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 2nip_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 18.959 19.000 -0.069 0.000 0.831 2 M N 1.129 120.647 119.600 -0.138 0.000 2.217 2 M HA 0.444 4.924 4.480 0.000 0.000 0.354 2 M C -0.489 175.681 176.300 -0.215 0.000 1.225 2 M CA 0.115 55.304 55.300 -0.185 0.000 1.137 2 M CB 0.255 32.798 32.600 -0.094 0.000 1.576 2 M HN 0.571 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 -0.073 0.000 0.887 4 Q CB 1.435 30.152 28.738 -0.035 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 -0.143 0.000 2.913 5 C HA 0.996 5.456 4.460 0.000 0.000 0.322 5 C C -0.256 174.811 174.990 0.129 0.000 1.292 5 C CA -0.857 58.118 59.018 -0.071 0.000 1.649 5 C CB 1.520 29.049 27.740 -0.352 0.000 2.139 5 C HN 0.853 nan 8.230 nan 0.000 0.475 6 A N 0.939 123.940 122.820 0.302 0.000 2.455 6 A HA 0.797 5.117 4.320 0.000 0.000 0.300 6 A C -1.343 176.502 177.584 0.434 0.000 1.040 6 A CA -0.242 52.026 52.037 0.385 0.000 0.697 6 A CB 0.736 19.973 19.000 0.395 0.000 1.265 6 A HN 0.690 nan 8.150 nan 0.000 0.407 7 I N 2.601 123.371 120.570 0.333 0.000 2.328 7 I HA 0.308 4.478 4.170 0.000 0.000 0.287 7 I C -1.056 175.148 176.117 0.145 0.000 1.012 7 I CA -0.230 61.242 61.300 0.287 0.000 1.195 7 I CB 0.167 38.280 38.000 0.188 0.000 1.350 7 I HN 0.616 nan 8.210 nan 0.000 0.464 8 Y N 3.596 123.977 120.300 0.134 0.000 2.420 8 Y HA 0.770 5.320 4.550 -0.000 0.000 0.334 8 Y C 0.839 176.774 175.900 0.058 0.000 1.094 8 Y CA -0.249 57.901 58.100 0.082 0.000 1.126 8 Y CB 2.357 40.854 38.460 0.062 0.000 1.217 8 Y HN 0.652 nan 8.280 nan 0.000 0.462 9 G N 2.158 111.069 108.800 0.184 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 -1.972 172.964 174.900 0.061 0.000 1.542 9 G CA -1.240 43.926 45.100 0.110 0.000 0.814 9 G HN 0.543 nan 8.290 nan 0.000 0.557 10 K N 0.325 120.756 120.400 0.051 0.000 2.380 10 K HA 0.488 4.809 4.320 0.000 0.000 0.267 10 K C 0.892 177.496 176.600 0.008 0.000 0.990 10 K CA 0.311 56.617 56.287 0.031 0.000 0.946 10 K CB 0.486 33.014 32.500 0.047 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 0.563 175.457 174.900 -0.010 0.000 1.212 11 G CA -0.216 44.872 45.100 -0.021 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 -4.440 116.126 120.570 -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 -0.014 0.000 1.554 13 I CA 0.096 61.392 61.300 -0.006 0.000 1.053 13 I CB 0.472 38.474 38.000 0.005 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 -0.022 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 0.908 175.786 174.900 -0.036 0.000 1.008 14 G CA 0.866 45.947 45.100 -0.031 0.000 0.724 14 G HN 0.666 nan 8.290 nan 0.000 0.514 15 K N 0.379 120.762 120.400 -0.028 0.000 2.020 15 K HA -0.113 4.207 4.320 0.000 0.000 0.212 15 K C 2.608 179.173 176.600 -0.058 0.000 1.050 15 K CA 2.105 58.374 56.287 -0.029 0.000 0.929 15 K CB -0.401 32.091 32.500 -0.013 0.000 0.714 15 K HN 0.342 nan 8.250 nan 0.000 0.443 16 S N 0.125 115.786 115.700 -0.064 0.000 2.400 16 S HA -0.117 4.354 4.470 0.000 0.000 0.232 16 S C 1.838 176.363 174.600 -0.124 0.000 1.025 16 S CA 1.752 59.900 58.200 -0.087 0.000 0.993 16 S CB -0.346 62.811 63.200 -0.072 0.000 0.808 16 S HN 0.468 nan 8.310 nan 0.000 0.478 17 T N 1.634 116.119 114.554 -0.116 0.000 2.857 17 T HA -0.051 4.300 4.350 0.000 0.000 0.266 17 T C 2.042 176.611 174.700 -0.218 0.000 1.048 17 T CA 1.474 63.484 62.100 -0.149 0.000 1.139 17 T CB -0.455 68.353 68.868 -0.101 0.000 0.874 17 T HN 0.407 nan 8.240 nan 0.000 0.455 18 T N 1.654 116.110 114.554 -0.163 0.000 2.812 18 T HA -0.077 4.274 4.350 0.000 0.000 0.264 18 T C 2.302 176.830 174.700 -0.287 0.000 1.042 18 T CA 1.426 63.412 62.100 -0.190 0.000 1.140 18 T CB -0.545 68.288 68.868 -0.059 0.000 0.870 18 T HN 0.371 nan 8.240 nan 0.000 0.445 19 T N 2.381 116.795 114.554 -0.232 0.000 2.684 19 T HA -0.133 4.217 4.350 0.000 0.000 0.267 19 T C 2.157 176.637 174.700 -0.367 0.000 1.036 19 T CA 1.239 63.164 62.100 -0.291 0.000 1.148 19 T CB -0.301 68.455 68.868 -0.187 0.000 0.863 19 T HN 0.460 nan 8.240 nan 0.000 0.436 20 Q N 0.599 120.216 119.800 -0.305 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 -0.410 0.000 0.980 20 Q CA 0.957 56.574 55.803 -0.309 0.000 0.840 20 Q CB -0.156 28.436 28.738 -0.243 0.000 0.898 20 Q HN 0.419 nan 8.270 nan 0.000 0.424 21 N N 0.716 119.088 118.700 -0.548 0.000 2.244 21 N HA -0.131 4.609 4.740 0.000 0.000 0.183 21 N C 1.847 176.926 175.510 -0.718 0.000 1.016 21 N CA 0.706 53.278 53.050 -0.797 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 1.084 121.934 121.223 -0.621 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 -0.454 0.000 1.071 22 L CA 1.531 56.085 54.840 -0.476 0.000 0.745 22 L CB -0.889 40.874 42.059 -0.492 0.000 0.892 22 L HN -0.142 nan 8.230 nan 0.000 0.431 23 V N 0.494 120.113 119.914 -0.492 0.000 2.490 23 V HA -0.254 3.866 4.120 0.000 0.000 0.250 23 V C 2.881 178.855 176.094 -0.201 0.000 1.061 23 V CA 1.500 63.570 62.300 -0.383 0.000 1.064 23 V CB -1.361 30.256 31.823 -0.343 0.000 0.670 23 V HN 0.668 nan 8.190 nan 0.000 0.461 24 A N 0.115 122.806 122.820 -0.215 0.000 1.877 24 A HA -0.138 4.183 4.320 0.000 0.000 0.216 24 A C 2.455 180.025 177.584 -0.023 0.000 1.186 24 A CA 2.103 54.071 52.037 -0.115 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 -0.104 0.000 1.902 25 A HA -0.046 4.275 4.320 0.000 0.000 0.217 25 A C 2.058 179.618 177.584 -0.041 0.000 1.181 25 A CA 1.765 53.775 52.037 -0.045 0.000 0.623 25 A CB -0.571 18.397 19.000 -0.053 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 56.759 54.840 -0.097 0.000 0.745 26 L CB -1.193 40.742 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 4.250 4.350 0.000 0.000 0.194 28 E C 1.773 178.397 176.600 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 0.035 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 -0.213 174.725 174.900 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 0.258 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 0.150 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 0.150 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 61.319 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 0.071 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 -0.753 175.360 176.117 -0.006 0.000 0.994 35 I CA -0.940 60.372 61.300 0.019 0.000 1.191 35 I CB 1.724 39.724 38.000 -0.001 0.000 1.343 35 I HN 0.381 nan 8.210 nan 0.000 0.458 36 V N 5.901 125.791 119.914 -0.041 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 0.103 0.000 1.027 36 V CA -0.632 61.689 62.300 0.035 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 2.679 111.523 108.800 0.074 0.000 2.378 37 G HA2 0.298 4.258 3.960 0.000 0.000 0.255 37 G HA3 0.298 4.258 3.960 0.000 0.000 0.255 37 G C 0.293 175.251 174.900 0.097 0.000 1.270 37 G CA -0.176 44.962 45.100 0.064 0.000 0.876 37 G HN 0.825 nan 8.290 nan 0.000 0.521 38 C N 2.613 121.971 119.300 0.097 0.000 2.741 38 C HA 0.274 4.734 4.460 0.000 0.000 0.267 38 C C 0.288 175.354 174.990 0.127 0.000 1.549 38 C CA -1.014 58.084 59.018 0.133 0.000 1.772 38 C CB -1.176 26.654 27.740 0.151 0.000 2.962 38 C HN 0.713 nan 8.230 nan 0.000 0.514 39 D N 1.229 121.667 120.400 0.062 0.000 2.193 39 D HA 0.252 4.892 4.640 0.000 0.000 0.244 39 D C -1.697 174.629 176.300 0.044 0.000 1.064 39 D CA -1.562 52.448 54.000 0.018 0.000 0.845 39 D CB 2.367 43.154 40.800 -0.022 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 1.598 64.734 63.100 0.060 0.000 0.889 40 P CB 0.215 31.950 31.700 0.059 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 -0.003 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 2.272 125.091 122.820 -0.002 0.000 2.514 42 A HA -0.098 4.222 4.320 0.000 0.000 0.290 42 A C -0.060 177.516 177.584 -0.013 0.000 1.435 42 A CA 0.909 52.944 52.037 -0.002 0.000 0.728 42 A CB -1.923 17.078 19.000 0.003 0.000 1.128 42 A HN 0.772 nan 8.150 nan 0.000 0.394 43 D N -0.814 119.573 120.400 -0.021 0.000 2.571 43 D HA 0.231 4.871 4.640 0.000 0.000 0.239 43 D C 0.718 176.993 176.300 -0.042 0.000 1.267 43 D CA 0.542 54.523 54.000 -0.031 0.000 0.823 43 D CB -0.388 40.391 40.800 -0.034 0.000 1.056 43 D HN 0.290 nan 8.370 nan 0.000 0.494 44 S N -0.213 115.467 115.700 -0.035 0.000 2.603 44 S HA -0.006 4.464 4.470 0.000 0.000 0.220 44 S C 1.490 176.058 174.600 -0.054 0.000 0.967 44 S CA 1.061 59.235 58.200 -0.043 0.000 0.920 44 S CB 0.102 63.290 63.200 -0.021 0.000 0.773 44 S HN 0.621 nan 8.310 nan 0.000 0.529 45 T N -2.049 112.475 114.554 -0.050 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 -0.066 0.000 0.936 45 T CA -0.488 61.578 62.100 -0.057 0.000 0.897 45 T CB 0.071 68.918 68.868 -0.035 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 -0.058 0.000 2.083 46 R HA 0.114 4.454 4.340 0.000 0.000 0.237 46 R C 2.092 178.348 176.300 -0.074 0.000 1.137 46 R CA 1.775 57.845 56.100 -0.050 0.000 0.951 46 R CB -0.790 29.488 30.300 -0.035 0.000 0.851 46 R HN 0.340 nan 8.270 nan 0.000 0.434 47 L N 0.574 121.738 121.223 -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 -0.237 0.000 1.100 47 L CA 0.793 55.554 54.840 -0.132 0.000 0.765 47 L CB -0.385 41.583 42.059 -0.151 0.000 0.904 47 L HN 0.233 nan 8.230 nan 0.000 0.437 48 I N -0.471 119.971 120.570 -0.214 0.000 2.584 48 I HA -0.153 4.017 4.170 0.000 0.000 0.255 48 I C 2.101 178.066 176.117 -0.254 0.000 1.145 48 I CA 1.363 62.532 61.300 -0.219 0.000 1.462 48 I CB -0.299 37.631 38.000 -0.116 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 0.460 177.296 176.870 -0.058 0.000 1.099 49 L CA 0.120 54.887 54.840 -0.121 0.000 0.872 49 L CB -0.165 41.870 42.059 -0.041 0.000 1.088 49 L HN 0.242 nan 8.230 nan 0.000 0.479 50 H N -0.179 118.890 119.070 -0.002 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 0.012 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 1.387 176.000 174.600 0.021 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 0.018 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 -1.721 175.861 177.584 -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 20.097 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 -0.007 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 -0.007 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 -0.008 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 1.717 176.376 174.700 -0.067 0.000 0.998 56 T CA -0.814 61.266 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 0.560 121.072 120.570 -0.096 0.000 2.142 57 I HA -0.158 4.012 4.170 0.000 0.000 0.240 57 I C 2.555 178.591 176.117 -0.134 0.000 1.078 57 I CA 1.156 62.350 61.300 -0.177 0.000 1.343 57 I CB -0.336 37.523 38.000 -0.235 0.000 1.046 57 I HN 0.587 nan 8.210 nan 0.000 0.405 58 M N 0.444 119.994 119.600 -0.084 0.000 2.089 58 M HA -0.268 4.213 4.480 0.000 0.000 0.257 58 M C 2.136 178.405 176.300 -0.051 0.000 1.071 58 M CA 1.834 57.098 55.300 -0.059 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 -0.021 120.153 120.200 -0.044 0.000 2.118 59 E HA -0.163 4.187 4.350 0.000 0.000 0.195 59 E C 1.453 178.029 176.600 -0.040 0.000 0.992 59 E CA 1.353 57.732 56.400 -0.034 0.000 0.804 59 E CB -0.223 29.460 29.700 -0.027 0.000 0.741 59 E HN 0.617 nan 8.360 nan 0.000 0.458 60 M N -1.849 117.716 119.600 -0.059 0.000 2.756 60 M HA 0.513 4.994 4.480 0.000 0.000 0.320 60 M C 0.759 177.014 176.300 -0.076 0.000 1.245 60 M CA -0.094 55.171 55.300 -0.058 0.000 0.972 60 M CB 0.962 33.529 32.600 -0.055 0.000 1.327 60 M HN -0.077 nan 8.290 nan 0.000 0.505 61 A N 0.294 123.069 122.820 -0.075 0.000 2.469 61 A HA 0.729 5.049 4.320 0.000 0.000 0.245 61 A C 1.469 179.027 177.584 -0.044 0.000 1.221 61 A CA 0.332 52.324 52.037 -0.075 0.000 0.946 61 A CB 0.257 19.199 19.000 -0.097 0.000 1.049 61 A HN 0.595 nan 8.150 nan 0.000 0.529 62 A N -0.882 121.916 122.820 -0.036 0.000 2.571 62 A HA 0.490 4.810 4.320 0.000 0.000 0.274 62 A C 1.017 178.589 177.584 -0.019 0.000 1.196 62 A CA 0.473 52.496 52.037 -0.023 0.000 0.957 62 A CB 0.161 19.149 19.000 -0.021 0.000 1.150 62 A HN 0.360 nan 8.150 nan 0.000 0.539 63 E N -0.871 119.317 120.200 -0.021 0.000 2.279 63 E HA 0.261 4.611 4.350 0.000 0.000 0.199 63 E C 1.760 178.353 176.600 -0.011 0.000 0.893 63 E CA 0.710 57.101 56.400 -0.015 0.000 0.978 63 E CB 0.346 30.036 29.700 -0.017 0.000 0.964 63 E HN 0.449 nan 8.360 nan 0.000 0.486 64 A N -0.024 122.788 122.820 -0.013 0.000 2.238 64 A HA 0.304 4.624 4.320 0.000 0.000 0.210 64 A C 1.689 179.270 177.584 -0.006 0.000 1.179 64 A CA 0.903 52.936 52.037 -0.006 0.000 0.827 64 A CB -0.124 18.874 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 -0.262 114.289 114.554 -0.005 0.000 2.930 66 T HA 0.532 4.882 4.350 0.000 0.000 0.313 66 T C 1.424 176.129 174.700 0.008 0.000 1.019 66 T CA -0.157 61.946 62.100 0.005 0.000 1.004 66 T CB 2.238 71.115 68.868 0.015 0.000 0.987 66 T HN 0.536 nan 8.240 nan 0.000 0.456 67 V N 1.535 121.449 119.914 0.001 0.000 2.351 67 V HA -0.322 3.798 4.120 0.000 0.000 0.245 67 V C 1.318 177.433 176.094 0.035 0.000 1.059 67 V CA 2.245 64.544 62.300 -0.000 0.000 1.105 67 V CB -0.981 30.859 31.823 0.030 0.000 0.845 67 V HN 1.026 nan 8.190 nan 0.000 0.477 68 E N 1.804 122.077 120.200 0.122 0.000 2.001 68 E HA 0.470 4.820 4.350 0.000 0.000 0.279 68 E C -0.606 176.119 176.600 0.209 0.000 1.045 68 E CA -0.113 56.449 56.400 0.270 0.000 0.833 68 E CB 0.173 29.994 29.700 0.202 0.000 1.077 68 E HN 0.937 nan 8.360 nan 0.000 0.397 69 D N 2.220 122.776 120.400 0.259 0.000 3.171 69 D HA 0.224 4.864 4.640 0.000 0.000 0.240 69 D C -0.948 175.455 176.300 0.171 0.000 1.432 69 D CA -0.437 53.664 54.000 0.168 0.000 0.892 69 D CB -0.735 40.109 40.800 0.073 0.000 1.499 69 D HN 0.358 nan 8.370 nan 0.000 0.597 70 L N 0.884 122.275 121.223 0.279 0.000 2.378 70 L HA 0.181 4.521 4.340 0.000 0.000 0.256 70 L C -0.246 176.799 176.870 0.292 0.000 1.316 70 L CA -0.683 54.281 54.840 0.205 0.000 0.835 70 L CB 0.863 42.968 42.059 0.077 0.000 0.987 70 L HN 0.057 nan 8.230 nan 0.000 0.534 71 E N 1.169 121.463 120.200 0.157 0.000 2.599 71 E HA -0.022 4.328 4.350 0.000 0.000 0.277 71 E C -0.221 176.453 176.600 0.122 0.000 1.168 71 E CA 0.463 56.918 56.400 0.092 0.000 1.074 71 E CB 0.334 30.057 29.700 0.039 0.000 1.062 71 E HN 0.198 nan 8.360 nan 0.000 0.472 72 L N 2.724 123.987 121.223 0.068 0.000 2.387 72 L HA 0.226 4.566 4.340 0.000 0.000 0.267 72 L C 0.632 177.526 176.870 0.039 0.000 1.197 72 L CA 0.362 55.246 54.840 0.072 0.000 1.070 72 L CB -1.016 41.059 42.059 0.027 0.000 1.349 72 L HN 0.445 nan 8.230 nan 0.000 0.422 73 E N 0.832 121.057 120.200 0.041 0.000 3.027 73 E HA -0.037 4.313 4.350 0.000 0.000 0.221 73 E C 0.819 177.434 176.600 0.025 0.000 1.070 73 E CA 0.748 57.162 56.400 0.023 0.000 1.705 73 E CB 0.065 29.776 29.700 0.020 0.000 1.998 73 E HN 0.537 nan 8.360 nan 0.000 0.976 74 D N 1.405 121.823 120.400 0.030 0.000 2.269 74 D HA -0.033 4.607 4.640 0.000 0.000 0.208 74 D C 1.754 178.063 176.300 0.015 0.000 0.963 74 D CA 0.572 54.584 54.000 0.020 0.000 0.864 74 D CB 0.207 41.017 40.800 0.018 0.000 0.936 74 D HN 0.058 nan 8.370 nan 0.000 0.505 75 V N -0.592 119.344 119.914 0.036 0.000 2.806 75 V HA 0.267 4.387 4.120 0.000 0.000 0.239 75 V C 0.471 176.592 176.094 0.045 0.000 1.113 75 V CA -0.065 62.253 62.300 0.030 0.000 1.137 75 V CB 0.438 32.288 31.823 0.045 0.000 0.865 75 V HN 0.218 nan 8.190 nan 0.000 0.482 76 L N 2.370 123.628 121.223 0.060 0.000 2.360 76 L HA 0.421 4.761 4.340 0.000 0.000 0.265 76 L C -0.244 176.637 176.870 0.019 0.000 1.066 76 L CA -0.227 54.636 54.840 0.038 0.000 0.929 76 L CB 0.131 42.211 42.059 0.035 0.000 1.306 76 L HN 0.094 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 4.833 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 0.417 178.001 177.584 -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 -0.574 108.227 108.800 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 -0.434 174.480 174.900 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 -0.103 0.000 2.993 80 Y HA 0.216 4.767 4.550 0.001 0.000 0.340 80 Y C 1.586 177.455 175.900 -0.052 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 -0.765 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 0.402 175.300 174.900 -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 62.442 62.300 0.037 0.000 1.038 83 V CB 1.054 32.910 31.823 0.055 0.000 0.981 83 V HN 0.296 nan 8.190 nan 0.000 0.478 84 K N 4.251 124.663 120.400 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 0.009 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 0.005 0.000 1.284 85 C CA -0.936 58.080 59.018 -0.002 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 1.013 120.935 119.914 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 61.948 62.300 0.024 0.000 0.989 86 V CB 2.233 34.081 31.823 0.042 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 0.025 0.000 0.762 87 E CB 2.327 32.032 29.700 0.009 0.000 1.180 87 E HN 0.805 nan 8.360 nan 0.000 0.416 88 S N 1.248 116.975 115.700 0.046 0.000 2.377 88 S HA 0.141 4.611 4.470 0.000 0.000 0.223 88 S C 0.982 175.593 174.600 0.019 0.000 1.030 88 S CA 0.636 58.860 58.200 0.040 0.000 0.970 88 S CB -0.152 63.093 63.200 0.076 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 -0.190 174.738 174.900 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 -0.252 108.576 108.800 0.046 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 -2.282 172.637 174.900 0.032 0.000 1.320 90 G CA -0.287 44.848 45.100 0.059 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 -0.599 176.713 177.300 0.021 0.000 1.282 91 P CA -0.449 62.659 63.100 0.013 0.000 0.788 91 P CB 1.074 32.775 31.700 0.003 0.000 1.139 92 E N 0.429 120.637 120.200 0.013 0.000 2.373 92 E HA 0.161 4.511 4.350 0.000 0.000 0.267 92 E C -1.982 174.631 176.600 0.021 0.000 1.032 92 E CA -1.618 54.791 56.400 0.015 0.000 0.889 92 E CB -0.608 29.097 29.700 0.009 0.000 0.984 92 E HN 0.235 nan 8.360 nan 0.000 0.425 93 P HA -0.036 nan 4.420 nan 0.000 0.253 93 P C 0.485 177.798 177.300 0.022 0.000 1.170 93 P CA 1.137 64.254 63.100 0.028 0.000 0.806 93 P CB 0.052 31.767 31.700 0.024 0.000 0.775 94 G N 1.970 110.785 108.800 0.024 0.000 2.184 94 G HA2 -0.195 3.765 3.960 0.000 0.000 0.206 94 G HA3 -0.195 3.765 3.960 0.000 0.000 0.206 94 G C 0.049 174.957 174.900 0.013 0.000 0.995 94 G CA -0.333 44.778 45.100 0.019 0.000 0.651 94 G HN 0.458 nan 8.290 nan 0.000 0.511 95 V N 1.949 121.870 119.914 0.012 0.000 2.218 95 V HA 0.644 4.764 4.120 0.000 0.000 0.261 95 V C 1.280 177.375 176.094 0.001 0.000 1.142 95 V CA 0.529 62.832 62.300 0.006 0.000 0.965 95 V CB -0.222 31.604 31.823 0.004 0.000 1.190 95 V HN 1.943 nan 8.190 nan 0.000 0.478 96 G N 2.623 111.423 108.800 -0.000 0.000 2.750 96 G HA2 -0.241 3.719 3.960 0.000 0.000 0.228 96 G HA3 -0.241 3.719 3.960 0.000 0.000 0.228 96 G C 0.148 175.041 174.900 -0.011 0.000 1.367 96 G CA -0.268 44.827 45.100 -0.008 0.000 0.871 96 G HN 0.948 nan 8.290 nan 0.000 0.560 97 C N 0.773 120.054 119.300 -0.031 0.000 2.601 97 C HA 0.640 5.100 4.460 0.000 0.000 0.409 97 C C 2.236 177.184 174.990 -0.070 0.000 1.293 97 C CA 0.792 59.778 59.018 -0.053 0.000 2.101 97 C CB 0.123 27.809 27.740 -0.090 0.000 2.639 97 C HN 2.025 nan 8.230 nan 0.000 0.592 98 A N 3.743 126.530 122.820 -0.056 0.000 2.119 98 A HA 0.153 4.473 4.320 0.000 0.000 0.217 98 A C 1.942 179.411 177.584 -0.192 0.000 1.153 98 A CA 1.433 53.467 52.037 -0.006 0.000 0.692 98 A CB -0.642 18.486 19.000 0.214 0.000 0.799 98 A HN 1.317 nan 8.150 nan 0.000 0.458 99 G N -0.886 107.620 108.800 -0.489 0.000 3.026 99 G HA2 -0.013 3.947 3.960 0.000 0.000 0.208 99 G HA3 -0.013 3.947 3.960 0.000 0.000 0.208 99 G C 1.338 176.076 174.900 -0.271 0.000 1.169 99 G CA 0.443 45.160 45.100 -0.639 0.000 0.788 99 G HN 0.558 nan 8.290 nan 0.000 0.533 100 R N 0.283 120.687 120.500 -0.161 0.000 2.096 100 R HA -0.032 4.309 4.340 0.000 0.000 0.235 100 R C 2.585 178.851 176.300 -0.057 0.000 1.127 100 R CA 1.488 57.536 56.100 -0.087 0.000 0.968 100 R CB -0.511 29.756 30.300 -0.056 0.000 0.861 100 R HN 0.259 nan 8.270 nan 0.000 0.440 101 G N 0.100 108.874 108.800 -0.042 0.000 2.422 101 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 101 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 101 G C 1.330 176.231 174.900 0.002 0.000 1.146 101 G CA 0.927 46.021 45.100 -0.011 0.000 0.769 101 G HN 0.212 nan 8.290 nan 0.000 0.547 102 V N 1.060 120.965 119.914 -0.014 0.000 2.239 102 V HA -0.072 4.048 4.120 0.000 0.000 0.242 102 V C 2.537 178.631 176.094 -0.001 0.000 1.038 102 V CA 1.395 63.698 62.300 0.006 0.000 1.002 102 V CB -0.673 31.128 31.823 -0.037 0.000 0.641 102 V HN 0.372 nan 8.190 nan 0.000 0.449 103 I N -0.046 120.496 120.570 -0.048 0.000 2.300 103 I HA -0.340 3.830 4.170 0.000 0.000 0.252 103 I C 2.362 178.486 176.117 0.011 0.000 1.119 103 I CA 1.943 63.222 61.300 -0.034 0.000 1.384 103 I CB -0.104 37.859 38.000 -0.063 0.000 1.062 103 I HN 0.447 nan 8.210 nan 0.000 0.426 104 T N 0.695 115.256 114.554 0.012 0.000 2.542 104 T HA -0.161 4.189 4.350 0.000 0.000 0.257 104 T C 1.940 176.696 174.700 0.094 0.000 1.111 104 T CA 1.625 63.745 62.100 0.033 0.000 1.203 104 T CB -0.597 68.267 68.868 -0.007 0.000 0.866 104 T HN 0.564 nan 8.240 nan 0.000 0.399 105 A N 1.063 123.934 122.820 0.085 0.000 1.954 105 A HA -0.208 4.112 4.320 0.000 0.000 0.222 105 A C 2.282 180.028 177.584 0.271 0.000 1.199 105 A CA 1.978 54.111 52.037 0.160 0.000 0.657 105 A CB -1.174 17.901 19.000 0.124 0.000 0.823 105 A HN 0.591 nan 8.150 nan 0.000 0.463 106 I N -1.026 119.690 120.570 0.243 0.000 2.110 106 I HA -0.281 3.889 4.170 0.000 0.000 0.236 106 I C 2.321 178.606 176.117 0.280 0.000 1.068 106 I CA 1.844 63.338 61.300 0.324 0.000 1.333 106 I CB -0.710 37.428 38.000 0.230 0.000 1.054 106 I HN 0.351 nan 8.210 nan 0.000 0.402 107 N N 0.829 119.644 118.700 0.191 0.000 2.069 107 N HA -0.292 4.448 4.740 0.000 0.000 0.196 107 N C 1.731 177.333 175.510 0.152 0.000 1.024 107 N CA 1.768 54.907 53.050 0.149 0.000 0.869 107 N CB -0.503 38.050 38.487 0.111 0.000 1.035 107 N HN 0.306 nan 8.380 nan 0.000 0.434 108 F N 0.934 120.910 119.950 0.043 0.000 2.126 108 F HA -0.106 4.422 4.527 0.001 0.000 0.299 108 F C 1.712 177.506 175.800 -0.010 0.000 1.096 108 F CA 1.286 59.295 58.000 0.015 0.000 1.255 108 F CB -0.239 38.767 39.000 0.010 0.000 0.997 108 F HN 0.012 nan 8.300 nan 0.000 0.479 109 L N -0.065 121.160 121.223 0.003 0.000 2.156 109 L HA -0.122 4.219 4.340 0.000 0.000 0.208 109 L C 2.148 178.856 176.870 -0.270 0.000 1.095 109 L CA 1.257 55.953 54.840 -0.240 0.000 0.770 109 L CB -0.636 41.264 42.059 -0.265 0.000 0.914 109 L HN 0.164 nan 8.230 nan 0.000 0.439 110 E N -0.182 120.026 120.200 0.014 0.000 2.358 110 E HA -0.159 4.191 4.350 0.000 0.000 0.195 110 E C 1.740 178.330 176.600 -0.016 0.000 1.010 110 E CA 0.437 56.910 56.400 0.121 0.000 0.856 110 E CB 0.115 29.946 29.700 0.218 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 -0.106 0.000 2.216 111 E HA -0.087 4.263 4.350 0.000 0.000 0.192 111 E C 1.175 177.652 176.600 -0.204 0.000 0.988 111 E CA 0.565 56.881 56.400 -0.140 0.000 0.834 111 E CB 0.280 29.884 29.700 -0.160 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 -0.191 0.000 1.029 112 E CA 0.196 56.432 56.400 -0.274 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 1.984 110.693 108.800 -0.151 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 -0.081 0.000 0.870 113 G HN 0.433 nan 8.290 nan 0.000 0.510 114 A N -1.228 121.428 122.820 -0.272 0.000 2.084 114 A HA 0.041 4.361 4.320 0.000 0.000 0.221 114 A C 1.885 179.320 177.584 -0.248 0.000 1.161 114 A CA 2.088 53.950 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 -0.018 0.000 2.263 115 Y HA -0.068 4.482 4.550 0.000 0.000 0.292 115 Y C 2.300 178.187 175.900 -0.022 0.000 1.130 115 Y CA 1.197 59.288 58.100 -0.014 0.000 1.179 115 Y CB -0.120 38.340 38.460 0.000 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 0.105 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 56.933 56.400 0.049 0.000 0.860 116 E CB -0.414 29.304 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 -0.005 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 -0.036 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 -0.010 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 0.026 0.000 2.588 121 F HA 0.415 4.943 4.527 0.000 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 6.542 126.413 119.950 -0.133 0.000 2.460 123 F HA 0.590 5.117 4.527 0.000 0.000 0.341 123 F C -0.611 175.074 175.800 -0.191 0.000 1.130 123 F CA -0.510 57.441 58.000 -0.082 0.000 0.962 123 F CB 1.684 40.663 39.000 -0.035 0.000 1.171 123 F HN 0.453 nan 8.300 nan 0.000 0.436 124 Y N 1.469 121.873 120.300 0.173 0.000 2.316 124 Y HA 0.275 4.825 4.550 0.000 0.000 0.331 124 Y C 0.074 175.999 175.900 0.041 0.000 1.083 124 Y CA -0.654 57.498 58.100 0.087 0.000 1.206 124 Y CB 0.841 39.320 38.460 0.032 0.000 1.195 124 Y HN 0.418 nan 8.280 nan 0.000 0.497 125 D N 3.118 123.599 120.400 0.135 0.000 2.427 125 D HA 0.473 5.113 4.640 0.000 0.000 0.226 125 D C -1.407 174.862 176.300 -0.052 0.000 1.076 125 D CA -0.204 53.812 54.000 0.026 0.000 0.849 125 D CB 0.634 41.440 40.800 0.010 0.000 1.052 125 D HN 0.232 nan 8.370 nan 0.000 0.515 126 V N 3.738 123.517 119.914 -0.225 0.000 2.715 126 V HA 0.439 4.559 4.120 0.000 0.000 0.310 126 V C 0.360 176.294 176.094 -0.267 0.000 1.054 126 V CA -1.028 61.074 62.300 -0.330 0.000 0.928 126 V CB 1.776 33.115 31.823 -0.807 0.000 1.007 126 V HN 0.446 nan 8.190 nan 0.000 0.437 127 L N 2.412 123.514 121.223 -0.201 0.000 2.350 127 L HA 0.575 4.915 4.340 0.000 0.000 0.275 127 L C 1.221 178.049 176.870 -0.069 0.000 1.099 127 L CA 0.067 54.813 54.840 -0.157 0.000 0.808 127 L CB 1.293 43.206 42.059 -0.243 0.000 1.149 127 L HN 0.906 nan 8.230 nan 0.000 0.442 128 G N 0.170 108.986 108.800 0.027 0.000 3.575 128 G HA2 0.016 3.976 3.960 0.000 0.000 0.273 128 G HA3 0.016 3.976 3.960 0.000 0.000 0.273 128 G C 0.575 175.490 174.900 0.026 0.000 1.053 128 G CA -0.229 44.931 45.100 0.100 0.000 0.803 128 G HN 0.665 nan 8.290 nan 0.000 0.528 129 D N 0.389 120.772 120.400 -0.028 0.000 2.178 129 D HA -0.070 4.571 4.640 0.000 0.000 0.201 129 D C 1.205 177.513 176.300 0.013 0.000 0.980 129 D CA 1.231 55.228 54.000 -0.006 0.000 0.842 129 D CB 0.501 41.277 40.800 -0.039 0.000 0.948 129 D HN 0.355 nan 8.370 nan 0.000 0.472 130 V N -0.957 118.948 119.914 -0.015 0.000 2.482 130 V HA 0.421 4.542 4.120 0.000 0.000 0.295 130 V C -0.355 175.812 176.094 0.123 0.000 1.026 130 V CA -0.918 61.419 62.300 0.061 0.000 0.856 130 V CB 1.991 33.873 31.823 0.097 0.000 1.001 130 V HN -0.267 nan 8.190 nan 0.000 0.424 131 V N 5.676 125.649 119.914 0.099 0.000 2.247 131 V HA 0.434 4.554 4.120 0.000 0.000 0.262 131 V C 0.616 176.778 176.094 0.113 0.000 1.096 131 V CA -0.004 62.360 62.300 0.107 0.000 0.895 131 V CB -0.055 31.773 31.823 0.009 0.000 1.141 131 V HN 1.203 nan 8.190 nan 0.000 0.478 132 C N 1.386 120.790 119.300 0.174 0.000 2.871 132 C HA 0.864 5.324 4.460 0.000 0.000 0.351 132 C C 2.022 177.062 174.990 0.082 0.000 1.338 132 C CA 0.009 59.099 59.018 0.121 0.000 1.686 132 C CB 1.188 29.013 27.740 0.142 0.000 2.135 132 C HN 0.701 nan 8.230 nan 0.000 0.476 133 G N 0.539 109.362 108.800 0.039 0.000 2.469 133 G HA2 0.067 4.027 3.960 0.000 0.000 0.220 133 G HA3 0.067 4.027 3.960 0.000 0.000 0.220 133 G C 1.417 176.278 174.900 -0.065 0.000 1.136 133 G CA 1.423 46.523 45.100 0.001 0.000 0.759 133 G HN 1.347 nan 8.290 nan 0.000 0.562 134 G N 0.520 109.246 108.800 -0.124 0.000 2.453 134 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 134 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 134 G C 1.493 176.136 174.900 -0.429 0.000 1.201 134 G CA 0.812 45.709 45.100 -0.339 0.000 0.784 134 G HN 0.354 nan 8.290 nan 0.000 0.545 135 F N 1.435 121.408 119.950 0.037 0.000 2.661 135 F HA 0.325 4.852 4.527 0.000 0.000 0.298 135 F C 2.661 178.538 175.800 0.128 0.000 1.137 135 F CA 0.373 58.419 58.000 0.076 0.000 1.454 135 F CB 0.100 39.160 39.000 0.100 0.000 1.103 135 F HN 0.232 nan 8.300 nan 0.000 0.577 136 A N -0.248 122.658 122.820 0.143 0.000 2.251 136 A HA 0.021 4.341 4.320 0.000 0.000 0.209 136 A C 2.208 179.747 177.584 -0.076 0.000 1.187 136 A CA 0.114 52.178 52.037 0.044 0.000 0.823 136 A CB -0.539 18.449 19.000 -0.020 0.000 0.846 136 A HN 0.232 nan 8.150 nan 0.000 0.486 137 M N 0.941 120.492 119.600 -0.082 0.000 2.151 137 M HA -0.156 4.324 4.480 0.000 0.000 0.256 137 M C -0.963 175.227 176.300 -0.184 0.000 1.072 137 M CA 2.352 57.562 55.300 -0.150 0.000 1.090 137 M CB -1.779 30.735 32.600 -0.143 0.000 1.294 137 M HN 0.113 nan 8.290 nan 0.000 0.415 138 P HA -0.160 nan 4.420 nan 0.000 0.217 138 P C 1.712 178.892 177.300 -0.199 0.000 1.151 138 P CA 1.569 64.510 63.100 -0.266 0.000 0.849 138 P CB -0.158 31.347 31.700 -0.325 0.000 0.787 139 I N -1.464 119.011 120.570 -0.158 0.000 2.141 139 I HA -0.206 3.965 4.170 0.000 0.000 0.236 139 I C 2.711 178.588 176.117 -0.400 0.000 1.071 139 I CA 1.163 62.332 61.300 -0.218 0.000 1.345 139 I CB -0.489 37.377 38.000 -0.224 0.000 1.066 139 I HN -0.175 nan 8.210 nan 0.000 0.406 140 R N 1.207 121.314 120.500 -0.656 0.000 2.136 140 R HA -0.232 4.108 4.340 0.000 0.000 0.242 140 R C 1.748 177.804 176.300 -0.407 0.000 1.131 140 R CA 1.928 57.460 56.100 -0.947 0.000 0.937 140 R CB -0.203 29.661 30.300 -0.726 0.000 0.863 140 R HN 0.271 nan 8.270 nan 0.000 0.435 141 E N 0.604 120.651 120.200 -0.256 0.000 2.505 141 E HA -0.111 4.239 4.350 0.000 0.000 0.197 141 E C 0.099 176.626 176.600 -0.122 0.000 1.111 141 E CA 0.272 56.584 56.400 -0.146 0.000 0.887 141 E CB -0.446 29.182 29.700 -0.120 0.000 0.913 141 E HN 0.381 nan 8.360 nan 0.000 0.517 142 N N 0.701 119.317 118.700 -0.140 0.000 2.776 142 N HA -0.176 4.564 4.740 0.000 0.000 0.250 142 N C 0.571 176.018 175.510 -0.105 0.000 1.112 142 N CA 0.669 53.661 53.050 -0.097 0.000 0.733 142 N CB -0.556 37.896 38.487 -0.057 0.000 1.097 142 N HN 0.025 nan 8.380 nan 0.000 0.558 143 K N -0.889 119.423 120.400 -0.147 0.000 2.228 143 K HA 0.247 4.568 4.320 0.000 0.000 0.202 143 K C 0.592 177.128 176.600 -0.107 0.000 1.051 143 K CA 1.194 57.378 56.287 -0.171 0.000 0.960 143 K CB 0.235 32.562 32.500 -0.290 0.000 0.743 143 K HN 0.435 nan 8.250 nan 0.000 0.458 144 A N 1.819 124.587 122.820 -0.086 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 0.003 0.000 1.118 144 A CA -0.656 51.395 52.037 0.024 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 1.363 121.166 119.800 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 1.570 121.774 120.200 0.007 0.000 2.081 146 E HA 0.299 4.649 4.350 0.000 0.000 0.276 146 E C -0.662 175.911 176.600 -0.045 0.000 0.950 146 E CA -0.302 56.078 56.400 -0.034 0.000 0.776 146 E CB 1.118 30.870 29.700 0.088 0.000 1.094 146 E HN 0.058 nan 8.360 nan 0.000 0.402 147 I N 3.367 123.835 120.570 -0.170 0.000 2.385 147 I HA 0.282 4.452 4.170 0.000 0.000 0.294 147 I C -0.435 175.491 176.117 -0.319 0.000 0.988 147 I CA -0.670 60.585 61.300 -0.074 0.000 1.265 147 I CB 0.147 38.122 38.000 -0.041 0.000 1.388 147 I HN 0.459 nan 8.210 nan 0.000 0.480 148 Y N 5.408 125.826 120.300 0.197 0.000 2.391 148 Y HA 0.534 5.084 4.550 0.000 0.000 0.341 148 Y C 0.090 176.090 175.900 0.168 0.000 0.965 148 Y CA -0.579 57.621 58.100 0.167 0.000 1.067 148 Y CB 2.070 40.641 38.460 0.185 0.000 1.199 148 Y HN 0.339 nan 8.280 nan 0.000 0.450 149 I N 4.182 124.896 120.570 0.240 0.000 2.339 149 I HA 0.325 4.495 4.170 0.000 0.000 0.290 149 I C -0.700 175.513 176.117 0.162 0.000 0.994 149 I CA -0.922 60.490 61.300 0.187 0.000 1.191 149 I CB 1.170 39.236 38.000 0.109 0.000 1.343 149 I HN 0.248 nan 8.210 nan 0.000 0.458 150 V N 6.394 126.394 119.914 0.143 0.000 2.461 150 V HA 0.335 4.455 4.120 0.000 0.000 0.275 150 V C 0.181 176.322 176.094 0.079 0.000 1.047 150 V CA -0.171 62.188 62.300 0.099 0.000 0.955 150 V CB 0.894 32.760 31.823 0.070 0.000 0.988 150 V HN 1.022 nan 8.190 nan 0.000 0.471 151 C N 2.733 122.073 119.300 0.066 0.000 3.332 151 C HA 0.993 5.453 4.460 0.000 0.000 0.329 151 C C -0.199 174.820 174.990 0.047 0.000 1.434 151 C CA -0.495 58.557 59.018 0.056 0.000 1.314 151 C CB 1.422 29.197 27.740 0.057 0.000 1.664 151 C HN 0.889 nan 8.230 nan 0.000 0.457 152 S N -0.842 114.885 115.700 0.044 0.000 2.661 152 S HA 0.722 5.192 4.470 0.000 0.000 0.285 152 S C 0.012 174.635 174.600 0.039 0.000 1.138 152 S CA 0.205 58.432 58.200 0.044 0.000 0.855 152 S CB 1.047 64.266 63.200 0.033 0.000 1.136 152 S HN 2.273 nan 8.310 nan 0.000 0.484 153 G N 0.618 109.440 108.800 0.037 0.000 3.090 153 G HA2 0.386 4.346 3.960 0.000 0.000 0.259 153 G HA3 0.386 4.346 3.960 0.000 0.000 0.259 153 G C -0.056 174.861 174.900 0.027 0.000 0.797 153 G CA 0.004 45.114 45.100 0.016 0.000 2.032 153 G HN 0.645 nan 8.290 nan 0.000 0.614 154 E N 1.869 122.089 120.200 0.033 0.000 2.383 154 E HA 0.228 4.578 4.350 0.000 0.000 0.275 154 E C 0.800 177.428 176.600 0.047 0.000 0.918 154 E CA -0.914 55.508 56.400 0.037 0.000 0.764 154 E CB 1.505 31.226 29.700 0.034 0.000 1.252 154 E HN -0.007 nan 8.360 nan 0.000 0.449 155 M N 2.578 122.203 119.600 0.041 0.000 2.110 155 M HA -0.179 4.301 4.480 0.000 0.000 0.257 155 M C 1.489 177.838 176.300 0.081 0.000 1.071 155 M CA 1.971 57.298 55.300 0.045 0.000 1.096 155 M CB -0.442 32.164 32.600 0.010 0.000 1.300 155 M HN 0.594 nan 8.290 nan 0.000 0.411 156 M N -0.622 119.020 119.600 0.071 0.000 2.254 156 M HA -0.051 4.429 4.480 0.000 0.000 0.265 156 M C 2.304 178.698 176.300 0.155 0.000 1.066 156 M CA 1.585 56.962 55.300 0.127 0.000 1.123 156 M CB -1.887 30.760 32.600 0.078 0.000 1.388 156 M HN 0.376 nan 8.290 nan 0.000 0.425 157 A N 0.030 122.909 122.820 0.099 0.000 1.930 157 A HA -0.096 4.224 4.320 0.000 0.000 0.217 157 A C 2.231 179.866 177.584 0.086 0.000 1.175 157 A CA 1.367 53.453 52.037 0.081 0.000 0.627 157 A CB -0.477 18.558 19.000 0.057 0.000 0.815 157 A HN 0.469 nan 8.150 nan 0.000 0.443 158 M N -2.438 117.219 119.600 0.095 0.000 2.288 158 M HA -0.011 4.469 4.480 0.000 0.000 0.266 158 M C 2.136 178.507 176.300 0.119 0.000 1.072 158 M CA 1.234 56.586 55.300 0.086 0.000 1.132 158 M CB -0.303 32.340 32.600 0.071 0.000 1.386 158 M HN 0.596 nan 8.290 nan 0.000 0.432 159 Y N 1.242 121.553 120.300 0.019 0.000 2.200 159 Y HA -0.126 4.425 4.550 0.002 0.000 0.290 159 Y C 2.364 178.276 175.900 0.019 0.000 1.137 159 Y CA 1.485 59.596 58.100 0.018 0.000 1.163 159 Y CB -0.440 38.030 38.460 0.018 0.000 0.988 159 Y HN 0.136 nan 8.280 nan 0.000 0.518 160 A N 0.664 123.496 122.820 0.021 0.000 1.902 160 A HA -0.127 4.193 4.320 0.000 0.000 0.217 160 A C 2.427 179.965 177.584 -0.075 0.000 1.181 160 A CA 1.991 53.989 52.037 -0.065 0.000 0.623 160 A CB -1.494 17.531 19.000 0.041 0.000 0.818 160 A HN 0.618 nan 8.150 nan 0.000 0.443 161 A N -0.169 122.639 122.820 -0.020 0.000 1.930 161 A HA -0.195 4.125 4.320 0.000 0.000 0.217 161 A C 2.048 179.601 177.584 -0.052 0.000 1.175 161 A CA 1.625 53.653 52.037 -0.015 0.000 0.627 161 A CB -0.726 18.286 19.000 0.020 0.000 0.815 161 A HN 0.697 nan 8.150 nan 0.000 0.443 162 N N -0.273 118.386 118.700 -0.069 0.000 2.142 162 N HA -0.173 4.567 4.740 0.000 0.000 0.186 162 N C 1.259 176.687 175.510 -0.137 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 1.219 119.778 118.700 -0.235 0.000 2.223 163 N HA -0.071 4.669 4.740 0.000 0.000 0.185 163 N C 1.792 177.207 175.510 -0.158 0.000 1.016 163 N CA 0.626 53.538 53.050 -0.230 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 0.343 120.820 120.570 -0.154 0.000 2.315 164 I HA -0.188 3.982 4.170 0.000 0.000 0.248 164 I C 1.899 177.916 176.117 -0.166 0.000 1.117 164 I CA 0.756 61.936 61.300 -0.200 0.000 1.404 164 I CB -0.173 37.710 38.000 -0.196 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 -0.113 0.000 2.368 165 S HA -0.146 4.324 4.470 0.000 0.000 0.224 165 S C 1.946 176.505 174.600 -0.069 0.000 1.029 165 S CA 1.133 59.284 58.200 -0.082 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 0.773 121.130 120.400 -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 4.074 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 -0.628 119.726 120.400 -0.077 0.000 2.163 170 K HA -0.246 4.074 4.320 0.000 0.000 0.210 170 K C 1.602 177.959 176.600 -0.405 0.000 1.048 170 K CA 2.212 58.357 56.287 -0.236 0.000 0.928 170 K CB -0.399 31.945 32.500 -0.261 0.000 0.716 170 K HN 0.666 nan 8.250 nan 0.000 0.459 171 Y N -1.464 118.808 120.300 -0.047 0.000 2.467 171 Y HA 0.384 4.934 4.550 -0.000 0.000 0.250 171 Y C 1.605 177.480 175.900 -0.041 0.000 1.155 171 Y CA 0.121 58.196 58.100 -0.043 0.000 1.249 171 Y CB 0.181 38.613 38.460 -0.048 0.000 1.146 171 Y HN 0.081 nan 8.280 nan 0.000 0.524 172 A N 0.995 123.846 122.820 0.051 0.000 2.076 172 A HA -0.287 4.033 4.320 0.000 0.000 0.220 172 A C 1.773 179.363 177.584 0.010 0.000 1.160 172 A CA 2.300 54.350 52.037 0.022 0.000 0.653 172 A CB -0.782 18.217 19.000 -0.002 0.000 0.801 172 A HN 0.740 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 0.004 0.000 1.021 173 N CA 1.260 54.304 53.050 -0.010 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 0.041 0.000 0.965 174 S CB -0.520 62.733 63.200 0.088 0.000 0.785 174 S HN 0.584 nan 8.310 nan 0.000 0.495 175 G N 0.448 109.278 108.800 0.051 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 -0.191 115.511 115.700 0.004 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 -0.003 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 -0.002 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 -1.310 174.928 176.300 -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 -0.107 0.000 2.283 179 L HA 0.396 4.736 4.340 0.000 0.000 0.287 179 L C 1.081 177.830 176.870 -0.203 0.000 1.073 179 L CA 0.523 55.271 54.840 -0.153 0.000 0.822 179 L CB 1.139 43.142 42.059 -0.092 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 -0.442 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 0.571 175.401 174.900 -0.117 0.000 1.133 180 G CA 0.606 45.443 45.100 -0.438 0.000 0.792 180 G HN 1.159 nan 8.290 nan 0.000 0.539 181 G N -1.394 107.356 108.800 -0.083 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 0.160 0.000 1.331 181 G CA -1.037 44.130 45.100 0.112 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 0.151 0.000 2.325 182 L HA 0.701 5.041 4.340 0.000 0.000 0.278 182 L C -0.202 176.768 176.870 0.166 0.000 1.023 182 L CA -0.914 54.010 54.840 0.140 0.000 0.811 182 L CB 1.837 43.949 42.059 0.089 0.000 1.249 182 L HN 0.401 nan 8.230 nan 0.000 0.431 183 I N 2.112 122.776 120.570 0.157 0.000 2.389 183 I HA 0.227 4.398 4.170 0.000 0.000 0.288 183 I C -0.467 175.710 176.117 0.100 0.000 0.999 183 I CA -0.385 61.000 61.300 0.142 0.000 1.129 183 I CB 2.041 40.119 38.000 0.130 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 0.269 175.233 174.990 -0.043 0.000 1.248 184 C CA -0.493 58.571 59.018 0.076 0.000 1.727 184 C CB -0.890 26.969 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 -0.217 175.220 175.510 -0.122 0.000 1.078 185 N CA -0.085 52.902 53.050 -0.106 0.000 0.942 185 N CB 0.855 39.316 38.487 -0.043 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 -0.044 0.000 1.299 186 S CA -0.047 58.077 58.200 -0.128 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 2.983 123.495 120.500 0.020 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 55.940 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 0.053 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 0.058 0.000 1.100 188 N CA 1.060 54.146 53.050 0.060 0.000 0.687 188 N CB -1.093 37.416 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 4.640 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 61.578 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 0.043 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 0.018 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 -0.075 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 1.863 122.028 120.200 -0.059 0.000 2.051 192 E HA -0.213 4.137 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 58.189 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 -0.229 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 -0.357 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 4.235 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 -0.453 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 -0.634 0.000 0.906 195 L HN 0.068 nan 8.230 nan 0.000 0.436 196 I N -0.502 119.918 120.570 -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 -0.090 0.000 1.119 196 I CA 1.126 62.360 61.300 -0.109 0.000 1.417 196 I CB -0.932 37.056 38.000 -0.019 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 -0.066 0.000 1.347 197 I CB -0.386 37.572 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 -0.008 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 0.002 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 54.043 52.037 0.016 0.000 0.624 200 A CB -1.058 17.955 19.000 0.022 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 0.824 121.241 120.400 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 0.016 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 40.728 42.059 0.005 0.000 0.927 203 L HN 0.611 nan 8.230 nan 0.000 0.447 204 G N 0.184 108.991 108.800 0.011 0.000 2.212 204 G HA2 -0.262 3.699 3.960 0.000 0.000 0.255 204 G HA3 -0.262 3.699 3.960 0.000 0.000 0.255 204 G C 0.348 175.254 174.900 0.010 0.000 1.062 204 G CA 0.641 45.748 45.100 0.010 0.000 0.815 204 G HN 0.390 nan 8.290 nan 0.000 0.497 205 T N -1.311 113.252 114.554 0.015 0.000 2.551 205 T HA 0.770 5.121 4.350 0.000 0.000 0.249 205 T C -0.413 174.306 174.700 0.032 0.000 0.851 205 T CA 0.742 62.853 62.100 0.019 0.000 1.149 205 T CB 1.231 70.106 68.868 0.012 0.000 1.456 205 T HN 1.093 nan 8.240 nan 0.000 0.514 206 Q N 0.382 120.211 119.800 0.047 0.000 2.416 206 Q HA 0.573 4.913 4.340 0.000 0.000 0.281 206 Q C -1.124 174.924 176.000 0.078 0.000 1.067 206 Q CA -0.952 54.887 55.803 0.060 0.000 0.809 206 Q CB 2.027 30.810 28.738 0.075 0.000 1.418 206 Q HN 0.667 nan 8.270 nan 0.000 0.411 207 M N 3.936 123.579 119.600 0.072 0.000 2.435 207 M HA 0.258 4.739 4.480 0.000 0.000 0.344 207 M C -0.148 176.221 176.300 0.116 0.000 1.329 207 M CA -0.234 55.118 55.300 0.087 0.000 1.320 207 M CB 0.302 32.936 32.600 0.056 0.000 1.309 207 M HN 0.998 nan 8.290 nan 0.000 0.451 208 I N 2.928 123.595 120.570 0.162 0.000 2.567 208 I HA -0.155 4.015 4.170 0.000 0.000 0.257 208 I C -0.184 176.078 176.117 0.241 0.000 1.184 208 I CA 1.247 62.661 61.300 0.190 0.000 1.451 208 I CB 0.039 38.179 38.000 0.232 0.000 1.089 208 I HN 0.798 nan 8.210 nan 0.000 0.441 209 H N -1.762 117.367 119.070 0.099 0.000 3.020 209 H HA 0.212 4.768 4.556 0.000 0.000 0.303 209 H C -1.699 173.713 175.328 0.139 0.000 1.332 209 H CA -0.833 55.272 56.048 0.096 0.000 1.282 209 H CB 0.885 30.675 29.762 0.046 0.000 1.928 209 H HN -0.084 nan 8.280 nan 0.000 0.519 210 F N 5.056 124.632 119.950 -0.624 0.000 2.375 210 F HA 0.545 5.072 4.527 -0.000 0.000 0.361 210 F C -1.323 174.310 175.800 -0.279 0.000 1.117 210 F CA -0.634 57.170 58.000 -0.327 0.000 1.037 210 F CB 0.661 39.489 39.000 -0.287 0.000 1.192 210 F HN 0.302 nan 8.300 nan 0.000 0.452 211 V N 9.036 128.628 119.914 -0.536 0.000 2.385 211 V HA 0.338 4.459 4.120 0.000 0.000 0.269 211 V C -1.907 173.763 176.094 -0.706 0.000 1.043 211 V CA -1.443 60.634 62.300 -0.372 0.000 0.906 211 V CB 0.671 32.435 31.823 -0.098 0.000 0.995 211 V HN 0.607 nan 8.190 nan 0.000 0.467 212 P HA 0.327 nan 4.420 nan 0.000 0.278 212 P C -0.678 176.493 177.300 -0.215 0.000 1.258 212 P CA -0.807 62.052 63.100 -0.402 0.000 0.811 212 P CB 1.121 32.721 31.700 -0.167 0.000 1.063 213 R N 1.716 122.137 120.500 -0.131 0.000 2.340 213 R HA 0.347 4.687 4.340 0.000 0.000 0.300 213 R C -0.111 176.162 176.300 -0.046 0.000 1.069 213 R CA 0.332 56.391 56.100 -0.069 0.000 0.984 213 R CB -0.109 30.170 30.300 -0.034 0.000 1.003 213 R HN 0.557 nan 8.270 nan 0.000 0.459 214 D N 1.631 122.009 120.400 -0.036 0.000 2.738 214 D HA 0.053 4.693 4.640 0.000 0.000 0.218 214 D C 0.016 176.311 176.300 -0.009 0.000 1.345 214 D CA -0.404 53.584 54.000 -0.020 0.000 0.943 214 D CB 0.749 41.530 40.800 -0.031 0.000 1.514 214 D HN 0.412 nan 8.370 nan 0.000 0.585 215 N N 1.637 120.335 118.700 -0.004 0.000 2.659 215 N HA -0.136 4.604 4.740 0.000 0.000 0.194 215 N C 1.688 177.196 175.510 -0.005 0.000 1.140 215 N CA 0.489 53.535 53.050 -0.006 0.000 0.936 215 N CB 0.370 38.855 38.487 -0.002 0.000 0.970 215 N HN 0.205 nan 8.380 nan 0.000 0.449 216 V N -0.617 119.309 119.914 0.020 0.000 3.041 216 V HA -0.077 4.043 4.120 0.000 0.000 0.260 216 V C 1.624 177.699 176.094 -0.032 0.000 1.105 216 V CA 0.951 63.281 62.300 0.051 0.000 1.125 216 V CB 0.015 31.927 31.823 0.147 0.000 0.730 216 V HN 0.102 nan 8.190 nan 0.000 0.479 217 V N -0.186 119.716 119.914 -0.020 0.000 2.283 217 V HA -0.202 3.919 4.120 0.000 0.000 0.243 217 V C 2.476 178.515 176.094 -0.093 0.000 1.039 217 V CA 2.032 64.313 62.300 -0.032 0.000 1.016 217 V CB -0.649 31.180 31.823 0.011 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 -0.074 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 28.311 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 57.308 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 -0.680 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 -0.321 0.000 1.158 220 A CA 1.112 52.693 52.037 -0.759 0.000 0.661 220 A CB -0.249 18.384 19.000 -0.612 0.000 0.801 220 A HN 0.352 nan 8.150 nan 0.000 0.452 221 E N -0.152 119.914 120.200 -0.223 0.000 2.077 221 E HA -0.154 4.196 4.350 0.000 0.000 0.193 221 E C 1.775 178.308 176.600 -0.111 0.000 0.989 221 E CA 1.244 57.563 56.400 -0.135 0.000 0.800 221 E CB -0.268 29.369 29.700 -0.105 0.000 0.746 221 E HN 0.720 nan 8.360 nan 0.000 0.452 222 I N 0.699 121.195 120.570 -0.124 0.000 2.264 222 I HA -0.249 3.921 4.170 0.000 0.000 0.248 222 I C 2.018 178.089 176.117 -0.077 0.000 1.111 222 I CA 0.889 62.136 61.300 -0.088 0.000 1.382 222 I CB -0.144 37.805 38.000 -0.084 0.000 1.060 222 I HN -0.069 nan 8.210 nan 0.000 0.418 223 R N 1.084 121.519 120.500 -0.109 0.000 2.339 223 R HA 0.041 4.381 4.340 0.000 0.000 0.199 223 R C 0.196 176.486 176.300 -0.016 0.000 1.018 223 R CA 0.146 56.203 56.100 -0.072 0.000 1.036 223 R CB -0.504 29.744 30.300 -0.086 0.000 0.899 223 R HN 0.228 nan 8.270 nan 0.000 0.473 224 R N -0.110 120.386 120.500 -0.008 0.000 3.332 224 R HA -0.157 4.183 4.340 0.000 0.000 0.263 224 R C -0.295 176.093 176.300 0.146 0.000 1.053 224 R CA 1.204 57.334 56.100 0.048 0.000 0.705 224 R CB -2.026 28.321 30.300 0.078 0.000 1.166 224 R HN 0.353 nan 8.270 nan 0.000 0.427 225 M N -3.306 116.323 119.600 0.048 0.000 2.813 225 M HA 0.464 4.945 4.480 0.000 0.000 0.270 225 M C 0.031 176.277 176.300 -0.090 0.000 1.267 225 M CA -0.897 54.427 55.300 0.041 0.000 0.822 225 M CB 1.905 34.663 32.600 0.264 0.000 1.671 225 M HN 0.023 nan 8.290 nan 0.000 0.468 226 T N -1.073 113.388 114.554 -0.154 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 -0.196 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 -0.024 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 0.132 0.000 1.065 227 V CA 0.887 63.271 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 0.013 0.000 2.133 228 I HA -0.214 3.956 4.170 0.000 0.000 0.238 228 I C 2.536 178.645 176.117 -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 2.329 178.994 176.600 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 -0.189 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 0.011 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 -0.010 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 -0.168 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 -0.044 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 -0.015 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 1.176 123.995 122.820 -0.003 0.000 2.340 234 A HA 0.179 4.499 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 51.636 52.037 0.009 0.000 0.803 234 A CB 0.591 19.620 19.000 0.049 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 -0.052 0.000 1.049 235 K CA 1.814 58.089 56.287 -0.020 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 -0.164 0.000 0.855 236 Q CB -0.163 28.505 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 0.035 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 -0.059 0.000 2.277 238 D HA -0.056 4.584 4.640 0.000 0.000 0.208 238 D C 1.823 178.063 176.300 -0.100 0.000 0.962 238 D CA 0.620 54.588 54.000 -0.053 0.000 0.865 238 D CB -0.118 40.663 40.800 -0.030 0.000 0.939 238 D HN 0.475 nan 8.370 nan 0.000 0.510 239 E N -0.193 119.889 120.200 -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 56.868 56.400 -0.235 0.000 0.818 239 E CB -0.139 29.395 29.700 -0.276 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 -0.157 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 -0.212 0.000 1.130 240 Y CA 0.631 58.607 58.100 -0.206 0.000 1.179 240 Y CB -0.410 37.957 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 -0.011 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 -0.039 0.000 0.960 241 R CB -0.626 29.664 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 -0.014 120.924 121.223 -0.475 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 -0.215 0.000 1.073 243 L CA 2.532 57.135 54.840 -0.394 0.000 0.748 243 L CB -1.011 40.802 42.059 -0.411 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 -0.193 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 -0.181 0.000 0.629 244 A CB -0.780 18.129 19.000 -0.152 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 0.003 0.000 1.117 245 R CA 1.862 57.949 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 0.043 0.000 1.052 246 K CA 1.090 57.395 56.287 0.031 0.000 0.956 246 K CB 0.177 32.703 32.500 0.043 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 -0.034 0.000 2.270 247 V HA -0.214 3.906 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 63.695 62.300 -0.052 0.000 1.014 247 V CB -0.247 31.421 31.823 -0.258 0.000 0.645 247 V HN 0.039 nan 8.190 nan 0.000 0.447 248 V N 0.210 120.167 119.914 0.071 0.000 2.287 248 V HA -0.246 3.874 4.120 0.000 0.000 0.248 248 V C 1.605 177.815 176.094 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 31.324 31.823 0.169 0.000 0.646 248 V HN 0.576 nan 8.190 nan 0.000 0.447 249 D N 0.086 120.562 120.400 0.126 0.000 2.370 249 D HA 0.080 4.720 4.640 0.000 0.000 0.230 249 D C 0.371 176.739 176.300 0.113 0.000 1.143 249 D CA -0.008 54.057 54.000 0.108 0.000 0.834 249 D CB -0.449 40.398 40.800 0.079 0.000 0.944 249 D HN 0.357 nan 8.370 nan 0.000 0.504 250 N N 1.585 120.374 118.700 0.148 0.000 2.420 250 N HA -0.031 4.709 4.740 0.000 0.000 0.262 250 N C 0.905 176.493 175.510 0.130 0.000 1.144 250 N CA 0.070 53.215 53.050 0.158 0.000 0.952 250 N CB 1.034 39.668 38.487 0.244 0.000 1.081 250 N HN -0.071 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 3.508 124.772 121.223 0.069 0.000 2.574 252 L HA 0.097 4.437 4.340 0.000 0.000 0.281 252 L C -1.219 175.674 176.870 0.038 0.000 1.212 252 L CA 0.390 55.261 54.840 0.053 0.000 1.082 252 L CB 0.138 42.231 42.059 0.057 0.000 1.362 252 L HN 0.136 nan 8.230 nan 0.000 0.451 253 L N 6.002 127.236 121.223 0.018 0.000 2.318 253 L HA 0.472 4.812 4.340 0.000 0.000 0.277 253 L C -0.003 176.858 176.870 -0.015 0.000 1.008 253 L CA -0.349 54.483 54.840 -0.014 0.000 0.846 253 L CB 1.411 43.464 42.059 -0.010 0.000 1.220 253 L HN 0.318 nan 8.230 nan 0.000 0.423 254 V N 1.628 121.527 119.914 -0.025 0.000 3.177 254 V HA 0.648 4.768 4.120 0.000 0.000 0.319 254 V C 0.055 176.134 176.094 -0.026 0.000 1.125 254 V CA -0.898 61.391 62.300 -0.018 0.000 1.029 254 V CB 2.687 34.504 31.823 -0.010 0.000 1.119 254 V HN 0.443 nan 8.190 nan 0.000 0.452 255 I N 3.485 124.044 120.570 -0.019 0.000 2.328 255 I HA 0.410 4.581 4.170 0.000 0.000 0.287 255 I C -2.120 173.985 176.117 -0.020 0.000 1.012 255 I CA -1.857 59.431 61.300 -0.021 0.000 1.195 255 I CB 1.880 39.870 38.000 -0.016 0.000 1.350 255 I HN 0.618 nan 8.210 nan 0.000 0.464 256 P HA 0.063 nan 4.420 nan 0.000 0.270 256 P C -1.085 176.204 177.300 -0.018 0.000 1.223 256 P CA -0.312 62.775 63.100 -0.022 0.000 0.785 256 P CB 0.713 32.395 31.700 -0.030 0.000 0.923 257 N N 2.066 120.759 118.700 -0.011 0.000 2.707 257 N HA 0.308 5.048 4.740 0.000 0.000 0.235 257 N C -2.463 173.043 175.510 -0.007 0.000 1.028 257 N CA -1.406 51.639 53.050 -0.008 0.000 0.906 257 N CB 0.312 38.797 38.487 -0.002 0.000 1.131 257 N HN 0.244 nan 8.380 nan 0.000 0.509 258 P HA 0.119 nan 4.420 nan 0.000 0.269 258 P C 0.316 177.617 177.300 0.002 0.000 1.217 258 P CA -0.118 62.976 63.100 -0.010 0.000 0.783 258 P CB 0.789 32.476 31.700 -0.020 0.000 0.898 259 I N -2.039 118.538 120.570 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 0.583 120.221 119.600 0.063 0.000 2.213 261 M HA -0.050 4.430 4.480 0.000 0.000 0.263 261 M C 1.393 177.722 176.300 0.049 0.000 1.062 261 M CA 1.437 56.777 55.300 0.067 0.000 1.105 261 M CB -1.620 31.014 32.600 0.055 0.000 1.385 261 M HN 0.722 nan 8.290 nan 0.000 0.417 262 D N -0.000 120.423 120.400 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 1.295 55.314 54.000 0.032 0.000 0.827 262 D CB -0.198 40.617 40.800 0.025 0.000 0.966 262 D HN 0.464 nan 8.370 nan 0.000 0.456 263 E N 0.241 120.465 120.200 0.041 0.000 2.085 263 E HA -0.181 4.169 4.350 0.000 0.000 0.194 263 E C 2.268 178.903 176.600 0.059 0.000 0.994 263 E CA 0.452 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 4.133 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 -0.230 119.951 120.200 -0.032 0.000 2.472 270 E HA -0.146 4.204 4.350 0.000 0.000 0.200 270 E C 0.749 177.104 176.600 -0.408 0.000 1.046 270 E CA 0.903 57.175 56.400 -0.213 0.000 0.871 270 E CB -0.247 29.282 29.700 -0.285 0.000 0.806 270 E HN 0.442 nan 8.360 nan 0.000 0.533 271 F N 0.480 120.431 119.950 0.002 0.000 2.639 271 F HA 0.371 4.898 4.527 -0.000 0.000 0.302 271 F C 1.465 177.265 175.800 0.001 0.000 1.097 271 F CA 0.222 58.221 58.000 -0.000 0.000 1.294 271 F CB 1.191 40.192 39.000 0.001 0.000 1.027 271 F HN 0.154 nan 8.300 nan 0.000 0.550 272 G N 0.313 109.164 108.800 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 1.012 175.954 174.900 0.070 0.000 0.994 272 G CA 0.649 45.785 45.100 0.059 0.000 0.698 272 G HN 0.247 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 0.032 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 0.001 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 -0.001 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 -0.003 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 1.774 178.373 176.600 -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 -0.002 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 3.754 123.667 119.914 -0.002 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 -0.002 0.000 1.074 282 V CB 0.064 31.886 31.823 -0.002 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 -0.002 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