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 1xcp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGWAMPIR 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 0.000 177.418 177.584 -0.277 0.000 1.274 1 A CA 0.000 51.932 52.037 -0.175 0.000 0.836 1 A CB 0.000 18.903 19.000 -0.162 0.000 0.831 2 M N 2.218 121.689 119.600 -0.214 0.000 2.194 2 M HA 0.387 4.874 4.480 0.012 0.000 0.347 2 M C -0.598 175.597 176.300 -0.174 0.000 1.439 2 M CA 0.171 55.330 55.300 -0.234 0.000 1.131 2 M CB 0.179 32.683 32.600 -0.160 0.000 1.733 2 M HN 0.347 nan 8.290 nan 0.000 0.467 3 R N 3.643 124.031 120.500 -0.186 0.000 2.445 3 R HA 0.333 4.680 4.340 0.012 0.000 0.308 3 R C -0.991 175.313 176.300 0.007 0.000 0.961 3 R CA -0.569 55.517 56.100 -0.024 0.000 0.862 3 R CB 1.622 31.997 30.300 0.125 0.000 1.144 3 R HN 0.609 nan 8.270 nan 0.000 0.447 4 Q N 2.808 122.611 119.800 0.005 0.000 2.465 4 Q HA 0.254 4.601 4.340 0.012 0.000 0.237 4 Q C -0.844 175.222 176.000 0.111 0.000 1.051 4 Q CA -0.531 55.300 55.803 0.046 0.000 0.874 4 Q CB 0.864 29.607 28.738 0.008 0.000 1.207 4 Q HN 0.629 nan 8.270 nan 0.000 0.508 5 C N 0.684 120.033 119.300 0.082 0.000 2.281 5 C HA 0.870 5.337 4.460 0.012 0.000 0.325 5 C C 0.626 175.849 174.990 0.387 0.000 1.282 5 C CA -1.258 57.858 59.018 0.164 0.000 1.640 5 C CB -0.048 27.718 27.740 0.043 0.000 2.288 5 C HN 0.778 nan 8.230 nan 0.000 0.507 6 A N 4.111 127.196 122.820 0.441 0.000 2.309 6 A HA 0.740 5.067 4.320 0.012 0.000 0.298 6 A C -0.070 177.825 177.584 0.519 0.000 1.165 6 A CA -0.375 51.973 52.037 0.518 0.000 0.821 6 A CB 0.156 19.469 19.000 0.521 0.000 1.102 6 A HN 0.814 nan 8.150 nan 0.000 0.500 7 I N 3.554 124.361 120.570 0.395 0.000 2.395 7 I HA 0.175 4.352 4.170 0.012 0.000 0.282 7 I C -0.599 175.611 176.117 0.154 0.000 1.107 7 I CA -0.240 61.230 61.300 0.284 0.000 1.210 7 I CB -1.256 36.844 38.000 0.166 0.000 1.456 7 I HN 0.558 nan 8.210 nan 0.000 0.504 8 Y N 2.966 123.351 120.300 0.142 0.000 2.295 8 Y HA 0.661 5.218 4.550 0.011 0.000 0.331 8 Y C 1.266 177.194 175.900 0.046 0.000 1.311 8 Y CA 0.488 58.636 58.100 0.081 0.000 1.430 8 Y CB 1.420 39.922 38.460 0.070 0.000 1.339 8 Y HN 0.622 nan 8.280 nan 0.000 0.552 9 G N 1.240 110.135 108.800 0.159 0.000 2.352 9 G HA2 0.082 4.049 3.960 0.012 0.000 0.305 9 G HA3 0.082 4.049 3.960 0.012 0.000 0.305 9 G C -1.701 173.200 174.900 0.001 0.000 1.537 9 G CA -1.235 43.913 45.100 0.078 0.000 0.959 9 G HN 0.587 nan 8.290 nan 0.000 0.668 10 K N 0.236 120.637 120.400 0.002 0.000 2.469 10 K HA 0.393 4.720 4.320 0.012 0.000 0.274 10 K C 0.956 177.517 176.600 -0.064 0.000 0.983 10 K CA 0.399 56.668 56.287 -0.030 0.000 0.974 10 K CB 0.238 32.738 32.500 0.001 0.000 0.913 10 K HN 1.074 nan 8.250 nan 0.000 0.493 11 G N 1.029 109.772 108.800 -0.094 0.000 2.334 11 G HA2 0.367 4.335 3.960 0.012 0.000 0.261 11 G HA3 0.367 4.335 3.960 0.012 0.000 0.261 11 G C 0.814 175.678 174.900 -0.060 0.000 1.257 11 G CA 0.187 45.228 45.100 -0.097 0.000 0.935 11 G HN 0.969 nan 8.290 nan 0.000 0.480 12 G N 1.979 110.746 108.800 -0.055 0.000 2.307 12 G HA2 -0.305 3.662 3.960 0.012 0.000 0.210 12 G HA3 -0.305 3.662 3.960 0.012 0.000 0.210 12 G C 1.429 176.307 174.900 -0.036 0.000 1.005 12 G CA 0.336 45.411 45.100 -0.041 0.000 0.634 12 G HN 0.632 nan 8.290 nan 0.000 0.496 13 I N 0.811 121.360 120.570 -0.034 0.000 2.076 13 I HA 0.183 4.360 4.170 0.012 0.000 0.237 13 I C 2.373 178.471 176.117 -0.032 0.000 1.059 13 I CA 2.369 63.651 61.300 -0.030 0.000 1.317 13 I CB -0.296 37.690 38.000 -0.022 0.000 1.037 13 I HN 0.708 nan 8.210 nan 0.000 0.398 14 G N -0.945 107.838 108.800 -0.028 0.000 4.616 14 G HA2 0.036 4.003 3.960 0.012 0.000 0.214 14 G HA3 0.036 4.003 3.960 0.012 0.000 0.214 14 G C 0.842 175.732 174.900 -0.016 0.000 0.653 14 G CA -0.312 44.776 45.100 -0.021 0.000 0.816 14 G HN 0.058 nan 8.290 nan 0.000 0.601 15 K N 1.119 121.505 120.400 -0.024 0.000 1.998 15 K HA -0.196 4.131 4.320 0.012 0.000 0.228 15 K C 2.579 179.156 176.600 -0.040 0.000 1.053 15 K CA 2.177 58.447 56.287 -0.027 0.000 0.988 15 K CB -0.407 32.068 32.500 -0.042 0.000 0.735 15 K HN 0.214 nan 8.250 nan 0.000 0.448 16 S N 0.480 116.153 115.700 -0.045 0.000 2.374 16 S HA -0.163 4.314 4.470 0.012 0.000 0.227 16 S C 2.115 176.673 174.600 -0.070 0.000 1.037 16 S CA 2.064 60.232 58.200 -0.053 0.000 1.024 16 S CB -0.509 62.664 63.200 -0.045 0.000 0.861 16 S HN 0.390 nan 8.310 nan 0.000 0.456 17 T N 1.517 116.035 114.554 -0.060 0.000 2.942 17 T HA -0.023 4.334 4.350 0.012 0.000 0.265 17 T C 2.047 176.687 174.700 -0.099 0.000 1.062 17 T CA 1.407 63.458 62.100 -0.081 0.000 1.139 17 T CB -0.475 68.371 68.868 -0.037 0.000 0.883 17 T HN 0.407 nan 8.240 nan 0.000 0.468 18 T N 1.994 116.543 114.554 -0.007 0.000 2.668 18 T HA -0.094 4.263 4.350 0.012 0.000 0.262 18 T C 2.353 177.009 174.700 -0.073 0.000 1.045 18 T CA 1.667 63.821 62.100 0.089 0.000 1.152 18 T CB -0.714 68.194 68.868 0.067 0.000 0.864 18 T HN 0.370 nan 8.240 nan 0.000 0.419 19 T N 2.546 117.018 114.554 -0.138 0.000 2.684 19 T HA -0.135 4.222 4.350 0.012 0.000 0.267 19 T C 2.162 176.692 174.700 -0.283 0.000 1.036 19 T CA 1.192 63.135 62.100 -0.261 0.000 1.148 19 T CB -0.363 68.393 68.868 -0.185 0.000 0.863 19 T HN 0.438 nan 8.240 nan 0.000 0.436 20 Q N 0.682 120.363 119.800 -0.198 0.000 2.124 20 Q HA -0.092 4.255 4.340 0.012 0.000 0.202 20 Q C 2.166 178.039 176.000 -0.210 0.000 0.977 20 Q CA 1.334 57.036 55.803 -0.169 0.000 0.850 20 Q CB -0.277 28.387 28.738 -0.125 0.000 0.901 20 Q HN 0.576 nan 8.270 nan 0.000 0.429 21 N N 0.281 118.782 118.700 -0.331 0.000 2.354 21 N HA -0.038 4.709 4.740 0.012 0.000 0.179 21 N C 1.664 176.987 175.510 -0.312 0.000 1.021 21 N CA 0.214 52.976 53.050 -0.481 0.000 0.887 21 N CB 0.119 37.887 38.487 -1.199 0.000 0.974 21 N HN 0.142 nan 8.380 nan 0.000 0.437 22 L N 0.287 121.365 121.223 -0.243 0.000 2.005 22 L HA -0.100 4.247 4.340 0.012 0.000 0.207 22 L C 1.687 178.419 176.870 -0.229 0.000 1.072 22 L CA 1.091 55.812 54.840 -0.198 0.000 0.744 22 L CB -0.208 41.654 42.059 -0.328 0.000 0.895 22 L HN 0.017 nan 8.230 nan 0.000 0.433 23 V N 0.435 120.169 119.914 -0.300 0.000 2.490 23 V HA -0.260 3.867 4.120 0.012 0.000 0.250 23 V C 2.795 178.858 176.094 -0.052 0.000 1.061 23 V CA 1.591 63.780 62.300 -0.186 0.000 1.064 23 V CB -0.883 30.832 31.823 -0.180 0.000 0.670 23 V HN 0.595 nan 8.190 nan 0.000 0.461 24 A N -0.165 122.631 122.820 -0.039 0.000 1.930 24 A HA -0.005 4.322 4.320 0.012 0.000 0.217 24 A C 2.388 180.017 177.584 0.075 0.000 1.175 24 A CA 1.744 53.826 52.037 0.075 0.000 0.627 24 A CB -0.565 18.492 19.000 0.096 0.000 0.815 24 A HN 0.544 nan 8.150 nan 0.000 0.443 25 A N -0.807 122.022 122.820 0.015 0.000 1.929 25 A HA 0.067 4.394 4.320 0.012 0.000 0.216 25 A C 2.039 179.636 177.584 0.022 0.000 1.176 25 A CA 1.532 53.586 52.037 0.027 0.000 0.628 25 A CB -0.453 18.558 19.000 0.019 0.000 0.816 25 A HN 0.458 nan 8.150 nan 0.000 0.444 26 L N -0.449 120.777 121.223 0.006 0.000 2.093 26 L HA 0.026 4.373 4.340 0.012 0.000 0.208 26 L C 2.675 179.582 176.870 0.063 0.000 1.085 26 L CA 1.894 56.758 54.840 0.038 0.000 0.755 26 L CB -0.691 41.389 42.059 0.033 0.000 0.904 26 L HN 0.345 nan 8.230 nan 0.000 0.435 27 A N -1.598 121.244 122.820 0.036 0.000 2.016 27 A HA -0.156 4.171 4.320 0.012 0.000 0.217 27 A C 2.269 179.835 177.584 -0.031 0.000 1.162 27 A CA 1.210 53.244 52.037 -0.004 0.000 0.662 27 A CB -0.459 18.503 19.000 -0.063 0.000 0.812 27 A HN 0.508 nan 8.150 nan 0.000 0.450 28 E N -0.031 120.172 120.200 0.004 0.000 2.152 28 E HA -0.104 4.253 4.350 0.012 0.000 0.192 28 E C 1.309 177.922 176.600 0.021 0.000 0.983 28 E CA 1.091 57.503 56.400 0.020 0.000 0.818 28 E CB -0.123 29.618 29.700 0.068 0.000 0.758 28 E HN 0.802 nan 8.360 nan 0.000 0.467 29 M N -1.770 117.848 119.600 0.030 0.000 3.443 29 M HA 0.397 4.884 4.480 0.012 0.000 0.228 29 M C 0.687 177.011 176.300 0.040 0.000 1.227 29 M CA 0.379 55.700 55.300 0.034 0.000 1.321 29 M CB 0.235 32.859 32.600 0.040 0.000 1.134 29 M HN 0.062 nan 8.290 nan 0.000 0.567 30 G N 1.225 110.038 108.800 0.023 0.000 2.212 30 G HA2 -0.235 3.732 3.960 0.012 0.000 0.267 30 G HA3 -0.235 3.732 3.960 0.012 0.000 0.267 30 G C -0.170 174.750 174.900 0.033 0.000 1.002 30 G CA 0.296 45.406 45.100 0.017 0.000 0.729 30 G HN 0.580 nan 8.290 nan 0.000 0.517 31 K N 0.235 120.674 120.400 0.066 0.000 2.201 31 K HA 0.367 4.694 4.320 0.012 0.000 0.278 31 K C 0.324 176.974 176.600 0.084 0.000 1.027 31 K CA -0.726 55.622 56.287 0.103 0.000 0.909 31 K CB 1.403 34.046 32.500 0.238 0.000 1.062 31 K HN 0.055 nan 8.250 nan 0.000 0.465 32 K N 2.954 123.385 120.400 0.051 0.000 2.312 32 K HA 0.258 4.585 4.320 0.012 0.000 0.287 32 K C -0.660 175.990 176.600 0.082 0.000 1.062 32 K CA -0.325 55.985 56.287 0.038 0.000 0.934 32 K CB 0.546 33.048 32.500 0.004 0.000 1.027 32 K HN 0.297 nan 8.250 nan 0.000 0.478 33 V N 4.367 124.345 119.914 0.107 0.000 3.007 33 V HA 0.480 4.607 4.120 0.012 0.000 0.311 33 V C -0.427 175.739 176.094 0.120 0.000 1.120 33 V CA -1.037 61.364 62.300 0.169 0.000 0.980 33 V CB 2.254 34.252 31.823 0.292 0.000 1.033 33 V HN 0.775 nan 8.190 nan 0.000 0.429 34 M N 3.488 123.160 119.600 0.121 0.000 2.321 34 M HA 0.695 5.182 4.480 0.012 0.000 0.315 34 M C -2.019 174.332 176.300 0.084 0.000 1.052 34 M CA -0.615 54.734 55.300 0.083 0.000 0.936 34 M CB 1.563 34.206 32.600 0.071 0.000 1.639 34 M HN 0.590 nan 8.290 nan 0.000 0.433 35 I N 5.448 126.055 120.570 0.062 0.000 2.330 35 I HA 0.378 4.555 4.170 0.012 0.000 0.289 35 I C -0.586 175.522 176.117 -0.015 0.000 1.001 35 I CA -0.477 60.850 61.300 0.045 0.000 1.193 35 I CB 1.412 39.434 38.000 0.037 0.000 1.345 35 I HN 0.317 nan 8.210 nan 0.000 0.461 36 V N 5.120 124.980 119.914 -0.090 0.000 2.472 36 V HA 0.784 4.911 4.120 0.012 0.000 0.290 36 V C 0.629 176.721 176.094 -0.003 0.000 1.037 36 V CA -0.563 61.690 62.300 -0.078 0.000 0.908 36 V CB 1.494 33.179 31.823 -0.230 0.000 0.985 36 V HN 0.882 nan 8.190 nan 0.000 0.454 37 G N 1.840 110.658 108.800 0.031 0.000 2.470 37 G HA2 0.487 4.454 3.960 0.012 0.000 0.320 37 G HA3 0.487 4.454 3.960 0.012 0.000 0.320 37 G C 0.005 174.956 174.900 0.084 0.000 1.245 37 G CA -0.287 44.842 45.100 0.048 0.000 0.935 37 G HN 0.836 nan 8.290 nan 0.000 0.476 38 C N 0.928 120.300 119.300 0.120 0.000 3.642 38 C HA 0.269 4.737 4.460 0.012 0.000 0.305 38 C C 0.439 175.588 174.990 0.266 0.000 1.492 38 C CA -0.969 58.165 59.018 0.194 0.000 1.809 38 C CB -0.434 27.475 27.740 0.281 0.000 2.639 38 C HN 0.591 nan 8.230 nan 0.000 0.672 39 D N 3.754 124.247 120.400 0.154 0.000 2.443 39 D HA 0.075 4.722 4.640 0.012 0.000 0.239 39 D C -1.966 174.418 176.300 0.139 0.000 1.136 39 D CA -0.180 53.895 54.000 0.125 0.000 0.879 39 D CB 0.783 41.601 40.800 0.030 0.000 1.195 39 D HN 0.203 nan 8.370 nan 0.000 0.443 40 P HA 0.074 nan 4.420 nan 0.000 0.235 40 P C -0.752 176.583 177.300 0.059 0.000 1.720 40 P CA 0.328 63.494 63.100 0.109 0.000 1.003 40 P CB 0.014 31.794 31.700 0.134 0.000 1.968 41 K N -0.468 119.958 120.400 0.044 0.000 2.931 41 K HA 0.440 4.767 4.320 0.012 0.000 0.292 41 K C -0.084 176.526 176.600 0.018 0.000 1.077 41 K CA -0.668 55.632 56.287 0.023 0.000 0.829 41 K CB 0.090 32.598 32.500 0.013 0.000 1.488 41 K HN -0.185 nan 8.250 nan 0.000 0.358 42 A N 0.858 123.682 122.820 0.007 0.000 2.275 42 A HA -0.031 4.296 4.320 0.012 0.000 0.212 42 A C 1.222 178.805 177.584 -0.001 0.000 1.201 42 A CA 0.939 52.977 52.037 0.003 0.000 0.843 42 A CB -0.382 18.617 19.000 -0.002 0.000 0.873 42 A HN 0.799 nan 8.150 nan 0.000 0.492 43 D N 0.460 120.858 120.400 -0.004 0.000 2.265 43 D HA -0.142 4.505 4.640 0.012 0.000 0.208 43 D C 1.239 177.528 176.300 -0.017 0.000 0.977 43 D CA 1.567 55.559 54.000 -0.013 0.000 0.871 43 D CB -0.408 40.382 40.800 -0.017 0.000 0.925 43 D HN 0.321 nan 8.370 nan 0.000 0.485 44 S N -0.399 115.295 115.700 -0.011 0.000 2.515 44 S HA -0.063 4.414 4.470 0.012 0.000 0.231 44 S C 1.945 176.536 174.600 -0.015 0.000 0.987 44 S CA 1.359 59.550 58.200 -0.015 0.000 0.936 44 S CB 0.000 63.200 63.200 -0.002 0.000 0.766 44 S HN 0.667 nan 8.310 nan 0.000 0.528 45 T N -0.680 113.869 114.554 -0.008 0.000 2.964 45 T HA 0.230 4.587 4.350 0.012 0.000 0.249 45 T C 1.558 176.261 174.700 0.005 0.000 1.000 45 T CA -0.076 62.023 62.100 -0.002 0.000 0.992 45 T CB -0.148 68.721 68.868 0.002 0.000 1.087 45 T HN 0.236 nan 8.240 nan 0.000 0.489 46 R N 1.524 122.025 120.500 0.002 0.000 2.227 46 R HA -0.188 4.159 4.340 0.012 0.000 0.246 46 R C 2.015 178.333 176.300 0.031 0.000 1.119 46 R CA 2.322 58.428 56.100 0.009 0.000 0.930 46 R CB -1.067 29.228 30.300 -0.008 0.000 0.912 46 R HN 0.476 nan 8.270 nan 0.000 0.435 47 L N 0.305 121.531 121.223 0.005 0.000 2.349 47 L HA -0.160 4.187 4.340 0.012 0.000 0.220 47 L C 2.332 179.259 176.870 0.095 0.000 1.130 47 L CA 0.977 55.819 54.840 0.003 0.000 0.791 47 L CB -0.252 41.770 42.059 -0.062 0.000 0.918 47 L HN 0.394 nan 8.230 nan 0.000 0.444 48 I N -1.074 119.559 120.570 0.105 0.000 2.585 48 I HA -0.161 4.016 4.170 0.012 0.000 0.254 48 I C 2.077 178.263 176.117 0.116 0.000 1.129 48 I CA 0.658 62.048 61.300 0.151 0.000 1.455 48 I CB 0.051 38.109 38.000 0.095 0.000 1.111 48 I HN 0.133 nan 8.210 nan 0.000 0.433 49 L N -0.392 120.876 121.223 0.075 0.000 2.341 49 L HA -0.005 4.342 4.340 0.012 0.000 0.214 49 L C 0.767 177.637 176.870 0.000 0.000 1.115 49 L CA 0.376 55.208 54.840 -0.014 0.000 0.820 49 L CB -0.474 41.589 42.059 0.007 0.000 0.944 49 L HN 0.307 nan 8.230 nan 0.000 0.452 50 H N -1.438 117.625 119.070 -0.011 0.000 3.179 50 H HA -0.150 4.413 4.556 0.011 0.000 0.250 50 H C 0.783 176.099 175.328 -0.021 0.000 1.142 50 H CA 0.254 56.288 56.048 -0.024 0.000 1.165 50 H CB -2.347 27.404 29.762 -0.019 0.000 1.253 50 H HN 0.488 nan 8.280 nan 0.000 0.325 51 S N -0.645 115.104 115.700 0.082 0.000 2.586 51 S HA 0.456 4.933 4.470 0.012 0.000 0.274 51 S C 1.485 176.097 174.600 0.020 0.000 1.281 51 S CA -0.373 57.849 58.200 0.037 0.000 1.035 51 S CB 2.992 66.202 63.200 0.017 0.000 0.962 51 S HN 0.186 nan 8.310 nan 0.000 0.512 52 K N 2.231 122.637 120.400 0.009 0.000 2.002 52 K HA 0.182 4.509 4.320 0.012 0.000 0.209 52 K C 0.458 177.056 176.600 -0.003 0.000 1.048 52 K CA 1.553 57.839 56.287 -0.001 0.000 0.930 52 K CB -0.478 32.019 32.500 -0.004 0.000 0.714 52 K HN 0.942 nan 8.250 nan 0.000 0.438 53 A N 0.683 123.502 122.820 -0.002 0.000 2.414 53 A HA 0.290 4.617 4.320 0.012 0.000 0.286 53 A C -1.176 176.405 177.584 -0.004 0.000 1.073 53 A CA -0.689 51.346 52.037 -0.003 0.000 0.727 53 A CB 0.975 19.972 19.000 -0.005 0.000 1.215 53 A HN 0.270 nan 8.150 nan 0.000 0.430 54 Q N 1.883 121.681 119.800 -0.004 0.000 2.395 54 Q HA 0.056 4.403 4.340 0.012 0.000 0.271 54 Q C -0.400 175.592 176.000 -0.014 0.000 1.026 54 Q CA 0.016 55.814 55.803 -0.008 0.000 0.900 54 Q CB 0.420 29.153 28.738 -0.007 0.000 1.266 54 Q HN 0.769 nan 8.270 nan 0.000 0.430 55 N N 2.835 121.523 118.700 -0.020 0.000 2.405 55 N HA 0.025 4.772 4.740 0.012 0.000 0.260 55 N C -0.259 175.225 175.510 -0.043 0.000 1.152 55 N CA 0.058 53.091 53.050 -0.028 0.000 0.948 55 N CB 0.749 39.219 38.487 -0.028 0.000 1.111 55 N HN 0.584 nan 8.380 nan 0.000 0.485 56 T N -0.086 114.444 114.554 -0.041 0.000 2.868 56 T HA 0.245 4.602 4.350 0.012 0.000 0.292 56 T C 1.757 176.408 174.700 -0.082 0.000 1.028 56 T CA -0.543 61.526 62.100 -0.052 0.000 1.059 56 T CB 0.814 69.663 68.868 -0.031 0.000 0.991 56 T HN 0.300 nan 8.240 nan 0.000 0.531 57 I N 0.990 121.493 120.570 -0.112 0.000 2.286 57 I HA -0.103 4.074 4.170 0.012 0.000 0.245 57 I C 2.791 178.840 176.117 -0.114 0.000 1.104 57 I CA 0.958 62.157 61.300 -0.168 0.000 1.397 57 I CB -0.307 37.554 38.000 -0.232 0.000 1.072 57 I HN 0.656 nan 8.210 nan 0.000 0.417 58 M N 0.417 119.971 119.600 -0.077 0.000 2.213 58 M HA -0.240 4.247 4.480 0.012 0.000 0.263 58 M C 2.230 178.504 176.300 -0.042 0.000 1.062 58 M CA 1.739 57.008 55.300 -0.052 0.000 1.105 58 M CB -0.517 32.061 32.600 -0.037 0.000 1.385 58 M HN 0.299 nan 8.290 nan 0.000 0.417 59 E N -0.052 120.123 120.200 -0.042 0.000 2.107 59 E HA -0.151 4.206 4.350 0.012 0.000 0.191 59 E C 1.566 178.144 176.600 -0.037 0.000 0.982 59 E CA 0.857 57.237 56.400 -0.033 0.000 0.809 59 E CB 0.056 29.739 29.700 -0.029 0.000 0.756 59 E HN 0.484 nan 8.360 nan 0.000 0.459 60 M N -0.003 119.564 119.600 -0.054 0.000 2.494 60 M HA 0.181 4.668 4.480 0.012 0.000 0.232 60 M C 1.729 178.000 176.300 -0.048 0.000 1.137 60 M CA 0.147 55.416 55.300 -0.052 0.000 1.012 60 M CB 0.717 33.275 32.600 -0.071 0.000 1.567 60 M HN 0.162 nan 8.290 nan 0.000 0.486 61 A N 0.530 123.322 122.820 -0.047 0.000 1.897 61 A HA 0.071 4.398 4.320 0.012 0.000 0.215 61 A C 2.295 179.869 177.584 -0.017 0.000 1.181 61 A CA 1.781 53.798 52.037 -0.034 0.000 0.620 61 A CB -0.452 18.528 19.000 -0.034 0.000 0.821 61 A HN 0.467 nan 8.150 nan 0.000 0.443 62 A N -0.671 122.139 122.820 -0.017 0.000 1.975 62 A HA 0.121 4.448 4.320 0.012 0.000 0.215 62 A C 1.351 178.930 177.584 -0.009 0.000 1.170 62 A CA 1.054 53.085 52.037 -0.010 0.000 0.656 62 A CB -0.159 18.835 19.000 -0.010 0.000 0.821 62 A HN 0.343 nan 8.150 nan 0.000 0.449 63 E N -0.440 119.753 120.200 -0.012 0.000 2.424 63 E HA 0.501 4.858 4.350 0.012 0.000 0.237 63 E C 0.462 177.058 176.600 -0.007 0.000 1.381 63 E CA 0.573 56.967 56.400 -0.010 0.000 1.587 63 E CB 0.060 29.753 29.700 -0.013 0.000 1.398 63 E HN 0.523 nan 8.360 nan 0.000 0.439 64 A N -1.728 121.091 122.820 -0.003 0.000 2.642 64 A HA 0.467 4.795 4.320 0.012 0.000 0.164 64 A C 1.587 179.176 177.584 0.008 0.000 1.594 64 A CA 0.380 52.420 52.037 0.005 0.000 1.137 64 A CB -0.314 18.691 19.000 0.010 0.000 1.353 64 A HN 0.368 nan 8.150 nan 0.000 0.450 65 G N -0.283 108.520 108.800 0.004 0.000 4.526 65 G HA2 -0.223 3.744 3.960 0.012 0.000 0.217 65 G HA3 -0.223 3.744 3.960 0.012 0.000 0.217 65 G C 0.424 175.329 174.900 0.008 0.000 1.428 65 G CA 0.749 45.852 45.100 0.005 0.000 0.928 65 G HN 1.349 nan 8.290 nan 0.000 0.639 66 T N 1.650 116.214 114.554 0.015 0.000 2.797 66 T HA 0.531 4.888 4.350 0.012 0.000 0.279 66 T C 1.700 176.423 174.700 0.038 0.000 0.991 66 T CA 0.201 62.315 62.100 0.024 0.000 0.979 66 T CB 2.065 70.948 68.868 0.025 0.000 0.943 66 T HN 1.374 nan 8.240 nan 0.000 0.444 67 V N 0.552 120.494 119.914 0.046 0.000 2.568 67 V HA -0.123 4.004 4.120 0.012 0.000 0.253 67 V C 1.984 178.182 176.094 0.172 0.000 1.072 67 V CA 1.312 63.657 62.300 0.076 0.000 1.084 67 V CB -0.621 31.244 31.823 0.069 0.000 0.676 67 V HN 0.701 nan 8.190 nan 0.000 0.469 68 E N 1.052 121.328 120.200 0.127 0.000 2.265 68 E HA -0.188 4.169 4.350 0.012 0.000 0.196 68 E C 1.728 178.390 176.600 0.104 0.000 0.996 68 E CA 1.651 58.117 56.400 0.111 0.000 0.832 68 E CB -0.377 29.351 29.700 0.046 0.000 0.756 68 E HN 0.785 nan 8.360 nan 0.000 0.491 69 D N 0.043 120.501 120.400 0.096 0.000 2.317 69 D HA 0.007 4.654 4.640 0.012 0.000 0.211 69 D C 0.361 176.722 176.300 0.102 0.000 0.966 69 D CA 0.268 54.312 54.000 0.074 0.000 0.876 69 D CB 0.157 40.985 40.800 0.047 0.000 0.927 69 D HN 0.062 nan 8.370 nan 0.000 0.519 70 L N 0.764 122.095 121.223 0.180 0.000 2.418 70 L HA 0.272 4.619 4.340 0.012 0.000 0.265 70 L C 0.845 177.899 176.870 0.307 0.000 1.143 70 L CA -0.407 54.552 54.840 0.199 0.000 0.809 70 L CB 0.809 42.938 42.059 0.115 0.000 1.124 70 L HN -0.163 nan 8.230 nan 0.000 0.456 71 E N 0.293 120.625 120.200 0.221 0.000 2.803 71 E HA 0.340 4.697 4.350 0.012 0.000 0.250 71 E C 0.719 177.482 176.600 0.273 0.000 1.102 71 E CA -0.522 55.994 56.400 0.194 0.000 1.017 71 E CB 0.505 30.259 29.700 0.089 0.000 1.346 71 E HN 0.376 nan 8.360 nan 0.000 0.532 72 L N 0.390 121.708 121.223 0.158 0.000 2.249 72 L HA -0.009 4.338 4.340 0.012 0.000 0.207 72 L C 1.639 178.558 176.870 0.081 0.000 1.090 72 L CA 0.750 55.675 54.840 0.142 0.000 0.802 72 L CB -0.144 41.964 42.059 0.081 0.000 0.947 72 L HN 0.378 nan 8.230 nan 0.000 0.453 73 E N 0.706 120.939 120.200 0.054 0.000 2.016 73 E HA -0.206 4.151 4.350 0.012 0.000 0.190 73 E C 1.660 178.270 176.600 0.017 0.000 0.985 73 E CA 1.476 57.894 56.400 0.029 0.000 0.802 73 E CB -0.366 29.346 29.700 0.020 0.000 0.762 73 E HN 0.533 nan 8.360 nan 0.000 0.448 74 D N 0.026 120.437 120.400 0.017 0.000 2.263 74 D HA -0.119 4.528 4.640 0.012 0.000 0.208 74 D C 1.635 177.920 176.300 -0.025 0.000 0.971 74 D CA 0.580 54.579 54.000 -0.001 0.000 0.867 74 D CB -0.256 40.546 40.800 0.003 0.000 0.929 74 D HN 0.124 nan 8.370 nan 0.000 0.492 75 V N -0.720 119.173 119.914 -0.034 0.000 3.085 75 V HA 0.199 4.326 4.120 0.012 0.000 0.245 75 V C 0.251 176.314 176.094 -0.053 0.000 1.114 75 V CA 0.474 62.721 62.300 -0.090 0.000 1.108 75 V CB 0.159 31.851 31.823 -0.218 0.000 0.798 75 V HN 0.319 nan 8.190 nan 0.000 0.471 76 L N -1.015 120.204 121.223 -0.007 0.000 2.436 76 L HA 0.707 5.054 4.340 0.012 0.000 0.268 76 L C -0.998 175.879 176.870 0.012 0.000 0.974 76 L CA -0.451 54.393 54.840 0.006 0.000 0.826 76 L CB 1.805 43.882 42.059 0.030 0.000 1.291 76 L HN -0.168 nan 8.230 nan 0.000 0.406 77 K N 2.571 122.973 120.400 0.005 0.000 2.426 77 K HA 0.899 5.226 4.320 0.012 0.000 0.251 77 K C -1.117 175.483 176.600 -0.000 0.000 0.941 77 K CA -0.901 55.386 56.287 0.001 0.000 0.808 77 K CB 2.511 35.006 32.500 -0.008 0.000 1.265 77 K HN 0.890 nan 8.250 nan 0.000 0.432 78 A N 1.404 124.222 122.820 -0.004 0.000 2.260 78 A HA 0.615 4.942 4.320 0.012 0.000 0.314 78 A C 0.288 177.859 177.584 -0.022 0.000 1.257 78 A CA -0.235 51.797 52.037 -0.008 0.000 0.871 78 A CB 0.853 19.848 19.000 -0.009 0.000 1.166 78 A HN 0.844 nan 8.150 nan 0.000 0.522 79 G N 0.535 109.323 108.800 -0.019 0.000 3.372 79 G HA2 0.353 4.320 3.960 0.012 0.000 0.178 79 G HA3 0.353 4.320 3.960 0.012 0.000 0.178 79 G C 0.137 175.038 174.900 0.002 0.000 1.817 79 G CA -0.326 44.749 45.100 -0.042 0.000 0.996 79 G HN 0.797 nan 8.290 nan 0.000 0.559 80 Y N 0.999 121.248 120.300 -0.085 0.000 2.597 80 Y HA 0.327 4.884 4.550 0.011 0.000 0.336 80 Y C 1.359 177.256 175.900 -0.005 0.000 1.216 80 Y CA 0.772 58.857 58.100 -0.026 0.000 1.463 80 Y CB 0.676 39.161 38.460 0.042 0.000 1.303 80 Y HN 1.000 nan 8.280 nan 0.000 0.576 81 G N 3.207 111.581 108.800 -0.710 0.000 2.233 81 G HA2 -0.205 3.762 3.960 0.012 0.000 0.270 81 G HA3 -0.205 3.762 3.960 0.012 0.000 0.270 81 G C 0.877 175.624 174.900 -0.254 0.000 1.011 81 G CA 0.646 45.377 45.100 -0.615 0.000 0.762 81 G HN 2.159 nan 8.290 nan 0.000 0.511 82 G N -2.283 106.426 108.800 -0.152 0.000 2.305 82 G HA2 0.077 4.044 3.960 0.012 0.000 0.287 82 G HA3 0.077 4.044 3.960 0.012 0.000 0.287 82 G C 0.513 175.387 174.900 -0.043 0.000 1.036 82 G CA 0.883 45.938 45.100 -0.074 0.000 0.887 82 G HN 2.244 nan 8.290 nan 0.000 0.505 83 V N -2.912 116.981 119.914 -0.036 0.000 2.370 83 V HA 0.640 4.767 4.120 0.012 0.000 0.283 83 V C 0.439 176.545 176.094 0.019 0.000 1.023 83 V CA -1.691 60.613 62.300 0.006 0.000 0.857 83 V CB 1.552 33.386 31.823 0.019 0.000 0.985 83 V HN 0.252 nan 8.190 nan 0.000 0.443 84 K N 4.103 124.521 120.400 0.030 0.000 2.278 84 K HA 0.373 4.700 4.320 0.012 0.000 0.289 84 K C -0.496 176.122 176.600 0.031 0.000 1.080 84 K CA -0.273 56.032 56.287 0.029 0.000 0.934 84 K CB 0.459 32.982 32.500 0.038 0.000 1.093 84 K HN 0.825 nan 8.250 nan 0.000 0.459 85 C N 2.831 122.144 119.300 0.021 0.000 2.527 85 C HA 0.446 4.913 4.460 0.012 0.000 0.396 85 C C 0.376 175.372 174.990 0.010 0.000 1.289 85 C CA -0.882 58.145 59.018 0.015 0.000 2.047 85 C CB 0.272 28.019 27.740 0.011 0.000 2.568 85 C HN 0.602 nan 8.230 nan 0.000 0.573 86 V N 3.925 123.843 119.914 0.006 0.000 2.777 86 V HA 0.533 4.660 4.120 0.012 0.000 0.306 86 V C -1.193 174.897 176.094 -0.006 0.000 1.112 86 V CA -0.153 62.145 62.300 -0.004 0.000 0.917 86 V CB 1.881 33.708 31.823 0.006 0.000 1.018 86 V HN 0.910 nan 8.190 nan 0.000 0.426 87 E N 2.927 123.116 120.200 -0.020 0.000 2.199 87 E HA 0.431 4.788 4.350 0.012 0.000 0.269 87 E C 0.193 176.777 176.600 -0.027 0.000 0.899 87 E CA -0.094 56.300 56.400 -0.010 0.000 0.772 87 E CB 2.336 32.032 29.700 -0.008 0.000 1.155 87 E HN 0.717 nan 8.360 nan 0.000 0.408 88 S N 1.631 117.330 115.700 -0.002 0.000 2.355 88 S HA 0.100 4.577 4.470 0.012 0.000 0.216 88 S C 1.250 175.841 174.600 -0.016 0.000 1.037 88 S CA 1.404 59.596 58.200 -0.014 0.000 0.955 88 S CB -0.144 63.068 63.200 0.020 0.000 0.877 88 S HN 0.853 nan 8.310 nan 0.000 0.488 89 G N 0.497 109.305 108.800 0.013 0.000 2.143 89 G HA2 -0.127 3.840 3.960 0.012 0.000 0.249 89 G HA3 -0.127 3.840 3.960 0.012 0.000 0.249 89 G C 0.398 175.307 174.900 0.015 0.000 0.981 89 G CA 0.210 45.320 45.100 0.016 0.000 0.665 89 G HN 1.029 nan 8.290 nan 0.000 0.528 90 G N 0.721 109.523 108.800 0.003 0.000 2.380 90 G HA2 0.520 4.487 3.960 0.012 0.000 0.242 90 G HA3 0.520 4.487 3.960 0.012 0.000 0.242 90 G C -1.221 173.681 174.900 0.004 0.000 1.298 90 G CA 0.334 45.415 45.100 -0.032 0.000 0.878 90 G HN 0.456 nan 8.290 nan 0.000 0.542 91 P HA 0.322 nan 4.420 nan 0.000 0.330 91 P C -0.902 176.398 177.300 -0.001 0.000 1.274 91 P CA -0.742 62.347 63.100 -0.018 0.000 0.802 91 P CB 1.641 33.320 31.700 -0.035 0.000 1.384 92 E N 1.106 121.301 120.200 -0.007 0.000 2.052 92 E HA 0.228 4.585 4.350 0.012 0.000 0.283 92 E C -2.076 174.526 176.600 0.004 0.000 1.071 92 E CA -2.082 54.317 56.400 -0.002 0.000 0.851 92 E CB -0.160 29.536 29.700 -0.007 0.000 1.066 92 E HN 0.128 nan 8.360 nan 0.000 0.396 93 P HA 0.201 nan 4.420 nan 0.000 0.274 93 P C 0.309 177.620 177.300 0.018 0.000 1.291 93 P CA 0.256 63.368 63.100 0.021 0.000 0.815 93 P CB 0.709 32.424 31.700 0.026 0.000 0.897 94 G N 1.804 110.615 108.800 0.018 0.000 3.006 94 G HA2 -0.111 3.856 3.960 0.012 0.000 0.195 94 G HA3 -0.111 3.856 3.960 0.012 0.000 0.195 94 G C -0.395 174.511 174.900 0.011 0.000 1.034 94 G CA -0.354 44.756 45.100 0.017 0.000 0.807 94 G HN 0.443 nan 8.290 nan 0.000 0.469 95 V N 1.331 121.248 119.914 0.005 0.000 2.531 95 V HA 0.827 4.954 4.120 0.012 0.000 0.301 95 V C 0.739 176.828 176.094 -0.009 0.000 1.034 95 V CA 0.241 62.541 62.300 -0.000 0.000 0.865 95 V CB 0.724 32.546 31.823 -0.001 0.000 0.995 95 V HN 2.073 nan 8.190 nan 0.000 0.424 96 G N 2.563 111.355 108.800 -0.013 0.000 2.712 96 G HA2 -0.119 3.848 3.960 0.012 0.000 0.686 96 G HA3 -0.119 3.848 3.960 0.012 0.000 0.686 96 G C -0.282 174.589 174.900 -0.048 0.000 1.321 96 G CA -0.352 44.731 45.100 -0.028 0.000 0.813 96 G HN 1.263 nan 8.290 nan 0.000 0.599 97 C N 2.009 121.265 119.300 -0.073 0.000 2.527 97 C HA 0.694 5.161 4.460 0.012 0.000 0.396 97 C C 2.216 177.088 174.990 -0.198 0.000 1.289 97 C CA 0.713 59.652 59.018 -0.131 0.000 2.047 97 C CB 0.114 27.772 27.740 -0.137 0.000 2.568 97 C HN 2.081 nan 8.230 nan 0.000 0.573 98 A N 4.600 127.231 122.820 -0.314 0.000 1.858 98 A HA 0.059 4.386 4.320 0.012 0.000 0.216 98 A C 2.197 179.431 177.584 -0.584 0.000 1.190 98 A CA 2.105 53.865 52.037 -0.462 0.000 0.617 98 A CB -1.336 17.244 19.000 -0.700 0.000 0.827 98 A HN 1.328 nan 8.150 nan 0.000 0.443 99 G N -1.312 107.039 108.800 -0.748 0.000 2.443 99 G HA2 -0.175 3.792 3.960 0.012 0.000 0.219 99 G HA3 -0.175 3.792 3.960 0.012 0.000 0.219 99 G C 1.685 176.437 174.900 -0.246 0.000 1.131 99 G CA 0.830 45.619 45.100 -0.517 0.000 0.775 99 G HN 0.510 nan 8.290 nan 0.000 0.547 100 R N 0.191 120.573 120.500 -0.198 0.000 2.189 100 R HA 0.011 4.358 4.340 0.012 0.000 0.218 100 R C 2.646 178.893 176.300 -0.088 0.000 1.074 100 R CA 1.034 57.069 56.100 -0.109 0.000 0.991 100 R CB -0.325 29.924 30.300 -0.084 0.000 0.883 100 R HN 0.334 nan 8.270 nan 0.000 0.457 101 G N -0.224 108.508 108.800 -0.114 0.000 2.394 101 G HA2 -0.154 3.813 3.960 0.012 0.000 0.215 101 G HA3 -0.154 3.813 3.960 0.012 0.000 0.215 101 G C 1.338 176.200 174.900 -0.063 0.000 1.165 101 G CA 0.425 45.476 45.100 -0.081 0.000 0.784 101 G HN 0.158 nan 8.290 nan 0.000 0.535 102 V N 0.817 120.678 119.914 -0.089 0.000 2.332 102 V HA -0.165 3.962 4.120 0.012 0.000 0.248 102 V C 2.657 178.760 176.094 0.014 0.000 1.055 102 V CA 1.490 63.772 62.300 -0.031 0.000 1.038 102 V CB -0.343 31.447 31.823 -0.055 0.000 0.651 102 V HN 0.305 nan 8.190 nan 0.000 0.450 103 I N 0.950 121.513 120.570 -0.012 0.000 2.179 103 I HA -0.212 3.965 4.170 0.012 0.000 0.242 103 I C 2.712 178.847 176.117 0.030 0.000 1.088 103 I CA 2.367 63.674 61.300 0.011 0.000 1.357 103 I CB -0.579 37.411 38.000 -0.018 0.000 1.051 103 I HN 0.544 nan 8.210 nan 0.000 0.409 104 T N -1.677 112.886 114.554 0.015 0.000 2.962 104 T HA -0.010 4.347 4.350 0.012 0.000 0.270 104 T C 1.906 176.640 174.700 0.056 0.000 1.088 104 T CA 0.836 62.955 62.100 0.031 0.000 1.127 104 T CB -0.665 68.211 68.868 0.014 0.000 0.883 104 T HN 0.279 nan 8.240 nan 0.000 0.493 105 A N 2.400 125.242 122.820 0.038 0.000 1.897 105 A HA 0.150 4.477 4.320 0.012 0.000 0.215 105 A C 2.281 179.922 177.584 0.093 0.000 1.181 105 A CA 1.403 53.458 52.037 0.030 0.000 0.620 105 A CB -0.691 18.311 19.000 0.002 0.000 0.821 105 A HN 0.715 nan 8.150 nan 0.000 0.443 106 I N -1.976 118.665 120.570 0.118 0.000 2.546 106 I HA -0.078 4.099 4.170 0.012 0.000 0.255 106 I C 1.366 177.529 176.117 0.075 0.000 1.163 106 I CA 1.498 62.889 61.300 0.151 0.000 1.457 106 I CB -0.666 37.504 38.000 0.284 0.000 1.092 106 I HN 0.038 nan 8.210 nan 0.000 0.434 107 N N 0.852 119.603 118.700 0.086 0.000 2.381 107 N HA -0.158 4.589 4.740 0.012 0.000 0.182 107 N C 1.662 177.201 175.510 0.048 0.000 1.025 107 N CA 1.257 54.339 53.050 0.054 0.000 0.888 107 N CB -0.427 38.093 38.487 0.054 0.000 0.965 107 N HN 0.538 nan 8.380 nan 0.000 0.438 108 F N 1.550 121.458 119.950 -0.070 0.000 2.113 108 F HA -0.009 4.525 4.527 0.011 0.000 0.297 108 F C 1.904 177.623 175.800 -0.135 0.000 1.103 108 F CA 1.021 58.974 58.000 -0.079 0.000 1.248 108 F CB -0.240 38.726 39.000 -0.057 0.000 0.999 108 F HN -0.102 nan 8.300 nan 0.000 0.475 109 L N -0.046 121.217 121.223 0.066 0.000 2.291 109 L HA -0.103 4.244 4.340 0.012 0.000 0.214 109 L C 2.110 178.664 176.870 -0.527 0.000 1.120 109 L CA 1.160 55.867 54.840 -0.222 0.000 0.799 109 L CB -0.655 41.235 42.059 -0.283 0.000 0.925 109 L HN 0.154 nan 8.230 nan 0.000 0.446 110 E N 0.964 120.938 120.200 -0.376 0.000 2.285 110 E HA -0.156 4.201 4.350 0.012 0.000 0.194 110 E C 1.031 177.542 176.600 -0.147 0.000 0.997 110 E CA 0.561 56.823 56.400 -0.230 0.000 0.845 110 E CB 0.320 29.986 29.700 -0.057 0.000 0.782 110 E HN 0.576 nan 8.360 nan 0.000 0.491 111 E N -0.393 119.694 120.200 -0.189 0.000 2.815 111 E HA 0.298 4.655 4.350 0.012 0.000 0.211 111 E C -0.394 176.058 176.600 -0.246 0.000 1.004 111 E CA -0.218 56.074 56.400 -0.180 0.000 1.173 111 E CB 0.621 30.227 29.700 -0.158 0.000 1.163 111 E HN -0.031 nan 8.360 nan 0.000 0.449 112 E N -0.724 119.332 120.200 -0.240 0.000 2.445 112 E HA 0.396 4.753 4.350 0.012 0.000 0.279 112 E C -0.479 176.040 176.600 -0.136 0.000 1.018 112 E CA -0.838 55.429 56.400 -0.221 0.000 0.816 112 E CB 1.524 31.031 29.700 -0.321 0.000 1.356 112 E HN 0.205 nan 8.360 nan 0.000 0.462 113 G N 0.542 109.290 108.800 -0.086 0.000 3.452 113 G HA2 0.288 4.255 3.960 0.012 0.000 0.258 113 G HA3 0.288 4.255 3.960 0.012 0.000 0.258 113 G C 0.559 175.453 174.900 -0.010 0.000 1.305 113 G CA 0.607 45.685 45.100 -0.036 0.000 1.514 113 G HN 0.431 nan 8.290 nan 0.000 0.593 114 A N 0.206 123.007 122.820 -0.031 0.000 1.850 114 A HA 0.143 4.470 4.320 0.012 0.000 0.212 114 A C 1.852 179.518 177.584 0.137 0.000 1.208 114 A CA 0.674 52.719 52.037 0.013 0.000 0.609 114 A CB -0.448 18.515 19.000 -0.063 0.000 0.860 114 A HN 0.495 nan 8.150 nan 0.000 0.448 115 Y N -0.213 120.101 120.300 0.024 0.000 2.133 115 Y HA -0.074 4.484 4.550 0.013 0.000 0.287 115 Y C 1.399 177.300 175.900 0.002 0.000 1.134 115 Y CA 0.692 58.804 58.100 0.020 0.000 1.133 115 Y CB -0.039 38.440 38.460 0.032 0.000 0.987 115 Y HN 0.341 nan 8.280 nan 0.000 0.502 116 E N 1.960 122.268 120.200 0.179 0.000 1.985 116 E HA -0.006 4.351 4.350 0.012 0.000 0.268 116 E C -1.039 175.591 176.600 0.051 0.000 1.219 116 E CA -0.006 56.444 56.400 0.084 0.000 0.942 116 E CB -0.015 29.720 29.700 0.058 0.000 1.045 116 E HN 0.257 nan 8.360 nan 0.000 0.413 117 D N 1.688 122.112 120.400 0.040 0.000 2.851 117 D HA -0.021 4.626 4.640 0.012 0.000 0.339 117 D C -1.120 175.182 176.300 0.003 0.000 1.347 117 D CA -0.380 53.633 54.000 0.022 0.000 0.888 117 D CB 1.020 41.840 40.800 0.033 0.000 1.431 117 D HN 0.501 nan 8.370 nan 0.000 0.509 118 D N 1.223 121.620 120.400 -0.005 0.000 3.038 118 D HA 0.133 4.780 4.640 0.012 0.000 0.243 118 D C 0.181 176.462 176.300 -0.032 0.000 1.245 118 D CA -0.048 53.940 54.000 -0.020 0.000 0.871 118 D CB -0.338 40.452 40.800 -0.017 0.000 1.089 118 D HN 0.146 nan 8.370 nan 0.000 0.464 119 L N 0.373 121.575 121.223 -0.036 0.000 2.334 119 L HA 0.218 4.565 4.340 0.012 0.000 0.277 119 L C 1.115 177.903 176.870 -0.137 0.000 1.075 119 L CA -0.582 54.225 54.840 -0.054 0.000 0.804 119 L CB 1.535 43.583 42.059 -0.019 0.000 1.174 119 L HN -0.130 nan 8.230 nan 0.000 0.438 120 D N 1.737 122.014 120.400 -0.205 0.000 2.323 120 D HA 0.152 4.799 4.640 0.012 0.000 0.218 120 D C -0.181 175.638 176.300 -0.801 0.000 0.973 120 D CA 1.156 54.850 54.000 -0.510 0.000 0.890 120 D CB 0.623 41.089 40.800 -0.556 0.000 1.011 120 D HN 0.184 nan 8.370 nan 0.000 0.499 121 F N -0.011 119.889 119.950 -0.083 0.000 2.613 121 F HA 0.439 4.971 4.527 0.010 0.000 0.310 121 F C -0.545 175.104 175.800 -0.251 0.000 1.085 121 F CA -1.166 56.699 58.000 -0.226 0.000 0.945 121 F CB 2.355 41.175 39.000 -0.300 0.000 1.298 121 F HN -0.435 nan 8.300 nan 0.000 0.455 122 V N 2.046 121.836 119.914 -0.206 0.000 2.638 122 V HA 0.478 4.605 4.120 0.012 0.000 0.306 122 V C -1.304 174.509 176.094 -0.469 0.000 1.052 122 V CA -0.917 61.235 62.300 -0.245 0.000 0.885 122 V CB 2.047 33.741 31.823 -0.215 0.000 0.999 122 V HN 0.514 nan 8.190 nan 0.000 0.424 123 F N 3.394 123.229 119.950 -0.192 0.000 2.477 123 F HA 0.581 5.114 4.527 0.010 0.000 0.335 123 F C -0.506 175.134 175.800 -0.266 0.000 1.130 123 F CA -0.670 57.255 58.000 -0.125 0.000 0.948 123 F CB 1.670 40.637 39.000 -0.055 0.000 1.154 123 F HN 0.396 nan 8.300 nan 0.000 0.439 124 Y N 2.139 122.582 120.300 0.239 0.000 2.700 124 Y HA 0.162 4.719 4.550 0.011 0.000 0.333 124 Y C 0.358 176.299 175.900 0.069 0.000 1.036 124 Y CA -0.855 57.329 58.100 0.141 0.000 1.287 124 Y CB 0.314 38.849 38.460 0.125 0.000 1.132 124 Y HN 0.456 nan 8.280 nan 0.000 0.510 125 D N 3.485 123.958 120.400 0.121 0.000 2.346 125 D HA 0.237 4.884 4.640 0.012 0.000 0.260 125 D C -1.003 175.284 176.300 -0.022 0.000 1.252 125 D CA 0.548 54.566 54.000 0.030 0.000 0.895 125 D CB 0.910 41.717 40.800 0.012 0.000 1.097 125 D HN 0.413 nan 8.370 nan 0.000 0.489 126 V N 4.965 124.776 119.914 -0.172 0.000 3.077 126 V HA 0.413 4.540 4.120 0.012 0.000 0.299 126 V C -1.085 174.729 176.094 -0.466 0.000 1.276 126 V CA -0.884 61.249 62.300 -0.278 0.000 0.993 126 V CB 2.131 33.792 31.823 -0.269 0.000 1.076 126 V HN 0.415 nan 8.190 nan 0.000 0.434 127 L N 3.621 124.507 121.223 -0.562 0.000 2.439 127 L HA 1.094 5.441 4.340 0.012 0.000 0.259 127 L C 0.327 176.963 176.870 -0.390 0.000 1.129 127 L CA 0.464 54.991 54.840 -0.522 0.000 0.803 127 L CB 1.284 42.946 42.059 -0.662 0.000 1.161 127 L HN 1.013 nan 8.230 nan 0.000 0.462 128 G N 0.703 109.407 108.800 -0.159 0.000 2.532 128 G HA2 0.386 4.353 3.960 0.012 0.000 0.300 128 G HA3 0.386 4.353 3.960 0.012 0.000 0.300 128 G C -0.947 173.964 174.900 0.018 0.000 1.911 128 G CA -0.285 44.832 45.100 0.028 0.000 0.948 128 G HN 0.689 nan 8.290 nan 0.000 0.453 129 D N 0.406 120.793 120.400 -0.022 0.000 2.735 129 D HA 0.133 4.781 4.640 0.012 0.000 0.267 129 D C 1.163 177.521 176.300 0.097 0.000 1.081 129 D CA 0.544 54.571 54.000 0.044 0.000 0.980 129 D CB 0.359 41.170 40.800 0.019 0.000 1.129 129 D HN 0.302 nan 8.370 nan 0.000 0.459 130 V N 2.018 121.975 119.914 0.071 0.000 2.383 130 V HA 0.326 4.453 4.120 0.012 0.000 0.275 130 V C -0.250 175.918 176.094 0.124 0.000 1.036 130 V CA -0.634 61.733 62.300 0.113 0.000 0.889 130 V CB 1.685 33.577 31.823 0.115 0.000 0.985 130 V HN -0.068 nan 8.190 nan 0.000 0.459 131 V N 5.026 125.024 119.914 0.140 0.000 2.275 131 V HA 0.287 4.414 4.120 0.012 0.000 0.272 131 V C 0.341 176.546 176.094 0.185 0.000 1.028 131 V CA -0.607 61.805 62.300 0.187 0.000 0.810 131 V CB 0.640 32.541 31.823 0.129 0.000 1.043 131 V HN 1.072 nan 8.190 nan 0.000 0.453 132 C N 1.971 121.419 119.300 0.247 0.000 2.325 132 C HA 0.797 5.264 4.460 0.012 0.000 0.370 132 C C 2.114 177.213 174.990 0.182 0.000 1.217 132 C CA 0.149 59.284 59.018 0.195 0.000 2.254 132 C CB 0.790 28.649 27.740 0.198 0.000 2.282 132 C HN 0.846 nan 8.230 nan 0.000 0.564 133 G N 0.643 109.521 108.800 0.131 0.000 2.503 133 G HA2 0.010 3.977 3.960 0.012 0.000 0.221 133 G HA3 0.010 3.977 3.960 0.012 0.000 0.221 133 G C 1.426 176.368 174.900 0.070 0.000 1.131 133 G CA 1.284 46.453 45.100 0.115 0.000 0.756 133 G HN 1.256 nan 8.290 nan 0.000 0.572 134 G N -0.211 108.605 108.800 0.027 0.000 2.434 134 G HA2 -0.187 3.780 3.960 0.012 0.000 0.214 134 G HA3 -0.187 3.780 3.960 0.012 0.000 0.214 134 G C 1.452 176.280 174.900 -0.121 0.000 1.202 134 G CA 0.525 45.563 45.100 -0.103 0.000 0.788 134 G HN 0.512 nan 8.290 nan 0.000 0.539 135 W N 0.765 122.112 121.300 0.078 0.000 3.077 135 W HA 0.485 5.152 4.660 0.011 0.000 0.245 135 W C 1.908 178.528 176.519 0.168 0.000 1.316 135 W CA 0.042 57.454 57.345 0.111 0.000 1.537 135 W CB 0.475 30.005 29.460 0.116 0.000 1.131 135 W HN 0.275 nan 8.180 nan 0.000 0.695 136 A N -0.532 122.451 122.820 0.271 0.000 2.637 136 A HA 0.279 4.606 4.320 0.012 0.000 0.293 136 A C 1.150 178.725 177.584 -0.014 0.000 1.216 136 A CA -0.315 51.813 52.037 0.152 0.000 0.956 136 A CB -0.254 18.829 19.000 0.137 0.000 1.174 136 A HN 0.256 nan 8.150 nan 0.000 0.525 137 M N 0.434 120.039 119.600 0.008 0.000 2.509 137 M HA 0.088 4.575 4.480 0.012 0.000 0.250 137 M C -1.035 175.200 176.300 -0.108 0.000 1.132 137 M CA 0.303 55.554 55.300 -0.082 0.000 1.080 137 M CB 0.213 32.781 32.600 -0.053 0.000 1.408 137 M HN 0.226 nan 8.290 nan 0.000 0.484 138 P HA -0.014 nan 4.420 nan 0.000 0.241 138 P C 0.994 178.171 177.300 -0.205 0.000 1.191 138 P CA 1.102 64.118 63.100 -0.140 0.000 0.771 138 P CB -0.102 31.504 31.700 -0.156 0.000 0.929 139 I N -0.590 119.821 120.570 -0.265 0.000 2.852 139 I HA 0.018 4.195 4.170 0.012 0.000 0.264 139 I C 2.867 178.540 176.117 -0.740 0.000 1.179 139 I CA 0.271 61.325 61.300 -0.411 0.000 1.480 139 I CB -0.363 37.391 38.000 -0.411 0.000 1.111 139 I HN -0.130 nan 8.210 nan 0.000 0.441 140 R N 1.454 121.474 120.500 -0.801 0.000 2.073 140 R HA -0.087 4.260 4.340 0.012 0.000 0.234 140 R C 0.978 177.135 176.300 -0.238 0.000 1.134 140 R CA 1.102 56.821 56.100 -0.634 0.000 0.952 140 R CB 0.191 30.337 30.300 -0.256 0.000 0.850 140 R HN 0.229 nan 8.270 nan 0.000 0.433 141 E N 0.259 120.349 120.200 -0.184 0.000 2.405 141 E HA 0.022 4.379 4.350 0.012 0.000 0.253 141 E C -0.497 176.037 176.600 -0.111 0.000 1.257 141 E CA -0.233 56.107 56.400 -0.100 0.000 0.960 141 E CB 0.366 30.022 29.700 -0.072 0.000 1.077 141 E HN 0.274 nan 8.360 nan 0.000 0.512 142 N N 1.206 119.864 118.700 -0.070 0.000 3.170 142 N HA 0.047 4.794 4.740 0.012 0.000 0.305 142 N C 0.191 175.645 175.510 -0.094 0.000 1.499 142 N CA -0.055 52.951 53.050 -0.073 0.000 1.110 142 N CB 0.324 38.788 38.487 -0.038 0.000 1.390 142 N HN 0.052 nan 8.380 nan 0.000 0.508 143 K N -0.267 120.038 120.400 -0.158 0.000 2.348 143 K HA 0.159 4.486 4.320 0.012 0.000 0.194 143 K C 0.647 177.054 176.600 -0.321 0.000 1.052 143 K CA 0.176 56.295 56.287 -0.279 0.000 1.004 143 K CB 0.680 32.934 32.500 -0.409 0.000 0.873 143 K HN 0.136 nan 8.250 nan 0.000 0.523 144 A N 2.081 124.776 122.820 -0.208 0.000 3.215 144 A HA 0.182 4.509 4.320 0.012 0.000 0.269 144 A C 0.934 178.481 177.584 -0.061 0.000 1.517 144 A CA -0.247 51.719 52.037 -0.119 0.000 1.221 144 A CB 0.134 19.061 19.000 -0.121 0.000 1.160 144 A HN -0.027 nan 8.150 nan 0.000 0.620 145 Q N 0.927 120.709 119.800 -0.030 0.000 1.990 145 Q HA -0.047 4.300 4.340 0.012 0.000 0.200 145 Q C 0.099 176.097 176.000 -0.004 0.000 0.980 145 Q CA 1.647 57.444 55.803 -0.011 0.000 0.832 145 Q CB 0.072 28.815 28.738 0.009 0.000 0.897 145 Q HN 0.791 nan 8.270 nan 0.000 0.427 146 E N 0.165 120.391 120.200 0.043 0.000 2.129 146 E HA 0.397 4.754 4.350 0.012 0.000 0.268 146 E C -0.787 175.833 176.600 0.034 0.000 0.900 146 E CA -0.188 56.218 56.400 0.010 0.000 0.755 146 E CB 1.606 31.415 29.700 0.182 0.000 1.117 146 E HN 0.157 nan 8.360 nan 0.000 0.410 147 I N 3.604 124.091 120.570 -0.139 0.000 2.378 147 I HA 0.296 4.473 4.170 0.012 0.000 0.291 147 I C -1.017 175.000 176.117 -0.168 0.000 0.992 147 I CA -0.820 60.469 61.300 -0.019 0.000 1.154 147 I CB 0.793 38.759 38.000 -0.056 0.000 1.315 147 I HN 0.475 nan 8.210 nan 0.000 0.448 148 Y N 6.316 126.707 120.300 0.152 0.000 2.331 148 Y HA 0.488 5.044 4.550 0.009 0.000 0.334 148 Y C 0.029 176.009 175.900 0.134 0.000 0.960 148 Y CA -0.639 57.536 58.100 0.126 0.000 1.130 148 Y CB 1.665 40.204 38.460 0.132 0.000 1.164 148 Y HN 0.350 nan 8.280 nan 0.000 0.458 149 I N 4.722 125.426 120.570 0.224 0.000 2.297 149 I HA 0.253 4.430 4.170 0.012 0.000 0.291 149 I C -0.520 175.673 176.117 0.127 0.000 1.033 149 I CA -0.768 60.631 61.300 0.165 0.000 1.253 149 I CB 0.673 38.733 38.000 0.100 0.000 1.396 149 I HN 0.277 nan 8.210 nan 0.000 0.476 150 V N 6.414 126.391 119.914 0.106 0.000 2.530 150 V HA 0.333 4.460 4.120 0.012 0.000 0.282 150 V C 0.328 176.443 176.094 0.034 0.000 1.048 150 V CA -0.213 62.120 62.300 0.055 0.000 0.997 150 V CB 0.773 32.615 31.823 0.032 0.000 0.987 150 V HN 1.045 nan 8.190 nan 0.000 0.477 151 C N 2.312 121.620 119.300 0.013 0.000 3.293 151 C HA 0.974 5.441 4.460 0.012 0.000 0.362 151 C C -0.290 174.691 174.990 -0.015 0.000 1.539 151 C CA -0.294 58.728 59.018 0.005 0.000 1.201 151 C CB 1.335 29.085 27.740 0.017 0.000 1.770 151 C HN 1.003 nan 8.230 nan 0.000 0.440 152 S N -0.942 114.751 115.700 -0.011 0.000 2.638 152 S HA 0.736 5.213 4.470 0.012 0.000 0.274 152 S C -0.231 174.362 174.600 -0.011 0.000 1.157 152 S CA 0.176 58.367 58.200 -0.015 0.000 0.826 152 S CB 0.959 64.145 63.200 -0.024 0.000 1.139 152 S HN 2.364 nan 8.310 nan 0.000 0.474 153 G N 0.549 109.343 108.800 -0.011 0.000 3.101 153 G HA2 0.462 4.429 3.960 0.012 0.000 0.272 153 G HA3 0.462 4.429 3.960 0.012 0.000 0.272 153 G C -0.177 174.714 174.900 -0.014 0.000 0.801 153 G CA -0.088 44.991 45.100 -0.034 0.000 1.978 153 G HN 0.696 nan 8.290 nan 0.000 0.591 154 E N 2.600 122.796 120.200 -0.006 0.000 2.372 154 E HA 0.161 4.518 4.350 0.012 0.000 0.279 154 E C 0.647 177.258 176.600 0.019 0.000 0.946 154 E CA -0.874 55.530 56.400 0.006 0.000 0.769 154 E CB 1.423 31.126 29.700 0.005 0.000 1.230 154 E HN 0.008 nan 8.360 nan 0.000 0.442 155 M N 2.482 122.096 119.600 0.023 0.000 2.226 155 M HA -0.185 4.302 4.480 0.012 0.000 0.257 155 M C 1.420 177.762 176.300 0.070 0.000 1.070 155 M CA 2.217 57.540 55.300 0.038 0.000 1.087 155 M CB -0.562 32.043 32.600 0.009 0.000 1.278 155 M HN 0.657 nan 8.290 nan 0.000 0.426 156 M N -1.270 118.357 119.600 0.045 0.000 2.514 156 M HA 0.098 4.585 4.480 0.012 0.000 0.258 156 M C 2.120 178.478 176.300 0.097 0.000 1.119 156 M CA 1.078 56.424 55.300 0.077 0.000 1.111 156 M CB -1.799 30.808 32.600 0.013 0.000 1.390 156 M HN 0.354 nan 8.290 nan 0.000 0.475 157 A N 0.091 122.945 122.820 0.058 0.000 1.968 157 A HA -0.058 4.269 4.320 0.012 0.000 0.217 157 A C 2.245 179.860 177.584 0.052 0.000 1.169 157 A CA 1.199 53.262 52.037 0.043 0.000 0.638 157 A CB -0.342 18.668 19.000 0.017 0.000 0.812 157 A HN 0.427 nan 8.150 nan 0.000 0.446 158 M N -2.678 116.957 119.600 0.059 0.000 2.248 158 M HA 0.006 4.493 4.480 0.012 0.000 0.265 158 M C 2.198 178.541 176.300 0.072 0.000 1.079 158 M CA 1.360 56.689 55.300 0.048 0.000 1.150 158 M CB -0.351 32.270 32.600 0.036 0.000 1.366 158 M HN 0.582 nan 8.290 nan 0.000 0.433 159 Y N 1.205 121.504 120.300 -0.002 0.000 2.181 159 Y HA -0.236 4.321 4.550 0.012 0.000 0.288 159 Y C 2.378 178.282 175.900 0.007 0.000 1.146 159 Y CA 1.744 59.846 58.100 0.003 0.000 1.164 159 Y CB -0.303 38.159 38.460 0.004 0.000 0.982 159 Y HN 0.171 nan 8.280 nan 0.000 0.515 160 A N 0.795 123.704 122.820 0.148 0.000 1.873 160 A HA -0.238 4.089 4.320 0.012 0.000 0.218 160 A C 2.447 180.023 177.584 -0.014 0.000 1.193 160 A CA 2.347 54.424 52.037 0.067 0.000 0.629 160 A CB -1.681 17.372 19.000 0.089 0.000 0.826 160 A HN 0.655 nan 8.150 nan 0.000 0.447 161 A N 0.390 123.210 122.820 -0.001 0.000 1.917 161 A HA -0.277 4.050 4.320 0.012 0.000 0.219 161 A C 2.086 179.637 177.584 -0.056 0.000 1.182 161 A CA 2.039 54.070 52.037 -0.011 0.000 0.633 161 A CB -0.830 18.171 19.000 0.002 0.000 0.819 161 A HN 0.753 nan 8.150 nan 0.000 0.448 162 N N 0.011 118.651 118.700 -0.101 0.000 2.188 162 N HA -0.159 4.588 4.740 0.012 0.000 0.184 162 N C 1.457 176.868 175.510 -0.165 0.000 1.018 162 N CA 1.618 54.586 53.050 -0.136 0.000 0.858 162 N CB -0.476 37.904 38.487 -0.177 0.000 0.989 162 N HN 0.670 nan 8.380 nan 0.000 0.426 163 N N 0.374 118.943 118.700 -0.217 0.000 2.331 163 N HA -0.007 4.740 4.740 0.012 0.000 0.180 163 N C 1.874 177.330 175.510 -0.091 0.000 1.019 163 N CA 0.464 53.409 53.050 -0.175 0.000 0.881 163 N CB 0.149 38.513 38.487 -0.204 0.000 0.972 163 N HN 0.310 nan 8.380 nan 0.000 0.435 164 I N 0.686 121.211 120.570 -0.075 0.000 2.315 164 I HA -0.194 3.983 4.170 0.012 0.000 0.248 164 I C 2.060 178.101 176.117 -0.126 0.000 1.117 164 I CA 0.916 62.155 61.300 -0.102 0.000 1.404 164 I CB -0.060 37.897 38.000 -0.071 0.000 1.071 164 I HN 0.012 nan 8.210 nan 0.000 0.419 165 S N 0.346 115.989 115.700 -0.096 0.000 2.428 165 S HA -0.095 4.382 4.470 0.012 0.000 0.230 165 S C 1.875 176.433 174.600 -0.069 0.000 1.014 165 S CA 0.862 59.012 58.200 -0.083 0.000 0.957 165 S CB -0.098 63.060 63.200 -0.070 0.000 0.784 165 S HN 0.363 nan 8.310 nan 0.000 0.499 166 K N 0.768 121.124 120.400 -0.072 0.000 2.209 166 K HA -0.043 4.284 4.320 0.012 0.000 0.204 166 K C 2.115 178.698 176.600 -0.029 0.000 1.048 166 K CA 1.084 57.338 56.287 -0.055 0.000 0.940 166 K CB -0.292 32.170 32.500 -0.063 0.000 0.729 166 K HN 0.419 nan 8.250 nan 0.000 0.451 167 G N 0.805 109.590 108.800 -0.025 0.000 2.623 167 G HA2 -0.096 3.871 3.960 0.012 0.000 0.214 167 G HA3 -0.096 3.871 3.960 0.012 0.000 0.214 167 G C 1.346 176.280 174.900 0.057 0.000 1.138 167 G CA 0.006 45.124 45.100 0.031 0.000 0.794 167 G HN 0.054 nan 8.290 nan 0.000 0.535 168 I N 1.037 121.598 120.570 -0.016 0.000 2.500 168 I HA -0.041 4.136 4.170 0.012 0.000 0.252 168 I C 2.791 178.919 176.117 0.019 0.000 1.142 168 I CA 0.468 61.763 61.300 -0.007 0.000 1.451 168 I CB -1.078 36.889 38.000 -0.055 0.000 1.093 168 I HN -0.008 nan 8.210 nan 0.000 0.430 169 V N 1.495 121.405 119.914 -0.007 0.000 2.252 169 V HA -0.332 3.795 4.120 0.012 0.000 0.249 169 V C 2.686 178.756 176.094 -0.040 0.000 1.056 169 V CA 2.121 64.407 62.300 -0.024 0.000 1.022 169 V CB -0.711 31.091 31.823 -0.035 0.000 0.641 169 V HN 0.296 nan 8.190 nan 0.000 0.445 170 K N -0.547 119.817 120.400 -0.060 0.000 2.009 170 K HA -0.158 4.169 4.320 0.012 0.000 0.210 170 K C 1.682 178.118 176.600 -0.273 0.000 1.049 170 K CA 1.926 58.088 56.287 -0.207 0.000 0.929 170 K CB -0.366 31.957 32.500 -0.296 0.000 0.714 170 K HN 0.617 nan 8.250 nan 0.000 0.440 171 Y N -0.587 119.690 120.300 -0.037 0.000 2.493 171 Y HA 0.319 4.875 4.550 0.011 0.000 0.275 171 Y C 1.504 177.382 175.900 -0.036 0.000 1.183 171 Y CA 0.046 58.126 58.100 -0.035 0.000 1.258 171 Y CB 0.042 38.480 38.460 -0.038 0.000 1.108 171 Y HN 0.082 nan 8.280 nan 0.000 0.521 172 A N 1.160 124.020 122.820 0.067 0.000 1.933 172 A HA -0.284 4.043 4.320 0.012 0.000 0.218 172 A C 1.947 179.541 177.584 0.017 0.000 1.175 172 A CA 2.189 54.244 52.037 0.029 0.000 0.628 172 A CB -0.776 18.226 19.000 0.002 0.000 0.814 172 A HN 0.709 nan 8.150 nan 0.000 0.444 173 N N 0.527 119.231 118.700 0.006 0.000 2.135 173 N HA -0.107 4.640 4.740 0.012 0.000 0.186 173 N C 1.116 176.634 175.510 0.012 0.000 1.027 173 N CA 1.429 54.479 53.050 0.000 0.000 0.849 173 N CB -0.611 37.867 38.487 -0.015 0.000 1.002 173 N HN 0.336 nan 8.380 nan 0.000 0.425 174 S N -1.002 114.714 115.700 0.027 0.000 2.815 174 S HA 0.591 5.068 4.470 0.012 0.000 0.254 174 S C 0.448 175.080 174.600 0.054 0.000 1.197 174 S CA -0.368 57.856 58.200 0.041 0.000 1.216 174 S CB -0.720 62.510 63.200 0.051 0.000 0.871 174 S HN 0.725 nan 8.310 nan 0.000 0.473 175 G N 0.687 109.508 108.800 0.035 0.000 2.333 175 G HA2 0.202 4.169 3.960 0.012 0.000 0.330 175 G HA3 0.202 4.169 3.960 0.012 0.000 0.330 175 G C -0.218 174.689 174.900 0.013 0.000 1.465 175 G CA -0.445 44.669 45.100 0.023 0.000 0.996 175 G HN 0.756 nan 8.290 nan 0.000 0.655 176 S N -1.006 114.694 115.700 -0.000 0.000 2.967 176 S HA 0.308 4.785 4.470 0.012 0.000 0.254 176 S C 0.901 175.491 174.600 -0.017 0.000 1.089 176 S CA 0.403 58.598 58.200 -0.007 0.000 1.183 176 S CB -0.673 62.522 63.200 -0.009 0.000 0.848 176 S HN 2.008 nan 8.310 nan 0.000 0.477 177 V N -0.112 119.793 119.914 -0.015 0.000 2.427 177 V HA 0.623 4.750 4.120 0.012 0.000 0.268 177 V C 0.033 176.104 176.094 -0.039 0.000 1.046 177 V CA -0.758 61.522 62.300 -0.033 0.000 0.970 177 V CB 0.086 31.889 31.823 -0.033 0.000 1.001 177 V HN 0.345 nan 8.190 nan 0.000 0.476 178 R N 3.821 124.287 120.500 -0.057 0.000 2.892 178 R HA 0.645 4.992 4.340 0.012 0.000 0.265 178 R C -1.137 175.091 176.300 -0.120 0.000 1.025 178 R CA -1.101 54.954 56.100 -0.075 0.000 0.982 178 R CB 2.260 32.520 30.300 -0.068 0.000 1.185 178 R HN 0.766 nan 8.270 nan 0.000 0.484 179 L N 1.405 122.549 121.223 -0.132 0.000 2.264 179 L HA 0.401 4.748 4.340 0.012 0.000 0.287 179 L C 0.992 177.710 176.870 -0.252 0.000 1.039 179 L CA 0.301 55.033 54.840 -0.179 0.000 0.829 179 L CB 1.228 43.216 42.059 -0.117 0.000 1.211 179 L HN 0.843 nan 8.230 nan 0.000 0.427 180 G N 3.326 111.816 108.800 -0.517 0.000 2.464 180 G HA2 0.349 4.316 3.960 0.012 0.000 0.214 180 G HA3 0.349 4.316 3.960 0.012 0.000 0.214 180 G C 0.472 175.171 174.900 -0.335 0.000 1.218 180 G CA 0.739 45.438 45.100 -0.669 0.000 0.794 180 G HN 0.955 nan 8.290 nan 0.000 0.542 181 G N -1.718 106.911 108.800 -0.285 0.000 2.650 181 G HA2 0.527 4.494 3.960 0.012 0.000 0.310 181 G HA3 0.527 4.494 3.960 0.012 0.000 0.310 181 G C -1.955 173.018 174.900 0.121 0.000 1.270 181 G CA -0.829 44.309 45.100 0.063 0.000 0.810 181 G HN 0.307 nan 8.290 nan 0.000 0.493 182 L N 0.762 122.075 121.223 0.149 0.000 2.410 182 L HA 0.531 4.878 4.340 0.012 0.000 0.270 182 L C -0.928 176.023 176.870 0.135 0.000 0.983 182 L CA -0.945 53.969 54.840 0.125 0.000 0.822 182 L CB 2.157 44.258 42.059 0.071 0.000 1.285 182 L HN 0.274 nan 8.230 nan 0.000 0.409 183 I N 1.867 122.508 120.570 0.117 0.000 2.354 183 I HA 0.205 4.382 4.170 0.012 0.000 0.292 183 I C -0.091 176.037 176.117 0.018 0.000 0.989 183 I CA -0.549 60.794 61.300 0.073 0.000 1.188 183 I CB 1.477 39.509 38.000 0.054 0.000 1.342 183 I HN 0.580 nan 8.210 nan 0.000 0.457 184 C N 7.325 126.616 119.300 -0.014 0.000 2.239 184 C HA 0.332 4.799 4.460 0.012 0.000 0.325 184 C C 0.432 175.252 174.990 -0.283 0.000 1.231 184 C CA -0.547 58.435 59.018 -0.061 0.000 1.652 184 C CB -0.885 26.920 27.740 0.108 0.000 2.284 184 C HN 0.874 nan 8.230 nan 0.000 0.499 185 N N 4.181 122.750 118.700 -0.218 0.000 2.426 185 N HA 0.132 4.879 4.740 0.012 0.000 0.257 185 N C -0.198 175.145 175.510 -0.277 0.000 1.002 185 N CA -0.035 52.849 53.050 -0.278 0.000 0.942 185 N CB 0.806 39.206 38.487 -0.146 0.000 1.112 185 N HN 0.719 nan 8.380 nan 0.000 0.499 186 S N 2.477 117.908 115.700 -0.447 0.000 2.525 186 S HA 0.083 4.560 4.470 0.012 0.000 0.285 186 S C 1.262 175.783 174.600 -0.132 0.000 1.283 186 S CA -0.182 57.829 58.200 -0.314 0.000 1.072 186 S CB 0.688 63.636 63.200 -0.419 0.000 0.867 186 S HN 0.603 nan 8.310 nan 0.000 0.492 187 R N 3.096 123.564 120.500 -0.053 0.000 2.140 187 R HA 0.280 4.627 4.340 0.012 0.000 0.213 187 R C 1.093 177.396 176.300 0.006 0.000 1.059 187 R CA 0.858 56.947 56.100 -0.018 0.000 1.000 187 R CB -0.218 30.081 30.300 -0.001 0.000 0.910 187 R HN 0.860 nan 8.270 nan 0.000 0.455 188 N N -1.181 117.544 118.700 0.042 0.000 2.968 188 N HA -0.144 4.603 4.740 0.012 0.000 0.199 188 N C -0.977 174.573 175.510 0.066 0.000 0.935 188 N CA 1.217 54.307 53.050 0.065 0.000 1.036 188 N CB -1.400 37.109 38.487 0.037 0.000 1.008 188 N HN 0.382 nan 8.380 nan 0.000 0.568 189 T N 0.184 114.772 114.554 0.057 0.000 2.923 189 T HA -0.009 4.348 4.350 0.012 0.000 0.304 189 T C 1.157 175.895 174.700 0.063 0.000 1.044 189 T CA 0.528 62.659 62.100 0.052 0.000 1.141 189 T CB 1.182 70.078 68.868 0.046 0.000 1.023 189 T HN 0.160 nan 8.240 nan 0.000 0.533 190 D N 2.714 123.146 120.400 0.053 0.000 2.435 190 D HA -0.248 4.399 4.640 0.012 0.000 0.206 190 D C 1.557 177.881 176.300 0.039 0.000 1.055 190 D CA 1.762 55.789 54.000 0.045 0.000 0.908 190 D CB -0.006 40.819 40.800 0.043 0.000 1.151 190 D HN 0.848 nan 8.370 nan 0.000 0.479 191 R N 0.415 120.955 120.500 0.067 0.000 4.048 191 R HA 0.282 4.629 4.340 0.012 0.000 0.290 191 R C 1.067 177.399 176.300 0.052 0.000 1.519 191 R CA -0.181 55.962 56.100 0.071 0.000 1.446 191 R CB 0.235 30.621 30.300 0.144 0.000 1.455 191 R HN 0.281 nan 8.270 nan 0.000 0.706 192 E N 1.820 122.029 120.200 0.016 0.000 2.028 192 E HA -0.200 4.157 4.350 0.012 0.000 0.190 192 E C 0.656 177.244 176.600 -0.019 0.000 0.984 192 E CA 1.837 58.248 56.400 0.019 0.000 0.800 192 E CB 0.197 29.980 29.700 0.138 0.000 0.758 192 E HN 0.580 nan 8.360 nan 0.000 0.448 193 D N 0.937 121.291 120.400 -0.076 0.000 2.133 193 D HA -0.266 4.381 4.640 0.012 0.000 0.192 193 D C 1.580 177.805 176.300 -0.125 0.000 1.001 193 D CA 1.586 55.476 54.000 -0.183 0.000 0.844 193 D CB -0.787 39.580 40.800 -0.721 0.000 0.944 193 D HN 0.382 nan 8.370 nan 0.000 0.447 194 E N -0.332 119.805 120.200 -0.104 0.000 2.085 194 E HA -0.148 4.209 4.350 0.012 0.000 0.194 194 E C 2.119 178.621 176.600 -0.164 0.000 0.994 194 E CA 0.693 57.095 56.400 0.004 0.000 0.801 194 E CB -0.218 29.617 29.700 0.224 0.000 0.743 194 E HN 0.224 nan 8.360 nan 0.000 0.453 195 L N 1.000 121.887 121.223 -0.561 0.000 2.056 195 L HA -0.136 4.211 4.340 0.012 0.000 0.207 195 L C 1.980 178.577 176.870 -0.454 0.000 1.078 195 L CA 1.443 55.627 54.840 -1.093 0.000 0.749 195 L CB -0.163 41.306 42.059 -0.983 0.000 0.901 195 L HN 0.086 nan 8.230 nan 0.000 0.433 196 I N -0.532 119.907 120.570 -0.220 0.000 2.676 196 I HA -0.187 3.990 4.170 0.012 0.000 0.259 196 I C 2.497 178.582 176.117 -0.055 0.000 1.194 196 I CA 1.067 62.310 61.300 -0.095 0.000 1.473 196 I CB -0.767 37.228 38.000 -0.009 0.000 1.096 196 I HN 0.306 nan 8.210 nan 0.000 0.443 197 I N 0.628 121.166 120.570 -0.054 0.000 2.353 197 I HA -0.193 3.984 4.170 0.012 0.000 0.248 197 I C 2.668 178.786 176.117 0.002 0.000 1.119 197 I CA 0.950 62.243 61.300 -0.011 0.000 1.417 197 I CB -0.217 37.782 38.000 -0.001 0.000 1.078 197 I HN 0.090 nan 8.210 nan 0.000 0.421 198 A N 0.980 123.795 122.820 -0.009 0.000 1.877 198 A HA -0.193 4.134 4.320 0.012 0.000 0.216 198 A C 2.325 179.921 177.584 0.021 0.000 1.186 198 A CA 1.213 53.285 52.037 0.057 0.000 0.620 198 A CB -0.816 18.275 19.000 0.153 0.000 0.822 198 A HN 0.399 nan 8.150 nan 0.000 0.443 199 L N -0.490 120.712 121.223 -0.034 0.000 2.141 199 L HA -0.122 4.225 4.340 0.012 0.000 0.209 199 L C 2.604 179.468 176.870 -0.010 0.000 1.094 199 L CA 2.139 56.964 54.840 -0.024 0.000 0.763 199 L CB -1.151 40.877 42.059 -0.053 0.000 0.908 199 L HN 0.416 nan 8.230 nan 0.000 0.437 200 A N 1.296 124.112 122.820 -0.006 0.000 1.858 200 A HA -0.266 4.061 4.320 0.012 0.000 0.216 200 A C 1.935 179.525 177.584 0.009 0.000 1.190 200 A CA 1.867 53.907 52.037 0.006 0.000 0.617 200 A CB -0.946 18.065 19.000 0.017 0.000 0.827 200 A HN 0.769 nan 8.150 nan 0.000 0.443 201 N N -1.155 117.554 118.700 0.015 0.000 2.457 201 N HA -0.097 4.650 4.740 0.012 0.000 0.180 201 N C 1.242 176.761 175.510 0.015 0.000 1.050 201 N CA 0.856 53.916 53.050 0.016 0.000 0.906 201 N CB -0.234 38.267 38.487 0.023 0.000 0.968 201 N HN 0.283 nan 8.380 nan 0.000 0.445 202 K N 0.815 121.225 120.400 0.016 0.000 2.209 202 K HA 0.056 4.383 4.320 0.012 0.000 0.204 202 K C 1.827 178.429 176.600 0.004 0.000 1.048 202 K CA 0.530 56.826 56.287 0.015 0.000 0.940 202 K CB 0.049 32.561 32.500 0.020 0.000 0.729 202 K HN 0.345 nan 8.250 nan 0.000 0.451 203 L N -1.144 120.077 121.223 -0.002 0.000 2.529 203 L HA 0.082 4.429 4.340 0.012 0.000 0.223 203 L C 1.327 178.190 176.870 -0.012 0.000 1.113 203 L CA 0.553 55.386 54.840 -0.012 0.000 0.861 203 L CB 0.211 42.259 42.059 -0.018 0.000 1.012 203 L HN 0.361 nan 8.230 nan 0.000 0.461 204 G N -0.444 108.354 108.800 -0.005 0.000 2.213 204 G HA2 -0.257 3.710 3.960 0.012 0.000 0.226 204 G HA3 -0.257 3.710 3.960 0.012 0.000 0.226 204 G C 0.479 175.376 174.900 -0.005 0.000 0.992 204 G CA 0.349 45.446 45.100 -0.005 0.000 0.632 204 G HN 0.246 nan 8.290 nan 0.000 0.511 205 T N 0.219 114.770 114.554 -0.006 0.000 2.888 205 T HA 0.606 4.963 4.350 0.012 0.000 0.283 205 T C 0.164 174.872 174.700 0.014 0.000 1.013 205 T CA 0.696 62.795 62.100 -0.003 0.000 0.938 205 T CB 1.169 70.028 68.868 -0.015 0.000 1.298 205 T HN 0.677 nan 8.240 nan 0.000 0.580 206 Q N 0.946 120.763 119.800 0.028 0.000 2.378 206 Q HA 0.378 4.725 4.340 0.012 0.000 0.276 206 Q C -0.911 175.125 176.000 0.060 0.000 1.083 206 Q CA -0.949 54.880 55.803 0.043 0.000 0.856 206 Q CB 1.348 30.116 28.738 0.050 0.000 1.383 206 Q HN 0.773 nan 8.270 nan 0.000 0.458 207 M N 4.012 123.651 119.600 0.064 0.000 2.923 207 M HA 0.188 4.675 4.480 0.012 0.000 0.311 207 M C 0.616 176.985 176.300 0.116 0.000 1.376 207 M CA -0.175 55.175 55.300 0.084 0.000 1.468 207 M CB -0.292 32.348 32.600 0.066 0.000 1.151 207 M HN 0.927 nan 8.290 nan 0.000 0.517 208 I N 2.407 123.064 120.570 0.146 0.000 2.236 208 I HA -0.267 3.910 4.170 0.012 0.000 0.249 208 I C -0.038 176.216 176.117 0.230 0.000 1.102 208 I CA 1.705 63.108 61.300 0.172 0.000 1.365 208 I CB 0.095 38.224 38.000 0.215 0.000 1.051 208 I HN 0.758 nan 8.210 nan 0.000 0.420 209 H N -1.670 117.444 119.070 0.074 0.000 3.046 209 H HA 0.326 4.889 4.556 0.010 0.000 0.361 209 H C -1.641 173.749 175.328 0.103 0.000 1.235 209 H CA -0.967 55.120 56.048 0.064 0.000 1.146 209 H CB 1.402 31.167 29.762 0.006 0.000 1.859 209 H HN -0.006 nan 8.280 nan 0.000 0.548 210 F N 4.627 124.161 119.950 -0.693 0.000 2.347 210 F HA 0.498 5.032 4.527 0.011 0.000 0.366 210 F C -1.206 174.215 175.800 -0.631 0.000 1.107 210 F CA -0.596 57.111 58.000 -0.488 0.000 1.058 210 F CB 0.537 39.355 39.000 -0.305 0.000 1.236 210 F HN 0.285 nan 8.300 nan 0.000 0.456 211 V N 8.551 128.025 119.914 -0.734 0.000 2.461 211 V HA 0.293 4.420 4.120 0.012 0.000 0.275 211 V C -1.974 173.660 176.094 -0.768 0.000 1.047 211 V CA -1.500 60.431 62.300 -0.614 0.000 0.955 211 V CB 0.804 32.365 31.823 -0.438 0.000 0.988 211 V HN 0.622 nan 8.190 nan 0.000 0.471 212 P HA 0.346 nan 4.420 nan 0.000 0.277 212 P C -0.691 176.464 177.300 -0.241 0.000 1.271 212 P CA -0.794 62.105 63.100 -0.334 0.000 0.795 212 P CB 0.646 32.274 31.700 -0.121 0.000 1.101 213 R N 1.282 121.698 120.500 -0.139 0.000 2.471 213 R HA 0.226 4.573 4.340 0.012 0.000 0.292 213 R C -0.741 175.535 176.300 -0.039 0.000 1.192 213 R CA -0.296 55.752 56.100 -0.087 0.000 1.257 213 R CB -0.354 29.905 30.300 -0.069 0.000 1.130 213 R HN 0.392 nan 8.270 nan 0.000 0.558 214 D N 1.274 121.658 120.400 -0.026 0.000 2.177 214 D HA 0.102 4.749 4.640 0.012 0.000 0.247 214 D C 0.379 176.689 176.300 0.016 0.000 1.063 214 D CA -0.261 53.741 54.000 0.004 0.000 0.867 214 D CB 1.258 42.070 40.800 0.020 0.000 1.168 214 D HN 0.437 nan 8.370 nan 0.000 0.445 215 N N 2.167 120.876 118.700 0.016 0.000 2.550 215 N HA -0.103 4.644 4.740 0.012 0.000 0.186 215 N C 1.580 177.104 175.510 0.022 0.000 1.110 215 N CA 0.145 53.203 53.050 0.012 0.000 0.912 215 N CB 0.497 38.990 38.487 0.009 0.000 0.968 215 N HN 0.255 nan 8.380 nan 0.000 0.448 216 V N 0.749 120.693 119.914 0.050 0.000 2.626 216 V HA -0.157 3.970 4.120 0.012 0.000 0.252 216 V C 2.198 178.321 176.094 0.049 0.000 1.067 216 V CA 1.038 63.390 62.300 0.086 0.000 1.081 216 V CB -0.167 31.728 31.823 0.121 0.000 0.686 216 V HN -0.002 nan 8.190 nan 0.000 0.468 217 V N -0.073 119.864 119.914 0.039 0.000 2.324 217 V HA -0.337 3.790 4.120 0.012 0.000 0.250 217 V C 2.539 178.597 176.094 -0.059 0.000 1.060 217 V CA 2.460 64.764 62.300 0.008 0.000 1.042 217 V CB -0.723 31.123 31.823 0.039 0.000 0.650 217 V HN 0.553 nan 8.190 nan 0.000 0.450 218 Q N -0.329 119.439 119.800 -0.053 0.000 2.084 218 Q HA -0.120 4.227 4.340 0.012 0.000 0.202 218 Q C 2.349 178.268 176.000 -0.134 0.000 0.978 218 Q CA 1.519 57.275 55.803 -0.078 0.000 0.844 218 Q CB -0.410 28.298 28.738 -0.050 0.000 0.898 218 Q HN 0.545 nan 8.270 nan 0.000 0.426 219 R N -0.345 120.068 120.500 -0.146 0.000 2.115 219 R HA 0.016 4.363 4.340 0.012 0.000 0.230 219 R C 2.017 177.945 176.300 -0.620 0.000 1.111 219 R CA 1.110 57.052 56.100 -0.265 0.000 0.976 219 R CB -0.255 29.977 30.300 -0.112 0.000 0.870 219 R HN 0.242 nan 8.270 nan 0.000 0.445 220 A N 1.049 123.530 122.820 -0.565 0.000 1.935 220 A HA -0.087 4.240 4.320 0.012 0.000 0.214 220 A C 1.674 179.020 177.584 -0.397 0.000 1.178 220 A CA 0.813 52.459 52.037 -0.652 0.000 0.640 220 A CB -0.037 18.791 19.000 -0.286 0.000 0.825 220 A HN 0.240 nan 8.150 nan 0.000 0.447 221 E N 0.033 120.074 120.200 -0.264 0.000 2.427 221 E HA -0.046 4.311 4.350 0.012 0.000 0.196 221 E C 1.655 178.149 176.600 -0.178 0.000 1.028 221 E CA 0.881 57.166 56.400 -0.191 0.000 0.864 221 E CB -0.228 29.392 29.700 -0.133 0.000 0.813 221 E HN 0.912 nan 8.360 nan 0.000 0.514 222 I N -2.015 118.434 120.570 -0.202 0.000 3.251 222 I HA 0.000 4.177 4.170 0.012 0.000 0.277 222 I C 1.619 177.632 176.117 -0.173 0.000 1.268 222 I CA 0.530 61.734 61.300 -0.160 0.000 1.449 222 I CB 0.016 37.932 38.000 -0.140 0.000 1.083 222 I HN -0.156 nan 8.210 nan 0.000 0.464 223 R N 1.432 121.785 120.500 -0.245 0.000 2.426 223 R HA 0.257 4.604 4.340 0.012 0.000 0.263 223 R C 0.379 176.521 176.300 -0.262 0.000 0.961 223 R CA -0.299 55.657 56.100 -0.241 0.000 1.086 223 R CB 0.008 30.131 30.300 -0.294 0.000 1.186 223 R HN 0.224 nan 8.270 nan 0.000 0.537 224 R N 1.596 121.970 120.500 -0.211 0.000 3.484 224 R HA -0.187 4.160 4.340 0.012 0.000 0.260 224 R C -0.262 175.902 176.300 -0.227 0.000 1.053 224 R CA 1.167 57.165 56.100 -0.171 0.000 0.703 224 R CB -0.968 29.273 30.300 -0.099 0.000 1.089 224 R HN 0.351 nan 8.270 nan 0.000 0.459 225 M N -2.543 116.882 119.600 -0.291 0.000 2.691 225 M HA 0.467 4.954 4.480 0.012 0.000 0.293 225 M C 0.141 176.316 176.300 -0.208 0.000 1.259 225 M CA -0.663 54.459 55.300 -0.296 0.000 0.827 225 M CB 1.815 34.130 32.600 -0.474 0.000 1.753 225 M HN 0.016 nan 8.290 nan 0.000 0.465 226 T N -1.135 113.313 114.554 -0.178 0.000 2.868 226 T HA 0.231 4.588 4.350 0.012 0.000 0.292 226 T C 0.852 175.469 174.700 -0.138 0.000 1.028 226 T CA -0.673 61.321 62.100 -0.177 0.000 1.059 226 T CB 1.543 70.312 68.868 -0.166 0.000 0.991 226 T HN 0.573 nan 8.240 nan 0.000 0.531 227 V N 1.961 121.798 119.914 -0.128 0.000 2.594 227 V HA -0.098 4.029 4.120 0.012 0.000 0.253 227 V C 2.253 178.352 176.094 0.009 0.000 1.069 227 V CA 1.222 63.526 62.300 0.007 0.000 1.082 227 V CB -0.891 30.948 31.823 0.026 0.000 0.680 227 V HN 0.839 nan 8.190 nan 0.000 0.469 228 I N 1.148 121.680 120.570 -0.062 0.000 2.127 228 I HA -0.250 3.927 4.170 0.012 0.000 0.241 228 I C 2.536 178.619 176.117 -0.057 0.000 1.075 228 I CA 2.580 63.865 61.300 -0.026 0.000 1.334 228 I CB -1.213 36.784 38.000 -0.005 0.000 1.040 228 I HN 0.646 nan 8.210 nan 0.000 0.405 229 E N -0.650 119.429 120.200 -0.200 0.000 2.385 229 E HA -0.182 4.175 4.350 0.012 0.000 0.194 229 E C 2.244 178.761 176.600 -0.138 0.000 1.013 229 E CA 0.269 56.483 56.400 -0.310 0.000 0.866 229 E CB -0.597 28.574 29.700 -0.882 0.000 0.832 229 E HN 0.566 nan 8.360 nan 0.000 0.500 230 Y N 1.694 121.878 120.300 -0.194 0.000 2.084 230 Y HA -0.100 4.457 4.550 0.011 0.000 0.279 230 Y C 0.343 176.190 175.900 -0.089 0.000 1.119 230 Y CA 1.280 59.296 58.100 -0.141 0.000 1.101 230 Y CB 0.394 38.777 38.460 -0.128 0.000 0.989 230 Y HN 0.003 nan 8.280 nan 0.000 0.484 231 D N -0.683 119.545 120.400 -0.286 0.000 2.421 231 D HA 0.264 4.911 4.640 0.012 0.000 0.254 231 D C -2.265 173.970 176.300 -0.108 0.000 1.238 231 D CA -2.433 51.384 54.000 -0.305 0.000 0.919 231 D CB 1.718 42.268 40.800 -0.417 0.000 1.152 231 D HN -0.042 nan 8.370 nan 0.000 0.552 232 P HA -0.100 nan 4.420 nan 0.000 0.218 232 P C 0.925 178.217 177.300 -0.013 0.000 1.149 232 P CA 0.735 63.825 63.100 -0.017 0.000 0.817 232 P CB 0.361 32.060 31.700 -0.002 0.000 0.785 233 K N -0.460 119.917 120.400 -0.039 0.000 2.555 233 K HA 0.132 4.459 4.320 0.012 0.000 0.193 233 K C 0.638 177.224 176.600 -0.023 0.000 1.032 233 K CA -0.036 56.232 56.287 -0.031 0.000 1.004 233 K CB -0.872 31.599 32.500 -0.047 0.000 0.804 233 K HN 0.050 nan 8.250 nan 0.000 0.496 234 A N 0.465 123.273 122.820 -0.020 0.000 2.371 234 A HA 0.112 4.439 4.320 0.012 0.000 0.257 234 A C 1.112 178.714 177.584 0.030 0.000 1.089 234 A CA -0.258 51.782 52.037 0.005 0.000 0.794 234 A CB 0.458 19.473 19.000 0.025 0.000 1.029 234 A HN 0.275 nan 8.150 nan 0.000 0.488 235 K N 0.369 120.787 120.400 0.030 0.000 2.097 235 K HA -0.205 4.122 4.320 0.012 0.000 0.206 235 K C 1.848 178.474 176.600 0.044 0.000 1.049 235 K CA 2.022 58.328 56.287 0.032 0.000 0.933 235 K CB -0.059 32.456 32.500 0.025 0.000 0.717 235 K HN 0.746 nan 8.250 nan 0.000 0.442 236 Q N 0.187 120.023 119.800 0.060 0.000 2.224 236 Q HA 0.008 4.355 4.340 0.012 0.000 0.203 236 Q C 1.619 177.717 176.000 0.164 0.000 0.970 236 Q CA 1.458 57.305 55.803 0.074 0.000 0.865 236 Q CB -0.156 28.649 28.738 0.111 0.000 0.922 236 Q HN 0.416 nan 8.270 nan 0.000 0.445 237 A N 0.136 123.051 122.820 0.158 0.000 1.933 237 A HA -0.187 4.140 4.320 0.012 0.000 0.218 237 A C 1.586 179.252 177.584 0.137 0.000 1.175 237 A CA 1.832 53.971 52.037 0.170 0.000 0.628 237 A CB -0.558 18.496 19.000 0.089 0.000 0.814 237 A HN 0.496 nan 8.150 nan 0.000 0.444 238 D N -0.639 119.811 120.400 0.082 0.000 2.224 238 D HA -0.066 4.581 4.640 0.012 0.000 0.205 238 D C 1.918 178.244 176.300 0.043 0.000 0.965 238 D CA 0.775 54.807 54.000 0.054 0.000 0.852 238 D CB -0.005 40.818 40.800 0.038 0.000 0.947 238 D HN 0.356 nan 8.370 nan 0.000 0.494 239 E N -0.207 120.019 120.200 0.043 0.000 2.106 239 E HA -0.154 4.203 4.350 0.012 0.000 0.192 239 E C 1.662 178.241 176.600 -0.034 0.000 0.984 239 E CA 0.819 57.237 56.400 0.029 0.000 0.806 239 E CB -0.168 29.506 29.700 -0.043 0.000 0.750 239 E HN 0.453 nan 8.360 nan 0.000 0.458 240 Y N 0.942 121.250 120.300 0.014 0.000 2.263 240 Y HA -0.068 4.490 4.550 0.012 0.000 0.292 240 Y C 2.503 178.353 175.900 -0.084 0.000 1.130 240 Y CA 1.041 59.121 58.100 -0.034 0.000 1.179 240 Y CB -0.080 38.362 38.460 -0.030 0.000 0.998 240 Y HN -0.040 nan 8.280 nan 0.000 0.532 241 R N -0.533 120.020 120.500 0.087 0.000 2.081 241 R HA -0.137 4.210 4.340 0.012 0.000 0.235 241 R C 2.475 178.741 176.300 -0.057 0.000 1.131 241 R CA 1.087 57.197 56.100 0.017 0.000 0.960 241 R CB -0.576 29.740 30.300 0.027 0.000 0.856 241 R HN 0.291 nan 8.270 nan 0.000 0.436 242 A N 1.298 124.053 122.820 -0.108 0.000 1.940 242 A HA -0.176 4.151 4.320 0.012 0.000 0.219 242 A C 2.053 179.417 177.584 -0.366 0.000 1.176 242 A CA 1.134 53.046 52.037 -0.208 0.000 0.631 242 A CB -0.443 18.419 19.000 -0.230 0.000 0.814 242 A HN 0.237 nan 8.150 nan 0.000 0.446 243 L N -0.161 120.787 121.223 -0.459 0.000 1.994 243 L HA -0.043 4.304 4.340 0.012 0.000 0.208 243 L C 2.656 179.398 176.870 -0.214 0.000 1.071 243 L CA 2.336 56.938 54.840 -0.396 0.000 0.745 243 L CB -1.028 40.899 42.059 -0.220 0.000 0.892 243 L HN 0.327 nan 8.230 nan 0.000 0.431 244 A N -0.491 122.235 122.820 -0.155 0.000 1.978 244 A HA -0.201 4.126 4.320 0.012 0.000 0.220 244 A C 2.367 179.898 177.584 -0.088 0.000 1.170 244 A CA 1.486 53.445 52.037 -0.131 0.000 0.636 244 A CB -0.548 18.401 19.000 -0.084 0.000 0.810 244 A HN 0.489 nan 8.150 nan 0.000 0.448 245 R N 0.028 120.483 120.500 -0.075 0.000 2.080 245 R HA -0.132 4.215 4.340 0.012 0.000 0.236 245 R C 1.937 178.223 176.300 -0.024 0.000 1.137 245 R CA 1.802 57.880 56.100 -0.036 0.000 0.943 245 R CB -0.443 29.832 30.300 -0.042 0.000 0.846 245 R HN 0.583 nan 8.270 nan 0.000 0.431 246 K N 0.266 120.634 120.400 -0.052 0.000 2.288 246 K HA -0.014 4.313 4.320 0.012 0.000 0.201 246 K C 2.082 178.693 176.600 0.018 0.000 1.048 246 K CA 0.625 56.907 56.287 -0.009 0.000 0.956 246 K CB 0.042 32.534 32.500 -0.014 0.000 0.746 246 K HN -0.021 nan 8.250 nan 0.000 0.461 247 V N 0.716 120.603 119.914 -0.045 0.000 2.323 247 V HA -0.184 3.943 4.120 0.012 0.000 0.244 247 V C 2.093 178.200 176.094 0.022 0.000 1.041 247 V CA 1.349 63.605 62.300 -0.072 0.000 1.025 247 V CB -0.019 31.653 31.823 -0.252 0.000 0.656 247 V HN 0.142 nan 8.190 nan 0.000 0.451 248 V N 0.361 120.295 119.914 0.034 0.000 2.323 248 V HA -0.186 3.941 4.120 0.012 0.000 0.244 248 V C 1.910 178.100 176.094 0.160 0.000 1.041 248 V CA 2.321 64.732 62.300 0.186 0.000 1.025 248 V CB -0.427 31.517 31.823 0.200 0.000 0.656 248 V HN 0.608 nan 8.190 nan 0.000 0.451 249 D N 0.344 120.805 120.400 0.102 0.000 2.363 249 D HA -0.008 4.639 4.640 0.012 0.000 0.226 249 D C 0.766 177.122 176.300 0.093 0.000 1.020 249 D CA 0.179 54.231 54.000 0.086 0.000 0.892 249 D CB -0.676 40.160 40.800 0.060 0.000 0.900 249 D HN 0.443 nan 8.370 nan 0.000 0.531 250 N N 1.404 120.175 118.700 0.119 0.000 2.468 250 N HA -0.043 4.704 4.740 0.012 0.000 0.265 250 N C 0.830 176.408 175.510 0.114 0.000 1.199 250 N CA 0.266 53.396 53.050 0.132 0.000 0.928 250 N CB 0.641 39.253 38.487 0.208 0.000 1.059 250 N HN -0.245 nan 8.380 nan 0.000 0.467 251 K N 2.377 122.827 120.400 0.084 0.000 2.435 251 K HA 0.138 4.465 4.320 0.012 0.000 0.199 251 K C -0.107 176.521 176.600 0.046 0.000 1.153 251 K CA -0.152 56.172 56.287 0.062 0.000 0.974 251 K CB 0.126 32.656 32.500 0.050 0.000 0.997 251 K HN 0.444 nan 8.250 nan 0.000 0.547 252 L N 2.712 123.962 121.223 0.045 0.000 2.385 252 L HA 0.231 4.578 4.340 0.012 0.000 0.281 252 L C -1.284 175.586 176.870 0.000 0.000 1.106 252 L CA -0.078 54.776 54.840 0.024 0.000 0.856 252 L CB -0.180 41.896 42.059 0.029 0.000 1.186 252 L HN -0.044 nan 8.230 nan 0.000 0.453 253 L N 6.963 128.177 121.223 -0.015 0.000 2.529 253 L HA 0.367 4.714 4.340 0.012 0.000 0.260 253 L C -0.104 176.740 176.870 -0.042 0.000 0.997 253 L CA -0.270 54.541 54.840 -0.049 0.000 0.885 253 L CB 1.740 43.775 42.059 -0.040 0.000 1.185 253 L HN 0.421 nan 8.230 nan 0.000 0.442 254 V N 0.119 120.003 119.914 -0.050 0.000 2.850 254 V HA 0.589 4.716 4.120 0.012 0.000 0.315 254 V C 0.208 176.276 176.094 -0.043 0.000 1.064 254 V CA -0.926 61.352 62.300 -0.037 0.000 0.979 254 V CB 2.303 34.109 31.823 -0.028 0.000 1.039 254 V HN 0.598 nan 8.190 nan 0.000 0.452 255 I N 4.873 125.424 120.570 -0.032 0.000 2.322 255 I HA 0.434 4.611 4.170 0.012 0.000 0.292 255 I C -1.760 174.338 176.117 -0.031 0.000 1.060 255 I CA -1.828 59.453 61.300 -0.032 0.000 1.309 255 I CB 1.473 39.459 38.000 -0.022 0.000 1.415 255 I HN 0.702 nan 8.210 nan 0.000 0.492 256 P HA 0.183 nan 4.420 nan 0.000 0.275 256 P C -1.695 175.587 177.300 -0.030 0.000 1.270 256 P CA -0.356 62.723 63.100 -0.035 0.000 0.791 256 P CB 0.452 32.126 31.700 -0.043 0.000 1.089 257 N N -2.219 116.464 118.700 -0.028 0.000 2.571 257 N HA 0.412 5.159 4.740 0.012 0.000 0.286 257 N C -3.094 172.399 175.510 -0.028 0.000 1.138 257 N CA -1.667 51.368 53.050 -0.026 0.000 0.859 257 N CB 0.623 39.099 38.487 -0.019 0.000 1.414 257 N HN 0.064 nan 8.380 nan 0.000 0.529 258 P HA 0.153 nan 4.420 nan 0.000 0.270 258 P C -0.219 177.062 177.300 -0.031 0.000 1.227 258 P CA -0.259 62.816 63.100 -0.043 0.000 0.788 258 P CB 0.595 32.261 31.700 -0.057 0.000 0.926 259 I N -2.690 117.861 120.570 -0.032 0.000 2.750 259 I HA 0.578 4.755 4.170 0.012 0.000 0.308 259 I C 0.391 176.500 176.117 -0.013 0.000 1.016 259 I CA -0.966 60.325 61.300 -0.015 0.000 1.098 259 I CB 1.775 39.772 38.000 -0.006 0.000 1.279 259 I HN 0.266 nan 8.210 nan 0.000 0.454 260 T N 0.642 115.197 114.554 0.003 0.000 2.813 260 T HA 0.148 4.505 4.350 0.012 0.000 0.297 260 T C 0.709 175.427 174.700 0.031 0.000 1.036 260 T CA -0.452 61.656 62.100 0.013 0.000 1.044 260 T CB 1.089 69.968 68.868 0.018 0.000 0.993 260 T HN 0.803 nan 8.240 nan 0.000 0.535 261 M N 0.593 120.225 119.600 0.053 0.000 2.296 261 M HA 0.032 4.519 4.480 0.012 0.000 0.265 261 M C 1.172 177.515 176.300 0.071 0.000 1.064 261 M CA 1.517 56.871 55.300 0.090 0.000 1.109 261 M CB -1.176 31.498 32.600 0.124 0.000 1.396 261 M HN 0.770 nan 8.290 nan 0.000 0.430 262 D N -0.136 120.294 120.400 0.050 0.000 2.144 262 D HA -0.138 4.509 4.640 0.012 0.000 0.200 262 D C 1.760 178.086 176.300 0.043 0.000 0.978 262 D CA 1.380 55.405 54.000 0.042 0.000 0.833 262 D CB -0.093 40.726 40.800 0.032 0.000 0.961 262 D HN 0.536 nan 8.370 nan 0.000 0.470 263 E N -0.305 119.919 120.200 0.039 0.000 2.150 263 E HA -0.111 4.246 4.350 0.012 0.000 0.193 263 E C 1.752 178.381 176.600 0.049 0.000 0.985 263 E CA 0.285 56.709 56.400 0.039 0.000 0.814 263 E CB 0.068 29.785 29.700 0.028 0.000 0.752 263 E HN 0.162 nan 8.360 nan 0.000 0.466 264 L N 1.329 122.585 121.223 0.054 0.000 2.131 264 L HA -0.087 4.260 4.340 0.012 0.000 0.206 264 L C 1.854 178.769 176.870 0.074 0.000 1.087 264 L CA 1.659 56.538 54.840 0.065 0.000 0.767 264 L CB -0.071 42.038 42.059 0.082 0.000 0.917 264 L HN -0.006 nan 8.230 nan 0.000 0.441 265 E N -0.407 119.836 120.200 0.071 0.000 2.077 265 E HA -0.261 4.096 4.350 0.012 0.000 0.193 265 E C 1.863 178.501 176.600 0.063 0.000 0.989 265 E CA 1.363 57.801 56.400 0.063 0.000 0.800 265 E CB 0.031 29.762 29.700 0.052 0.000 0.746 265 E HN 0.698 nan 8.360 nan 0.000 0.452 266 E N 0.839 121.075 120.200 0.061 0.000 2.208 266 E HA -0.156 4.201 4.350 0.012 0.000 0.193 266 E C 1.915 178.568 176.600 0.089 0.000 0.988 266 E CA 0.491 56.927 56.400 0.060 0.000 0.828 266 E CB -0.349 29.378 29.700 0.046 0.000 0.763 266 E HN 0.124 nan 8.360 nan 0.000 0.478 267 L N 0.387 121.676 121.223 0.109 0.000 2.056 267 L HA 0.022 4.369 4.340 0.012 0.000 0.207 267 L C 2.094 179.113 176.870 0.247 0.000 1.078 267 L CA 1.596 56.543 54.840 0.179 0.000 0.749 267 L CB -0.249 41.889 42.059 0.132 0.000 0.901 267 L HN 0.237 nan 8.230 nan 0.000 0.433 268 L N -1.622 119.693 121.223 0.153 0.000 2.291 268 L HA -0.114 4.233 4.340 0.012 0.000 0.214 268 L C 2.333 179.285 176.870 0.137 0.000 1.120 268 L CA 0.726 55.654 54.840 0.147 0.000 0.799 268 L CB -0.354 41.757 42.059 0.086 0.000 0.925 268 L HN 0.326 nan 8.230 nan 0.000 0.446 269 M N -1.019 118.642 119.600 0.103 0.000 2.349 269 M HA -0.118 4.369 4.480 0.012 0.000 0.266 269 M C 2.011 178.344 176.300 0.055 0.000 1.076 269 M CA 1.255 56.596 55.300 0.067 0.000 1.126 269 M CB -0.038 32.590 32.600 0.046 0.000 1.392 269 M HN 0.196 nan 8.290 nan 0.000 0.440 270 E N 0.087 120.330 120.200 0.072 0.000 2.028 270 E HA -0.120 4.237 4.350 0.012 0.000 0.190 270 E C 1.446 177.983 176.600 -0.104 0.000 0.984 270 E CA 1.205 57.589 56.400 -0.028 0.000 0.800 270 E CB 0.042 29.715 29.700 -0.045 0.000 0.758 270 E HN 0.400 nan 8.360 nan 0.000 0.448 271 F N -0.272 119.681 119.950 0.006 0.000 2.771 271 F HA 0.058 4.591 4.527 0.010 0.000 0.299 271 F C 1.637 177.441 175.800 0.006 0.000 1.177 271 F CA 0.947 58.950 58.000 0.005 0.000 1.450 271 F CB 0.379 39.384 39.000 0.009 0.000 1.114 271 F HN 0.195 nan 8.300 nan 0.000 0.587 272 G N -0.390 108.487 108.800 0.130 0.000 2.176 272 G HA2 -0.279 3.688 3.960 0.012 0.000 0.253 272 G HA3 -0.279 3.688 3.960 0.012 0.000 0.253 272 G C 1.100 176.048 174.900 0.080 0.000 0.979 272 G CA 0.411 45.557 45.100 0.078 0.000 0.641 272 G HN 0.231 nan 8.290 nan 0.000 0.530 273 I N 0.024 120.655 120.570 0.102 0.000 2.233 273 I HA 0.198 4.375 4.170 0.012 0.000 0.243 273 I C 1.818 177.965 176.117 0.051 0.000 1.093 273 I CA 1.166 62.509 61.300 0.070 0.000 1.380 273 I CB -0.692 37.351 38.000 0.070 0.000 1.067 273 I HN 0.483 nan 8.210 nan 0.000 0.413 274 M N 0.892 120.525 119.600 0.055 0.000 2.318 274 M HA 0.205 4.692 4.480 0.012 0.000 0.347 274 M C 0.257 176.577 176.300 0.033 0.000 1.175 274 M CA -0.189 55.135 55.300 0.039 0.000 1.075 274 M CB 1.505 34.131 32.600 0.043 0.000 1.614 274 M HN 0.016 nan 8.290 nan 0.000 0.456 275 E N 1.757 121.971 120.200 0.023 0.000 2.404 275 E HA 0.119 4.476 4.350 0.012 0.000 0.261 275 E C -0.751 175.858 176.600 0.016 0.000 1.074 275 E CA -0.190 56.221 56.400 0.018 0.000 0.917 275 E CB 1.032 30.739 29.700 0.012 0.000 0.965 275 E HN 0.541 nan 8.360 nan 0.000 0.433 276 V N 4.826 124.747 119.914 0.012 0.000 2.008 276 V HA -0.040 4.087 4.120 0.012 0.000 0.262 276 V C 0.220 176.318 176.094 0.008 0.000 1.580 276 V CA -0.246 62.060 62.300 0.009 0.000 1.515 276 V CB -0.867 30.959 31.823 0.006 0.000 1.474 276 V HN 0.486 nan 8.190 nan 0.000 0.504 277 E N 1.113 121.318 120.200 0.009 0.000 2.406 277 E HA -0.041 4.316 4.350 0.012 0.000 0.258 277 E C -0.247 176.357 176.600 0.006 0.000 1.043 277 E CA -0.220 56.184 56.400 0.007 0.000 0.929 277 E CB 0.632 30.336 29.700 0.008 0.000 0.969 277 E HN 0.415 nan 8.360 nan 0.000 0.462 278 D N 2.911 123.314 120.400 0.004 0.000 2.383 278 D HA -0.047 4.600 4.640 0.012 0.000 0.252 278 D C 0.940 177.242 176.300 0.004 0.000 1.166 278 D CA -0.222 53.780 54.000 0.003 0.000 0.879 278 D CB 0.919 41.721 40.800 0.003 0.000 1.164 278 D HN 0.631 nan 8.370 nan 0.000 0.462 279 E N 1.860 122.062 120.200 0.004 0.000 2.285 279 E HA -0.103 4.254 4.350 0.012 0.000 0.194 279 E C 1.460 178.062 176.600 0.003 0.000 0.997 279 E CA 0.863 57.266 56.400 0.004 0.000 0.845 279 E CB -0.115 29.587 29.700 0.004 0.000 0.782 279 E HN 0.196 nan 8.360 nan 0.000 0.491 280 S N -0.038 115.664 115.700 0.002 0.000 2.423 280 S HA -0.038 4.439 4.470 0.012 0.000 0.231 280 S C 1.803 176.404 174.600 0.002 0.000 1.014 280 S CA 1.026 59.227 58.200 0.002 0.000 0.965 280 S CB -0.526 62.675 63.200 0.002 0.000 0.785 280 S HN 0.579 nan 8.310 nan 0.000 0.495 281 I N -1.072 119.499 120.570 0.002 0.000 3.427 281 I HA 0.373 4.550 4.170 0.012 0.000 0.288 281 I C 0.869 176.987 176.117 0.002 0.000 1.249 281 I CA -0.248 61.053 61.300 0.002 0.000 1.421 281 I CB -0.268 37.733 38.000 0.002 0.000 1.086 281 I HN 0.024 nan 8.210 nan 0.000 0.448 282 V N 4.152 124.067 119.914 0.002 0.000 2.617 282 V HA 0.259 4.386 4.120 0.012 0.000 0.304 282 V C 1.391 177.486 176.094 0.002 0.000 1.040 282 V CA 1.518 63.819 62.300 0.002 0.000 1.149 282 V CB -0.094 31.731 31.823 0.003 0.000 0.914 282 V HN 0.846 nan 8.190 nan 0.000 0.487 283 G N 4.402 113.203 108.800 0.002 0.000 2.143 283 G HA2 -0.182 3.785 3.960 0.012 0.000 0.249 283 G HA3 -0.182 3.785 3.960 0.012 0.000 0.249 283 G C 0.076 174.977 174.900 0.001 0.000 0.981 283 G CA 0.369 45.469 45.100 0.001 0.000 0.665 283 G HN 0.712 nan 8.290 nan 0.000 0.528 284 K N 1.037 121.438 120.400 0.001 0.000 2.318 284 K HA 0.654 4.981 4.320 0.012 0.000 0.249 284 K C 0.771 177.372 176.600 0.001 0.000 0.942 284 K CA 0.091 56.379 56.287 0.001 0.000 0.808 284 K CB 1.473 33.974 32.500 0.001 0.000 1.189 284 K HN 0.390 nan 8.250 nan 0.000 0.428 285 T N -1.320 113.235 114.554 0.001 0.000 2.860 285 T HA 0.232 4.589 4.350 0.012 0.000 0.299 285 T C 1.441 176.141 174.700 0.000 0.000 1.045 285 T CA -0.020 62.080 62.100 0.000 0.000 1.071 285 T CB 1.088 69.956 68.868 0.000 0.000 0.985 285 T HN 0.488 nan 8.240 nan 0.000 0.537 286 A N 1.594 124.415 122.820 0.000 0.000 1.978 286 A HA -0.095 4.232 4.320 0.012 0.000 0.220 286 A C 2.068 179.652 177.584 0.000 0.000 1.170 286 A CA 1.635 53.672 52.037 0.000 0.000 0.636 286 A CB -0.932 18.068 19.000 0.000 0.000 0.810 286 A HN 0.994 nan 8.150 nan 0.000 0.448 287 E N 0.117 120.318 120.200 0.000 0.000 2.409 287 E HA -0.125 4.232 4.350 0.012 0.000 0.198 287 E C 1.562 178.162 176.600 0.000 0.000 1.024 287 E CA 1.315 57.715 56.400 0.000 0.000 0.861 287 E CB -0.203 29.497 29.700 0.000 0.000 0.788 287 E HN 0.800 nan 8.360 nan 0.000 0.521 288 E N 0.631 120.831 120.200 0.000 0.000 2.256 288 E HA 0.063 4.420 4.350 0.012 0.000 0.198 288 E C 0.366 176.966 176.600 0.000 0.000 0.908 288 E CA 0.707 57.107 56.400 0.000 0.000 0.915 288 E CB 0.760 30.460 29.700 0.001 0.000 0.890 288 E HN 0.177 nan 8.360 nan 0.000 0.484 289 V N 0.000 119.914 119.914 0.000 0.000 2.409 289 V HA 0.000 4.127 4.120 0.012 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