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 1g5p_1_B DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV 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 0.000 177.491 177.584 -0.155 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.096 0.000 0.836 1 A CB 0.000 18.946 19.000 -0.089 0.000 0.831 2 M N 1.727 121.244 119.600 -0.137 0.000 2.217 2 M HA 0.423 4.903 4.480 0.000 0.000 0.354 2 M C -0.188 175.983 176.300 -0.215 0.000 1.225 2 M CA 0.169 55.358 55.300 -0.184 0.000 1.137 2 M CB 0.381 32.924 32.600 -0.094 0.000 1.576 2 M HN 0.586 nan 8.290 nan 0.000 0.461 3 R N 3.894 124.185 120.500 -0.349 0.000 2.294 3 R HA 0.310 4.650 4.340 0.000 0.000 0.319 3 R C -0.948 175.256 176.300 -0.159 0.000 0.984 3 R CA -0.387 55.556 56.100 -0.262 0.000 0.861 3 R CB 1.340 31.427 30.300 -0.354 0.000 1.104 3 R HN 0.665 nan 8.270 nan 0.000 0.451 4 Q N 2.703 122.442 119.800 -0.101 0.000 2.368 4 Q HA 0.335 4.675 4.340 0.000 0.000 0.256 4 Q C -0.860 175.117 176.000 -0.039 0.000 0.980 4 Q CA -0.486 55.274 55.803 -0.072 0.000 0.887 4 Q CB 1.435 30.153 28.738 -0.034 0.000 1.221 4 Q HN 0.608 nan 8.270 nan 0.000 0.458 5 C N 1.179 120.393 119.300 -0.144 0.000 2.913 5 C HA 0.996 5.457 4.460 0.000 0.000 0.322 5 C C -0.256 174.811 174.990 0.128 0.000 1.292 5 C CA -0.857 58.118 59.018 -0.072 0.000 1.649 5 C CB 1.520 29.048 27.740 -0.352 0.000 2.139 5 C HN 0.853 nan 8.230 nan 0.000 0.475 6 A N 0.939 123.939 122.820 0.300 0.000 2.455 6 A HA 0.797 5.117 4.320 0.000 0.000 0.300 6 A C -1.343 176.500 177.584 0.432 0.000 1.040 6 A CA -0.242 52.025 52.037 0.383 0.000 0.697 6 A CB 0.736 19.972 19.000 0.393 0.000 1.265 6 A HN 0.690 nan 8.150 nan 0.000 0.407 7 I N 2.601 123.369 120.570 0.330 0.000 2.328 7 I HA 0.308 4.478 4.170 0.000 0.000 0.287 7 I C -1.056 175.144 176.117 0.140 0.000 1.012 7 I CA -0.230 61.240 61.300 0.283 0.000 1.195 7 I CB 0.167 38.278 38.000 0.184 0.000 1.350 7 I HN 0.616 nan 8.210 nan 0.000 0.464 8 Y N 3.596 123.974 120.300 0.129 0.000 2.420 8 Y HA 0.770 5.320 4.550 0.000 0.000 0.334 8 Y C 0.839 176.771 175.900 0.052 0.000 1.094 8 Y CA -0.249 57.896 58.100 0.075 0.000 1.126 8 Y CB 2.357 40.850 38.460 0.055 0.000 1.217 8 Y HN 0.652 nan 8.280 nan 0.000 0.462 9 G N 2.158 111.064 108.800 0.177 0.000 2.411 9 G HA2 0.244 4.204 3.960 0.000 0.000 0.295 9 G HA3 0.244 4.204 3.960 0.000 0.000 0.295 9 G C -1.972 172.961 174.900 0.056 0.000 1.542 9 G CA -1.240 43.923 45.100 0.105 0.000 0.814 9 G HN 0.543 nan 8.290 nan 0.000 0.557 10 K N 0.325 120.754 120.400 0.048 0.000 2.380 10 K HA 0.488 4.809 4.320 0.000 0.000 0.267 10 K C 0.892 177.495 176.600 0.006 0.000 0.990 10 K CA 0.311 56.616 56.287 0.029 0.000 0.946 10 K CB 0.486 33.013 32.500 0.046 0.000 0.937 10 K HN 0.716 nan 8.250 nan 0.000 0.491 11 G N 0.205 108.999 108.800 -0.011 0.000 2.580 11 G HA2 0.400 4.361 3.960 0.000 0.000 0.278 11 G HA3 0.400 4.361 3.960 0.000 0.000 0.278 11 G C 0.563 175.456 174.900 -0.010 0.000 1.212 11 G CA -0.216 44.871 45.100 -0.022 0.000 0.939 11 G HN 1.051 nan 8.290 nan 0.000 0.513 12 G N -1.245 107.546 108.800 -0.015 0.000 2.136 12 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 12 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 12 G C 0.629 175.524 174.900 -0.007 0.000 0.989 12 G CA 0.807 45.901 45.100 -0.010 0.000 0.682 12 G HN 1.743 nan 8.290 nan 0.000 0.522 13 I N -4.440 116.125 120.570 -0.008 0.000 3.621 13 I HA 0.582 4.752 4.170 0.000 0.000 0.325 13 I C 1.280 177.388 176.117 -0.015 0.000 1.554 13 I CA 0.096 61.392 61.300 -0.007 0.000 1.053 13 I CB 0.472 38.474 38.000 0.004 0.000 1.302 13 I HN 1.113 nan 8.210 nan 0.000 0.518 14 G N 2.618 111.404 108.800 -0.023 0.000 2.160 14 G HA2 -0.380 3.580 3.960 0.000 0.000 0.251 14 G HA3 -0.380 3.580 3.960 0.000 0.000 0.251 14 G C 0.908 175.785 174.900 -0.037 0.000 1.008 14 G CA 0.866 45.947 45.100 -0.032 0.000 0.724 14 G HN 0.666 nan 8.290 nan 0.000 0.514 15 K N 0.379 120.760 120.400 -0.030 0.000 2.020 15 K HA -0.113 4.207 4.320 0.000 0.000 0.212 15 K C 2.608 179.171 176.600 -0.061 0.000 1.050 15 K CA 2.105 58.373 56.287 -0.031 0.000 0.929 15 K CB -0.401 32.089 32.500 -0.016 0.000 0.714 15 K HN 0.342 nan 8.250 nan 0.000 0.443 16 S N 0.125 115.784 115.700 -0.067 0.000 2.400 16 S HA -0.117 4.354 4.470 0.000 0.000 0.232 16 S C 1.838 176.362 174.600 -0.126 0.000 1.025 16 S CA 1.752 59.898 58.200 -0.089 0.000 0.993 16 S CB -0.346 62.809 63.200 -0.074 0.000 0.808 16 S HN 0.468 nan 8.310 nan 0.000 0.478 17 T N 1.634 116.118 114.554 -0.117 0.000 2.857 17 T HA -0.051 4.300 4.350 0.000 0.000 0.266 17 T C 2.042 176.610 174.700 -0.219 0.000 1.048 17 T CA 1.474 63.484 62.100 -0.150 0.000 1.139 17 T CB -0.455 68.352 68.868 -0.102 0.000 0.874 17 T HN 0.407 nan 8.240 nan 0.000 0.455 18 T N 1.654 116.109 114.554 -0.165 0.000 2.812 18 T HA -0.077 4.274 4.350 0.000 0.000 0.264 18 T C 2.302 176.829 174.700 -0.288 0.000 1.042 18 T CA 1.426 63.411 62.100 -0.191 0.000 1.140 18 T CB -0.545 68.287 68.868 -0.060 0.000 0.870 18 T HN 0.371 nan 8.240 nan 0.000 0.445 19 T N 2.381 116.794 114.554 -0.234 0.000 2.684 19 T HA -0.133 4.217 4.350 0.000 0.000 0.267 19 T C 2.157 176.636 174.700 -0.368 0.000 1.036 19 T CA 1.239 63.163 62.100 -0.293 0.000 1.148 19 T CB -0.301 68.453 68.868 -0.189 0.000 0.863 19 T HN 0.460 nan 8.240 nan 0.000 0.436 20 Q N 0.599 120.215 119.800 -0.307 0.000 2.050 20 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 20 Q C 2.454 178.208 176.000 -0.411 0.000 0.980 20 Q CA 0.957 56.574 55.803 -0.311 0.000 0.840 20 Q CB -0.156 28.435 28.738 -0.245 0.000 0.898 20 Q HN 0.419 nan 8.270 nan 0.000 0.424 21 N N 0.716 119.087 118.700 -0.549 0.000 2.244 21 N HA -0.131 4.609 4.740 0.000 0.000 0.183 21 N C 1.847 176.925 175.510 -0.719 0.000 1.016 21 N CA 0.706 53.278 53.050 -0.798 0.000 0.866 21 N CB -0.073 37.513 38.487 -1.501 0.000 0.980 21 N HN 0.161 nan 8.380 nan 0.000 0.430 22 L N 1.084 121.933 121.223 -0.622 0.000 1.994 22 L HA -0.076 4.264 4.340 0.000 0.000 0.208 22 L C 2.041 178.639 176.870 -0.455 0.000 1.071 22 L CA 1.531 56.085 54.840 -0.477 0.000 0.745 22 L CB -0.889 40.874 42.059 -0.493 0.000 0.892 22 L HN -0.142 nan 8.230 nan 0.000 0.431 23 V N 0.494 120.112 119.914 -0.493 0.000 2.490 23 V HA -0.254 3.866 4.120 0.000 0.000 0.250 23 V C 2.881 178.854 176.094 -0.202 0.000 1.061 23 V CA 1.500 63.569 62.300 -0.384 0.000 1.064 23 V CB -1.361 30.255 31.823 -0.344 0.000 0.670 23 V HN 0.668 nan 8.190 nan 0.000 0.461 24 A N 0.115 122.805 122.820 -0.216 0.000 1.877 24 A HA -0.138 4.183 4.320 0.000 0.000 0.216 24 A C 2.455 180.024 177.584 -0.024 0.000 1.186 24 A CA 2.103 54.071 52.037 -0.116 0.000 0.620 24 A CB -0.823 17.982 19.000 -0.325 0.000 0.822 24 A HN 0.563 nan 8.150 nan 0.000 0.443 25 A N -0.792 121.966 122.820 -0.105 0.000 1.902 25 A HA -0.046 4.275 4.320 0.000 0.000 0.217 25 A C 2.058 179.617 177.584 -0.042 0.000 1.181 25 A CA 1.765 53.775 52.037 -0.045 0.000 0.623 25 A CB -0.571 18.396 19.000 -0.054 0.000 0.818 25 A HN 0.414 nan 8.150 nan 0.000 0.443 26 L N -0.346 120.814 121.223 -0.104 0.000 2.017 26 L HA -0.135 4.205 4.340 0.000 0.000 0.208 26 L C 2.957 179.826 176.870 -0.002 0.000 1.073 26 L CA 1.977 56.758 54.840 -0.097 0.000 0.745 26 L CB -1.193 40.741 42.059 -0.208 0.000 0.894 26 L HN 0.412 nan 8.230 nan 0.000 0.432 27 A N -1.197 121.640 122.820 0.028 0.000 1.940 27 A HA -0.270 4.050 4.320 0.000 0.000 0.219 27 A C 2.327 179.945 177.584 0.056 0.000 1.176 27 A CA 1.829 53.906 52.037 0.067 0.000 0.631 27 A CB -0.608 18.467 19.000 0.125 0.000 0.814 27 A HN 0.546 nan 8.150 nan 0.000 0.446 28 E N -1.023 119.230 120.200 0.088 0.000 2.204 28 E HA -0.100 4.251 4.350 0.000 0.000 0.194 28 E C 1.773 178.396 176.600 0.039 0.000 0.989 28 E CA 0.762 57.205 56.400 0.072 0.000 0.824 28 E CB -0.142 29.623 29.700 0.108 0.000 0.756 28 E HN 0.646 nan 8.360 nan 0.000 0.477 29 M N -0.689 118.932 119.600 0.036 0.000 2.659 29 M HA 0.037 4.517 4.480 0.000 0.000 0.243 29 M C 0.868 177.194 176.300 0.043 0.000 1.111 29 M CA 0.992 56.313 55.300 0.034 0.000 1.070 29 M CB 0.491 33.110 32.600 0.031 0.000 1.525 29 M HN 0.330 nan 8.290 nan 0.000 0.517 30 G N 0.922 109.745 108.800 0.038 0.000 2.137 30 G HA2 -0.196 3.764 3.960 0.000 0.000 0.237 30 G HA3 -0.196 3.764 3.960 0.000 0.000 0.237 30 G C -0.213 174.724 174.900 0.063 0.000 1.002 30 G CA -0.184 44.938 45.100 0.036 0.000 0.702 30 G HN 0.339 nan 8.290 nan 0.000 0.515 31 K N 0.286 120.741 120.400 0.092 0.000 2.143 31 K HA 0.404 4.724 4.320 0.000 0.000 0.272 31 K C 0.315 177.000 176.600 0.141 0.000 1.001 31 K CA -0.526 55.857 56.287 0.159 0.000 0.915 31 K CB 1.419 34.074 32.500 0.257 0.000 1.047 31 K HN 0.209 nan 8.250 nan 0.000 0.458 32 K N 1.988 122.478 120.400 0.149 0.000 2.262 32 K HA 0.307 4.627 4.320 0.000 0.000 0.282 32 K C -0.640 176.063 176.600 0.173 0.000 1.066 32 K CA -0.405 55.950 56.287 0.114 0.000 0.901 32 K CB 0.947 33.488 32.500 0.069 0.000 1.089 32 K HN 0.229 nan 8.250 nan 0.000 0.476 33 V N 3.804 123.808 119.914 0.149 0.000 3.040 33 V HA 0.526 4.646 4.120 0.000 0.000 0.312 33 V C -0.637 175.529 176.094 0.121 0.000 1.115 33 V CA -1.095 61.318 62.300 0.188 0.000 0.998 33 V CB 2.087 34.028 31.823 0.197 0.000 1.042 33 V HN 0.791 nan 8.190 nan 0.000 0.433 34 M N 3.607 123.286 119.600 0.131 0.000 2.326 34 M HA 0.647 5.127 4.480 0.000 0.000 0.292 34 M C -2.110 174.229 176.300 0.066 0.000 1.081 34 M CA -0.410 54.932 55.300 0.070 0.000 0.919 34 M CB 1.851 34.478 32.600 0.044 0.000 1.634 34 M HN 0.604 nan 8.290 nan 0.000 0.451 35 I N 5.110 125.700 120.570 0.033 0.000 2.339 35 I HA 0.370 4.540 4.170 0.000 0.000 0.290 35 I C -0.753 175.359 176.117 -0.007 0.000 0.994 35 I CA -0.940 60.372 61.300 0.019 0.000 1.191 35 I CB 1.724 39.723 38.000 -0.002 0.000 1.343 35 I HN 0.381 nan 8.210 nan 0.000 0.458 36 V N 5.901 125.790 119.914 -0.042 0.000 2.294 36 V HA 0.361 4.481 4.120 0.000 0.000 0.272 36 V C 0.810 176.965 176.094 0.102 0.000 1.027 36 V CA -0.632 61.689 62.300 0.034 0.000 0.823 36 V CB 0.925 32.781 31.823 0.054 0.000 1.030 36 V HN 0.895 nan 8.190 nan 0.000 0.457 37 G N 2.679 111.522 108.800 0.072 0.000 2.378 37 G HA2 0.298 4.259 3.960 0.000 0.000 0.255 37 G HA3 0.298 4.259 3.960 0.000 0.000 0.255 37 G C 0.293 175.249 174.900 0.094 0.000 1.270 37 G CA -0.176 44.961 45.100 0.060 0.000 0.876 37 G HN 0.825 nan 8.290 nan 0.000 0.521 38 C N 2.613 121.967 119.300 0.091 0.000 2.741 38 C HA 0.274 4.734 4.460 0.000 0.000 0.267 38 C C 0.288 175.344 174.990 0.110 0.000 1.549 38 C CA -1.014 58.080 59.018 0.126 0.000 1.772 38 C CB -1.176 26.652 27.740 0.146 0.000 2.962 38 C HN 0.713 nan 8.230 nan 0.000 0.514 39 D N 1.229 121.659 120.400 0.049 0.000 2.193 39 D HA 0.252 4.892 4.640 0.000 0.000 0.244 39 D C -1.697 174.625 176.300 0.037 0.000 1.064 39 D CA -1.563 52.440 54.000 0.004 0.000 0.845 39 D CB 2.367 43.148 40.800 -0.032 0.000 1.148 39 D HN -0.062 nan 8.370 nan 0.000 0.464 40 P HA -0.185 nan 4.420 nan 0.000 0.214 40 P C 1.264 178.579 177.300 0.025 0.000 1.163 40 P CA 1.599 64.734 63.100 0.060 0.000 0.889 40 P CB 0.215 31.953 31.700 0.064 0.000 0.790 41 K N -0.006 120.397 120.400 0.005 0.000 2.103 41 K HA -0.125 4.195 4.320 0.000 0.000 0.207 41 K C 0.365 176.963 176.600 -0.004 0.000 1.048 41 K CA 1.381 57.666 56.287 -0.004 0.000 0.930 41 K CB -0.568 31.923 32.500 -0.015 0.000 0.716 41 K HN 0.046 nan 8.250 nan 0.000 0.444 42 A N 2.272 125.090 122.820 -0.003 0.000 2.514 42 A HA -0.098 4.223 4.320 0.000 0.000 0.290 42 A C -0.060 177.515 177.584 -0.014 0.000 1.435 42 A CA 0.909 52.943 52.037 -0.004 0.000 0.728 42 A CB -1.923 17.078 19.000 0.001 0.000 1.128 42 A HN 0.772 nan 8.150 nan 0.000 0.394 43 D N -0.814 119.572 120.400 -0.023 0.000 2.571 43 D HA 0.231 4.871 4.640 0.000 0.000 0.239 43 D C 0.718 176.992 176.300 -0.044 0.000 1.267 43 D CA 0.542 54.522 54.000 -0.033 0.000 0.823 43 D CB -0.388 40.390 40.800 -0.036 0.000 1.056 43 D HN 0.290 nan 8.370 nan 0.000 0.494 44 S N -0.213 115.465 115.700 -0.037 0.000 2.603 44 S HA -0.006 4.464 4.470 0.000 0.000 0.220 44 S C 1.490 176.057 174.600 -0.056 0.000 0.967 44 S CA 1.061 59.234 58.200 -0.046 0.000 0.920 44 S CB 0.102 63.288 63.200 -0.024 0.000 0.773 44 S HN 0.621 nan 8.310 nan 0.000 0.529 45 T N -2.049 112.474 114.554 -0.051 0.000 3.130 45 T HA 0.279 4.629 4.350 0.000 0.000 0.288 45 T C 1.243 175.903 174.700 -0.067 0.000 0.936 45 T CA -0.488 61.577 62.100 -0.058 0.000 0.897 45 T CB 0.071 68.918 68.868 -0.036 0.000 1.178 45 T HN 0.077 nan 8.240 nan 0.000 0.543 46 R N 1.171 121.636 120.500 -0.059 0.000 2.083 46 R HA 0.114 4.454 4.340 0.000 0.000 0.237 46 R C 2.092 178.347 176.300 -0.075 0.000 1.137 46 R CA 1.775 57.845 56.100 -0.051 0.000 0.951 46 R CB -0.790 29.488 30.300 -0.036 0.000 0.851 46 R HN 0.340 nan 8.270 nan 0.000 0.434 47 L N 0.574 121.737 121.223 -0.099 0.000 2.187 47 L HA -0.183 4.157 4.340 0.000 0.000 0.213 47 L C 2.220 178.947 176.870 -0.238 0.000 1.100 47 L CA 0.793 55.553 54.840 -0.133 0.000 0.765 47 L CB -0.385 41.583 42.059 -0.152 0.000 0.904 47 L HN 0.233 nan 8.230 nan 0.000 0.437 48 I N -0.471 119.970 120.570 -0.214 0.000 2.584 48 I HA -0.153 4.018 4.170 0.000 0.000 0.255 48 I C 2.101 178.066 176.117 -0.255 0.000 1.145 48 I CA 1.363 62.531 61.300 -0.220 0.000 1.462 48 I CB -0.299 37.631 38.000 -0.117 0.000 1.102 48 I HN 0.299 nan 8.210 nan 0.000 0.433 49 L N -0.730 120.374 121.223 -0.199 0.000 2.590 49 L HA 0.127 4.467 4.340 0.000 0.000 0.227 49 L C 0.460 177.295 176.870 -0.058 0.000 1.099 49 L CA 0.120 54.887 54.840 -0.122 0.000 0.872 49 L CB -0.165 41.870 42.059 -0.042 0.000 1.088 49 L HN 0.242 nan 8.230 nan 0.000 0.479 50 H N -0.179 118.889 119.070 -0.003 0.000 2.936 50 H HA -0.132 4.424 4.556 0.000 0.000 0.276 50 H C 0.749 176.072 175.328 -0.008 0.000 1.216 50 H CA 0.637 56.682 56.048 -0.006 0.000 1.132 50 H CB -1.764 28.005 29.762 0.011 0.000 1.303 50 H HN 0.483 nan 8.280 nan 0.000 0.370 51 S N -0.829 114.913 115.700 0.070 0.000 2.713 51 S HA 0.480 4.950 4.470 0.000 0.000 0.283 51 S C 1.387 175.999 174.600 0.020 0.000 1.161 51 S CA -0.129 58.094 58.200 0.039 0.000 0.999 51 S CB 3.266 66.476 63.200 0.017 0.000 1.039 51 S HN 0.375 nan 8.310 nan 0.000 0.548 52 K N 0.536 120.943 120.400 0.012 0.000 2.166 52 K HA 0.405 4.725 4.320 0.000 0.000 0.201 52 K C 0.174 176.772 176.600 -0.003 0.000 1.052 52 K CA 0.872 57.161 56.287 0.003 0.000 0.969 52 K CB 0.063 32.565 32.500 0.002 0.000 0.761 52 K HN 0.864 nan 8.250 nan 0.000 0.459 53 A N 0.912 123.730 122.820 -0.002 0.000 2.547 53 A HA 0.213 4.533 4.320 0.000 0.000 0.298 53 A C -1.721 175.860 177.584 -0.005 0.000 1.062 53 A CA -0.766 51.268 52.037 -0.006 0.000 0.748 53 A CB 1.100 20.096 19.000 -0.006 0.000 1.288 53 A HN 0.259 nan 8.150 nan 0.000 0.396 54 Q N 1.912 121.708 119.800 -0.007 0.000 2.259 54 Q HA 0.362 4.702 4.340 0.000 0.000 0.246 54 Q C -0.455 175.540 176.000 -0.008 0.000 0.920 54 Q CA -0.720 55.079 55.803 -0.006 0.000 0.895 54 Q CB 0.686 29.419 28.738 -0.008 0.000 1.220 54 Q HN 0.744 nan 8.270 nan 0.000 0.439 55 N N 2.507 121.202 118.700 -0.009 0.000 2.497 55 N HA 0.059 4.799 4.740 0.000 0.000 0.268 55 N C -0.313 175.184 175.510 -0.021 0.000 1.171 55 N CA 0.253 53.294 53.050 -0.014 0.000 0.948 55 N CB 1.047 39.525 38.487 -0.016 0.000 1.069 55 N HN 0.718 nan 8.380 nan 0.000 0.460 56 T N -1.623 112.915 114.554 -0.026 0.000 2.927 56 T HA 0.421 4.771 4.350 0.000 0.000 0.281 56 T C 1.717 176.377 174.700 -0.067 0.000 0.998 56 T CA -0.814 61.267 62.100 -0.033 0.000 1.019 56 T CB 0.777 69.633 68.868 -0.018 0.000 1.061 56 T HN 0.340 nan 8.240 nan 0.000 0.518 57 I N 0.560 121.073 120.570 -0.095 0.000 2.142 57 I HA -0.158 4.012 4.170 0.000 0.000 0.240 57 I C 2.555 178.592 176.117 -0.134 0.000 1.078 57 I CA 1.156 62.350 61.300 -0.176 0.000 1.343 57 I CB -0.336 37.524 38.000 -0.234 0.000 1.046 57 I HN 0.587 nan 8.210 nan 0.000 0.405 58 M N 0.445 119.994 119.600 -0.084 0.000 2.089 58 M HA -0.267 4.213 4.480 0.000 0.000 0.257 58 M C 2.136 178.406 176.300 -0.051 0.000 1.071 58 M CA 1.834 57.099 55.300 -0.058 0.000 1.096 58 M CB -1.375 31.207 32.600 -0.030 0.000 1.330 58 M HN 0.264 nan 8.290 nan 0.000 0.403 59 E N -0.349 119.825 120.200 -0.044 0.000 2.085 59 E HA -0.165 4.185 4.350 0.000 0.000 0.194 59 E C 1.662 178.237 176.600 -0.040 0.000 0.994 59 E CA 1.298 57.678 56.400 -0.034 0.000 0.801 59 E CB -0.205 29.479 29.700 -0.027 0.000 0.743 59 E HN 0.576 nan 8.360 nan 0.000 0.453 60 M N -0.704 118.861 119.600 -0.059 0.000 2.453 60 M HA 0.292 4.772 4.480 0.000 0.000 0.239 60 M C 1.383 177.639 176.300 -0.072 0.000 1.151 60 M CA 0.012 55.277 55.300 -0.059 0.000 0.989 60 M CB 0.711 33.273 32.600 -0.064 0.000 1.548 60 M HN -0.021 nan 8.290 nan 0.000 0.479 61 A N 0.502 123.276 122.820 -0.077 0.000 2.390 61 A HA 0.616 4.937 4.320 0.000 0.000 0.232 61 A C 1.664 179.221 177.584 -0.044 0.000 1.233 61 A CA 0.359 52.350 52.037 -0.075 0.000 0.907 61 A CB 0.041 18.984 19.000 -0.096 0.000 0.967 61 A HN 0.433 nan 8.150 nan 0.000 0.512 62 A N -0.952 121.846 122.820 -0.037 0.000 2.564 62 A HA 0.469 4.789 4.320 0.000 0.000 0.279 62 A C 1.095 178.667 177.584 -0.019 0.000 1.232 62 A CA 0.401 52.424 52.037 -0.024 0.000 0.950 62 A CB 0.100 19.088 19.000 -0.021 0.000 1.138 62 A HN 0.404 nan 8.150 nan 0.000 0.526 63 E N -0.886 119.301 120.200 -0.021 0.000 2.279 63 E HA 0.253 4.604 4.350 0.000 0.000 0.199 63 E C 1.769 178.363 176.600 -0.011 0.000 0.893 63 E CA 0.701 57.092 56.400 -0.015 0.000 0.978 63 E CB 0.327 30.016 29.700 -0.017 0.000 0.964 63 E HN 0.456 nan 8.360 nan 0.000 0.486 64 A N -0.032 122.780 122.820 -0.013 0.000 2.238 64 A HA 0.303 4.623 4.320 0.000 0.000 0.210 64 A C 1.690 179.271 177.584 -0.006 0.000 1.179 64 A CA 0.901 52.934 52.037 -0.006 0.000 0.827 64 A CB -0.123 18.875 19.000 -0.003 0.000 0.856 64 A HN 0.379 nan 8.150 nan 0.000 0.488 65 G N -0.688 108.105 108.800 -0.012 0.000 2.205 65 G HA2 -0.280 3.681 3.960 0.000 0.000 0.269 65 G HA3 -0.280 3.681 3.960 0.000 0.000 0.269 65 G C 0.342 175.237 174.900 -0.007 0.000 0.977 65 G CA 1.059 46.153 45.100 -0.010 0.000 0.652 65 G HN 1.145 nan 8.290 nan 0.000 0.539 66 T N -0.298 114.253 114.554 -0.005 0.000 2.930 66 T HA 0.525 4.875 4.350 0.000 0.000 0.313 66 T C 1.422 176.127 174.700 0.008 0.000 1.019 66 T CA -0.149 61.954 62.100 0.005 0.000 1.004 66 T CB 2.202 71.079 68.868 0.015 0.000 0.987 66 T HN 0.539 nan 8.240 nan 0.000 0.456 67 V N 1.448 121.363 119.914 0.001 0.000 2.352 67 V HA -0.327 3.793 4.120 0.000 0.000 0.247 67 V C 1.226 177.341 176.094 0.035 0.000 1.073 67 V CA 2.218 64.518 62.300 0.000 0.000 1.104 67 V CB -1.022 30.819 31.823 0.030 0.000 0.847 67 V HN 1.012 nan 8.190 nan 0.000 0.472 68 E N 1.522 121.792 120.200 0.116 0.000 2.081 68 E HA 0.492 4.842 4.350 0.000 0.000 0.281 68 E C -0.438 176.267 176.600 0.175 0.000 0.986 68 E CA -0.052 56.491 56.400 0.238 0.000 0.796 68 E CB 0.572 30.386 29.700 0.190 0.000 1.085 68 E HN 0.890 nan 8.360 nan 0.000 0.398 69 D N 2.046 122.588 120.400 0.237 0.000 4.610 69 D HA 0.063 4.703 4.640 0.000 0.000 0.202 69 D C -1.165 175.221 176.300 0.144 0.000 1.379 69 D CA -0.306 53.780 54.000 0.144 0.000 0.941 69 D CB -1.304 39.535 40.800 0.066 0.000 1.336 69 D HN 0.372 nan 8.370 nan 0.000 0.931 70 L N 0.746 122.141 121.223 0.288 0.000 2.549 70 L HA 0.386 4.726 4.340 0.000 0.000 0.260 70 L C -0.306 176.760 176.870 0.325 0.000 1.109 70 L CA -0.774 54.203 54.840 0.228 0.000 0.900 70 L CB 1.401 43.500 42.059 0.066 0.000 1.119 70 L HN -0.034 nan 8.230 nan 0.000 0.471 71 E N 2.650 122.945 120.200 0.158 0.000 2.508 71 E HA -0.001 4.349 4.350 0.000 0.000 0.266 71 E C 0.251 176.916 176.600 0.110 0.000 1.010 71 E CA -0.039 56.415 56.400 0.090 0.000 0.955 71 E CB 0.501 30.224 29.700 0.039 0.000 0.946 71 E HN 0.326 nan 8.360 nan 0.000 0.454 72 L N 1.708 122.971 121.223 0.067 0.000 2.388 72 L HA 0.138 4.479 4.340 0.000 0.000 0.252 72 L C -0.027 176.866 176.870 0.037 0.000 1.357 72 L CA 0.608 55.488 54.840 0.066 0.000 1.214 72 L CB -1.043 41.028 42.059 0.020 0.000 1.392 72 L HN 0.472 nan 8.230 nan 0.000 0.432 73 E N 1.606 121.831 120.200 0.043 0.000 2.684 73 E HA -0.023 4.327 4.350 0.000 0.000 0.204 73 E C 0.808 177.422 176.600 0.025 0.000 0.900 73 E CA 0.876 57.291 56.400 0.025 0.000 1.481 73 E CB 0.163 29.876 29.700 0.021 0.000 1.468 73 E HN 0.647 nan 8.360 nan 0.000 0.778 74 D N 0.928 121.347 120.400 0.031 0.000 2.327 74 D HA 0.030 4.670 4.640 0.000 0.000 0.205 74 D C 1.764 178.073 176.300 0.015 0.000 0.989 74 D CA 0.178 54.190 54.000 0.019 0.000 0.873 74 D CB 0.299 41.108 40.800 0.016 0.000 0.955 74 D HN 0.010 nan 8.370 nan 0.000 0.515 75 V N -0.241 119.695 119.914 0.037 0.000 2.690 75 V HA 0.270 4.390 4.120 0.000 0.000 0.240 75 V C 0.511 176.632 176.094 0.045 0.000 1.078 75 V CA 0.133 62.451 62.300 0.030 0.000 1.102 75 V CB 0.393 32.243 31.823 0.045 0.000 0.800 75 V HN 0.226 nan 8.190 nan 0.000 0.479 76 L N 2.263 123.522 121.223 0.060 0.000 2.360 76 L HA 0.407 4.747 4.340 0.000 0.000 0.265 76 L C -0.223 176.659 176.870 0.019 0.000 1.066 76 L CA -0.238 54.625 54.840 0.038 0.000 0.929 76 L CB 0.116 42.197 42.059 0.036 0.000 1.306 76 L HN 0.093 nan 8.230 nan 0.000 0.434 77 K N 3.922 124.330 120.400 0.013 0.000 2.285 77 K HA 0.513 4.834 4.320 0.000 0.000 0.286 77 K C 0.023 176.625 176.600 0.003 0.000 1.072 77 K CA -0.356 55.936 56.287 0.007 0.000 0.913 77 K CB 1.444 33.948 32.500 0.006 0.000 1.067 77 K HN 0.591 nan 8.250 nan 0.000 0.479 78 A N 2.704 125.525 122.820 0.001 0.000 2.354 78 A HA 0.622 4.942 4.320 0.000 0.000 0.269 78 A C 0.417 178.000 177.584 -0.001 0.000 1.109 78 A CA 0.026 52.063 52.037 -0.001 0.000 0.800 78 A CB 0.816 19.813 19.000 -0.005 0.000 1.045 78 A HN 0.845 nan 8.150 nan 0.000 0.489 79 G N -0.574 108.226 108.800 0.000 0.000 3.259 79 G HA2 0.438 4.398 3.960 0.000 0.000 0.178 79 G HA3 0.438 4.398 3.960 0.000 0.000 0.178 79 G C -0.434 174.479 174.900 0.023 0.000 1.129 79 G CA -0.539 44.564 45.100 0.004 0.000 0.816 79 G HN 0.851 nan 8.290 nan 0.000 0.634 80 Y N 1.249 121.487 120.300 -0.104 0.000 2.993 80 Y HA 0.216 4.767 4.550 0.001 0.000 0.340 80 Y C 1.586 177.454 175.900 -0.053 0.000 1.273 80 Y CA 1.681 59.733 58.100 -0.079 0.000 1.545 80 Y CB 0.342 38.726 38.460 -0.127 0.000 1.275 80 Y HN 1.493 nan 8.280 nan 0.000 0.617 81 G N 2.913 111.253 108.800 -0.766 0.000 2.200 81 G HA2 -0.176 3.784 3.960 0.000 0.000 0.268 81 G HA3 -0.176 3.784 3.960 0.000 0.000 0.268 81 G C 1.138 175.939 174.900 -0.166 0.000 0.986 81 G CA 1.133 45.930 45.100 -0.506 0.000 0.677 81 G HN 2.291 nan 8.290 nan 0.000 0.532 82 G N -2.735 106.003 108.800 -0.104 0.000 2.157 82 G HA2 -0.030 3.931 3.960 0.000 0.000 0.248 82 G HA3 -0.030 3.931 3.960 0.000 0.000 0.248 82 G C 0.402 175.299 174.900 -0.004 0.000 0.979 82 G CA 0.465 45.538 45.100 -0.045 0.000 0.650 82 G HN 1.602 nan 8.290 nan 0.000 0.529 83 V N 2.151 122.075 119.914 0.017 0.000 2.479 83 V HA 0.227 4.347 4.120 0.000 0.000 0.281 83 V C 0.905 177.011 176.094 0.020 0.000 1.031 83 V CA 0.120 62.441 62.300 0.036 0.000 1.038 83 V CB 1.054 32.909 31.823 0.054 0.000 0.981 83 V HN 0.296 nan 8.190 nan 0.000 0.478 84 K N 4.251 124.662 120.400 0.020 0.000 2.258 84 K HA 0.399 4.719 4.320 0.000 0.000 0.284 84 K C -0.776 175.828 176.600 0.007 0.000 1.051 84 K CA -0.333 55.959 56.287 0.008 0.000 0.923 84 K CB 0.939 33.441 32.500 0.003 0.000 1.046 84 K HN 0.624 nan 8.250 nan 0.000 0.474 85 C N 3.482 122.783 119.300 0.001 0.000 2.298 85 C HA 0.506 4.966 4.460 0.000 0.000 0.323 85 C C 0.270 175.262 174.990 0.004 0.000 1.284 85 C CA -0.936 58.080 59.018 -0.003 0.000 1.577 85 C CB 0.282 28.013 27.740 -0.015 0.000 2.249 85 C HN 0.672 nan 8.230 nan 0.000 0.497 86 V N 1.013 120.934 119.914 0.012 0.000 3.001 86 V HA 0.805 4.926 4.120 0.000 0.000 0.314 86 V C -1.025 175.085 176.094 0.028 0.000 1.099 86 V CA -0.367 61.947 62.300 0.024 0.000 0.989 86 V CB 2.233 34.081 31.823 0.043 0.000 1.040 86 V HN 0.722 nan 8.190 nan 0.000 0.434 87 E N 1.726 121.940 120.200 0.024 0.000 2.246 87 E HA 0.487 4.837 4.350 0.000 0.000 0.266 87 E C 0.200 176.814 176.600 0.024 0.000 0.880 87 E CA -0.410 56.004 56.400 0.024 0.000 0.762 87 E CB 2.327 32.032 29.700 0.008 0.000 1.180 87 E HN 0.805 nan 8.360 nan 0.000 0.416 88 S N 1.248 116.976 115.700 0.047 0.000 2.377 88 S HA 0.141 4.611 4.470 0.000 0.000 0.223 88 S C 0.982 175.594 174.600 0.020 0.000 1.030 88 S CA 0.636 58.861 58.200 0.041 0.000 0.970 88 S CB -0.152 63.095 63.200 0.080 0.000 0.830 88 S HN 0.863 nan 8.310 nan 0.000 0.473 89 G N 0.203 109.023 108.800 0.033 0.000 2.860 89 G HA2 0.208 4.168 3.960 0.000 0.000 0.553 89 G HA3 0.208 4.168 3.960 0.000 0.000 0.553 89 G C -0.190 174.737 174.900 0.046 0.000 1.439 89 G CA -0.670 44.447 45.100 0.028 0.000 0.879 89 G HN 0.875 nan 8.290 nan 0.000 0.545 90 G N -0.252 108.575 108.800 0.045 0.000 2.658 90 G HA2 0.910 4.870 3.960 0.000 0.000 0.292 90 G HA3 0.910 4.870 3.960 0.000 0.000 0.292 90 G C -2.282 172.635 174.900 0.029 0.000 1.320 90 G CA -0.287 44.847 45.100 0.057 0.000 0.933 90 G HN 0.778 nan 8.290 nan 0.000 0.476 91 P HA 0.288 nan 4.420 nan 0.000 0.279 91 P C -0.599 176.711 177.300 0.018 0.000 1.282 91 P CA -0.449 62.657 63.100 0.009 0.000 0.788 91 P CB 1.074 32.773 31.700 -0.001 0.000 1.139 92 E N 0.431 120.637 120.200 0.011 0.000 2.373 92 E HA 0.163 4.513 4.350 0.000 0.000 0.267 92 E C -1.986 174.624 176.600 0.018 0.000 1.032 92 E CA -1.619 54.789 56.400 0.013 0.000 0.889 92 E CB -0.609 29.096 29.700 0.008 0.000 0.984 92 E HN 0.237 nan 8.360 nan 0.000 0.425 93 P HA -0.039 nan 4.420 nan 0.000 0.253 93 P C 0.519 177.832 177.300 0.020 0.000 1.170 93 P CA 1.166 64.282 63.100 0.026 0.000 0.806 93 P CB 0.091 31.806 31.700 0.024 0.000 0.775 94 G N 1.998 110.811 108.800 0.021 0.000 2.195 94 G HA2 -0.203 3.757 3.960 0.000 0.000 0.224 94 G HA3 -0.203 3.757 3.960 0.000 0.000 0.224 94 G C 0.062 174.968 174.900 0.010 0.000 0.990 94 G CA -0.303 44.807 45.100 0.016 0.000 0.639 94 G HN 0.465 nan 8.290 nan 0.000 0.514 95 V N 2.128 122.047 119.914 0.009 0.000 2.258 95 V HA 0.624 4.744 4.120 0.000 0.000 0.258 95 V C 1.356 177.449 176.094 -0.002 0.000 1.121 95 V CA 0.550 62.852 62.300 0.003 0.000 0.942 95 V CB -0.241 31.583 31.823 0.002 0.000 1.170 95 V HN 1.936 nan 8.190 nan 0.000 0.487 96 G N 2.953 111.750 108.800 -0.004 0.000 2.697 96 G HA2 -0.267 3.693 3.960 0.000 0.000 0.240 96 G HA3 -0.267 3.693 3.960 0.000 0.000 0.240 96 G C 0.236 175.125 174.900 -0.018 0.000 1.346 96 G CA -0.227 44.866 45.100 -0.013 0.000 0.887 96 G HN 1.005 nan 8.290 nan 0.000 0.569 97 C N 0.927 120.204 119.300 -0.039 0.000 2.637 97 C HA 0.622 5.083 4.460 0.000 0.000 0.418 97 C C 2.212 177.151 174.990 -0.086 0.000 1.319 97 C CA 0.783 59.760 59.018 -0.067 0.000 1.949 97 C CB -0.030 27.650 27.740 -0.100 0.000 2.639 97 C HN 2.000 nan 8.230 nan 0.000 0.594 98 A N 3.975 126.744 122.820 -0.084 0.000 2.168 98 A HA 0.158 4.478 4.320 0.000 0.000 0.215 98 A C 1.911 179.363 177.584 -0.220 0.000 1.152 98 A CA 1.398 53.411 52.037 -0.041 0.000 0.716 98 A CB -0.569 18.523 19.000 0.153 0.000 0.794 98 A HN 1.324 nan 8.150 nan 0.000 0.465 99 G N -0.990 107.527 108.800 -0.472 0.000 3.088 99 G HA2 0.040 4.001 3.960 0.000 0.000 0.212 99 G HA3 0.040 4.001 3.960 0.000 0.000 0.212 99 G C 1.290 176.039 174.900 -0.252 0.000 1.173 99 G CA 0.383 45.128 45.100 -0.591 0.000 0.779 99 G HN 0.545 nan 8.290 nan 0.000 0.540 100 R N 0.265 120.673 120.500 -0.154 0.000 2.115 100 R HA -0.014 4.326 4.340 0.000 0.000 0.230 100 R C 2.550 178.818 176.300 -0.053 0.000 1.111 100 R CA 1.422 57.472 56.100 -0.084 0.000 0.976 100 R CB -0.460 29.806 30.300 -0.057 0.000 0.870 100 R HN 0.252 nan 8.270 nan 0.000 0.445 101 G N 0.146 108.923 108.800 -0.039 0.000 2.422 101 G HA2 -0.186 3.775 3.960 0.000 0.000 0.218 101 G HA3 -0.186 3.775 3.960 0.000 0.000 0.218 101 G C 1.319 176.225 174.900 0.009 0.000 1.146 101 G CA 0.914 46.010 45.100 -0.007 0.000 0.769 101 G HN 0.204 nan 8.290 nan 0.000 0.547 102 V N 1.077 120.991 119.914 -0.001 0.000 2.239 102 V HA -0.070 4.051 4.120 0.000 0.000 0.242 102 V C 2.536 178.637 176.094 0.011 0.000 1.038 102 V CA 1.382 63.695 62.300 0.022 0.000 1.002 102 V CB -0.669 31.149 31.823 -0.009 0.000 0.641 102 V HN 0.370 nan 8.190 nan 0.000 0.449 103 I N -0.022 120.527 120.570 -0.036 0.000 2.381 103 I HA -0.332 3.838 4.170 0.000 0.000 0.255 103 I C 2.272 178.399 176.117 0.017 0.000 1.140 103 I CA 1.852 63.136 61.300 -0.026 0.000 1.404 103 I CB -0.074 37.893 38.000 -0.055 0.000 1.075 103 I HN 0.459 nan 8.210 nan 0.000 0.433 104 T N 0.586 115.151 114.554 0.018 0.000 2.612 104 T HA -0.084 4.266 4.350 0.000 0.000 0.251 104 T C 1.952 176.710 174.700 0.096 0.000 1.090 104 T CA 1.359 63.481 62.100 0.038 0.000 1.198 104 T CB -0.636 68.230 68.868 -0.004 0.000 0.878 104 T HN 0.535 nan 8.240 nan 0.000 0.401 105 A N 1.309 124.178 122.820 0.081 0.000 1.957 105 A HA -0.255 4.066 4.320 0.000 0.000 0.224 105 A C 2.242 179.987 177.584 0.268 0.000 1.287 105 A CA 2.247 54.372 52.037 0.148 0.000 0.682 105 A CB -1.355 17.721 19.000 0.127 0.000 0.833 105 A HN 0.580 nan 8.150 nan 0.000 0.482 106 I N -1.181 119.537 120.570 0.247 0.000 2.060 106 I HA -0.298 3.872 4.170 0.000 0.000 0.233 106 I C 2.301 178.586 176.117 0.280 0.000 1.054 106 I CA 1.920 63.414 61.300 0.322 0.000 1.318 106 I CB -0.817 37.321 38.000 0.231 0.000 1.054 106 I HN 0.374 nan 8.210 nan 0.000 0.395 107 N N 0.762 119.578 118.700 0.194 0.000 2.089 107 N HA -0.307 4.433 4.740 0.000 0.000 0.198 107 N C 1.727 177.329 175.510 0.154 0.000 1.017 107 N CA 1.944 55.085 53.050 0.151 0.000 0.880 107 N CB -0.564 37.991 38.487 0.113 0.000 1.042 107 N HN 0.348 nan 8.380 nan 0.000 0.446 108 F N 0.823 120.800 119.950 0.045 0.000 2.126 108 F HA -0.121 4.406 4.527 0.001 0.000 0.299 108 F C 1.741 177.536 175.800 -0.009 0.000 1.096 108 F CA 1.267 59.277 58.000 0.017 0.000 1.255 108 F CB -0.157 38.850 39.000 0.012 0.000 0.997 108 F HN 0.014 nan 8.300 nan 0.000 0.479 109 L N -0.013 121.213 121.223 0.005 0.000 2.156 109 L HA -0.124 4.216 4.340 0.000 0.000 0.208 109 L C 2.131 178.839 176.870 -0.269 0.000 1.095 109 L CA 1.244 55.940 54.840 -0.239 0.000 0.770 109 L CB -0.623 41.278 42.059 -0.264 0.000 0.914 109 L HN 0.171 nan 8.230 nan 0.000 0.439 110 E N -0.182 120.027 120.200 0.016 0.000 2.358 110 E HA -0.159 4.191 4.350 0.000 0.000 0.195 110 E C 1.740 178.331 176.600 -0.015 0.000 1.010 110 E CA 0.437 56.911 56.400 0.122 0.000 0.856 110 E CB 0.115 29.947 29.700 0.220 0.000 0.795 110 E HN 0.497 nan 8.360 nan 0.000 0.504 111 E N 0.876 121.013 120.200 -0.105 0.000 2.216 111 E HA -0.087 4.263 4.350 0.000 0.000 0.192 111 E C 1.175 177.653 176.600 -0.203 0.000 0.988 111 E CA 0.565 56.881 56.400 -0.140 0.000 0.834 111 E CB 0.280 29.885 29.700 -0.159 0.000 0.772 111 E HN 0.243 nan 8.360 nan 0.000 0.479 112 E N -0.530 119.489 120.200 -0.302 0.000 2.476 112 E HA 0.095 4.445 4.350 0.000 0.000 0.196 112 E C 0.674 177.160 176.600 -0.190 0.000 1.029 112 E CA 0.196 56.433 56.400 -0.273 0.000 0.896 112 E CB 0.884 30.354 29.700 -0.383 0.000 1.012 112 E HN 0.268 nan 8.360 nan 0.000 0.475 113 G N 1.984 110.694 108.800 -0.150 0.000 2.361 113 G HA2 -0.397 3.564 3.960 0.000 0.000 0.294 113 G HA3 -0.397 3.564 3.960 0.000 0.000 0.294 113 G C 1.086 175.910 174.900 -0.126 0.000 1.004 113 G CA 0.487 45.539 45.100 -0.080 0.000 0.870 113 G HN 0.433 nan 8.290 nan 0.000 0.510 114 A N -1.228 121.429 122.820 -0.272 0.000 2.084 114 A HA 0.041 4.361 4.320 0.000 0.000 0.221 114 A C 1.885 179.321 177.584 -0.247 0.000 1.161 114 A CA 2.088 53.951 52.037 -0.291 0.000 0.653 114 A CB -0.371 18.395 19.000 -0.390 0.000 0.802 114 A HN 0.682 nan 8.150 nan 0.000 0.457 115 Y N 0.359 120.648 120.300 -0.017 0.000 2.263 115 Y HA -0.068 4.483 4.550 0.000 0.000 0.292 115 Y C 2.300 178.187 175.900 -0.021 0.000 1.130 115 Y CA 1.197 59.288 58.100 -0.013 0.000 1.179 115 Y CB -0.120 38.341 38.460 0.001 0.000 0.998 115 Y HN 0.371 nan 8.280 nan 0.000 0.532 116 E N -0.183 120.080 120.200 0.106 0.000 2.371 116 E HA -0.092 4.259 4.350 0.000 0.000 0.194 116 E C 0.014 176.623 176.600 0.015 0.000 1.012 116 E CA 0.504 56.934 56.400 0.050 0.000 0.860 116 E CB -0.414 29.305 29.700 0.031 0.000 0.811 116 E HN 0.371 nan 8.360 nan 0.000 0.502 117 D N 2.981 123.379 120.400 -0.004 0.000 2.441 117 D HA -0.022 4.618 4.640 0.000 0.000 0.243 117 D C -0.741 175.556 176.300 -0.005 0.000 1.257 117 D CA -0.012 53.979 54.000 -0.015 0.000 1.027 117 D CB -0.335 40.444 40.800 -0.035 0.000 1.084 117 D HN -0.100 nan 8.370 nan 0.000 0.514 118 D N 2.708 123.108 120.400 -0.001 0.000 3.142 118 D HA -0.203 4.437 4.640 0.000 0.000 0.221 118 D C -0.912 175.395 176.300 0.013 0.000 1.193 118 D CA 0.494 54.496 54.000 0.003 0.000 0.900 118 D CB -0.216 40.584 40.800 0.000 0.000 0.886 118 D HN 0.276 nan 8.370 nan 0.000 0.399 119 L N 1.819 123.050 121.223 0.014 0.000 2.455 119 L HA 0.290 4.631 4.340 0.000 0.000 0.264 119 L C 0.707 177.571 176.870 -0.009 0.000 0.968 119 L CA -0.305 54.551 54.840 0.027 0.000 0.827 119 L CB 2.155 44.246 42.059 0.053 0.000 1.317 119 L HN -0.065 nan 8.230 nan 0.000 0.407 120 D N 2.028 122.430 120.400 0.004 0.000 2.431 120 D HA 0.186 4.826 4.640 0.000 0.000 0.235 120 D C -0.394 175.705 176.300 -0.335 0.000 0.980 120 D CA 1.211 55.125 54.000 -0.143 0.000 0.912 120 D CB 0.747 41.529 40.800 -0.028 0.000 1.056 120 D HN 0.212 nan 8.370 nan 0.000 0.494 121 F N 0.025 119.990 119.950 0.025 0.000 2.588 121 F HA 0.415 4.943 4.527 0.001 0.000 0.310 121 F C -0.400 175.381 175.800 -0.032 0.000 1.082 121 F CA -1.082 56.902 58.000 -0.026 0.000 0.929 121 F CB 2.616 41.671 39.000 0.091 0.000 1.254 121 F HN -0.409 nan 8.300 nan 0.000 0.455 122 V N 3.820 123.744 119.914 0.016 0.000 2.588 122 V HA 0.627 4.747 4.120 0.000 0.000 0.304 122 V C -1.801 174.133 176.094 -0.266 0.000 1.042 122 V CA -0.673 61.589 62.300 -0.063 0.000 0.877 122 V CB 1.609 33.375 31.823 -0.095 0.000 0.996 122 V HN 0.591 nan 8.190 nan 0.000 0.425 123 F N 6.500 126.370 119.950 -0.133 0.000 2.460 123 F HA 0.582 5.109 4.527 0.000 0.000 0.341 123 F C -0.555 175.129 175.800 -0.192 0.000 1.130 123 F CA -0.500 57.450 58.000 -0.083 0.000 0.962 123 F CB 1.679 40.658 39.000 -0.036 0.000 1.171 123 F HN 0.452 nan 8.300 nan 0.000 0.436 124 Y N 1.492 121.895 120.300 0.172 0.000 2.316 124 Y HA 0.271 4.821 4.550 0.000 0.000 0.331 124 Y C 0.061 175.983 175.900 0.038 0.000 1.083 124 Y CA -0.562 57.589 58.100 0.085 0.000 1.206 124 Y CB 0.879 39.358 38.460 0.031 0.000 1.195 124 Y HN 0.423 nan 8.280 nan 0.000 0.497 125 D N 3.222 123.701 120.400 0.130 0.000 2.427 125 D HA 0.457 5.097 4.640 0.000 0.000 0.226 125 D C -1.404 174.858 176.300 -0.063 0.000 1.076 125 D CA -0.203 53.808 54.000 0.019 0.000 0.849 125 D CB 0.667 41.470 40.800 0.004 0.000 1.052 125 D HN 0.227 nan 8.370 nan 0.000 0.515 126 V N 3.738 123.509 119.914 -0.239 0.000 2.715 126 V HA 0.439 4.559 4.120 0.000 0.000 0.310 126 V C 0.360 176.278 176.094 -0.294 0.000 1.054 126 V CA -1.028 61.059 62.300 -0.354 0.000 0.928 126 V CB 1.776 33.101 31.823 -0.830 0.000 1.007 126 V HN 0.446 nan 8.190 nan 0.000 0.437 127 L N 2.415 123.494 121.223 -0.240 0.000 2.350 127 L HA 0.575 4.916 4.340 0.000 0.000 0.275 127 L C 1.216 178.030 176.870 -0.094 0.000 1.099 127 L CA 0.063 54.794 54.840 -0.183 0.000 0.808 127 L CB 1.291 43.192 42.059 -0.263 0.000 1.149 127 L HN 0.906 nan 8.230 nan 0.000 0.442 128 G N 0.183 108.991 108.800 0.015 0.000 3.690 128 G HA2 0.018 3.978 3.960 0.000 0.000 0.283 128 G HA3 0.018 3.978 3.960 0.000 0.000 0.283 128 G C 0.567 175.482 174.900 0.024 0.000 1.057 128 G CA -0.231 44.925 45.100 0.092 0.000 0.821 128 G HN 0.660 nan 8.290 nan 0.000 0.526 129 D N 0.381 120.765 120.400 -0.027 0.000 2.178 129 D HA -0.067 4.573 4.640 0.000 0.000 0.202 129 D C 1.215 177.530 176.300 0.025 0.000 0.974 129 D CA 1.224 55.225 54.000 0.002 0.000 0.841 129 D CB 0.516 41.299 40.800 -0.029 0.000 0.953 129 D HN 0.350 nan 8.370 nan 0.000 0.478 130 V N -0.852 119.064 119.914 0.002 0.000 2.443 130 V HA 0.433 4.553 4.120 0.000 0.000 0.293 130 V C -0.349 175.822 176.094 0.128 0.000 1.021 130 V CA -0.911 61.434 62.300 0.075 0.000 0.848 130 V CB 1.984 33.877 31.823 0.118 0.000 0.998 130 V HN -0.274 nan 8.190 nan 0.000 0.424 131 V N 5.729 125.703 119.914 0.099 0.000 2.270 131 V HA 0.502 4.622 4.120 0.000 0.000 0.263 131 V C 0.514 176.673 176.094 0.108 0.000 1.066 131 V CA 0.033 62.394 62.300 0.102 0.000 0.857 131 V CB 0.094 31.920 31.823 0.006 0.000 1.099 131 V HN 1.226 nan 8.190 nan 0.000 0.476 132 C N 1.395 120.792 119.300 0.163 0.000 3.108 132 C HA 0.844 5.304 4.460 0.000 0.000 0.321 132 C C 1.960 176.994 174.990 0.073 0.000 1.357 132 C CA -0.058 59.026 59.018 0.110 0.000 1.562 132 C CB 1.249 29.060 27.740 0.119 0.000 2.003 132 C HN 0.727 nan 8.230 nan 0.000 0.460 133 G N 0.674 109.494 108.800 0.035 0.000 2.503 133 G HA2 0.014 3.974 3.960 0.000 0.000 0.221 133 G HA3 0.014 3.974 3.960 0.000 0.000 0.221 133 G C 1.408 176.269 174.900 -0.065 0.000 1.131 133 G CA 1.600 46.699 45.100 -0.001 0.000 0.756 133 G HN 1.437 nan 8.290 nan 0.000 0.572 134 G N 0.340 109.068 108.800 -0.120 0.000 2.453 134 G HA2 -0.114 3.847 3.960 0.000 0.000 0.215 134 G HA3 -0.114 3.847 3.960 0.000 0.000 0.215 134 G C 1.475 176.121 174.900 -0.423 0.000 1.201 134 G CA 0.851 45.753 45.100 -0.329 0.000 0.784 134 G HN 0.368 nan 8.290 nan 0.000 0.545 135 F N 1.199 121.171 119.950 0.036 0.000 2.743 135 F HA 0.397 4.924 4.527 0.000 0.000 0.297 135 F C 2.618 178.491 175.800 0.122 0.000 1.131 135 F CA 0.193 58.237 58.000 0.072 0.000 1.426 135 F CB 0.179 39.238 39.000 0.099 0.000 1.116 135 F HN 0.222 nan 8.300 nan 0.000 0.583 136 A N -0.051 122.865 122.820 0.159 0.000 2.238 136 A HA -0.011 4.309 4.320 0.000 0.000 0.208 136 A C 2.232 179.777 177.584 -0.066 0.000 1.177 136 A CA 0.230 52.298 52.037 0.052 0.000 0.804 136 A CB -0.577 18.414 19.000 -0.016 0.000 0.823 136 A HN 0.240 nan 8.150 nan 0.000 0.482 137 M N 0.879 120.439 119.600 -0.067 0.000 2.151 137 M HA -0.158 4.322 4.480 0.000 0.000 0.256 137 M C -0.942 175.253 176.300 -0.175 0.000 1.072 137 M CA 2.355 57.573 55.300 -0.137 0.000 1.090 137 M CB -1.801 30.723 32.600 -0.126 0.000 1.294 137 M HN 0.115 nan 8.290 nan 0.000 0.415 138 P HA -0.160 nan 4.420 nan 0.000 0.217 138 P C 1.712 178.895 177.300 -0.194 0.000 1.151 138 P CA 1.569 64.513 63.100 -0.259 0.000 0.849 138 P CB -0.158 31.350 31.700 -0.319 0.000 0.787 139 I N -1.464 119.014 120.570 -0.154 0.000 2.141 139 I HA -0.206 3.965 4.170 0.000 0.000 0.236 139 I C 2.711 178.589 176.117 -0.397 0.000 1.071 139 I CA 1.163 62.334 61.300 -0.216 0.000 1.345 139 I CB -0.489 37.378 38.000 -0.222 0.000 1.066 139 I HN -0.175 nan 8.210 nan 0.000 0.406 140 R N 1.207 121.316 120.500 -0.652 0.000 2.136 140 R HA -0.232 4.108 4.340 0.000 0.000 0.242 140 R C 1.748 177.805 176.300 -0.405 0.000 1.131 140 R CA 1.928 57.462 56.100 -0.944 0.000 0.937 140 R CB -0.203 29.663 30.300 -0.723 0.000 0.863 140 R HN 0.271 nan 8.270 nan 0.000 0.435 141 E N 0.604 120.653 120.200 -0.252 0.000 2.505 141 E HA -0.111 4.239 4.350 0.000 0.000 0.197 141 E C 0.099 176.628 176.600 -0.119 0.000 1.111 141 E CA 0.272 56.586 56.400 -0.143 0.000 0.887 141 E CB -0.446 29.184 29.700 -0.117 0.000 0.913 141 E HN 0.381 nan 8.360 nan 0.000 0.517 142 N N 0.701 119.318 118.700 -0.138 0.000 2.776 142 N HA -0.176 4.564 4.740 0.000 0.000 0.250 142 N C 0.571 176.019 175.510 -0.103 0.000 1.112 142 N CA 0.669 53.662 53.050 -0.095 0.000 0.733 142 N CB -0.556 37.897 38.487 -0.056 0.000 1.097 142 N HN 0.025 nan 8.380 nan 0.000 0.558 143 K N -0.889 119.424 120.400 -0.145 0.000 2.228 143 K HA 0.247 4.568 4.320 0.000 0.000 0.202 143 K C 0.592 177.129 176.600 -0.105 0.000 1.051 143 K CA 1.194 57.380 56.287 -0.169 0.000 0.960 143 K CB 0.235 32.563 32.500 -0.286 0.000 0.743 143 K HN 0.435 nan 8.250 nan 0.000 0.458 144 A N 1.819 124.588 122.820 -0.084 0.000 2.335 144 A HA 0.344 4.664 4.320 0.000 0.000 0.304 144 A C 0.547 178.133 177.584 0.004 0.000 1.118 144 A CA -0.656 51.396 52.037 0.025 0.000 0.757 144 A CB 1.142 20.192 19.000 0.083 0.000 1.188 144 A HN -0.038 nan 8.150 nan 0.000 0.460 145 Q N 1.363 121.167 119.800 0.006 0.000 2.324 145 Q HA 0.083 4.424 4.340 0.000 0.000 0.207 145 Q C -0.264 175.729 176.000 -0.013 0.000 0.928 145 Q CA 0.923 56.720 55.803 -0.010 0.000 0.890 145 Q CB 0.250 28.978 28.738 -0.017 0.000 1.001 145 Q HN 0.841 nan 8.270 nan 0.000 0.517 146 E N 1.566 121.770 120.200 0.006 0.000 2.081 146 E HA 0.300 4.650 4.350 0.000 0.000 0.276 146 E C -0.656 175.917 176.600 -0.046 0.000 0.950 146 E CA -0.301 56.078 56.400 -0.034 0.000 0.776 146 E CB 1.117 30.869 29.700 0.088 0.000 1.094 146 E HN 0.058 nan 8.360 nan 0.000 0.402 147 I N 3.324 123.791 120.570 -0.171 0.000 2.385 147 I HA 0.284 4.455 4.170 0.000 0.000 0.294 147 I C -0.434 175.491 176.117 -0.320 0.000 0.988 147 I CA -0.682 60.572 61.300 -0.075 0.000 1.265 147 I CB 0.181 38.156 38.000 -0.042 0.000 1.388 147 I HN 0.460 nan 8.210 nan 0.000 0.480 148 Y N 5.372 125.788 120.300 0.194 0.000 2.361 148 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 148 Y C 0.066 176.066 175.900 0.166 0.000 0.965 148 Y CA -0.572 57.628 58.100 0.166 0.000 1.091 148 Y CB 2.039 40.609 38.460 0.183 0.000 1.182 148 Y HN 0.335 nan 8.280 nan 0.000 0.450 149 I N 4.208 124.921 120.570 0.238 0.000 2.339 149 I HA 0.327 4.497 4.170 0.000 0.000 0.290 149 I C -0.680 175.533 176.117 0.160 0.000 0.994 149 I CA -0.930 60.480 61.300 0.185 0.000 1.191 149 I CB 1.176 39.240 38.000 0.107 0.000 1.343 149 I HN 0.258 nan 8.210 nan 0.000 0.458 150 V N 6.398 126.397 119.914 0.140 0.000 2.461 150 V HA 0.334 4.455 4.120 0.000 0.000 0.275 150 V C 0.182 176.322 176.094 0.077 0.000 1.047 150 V CA -0.171 62.187 62.300 0.097 0.000 0.955 150 V CB 0.894 32.758 31.823 0.068 0.000 0.988 150 V HN 1.022 nan 8.190 nan 0.000 0.471 151 C N 2.733 122.072 119.300 0.065 0.000 3.332 151 C HA 0.993 5.453 4.460 0.000 0.000 0.329 151 C C -0.199 174.819 174.990 0.047 0.000 1.434 151 C CA -0.495 58.556 59.018 0.055 0.000 1.314 151 C CB 1.422 29.196 27.740 0.056 0.000 1.664 151 C HN 0.889 nan 8.230 nan 0.000 0.457 152 S N -0.857 114.869 115.700 0.043 0.000 2.661 152 S HA 0.718 5.188 4.470 0.000 0.000 0.285 152 S C 0.041 174.664 174.600 0.038 0.000 1.138 152 S CA 0.206 58.432 58.200 0.043 0.000 0.855 152 S CB 1.051 64.271 63.200 0.033 0.000 1.136 152 S HN 2.271 nan 8.310 nan 0.000 0.484 153 G N 0.594 109.417 108.800 0.037 0.000 3.180 153 G HA2 0.371 4.331 3.960 0.000 0.000 0.252 153 G HA3 0.371 4.331 3.960 0.000 0.000 0.252 153 G C -0.014 174.902 174.900 0.027 0.000 0.871 153 G CA 0.002 45.112 45.100 0.015 0.000 1.979 153 G HN 0.647 nan 8.290 nan 0.000 0.624 154 E N 1.550 121.770 120.200 0.033 0.000 2.367 154 E HA 0.258 4.608 4.350 0.000 0.000 0.273 154 E C 0.821 177.449 176.600 0.047 0.000 0.903 154 E CA -0.927 55.495 56.400 0.037 0.000 0.764 154 E CB 1.485 31.206 29.700 0.034 0.000 1.252 154 E HN -0.025 nan 8.360 nan 0.000 0.446 155 M N 2.327 121.952 119.600 0.041 0.000 2.082 155 M HA -0.175 4.306 4.480 0.000 0.000 0.258 155 M C 1.520 177.868 176.300 0.079 0.000 1.071 155 M CA 1.952 57.278 55.300 0.044 0.000 1.103 155 M CB -0.479 32.127 32.600 0.009 0.000 1.307 155 M HN 0.587 nan 8.290 nan 0.000 0.409 156 M N -0.473 119.168 119.600 0.069 0.000 2.229 156 M HA -0.065 4.415 4.480 0.000 0.000 0.264 156 M C 2.314 178.707 176.300 0.155 0.000 1.063 156 M CA 1.649 57.024 55.300 0.125 0.000 1.114 156 M CB -1.954 30.692 32.600 0.077 0.000 1.387 156 M HN 0.385 nan 8.290 nan 0.000 0.420 157 A N -0.067 122.812 122.820 0.099 0.000 1.930 157 A HA -0.098 4.222 4.320 0.000 0.000 0.217 157 A C 2.235 179.871 177.584 0.085 0.000 1.175 157 A CA 1.384 53.469 52.037 0.080 0.000 0.627 157 A CB -0.480 18.554 19.000 0.057 0.000 0.815 157 A HN 0.473 nan 8.150 nan 0.000 0.443 158 M N -2.481 117.175 119.600 0.094 0.000 2.288 158 M HA -0.006 4.474 4.480 0.000 0.000 0.266 158 M C 2.127 178.498 176.300 0.118 0.000 1.072 158 M CA 1.310 56.661 55.300 0.085 0.000 1.132 158 M CB -0.326 32.316 32.600 0.070 0.000 1.386 158 M HN 0.622 nan 8.290 nan 0.000 0.432 159 Y N 1.040 121.351 120.300 0.019 0.000 2.200 159 Y HA -0.180 4.371 4.550 0.002 0.000 0.290 159 Y C 2.399 178.310 175.900 0.019 0.000 1.137 159 Y CA 1.565 59.676 58.100 0.018 0.000 1.163 159 Y CB -0.106 38.365 38.460 0.018 0.000 0.988 159 Y HN 0.152 nan 8.280 nan 0.000 0.518 160 A N 0.733 123.565 122.820 0.021 0.000 1.902 160 A HA -0.171 4.149 4.320 0.000 0.000 0.217 160 A C 2.355 179.893 177.584 -0.076 0.000 1.181 160 A CA 1.857 53.854 52.037 -0.066 0.000 0.623 160 A CB -1.466 17.558 19.000 0.040 0.000 0.818 160 A HN 0.637 nan 8.150 nan 0.000 0.443 161 A N -0.169 122.638 122.820 -0.021 0.000 1.930 161 A HA -0.195 4.125 4.320 0.000 0.000 0.217 161 A C 2.048 179.600 177.584 -0.053 0.000 1.175 161 A CA 1.625 53.652 52.037 -0.016 0.000 0.627 161 A CB -0.726 18.285 19.000 0.019 0.000 0.815 161 A HN 0.697 nan 8.150 nan 0.000 0.443 162 N N -0.273 118.385 118.700 -0.069 0.000 2.142 162 N HA -0.173 4.567 4.740 0.000 0.000 0.186 162 N C 1.259 176.686 175.510 -0.138 0.000 1.023 162 N CA 1.354 54.356 53.050 -0.081 0.000 0.852 162 N CB -0.146 38.309 38.487 -0.053 0.000 0.998 162 N HN 0.405 nan 8.380 nan 0.000 0.424 163 N N 1.219 119.777 118.700 -0.235 0.000 2.223 163 N HA -0.071 4.670 4.740 0.000 0.000 0.185 163 N C 1.792 177.207 175.510 -0.159 0.000 1.016 163 N CA 0.626 53.538 53.050 -0.231 0.000 0.863 163 N CB -0.255 38.027 38.487 -0.342 0.000 0.983 163 N HN 0.392 nan 8.380 nan 0.000 0.429 164 I N 0.343 120.819 120.570 -0.156 0.000 2.315 164 I HA -0.188 3.983 4.170 0.000 0.000 0.248 164 I C 1.899 177.915 176.117 -0.167 0.000 1.117 164 I CA 0.756 61.935 61.300 -0.202 0.000 1.404 164 I CB -0.173 37.708 38.000 -0.198 0.000 1.071 164 I HN 0.016 nan 8.210 nan 0.000 0.419 165 S N 0.663 116.295 115.700 -0.114 0.000 2.368 165 S HA -0.146 4.324 4.470 0.000 0.000 0.224 165 S C 1.946 176.504 174.600 -0.070 0.000 1.029 165 S CA 1.133 59.283 58.200 -0.083 0.000 0.988 165 S CB -0.160 63.005 63.200 -0.058 0.000 0.838 165 S HN 0.380 nan 8.310 nan 0.000 0.462 166 K N 0.773 121.129 120.400 -0.073 0.000 2.057 166 K HA -0.067 4.253 4.320 0.000 0.000 0.207 166 K C 2.358 178.936 176.600 -0.037 0.000 1.049 166 K CA 1.247 57.501 56.287 -0.055 0.000 0.931 166 K CB -0.554 31.909 32.500 -0.061 0.000 0.714 166 K HN 0.438 nan 8.250 nan 0.000 0.440 167 G N 1.129 109.904 108.800 -0.042 0.000 2.443 167 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 167 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 167 G C 1.463 176.403 174.900 0.066 0.000 1.131 167 G CA 0.390 45.502 45.100 0.020 0.000 0.775 167 G HN 0.142 nan 8.290 nan 0.000 0.547 168 I N 0.040 120.598 120.570 -0.020 0.000 2.333 168 I HA -0.096 4.075 4.170 0.000 0.000 0.246 168 I C 2.704 178.834 176.117 0.021 0.000 1.106 168 I CA 0.170 61.465 61.300 -0.009 0.000 1.411 168 I CB -0.078 37.885 38.000 -0.062 0.000 1.082 168 I HN 0.014 nan 8.210 nan 0.000 0.420 169 V N 1.094 121.001 119.914 -0.011 0.000 2.214 169 V HA -0.380 3.740 4.120 0.000 0.000 0.247 169 V C 2.518 178.585 176.094 -0.045 0.000 1.051 169 V CA 2.298 64.582 62.300 -0.027 0.000 1.003 169 V CB -0.684 31.115 31.823 -0.039 0.000 0.635 169 V HN 0.361 nan 8.190 nan 0.000 0.447 170 K N -0.626 119.728 120.400 -0.077 0.000 2.163 170 K HA -0.246 4.074 4.320 0.000 0.000 0.210 170 K C 1.605 177.961 176.600 -0.405 0.000 1.048 170 K CA 2.212 58.358 56.287 -0.235 0.000 0.928 170 K CB -0.403 31.941 32.500 -0.261 0.000 0.716 170 K HN 0.670 nan 8.250 nan 0.000 0.459 171 Y N -1.484 118.788 120.300 -0.047 0.000 2.467 171 Y HA 0.380 4.930 4.550 0.000 0.000 0.250 171 Y C 1.609 177.485 175.900 -0.040 0.000 1.155 171 Y CA 0.116 58.191 58.100 -0.043 0.000 1.249 171 Y CB 0.212 38.644 38.460 -0.047 0.000 1.146 171 Y HN 0.082 nan 8.280 nan 0.000 0.524 172 A N 1.012 123.863 122.820 0.051 0.000 2.076 172 A HA -0.287 4.033 4.320 0.000 0.000 0.220 172 A C 1.766 179.357 177.584 0.011 0.000 1.160 172 A CA 2.303 54.353 52.037 0.023 0.000 0.653 172 A CB -0.780 18.219 19.000 -0.002 0.000 0.801 172 A HN 0.742 nan 8.150 nan 0.000 0.455 173 N N -0.653 118.045 118.700 -0.003 0.000 2.368 173 N HA -0.100 4.640 4.740 0.000 0.000 0.178 173 N C 1.583 177.096 175.510 0.005 0.000 1.021 173 N CA 1.260 54.304 53.050 -0.009 0.000 0.875 173 N CB -0.575 37.893 38.487 -0.031 0.000 1.020 173 N HN 0.330 nan 8.380 nan 0.000 0.433 174 S N -1.269 114.443 115.700 0.020 0.000 2.423 174 S HA 0.185 4.655 4.470 0.000 0.000 0.231 174 S C 1.090 175.718 174.600 0.047 0.000 1.014 174 S CA 0.533 58.758 58.200 0.042 0.000 0.965 174 S CB -0.520 62.734 63.200 0.089 0.000 0.785 174 S HN 0.584 nan 8.310 nan 0.000 0.495 175 G N 0.448 109.279 108.800 0.052 0.000 2.976 175 G HA2 0.486 4.446 3.960 0.000 0.000 0.276 175 G HA3 0.486 4.446 3.960 0.000 0.000 0.276 175 G C -0.293 174.617 174.900 0.017 0.000 1.207 175 G CA 0.001 45.119 45.100 0.029 0.000 0.803 175 G HN 0.469 nan 8.290 nan 0.000 0.572 176 S N -0.191 115.512 115.700 0.005 0.000 2.588 176 S HA 0.329 4.799 4.470 0.000 0.000 0.245 176 S C 0.636 175.231 174.600 -0.007 0.000 1.021 176 S CA 0.228 58.427 58.200 -0.002 0.000 1.006 176 S CB -0.128 63.066 63.200 -0.009 0.000 0.830 176 S HN 1.484 nan 8.310 nan 0.000 0.468 177 V N 0.697 120.610 119.914 -0.001 0.000 2.599 177 V HA 0.571 4.691 4.120 0.000 0.000 0.300 177 V C -0.129 175.953 176.094 -0.021 0.000 1.034 177 V CA -0.282 62.010 62.300 -0.013 0.000 1.115 177 V CB -0.019 31.799 31.823 -0.007 0.000 0.934 177 V HN 0.371 nan 8.190 nan 0.000 0.485 178 R N 3.624 124.099 120.500 -0.043 0.000 2.740 178 R HA 0.549 4.889 4.340 0.000 0.000 0.273 178 R C -1.310 174.927 176.300 -0.104 0.000 0.998 178 R CA -1.042 55.023 56.100 -0.057 0.000 0.900 178 R CB 1.955 32.228 30.300 -0.045 0.000 1.223 178 R HN 0.804 nan 8.270 nan 0.000 0.466 179 L N 1.586 122.745 121.223 -0.108 0.000 2.283 179 L HA 0.396 4.736 4.340 0.000 0.000 0.287 179 L C 1.081 177.829 176.870 -0.203 0.000 1.073 179 L CA 0.523 55.271 54.840 -0.154 0.000 0.822 179 L CB 1.139 43.142 42.059 -0.093 0.000 1.186 179 L HN 0.886 nan 8.230 nan 0.000 0.436 180 G N 3.106 111.641 108.800 -0.443 0.000 2.511 180 G HA2 0.435 4.395 3.960 0.000 0.000 0.217 180 G HA3 0.435 4.395 3.960 0.000 0.000 0.217 180 G C 0.571 175.400 174.900 -0.117 0.000 1.133 180 G CA 0.606 45.443 45.100 -0.439 0.000 0.792 180 G HN 1.159 nan 8.290 nan 0.000 0.539 181 G N -1.394 107.355 108.800 -0.084 0.000 2.356 181 G HA2 0.313 4.273 3.960 0.000 0.000 0.300 181 G HA3 0.313 4.273 3.960 0.000 0.000 0.300 181 G C -1.535 173.461 174.900 0.159 0.000 1.331 181 G CA -1.037 44.129 45.100 0.111 0.000 0.905 181 G HN 0.307 nan 8.290 nan 0.000 0.587 182 L N 0.060 121.373 121.223 0.150 0.000 2.325 182 L HA 0.701 5.041 4.340 0.000 0.000 0.278 182 L C -0.202 176.767 176.870 0.165 0.000 1.023 182 L CA -0.914 54.009 54.840 0.140 0.000 0.811 182 L CB 1.837 43.949 42.059 0.088 0.000 1.249 182 L HN 0.401 nan 8.230 nan 0.000 0.431 183 I N 2.112 122.775 120.570 0.156 0.000 2.389 183 I HA 0.227 4.398 4.170 0.000 0.000 0.288 183 I C -0.467 175.709 176.117 0.099 0.000 0.999 183 I CA -0.385 60.999 61.300 0.140 0.000 1.129 183 I CB 2.041 40.118 38.000 0.129 0.000 1.288 183 I HN 0.570 nan 8.210 nan 0.000 0.444 184 C N 6.785 126.141 119.300 0.094 0.000 2.265 184 C HA 0.340 4.800 4.460 0.000 0.000 0.332 184 C C 0.269 175.232 174.990 -0.044 0.000 1.248 184 C CA -0.493 58.570 59.018 0.075 0.000 1.727 184 C CB -0.890 26.968 27.740 0.198 0.000 2.348 184 C HN 0.758 nan 8.230 nan 0.000 0.519 185 N N 4.100 122.775 118.700 -0.042 0.000 2.415 185 N HA 0.105 4.845 4.740 0.000 0.000 0.246 185 N C -0.217 175.219 175.510 -0.122 0.000 1.078 185 N CA -0.085 52.901 53.050 -0.106 0.000 0.942 185 N CB 0.855 39.316 38.487 -0.044 0.000 1.140 185 N HN 0.764 nan 8.380 nan 0.000 0.501 186 S N 2.162 117.694 115.700 -0.281 0.000 2.537 186 S HA 0.066 4.536 4.470 0.000 0.000 0.286 186 S C 0.991 175.564 174.600 -0.045 0.000 1.299 186 S CA -0.047 58.076 58.200 -0.129 0.000 1.067 186 S CB 0.382 63.431 63.200 -0.252 0.000 0.864 186 S HN 0.503 nan 8.310 nan 0.000 0.494 187 R N 2.983 123.494 120.500 0.019 0.000 2.546 187 R HA 0.209 4.549 4.340 0.000 0.000 0.320 187 R C -0.130 176.188 176.300 0.030 0.000 1.021 187 R CA -0.169 55.939 56.100 0.015 0.000 1.088 187 R CB -0.571 29.740 30.300 0.019 0.000 1.278 187 R HN 0.832 nan 8.270 nan 0.000 0.557 188 N N 1.050 119.782 118.700 0.052 0.000 2.816 188 N HA -0.112 4.628 4.740 0.000 0.000 0.247 188 N C -0.961 174.583 175.510 0.057 0.000 1.100 188 N CA 1.060 54.146 53.050 0.060 0.000 0.687 188 N CB -1.093 37.415 38.487 0.036 0.000 1.003 188 N HN 0.106 nan 8.380 nan 0.000 0.554 189 T N 0.807 115.403 114.554 0.070 0.000 2.824 189 T HA 0.290 4.641 4.350 0.000 0.000 0.280 189 T C 0.018 174.750 174.700 0.053 0.000 0.995 189 T CA -0.556 61.577 62.100 0.056 0.000 1.009 189 T CB 1.517 70.416 68.868 0.052 0.000 0.955 189 T HN -0.007 nan 8.240 nan 0.000 0.452 190 D N 2.348 122.774 120.400 0.044 0.000 2.424 190 D HA 0.225 4.865 4.640 0.000 0.000 0.244 190 D C 0.725 177.050 176.300 0.042 0.000 1.134 190 D CA 0.071 54.094 54.000 0.037 0.000 0.881 190 D CB 0.336 41.159 40.800 0.039 0.000 1.191 190 D HN 0.484 nan 8.370 nan 0.000 0.445 191 R N 1.009 121.520 120.500 0.017 0.000 3.951 191 R HA -0.289 4.051 4.340 0.000 0.000 0.352 191 R C 0.941 177.196 176.300 -0.076 0.000 1.178 191 R CA 0.884 56.997 56.100 0.021 0.000 0.949 191 R CB -1.685 28.729 30.300 0.189 0.000 1.452 191 R HN 0.640 nan 8.270 nan 0.000 0.540 192 E N 1.863 122.027 120.200 -0.060 0.000 2.051 192 E HA -0.213 4.138 4.350 0.000 0.000 0.192 192 E C 1.713 178.249 176.600 -0.107 0.000 0.991 192 E CA 1.813 58.188 56.400 -0.041 0.000 0.799 192 E CB 0.066 29.820 29.700 0.089 0.000 0.748 192 E HN 0.514 nan 8.360 nan 0.000 0.449 193 D N 0.690 120.952 120.400 -0.230 0.000 2.097 193 D HA -0.251 4.389 4.640 0.000 0.000 0.195 193 D C 1.574 177.711 176.300 -0.272 0.000 0.989 193 D CA 1.597 55.383 54.000 -0.358 0.000 0.827 193 D CB -0.637 39.616 40.800 -0.911 0.000 0.966 193 D HN 0.534 nan 8.370 nan 0.000 0.456 194 E N 0.435 120.471 120.200 -0.273 0.000 2.204 194 E HA -0.115 4.236 4.350 0.000 0.000 0.194 194 E C 2.375 178.624 176.600 -0.585 0.000 0.989 194 E CA 0.298 56.545 56.400 -0.255 0.000 0.824 194 E CB -0.354 29.319 29.700 -0.045 0.000 0.756 194 E HN 0.217 nan 8.360 nan 0.000 0.477 195 L N 1.375 122.142 121.223 -0.759 0.000 2.072 195 L HA -0.092 4.248 4.340 0.000 0.000 0.205 195 L C 2.079 178.677 176.870 -0.454 0.000 1.079 195 L CA 1.380 55.618 54.840 -1.004 0.000 0.752 195 L CB -0.214 41.464 42.059 -0.635 0.000 0.906 195 L HN 0.068 nan 8.230 nan 0.000 0.436 196 I N -0.502 119.917 120.570 -0.250 0.000 2.353 196 I HA -0.207 3.963 4.170 0.000 0.000 0.248 196 I C 2.594 178.656 176.117 -0.091 0.000 1.119 196 I CA 1.126 62.360 61.300 -0.110 0.000 1.417 196 I CB -0.932 37.056 38.000 -0.020 0.000 1.078 196 I HN 0.254 nan 8.210 nan 0.000 0.421 197 I N 1.135 121.634 120.570 -0.118 0.000 2.163 197 I HA -0.299 3.871 4.170 0.000 0.000 0.243 197 I C 2.763 178.849 176.117 -0.052 0.000 1.085 197 I CA 1.487 62.747 61.300 -0.067 0.000 1.347 197 I CB -0.386 37.571 38.000 -0.071 0.000 1.044 197 I HN 0.130 nan 8.210 nan 0.000 0.408 198 A N 0.517 123.279 122.820 -0.097 0.000 1.883 198 A HA -0.257 4.063 4.320 0.000 0.000 0.217 198 A C 2.266 179.847 177.584 -0.004 0.000 1.186 198 A CA 1.858 53.884 52.037 -0.019 0.000 0.624 198 A CB -0.912 18.086 19.000 -0.003 0.000 0.822 198 A HN 0.411 nan 8.150 nan 0.000 0.444 199 L N -0.507 120.691 121.223 -0.042 0.000 2.093 199 L HA -0.024 4.317 4.340 0.000 0.000 0.208 199 L C 2.696 179.569 176.870 0.005 0.000 1.085 199 L CA 2.013 56.848 54.840 -0.009 0.000 0.755 199 L CB -0.631 41.418 42.059 -0.017 0.000 0.904 199 L HN 0.353 nan 8.230 nan 0.000 0.435 200 A N -0.404 122.417 122.820 0.001 0.000 1.883 200 A HA -0.285 4.035 4.320 0.000 0.000 0.217 200 A C 2.290 179.884 177.584 0.018 0.000 1.186 200 A CA 1.996 54.042 52.037 0.015 0.000 0.624 200 A CB -1.058 17.955 19.000 0.021 0.000 0.822 200 A HN 0.673 nan 8.150 nan 0.000 0.444 201 N N -0.514 118.197 118.700 0.018 0.000 2.043 201 N HA -0.219 4.521 4.740 0.000 0.000 0.193 201 N C 1.765 177.290 175.510 0.024 0.000 1.037 201 N CA 1.909 54.974 53.050 0.024 0.000 0.851 201 N CB -0.156 38.349 38.487 0.030 0.000 1.027 201 N HN 0.301 nan 8.380 nan 0.000 0.422 202 K N 0.824 121.240 120.400 0.028 0.000 2.032 202 K HA 0.022 4.342 4.320 0.000 0.000 0.209 202 K C 1.912 178.524 176.600 0.019 0.000 1.048 202 K CA 0.676 56.979 56.287 0.028 0.000 0.927 202 K CB -0.377 32.145 32.500 0.036 0.000 0.712 202 K HN 0.177 nan 8.250 nan 0.000 0.441 203 L N -0.486 120.747 121.223 0.015 0.000 2.362 203 L HA 0.002 4.342 4.340 0.000 0.000 0.219 203 L C 0.928 177.802 176.870 0.006 0.000 1.134 203 L CA 1.696 56.541 54.840 0.008 0.000 0.807 203 L CB -1.334 40.727 42.059 0.005 0.000 0.927 203 L HN 0.611 nan 8.230 nan 0.000 0.447 204 G N 0.169 108.976 108.800 0.011 0.000 2.212 204 G HA2 -0.262 3.698 3.960 0.000 0.000 0.255 204 G HA3 -0.262 3.698 3.960 0.000 0.000 0.255 204 G C 0.352 175.258 174.900 0.010 0.000 1.062 204 G CA 0.642 45.748 45.100 0.010 0.000 0.815 204 G HN 0.389 nan 8.290 nan 0.000 0.497 205 T N -1.346 113.216 114.554 0.014 0.000 2.538 205 T HA 0.768 5.118 4.350 0.000 0.000 0.237 205 T C -0.434 174.285 174.700 0.032 0.000 0.818 205 T CA 0.774 62.885 62.100 0.018 0.000 1.193 205 T CB 1.254 70.129 68.868 0.011 0.000 1.497 205 T HN 1.128 nan 8.240 nan 0.000 0.503 206 Q N 0.422 120.250 119.800 0.047 0.000 2.416 206 Q HA 0.549 4.889 4.340 0.000 0.000 0.281 206 Q C -1.185 174.862 176.000 0.078 0.000 1.067 206 Q CA -0.948 54.891 55.803 0.060 0.000 0.809 206 Q CB 1.929 30.712 28.738 0.075 0.000 1.418 206 Q HN 0.679 nan 8.270 nan 0.000 0.411 207 M N 4.170 123.813 119.600 0.072 0.000 2.435 207 M HA 0.250 4.730 4.480 0.000 0.000 0.344 207 M C -0.049 176.322 176.300 0.118 0.000 1.329 207 M CA -0.220 55.133 55.300 0.088 0.000 1.320 207 M CB 0.231 32.865 32.600 0.057 0.000 1.309 207 M HN 1.000 nan 8.290 nan 0.000 0.451 208 I N 2.837 123.504 120.570 0.163 0.000 2.530 208 I HA -0.189 3.981 4.170 0.000 0.000 0.257 208 I C -0.141 176.120 176.117 0.241 0.000 1.179 208 I CA 1.361 62.776 61.300 0.191 0.000 1.440 208 I CB 0.015 38.156 38.000 0.234 0.000 1.087 208 I HN 0.796 nan 8.210 nan 0.000 0.440 209 H N -1.887 117.242 119.070 0.098 0.000 3.020 209 H HA 0.207 4.763 4.556 0.000 0.000 0.303 209 H C -1.688 173.723 175.328 0.139 0.000 1.332 209 H CA -0.855 55.251 56.048 0.095 0.000 1.282 209 H CB 0.802 30.591 29.762 0.045 0.000 1.928 209 H HN -0.088 nan 8.280 nan 0.000 0.519 210 F N 5.058 124.633 119.950 -0.624 0.000 2.375 210 F HA 0.548 5.075 4.527 0.000 0.000 0.361 210 F C -1.318 174.314 175.800 -0.280 0.000 1.117 210 F CA -0.629 57.175 58.000 -0.327 0.000 1.037 210 F CB 0.664 39.492 39.000 -0.287 0.000 1.192 210 F HN 0.303 nan 8.300 nan 0.000 0.452 211 V N 9.065 128.657 119.914 -0.537 0.000 2.385 211 V HA 0.338 4.459 4.120 0.000 0.000 0.269 211 V C -1.893 173.778 176.094 -0.706 0.000 1.043 211 V CA -1.426 60.650 62.300 -0.373 0.000 0.906 211 V CB 0.658 32.421 31.823 -0.099 0.000 0.995 211 V HN 0.611 nan 8.190 nan 0.000 0.467 212 P HA 0.326 nan 4.420 nan 0.000 0.278 212 P C -0.749 176.422 177.300 -0.215 0.000 1.266 212 P CA -0.836 62.023 63.100 -0.403 0.000 0.807 212 P CB 1.097 32.696 31.700 -0.168 0.000 1.094 213 R N 1.752 122.175 120.500 -0.129 0.000 2.267 213 R HA 0.327 4.667 4.340 0.000 0.000 0.319 213 R C -0.167 176.106 176.300 -0.045 0.000 1.067 213 R CA 0.285 56.343 56.100 -0.069 0.000 0.936 213 R CB -0.233 30.046 30.300 -0.034 0.000 1.006 213 R HN 0.525 nan 8.270 nan 0.000 0.452 214 D N 1.947 122.324 120.400 -0.038 0.000 2.736 214 D HA 0.095 4.736 4.640 0.000 0.000 0.243 214 D C 0.249 176.543 176.300 -0.009 0.000 1.304 214 D CA -0.429 53.558 54.000 -0.021 0.000 0.934 214 D CB 0.947 41.729 40.800 -0.030 0.000 1.382 214 D HN 0.385 nan 8.370 nan 0.000 0.571 215 N N 1.591 120.289 118.700 -0.004 0.000 2.588 215 N HA -0.139 4.602 4.740 0.000 0.000 0.190 215 N C 1.706 177.212 175.510 -0.006 0.000 1.094 215 N CA 0.369 53.415 53.050 -0.007 0.000 0.921 215 N CB 0.400 38.886 38.487 -0.001 0.000 0.959 215 N HN 0.184 nan 8.380 nan 0.000 0.448 216 V N -0.511 119.415 119.914 0.020 0.000 2.970 216 V HA -0.084 4.036 4.120 0.000 0.000 0.260 216 V C 1.631 177.705 176.094 -0.032 0.000 1.100 216 V CA 0.974 63.304 62.300 0.050 0.000 1.122 216 V CB -0.005 31.906 31.823 0.147 0.000 0.721 216 V HN 0.100 nan 8.190 nan 0.000 0.483 217 V N -0.203 119.699 119.914 -0.020 0.000 2.283 217 V HA -0.202 3.918 4.120 0.000 0.000 0.243 217 V C 2.475 178.513 176.094 -0.093 0.000 1.039 217 V CA 2.033 64.313 62.300 -0.033 0.000 1.016 217 V CB -0.651 31.178 31.823 0.010 0.000 0.650 217 V HN 0.495 nan 8.190 nan 0.000 0.449 218 Q N -0.248 119.507 119.800 -0.075 0.000 2.170 218 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 218 Q C 2.308 178.231 176.000 -0.129 0.000 0.976 218 Q CA 1.483 57.236 55.803 -0.084 0.000 0.858 218 Q CB -0.395 28.310 28.738 -0.055 0.000 0.907 218 Q HN 0.481 nan 8.270 nan 0.000 0.433 219 R N -0.441 119.962 120.500 -0.162 0.000 2.070 219 R HA -0.043 4.297 4.340 0.000 0.000 0.233 219 R C 2.082 178.095 176.300 -0.478 0.000 1.137 219 R CA 1.357 57.307 56.100 -0.249 0.000 0.945 219 R CB -0.408 29.774 30.300 -0.196 0.000 0.845 219 R HN 0.287 nan 8.270 nan 0.000 0.430 220 A N 0.758 123.170 122.820 -0.681 0.000 2.067 220 A HA -0.145 4.175 4.320 0.000 0.000 0.219 220 A C 1.812 179.203 177.584 -0.322 0.000 1.158 220 A CA 1.112 52.693 52.037 -0.760 0.000 0.661 220 A CB -0.249 18.383 19.000 -0.613 0.000 0.801 220 A HN 0.352 nan 8.150 nan 0.000 0.452 221 E N -0.154 119.912 120.200 -0.223 0.000 2.077 221 E HA -0.155 4.195 4.350 0.000 0.000 0.193 221 E C 1.779 178.313 176.600 -0.111 0.000 0.989 221 E CA 1.247 57.566 56.400 -0.135 0.000 0.800 221 E CB -0.269 29.367 29.700 -0.105 0.000 0.746 221 E HN 0.721 nan 8.360 nan 0.000 0.452 222 I N 0.677 121.173 120.570 -0.124 0.000 2.264 222 I HA -0.250 3.920 4.170 0.000 0.000 0.248 222 I C 2.004 178.075 176.117 -0.076 0.000 1.111 222 I CA 0.914 62.161 61.300 -0.088 0.000 1.382 222 I CB -0.141 37.808 38.000 -0.085 0.000 1.060 222 I HN -0.075 nan 8.210 nan 0.000 0.418 223 R N 1.174 121.611 120.500 -0.106 0.000 2.339 223 R HA 0.044 4.384 4.340 0.000 0.000 0.199 223 R C 0.120 176.410 176.300 -0.017 0.000 1.018 223 R CA 0.116 56.174 56.100 -0.071 0.000 1.036 223 R CB -0.513 29.737 30.300 -0.083 0.000 0.899 223 R HN 0.240 nan 8.270 nan 0.000 0.473 224 R N -0.087 120.407 120.500 -0.009 0.000 3.332 224 R HA -0.167 4.173 4.340 0.000 0.000 0.263 224 R C -0.234 176.154 176.300 0.146 0.000 1.053 224 R CA 1.223 57.352 56.100 0.048 0.000 0.705 224 R CB -2.199 28.148 30.300 0.078 0.000 1.166 224 R HN 0.355 nan 8.270 nan 0.000 0.427 225 M N -3.271 116.358 119.600 0.048 0.000 2.813 225 M HA 0.466 4.946 4.480 0.000 0.000 0.270 225 M C 0.012 176.258 176.300 -0.090 0.000 1.267 225 M CA -0.903 54.421 55.300 0.040 0.000 0.822 225 M CB 1.947 34.705 32.600 0.264 0.000 1.671 225 M HN 0.034 nan 8.290 nan 0.000 0.468 226 T N -1.073 113.388 114.554 -0.155 0.000 2.816 226 T HA 0.412 4.762 4.350 0.000 0.000 0.282 226 T C 0.960 175.614 174.700 -0.076 0.000 0.993 226 T CA -0.713 61.270 62.100 -0.197 0.000 0.994 226 T CB 1.235 69.900 68.868 -0.338 0.000 1.025 226 T HN 0.481 nan 8.240 nan 0.000 0.529 227 V N 1.061 120.960 119.914 -0.025 0.000 2.667 227 V HA -0.074 4.046 4.120 0.000 0.000 0.252 227 V C 2.419 178.592 176.094 0.131 0.000 1.065 227 V CA 0.887 63.270 62.300 0.140 0.000 1.083 227 V CB -0.854 31.116 31.823 0.246 0.000 0.692 227 V HN 0.750 nan 8.190 nan 0.000 0.468 228 I N 0.323 120.901 120.570 0.012 0.000 2.133 228 I HA -0.214 3.956 4.170 0.000 0.000 0.238 228 I C 2.536 178.644 176.117 -0.014 0.000 1.074 228 I CA 1.918 63.214 61.300 -0.007 0.000 1.342 228 I CB -1.000 36.952 38.000 -0.080 0.000 1.053 228 I HN 0.459 nan 8.210 nan 0.000 0.404 229 E N 0.025 120.134 120.200 -0.151 0.000 2.150 229 E HA -0.262 4.088 4.350 0.000 0.000 0.193 229 E C 2.329 178.993 176.600 0.107 0.000 0.985 229 E CA 0.841 57.232 56.400 -0.015 0.000 0.814 229 E CB -0.189 29.397 29.700 -0.190 0.000 0.752 229 E HN 0.391 nan 8.360 nan 0.000 0.466 230 Y N 1.471 121.758 120.300 -0.022 0.000 2.036 230 Y HA -0.180 4.371 4.550 0.001 0.000 0.273 230 Y C 0.707 176.613 175.900 0.010 0.000 1.135 230 Y CA 1.998 60.098 58.100 -0.000 0.000 1.106 230 Y CB 0.110 38.564 38.460 -0.011 0.000 0.976 230 Y HN -0.054 nan 8.280 nan 0.000 0.483 231 D N -0.133 120.166 120.400 -0.169 0.000 2.429 231 D HA 0.221 4.862 4.640 0.000 0.000 0.255 231 D C -2.242 174.031 176.300 -0.045 0.000 1.257 231 D CA -2.115 51.743 54.000 -0.237 0.000 0.890 231 D CB 0.962 41.534 40.800 -0.380 0.000 1.267 231 D HN 0.092 nan 8.370 nan 0.000 0.521 232 P HA -0.142 nan 4.420 nan 0.000 0.226 232 P C 0.845 178.150 177.300 0.008 0.000 1.146 232 P CA 0.608 63.721 63.100 0.022 0.000 0.773 232 P CB 0.375 32.096 31.700 0.036 0.000 0.772 233 K N -0.329 120.062 120.400 -0.016 0.000 2.446 233 K HA 0.283 4.604 4.320 0.000 0.000 0.203 233 K C 0.319 176.910 176.600 -0.014 0.000 1.027 233 K CA -0.331 55.946 56.287 -0.016 0.000 1.166 233 K CB 0.055 32.540 32.500 -0.026 0.000 0.869 233 K HN -0.039 nan 8.250 nan 0.000 0.504 234 A N 1.176 123.994 122.820 -0.003 0.000 2.340 234 A HA 0.179 4.500 4.320 0.000 0.000 0.268 234 A C 0.598 178.181 177.584 -0.001 0.000 1.100 234 A CA -0.407 51.635 52.037 0.009 0.000 0.803 234 A CB 0.591 19.620 19.000 0.048 0.000 1.043 234 A HN 0.316 nan 8.150 nan 0.000 0.488 235 K N 0.656 121.051 120.400 -0.007 0.000 2.097 235 K HA -0.193 4.127 4.320 0.000 0.000 0.206 235 K C 1.837 178.406 176.600 -0.053 0.000 1.049 235 K CA 1.814 58.088 56.287 -0.021 0.000 0.933 235 K CB 0.008 32.500 32.500 -0.014 0.000 0.717 235 K HN 0.778 nan 8.250 nan 0.000 0.442 236 Q N 1.137 120.898 119.800 -0.065 0.000 2.167 236 Q HA -0.048 4.293 4.340 0.000 0.000 0.202 236 Q C 1.868 177.735 176.000 -0.222 0.000 0.970 236 Q CA 1.410 57.114 55.803 -0.165 0.000 0.855 236 Q CB -0.163 28.504 28.738 -0.118 0.000 0.911 236 Q HN 0.317 nan 8.270 nan 0.000 0.438 237 A N 0.314 123.104 122.820 -0.051 0.000 1.978 237 A HA -0.188 4.132 4.320 0.000 0.000 0.220 237 A C 1.610 179.183 177.584 -0.018 0.000 1.170 237 A CA 1.792 53.850 52.037 0.034 0.000 0.636 237 A CB -0.534 18.500 19.000 0.057 0.000 0.810 237 A HN 0.403 nan 8.150 nan 0.000 0.448 238 D N -0.429 119.936 120.400 -0.060 0.000 2.277 238 D HA -0.056 4.585 4.640 0.000 0.000 0.208 238 D C 1.823 178.062 176.300 -0.100 0.000 0.962 238 D CA 0.620 54.588 54.000 -0.054 0.000 0.865 238 D CB -0.118 40.663 40.800 -0.031 0.000 0.939 238 D HN 0.475 nan 8.370 nan 0.000 0.510 239 E N -0.193 119.888 120.200 -0.197 0.000 2.152 239 E HA -0.132 4.219 4.350 0.000 0.000 0.192 239 E C 1.764 178.134 176.600 -0.383 0.000 0.983 239 E CA 0.609 56.867 56.400 -0.236 0.000 0.818 239 E CB -0.139 29.395 29.700 -0.277 0.000 0.758 239 E HN 0.433 nan 8.360 nan 0.000 0.467 240 Y N 1.075 121.280 120.300 -0.158 0.000 2.263 240 Y HA -0.022 4.528 4.550 0.000 0.000 0.292 240 Y C 2.453 178.225 175.900 -0.213 0.000 1.130 240 Y CA 0.631 58.607 58.100 -0.207 0.000 1.179 240 Y CB -0.410 37.956 38.460 -0.156 0.000 0.998 240 Y HN -0.053 nan 8.280 nan 0.000 0.532 241 R N -0.082 120.411 120.500 -0.012 0.000 2.081 241 R HA -0.153 4.187 4.340 0.000 0.000 0.235 241 R C 2.507 178.755 176.300 -0.087 0.000 1.131 241 R CA 1.281 57.357 56.100 -0.040 0.000 0.960 241 R CB -0.626 29.663 30.300 -0.018 0.000 0.856 241 R HN 0.312 nan 8.270 nan 0.000 0.436 242 A N 1.378 124.118 122.820 -0.133 0.000 1.858 242 A HA -0.174 4.147 4.320 0.000 0.000 0.216 242 A C 2.113 179.556 177.584 -0.235 0.000 1.190 242 A CA 1.340 53.288 52.037 -0.148 0.000 0.617 242 A CB -0.669 18.261 19.000 -0.116 0.000 0.827 242 A HN 0.279 nan 8.150 nan 0.000 0.443 243 L N -0.014 120.923 121.223 -0.476 0.000 2.012 243 L HA -0.125 4.215 4.340 0.000 0.000 0.210 243 L C 2.586 179.326 176.870 -0.216 0.000 1.073 243 L CA 2.532 57.135 54.840 -0.394 0.000 0.748 243 L CB -1.011 40.801 42.059 -0.412 0.000 0.891 243 L HN 0.363 nan 8.230 nan 0.000 0.431 244 A N 0.003 122.707 122.820 -0.194 0.000 1.873 244 A HA -0.312 4.008 4.320 0.000 0.000 0.218 244 A C 2.530 180.041 177.584 -0.122 0.000 1.193 244 A CA 2.216 54.144 52.037 -0.182 0.000 0.629 244 A CB -0.780 18.129 19.000 -0.153 0.000 0.826 244 A HN 0.584 nan 8.150 nan 0.000 0.447 245 R N -0.021 120.434 120.500 -0.075 0.000 2.152 245 R HA -0.074 4.267 4.340 0.000 0.000 0.232 245 R C 1.913 178.214 176.300 0.002 0.000 1.117 245 R CA 1.862 57.948 56.100 -0.022 0.000 0.981 245 R CB -0.238 30.056 30.300 -0.009 0.000 0.870 245 R HN 0.544 nan 8.270 nan 0.000 0.451 246 K N -0.537 119.855 120.400 -0.013 0.000 2.167 246 K HA -0.004 4.316 4.320 0.000 0.000 0.203 246 K C 1.873 178.499 176.600 0.042 0.000 1.052 246 K CA 1.090 57.395 56.287 0.030 0.000 0.956 246 K CB 0.177 32.702 32.500 0.042 0.000 0.735 246 K HN 0.017 nan 8.250 nan 0.000 0.451 247 V N 1.082 120.975 119.914 -0.035 0.000 2.270 247 V HA -0.214 3.907 4.120 0.000 0.000 0.245 247 V C 2.273 178.423 176.094 0.094 0.000 1.043 247 V CA 1.426 63.694 62.300 -0.052 0.000 1.014 247 V CB -0.247 31.421 31.823 -0.259 0.000 0.645 247 V HN 0.039 nan 8.190 nan 0.000 0.447 248 V N 0.207 120.164 119.914 0.071 0.000 2.287 248 V HA -0.247 3.874 4.120 0.000 0.000 0.248 248 V C 1.606 177.816 176.094 0.193 0.000 1.053 248 V CA 2.120 64.550 62.300 0.217 0.000 1.027 248 V CB -0.600 31.325 31.823 0.169 0.000 0.646 248 V HN 0.577 nan 8.190 nan 0.000 0.447 249 D N 0.090 120.566 120.400 0.126 0.000 2.370 249 D HA 0.080 4.720 4.640 0.000 0.000 0.230 249 D C 0.371 176.738 176.300 0.113 0.000 1.143 249 D CA -0.008 54.056 54.000 0.108 0.000 0.834 249 D CB -0.441 40.406 40.800 0.079 0.000 0.944 249 D HN 0.357 nan 8.370 nan 0.000 0.504 250 N N 1.593 120.382 118.700 0.148 0.000 2.420 250 N HA -0.031 4.709 4.740 0.000 0.000 0.262 250 N C 0.904 176.491 175.510 0.130 0.000 1.144 250 N CA 0.070 53.215 53.050 0.158 0.000 0.952 250 N CB 1.037 39.671 38.487 0.244 0.000 1.081 250 N HN -0.072 nan 8.380 nan 0.000 0.480 251 K N 3.464 123.922 120.400 0.097 0.000 2.202 251 K HA 0.109 4.429 4.320 0.000 0.000 0.201 251 K C 0.221 176.859 176.600 0.064 0.000 1.051 251 K CA 0.031 56.361 56.287 0.072 0.000 0.977 251 K CB 0.094 32.627 32.500 0.056 0.000 0.792 251 K HN 0.398 nan 8.250 nan 0.000 0.469 252 L N 3.512 124.776 121.223 0.069 0.000 2.574 252 L HA 0.097 4.437 4.340 0.000 0.000 0.281 252 L C -1.222 175.671 176.870 0.037 0.000 1.212 252 L CA 0.390 55.261 54.840 0.052 0.000 1.082 252 L CB 0.134 42.227 42.059 0.057 0.000 1.362 252 L HN 0.136 nan 8.230 nan 0.000 0.451 253 L N 6.051 127.285 121.223 0.017 0.000 2.318 253 L HA 0.505 4.846 4.340 0.000 0.000 0.277 253 L C -0.022 176.839 176.870 -0.016 0.000 1.008 253 L CA -0.333 54.498 54.840 -0.014 0.000 0.846 253 L CB 1.383 43.436 42.059 -0.010 0.000 1.220 253 L HN 0.328 nan 8.230 nan 0.000 0.423 254 V N 1.328 121.226 119.914 -0.025 0.000 3.204 254 V HA 0.648 4.768 4.120 0.000 0.000 0.316 254 V C 0.022 176.101 176.094 -0.026 0.000 1.160 254 V CA -0.976 61.313 62.300 -0.018 0.000 1.044 254 V CB 2.720 34.538 31.823 -0.009 0.000 1.136 254 V HN 0.419 nan 8.190 nan 0.000 0.455 255 I N 3.478 124.037 120.570 -0.019 0.000 2.307 255 I HA 0.395 4.566 4.170 0.000 0.000 0.289 255 I C -2.111 173.994 176.117 -0.020 0.000 1.021 255 I CA -1.770 59.517 61.300 -0.021 0.000 1.224 255 I CB 1.680 39.670 38.000 -0.016 0.000 1.376 255 I HN 0.604 nan 8.210 nan 0.000 0.470 256 P HA 0.040 nan 4.420 nan 0.000 0.269 256 P C -1.043 176.246 177.300 -0.018 0.000 1.215 256 P CA -0.256 62.831 63.100 -0.022 0.000 0.780 256 P CB 0.703 32.384 31.700 -0.030 0.000 0.898 257 N N 2.580 121.273 118.700 -0.012 0.000 2.707 257 N HA 0.303 5.043 4.740 0.000 0.000 0.235 257 N C -2.424 173.082 175.510 -0.007 0.000 1.028 257 N CA -1.417 51.627 53.050 -0.009 0.000 0.906 257 N CB 0.245 38.730 38.487 -0.002 0.000 1.131 257 N HN 0.257 nan 8.380 nan 0.000 0.509 258 P HA 0.114 nan 4.420 nan 0.000 0.269 258 P C 0.323 177.625 177.300 0.002 0.000 1.217 258 P CA -0.115 62.979 63.100 -0.010 0.000 0.783 258 P CB 0.782 32.469 31.700 -0.020 0.000 0.898 259 I N -2.037 118.539 120.570 0.011 0.000 2.947 259 I HA 0.654 4.824 4.170 0.000 0.000 0.314 259 I C 0.313 176.449 176.117 0.031 0.000 1.028 259 I CA -0.834 60.480 61.300 0.023 0.000 1.077 259 I CB 1.851 39.870 38.000 0.032 0.000 1.274 259 I HN 0.274 nan 8.210 nan 0.000 0.485 260 T N 0.099 114.674 114.554 0.035 0.000 2.824 260 T HA 0.233 4.583 4.350 0.000 0.000 0.277 260 T C 0.957 175.691 174.700 0.057 0.000 0.975 260 T CA -0.732 61.393 62.100 0.042 0.000 0.966 260 T CB 1.200 70.087 68.868 0.032 0.000 1.054 260 T HN 0.668 nan 8.240 nan 0.000 0.533 261 M N 0.584 120.222 119.600 0.063 0.000 2.213 261 M HA -0.050 4.430 4.480 0.000 0.000 0.263 261 M C 1.392 177.722 176.300 0.049 0.000 1.062 261 M CA 1.436 56.776 55.300 0.067 0.000 1.105 261 M CB -1.619 31.015 32.600 0.055 0.000 1.385 261 M HN 0.722 nan 8.290 nan 0.000 0.417 262 D N 0.002 120.425 120.400 0.039 0.000 2.097 262 D HA -0.149 4.491 4.640 0.000 0.000 0.195 262 D C 1.931 178.254 176.300 0.038 0.000 0.989 262 D CA 1.294 55.313 54.000 0.032 0.000 0.827 262 D CB -0.199 40.616 40.800 0.025 0.000 0.966 262 D HN 0.464 nan 8.370 nan 0.000 0.456 263 E N 0.242 120.466 120.200 0.041 0.000 2.085 263 E HA -0.181 4.169 4.350 0.000 0.000 0.194 263 E C 2.268 178.904 176.600 0.059 0.000 0.994 263 E CA 0.451 56.879 56.400 0.046 0.000 0.801 263 E CB -0.187 29.538 29.700 0.042 0.000 0.743 263 E HN 0.267 nan 8.360 nan 0.000 0.453 264 L N 1.197 122.458 121.223 0.063 0.000 1.994 264 L HA -0.208 4.132 4.340 0.000 0.000 0.208 264 L C 2.318 179.231 176.870 0.071 0.000 1.071 264 L CA 1.468 56.352 54.840 0.074 0.000 0.745 264 L CB -0.097 42.016 42.059 0.090 0.000 0.892 264 L HN 0.103 nan 8.230 nan 0.000 0.431 265 E N -0.674 119.560 120.200 0.057 0.000 2.153 265 E HA -0.283 4.067 4.350 0.000 0.000 0.194 265 E C 1.897 178.529 176.600 0.053 0.000 0.988 265 E CA 1.110 57.539 56.400 0.047 0.000 0.811 265 E CB -0.097 29.621 29.700 0.030 0.000 0.746 265 E HN 0.544 nan 8.360 nan 0.000 0.466 266 E N 1.434 121.666 120.200 0.052 0.000 2.017 266 E HA -0.217 4.134 4.350 0.000 0.000 0.193 266 E C 2.255 178.903 176.600 0.080 0.000 0.997 266 E CA 0.827 57.256 56.400 0.049 0.000 0.804 266 E CB -0.098 29.628 29.700 0.043 0.000 0.757 266 E HN 0.198 nan 8.360 nan 0.000 0.448 267 L N 0.675 121.967 121.223 0.115 0.000 1.978 267 L HA -0.271 4.069 4.340 0.000 0.000 0.218 267 L C 2.814 179.837 176.870 0.256 0.000 1.075 267 L CA 1.383 56.349 54.840 0.209 0.000 0.767 267 L CB -0.456 41.702 42.059 0.166 0.000 0.890 267 L HN 0.271 nan 8.230 nan 0.000 0.434 268 L N -1.373 119.946 121.223 0.160 0.000 2.127 268 L HA -0.285 4.055 4.340 0.000 0.000 0.211 268 L C 2.597 179.543 176.870 0.127 0.000 1.089 268 L CA 1.383 56.308 54.840 0.142 0.000 0.757 268 L CB -0.368 41.742 42.059 0.085 0.000 0.899 268 L HN 0.360 nan 8.230 nan 0.000 0.434 269 M N -0.575 119.076 119.600 0.084 0.000 2.156 269 M HA -0.162 4.318 4.480 0.000 0.000 0.264 269 M C 2.172 178.476 176.300 0.007 0.000 1.067 269 M CA 1.594 56.918 55.300 0.041 0.000 1.131 269 M CB -0.358 32.254 32.600 0.019 0.000 1.368 269 M HN 0.296 nan 8.290 nan 0.000 0.416 270 E N -0.211 119.970 120.200 -0.032 0.000 2.472 270 E HA -0.146 4.205 4.350 0.000 0.000 0.200 270 E C 0.801 177.156 176.600 -0.408 0.000 1.046 270 E CA 0.908 57.180 56.400 -0.213 0.000 0.871 270 E CB -0.280 29.249 29.700 -0.285 0.000 0.806 270 E HN 0.469 nan 8.360 nan 0.000 0.533 271 F N 0.466 120.417 119.950 0.002 0.000 2.639 271 F HA 0.362 4.888 4.527 -0.000 0.000 0.302 271 F C 1.439 177.239 175.800 0.000 0.000 1.097 271 F CA 0.211 58.211 58.000 -0.000 0.000 1.294 271 F CB 1.263 40.264 39.000 0.001 0.000 1.027 271 F HN 0.158 nan 8.300 nan 0.000 0.550 272 G N 0.394 109.244 108.800 0.085 0.000 2.153 272 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 272 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 272 G C 0.968 175.910 174.900 0.070 0.000 0.994 272 G CA 0.629 45.765 45.100 0.059 0.000 0.698 272 G HN 0.257 nan 8.290 nan 0.000 0.521 273 I N -0.567 120.057 120.570 0.091 0.000 2.556 273 I HA 0.330 4.501 4.170 0.000 0.000 0.251 273 I C 1.726 177.872 176.117 0.048 0.000 1.105 273 I CA 0.806 62.148 61.300 0.070 0.000 1.436 273 I CB -0.598 37.450 38.000 0.080 0.000 1.139 273 I HN 0.431 nan 8.210 nan 0.000 0.438 274 M N 1.487 121.116 119.600 0.049 0.000 2.300 274 M HA 0.226 4.706 4.480 0.000 0.000 0.348 274 M C -0.300 176.014 176.300 0.022 0.000 1.151 274 M CA -0.463 54.856 55.300 0.032 0.000 1.046 274 M CB 1.250 33.870 32.600 0.033 0.000 1.647 274 M HN -0.032 nan 8.290 nan 0.000 0.451 275 E N 2.975 123.184 120.200 0.014 0.000 2.392 275 E HA 0.153 4.503 4.350 0.000 0.000 0.264 275 E C -0.855 175.748 176.600 0.005 0.000 1.024 275 E CA -0.091 56.314 56.400 0.008 0.000 0.903 275 E CB 0.979 30.682 29.700 0.006 0.000 0.963 275 E HN 0.490 nan 8.360 nan 0.000 0.432 276 V N 2.848 122.763 119.914 0.002 0.000 2.530 276 V HA 0.011 4.131 4.120 0.000 0.000 0.282 276 V C 0.822 176.916 176.094 -0.001 0.000 1.048 276 V CA -0.219 62.081 62.300 -0.001 0.000 0.997 276 V CB 0.925 32.745 31.823 -0.005 0.000 0.987 276 V HN 0.589 nan 8.190 nan 0.000 0.477 277 E N 3.509 123.708 120.200 -0.000 0.000 2.373 277 E HA 0.060 4.410 4.350 0.000 0.000 0.267 277 E C -0.756 175.842 176.600 -0.002 0.000 1.032 277 E CA -0.544 55.855 56.400 -0.001 0.000 0.889 277 E CB 0.824 30.524 29.700 -0.001 0.000 0.984 277 E HN 0.712 nan 8.360 nan 0.000 0.425 278 D N 3.895 124.294 120.400 -0.002 0.000 2.412 278 D HA 0.050 4.690 4.640 0.000 0.000 0.224 278 D C 0.546 176.845 176.300 -0.002 0.000 1.093 278 D CA -0.301 53.697 54.000 -0.002 0.000 0.850 278 D CB 1.296 42.094 40.800 -0.003 0.000 1.046 278 D HN 0.525 nan 8.370 nan 0.000 0.507 279 E N 1.936 122.135 120.200 -0.002 0.000 2.097 279 E HA -0.214 4.136 4.350 0.000 0.000 0.196 279 E C 1.774 178.374 176.600 -0.002 0.000 1.000 279 E CA 1.838 58.237 56.400 -0.002 0.000 0.804 279 E CB 0.062 29.761 29.700 -0.002 0.000 0.740 279 E HN 0.512 nan 8.360 nan 0.000 0.454 280 S N 0.402 116.101 115.700 -0.002 0.000 2.368 280 S HA -0.200 4.270 4.470 0.000 0.000 0.225 280 S C 2.086 176.685 174.600 -0.002 0.000 1.030 280 S CA 1.364 59.563 58.200 -0.002 0.000 0.999 280 S CB -0.904 62.295 63.200 -0.002 0.000 0.844 280 S HN 0.537 nan 8.310 nan 0.000 0.459 281 I N 0.008 120.577 120.570 -0.002 0.000 3.564 281 I HA 0.312 4.482 4.170 0.000 0.000 0.294 281 I C 0.019 176.135 176.117 -0.001 0.000 1.289 281 I CA -0.372 60.927 61.300 -0.002 0.000 1.325 281 I CB -0.428 37.571 38.000 -0.002 0.000 1.039 281 I HN -0.005 nan 8.210 nan 0.000 0.474 282 V N 3.754 123.668 119.914 -0.001 0.000 2.529 282 V HA 0.286 4.406 4.120 0.000 0.000 0.292 282 V C 1.502 177.596 176.094 -0.001 0.000 1.028 282 V CA 1.121 63.420 62.300 -0.001 0.000 1.074 282 V CB 0.064 31.886 31.823 -0.001 0.000 0.958 282 V HN 0.779 nan 8.190 nan 0.000 0.481 283 G N 4.095 112.895 108.800 -0.001 0.000 2.148 283 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 283 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 283 G C 0.138 175.037 174.900 -0.001 0.000 0.981 283 G CA -0.082 45.018 45.100 -0.001 0.000 0.670 283 G HN 0.538 nan 8.290 nan 0.000 0.528 284 K N 1.371 121.771 120.400 -0.001 0.000 2.159 284 K HA 0.553 4.873 4.320 0.000 0.000 0.266 284 K C 0.891 177.491 176.600 -0.001 0.000 0.975 284 K CA 0.129 56.416 56.287 -0.001 0.000 0.865 284 K CB 1.535 34.035 32.500 -0.001 0.000 1.087 284 K HN 0.453 nan 8.250 nan 0.000 0.446 285 T N -1.797 112.757 114.554 -0.001 0.000 2.828 285 T HA 0.242 4.593 4.350 0.000 0.000 0.290 285 T C 1.457 176.157 174.700 -0.001 0.000 1.019 285 T CA -0.152 61.948 62.100 -0.001 0.000 1.031 285 T CB 1.139 70.007 68.868 -0.001 0.000 1.001 285 T HN 0.486 nan 8.240 nan 0.000 0.531 286 A N 0.537 123.357 122.820 -0.001 0.000 2.076 286 A HA -0.080 4.240 4.320 0.000 0.000 0.220 286 A C 2.194 179.778 177.584 -0.001 0.000 1.160 286 A CA 1.638 53.674 52.037 -0.001 0.000 0.653 286 A CB -0.877 18.122 19.000 -0.001 0.000 0.801 286 A HN 0.971 nan 8.150 nan 0.000 0.455 287 E N -0.807 119.392 120.200 -0.001 0.000 2.190 287 E HA -0.084 4.266 4.350 0.000 0.000 0.191 287 E C 1.877 178.477 176.600 -0.001 0.000 0.978 287 E CA 0.722 57.122 56.400 -0.001 0.000 0.839 287 E CB -0.031 29.669 29.700 -0.001 0.000 0.787 287 E HN 0.736 nan 8.360 nan 0.000 0.473 288 E N 0.181 120.381 120.200 -0.001 0.000 2.072 288 E HA -0.060 4.291 4.350 0.000 0.000 0.191 288 E C 0.419 177.018 176.600 -0.001 0.000 0.985 288 E CA 0.763 57.163 56.400 -0.001 0.000 0.801 288 E CB 0.535 30.234 29.700 -0.001 0.000 0.750 288 E HN -0.048 nan 8.360 nan 0.000 0.452 289 V N 0.000 119.913 119.914 -0.001 0.000 2.409 289 V HA 0.000 4.120 4.120 0.000 0.000 0.244 289 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 289 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556