q CA -0.356 55.507 55.803 0.100 0.000 0.835 4 Q CB 1.446 30.236 28.738 0.087 0.000 1.207 4 Q HN 0.577 nan 8.270 nan 0.000 0.490 5 C N 1.487 120.747 119.300 -0.066 0.000 2.529 5 C HA 0.935 4.948 4.460 -0.746 0.000 0.329 5 C C 0.080 175.113 174.990 0.073 0.000 1.194 5 C CA -0.637 58.276 59.018 -0.174 0.000 1.779 5 C CB 1.390 28.672 27.740 -0.763 0.000 2.322 5 C HN 0.850 nan 8.230 nan 0.000 0.500 6 A N 2.394 125.377 122.820 0.270 0.000 2.414 6 A HA 0.853 4.725 4.320 -0.746 0.000 0.306 6 A C -1.137 176.753 177.584 0.509 0.000 1.054 6 A CA -0.308 51.997 52.037 0.446 0.000 0.724 6 A CB 0.675 19.947 19.000 0.453 0.000 1.267 6 A HN 0.691 nan 8.150 nan 0.000 0.418 7 I N 2.396 123.232 120.570 0.444 0.000 2.354 7 I HA 0.337 4.059 4.170 -0.746 0.000 0.286 7 I C -1.122 175.121 176.117 0.210 0.000 1.007 7 I CA -0.391 61.120 61.300 0.351 0.000 1.167 7 I CB 0.146 38.293 38.000 0.245 0.000 1.320 7 I HN 0.579 nan 8.210 nan 0.000 0.458 8 Y N 3.476 123.847 120.300 0.118 0.000 2.446 8 Y HA 0.815 4.918 4.550 -0.746 0.000 0.338 8 Y C 0.812 176.732 175.900 0.032 0.000 1.055 8 Y CA -0.322 57.814 58.100 0.059 0.000 1.101 8 Y CB 2.394 40.877 38.460 0.038 0.000 1.221 8 Y HN 0.716 nan 8.280 nan 0.000 0.460 9 G N 1.585 110.467 108.800 0.138 0.000 2.328 9 G HA2 0.312 3.824 3.960 -0.746 0.000 0.299 9 G HA3 0.312 3.824 3.960 -0.746 0.000 0.299 9 G C -1.914 172.984 174.900 -0.003 0.000 1.435 9 G CA -1.332 43.807 45.100 0.065 0.000 0.865 9 G HN 0.639 nan 8.290 nan 0.000 0.601 10 K N -0.328 120.068 120.400 -0.006 0.000 2.107 10 K HA 0.706 4.579 4.320 -0.746 0.000 0.251 10 K C 0.837 177.414 176.600 -0.038 0.000 1.012 10 K CA 0.031 56.299 56.287 -0.030 0.000 0.920 10 K CB 1.133 33.631 32.500 -0.004 0.000 1.033 10 K HN 0.962 nan 8.250 nan 0.000 0.478 11 G N -0.702 108.068 108.800 -0.050 0.000 2.651 11 G HA2 0.337 3.850 3.960 -0.746 0.000 0.260 11 G HA3 0.337 3.850 3.960 -0.746 0.000 0.260 11 G C 0.731 175.614 174.900 -0.028 0.000 1.216 11 G CA -0.550 44.523 45.100 -0.045 0.000 0.913 11 G HN 1.186 nan 8.290 nan 0.000 0.535 12 G N -1.071 107.712 108.800 -0.027 0.000 2.212 12 G HA2 -0.281 3.231 3.960 -0.746 0.000 0.267 12 G HA3 -0.281 3.231 3.960 -0.746 0.000 0.267 12 G C 0.809 175.697 174.900 -0.020 0.000 1.002 12 G CA 1.089 46.176 45.100 -0.022 0.000 0.729 12 G HN 1.658 nan 8.290 nan 0.000 0.517 13 I N -4.136 116.421 120.570 -0.023 0.000 4.050 13 I HA 0.571 4.293 4.170 -0.746 0.000 0.327 13 I C 1.325 177.424 176.117 -0.030 0.000 1.473 13 I CA 0.139 61.424 61.300 -0.024 0.000 1.124 13 I CB 0.350 38.338 38.000 -0.020 0.000 1.129 13 I HN 0.982 nan 8.210 nan 0.000 0.428 14 G N 2.790 111.572 108.800 -0.030 0.000 2.212 14 G HA2 -0.317 3.195 3.960 -0.746 0.000 0.255 14 G HA3 -0.317 3.195 3.960 -0.746 0.000 0.255 14 G C 0.742 175.623 174.900 -0.031 0.000 1.062 14 G CA 0.711 45.791 45.100 -0.033 0.000 0.815 14 G HN 0.589 nan 8.290 nan 0.000 0.497 15 K N 0.613 120.996 120.400 -0.030 0.000 1.985 15 K HA -0.126 3.746 4.320 -0.746 0.000 0.210 15 K C 2.981 179.561 176.600 -0.034 0.000 1.047 15 K CA 2.210 58.482 56.287 -0.024 0.000 0.932 15 K CB -0.346 32.140 32.500 -0.023 0.000 0.716 15 K HN 0.740 nan 8.250 nan 0.000 0.439 16 S N -0.177 115.498 115.700 -0.043 0.000 2.400 16 S HA -0.149 3.874 4.470 -0.746 0.000 0.232 16 S C 1.870 176.425 174.600 -0.076 0.000 1.025 16 S CA 1.885 60.053 58.200 -0.053 0.000 0.993 16 S CB -0.833 62.337 63.200 -0.050 0.000 0.808 16 S HN 0.390 nan 8.310 nan 0.000 0.478 17 T N 1.737 116.248 114.554 -0.072 0.000 2.777 17 T HA -0.051 3.852 4.350 -0.746 0.000 0.266 17 T C 1.947 176.578 174.700 -0.116 0.000 1.040 17 T CA 1.837 63.879 62.100 -0.097 0.000 1.141 17 T CB -0.967 67.859 68.868 -0.070 0.000 0.868 17 T HN 0.568 nan 8.240 nan 0.000 0.444 18 T N 1.822 116.347 114.554 -0.047 0.000 2.904 18 T HA -0.056 3.847 4.350 -0.746 0.000 0.267 18 T C 2.273 176.923 174.700 -0.083 0.000 1.059 18 T CA 1.256 63.362 62.100 0.011 0.000 1.137 18 T CB -0.510 68.385 68.868 0.045 0.000 0.879 18 T HN 0.393 nan 8.240 nan 0.000 0.467 19 T N 2.262 116.751 114.554 -0.109 0.000 2.777 19 T HA -0.076 3.827 4.350 -0.746 0.000 0.266 19 T C 2.131 176.689 174.700 -0.236 0.000 1.040 19 T CA 1.018 63.020 62.100 -0.164 0.000 1.141 19 T CB -0.189 68.618 68.868 -0.102 0.000 0.868 19 T HN 0.447 nan 8.240 nan 0.000 0.444 20 Q N 0.610 120.291 119.800 -0.198 0.000 2.123 20 Q HA -0.019 3.873 4.340 -0.746 0.000 0.199 20 Q C 2.201 178.035 176.000 -0.277 0.000 0.966 20 Q CA 1.082 56.761 55.803 -0.206 0.000 0.845 20 Q CB -0.173 28.464 28.738 -0.167 0.000 0.907 20 Q HN 0.466 nan 8.270 nan 0.000 0.439 21 N N 0.344 118.812 118.700 -0.386 0.000 2.244 21 N HA -0.126 4.166 4.740 -0.746 0.000 0.183 21 N C 1.577 176.786 175.510 -0.502 0.000 1.016 21 N CA 0.445 53.106 53.050 -0.647 0.000 0.866 21 N CB 0.056 37.775 38.487 -1.279 0.000 0.980 21 N HN 0.110 nan 8.380 nan 0.000 0.430 22 L N -0.028 121.005 121.223 -0.318 0.000 2.005 22 L HA -0.044 3.848 4.340 -0.746 0.000 0.207 22 L C 1.802 178.508 176.870 -0.274 0.000 1.072 22 L CA 1.362 56.069 54.840 -0.222 0.000 0.744 22 L CB -0.628 41.259 42.059 -0.285 0.000 0.895 22 L HN -0.053 nan 8.230 nan 0.000 0.433 23 V N 0.410 120.120 119.914 -0.340 0.000 2.469 23 V HA -0.312 3.360 4.120 -0.746 0.000 0.251 23 V C 2.789 178.816 176.094 -0.112 0.000 1.064 23 V CA 1.620 63.745 62.300 -0.292 0.000 1.066 23 V CB -1.136 30.512 31.823 -0.292 0.000 0.667 23 V HN 0.664 nan 8.190 nan 0.000 0.461 24 A N -0.186 122.581 122.820 -0.088 0.000 1.873 24 A HA -0.067 3.805 4.320 -0.746 0.000 0.215 24 A C 2.460 180.098 177.584 0.089 0.000 1.186 24 A CA 1.793 53.871 52.037 0.068 0.000 0.616 24 A CB -0.791 18.171 19.000 -0.063 0.000 0.823 24 A HN 0.571 nan 8.150 nan 0.000 0.442 25 A N -0.689 122.129 122.820 -0.002 0.000 1.948 25 A HA -0.126 3.746 4.320 -0.746 0.000 0.220 25 A C 2.071 179.670 177.584 0.024 0.000 1.177 25 A CA 1.874 53.927 52.037 0.027 0.000 0.636 25 A CB -0.546 18.464 19.000 0.016 0.000 0.815 25 A HN 0.530 nan 8.150 nan 0.000 0.449 26 L N -1.040 120.176 121.223 -0.012 0.000 2.217 26 L HA 0.070 3.963 4.340 -0.746 0.000 0.211 26 L C 2.635 179.543 176.870 0.063 0.000 1.107 26 L CA 1.600 56.445 54.840 0.008 0.000 0.783 26 L CB -0.589 41.428 42.059 -0.070 0.000 0.919 26 L HN 0.364 nan 8.230 nan 0.000 0.442 27 A N -0.088 122.763 122.820 0.052 0.000 1.874 27 A HA -0.156 3.717 4.320 -0.746 0.000 0.214 27 A C 2.100 179.688 177.584 0.007 0.000 1.189 27 A CA 1.115 53.174 52.037 0.037 0.000 0.615 27 A CB -0.526 18.488 19.000 0.023 0.000 0.830 27 A HN 0.598 nan 8.150 nan 0.000 0.443 28 E N 0.663 120.878 120.200 0.025 0.000 2.153 28 E HA -0.196 3.706 4.350 -0.746 0.000 0.194 28 E C 1.680 178.292 176.600 0.021 0.000 0.988 28 E CA 1.365 57.772 56.400 0.011 0.000 0.811 28 E CB -0.703 29.038 29.700 0.070 0.000 0.746 28 E HN 0.740 nan 8.360 nan 0.000 0.466 29 M N -0.884 118.739 119.600 0.038 0.000 2.752 29 M HA 0.405 4.437 4.480 -0.746 0.000 0.216 29 M C 1.016 177.343 176.300 0.045 0.000 1.261 29 M CA 0.686 56.010 55.300 0.041 0.000 1.020 29 M CB 0.269 32.898 32.600 0.048 0.000 1.686 29 M HN 0.269 nan 8.290 nan 0.000 0.447 30 G N 0.925 109.743 108.800 0.032 0.000 2.358 30 G HA2 -0.246 3.267 3.960 -0.746 0.000 0.224 30 G HA3 -0.246 3.267 3.960 -0.746 0.000 0.224 30 G C -0.007 174.919 174.900 0.044 0.000 1.073 30 G CA -0.024 45.094 45.100 0.030 0.000 0.635 30 G HN 0.487 nan 8.290 nan 0.000 0.509 31 K N 1.386 121.837 120.400 0.086 0.000 2.319 31 K HA 0.573 4.445 4.320 -0.746 0.000 0.265 31 K C 0.334 176.996 176.600 0.104 0.000 1.000 31 K CA 0.302 56.662 56.287 0.122 0.000 0.943 31 K CB 0.572 33.230 32.500 0.263 0.000 0.950 31 K HN 0.312 nan 8.250 nan 0.000 0.485 32 K N 1.411 121.868 120.400 0.095 0.000 2.263 32 K HA 0.396 4.268 4.320 -0.746 0.000 0.272 32 K C -1.065 175.616 176.600 0.136 0.000 1.033 32 K CA -0.630 55.703 56.287 0.077 0.000 0.884 32 K CB 1.318 33.838 32.500 0.033 0.000 1.107 32 K HN 0.158 nan 8.250 nan 0.000 0.460 33 V N 3.965 123.966 119.914 0.146 0.000 2.735 33 V HA 0.468 4.141 4.120 -0.746 0.000 0.310 33 V C -0.633 175.537 176.094 0.127 0.000 1.061 33 V CA -0.957 61.471 62.300 0.213 0.000 0.913 33 V CB 1.966 33.937 31.823 0.246 0.000 1.005 33 V HN 0.787 nan 8.190 nan 0.000 0.428 34 M N 5.192 124.877 119.600 0.141 0.000 2.253 34 M HA 0.636 4.669 4.480 -0.746 0.000 0.314 34 M C -1.677 174.664 176.300 0.068 0.000 1.019 34 M CA -0.440 54.895 55.300 0.057 0.000 0.932 34 M CB 1.405 33.995 32.600 -0.017 0.000 1.606 34 M HN 0.576 nan 8.290 nan 0.000 0.430 35 I N 5.587 126.177 120.570 0.033 0.000 2.321 35 I HA 0.355 4.077 4.170 -0.746 0.000 0.291 35 I C -0.652 175.444 176.117 -0.034 0.000 0.998 35 I CA -0.989 60.325 61.300 0.024 0.000 1.227 35 I CB 1.378 39.389 38.000 0.017 0.000 1.368 35 I HN 0.360 nan 8.210 nan 0.000 0.466 36 V N 5.142 125.001 119.914 -0.091 0.000 2.407 36 V HA 0.393 4.065 4.120 -0.746 0.000 0.278 36 V C 0.842 176.960 176.094 0.040 0.000 1.037 36 V CA -0.562 61.704 62.300 -0.057 0.000 0.900 36 V CB 1.318 33.043 31.823 -0.165 0.000 0.983 36 V HN 0.926 nan 8.190 nan 0.000 0.459 37 G N 2.628 111.455 108.800 0.045 0.000 2.663 37 G HA2 0.269 3.781 3.960 -0.746 0.000 0.320 37 G HA3 0.269 3.781 3.960 -0.746 0.000 0.320 37 G C 0.526 175.470 174.900 0.073 0.000 0.937 37 G CA -0.234 44.895 45.100 0.048 0.000 1.332 37 G HN 0.898 nan 8.290 nan 0.000 0.461 38 C N 1.460 120.819 119.300 0.098 0.000 2.626 38 C HA 0.163 4.176 4.460 -0.746 0.000 0.266 38 C C 0.861 175.927 174.990 0.126 0.000 1.317 38 C CA -0.892 58.199 59.018 0.121 0.000 1.716 38 C CB -0.970 26.859 27.740 0.148 0.000 1.819 38 C HN 0.543 nan 8.230 nan 0.000 0.578 39 D N 1.181 121.623 120.400 0.071 0.000 2.225 39 D HA 0.159 4.351 4.640 -0.746 0.000 0.249 39 D C -1.749 174.590 176.300 0.066 0.000 1.052 39 D CA -0.966 53.070 54.000 0.059 0.000 0.909 39 D CB 1.715 42.516 40.800 0.002 0.000 1.186 39 D HN -0.013 nan 8.370 nan 0.000 0.431 40 P HA -0.018 nan 4.420 nan 0.000 0.226 40 P C 0.167 177.488 177.300 0.035 0.000 1.153 40 P CA 0.847 63.988 63.100 0.069 0.000 0.777 40 P CB 0.464 32.219 31.700 0.092 0.000 0.794 41 K N -0.275 120.137 120.400 0.020 0.000 2.098 41 K HA 0.457 4.329 4.320 -0.746 0.000 0.258 41 K C 0.696 177.298 176.600 0.004 0.000 0.973 41 K CA -0.589 55.702 56.287 0.007 0.000 0.898 41 K CB 1.290 33.789 32.500 -0.002 0.000 1.057 41 K HN -0.213 nan 8.250 nan 0.000 0.447 42 A N 2.237 125.056 122.820 -0.002 0.000 2.261 42 A HA -0.072 3.801 4.320 -0.746 0.000 0.208 42 A C 0.881 178.459 177.584 -0.010 0.000 1.223 42 A CA 0.676 52.710 52.037 -0.005 0.000 0.833 42 A CB -0.539 18.456 19.000 -0.007 0.000 0.830 42 A HN 0.715 nan 8.150 nan 0.000 0.483 43 D N -0.304 120.088 120.400 -0.014 0.000 2.378 43 D HA -0.091 4.102 4.640 -0.746 0.000 0.222 43 D C 1.305 177.587 176.300 -0.029 0.000 0.980 43 D CA 1.196 55.182 54.000 -0.024 0.000 0.907 43 D CB -0.572 40.211 40.800 -0.028 0.000 0.899 43 D HN 0.298 nan 8.370 nan 0.000 0.527 44 S N -0.400 115.288 115.700 -0.019 0.000 2.428 44 S HA -0.092 3.930 4.470 -0.746 0.000 0.230 44 S C 1.987 176.573 174.600 -0.024 0.000 1.014 44 S CA 1.526 59.714 58.200 -0.020 0.000 0.957 44 S CB -0.152 63.047 63.200 -0.002 0.000 0.784 44 S HN 0.693 nan 8.310 nan 0.000 0.499 45 T N -1.223 113.319 114.554 -0.019 0.000 2.969 45 T HA 0.289 4.191 4.350 -0.746 0.000 0.250 45 T C 1.479 176.171 174.700 -0.014 0.000 1.021 45 T CA -0.144 61.947 62.100 -0.016 0.000 1.003 45 T CB -0.082 68.781 68.868 -0.008 0.000 1.040 45 T HN 0.026 nan 8.240 nan 0.000 0.492 46 R N 1.252 121.742 120.500 -0.017 0.000 2.265 46 R HA -0.154 3.738 4.340 -0.746 0.000 0.256 46 R C 2.093 178.389 176.300 -0.006 0.000 1.120 46 R CA 2.285 58.376 56.100 -0.014 0.000 0.956 46 R CB -1.116 29.166 30.300 -0.030 0.000 0.925 46 R HN 0.491 nan 8.270 nan 0.000 0.448 47 L N -0.663 120.537 121.223 -0.037 0.000 2.179 47 L HA -0.089 3.803 4.340 -0.746 0.000 0.208 47 L C 2.002 178.875 176.870 0.003 0.000 1.096 47 L CA 0.436 55.238 54.840 -0.063 0.000 0.779 47 L CB -0.308 41.673 42.059 -0.130 0.000 0.922 47 L HN 0.193 nan 8.230 nan 0.000 0.443 48 I N -0.352 120.233 120.570 0.024 0.000 2.406 48 I HA -0.176 3.546 4.170 -0.746 0.000 0.249 48 I C 2.185 178.385 176.117 0.139 0.000 1.122 48 I CA 1.198 62.549 61.300 0.084 0.000 1.431 48 I CB -0.584 37.446 38.000 0.050 0.000 1.087 48 I HN 0.238 nan 8.210 nan 0.000 0.424 49 L N -0.261 121.020 121.223 0.097 0.000 2.529 49 L HA 0.050 3.942 4.340 -0.746 0.000 0.223 49 L C 0.686 177.607 176.870 0.086 0.000 1.113 49 L CA 0.782 55.647 54.840 0.042 0.000 0.861 49 L CB -1.198 40.871 42.059 0.016 0.000 1.012 49 L HN 0.465 nan 8.230 nan 0.000 0.461 50 H N -1.450 117.608 119.070 -0.020 0.000 2.899 50 H HA -0.154 3.952 4.556 -0.751 0.000 0.282 50 H C 0.865 176.180 175.328 -0.022 0.000 1.198 50 H CA 0.313 56.346 56.048 -0.024 0.000 1.140 50 H CB -1.307 28.449 29.762 -0.011 0.000 1.317 50 H HN 0.243 nan 8.280 nan 0.000 0.375 51 S N -0.152 115.599 115.700 0.086 0.000 2.585 51 S HA 0.191 4.213 4.470 -0.746 0.000 0.277 51 S C 1.424 176.034 174.600 0.016 0.000 1.241 51 S CA -0.797 57.425 58.200 0.037 0.000 1.041 51 S CB 1.676 64.886 63.200 0.017 0.000 0.987 51 S HN 0.262 nan 8.310 nan 0.000 0.512 52 K N 1.709 122.114 120.400 0.008 0.000 2.001 52 K HA 0.106 3.978 4.320 -0.746 0.000 0.208 52 K C 0.341 176.937 176.600 -0.007 0.000 1.048 52 K CA 1.072 57.357 56.287 -0.003 0.000 0.932 52 K CB -0.172 32.326 32.500 -0.003 0.000 0.715 52 K HN 0.721 nan 8.250 nan 0.000 0.437 53 A N 1.157 123.973 122.820 -0.006 0.000 2.500 53 A HA 0.194 4.067 4.320 -0.746 0.000 0.291 53 A C -0.991 176.588 177.584 -0.008 0.000 1.048 53 A CA -0.633 51.399 52.037 -0.008 0.000 0.791 53 A CB 1.104 20.099 19.000 -0.009 0.000 1.309 53 A HN 0.193 nan 8.150 nan 0.000 0.397 54 Q N 1.298 121.093 119.800 -0.009 0.000 2.394 54 Q HA 0.182 4.074 4.340 -0.746 0.000 0.248 54 Q C -0.332 175.658 176.000 -0.018 0.000 0.992 54 Q CA -0.311 55.484 55.803 -0.013 0.000 0.888 54 Q CB 0.431 29.161 28.738 -0.013 0.000 1.257 54 Q HN 0.742 nan 8.270 nan 0.000 0.462 55 N N 1.524 120.210 118.700 -0.023 0.000 2.475 55 N HA 0.050 4.343 4.740 -0.746 0.000 0.267 55 N C -0.748 174.737 175.510 -0.042 0.000 1.169 55 N CA 0.244 53.276 53.050 -0.031 0.000 0.947 55 N CB 0.936 39.403 38.487 -0.033 0.000 1.061 55 N HN 0.490 nan 8.380 nan 0.000 0.466 56 T N -0.452 114.077 114.554 -0.043 0.000 2.928 56 T HA 0.360 4.262 4.350 -0.746 0.000 0.284 56 T C 1.517 176.169 174.700 -0.079 0.000 1.008 56 T CA -0.793 61.276 62.100 -0.051 0.000 1.057 56 T CB 0.641 69.490 68.868 -0.030 0.000 1.018 56 T HN 0.365 nan 8.240 nan 0.000 0.493 57 I N 1.003 121.512 120.570 -0.102 0.000 2.315 57 I HA -0.179 3.543 4.170 -0.746 0.000 0.251 57 I C 2.323 178.378 176.117 -0.102 0.000 1.125 57 I CA 1.359 62.568 61.300 -0.152 0.000 1.392 57 I CB -0.254 37.650 38.000 -0.161 0.000 1.065 57 I HN 0.632 nan 8.210 nan 0.000 0.424 58 M N 0.446 120.010 119.600 -0.060 0.000 2.098 58 M HA -0.188 3.844 4.480 -0.746 0.000 0.262 58 M C 2.233 178.509 176.300 -0.040 0.000 1.072 58 M CA 1.767 57.042 55.300 -0.042 0.000 1.133 58 M CB -0.537 32.049 32.600 -0.024 0.000 1.344 58 M HN 0.246 nan 8.290 nan 0.000 0.414 59 E N -0.971 119.207 120.200 -0.036 0.000 2.204 59 E HA -0.214 3.689 4.350 -0.746 0.000 0.195 59 E C 1.814 178.391 176.600 -0.038 0.000 0.990 59 E CA 1.307 57.689 56.400 -0.030 0.000 0.821 59 E CB -0.500 29.185 29.700 -0.025 0.000 0.750 59 E HN 0.513 nan 8.360 nan 0.000 0.477 60 M N 0.564 120.130 119.600 -0.056 0.000 2.388 60 M HA 0.113 4.145 4.480 -0.746 0.000 0.265 60 M C 2.380 178.642 176.300 -0.063 0.000 1.088 60 M CA 1.037 56.298 55.300 -0.063 0.000 1.134 60 M CB 0.142 32.687 32.600 -0.091 0.000 1.384 60 M HN 0.261 nan 8.290 nan 0.000 0.447 61 A N 0.437 123.215 122.820 -0.070 0.000 1.968 61 A HA 0.087 3.959 4.320 -0.746 0.000 0.217 61 A C 2.309 179.876 177.584 -0.028 0.000 1.169 61 A CA 1.509 53.515 52.037 -0.052 0.000 0.638 61 A CB -0.686 18.283 19.000 -0.051 0.000 0.812 61 A HN 0.445 nan 8.150 nan 0.000 0.446 62 A N -0.466 122.337 122.820 -0.027 0.000 2.070 62 A HA -0.108 3.764 4.320 -0.746 0.000 0.220 62 A C 1.945 179.521 177.584 -0.014 0.000 1.159 62 A CA 1.599 53.625 52.037 -0.017 0.000 0.656 62 A CB -0.263 18.727 19.000 -0.016 0.000 0.800 62 A HN 0.472 nan 8.150 nan 0.000 0.453 63 E N -0.110 120.079 120.200 -0.019 0.000 2.011 63 E HA 0.007 3.909 4.350 -0.746 0.000 0.191 63 E C 2.254 178.848 176.600 -0.010 0.000 0.979 63 E CA 1.214 57.605 56.400 -0.015 0.000 0.822 63 E CB -0.773 28.915 29.700 -0.020 0.000 0.782 63 E HN 0.458 nan 8.360 nan 0.000 0.459 64 A N -0.010 122.803 122.820 -0.011 0.000 2.248 64 A HA 0.152 4.024 4.320 -0.746 0.000 0.210 64 A C 1.590 179.176 177.584 0.003 0.000 1.174 64 A CA 1.733 53.769 52.037 -0.002 0.000 0.750 64 A CB -0.459 18.541 19.000 0.001 0.000 0.780 64 A HN 0.413 nan 8.150 nan 0.000 0.478 65 G N -2.094 106.706 108.800 0.000 0.000 4.165 65 G HA2 -0.211 3.301 3.960 -0.746 0.000 0.211 65 G HA3 -0.211 3.301 3.960 -0.746 0.000 0.211 65 G C 0.557 175.462 174.900 0.007 0.000 1.469 65 G CA 0.539 45.641 45.100 0.004 0.000 0.964 65 G HN 1.138 nan 8.290 nan 0.000 0.613 66 T N -0.242 114.321 114.554 0.015 0.000 2.916 66 T HA 0.564 4.466 4.350 -0.746 0.000 0.292 66 T C 1.864 176.585 174.700 0.035 0.000 1.064 66 T CA 0.814 62.929 62.100 0.024 0.000 1.011 66 T CB 1.642 70.529 68.868 0.033 0.000 1.152 66 T HN 1.465 nan 8.240 nan 0.000 0.510 67 V N 1.364 121.306 119.914 0.047 0.000 2.546 67 V HA -0.086 3.586 4.120 -0.746 0.000 0.254 67 V C 1.670 177.880 176.094 0.192 0.000 1.076 67 V CA 1.972 64.316 62.300 0.072 0.000 1.087 67 V CB -0.918 30.964 31.823 0.099 0.000 0.674 67 V HN 0.895 nan 8.190 nan 0.000 0.470 68 E N 0.221 120.522 120.200 0.169 0.000 2.371 68 E HA -0.044 3.859 4.350 -0.746 0.000 0.194 68 E C 1.383 178.078 176.600 0.159 0.000 1.012 68 E CA 0.719 57.233 56.400 0.189 0.000 0.860 68 E CB -0.110 29.651 29.700 0.102 0.000 0.811 68 E HN 0.648 nan 8.360 nan 0.000 0.502 69 D N 0.639 121.105 120.400 0.109 0.000 2.352 69 D HA 0.004 4.197 4.640 -0.746 0.000 0.232 69 D C 0.188 176.537 176.300 0.082 0.000 1.055 69 D CA 0.516 54.561 54.000 0.076 0.000 0.891 69 D CB 0.205 41.031 40.800 0.042 0.000 0.897 69 D HN 0.196 nan 8.370 nan 0.000 0.529 70 L N 0.573 121.876 121.223 0.135 0.000 2.334 70 L HA 0.419 4.311 4.340 -0.746 0.000 0.275 70 L C 0.308 177.348 176.870 0.282 0.000 1.036 70 L CA -0.829 54.078 54.840 0.112 0.000 0.807 70 L CB 1.247 43.251 42.059 -0.092 0.000 1.231 70 L HN -0.362 nan 8.230 nan 0.000 0.438 71 E N 0.631 120.948 120.200 0.196 0.000 2.191 71 E HA 0.208 4.110 4.350 -0.746 0.000 0.274 71 E C 0.364 177.123 176.600 0.264 0.000 0.948 71 E CA -0.631 55.895 56.400 0.210 0.000 0.802 71 E CB 1.907 31.666 29.700 0.099 0.000 1.137 71 E HN 0.433 nan 8.360 nan 0.000 0.397 72 L N 3.542 124.938 121.223 0.287 0.000 2.021 72 L HA -0.271 3.622 4.340 -0.746 0.000 0.215 72 L C 1.700 178.648 176.870 0.131 0.000 1.074 72 L CA 2.452 57.456 54.840 0.273 0.000 0.760 72 L CB -0.519 41.613 42.059 0.121 0.000 0.889 72 L HN 0.777 nan 8.230 nan 0.000 0.433 73 E N -1.683 118.562 120.200 0.075 0.000 2.219 73 E HA -0.264 3.639 4.350 -0.746 0.000 0.198 73 E C 1.578 178.194 176.600 0.025 0.000 0.998 73 E CA 1.640 58.062 56.400 0.037 0.000 0.818 73 E CB -0.663 29.051 29.700 0.025 0.000 0.741 73 E HN 0.581 nan 8.360 nan 0.000 0.477 74 D N 0.661 121.078 120.400 0.028 0.000 2.149 74 D HA -0.101 4.092 4.640 -0.746 0.000 0.201 74 D C 2.256 178.541 176.300 -0.026 0.000 0.972 74 D CA 1.876 55.875 54.000 -0.002 0.000 0.835 74 D CB 0.237 41.031 40.800 -0.010 0.000 0.966 74 D HN 0.378 nan 8.370 nan 0.000 0.476 75 V N -1.269 118.623 119.914 -0.037 0.000 2.575 75 V HA 0.102 3.775 4.120 -0.746 0.000 0.242 75 V C 1.044 177.116 176.094 -0.036 0.000 1.045 75 V CA 0.072 62.328 62.300 -0.073 0.000 1.065 75 V CB -0.141 31.573 31.823 -0.182 0.000 0.717 75 V HN -0.009 nan 8.190 nan 0.000 0.467 76 L N 2.820 124.041 121.223 -0.003 0.000 2.283 76 L HA 0.501 4.394 4.340 -0.746 0.000 0.287 76 L C -0.263 176.603 176.870 -0.007 0.000 1.073 76 L CA 0.486 55.325 54.840 -0.002 0.000 0.822 76 L CB 0.467 42.533 42.059 0.013 0.000 1.186 76 L HN 0.337 nan 8.230 nan 0.000 0.436 77 K N 3.615 124.007 120.400 -0.014 0.000 2.210 77 K HA 0.830 4.703 4.320 -0.746 0.000 0.236 77 K C -0.794 175.797 176.600 -0.015 0.000 1.016 77 K CA -0.644 55.634 56.287 -0.015 0.000 0.913 77 K CB 1.993 34.483 32.500 -0.017 0.000 1.141 77 K HN 0.642 nan 8.250 nan 0.000 0.462 78 A N -0.216 122.593 122.820 -0.018 0.000 2.486 78 A HA 0.725 4.598 4.320 -0.746 0.000 0.300 78 A C -0.199 177.372 177.584 -0.021 0.000 1.048 78 A CA -0.170 51.857 52.037 -0.016 0.000 0.696 78 A CB 1.820 20.807 19.000 -0.021 0.000 1.278 78 A HN 0.662 nan 8.150 nan 0.000 0.405 79 G N -0.452 108.345 108.800 -0.004 0.000 3.302 79 G HA2 0.464 3.976 3.960 -0.746 0.000 0.170 79 G HA3 0.464 3.976 3.960 -0.746 0.000 0.170 79 G C -0.449 174.471 174.900 0.033 0.000 1.119 79 G CA -0.554 44.547 45.100 0.001 0.000 0.826 79 G HN 0.987 nan 8.290 nan 0.000 0.646 80 Y N 1.570 121.848 120.300 -0.038 0.000 2.881 80 Y HA 0.245 4.383 4.550 -0.686 0.000 0.335 80 Y C 1.476 177.370 175.900 -0.010 0.000 1.263 80 Y CA 1.478 59.574 58.100 -0.007 0.000 1.572 80 Y CB 0.283 38.764 38.460 0.035 0.000 1.237 80 Y HN 1.240 nan 8.280 nan 0.000 0.568 81 G N 3.753 112.225 108.800 -0.546 0.000 2.233 81 G HA2 -0.187 3.325 3.960 -0.746 0.000 0.270 81 G HA3 -0.187 3.325 3.960 -0.746 0.000 0.270 81 G C 0.798 175.605 174.900 -0.154 0.000 1.011 81 G CA 0.631 45.495 45.100 -0.394 0.000 0.762 81 G HN 2.164 nan 8.290 nan 0.000 0.511 82 G N -2.326 106.413 108.800 -0.102 0.000 2.338 82 G HA2 0.021 3.533 3.960 -0.746 0.000 0.296 82 G HA3 0.021 3.533 3.960 -0.746 0.000 0.296 82 G C 0.257 175.145 174.900 -0.020 0.000 1.040 82 G CA 0.350 45.420 45.100 -0.051 0.000 1.004 82 G HN 1.584 nan 8.290 nan 0.000 0.509 83 V N 1.110 121.023 119.914 -0.003 0.000 2.385 83 V HA 0.250 3.922 4.120 -0.746 0.000 0.269 83 V C 0.913 177.016 176.094 0.014 0.000 1.043 83 V CA -0.459 61.856 62.300 0.024 0.000 0.906 83 V CB 1.214 33.069 31.823 0.052 0.000 0.995 83 V HN 0.417 nan 8.190 nan 0.000 0.467 84 K N 4.079 124.485 120.400 0.009 0.000 2.322 84 K HA 0.456 4.328 4.320 -0.746 0.000 0.283 84 K C -0.742 175.854 176.600 -0.007 0.000 1.042 84 K CA -0.243 56.040 56.287 -0.007 0.000 0.958 84 K CB 0.730 33.217 32.500 -0.022 0.000 0.984 84 K HN 0.600 nan 8.250 nan 0.000 0.473 85 C N 2.823 122.115 119.300 -0.012 0.000 2.431 85 C HA 0.529 4.541 4.460 -0.746 0.000 0.321 85 C C -0.480 174.499 174.990 -0.018 0.000 1.202 85 C CA -0.880 58.131 59.018 -0.012 0.000 1.398 85 C CB 0.940 28.677 27.740 -0.005 0.000 2.047 85 C HN 0.615 nan 8.230 nan 0.000 0.465 86 V N 1.073 120.975 119.914 -0.019 0.000 2.876 86 V HA 0.718 4.390 4.120 -0.746 0.000 0.312 86 V C -0.893 175.195 176.094 -0.009 0.000 1.085 86 V CA -0.640 61.649 62.300 -0.019 0.000 0.945 86 V CB 2.044 33.857 31.823 -0.016 0.000 1.017 86 V HN 0.767 nan 8.190 nan 0.000 0.428 87 E N 1.155 121.346 120.200 -0.015 0.000 2.158 87 E HA 0.496 4.398 4.350 -0.746 0.000 0.271 87 E C 0.820 177.416 176.600 -0.008 0.000 0.911 87 E CA 0.078 56.476 56.400 -0.004 0.000 0.767 87 E CB 2.159 31.854 29.700 -0.008 0.000 1.120 87 E HN 0.741 nan 8.360 nan 0.000 0.405 88 S N 3.344 119.055 115.700 0.019 0.000 2.368 88 S HA 0.132 4.155 4.470 -0.746 0.000 0.225 88 S C 0.701 175.305 174.600 0.007 0.000 1.030 88 S CA 1.303 59.518 58.200 0.025 0.000 0.999 88 S CB -0.573 62.666 63.200 0.066 0.000 0.844 88 S HN 1.029 nan 8.310 nan 0.000 0.459 89 G N -0.883 107.926 108.800 0.014 0.000 2.788 89 G HA2 0.249 3.762 3.960 -0.746 0.000 0.686 89 G HA3 0.249 3.762 3.960 -0.746 0.000 0.686 89 G C -0.070 174.842 174.900 0.019 0.000 1.147 89 G CA -0.516 44.588 45.100 0.006 0.000 0.755 89 G HN 0.790 nan 8.290 nan 0.000 0.634 90 G N 1.422 110.235 108.800 0.021 0.000 2.537 90 G HA2 0.789 4.301 3.960 -0.746 0.000 0.273 90 G HA3 0.789 4.301 3.960 -0.746 0.000 0.273 90 G C -1.558 173.351 174.900 0.014 0.000 1.189 90 G CA -0.504 44.616 45.100 0.032 0.000 0.881 90 G HN 0.760 nan 8.290 nan 0.000 0.535 91 P HA 0.125 nan 4.420 nan 0.000 0.271 91 P C -0.368 176.936 177.300 0.007 0.000 1.220 91 P CA -0.272 62.827 63.100 -0.003 0.000 0.768 91 P CB 1.312 33.004 31.700 -0.013 0.000 0.848 92 E N 6.400 126.600 120.200 0.000 0.000 2.463 92 E HA 0.053 3.956 4.350 -0.746 0.000 0.248 92 E C -1.719 174.884 176.600 0.006 0.000 1.106 92 E CA -2.159 54.243 56.400 0.002 0.000 0.946 92 E CB -0.712 28.987 29.700 -0.002 0.000 0.971 92 E HN 0.323 nan 8.360 nan 0.000 0.478 93 P HA -0.137 nan 4.420 nan 0.000 0.255 93 P C 0.773 178.079 177.300 0.011 0.000 1.141 93 P CA 1.452 64.560 63.100 0.013 0.000 0.767 93 P CB 0.315 32.023 31.700 0.013 0.000 0.726 94 G N 1.988 110.796 108.800 0.012 0.000 2.475 94 G HA2 -0.202 3.311 3.960 -0.746 0.000 0.209 94 G HA3 -0.202 3.311 3.960 -0.746 0.000 0.209 94 G C -0.046 174.858 174.900 0.007 0.000 1.127 94 G CA 0.058 45.164 45.100 0.010 0.000 0.681 94 G HN 0.799 nan 8.290 nan 0.000 0.517 95 V N -1.652 118.264 119.914 0.004 0.000 2.960 95 V HA 0.982 4.655 4.120 -0.746 0.000 0.315 95 V C 0.519 176.611 176.094 -0.004 0.000 1.087 95 V CA -0.166 62.135 62.300 -0.000 0.000 0.982 95 V CB 1.278 33.101 31.823 -0.001 0.000 1.039 95 V HN 2.456 nan 8.190 nan 0.000 0.437 96 G N 0.296 109.089 108.800 -0.011 0.000 3.338 96 G HA2 -0.032 3.480 3.960 -0.746 0.000 0.686 96 G HA3 -0.032 3.480 3.960 -0.746 0.000 0.686 96 G C -0.484 174.395 174.900 -0.035 0.000 1.053 96 G CA -0.323 44.764 45.100 -0.021 0.000 0.852 96 G HN 1.917 nan 8.290 nan 0.000 0.545 97 C N 3.427 122.694 119.300 -0.054 0.000 2.463 97 C HA 0.763 4.775 4.460 -0.746 0.000 0.380 97 C C 2.139 177.048 174.990 -0.135 0.000 1.264 97 C CA 0.591 59.552 59.018 -0.095 0.000 2.161 97 C CB 0.447 28.134 27.740 -0.089 0.000 2.515 97 C HN 2.025 nan 8.230 nan 0.000 0.565 98 A N 4.054 126.734 122.820 -0.233 0.000 1.933 98 A HA 0.085 3.958 4.320 -0.746 0.000 0.218 98 A C 2.109 179.516 177.584 -0.295 0.000 1.175 98 A CA 1.980 53.839 52.037 -0.296 0.000 0.628 98 A CB -1.011 17.636 19.000 -0.590 0.000 0.814 98 A HN 1.324 nan 8.150 nan 0.000 0.444 99 G N -1.172 107.419 108.800 -0.348 0.000 2.484 99 G HA2 -0.113 3.399 3.960 -0.746 0.000 0.218 99 G HA3 -0.113 3.399 3.960 -0.746 0.000 0.218 99 G C 1.653 176.479 174.900 -0.123 0.000 1.130 99 G CA 0.485 45.441 45.100 -0.241 0.000 0.784 99 G HN 0.515 nan 8.290 nan 0.000 0.543 100 R N 0.036 120.474 120.500 -0.103 0.000 2.236 100 R HA 0.021 3.913 4.340 -0.746 0.000 0.208 100 R C 2.746 179.026 176.300 -0.033 0.000 1.036 100 R CA 0.643 56.710 56.100 -0.055 0.000 1.001 100 R CB -0.129 30.143 30.300 -0.045 0.000 0.896 100 R HN 0.350 nan 8.270 nan 0.000 0.464 101 G N 0.195 108.971 108.800 -0.040 0.000 2.402 101 G HA2 -0.181 3.331 3.960 -0.746 0.000 0.216 101 G HA3 -0.181 3.331 3.960 -0.746 0.000 0.216 101 G C 1.381 176.287 174.900 0.010 0.000 1.162 101 G CA 0.298 45.389 45.100 -0.015 0.000 0.777 101 G HN 0.102 nan 8.290 nan 0.000 0.539 102 V N 2.249 122.166 119.914 0.005 0.000 2.358 102 V HA -0.181 3.491 4.120 -0.746 0.000 0.246 102 V C 2.844 178.971 176.094 0.054 0.000 1.047 102 V CA 1.840 64.167 62.300 0.045 0.000 1.035 102 V CB -0.446 31.392 31.823 0.026 0.000 0.658 102 V HN 0.606 nan 8.190 nan 0.000 0.452 103 I N -1.807 118.775 120.570 0.020 0.000 2.179 103 I HA -0.202 3.520 4.170 -0.746 0.000 0.242 103 I C 2.384 178.543 176.117 0.069 0.000 1.088 103 I CA 2.087 63.406 61.300 0.031 0.000 1.357 103 I CB -1.522 36.480 38.000 0.003 0.000 1.051 103 I HN 0.172 nan 8.210 nan 0.000 0.409 104 T N 1.435 116.025 114.554 0.059 0.000 2.653 104 T HA -0.229 3.674 4.350 -0.746 0.000 0.268 104 T C 2.078 176.857 174.700 0.131 0.000 1.035 104 T CA 2.228 64.376 62.100 0.081 0.000 1.154 104 T CB -0.442 68.452 68.868 0.043 0.000 0.862 104 T HN 0.628 nan 8.240 nan 0.000 0.441 105 A N 0.305 123.191 122.820 0.111 0.000 1.968 105 A HA 0.083 3.955 4.320 -0.746 0.000 0.217 105 A C 2.242 179.967 177.584 0.235 0.000 1.169 105 A CA 0.973 53.093 52.037 0.139 0.000 0.638 105 A CB -0.520 18.543 19.000 0.104 0.000 0.812 105 A HN 0.559 nan 8.150 nan 0.000 0.446 106 I N -0.496 120.220 120.570 0.244 0.000 2.400 106 I HA -0.188 3.534 4.170 -0.746 0.000 0.248 106 I C 2.189 178.495 176.117 0.316 0.000 1.109 106 I CA 1.014 62.518 61.300 0.340 0.000 1.425 106 I CB -0.555 37.605 38.000 0.268 0.000 1.094 106 I HN 0.393 nan 8.210 nan 0.000 0.425 107 N N 0.888 119.713 118.700 0.208 0.000 2.061 107 N HA -0.265 4.027 4.740 -0.746 0.000 0.193 107 N C 1.962 177.579 175.510 0.178 0.000 1.030 107 N CA 1.471 54.617 53.050 0.159 0.000 0.856 107 N CB -0.252 38.304 38.487 0.114 0.000 1.023 107 N HN 0.188 nan 8.380 nan 0.000 0.424 108 F N 1.864 121.863 119.950 0.081 0.000 2.126 108 F HA -0.128 3.951 4.527 -0.747 0.000 0.299 108 F C 1.870 177.707 175.800 0.062 0.000 1.096 108 F CA 1.274 59.308 58.000 0.057 0.000 1.255 108 F CB -0.136 38.887 39.000 0.039 0.000 0.997 108 F HN -0.027 nan 8.300 nan 0.000 0.479 109 L N -0.280 121.110 121.223 0.279 0.000 2.291 109 L HA -0.110 3.782 4.340 -0.746 0.000 0.214 109 L C 2.220 179.151 176.870 0.102 0.000 1.120 109 L CA 0.917 55.820 54.840 0.105 0.000 0.799 109 L CB -0.658 41.410 42.059 0.015 0.000 0.925 109 L HN 0.183 nan 8.230 nan 0.000 0.446 110 E N 0.455 120.829 120.200 0.289 0.000 2.046 110 E HA -0.206 3.696 4.350 -0.746 0.000 0.190 110 E C 1.957 178.602 176.600 0.075 0.000 0.982 110 E CA 1.129 57.707 56.400 0.297 0.000 0.800 110 E CB -0.039 29.773 29.700 0.188 0.000 0.756 110 E HN 0.534 nan 8.360 nan 0.000 0.449 111 E N 0.735 120.920 120.200 -0.026 0.000 2.204 111 E HA -0.176 3.726 4.350 -0.746 0.000 0.195 111 E C 1.182 177.677 176.600 -0.175 0.000 0.990 111 E CA 0.799 57.134 56.400 -0.108 0.000 0.821 111 E CB 0.056 29.658 29.700 -0.162 0.000 0.750 111 E HN 0.056 nan 8.360 nan 0.000 0.477 112 E N -0.408 119.641 120.200 -0.253 0.000 2.394 112 E HA 0.136 4.038 4.350 -0.746 0.000 0.191 112 E C 0.105 176.635 176.600 -0.116 0.000 1.044 112 E CA 0.143 56.408 56.400 -0.225 0.000 0.939 112 E CB 0.508 30.003 29.700 -0.342 0.000 1.089 112 E HN 0.277 nan 8.360 nan 0.000 0.456 113 G N 0.818 109.577 108.800 -0.067 0.000 2.412 113 G HA2 -0.311 3.201 3.960 -0.746 0.000 0.297 113 G HA3 -0.311 3.201 3.960 -0.746 0.000 0.297 113 G C 0.871 175.748 174.900 -0.038 0.000 0.965 113 G CA 0.439 45.528 45.100 -0.019 0.000 1.134 113 G HN 0.420 nan 8.290 nan 0.000 0.511 114 A N -0.932 121.832 122.820 -0.094 0.000 2.030 114 A HA 0.365 4.237 4.320 -0.746 0.000 0.215 114 A C 1.772 179.243 177.584 -0.189 0.000 1.164 114 A CA 1.506 53.441 52.037 -0.171 0.000 0.697 114 A CB -0.013 18.824 19.000 -0.272 0.000 0.827 114 A HN 0.637 nan 8.150 nan 0.000 0.457 115 Y N 0.849 121.152 120.300 0.005 0.000 2.263 115 Y HA -0.151 3.951 4.550 -0.747 0.000 0.292 115 Y C 2.518 178.416 175.900 -0.004 0.000 1.130 115 Y CA 1.435 59.540 58.100 0.008 0.000 1.179 115 Y CB 0.078 38.549 38.460 0.019 0.000 0.998 115 Y HN 0.603 nan 8.280 nan 0.000 0.532 116 E N 0.255 120.540 120.200 0.140 0.000 2.371 116 E HA -0.068 3.834 4.350 -0.746 0.000 0.194 116 E C 0.157 176.775 176.600 0.029 0.000 1.012 116 E CA 0.353 56.794 56.400 0.069 0.000 0.860 116 E CB -0.228 29.502 29.700 0.049 0.000 0.811 116 E HN 0.232 nan 8.360 nan 0.000 0.502 117 D N 1.999 122.406 120.400 0.011 0.000 2.443 117 D HA -0.057 4.136 4.640 -0.746 0.000 0.239 117 D C -0.557 175.741 176.300 -0.004 0.000 1.136 117 D CA -0.230 53.766 54.000 -0.007 0.000 0.879 117 D CB 0.848 41.632 40.800 -0.027 0.000 1.195 117 D HN -0.029 nan 8.370 nan 0.000 0.443 118 D N 2.134 122.529 120.400 -0.008 0.000 2.479 118 D HA 0.192 4.385 4.640 -0.746 0.000 0.257 118 D C -1.188 175.107 176.300 -0.009 0.000 1.230 118 D CA 0.330 54.324 54.000 -0.010 0.000 0.912 118 D CB 0.053 40.846 40.800 -0.012 0.000 1.130 118 D HN 0.204 nan 8.370 nan 0.000 0.515 119 L N 3.810 125.026 121.223 -0.012 0.000 2.505 119 L HA 0.344 4.237 4.340 -0.746 0.000 0.259 119 L C -0.229 176.607 176.870 -0.057 0.000 0.952 119 L CA -0.359 54.477 54.840 -0.008 0.000 0.840 119 L CB 2.277 44.346 42.059 0.016 0.000 1.358 119 L HN 0.415 nan 8.230 nan 0.000 0.409 120 D N 2.395 122.744 120.400 -0.085 0.000 2.379 120 D HA 0.190 4.383 4.640 -0.746 0.000 0.218 120 D C -0.486 175.432 176.300 -0.638 0.000 1.006 120 D CA 1.132 54.941 54.000 -0.318 0.000 0.893 120 D CB 0.848 41.493 40.800 -0.257 0.000 1.019 120 D HN 0.236 nan 8.370 nan 0.000 0.503 121 F N 0.843 120.843 119.950 0.083 0.000 2.569 121 F HA 0.291 4.378 4.527 -0.733 0.000 0.312 121 F C -0.386 175.457 175.800 0.072 0.000 1.109 121 F CA -1.243 56.808 58.000 0.085 0.000 0.919 121 F CB 2.311 41.452 39.000 0.235 0.000 1.211 121 F HN -0.366 nan 8.300 nan 0.000 0.446 122 V N 0.243 120.288 119.914 0.218 0.000 2.555 122 V HA 0.625 4.297 4.120 -0.746 0.000 0.302 122 V C -1.206 174.792 176.094 -0.161 0.000 1.038 122 V CA -0.992 61.343 62.300 0.057 0.000 0.887 122 V CB 1.915 33.771 31.823 0.054 0.000 0.991 122 V HN 0.600 nan 8.190 nan 0.000 0.434 123 F N 3.179 123.076 119.950 -0.088 0.000 2.659 123 F HA 0.580 4.686 4.527 -0.702 0.000 0.342 123 F C -0.669 175.066 175.800 -0.110 0.000 1.168 123 F CA -0.560 57.426 58.000 -0.023 0.000 1.003 123 F CB 1.622 40.623 39.000 0.003 0.000 1.267 123 F HN 0.477 nan 8.300 nan 0.000 0.463 124 Y N 1.703 122.147 120.300 0.239 0.000 2.404 124 Y HA 0.236 4.340 4.550 -0.743 0.000 0.344 124 Y C 0.255 176.223 175.900 0.113 0.000 0.995 124 Y CA -0.679 57.512 58.100 0.151 0.000 1.201 124 Y CB 0.523 39.053 38.460 0.117 0.000 1.151 124 Y HN 0.397 nan 8.280 nan 0.000 0.517 125 D N 3.651 124.153 120.400 0.169 0.000 2.380 125 D HA 0.399 4.591 4.640 -0.746 0.000 0.230 125 D C -1.231 175.058 176.300 -0.019 0.000 1.154 125 D CA 0.003 54.042 54.000 0.065 0.000 0.859 125 D CB 0.609 41.431 40.800 0.037 0.000 1.045 125 D HN 0.226 nan 8.370 nan 0.000 0.495 126 V N 4.231 124.035 119.914 -0.184 0.000 2.656 126 V HA 0.306 3.978 4.120 -0.746 0.000 0.307 126 V C -0.212 175.615 176.094 -0.445 0.000 1.051 126 V CA -1.144 60.930 62.300 -0.377 0.000 0.893 126 V CB 1.800 33.103 31.823 -0.867 0.000 0.999 126 V HN 0.435 nan 8.190 nan 0.000 0.426 127 L N 3.787 124.794 121.223 -0.361 0.000 2.410 127 L HA 0.643 4.535 4.340 -0.746 0.000 0.273 127 L C 0.858 177.458 176.870 -0.451 0.000 1.144 127 L CA 0.832 55.417 54.840 -0.426 0.000 0.863 127 L CB 0.901 42.601 42.059 -0.598 0.000 1.140 127 L HN 0.800 nan 8.230 nan 0.000 0.463 128 G N 3.474 112.153 108.800 -0.202 0.000 4.928 128 G HA2 0.269 3.781 3.960 -0.746 0.000 0.321 128 G HA3 0.269 3.781 3.960 -0.746 0.000 0.321 128 G C 0.264 175.130 174.900 -0.058 0.000 1.455 128 G CA -0.205 44.910 45.100 0.025 0.000 1.081 128 G HN 0.702 nan 8.290 nan 0.000 0.569 129 E N 0.293 120.386 120.200 -0.177 0.000 2.033 129 E HA 0.167 4.069 4.350 -0.746 0.000 0.194 129 E C 1.013 177.595 176.600 -0.029 0.000 0.960 129 E CA 0.526 56.869 56.400 -0.095 0.000 0.842 129 E CB 0.141 29.755 29.700 -0.144 0.000 0.816 129 E HN 0.156 nan 8.360 nan 0.000 0.468 130 V N 1.326 121.232 119.914 -0.013 0.000 2.617 130 V HA 0.297 3.970 4.120 -0.746 0.000 0.298 130 V C -0.322 175.839 176.094 0.112 0.000 1.048 130 V CA -0.790 61.549 62.300 0.065 0.000 0.964 130 V CB 1.753 33.644 31.823 0.114 0.000 1.004 130 V HN 0.096 nan 8.190 nan 0.000 0.466 131 V N 3.867 123.840 119.914 0.099 0.000 2.259 131 V HA 0.228 3.900 4.120 -0.746 0.000 0.267 131 V C 0.359 176.539 176.094 0.145 0.000 1.051 131 V CA -0.473 61.916 62.300 0.147 0.000 0.830 131 V CB 0.367 32.232 31.823 0.069 0.000 1.080 131 V HN 1.131 nan 8.190 nan 0.000 0.467 132 C N 2.114 121.543 119.300 0.216 0.000 2.352 132 C HA 0.789 4.801 4.460 -0.746 0.000 0.387 132 C C 2.140 177.204 174.990 0.124 0.000 1.294 132 C CA 0.189 59.298 59.018 0.152 0.000 2.137 132 C CB 0.826 28.662 27.740 0.160 0.000 2.146 132 C HN 0.773 nan 8.230 nan 0.000 0.559 133 G N 0.432 109.276 108.800 0.074 0.000 2.442 133 G HA2 0.066 3.578 3.960 -0.746 0.000 0.219 133 G HA3 0.066 3.578 3.960 -0.746 0.000 0.219 133 G C 1.474 176.376 174.900 0.003 0.000 1.141 133 G CA 1.177 46.311 45.100 0.058 0.000 0.763 133 G HN 1.285 nan 8.290 nan 0.000 0.554 134 G N 0.374 109.129 108.800 -0.076 0.000 2.421 134 G HA2 -0.138 3.374 3.960 -0.746 0.000 0.216 134 G HA3 -0.138 3.374 3.960 -0.746 0.000 0.216 134 G C 1.552 176.245 174.900 -0.346 0.000 1.171 134 G CA 0.635 45.573 45.100 -0.269 0.000 0.775 134 G HN 0.423 nan 8.290 nan 0.000 0.543 135 F N 1.148 121.138 119.950 0.066 0.000 2.615 135 F HA 0.298 4.377 4.527 -0.746 0.000 0.297 135 F C 2.758 178.661 175.800 0.171 0.000 1.124 135 F CA 0.304 58.365 58.000 0.101 0.000 1.451 135 F CB 0.345 39.414 39.000 0.114 0.000 1.103 135 F HN 0.218 nan 8.300 nan 0.000 0.569 136 A N -0.378 122.588 122.820 0.244 0.000 2.206 136 A HA -0.104 3.768 4.320 -0.746 0.000 0.211 136 A C 1.985 179.584 177.584 0.025 0.000 1.158 136 A CA 0.549 52.681 52.037 0.159 0.000 0.761 136 A CB -0.561 18.538 19.000 0.164 0.000 0.801 136 A HN 0.304 nan 8.150 nan 0.000 0.473 137 M N 0.734 120.331 119.600 -0.006 0.000 2.106 137 M HA -0.097 3.935 4.480 -0.746 0.000 0.259 137 M C -1.029 175.192 176.300 -0.131 0.000 1.068 137 M CA 1.912 57.161 55.300 -0.085 0.000 1.100 137 M CB -1.089 31.464 32.600 -0.079 0.000 1.351 137 M HN 0.157 nan 8.290 nan 0.000 0.404 138 P HA -0.071 nan 4.420 nan 0.000 0.220 138 P C 1.460 178.627 177.300 -0.223 0.000 1.148 138 P CA 1.330 64.293 63.100 -0.229 0.000 0.803 138 P CB -0.149 31.384 31.700 -0.278 0.000 0.782 139 I N -1.163 119.301 120.570 -0.175 0.000 2.277 139 I HA -0.120 3.602 4.170 -0.746 0.000 0.243 139 I C 2.684 178.508 176.117 -0.488 0.000 1.094 139 I CA 0.959 62.116 61.300 -0.238 0.000 1.393 139 I CB -0.293 37.622 38.000 -0.142 0.000 1.078 139 I HN -0.180 nan 8.210 nan 0.000 0.417 140 R N 1.090 121.157 120.500 -0.722 0.000 2.075 140 R HA -0.169 3.723 4.340 -0.746 0.000 0.232 140 R C 1.599 177.595 176.300 -0.506 0.000 1.126 140 R CA 1.427 56.876 56.100 -1.086 0.000 0.963 140 R CB 0.054 29.844 30.300 -0.850 0.000 0.858 140 R HN 0.089 nan 8.270 nan 0.000 0.435 141 E N 0.590 120.596 120.200 -0.323 0.000 2.463 141 E HA -0.034 3.868 4.350 -0.746 0.000 0.191 141 E C -0.252 176.231 176.600 -0.195 0.000 1.083 141 E CA 0.068 56.339 56.400 -0.214 0.000 0.872 141 E CB -0.319 29.284 29.700 -0.162 0.000 0.966 141 E HN 0.282 nan 8.360 nan 0.000 0.491 142 N N 0.065 118.634 118.700 -0.218 0.000 2.710 142 N HA -0.244 4.048 4.740 -0.746 0.000 0.249 142 N C 0.257 175.669 175.510 -0.162 0.000 1.059 142 N CA 0.676 53.625 53.050 -0.169 0.000 0.720 142 N CB -0.548 37.864 38.487 -0.125 0.000 0.983 142 N HN -0.016 nan 8.380 nan 0.000 0.544 143 K N -0.627 119.645 120.400 -0.214 0.000 2.356 143 K HA 0.402 4.274 4.320 -0.746 0.000 0.195 143 K C 0.203 176.676 176.600 -0.212 0.000 1.037 143 K CA 1.007 57.159 56.287 -0.224 0.000 1.014 143 K CB 0.549 32.880 32.500 -0.282 0.000 0.815 143 K HN 0.422 nan 8.250 nan 0.000 0.507 144 A N 0.280 122.956 122.820 -0.239 0.000 2.318 144 A HA 0.413 4.286 4.320 -0.746 0.000 0.317 144 A C 0.067 177.607 177.584 -0.074 0.000 1.159 144 A CA -0.488 51.480 52.037 -0.114 0.000 0.799 144 A CB 1.232 20.167 19.000 -0.109 0.000 1.194 144 A HN 0.022 nan 8.150 nan 0.000 0.479 145 Q N 0.857 120.640 119.800 -0.030 0.000 2.287 145 Q HA 0.122 4.014 4.340 -0.746 0.000 0.201 145 Q C -0.266 175.697 176.000 -0.062 0.000 0.946 145 Q CA 1.285 57.065 55.803 -0.039 0.000 0.868 145 Q CB 0.373 29.104 28.738 -0.012 0.000 0.967 145 Q HN 0.853 nan 8.270 nan 0.000 0.516 146 E N 0.276 120.441 120.200 -0.059 0.000 2.129 146 E HA 0.340 4.242 4.350 -0.746 0.000 0.268 146 E C -1.122 175.308 176.600 -0.285 0.000 0.900 146 E CA -0.422 55.869 56.400 -0.181 0.000 0.755 146 E CB 1.543 31.208 29.700 -0.059 0.000 1.117 146 E HN 0.029 nan 8.360 nan 0.000 0.410 147 I N 3.405 123.732 120.570 -0.405 0.000 2.321 147 I HA 0.195 3.918 4.170 -0.746 0.000 0.291 147 I C -1.034 174.815 176.117 -0.447 0.000 0.998 147 I CA -0.531 60.610 61.300 -0.264 0.000 1.227 147 I CB 0.300 38.170 38.000 -0.216 0.000 1.368 147 I HN 0.397 nan 8.210 nan 0.000 0.466 148 Y N 6.380 126.774 120.300 0.157 0.000 2.328 148 Y HA 0.540 4.649 4.550 -0.736 0.000 0.336 148 Y C 0.038 176.026 175.900 0.147 0.000 0.960 148 Y CA -0.756 57.425 58.100 0.134 0.000 1.134 148 Y CB 1.200 39.751 38.460 0.151 0.000 1.166 148 Y HN 0.328 nan 8.280 nan 0.000 0.464 149 I N 4.722 125.421 120.570 0.215 0.000 2.301 149 I HA 0.211 3.933 4.170 -0.746 0.000 0.292 149 I C -0.416 175.783 176.117 0.137 0.000 1.046 149 I CA -0.685 60.713 61.300 0.163 0.000 1.282 149 I CB 0.457 38.507 38.000 0.085 0.000 1.409 149 I HN 0.278 nan 8.210 nan 0.000 0.484 150 V N 6.495 126.482 119.914 0.122 0.000 2.614 150 V HA 0.262 3.935 4.120 -0.746 0.000 0.291 150 V C 0.415 176.533 176.094 0.039 0.000 1.049 150 V CA -0.230 62.109 62.300 0.065 0.000 1.038 150 V CB 0.728 32.577 31.823 0.043 0.000 0.980 150 V HN 1.049 nan 8.190 nan 0.000 0.481 151 C N 2.349 121.657 119.300 0.012 0.000 3.293 151 C HA 0.987 5.000 4.460 -0.746 0.000 0.362 151 C C -0.206 174.771 174.990 -0.022 0.000 1.539 151 C CA -0.194 58.827 59.018 0.004 0.000 1.201 151 C CB 1.364 29.113 27.740 0.015 0.000 1.770 151 C HN 1.000 nan 8.230 nan 0.000 0.440 152 S N -0.915 114.777 115.700 -0.013 0.000 2.671 152 S HA 0.745 4.767 4.470 -0.746 0.000 0.277 152 S C -0.250 174.351 174.600 0.001 0.000 1.165 152 S CA 0.175 58.363 58.200 -0.020 0.000 0.822 152 S CB 0.933 64.118 63.200 -0.024 0.000 1.150 152 S HN 2.321 nan 8.310 nan 0.000 0.479 153 G N 0.514 109.323 108.800 0.014 0.000 3.064 153 G HA2 0.480 3.993 3.960 -0.746 0.000 0.286 153 G HA3 0.480 3.993 3.960 -0.746 0.000 0.286 153 G C -0.288 174.626 174.900 0.023 0.000 0.834 153 G CA -0.087 45.022 45.100 0.016 0.000 1.856 153 G HN 0.644 nan 8.290 nan 0.000 0.559 154 E N 2.780 122.992 120.200 0.020 0.000 2.354 154 E HA 0.132 4.034 4.350 -0.746 0.000 0.283 154 E C 0.864 177.483 176.600 0.031 0.000 0.938 154 E CA -0.796 55.618 56.400 0.024 0.000 0.777 154 E CB 1.515 31.227 29.700 0.020 0.000 1.222 154 E HN 0.117 nan 8.360 nan 0.000 0.423 155 M N 4.571 124.190 119.600 0.030 0.000 2.352 155 M HA -0.230 3.802 4.480 -0.746 0.000 0.260 155 M C 1.328 177.669 176.300 0.069 0.000 1.068 155 M CA 2.305 57.627 55.300 0.037 0.000 1.082 155 M CB -0.651 31.956 32.600 0.012 0.000 1.262 155 M HN 0.703 nan 8.290 nan 0.000 0.444 156 M N 0.118 119.754 119.600 0.059 0.000 2.106 156 M HA -0.110 3.922 4.480 -0.746 0.000 0.259 156 M C 2.350 178.723 176.300 0.122 0.000 1.068 156 M CA 2.074 57.437 55.300 0.104 0.000 1.100 156 M CB -2.299 30.339 32.600 0.064 0.000 1.351 156 M HN 0.559 nan 8.290 nan 0.000 0.404 157 A N -0.623 122.239 122.820 0.070 0.000 2.015 157 A HA -0.115 3.757 4.320 -0.746 0.000 0.219 157 A C 2.236 179.852 177.584 0.053 0.000 1.163 157 A CA 1.339 53.406 52.037 0.051 0.000 0.646 157 A CB -0.483 18.533 19.000 0.026 0.000 0.806 157 A HN 0.506 nan 8.150 nan 0.000 0.448 158 M N -2.602 117.039 119.600 0.069 0.000 2.160 158 M HA -0.025 4.007 4.480 -0.746 0.000 0.264 158 M C 2.246 178.601 176.300 0.091 0.000 1.073 158 M CA 1.648 56.986 55.300 0.064 0.000 1.142 158 M CB -0.543 32.092 32.600 0.058 0.000 1.358 158 M HN 0.574 nan 8.290 nan 0.000 0.422 159 Y N 1.378 121.680 120.300 0.003 0.000 2.151 159 Y HA -0.314 3.788 4.550 -0.747 0.000 0.284 159 Y C 2.376 178.280 175.900 0.008 0.000 1.166 159 Y CA 1.762 59.865 58.100 0.005 0.000 1.163 159 Y CB -0.180 38.284 38.460 0.006 0.000 0.974 159 Y HN 0.196 nan 8.280 nan 0.000 0.511 160 A N 0.654 123.462 122.820 -0.020 0.000 1.877 160 A HA -0.181 3.691 4.320 -0.746 0.000 0.216 160 A C 2.400 179.928 177.584 -0.092 0.000 1.186 160 A CA 1.987 53.975 52.037 -0.082 0.000 0.620 160 A CB -1.558 17.455 19.000 0.021 0.000 0.822 160 A HN 0.649 nan 8.150 nan 0.000 0.443 161 A N -0.215 122.582 122.820 -0.038 0.000 1.933 161 A HA -0.206 3.666 4.320 -0.746 0.000 0.218 161 A C 2.051 179.593 177.584 -0.069 0.000 1.175 161 A CA 1.668 53.687 52.037 -0.029 0.000 0.628 161 A CB -0.733 18.267 19.000 -0.000 0.000 0.814 161 A HN 0.687 nan 8.150 nan 0.000 0.444 162 N N -0.170 118.470 118.700 -0.100 0.000 2.142 162 N HA -0.136 4.157 4.740 -0.746 0.000 0.186 162 N C 1.605 177.021 175.510 -0.156 0.000 1.023 162 N CA 1.300 54.284 53.050 -0.111 0.000 0.852 162 N CB -0.249 38.181 38.487 -0.096 0.000 0.998 162 N HN 0.631 nan 8.380 nan 0.000 0.424 163 N N 0.811 119.361 118.700 -0.251 0.000 2.120 163 N HA -0.099 4.194 4.740 -0.746 0.000 0.188 163 N C 1.989 177.411 175.510 -0.147 0.000 1.024 163 N CA 0.860 53.766 53.050 -0.240 0.000 0.852 163 N CB -0.048 38.224 38.487 -0.360 0.000 1.003 163 N HN 0.249 nan 8.380 nan 0.000 0.424 164 I N 1.155 121.648 120.570 -0.129 0.000 2.151 164 I HA -0.305 3.417 4.170 -0.746 0.000 0.243 164 I C 2.333 178.349 176.117 -0.170 0.000 1.080 164 I CA 1.065 62.277 61.300 -0.147 0.000 1.339 164 I CB -0.325 37.600 38.000 -0.124 0.000 1.039 164 I HN 0.064 nan 8.210 nan 0.000 0.409 165 S N 0.536 116.158 115.700 -0.130 0.000 2.359 165 S HA -0.196 3.826 4.470 -0.746 0.000 0.224 165 S C 1.906 176.448 174.600 -0.097 0.000 1.035 165 S CA 1.358 59.493 58.200 -0.108 0.000 1.018 165 S CB -0.230 62.921 63.200 -0.081 0.000 0.876 165 S HN 0.403 nan 8.310 nan 0.000 0.448 166 K N 0.724 121.068 120.400 -0.094 0.000 2.152 166 K HA -0.063 3.809 4.320 -0.746 0.000 0.206 166 K C 2.306 178.855 176.600 -0.084 0.000 1.048 166 K CA 1.081 57.318 56.287 -0.083 0.000 0.933 166 K CB -0.474 31.977 32.500 -0.082 0.000 0.721 166 K HN 0.437 nan 8.250 nan 0.000 0.447 167 G N 1.928 110.682 108.800 -0.077 0.000 2.402 167 G HA2 -0.202 3.311 3.960 -0.746 0.000 0.216 167 G HA3 -0.202 3.311 3.960 -0.746 0.000 0.216 167 G C 1.451 176.346 174.900 -0.009 0.000 1.162 167 G CA 0.465 45.542 45.100 -0.037 0.000 0.777 167 G HN 0.046 nan 8.290 nan 0.000 0.539 168 I N 1.091 121.622 120.570 -0.065 0.000 2.151 168 I HA -0.152 3.570 4.170 -0.746 0.000 0.243 168 I C 2.951 179.050 176.117 -0.030 0.000 1.080 168 I CA 0.812 62.080 61.300 -0.054 0.000 1.339 168 I CB -1.447 36.494 38.000 -0.098 0.000 1.039 168 I HN 0.035 nan 8.210 nan 0.000 0.409 169 V N 0.961 120.838 119.914 -0.063 0.000 2.343 169 V HA -0.288 3.385 4.120 -0.746 0.000 0.247 169 V C 2.644 178.670 176.094 -0.115 0.000 1.051 169 V CA 1.941 64.197 62.300 -0.074 0.000 1.036 169 V CB -0.703 31.076 31.823 -0.073 0.000 0.654 169 V HN 0.319 nan 8.190 nan 0.000 0.451 170 K N -0.056 120.234 120.400 -0.184 0.000 2.074 170 K HA -0.173 3.699 4.320 -0.746 0.000 0.209 170 K C 0.910 177.226 176.600 -0.473 0.000 1.048 170 K CA 1.690 57.748 56.287 -0.381 0.000 0.926 170 K CB -0.292 31.864 32.500 -0.573 0.000 0.713 170 K HN 0.569 nan 8.250 nan 0.000 0.444 171 Y N -0.417 119.851 120.300 -0.054 0.000 2.883 171 Y HA 0.390 4.493 4.550 -0.746 0.000 0.385 171 Y C 0.958 176.826 175.900 -0.054 0.000 1.067 171 Y CA -0.223 57.846 58.100 -0.052 0.000 1.682 171 Y CB -0.029 38.396 38.460 -0.059 0.000 1.606 171 Y HN 0.074 nan 8.280 nan 0.000 0.508 172 A N 0.586 123.413 122.820 0.012 0.000 1.855 172 A HA -0.115 3.757 4.320 -0.746 0.000 0.213 172 A C 1.970 179.558 177.584 0.007 0.000 1.195 172 A CA 1.167 53.204 52.037 -0.001 0.000 0.610 172 A CB -0.200 18.783 19.000 -0.027 0.000 0.837 172 A HN 0.497 nan 8.150 nan 0.000 0.444 173 N N 0.791 119.490 118.700 -0.001 0.000 2.550 173 N HA -0.089 4.203 4.740 -0.746 0.000 0.186 173 N C 1.584 177.105 175.510 0.019 0.000 1.110 173 N CA 1.342 54.392 53.050 0.001 0.000 0.912 173 N CB -0.039 38.439 38.487 -0.014 0.000 0.968 173 N HN 0.641 nan 8.380 nan 0.000 0.448 174 S N -0.942 114.788 115.700 0.051 0.000 2.483 174 S HA 0.348 4.370 4.470 -0.746 0.000 0.221 174 S C 1.050 175.669 174.600 0.033 0.000 1.030 174 S CA 0.295 58.533 58.200 0.065 0.000 0.925 174 S CB 0.830 64.124 63.200 0.156 0.000 0.795 174 S HN 0.332 nan 8.310 nan 0.000 0.511 175 G N 0.931 109.747 108.800 0.026 0.000 2.428 175 G HA2 0.383 3.895 3.960 -0.746 0.000 0.305 175 G HA3 0.383 3.895 3.960 -0.746 0.000 0.305 175 G C -0.440 174.457 174.900 -0.004 0.000 1.260 175 G CA -0.095 45.005 45.100 0.001 0.000 0.853 175 G HN 0.477 nan 8.290 nan 0.000 0.480 176 S N -0.307 115.383 115.700 -0.017 0.000 2.942 176 S HA 0.292 4.315 4.470 -0.746 0.000 0.244 176 S C 0.400 174.982 174.600 -0.031 0.000 1.011 176 S CA -0.079 58.108 58.200 -0.021 0.000 1.102 176 S CB -0.518 62.669 63.200 -0.021 0.000 0.812 176 S HN 0.957 nan 8.310 nan 0.000 0.486 177 V N 2.263 122.159 119.914 -0.030 0.000 2.385 177 V HA 0.564 4.236 4.120 -0.746 0.000 0.269 177 V C 0.165 176.227 176.094 -0.053 0.000 1.043 177 V CA -0.611 61.660 62.300 -0.048 0.000 0.906 177 V CB 0.010 31.811 31.823 -0.037 0.000 0.995 177 V HN 0.390 nan 8.190 nan 0.000 0.467 178 R N 3.515 123.967 120.500 -0.080 0.000 2.673 178 R HA 0.495 4.388 4.340 -0.746 0.000 0.281 178 R C -1.196 175.013 176.300 -0.152 0.000 0.991 178 R CA -1.098 54.947 56.100 -0.092 0.000 0.896 178 R CB 2.438 32.698 30.300 -0.067 0.000 1.201 178 R HN 0.628 nan 8.270 nan 0.000 0.457 179 L N 2.083 123.222 121.223 -0.140 0.000 2.407 179 L HA 0.319 4.211 4.340 -0.746 0.000 0.282 179 L C 1.079 177.843 176.870 -0.177 0.000 1.110 179 L CA 0.640 55.376 54.840 -0.173 0.000 0.863 179 L CB 0.770 42.763 42.059 -0.109 0.000 1.207 179 L HN 0.891 nan 8.230 nan 0.000 0.454 180 G N 3.190 111.767 108.800 -0.373 0.000 2.511 180 G HA2 0.441 3.953 3.960 -0.746 0.000 0.217 180 G HA3 0.441 3.953 3.960 -0.746 0.000 0.217 180 G C 0.594 175.541 174.900 0.077 0.000 1.133 180 G CA 0.556 45.494 45.100 -0.270 0.000 0.792 180 G HN 1.182 nan 8.290 nan 0.000 0.539 181 G N -1.303 107.546 108.800 0.082 0.000 2.352 181 G HA2 0.305 3.817 3.960 -0.746 0.000 0.302 181 G HA3 0.305 3.817 3.960 -0.746 0.000 0.302 181 G C -1.505 173.529 174.900 0.223 0.000 1.370 181 G CA -1.049 44.174 45.100 0.205 0.000 0.918 181 G HN 0.364 nan 8.290 nan 0.000 0.610 182 L N 0.208 121.528 121.223 0.162 0.000 2.329 182 L HA 0.672 4.565 4.340 -0.746 0.000 0.279 182 L C -0.133 176.813 176.870 0.125 0.000 1.014 182 L CA -0.884 54.032 54.840 0.128 0.000 0.814 182 L CB 1.807 43.911 42.059 0.074 0.000 1.257 182 L HN 0.402 nan 8.230 nan 0.000 0.424 183 I N 2.209 122.842 120.570 0.106 0.000 2.378 183 I HA 0.255 3.978 4.170 -0.746 0.000 0.291 183 I C -0.208 175.910 176.117 0.001 0.000 0.992 183 I CA -0.399 60.942 61.300 0.067 0.000 1.154 183 I CB 2.072 40.104 38.000 0.054 0.000 1.315 183 I HN 0.603 nan 8.210 nan 0.000 0.448 184 C N 6.645 125.911 119.300 -0.055 0.000 2.307 184 C HA 0.414 4.426 4.460 -0.746 0.000 0.340 184 C C -0.057 174.704 174.990 -0.381 0.000 1.275 184 C CA -0.523 58.391 59.018 -0.172 0.000 1.811 184 C CB -0.345 27.331 27.740 -0.106 0.000 2.372 184 C HN 0.661 nan 8.230 nan 0.000 0.531 185 N N 3.659 122.194 118.700 -0.275 0.000 2.439 185 N HA 0.217 4.509 4.740 -0.746 0.000 0.249 185 N C -0.236 175.096 175.510 -0.297 0.000 1.003 185 N CA 0.267 53.147 53.050 -0.284 0.000 0.942 185 N CB 1.706 40.111 38.487 -0.135 0.000 1.115 185 N HN 0.773 nan 8.380 nan 0.000 0.505 186 S N 1.489 116.926 115.700 -0.440 0.000 2.558 186 S HA 0.060 4.082 4.470 -0.746 0.000 0.288 186 S C 0.983 175.543 174.600 -0.067 0.000 1.318 186 S CA -0.155 57.911 58.200 -0.224 0.000 1.056 186 S CB 0.339 63.469 63.200 -0.116 0.000 0.853 186 S HN 0.673 nan 8.310 nan 0.000 0.505 187 R N 2.254 122.758 120.500 0.006 0.000 2.642 187 R HA 0.294 4.187 4.340 -0.746 0.000 0.435 187 R C -0.195 176.130 176.300 0.041 0.000 1.046 187 R CA -0.204 55.905 56.100 0.015 0.000 1.103 187 R CB -1.269 29.036 30.300 0.008 0.000 1.425 187 R HN 0.774 nan 8.270 nan 0.000 0.586 188 N N 0.701 119.444 118.700 0.071 0.000 2.708 188 N HA -0.185 4.107 4.740 -0.746 0.000 0.251 188 N C -1.039 174.509 175.510 0.063 0.000 1.017 188 N CA 1.368 54.463 53.050 0.076 0.000 0.742 188 N CB -0.598 37.920 38.487 0.052 0.000 0.943 188 N HN 0.349 nan 8.380 nan 0.000 0.539 189 T N -0.734 113.867 114.554 0.077 0.000 2.829 189 T HA 0.125 4.027 4.350 -0.746 0.000 0.282 189 T C 0.991 175.738 174.700 0.079 0.000 0.990 189 T CA -0.692 61.449 62.100 0.069 0.000 1.028 189 T CB 1.454 70.361 68.868 0.065 0.000 0.951 189 T HN 0.083 nan 8.240 nan 0.000 0.460 190 D N 2.064 122.503 120.400 0.064 0.000 2.421 190 D HA -0.165 4.027 4.640 -0.746 0.000 0.195 190 D C 1.792 178.133 176.300 0.069 0.000 1.022 190 D CA 1.713 55.748 54.000 0.059 0.000 0.871 190 D CB 0.214 41.049 40.800 0.057 0.000 1.026 190 D HN 0.301 nan 8.370 nan 0.000 0.462 191 R N 0.471 121.038 120.500 0.112 0.000 2.334 191 R HA 0.049 3.941 4.340 -0.746 0.000 0.220 191 R C 1.648 178.017 176.300 0.116 0.000 0.917 191 R CA 0.176 56.379 56.100 0.171 0.000 1.073 191 R CB -0.328 30.176 30.300 0.341 0.000 1.056 191 R HN 0.565 nan 8.270 nan 0.000 0.506 192 E N 2.009 122.264 120.200 0.091 0.000 2.160 192 E HA -0.228 3.674 4.350 -0.746 0.000 0.195 192 E C 0.544 177.213 176.600 0.115 0.000 0.991 192 E CA 1.898 58.354 56.400 0.093 0.000 0.810 192 E CB 0.046 29.840 29.700 0.157 0.000 0.742 192 E HN 0.270 nan 8.360 nan 0.000 0.466 193 D N 1.744 122.183 120.400 0.065 0.000 2.092 193 D HA -0.295 3.897 4.640 -0.746 0.000 0.193 193 D C 1.872 178.149 176.300 -0.039 0.000 0.994 193 D CA 2.018 55.990 54.000 -0.046 0.000 0.828 193 D CB -0.840 39.660 40.800 -0.500 0.000 0.963 193 D HN 0.728 nan 8.370 nan 0.000 0.450 194 E N 0.182 120.348 120.200 -0.057 0.000 2.285 194 E HA -0.068 3.834 4.350 -0.746 0.000 0.194 194 E C 2.142 178.564 176.600 -0.297 0.000 0.997 194 E CA 0.144 56.517 56.400 -0.044 0.000 0.845 194 E CB -0.341 29.446 29.700 0.145 0.000 0.782 194 E HN 0.237 nan 8.360 nan 0.000 0.491 195 L N 1.478 122.384 121.223 -0.528 0.000 2.056 195 L HA -0.099 3.793 4.340 -0.746 0.000 0.207 195 L C 2.098 178.718 176.870 -0.418 0.000 1.078 195 L CA 1.413 55.699 54.840 -0.923 0.000 0.749 195 L CB -0.272 41.405 42.059 -0.638 0.000 0.901 195 L HN 0.106 nan 8.230 nan 0.000 0.433 196 I N -0.286 120.171 120.570 -0.188 0.000 2.546 196 I HA -0.185 3.537 4.170 -0.746 0.000 0.255 196 I C 2.434 178.517 176.117 -0.056 0.000 1.163 196 I CA 1.097 62.352 61.300 -0.075 0.000 1.457 196 I CB -0.872 37.140 38.000 0.021 0.000 1.092 196 I HN 0.301 nan 8.210 nan 0.000 0.434 197 I N 0.632 121.163 120.570 -0.065 0.000 2.617 197 I HA -0.119 3.603 4.170 -0.746 0.000 0.256 197 I C 2.702 178.796 176.117 -0.039 0.000 1.167 197 I CA 0.787 62.070 61.300 -0.028 0.000 1.469 197 I CB -0.465 37.530 38.000 -0.008 0.000 1.098 197 I HN 0.047 nan 8.210 nan 0.000 0.436 198 A N 1.433 124.192 122.820 -0.103 0.000 1.877 198 A HA -0.214 3.658 4.320 -0.746 0.000 0.216 198 A C 2.281 179.839 177.584 -0.043 0.000 1.186 198 A CA 1.581 53.581 52.037 -0.061 0.000 0.620 198 A CB -0.787 18.124 19.000 -0.147 0.000 0.822 198 A HN 0.371 nan 8.150 nan 0.000 0.443 199 L N -0.179 120.995 121.223 -0.080 0.000 2.017 199 L HA -0.051 3.841 4.340 -0.746 0.000 0.208 199 L C 2.673 179.535 176.870 -0.015 0.000 1.073 199 L CA 2.267 57.082 54.840 -0.040 0.000 0.745 199 L CB -0.931 41.099 42.059 -0.047 0.000 0.894 199 L HN 0.352 nan 8.230 nan 0.000 0.432 200 A N 0.240 123.054 122.820 -0.011 0.000 1.883 200 A HA -0.287 3.585 4.320 -0.746 0.000 0.217 200 A C 2.199 179.791 177.584 0.013 0.000 1.186 200 A CA 2.089 54.131 52.037 0.009 0.000 0.624 200 A CB -1.093 17.920 19.000 0.022 0.000 0.822 200 A HN 0.780 nan 8.150 nan 0.000 0.444 201 N N -1.046 117.662 118.700 0.013 0.000 2.333 201 N HA -0.126 4.166 4.740 -0.746 0.000 0.178 201 N C 1.514 177.033 175.510 0.015 0.000 1.018 201 N CA 1.476 54.536 53.050 0.018 0.000 0.882 201 N CB -0.213 38.288 38.487 0.023 0.000 0.984 201 N HN 0.255 nan 8.380 nan 0.000 0.434 202 K N 1.022 121.431 120.400 0.014 0.000 2.280 202 K HA 0.115 3.987 4.320 -0.746 0.000 0.202 202 K C 2.017 178.623 176.600 0.009 0.000 1.047 202 K CA 0.631 56.927 56.287 0.016 0.000 0.942 202 K CB -0.178 32.334 32.500 0.019 0.000 0.739 202 K HN 0.241 nan 8.250 nan 0.000 0.457 203 L N -1.865 119.360 121.223 0.004 0.000 2.270 203 L HA 0.126 4.018 4.340 -0.746 0.000 0.210 203 L C 1.142 178.010 176.870 -0.002 0.000 1.104 203 L CA 0.689 55.527 54.840 -0.003 0.000 0.804 203 L CB 0.017 42.071 42.059 -0.007 0.000 0.937 203 L HN 0.479 nan 8.230 nan 0.000 0.450 204 G N -0.343 108.460 108.800 0.005 0.000 2.135 204 G HA2 -0.202 3.311 3.960 -0.746 0.000 0.183 204 G HA3 -0.202 3.311 3.960 -0.746 0.000 0.183 204 G C 0.154 175.061 174.900 0.010 0.000 1.004 204 G CA 0.143 45.247 45.100 0.007 0.000 0.677 204 G HN 0.252 nan 8.290 nan 0.000 0.512 205 T N -0.955 113.608 114.554 0.016 0.000 2.742 205 T HA 0.680 4.582 4.350 -0.746 0.000 0.282 205 T C 0.194 174.918 174.700 0.040 0.000 1.025 205 T CA 0.438 62.555 62.100 0.028 0.000 1.020 205 T CB 1.375 70.258 68.868 0.024 0.000 1.317 205 T HN 0.495 nan 8.240 nan 0.000 0.538 206 Q N 0.652 120.489 119.800 0.060 0.000 2.293 206 Q HA 0.589 4.481 4.340 -0.746 0.000 0.216 206 Q C -0.326 175.719 176.000 0.075 0.000 1.003 206 Q CA -0.781 55.060 55.803 0.064 0.000 0.995 206 Q CB 0.661 29.443 28.738 0.073 0.000 1.172 206 Q HN 0.568 nan 8.270 nan 0.000 0.518 207 M N 1.692 121.335 119.600 0.072 0.000 3.234 207 M HA 0.306 4.338 4.480 -0.746 0.000 0.211 207 M C -0.111 176.250 176.300 0.102 0.000 1.149 207 M CA -0.215 55.136 55.300 0.084 0.000 1.050 207 M CB -0.018 32.623 32.600 0.068 0.000 1.281 207 M HN 0.932 nan 8.290 nan 0.000 0.574 208 I N 1.215 121.862 120.570 0.128 0.000 2.576 208 I HA -0.281 3.442 4.170 -0.746 0.000 0.263 208 I C -0.328 175.913 176.117 0.207 0.000 1.183 208 I CA 1.681 63.068 61.300 0.145 0.000 1.432 208 I CB -0.007 38.084 38.000 0.151 0.000 1.100 208 I HN 0.676 nan 8.210 nan 0.000 0.452 209 H N -2.025 117.075 119.070 0.050 0.000 3.003 209 H HA 0.381 4.496 4.556 -0.735 0.000 0.327 209 H C -1.716 173.673 175.328 0.102 0.000 1.353 209 H CA -0.662 55.417 56.048 0.051 0.000 1.142 209 H CB 1.459 31.214 29.762 -0.012 0.000 1.864 209 H HN -0.049 nan 8.280 nan 0.000 0.529 210 F N 2.961 122.723 119.950 -0.312 0.000 2.539 210 F HA 0.522 4.605 4.527 -0.739 0.000 0.328 210 F C -1.402 174.334 175.800 -0.105 0.000 1.148 210 F CA -0.621 57.287 58.000 -0.153 0.000 0.940 210 F CB 1.091 39.990 39.000 -0.169 0.000 1.194 210 F HN 0.276 nan 8.300 nan 0.000 0.438 211 V N 7.701 127.397 119.914 -0.363 0.000 2.318 211 V HA 0.337 4.009 4.120 -0.746 0.000 0.271 211 V C -2.186 173.686 176.094 -0.371 0.000 1.030 211 V CA -1.871 60.265 62.300 -0.274 0.000 0.844 211 V CB 0.561 32.247 31.823 -0.228 0.000 1.015 211 V HN 0.559 nan 8.190 nan 0.000 0.460 212 P HA 0.206 nan 4.420 nan 0.000 0.271 212 P C -0.293 176.999 177.300 -0.014 0.000 1.216 212 P CA -0.543 62.599 63.100 0.071 0.000 0.776 212 P CB 0.551 32.324 31.700 0.122 0.000 0.881 213 R N 2.504 123.014 120.500 0.016 0.000 2.612 213 R HA 0.113 4.006 4.340 -0.746 0.000 0.273 213 R C -0.315 175.995 176.300 0.016 0.000 1.376 213 R CA 0.012 56.112 56.100 0.001 0.000 1.171 213 R CB -0.746 29.558 30.300 0.007 0.000 1.151 213 R HN 0.361 nan 8.270 nan 0.000 0.560 214 D N 1.823 122.230 120.400 0.012 0.000 2.198 214 D HA -0.019 4.174 4.640 -0.746 0.000 0.245 214 D C -0.676 175.636 176.300 0.020 0.000 1.079 214 D CA -0.239 53.774 54.000 0.021 0.000 0.854 214 D CB 0.973 41.788 40.800 0.025 0.000 1.148 214 D HN 0.544 nan 8.370 nan 0.000 0.456 215 N N 4.034 122.745 118.700 0.018 0.000 3.245 215 N HA 0.070 4.362 4.740 -0.746 0.000 0.296 215 N C 0.024 175.542 175.510 0.014 0.000 1.254 215 N CA -0.099 52.955 53.050 0.008 0.000 1.190 215 N CB 0.316 38.807 38.487 0.007 0.000 1.460 215 N HN 0.192 nan 8.380 nan 0.000 0.538 216 V N 1.789 121.713 119.914 0.016 0.000 3.264 216 V HA -0.014 3.659 4.120 -0.746 0.000 0.262 216 V C 1.520 177.588 176.094 -0.044 0.000 1.616 216 V CA 0.183 62.500 62.300 0.029 0.000 1.033 216 V CB 0.553 32.442 31.823 0.111 0.000 0.865 216 V HN 0.214 nan 8.190 nan 0.000 0.420 217 V N 0.578 120.484 119.914 -0.013 0.000 2.261 217 V HA -0.247 3.425 4.120 -0.746 0.000 0.246 217 V C 2.498 178.527 176.094 -0.109 0.000 1.047 217 V CA 2.576 64.856 62.300 -0.033 0.000 1.015 217 V CB -0.731 31.111 31.823 0.032 0.000 0.642 217 V HN 0.519 nan 8.190 nan 0.000 0.446 218 Q N 0.052 119.799 119.800 -0.088 0.000 2.030 218 Q HA -0.161 3.731 4.340 -0.746 0.000 0.204 218 Q C 2.378 178.281 176.000 -0.161 0.000 0.986 218 Q CA 1.754 57.496 55.803 -0.103 0.000 0.843 218 Q CB -0.485 28.214 28.738 -0.065 0.000 0.904 218 Q HN 0.491 nan 8.270 nan 0.000 0.420 219 R N -0.540 119.849 120.500 -0.185 0.000 2.152 219 R HA -0.011 3.881 4.340 -0.746 0.000 0.232 219 R C 1.903 177.850 176.300 -0.589 0.000 1.117 219 R CA 1.048 56.979 56.100 -0.283 0.000 0.981 219 R CB -0.161 30.030 30.300 -0.182 0.000 0.870 219 R HN 0.270 nan 8.270 nan 0.000 0.451 220 A N 0.962 123.405 122.820 -0.629 0.000 1.984 220 A HA -0.110 3.762 4.320 -0.746 0.000 0.214 220 A C 1.851 179.183 177.584 -0.420 0.000 1.173 220 A CA 0.899 52.481 52.037 -0.759 0.000 0.673 220 A CB -0.132 18.572 19.000 -0.494 0.000 0.830 220 A HN 0.478 nan 8.150 nan 0.000 0.453 221 E N -0.271 119.752 120.200 -0.293 0.000 2.299 221 E HA -0.016 3.887 4.350 -0.746 0.000 0.193 221 E C 1.694 178.186 176.600 -0.181 0.000 0.998 221 E CA 0.687 56.961 56.400 -0.211 0.000 0.851 221 E CB -0.296 29.309 29.700 -0.158 0.000 0.795 221 E HN 0.542 nan 8.360 nan 0.000 0.492 222 I N 0.912 121.370 120.570 -0.188 0.000 2.756 222 I HA -0.112 3.611 4.170 -0.746 0.000 0.262 222 I C 1.757 177.790 176.117 -0.139 0.000 1.225 222 I CA 0.598 61.814 61.300 -0.140 0.000 1.472 222 I CB 0.126 38.052 38.000 -0.123 0.000 1.094 222 I HN 0.019 nan 8.210 nan 0.000 0.454 223 R N 0.728 121.112 120.500 -0.192 0.000 2.356 223 R HA 0.208 4.101 4.340 -0.746 0.000 0.234 223 R C 0.021 176.194 176.300 -0.211 0.000 0.929 223 R CA -0.156 55.841 56.100 -0.171 0.000 1.084 223 R CB 0.130 30.326 30.300 -0.173 0.000 1.105 223 R HN 0.211 nan 8.270 nan 0.000 0.515 224 R N 1.055 121.438 120.500 -0.195 0.000 3.422 224 R HA -0.170 3.722 4.340 -0.746 0.000 0.267 224 R C -0.296 175.832 176.300 -0.287 0.000 1.074 224 R CA 1.154 57.144 56.100 -0.183 0.000 0.718 224 R CB -1.773 28.469 30.300 -0.097 0.000 1.157 224 R HN 0.361 nan 8.270 nan 0.000 0.440 225 M N -3.515 115.898 119.600 -0.312 0.000 2.644 225 M HA 0.445 4.477 4.480 -0.746 0.000 0.273 225 M C 0.137 176.263 176.300 -0.290 0.000 1.253 225 M CA -1.028 54.063 55.300 -0.349 0.000 0.852 225 M CB 1.849 34.155 32.600 -0.489 0.000 1.708 225 M HN 0.016 nan 8.290 nan 0.000 0.471 226 T N -0.660 113.701 114.554 -0.322 0.000 2.701 226 T HA 0.314 4.216 4.350 -0.746 0.000 0.303 226 T C 1.058 175.599 174.700 -0.265 0.000 1.030 226 T CA -0.653 61.242 62.100 -0.343 0.000 1.010 226 T CB 0.807 69.412 68.868 -0.438 0.000 1.007 226 T HN 0.509 nan 8.240 nan 0.000 0.532 227 V N 0.324 120.087 119.914 -0.252 0.000 2.649 227 V HA -0.036 3.636 4.120 -0.746 0.000 0.248 227 V C 2.540 178.617 176.094 -0.028 0.000 1.054 227 V CA 0.558 62.825 62.300 -0.055 0.000 1.073 227 V CB -0.732 31.126 31.823 0.058 0.000 0.699 227 V HN 0.733 nan 8.190 nan 0.000 0.463 228 I N 0.608 121.102 120.570 -0.128 0.000 2.335 228 I HA -0.241 3.482 4.170 -0.746 0.000 0.251 228 I C 2.454 178.516 176.117 -0.092 0.000 1.129 228 I CA 1.840 63.103 61.300 -0.061 0.000 1.402 228 I CB -0.773 37.190 38.000 -0.062 0.000 1.069 228 I HN 0.517 nan 8.210 nan 0.000 0.424 229 E N -0.218 119.789 120.200 -0.322 0.000 2.060 229 E HA -0.218 3.684 4.350 -0.746 0.000 0.189 229 E C 2.301 178.878 176.600 -0.040 0.000 0.974 229 E CA 0.567 56.783 56.400 -0.308 0.000 0.808 229 E CB -0.150 29.157 29.700 -0.656 0.000 0.768 229 E HN 0.359 nan 8.360 nan 0.000 0.453 230 Y N 1.387 121.590 120.300 -0.163 0.000 2.079 230 Y HA -0.135 3.957 4.550 -0.762 0.000 0.267 230 Y C 0.798 176.671 175.900 -0.045 0.000 1.104 230 Y CA 1.833 59.875 58.100 -0.097 0.000 1.086 230 Y CB 0.111 38.505 38.460 -0.109 0.000 0.989 230 Y HN -0.079 nan 8.280 nan 0.000 0.477 231 D N 0.781 121.155 120.400 -0.042 0.000 2.460 231 D HA 0.213 4.405 4.640 -0.746 0.000 0.268 231 D C -2.017 174.281 176.300 -0.004 0.000 1.153 231 D CA -2.412 51.507 54.000 -0.135 0.000 0.929 231 D CB 0.950 41.665 40.800 -0.140 0.000 1.015 231 D HN 0.157 nan 8.370 nan 0.000 0.502 232 P HA -0.130 nan 4.420 nan 0.000 0.219 232 P C -0.078 177.242 177.300 0.033 0.000 1.146 232 P CA 0.640 63.762 63.100 0.036 0.000 0.808 232 P CB 0.308 32.035 31.700 0.045 0.000 0.779 233 K N 0.528 120.934 120.400 0.010 0.000 2.265 233 K HA 0.539 4.411 4.320 -0.746 0.000 0.242 233 K C -0.055 176.554 176.600 0.016 0.000 1.137 233 K CA -0.341 55.954 56.287 0.012 0.000 1.082 233 K CB 0.472 32.971 32.500 -0.000 0.000 1.731 233 K HN 0.061 nan 8.250 nan 0.000 0.392 234 A N 1.034 123.876 122.820 0.036 0.000 2.527 234 A HA 0.349 4.222 4.320 -0.746 0.000 0.293 234 A C 0.368 177.980 177.584 0.047 0.000 1.117 234 A CA -0.820 51.245 52.037 0.046 0.000 0.723 234 A CB 1.184 20.228 19.000 0.074 0.000 1.313 234 A HN 0.403 nan 8.150 nan 0.000 0.411 235 K N -0.195 120.229 120.400 0.039 0.000 2.002 235 K HA -0.196 3.676 4.320 -0.746 0.000 0.209 235 K C 1.965 178.576 176.600 0.017 0.000 1.048 235 K CA 2.085 58.388 56.287 0.027 0.000 0.930 235 K CB -0.054 32.459 32.500 0.022 0.000 0.714 235 K HN 0.699 nan 8.250 nan 0.000 0.438 236 Q N 0.762 120.576 119.800 0.023 0.000 2.096 236 Q HA -0.120 3.772 4.340 -0.746 0.000 0.204 236 Q C 1.867 177.873 176.000 0.010 0.000 0.982 236 Q CA 1.955 57.743 55.803 -0.025 0.000 0.850 236 Q CB -0.373 28.395 28.738 0.049 0.000 0.901 236 Q HN 0.342 nan 8.270 nan 0.000 0.422 237 A N 0.509 123.416 122.820 0.146 0.000 1.917 237 A HA -0.236 3.636 4.320 -0.746 0.000 0.219 237 A C 1.838 179.503 177.584 0.135 0.000 1.182 237 A CA 1.985 54.152 52.037 0.217 0.000 0.633 237 A CB -0.756 18.328 19.000 0.138 0.000 0.819 237 A HN 0.457 nan 8.150 nan 0.000 0.448 238 D N -0.727 119.710 120.400 0.063 0.000 2.224 238 D HA -0.081 4.111 4.640 -0.746 0.000 0.205 238 D C 1.769 178.081 176.300 0.019 0.000 0.965 238 D CA 0.694 54.720 54.000 0.043 0.000 0.852 238 D CB -0.137 40.685 40.800 0.036 0.000 0.947 238 D HN 0.462 nan 8.370 nan 0.000 0.494 239 E N 0.321 120.500 120.200 -0.034 0.000 2.077 239 E HA -0.167 3.735 4.350 -0.746 0.000 0.193 239 E C 2.044 178.522 176.600 -0.204 0.000 0.989 239 E CA 0.774 57.138 56.400 -0.060 0.000 0.800 239 E CB -0.309 29.280 29.700 -0.185 0.000 0.746 239 E HN 0.468 nan 8.360 nan 0.000 0.452 240 Y N 0.857 121.122 120.300 -0.060 0.000 2.242 240 Y HA -0.072 4.400 4.550 -0.130 0.000 0.291 240 Y C 2.545 178.354 175.900 -0.151 0.000 1.137 240 Y CA 0.930 58.948 58.100 -0.137 0.000 1.181 240 Y CB -0.320 38.080 38.460 -0.100 0.000 0.989 240 Y HN -0.047 nan 8.280 nan 0.000 0.527 241 R N -0.348 120.185 120.500 0.056 0.000 2.096 241 R HA -0.138 3.754 4.340 -0.746 0.000 0.235 241 R C 2.428 178.708 176.300 -0.033 0.000 1.127 241 R CA 1.089 57.198 56.100 0.016 0.000 0.968 241 R CB -0.468 29.855 30.300 0.039 0.000 0.861 241 R HN 0.331 nan 8.270 nan 0.000 0.440 242 A N 0.917 123.704 122.820 -0.054 0.000 1.929 242 A HA -0.124 3.749 4.320 -0.746 0.000 0.216 242 A C 1.981 179.465 177.584 -0.166 0.000 1.176 242 A CA 0.820 52.843 52.037 -0.024 0.000 0.628 242 A CB -0.330 18.753 19.000 0.137 0.000 0.816 242 A HN 0.223 nan 8.150 nan 0.000 0.444 243 L N 0.014 120.894 121.223 -0.572 0.000 1.988 243 L HA 0.013 3.906 4.340 -0.746 0.000 0.207 243 L C 2.612 179.310 176.870 -0.286 0.000 1.071 243 L CA 2.373 56.796 54.840 -0.696 0.000 0.744 243 L CB -1.147 40.422 42.059 -0.817 0.000 0.893 243 L HN 0.308 nan 8.230 nan 0.000 0.433 244 A N -0.617 122.072 122.820 -0.219 0.000 2.032 244 A HA -0.268 3.604 4.320 -0.746 0.000 0.221 244 A C 2.389 179.922 177.584 -0.084 0.000 1.165 244 A CA 1.857 53.801 52.037 -0.156 0.000 0.645 244 A CB -0.613 18.322 19.000 -0.109 0.000 0.807 244 A HN 0.498 nan 8.150 nan 0.000 0.453 245 R N 0.220 120.686 120.500 -0.056 0.000 2.061 245 R HA -0.049 3.843 4.340 -0.746 0.000 0.230 245 R C 1.921 178.226 176.300 0.008 0.000 1.140 245 R CA 2.114 58.212 56.100 -0.003 0.000 0.940 245 R CB -0.549 29.758 30.300 0.012 0.000 0.839 245 R HN 0.526 nan 8.270 nan 0.000 0.429 246 K N -0.510 119.889 120.400 -0.002 0.000 2.286 246 K HA -0.101 3.772 4.320 -0.746 0.000 0.203 246 K C 1.841 178.452 176.600 0.018 0.000 1.045 246 K CA 1.321 57.625 56.287 0.027 0.000 0.935 246 K CB -0.090 32.444 32.500 0.056 0.000 0.737 246 K HN 0.022 nan 8.250 nan 0.000 0.460 247 V N 0.293 120.180 119.914 -0.045 0.000 2.379 247 V HA -0.190 3.482 4.120 -0.746 0.000 0.245 247 V C 2.123 178.260 176.094 0.072 0.000 1.044 247 V CA 1.336 63.594 62.300 -0.070 0.000 1.036 247 V CB -0.178 31.508 31.823 -0.229 0.000 0.664 247 V HN 0.068 nan 8.190 nan 0.000 0.453 248 V N 0.375 120.351 119.914 0.105 0.000 2.358 248 V HA -0.229 3.443 4.120 -0.746 0.000 0.246 248 V C 2.161 178.346 176.094 0.153 0.000 1.047 248 V CA 2.082 64.501 62.300 0.200 0.000 1.035 248 V CB -0.742 31.196 31.823 0.191 0.000 0.658 248 V HN 0.538 nan 8.190 nan 0.000 0.452 249 D N -0.150 120.315 120.400 0.109 0.000 2.309 249 D HA -0.066 4.126 4.640 -0.746 0.000 0.212 249 D C 0.988 177.348 176.300 0.099 0.000 0.968 249 D CA 0.519 54.573 54.000 0.091 0.000 0.882 249 D CB -0.541 40.302 40.800 0.072 0.000 0.918 249 D HN 0.385 nan 8.370 nan 0.000 0.503 250 N N 0.927 119.700 118.700 0.122 0.000 2.497 250 N HA -0.004 4.288 4.740 -0.746 0.000 0.268 250 N C 0.842 176.434 175.510 0.137 0.000 1.171 250 N CA 0.198 53.333 53.050 0.142 0.000 0.948 250 N CB 0.645 39.255 38.487 0.204 0.000 1.069 250 N HN -0.241 nan 8.380 nan 0.000 0.460 251 K N 2.016 122.481 120.400 0.108 0.000 2.474 251 K HA 0.125 3.998 4.320 -0.746 0.000 0.204 251 K C -0.074 176.571 176.600 0.074 0.000 1.220 251 K CA -0.183 56.155 56.287 0.085 0.000 0.966 251 K CB 0.100 32.640 32.500 0.066 0.000 1.049 251 K HN 0.432 nan 8.250 nan 0.000 0.554 252 L N 3.895 125.167 121.223 0.082 0.000 2.574 252 L HA 0.142 4.034 4.340 -0.746 0.000 0.281 252 L C -0.941 175.965 176.870 0.059 0.000 1.212 252 L CA 0.636 55.516 54.840 0.067 0.000 1.082 252 L CB -0.982 41.122 42.059 0.075 0.000 1.362 252 L HN 0.030 nan 8.230 nan 0.000 0.451 253 L N 6.223 127.466 121.223 0.033 0.000 2.343 253 L HA 0.530 4.422 4.340 -0.746 0.000 0.278 253 L C -0.072 176.792 176.870 -0.010 0.000 0.996 253 L CA -0.627 54.214 54.840 0.001 0.000 0.831 253 L CB 1.868 43.926 42.059 -0.000 0.000 1.232 253 L HN 0.327 nan 8.230 nan 0.000 0.413 254 V N 1.177 121.076 119.914 -0.026 0.000 3.126 254 V HA 0.606 4.279 4.120 -0.746 0.000 0.314 254 V C -0.370 175.703 176.094 -0.036 0.000 1.138 254 V CA -0.832 61.455 62.300 -0.022 0.000 1.034 254 V CB 2.650 34.466 31.823 -0.012 0.000 1.075 254 V HN 0.538 nan 8.190 nan 0.000 0.442 255 I N 3.955 124.508 120.570 -0.028 0.000 2.312 255 I HA 0.434 4.157 4.170 -0.746 0.000 0.290 255 I C -1.998 174.101 176.117 -0.031 0.000 1.008 255 I CA -1.714 59.567 61.300 -0.033 0.000 1.226 255 I CB 1.876 39.859 38.000 -0.027 0.000 1.371 255 I HN 0.627 nan 8.210 nan 0.000 0.468 256 P HA 0.163 nan 4.420 nan 0.000 0.275 256 P C -1.178 176.104 177.300 -0.030 0.000 1.266 256 P CA -0.513 62.567 63.100 -0.033 0.000 0.793 256 P CB 0.771 32.445 31.700 -0.043 0.000 1.074 257 N N 0.588 119.274 118.700 -0.022 0.000 2.682 257 N HA 0.297 4.590 4.740 -0.746 0.000 0.252 257 N C -2.633 172.867 175.510 -0.017 0.000 1.081 257 N CA -1.306 51.734 53.050 -0.018 0.000 0.844 257 N CB 0.569 39.050 38.487 -0.009 0.000 1.167 257 N HN 0.200 nan 8.380 nan 0.000 0.523 258 P HA 0.081 nan 4.420 nan 0.000 0.266 258 P C 0.269 177.565 177.300 -0.007 0.000 1.195 258 P CA -0.033 63.053 63.100 -0.022 0.000 0.768 258 P CB 0.666 32.345 31.700 -0.035 0.000 0.838 259 I N -0.855 119.716 120.570 0.002 0.000 2.924 259 I HA 0.652 4.374 4.170 -0.746 0.000 0.316 259 I C 0.465 176.600 176.117 0.029 0.000 1.014 259 I CA -0.743 60.567 61.300 0.017 0.000 1.106 259 I CB 1.689 39.703 38.000 0.023 0.000 1.311 259 I HN 0.269 nan 8.210 nan 0.000 0.502 260 T N 0.410 114.985 114.554 0.035 0.000 2.849 260 T HA 0.251 4.153 4.350 -0.746 0.000 0.276 260 T C 0.775 175.512 174.700 0.061 0.000 0.971 260 T CA -0.562 61.565 62.100 0.045 0.000 0.949 260 T CB 1.012 69.900 68.868 0.034 0.000 1.093 260 T HN 0.784 nan 8.240 nan 0.000 0.545 261 M N 0.775 120.413 119.600 0.064 0.000 2.086 261 M HA -0.001 4.031 4.480 -0.746 0.000 0.261 261 M C 1.432 177.758 176.300 0.042 0.000 1.067 261 M CA 1.747 57.083 55.300 0.061 0.000 1.116 261 M CB -1.567 31.058 32.600 0.043 0.000 1.348 261 M HN 0.776 nan 8.290 nan 0.000 0.407 262 D N -0.263 120.157 120.400 0.034 0.000 2.123 262 D HA -0.172 4.020 4.640 -0.746 0.000 0.196 262 D C 1.823 178.144 176.300 0.036 0.000 0.992 262 D CA 1.667 55.685 54.000 0.029 0.000 0.833 262 D CB -0.148 40.666 40.800 0.024 0.000 0.954 262 D HN 0.560 nan 8.370 nan 0.000 0.455 263 E N -0.351 119.873 120.200 0.039 0.000 2.204 263 E HA -0.118 3.784 4.350 -0.746 0.000 0.194 263 E C 1.814 178.445 176.600 0.052 0.000 0.989 263 E CA 0.226 56.653 56.400 0.044 0.000 0.824 263 E CB 0.058 29.781 29.700 0.039 0.000 0.756 263 E HN 0.192 nan 8.360 nan 0.000 0.477 264 L N 1.397 122.654 121.223 0.056 0.000 2.068 264 L HA -0.103 3.790 4.340 -0.746 0.000 0.204 264 L C 1.779 178.684 176.870 0.059 0.000 1.076 264 L CA 1.749 56.627 54.840 0.062 0.000 0.753 264 L CB -0.130 41.980 42.059 0.084 0.000 0.910 264 L HN -0.042 nan 8.230 nan 0.000 0.439 265 E N -0.636 119.593 120.200 0.049 0.000 2.209 265 E HA -0.276 3.626 4.350 -0.746 0.000 0.196 265 E C 1.939 178.572 176.600 0.056 0.000 0.993 265 E CA 1.095 57.521 56.400 0.044 0.000 0.819 265 E CB 0.008 29.725 29.700 0.028 0.000 0.745 265 E HN 0.492 nan 8.360 nan 0.000 0.477 266 E N 0.750 120.986 120.200 0.060 0.000 2.031 266 E HA -0.184 3.719 4.350 -0.746 0.000 0.193 266 E C 1.758 178.426 176.600 0.113 0.000 0.994 266 E CA 0.937 57.379 56.400 0.070 0.000 0.800 266 E CB -0.100 29.639 29.700 0.065 0.000 0.752 266 E HN 0.083 nan 8.360 nan 0.000 0.447 267 L N 0.018 121.319 121.223 0.130 0.000 2.201 267 L HA -0.083 3.810 4.340 -0.746 0.000 0.212 267 L C 2.181 179.185 176.870 0.223 0.000 1.105 267 L CA 1.136 56.098 54.840 0.203 0.000 0.775 267 L CB -0.325 41.794 42.059 0.101 0.000 0.913 267 L HN 0.225 nan 8.230 nan 0.000 0.440 268 L N -2.110 119.191 121.223 0.131 0.000 2.179 268 L HA -0.132 3.760 4.340 -0.746 0.000 0.208 268 L C 2.381 179.327 176.870 0.127 0.000 1.096 268 L CA 0.864 55.775 54.840 0.118 0.000 0.779 268 L CB -0.257 41.843 42.059 0.069 0.000 0.922 268 L HN 0.282 nan 8.230 nan 0.000 0.443 269 M N -0.306 119.355 119.600 0.103 0.000 2.123 269 M HA -0.171 3.861 4.480 -0.746 0.000 0.263 269 M C 2.212 178.551 176.300 0.065 0.000 1.069 269 M CA 1.748 57.090 55.300 0.070 0.000 1.133 269 M CB -0.254 32.373 32.600 0.045 0.000 1.356 269 M HN 0.261 nan 8.290 nan 0.000 0.415 270 E N -0.155 120.089 120.200 0.073 0.000 2.274 270 E HA -0.145 3.758 4.350 -0.746 0.000 0.194 270 E C 1.365 177.859 176.600 -0.175 0.000 0.996 270 E CA 1.170 57.542 56.400 -0.046 0.000 0.840 270 E CB -0.325 29.325 29.700 -0.083 0.000 0.772 270 E HN 0.409 nan 8.360 nan 0.000 0.491 271 F N 0.230 120.186 119.950 0.010 0.000 2.743 271 F HA 0.341 4.421 4.527 -0.744 0.000 0.297 271 F C 1.773 177.580 175.800 0.010 0.000 1.131 271 F CA 0.787 58.794 58.000 0.011 0.000 1.426 271 F CB 1.099 40.109 39.000 0.016 0.000 1.116 271 F HN 0.287 nan 8.300 nan 0.000 0.583 272 G N -0.284 108.598 108.800 0.137 0.000 2.218 272 G HA2 -0.266 3.247 3.960 -0.746 0.000 0.216 272 G HA3 -0.266 3.247 3.960 -0.746 0.000 0.216 272 G C 1.019 175.963 174.900 0.074 0.000 0.994 272 G CA 0.320 45.467 45.100 0.078 0.000 0.637 272 G HN 0.192 nan 8.290 nan 0.000 0.505 273 I N 0.915 121.539 120.570 0.091 0.000 2.252 273 I HA 0.226 3.949 4.170 -0.746 0.000 0.245 273 I C 1.845 177.991 176.117 0.047 0.000 1.102 273 I CA 1.237 62.575 61.300 0.063 0.000 1.385 273 I CB -0.172 37.865 38.000 0.061 0.000 1.064 273 I HN 0.404 nan 8.210 nan 0.000 0.414 274 M N 0.709 120.341 119.600 0.053 0.000 2.314 274 M HA 0.196 4.228 4.480 -0.746 0.000 0.342 274 M C -0.210 176.109 176.300 0.032 0.000 1.171 274 M CA -0.367 54.955 55.300 0.037 0.000 1.098 274 M CB 0.838 33.461 32.600 0.038 0.000 1.559 274 M HN -0.041 nan 8.290 nan 0.000 0.459 275 E N 2.287 122.500 120.200 0.021 0.000 2.283 275 E HA 0.283 4.185 4.350 -0.746 0.000 0.267 275 E C -1.026 175.582 176.600 0.013 0.000 1.045 275 E CA -0.463 55.946 56.400 0.015 0.000 0.884 275 E CB 1.533 31.239 29.700 0.010 0.000 1.106 275 E HN 0.445 nan 8.360 nan 0.000 0.408 276 V N 2.891 122.811 119.914 0.009 0.000 2.405 276 V HA 0.015 3.687 4.120 -0.746 0.000 0.264 276 V C 0.698 176.794 176.094 0.004 0.000 1.048 276 V CA -0.242 62.062 62.300 0.007 0.000 0.966 276 V CB -0.222 31.603 31.823 0.003 0.000 1.015 276 V HN 0.542 nan 8.190 nan 0.000 0.477 277 E N 3.698 123.900 120.200 0.004 0.000 2.373 277 E HA 0.270 4.172 4.350 -0.746 0.000 0.263 277 E C -0.514 176.086 176.600 0.001 0.000 1.073 277 E CA -0.736 55.665 56.400 0.002 0.000 0.894 277 E CB 1.219 30.920 29.700 0.001 0.000 1.008 277 E HN 0.596 nan 8.360 nan 0.000 0.420 278 D N 1.496 121.896 120.400 0.000 0.000 2.198 278 D HA 0.008 4.200 4.640 -0.746 0.000 0.245 278 D C 0.241 176.541 176.300 -0.000 0.000 1.079 278 D CA -0.335 53.665 54.000 0.000 0.000 0.854 278 D CB 1.237 42.037 40.800 -0.000 0.000 1.148 278 D HN 0.452 nan 8.370 nan 0.000 0.456 279 E N 1.453 121.652 120.200 -0.000 0.000 2.170 279 E HA -0.095 3.807 4.350 -0.746 0.000 0.191 279 E C 1.872 178.472 176.600 -0.001 0.000 0.981 279 E CA 0.513 56.913 56.400 -0.000 0.000 0.830 279 E CB -0.060 29.640 29.700 -0.000 0.000 0.775 279 E HN 0.541 nan 8.360 nan 0.000 0.470 280 S N 1.188 116.888 115.700 -0.001 0.000 2.436 280 S HA -0.056 3.966 4.470 -0.746 0.000 0.228 280 S C 2.187 176.786 174.600 -0.001 0.000 1.014 280 S CA 0.607 58.807 58.200 -0.001 0.000 0.950 280 S CB -0.687 62.512 63.200 -0.001 0.000 0.784 280 S HN 0.408 nan 8.310 nan 0.000 0.504 281 I N -0.137 120.433 120.570 -0.001 0.000 2.761 281 I HA 0.206 3.929 4.170 -0.746 0.000 0.261 281 I C 0.240 176.356 176.117 -0.001 0.000 1.198 281 I CA -0.118 61.181 61.300 -0.001 0.000 1.482 281 I CB -0.524 37.476 38.000 -0.001 0.000 1.100 281 I HN -0.023 nan 8.210 nan 0.000 0.445 282 V N 3.801 123.715 119.914 -0.001 0.000 2.529 282 V HA 0.309 3.982 4.120 -0.746 0.000 0.292 282 V C 1.465 177.558 176.094 -0.001 0.000 1.028 282 V CA 0.975 63.274 62.300 -0.002 0.000 1.074 282 V CB -0.087 31.735 31.823 -0.002 0.000 0.958 282 V HN 0.755 nan 8.190 nan 0.000 0.481 283 G N 3.934 112.733 108.800 -0.002 0.000 2.179 283 G HA2 -0.203 3.309 3.960 -0.746 0.000 0.260 283 G HA3 -0.203 3.309 3.960 -0.746 0.000 0.260 283 G C 0.125 175.024 174.900 -0.001 0.000 0.977 283 G CA -0.114 44.985 45.100 -0.001 0.000 0.641 283 G HN 0.542 nan 8.290 nan 0.000 0.533 284 K N 1.210 121.609 120.400 -0.001 0.000 2.265 284 K HA 0.563 4.435 4.320 -0.746 0.000 0.267 284 K C 0.406 177.005 176.600 -0.001 0.000 0.994 284 K CA -0.253 56.034 56.287 -0.001 0.000 0.860 284 K CB 1.504 34.003 32.500 -0.001 0.000 1.099 284 K HN 0.224 nan 8.250 nan 0.000 0.448 285 T N 0.629 115.182 114.554 -0.001 0.000 2.900 285 T HA 0.134 4.036 4.350 -0.746 0.000 0.307 285 T C 1.438 176.137 174.700 -0.001 0.000 1.065 285 T CA 0.233 62.332 62.100 -0.001 0.000 1.105 285 T CB 0.605 69.473 68.868 -0.001 0.000 0.979 285 T HN 0.554 nan 8.240 nan 0.000 0.544 286 A N 3.367 126.187 122.820 -0.001 0.000 2.186 286 A HA -0.045 3.828 4.320 -0.746 0.000 0.219 286 A C 2.177 179.761 177.584 -0.001 0.000 1.159 286 A CA 1.259 53.296 52.037 -0.001 0.000 0.680 286 A CB -0.531 18.468 19.000 -0.001 0.000 0.787 286 A HN 0.915 nan 8.150 nan 0.000 0.467 287 E N 0.373 120.572 120.200 -0.001 0.000 2.015 287 E HA -0.178 3.724 4.350 -0.746 0.000 0.191 287 E C 1.879 178.479 176.600 -0.001 0.000 0.991 287 E CA 1.440 57.840 56.400 -0.000 0.000 0.802 287 E CB -0.392 29.308 29.700 -0.000 0.000 0.759 287 E HN 0.796 nan 8.360 nan 0.000 0.447 288 E N 0.681 120.881 120.200 -0.001 0.000 2.005 288 E HA -0.101 3.801 4.350 -0.746 0.000 0.198 288 E C 1.241 177.841 176.600 -0.001 0.000 1.010 288 E CA 0.981 57.380 56.400 -0.001 0.000 0.825 288 E CB -0.027 29.672 29.700 -0.001 0.000 0.769 288 E HN -0.028 nan 8.360 nan 0.000 0.456 289 V N 0.000 119.914 119.914 -0.001 0.000 2.409 289 V HA 0.000 3.672 4.120 -0.746 0.000 0.244 289 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 289 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556