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 3a5z_1_G DATA FIRST_RESID 1 DATA SEQUENCE MSETASWQPS ASIPNLLKRA AIMAEIRRFF ADRGVLEVET PCMSQATVTD DATA SEQUENCE IHLVPFETRF VGPGXXQGMN LWLMTSPEYH MKRLLVAGCG PVFQLCRSFR DATA SEQUENCE NEEMGRYHNP EFTMLEWYRP HYDMYRLMNE VDDLLQQVLD CPAAESLSYQ DATA SEQUENCE QAFLRYLEID PLSADKTQLR EVAAKLDLSN VADTEEDRDT LLQLLFTFGV DATA SEQUENCE EPNIGKEKPT FVYHFPASQA SLAQISTEDH RVAERFEVYY KGIELANGFH DATA SEQUENCE ELTDAREQQQ RFEQDNRKRA ARGLPQHPID QNLIEALKVG MPDCSGVALG DATA SEQUENCE VDRLVMLALG AETLAEVIAF SVDRA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 S N 1.352 117.043 115.700 -0.015 0.000 2.565 2 S HA 0.440 4.910 4.470 0.000 0.000 0.274 2 S C -0.613 173.973 174.600 -0.023 0.000 1.309 2 S CA -0.620 57.572 58.200 -0.015 0.000 1.043 2 S CB 0.863 64.056 63.200 -0.012 0.000 0.939 2 S HN 0.396 nan 8.310 nan 0.000 0.504 3 E N 1.804 121.989 120.200 -0.025 0.000 2.227 3 E HA 0.321 4.671 4.350 0.000 0.000 0.268 3 E C -0.029 176.540 176.600 -0.052 0.000 0.907 3 E CA -0.472 55.904 56.400 -0.040 0.000 0.786 3 E CB 1.897 31.576 29.700 -0.035 0.000 1.191 3 E HN 0.744 nan 8.360 nan 0.000 0.411 4 T N -0.929 113.575 114.554 -0.084 0.000 2.795 4 T HA 0.360 4.710 4.350 0.000 0.000 0.314 4 T C 0.652 175.268 174.700 -0.141 0.000 1.069 4 T CA -0.614 61.412 62.100 -0.123 0.000 1.071 4 T CB 0.639 69.391 68.868 -0.194 0.000 0.988 4 T HN 0.474 nan 8.240 nan 0.000 0.543 5 A N 1.418 124.132 122.820 -0.175 0.000 2.520 5 A HA 0.328 4.649 4.320 0.000 0.000 0.235 5 A C 1.731 179.178 177.584 -0.228 0.000 1.065 5 A CA -0.051 51.905 52.037 -0.135 0.000 0.764 5 A CB -0.455 18.533 19.000 -0.019 0.000 1.002 5 A HN 0.905 nan 8.150 nan 0.000 0.502 6 S N 1.163 116.835 115.700 -0.046 0.000 2.400 6 S HA -0.168 4.302 4.470 0.000 0.000 0.232 6 S C 1.620 176.250 174.600 0.050 0.000 1.025 6 S CA 1.569 59.772 58.200 0.005 0.000 0.993 6 S CB -0.401 62.844 63.200 0.075 0.000 0.808 6 S HN 0.969 nan 8.310 nan 0.000 0.478 7 W N 2.353 123.704 121.300 0.084 0.000 2.364 7 W HA -0.030 4.630 4.660 0.000 0.000 0.281 7 W C 0.197 176.836 176.519 0.200 0.000 1.219 7 W CA 0.037 57.444 57.345 0.104 0.000 1.220 7 W CB -0.750 28.747 29.460 0.063 0.000 1.127 7 W HN 0.301 nan 8.180 nan 0.000 0.556 8 Q N 2.583 121.952 119.800 -0.719 0.000 2.394 8 Q HA 0.163 4.503 4.340 0.000 0.000 0.248 8 Q C -1.889 174.004 176.000 -0.178 0.000 0.992 8 Q CA -1.907 53.478 55.803 -0.697 0.000 0.888 8 Q CB 0.153 28.308 28.738 -0.971 0.000 1.257 8 Q HN -0.126 nan 8.270 nan 0.000 0.462 9 P HA -0.059 nan 4.420 nan 0.000 0.269 9 P C -0.001 177.058 177.300 -0.402 0.000 1.209 9 P CA 0.142 62.823 63.100 -0.698 0.000 0.776 9 P CB 0.807 32.099 31.700 -0.681 0.000 0.876 10 S N 0.902 116.387 115.700 -0.359 0.000 2.607 10 S HA 0.228 4.698 4.470 0.000 0.000 0.224 10 S C 0.863 175.358 174.600 -0.174 0.000 0.969 10 S CA -0.120 57.967 58.200 -0.189 0.000 0.927 10 S CB -0.265 62.875 63.200 -0.101 0.000 0.772 10 S HN 0.676 nan 8.310 nan 0.000 0.533 11 A N 1.875 124.564 122.820 -0.220 0.000 2.365 11 A HA 0.739 5.059 4.320 0.000 0.000 0.318 11 A C 0.276 177.767 177.584 -0.154 0.000 1.091 11 A CA -0.569 51.374 52.037 -0.157 0.000 0.763 11 A CB 1.263 20.178 19.000 -0.141 0.000 1.248 11 A HN 0.489 nan 8.150 nan 0.000 0.442 12 S N 1.100 116.735 115.700 -0.108 0.000 2.584 12 S HA 0.248 4.718 4.470 0.000 0.000 0.270 12 S C 0.891 175.445 174.600 -0.078 0.000 1.346 12 S CA -0.235 57.912 58.200 -0.089 0.000 1.018 12 S CB 0.135 63.297 63.200 -0.062 0.000 0.899 12 S HN 0.485 nan 8.310 nan 0.000 0.542 13 I N 2.320 122.854 120.570 -0.060 0.000 2.286 13 I HA 0.026 4.196 4.170 0.000 0.000 0.248 13 I C -0.867 175.231 176.117 -0.031 0.000 1.115 13 I CA 0.563 61.839 61.300 -0.041 0.000 1.392 13 I CB -1.822 36.167 38.000 -0.018 0.000 1.065 13 I HN 0.581 nan 8.210 nan 0.000 0.418 14 P HA -0.142 nan 4.420 nan 0.000 0.216 14 P C 1.240 178.526 177.300 -0.023 0.000 1.150 14 P CA 1.616 64.704 63.100 -0.020 0.000 0.837 14 P CB -0.182 31.507 31.700 -0.019 0.000 0.786 15 N N -1.142 117.539 118.700 -0.032 0.000 2.270 15 N HA -0.088 4.652 4.740 0.000 0.000 0.181 15 N C 1.291 176.783 175.510 -0.031 0.000 1.016 15 N CA 0.388 53.419 53.050 -0.031 0.000 0.870 15 N CB -0.293 38.170 38.487 -0.040 0.000 0.979 15 N HN 0.007 nan 8.380 nan 0.000 0.431 16 L N 1.201 122.400 121.223 -0.040 0.000 2.056 16 L HA -0.038 4.302 4.340 0.000 0.000 0.207 16 L C 2.106 178.966 176.870 -0.016 0.000 1.078 16 L CA 1.109 55.928 54.840 -0.035 0.000 0.749 16 L CB -0.969 41.062 42.059 -0.046 0.000 0.901 16 L HN 0.222 nan 8.230 nan 0.000 0.433 17 L N -0.850 120.366 121.223 -0.013 0.000 2.056 17 L HA -0.240 4.100 4.340 0.000 0.000 0.207 17 L C 2.473 179.341 176.870 -0.004 0.000 1.078 17 L CA 1.375 56.212 54.840 -0.005 0.000 0.749 17 L CB -0.136 41.921 42.059 -0.004 0.000 0.901 17 L HN 0.226 nan 8.230 nan 0.000 0.433 18 K N -0.748 119.648 120.400 -0.007 0.000 2.103 18 K HA -0.182 4.138 4.320 0.000 0.000 0.204 18 K C 2.206 178.804 176.600 -0.003 0.000 1.052 18 K CA 1.003 57.287 56.287 -0.005 0.000 0.945 18 K CB -0.188 32.308 32.500 -0.007 0.000 0.722 18 K HN 0.241 nan 8.250 nan 0.000 0.443 19 R N 1.093 121.590 120.500 -0.005 0.000 2.096 19 R HA -0.110 4.230 4.340 0.000 0.000 0.235 19 R C 2.091 178.393 176.300 0.004 0.000 1.127 19 R CA 1.376 57.475 56.100 -0.002 0.000 0.968 19 R CB -0.171 30.125 30.300 -0.006 0.000 0.861 19 R HN 0.177 nan 8.270 nan 0.000 0.440 20 A N 0.579 123.402 122.820 0.004 0.000 1.969 20 A HA -0.041 4.279 4.320 0.000 0.000 0.218 20 A C 2.282 179.874 177.584 0.012 0.000 1.169 20 A CA 1.446 53.489 52.037 0.010 0.000 0.635 20 A CB -0.484 18.522 19.000 0.010 0.000 0.810 20 A HN 0.520 nan 8.150 nan 0.000 0.445 21 A N 0.021 122.845 122.820 0.007 0.000 1.898 21 A HA -0.033 4.287 4.320 0.000 0.000 0.216 21 A C 2.079 179.667 177.584 0.006 0.000 1.181 21 A CA 1.385 53.426 52.037 0.007 0.000 0.620 21 A CB -0.546 18.455 19.000 0.003 0.000 0.819 21 A HN 0.472 nan 8.150 nan 0.000 0.442 22 I N -0.444 120.127 120.570 0.003 0.000 2.226 22 I HA -0.292 3.878 4.170 0.000 0.000 0.245 22 I C 2.605 178.725 176.117 0.005 0.000 1.100 22 I CA 1.145 62.443 61.300 -0.003 0.000 1.374 22 I CB -0.277 37.719 38.000 -0.005 0.000 1.057 22 I HN 0.287 nan 8.210 nan 0.000 0.413 23 M N 0.276 119.888 119.600 0.019 0.000 2.086 23 M HA -0.176 4.304 4.480 0.000 0.000 0.261 23 M C 2.657 178.988 176.300 0.052 0.000 1.067 23 M CA 2.064 57.389 55.300 0.040 0.000 1.116 23 M CB -1.467 31.158 32.600 0.042 0.000 1.348 23 M HN 0.300 nan 8.290 nan 0.000 0.407 24 A N -0.112 122.731 122.820 0.039 0.000 1.940 24 A HA -0.215 4.105 4.320 0.000 0.000 0.219 24 A C 2.164 179.768 177.584 0.034 0.000 1.176 24 A CA 2.044 54.106 52.037 0.042 0.000 0.631 24 A CB -0.825 18.192 19.000 0.029 0.000 0.814 24 A HN 0.625 nan 8.150 nan 0.000 0.446 25 E N -0.104 120.105 120.200 0.015 0.000 2.031 25 E HA -0.187 4.163 4.350 0.000 0.000 0.193 25 E C 1.920 178.514 176.600 -0.009 0.000 0.994 25 E CA 1.397 57.798 56.400 0.001 0.000 0.800 25 E CB -0.259 29.434 29.700 -0.012 0.000 0.752 25 E HN 0.641 nan 8.360 nan 0.000 0.447 26 I N 0.640 121.194 120.570 -0.026 0.000 2.194 26 I HA -0.310 3.860 4.170 0.000 0.000 0.246 26 I C 2.725 178.846 176.117 0.005 0.000 1.093 26 I CA 1.268 62.524 61.300 -0.072 0.000 1.355 26 I CB -0.290 37.706 38.000 -0.006 0.000 1.046 26 I HN 0.134 nan 8.210 nan 0.000 0.413 27 R N -0.064 120.492 120.500 0.093 0.000 2.148 27 R HA -0.142 4.198 4.340 0.000 0.000 0.227 27 R C 2.348 178.693 176.300 0.075 0.000 1.103 27 R CA 0.851 57.045 56.100 0.158 0.000 0.983 27 R CB -0.187 30.241 30.300 0.213 0.000 0.874 27 R HN 0.165 nan 8.270 nan 0.000 0.451 28 R N 0.046 120.565 120.500 0.032 0.000 2.093 28 R HA -0.057 4.283 4.340 0.000 0.000 0.224 28 R C 1.742 178.006 176.300 -0.059 0.000 1.101 28 R CA 0.987 57.085 56.100 -0.002 0.000 0.979 28 R CB -0.520 29.777 30.300 -0.005 0.000 0.877 28 R HN 0.124 nan 8.270 nan 0.000 0.441 29 F N -0.555 119.219 119.950 -0.293 0.000 2.171 29 F HA -0.127 4.400 4.527 0.000 0.000 0.300 29 F C 1.162 176.591 175.800 -0.619 0.000 1.090 29 F CA 1.418 59.130 58.000 -0.480 0.000 1.293 29 F CB -0.112 38.486 39.000 -0.670 0.000 1.013 29 F HN -0.016 nan 8.300 nan 0.000 0.486 30 F N -0.287 119.566 119.950 -0.162 0.000 2.698 30 F HA 0.265 4.792 4.527 0.000 0.000 0.295 30 F C 2.341 177.993 175.800 -0.247 0.000 1.124 30 F CA 0.619 58.383 58.000 -0.393 0.000 1.426 30 F CB -1.084 37.237 39.000 -1.132 0.000 1.120 30 F HN 0.030 nan 8.300 nan 0.000 0.583 31 A N -0.265 122.553 122.820 -0.004 0.000 1.968 31 A HA -0.109 4.211 4.320 0.000 0.000 0.217 31 A C 1.860 179.432 177.584 -0.019 0.000 1.169 31 A CA 1.668 53.727 52.037 0.037 0.000 0.638 31 A CB -0.519 18.510 19.000 0.048 0.000 0.812 31 A HN 0.169 nan 8.150 nan 0.000 0.446 32 D N -0.150 120.192 120.400 -0.097 0.000 2.149 32 D HA -0.049 4.591 4.640 0.000 0.000 0.201 32 D C 1.472 177.702 176.300 -0.117 0.000 0.972 32 D CA 0.888 54.814 54.000 -0.124 0.000 0.835 32 D CB -0.207 40.470 40.800 -0.204 0.000 0.966 32 D HN 0.385 nan 8.370 nan 0.000 0.476 33 R N 0.011 120.423 120.500 -0.147 0.000 2.547 33 R HA 0.259 4.599 4.340 0.000 0.000 0.258 33 R C 1.077 177.385 176.300 0.013 0.000 1.115 33 R CA 0.266 56.316 56.100 -0.085 0.000 1.152 33 R CB 0.021 30.240 30.300 -0.136 0.000 1.221 33 R HN 0.046 nan 8.270 nan 0.000 0.539 34 G N 0.846 109.660 108.800 0.023 0.000 2.280 34 G HA2 -0.298 3.662 3.960 0.000 0.000 0.282 34 G HA3 -0.298 3.662 3.960 0.000 0.000 0.282 34 G C 0.308 175.269 174.900 0.102 0.000 1.000 34 G CA 0.481 45.618 45.100 0.062 0.000 0.751 34 G HN 0.229 nan 8.290 nan 0.000 0.515 35 V N 1.105 121.099 119.914 0.133 0.000 2.427 35 V HA 0.459 4.579 4.120 0.000 0.000 0.268 35 V C 0.849 177.116 176.094 0.289 0.000 1.046 35 V CA -0.594 61.819 62.300 0.189 0.000 0.970 35 V CB 1.253 33.193 31.823 0.195 0.000 1.001 35 V HN 0.456 nan 8.190 nan 0.000 0.476 36 L N 4.579 125.938 121.223 0.227 0.000 2.439 36 L HA 0.367 4.707 4.340 0.000 0.000 0.269 36 L C 0.284 177.210 176.870 0.094 0.000 1.179 36 L CA 0.556 55.502 54.840 0.178 0.000 0.828 36 L CB 0.739 42.844 42.059 0.076 0.000 1.106 36 L HN 0.790 nan 8.230 nan 0.000 0.467 37 E N 3.518 123.643 120.200 -0.125 0.000 2.197 37 E HA 0.564 4.914 4.350 0.000 0.000 0.281 37 E C -1.251 175.134 176.600 -0.359 0.000 0.995 37 E CA -0.718 55.271 56.400 -0.685 0.000 0.808 37 E CB 1.305 30.536 29.700 -0.782 0.000 1.093 37 E HN 0.596 nan 8.360 nan 0.000 0.394 38 V N 0.574 120.270 119.914 -0.363 0.000 3.141 38 V HA 0.626 4.746 4.120 0.000 0.000 0.312 38 V C -1.094 174.883 176.094 -0.196 0.000 1.157 38 V CA -0.906 61.272 62.300 -0.203 0.000 1.041 38 V CB 1.991 33.741 31.823 -0.123 0.000 1.071 38 V HN 0.705 nan 8.190 nan 0.000 0.441 39 E N 1.480 121.597 120.200 -0.139 0.000 2.216 39 E HA 0.551 4.901 4.350 0.000 0.000 0.260 39 E C -0.665 175.864 176.600 -0.119 0.000 0.880 39 E CA -0.549 55.775 56.400 -0.127 0.000 0.765 39 E CB 2.033 31.665 29.700 -0.114 0.000 1.174 39 E HN 1.006 nan 8.360 nan 0.000 0.417 40 T N -0.325 114.153 114.554 -0.126 0.000 2.944 40 T HA 0.569 4.919 4.350 0.000 0.000 0.284 40 T C -2.112 172.448 174.700 -0.233 0.000 1.010 40 T CA -1.965 60.023 62.100 -0.187 0.000 1.025 40 T CB 1.159 69.939 68.868 -0.147 0.000 1.079 40 T HN 0.139 nan 8.240 nan 0.000 0.516 41 P HA 0.234 nan 4.420 nan 0.000 0.270 41 P C 0.086 177.278 177.300 -0.179 0.000 1.223 41 P CA -0.514 62.419 63.100 -0.277 0.000 0.785 41 P CB 0.529 32.032 31.700 -0.327 0.000 0.923 42 C N -0.134 119.109 119.300 -0.095 0.000 2.780 42 C HA 0.297 4.757 4.460 0.000 0.000 0.267 42 C C 1.149 176.117 174.990 -0.037 0.000 1.266 42 C CA 0.127 59.142 59.018 -0.005 0.000 1.709 42 C CB -0.785 26.982 27.740 0.044 0.000 1.975 42 C HN 0.486 nan 8.230 nan 0.000 0.582 43 M N 0.143 119.701 119.600 -0.070 0.000 2.535 43 M HA 0.473 4.953 4.480 0.000 0.000 0.314 43 M C -0.374 175.942 176.300 0.027 0.000 1.153 43 M CA 0.278 55.555 55.300 -0.039 0.000 0.924 43 M CB 2.066 34.602 32.600 -0.107 0.000 1.710 43 M HN 0.087 nan 8.290 nan 0.000 0.451 44 S N -0.223 115.547 115.700 0.116 0.000 2.615 44 S HA 0.327 4.797 4.470 0.000 0.000 0.269 44 S C -0.202 174.533 174.600 0.225 0.000 1.161 44 S CA -0.630 57.677 58.200 0.179 0.000 0.817 44 S CB 1.818 65.176 63.200 0.264 0.000 1.131 44 S HN 0.819 nan 8.310 nan 0.000 0.467 45 Q N 0.497 120.418 119.800 0.201 0.000 2.331 45 Q HA 0.269 4.609 4.340 0.000 0.000 0.203 45 Q C 0.618 176.783 176.000 0.274 0.000 0.944 45 Q CA 0.720 56.662 55.803 0.231 0.000 0.892 45 Q CB 0.146 28.977 28.738 0.156 0.000 0.983 45 Q HN 0.620 nan 8.270 nan 0.000 0.482 46 A N 0.879 123.789 122.820 0.150 0.000 2.365 46 A HA 0.549 4.869 4.320 0.000 0.000 0.318 46 A C -0.383 177.084 177.584 -0.195 0.000 1.091 46 A CA -0.456 51.561 52.037 -0.034 0.000 0.763 46 A CB 1.806 20.785 19.000 -0.036 0.000 1.248 46 A HN 0.025 nan 8.150 nan 0.000 0.442 47 T N -0.025 114.185 114.554 -0.573 0.000 2.855 47 T HA 0.673 5.023 4.350 0.000 0.000 0.275 47 T C 0.375 174.776 174.700 -0.498 0.000 1.022 47 T CA 0.310 62.025 62.100 -0.641 0.000 0.977 47 T CB 0.541 68.661 68.868 -1.246 0.000 1.559 47 T HN 1.449 nan 8.240 nan 0.000 0.600 48 V N -0.262 119.359 119.914 -0.488 0.000 3.336 48 V HA 0.639 4.759 4.120 0.000 0.000 0.314 48 V C 0.957 176.910 176.094 -0.236 0.000 1.088 48 V CA -0.076 62.027 62.300 -0.329 0.000 1.033 48 V CB 0.915 32.575 31.823 -0.272 0.000 1.181 48 V HN 1.032 nan 8.190 nan 0.000 0.449 49 T N -2.285 112.209 114.554 -0.099 0.000 3.003 49 T HA 0.161 4.511 4.350 0.000 0.000 0.261 49 T C 0.340 175.081 174.700 0.068 0.000 1.003 49 T CA 0.100 62.205 62.100 0.009 0.000 0.917 49 T CB -0.299 68.588 68.868 0.031 0.000 1.084 49 T HN 0.747 nan 8.240 nan 0.000 0.522 50 D N 1.958 122.404 120.400 0.076 0.000 2.662 50 D HA 0.009 4.649 4.640 0.000 0.000 0.237 50 D C 1.351 177.668 176.300 0.029 0.000 1.154 50 D CA -0.080 53.971 54.000 0.085 0.000 0.861 50 D CB 0.089 40.948 40.800 0.098 0.000 1.146 50 D HN 0.245 nan 8.370 nan 0.000 0.518 51 I N 3.206 123.753 120.570 -0.038 0.000 2.093 51 I HA -0.400 3.770 4.170 0.000 0.000 0.239 51 I C 1.446 177.380 176.117 -0.305 0.000 1.026 51 I CA 1.699 62.861 61.300 -0.231 0.000 1.295 51 I CB -0.459 37.277 38.000 -0.440 0.000 1.007 51 I HN 0.585 nan 8.210 nan 0.000 0.401 52 H N -0.602 118.511 119.070 0.071 0.000 2.539 52 H HA 0.274 4.830 4.556 0.000 0.000 0.267 52 H C -0.199 175.171 175.328 0.070 0.000 0.982 52 H CA -0.363 55.726 56.048 0.069 0.000 1.146 52 H CB 0.033 29.839 29.762 0.073 0.000 1.382 52 H HN 0.081 nan 8.280 nan 0.000 0.577 53 L N 1.296 122.600 121.223 0.136 0.000 2.349 53 L HA 0.178 4.518 4.340 0.000 0.000 0.275 53 L C -0.184 176.742 176.870 0.094 0.000 1.115 53 L CA -0.368 54.541 54.840 0.116 0.000 0.820 53 L CB 1.524 43.639 42.059 0.093 0.000 1.135 53 L HN 0.048 nan 8.230 nan 0.000 0.445 54 V N 6.723 126.691 119.914 0.091 0.000 2.380 54 V HA 0.622 4.742 4.120 0.000 0.000 0.286 54 V C -2.351 173.780 176.094 0.062 0.000 1.015 54 V CA -1.687 60.663 62.300 0.085 0.000 0.834 54 V CB 1.718 33.577 31.823 0.060 0.000 1.009 54 V HN 0.685 nan 8.190 nan 0.000 0.428 55 P HA 0.303 nan 4.420 nan 0.000 0.276 55 P C -0.636 176.786 177.300 0.204 0.000 1.244 55 P CA -0.293 62.924 63.100 0.194 0.000 0.801 55 P CB 0.959 32.768 31.700 0.182 0.000 1.006 56 F N 0.350 120.423 119.950 0.205 0.000 2.389 56 F HA 0.291 4.818 4.527 0.000 0.000 0.337 56 F C 1.347 177.181 175.800 0.057 0.000 1.112 56 F CA 0.376 58.442 58.000 0.110 0.000 1.192 56 F CB 0.782 39.805 39.000 0.039 0.000 1.185 56 F HN 0.336 nan 8.300 nan 0.000 0.552 57 E N 1.352 121.606 120.200 0.090 0.000 2.234 57 E HA 0.454 4.804 4.350 0.000 0.000 0.266 57 E C -1.230 175.259 176.600 -0.186 0.000 0.877 57 E CA -0.508 55.753 56.400 -0.231 0.000 0.758 57 E CB 1.882 31.253 29.700 -0.547 0.000 1.170 57 E HN 0.619 nan 8.360 nan 0.000 0.415 58 T N 2.524 116.936 114.554 -0.235 0.000 2.864 58 T HA 0.529 4.879 4.350 0.000 0.000 0.289 58 T C -1.431 173.176 174.700 -0.155 0.000 1.082 58 T CA -0.755 61.254 62.100 -0.152 0.000 1.009 58 T CB 1.300 70.099 68.868 -0.115 0.000 1.234 58 T HN 0.489 nan 8.240 nan 0.000 0.526 59 R N 1.636 122.090 120.500 -0.077 0.000 2.534 59 R HA 0.538 4.878 4.340 0.000 0.000 0.301 59 R C -1.526 174.821 176.300 0.079 0.000 0.961 59 R CA -0.755 55.326 56.100 -0.032 0.000 0.871 59 R CB 1.039 31.308 30.300 -0.051 0.000 1.170 59 R HN 0.659 nan 8.270 nan 0.000 0.446 60 F N 6.485 126.389 119.950 -0.077 0.000 2.334 60 F HA 0.343 4.870 4.527 0.000 0.000 0.367 60 F C -0.807 174.967 175.800 -0.043 0.000 1.115 60 F CA -0.914 57.052 58.000 -0.056 0.000 1.116 60 F CB 1.174 40.146 39.000 -0.047 0.000 1.230 60 F HN 0.265 nan 8.300 nan 0.000 0.484 61 V N 7.355 127.137 119.914 -0.219 0.000 2.398 61 V HA 0.792 4.912 4.120 0.000 0.000 0.286 61 V C 0.221 176.005 176.094 -0.517 0.000 1.026 61 V CA 0.044 62.117 62.300 -0.379 0.000 0.868 61 V CB 0.778 32.509 31.823 -0.152 0.000 0.982 61 V HN 0.832 nan 8.190 nan 0.000 0.443 62 G N 6.006 114.409 108.800 -0.661 0.000 2.535 62 G HA2 0.563 4.523 3.960 0.000 0.000 0.282 62 G HA3 0.563 4.523 3.960 0.000 0.000 0.282 62 G C -2.679 172.124 174.900 -0.162 0.000 1.350 62 G CA -1.385 43.470 45.100 -0.408 0.000 1.039 62 G HN 0.717 nan 8.290 nan 0.000 0.509 63 P HA 0.382 nan 4.420 nan 0.000 0.268 63 P C 0.641 177.904 177.300 -0.061 0.000 1.204 63 P CA 1.423 64.497 63.100 -0.044 0.000 0.768 63 P CB 0.674 32.363 31.700 -0.017 0.000 0.842 68 G N 1.607 110.317 108.800 -0.150 0.000 2.535 68 G HA2 0.762 4.722 3.960 0.000 0.000 0.303 68 G HA3 0.762 4.722 3.960 0.000 0.000 0.303 68 G C -0.636 174.192 174.900 -0.120 0.000 1.237 68 G CA -0.300 44.693 45.100 -0.178 0.000 0.986 68 G HN 0.811 nan 8.290 nan 0.000 0.494 69 M N -0.271 119.279 119.600 -0.083 0.000 2.414 69 M HA 0.370 4.850 4.480 0.000 0.000 0.287 69 M C -1.770 174.536 176.300 0.011 0.000 1.181 69 M CA -0.956 54.337 55.300 -0.012 0.000 0.933 69 M CB 1.917 34.533 32.600 0.027 0.000 1.732 69 M HN 0.368 nan 8.290 nan 0.000 0.486 70 N N 2.193 120.882 118.700 -0.018 0.000 2.415 70 N HA 0.666 5.406 4.740 0.000 0.000 0.248 70 N C -1.324 174.124 175.510 -0.104 0.000 1.271 70 N CA 0.035 53.017 53.050 -0.113 0.000 0.913 70 N CB 0.870 39.248 38.487 -0.182 0.000 1.129 70 N HN 0.593 nan 8.380 nan 0.000 0.444 71 L N 0.502 121.561 121.223 -0.274 0.000 2.506 71 L HA 0.484 4.824 4.340 0.000 0.000 0.257 71 L C -1.693 174.954 176.870 -0.371 0.000 0.964 71 L CA -0.511 54.227 54.840 -0.171 0.000 0.836 71 L CB 1.488 43.514 42.059 -0.055 0.000 1.384 71 L HN 0.546 nan 8.230 nan 0.000 0.410 72 W N 3.632 124.925 121.300 -0.011 0.000 2.689 72 W HA 0.737 5.397 4.660 0.000 0.000 0.340 72 W C -0.769 175.731 176.519 -0.031 0.000 1.060 72 W CA -0.551 56.783 57.345 -0.018 0.000 1.218 72 W CB 1.074 30.504 29.460 -0.050 0.000 1.410 72 W HN 0.172 nan 8.180 nan 0.000 0.528 73 L N 4.022 125.356 121.223 0.186 0.000 2.350 73 L HA 0.317 4.657 4.340 0.000 0.000 0.275 73 L C 0.493 177.476 176.870 0.188 0.000 1.099 73 L CA -0.914 53.954 54.840 0.046 0.000 0.808 73 L CB 0.376 42.308 42.059 -0.211 0.000 1.149 73 L HN 0.201 nan 8.230 nan 0.000 0.442 74 M N 1.705 121.414 119.600 0.181 0.000 2.246 74 M HA 0.043 4.523 4.480 0.000 0.000 0.350 74 M C 1.280 177.691 176.300 0.185 0.000 1.406 74 M CA 0.168 55.561 55.300 0.155 0.000 1.089 74 M CB 0.616 33.289 32.600 0.122 0.000 1.782 74 M HN 0.733 nan 8.290 nan 0.000 0.457 75 T N -1.354 113.261 114.554 0.102 0.000 3.043 75 T HA 0.094 4.444 4.350 0.000 0.000 0.263 75 T C 0.756 175.490 174.700 0.056 0.000 1.094 75 T CA 0.402 62.578 62.100 0.126 0.000 1.127 75 T CB 0.210 69.134 68.868 0.094 0.000 0.905 75 T HN 0.623 nan 8.240 nan 0.000 0.490 76 S N 1.198 116.894 115.700 -0.007 0.000 2.556 76 S HA 0.410 4.880 4.470 0.000 0.000 0.280 76 S C -2.859 171.734 174.600 -0.012 0.000 1.141 76 S CA -1.023 57.166 58.200 -0.018 0.000 0.883 76 S CB 2.060 65.260 63.200 0.000 0.000 1.103 76 S HN -0.020 nan 8.310 nan 0.000 0.453 77 P HA 0.088 nan 4.420 nan 0.000 0.256 77 P C 0.871 178.246 177.300 0.124 0.000 1.335 77 P CA 0.119 63.274 63.100 0.092 0.000 0.808 77 P CB 0.097 31.830 31.700 0.056 0.000 1.305 78 E N 0.731 120.990 120.200 0.099 0.000 2.013 78 E HA -0.228 4.122 4.350 0.000 0.000 0.202 78 E C 1.632 178.333 176.600 0.169 0.000 1.018 78 E CA 1.397 57.899 56.400 0.170 0.000 0.834 78 E CB -0.727 29.101 29.700 0.213 0.000 0.770 78 E HN 0.293 nan 8.360 nan 0.000 0.459 79 Y N -0.332 119.921 120.300 -0.078 0.000 2.102 79 Y HA -0.320 4.230 4.550 0.000 0.000 0.280 79 Y C 2.812 178.580 175.900 -0.221 0.000 1.178 79 Y CA 1.044 59.037 58.100 -0.178 0.000 1.146 79 Y CB -0.421 37.871 38.460 -0.280 0.000 0.968 79 Y HN 0.353 nan 8.280 nan 0.000 0.504 80 H N -0.483 118.649 119.070 0.103 0.000 2.387 80 H HA -0.150 4.406 4.556 0.000 0.000 0.299 80 H C 2.227 177.529 175.328 -0.044 0.000 1.090 80 H CA 1.544 57.603 56.048 0.018 0.000 1.332 80 H CB -0.258 29.506 29.762 0.003 0.000 1.386 80 H HN 0.473 nan 8.280 nan 0.000 0.516 81 M N 0.267 119.884 119.600 0.029 0.000 2.319 81 M HA -0.096 4.384 4.480 0.000 0.000 0.265 81 M C 2.083 178.199 176.300 -0.306 0.000 1.068 81 M CA 0.885 56.109 55.300 -0.127 0.000 1.118 81 M CB 0.088 32.614 32.600 -0.123 0.000 1.395 81 M HN 0.040 nan 8.290 nan 0.000 0.435 82 K N 0.759 120.981 120.400 -0.296 0.000 2.001 82 K HA -0.075 4.245 4.320 0.000 0.000 0.208 82 K C 1.944 178.448 176.600 -0.160 0.000 1.048 82 K CA 1.384 57.499 56.287 -0.285 0.000 0.932 82 K CB -0.566 31.829 32.500 -0.176 0.000 0.715 82 K HN 0.366 nan 8.250 nan 0.000 0.437 83 R N 0.883 121.324 120.500 -0.098 0.000 2.096 83 R HA -0.079 4.261 4.340 0.000 0.000 0.240 83 R C 2.546 178.818 176.300 -0.046 0.000 1.139 83 R CA 1.214 57.280 56.100 -0.056 0.000 0.952 83 R CB -0.534 29.754 30.300 -0.020 0.000 0.854 83 R HN 0.126 nan 8.270 nan 0.000 0.436 84 L N 0.281 121.478 121.223 -0.043 0.000 2.079 84 L HA -0.217 4.123 4.340 0.000 0.000 0.210 84 L C 2.167 179.006 176.870 -0.051 0.000 1.081 84 L CA 0.785 55.603 54.840 -0.036 0.000 0.752 84 L CB -0.237 41.803 42.059 -0.032 0.000 0.896 84 L HN 0.214 nan 8.230 nan 0.000 0.433 85 L N -0.828 120.341 121.223 -0.090 0.000 2.005 85 L HA -0.180 4.160 4.340 0.000 0.000 0.207 85 L C 2.458 179.293 176.870 -0.058 0.000 1.072 85 L CA 1.532 56.320 54.840 -0.087 0.000 0.744 85 L CB -0.818 41.152 42.059 -0.147 0.000 0.895 85 L HN -0.032 nan 8.230 nan 0.000 0.433 86 V N -0.065 119.813 119.914 -0.060 0.000 2.324 86 V HA -0.323 3.797 4.120 0.000 0.000 0.250 86 V C 2.644 178.725 176.094 -0.022 0.000 1.060 86 V CA 1.604 63.882 62.300 -0.037 0.000 1.042 86 V CB -1.277 30.523 31.823 -0.039 0.000 0.650 86 V HN 0.540 nan 8.190 nan 0.000 0.450 87 A N -0.611 122.195 122.820 -0.022 0.000 2.178 87 A HA 0.217 4.537 4.320 0.000 0.000 0.218 87 A C 1.954 179.534 177.584 -0.006 0.000 1.157 87 A CA 1.393 53.423 52.037 -0.011 0.000 0.689 87 A CB -0.674 18.320 19.000 -0.010 0.000 0.787 87 A HN 1.419 nan 8.150 nan 0.000 0.465 88 G N -1.822 106.972 108.800 -0.010 0.000 2.131 88 G HA2 -0.192 3.768 3.960 0.000 0.000 0.201 88 G HA3 -0.192 3.768 3.960 0.000 0.000 0.201 88 G C 0.351 175.252 174.900 0.003 0.000 1.000 88 G CA 0.177 45.277 45.100 -0.000 0.000 0.680 88 G HN 1.562 nan 8.290 nan 0.000 0.514 89 C N 0.463 119.760 119.300 -0.005 0.000 2.595 89 C HA 0.887 5.347 4.460 0.000 0.000 0.384 89 C C 1.769 176.765 174.990 0.011 0.000 1.289 89 C CA 0.178 59.198 59.018 0.003 0.000 2.372 89 C CB 0.767 28.505 27.740 -0.003 0.000 2.593 89 C HN 1.184 nan 8.230 nan 0.000 0.639 90 G N 1.635 110.451 108.800 0.027 0.000 2.514 90 G HA2 0.554 4.514 3.960 0.000 0.000 0.245 90 G HA3 0.554 4.514 3.960 0.000 0.000 0.245 90 G C -2.403 172.524 174.900 0.046 0.000 1.488 90 G CA -0.607 44.516 45.100 0.038 0.000 1.063 90 G HN 0.859 nan 8.290 nan 0.000 0.557 91 P HA 0.309 nan 4.420 nan 0.000 0.276 91 P C -0.484 176.896 177.300 0.132 0.000 1.230 91 P CA 0.064 63.217 63.100 0.088 0.000 0.776 91 P CB 1.360 33.105 31.700 0.075 0.000 0.888 92 V N 1.323 121.342 119.914 0.174 0.000 3.114 92 V HA 0.854 4.974 4.120 0.000 0.000 0.308 92 V C -0.952 175.287 176.094 0.241 0.000 1.168 92 V CA -1.123 61.283 62.300 0.177 0.000 1.015 92 V CB 1.957 33.831 31.823 0.085 0.000 1.050 92 V HN 0.538 nan 8.190 nan 0.000 0.433 93 F N 0.413 120.294 119.950 -0.115 0.000 2.613 93 F HA 0.910 5.437 4.527 0.000 0.000 0.314 93 F C -0.824 174.889 175.800 -0.146 0.000 1.075 93 F CA -0.937 56.933 58.000 -0.217 0.000 0.945 93 F CB 2.067 40.580 39.000 -0.813 0.000 1.310 93 F HN 0.902 nan 8.300 nan 0.000 0.467 94 Q N 2.558 122.210 119.800 -0.246 0.000 2.289 94 Q HA 0.545 4.885 4.340 0.000 0.000 0.270 94 Q C -2.298 173.633 176.000 -0.116 0.000 1.038 94 Q CA -0.728 54.886 55.803 -0.315 0.000 0.812 94 Q CB 2.412 31.052 28.738 -0.162 0.000 1.300 94 Q HN 1.016 nan 8.270 nan 0.000 0.427 95 L N 4.937 126.082 121.223 -0.129 0.000 2.360 95 L HA 0.467 4.807 4.340 0.000 0.000 0.265 95 L C -0.342 176.484 176.870 -0.072 0.000 1.066 95 L CA -0.671 54.156 54.840 -0.022 0.000 0.929 95 L CB 0.353 42.439 42.059 0.044 0.000 1.306 95 L HN 0.797 nan 8.230 nan 0.000 0.434 96 C N 0.837 120.082 119.300 -0.092 0.000 2.668 96 C HA 0.817 5.277 4.460 0.000 0.000 0.355 96 C C 0.039 174.909 174.990 -0.200 0.000 1.277 96 C CA -1.256 57.687 59.018 -0.124 0.000 1.787 96 C CB 1.858 29.529 27.740 -0.115 0.000 2.233 96 C HN 0.732 nan 8.230 nan 0.000 0.495 97 R N 0.975 121.335 120.500 -0.233 0.000 2.368 97 R HA 0.697 5.037 4.340 0.000 0.000 0.302 97 R C -0.523 175.416 176.300 -0.602 0.000 1.002 97 R CA 0.312 56.157 56.100 -0.426 0.000 0.929 97 R CB 1.057 31.151 30.300 -0.343 0.000 1.073 97 R HN 0.976 nan 8.270 nan 0.000 0.464 98 S N 3.152 118.267 115.700 -0.975 0.000 2.566 98 S HA 0.661 5.131 4.470 0.000 0.000 0.298 98 S C -1.440 172.572 174.600 -0.980 0.000 1.083 98 S CA -0.479 57.209 58.200 -0.853 0.000 0.978 98 S CB 0.855 63.540 63.200 -0.860 0.000 1.073 98 S HN 0.411 nan 8.310 nan 0.000 0.491 99 F N 1.376 121.293 119.950 -0.055 0.000 2.520 99 F HA 0.625 5.152 4.527 0.000 0.000 0.322 99 F C 0.370 176.423 175.800 0.421 0.000 1.103 99 F CA -0.785 57.309 58.000 0.158 0.000 0.926 99 F CB 1.550 40.545 39.000 -0.008 0.000 1.154 99 F HN 0.212 nan 8.300 nan 0.000 0.453 100 R N 1.746 122.698 120.500 0.753 0.000 2.531 100 R HA 0.262 4.602 4.340 0.000 0.000 0.293 100 R C -1.045 175.506 176.300 0.418 0.000 1.124 100 R CA -0.933 55.485 56.100 0.531 0.000 0.945 100 R CB 1.852 32.401 30.300 0.415 0.000 1.195 100 R HN 0.512 nan 8.270 nan 0.000 0.433 101 N N 1.498 120.155 118.700 -0.072 0.000 2.381 101 N HA 0.001 4.741 4.740 0.000 0.000 0.254 101 N C -0.192 175.261 175.510 -0.095 0.000 1.264 101 N CA 0.412 53.198 53.050 -0.440 0.000 0.942 101 N CB 0.563 38.525 38.487 -0.875 0.000 1.190 101 N HN 0.637 nan 8.380 nan 0.000 0.495 102 E N -0.687 119.468 120.200 -0.075 0.000 2.476 102 E HA -0.252 4.098 4.350 0.000 0.000 0.251 102 E C -1.033 175.575 176.600 0.014 0.000 1.130 102 E CA 0.663 57.055 56.400 -0.013 0.000 0.736 102 E CB -1.204 28.488 29.700 -0.013 0.000 1.298 102 E HN 0.546 nan 8.360 nan 0.000 0.400 103 E N 0.182 120.415 120.200 0.054 0.000 2.361 103 E HA 0.504 4.854 4.350 0.000 0.000 0.270 103 E C -0.731 175.929 176.600 0.099 0.000 0.911 103 E CA -0.222 56.205 56.400 0.045 0.000 0.818 103 E CB 1.642 31.406 29.700 0.107 0.000 1.332 103 E HN 0.140 nan 8.360 nan 0.000 0.402 104 M N 2.658 122.287 119.600 0.048 0.000 2.296 104 M HA 0.534 5.015 4.480 0.000 0.000 0.268 104 M C -1.627 174.698 176.300 0.043 0.000 1.048 104 M CA -0.191 55.160 55.300 0.085 0.000 0.966 104 M CB 1.524 34.173 32.600 0.082 0.000 1.912 104 M HN 0.672 nan 8.290 nan 0.000 0.484 105 G N 3.344 112.190 108.800 0.076 0.000 2.554 105 G HA2 0.298 4.258 3.960 0.000 0.000 0.306 105 G HA3 0.298 4.258 3.960 0.000 0.000 0.306 105 G C -0.158 174.722 174.900 -0.033 0.000 1.320 105 G CA -0.400 44.714 45.100 0.022 0.000 0.800 105 G HN 0.883 nan 8.290 nan 0.000 0.481 106 R N -1.393 118.990 120.500 -0.194 0.000 2.293 106 R HA 0.011 4.351 4.340 0.000 0.000 0.219 106 R C 0.386 176.387 176.300 -0.498 0.000 1.091 106 R CA 1.584 57.434 56.100 -0.417 0.000 1.004 106 R CB -0.244 29.662 30.300 -0.657 0.000 0.865 106 R HN 0.413 nan 8.270 nan 0.000 0.469 107 Y N -0.719 119.607 120.300 0.044 0.000 2.626 107 Y HA 0.364 4.914 4.550 0.000 0.000 0.248 107 Y C -0.446 175.263 175.900 -0.318 0.000 1.147 107 Y CA -0.939 57.095 58.100 -0.110 0.000 1.219 107 Y CB 0.380 38.754 38.460 -0.143 0.000 1.279 107 Y HN 0.079 nan 8.280 nan 0.000 0.541 108 H N -0.470 118.608 119.070 0.014 0.000 2.717 108 H HA 0.548 5.104 4.556 0.000 0.000 0.366 108 H C -0.965 174.359 175.328 -0.007 0.000 1.132 108 H CA -1.214 54.808 56.048 -0.043 0.000 1.180 108 H CB 1.692 31.434 29.762 -0.033 0.000 1.678 108 H HN -0.104 nan 8.280 nan 0.000 0.537 109 N N 1.821 120.588 118.700 0.113 0.000 2.287 109 N HA 0.243 4.983 4.740 0.000 0.000 0.289 109 N C -2.108 173.548 175.510 0.243 0.000 1.066 109 N CA -2.086 51.058 53.050 0.157 0.000 0.841 109 N CB 2.292 40.861 38.487 0.137 0.000 1.599 109 N HN 0.210 nan 8.380 nan 0.000 0.476 110 P HA -0.192 nan 4.420 nan 0.000 0.218 110 P C -0.772 176.775 177.300 0.413 0.000 1.146 110 P CA 1.481 64.838 63.100 0.429 0.000 0.820 110 P CB 0.089 32.084 31.700 0.492 0.000 0.778 111 E N -0.475 119.867 120.200 0.238 0.000 2.293 111 E HA 0.568 4.918 4.350 0.000 0.000 0.270 111 E C -0.747 175.921 176.600 0.114 0.000 0.879 111 E CA -1.084 55.292 56.400 -0.039 0.000 0.756 111 E CB 1.820 31.343 29.700 -0.296 0.000 1.208 111 E HN 0.036 nan 8.360 nan 0.000 0.428 112 F N -1.608 118.189 119.950 -0.255 0.000 2.741 112 F HA 0.579 5.106 4.527 0.000 0.000 0.313 112 F C -1.171 174.525 175.800 -0.173 0.000 1.153 112 F CA -1.173 56.737 58.000 -0.151 0.000 0.931 112 F CB 1.083 40.034 39.000 -0.082 0.000 1.335 112 F HN 0.260 nan 8.300 nan 0.000 0.460 113 T N 2.483 116.981 114.554 -0.094 0.000 2.845 113 T HA 0.584 4.934 4.350 0.000 0.000 0.288 113 T C -0.754 173.896 174.700 -0.082 0.000 0.980 113 T CA -0.172 61.832 62.100 -0.160 0.000 1.071 113 T CB 1.128 69.970 68.868 -0.043 0.000 0.941 113 T HN 0.717 nan 8.240 nan 0.000 0.487 114 M N 3.559 123.066 119.600 -0.154 0.000 2.465 114 M HA 0.557 5.037 4.480 0.000 0.000 0.316 114 M C -1.710 174.604 176.300 0.023 0.000 1.121 114 M CA -0.834 54.445 55.300 -0.036 0.000 0.934 114 M CB 1.679 34.208 32.600 -0.118 0.000 1.692 114 M HN 0.514 nan 8.290 nan 0.000 0.444 115 L N 4.071 125.355 121.223 0.103 0.000 2.295 115 L HA 0.558 4.898 4.340 0.000 0.000 0.281 115 L C -1.244 175.762 176.870 0.228 0.000 1.018 115 L CA -0.070 54.878 54.840 0.181 0.000 0.841 115 L CB 0.776 42.977 42.059 0.236 0.000 1.218 115 L HN 0.792 nan 8.230 nan 0.000 0.424 116 E N 4.964 125.272 120.200 0.179 0.000 2.224 116 E HA 0.402 4.752 4.350 0.000 0.000 0.265 116 E C -1.844 174.862 176.600 0.176 0.000 0.878 116 E CA -0.699 55.752 56.400 0.085 0.000 0.759 116 E CB 1.708 31.421 29.700 0.022 0.000 1.164 116 E HN 0.570 nan 8.360 nan 0.000 0.414 117 W N 3.270 124.393 121.300 -0.296 0.000 3.031 117 W HA 0.607 5.267 4.660 0.000 0.000 0.337 117 W C -1.971 174.264 176.519 -0.475 0.000 1.187 117 W CA -0.873 56.325 57.345 -0.245 0.000 1.166 117 W CB 0.782 30.077 29.460 -0.274 0.000 1.437 117 W HN 0.295 nan 8.180 nan 0.000 0.551 118 Y N 2.408 122.759 120.300 0.085 0.000 2.361 118 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 118 Y C 0.128 176.004 175.900 -0.040 0.000 0.965 118 Y CA -1.223 56.837 58.100 -0.066 0.000 1.091 118 Y CB 1.738 40.158 38.460 -0.068 0.000 1.182 118 Y HN 0.196 nan 8.280 nan 0.000 0.450 119 R N 4.188 124.649 120.500 -0.065 0.000 2.239 119 R HA 0.392 4.732 4.340 0.000 0.000 0.332 119 R C -3.023 173.181 176.300 -0.160 0.000 0.988 119 R CA -2.330 53.616 56.100 -0.257 0.000 0.859 119 R CB 1.257 31.076 30.300 -0.802 0.000 1.148 119 R HN 0.370 nan 8.270 nan 0.000 0.482 120 P HA 0.148 nan 4.420 nan 0.000 0.276 120 P C -0.752 176.481 177.300 -0.112 0.000 1.230 120 P CA 0.084 63.043 63.100 -0.234 0.000 0.776 120 P CB 0.541 32.006 31.700 -0.392 0.000 0.888 121 H N -0.598 118.597 119.070 0.210 0.000 2.999 121 H HA -0.171 4.385 4.556 0.000 0.000 0.262 121 H C -0.903 174.651 175.328 0.377 0.000 1.240 121 H CA 0.596 56.797 56.048 0.254 0.000 1.115 121 H CB -2.744 27.151 29.762 0.222 0.000 1.274 121 H HN 0.453 nan 8.280 nan 0.000 0.358 122 Y N 1.718 122.116 120.300 0.164 0.000 2.376 122 Y HA 0.324 4.874 4.550 0.000 0.000 0.340 122 Y C 0.605 176.614 175.900 0.182 0.000 0.965 122 Y CA -1.381 56.811 58.100 0.154 0.000 1.078 122 Y CB 1.125 39.654 38.460 0.116 0.000 1.193 122 Y HN 0.113 nan 8.280 nan 0.000 0.452 123 D N 2.170 122.777 120.400 0.345 0.000 2.348 123 D HA 0.097 4.737 4.640 0.000 0.000 0.249 123 D C 0.906 177.379 176.300 0.287 0.000 1.110 123 D CA -0.733 53.522 54.000 0.424 0.000 0.967 123 D CB 0.909 41.912 40.800 0.338 0.000 1.139 123 D HN 0.710 nan 8.370 nan 0.000 0.466 124 M N -1.010 118.706 119.600 0.194 0.000 2.793 124 M HA 0.041 4.521 4.480 0.000 0.000 0.215 124 M C -0.371 175.681 176.300 -0.412 0.000 1.087 124 M CA 0.756 56.055 55.300 -0.001 0.000 1.033 124 M CB -0.477 32.156 32.600 0.055 0.000 1.760 124 M HN 0.360 nan 8.290 nan 0.000 0.514 125 Y N -1.308 118.964 120.300 -0.047 0.000 2.589 125 Y HA 0.325 4.875 4.550 0.000 0.000 0.271 125 Y C 2.507 178.310 175.900 -0.160 0.000 1.107 125 Y CA -0.344 57.637 58.100 -0.198 0.000 1.273 125 Y CB 0.083 38.442 38.460 -0.169 0.000 1.266 125 Y HN 0.159 nan 8.280 nan 0.000 0.504 126 R N 0.471 121.019 120.500 0.080 0.000 2.066 126 R HA -0.123 4.217 4.340 0.000 0.000 0.232 126 R C 2.045 178.459 176.300 0.190 0.000 1.131 126 R CA 1.253 57.359 56.100 0.010 0.000 0.955 126 R CB -0.679 29.464 30.300 -0.262 0.000 0.851 126 R HN 0.303 nan 8.270 nan 0.000 0.432 127 L N 0.992 122.399 121.223 0.307 0.000 1.976 127 L HA -0.146 4.194 4.340 0.000 0.000 0.209 127 L C 2.488 179.375 176.870 0.028 0.000 1.071 127 L CA 1.749 56.751 54.840 0.270 0.000 0.746 127 L CB -0.582 41.583 42.059 0.176 0.000 0.890 127 L HN 0.138 nan 8.230 nan 0.000 0.432 128 M N -0.584 118.823 119.600 -0.323 0.000 2.192 128 M HA -0.315 4.165 4.480 0.000 0.000 0.256 128 M C 1.954 177.944 176.300 -0.517 0.000 1.076 128 M CA 2.244 57.052 55.300 -0.820 0.000 1.075 128 M CB -0.335 31.521 32.600 -1.239 0.000 1.368 128 M HN 0.522 nan 8.290 nan 0.000 0.406 129 N N 0.002 118.558 118.700 -0.241 0.000 2.135 129 N HA -0.167 4.573 4.740 0.000 0.000 0.186 129 N C 1.534 177.084 175.510 0.067 0.000 1.027 129 N CA 1.653 54.638 53.050 -0.109 0.000 0.849 129 N CB -0.074 38.385 38.487 -0.047 0.000 1.002 129 N HN 0.406 nan 8.380 nan 0.000 0.425 130 E N -0.487 119.831 120.200 0.198 0.000 2.077 130 E HA -0.143 4.207 4.350 0.000 0.000 0.193 130 E C 1.853 178.686 176.600 0.389 0.000 0.989 130 E CA 1.059 57.672 56.400 0.356 0.000 0.800 130 E CB 0.019 30.036 29.700 0.529 0.000 0.746 130 E HN 0.170 nan 8.360 nan 0.000 0.452 131 V N 1.265 121.422 119.914 0.406 0.000 2.282 131 V HA -0.316 3.804 4.120 0.000 0.000 0.249 131 V C 2.073 178.352 176.094 0.309 0.000 1.057 131 V CA 2.348 64.906 62.300 0.430 0.000 1.032 131 V CB -0.588 31.503 31.823 0.448 0.000 0.645 131 V HN 0.372 nan 8.190 nan 0.000 0.447 132 D N 0.521 121.132 120.400 0.352 0.000 2.123 132 D HA -0.232 4.408 4.640 0.000 0.000 0.196 132 D C 1.522 177.915 176.300 0.155 0.000 0.992 132 D CA 1.745 55.930 54.000 0.308 0.000 0.833 132 D CB -0.136 40.813 40.800 0.248 0.000 0.954 132 D HN 0.740 nan 8.370 nan 0.000 0.455 133 D N -0.478 120.018 120.400 0.160 0.000 2.323 133 D HA -0.056 4.584 4.640 0.000 0.000 0.209 133 D C 1.907 178.304 176.300 0.162 0.000 0.973 133 D CA 0.080 54.170 54.000 0.151 0.000 0.874 133 D CB -0.195 40.702 40.800 0.162 0.000 0.930 133 D HN 0.248 nan 8.370 nan 0.000 0.521 134 L N 0.430 121.673 121.223 0.034 0.000 2.056 134 L HA 0.011 4.351 4.340 0.000 0.000 0.207 134 L C 1.829 178.584 176.870 -0.191 0.000 1.078 134 L CA 1.452 56.059 54.840 -0.388 0.000 0.749 134 L CB -0.321 41.308 42.059 -0.717 0.000 0.901 134 L HN 0.070 nan 8.230 nan 0.000 0.433 135 L N -0.927 120.243 121.223 -0.089 0.000 2.131 135 L HA -0.216 4.124 4.340 0.000 0.000 0.210 135 L C 2.542 179.361 176.870 -0.085 0.000 1.092 135 L CA 1.253 56.037 54.840 -0.093 0.000 0.759 135 L CB -0.608 41.387 42.059 -0.106 0.000 0.903 135 L HN 0.442 nan 8.230 nan 0.000 0.435 136 Q N -0.730 119.045 119.800 -0.041 0.000 2.245 136 Q HA -0.200 4.140 4.340 0.000 0.000 0.201 136 Q C 2.130 178.120 176.000 -0.016 0.000 0.955 136 Q CA 0.928 56.713 55.803 -0.030 0.000 0.870 136 Q CB 0.084 28.820 28.738 -0.002 0.000 0.945 136 Q HN 0.525 nan 8.270 nan 0.000 0.461 137 Q N 0.056 119.856 119.800 -0.000 0.000 2.163 137 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 137 Q C 1.896 177.884 176.000 -0.020 0.000 0.954 137 Q CA 0.764 56.573 55.803 0.009 0.000 0.851 137 Q CB 0.492 29.271 28.738 0.069 0.000 0.928 137 Q HN 0.183 nan 8.270 nan 0.000 0.459 138 V N 0.617 120.499 119.914 -0.053 0.000 2.446 138 V HA -0.123 3.997 4.120 0.000 0.000 0.244 138 V C 1.919 177.994 176.094 -0.032 0.000 1.039 138 V CA 1.082 63.349 62.300 -0.055 0.000 1.045 138 V CB -0.075 31.691 31.823 -0.094 0.000 0.681 138 V HN 0.352 nan 8.190 nan 0.000 0.459 139 L N -0.632 120.569 121.223 -0.038 0.000 2.607 139 L HA 0.198 4.538 4.340 0.000 0.000 0.228 139 L C 0.444 177.307 176.870 -0.012 0.000 1.123 139 L CA 0.064 54.895 54.840 -0.014 0.000 0.890 139 L CB -0.225 41.817 42.059 -0.029 0.000 1.103 139 L HN 0.297 nan 8.230 nan 0.000 0.468 140 D N 1.005 121.393 120.400 -0.021 0.000 2.692 140 D HA -0.188 4.452 4.640 0.000 0.000 0.233 140 D C 0.105 176.395 176.300 -0.016 0.000 1.172 140 D CA 0.931 54.923 54.000 -0.013 0.000 0.636 140 D CB -0.932 39.867 40.800 -0.002 0.000 1.028 140 D HN 0.495 nan 8.370 nan 0.000 0.419 141 C N -2.533 116.738 119.300 -0.048 0.000 2.710 141 C HA 0.921 5.381 4.460 0.000 0.000 0.367 141 C C -1.886 173.065 174.990 -0.065 0.000 1.315 141 C CA -1.633 57.346 59.018 -0.066 0.000 1.764 141 C CB 1.412 29.048 27.740 -0.173 0.000 2.182 141 C HN 0.157 nan 8.230 nan 0.000 0.491 142 P HA 0.362 nan 4.420 nan 0.000 0.286 142 P C -0.340 176.938 177.300 -0.037 0.000 1.293 142 P CA 0.246 63.327 63.100 -0.032 0.000 0.770 142 P CB 0.304 31.997 31.700 -0.011 0.000 1.206 143 A N -0.282 122.537 122.820 -0.002 0.000 2.386 143 A HA 0.507 4.827 4.320 0.000 0.000 0.248 143 A C 0.458 178.069 177.584 0.046 0.000 1.082 143 A CA -0.118 51.935 52.037 0.027 0.000 0.789 143 A CB -0.567 18.455 19.000 0.036 0.000 1.025 143 A HN 0.642 nan 8.150 nan 0.000 0.490 144 A N 0.977 123.865 122.820 0.115 0.000 2.340 144 A HA 0.541 4.861 4.320 0.000 0.000 0.268 144 A C 0.319 178.033 177.584 0.216 0.000 1.100 144 A CA -0.191 51.945 52.037 0.166 0.000 0.803 144 A CB -0.017 19.149 19.000 0.278 0.000 1.043 144 A HN 0.933 nan 8.150 nan 0.000 0.488 145 E N 1.301 121.619 120.200 0.197 0.000 2.259 145 E HA 0.414 4.764 4.350 0.000 0.000 0.281 145 E C -0.333 176.446 176.600 0.298 0.000 1.037 145 E CA -0.292 56.227 56.400 0.200 0.000 0.854 145 E CB 1.023 30.821 29.700 0.164 0.000 1.051 145 E HN 0.316 nan 8.360 nan 0.000 0.409 146 S N 3.729 119.590 115.700 0.269 0.000 2.480 146 S HA 0.476 4.946 4.470 0.000 0.000 0.286 146 S C -1.013 173.839 174.600 0.421 0.000 1.180 146 S CA -0.733 57.669 58.200 0.337 0.000 1.075 146 S CB 0.327 63.603 63.200 0.127 0.000 0.996 146 S HN 0.489 nan 8.310 nan 0.000 0.487 147 L N 4.500 126.056 121.223 0.555 0.000 2.611 147 L HA 0.343 4.683 4.340 0.000 0.000 0.263 147 L C 0.097 177.075 176.870 0.180 0.000 0.969 147 L CA -0.057 55.010 54.840 0.379 0.000 0.894 147 L CB 1.744 43.959 42.059 0.260 0.000 1.229 147 L HN 0.827 nan 8.230 nan 0.000 0.416 148 S N 1.992 117.529 115.700 -0.272 0.000 2.559 148 S HA -0.085 4.385 4.470 0.000 0.000 0.282 148 S C 1.306 175.796 174.600 -0.183 0.000 1.336 148 S CA 0.264 58.011 58.200 -0.754 0.000 1.037 148 S CB 0.245 63.072 63.200 -0.623 0.000 0.853 148 S HN 0.584 nan 8.310 nan 0.000 0.523 149 Y N 1.558 121.684 120.300 -0.290 0.000 2.193 149 Y HA -0.224 4.326 4.550 0.000 0.000 0.285 149 Y C 2.707 178.570 175.900 -0.063 0.000 1.166 149 Y CA 2.400 60.326 58.100 -0.290 0.000 1.181 149 Y CB -0.351 37.791 38.460 -0.529 0.000 0.976 149 Y HN 0.927 nan 8.280 nan 0.000 0.520 150 Q N -0.017 119.821 119.800 0.062 0.000 1.942 150 Q HA -0.294 4.046 4.340 0.000 0.000 0.203 150 Q C 2.373 178.406 176.000 0.056 0.000 0.987 150 Q CA 2.287 58.119 55.803 0.048 0.000 0.844 150 Q CB -0.242 28.506 28.738 0.018 0.000 0.911 150 Q HN 0.761 nan 8.270 nan 0.000 0.423 151 Q N -0.467 119.355 119.800 0.038 0.000 2.135 151 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 151 Q C 1.942 177.999 176.000 0.094 0.000 0.981 151 Q CA 1.408 57.247 55.803 0.060 0.000 0.856 151 Q CB -0.472 28.301 28.738 0.058 0.000 0.902 151 Q HN 0.373 nan 8.270 nan 0.000 0.425 152 A N 0.672 123.547 122.820 0.092 0.000 1.940 152 A HA -0.154 4.166 4.320 0.000 0.000 0.219 152 A C 1.821 179.491 177.584 0.143 0.000 1.176 152 A CA 1.237 53.358 52.037 0.140 0.000 0.631 152 A CB -0.790 18.245 19.000 0.058 0.000 0.814 152 A HN 0.418 nan 8.150 nan 0.000 0.446 153 F N 0.101 120.009 119.950 -0.070 0.000 2.060 153 F HA -0.104 4.423 4.527 0.000 0.000 0.295 153 F C 2.134 177.940 175.800 0.009 0.000 1.120 153 F CA 1.816 59.772 58.000 -0.074 0.000 1.205 153 F CB -0.374 38.514 39.000 -0.188 0.000 0.986 153 F HN 0.108 nan 8.300 nan 0.000 0.470 154 L N -0.363 120.996 121.223 0.226 0.000 2.081 154 L HA -0.277 4.063 4.340 0.000 0.000 0.212 154 L C 2.537 179.435 176.870 0.047 0.000 1.080 154 L CA 1.657 56.570 54.840 0.121 0.000 0.754 154 L CB -0.692 41.408 42.059 0.069 0.000 0.893 154 L HN 0.091 nan 8.230 nan 0.000 0.433 155 R N -0.715 119.798 120.500 0.021 0.000 2.092 155 R HA -0.162 4.178 4.340 0.000 0.000 0.231 155 R C 1.707 177.812 176.300 -0.325 0.000 1.119 155 R CA 1.521 57.524 56.100 -0.162 0.000 0.970 155 R CB -0.024 30.142 30.300 -0.223 0.000 0.864 155 R HN 0.316 nan 8.270 nan 0.000 0.440 156 Y N -1.341 118.913 120.300 -0.076 0.000 2.467 156 Y HA 0.253 4.803 4.550 0.000 0.000 0.250 156 Y C 1.169 177.012 175.900 -0.096 0.000 1.155 156 Y CA 0.013 58.048 58.100 -0.107 0.000 1.249 156 Y CB 0.807 39.162 38.460 -0.176 0.000 1.146 156 Y HN -0.008 nan 8.280 nan 0.000 0.524 157 L N -1.415 119.845 121.223 0.062 0.000 3.227 157 L HA 0.186 4.526 4.340 0.000 0.000 0.287 157 L C -0.117 176.806 176.870 0.088 0.000 1.161 157 L CA 0.119 55.002 54.840 0.072 0.000 1.048 157 L CB 0.687 42.804 42.059 0.097 0.000 1.541 157 L HN -0.077 nan 8.230 nan 0.000 0.590 158 E N 1.775 122.024 120.200 0.082 0.000 2.257 158 E HA -0.157 4.193 4.350 0.000 0.000 0.217 158 E C -0.737 175.912 176.600 0.082 0.000 1.248 158 E CA 0.235 56.671 56.400 0.060 0.000 0.691 158 E CB -0.782 28.934 29.700 0.027 0.000 1.185 158 E HN 0.158 nan 8.360 nan 0.000 0.377 159 I N 0.651 121.297 120.570 0.127 0.000 2.842 159 I HA 0.165 4.335 4.170 0.000 0.000 0.297 159 I C -0.568 175.581 176.117 0.053 0.000 1.380 159 I CA -0.660 60.696 61.300 0.093 0.000 1.018 159 I CB 2.089 40.166 38.000 0.129 0.000 1.311 159 I HN 0.001 nan 8.210 nan 0.000 0.439 160 D N 7.577 127.961 120.400 -0.026 0.000 2.396 160 D HA 0.323 4.963 4.640 0.000 0.000 0.225 160 D C -1.486 174.702 176.300 -0.186 0.000 1.121 160 D CA -2.097 51.859 54.000 -0.074 0.000 0.853 160 D CB 1.717 42.489 40.800 -0.048 0.000 1.043 160 D HN 0.179 nan 8.370 nan 0.000 0.500 161 P HA -0.158 nan 4.420 nan 0.000 0.220 161 P C 1.038 178.207 177.300 -0.219 0.000 1.144 161 P CA 0.551 63.349 63.100 -0.504 0.000 0.800 161 P CB 0.468 31.748 31.700 -0.700 0.000 0.772 162 L N -1.442 119.696 121.223 -0.141 0.000 2.591 162 L HA 0.134 4.474 4.340 0.000 0.000 0.228 162 L C 2.160 178.977 176.870 -0.088 0.000 1.133 162 L CA 1.100 55.879 54.840 -0.103 0.000 0.880 162 L CB -0.761 41.245 42.059 -0.089 0.000 1.033 162 L HN -0.076 nan 8.230 nan 0.000 0.450 163 S N -1.141 114.507 115.700 -0.087 0.000 3.142 163 S HA 0.403 4.873 4.470 0.000 0.000 0.223 163 S C 0.990 175.558 174.600 -0.054 0.000 0.939 163 S CA 0.119 58.281 58.200 -0.062 0.000 0.826 163 S CB -0.214 62.956 63.200 -0.050 0.000 0.823 163 S HN 0.239 nan 8.310 nan 0.000 0.612 164 A N 2.817 125.603 122.820 -0.055 0.000 2.615 164 A HA 0.198 4.518 4.320 0.000 0.000 0.230 164 A C -0.006 177.558 177.584 -0.034 0.000 1.062 164 A CA 0.489 52.503 52.037 -0.038 0.000 0.758 164 A CB -0.187 18.793 19.000 -0.034 0.000 0.995 164 A HN 0.384 nan 8.150 nan 0.000 0.511 165 D N 0.114 120.504 120.400 -0.017 0.000 2.624 165 D HA 0.297 4.937 4.640 0.000 0.000 0.257 165 D C 1.075 177.376 176.300 0.001 0.000 1.167 165 D CA -0.662 53.332 54.000 -0.010 0.000 1.086 165 D CB 0.426 41.221 40.800 -0.007 0.000 1.210 165 D HN 0.490 nan 8.370 nan 0.000 0.631 166 K N -0.020 120.383 120.400 0.006 0.000 1.987 166 K HA -0.206 4.114 4.320 0.000 0.000 0.232 166 K C 1.886 178.496 176.600 0.017 0.000 1.003 166 K CA 2.598 58.893 56.287 0.013 0.000 1.066 166 K CB -0.870 31.637 32.500 0.012 0.000 0.718 166 K HN 0.317 nan 8.250 nan 0.000 0.477 167 T N 1.227 115.789 114.554 0.014 0.000 2.737 167 T HA -0.205 4.145 4.350 0.000 0.000 0.269 167 T C 1.775 176.485 174.700 0.018 0.000 1.040 167 T CA 1.351 63.460 62.100 0.015 0.000 1.142 167 T CB -0.237 68.638 68.868 0.011 0.000 0.861 167 T HN 0.273 nan 8.240 nan 0.000 0.456 168 Q N -0.023 119.785 119.800 0.014 0.000 2.096 168 Q HA -0.152 4.188 4.340 0.000 0.000 0.208 168 Q C 2.277 178.293 176.000 0.027 0.000 0.993 168 Q CA 1.434 57.246 55.803 0.015 0.000 0.862 168 Q CB -0.358 28.383 28.738 0.005 0.000 0.915 168 Q HN 0.383 nan 8.270 nan 0.000 0.416 169 L N 0.209 121.450 121.223 0.031 0.000 2.049 169 L HA -0.082 4.258 4.340 0.000 0.000 0.203 169 L C 2.312 179.217 176.870 0.058 0.000 1.074 169 L CA 1.464 56.337 54.840 0.054 0.000 0.749 169 L CB -0.809 41.284 42.059 0.056 0.000 0.907 169 L HN 0.109 nan 8.230 nan 0.000 0.439 170 R N -0.347 120.179 120.500 0.043 0.000 2.332 170 R HA -0.230 4.110 4.340 0.000 0.000 0.239 170 R C 1.972 178.292 176.300 0.032 0.000 1.160 170 R CA 1.117 57.239 56.100 0.036 0.000 1.020 170 R CB -0.228 30.087 30.300 0.025 0.000 0.859 170 R HN 0.535 nan 8.270 nan 0.000 0.478 171 E N 0.247 120.468 120.200 0.034 0.000 2.076 171 E HA -0.092 4.258 4.350 0.000 0.000 0.190 171 E C 1.768 178.390 176.600 0.037 0.000 0.979 171 E CA 0.685 57.103 56.400 0.029 0.000 0.807 171 E CB 0.321 30.037 29.700 0.026 0.000 0.761 171 E HN 0.079 nan 8.360 nan 0.000 0.454 172 V N 1.133 121.080 119.914 0.054 0.000 2.626 172 V HA -0.184 3.936 4.120 0.000 0.000 0.252 172 V C 2.248 178.378 176.094 0.060 0.000 1.067 172 V CA 1.552 63.892 62.300 0.067 0.000 1.081 172 V CB -0.451 31.438 31.823 0.110 0.000 0.686 172 V HN 0.334 nan 8.190 nan 0.000 0.468 173 A N 0.295 123.148 122.820 0.056 0.000 1.874 173 A HA 0.065 4.385 4.320 0.000 0.000 0.214 173 A C 2.461 180.055 177.584 0.018 0.000 1.189 173 A CA 1.516 53.577 52.037 0.040 0.000 0.615 173 A CB -0.820 18.204 19.000 0.039 0.000 0.830 173 A HN 0.519 nan 8.150 nan 0.000 0.443 174 A N 0.945 123.775 122.820 0.017 0.000 1.986 174 A HA -0.253 4.067 4.320 0.000 0.000 0.220 174 A C 2.087 179.675 177.584 0.007 0.000 1.171 174 A CA 2.376 54.418 52.037 0.008 0.000 0.640 174 A CB -0.540 18.466 19.000 0.010 0.000 0.811 174 A HN 0.746 nan 8.150 nan 0.000 0.451 175 K N -0.392 120.016 120.400 0.014 0.000 2.076 175 K HA 0.113 4.433 4.320 0.000 0.000 0.204 175 K C 1.353 177.959 176.600 0.009 0.000 1.051 175 K CA 1.192 57.486 56.287 0.012 0.000 0.949 175 K CB -0.441 32.069 32.500 0.017 0.000 0.726 175 K HN 0.356 nan 8.250 nan 0.000 0.443 176 L N 1.848 123.079 121.223 0.013 0.000 2.711 176 L HA 0.001 4.341 4.340 0.000 0.000 0.242 176 L C -0.179 176.686 176.870 -0.009 0.000 1.153 176 L CA 0.195 55.041 54.840 0.010 0.000 0.898 176 L CB -0.852 41.220 42.059 0.022 0.000 1.044 176 L HN 0.454 nan 8.230 nan 0.000 0.437 177 D N 0.860 121.253 120.400 -0.012 0.000 2.812 177 D HA -0.218 4.422 4.640 0.000 0.000 0.237 177 D C 0.177 176.446 176.300 -0.051 0.000 1.162 177 D CA 0.692 54.677 54.000 -0.025 0.000 0.740 177 D CB -0.863 39.924 40.800 -0.022 0.000 1.000 177 D HN 0.310 nan 8.370 nan 0.000 0.416 178 L N 0.332 121.525 121.223 -0.049 0.000 3.259 178 L HA 0.133 4.474 4.340 0.000 0.000 0.292 178 L C 2.013 178.851 176.870 -0.052 0.000 1.219 178 L CA -0.148 54.644 54.840 -0.080 0.000 1.035 178 L CB 0.261 42.267 42.059 -0.088 0.000 1.424 178 L HN -0.038 nan 8.230 nan 0.000 0.603 179 S N 1.430 117.111 115.700 -0.031 0.000 2.440 179 S HA -0.161 4.309 4.470 0.000 0.000 0.240 179 S C 1.806 176.392 174.600 -0.023 0.000 1.014 179 S CA 1.740 59.929 58.200 -0.019 0.000 0.980 179 S CB -0.362 62.831 63.200 -0.012 0.000 0.775 179 S HN 0.659 nan 8.310 nan 0.000 0.499 180 N N 1.107 119.786 118.700 -0.035 0.000 2.459 180 N HA -0.035 4.705 4.740 0.000 0.000 0.181 180 N C 1.439 176.928 175.510 -0.034 0.000 1.046 180 N CA 0.974 54.004 53.050 -0.033 0.000 0.904 180 N CB -0.108 38.354 38.487 -0.041 0.000 0.964 180 N HN 0.432 nan 8.380 nan 0.000 0.444 181 V N -0.818 119.070 119.914 -0.043 0.000 3.484 181 V HA 0.416 4.536 4.120 0.000 0.000 0.252 181 V C 2.029 178.115 176.094 -0.014 0.000 1.282 181 V CA 0.787 63.065 62.300 -0.037 0.000 1.104 181 V CB 0.097 31.878 31.823 -0.070 0.000 0.868 181 V HN 0.320 nan 8.190 nan 0.000 0.457 182 A N -0.314 122.499 122.820 -0.012 0.000 1.878 182 A HA -0.024 4.296 4.320 0.000 0.000 0.213 182 A C 1.713 179.304 177.584 0.011 0.000 1.192 182 A CA 1.443 53.486 52.037 0.009 0.000 0.619 182 A CB -0.578 18.431 19.000 0.015 0.000 0.837 182 A HN 0.515 nan 8.150 nan 0.000 0.446 183 D N 0.047 120.449 120.400 0.004 0.000 2.265 183 D HA -0.113 4.527 4.640 0.000 0.000 0.208 183 D C 1.859 178.164 176.300 0.007 0.000 0.977 183 D CA 1.917 55.921 54.000 0.006 0.000 0.871 183 D CB -0.227 40.574 40.800 0.001 0.000 0.925 183 D HN 0.643 nan 8.370 nan 0.000 0.485 184 T N -3.091 111.467 114.554 0.007 0.000 3.001 184 T HA 0.109 4.459 4.350 0.000 0.000 0.251 184 T C 0.735 175.445 174.700 0.016 0.000 1.040 184 T CA -0.420 61.685 62.100 0.009 0.000 0.985 184 T CB 0.592 69.464 68.868 0.006 0.000 1.011 184 T HN -0.167 nan 8.240 nan 0.000 0.509 185 E N 1.350 121.562 120.200 0.019 0.000 2.331 185 E HA 0.337 4.687 4.350 0.000 0.000 0.272 185 E C 0.624 177.242 176.600 0.029 0.000 1.036 185 E CA -0.076 56.342 56.400 0.029 0.000 0.864 185 E CB 1.312 31.034 29.700 0.037 0.000 1.035 185 E HN 0.183 nan 8.360 nan 0.000 0.408 186 E N 2.372 122.591 120.200 0.032 0.000 2.541 186 E HA 0.091 4.441 4.350 0.000 0.000 0.219 186 E C -0.875 175.744 176.600 0.031 0.000 0.922 186 E CA -0.006 56.410 56.400 0.027 0.000 1.095 186 E CB 0.277 29.990 29.700 0.022 0.000 1.112 186 E HN 0.569 nan 8.360 nan 0.000 0.516 187 D N -0.024 120.400 120.400 0.040 0.000 2.348 187 D HA 0.073 4.713 4.640 0.000 0.000 0.253 187 D C 1.261 177.591 176.300 0.049 0.000 1.161 187 D CA -0.028 53.999 54.000 0.045 0.000 0.876 187 D CB 0.869 41.706 40.800 0.061 0.000 1.160 187 D HN 0.026 nan 8.370 nan 0.000 0.459 188 R N 3.096 123.619 120.500 0.039 0.000 2.062 188 R HA -0.160 4.180 4.340 0.000 0.000 0.231 188 R C 1.237 177.569 176.300 0.054 0.000 1.136 188 R CA 1.450 57.572 56.100 0.038 0.000 0.948 188 R CB -0.197 30.114 30.300 0.019 0.000 0.845 188 R HN 0.505 nan 8.270 nan 0.000 0.430 189 D N -0.434 119.998 120.400 0.053 0.000 2.190 189 D HA -0.139 4.501 4.640 0.000 0.000 0.200 189 D C 1.493 177.859 176.300 0.111 0.000 0.992 189 D CA 1.740 55.782 54.000 0.070 0.000 0.854 189 D CB -0.123 40.715 40.800 0.063 0.000 0.936 189 D HN 0.337 nan 8.370 nan 0.000 0.462 190 T N 0.011 114.630 114.554 0.110 0.000 2.777 190 T HA -0.050 4.300 4.350 0.000 0.000 0.266 190 T C 2.190 176.968 174.700 0.131 0.000 1.040 190 T CA 0.463 62.636 62.100 0.121 0.000 1.141 190 T CB -0.181 68.751 68.868 0.107 0.000 0.868 190 T HN 0.152 nan 8.240 nan 0.000 0.444 191 L N 0.310 121.601 121.223 0.112 0.000 2.046 191 L HA -0.074 4.266 4.340 0.000 0.000 0.208 191 L C 2.402 179.380 176.870 0.180 0.000 1.077 191 L CA 0.777 55.689 54.840 0.121 0.000 0.747 191 L CB -0.486 41.625 42.059 0.086 0.000 0.896 191 L HN 0.203 nan 8.230 nan 0.000 0.432 192 L N -0.556 120.771 121.223 0.174 0.000 2.191 192 L HA -0.216 4.124 4.340 0.000 0.000 0.212 192 L C 2.480 179.603 176.870 0.422 0.000 1.103 192 L CA 1.716 56.703 54.840 0.245 0.000 0.769 192 L CB -0.531 41.607 42.059 0.131 0.000 0.908 192 L HN 0.302 nan 8.230 nan 0.000 0.438 193 Q N -1.935 118.067 119.800 0.336 0.000 2.134 193 Q HA -0.114 4.226 4.340 0.000 0.000 0.195 193 Q C 2.090 178.317 176.000 0.378 0.000 0.958 193 Q CA 0.776 56.815 55.803 0.393 0.000 0.840 193 Q CB -0.245 28.664 28.738 0.286 0.000 0.918 193 Q HN 0.329 nan 8.270 nan 0.000 0.467 194 L N 1.050 122.447 121.223 0.291 0.000 2.137 194 L HA -0.204 4.136 4.340 0.000 0.000 0.213 194 L C 1.791 178.854 176.870 0.322 0.000 1.085 194 L CA 1.630 56.639 54.840 0.281 0.000 0.760 194 L CB -0.275 41.877 42.059 0.155 0.000 0.893 194 L HN 0.193 nan 8.230 nan 0.000 0.434 195 L N -2.505 118.909 121.223 0.318 0.000 2.095 195 L HA -0.142 4.198 4.340 0.000 0.000 0.204 195 L C 2.328 179.272 176.870 0.124 0.000 1.080 195 L CA 0.907 55.909 54.840 0.270 0.000 0.759 195 L CB -0.574 41.746 42.059 0.436 0.000 0.914 195 L HN 0.273 nan 8.230 nan 0.000 0.439 196 F N 0.873 120.853 119.950 0.049 0.000 2.186 196 F HA -0.197 4.330 4.527 0.000 0.000 0.299 196 F C 2.399 178.099 175.800 -0.166 0.000 1.090 196 F CA 1.793 59.681 58.000 -0.185 0.000 1.307 196 F CB -0.385 38.663 39.000 0.080 0.000 1.019 196 F HN -0.075 nan 8.300 nan 0.000 0.489 197 T N -0.262 114.248 114.554 -0.073 0.000 2.857 197 T HA -0.118 4.232 4.350 0.000 0.000 0.266 197 T C 1.279 175.632 174.700 -0.578 0.000 1.048 197 T CA 1.501 63.393 62.100 -0.347 0.000 1.139 197 T CB -0.386 68.358 68.868 -0.208 0.000 0.874 197 T HN 0.197 nan 8.240 nan 0.000 0.455 198 F N -0.061 119.803 119.950 -0.143 0.000 2.678 198 F HA 0.463 4.990 4.527 0.000 0.000 0.305 198 F C 2.020 177.724 175.800 -0.160 0.000 1.090 198 F CA -0.526 57.397 58.000 -0.128 0.000 1.272 198 F CB 0.328 39.292 39.000 -0.059 0.000 1.060 198 F HN 0.175 nan 8.300 nan 0.000 0.576 199 G N -0.852 107.886 108.800 -0.103 0.000 2.728 199 G HA2 0.203 4.163 3.960 0.000 0.000 0.203 199 G HA3 0.203 4.163 3.960 0.000 0.000 0.203 199 G C 1.108 175.812 174.900 -0.326 0.000 1.073 199 G CA 0.545 45.551 45.100 -0.157 0.000 0.778 199 G HN 0.109 nan 8.290 nan 0.000 0.553 200 V N 0.077 119.656 119.914 -0.559 0.000 2.939 200 V HA 0.114 4.234 4.120 0.000 0.000 0.228 200 V C 2.182 177.759 176.094 -0.862 0.000 1.162 200 V CA 0.940 62.769 62.300 -0.786 0.000 1.222 200 V CB -0.548 30.718 31.823 -0.928 0.000 1.053 200 V HN 0.209 nan 8.190 nan 0.000 0.504 201 E N 0.841 120.423 120.200 -1.029 0.000 2.172 201 E HA -0.266 4.084 4.350 0.000 0.000 0.213 201 E C -0.756 175.520 176.600 -0.540 0.000 1.051 201 E CA 2.415 58.296 56.400 -0.865 0.000 0.860 201 E CB -1.133 28.100 29.700 -0.779 0.000 0.755 201 E HN 0.504 nan 8.360 nan 0.000 0.462 202 P HA -0.046 nan 4.420 nan 0.000 0.239 202 P C -0.267 176.889 177.300 -0.239 0.000 1.184 202 P CA 1.125 64.058 63.100 -0.279 0.000 0.760 202 P CB 0.036 31.613 31.700 -0.207 0.000 0.884 203 N N -1.372 117.122 118.700 -0.343 0.000 2.430 203 N HA 0.125 4.865 4.740 0.000 0.000 0.235 203 N C 0.738 176.076 175.510 -0.286 0.000 1.108 203 N CA -0.289 52.604 53.050 -0.262 0.000 0.834 203 N CB 0.185 38.524 38.487 -0.246 0.000 1.430 203 N HN 0.098 nan 8.380 nan 0.000 0.463 204 I N -0.236 120.041 120.570 -0.489 0.000 3.004 204 I HA 0.350 4.520 4.170 0.000 0.000 0.287 204 I C 1.020 177.060 176.117 -0.128 0.000 1.144 204 I CA -0.161 60.939 61.300 -0.333 0.000 1.353 204 I CB -0.005 37.732 38.000 -0.438 0.000 1.417 204 I HN 0.135 nan 8.210 nan 0.000 0.602 205 G N 3.192 111.988 108.800 -0.005 0.000 2.393 205 G HA2 -0.283 3.677 3.960 0.000 0.000 0.299 205 G HA3 -0.283 3.677 3.960 0.000 0.000 0.299 205 G C 0.562 175.523 174.900 0.101 0.000 0.990 205 G CA 0.706 45.865 45.100 0.099 0.000 1.118 205 G HN 0.895 nan 8.290 nan 0.000 0.513 206 K N -0.958 119.480 120.400 0.062 0.000 2.262 206 K HA 0.068 4.388 4.320 0.000 0.000 0.200 206 K C 1.982 178.628 176.600 0.078 0.000 1.049 206 K CA 1.043 57.346 56.287 0.027 0.000 0.979 206 K CB 0.333 32.839 32.500 0.011 0.000 0.773 206 K HN 0.536 nan 8.250 nan 0.000 0.474 207 E N 0.473 120.752 120.200 0.132 0.000 2.490 207 E HA 0.027 4.377 4.350 0.000 0.000 0.209 207 E C -0.391 176.342 176.600 0.221 0.000 0.971 207 E CA 0.200 56.690 56.400 0.151 0.000 0.988 207 E CB 0.762 30.517 29.700 0.092 0.000 1.029 207 E HN 0.173 nan 8.360 nan 0.000 0.496 208 K N -0.287 120.251 120.400 0.231 0.000 2.615 208 K HA 0.408 4.728 4.320 0.000 0.000 0.291 208 K C -3.272 173.333 176.600 0.008 0.000 1.017 208 K CA -2.035 54.279 56.287 0.046 0.000 0.882 208 K CB 1.037 33.536 32.500 -0.001 0.000 1.522 208 K HN -0.324 nan 8.250 nan 0.000 0.412 209 P HA 0.044 nan 4.420 nan 0.000 0.265 209 P C -0.995 176.280 177.300 -0.042 0.000 1.193 209 P CA 0.114 63.093 63.100 -0.201 0.000 0.765 209 P CB 0.499 31.997 31.700 -0.336 0.000 0.823 210 T N 4.236 118.795 114.554 0.008 0.000 2.833 210 T HA 0.424 4.774 4.350 0.000 0.000 0.297 210 T C -0.357 174.450 174.700 0.179 0.000 1.015 210 T CA -0.206 61.967 62.100 0.122 0.000 0.963 210 T CB -0.173 68.776 68.868 0.135 0.000 0.955 210 T HN 0.047 nan 8.240 nan 0.000 0.449 211 F N 2.219 122.328 119.950 0.266 0.000 2.389 211 F HA 0.536 5.063 4.527 0.000 0.000 0.337 211 F C 0.404 176.480 175.800 0.461 0.000 1.112 211 F CA -0.509 57.692 58.000 0.336 0.000 1.192 211 F CB 1.051 40.155 39.000 0.172 0.000 1.185 211 F HN 0.148 nan 8.300 nan 0.000 0.552 212 V N 4.271 124.673 119.914 0.814 0.000 2.488 212 V HA 0.303 4.423 4.120 0.000 0.000 0.293 212 V C -0.961 175.640 176.094 0.844 0.000 1.027 212 V CA -0.795 61.920 62.300 0.693 0.000 0.862 212 V CB 0.896 33.095 31.823 0.627 0.000 1.008 212 V HN 0.619 nan 8.190 nan 0.000 0.428 213 Y N 0.905 121.479 120.300 0.457 0.000 2.675 213 Y HA 0.735 5.285 4.550 0.000 0.000 0.328 213 Y C 0.453 176.591 175.900 0.397 0.000 1.092 213 Y CA -2.251 56.105 58.100 0.427 0.000 1.190 213 Y CB 0.347 38.889 38.460 0.137 0.000 1.350 213 Y HN 0.696 nan 8.280 nan 0.000 0.525 214 H N -0.756 118.564 119.070 0.416 0.000 2.672 214 H HA -0.172 4.384 4.556 0.000 0.000 0.325 214 H C -1.163 174.222 175.328 0.095 0.000 1.158 214 H CA 0.111 56.278 56.048 0.200 0.000 1.134 214 H CB -1.290 28.506 29.762 0.056 0.000 1.553 214 H HN 0.421 nan 8.280 nan 0.000 0.419 215 F N 0.609 120.554 119.950 -0.008 0.000 2.480 215 F HA 0.156 4.683 4.527 0.000 0.000 0.319 215 F C -1.338 174.242 175.800 -0.367 0.000 1.230 215 F CA -1.956 55.812 58.000 -0.387 0.000 1.285 215 F CB -0.041 38.761 39.000 -0.330 0.000 1.208 215 F HN 0.018 nan 8.300 nan 0.000 0.579 216 P HA 0.021 nan 4.420 nan 0.000 0.265 216 P C -0.227 177.012 177.300 -0.101 0.000 1.193 216 P CA 0.466 63.426 63.100 -0.233 0.000 0.765 216 P CB 0.605 32.145 31.700 -0.266 0.000 0.823 217 A N 3.154 125.931 122.820 -0.070 0.000 2.084 217 A HA -0.206 4.114 4.320 0.000 0.000 0.221 217 A C 2.252 179.803 177.584 -0.055 0.000 1.161 217 A CA 2.141 54.150 52.037 -0.048 0.000 0.653 217 A CB -1.268 17.713 19.000 -0.032 0.000 0.802 217 A HN 0.517 nan 8.150 nan 0.000 0.457 218 S N -1.139 114.529 115.700 -0.054 0.000 2.561 218 S HA -0.034 4.436 4.470 0.000 0.000 0.225 218 S C 1.425 176.006 174.600 -0.031 0.000 0.977 218 S CA 0.851 59.028 58.200 -0.038 0.000 0.926 218 S CB -0.226 62.959 63.200 -0.026 0.000 0.769 218 S HN 0.726 nan 8.310 nan 0.000 0.533 219 Q N -0.288 119.486 119.800 -0.043 0.000 2.155 219 Q HA 0.404 4.744 4.340 0.000 0.000 0.220 219 Q C 1.665 177.606 176.000 -0.099 0.000 0.819 219 Q CA 0.192 55.977 55.803 -0.030 0.000 1.032 219 Q CB 0.477 29.225 28.738 0.018 0.000 1.151 219 Q HN 0.498 nan 8.270 nan 0.000 0.487 220 A N 0.856 123.602 122.820 -0.124 0.000 2.032 220 A HA -0.232 4.088 4.320 0.000 0.000 0.221 220 A C 1.489 178.846 177.584 -0.378 0.000 1.165 220 A CA 1.490 53.396 52.037 -0.219 0.000 0.645 220 A CB -0.269 18.629 19.000 -0.170 0.000 0.807 220 A HN 0.409 nan 8.150 nan 0.000 0.453 221 S N -2.924 112.627 115.700 -0.248 0.000 4.155 221 S HA -0.269 4.201 4.470 0.000 0.000 0.576 221 S C 0.201 174.642 174.600 -0.264 0.000 1.870 221 S CA 1.732 59.799 58.200 -0.221 0.000 4.248 221 S CB -1.487 61.552 63.200 -0.268 0.000 0.215 221 S HN 0.896 nan 8.310 nan 0.000 0.460 222 L N 1.551 122.489 121.223 -0.475 0.000 3.288 222 L HA 0.737 5.077 4.340 0.000 0.000 0.293 222 L C 0.268 176.877 176.870 -0.435 0.000 1.294 222 L CA 0.774 55.461 54.840 -0.256 0.000 1.006 222 L CB 0.416 42.568 42.059 0.155 0.000 1.407 222 L HN 0.652 nan 8.230 nan 0.000 0.592 223 A N -0.742 121.623 122.820 -0.758 0.000 2.306 223 A HA 0.701 5.021 4.320 0.000 0.000 0.330 223 A C 0.085 177.578 177.584 -0.152 0.000 1.146 223 A CA -0.427 51.322 52.037 -0.481 0.000 0.827 223 A CB 0.802 19.396 19.000 -0.677 0.000 1.178 223 A HN 0.290 nan 8.150 nan 0.000 0.490 224 Q N 0.134 119.954 119.800 0.033 0.000 2.535 224 Q HA 0.229 4.569 4.340 0.000 0.000 0.228 224 Q C -0.410 175.601 176.000 0.018 0.000 1.062 224 Q CA -0.122 55.712 55.803 0.051 0.000 0.967 224 Q CB 0.476 29.296 28.738 0.137 0.000 1.273 224 Q HN 0.573 nan 8.270 nan 0.000 0.554 225 I N 0.505 121.083 120.570 0.014 0.000 2.488 225 I HA 0.104 4.274 4.170 0.000 0.000 0.299 225 I C 0.415 176.559 176.117 0.046 0.000 0.984 225 I CA -0.121 61.193 61.300 0.024 0.000 1.250 225 I CB 1.484 39.492 38.000 0.014 0.000 1.389 225 I HN 0.479 nan 8.210 nan 0.000 0.488 226 S N 2.421 118.162 115.700 0.069 0.000 2.505 226 S HA 0.088 4.558 4.470 0.000 0.000 0.276 226 S C 1.509 176.153 174.600 0.074 0.000 1.274 226 S CA -0.095 58.154 58.200 0.081 0.000 1.053 226 S CB 0.383 63.621 63.200 0.064 0.000 0.919 226 S HN 0.806 nan 8.310 nan 0.000 0.490 227 T N 2.871 117.462 114.554 0.061 0.000 2.788 227 T HA -0.143 4.207 4.350 0.000 0.000 0.268 227 T C 1.176 175.929 174.700 0.088 0.000 1.044 227 T CA 1.481 63.614 62.100 0.055 0.000 1.139 227 T CB -0.470 68.419 68.868 0.036 0.000 0.867 227 T HN 0.769 nan 8.240 nan 0.000 0.454 228 E N 1.421 121.669 120.200 0.080 0.000 1.994 228 E HA -0.027 4.323 4.350 0.000 0.000 0.197 228 E C 0.674 177.329 176.600 0.092 0.000 0.982 228 E CA 0.815 57.259 56.400 0.073 0.000 0.855 228 E CB -0.158 29.567 29.700 0.042 0.000 0.806 228 E HN 0.399 nan 8.360 nan 0.000 0.495 229 D N 0.579 120.967 120.400 -0.020 0.000 2.339 229 D HA -0.015 4.625 4.640 0.000 0.000 0.241 229 D C 0.140 176.373 176.300 -0.112 0.000 1.183 229 D CA -0.146 53.765 54.000 -0.148 0.000 0.859 229 D CB 0.428 41.109 40.800 -0.199 0.000 1.067 229 D HN 0.347 nan 8.370 nan 0.000 0.484 230 H N 2.965 122.008 119.070 -0.046 0.000 2.556 230 H HA 0.142 4.698 4.556 0.000 0.000 0.273 230 H C 0.721 176.023 175.328 -0.044 0.000 1.030 230 H CA -0.013 56.012 56.048 -0.039 0.000 1.156 230 H CB -0.002 29.742 29.762 -0.030 0.000 1.326 230 H HN 0.364 nan 8.280 nan 0.000 0.609 231 R N 0.904 121.309 120.500 -0.159 0.000 2.334 231 R HA 0.177 4.517 4.340 0.000 0.000 0.216 231 R C 0.436 176.680 176.300 -0.093 0.000 0.905 231 R CA 0.217 56.243 56.100 -0.123 0.000 1.064 231 R CB 0.973 31.175 30.300 -0.164 0.000 1.046 231 R HN 0.200 nan 8.270 nan 0.000 0.508 232 V N -3.126 116.739 119.914 -0.081 0.000 3.001 232 V HA 0.886 5.006 4.120 0.000 0.000 0.314 232 V C -0.571 175.539 176.094 0.027 0.000 1.099 232 V CA -1.378 60.896 62.300 -0.044 0.000 0.989 232 V CB 1.860 33.633 31.823 -0.084 0.000 1.040 232 V HN -0.013 nan 8.190 nan 0.000 0.434 233 A N 1.413 124.278 122.820 0.076 0.000 2.320 233 A HA 0.771 5.091 4.320 0.000 0.000 0.334 233 A C 0.084 177.787 177.584 0.199 0.000 1.147 233 A CA -0.646 51.438 52.037 0.078 0.000 0.820 233 A CB 0.996 19.987 19.000 -0.014 0.000 1.218 233 A HN 0.869 nan 8.150 nan 0.000 0.482 234 E N 1.389 121.680 120.200 0.152 0.000 1.972 234 E HA 0.120 4.470 4.350 0.000 0.000 0.292 234 E C -0.121 176.580 176.600 0.168 0.000 1.193 234 E CA 0.212 56.728 56.400 0.194 0.000 1.228 234 E CB -0.226 29.577 29.700 0.171 0.000 1.167 234 E HN 0.515 nan 8.360 nan 0.000 0.479 235 R N 1.836 122.446 120.500 0.183 0.000 2.771 235 R HA 0.529 4.869 4.340 0.000 0.000 0.274 235 R C -1.221 175.242 176.300 0.271 0.000 0.987 235 R CA -0.627 55.551 56.100 0.130 0.000 0.908 235 R CB 1.204 31.438 30.300 -0.109 0.000 1.213 235 R HN 0.089 nan 8.270 nan 0.000 0.468 236 F N -0.671 119.373 119.950 0.157 0.000 2.662 236 F HA 0.646 5.173 4.527 0.000 0.000 0.312 236 F C -1.538 174.375 175.800 0.188 0.000 1.113 236 F CA -0.916 57.252 58.000 0.280 0.000 0.951 236 F CB 1.744 40.897 39.000 0.255 0.000 1.344 236 F HN 0.475 nan 8.300 nan 0.000 0.462 237 E N 1.116 121.742 120.200 0.711 0.000 2.366 237 E HA 0.596 4.946 4.350 0.000 0.000 0.278 237 E C -1.719 175.055 176.600 0.291 0.000 0.923 237 E CA -1.098 55.513 56.400 0.352 0.000 0.761 237 E CB 3.354 33.180 29.700 0.209 0.000 1.231 237 E HN 0.555 nan 8.360 nan 0.000 0.443 238 V N 1.783 121.595 119.914 -0.171 0.000 2.732 238 V HA 0.534 4.654 4.120 0.000 0.000 0.310 238 V C -1.072 174.665 176.094 -0.595 0.000 1.053 238 V CA -0.626 61.430 62.300 -0.408 0.000 0.957 238 V CB 0.758 32.248 31.823 -0.555 0.000 1.018 238 V HN 0.566 nan 8.190 nan 0.000 0.452 239 Y N 2.057 122.287 120.300 -0.117 0.000 2.504 239 Y HA 0.718 5.268 4.550 0.000 0.000 0.344 239 Y C -0.984 174.928 175.900 0.021 0.000 1.023 239 Y CA -0.839 57.233 58.100 -0.048 0.000 1.020 239 Y CB 2.038 40.474 38.460 -0.039 0.000 1.282 239 Y HN 0.632 nan 8.280 nan 0.000 0.454 240 Y N 2.199 122.488 120.300 -0.019 0.000 2.480 240 Y HA 0.339 4.889 4.550 0.000 0.000 0.329 240 Y C -0.050 175.805 175.900 -0.075 0.000 1.127 240 Y CA -2.127 55.940 58.100 -0.054 0.000 1.037 240 Y CB 1.528 39.940 38.460 -0.080 0.000 1.320 240 Y HN 0.712 nan 8.280 nan 0.000 0.446 241 K N 3.550 123.652 120.400 -0.498 0.000 3.185 241 K HA -0.250 4.070 4.320 0.000 0.000 0.298 241 K C 0.824 177.258 176.600 -0.277 0.000 1.178 241 K CA 1.402 57.390 56.287 -0.499 0.000 0.882 241 K CB -1.547 30.529 32.500 -0.707 0.000 1.218 241 K HN 1.654 nan 8.250 nan 0.000 0.454 242 G N -0.386 108.297 108.800 -0.195 0.000 2.159 242 G HA2 -0.242 3.718 3.960 0.000 0.000 0.227 242 G HA3 -0.242 3.718 3.960 0.000 0.000 0.227 242 G C -0.101 174.656 174.900 -0.237 0.000 0.986 242 G CA 0.069 45.057 45.100 -0.187 0.000 0.651 242 G HN 0.178 nan 8.290 nan 0.000 0.523 243 I N 1.148 121.576 120.570 -0.237 0.000 2.378 243 I HA 0.394 4.564 4.170 0.000 0.000 0.291 243 I C 0.372 176.389 176.117 -0.167 0.000 0.992 243 I CA -1.173 59.933 61.300 -0.323 0.000 1.154 243 I CB 1.917 39.669 38.000 -0.412 0.000 1.315 243 I HN 0.229 nan 8.210 nan 0.000 0.448 244 E N 5.979 126.080 120.200 -0.166 0.000 2.299 244 E HA 0.140 4.490 4.350 0.000 0.000 0.272 244 E C -0.053 176.385 176.600 -0.271 0.000 1.043 244 E CA 0.099 56.345 56.400 -0.257 0.000 0.895 244 E CB 0.688 30.309 29.700 -0.132 0.000 1.011 244 E HN 0.685 nan 8.360 nan 0.000 0.432 245 L N 3.192 124.232 121.223 -0.305 0.000 2.467 245 L HA 0.394 4.734 4.340 0.000 0.000 0.213 245 L C 0.674 177.458 176.870 -0.144 0.000 1.053 245 L CA 0.228 54.956 54.840 -0.186 0.000 0.847 245 L CB 0.332 42.309 42.059 -0.138 0.000 1.075 245 L HN 0.517 nan 8.230 nan 0.000 0.479 246 A N -0.105 122.606 122.820 -0.183 0.000 2.587 246 A HA 0.646 4.966 4.320 0.000 0.000 0.293 246 A C -1.409 176.077 177.584 -0.163 0.000 1.087 246 A CA -0.363 51.605 52.037 -0.115 0.000 0.692 246 A CB 1.553 20.553 19.000 -0.001 0.000 1.291 246 A HN 0.077 nan 8.150 nan 0.000 0.407 247 N N 0.086 118.638 118.700 -0.247 0.000 2.675 247 N HA 0.492 5.232 4.740 0.000 0.000 0.254 247 N C -0.294 174.808 175.510 -0.681 0.000 1.224 247 N CA 0.490 53.325 53.050 -0.358 0.000 0.777 247 N CB 1.105 39.464 38.487 -0.214 0.000 1.256 247 N HN 1.020 nan 8.380 nan 0.000 0.531 248 G N 0.821 108.884 108.800 -1.227 0.000 2.552 248 G HA2 0.788 4.748 3.960 0.000 0.000 0.324 248 G HA3 0.788 4.748 3.960 0.000 0.000 0.324 248 G C -1.071 173.005 174.900 -1.373 0.000 1.217 248 G CA -0.531 43.654 45.100 -1.524 0.000 0.989 248 G HN 0.366 nan 8.290 nan 0.000 0.490 249 F N -3.271 116.304 119.950 -0.625 0.000 2.769 249 F HA 0.408 4.935 4.527 0.000 0.000 0.313 249 F C -0.934 174.833 175.800 -0.055 0.000 1.146 249 F CA -1.627 56.213 58.000 -0.266 0.000 0.934 249 F CB 0.765 39.633 39.000 -0.220 0.000 1.283 249 F HN 0.652 nan 8.300 nan 0.000 0.443 250 H N 2.011 121.241 119.070 0.268 0.000 3.082 250 H HA 0.256 4.812 4.556 0.000 0.000 0.275 250 H C -0.233 175.239 175.328 0.240 0.000 1.032 250 H CA 0.328 56.497 56.048 0.202 0.000 1.477 250 H CB 0.572 30.422 29.762 0.147 0.000 1.520 250 H HN 0.428 nan 8.280 nan 0.000 0.521 251 E N 3.929 124.193 120.200 0.107 0.000 2.414 251 E HA -0.034 4.316 4.350 0.000 0.000 0.263 251 E C -0.193 176.498 176.600 0.152 0.000 1.000 251 E CA -0.394 56.118 56.400 0.187 0.000 0.914 251 E CB 0.787 30.564 29.700 0.129 0.000 0.948 251 E HN 0.423 nan 8.360 nan 0.000 0.444 252 L N 2.805 124.096 121.223 0.113 0.000 2.380 252 L HA 0.084 4.424 4.340 0.000 0.000 0.273 252 L C 0.899 177.791 176.870 0.037 0.000 1.138 252 L CA 0.818 55.694 54.840 0.059 0.000 0.832 252 L CB 0.826 42.871 42.059 -0.023 0.000 1.124 252 L HN 0.439 nan 8.230 nan 0.000 0.454 253 T N 1.782 116.360 114.554 0.039 0.000 2.985 253 T HA 0.098 4.448 4.350 0.000 0.000 0.254 253 T C 0.061 174.759 174.700 -0.003 0.000 1.021 253 T CA -0.041 62.072 62.100 0.021 0.000 0.957 253 T CB -0.119 68.778 68.868 0.048 0.000 1.047 253 T HN 0.619 nan 8.240 nan 0.000 0.511 254 D N 1.920 122.312 120.400 -0.014 0.000 2.352 254 D HA 0.386 5.026 4.640 0.000 0.000 0.245 254 D C 1.282 177.547 176.300 -0.058 0.000 1.224 254 D CA -0.084 53.898 54.000 -0.030 0.000 0.879 254 D CB 1.411 42.193 40.800 -0.031 0.000 1.057 254 D HN 0.160 nan 8.370 nan 0.000 0.491 255 A N 5.937 128.728 122.820 -0.049 0.000 1.852 255 A HA -0.262 4.058 4.320 0.000 0.000 0.217 255 A C 2.164 179.701 177.584 -0.078 0.000 1.215 255 A CA 1.954 53.956 52.037 -0.059 0.000 0.641 255 A CB -0.564 18.414 19.000 -0.036 0.000 0.838 255 A HN 0.770 nan 8.150 nan 0.000 0.450 256 R N -0.218 120.247 120.500 -0.058 0.000 2.159 256 R HA -0.289 4.051 4.340 0.000 0.000 0.249 256 R C 2.226 178.470 176.300 -0.093 0.000 1.136 256 R CA 2.448 58.512 56.100 -0.061 0.000 0.951 256 R CB -0.486 29.788 30.300 -0.044 0.000 0.876 256 R HN 0.758 nan 8.270 nan 0.000 0.440 257 E N -0.358 119.781 120.200 -0.101 0.000 2.051 257 E HA -0.296 4.054 4.350 0.000 0.000 0.192 257 E C 2.081 178.550 176.600 -0.219 0.000 0.991 257 E CA 1.637 57.960 56.400 -0.129 0.000 0.799 257 E CB -0.055 29.581 29.700 -0.106 0.000 0.748 257 E HN 0.345 nan 8.360 nan 0.000 0.449 258 Q N 0.655 120.298 119.800 -0.261 0.000 2.002 258 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 258 Q C 2.135 177.760 176.000 -0.627 0.000 0.988 258 Q CA 1.972 57.480 55.803 -0.491 0.000 0.843 258 Q CB -0.376 28.145 28.738 -0.363 0.000 0.908 258 Q HN 0.225 nan 8.270 nan 0.000 0.420 259 Q N -0.204 119.425 119.800 -0.286 0.000 2.248 259 Q HA -0.233 4.107 4.340 0.000 0.000 0.208 259 Q C 1.798 177.741 176.000 -0.095 0.000 0.984 259 Q CA 2.102 57.844 55.803 -0.101 0.000 0.875 259 Q CB 0.009 28.731 28.738 -0.026 0.000 0.910 259 Q HN 0.803 nan 8.270 nan 0.000 0.433 260 Q N -1.800 117.909 119.800 -0.151 0.000 2.376 260 Q HA 0.030 4.370 4.340 0.000 0.000 0.206 260 Q C 1.749 177.681 176.000 -0.113 0.000 0.921 260 Q CA 0.056 55.801 55.803 -0.096 0.000 0.911 260 Q CB -0.057 28.634 28.738 -0.078 0.000 1.032 260 Q HN 0.171 nan 8.270 nan 0.000 0.510 261 R N -0.045 120.316 120.500 -0.232 0.000 2.073 261 R HA -0.012 4.328 4.340 0.000 0.000 0.229 261 R C 1.830 178.093 176.300 -0.061 0.000 1.120 261 R CA 1.343 57.327 56.100 -0.193 0.000 0.967 261 R CB -0.180 29.939 30.300 -0.301 0.000 0.862 261 R HN 0.211 nan 8.270 nan 0.000 0.436 262 F N 1.633 121.567 119.950 -0.026 0.000 2.126 262 F HA -0.160 4.367 4.527 0.000 0.000 0.299 262 F C 2.182 177.971 175.800 -0.017 0.000 1.096 262 F CA 1.101 59.091 58.000 -0.017 0.000 1.255 262 F CB -0.840 38.146 39.000 -0.024 0.000 0.997 262 F HN 0.056 nan 8.300 nan 0.000 0.479 263 E N -0.230 120.063 120.200 0.155 0.000 2.118 263 E HA -0.289 4.061 4.350 0.000 0.000 0.195 263 E C 2.171 178.799 176.600 0.046 0.000 0.992 263 E CA 1.312 57.759 56.400 0.078 0.000 0.804 263 E CB -0.351 29.373 29.700 0.040 0.000 0.741 263 E HN 0.534 nan 8.360 nan 0.000 0.458 264 Q N 0.931 120.749 119.800 0.030 0.000 2.046 264 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 264 Q C 1.472 177.487 176.000 0.024 0.000 0.975 264 Q CA 1.679 57.490 55.803 0.013 0.000 0.836 264 Q CB 0.124 28.857 28.738 -0.008 0.000 0.896 264 Q HN 0.127 nan 8.270 nan 0.000 0.428 265 D N 0.601 121.033 120.400 0.054 0.000 2.108 265 D HA -0.193 4.447 4.640 0.000 0.000 0.190 265 D C 1.678 177.991 176.300 0.022 0.000 0.995 265 D CA 1.261 55.293 54.000 0.052 0.000 0.834 265 D CB -0.571 40.301 40.800 0.119 0.000 0.967 265 D HN 0.305 nan 8.370 nan 0.000 0.446 266 N N 0.428 119.147 118.700 0.032 0.000 2.205 266 N HA -0.149 4.591 4.740 0.000 0.000 0.186 266 N C 1.866 177.368 175.510 -0.014 0.000 1.015 266 N CA 0.517 53.565 53.050 -0.005 0.000 0.862 266 N CB -0.100 38.388 38.487 0.001 0.000 0.986 266 N HN 0.178 nan 8.380 nan 0.000 0.429 267 R N 1.273 121.772 120.500 -0.001 0.000 2.070 267 R HA -0.003 4.337 4.340 0.000 0.000 0.233 267 R C 2.063 178.356 176.300 -0.012 0.000 1.137 267 R CA 1.346 57.443 56.100 -0.005 0.000 0.945 267 R CB 0.082 30.383 30.300 0.000 0.000 0.845 267 R HN 0.155 nan 8.270 nan 0.000 0.430 268 K N -0.191 120.202 120.400 -0.012 0.000 2.097 268 K HA -0.153 4.167 4.320 0.000 0.000 0.206 268 K C 2.199 178.779 176.600 -0.033 0.000 1.049 268 K CA 1.358 57.634 56.287 -0.018 0.000 0.933 268 K CB -0.091 32.397 32.500 -0.020 0.000 0.717 268 K HN 0.199 nan 8.250 nan 0.000 0.442 269 R N 0.678 121.150 120.500 -0.046 0.000 2.082 269 R HA -0.134 4.206 4.340 0.000 0.000 0.234 269 R C 2.486 178.756 176.300 -0.049 0.000 1.136 269 R CA 1.526 57.589 56.100 -0.062 0.000 0.935 269 R CB -0.605 29.645 30.300 -0.082 0.000 0.842 269 R HN 0.184 nan 8.270 nan 0.000 0.430 270 A N 1.344 124.136 122.820 -0.045 0.000 1.948 270 A HA -0.180 4.140 4.320 0.000 0.000 0.220 270 A C 2.396 179.968 177.584 -0.021 0.000 1.177 270 A CA 1.864 53.880 52.037 -0.035 0.000 0.636 270 A CB -0.730 18.252 19.000 -0.030 0.000 0.815 270 A HN 0.462 nan 8.150 nan 0.000 0.449 271 A N -0.039 122.771 122.820 -0.016 0.000 1.902 271 A HA -0.161 4.159 4.320 0.000 0.000 0.217 271 A C 2.111 179.693 177.584 -0.004 0.000 1.181 271 A CA 1.407 53.440 52.037 -0.007 0.000 0.623 271 A CB -0.414 18.584 19.000 -0.004 0.000 0.818 271 A HN 0.567 nan 8.150 nan 0.000 0.443 272 R N -1.189 119.306 120.500 -0.008 0.000 2.319 272 R HA 0.194 4.534 4.340 0.000 0.000 0.204 272 R C 1.330 177.630 176.300 -0.001 0.000 0.954 272 R CA 0.537 56.637 56.100 0.000 0.000 1.066 272 R CB -0.189 30.110 30.300 -0.001 0.000 0.991 272 R HN 0.710 nan 8.270 nan 0.000 0.486 273 G N 1.156 109.951 108.800 -0.008 0.000 2.225 273 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 273 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 273 G C 0.262 175.152 174.900 -0.016 0.000 0.988 273 G CA -0.169 44.926 45.100 -0.008 0.000 0.625 273 G HN 0.189 nan 8.290 nan 0.000 0.527 274 L N 2.714 123.922 121.223 -0.026 0.000 2.461 274 L HA 0.347 4.687 4.340 0.000 0.000 0.272 274 L C -1.049 175.775 176.870 -0.076 0.000 1.197 274 L CA -1.660 53.156 54.840 -0.041 0.000 0.836 274 L CB 0.234 42.264 42.059 -0.048 0.000 1.105 274 L HN 0.055 nan 8.230 nan 0.000 0.477 275 P HA 0.103 nan 4.420 nan 0.000 0.274 275 P C -1.262 175.842 177.300 -0.326 0.000 1.237 275 P CA -0.471 62.529 63.100 -0.168 0.000 0.793 275 P CB 0.829 32.450 31.700 -0.133 0.000 0.977 276 Q N 0.401 120.027 119.800 -0.291 0.000 2.214 276 Q HA 0.333 4.673 4.340 0.000 0.000 0.251 276 Q C -0.316 175.434 176.000 -0.418 0.000 0.936 276 Q CA -0.479 55.148 55.803 -0.293 0.000 0.894 276 Q CB 1.032 29.696 28.738 -0.122 0.000 1.252 276 Q HN 0.542 nan 8.270 nan 0.000 0.448 277 H N 1.106 120.117 119.070 -0.097 0.000 2.609 277 H HA 0.328 4.884 4.556 0.000 0.000 0.344 277 H C -2.334 172.910 175.328 -0.140 0.000 1.040 277 H CA -2.294 53.649 56.048 -0.175 0.000 1.216 277 H CB 1.380 30.939 29.762 -0.338 0.000 1.529 277 H HN 0.361 nan 8.280 nan 0.000 0.519 278 P HA 0.026 nan 4.420 nan 0.000 0.264 278 P C 0.577 177.842 177.300 -0.058 0.000 1.193 278 P CA 0.135 63.236 63.100 0.001 0.000 0.763 278 P CB 0.657 32.379 31.700 0.036 0.000 0.810 279 I N 2.466 123.003 120.570 -0.054 0.000 2.813 279 I HA -0.054 4.116 4.170 0.000 0.000 0.287 279 I C 1.171 177.221 176.117 -0.113 0.000 1.196 279 I CA 0.443 61.671 61.300 -0.119 0.000 1.421 279 I CB 0.273 38.258 38.000 -0.024 0.000 1.365 279 I HN 0.340 nan 8.210 nan 0.000 0.591 280 D N 6.281 126.571 120.400 -0.184 0.000 2.402 280 D HA -0.015 4.625 4.640 0.000 0.000 0.235 280 D C 0.800 177.043 176.300 -0.095 0.000 1.226 280 D CA 0.076 54.005 54.000 -0.117 0.000 0.918 280 D CB 0.954 41.697 40.800 -0.096 0.000 1.043 280 D HN 0.549 nan 8.370 nan 0.000 0.506 281 Q N 3.822 123.596 119.800 -0.043 0.000 2.061 281 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 281 Q C 1.126 177.106 176.000 -0.033 0.000 0.984 281 Q CA 1.210 56.999 55.803 -0.024 0.000 0.846 281 Q CB 0.173 28.909 28.738 -0.004 0.000 0.902 281 Q HN 0.486 nan 8.270 nan 0.000 0.421 282 N N 0.654 119.335 118.700 -0.032 0.000 2.137 282 N HA -0.190 4.550 4.740 0.000 0.000 0.190 282 N C 1.777 177.248 175.510 -0.066 0.000 1.017 282 N CA 1.122 54.152 53.050 -0.033 0.000 0.859 282 N CB -0.295 38.182 38.487 -0.017 0.000 1.002 282 N HN 0.264 nan 8.380 nan 0.000 0.428 283 L N 0.964 122.117 121.223 -0.118 0.000 2.044 283 L HA 0.003 4.343 4.340 0.000 0.000 0.205 283 L C 1.982 178.784 176.870 -0.113 0.000 1.075 283 L CA 1.198 55.931 54.840 -0.178 0.000 0.747 283 L CB -0.596 41.211 42.059 -0.421 0.000 0.903 283 L HN -0.023 nan 8.230 nan 0.000 0.435 284 I N 0.047 120.574 120.570 -0.073 0.000 2.127 284 I HA -0.287 3.883 4.170 0.000 0.000 0.241 284 I C 2.601 178.701 176.117 -0.028 0.000 1.075 284 I CA 1.524 62.810 61.300 -0.022 0.000 1.334 284 I CB -1.182 36.824 38.000 0.010 0.000 1.040 284 I HN 0.376 nan 8.210 nan 0.000 0.405 285 E N 0.787 120.972 120.200 -0.025 0.000 2.085 285 E HA -0.186 4.164 4.350 0.000 0.000 0.194 285 E C 2.236 178.822 176.600 -0.023 0.000 0.994 285 E CA 1.707 58.096 56.400 -0.019 0.000 0.801 285 E CB -0.228 29.465 29.700 -0.013 0.000 0.743 285 E HN 0.458 nan 8.360 nan 0.000 0.453 286 A N 0.152 122.952 122.820 -0.033 0.000 1.902 286 A HA -0.177 4.143 4.320 0.000 0.000 0.217 286 A C 2.243 179.806 177.584 -0.035 0.000 1.181 286 A CA 1.405 53.421 52.037 -0.035 0.000 0.623 286 A CB -0.734 18.237 19.000 -0.048 0.000 0.818 286 A HN 0.292 nan 8.150 nan 0.000 0.443 287 L N -0.762 120.435 121.223 -0.042 0.000 2.017 287 L HA -0.230 4.110 4.340 0.000 0.000 0.208 287 L C 2.592 179.448 176.870 -0.024 0.000 1.073 287 L CA 1.878 56.696 54.840 -0.037 0.000 0.745 287 L CB -0.463 41.569 42.059 -0.044 0.000 0.894 287 L HN 0.354 nan 8.230 nan 0.000 0.432 288 K N -0.448 119.940 120.400 -0.021 0.000 2.103 288 K HA -0.166 4.154 4.320 0.000 0.000 0.207 288 K C 1.980 178.574 176.600 -0.009 0.000 1.048 288 K CA 1.277 57.556 56.287 -0.014 0.000 0.930 288 K CB -0.257 32.236 32.500 -0.012 0.000 0.716 288 K HN 0.131 nan 8.250 nan 0.000 0.444 289 V N -0.048 119.860 119.914 -0.010 0.000 2.358 289 V HA -0.091 4.029 4.120 0.000 0.000 0.246 289 V C 0.992 177.085 176.094 -0.002 0.000 1.047 289 V CA 1.417 63.714 62.300 -0.005 0.000 1.035 289 V CB -0.341 31.478 31.823 -0.006 0.000 0.658 289 V HN 0.596 nan 8.190 nan 0.000 0.452 290 G N 0.455 109.252 108.800 -0.005 0.000 2.492 290 G HA2 -0.025 3.935 3.960 0.000 0.000 0.283 290 G HA3 -0.025 3.935 3.960 0.000 0.000 0.283 290 G C -0.701 174.197 174.900 -0.003 0.000 1.274 290 G CA -0.187 44.913 45.100 0.001 0.000 1.215 290 G HN 0.228 nan 8.290 nan 0.000 0.598 291 M N 5.210 124.805 119.600 -0.008 0.000 2.077 291 M HA 0.479 4.959 4.480 0.000 0.000 0.348 291 M C -1.690 174.608 176.300 -0.003 0.000 1.252 291 M CA -1.883 53.405 55.300 -0.019 0.000 1.096 291 M CB 0.973 33.552 32.600 -0.036 0.000 1.568 291 M HN 0.292 nan 8.290 nan 0.000 0.456 292 P HA -0.019 nan 4.420 nan 0.000 0.266 292 P C -1.047 176.254 177.300 0.002 0.000 1.193 292 P CA 0.162 63.269 63.100 0.012 0.000 0.770 292 P CB 0.270 31.958 31.700 -0.021 0.000 0.836 293 D N 1.628 122.068 120.400 0.066 0.000 2.533 293 D HA 0.145 4.785 4.640 0.000 0.000 0.236 293 D C -0.230 176.065 176.300 -0.010 0.000 1.137 293 D CA 0.488 54.539 54.000 0.084 0.000 0.867 293 D CB -0.053 40.879 40.800 0.219 0.000 1.170 293 D HN 0.662 nan 8.370 nan 0.000 0.474 294 C N 0.629 119.850 119.300 -0.132 0.000 3.253 294 C HA 0.682 5.142 4.460 0.000 0.000 0.342 294 C C -0.926 173.926 174.990 -0.230 0.000 1.306 294 C CA -1.071 57.874 59.018 -0.121 0.000 1.207 294 C CB 0.926 28.635 27.740 -0.051 0.000 1.479 294 C HN 0.487 nan 8.230 nan 0.000 0.469 295 S N -0.179 115.455 115.700 -0.109 0.000 2.503 295 S HA 0.924 5.394 4.470 0.000 0.000 0.301 295 S C 0.010 174.488 174.600 -0.204 0.000 1.087 295 S CA 0.061 58.198 58.200 -0.104 0.000 1.042 295 S CB 1.785 65.003 63.200 0.030 0.000 1.043 295 S HN 1.551 nan 8.310 nan 0.000 0.489 296 G N 0.471 109.049 108.800 -0.370 0.000 2.591 296 G HA2 0.664 4.624 3.960 0.000 0.000 0.306 296 G HA3 0.664 4.624 3.960 0.000 0.000 0.306 296 G C -1.658 172.649 174.900 -0.988 0.000 1.334 296 G CA -0.572 43.971 45.100 -0.929 0.000 0.981 296 G HN 0.645 nan 8.290 nan 0.000 0.491 297 V N 0.689 119.941 119.914 -1.104 0.000 2.823 297 V HA 0.874 4.994 4.120 0.000 0.000 0.312 297 V C -0.549 175.133 176.094 -0.686 0.000 1.072 297 V CA -0.615 61.145 62.300 -0.899 0.000 0.937 297 V CB 2.007 33.379 31.823 -0.752 0.000 1.013 297 V HN 1.433 nan 8.190 nan 0.000 0.430 298 A N 6.497 129.042 122.820 -0.458 0.000 2.285 298 A HA 0.784 5.104 4.320 0.000 0.000 0.310 298 A C -1.038 176.487 177.584 -0.097 0.000 1.266 298 A CA -0.437 51.471 52.037 -0.216 0.000 0.832 298 A CB 0.892 19.790 19.000 -0.171 0.000 1.163 298 A HN 1.123 nan 8.150 nan 0.000 0.499 299 L N 2.837 124.077 121.223 0.029 0.000 2.334 299 L HA 0.799 5.139 4.340 0.000 0.000 0.276 299 L C 0.601 177.528 176.870 0.095 0.000 1.014 299 L CA -0.556 54.328 54.840 0.073 0.000 0.815 299 L CB 1.850 44.017 42.059 0.181 0.000 1.268 299 L HN 0.676 nan 8.230 nan 0.000 0.428 300 G N 3.591 112.427 108.800 0.059 0.000 2.770 300 G HA2 0.325 4.285 3.960 0.000 0.000 0.307 300 G HA3 0.325 4.285 3.960 0.000 0.000 0.307 300 G C 0.823 175.765 174.900 0.070 0.000 0.863 300 G CA -0.383 44.770 45.100 0.090 0.000 1.595 300 G HN 0.599 nan 8.290 nan 0.000 0.496 301 V N 2.179 122.148 119.914 0.092 0.000 2.317 301 V HA -0.238 3.882 4.120 0.000 0.000 0.251 301 V C 2.439 178.561 176.094 0.048 0.000 1.065 301 V CA 2.172 64.509 62.300 0.061 0.000 1.049 301 V CB -0.216 31.643 31.823 0.060 0.000 0.651 301 V HN 0.572 nan 8.190 nan 0.000 0.450 302 D N -0.288 120.153 120.400 0.069 0.000 2.178 302 D HA -0.156 4.484 4.640 0.000 0.000 0.201 302 D C 2.378 178.693 176.300 0.024 0.000 0.980 302 D CA 1.212 55.242 54.000 0.050 0.000 0.842 302 D CB -0.163 40.682 40.800 0.075 0.000 0.948 302 D HN 0.475 nan 8.370 nan 0.000 0.472 303 R N -0.009 120.493 120.500 0.003 0.000 2.093 303 R HA -0.024 4.316 4.340 0.000 0.000 0.224 303 R C 2.316 178.605 176.300 -0.018 0.000 1.101 303 R CA 0.169 56.251 56.100 -0.029 0.000 0.979 303 R CB -0.260 29.983 30.300 -0.094 0.000 0.877 303 R HN 0.090 nan 8.270 nan 0.000 0.441 304 L N 0.779 121.999 121.223 -0.004 0.000 1.994 304 L HA -0.145 4.195 4.340 0.000 0.000 0.208 304 L C 2.066 178.941 176.870 0.009 0.000 1.071 304 L CA 1.628 56.470 54.840 0.003 0.000 0.745 304 L CB -0.378 41.682 42.059 0.001 0.000 0.892 304 L HN -0.111 nan 8.230 nan 0.000 0.431 305 V N -0.357 119.563 119.914 0.009 0.000 2.407 305 V HA -0.351 3.769 4.120 0.000 0.000 0.248 305 V C 2.598 178.698 176.094 0.009 0.000 1.055 305 V CA 2.139 64.444 62.300 0.008 0.000 1.049 305 V CB -0.579 31.249 31.823 0.008 0.000 0.662 305 V HN 0.612 nan 8.190 nan 0.000 0.455 306 M N -0.717 118.891 119.600 0.013 0.000 2.108 306 M HA -0.199 4.281 4.480 0.000 0.000 0.261 306 M C 2.073 178.380 176.300 0.012 0.000 1.066 306 M CA 2.026 57.337 55.300 0.018 0.000 1.107 306 M CB -0.140 32.482 32.600 0.038 0.000 1.356 306 M HN 0.272 nan 8.290 nan 0.000 0.406 307 L N -0.110 121.118 121.223 0.009 0.000 2.005 307 L HA -0.134 4.206 4.340 0.000 0.000 0.207 307 L C 2.788 179.676 176.870 0.031 0.000 1.072 307 L CA 1.197 56.044 54.840 0.012 0.000 0.744 307 L CB -1.110 40.980 42.059 0.051 0.000 0.895 307 L HN 0.392 nan 8.230 nan 0.000 0.433 308 A N 0.114 122.955 122.820 0.034 0.000 1.986 308 A HA -0.167 4.153 4.320 0.000 0.000 0.220 308 A C 2.075 179.669 177.584 0.017 0.000 1.171 308 A CA 1.648 53.702 52.037 0.028 0.000 0.640 308 A CB -0.626 18.383 19.000 0.015 0.000 0.811 308 A HN 0.464 nan 8.150 nan 0.000 0.451 309 L N -1.987 119.242 121.223 0.009 0.000 2.640 309 L HA 0.307 4.647 4.340 0.000 0.000 0.230 309 L C 1.504 178.374 176.870 -0.000 0.000 1.123 309 L CA 0.383 55.225 54.840 0.002 0.000 0.900 309 L CB -0.091 41.966 42.059 -0.003 0.000 1.146 309 L HN 0.525 nan 8.230 nan 0.000 0.484 310 G N 0.915 109.715 108.800 0.001 0.000 2.147 310 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 310 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 310 G C 0.445 175.343 174.900 -0.005 0.000 1.005 310 G CA 0.093 45.190 45.100 -0.005 0.000 0.713 310 G HN 0.506 nan 8.290 nan 0.000 0.515 311 A N -0.724 122.096 122.820 0.000 0.000 2.466 311 A HA 0.635 4.955 4.320 0.000 0.000 0.238 311 A C 1.128 178.721 177.584 0.015 0.000 1.074 311 A CA 1.321 53.359 52.037 0.002 0.000 0.774 311 A CB 0.387 19.390 19.000 0.005 0.000 1.015 311 A HN 0.487 nan 8.150 nan 0.000 0.498 312 E N -0.730 119.472 120.200 0.004 0.000 2.216 312 E HA 0.076 4.426 4.350 0.000 0.000 0.192 312 E C 0.929 177.531 176.600 0.003 0.000 0.973 312 E CA 1.347 57.751 56.400 0.007 0.000 0.851 312 E CB 0.273 29.960 29.700 -0.020 0.000 0.804 312 E HN 0.909 nan 8.360 nan 0.000 0.477 313 T N -3.288 111.253 114.554 -0.020 0.000 2.831 313 T HA 0.259 4.609 4.350 0.000 0.000 0.287 313 T C 0.658 175.356 174.700 -0.003 0.000 1.070 313 T CA -0.775 61.286 62.100 -0.065 0.000 1.010 313 T CB 0.643 69.444 68.868 -0.112 0.000 1.264 313 T HN -0.030 nan 8.240 nan 0.000 0.532 314 L N 0.952 122.169 121.223 -0.011 0.000 2.131 314 L HA 0.351 4.691 4.340 0.000 0.000 0.206 314 L C 2.826 179.697 176.870 0.000 0.000 1.087 314 L CA 2.000 56.852 54.840 0.021 0.000 0.767 314 L CB -1.086 40.988 42.059 0.025 0.000 0.917 314 L HN 0.940 nan 8.230 nan 0.000 0.441 315 A N -0.943 121.867 122.820 -0.016 0.000 2.024 315 A HA -0.223 4.097 4.320 0.000 0.000 0.220 315 A C 2.077 179.635 177.584 -0.044 0.000 1.164 315 A CA 1.710 53.734 52.037 -0.022 0.000 0.643 315 A CB -0.560 18.425 19.000 -0.025 0.000 0.806 315 A HN 0.586 nan 8.150 nan 0.000 0.451 316 E N -0.583 119.592 120.200 -0.042 0.000 2.482 316 E HA -0.022 4.328 4.350 0.000 0.000 0.196 316 E C 1.135 177.706 176.600 -0.048 0.000 1.047 316 E CA 0.946 57.316 56.400 -0.051 0.000 0.869 316 E CB 0.061 29.737 29.700 -0.040 0.000 0.836 316 E HN 0.642 nan 8.360 nan 0.000 0.520 317 V N -1.945 117.949 119.914 -0.034 0.000 3.253 317 V HA 0.363 4.483 4.120 0.000 0.000 0.320 317 V C 0.219 176.295 176.094 -0.031 0.000 1.442 317 V CA -0.376 61.907 62.300 -0.028 0.000 1.097 317 V CB -0.138 31.681 31.823 -0.007 0.000 1.008 317 V HN -0.040 nan 8.190 nan 0.000 0.463 318 I N 0.803 121.346 120.570 -0.045 0.000 2.465 318 I HA 0.696 4.866 4.170 0.000 0.000 0.291 318 I C 1.576 177.624 176.117 -0.114 0.000 1.014 318 I CA -0.295 60.981 61.300 -0.041 0.000 1.093 318 I CB 2.080 40.080 38.000 0.001 0.000 1.267 318 I HN 0.059 nan 8.210 nan 0.000 0.431 319 A N 6.014 128.752 122.820 -0.137 0.000 1.884 319 A HA -0.113 4.207 4.320 0.000 0.000 0.219 319 A C 0.562 177.717 177.584 -0.715 0.000 1.197 319 A CA 1.872 53.682 52.037 -0.378 0.000 0.637 319 A CB -0.245 18.641 19.000 -0.190 0.000 0.827 319 A HN 0.557 nan 8.150 nan 0.000 0.450 320 F N -0.044 119.911 119.950 0.008 0.000 2.771 320 F HA 0.334 4.861 4.527 0.000 0.000 0.365 320 F C 0.670 176.480 175.800 0.016 0.000 1.169 320 F CA -0.493 57.513 58.000 0.009 0.000 1.093 320 F CB 1.101 40.113 39.000 0.020 0.000 1.363 320 F HN 0.168 nan 8.300 nan 0.000 0.496 321 S N 0.336 116.109 115.700 0.121 0.000 2.563 321 S HA 0.017 4.487 4.470 0.000 0.000 0.269 321 S C 1.320 175.997 174.600 0.128 0.000 1.364 321 S CA -0.295 57.963 58.200 0.098 0.000 1.010 321 S CB 1.227 64.459 63.200 0.053 0.000 0.877 321 S HN 0.570 nan 8.310 nan 0.000 0.549 322 V N 1.499 121.480 119.914 0.113 0.000 2.380 322 V HA -0.213 3.907 4.120 0.000 0.000 0.251 322 V C 2.170 178.323 176.094 0.099 0.000 1.063 322 V CA 2.632 65.001 62.300 0.114 0.000 1.055 322 V CB -1.188 30.712 31.823 0.127 0.000 0.657 322 V HN 1.052 nan 8.190 nan 0.000 0.455 323 D N -0.844 119.608 120.400 0.086 0.000 2.350 323 D HA -0.191 4.449 4.640 0.000 0.000 0.216 323 D C 1.908 178.255 176.300 0.077 0.000 0.968 323 D CA 0.924 54.967 54.000 0.072 0.000 0.894 323 D CB -0.247 40.585 40.800 0.053 0.000 0.909 323 D HN 0.518 nan 8.370 nan 0.000 0.520 324 R N -0.167 120.397 120.500 0.108 0.000 2.419 324 R HA 0.362 4.702 4.340 0.000 0.000 0.235 324 R C 1.116 177.485 176.300 0.116 0.000 0.899 324 R CA 0.079 56.262 56.100 0.137 0.000 1.048 324 R CB 0.719 31.151 30.300 0.220 0.000 1.182 324 R HN 0.068 nan 8.270 nan 0.000 0.544 325 A N 0.000 122.881 122.820 0.102 0.000 2.254 325 A HA 0.000 4.320 4.320 0.000 0.000 0.244 325 A CA 0.000 52.055 52.037 0.030 0.000 0.836 325 A CB 0.000 19.041 19.000 0.068 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486