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 1wnt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELFLAGRRV LVTGAGKGIG RGTVQALHAT GARVVAVSRT QADLDSLVRE DATA SEQUENCE CPGIEPVCVD LGDWEATERA LGSVGPVDLL VNNAAVALLQ PFLEVTKEAF DATA SEQUENCE DRSFEVNLRA VIQVSQIVAR GLIARGVPGA IVNVSSQcSQ RAVTNHSVYc DATA SEQUENCE STKGALDMLT KVMALELGPH KIRVNAVNPT VVMTSMGQAT WSDPHKAKTM DATA SEQUENCE LNRIPLGKFA EVEHVVNAIL FLLSDRSGMT TGSTLPVEGG FWAC 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 E N 4.031 124.164 120.200 -0.113 0.000 2.089 2 E HA 0.321 4.671 4.350 0.000 0.000 0.284 2 E C 0.024 176.508 176.600 -0.193 0.000 1.023 2 E CA 0.041 56.346 56.400 -0.159 0.000 0.819 2 E CB 0.713 30.219 29.700 -0.324 0.000 1.076 2 E HN 0.783 nan 8.360 nan 0.000 0.396 3 L N 3.646 124.858 121.223 -0.019 0.000 2.179 3 L HA 0.038 4.378 4.340 0.000 0.000 0.208 3 L C 0.124 177.080 176.870 0.143 0.000 1.096 3 L CA 0.188 55.043 54.840 0.025 0.000 0.779 3 L CB -0.054 42.044 42.059 0.065 0.000 0.922 3 L HN 0.578 nan 8.230 nan 0.000 0.443 4 F N -0.481 119.466 119.950 -0.005 0.000 3.006 4 F HA -0.195 4.332 4.527 -0.000 0.000 0.318 4 F C 0.744 176.535 175.800 -0.015 0.000 0.936 4 F CA 0.180 58.173 58.000 -0.011 0.000 1.151 4 F CB -1.871 37.120 39.000 -0.015 0.000 1.212 4 F HN -0.046 nan 8.300 nan 0.000 0.687 5 L N -0.547 120.761 121.223 0.141 0.000 2.616 5 L HA 0.404 4.744 4.340 0.000 0.000 0.229 5 L C 1.638 178.517 176.870 0.015 0.000 1.110 5 L CA 0.558 55.434 54.840 0.060 0.000 0.884 5 L CB -0.128 41.961 42.059 0.051 0.000 1.115 5 L HN 0.329 nan 8.230 nan 0.000 0.481 6 A N 0.501 123.325 122.820 0.006 0.000 2.561 6 A HA 0.335 4.655 4.320 0.000 0.000 0.234 6 A C 1.556 179.102 177.584 -0.063 0.000 1.055 6 A CA 0.716 52.732 52.037 -0.035 0.000 0.756 6 A CB -0.345 18.628 19.000 -0.044 0.000 0.986 6 A HN 0.592 nan 8.150 nan 0.000 0.505 7 G N 1.518 110.284 108.800 -0.057 0.000 2.180 7 G HA2 -0.286 3.674 3.960 0.000 0.000 0.263 7 G HA3 -0.286 3.674 3.960 0.000 0.000 0.263 7 G C 0.395 175.267 174.900 -0.046 0.000 0.989 7 G CA 1.013 46.079 45.100 -0.057 0.000 0.692 7 G HN 0.956 nan 8.290 nan 0.000 0.526 8 R N -0.523 119.956 120.500 -0.034 0.000 2.407 8 R HA 0.526 4.866 4.340 0.000 0.000 0.303 8 R C 0.567 176.860 176.300 -0.011 0.000 0.981 8 R CA -0.946 55.140 56.100 -0.023 0.000 0.905 8 R CB 0.827 31.119 30.300 -0.014 0.000 1.099 8 R HN 0.193 nan 8.270 nan 0.000 0.459 9 R N 1.839 122.333 120.500 -0.011 0.000 2.401 9 R HA 0.169 4.509 4.340 0.000 0.000 0.299 9 R C -1.097 175.202 176.300 -0.002 0.000 1.064 9 R CA 0.085 56.182 56.100 -0.005 0.000 1.000 9 R CB 0.620 30.914 30.300 -0.009 0.000 0.973 9 R HN 0.293 nan 8.270 nan 0.000 0.438 10 V N 6.737 126.654 119.914 0.005 0.000 2.482 10 V HA 0.288 4.408 4.120 0.000 0.000 0.295 10 V C -0.413 175.684 176.094 0.004 0.000 1.026 10 V CA -0.845 61.459 62.300 0.006 0.000 0.856 10 V CB 1.549 33.381 31.823 0.014 0.000 1.001 10 V HN 0.680 nan 8.190 nan 0.000 0.424 11 L N 5.407 126.627 121.223 -0.004 0.000 2.326 11 L HA 0.693 5.033 4.340 0.000 0.000 0.278 11 L C -0.779 176.087 176.870 -0.006 0.000 1.092 11 L CA -0.194 54.641 54.840 -0.009 0.000 0.810 11 L CB 1.480 43.529 42.059 -0.018 0.000 1.153 11 L HN 0.498 nan 8.230 nan 0.000 0.439 12 V N 3.474 123.383 119.914 -0.007 0.000 2.419 12 V HA 0.274 4.394 4.120 0.000 0.000 0.287 12 V C 0.178 176.265 176.094 -0.011 0.000 1.017 12 V CA -0.580 61.717 62.300 -0.006 0.000 0.844 12 V CB 1.802 33.625 31.823 -0.000 0.000 1.011 12 V HN 0.876 nan 8.190 nan 0.000 0.429 13 T N 1.086 115.633 114.554 -0.013 0.000 2.849 13 T HA 0.554 4.904 4.350 0.000 0.000 0.284 13 T C 1.181 175.874 174.700 -0.011 0.000 1.004 13 T CA 0.520 62.611 62.100 -0.016 0.000 1.021 13 T CB 1.451 70.307 68.868 -0.020 0.000 1.013 13 T HN 2.012 nan 8.240 nan 0.000 0.527 14 G N 0.498 109.292 108.800 -0.011 0.000 2.203 14 G HA2 -0.151 3.809 3.960 0.000 0.000 0.263 14 G HA3 -0.151 3.809 3.960 0.000 0.000 0.263 14 G C 0.999 175.895 174.900 -0.006 0.000 1.012 14 G CA 0.278 45.375 45.100 -0.006 0.000 0.749 14 G HN 1.570 nan 8.290 nan 0.000 0.512 15 A N -0.285 122.529 122.820 -0.010 0.000 2.178 15 A HA 0.315 4.635 4.320 0.000 0.000 0.218 15 A C 2.645 180.221 177.584 -0.013 0.000 1.157 15 A CA 1.915 53.945 52.037 -0.011 0.000 0.689 15 A CB -0.589 18.401 19.000 -0.015 0.000 0.787 15 A HN 1.582 nan 8.150 nan 0.000 0.465 16 G N -0.112 108.681 108.800 -0.011 0.000 2.442 16 G HA2 -0.042 3.918 3.960 0.000 0.000 0.219 16 G HA3 -0.042 3.918 3.960 0.000 0.000 0.219 16 G C 0.894 175.787 174.900 -0.010 0.000 1.141 16 G CA 1.186 46.279 45.100 -0.012 0.000 0.763 16 G HN 0.649 nan 8.290 nan 0.000 0.554 17 K N -2.136 118.260 120.400 -0.006 0.000 2.308 17 K HA 0.526 4.846 4.320 0.000 0.000 0.268 17 K C 0.939 177.538 176.600 -0.002 0.000 0.992 17 K CA -0.338 55.947 56.287 -0.005 0.000 0.836 17 K CB -0.081 32.417 32.500 -0.004 0.000 1.507 17 K HN 0.467 nan 8.250 nan 0.000 0.394 18 G N 1.205 110.005 108.800 -0.000 0.000 2.616 18 G HA2 -0.361 3.599 3.960 0.000 0.000 0.361 18 G HA3 -0.361 3.599 3.960 0.000 0.000 0.361 18 G C 1.031 175.933 174.900 0.002 0.000 1.361 18 G CA 1.195 46.297 45.100 0.002 0.000 0.969 18 G HN 0.598 nan 8.290 nan 0.000 0.528 19 I N 1.713 122.286 120.570 0.006 0.000 2.315 19 I HA -0.117 4.053 4.170 0.000 0.000 0.251 19 I C 2.980 179.102 176.117 0.007 0.000 1.125 19 I CA 2.101 63.406 61.300 0.008 0.000 1.392 19 I CB -0.539 37.469 38.000 0.013 0.000 1.065 19 I HN 0.582 nan 8.210 nan 0.000 0.424 20 G N -0.188 108.616 108.800 0.005 0.000 2.394 20 G HA2 -0.193 3.768 3.960 0.000 0.000 0.214 20 G HA3 -0.193 3.768 3.960 0.000 0.000 0.214 20 G C 1.778 176.678 174.900 -0.000 0.000 1.176 20 G CA 0.310 45.412 45.100 0.003 0.000 0.786 20 G HN 0.192 nan 8.290 nan 0.000 0.533 21 R N 0.081 120.579 120.500 -0.003 0.000 2.103 21 R HA -0.119 4.222 4.340 0.000 0.000 0.234 21 R C 2.883 179.180 176.300 -0.005 0.000 1.132 21 R CA 1.754 57.849 56.100 -0.008 0.000 0.925 21 R CB -0.995 29.299 30.300 -0.009 0.000 0.842 21 R HN 0.337 nan 8.270 nan 0.000 0.430 22 G N -0.691 108.108 108.800 -0.002 0.000 2.469 22 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 22 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 22 G C 1.327 176.232 174.900 0.007 0.000 1.136 22 G CA 1.523 46.623 45.100 -0.000 0.000 0.759 22 G HN 0.364 nan 8.290 nan 0.000 0.562 23 T N 0.049 114.609 114.554 0.009 0.000 2.915 23 T HA 0.001 4.351 4.350 0.000 0.000 0.269 23 T C 2.425 177.138 174.700 0.022 0.000 1.071 23 T CA 0.905 63.015 62.100 0.017 0.000 1.132 23 T CB 0.036 68.914 68.868 0.016 0.000 0.878 23 T HN 0.096 nan 8.240 nan 0.000 0.479 24 V N 0.877 120.801 119.914 0.015 0.000 2.446 24 V HA -0.097 4.023 4.120 0.000 0.000 0.244 24 V C 2.463 178.580 176.094 0.038 0.000 1.039 24 V CA 1.333 63.644 62.300 0.019 0.000 1.045 24 V CB -0.392 31.428 31.823 -0.005 0.000 0.681 24 V HN 0.412 nan 8.190 nan 0.000 0.459 25 Q N 0.318 120.131 119.800 0.021 0.000 1.985 25 Q HA -0.249 4.091 4.340 0.000 0.000 0.207 25 Q C 2.384 178.431 176.000 0.079 0.000 0.996 25 Q CA 2.347 58.175 55.803 0.042 0.000 0.851 25 Q CB -0.626 28.122 28.738 0.017 0.000 0.921 25 Q HN 0.626 nan 8.270 nan 0.000 0.418 26 A N 0.488 123.337 122.820 0.048 0.000 1.997 26 A HA -0.216 4.104 4.320 0.000 0.000 0.221 26 A C 2.054 179.671 177.584 0.055 0.000 1.172 26 A CA 1.448 53.511 52.037 0.043 0.000 0.645 26 A CB -0.745 18.272 19.000 0.028 0.000 0.813 26 A HN 0.371 nan 8.150 nan 0.000 0.454 27 L N -2.136 119.126 121.223 0.065 0.000 2.240 27 L HA -0.107 4.233 4.340 0.000 0.000 0.211 27 L C 2.592 179.515 176.870 0.088 0.000 1.106 27 L CA 1.108 55.987 54.840 0.065 0.000 0.793 27 L CB -0.414 41.679 42.059 0.058 0.000 0.927 27 L HN 0.621 nan 8.230 nan 0.000 0.446 28 H N -0.166 118.907 119.070 0.004 0.000 2.276 28 H HA -0.162 4.394 4.556 0.000 0.000 0.301 28 H C 2.154 177.485 175.328 0.004 0.000 1.073 28 H CA 1.418 57.468 56.048 0.002 0.000 1.311 28 H CB 0.330 30.091 29.762 -0.000 0.000 1.379 28 H HN 0.341 nan 8.280 nan 0.000 0.494 29 A N -0.000 122.846 122.820 0.044 0.000 1.958 29 A HA -0.228 4.092 4.320 0.000 0.000 0.221 29 A C 2.528 180.088 177.584 -0.041 0.000 1.178 29 A CA 2.381 54.410 52.037 -0.013 0.000 0.642 29 A CB -1.290 17.728 19.000 0.030 0.000 0.816 29 A HN 0.519 nan 8.150 nan 0.000 0.453 30 T N -1.396 113.148 114.554 -0.015 0.000 3.007 30 T HA 0.239 4.589 4.350 0.000 0.000 0.270 30 T C 1.237 175.916 174.700 -0.034 0.000 1.107 30 T CA 1.768 63.865 62.100 -0.006 0.000 1.118 30 T CB -0.463 68.417 68.868 0.021 0.000 0.889 30 T HN 1.696 nan 8.240 nan 0.000 0.506 31 G N 0.662 109.408 108.800 -0.089 0.000 2.165 31 G HA2 0.011 3.971 3.960 0.000 0.000 0.226 31 G HA3 0.011 3.971 3.960 0.000 0.000 0.226 31 G C 0.025 174.882 174.900 -0.072 0.000 1.035 31 G CA -0.069 44.965 45.100 -0.110 0.000 0.744 31 G HN 0.837 nan 8.290 nan 0.000 0.501 32 A N 0.004 122.796 122.820 -0.046 0.000 2.293 32 A HA 0.837 5.158 4.320 0.000 0.000 0.302 32 A C 0.715 178.301 177.584 0.004 0.000 1.119 32 A CA -0.621 51.408 52.037 -0.013 0.000 0.823 32 A CB 0.650 19.658 19.000 0.012 0.000 1.097 32 A HN 0.403 nan 8.150 nan 0.000 0.491 33 R N 0.859 121.364 120.500 0.009 0.000 2.267 33 R HA 0.399 4.739 4.340 0.000 0.000 0.319 33 R C -1.173 175.152 176.300 0.042 0.000 1.067 33 R CA -0.134 55.984 56.100 0.029 0.000 0.936 33 R CB 0.719 31.025 30.300 0.011 0.000 1.006 33 R HN 0.417 nan 8.270 nan 0.000 0.452 34 V N 3.898 123.854 119.914 0.071 0.000 2.495 34 V HA 0.279 4.399 4.120 0.000 0.000 0.298 34 V C 0.040 176.148 176.094 0.024 0.000 1.031 34 V CA -0.905 61.425 62.300 0.051 0.000 0.871 34 V CB 2.178 34.046 31.823 0.076 0.000 0.988 34 V HN 0.413 nan 8.190 nan 0.000 0.432 35 V N 3.975 123.894 119.914 0.008 0.000 2.311 35 V HA 0.666 4.786 4.120 0.000 0.000 0.275 35 V C 0.502 176.590 176.094 -0.011 0.000 1.022 35 V CA -0.479 61.818 62.300 -0.005 0.000 0.830 35 V CB 1.286 33.103 31.823 -0.010 0.000 1.012 35 V HN 0.971 nan 8.190 nan 0.000 0.452 36 A N 5.400 128.210 122.820 -0.017 0.000 2.252 36 A HA 0.734 5.054 4.320 0.000 0.000 0.309 36 A C -0.408 177.163 177.584 -0.021 0.000 1.285 36 A CA -0.409 51.616 52.037 -0.020 0.000 0.900 36 A CB 0.763 19.747 19.000 -0.027 0.000 1.157 36 A HN 0.640 nan 8.150 nan 0.000 0.536 37 V N 2.678 122.580 119.914 -0.021 0.000 2.350 37 V HA 0.677 4.797 4.120 0.000 0.000 0.276 37 V C 0.426 176.508 176.094 -0.020 0.000 1.028 37 V CA 0.025 62.312 62.300 -0.023 0.000 0.860 37 V CB 0.842 32.649 31.823 -0.027 0.000 0.990 37 V HN 0.947 nan 8.190 nan 0.000 0.453 38 S N 3.152 118.841 115.700 -0.018 0.000 2.656 38 S HA 0.515 4.986 4.470 0.000 0.000 0.273 38 S C 0.505 175.097 174.600 -0.013 0.000 1.168 38 S CA -0.637 57.554 58.200 -0.014 0.000 0.817 38 S CB 2.207 65.398 63.200 -0.014 0.000 1.146 38 S HN 0.717 nan 8.310 nan 0.000 0.475 39 R N -0.036 120.458 120.500 -0.009 0.000 2.156 39 R HA 0.207 4.547 4.340 0.000 0.000 0.207 39 R C -0.161 176.136 176.300 -0.006 0.000 1.040 39 R CA 0.669 56.766 56.100 -0.006 0.000 1.013 39 R CB 0.009 30.308 30.300 -0.002 0.000 0.931 39 R HN 0.532 nan 8.270 nan 0.000 0.465 40 T N 0.971 115.521 114.554 -0.007 0.000 2.781 40 T HA 0.041 4.391 4.350 0.000 0.000 0.305 40 T C 0.393 175.087 174.700 -0.009 0.000 1.001 40 T CA -0.248 61.847 62.100 -0.007 0.000 0.950 40 T CB 1.665 70.529 68.868 -0.006 0.000 0.955 40 T HN 0.121 nan 8.240 nan 0.000 0.471 41 Q N 4.432 124.227 119.800 -0.009 0.000 2.112 41 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 41 Q C 2.298 178.291 176.000 -0.011 0.000 0.987 41 Q CA 2.353 58.150 55.803 -0.010 0.000 0.858 41 Q CB -0.431 28.301 28.738 -0.009 0.000 0.905 41 Q HN 0.842 nan 8.270 nan 0.000 0.420 42 A N 0.487 123.301 122.820 -0.010 0.000 1.927 42 A HA -0.291 4.029 4.320 0.000 0.000 0.220 42 A C 1.822 179.399 177.584 -0.012 0.000 1.185 42 A CA 2.112 54.143 52.037 -0.010 0.000 0.639 42 A CB -0.911 18.084 19.000 -0.008 0.000 0.820 42 A HN 0.545 nan 8.150 nan 0.000 0.451 43 D N -0.369 120.024 120.400 -0.013 0.000 2.103 43 D HA -0.053 4.588 4.640 0.000 0.000 0.199 43 D C 1.913 178.201 176.300 -0.020 0.000 0.978 43 D CA 0.932 54.923 54.000 -0.015 0.000 0.829 43 D CB -0.394 40.398 40.800 -0.013 0.000 0.981 43 D HN 0.433 nan 8.370 nan 0.000 0.464 44 L N 0.859 122.070 121.223 -0.020 0.000 2.265 44 L HA -0.163 4.177 4.340 0.000 0.000 0.215 44 L C 1.750 178.604 176.870 -0.026 0.000 1.117 44 L CA 0.767 55.593 54.840 -0.025 0.000 0.782 44 L CB -0.117 41.929 42.059 -0.022 0.000 0.914 44 L HN -0.096 nan 8.230 nan 0.000 0.441 45 D N -0.497 119.890 120.400 -0.021 0.000 2.092 45 D HA -0.180 4.460 4.640 0.000 0.000 0.193 45 D C 2.382 178.667 176.300 -0.025 0.000 0.994 45 D CA 1.819 55.807 54.000 -0.021 0.000 0.828 45 D CB -0.247 40.544 40.800 -0.016 0.000 0.963 45 D HN 0.317 nan 8.370 nan 0.000 0.450 46 S N 0.409 116.095 115.700 -0.024 0.000 2.368 46 S HA -0.161 4.309 4.470 0.000 0.000 0.225 46 S C 1.965 176.543 174.600 -0.037 0.000 1.030 46 S CA 0.551 58.736 58.200 -0.026 0.000 0.999 46 S CB -0.703 62.484 63.200 -0.021 0.000 0.844 46 S HN 0.143 nan 8.310 nan 0.000 0.459 47 L N 2.022 123.220 121.223 -0.042 0.000 1.944 47 L HA -0.060 4.280 4.340 0.000 0.000 0.218 47 L C 2.633 179.453 176.870 -0.084 0.000 1.075 47 L CA 1.707 56.510 54.840 -0.061 0.000 0.767 47 L CB -1.261 40.765 42.059 -0.056 0.000 0.890 47 L HN 0.257 nan 8.230 nan 0.000 0.434 48 V N -0.520 119.349 119.914 -0.074 0.000 2.439 48 V HA -0.383 3.737 4.120 0.000 0.000 0.253 48 V C 2.868 178.918 176.094 -0.074 0.000 1.074 48 V CA 2.216 64.468 62.300 -0.079 0.000 1.076 48 V CB -0.489 31.304 31.823 -0.049 0.000 0.664 48 V HN 0.494 nan 8.190 nan 0.000 0.461 49 R N -0.451 120.016 120.500 -0.054 0.000 2.075 49 R HA -0.108 4.233 4.340 0.000 0.000 0.232 49 R C 2.277 178.547 176.300 -0.049 0.000 1.126 49 R CA 1.573 57.648 56.100 -0.041 0.000 0.963 49 R CB -0.265 30.019 30.300 -0.028 0.000 0.858 49 R HN 0.623 nan 8.270 nan 0.000 0.435 50 E N -0.874 119.288 120.200 -0.064 0.000 2.038 50 E HA -0.149 4.201 4.350 0.000 0.000 0.195 50 E C -0.071 176.459 176.600 -0.118 0.000 1.000 50 E CA 1.210 57.569 56.400 -0.068 0.000 0.803 50 E CB 0.098 29.757 29.700 -0.069 0.000 0.750 50 E HN 0.277 nan 8.360 nan 0.000 0.448 51 C N 2.414 121.566 119.300 -0.246 0.000 2.357 51 C HA 0.386 4.846 4.460 0.000 0.000 0.300 51 C C -2.454 172.244 174.990 -0.486 0.000 1.074 51 C CA -2.007 56.629 59.018 -0.638 0.000 1.566 51 C CB -0.327 26.829 27.740 -0.974 0.000 1.791 51 C HN 0.140 nan 8.230 nan 0.000 0.415 52 P HA 0.311 nan 4.420 nan 0.000 0.268 52 P C 1.087 178.450 177.300 0.104 0.000 1.205 52 P CA 1.713 64.810 63.100 -0.004 0.000 0.771 52 P CB 0.515 32.248 31.700 0.055 0.000 0.858 53 G N 2.255 111.091 108.800 0.060 0.000 2.254 53 G HA2 -0.229 3.731 3.960 0.000 0.000 0.225 53 G HA3 -0.229 3.731 3.960 0.000 0.000 0.225 53 G C 0.213 175.147 174.900 0.057 0.000 1.003 53 G CA 0.106 45.256 45.100 0.083 0.000 0.622 53 G HN 0.689 nan 8.290 nan 0.000 0.507 54 I N 0.310 120.892 120.570 0.020 0.000 2.436 54 I HA 0.644 4.814 4.170 0.000 0.000 0.289 54 I C 0.077 176.185 176.117 -0.015 0.000 1.083 54 I CA -0.635 60.664 61.300 -0.001 0.000 1.372 54 I CB 0.560 38.525 38.000 -0.058 0.000 1.408 54 I HN 0.129 nan 8.210 nan 0.000 0.516 55 E N 8.719 128.916 120.200 -0.005 0.000 2.328 55 E HA 0.183 4.533 4.350 0.000 0.000 0.265 55 E C -2.175 174.415 176.600 -0.017 0.000 1.057 55 E CA -1.430 54.964 56.400 -0.011 0.000 0.916 55 E CB 0.118 29.813 29.700 -0.008 0.000 0.993 55 E HN 0.537 nan 8.360 nan 0.000 0.446 56 P HA 0.172 nan 4.420 nan 0.000 0.281 56 P C -0.772 176.516 177.300 -0.020 0.000 1.249 56 P CA -0.446 62.641 63.100 -0.023 0.000 0.810 56 P CB 1.236 32.921 31.700 -0.024 0.000 1.008 57 V N 2.035 121.937 119.914 -0.021 0.000 2.567 57 V HA 0.140 4.261 4.120 0.000 0.000 0.298 57 V C -0.052 176.030 176.094 -0.020 0.000 1.047 57 V CA -0.536 61.751 62.300 -0.021 0.000 0.880 57 V CB 1.941 33.749 31.823 -0.025 0.000 1.009 57 V HN 0.739 nan 8.190 nan 0.000 0.429 58 C N 5.238 124.527 119.300 -0.018 0.000 2.463 58 C HA 0.894 5.354 4.460 0.000 0.000 0.380 58 C C 0.002 174.982 174.990 -0.016 0.000 1.264 58 C CA 0.181 59.190 59.018 -0.015 0.000 2.161 58 C CB 0.551 28.284 27.740 -0.012 0.000 2.515 58 C HN 0.892 nan 8.230 nan 0.000 0.565 59 V N 5.264 125.169 119.914 -0.015 0.000 3.062 59 V HA 0.288 4.408 4.120 0.000 0.000 0.261 59 V C -1.489 174.598 176.094 -0.010 0.000 1.772 59 V CA -0.574 61.717 62.300 -0.015 0.000 0.967 59 V CB 2.007 33.814 31.823 -0.026 0.000 1.331 59 V HN 0.922 nan 8.190 nan 0.000 0.459 60 D N 4.568 124.966 120.400 -0.004 0.000 2.380 60 D HA 0.293 4.934 4.640 0.000 0.000 0.230 60 D C 0.976 177.278 176.300 0.003 0.000 1.154 60 D CA -0.270 53.732 54.000 0.004 0.000 0.859 60 D CB 1.536 42.344 40.800 0.014 0.000 1.045 60 D HN 0.596 nan 8.370 nan 0.000 0.495 61 L N 3.134 124.355 121.223 -0.003 0.000 2.362 61 L HA -0.011 4.329 4.340 0.000 0.000 0.219 61 L C 2.381 179.261 176.870 0.016 0.000 1.134 61 L CA 0.694 55.527 54.840 -0.011 0.000 0.807 61 L CB 0.064 42.112 42.059 -0.019 0.000 0.927 61 L HN 0.487 nan 8.230 nan 0.000 0.447 62 G N -1.411 107.408 108.800 0.033 0.000 2.776 62 G HA2 -0.170 3.790 3.960 0.000 0.000 0.209 62 G HA3 -0.170 3.790 3.960 0.000 0.000 0.209 62 G C 0.349 175.303 174.900 0.091 0.000 1.145 62 G CA 0.004 45.141 45.100 0.062 0.000 0.791 62 G HN 0.204 nan 8.290 nan 0.000 0.530 63 D N -0.442 120.004 120.400 0.077 0.000 2.427 63 D HA 0.040 4.680 4.640 0.000 0.000 0.226 63 D C 0.750 177.130 176.300 0.132 0.000 1.076 63 D CA -1.008 53.054 54.000 0.104 0.000 0.849 63 D CB 0.361 41.200 40.800 0.065 0.000 1.052 63 D HN 0.143 nan 8.370 nan 0.000 0.515 64 W N 4.147 125.454 121.300 0.013 0.000 2.317 64 W HA -0.239 4.421 4.660 0.000 0.000 0.318 64 W C 0.895 177.420 176.519 0.009 0.000 1.227 64 W CA 1.502 58.854 57.345 0.012 0.000 1.269 64 W CB 0.233 29.702 29.460 0.014 0.000 1.155 64 W HN 0.486 nan 8.180 nan 0.000 0.484 65 E N 0.448 120.810 120.200 0.270 0.000 2.047 65 E HA -0.130 4.221 4.350 0.000 0.000 0.191 65 E C 2.359 178.985 176.600 0.044 0.000 0.987 65 E CA 2.030 58.530 56.400 0.167 0.000 0.799 65 E CB -1.009 28.787 29.700 0.159 0.000 0.752 65 E HN 0.215 nan 8.360 nan 0.000 0.449 66 A N 0.103 122.944 122.820 0.035 0.000 2.067 66 A HA -0.111 4.209 4.320 0.000 0.000 0.219 66 A C 2.169 179.731 177.584 -0.037 0.000 1.158 66 A CA 1.682 53.720 52.037 0.003 0.000 0.661 66 A CB -0.538 18.470 19.000 0.012 0.000 0.801 66 A HN 0.221 nan 8.150 nan 0.000 0.452 67 T N -0.964 113.545 114.554 -0.076 0.000 2.939 67 T HA -0.045 4.305 4.350 0.000 0.000 0.254 67 T C 1.858 176.447 174.700 -0.184 0.000 1.041 67 T CA 1.091 63.112 62.100 -0.131 0.000 1.142 67 T CB -0.105 68.660 68.868 -0.172 0.000 0.874 67 T HN 0.708 nan 8.240 nan 0.000 0.452 68 E N 1.392 121.435 120.200 -0.262 0.000 2.085 68 E HA -0.213 4.137 4.350 0.000 0.000 0.194 68 E C 2.295 178.816 176.600 -0.132 0.000 0.994 68 E CA 0.990 57.230 56.400 -0.267 0.000 0.801 68 E CB 0.032 29.565 29.700 -0.278 0.000 0.743 68 E HN 0.279 nan 8.360 nan 0.000 0.453 69 R N -0.045 120.407 120.500 -0.080 0.000 2.312 69 R HA 0.171 4.511 4.340 0.000 0.000 0.205 69 R C 1.403 177.676 176.300 -0.044 0.000 0.904 69 R CA 0.804 56.876 56.100 -0.047 0.000 1.052 69 R CB 0.200 30.488 30.300 -0.020 0.000 1.014 69 R HN 0.131 nan 8.270 nan 0.000 0.503 70 A N 0.740 123.529 122.820 -0.052 0.000 2.178 70 A HA 0.224 4.544 4.320 0.000 0.000 0.211 70 A C 1.586 179.141 177.584 -0.048 0.000 1.157 70 A CA 0.354 52.366 52.037 -0.042 0.000 0.780 70 A CB 0.175 19.151 19.000 -0.040 0.000 0.828 70 A HN 0.329 nan 8.150 nan 0.000 0.476 71 L N -2.644 118.541 121.223 -0.064 0.000 3.174 71 L HA 0.220 4.561 4.340 0.000 0.000 0.283 71 L C 2.199 179.030 176.870 -0.065 0.000 1.187 71 L CA 0.383 55.185 54.840 -0.063 0.000 1.018 71 L CB 0.118 42.131 42.059 -0.077 0.000 1.433 71 L HN 0.326 nan 8.230 nan 0.000 0.593 72 G N 0.849 109.608 108.800 -0.069 0.000 2.507 72 G HA2 -0.289 3.671 3.960 0.000 0.000 0.221 72 G HA3 -0.289 3.671 3.960 0.000 0.000 0.221 72 G C 0.979 175.852 174.900 -0.045 0.000 1.119 72 G CA 1.371 46.434 45.100 -0.063 0.000 0.751 72 G HN 0.452 nan 8.290 nan 0.000 0.574 73 S N -1.154 114.524 115.700 -0.037 0.000 2.327 73 S HA 0.381 4.851 4.470 0.000 0.000 0.203 73 S C 0.358 174.941 174.600 -0.028 0.000 1.326 73 S CA -0.252 57.931 58.200 -0.029 0.000 1.248 73 S CB 1.101 64.287 63.200 -0.022 0.000 1.199 73 S HN 0.113 nan 8.310 nan 0.000 0.422 74 V N 1.956 121.851 119.914 -0.032 0.000 3.630 74 V HA 0.447 4.567 4.120 0.000 0.000 0.273 74 V C 1.292 177.372 176.094 -0.023 0.000 1.248 74 V CA 1.322 63.605 62.300 -0.028 0.000 1.170 74 V CB -0.883 30.921 31.823 -0.032 0.000 0.899 74 V HN 1.239 nan 8.190 nan 0.000 0.457 75 G N 1.586 110.371 108.800 -0.024 0.000 2.642 75 G HA2 -0.177 3.783 3.960 0.000 0.000 0.231 75 G HA3 -0.177 3.783 3.960 0.000 0.000 0.231 75 G C -2.318 172.569 174.900 -0.022 0.000 1.338 75 G CA -0.221 44.867 45.100 -0.021 0.000 0.883 75 G HN 0.449 nan 8.290 nan 0.000 0.570 76 P HA 0.537 nan 4.420 nan 0.000 0.281 76 P C -0.329 176.960 177.300 -0.019 0.000 1.286 76 P CA -0.083 63.005 63.100 -0.020 0.000 0.772 76 P CB 1.502 33.191 31.700 -0.019 0.000 0.862 77 V N 2.887 122.789 119.914 -0.020 0.000 3.019 77 V HA 0.382 4.502 4.120 0.000 0.000 0.317 77 V C -0.052 176.032 176.094 -0.017 0.000 1.094 77 V CA -0.271 62.019 62.300 -0.017 0.000 1.000 77 V CB 2.334 34.145 31.823 -0.019 0.000 1.060 77 V HN 0.431 nan 8.190 nan 0.000 0.443 78 D N 2.074 122.466 120.400 -0.013 0.000 2.415 78 D HA 0.344 4.984 4.640 0.000 0.000 0.269 78 D C -0.711 175.583 176.300 -0.009 0.000 1.099 78 D CA 0.151 54.144 54.000 -0.012 0.000 0.865 78 D CB 0.520 41.313 40.800 -0.012 0.000 1.359 78 D HN 0.387 nan 8.370 nan 0.000 0.506 79 L N 1.130 122.349 121.223 -0.007 0.000 2.431 79 L HA 0.619 4.959 4.340 0.000 0.000 0.266 79 L C -1.603 175.264 176.870 -0.005 0.000 0.978 79 L CA -1.118 53.719 54.840 -0.004 0.000 0.822 79 L CB 2.511 44.570 42.059 -0.000 0.000 1.310 79 L HN -0.126 nan 8.230 nan 0.000 0.409 80 L N 3.076 124.297 121.223 -0.004 0.000 2.408 80 L HA 0.722 5.062 4.340 0.000 0.000 0.268 80 L C -1.160 175.709 176.870 -0.002 0.000 0.986 80 L CA -0.373 54.464 54.840 -0.006 0.000 0.820 80 L CB 2.265 44.317 42.059 -0.012 0.000 1.303 80 L HN 0.317 nan 8.230 nan 0.000 0.411 81 V N 4.461 124.374 119.914 -0.001 0.000 2.275 81 V HA 0.377 4.497 4.120 0.000 0.000 0.272 81 V C -0.180 175.913 176.094 -0.003 0.000 1.028 81 V CA -0.528 61.773 62.300 0.003 0.000 0.810 81 V CB 0.669 32.497 31.823 0.007 0.000 1.043 81 V HN 0.803 nan 8.190 nan 0.000 0.453 82 N N 4.175 122.873 118.700 -0.004 0.000 2.448 82 N HA 0.150 4.890 4.740 0.000 0.000 0.250 82 N C 0.963 176.469 175.510 -0.007 0.000 1.136 82 N CA -0.210 52.834 53.050 -0.009 0.000 0.953 82 N CB 0.306 38.787 38.487 -0.011 0.000 1.251 82 N HN 0.686 nan 8.380 nan 0.000 0.502 83 N N 1.865 120.561 118.700 -0.007 0.000 2.168 83 N HA 0.026 4.766 4.740 0.000 0.000 0.216 83 N C -0.423 175.086 175.510 -0.002 0.000 1.259 83 N CA -0.187 52.862 53.050 -0.002 0.000 0.902 83 N CB 0.521 39.011 38.487 0.004 0.000 1.079 83 N HN 0.363 nan 8.380 nan 0.000 0.507 84 A N 1.285 124.101 122.820 -0.008 0.000 2.524 84 A HA 0.572 4.892 4.320 0.000 0.000 0.250 84 A C 0.025 177.604 177.584 -0.009 0.000 1.078 84 A CA 0.313 52.347 52.037 -0.006 0.000 0.761 84 A CB -0.124 18.870 19.000 -0.010 0.000 1.012 84 A HN 0.452 nan 8.150 nan 0.000 0.500 85 A N 2.383 125.205 122.820 0.003 0.000 2.577 85 A HA 0.594 4.914 4.320 0.000 0.000 0.297 85 A C -1.070 176.536 177.584 0.037 0.000 1.060 85 A CA -0.314 51.724 52.037 0.002 0.000 0.697 85 A CB 0.979 19.974 19.000 -0.009 0.000 1.281 85 A HN 1.640 nan 8.150 nan 0.000 0.402 86 V N 1.054 120.988 119.914 0.034 0.000 2.667 86 V HA 0.827 4.947 4.120 0.000 0.000 0.308 86 V C 0.176 176.340 176.094 0.117 0.000 1.048 86 V CA 0.161 62.495 62.300 0.055 0.000 0.928 86 V CB 1.834 33.672 31.823 0.026 0.000 1.004 86 V HN 1.848 nan 8.190 nan 0.000 0.444 87 A N 6.724 129.604 122.820 0.100 0.000 2.328 87 A HA 0.769 5.089 4.320 0.000 0.000 0.318 87 A C -1.084 176.473 177.584 -0.046 0.000 1.347 87 A CA -0.375 51.716 52.037 0.091 0.000 0.842 87 A CB 0.341 19.242 19.000 -0.166 0.000 1.148 87 A HN 0.734 nan 8.150 nan 0.000 0.499 88 L N 3.675 124.898 121.223 -0.000 0.000 2.277 88 L HA 0.377 4.717 4.340 0.000 0.000 0.284 88 L C -0.567 176.261 176.870 -0.071 0.000 1.028 88 L CA -0.057 54.761 54.840 -0.036 0.000 0.835 88 L CB 1.185 43.253 42.059 0.014 0.000 1.215 88 L HN 0.582 nan 8.230 nan 0.000 0.425 89 L N 4.551 125.682 121.223 -0.153 0.000 2.261 89 L HA 0.437 4.777 4.340 0.000 0.000 0.289 89 L C -0.238 176.587 176.870 -0.075 0.000 1.059 89 L CA -0.162 54.561 54.840 -0.195 0.000 0.816 89 L CB 0.618 42.487 42.059 -0.317 0.000 1.191 89 L HN 0.635 nan 8.230 nan 0.000 0.431 90 Q N 4.423 124.219 119.800 -0.007 0.000 2.331 90 Q HA 0.427 4.767 4.340 0.000 0.000 0.272 90 Q C -2.501 173.546 176.000 0.079 0.000 1.062 90 Q CA -1.985 53.834 55.803 0.027 0.000 0.806 90 Q CB 3.060 31.815 28.738 0.028 0.000 1.312 90 Q HN 0.313 nan 8.270 nan 0.000 0.431 91 P HA -0.069 nan 4.420 nan 0.000 0.269 91 P C -0.207 177.182 177.300 0.147 0.000 1.217 91 P CA 0.020 63.191 63.100 0.119 0.000 0.783 91 P CB 0.471 32.221 31.700 0.083 0.000 0.898 92 F N 1.880 121.872 119.950 0.069 0.000 2.171 92 F HA -0.082 4.445 4.527 0.000 0.000 0.300 92 F C 1.549 177.381 175.800 0.053 0.000 1.090 92 F CA 1.486 59.528 58.000 0.071 0.000 1.293 92 F CB -0.416 38.627 39.000 0.070 0.000 1.013 92 F HN 0.120 nan 8.300 nan 0.000 0.486 93 L N -0.071 121.182 121.223 0.051 0.000 2.650 93 L HA -0.013 4.327 4.340 0.000 0.000 0.235 93 L C 1.162 177.975 176.870 -0.095 0.000 1.149 93 L CA 0.688 55.496 54.840 -0.053 0.000 0.887 93 L CB -0.420 41.673 42.059 0.056 0.000 1.021 93 L HN 0.205 nan 8.230 nan 0.000 0.441 94 E N -1.296 118.851 120.200 -0.089 0.000 2.572 94 E HA 0.115 4.465 4.350 0.000 0.000 0.220 94 E C 0.225 176.778 176.600 -0.078 0.000 0.945 94 E CA -0.192 56.170 56.400 -0.064 0.000 1.070 94 E CB 1.037 30.725 29.700 -0.021 0.000 1.090 94 E HN 0.072 nan 8.360 nan 0.000 0.506 95 V N 2.957 122.795 119.914 -0.126 0.000 2.694 95 V HA -0.020 4.100 4.120 0.000 0.000 0.306 95 V C 0.712 176.766 176.094 -0.066 0.000 1.054 95 V CA 0.723 62.981 62.300 -0.069 0.000 1.161 95 V CB 0.746 32.527 31.823 -0.069 0.000 0.916 95 V HN 0.282 nan 8.190 nan 0.000 0.490 96 T N 1.724 116.279 114.554 0.000 0.000 2.942 96 T HA 0.391 4.742 4.350 0.000 0.000 0.289 96 T C 0.860 175.587 174.700 0.046 0.000 1.044 96 T CA -0.643 61.456 62.100 -0.002 0.000 1.023 96 T CB 1.594 70.465 68.868 0.005 0.000 1.123 96 T HN 0.588 nan 8.240 nan 0.000 0.512 97 K N 0.482 120.890 120.400 0.012 0.000 2.152 97 K HA -0.173 4.148 4.320 0.000 0.000 0.206 97 K C 1.969 178.634 176.600 0.109 0.000 1.048 97 K CA 1.982 58.287 56.287 0.030 0.000 0.933 97 K CB -0.060 32.433 32.500 -0.013 0.000 0.721 97 K HN 0.754 nan 8.250 nan 0.000 0.447 98 E N 0.631 120.881 120.200 0.083 0.000 2.016 98 E HA -0.155 4.195 4.350 0.000 0.000 0.190 98 E C 2.102 178.774 176.600 0.121 0.000 0.985 98 E CA 1.080 57.533 56.400 0.088 0.000 0.802 98 E CB -0.726 29.006 29.700 0.053 0.000 0.762 98 E HN 0.315 nan 8.360 nan 0.000 0.448 99 A N 1.719 124.607 122.820 0.114 0.000 1.869 99 A HA -0.243 4.077 4.320 0.000 0.000 0.218 99 A C 2.182 179.880 177.584 0.190 0.000 1.203 99 A CA 2.084 54.195 52.037 0.123 0.000 0.638 99 A CB -1.348 17.715 19.000 0.106 0.000 0.831 99 A HN 0.322 nan 8.150 nan 0.000 0.450 100 F N 0.941 120.955 119.950 0.106 0.000 2.063 100 F HA -0.279 4.248 4.527 0.000 0.000 0.298 100 F C 1.916 177.849 175.800 0.220 0.000 1.109 100 F CA 2.508 60.613 58.000 0.176 0.000 1.212 100 F CB -0.245 38.797 39.000 0.070 0.000 0.973 100 F HN 0.284 nan 8.300 nan 0.000 0.480 101 D N -0.495 120.102 120.400 0.328 0.000 2.097 101 D HA -0.129 4.511 4.640 0.000 0.000 0.197 101 D C 2.442 178.827 176.300 0.142 0.000 0.984 101 D CA 0.899 55.037 54.000 0.230 0.000 0.826 101 D CB -0.417 40.496 40.800 0.189 0.000 0.973 101 D HN 0.166 nan 8.370 nan 0.000 0.460 102 R N 0.657 121.225 120.500 0.114 0.000 2.073 102 R HA -0.084 4.256 4.340 0.000 0.000 0.234 102 R C 2.198 178.531 176.300 0.054 0.000 1.134 102 R CA 1.243 57.389 56.100 0.077 0.000 0.952 102 R CB -0.263 30.073 30.300 0.061 0.000 0.850 102 R HN 0.091 nan 8.270 nan 0.000 0.433 103 S N 0.508 116.231 115.700 0.039 0.000 2.359 103 S HA -0.155 4.315 4.470 0.000 0.000 0.222 103 S C 1.742 176.263 174.600 -0.132 0.000 1.038 103 S CA 1.636 59.804 58.200 -0.053 0.000 1.051 103 S CB -0.473 62.682 63.200 -0.076 0.000 0.944 103 S HN 0.275 nan 8.310 nan 0.000 0.433 104 F N 1.651 121.479 119.950 -0.203 0.000 2.365 104 F HA 0.011 4.539 4.527 0.000 0.000 0.300 104 F C 2.391 178.149 175.800 -0.069 0.000 1.090 104 F CA 0.688 58.578 58.000 -0.183 0.000 1.408 104 F CB -0.373 38.449 39.000 -0.296 0.000 1.060 104 F HN 0.230 nan 8.300 nan 0.000 0.534 105 E N -0.408 119.868 120.200 0.127 0.000 2.106 105 E HA -0.131 4.219 4.350 0.000 0.000 0.192 105 E C 2.256 178.905 176.600 0.082 0.000 0.984 105 E CA 1.179 57.651 56.400 0.119 0.000 0.806 105 E CB -0.058 29.709 29.700 0.112 0.000 0.750 105 E HN 0.174 nan 8.360 nan 0.000 0.458 106 V N 1.078 121.012 119.914 0.034 0.000 2.426 106 V HA -0.131 3.989 4.120 0.000 0.000 0.242 106 V C 1.899 177.973 176.094 -0.033 0.000 1.036 106 V CA 1.034 63.338 62.300 0.007 0.000 1.044 106 V CB -0.371 31.452 31.823 0.000 0.000 0.688 106 V HN 0.270 nan 8.190 nan 0.000 0.462 107 N N -0.313 118.330 118.700 -0.095 0.000 2.166 107 N HA -0.142 4.598 4.740 0.000 0.000 0.186 107 N C 1.482 176.903 175.510 -0.147 0.000 1.019 107 N CA 1.787 54.728 53.050 -0.181 0.000 0.856 107 N CB 0.270 38.549 38.487 -0.347 0.000 0.993 107 N HN 0.346 nan 8.380 nan 0.000 0.426 108 L N -0.538 120.635 121.223 -0.083 0.000 2.753 108 L HA 0.209 4.550 4.340 0.000 0.000 0.238 108 L C 1.986 178.890 176.870 0.058 0.000 1.028 108 L CA 0.283 55.112 54.840 -0.017 0.000 0.966 108 L CB -0.301 41.761 42.059 0.004 0.000 1.681 108 L HN -0.245 nan 8.230 nan 0.000 0.511 109 R N 0.133 120.697 120.500 0.106 0.000 2.073 109 R HA -0.079 4.261 4.340 0.000 0.000 0.234 109 R C 2.105 178.499 176.300 0.158 0.000 1.134 109 R CA 1.632 57.843 56.100 0.185 0.000 0.952 109 R CB -0.329 30.116 30.300 0.242 0.000 0.850 109 R HN 0.473 nan 8.270 nan 0.000 0.433 110 A N 0.454 123.327 122.820 0.088 0.000 1.873 110 A HA -0.192 4.129 4.320 0.000 0.000 0.218 110 A C 2.267 179.841 177.584 -0.017 0.000 1.193 110 A CA 2.045 54.087 52.037 0.008 0.000 0.629 110 A CB -0.984 18.012 19.000 -0.006 0.000 0.826 110 A HN 0.243 nan 8.150 nan 0.000 0.447 111 V N 0.238 120.152 119.914 0.000 0.000 2.313 111 V HA -0.358 3.762 4.120 0.000 0.000 0.253 111 V C 2.403 178.501 176.094 0.007 0.000 1.070 111 V CA 2.383 64.681 62.300 -0.003 0.000 1.057 111 V CB -0.760 31.063 31.823 0.000 0.000 0.653 111 V HN 0.600 nan 8.190 nan 0.000 0.450 112 I N -1.084 119.511 120.570 0.041 0.000 2.353 112 I HA -0.237 3.933 4.170 0.000 0.000 0.248 112 I C 2.594 178.724 176.117 0.021 0.000 1.119 112 I CA 1.500 62.839 61.300 0.066 0.000 1.417 112 I CB -0.334 37.753 38.000 0.144 0.000 1.078 112 I HN 0.389 nan 8.210 nan 0.000 0.421 113 Q N 0.654 120.419 119.800 -0.058 0.000 1.994 113 Q HA -0.149 4.191 4.340 0.000 0.000 0.198 113 Q C 2.423 178.312 176.000 -0.185 0.000 0.976 113 Q CA 1.825 57.473 55.803 -0.258 0.000 0.828 113 Q CB 0.124 28.491 28.738 -0.618 0.000 0.894 113 Q HN 0.317 nan 8.270 nan 0.000 0.432 114 V N 0.610 120.437 119.914 -0.146 0.000 2.255 114 V HA -0.292 3.828 4.120 0.000 0.000 0.247 114 V C 2.274 178.326 176.094 -0.069 0.000 1.051 114 V CA 2.088 64.325 62.300 -0.106 0.000 1.018 114 V CB -0.890 30.885 31.823 -0.080 0.000 0.641 114 V HN 0.313 nan 8.190 nan 0.000 0.445 115 S N -0.827 114.846 115.700 -0.045 0.000 2.387 115 S HA -0.315 4.155 4.470 0.000 0.000 0.230 115 S C 2.005 176.591 174.600 -0.023 0.000 1.035 115 S CA 1.775 59.961 58.200 -0.023 0.000 1.014 115 S CB -0.368 62.830 63.200 -0.004 0.000 0.836 115 S HN 0.660 nan 8.310 nan 0.000 0.466 116 Q N 0.288 120.071 119.800 -0.028 0.000 2.046 116 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 116 Q C 2.179 178.154 176.000 -0.041 0.000 0.975 116 Q CA 1.187 56.977 55.803 -0.021 0.000 0.836 116 Q CB -0.255 28.480 28.738 -0.005 0.000 0.896 116 Q HN 0.519 nan 8.270 nan 0.000 0.428 117 I N -0.305 120.226 120.570 -0.065 0.000 2.076 117 I HA -0.312 3.858 4.170 0.000 0.000 0.237 117 I C 2.278 178.364 176.117 -0.053 0.000 1.059 117 I CA 1.058 62.318 61.300 -0.066 0.000 1.317 117 I CB -0.413 37.535 38.000 -0.087 0.000 1.037 117 I HN 0.058 nan 8.210 nan 0.000 0.398 118 V N 1.079 120.963 119.914 -0.050 0.000 2.252 118 V HA -0.375 3.745 4.120 0.000 0.000 0.249 118 V C 2.639 178.710 176.094 -0.040 0.000 1.056 118 V CA 2.300 64.576 62.300 -0.040 0.000 1.022 118 V CB -1.059 30.743 31.823 -0.034 0.000 0.641 118 V HN 0.567 nan 8.190 nan 0.000 0.445 119 A N -0.721 122.075 122.820 -0.039 0.000 1.930 119 A HA -0.206 4.114 4.320 0.000 0.000 0.217 119 A C 2.353 179.892 177.584 -0.076 0.000 1.175 119 A CA 1.613 53.621 52.037 -0.048 0.000 0.627 119 A CB -0.521 18.458 19.000 -0.035 0.000 0.815 119 A HN 0.486 nan 8.150 nan 0.000 0.443 120 R N -0.844 119.616 120.500 -0.067 0.000 2.103 120 R HA -0.158 4.182 4.340 0.000 0.000 0.242 120 R C 2.371 178.628 176.300 -0.071 0.000 1.142 120 R CA 1.332 57.387 56.100 -0.075 0.000 0.960 120 R CB -0.673 29.597 30.300 -0.050 0.000 0.858 120 R HN 0.557 nan 8.270 nan 0.000 0.439 121 G N 1.114 109.880 108.800 -0.055 0.000 2.414 121 G HA2 -0.226 3.734 3.960 0.000 0.000 0.215 121 G HA3 -0.226 3.734 3.960 0.000 0.000 0.215 121 G C 1.498 176.369 174.900 -0.049 0.000 1.188 121 G CA 0.356 45.428 45.100 -0.046 0.000 0.783 121 G HN 0.130 nan 8.290 nan 0.000 0.537 122 L N 0.105 121.298 121.223 -0.050 0.000 1.997 122 L HA -0.180 4.160 4.340 0.000 0.000 0.216 122 L C 2.922 179.758 176.870 -0.057 0.000 1.074 122 L CA 1.180 55.994 54.840 -0.044 0.000 0.763 122 L CB -0.420 41.617 42.059 -0.037 0.000 0.890 122 L HN 0.220 nan 8.230 nan 0.000 0.434 123 I N -0.550 119.955 120.570 -0.108 0.000 2.179 123 I HA -0.318 3.852 4.170 0.000 0.000 0.242 123 I C 2.794 178.861 176.117 -0.083 0.000 1.088 123 I CA 1.225 62.433 61.300 -0.153 0.000 1.357 123 I CB -0.440 37.352 38.000 -0.347 0.000 1.051 123 I HN 0.246 nan 8.210 nan 0.000 0.409 124 A N 0.925 123.702 122.820 -0.071 0.000 1.892 124 A HA -0.246 4.074 4.320 0.000 0.000 0.218 124 A C 2.296 179.864 177.584 -0.026 0.000 1.188 124 A CA 1.779 53.791 52.037 -0.042 0.000 0.631 124 A CB -0.675 18.303 19.000 -0.037 0.000 0.822 124 A HN 0.368 nan 8.150 nan 0.000 0.447 125 R N -1.160 119.324 120.500 -0.026 0.000 2.316 125 R HA 0.143 4.483 4.340 0.000 0.000 0.202 125 R C 1.244 177.538 176.300 -0.010 0.000 1.029 125 R CA 0.498 56.588 56.100 -0.017 0.000 1.018 125 R CB -0.387 29.902 30.300 -0.018 0.000 0.888 125 R HN 0.752 nan 8.270 nan 0.000 0.471 126 G N 0.830 109.625 108.800 -0.008 0.000 2.273 126 G HA2 -0.253 3.707 3.960 0.000 0.000 0.280 126 G HA3 -0.253 3.707 3.960 0.000 0.000 0.280 126 G C -0.150 174.757 174.900 0.012 0.000 1.047 126 G CA 0.194 45.299 45.100 0.008 0.000 0.869 126 G HN 0.176 nan 8.290 nan 0.000 0.502 127 V N 1.249 121.165 119.914 0.004 0.000 2.769 127 V HA 0.638 4.758 4.120 0.000 0.000 0.312 127 V C -1.355 174.746 176.094 0.011 0.000 1.061 127 V CA -1.538 60.765 62.300 0.005 0.000 0.931 127 V CB 2.275 34.096 31.823 -0.004 0.000 1.010 127 V HN 0.190 nan 8.190 nan 0.000 0.433 128 P HA 0.373 nan 4.420 nan 0.000 0.272 128 P C -0.111 177.195 177.300 0.010 0.000 1.248 128 P CA 0.305 63.416 63.100 0.019 0.000 0.799 128 P CB 0.748 32.457 31.700 0.016 0.000 0.997 129 G N -2.062 106.744 108.800 0.010 0.000 2.428 129 G HA2 0.609 4.569 3.960 0.000 0.000 0.304 129 G HA3 0.609 4.569 3.960 0.000 0.000 0.304 129 G C -2.205 172.696 174.900 0.002 0.000 1.303 129 G CA 0.003 45.105 45.100 0.002 0.000 0.825 129 G HN 0.633 nan 8.290 nan 0.000 0.484 130 A N -0.747 122.072 122.820 -0.002 0.000 2.594 130 A HA 0.755 5.075 4.320 0.000 0.000 0.296 130 A C -1.408 176.174 177.584 -0.003 0.000 1.056 130 A CA -0.501 51.533 52.037 -0.005 0.000 0.693 130 A CB 0.965 19.955 19.000 -0.017 0.000 1.278 130 A HN 1.151 nan 8.150 nan 0.000 0.408 131 I N 1.157 121.728 120.570 0.001 0.000 2.686 131 I HA 0.578 4.749 4.170 0.000 0.000 0.295 131 I C -1.003 175.119 176.117 0.008 0.000 1.114 131 I CA -1.161 60.141 61.300 0.004 0.000 1.038 131 I CB 2.217 40.221 38.000 0.005 0.000 1.238 131 I HN 0.319 nan 8.210 nan 0.000 0.420 132 V N 4.407 124.327 119.914 0.010 0.000 2.444 132 V HA 0.331 4.451 4.120 0.000 0.000 0.294 132 V C -0.364 175.739 176.094 0.016 0.000 1.022 132 V CA -0.623 61.688 62.300 0.018 0.000 0.850 132 V CB 1.688 33.525 31.823 0.023 0.000 0.992 132 V HN 0.717 nan 8.190 nan 0.000 0.426 133 N N 3.139 121.851 118.700 0.019 0.000 2.437 133 N HA 0.409 5.149 4.740 0.000 0.000 0.259 133 N C -0.605 174.913 175.510 0.014 0.000 0.983 133 N CA -0.647 52.410 53.050 0.011 0.000 0.937 133 N CB 2.170 40.663 38.487 0.010 0.000 1.122 133 N HN 0.442 nan 8.380 nan 0.000 0.499 134 V N 2.183 122.101 119.914 0.007 0.000 2.341 134 V HA 0.008 4.128 4.120 0.000 0.000 0.248 134 V C 0.880 176.976 176.094 0.002 0.000 1.107 134 V CA 0.169 62.476 62.300 0.011 0.000 1.069 134 V CB -0.043 31.787 31.823 0.011 0.000 1.177 134 V HN 0.686 nan 8.190 nan 0.000 0.492 135 S N 3.568 119.278 115.700 0.017 0.000 2.218 135 S HA 0.622 5.092 4.470 0.000 0.000 0.225 135 S C 0.436 175.062 174.600 0.042 0.000 1.243 135 S CA 0.425 58.633 58.200 0.013 0.000 1.057 135 S CB 1.302 64.531 63.200 0.049 0.000 0.985 135 S HN 0.781 nan 8.310 nan 0.000 0.434 136 S N -1.591 114.171 115.700 0.102 0.000 2.615 136 S HA 0.251 4.721 4.470 0.000 0.000 0.268 136 S C 0.098 174.865 174.600 0.278 0.000 1.146 136 S CA 0.001 58.284 58.200 0.138 0.000 0.818 136 S CB 0.802 64.101 63.200 0.166 0.000 1.111 136 S HN 0.753 nan 8.310 nan 0.000 0.465 137 Q N 0.395 120.318 119.800 0.204 0.000 2.172 137 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 137 Q C 2.031 178.332 176.000 0.501 0.000 0.964 137 Q CA 2.106 58.155 55.803 0.409 0.000 0.855 137 Q CB -0.446 28.245 28.738 -0.078 0.000 0.918 137 Q HN 0.816 nan 8.270 nan 0.000 0.444 138 c N 0.738 119.490 118.600 0.254 0.000 2.539 138 c HA 0.196 4.766 4.570 0.000 0.000 0.271 138 c C 2.585 176.783 174.090 0.181 0.000 1.412 138 c CA 0.434 56.891 56.329 0.213 0.000 1.729 138 c CB -1.309 41.339 42.510 0.230 0.000 1.739 138 c HN 0.610 nan 8.230 nan 0.000 0.570 139 S N -0.454 115.359 115.700 0.188 0.000 2.555 139 S HA -0.006 4.464 4.470 0.000 0.000 0.230 139 S C 1.459 176.053 174.600 -0.009 0.000 0.978 139 S CA 1.096 59.348 58.200 0.086 0.000 0.934 139 S CB -0.458 62.802 63.200 0.100 0.000 0.766 139 S HN 0.879 nan 8.310 nan 0.000 0.533 140 Q N -0.549 119.206 119.800 -0.074 0.000 2.040 140 Q HA 0.324 4.664 4.340 0.000 0.000 0.212 140 Q C -0.798 175.075 176.000 -0.212 0.000 0.766 140 Q CA -0.267 55.358 55.803 -0.296 0.000 0.967 140 Q CB 1.029 29.283 28.738 -0.808 0.000 1.202 140 Q HN 0.251 nan 8.270 nan 0.000 0.446 141 R N 0.491 120.991 120.500 -0.000 0.000 2.515 141 R HA 0.606 4.947 4.340 0.000 0.000 0.291 141 R C -0.957 175.426 176.300 0.137 0.000 1.046 141 R CA -0.418 55.748 56.100 0.110 0.000 0.914 141 R CB 1.643 32.140 30.300 0.328 0.000 1.191 141 R HN 0.050 nan 8.270 nan 0.000 0.435 142 A N 2.539 125.422 122.820 0.104 0.000 2.386 142 A HA 0.544 4.864 4.320 0.000 0.000 0.248 142 A C 0.046 177.687 177.584 0.095 0.000 1.082 142 A CA -0.261 51.838 52.037 0.103 0.000 0.789 142 A CB 0.646 19.696 19.000 0.083 0.000 1.025 142 A HN 0.393 nan 8.150 nan 0.000 0.490 143 V N 0.905 120.849 119.914 0.050 0.000 2.823 143 V HA 0.396 4.516 4.120 0.000 0.000 0.312 143 V C 0.442 176.551 176.094 0.024 0.000 1.072 143 V CA -0.723 61.556 62.300 -0.036 0.000 0.937 143 V CB 1.895 33.527 31.823 -0.318 0.000 1.013 143 V HN 0.980 nan 8.190 nan 0.000 0.430 144 T N 3.506 118.095 114.554 0.059 0.000 2.937 144 T HA 0.078 4.428 4.350 0.000 0.000 0.316 144 T C 0.859 175.696 174.700 0.229 0.000 1.079 144 T CA 0.433 62.605 62.100 0.121 0.000 1.131 144 T CB -0.174 68.749 68.868 0.091 0.000 1.000 144 T HN 0.864 nan 8.240 nan 0.000 0.549 145 N N 0.473 119.308 118.700 0.226 0.000 2.753 145 N HA -0.175 4.565 4.740 0.000 0.000 0.251 145 N C -0.228 175.455 175.510 0.288 0.000 1.097 145 N CA 0.983 54.165 53.050 0.220 0.000 0.786 145 N CB -1.265 37.302 38.487 0.132 0.000 1.137 145 N HN 0.728 nan 8.380 nan 0.000 0.566 146 H N -1.617 117.530 119.070 0.127 0.000 2.510 146 H HA 0.369 4.925 4.556 0.000 0.000 0.266 146 H C 1.155 176.617 175.328 0.224 0.000 1.146 146 H CA 0.132 56.280 56.048 0.167 0.000 0.993 146 H CB 0.353 30.223 29.762 0.179 0.000 1.727 146 H HN 0.147 nan 8.280 nan 0.000 0.590 147 S N -0.517 115.383 115.700 0.333 0.000 2.383 147 S HA -0.164 4.306 4.470 0.000 0.000 0.229 147 S C 2.227 177.027 174.600 0.332 0.000 1.030 147 S CA 1.333 59.735 58.200 0.336 0.000 1.002 147 S CB -0.226 63.244 63.200 0.450 0.000 0.829 147 S HN 0.251 nan 8.310 nan 0.000 0.467 148 V N 0.427 120.528 119.914 0.311 0.000 2.346 148 V HA -0.096 4.024 4.120 0.000 0.000 0.244 148 V C 1.974 178.151 176.094 0.137 0.000 1.037 148 V CA 1.470 63.944 62.300 0.290 0.000 1.029 148 V CB -0.630 31.353 31.823 0.268 0.000 0.663 148 V HN 0.512 nan 8.190 nan 0.000 0.454 149 Y N 0.496 120.813 120.300 0.029 0.000 2.053 149 Y HA -0.354 4.196 4.550 0.000 0.000 0.277 149 Y C 2.646 178.547 175.900 0.002 0.000 1.159 149 Y CA 2.383 60.468 58.100 -0.025 0.000 1.125 149 Y CB -0.766 37.704 38.460 0.017 0.000 0.969 149 Y HN 0.274 nan 8.280 nan 0.000 0.492 150 c N -0.293 118.466 118.600 0.265 0.000 2.411 150 c HA -0.187 4.383 4.570 0.000 0.000 0.279 150 c C 2.879 176.989 174.090 0.034 0.000 1.288 150 c CA 1.457 57.876 56.329 0.150 0.000 1.764 150 c CB -1.455 41.187 42.510 0.220 0.000 1.974 150 c HN 0.652 nan 8.230 nan 0.000 0.498 151 S N 1.020 116.767 115.700 0.078 0.000 2.382 151 S HA -0.187 4.283 4.470 0.000 0.000 0.228 151 S C 2.013 176.559 174.600 -0.091 0.000 1.027 151 S CA 2.071 60.347 58.200 0.128 0.000 0.991 151 S CB -0.722 62.717 63.200 0.399 0.000 0.823 151 S HN 0.911 nan 8.310 nan 0.000 0.469 152 T N 0.549 114.797 114.554 -0.510 0.000 2.777 152 T HA -0.001 4.349 4.350 0.000 0.000 0.266 152 T C 1.750 176.217 174.700 -0.388 0.000 1.040 152 T CA 0.822 62.457 62.100 -0.775 0.000 1.141 152 T CB -0.205 68.092 68.868 -0.952 0.000 0.868 152 T HN 0.058 nan 8.240 nan 0.000 0.444 153 K N 1.564 121.757 120.400 -0.346 0.000 2.025 153 K HA 0.146 4.466 4.320 0.000 0.000 0.207 153 K C 2.691 179.239 176.600 -0.086 0.000 1.049 153 K CA 1.511 57.667 56.287 -0.219 0.000 0.933 153 K CB -1.331 31.048 32.500 -0.202 0.000 0.714 153 K HN 0.540 nan 8.250 nan 0.000 0.438 154 G N 0.740 109.511 108.800 -0.048 0.000 2.422 154 G HA2 -0.194 3.766 3.960 0.000 0.000 0.218 154 G HA3 -0.194 3.766 3.960 0.000 0.000 0.218 154 G C 1.665 176.570 174.900 0.008 0.000 1.140 154 G CA 1.093 46.189 45.100 -0.006 0.000 0.775 154 G HN 0.372 nan 8.290 nan 0.000 0.545 155 A N 0.510 123.335 122.820 0.009 0.000 1.898 155 A HA 0.076 4.396 4.320 0.000 0.000 0.216 155 A C 2.316 179.909 177.584 0.016 0.000 1.181 155 A CA 1.565 53.631 52.037 0.049 0.000 0.620 155 A CB -0.466 18.604 19.000 0.117 0.000 0.819 155 A HN 0.372 nan 8.150 nan 0.000 0.442 156 L N 0.507 121.710 121.223 -0.035 0.000 1.989 156 L HA -0.199 4.141 4.340 0.000 0.000 0.211 156 L C 1.650 178.522 176.870 0.003 0.000 1.071 156 L CA 2.590 57.412 54.840 -0.029 0.000 0.749 156 L CB -1.040 40.979 42.059 -0.067 0.000 0.890 156 L HN 0.377 nan 8.230 nan 0.000 0.431 157 D N -1.145 119.261 120.400 0.010 0.000 2.123 157 D HA -0.212 4.428 4.640 0.000 0.000 0.196 157 D C 2.222 178.539 176.300 0.027 0.000 0.992 157 D CA 1.195 55.212 54.000 0.028 0.000 0.833 157 D CB -0.156 40.663 40.800 0.032 0.000 0.954 157 D HN 0.234 nan 8.370 nan 0.000 0.455 158 M N 0.117 119.732 119.600 0.025 0.000 2.254 158 M HA -0.017 4.463 4.480 0.000 0.000 0.265 158 M C 1.991 178.311 176.300 0.033 0.000 1.066 158 M CA 0.555 55.872 55.300 0.028 0.000 1.123 158 M CB -0.684 31.935 32.600 0.031 0.000 1.388 158 M HN 0.080 nan 8.290 nan 0.000 0.425 159 L N 0.150 121.394 121.223 0.035 0.000 2.017 159 L HA -0.135 4.205 4.340 0.000 0.000 0.208 159 L C 2.038 178.928 176.870 0.035 0.000 1.073 159 L CA 2.019 56.882 54.840 0.039 0.000 0.745 159 L CB -1.330 40.754 42.059 0.041 0.000 0.894 159 L HN 0.255 nan 8.230 nan 0.000 0.432 160 T N 0.162 114.734 114.554 0.031 0.000 2.685 160 T HA -0.264 4.087 4.350 0.000 0.000 0.268 160 T C 1.787 176.507 174.700 0.033 0.000 1.034 160 T CA 2.238 64.357 62.100 0.032 0.000 1.149 160 T CB -0.270 68.618 68.868 0.034 0.000 0.860 160 T HN 0.469 nan 8.240 nan 0.000 0.449 161 K N 0.512 120.931 120.400 0.033 0.000 2.228 161 K HA 0.069 4.389 4.320 0.000 0.000 0.202 161 K C 2.332 178.950 176.600 0.030 0.000 1.051 161 K CA 0.643 56.948 56.287 0.031 0.000 0.960 161 K CB -0.136 32.380 32.500 0.028 0.000 0.743 161 K HN 0.233 nan 8.250 nan 0.000 0.458 162 V N 1.632 121.565 119.914 0.032 0.000 2.307 162 V HA -0.231 3.889 4.120 0.000 0.000 0.245 162 V C 2.308 178.425 176.094 0.037 0.000 1.045 162 V CA 1.603 63.923 62.300 0.033 0.000 1.024 162 V CB -0.577 31.268 31.823 0.037 0.000 0.651 162 V HN 0.265 nan 8.190 nan 0.000 0.449 163 M N 0.496 120.119 119.600 0.039 0.000 2.082 163 M HA -0.202 4.278 4.480 0.000 0.000 0.258 163 M C 2.497 178.822 176.300 0.042 0.000 1.069 163 M CA 2.338 57.663 55.300 0.043 0.000 1.102 163 M CB -0.725 31.898 32.600 0.038 0.000 1.336 163 M HN 0.420 nan 8.290 nan 0.000 0.404 164 A N 0.579 123.420 122.820 0.035 0.000 1.873 164 A HA -0.224 4.096 4.320 0.000 0.000 0.218 164 A C 2.129 179.729 177.584 0.028 0.000 1.193 164 A CA 2.061 54.117 52.037 0.031 0.000 0.629 164 A CB -1.014 18.002 19.000 0.028 0.000 0.826 164 A HN 0.508 nan 8.150 nan 0.000 0.447 165 L N -0.405 120.833 121.223 0.025 0.000 2.056 165 L HA -0.101 4.239 4.340 0.000 0.000 0.207 165 L C 2.071 178.950 176.870 0.016 0.000 1.078 165 L CA 2.553 57.403 54.840 0.017 0.000 0.749 165 L CB -0.617 41.452 42.059 0.017 0.000 0.901 165 L HN 0.515 nan 8.230 nan 0.000 0.433 166 E N -0.508 119.711 120.200 0.032 0.000 2.076 166 E HA -0.086 4.264 4.350 0.000 0.000 0.190 166 E C 2.129 178.767 176.600 0.065 0.000 0.979 166 E CA 1.222 57.646 56.400 0.041 0.000 0.807 166 E CB -0.142 29.594 29.700 0.060 0.000 0.761 166 E HN 0.519 nan 8.360 nan 0.000 0.454 167 L N 0.236 121.513 121.223 0.090 0.000 2.554 167 L HA 0.073 4.413 4.340 0.000 0.000 0.226 167 L C 2.301 179.223 176.870 0.087 0.000 1.137 167 L CA 0.242 55.173 54.840 0.150 0.000 0.863 167 L CB -0.336 41.792 42.059 0.115 0.000 0.985 167 L HN 0.178 nan 8.230 nan 0.000 0.451 168 G N 2.048 110.864 108.800 0.026 0.000 2.553 168 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 168 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 168 G C -0.543 174.342 174.900 -0.026 0.000 1.195 168 G CA 0.840 45.942 45.100 0.003 0.000 0.779 168 G HN 0.326 nan 8.290 nan 0.000 0.577 169 P HA 0.008 nan 4.420 nan 0.000 0.242 169 P C 0.402 177.587 177.300 -0.192 0.000 1.197 169 P CA 0.768 63.781 63.100 -0.145 0.000 0.765 169 P CB -0.005 31.573 31.700 -0.204 0.000 0.936 170 H N 0.070 119.143 119.070 0.005 0.000 2.529 170 H HA 0.216 4.772 4.556 0.000 0.000 0.277 170 H C 0.580 175.909 175.328 0.002 0.000 1.004 170 H CA -0.007 56.044 56.048 0.004 0.000 1.167 170 H CB 0.222 29.987 29.762 0.004 0.000 1.445 170 H HN -0.001 nan 8.280 nan 0.000 0.554 171 K N -0.157 120.294 120.400 0.085 0.000 3.088 171 K HA -0.185 4.135 4.320 0.000 0.000 0.273 171 K C -0.542 176.088 176.600 0.050 0.000 1.111 171 K CA 0.450 56.767 56.287 0.051 0.000 0.803 171 K CB -1.941 30.584 32.500 0.042 0.000 1.226 171 K HN 0.264 nan 8.250 nan 0.000 0.485 172 I N 0.463 121.074 120.570 0.068 0.000 2.460 172 I HA 0.320 4.490 4.170 0.000 0.000 0.298 172 I C 0.549 176.685 176.117 0.032 0.000 0.989 172 I CA -0.689 60.638 61.300 0.044 0.000 1.173 172 I CB 1.600 39.628 38.000 0.046 0.000 1.338 172 I HN 0.018 nan 8.210 nan 0.000 0.456 173 R N 3.941 124.451 120.500 0.016 0.000 2.668 173 R HA 0.848 5.188 4.340 0.000 0.000 0.279 173 R C -1.453 174.854 176.300 0.013 0.000 0.976 173 R CA -0.970 55.136 56.100 0.010 0.000 0.978 173 R CB 2.189 32.485 30.300 -0.006 0.000 1.133 173 R HN 0.346 nan 8.270 nan 0.000 0.484 174 V N 1.595 121.520 119.914 0.017 0.000 2.524 174 V HA 0.400 4.520 4.120 0.000 0.000 0.297 174 V C -0.908 175.201 176.094 0.026 0.000 1.035 174 V CA -0.988 61.324 62.300 0.021 0.000 0.867 174 V CB 1.703 33.542 31.823 0.026 0.000 1.004 174 V HN 0.840 nan 8.190 nan 0.000 0.426 175 N N 1.546 120.263 118.700 0.028 0.000 2.357 175 N HA 0.900 5.640 4.740 0.000 0.000 0.284 175 N C -0.797 174.741 175.510 0.046 0.000 1.236 175 N CA -0.486 52.589 53.050 0.042 0.000 0.774 175 N CB 2.373 40.888 38.487 0.046 0.000 1.534 175 N HN 0.958 nan 8.380 nan 0.000 0.478 176 A N 0.224 123.081 122.820 0.061 0.000 2.380 176 A HA 0.784 5.104 4.320 0.000 0.000 0.315 176 A C -1.309 176.319 177.584 0.074 0.000 1.101 176 A CA -0.707 51.367 52.037 0.061 0.000 0.771 176 A CB 1.398 20.436 19.000 0.064 0.000 1.287 176 A HN 0.448 nan 8.150 nan 0.000 0.436 177 V N 1.166 121.116 119.914 0.059 0.000 2.540 177 V HA 0.662 4.782 4.120 0.000 0.000 0.302 177 V C -1.490 174.620 176.094 0.027 0.000 1.035 177 V CA -0.758 61.567 62.300 0.043 0.000 0.873 177 V CB 1.741 33.586 31.823 0.036 0.000 0.992 177 V HN 0.858 nan 8.190 nan 0.000 0.428 178 N N 7.637 126.327 118.700 -0.016 0.000 2.804 178 N HA 0.483 5.223 4.740 0.000 0.000 0.251 178 N C -2.974 172.417 175.510 -0.198 0.000 1.250 178 N CA -1.111 51.916 53.050 -0.037 0.000 0.820 178 N CB 1.665 40.213 38.487 0.102 0.000 1.156 178 N HN 0.547 nan 8.380 nan 0.000 0.512 179 P HA 0.155 nan 4.420 nan 0.000 0.278 179 P C 0.370 177.557 177.300 -0.188 0.000 1.258 179 P CA -0.281 62.724 63.100 -0.158 0.000 0.811 179 P CB 1.164 32.818 31.700 -0.077 0.000 1.063 180 T N -0.203 114.220 114.554 -0.219 0.000 2.889 180 T HA 0.151 4.501 4.350 0.000 0.000 0.340 180 T C 0.129 174.673 174.700 -0.259 0.000 1.145 180 T CA -0.502 61.438 62.100 -0.266 0.000 0.986 180 T CB -0.038 68.696 68.868 -0.223 0.000 1.461 180 T HN 0.106 nan 8.240 nan 0.000 0.541 181 V N 1.896 121.560 119.914 -0.416 0.000 2.694 181 V HA 0.196 4.316 4.120 0.000 0.000 0.306 181 V C 0.026 175.907 176.094 -0.354 0.000 1.054 181 V CA -0.026 61.914 62.300 -0.601 0.000 1.161 181 V CB 0.723 31.735 31.823 -1.352 0.000 0.916 181 V HN 0.568 nan 8.190 nan 0.000 0.490 182 V N 6.417 126.192 119.914 -0.231 0.000 2.417 182 V HA 0.299 4.419 4.120 0.000 0.000 0.291 182 V C 0.432 176.465 176.094 -0.100 0.000 1.024 182 V CA -0.787 61.449 62.300 -0.108 0.000 0.861 182 V CB 1.616 33.416 31.823 -0.040 0.000 0.985 182 V HN 0.758 nan 8.190 nan 0.000 0.436 183 M N 5.063 124.624 119.600 -0.065 0.000 3.763 183 M HA 0.109 4.589 4.480 0.000 0.000 0.183 183 M C 0.842 177.137 176.300 -0.007 0.000 1.544 183 M CA 0.242 55.521 55.300 -0.035 0.000 1.722 183 M CB -1.263 31.340 32.600 0.006 0.000 1.155 183 M HN 0.993 nan 8.290 nan 0.000 0.528 184 T N -3.099 111.450 114.554 -0.008 0.000 2.902 184 T HA 0.368 4.718 4.350 0.000 0.000 0.287 184 T C 1.521 176.224 174.700 0.004 0.000 1.048 184 T CA -0.073 62.028 62.100 0.001 0.000 0.941 184 T CB 0.417 69.287 68.868 0.003 0.000 1.432 184 T HN 0.446 nan 8.240 nan 0.000 0.586 185 S N 0.068 115.770 115.700 0.002 0.000 2.374 185 S HA -0.231 4.239 4.470 0.000 0.000 0.227 185 S C 2.158 176.755 174.600 -0.005 0.000 1.037 185 S CA 1.574 59.773 58.200 -0.002 0.000 1.024 185 S CB -0.931 62.266 63.200 -0.004 0.000 0.861 185 S HN 0.620 nan 8.310 nan 0.000 0.456 186 M N 1.707 121.308 119.600 0.001 0.000 2.077 186 M HA 0.030 4.510 4.480 0.000 0.000 0.261 186 M C 2.414 178.735 176.300 0.035 0.000 1.070 186 M CA 1.776 57.077 55.300 0.001 0.000 1.125 186 M CB -0.803 31.804 32.600 0.012 0.000 1.339 186 M HN 0.519 nan 8.290 nan 0.000 0.409 187 G N -0.887 107.942 108.800 0.049 0.000 2.402 187 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 187 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 187 G C 1.188 176.150 174.900 0.103 0.000 1.162 187 G CA 0.443 45.601 45.100 0.095 0.000 0.777 187 G HN 0.472 nan 8.290 nan 0.000 0.539 188 Q N 0.037 119.858 119.800 0.036 0.000 2.291 188 Q HA 0.509 4.849 4.340 0.000 0.000 0.211 188 Q C 1.842 177.840 176.000 -0.002 0.000 0.925 188 Q CA 0.441 56.258 55.803 0.023 0.000 0.949 188 Q CB 0.159 28.905 28.738 0.014 0.000 1.015 188 Q HN 0.465 nan 8.270 nan 0.000 0.477 189 A N -1.745 121.061 122.820 -0.024 0.000 2.010 189 A HA 0.071 4.391 4.320 0.000 0.000 0.210 189 A C 1.897 179.380 177.584 -0.168 0.000 1.479 189 A CA 0.789 52.777 52.037 -0.082 0.000 0.748 189 A CB -0.185 18.762 19.000 -0.088 0.000 1.125 189 A HN 0.311 nan 8.150 nan 0.000 0.522 190 T N -0.645 113.724 114.554 -0.309 0.000 2.735 190 T HA -0.095 4.255 4.350 0.000 0.000 0.256 190 T C 0.959 175.277 174.700 -0.635 0.000 1.042 190 T CA 1.248 62.960 62.100 -0.648 0.000 1.147 190 T CB -0.380 67.772 68.868 -1.193 0.000 0.865 190 T HN 0.635 nan 8.240 nan 0.000 0.421 191 W N 2.926 124.168 121.300 -0.095 0.000 3.430 191 W HA 0.277 4.938 4.660 0.000 0.000 0.383 191 W C 2.033 178.520 176.519 -0.054 0.000 1.129 191 W CA -0.366 56.920 57.345 -0.099 0.000 1.805 191 W CB -0.906 28.409 29.460 -0.241 0.000 0.966 191 W HN 0.289 nan 8.180 nan 0.000 0.797 192 S N -1.089 114.640 115.700 0.048 0.000 2.357 192 S HA -0.178 4.292 4.470 0.000 0.000 0.221 192 S C 0.891 175.534 174.600 0.071 0.000 1.031 192 S CA 0.720 58.950 58.200 0.050 0.000 0.982 192 S CB -0.508 62.693 63.200 0.001 0.000 0.853 192 S HN 0.323 nan 8.310 nan 0.000 0.458 193 D N 3.504 123.934 120.400 0.050 0.000 2.434 193 D HA 0.112 4.752 4.640 0.000 0.000 0.252 193 D C -1.697 174.677 176.300 0.123 0.000 1.185 193 D CA -1.573 52.471 54.000 0.074 0.000 0.886 193 D CB 1.234 42.067 40.800 0.055 0.000 1.148 193 D HN -0.014 nan 8.370 nan 0.000 0.483 194 P HA -0.208 nan 4.420 nan 0.000 0.213 194 P C 1.193 178.602 177.300 0.183 0.000 1.176 194 P CA 1.507 64.697 63.100 0.150 0.000 0.919 194 P CB -0.080 31.694 31.700 0.123 0.000 0.791 195 H N -0.014 119.108 119.070 0.087 0.000 2.390 195 H HA -0.162 4.394 4.556 0.000 0.000 0.298 195 H C 1.975 177.375 175.328 0.121 0.000 1.106 195 H CA 2.096 58.196 56.048 0.087 0.000 1.297 195 H CB -0.539 29.260 29.762 0.062 0.000 1.375 195 H HN -0.054 nan 8.280 nan 0.000 0.509 196 K N -0.509 119.897 120.400 0.010 0.000 1.991 196 K HA -0.080 4.240 4.320 0.000 0.000 0.212 196 K C 2.233 178.946 176.600 0.188 0.000 1.049 196 K CA 1.525 57.814 56.287 0.004 0.000 0.932 196 K CB -0.314 32.204 32.500 0.030 0.000 0.717 196 K HN 0.366 nan 8.250 nan 0.000 0.441 197 A N 0.647 123.641 122.820 0.290 0.000 2.123 197 A HA -0.044 4.276 4.320 0.000 0.000 0.214 197 A C 1.867 179.651 177.584 0.335 0.000 1.152 197 A CA 0.664 52.977 52.037 0.461 0.000 0.728 197 A CB -0.235 19.071 19.000 0.510 0.000 0.814 197 A HN 0.206 nan 8.150 nan 0.000 0.464 198 K N 0.540 121.053 120.400 0.189 0.000 2.002 198 K HA -0.154 4.166 4.320 0.000 0.000 0.209 198 K C 1.934 178.585 176.600 0.084 0.000 1.048 198 K CA 2.123 58.479 56.287 0.115 0.000 0.930 198 K CB -0.566 32.013 32.500 0.132 0.000 0.714 198 K HN 0.528 nan 8.250 nan 0.000 0.438 199 T N 0.497 115.081 114.554 0.051 0.000 2.849 199 T HA -0.210 4.140 4.350 0.000 0.000 0.270 199 T C 1.803 176.569 174.700 0.111 0.000 1.066 199 T CA 1.600 63.730 62.100 0.049 0.000 1.130 199 T CB -0.228 68.619 68.868 -0.035 0.000 0.864 199 T HN 0.293 nan 8.240 nan 0.000 0.481 200 M N 0.894 120.592 119.600 0.163 0.000 2.193 200 M HA 0.281 4.761 4.480 0.000 0.000 0.265 200 M C 1.955 178.331 176.300 0.127 0.000 1.071 200 M CA 1.369 56.780 55.300 0.185 0.000 1.140 200 M CB -0.544 32.147 32.600 0.152 0.000 1.369 200 M HN 0.140 nan 8.290 nan 0.000 0.423 201 L N 0.301 121.527 121.223 0.004 0.000 2.265 201 L HA -0.163 4.177 4.340 0.000 0.000 0.215 201 L C 1.704 178.521 176.870 -0.088 0.000 1.117 201 L CA 1.213 55.927 54.840 -0.211 0.000 0.782 201 L CB -0.844 40.995 42.059 -0.368 0.000 0.914 201 L HN 0.514 nan 8.230 nan 0.000 0.441 202 N N -0.513 118.180 118.700 -0.011 0.000 2.453 202 N HA -0.109 4.631 4.740 0.000 0.000 0.183 202 N C 1.418 176.928 175.510 0.001 0.000 1.041 202 N CA 0.250 53.298 53.050 -0.003 0.000 0.900 202 N CB 0.164 38.663 38.487 0.021 0.000 0.961 202 N HN 0.236 nan 8.380 nan 0.000 0.443 203 R N 0.538 121.064 120.500 0.045 0.000 2.317 203 R HA 0.205 4.545 4.340 0.000 0.000 0.208 203 R C 0.011 176.333 176.300 0.036 0.000 0.914 203 R CA 0.203 56.311 56.100 0.012 0.000 1.060 203 R CB 0.258 30.595 30.300 0.061 0.000 1.015 203 R HN 0.213 nan 8.270 nan 0.000 0.498 204 I N 1.899 122.492 120.570 0.040 0.000 2.330 204 I HA 0.192 4.362 4.170 0.000 0.000 0.289 204 I C -1.603 174.485 176.117 -0.047 0.000 1.001 204 I CA -2.288 59.022 61.300 0.015 0.000 1.193 204 I CB 2.010 39.993 38.000 -0.030 0.000 1.345 204 I HN -0.273 nan 8.210 nan 0.000 0.461 205 P HA -0.129 nan 4.420 nan 0.000 0.218 205 P C 1.433 178.694 177.300 -0.065 0.000 1.148 205 P CA 1.262 64.330 63.100 -0.052 0.000 0.822 205 P CB 0.211 31.883 31.700 -0.046 0.000 0.784 206 L N -2.177 118.998 121.223 -0.080 0.000 2.610 206 L HA 0.139 4.479 4.340 0.000 0.000 0.232 206 L C 1.368 178.173 176.870 -0.109 0.000 1.149 206 L CA 0.666 55.451 54.840 -0.092 0.000 0.872 206 L CB -1.361 40.631 42.059 -0.112 0.000 0.992 206 L HN 0.132 nan 8.230 nan 0.000 0.447 207 G N 2.064 110.790 108.800 -0.123 0.000 2.321 207 G HA2 -0.316 3.645 3.960 0.000 0.000 0.287 207 G HA3 -0.316 3.645 3.960 0.000 0.000 0.287 207 G C 0.144 174.910 174.900 -0.223 0.000 1.018 207 G CA 1.125 46.133 45.100 -0.154 0.000 0.855 207 G HN 0.617 nan 8.290 nan 0.000 0.507 208 K N -2.061 118.175 120.400 -0.274 0.000 2.575 208 K HA 0.746 5.067 4.320 0.000 0.000 0.279 208 K C -0.689 175.708 176.600 -0.337 0.000 0.969 208 K CA -1.440 54.654 56.287 -0.321 0.000 0.868 208 K CB 0.984 33.395 32.500 -0.147 0.000 1.457 208 K HN -0.073 nan 8.250 nan 0.000 0.426 209 F N 1.142 121.048 119.950 -0.074 0.000 2.375 209 F HA 0.546 5.073 4.527 0.000 0.000 0.313 209 F C 1.017 176.770 175.800 -0.079 0.000 1.176 209 F CA -0.306 57.631 58.000 -0.106 0.000 1.142 209 F CB 0.890 39.829 39.000 -0.103 0.000 1.275 209 F HN 0.784 nan 8.300 nan 0.000 0.544 210 A N 0.747 123.656 122.820 0.149 0.000 2.332 210 A HA 0.488 4.808 4.320 0.000 0.000 0.258 210 A C -0.404 177.313 177.584 0.222 0.000 1.087 210 A CA -0.273 51.842 52.037 0.130 0.000 0.802 210 A CB 0.166 19.192 19.000 0.044 0.000 1.042 210 A HN 0.721 nan 8.150 nan 0.000 0.489 211 E N -0.156 120.277 120.200 0.387 0.000 2.235 211 E HA 0.446 4.796 4.350 0.000 0.000 0.265 211 E C 0.931 177.558 176.600 0.044 0.000 0.940 211 E CA -0.607 55.872 56.400 0.131 0.000 0.819 211 E CB 1.626 31.313 29.700 -0.022 0.000 1.206 211 E HN 0.202 nan 8.360 nan 0.000 0.409 212 V N 1.552 121.463 119.914 -0.005 0.000 2.380 212 V HA -0.290 3.830 4.120 0.000 0.000 0.251 212 V C 2.067 178.137 176.094 -0.039 0.000 1.063 212 V CA 2.315 64.608 62.300 -0.011 0.000 1.055 212 V CB -0.395 31.419 31.823 -0.014 0.000 0.657 212 V HN 0.742 nan 8.190 nan 0.000 0.455 213 E N -0.591 119.537 120.200 -0.119 0.000 2.033 213 E HA -0.287 4.063 4.350 0.000 0.000 0.199 213 E C 2.244 178.763 176.600 -0.135 0.000 1.011 213 E CA 1.890 58.187 56.400 -0.172 0.000 0.815 213 E CB -0.182 29.337 29.700 -0.301 0.000 0.755 213 E HN 0.723 nan 8.360 nan 0.000 0.451 214 H N -0.145 118.917 119.070 -0.013 0.000 2.265 214 H HA -0.170 4.386 4.556 0.000 0.000 0.293 214 H C 2.508 177.823 175.328 -0.021 0.000 1.089 214 H CA 1.972 58.005 56.048 -0.024 0.000 1.244 214 H CB -1.015 28.726 29.762 -0.034 0.000 1.355 214 H HN 0.340 nan 8.280 nan 0.000 0.485 215 V N -0.151 119.831 119.914 0.113 0.000 2.427 215 V HA -0.129 3.991 4.120 0.000 0.000 0.248 215 V C 2.499 178.620 176.094 0.045 0.000 1.051 215 V CA 1.415 63.749 62.300 0.057 0.000 1.048 215 V CB -1.032 30.812 31.823 0.036 0.000 0.666 215 V HN 0.153 nan 8.190 nan 0.000 0.456 216 V N 1.764 121.698 119.914 0.032 0.000 2.407 216 V HA -0.274 3.846 4.120 0.000 0.000 0.248 216 V C 2.493 178.613 176.094 0.044 0.000 1.055 216 V CA 2.776 65.093 62.300 0.029 0.000 1.049 216 V CB -1.347 30.483 31.823 0.011 0.000 0.662 216 V HN 0.670 nan 8.190 nan 0.000 0.455 217 N N 0.093 118.818 118.700 0.041 0.000 2.166 217 N HA -0.116 4.624 4.740 0.000 0.000 0.186 217 N C 1.853 177.420 175.510 0.095 0.000 1.019 217 N CA 1.209 54.292 53.050 0.055 0.000 0.856 217 N CB -0.278 38.228 38.487 0.032 0.000 0.993 217 N HN 0.489 nan 8.380 nan 0.000 0.426 218 A N 0.773 123.644 122.820 0.085 0.000 1.968 218 A HA -0.003 4.317 4.320 0.000 0.000 0.217 218 A C 2.036 179.724 177.584 0.172 0.000 1.169 218 A CA 0.634 52.751 52.037 0.133 0.000 0.638 218 A CB -0.414 18.630 19.000 0.074 0.000 0.812 218 A HN 0.176 nan 8.150 nan 0.000 0.446 219 I N -0.202 120.431 120.570 0.106 0.000 2.142 219 I HA -0.281 3.889 4.170 0.000 0.000 0.240 219 I C 2.407 178.575 176.117 0.086 0.000 1.078 219 I CA 1.282 62.631 61.300 0.082 0.000 1.343 219 I CB -0.545 37.487 38.000 0.053 0.000 1.046 219 I HN 0.289 nan 8.210 nan 0.000 0.405 220 L N 0.006 121.284 121.223 0.092 0.000 1.990 220 L HA -0.281 4.060 4.340 0.000 0.000 0.213 220 L C 2.678 179.612 176.870 0.106 0.000 1.072 220 L CA 1.734 56.625 54.840 0.086 0.000 0.755 220 L CB -0.763 41.347 42.059 0.085 0.000 0.889 220 L HN 0.209 nan 8.230 nan 0.000 0.432 221 F N 0.336 120.293 119.950 0.012 0.000 2.043 221 F HA -0.303 4.224 4.527 0.000 0.000 0.297 221 F C 2.318 178.125 175.800 0.013 0.000 1.121 221 F CA 1.569 59.574 58.000 0.009 0.000 1.199 221 F CB -0.038 38.965 39.000 0.005 0.000 0.968 221 F HN -0.108 nan 8.300 nan 0.000 0.478 222 L N 0.155 121.387 121.223 0.015 0.000 2.275 222 L HA -0.175 4.165 4.340 0.000 0.000 0.215 222 L C 2.293 179.092 176.870 -0.118 0.000 1.119 222 L CA 1.272 56.050 54.840 -0.104 0.000 0.790 222 L CB -1.209 40.877 42.059 0.045 0.000 0.919 222 L HN 0.372 nan 8.230 nan 0.000 0.443 223 L N -0.779 120.406 121.223 -0.063 0.000 2.072 223 L HA -0.075 4.265 4.340 0.000 0.000 0.205 223 L C 1.723 178.550 176.870 -0.073 0.000 1.079 223 L CA 0.241 55.054 54.840 -0.046 0.000 0.752 223 L CB -0.236 41.819 42.059 -0.006 0.000 0.906 223 L HN 0.232 nan 8.230 nan 0.000 0.436 224 S N -0.240 115.399 115.700 -0.102 0.000 2.576 224 S HA -0.094 4.376 4.470 0.000 0.000 0.272 224 S C 0.788 175.292 174.600 -0.160 0.000 1.352 224 S CA -0.417 57.724 58.200 -0.098 0.000 1.021 224 S CB 0.560 63.705 63.200 -0.093 0.000 0.887 224 S HN 0.188 nan 8.310 nan 0.000 0.542 225 D N 1.589 121.940 120.400 -0.082 0.000 2.363 225 D HA 0.059 4.699 4.640 0.000 0.000 0.226 225 D C 1.468 177.689 176.300 -0.132 0.000 1.020 225 D CA 0.130 54.081 54.000 -0.081 0.000 0.892 225 D CB 0.010 40.813 40.800 0.004 0.000 0.900 225 D HN 0.368 nan 8.370 nan 0.000 0.531 226 R N 0.386 120.766 120.500 -0.199 0.000 2.189 226 R HA -0.024 4.316 4.340 0.000 0.000 0.223 226 R C 1.507 177.658 176.300 -0.247 0.000 1.092 226 R CA 0.404 56.400 56.100 -0.174 0.000 0.989 226 R CB -0.714 29.537 30.300 -0.082 0.000 0.876 226 R HN 0.135 nan 8.270 nan 0.000 0.457 227 S N -1.166 114.253 115.700 -0.469 0.000 2.526 227 S HA 0.221 4.691 4.470 0.000 0.000 0.245 227 S C 1.251 175.743 174.600 -0.179 0.000 1.103 227 S CA -0.176 57.787 58.200 -0.395 0.000 1.095 227 S CB 0.614 63.369 63.200 -0.742 0.000 0.826 227 S HN 0.236 nan 8.310 nan 0.000 0.468 228 G N 0.908 109.640 108.800 -0.114 0.000 2.653 228 G HA2 -0.002 3.958 3.960 0.000 0.000 0.212 228 G HA3 -0.002 3.958 3.960 0.000 0.000 0.212 228 G C 0.800 175.681 174.900 -0.031 0.000 1.138 228 G CA 0.437 45.500 45.100 -0.061 0.000 0.782 228 G HN 0.568 nan 8.290 nan 0.000 0.535 229 M N 0.014 119.602 119.600 -0.021 0.000 2.289 229 M HA 0.304 4.784 4.480 0.000 0.000 0.335 229 M C 0.210 176.517 176.300 0.012 0.000 0.961 229 M CA -0.033 55.268 55.300 0.001 0.000 1.018 229 M CB 0.733 33.340 32.600 0.012 0.000 1.678 229 M HN -0.150 nan 8.290 nan 0.000 0.589 230 T N 0.429 114.987 114.554 0.006 0.000 2.733 230 T HA 0.581 4.931 4.350 0.000 0.000 0.294 230 T C -0.475 174.233 174.700 0.013 0.000 0.956 230 T CA -0.132 61.983 62.100 0.026 0.000 0.987 230 T CB 0.844 69.744 68.868 0.053 0.000 0.920 230 T HN 0.219 nan 8.240 nan 0.000 0.470 231 T N 1.496 116.065 114.554 0.025 0.000 3.159 231 T HA 0.516 4.866 4.350 0.000 0.000 0.343 231 T C 0.491 175.210 174.700 0.032 0.000 1.364 231 T CA 0.512 62.626 62.100 0.023 0.000 1.102 231 T CB 0.706 69.583 68.868 0.014 0.000 1.263 231 T HN 0.997 nan 8.240 nan 0.000 0.477 232 G N 2.457 111.278 108.800 0.035 0.000 2.132 232 G HA2 -0.138 3.822 3.960 0.000 0.000 0.228 232 G HA3 -0.138 3.822 3.960 0.000 0.000 0.228 232 G C 0.152 175.081 174.900 0.049 0.000 1.000 232 G CA 0.670 45.793 45.100 0.038 0.000 0.693 232 G HN 1.641 nan 8.290 nan 0.000 0.515 233 S N -0.862 114.874 115.700 0.060 0.000 2.718 233 S HA 0.831 5.301 4.470 0.000 0.000 0.300 233 S C 0.201 174.861 174.600 0.099 0.000 1.117 233 S CA 0.471 58.719 58.200 0.080 0.000 1.002 233 S CB 2.150 65.402 63.200 0.087 0.000 1.092 233 S HN 1.478 nan 8.310 nan 0.000 0.542 234 T N 0.123 114.758 114.554 0.135 0.000 3.327 234 T HA 0.382 4.732 4.350 0.000 0.000 0.373 234 T C -0.285 174.534 174.700 0.199 0.000 1.589 234 T CA -0.516 61.698 62.100 0.191 0.000 1.497 234 T CB -0.377 68.652 68.868 0.269 0.000 1.032 234 T HN 0.640 nan 8.240 nan 0.000 0.640 235 L N 4.956 126.251 121.223 0.119 0.000 2.530 235 L HA 0.293 4.633 4.340 0.000 0.000 0.273 235 L C -1.926 174.923 176.870 -0.035 0.000 1.141 235 L CA -1.903 52.975 54.840 0.064 0.000 0.905 235 L CB 0.750 42.852 42.059 0.071 0.000 1.202 235 L HN 0.343 nan 8.230 nan 0.000 0.473 236 P HA 0.041 nan 4.420 nan 0.000 0.275 236 P C -0.675 176.461 177.300 -0.274 0.000 1.227 236 P CA -0.105 62.750 63.100 -0.410 0.000 0.781 236 P CB 1.451 32.828 31.700 -0.538 0.000 0.906 237 V N 2.331 122.065 119.914 -0.300 0.000 2.719 237 V HA 0.124 4.244 4.120 0.000 0.000 0.330 237 V C 0.399 176.346 176.094 -0.245 0.000 1.224 237 V CA -0.205 61.968 62.300 -0.212 0.000 1.314 237 V CB -0.076 31.679 31.823 -0.114 0.000 1.416 237 V HN 0.552 nan 8.190 nan 0.000 0.651 238 E N 0.063 120.078 120.200 -0.309 0.000 2.660 238 E HA 0.446 4.796 4.350 0.000 0.000 0.216 238 E C 1.358 177.849 176.600 -0.181 0.000 0.986 238 E CA 0.223 56.452 56.400 -0.285 0.000 1.037 238 E CB 0.835 30.267 29.700 -0.448 0.000 1.041 238 E HN 0.504 nan 8.360 nan 0.000 0.480 239 G N 0.573 109.264 108.800 -0.182 0.000 2.225 239 G HA2 -0.163 3.798 3.960 0.000 0.000 0.267 239 G HA3 -0.163 3.798 3.960 0.000 0.000 0.267 239 G C 1.080 175.931 174.900 -0.081 0.000 1.024 239 G CA 0.472 45.489 45.100 -0.139 0.000 0.784 239 G HN 1.332 nan 8.290 nan 0.000 0.507 240 G N -1.831 106.924 108.800 -0.076 0.000 2.194 240 G HA2 -0.201 3.759 3.960 0.000 0.000 0.236 240 G HA3 -0.201 3.759 3.960 0.000 0.000 0.236 240 G C 1.075 176.002 174.900 0.045 0.000 0.987 240 G CA 0.952 46.037 45.100 -0.025 0.000 0.635 240 G HN 1.421 nan 8.290 nan 0.000 0.520 241 F N 0.834 120.729 119.950 -0.091 0.000 2.085 241 F HA -0.121 4.406 4.527 0.000 0.000 0.299 241 F C 2.246 178.145 175.800 0.165 0.000 1.096 241 F CA 2.912 60.911 58.000 -0.002 0.000 1.227 241 F CB -0.124 38.853 39.000 -0.039 0.000 0.983 241 F HN 0.288 nan 8.300 nan 0.000 0.482 242 W N 0.176 121.583 121.300 0.177 0.000 2.611 242 W HA 0.061 4.721 4.660 0.000 0.000 0.251 242 W C 2.360 178.865 176.519 -0.023 0.000 1.265 242 W CA 0.804 58.195 57.345 0.077 0.000 1.295 242 W CB -1.747 27.773 29.460 0.100 0.000 1.129 242 W HN 0.165 nan 8.180 nan 0.000 0.630 243 A N -0.600 122.320 122.820 0.167 0.000 2.072 243 A HA 0.072 4.392 4.320 0.000 0.000 0.216 243 A C 1.124 178.713 177.584 0.009 0.000 1.156 243 A CA 1.324 53.409 52.037 0.079 0.000 0.701 243 A CB -0.638 18.389 19.000 0.046 0.000 0.816 243 A HN 0.185 nan 8.150 nan 0.000 0.458 244 C N 0.000 119.270 119.300 -0.050 0.000 2.653 244 C HA 0.000 4.460 4.460 0.000 0.000 0.325 244 C CA 0.000 58.967 59.018 -0.086 0.000 1.963 244 C CB 0.000 27.689 27.740 -0.084 0.000 2.134 244 C HN 0.000 nan 8.230 nan 0.000 0.568