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 1p4r_1_A DATA FIRST_RESID 4 DATA SEQUENCE GQLALFSVSD KTGLVEFARN LTALGLNLVA SGGTAKALRD AGLAVRDVSE DATA SEQUENCE LTGFPEMLGG RVKTLHPAVH AGILARNIPE DNADMARLDF NLIRVVACNL DATA SEQUENCE YPFVKTVASP GVTVEEAVEQ IDIGGVTLLR AAAKNHARVT VVCEPEDYVV DATA SEQUENCE VSTEMQSSES KDTSLETRRQ LALKAFTHTA QYDEAISDYF RKQYSKGVSQ DATA SEQUENCE MPLRYGMNPH QTPAQLYTLQ PKLPITVLNG APGFINLCDA LNAWQLVKEL DATA SEQUENCE KEALGIPAAA SFKHVSPAGA AVGIPLSEDE AKVCMVYDLY KTLTPISAAY DATA SEQUENCE ARARGADRMS SFGDFVALSD VCDVPTAKII SREVSDGIIA PGYEEEALTI DATA SEQUENCE LSKKKNGNYC VLQMDQSYKP DENEVRTLFG LHLSQKRNNG VVDKSLFSNV DATA SEQUENCE VTKNKDLPES ALRDLIVATI AVKYTQSNSV CYAKNGQVIG IGAGQQSRIH DATA SEQUENCE CTRLAGDKAN YWWLRHHPQV LSMKFKTGVK RAEISNAIDQ YVTGTIGEDE DATA SEQUENCE DLIKWKALFE EVPELLTEAE KKEWVEKLTE VSISSDAFFP FRDNVDRAKR DATA SEQUENCE SGVAYIAAPS GSAADKVVIE ACDELGIILA HTNLRLFHH 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 174.902 174.900 0.004 0.000 0.946 4 G CA 0.000 45.101 45.100 0.002 0.000 0.502 5 Q N 0.579 120.379 119.800 0.001 0.000 2.443 5 Q HA 0.634 4.972 4.340 -0.002 0.000 0.232 5 Q C 0.207 176.204 176.000 -0.004 0.000 1.026 5 Q CA -0.085 55.718 55.803 -0.000 0.000 0.924 5 Q CB 0.851 29.587 28.738 -0.004 0.000 1.256 5 Q HN 0.551 nan 8.270 nan 0.000 0.519 6 L N 1.030 122.249 121.223 -0.007 0.000 2.334 6 L HA 0.788 5.127 4.340 -0.002 0.000 0.272 6 L C -0.790 176.070 176.870 -0.016 0.000 1.020 6 L CA -1.100 53.736 54.840 -0.008 0.000 0.812 6 L CB 1.774 43.826 42.059 -0.012 0.000 1.264 6 L HN 0.649 nan 8.230 nan 0.000 0.439 7 A N 2.769 125.595 122.820 0.011 0.000 2.375 7 A HA 0.591 4.909 4.320 -0.002 0.000 0.291 7 A C -1.257 176.366 177.584 0.064 0.000 1.160 7 A CA -0.393 51.643 52.037 -0.002 0.000 0.747 7 A CB 1.165 20.217 19.000 0.087 0.000 1.170 7 A HN 0.484 nan 8.150 nan 0.000 0.458 8 L N 2.814 123.987 121.223 -0.084 0.000 2.292 8 L HA 0.821 5.159 4.340 -0.002 0.000 0.284 8 L C -1.516 175.261 176.870 -0.154 0.000 1.065 8 L CA -0.253 54.568 54.840 -0.032 0.000 0.806 8 L CB 0.181 42.188 42.059 -0.087 0.000 1.175 8 L HN 0.493 nan 8.230 nan 0.000 0.431 9 F N 3.331 123.258 119.950 -0.037 0.000 2.507 9 F HA 0.621 5.147 4.527 -0.002 0.000 0.325 9 F C 0.282 176.076 175.800 -0.009 0.000 1.116 9 F CA -0.477 57.516 58.000 -0.012 0.000 0.930 9 F CB 2.151 41.139 39.000 -0.021 0.000 1.146 9 F HN 0.435 nan 8.300 nan 0.000 0.447 10 S N 3.090 118.873 115.700 0.138 0.000 2.397 10 S HA 0.541 5.009 4.470 -0.002 0.000 0.190 10 S C -1.475 173.167 174.600 0.071 0.000 1.100 10 S CA -0.552 57.700 58.200 0.086 0.000 1.150 10 S CB 0.131 63.343 63.200 0.020 0.000 1.302 10 S HN 0.589 nan 8.310 nan 0.000 0.417 11 V N 1.863 121.847 119.914 0.117 0.000 2.715 11 V HA 0.767 4.885 4.120 -0.002 0.000 0.310 11 V C 0.759 176.924 176.094 0.118 0.000 1.054 11 V CA -0.504 61.863 62.300 0.111 0.000 0.928 11 V CB 1.707 33.629 31.823 0.166 0.000 1.007 11 V HN 0.468 nan 8.190 nan 0.000 0.437 12 S N 0.924 116.695 115.700 0.119 0.000 2.456 12 S HA 0.087 4.555 4.470 -0.002 0.000 0.224 12 S C 0.540 175.211 174.600 0.118 0.000 1.035 12 S CA 1.010 59.303 58.200 0.154 0.000 0.940 12 S CB -0.110 63.217 63.200 0.213 0.000 0.799 12 S HN 1.045 nan 8.310 nan 0.000 0.508 13 D N 0.949 121.411 120.400 0.104 0.000 2.473 13 D HA 0.318 4.957 4.640 -0.002 0.000 0.226 13 D C 0.313 176.680 176.300 0.111 0.000 1.089 13 D CA -0.266 53.788 54.000 0.089 0.000 0.883 13 D CB 0.781 41.621 40.800 0.067 0.000 1.029 13 D HN -0.225 nan 8.370 nan 0.000 0.517 14 K N 0.947 121.413 120.400 0.110 0.000 2.504 14 K HA 0.061 4.380 4.320 -0.002 0.000 0.195 14 K C 0.437 177.131 176.600 0.157 0.000 1.036 14 K CA 0.204 56.572 56.287 0.134 0.000 0.984 14 K CB -0.219 32.338 32.500 0.094 0.000 0.788 14 K HN 0.353 nan 8.250 nan 0.000 0.488 15 T N 1.310 115.939 114.554 0.126 0.000 2.656 15 T HA 0.058 4.407 4.350 -0.002 0.000 0.258 15 T C 1.320 176.156 174.700 0.227 0.000 1.020 15 T CA 1.353 63.527 62.100 0.123 0.000 1.191 15 T CB -0.206 68.700 68.868 0.065 0.000 1.004 15 T HN 0.643 nan 8.240 nan 0.000 0.498 16 G N 2.781 111.707 108.800 0.209 0.000 2.184 16 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.264 16 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.264 16 G C 0.854 175.914 174.900 0.267 0.000 0.975 16 G CA 0.490 45.766 45.100 0.294 0.000 0.642 16 G HN 0.719 nan 8.290 nan 0.000 0.536 17 L N 1.214 122.567 121.223 0.216 0.000 1.963 17 L HA -0.073 4.266 4.340 -0.002 0.000 0.220 17 L C 2.920 179.771 176.870 -0.032 0.000 1.076 17 L CA 3.109 57.999 54.840 0.083 0.000 0.772 17 L CB -1.061 41.054 42.059 0.093 0.000 0.892 17 L HN 0.369 nan 8.230 nan 0.000 0.435 18 V N 0.218 120.113 119.914 -0.031 0.000 2.282 18 V HA -0.341 3.778 4.120 -0.002 0.000 0.249 18 V C 3.042 179.105 176.094 -0.052 0.000 1.057 18 V CA 2.506 64.760 62.300 -0.075 0.000 1.032 18 V CB -1.786 30.012 31.823 -0.041 0.000 0.645 18 V HN 0.728 nan 8.190 nan 0.000 0.447 19 E N -0.456 119.756 120.200 0.020 0.000 2.058 19 E HA -0.330 4.019 4.350 -0.002 0.000 0.194 19 E C 1.962 178.608 176.600 0.076 0.000 0.997 19 E CA 1.789 58.220 56.400 0.051 0.000 0.801 19 E CB -0.857 28.902 29.700 0.098 0.000 0.746 19 E HN 0.603 nan 8.360 nan 0.000 0.450 20 F N 1.259 121.136 119.950 -0.121 0.000 2.269 20 F HA 0.192 4.717 4.527 -0.002 0.000 0.301 20 F C 2.508 178.252 175.800 -0.093 0.000 1.082 20 F CA 0.865 58.767 58.000 -0.164 0.000 1.360 20 F CB -0.589 38.067 39.000 -0.573 0.000 1.041 20 F HN 0.289 nan 8.300 nan 0.000 0.512 21 A N 1.046 123.716 122.820 -0.250 0.000 1.832 21 A HA -0.163 4.156 4.320 -0.002 0.000 0.214 21 A C 2.426 179.841 177.584 -0.282 0.000 1.200 21 A CA 1.619 53.392 52.037 -0.441 0.000 0.610 21 A CB -0.803 17.876 19.000 -0.534 0.000 0.842 21 A HN 0.362 nan 8.150 nan 0.000 0.444 22 R N -0.136 120.254 120.500 -0.183 0.000 2.134 22 R HA -0.236 4.103 4.340 -0.002 0.000 0.248 22 R C 2.063 178.298 176.300 -0.108 0.000 1.143 22 R CA 1.909 57.936 56.100 -0.122 0.000 0.957 22 R CB -0.903 29.353 30.300 -0.073 0.000 0.867 22 R HN 0.708 nan 8.270 nan 0.000 0.441 23 N N 0.506 119.149 118.700 -0.094 0.000 2.060 23 N HA -0.192 4.547 4.740 -0.002 0.000 0.195 23 N C 1.876 177.318 175.510 -0.113 0.000 1.028 23 N CA 1.175 54.184 53.050 -0.068 0.000 0.861 23 N CB -0.164 38.322 38.487 -0.001 0.000 1.029 23 N HN 0.185 nan 8.380 nan 0.000 0.428 24 L N -0.025 121.069 121.223 -0.214 0.000 2.240 24 L HA -0.071 4.268 4.340 -0.002 0.000 0.211 24 L C 2.289 179.090 176.870 -0.116 0.000 1.106 24 L CA 0.762 55.488 54.840 -0.190 0.000 0.793 24 L CB -0.379 41.519 42.059 -0.267 0.000 0.927 24 L HN 0.182 nan 8.230 nan 0.000 0.446 25 T N 0.033 114.513 114.554 -0.123 0.000 2.737 25 T HA -0.141 4.208 4.350 -0.002 0.000 0.265 25 T C 2.006 176.667 174.700 -0.065 0.000 1.038 25 T CA 1.419 63.464 62.100 -0.092 0.000 1.144 25 T CB -0.110 68.695 68.868 -0.104 0.000 0.866 25 T HN 0.430 nan 8.240 nan 0.000 0.434 26 A N 0.922 123.706 122.820 -0.061 0.000 1.972 26 A HA 0.044 4.363 4.320 -0.002 0.000 0.219 26 A C 1.699 179.264 177.584 -0.032 0.000 1.169 26 A CA 1.083 53.096 52.037 -0.040 0.000 0.635 26 A CB -0.509 18.472 19.000 -0.032 0.000 0.810 26 A HN 0.385 nan 8.150 nan 0.000 0.446 27 L N -0.216 120.985 121.223 -0.038 0.000 2.660 27 L HA 0.267 4.606 4.340 -0.002 0.000 0.238 27 L C 1.377 178.232 176.870 -0.026 0.000 1.161 27 L CA 0.732 55.556 54.840 -0.027 0.000 0.937 27 L CB -0.929 41.114 42.059 -0.026 0.000 1.122 27 L HN 0.544 nan 8.230 nan 0.000 0.435 28 G N 0.300 109.083 108.800 -0.030 0.000 2.324 28 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.292 28 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.292 28 G C -0.185 174.700 174.900 -0.025 0.000 1.079 28 G CA 0.042 45.127 45.100 -0.025 0.000 1.026 28 G HN 0.265 nan 8.290 nan 0.000 0.506 29 L N 0.024 121.226 121.223 -0.034 0.000 2.386 29 L HA 0.454 4.792 4.340 -0.002 0.000 0.271 29 L C -0.178 176.677 176.870 -0.026 0.000 0.993 29 L CA -1.271 53.552 54.840 -0.028 0.000 0.819 29 L CB 1.686 43.724 42.059 -0.035 0.000 1.294 29 L HN 0.119 nan 8.230 nan 0.000 0.414 30 N N 2.891 121.583 118.700 -0.013 0.000 2.514 30 N HA 0.318 5.057 4.740 -0.002 0.000 0.277 30 N C -0.847 174.666 175.510 0.004 0.000 1.126 30 N CA -0.540 52.502 53.050 -0.013 0.000 0.978 30 N CB 1.751 40.233 38.487 -0.007 0.000 1.106 30 N HN 0.222 nan 8.380 nan 0.000 0.461 31 L N 2.502 123.713 121.223 -0.020 0.000 2.259 31 L HA 0.293 4.632 4.340 -0.002 0.000 0.288 31 L C -0.258 176.617 176.870 0.007 0.000 1.051 31 L CA -0.451 54.381 54.840 -0.013 0.000 0.824 31 L CB 0.882 42.847 42.059 -0.157 0.000 1.206 31 L HN 0.204 nan 8.230 nan 0.000 0.429 32 V N 3.067 123.025 119.914 0.073 0.000 2.417 32 V HA 0.938 5.057 4.120 -0.002 0.000 0.291 32 V C 0.196 176.345 176.094 0.092 0.000 1.024 32 V CA -0.471 61.856 62.300 0.046 0.000 0.861 32 V CB 1.279 33.112 31.823 0.017 0.000 0.985 32 V HN 0.849 nan 8.190 nan 0.000 0.436 33 A N 3.519 126.372 122.820 0.054 0.000 2.593 33 A HA 0.918 5.237 4.320 -0.002 0.000 0.290 33 A C -0.202 177.407 177.584 0.040 0.000 1.126 33 A CA -0.383 51.700 52.037 0.076 0.000 0.695 33 A CB 1.816 20.866 19.000 0.082 0.000 1.290 33 A HN 0.918 nan 8.150 nan 0.000 0.414 34 S N -0.299 115.431 115.700 0.050 0.000 2.669 34 S HA 0.538 5.007 4.470 -0.002 0.000 0.270 34 S C 1.453 176.080 174.600 0.045 0.000 1.225 34 S CA 0.012 58.238 58.200 0.043 0.000 0.991 34 S CB 0.828 64.058 63.200 0.050 0.000 0.987 34 S HN 2.123 nan 8.310 nan 0.000 0.552 35 G N 1.253 110.080 108.800 0.046 0.000 2.843 35 G HA2 -0.303 3.655 3.960 -0.002 0.000 0.232 35 G HA3 -0.303 3.655 3.960 -0.002 0.000 0.232 35 G C 1.337 176.261 174.900 0.040 0.000 1.186 35 G CA 1.253 46.378 45.100 0.042 0.000 0.766 35 G HN 1.127 nan 8.290 nan 0.000 0.647 36 G N -1.023 107.809 108.800 0.054 0.000 2.403 36 G HA2 0.003 3.962 3.960 -0.002 0.000 0.216 36 G HA3 0.003 3.962 3.960 -0.002 0.000 0.216 36 G C 1.868 176.794 174.900 0.043 0.000 1.154 36 G CA 1.775 46.904 45.100 0.049 0.000 0.784 36 G HN 0.469 nan 8.290 nan 0.000 0.538 37 T N 1.634 116.221 114.554 0.055 0.000 2.777 37 T HA 0.068 4.417 4.350 -0.002 0.000 0.266 37 T C 2.818 177.520 174.700 0.003 0.000 1.040 37 T CA 1.343 63.473 62.100 0.049 0.000 1.141 37 T CB -0.284 68.641 68.868 0.094 0.000 0.868 37 T HN 0.349 nan 8.240 nan 0.000 0.444 38 A N 2.101 124.924 122.820 0.004 0.000 1.858 38 A HA -0.130 4.188 4.320 -0.002 0.000 0.216 38 A C 2.171 179.739 177.584 -0.028 0.000 1.190 38 A CA 2.192 54.215 52.037 -0.023 0.000 0.617 38 A CB -0.645 18.351 19.000 -0.008 0.000 0.827 38 A HN 0.420 nan 8.150 nan 0.000 0.443 39 K N 0.381 120.776 120.400 -0.009 0.000 2.113 39 K HA -0.114 4.205 4.320 -0.002 0.000 0.208 39 K C 1.809 178.399 176.600 -0.015 0.000 1.047 39 K CA 2.057 58.340 56.287 -0.008 0.000 0.928 39 K CB -0.565 31.938 32.500 0.004 0.000 0.716 39 K HN 0.354 nan 8.250 nan 0.000 0.446 40 A N 0.206 123.018 122.820 -0.014 0.000 1.970 40 A HA 0.051 4.370 4.320 -0.002 0.000 0.216 40 A C 2.118 179.674 177.584 -0.047 0.000 1.170 40 A CA 1.091 53.117 52.037 -0.019 0.000 0.645 40 A CB -0.410 18.589 19.000 -0.002 0.000 0.816 40 A HN 0.321 nan 8.150 nan 0.000 0.447 41 L N -1.303 119.874 121.223 -0.075 0.000 2.291 41 L HA -0.062 4.276 4.340 -0.002 0.000 0.214 41 L C 2.686 179.501 176.870 -0.091 0.000 1.120 41 L CA 0.774 55.542 54.840 -0.120 0.000 0.799 41 L CB -0.244 41.703 42.059 -0.187 0.000 0.925 41 L HN 0.343 nan 8.230 nan 0.000 0.446 42 R N -0.436 120.026 120.500 -0.063 0.000 2.112 42 R HA -0.044 4.294 4.340 -0.002 0.000 0.216 42 R C 1.420 177.697 176.300 -0.039 0.000 1.080 42 R CA 0.756 56.826 56.100 -0.050 0.000 0.996 42 R CB -0.061 30.216 30.300 -0.038 0.000 0.902 42 R HN 0.164 nan 8.270 nan 0.000 0.449 43 D N 0.438 120.819 120.400 -0.031 0.000 2.378 43 D HA -0.055 4.583 4.640 -0.002 0.000 0.222 43 D C 0.474 176.759 176.300 -0.026 0.000 0.980 43 D CA 0.766 54.752 54.000 -0.023 0.000 0.907 43 D CB 0.280 41.071 40.800 -0.015 0.000 0.899 43 D HN 0.241 nan 8.370 nan 0.000 0.527 44 A N -0.180 122.618 122.820 -0.037 0.000 2.631 44 A HA 0.549 4.868 4.320 -0.002 0.000 0.294 44 A C 0.989 178.546 177.584 -0.046 0.000 1.156 44 A CA 0.051 52.065 52.037 -0.038 0.000 0.963 44 A CB -0.302 18.671 19.000 -0.045 0.000 1.202 44 A HN 0.076 nan 8.150 nan 0.000 0.523 45 G N 0.216 108.990 108.800 -0.043 0.000 2.269 45 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.237 45 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.237 45 G C -0.544 174.320 174.900 -0.060 0.000 0.761 45 G CA 0.781 45.854 45.100 -0.045 0.000 1.141 45 G HN 0.871 nan 8.290 nan 0.000 0.319 46 L N 0.677 121.857 121.223 -0.071 0.000 2.549 46 L HA 0.650 4.988 4.340 -0.002 0.000 0.259 46 L C 0.425 177.242 176.870 -0.088 0.000 0.934 46 L CA -0.735 54.049 54.840 -0.093 0.000 0.865 46 L CB 2.140 44.119 42.059 -0.134 0.000 1.352 46 L HN 0.761 nan 8.230 nan 0.000 0.410 47 A N 2.899 125.669 122.820 -0.083 0.000 2.544 47 A HA 0.499 4.818 4.320 -0.002 0.000 0.301 47 A C -0.500 177.035 177.584 -0.082 0.000 1.368 47 A CA -0.067 51.928 52.037 -0.069 0.000 1.045 47 A CB 0.148 19.115 19.000 -0.056 0.000 1.129 47 A HN 0.417 nan 8.150 nan 0.000 0.540 48 V N 4.766 124.634 119.914 -0.077 0.000 2.540 48 V HA 0.549 4.668 4.120 -0.002 0.000 0.302 48 V C -0.173 175.894 176.094 -0.045 0.000 1.035 48 V CA -0.870 61.384 62.300 -0.077 0.000 0.873 48 V CB 1.610 33.370 31.823 -0.105 0.000 0.992 48 V HN 0.940 nan 8.190 nan 0.000 0.428 49 R N 4.577 125.058 120.500 -0.031 0.000 2.368 49 R HA 0.435 4.774 4.340 -0.002 0.000 0.302 49 R C -0.587 175.706 176.300 -0.012 0.000 1.002 49 R CA -0.706 55.383 56.100 -0.019 0.000 0.929 49 R CB 0.881 31.173 30.300 -0.013 0.000 1.073 49 R HN 0.698 nan 8.270 nan 0.000 0.464 50 D N 1.369 121.763 120.400 -0.010 0.000 2.399 50 D HA -0.042 4.597 4.640 -0.002 0.000 0.241 50 D C 1.181 177.476 176.300 -0.008 0.000 1.133 50 D CA 0.080 54.078 54.000 -0.004 0.000 0.890 50 D CB 1.539 42.338 40.800 -0.001 0.000 1.201 50 D HN 0.173 nan 8.370 nan 0.000 0.432 51 V N 2.137 122.047 119.914 -0.007 0.000 2.427 51 V HA -0.240 3.878 4.120 -0.002 0.000 0.248 51 V C 2.471 178.547 176.094 -0.030 0.000 1.051 51 V CA 2.045 64.330 62.300 -0.026 0.000 1.048 51 V CB -0.466 31.343 31.823 -0.024 0.000 0.666 51 V HN 0.636 nan 8.190 nan 0.000 0.456 52 S N 1.989 117.686 115.700 -0.005 0.000 2.370 52 S HA -0.299 4.170 4.470 -0.002 0.000 0.226 52 S C 1.771 176.362 174.600 -0.014 0.000 1.033 52 S CA 1.808 60.011 58.200 0.006 0.000 1.011 52 S CB -0.648 62.566 63.200 0.023 0.000 0.852 52 S HN 0.890 nan 8.310 nan 0.000 0.457 53 E N 0.501 120.692 120.200 -0.014 0.000 2.511 53 E HA 0.113 4.461 4.350 -0.002 0.000 0.196 53 E C 1.707 178.298 176.600 -0.016 0.000 1.066 53 E CA 0.327 56.718 56.400 -0.015 0.000 0.871 53 E CB -0.212 29.482 29.700 -0.010 0.000 0.863 53 E HN 0.540 nan 8.360 nan 0.000 0.520 54 L N 0.870 122.074 121.223 -0.033 0.000 2.515 54 L HA 0.115 4.454 4.340 -0.002 0.000 0.223 54 L C 1.991 178.812 176.870 -0.082 0.000 1.079 54 L CA 1.410 56.229 54.840 -0.035 0.000 0.857 54 L CB 0.410 42.439 42.059 -0.050 0.000 1.050 54 L HN 0.292 nan 8.230 nan 0.000 0.476 55 T N -5.318 109.136 114.554 -0.168 0.000 3.056 55 T HA 0.409 4.758 4.350 -0.002 0.000 0.241 55 T C 1.480 176.054 174.700 -0.211 0.000 1.006 55 T CA 0.495 62.313 62.100 -0.471 0.000 1.115 55 T CB 0.382 68.859 68.868 -0.652 0.000 0.939 55 T HN 0.328 nan 8.240 nan 0.000 0.462 56 G N 0.855 109.625 108.800 -0.049 0.000 2.192 56 G HA2 -0.074 3.884 3.960 -0.002 0.000 0.193 56 G HA3 -0.074 3.884 3.960 -0.002 0.000 0.193 56 G C -0.249 174.549 174.900 -0.169 0.000 0.999 56 G CA -0.461 44.599 45.100 -0.066 0.000 0.659 56 G HN 0.492 nan 8.290 nan 0.000 0.503 57 F N 1.831 121.742 119.950 -0.065 0.000 2.449 57 F HA 0.571 5.097 4.527 -0.002 0.000 0.342 57 F C -2.078 173.719 175.800 -0.006 0.000 1.127 57 F CA -2.482 55.517 58.000 -0.003 0.000 0.975 57 F CB 2.009 41.038 39.000 0.047 0.000 1.146 57 F HN -0.184 nan 8.300 nan 0.000 0.444 58 P HA 0.076 nan 4.420 nan 0.000 0.271 58 P C -0.609 176.764 177.300 0.122 0.000 1.218 58 P CA -0.366 62.790 63.100 0.094 0.000 0.780 58 P CB 0.527 32.261 31.700 0.056 0.000 0.901 59 E N 2.788 123.043 120.200 0.091 0.000 2.558 59 E HA 0.051 4.399 4.350 -0.002 0.000 0.255 59 E C 0.351 177.006 176.600 0.091 0.000 0.968 59 E CA 0.534 56.988 56.400 0.091 0.000 0.939 59 E CB 0.093 29.839 29.700 0.076 0.000 0.921 59 E HN 0.454 nan 8.360 nan 0.000 0.477 60 M N 0.450 120.109 119.600 0.098 0.000 2.788 60 M HA 0.405 4.883 4.480 -0.002 0.000 0.291 60 M C -0.252 176.097 176.300 0.081 0.000 1.213 60 M CA -0.884 54.470 55.300 0.090 0.000 0.768 60 M CB 1.031 33.695 32.600 0.107 0.000 1.766 60 M HN 0.460 nan 8.290 nan 0.000 0.460 61 L N 0.754 122.020 121.223 0.072 0.000 3.742 61 L HA -0.220 4.118 4.340 -0.002 0.000 0.431 61 L C 0.710 177.619 176.870 0.064 0.000 1.220 61 L CA 0.932 55.810 54.840 0.065 0.000 0.863 61 L CB -2.619 39.480 42.059 0.067 0.000 1.751 61 L HN 1.283 nan 8.230 nan 0.000 0.922 62 G N -0.850 107.985 108.800 0.058 0.000 2.298 62 G HA2 0.095 4.054 3.960 -0.002 0.000 0.287 62 G HA3 0.095 4.054 3.960 -0.002 0.000 0.287 62 G C 1.042 175.980 174.900 0.064 0.000 1.075 62 G CA 0.521 45.651 45.100 0.050 0.000 0.960 62 G HN 1.872 nan 8.290 nan 0.000 0.502 63 G N -1.236 107.615 108.800 0.086 0.000 2.153 63 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.252 63 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.252 63 G C 1.160 176.166 174.900 0.177 0.000 0.994 63 G CA 1.281 46.459 45.100 0.129 0.000 0.698 63 G HN 0.940 nan 8.290 nan 0.000 0.521 64 R N -1.172 119.410 120.500 0.136 0.000 2.173 64 R HA 0.270 4.608 4.340 -0.002 0.000 0.208 64 R C 0.445 176.813 176.300 0.113 0.000 1.035 64 R CA 1.119 57.304 56.100 0.143 0.000 1.004 64 R CB 0.510 30.877 30.300 0.111 0.000 0.917 64 R HN 0.347 nan 8.270 nan 0.000 0.462 65 V N 1.466 121.437 119.914 0.094 0.000 2.409 65 V HA 0.230 4.349 4.120 -0.002 0.000 0.290 65 V C 0.001 176.141 176.094 0.077 0.000 1.017 65 V CA -0.469 61.874 62.300 0.070 0.000 0.841 65 V CB 1.714 33.568 31.823 0.051 0.000 1.003 65 V HN 0.169 nan 8.190 nan 0.000 0.426 66 K N 1.678 122.119 120.400 0.069 0.000 2.631 66 K HA 0.120 4.439 4.320 -0.002 0.000 0.200 66 K C 1.179 177.804 176.600 0.042 0.000 1.481 66 K CA 0.817 57.143 56.287 0.065 0.000 1.087 66 K CB 1.142 33.687 32.500 0.074 0.000 1.502 66 K HN 0.688 nan 8.250 nan 0.000 0.560 67 T N -1.028 113.548 114.554 0.038 0.000 3.091 67 T HA 0.335 4.684 4.350 -0.002 0.000 0.277 67 T C 0.392 175.135 174.700 0.072 0.000 0.996 67 T CA -0.361 61.746 62.100 0.011 0.000 0.897 67 T CB -0.046 68.806 68.868 -0.026 0.000 1.109 67 T HN -0.100 nan 8.240 nan 0.000 0.534 68 L N 3.545 124.832 121.223 0.105 0.000 2.384 68 L HA 0.419 4.758 4.340 -0.002 0.000 0.258 68 L C 0.090 177.025 176.870 0.108 0.000 1.266 68 L CA -0.203 54.725 54.840 0.147 0.000 1.162 68 L CB -0.481 41.610 42.059 0.054 0.000 1.375 68 L HN 0.429 nan 8.230 nan 0.000 0.420 69 H N 1.975 121.064 119.070 0.033 0.000 3.038 69 H HA 0.239 4.794 4.556 -0.002 0.000 0.362 69 H C -2.476 172.832 175.328 -0.034 0.000 1.167 69 H CA -1.546 54.470 56.048 -0.054 0.000 1.197 69 H CB 2.908 32.609 29.762 -0.102 0.000 1.840 69 H HN -0.035 nan 8.280 nan 0.000 0.540 70 P HA -0.121 nan 4.420 nan 0.000 0.217 70 P C 1.184 178.305 177.300 -0.299 0.000 1.148 70 P CA 2.215 65.236 63.100 -0.132 0.000 0.828 70 P CB 0.066 31.718 31.700 -0.081 0.000 0.783 71 A N -0.650 122.049 122.820 -0.202 0.000 1.892 71 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 71 A C 2.348 179.584 177.584 -0.580 0.000 1.188 71 A CA 2.139 53.596 52.037 -0.967 0.000 0.631 71 A CB -1.686 17.089 19.000 -0.374 0.000 0.822 71 A HN 0.069 nan 8.150 nan 0.000 0.447 72 V N -0.631 119.093 119.914 -0.317 0.000 2.323 72 V HA -0.175 3.944 4.120 -0.002 0.000 0.244 72 V C 2.354 178.170 176.094 -0.464 0.000 1.041 72 V CA 1.910 63.975 62.300 -0.391 0.000 1.025 72 V CB -0.937 30.611 31.823 -0.457 0.000 0.656 72 V HN 0.667 nan 8.190 nan 0.000 0.451 73 H N -0.271 118.728 119.070 -0.117 0.000 2.502 73 H HA 0.184 4.738 4.556 -0.002 0.000 0.283 73 H C 2.250 177.531 175.328 -0.079 0.000 1.015 73 H CA 1.232 57.228 56.048 -0.086 0.000 1.298 73 H CB -0.047 29.676 29.762 -0.065 0.000 1.411 73 H HN 0.460 nan 8.280 nan 0.000 0.556 74 A N 0.751 123.539 122.820 -0.053 0.000 1.898 74 A HA 0.010 4.329 4.320 -0.002 0.000 0.214 74 A C 2.773 180.343 177.584 -0.024 0.000 1.183 74 A CA 1.159 53.195 52.037 -0.001 0.000 0.622 74 A CB -0.927 18.107 19.000 0.057 0.000 0.824 74 A HN 0.411 nan 8.150 nan 0.000 0.444 75 G N 0.051 108.775 108.800 -0.125 0.000 2.450 75 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.220 75 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.220 75 G C 1.455 176.325 174.900 -0.050 0.000 1.130 75 G CA 1.241 46.293 45.100 -0.081 0.000 0.760 75 G HN 0.492 nan 8.290 nan 0.000 0.557 76 I N -0.275 120.261 120.570 -0.056 0.000 2.429 76 I HA 0.080 4.248 4.170 -0.002 0.000 0.247 76 I C 2.096 178.217 176.117 0.007 0.000 1.099 76 I CA 0.535 61.818 61.300 -0.027 0.000 1.422 76 I CB -0.062 37.925 38.000 -0.022 0.000 1.112 76 I HN 0.042 nan 8.210 nan 0.000 0.430 77 L N 1.107 122.348 121.223 0.030 0.000 2.591 77 L HA 0.221 4.560 4.340 -0.002 0.000 0.228 77 L C 1.061 177.949 176.870 0.030 0.000 1.133 77 L CA -0.444 54.418 54.840 0.036 0.000 0.880 77 L CB -0.380 41.709 42.059 0.051 0.000 1.033 77 L HN 0.085 nan 8.230 nan 0.000 0.450 78 A N 0.894 123.732 122.820 0.029 0.000 2.454 78 A HA 0.419 4.738 4.320 -0.002 0.000 0.260 78 A C 0.236 177.832 177.584 0.020 0.000 1.106 78 A CA -0.075 51.982 52.037 0.034 0.000 0.780 78 A CB 0.127 19.155 19.000 0.047 0.000 1.044 78 A HN 0.297 nan 8.150 nan 0.000 0.498 79 R N 1.612 122.123 120.500 0.017 0.000 2.643 79 R HA 0.234 4.573 4.340 -0.002 0.000 0.272 79 R C 0.184 176.490 176.300 0.009 0.000 0.995 79 R CA -0.765 55.338 56.100 0.006 0.000 1.032 79 R CB 0.813 31.114 30.300 0.001 0.000 1.126 79 R HN 0.808 nan 8.270 nan 0.000 0.505 80 N N 3.940 122.642 118.700 0.004 0.000 2.819 80 N HA 0.069 4.808 4.740 -0.002 0.000 0.284 80 N C -0.958 174.555 175.510 0.005 0.000 1.196 80 N CA 0.210 53.263 53.050 0.006 0.000 1.114 80 N CB -0.215 38.274 38.487 0.003 0.000 1.437 80 N HN 0.437 nan 8.380 nan 0.000 0.518 81 I N -1.198 119.377 120.570 0.009 0.000 2.969 81 I HA 0.501 4.669 4.170 -0.002 0.000 0.307 81 I C -2.239 173.884 176.117 0.010 0.000 1.149 81 I CA -2.425 58.879 61.300 0.008 0.000 1.008 81 I CB 1.903 39.907 38.000 0.007 0.000 1.232 81 I HN -0.118 nan 8.210 nan 0.000 0.435 82 P HA -0.272 nan 4.420 nan 0.000 0.207 82 P C 1.269 178.575 177.300 0.010 0.000 1.115 82 P CA 2.253 65.358 63.100 0.008 0.000 0.956 82 P CB -0.106 31.597 31.700 0.006 0.000 0.774 83 E N 0.100 120.306 120.200 0.010 0.000 2.086 83 E HA -0.278 4.071 4.350 -0.002 0.000 0.205 83 E C 1.707 178.318 176.600 0.018 0.000 1.027 83 E CA 2.135 58.543 56.400 0.012 0.000 0.830 83 E CB -1.770 27.938 29.700 0.012 0.000 0.751 83 E HN 0.270 nan 8.360 nan 0.000 0.456 84 D N 0.955 121.369 120.400 0.022 0.000 2.123 84 D HA -0.104 4.534 4.640 -0.002 0.000 0.196 84 D C 1.838 178.160 176.300 0.036 0.000 0.992 84 D CA 1.164 55.183 54.000 0.032 0.000 0.833 84 D CB -0.233 40.586 40.800 0.031 0.000 0.954 84 D HN 0.189 nan 8.370 nan 0.000 0.455 85 N N 0.258 118.973 118.700 0.026 0.000 2.106 85 N HA -0.107 4.631 4.740 -0.002 0.000 0.188 85 N C 1.781 177.303 175.510 0.020 0.000 1.029 85 N CA 1.186 54.251 53.050 0.025 0.000 0.848 85 N CB -0.360 38.138 38.487 0.018 0.000 1.007 85 N HN 0.126 nan 8.380 nan 0.000 0.423 86 A N 1.698 124.526 122.820 0.013 0.000 1.892 86 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 86 A C 1.877 179.462 177.584 0.002 0.000 1.188 86 A CA 1.968 54.008 52.037 0.005 0.000 0.631 86 A CB -0.617 18.386 19.000 0.004 0.000 0.822 86 A HN 0.156 nan 8.150 nan 0.000 0.447 87 D N -0.628 119.779 120.400 0.013 0.000 2.097 87 D HA -0.129 4.509 4.640 -0.002 0.000 0.195 87 D C 1.944 178.251 176.300 0.012 0.000 0.989 87 D CA 1.277 55.286 54.000 0.014 0.000 0.827 87 D CB -0.309 40.514 40.800 0.037 0.000 0.966 87 D HN 0.269 nan 8.370 nan 0.000 0.456 88 M N 0.328 119.958 119.600 0.049 0.000 2.358 88 M HA -0.005 4.473 4.480 -0.002 0.000 0.264 88 M C 2.044 178.348 176.300 0.007 0.000 1.064 88 M CA 0.511 55.861 55.300 0.083 0.000 1.093 88 M CB -1.054 31.616 32.600 0.116 0.000 1.401 88 M HN -0.023 nan 8.290 nan 0.000 0.440 89 A N 1.252 124.066 122.820 -0.011 0.000 1.840 89 A HA -0.144 4.174 4.320 -0.002 0.000 0.214 89 A C 2.280 179.821 177.584 -0.072 0.000 1.198 89 A CA 1.241 53.261 52.037 -0.029 0.000 0.608 89 A CB -0.483 18.508 19.000 -0.015 0.000 0.839 89 A HN 0.516 nan 8.150 nan 0.000 0.443 90 R N -0.294 120.161 120.500 -0.075 0.000 2.096 90 R HA -0.082 4.256 4.340 -0.002 0.000 0.240 90 R C 1.631 177.824 176.300 -0.178 0.000 1.139 90 R CA 1.475 57.517 56.100 -0.097 0.000 0.952 90 R CB -0.731 29.525 30.300 -0.073 0.000 0.854 90 R HN 0.341 nan 8.270 nan 0.000 0.436 91 L N 1.156 122.206 121.223 -0.289 0.000 2.291 91 L HA -0.053 4.286 4.340 -0.002 0.000 0.214 91 L C 0.142 176.619 176.870 -0.655 0.000 1.120 91 L CA 1.322 55.783 54.840 -0.632 0.000 0.799 91 L CB -1.420 39.989 42.059 -1.083 0.000 0.925 91 L HN 0.346 nan 8.230 nan 0.000 0.446 92 D N -0.835 119.371 120.400 -0.324 0.000 2.716 92 D HA -0.264 4.375 4.640 -0.002 0.000 0.239 92 D C -0.592 175.697 176.300 -0.018 0.000 1.125 92 D CA 0.268 54.186 54.000 -0.137 0.000 0.681 92 D CB -1.025 39.715 40.800 -0.100 0.000 1.070 92 D HN -0.036 nan 8.370 nan 0.000 0.432 93 F N -0.032 119.934 119.950 0.027 0.000 2.421 93 F HA 0.534 5.060 4.527 -0.002 0.000 0.337 93 F C 1.417 177.227 175.800 0.016 0.000 1.105 93 F CA -0.439 57.577 58.000 0.028 0.000 1.049 93 F CB 0.390 39.412 39.000 0.037 0.000 1.139 93 F HN 0.158 nan 8.300 nan 0.000 0.479 94 N N 3.124 121.951 118.700 0.211 0.000 2.483 94 N HA 0.613 5.351 4.740 -0.002 0.000 0.269 94 N C -0.445 175.106 175.510 0.068 0.000 1.209 94 N CA -0.648 52.464 53.050 0.103 0.000 0.969 94 N CB 0.578 39.103 38.487 0.064 0.000 1.173 94 N HN 0.619 nan 8.380 nan 0.000 0.475 95 L N 0.468 121.716 121.223 0.042 0.000 2.375 95 L HA 0.481 4.820 4.340 -0.002 0.000 0.271 95 L C 0.054 176.919 176.870 -0.008 0.000 1.107 95 L CA -0.358 54.493 54.840 0.018 0.000 0.806 95 L CB 1.011 43.081 42.059 0.019 0.000 1.146 95 L HN 0.599 nan 8.230 nan 0.000 0.447 96 I N 3.099 123.652 120.570 -0.028 0.000 2.330 96 I HA 0.259 4.428 4.170 -0.002 0.000 0.289 96 I C 0.874 176.968 176.117 -0.038 0.000 1.001 96 I CA -0.305 60.968 61.300 -0.044 0.000 1.193 96 I CB 1.735 39.691 38.000 -0.074 0.000 1.345 96 I HN 0.703 nan 8.210 nan 0.000 0.461 97 R N 4.135 124.614 120.500 -0.035 0.000 2.128 97 R HA 0.223 4.562 4.340 -0.002 0.000 0.211 97 R C -0.086 176.192 176.300 -0.037 0.000 1.067 97 R CA 0.820 56.903 56.100 -0.027 0.000 1.010 97 R CB 0.667 30.956 30.300 -0.019 0.000 0.922 97 R HN 0.454 nan 8.270 nan 0.000 0.457 98 V N 1.241 121.116 119.914 -0.066 0.000 2.656 98 V HA 0.364 4.483 4.120 -0.002 0.000 0.307 98 V C -0.779 175.216 176.094 -0.167 0.000 1.051 98 V CA -0.804 61.443 62.300 -0.089 0.000 0.893 98 V CB 2.164 33.932 31.823 -0.092 0.000 0.999 98 V HN -0.199 nan 8.190 nan 0.000 0.426 99 V N 3.497 123.318 119.914 -0.154 0.000 2.380 99 V HA 0.721 4.840 4.120 -0.002 0.000 0.286 99 V C 0.208 176.184 176.094 -0.197 0.000 1.015 99 V CA -0.489 61.695 62.300 -0.193 0.000 0.834 99 V CB 1.587 33.330 31.823 -0.133 0.000 1.009 99 V HN 0.998 nan 8.190 nan 0.000 0.428 100 A N 4.089 126.719 122.820 -0.316 0.000 2.249 100 A HA 0.785 5.104 4.320 -0.002 0.000 0.314 100 A C -0.396 177.138 177.584 -0.084 0.000 1.290 100 A CA -0.394 51.545 52.037 -0.163 0.000 0.893 100 A CB 0.885 19.747 19.000 -0.229 0.000 1.165 100 A HN 1.170 nan 8.150 nan 0.000 0.530 101 C N 4.545 123.808 119.300 -0.062 0.000 3.113 101 C HA 0.686 5.144 4.460 -0.002 0.000 0.376 101 C C -1.628 173.292 174.990 -0.116 0.000 1.077 101 C CA -0.882 58.096 59.018 -0.067 0.000 1.253 101 C CB 1.021 28.700 27.740 -0.101 0.000 1.637 101 C HN 0.957 nan 8.230 nan 0.000 0.535 102 N N 4.696 123.350 118.700 -0.078 0.000 2.380 102 N HA 0.714 5.453 4.740 -0.002 0.000 0.290 102 N C -1.163 174.307 175.510 -0.067 0.000 1.236 102 N CA -0.581 52.414 53.050 -0.092 0.000 0.780 102 N CB 1.476 39.944 38.487 -0.030 0.000 1.438 102 N HN 0.685 nan 8.380 nan 0.000 0.491 103 L N -0.145 121.045 121.223 -0.054 0.000 2.416 103 L HA 0.423 4.762 4.340 -0.002 0.000 0.263 103 L C -0.180 176.737 176.870 0.078 0.000 1.065 103 L CA -1.139 53.605 54.840 -0.160 0.000 0.798 103 L CB 0.138 41.859 42.059 -0.563 0.000 1.267 103 L HN 0.361 nan 8.230 nan 0.000 0.467 104 Y N 1.465 121.823 120.300 0.098 0.000 2.811 104 Y HA 0.003 4.552 4.550 -0.002 0.000 0.334 104 Y C -1.560 174.492 175.900 0.254 0.000 1.247 104 Y CA -2.261 55.944 58.100 0.175 0.000 1.526 104 Y CB -0.606 37.978 38.460 0.207 0.000 1.284 104 Y HN 0.280 nan 8.280 nan 0.000 0.586 105 P HA -0.113 nan 4.420 nan 0.000 0.235 105 P C 0.822 178.228 177.300 0.177 0.000 1.670 105 P CA 0.417 63.645 63.100 0.214 0.000 1.017 105 P CB -0.782 30.983 31.700 0.108 0.000 1.945 106 F N 2.388 122.414 119.950 0.126 0.000 2.051 106 F HA -0.234 4.292 4.527 -0.002 0.000 0.296 106 F C 2.106 177.808 175.800 -0.164 0.000 1.122 106 F CA 1.637 59.584 58.000 -0.087 0.000 1.201 106 F CB -0.696 38.123 39.000 -0.302 0.000 0.978 106 F HN -0.119 nan 8.300 nan 0.000 0.472 107 V N 1.047 120.970 119.914 0.016 0.000 2.252 107 V HA -0.352 3.766 4.120 -0.002 0.000 0.249 107 V C 2.535 178.519 176.094 -0.183 0.000 1.056 107 V CA 2.233 64.469 62.300 -0.106 0.000 1.022 107 V CB -0.793 31.053 31.823 0.038 0.000 0.641 107 V HN 0.261 nan 8.190 nan 0.000 0.445 108 K N -0.089 120.255 120.400 -0.094 0.000 2.152 108 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 108 K C 2.179 178.682 176.600 -0.163 0.000 1.048 108 K CA 1.843 58.074 56.287 -0.093 0.000 0.933 108 K CB -0.757 31.720 32.500 -0.038 0.000 0.721 108 K HN 0.560 nan 8.250 nan 0.000 0.447 109 T N 1.407 115.817 114.554 -0.240 0.000 2.737 109 T HA -0.089 4.260 4.350 -0.002 0.000 0.265 109 T C 1.986 176.438 174.700 -0.413 0.000 1.038 109 T CA 1.619 63.537 62.100 -0.304 0.000 1.144 109 T CB -0.295 68.372 68.868 -0.336 0.000 0.866 109 T HN 0.177 nan 8.240 nan 0.000 0.434 110 V N 0.281 119.794 119.914 -0.668 0.000 3.078 110 V HA 0.215 4.334 4.120 -0.002 0.000 0.265 110 V C 2.278 178.194 176.094 -0.296 0.000 1.122 110 V CA 1.162 63.081 62.300 -0.636 0.000 1.141 110 V CB -1.359 29.855 31.823 -1.015 0.000 0.735 110 V HN 0.420 nan 8.190 nan 0.000 0.498 111 A N -0.271 122.407 122.820 -0.236 0.000 2.195 111 A HA 0.314 4.632 4.320 -0.002 0.000 0.210 111 A C 1.524 179.048 177.584 -0.100 0.000 1.165 111 A CA 0.439 52.398 52.037 -0.131 0.000 0.806 111 A CB -0.249 18.688 19.000 -0.105 0.000 0.847 111 A HN 0.502 nan 8.150 nan 0.000 0.482 112 S N 1.561 117.189 115.700 -0.120 0.000 2.579 112 S HA 0.346 4.815 4.470 -0.002 0.000 0.275 112 S C -2.476 172.084 174.600 -0.066 0.000 1.345 112 S CA -0.584 57.564 58.200 -0.087 0.000 1.031 112 S CB 0.194 63.336 63.200 -0.096 0.000 0.892 112 S HN 0.216 nan 8.310 nan 0.000 0.529 113 P HA 0.174 nan 4.420 nan 0.000 0.263 113 P C 0.774 178.056 177.300 -0.031 0.000 1.195 113 P CA 0.633 63.713 63.100 -0.033 0.000 0.762 113 P CB 0.023 31.708 31.700 -0.025 0.000 0.799 114 G N 2.318 111.104 108.800 -0.023 0.000 2.212 114 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.267 114 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.267 114 G C 0.410 175.299 174.900 -0.018 0.000 1.002 114 G CA 0.109 45.199 45.100 -0.016 0.000 0.729 114 G HN 0.638 nan 8.290 nan 0.000 0.517 115 V N 1.441 121.334 119.914 -0.036 0.000 2.788 115 V HA 0.478 4.597 4.120 -0.002 0.000 0.307 115 V C 1.340 177.427 176.094 -0.012 0.000 1.069 115 V CA 1.085 63.356 62.300 -0.048 0.000 1.173 115 V CB 0.894 32.653 31.823 -0.107 0.000 0.925 115 V HN 0.989 nan 8.190 nan 0.000 0.492 116 T N 3.148 117.702 114.554 -0.001 0.000 2.944 116 T HA 0.415 4.764 4.350 -0.002 0.000 0.284 116 T C 0.994 175.746 174.700 0.086 0.000 1.010 116 T CA -0.153 61.973 62.100 0.045 0.000 1.025 116 T CB 1.551 70.445 68.868 0.043 0.000 1.079 116 T HN 0.382 nan 8.240 nan 0.000 0.516 117 V N 1.276 121.283 119.914 0.155 0.000 2.343 117 V HA -0.115 4.004 4.120 -0.002 0.000 0.247 117 V C 2.719 178.941 176.094 0.213 0.000 1.051 117 V CA 1.976 64.430 62.300 0.256 0.000 1.036 117 V CB -1.121 30.869 31.823 0.278 0.000 0.654 117 V HN 0.859 nan 8.190 nan 0.000 0.451 118 E N 0.422 120.713 120.200 0.153 0.000 2.058 118 E HA -0.215 4.134 4.350 -0.002 0.000 0.194 118 E C 2.201 178.850 176.600 0.082 0.000 0.997 118 E CA 1.517 57.991 56.400 0.124 0.000 0.801 118 E CB -0.334 29.418 29.700 0.087 0.000 0.746 118 E HN 0.679 nan 8.360 nan 0.000 0.450 119 E N 0.095 120.319 120.200 0.039 0.000 2.153 119 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 119 E C 1.965 178.533 176.600 -0.053 0.000 0.988 119 E CA 0.874 57.266 56.400 -0.013 0.000 0.811 119 E CB -0.130 29.547 29.700 -0.038 0.000 0.746 119 E HN 0.276 nan 8.360 nan 0.000 0.466 120 A N 0.871 123.644 122.820 -0.079 0.000 1.855 120 A HA -0.135 4.184 4.320 -0.002 0.000 0.215 120 A C 2.499 180.103 177.584 0.034 0.000 1.191 120 A CA 1.046 52.941 52.037 -0.236 0.000 0.613 120 A CB -0.774 17.934 19.000 -0.487 0.000 0.829 120 A HN 0.122 nan 8.150 nan 0.000 0.442 121 V N 0.157 120.165 119.914 0.156 0.000 2.282 121 V HA -0.265 3.854 4.120 -0.002 0.000 0.249 121 V C 2.620 178.822 176.094 0.179 0.000 1.057 121 V CA 2.533 64.980 62.300 0.244 0.000 1.032 121 V CB -0.699 31.291 31.823 0.279 0.000 0.645 121 V HN 0.624 nan 8.190 nan 0.000 0.447 122 E N -0.290 119.974 120.200 0.107 0.000 2.267 122 E HA -0.176 4.172 4.350 -0.002 0.000 0.197 122 E C 2.033 178.651 176.600 0.030 0.000 0.998 122 E CA 0.831 57.266 56.400 0.057 0.000 0.830 122 E CB -0.156 29.546 29.700 0.003 0.000 0.751 122 E HN 0.503 nan 8.360 nan 0.000 0.491 123 Q N -0.439 119.409 119.800 0.080 0.000 2.320 123 Q HA 0.168 4.507 4.340 -0.002 0.000 0.201 123 Q C -0.059 176.191 176.000 0.417 0.000 0.910 123 Q CA 0.023 55.908 55.803 0.137 0.000 0.946 123 Q CB 0.269 29.056 28.738 0.082 0.000 1.062 123 Q HN 0.338 nan 8.270 nan 0.000 0.503 124 I N 1.891 122.676 120.570 0.359 0.000 2.294 124 I HA 0.027 4.195 4.170 -0.002 0.000 0.295 124 I C 0.448 176.819 176.117 0.424 0.000 1.098 124 I CA -0.351 61.117 61.300 0.281 0.000 1.277 124 I CB 0.408 38.481 38.000 0.122 0.000 1.434 124 I HN -0.173 nan 8.210 nan 0.000 0.498 125 D N 6.841 127.542 120.400 0.501 0.000 2.401 125 D HA 0.049 4.688 4.640 -0.002 0.000 0.254 125 D C 0.631 176.973 176.300 0.069 0.000 1.192 125 D CA 0.102 54.160 54.000 0.097 0.000 0.885 125 D CB 1.284 41.947 40.800 -0.227 0.000 1.147 125 D HN 0.333 nan 8.370 nan 0.000 0.478 126 I N 3.273 123.848 120.570 0.008 0.000 2.962 126 I HA 0.024 4.193 4.170 -0.002 0.000 0.246 126 I C 2.394 178.492 176.117 -0.031 0.000 1.091 126 I CA 0.494 61.806 61.300 0.021 0.000 1.469 126 I CB -1.418 36.616 38.000 0.056 0.000 1.324 126 I HN 0.523 nan 8.210 nan 0.000 0.461 127 G N 1.014 109.789 108.800 -0.041 0.000 2.440 127 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.218 127 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.218 127 G C 1.677 176.548 174.900 -0.050 0.000 1.154 127 G CA 1.008 46.098 45.100 -0.017 0.000 0.767 127 G HN 0.477 nan 8.290 nan 0.000 0.552 128 G N 0.473 109.182 108.800 -0.152 0.000 2.446 128 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.217 128 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.217 128 G C 1.799 176.612 174.900 -0.144 0.000 1.168 128 G CA 1.254 46.251 45.100 -0.172 0.000 0.771 128 G HN 0.318 nan 8.290 nan 0.000 0.551 129 V N 1.036 120.859 119.914 -0.152 0.000 2.324 129 V HA -0.213 3.906 4.120 -0.002 0.000 0.250 129 V C 3.170 179.224 176.094 -0.067 0.000 1.060 129 V CA 2.426 64.657 62.300 -0.114 0.000 1.042 129 V CB -0.878 30.911 31.823 -0.055 0.000 0.650 129 V HN 0.420 nan 8.190 nan 0.000 0.450 130 T N 0.010 114.538 114.554 -0.044 0.000 2.867 130 T HA -0.045 4.304 4.350 -0.002 0.000 0.268 130 T C 1.837 176.556 174.700 0.032 0.000 1.057 130 T CA 1.136 63.212 62.100 -0.040 0.000 1.136 130 T CB -0.186 68.617 68.868 -0.108 0.000 0.874 130 T HN 0.302 nan 8.240 nan 0.000 0.466 131 L N 0.293 121.548 121.223 0.054 0.000 2.027 131 L HA -0.026 4.312 4.340 -0.002 0.000 0.206 131 L C 2.460 179.297 176.870 -0.055 0.000 1.074 131 L CA 1.216 56.080 54.840 0.040 0.000 0.745 131 L CB -0.561 41.478 42.059 -0.033 0.000 0.898 131 L HN 0.250 nan 8.230 nan 0.000 0.433 132 L N -0.681 120.473 121.223 -0.115 0.000 2.017 132 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 132 L C 2.875 179.576 176.870 -0.283 0.000 1.073 132 L CA 1.337 56.062 54.840 -0.193 0.000 0.745 132 L CB -0.507 41.431 42.059 -0.201 0.000 0.894 132 L HN 0.204 nan 8.230 nan 0.000 0.432 133 R N -0.081 120.275 120.500 -0.240 0.000 2.081 133 R HA -0.116 4.222 4.340 -0.002 0.000 0.235 133 R C 2.418 178.629 176.300 -0.149 0.000 1.131 133 R CA 1.301 57.222 56.100 -0.298 0.000 0.960 133 R CB -0.535 29.763 30.300 -0.004 0.000 0.856 133 R HN 0.351 nan 8.270 nan 0.000 0.436 134 A N 1.439 124.232 122.820 -0.045 0.000 1.898 134 A HA -0.075 4.243 4.320 -0.002 0.000 0.216 134 A C 2.398 179.982 177.584 0.000 0.000 1.181 134 A CA 1.609 53.661 52.037 0.025 0.000 0.620 134 A CB -0.586 18.477 19.000 0.104 0.000 0.819 134 A HN 0.385 nan 8.150 nan 0.000 0.442 135 A N -0.150 122.639 122.820 -0.051 0.000 1.898 135 A HA 0.190 4.509 4.320 -0.002 0.000 0.216 135 A C 2.500 180.052 177.584 -0.053 0.000 1.181 135 A CA 2.013 54.017 52.037 -0.055 0.000 0.620 135 A CB -0.995 17.954 19.000 -0.085 0.000 0.819 135 A HN 1.032 nan 8.150 nan 0.000 0.442 136 A N -0.093 122.617 122.820 -0.183 0.000 1.902 136 A HA -0.166 4.152 4.320 -0.002 0.000 0.217 136 A C 2.127 179.802 177.584 0.151 0.000 1.181 136 A CA 2.008 53.933 52.037 -0.187 0.000 0.623 136 A CB -0.468 18.058 19.000 -0.791 0.000 0.818 136 A HN 0.579 nan 8.150 nan 0.000 0.443 137 K N -0.373 120.131 120.400 0.174 0.000 2.032 137 K HA -0.198 4.121 4.320 -0.002 0.000 0.209 137 K C 1.094 177.824 176.600 0.217 0.000 1.048 137 K CA 1.730 58.215 56.287 0.331 0.000 0.927 137 K CB -0.199 32.454 32.500 0.255 0.000 0.712 137 K HN 0.391 nan 8.250 nan 0.000 0.441 138 N N 1.084 119.846 118.700 0.104 0.000 2.389 138 N HA -0.052 4.686 4.740 -0.002 0.000 0.237 138 N C 0.943 176.441 175.510 -0.019 0.000 1.148 138 N CA -0.039 53.019 53.050 0.013 0.000 0.854 138 N CB -0.144 38.349 38.487 0.011 0.000 1.115 138 N HN 0.376 nan 8.380 nan 0.000 0.492 139 H N -1.488 117.598 119.070 0.026 0.000 2.489 139 H HA -0.039 4.516 4.556 -0.002 0.000 0.293 139 H C 1.439 176.778 175.328 0.018 0.000 1.066 139 H CA 1.177 57.234 56.048 0.014 0.000 1.305 139 H CB -0.336 29.441 29.762 0.025 0.000 1.386 139 H HN 0.234 nan 8.280 nan 0.000 0.551 140 A N 1.456 123.952 122.820 -0.540 0.000 2.032 140 A HA -0.220 4.099 4.320 -0.002 0.000 0.221 140 A C 2.566 180.082 177.584 -0.113 0.000 1.165 140 A CA 2.114 53.959 52.037 -0.320 0.000 0.645 140 A CB -0.583 18.256 19.000 -0.268 0.000 0.807 140 A HN 0.569 nan 8.150 nan 0.000 0.453 141 R N -1.977 118.479 120.500 -0.075 0.000 2.428 141 R HA 0.203 4.542 4.340 -0.002 0.000 0.193 141 R C -0.382 175.914 176.300 -0.007 0.000 0.852 141 R CA 0.474 56.557 56.100 -0.029 0.000 1.055 141 R CB 0.436 30.721 30.300 -0.025 0.000 1.343 141 R HN 0.187 nan 8.270 nan 0.000 0.655 142 V N 2.194 122.106 119.914 -0.004 0.000 2.649 142 V HA 0.253 4.372 4.120 -0.002 0.000 0.292 142 V C -0.078 176.026 176.094 0.017 0.000 1.055 142 V CA -0.152 62.149 62.300 0.001 0.000 1.023 142 V CB 1.494 33.311 31.823 -0.009 0.000 0.992 142 V HN 0.173 nan 8.190 nan 0.000 0.480 143 T N 4.259 118.818 114.554 0.007 0.000 2.743 143 T HA 0.431 4.780 4.350 -0.002 0.000 0.292 143 T C -0.450 174.243 174.700 -0.011 0.000 0.972 143 T CA -0.101 62.010 62.100 0.017 0.000 0.967 143 T CB 1.242 70.134 68.868 0.040 0.000 0.926 143 T HN 0.551 nan 8.240 nan 0.000 0.459 144 V N 5.528 125.423 119.914 -0.031 0.000 2.495 144 V HA 0.692 4.811 4.120 -0.002 0.000 0.298 144 V C -0.947 175.093 176.094 -0.090 0.000 1.031 144 V CA -0.489 61.766 62.300 -0.075 0.000 0.871 144 V CB 1.547 33.301 31.823 -0.114 0.000 0.988 144 V HN 0.654 nan 8.190 nan 0.000 0.432 145 V N 7.158 127.016 119.914 -0.093 0.000 2.380 145 V HA 0.221 4.340 4.120 -0.002 0.000 0.286 145 V C 0.767 176.762 176.094 -0.165 0.000 1.015 145 V CA -0.157 62.071 62.300 -0.120 0.000 0.834 145 V CB 0.924 32.710 31.823 -0.062 0.000 1.009 145 V HN 1.122 nan 8.190 nan 0.000 0.428 146 C N 0.992 120.132 119.300 -0.265 0.000 2.780 146 C HA 0.372 4.830 4.460 -0.002 0.000 0.267 146 C C 0.581 175.325 174.990 -0.410 0.000 1.266 146 C CA -0.291 58.493 59.018 -0.389 0.000 1.709 146 C CB -0.389 26.980 27.740 -0.617 0.000 1.975 146 C HN 0.700 nan 8.230 nan 0.000 0.582 147 E N 1.971 121.955 120.200 -0.361 0.000 2.114 147 E HA 0.262 4.610 4.350 -0.002 0.000 0.266 147 E C -1.940 174.319 176.600 -0.568 0.000 0.896 147 E CA -1.687 54.500 56.400 -0.355 0.000 0.750 147 E CB 1.695 31.237 29.700 -0.264 0.000 1.121 147 E HN 0.133 nan 8.360 nan 0.000 0.413 148 P HA -0.183 nan 4.420 nan 0.000 0.220 148 P C 1.093 177.848 177.300 -0.910 0.000 1.144 148 P CA 1.540 63.970 63.100 -1.118 0.000 0.800 148 P CB 0.403 31.828 31.700 -0.458 0.000 0.772 149 E N -0.166 119.743 120.200 -0.485 0.000 2.347 149 E HA -0.170 4.179 4.350 -0.002 0.000 0.196 149 E C 1.423 177.852 176.600 -0.285 0.000 1.008 149 E CA 1.136 57.358 56.400 -0.297 0.000 0.852 149 E CB -1.202 28.390 29.700 -0.181 0.000 0.783 149 E HN 0.325 nan 8.360 nan 0.000 0.505 150 D N -1.214 118.955 120.400 -0.386 0.000 2.349 150 D HA 0.053 4.692 4.640 -0.002 0.000 0.214 150 D C 0.798 176.950 176.300 -0.247 0.000 1.063 150 D CA -0.142 53.701 54.000 -0.261 0.000 0.847 150 D CB 0.062 40.728 40.800 -0.222 0.000 0.933 150 D HN 0.445 nan 8.370 nan 0.000 0.513 151 Y N 1.121 121.184 120.300 -0.396 0.000 2.049 151 Y HA -0.205 4.344 4.550 -0.002 0.000 0.277 151 Y C 2.564 178.310 175.900 -0.257 0.000 1.143 151 Y CA 0.169 57.860 58.100 -0.681 0.000 1.115 151 Y CB -1.338 36.760 38.460 -0.604 0.000 0.975 151 Y HN -0.123 nan 8.280 nan 0.000 0.487 152 V N -0.146 119.818 119.914 0.083 0.000 2.282 152 V HA -0.274 3.844 4.120 -0.002 0.000 0.249 152 V C 2.214 178.348 176.094 0.066 0.000 1.057 152 V CA 2.256 64.613 62.300 0.095 0.000 1.032 152 V CB -0.891 30.970 31.823 0.063 0.000 0.645 152 V HN 0.288 nan 8.190 nan 0.000 0.447 153 V N -0.168 119.755 119.914 0.016 0.000 2.324 153 V HA -0.258 3.861 4.120 -0.002 0.000 0.250 153 V C 2.490 178.607 176.094 0.039 0.000 1.060 153 V CA 2.287 64.594 62.300 0.012 0.000 1.042 153 V CB -0.812 30.998 31.823 -0.022 0.000 0.650 153 V HN 0.486 nan 8.190 nan 0.000 0.450 154 V N 0.779 120.723 119.914 0.049 0.000 2.283 154 V HA -0.201 3.918 4.120 -0.002 0.000 0.243 154 V C 2.637 178.843 176.094 0.187 0.000 1.039 154 V CA 2.127 64.494 62.300 0.112 0.000 1.016 154 V CB -0.643 31.258 31.823 0.130 0.000 0.650 154 V HN 0.736 nan 8.190 nan 0.000 0.449 155 S N -0.287 115.577 115.700 0.273 0.000 2.351 155 S HA -0.271 4.198 4.470 -0.002 0.000 0.220 155 S C 2.001 176.679 174.600 0.130 0.000 1.035 155 S CA 2.004 60.348 58.200 0.240 0.000 1.031 155 S CB -1.151 62.219 63.200 0.282 0.000 0.928 155 S HN 0.542 nan 8.310 nan 0.000 0.433 156 T N 2.232 116.850 114.554 0.107 0.000 2.564 156 T HA -0.271 4.078 4.350 -0.002 0.000 0.264 156 T C 1.776 176.511 174.700 0.059 0.000 1.100 156 T CA 2.034 64.175 62.100 0.069 0.000 1.171 156 T CB -0.741 68.160 68.868 0.055 0.000 0.863 156 T HN 0.591 nan 8.240 nan 0.000 0.430 157 E N 0.104 120.339 120.200 0.058 0.000 2.097 157 E HA -0.183 4.165 4.350 -0.002 0.000 0.196 157 E C 2.290 178.920 176.600 0.049 0.000 1.000 157 E CA 1.360 57.789 56.400 0.048 0.000 0.804 157 E CB -0.170 29.557 29.700 0.046 0.000 0.740 157 E HN 0.532 nan 8.360 nan 0.000 0.454 158 M N -0.033 119.605 119.600 0.064 0.000 2.064 158 M HA -0.202 4.276 4.480 -0.002 0.000 0.260 158 M C 2.321 178.646 176.300 0.040 0.000 1.073 158 M CA 1.604 56.937 55.300 0.054 0.000 1.124 158 M CB -0.330 32.310 32.600 0.067 0.000 1.326 158 M HN 0.060 nan 8.290 nan 0.000 0.410 159 Q N -0.053 119.774 119.800 0.045 0.000 2.368 159 Q HA -0.131 4.207 4.340 -0.002 0.000 0.210 159 Q C 1.755 177.772 176.000 0.027 0.000 0.982 159 Q CA 1.499 57.322 55.803 0.033 0.000 0.884 159 Q CB -0.372 28.389 28.738 0.038 0.000 0.933 159 Q HN 0.662 nan 8.270 nan 0.000 0.460 160 S N -0.400 115.318 115.700 0.030 0.000 2.539 160 S HA 0.383 4.852 4.470 -0.002 0.000 0.221 160 S C 0.842 175.455 174.600 0.022 0.000 0.987 160 S CA 0.154 58.368 58.200 0.024 0.000 0.929 160 S CB 0.352 63.567 63.200 0.025 0.000 0.832 160 S HN 0.304 nan 8.310 nan 0.000 0.492 161 S N 0.282 115.996 115.700 0.023 0.000 2.617 161 S HA 0.680 5.149 4.470 -0.002 0.000 0.283 161 S C 1.048 175.658 174.600 0.016 0.000 1.189 161 S CA 0.181 58.393 58.200 0.020 0.000 1.036 161 S CB 0.343 63.557 63.200 0.024 0.000 1.014 161 S HN 0.548 nan 8.310 nan 0.000 0.522 162 E N 1.238 121.446 120.200 0.014 0.000 2.007 162 E HA -0.001 4.348 4.350 -0.002 0.000 0.194 162 E C 2.333 178.939 176.600 0.010 0.000 0.999 162 E CA 2.143 58.550 56.400 0.011 0.000 0.811 162 E CB -1.583 28.123 29.700 0.010 0.000 0.762 162 E HN 1.289 nan 8.360 nan 0.000 0.450 163 S N -0.622 115.085 115.700 0.011 0.000 2.595 163 S HA 0.308 4.776 4.470 -0.002 0.000 0.235 163 S C 1.898 176.504 174.600 0.010 0.000 0.974 163 S CA 2.393 60.599 58.200 0.010 0.000 0.942 163 S CB -0.872 62.334 63.200 0.010 0.000 0.766 163 S HN 1.609 nan 8.310 nan 0.000 0.536 164 K N -0.103 120.304 120.400 0.013 0.000 3.274 164 K HA -0.210 4.108 4.320 -0.002 0.000 0.300 164 K C -0.144 176.467 176.600 0.018 0.000 1.230 164 K CA 1.557 57.852 56.287 0.014 0.000 0.884 164 K CB -2.758 29.747 32.500 0.007 0.000 1.242 164 K HN 0.778 nan 8.250 nan 0.000 0.467 165 D N -0.835 119.577 120.400 0.020 0.000 2.374 165 D HA 0.640 5.279 4.640 -0.002 0.000 0.239 165 D C 0.905 177.224 176.300 0.031 0.000 0.991 165 D CA 0.701 54.715 54.000 0.024 0.000 0.960 165 D CB 1.664 42.474 40.800 0.017 0.000 1.284 165 D HN 0.548 nan 8.370 nan 0.000 0.512 166 T N -1.049 113.528 114.554 0.037 0.000 2.726 166 T HA 0.434 4.783 4.350 -0.002 0.000 0.294 166 T C 0.457 175.177 174.700 0.034 0.000 1.013 166 T CA -0.703 61.422 62.100 0.041 0.000 0.996 166 T CB 0.470 69.367 68.868 0.048 0.000 1.016 166 T HN 0.335 nan 8.240 nan 0.000 0.529 167 S N 0.279 116.000 115.700 0.035 0.000 2.617 167 S HA 0.358 4.826 4.470 -0.002 0.000 0.283 167 S C 0.960 175.586 174.600 0.043 0.000 1.189 167 S CA -0.986 57.234 58.200 0.033 0.000 1.036 167 S CB 1.109 64.327 63.200 0.030 0.000 1.014 167 S HN 0.710 nan 8.310 nan 0.000 0.522 168 L N 0.839 122.088 121.223 0.044 0.000 2.261 168 L HA -0.001 4.337 4.340 -0.002 0.000 0.216 168 L C 2.304 179.223 176.870 0.081 0.000 1.114 168 L CA 2.056 56.935 54.840 0.065 0.000 0.777 168 L CB -1.025 41.065 42.059 0.052 0.000 0.910 168 L HN 0.980 nan 8.230 nan 0.000 0.440 169 E N -0.850 119.383 120.200 0.055 0.000 2.047 169 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 169 E C 2.006 178.630 176.600 0.040 0.000 0.987 169 E CA 2.124 58.551 56.400 0.046 0.000 0.799 169 E CB -0.540 29.179 29.700 0.032 0.000 0.752 169 E HN 0.460 nan 8.360 nan 0.000 0.449 170 T N 0.531 115.107 114.554 0.036 0.000 2.777 170 T HA -0.040 4.309 4.350 -0.002 0.000 0.266 170 T C 1.831 176.550 174.700 0.031 0.000 1.040 170 T CA 1.197 63.313 62.100 0.026 0.000 1.141 170 T CB -0.186 68.698 68.868 0.026 0.000 0.868 170 T HN 0.163 nan 8.240 nan 0.000 0.444 171 R N 0.644 121.180 120.500 0.060 0.000 2.120 171 R HA 0.032 4.370 4.340 -0.002 0.000 0.234 171 R C 2.687 179.040 176.300 0.088 0.000 1.123 171 R CA 0.942 57.094 56.100 0.087 0.000 0.975 171 R CB -0.086 30.289 30.300 0.125 0.000 0.866 171 R HN 0.359 nan 8.270 nan 0.000 0.446 172 R N 0.247 120.796 120.500 0.082 0.000 2.055 172 R HA -0.099 4.240 4.340 -0.002 0.000 0.226 172 R C 2.358 178.604 176.300 -0.090 0.000 1.135 172 R CA 0.894 56.953 56.100 -0.068 0.000 0.959 172 R CB -0.457 29.852 30.300 0.015 0.000 0.854 172 R HN 0.263 nan 8.270 nan 0.000 0.431 173 Q N 1.485 121.267 119.800 -0.030 0.000 2.077 173 Q HA -0.193 4.146 4.340 -0.002 0.000 0.206 173 Q C 2.121 178.095 176.000 -0.043 0.000 0.989 173 Q CA 1.644 57.430 55.803 -0.029 0.000 0.853 173 Q CB -0.195 28.535 28.738 -0.013 0.000 0.907 173 Q HN 0.378 nan 8.270 nan 0.000 0.418 174 L N 0.208 121.405 121.223 -0.042 0.000 2.083 174 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 174 L C 2.647 179.467 176.870 -0.082 0.000 1.083 174 L CA 1.029 55.833 54.840 -0.059 0.000 0.752 174 L CB -0.617 41.415 42.059 -0.045 0.000 0.899 174 L HN 0.282 nan 8.230 nan 0.000 0.433 175 A N 0.144 122.906 122.820 -0.097 0.000 1.873 175 A HA -0.236 4.083 4.320 -0.002 0.000 0.215 175 A C 2.184 179.732 177.584 -0.059 0.000 1.186 175 A CA 1.677 53.636 52.037 -0.131 0.000 0.616 175 A CB -0.739 18.105 19.000 -0.260 0.000 0.823 175 A HN 0.345 nan 8.150 nan 0.000 0.442 176 L N 0.174 121.375 121.223 -0.037 0.000 2.042 176 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 176 L C 2.245 179.147 176.870 0.053 0.000 1.076 176 L CA 2.839 57.705 54.840 0.043 0.000 0.749 176 L CB -0.536 41.524 42.059 0.002 0.000 0.893 176 L HN 0.465 nan 8.230 nan 0.000 0.432 177 K N -0.669 119.730 120.400 -0.001 0.000 2.097 177 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 177 K C 1.961 178.560 176.600 -0.002 0.000 1.050 177 K CA 1.182 57.468 56.287 -0.002 0.000 0.938 177 K CB -0.208 32.266 32.500 -0.042 0.000 0.718 177 K HN 0.491 nan 8.250 nan 0.000 0.442 178 A N 0.499 123.274 122.820 -0.074 0.000 1.873 178 A HA -0.087 4.231 4.320 -0.002 0.000 0.215 178 A C 1.844 179.386 177.584 -0.070 0.000 1.186 178 A CA 1.071 53.022 52.037 -0.143 0.000 0.616 178 A CB -0.708 18.119 19.000 -0.287 0.000 0.823 178 A HN 0.335 nan 8.150 nan 0.000 0.442 179 F N 0.773 120.725 119.950 0.003 0.000 2.234 179 F HA -0.089 4.437 4.527 -0.002 0.000 0.299 179 F C 2.697 178.514 175.800 0.029 0.000 1.087 179 F CA 1.613 59.620 58.000 0.012 0.000 1.340 179 F CB -0.933 38.063 39.000 -0.007 0.000 1.031 179 F HN 0.140 nan 8.300 nan 0.000 0.500 180 T N -1.982 112.698 114.554 0.209 0.000 2.746 180 T HA -0.245 4.103 4.350 -0.002 0.000 0.267 180 T C 1.754 176.535 174.700 0.134 0.000 1.039 180 T CA 1.795 63.979 62.100 0.140 0.000 1.142 180 T CB -0.454 68.476 68.868 0.103 0.000 0.866 180 T HN 0.305 nan 8.240 nan 0.000 0.444 181 H N 1.099 120.187 119.070 0.030 0.000 2.290 181 H HA -0.118 4.437 4.556 -0.002 0.000 0.298 181 H C 2.511 177.856 175.328 0.027 0.000 1.087 181 H CA 2.425 58.475 56.048 0.003 0.000 1.291 181 H CB -0.362 29.363 29.762 -0.061 0.000 1.369 181 H HN 0.439 nan 8.280 nan 0.000 0.492 182 T N -2.235 112.395 114.554 0.128 0.000 2.867 182 T HA -0.045 4.304 4.350 -0.002 0.000 0.268 182 T C 2.243 177.016 174.700 0.122 0.000 1.057 182 T CA 1.053 63.212 62.100 0.097 0.000 1.136 182 T CB -0.742 68.193 68.868 0.111 0.000 0.874 182 T HN 0.413 nan 8.240 nan 0.000 0.466 183 A N 1.674 124.568 122.820 0.125 0.000 1.908 183 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 183 A C 2.592 180.208 177.584 0.054 0.000 1.181 183 A CA 1.480 53.570 52.037 0.088 0.000 0.627 183 A CB -0.683 18.364 19.000 0.079 0.000 0.818 183 A HN 0.501 nan 8.150 nan 0.000 0.445 184 Q N -1.735 118.088 119.800 0.039 0.000 2.046 184 Q HA -0.177 4.161 4.340 -0.002 0.000 0.200 184 Q C 2.002 178.016 176.000 0.024 0.000 0.975 184 Q CA 1.659 57.470 55.803 0.013 0.000 0.836 184 Q CB -0.600 28.125 28.738 -0.021 0.000 0.896 184 Q HN 0.789 nan 8.270 nan 0.000 0.428 185 Y N 2.380 122.593 120.300 -0.145 0.000 2.081 185 Y HA -0.263 4.286 4.550 -0.002 0.000 0.280 185 Y C 1.849 177.646 175.900 -0.173 0.000 1.163 185 Y CA 1.970 59.970 58.100 -0.166 0.000 1.135 185 Y CB -0.230 38.129 38.460 -0.168 0.000 0.970 185 Y HN 0.127 nan 8.280 nan 0.000 0.498 186 D N -0.574 119.828 120.400 0.004 0.000 2.178 186 D HA -0.134 4.505 4.640 -0.002 0.000 0.202 186 D C 2.105 178.355 176.300 -0.083 0.000 0.974 186 D CA 1.307 55.260 54.000 -0.078 0.000 0.841 186 D CB -0.254 40.553 40.800 0.012 0.000 0.953 186 D HN 0.408 nan 8.370 nan 0.000 0.478 187 E N 1.124 121.299 120.200 -0.041 0.000 2.038 187 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 187 E C 1.908 178.467 176.600 -0.068 0.000 1.000 187 E CA 1.681 58.061 56.400 -0.033 0.000 0.803 187 E CB -0.462 29.233 29.700 -0.009 0.000 0.750 187 E HN 0.120 nan 8.360 nan 0.000 0.448 188 A N 0.464 123.237 122.820 -0.078 0.000 1.908 188 A HA -0.170 4.148 4.320 -0.002 0.000 0.218 188 A C 2.443 179.985 177.584 -0.070 0.000 1.181 188 A CA 1.740 53.748 52.037 -0.049 0.000 0.627 188 A CB -0.774 18.223 19.000 -0.005 0.000 0.818 188 A HN 0.385 nan 8.150 nan 0.000 0.445 189 I N 0.451 120.815 120.570 -0.343 0.000 2.163 189 I HA -0.240 3.929 4.170 -0.002 0.000 0.240 189 I C 2.909 178.948 176.117 -0.129 0.000 1.081 189 I CA 1.591 62.582 61.300 -0.516 0.000 1.353 189 I CB -0.328 37.213 38.000 -0.764 0.000 1.054 189 I HN 0.495 nan 8.210 nan 0.000 0.407 190 S N 0.035 115.719 115.700 -0.027 0.000 2.399 190 S HA -0.257 4.211 4.470 -0.002 0.000 0.231 190 S C 1.638 176.252 174.600 0.023 0.000 1.022 190 S CA 1.606 59.858 58.200 0.087 0.000 0.983 190 S CB -0.549 62.680 63.200 0.049 0.000 0.803 190 S HN 0.455 nan 8.310 nan 0.000 0.480 191 D N 0.795 121.161 120.400 -0.055 0.000 2.084 191 D HA -0.196 4.443 4.640 -0.002 0.000 0.194 191 D C 1.790 178.045 176.300 -0.075 0.000 0.990 191 D CA 1.396 55.321 54.000 -0.126 0.000 0.826 191 D CB -0.552 40.165 40.800 -0.139 0.000 0.971 191 D HN 0.489 nan 8.370 nan 0.000 0.453 192 Y N -0.241 119.955 120.300 -0.174 0.000 2.165 192 Y HA -0.214 4.335 4.550 -0.002 0.000 0.286 192 Y C 1.800 177.525 175.900 -0.291 0.000 1.155 192 Y CA 1.623 59.577 58.100 -0.245 0.000 1.164 192 Y CB -0.515 37.790 38.460 -0.259 0.000 0.978 192 Y HN -0.025 nan 8.280 nan 0.000 0.513 193 F N 0.076 119.921 119.950 -0.174 0.000 2.259 193 F HA -0.048 4.477 4.527 -0.002 0.000 0.298 193 F C 2.481 178.101 175.800 -0.300 0.000 1.088 193 F CA 1.199 58.959 58.000 -0.400 0.000 1.358 193 F CB -0.688 38.206 39.000 -0.175 0.000 1.040 193 F HN -0.044 nan 8.300 nan 0.000 0.505 194 R N 0.437 120.936 120.500 -0.002 0.000 2.070 194 R HA -0.154 4.185 4.340 -0.002 0.000 0.233 194 R C 2.166 178.425 176.300 -0.068 0.000 1.137 194 R CA 1.549 57.642 56.100 -0.012 0.000 0.945 194 R CB -0.335 29.937 30.300 -0.046 0.000 0.845 194 R HN 0.219 nan 8.270 nan 0.000 0.430 195 K N 0.034 120.344 120.400 -0.150 0.000 2.097 195 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 195 K C 2.256 178.738 176.600 -0.198 0.000 1.049 195 K CA 1.163 57.353 56.287 -0.161 0.000 0.933 195 K CB 0.050 32.443 32.500 -0.179 0.000 0.717 195 K HN 0.128 nan 8.250 nan 0.000 0.442 196 Q N -0.655 118.927 119.800 -0.363 0.000 2.096 196 Q HA -0.061 4.278 4.340 -0.002 0.000 0.197 196 Q C 1.528 177.534 176.000 0.010 0.000 0.964 196 Q CA 1.482 57.073 55.803 -0.354 0.000 0.838 196 Q CB 0.123 28.371 28.738 -0.818 0.000 0.906 196 Q HN 0.431 nan 8.270 nan 0.000 0.444 197 Y N -1.512 118.767 120.300 -0.035 0.000 2.444 197 Y HA 0.315 4.864 4.550 -0.002 0.000 0.249 197 Y C 1.450 177.338 175.900 -0.020 0.000 1.134 197 Y CA -0.536 57.555 58.100 -0.015 0.000 1.261 197 Y CB 0.479 38.939 38.460 -0.000 0.000 1.143 197 Y HN -0.104 nan 8.280 nan 0.000 0.523 198 S N -0.113 115.658 115.700 0.118 0.000 2.855 198 S HA 0.147 4.615 4.470 -0.002 0.000 0.249 198 S C 0.230 174.846 174.600 0.026 0.000 1.033 198 S CA -0.516 57.722 58.200 0.065 0.000 1.038 198 S CB -0.208 63.029 63.200 0.062 0.000 0.960 198 S HN 0.186 nan 8.310 nan 0.000 0.548 199 K N 1.001 121.410 120.400 0.015 0.000 2.466 199 K HA 0.238 4.556 4.320 -0.002 0.000 0.278 199 K C 1.153 177.750 176.600 -0.005 0.000 1.048 199 K CA 1.356 57.642 56.287 -0.002 0.000 1.088 199 K CB -0.271 32.224 32.500 -0.009 0.000 0.884 199 K HN 0.362 nan 8.250 nan 0.000 0.478 200 G N 2.142 110.935 108.800 -0.012 0.000 2.162 200 G HA2 -0.253 3.705 3.960 -0.002 0.000 0.260 200 G HA3 -0.253 3.705 3.960 -0.002 0.000 0.260 200 G C 0.392 175.278 174.900 -0.023 0.000 0.976 200 G CA 0.320 45.407 45.100 -0.023 0.000 0.655 200 G HN 0.470 nan 8.290 nan 0.000 0.533 201 V N 0.159 120.067 119.914 -0.011 0.000 3.097 201 V HA 0.260 4.378 4.120 -0.002 0.000 0.223 201 V C 2.328 178.418 176.094 -0.007 0.000 1.199 201 V CA 2.198 64.492 62.300 -0.010 0.000 1.260 201 V CB 0.328 32.152 31.823 0.002 0.000 1.155 201 V HN 0.904 nan 8.190 nan 0.000 0.509 202 S N -1.441 114.268 115.700 0.016 0.000 2.526 202 S HA 0.214 4.683 4.470 -0.002 0.000 0.220 202 S C 0.632 175.272 174.600 0.067 0.000 1.017 202 S CA -0.092 58.129 58.200 0.034 0.000 0.930 202 S CB 0.508 63.740 63.200 0.053 0.000 0.856 202 S HN 0.445 nan 8.310 nan 0.000 0.497 203 Q N 0.892 120.721 119.800 0.049 0.000 2.451 203 Q HA 0.663 5.002 4.340 -0.002 0.000 0.281 203 Q C -1.824 174.194 176.000 0.030 0.000 1.099 203 Q CA -0.718 55.127 55.803 0.070 0.000 0.806 203 Q CB 2.223 30.976 28.738 0.025 0.000 1.419 203 Q HN 0.512 nan 8.270 nan 0.000 0.427 204 M N 3.322 122.945 119.600 0.038 0.000 2.265 204 M HA 0.421 4.899 4.480 -0.002 0.000 0.262 204 M C -2.798 173.507 176.300 0.008 0.000 1.026 204 M CA -1.357 53.944 55.300 0.002 0.000 0.987 204 M CB 2.500 35.084 32.600 -0.027 0.000 1.937 204 M HN 0.230 nan 8.290 nan 0.000 0.481 205 P HA 0.387 nan 4.420 nan 0.000 0.279 205 P C -1.319 175.972 177.300 -0.015 0.000 1.239 205 P CA -0.175 62.927 63.100 0.003 0.000 0.789 205 P CB 0.705 32.402 31.700 -0.004 0.000 0.933 206 L N 2.983 124.202 121.223 -0.006 0.000 2.322 206 L HA 0.465 4.803 4.340 -0.002 0.000 0.269 206 L C 1.867 178.689 176.870 -0.080 0.000 1.012 206 L CA -0.939 53.873 54.840 -0.047 0.000 0.815 206 L CB 1.370 43.422 42.059 -0.010 0.000 1.295 206 L HN 0.359 nan 8.230 nan 0.000 0.438 207 R N 0.965 121.346 120.500 -0.198 0.000 2.112 207 R HA -0.146 4.193 4.340 -0.002 0.000 0.242 207 R C -0.536 175.659 176.300 -0.175 0.000 1.137 207 R CA 2.041 57.979 56.100 -0.269 0.000 0.944 207 R CB -0.297 29.679 30.300 -0.540 0.000 0.857 207 R HN 0.640 nan 8.270 nan 0.000 0.435 208 Y N -4.567 115.762 120.300 0.049 0.000 2.818 208 Y HA 0.539 5.088 4.550 -0.002 0.000 0.341 208 Y C 0.230 176.155 175.900 0.041 0.000 1.283 208 Y CA -1.039 57.075 58.100 0.023 0.000 1.075 208 Y CB 0.068 38.522 38.460 -0.010 0.000 1.370 208 Y HN -0.036 nan 8.280 nan 0.000 0.448 209 G N 0.268 109.187 108.800 0.198 0.000 2.735 209 G HA2 0.220 4.179 3.960 -0.002 0.000 0.192 209 G HA3 0.220 4.179 3.960 -0.002 0.000 0.192 209 G C 0.578 175.437 174.900 -0.068 0.000 1.547 209 G CA 0.064 45.100 45.100 -0.107 0.000 1.080 209 G HN 0.734 nan 8.290 nan 0.000 0.569 210 M N 0.108 119.455 119.600 -0.421 0.000 2.195 210 M HA 0.012 4.491 4.480 -0.002 0.000 0.260 210 M C 0.287 176.582 176.300 -0.008 0.000 1.066 210 M CA 1.111 56.315 55.300 -0.161 0.000 1.089 210 M CB -0.358 32.113 32.600 -0.215 0.000 1.377 210 M HN 0.377 nan 8.290 nan 0.000 0.411 211 N N -2.263 116.351 118.700 -0.144 0.000 2.416 211 N HA 0.259 4.998 4.740 -0.002 0.000 0.276 211 N C -2.447 172.766 175.510 -0.495 0.000 1.261 211 N CA -1.196 51.699 53.050 -0.257 0.000 0.790 211 N CB 1.166 39.521 38.487 -0.219 0.000 1.554 211 N HN -0.274 nan 8.380 nan 0.000 0.481 212 P HA -0.189 nan 4.420 nan 0.000 0.217 212 P C 1.031 178.177 177.300 -0.257 0.000 1.148 212 P CA 1.544 64.175 63.100 -0.783 0.000 0.834 212 P CB -0.097 31.241 31.700 -0.604 0.000 0.783 213 H N -1.687 117.288 119.070 -0.159 0.000 2.555 213 H HA 0.122 4.677 4.556 -0.002 0.000 0.269 213 H C 0.332 175.638 175.328 -0.037 0.000 0.988 213 H CA 0.325 56.330 56.048 -0.073 0.000 1.178 213 H CB -0.560 29.165 29.762 -0.060 0.000 1.373 213 H HN 0.223 nan 8.280 nan 0.000 0.588 214 Q N 1.746 121.294 119.800 -0.419 0.000 2.571 214 Q HA 0.257 4.595 4.340 -0.002 0.000 0.222 214 Q C -0.668 175.287 176.000 -0.075 0.000 1.167 214 Q CA -0.224 55.423 55.803 -0.260 0.000 0.966 214 Q CB 1.177 29.692 28.738 -0.372 0.000 1.274 214 Q HN 0.218 nan 8.270 nan 0.000 0.552 215 T N 1.069 115.618 114.554 -0.009 0.000 2.903 215 T HA 0.626 4.974 4.350 -0.002 0.000 0.299 215 T C -2.287 172.432 174.700 0.032 0.000 1.093 215 T CA -1.434 60.691 62.100 0.042 0.000 1.002 215 T CB 1.212 70.125 68.868 0.075 0.000 1.127 215 T HN 0.359 nan 8.240 nan 0.000 0.488 216 P HA 0.803 nan 4.420 nan 0.000 0.282 216 P C -1.541 175.800 177.300 0.068 0.000 1.287 216 P CA -0.665 62.467 63.100 0.053 0.000 0.792 216 P CB 0.944 32.669 31.700 0.041 0.000 1.163 217 A N -0.084 122.791 122.820 0.092 0.000 2.606 217 A HA 0.649 4.967 4.320 -0.002 0.000 0.293 217 A C -1.266 176.402 177.584 0.140 0.000 1.082 217 A CA -0.540 51.587 52.037 0.149 0.000 0.685 217 A CB 1.817 20.941 19.000 0.207 0.000 1.284 217 A HN 0.786 nan 8.150 nan 0.000 0.408 218 Q N -0.109 119.800 119.800 0.182 0.000 2.575 218 Q HA 0.766 5.105 4.340 -0.002 0.000 0.290 218 Q C -1.999 174.090 176.000 0.148 0.000 0.963 218 Q CA -0.871 55.017 55.803 0.142 0.000 0.783 218 Q CB 1.563 30.386 28.738 0.143 0.000 1.467 218 Q HN 1.125 nan 8.270 nan 0.000 0.402 219 L N 2.030 123.305 121.223 0.086 0.000 2.346 219 L HA 0.820 5.158 4.340 -0.002 0.000 0.274 219 L C -1.744 175.195 176.870 0.114 0.000 1.007 219 L CA -0.370 54.464 54.840 -0.009 0.000 0.818 219 L CB 1.807 43.802 42.059 -0.107 0.000 1.284 219 L HN 0.779 nan 8.230 nan 0.000 0.424 220 Y N 0.647 120.915 120.300 -0.054 0.000 2.677 220 Y HA 0.755 5.303 4.550 -0.002 0.000 0.334 220 Y C -1.113 174.766 175.900 -0.035 0.000 1.196 220 Y CA -0.787 57.288 58.100 -0.040 0.000 1.059 220 Y CB 1.176 39.626 38.460 -0.016 0.000 1.315 220 Y HN 0.709 nan 8.280 nan 0.000 0.455 221 T N 0.881 115.546 114.554 0.186 0.000 2.901 221 T HA 0.501 4.850 4.350 -0.002 0.000 0.293 221 T C -0.289 174.535 174.700 0.207 0.000 1.084 221 T CA -0.884 61.275 62.100 0.098 0.000 1.008 221 T CB 1.341 70.220 68.868 0.018 0.000 1.170 221 T HN 0.844 nan 8.240 nan 0.000 0.509 222 L N 1.288 122.602 121.223 0.152 0.000 2.585 222 L HA 0.284 4.623 4.340 -0.002 0.000 0.226 222 L C 1.410 178.334 176.870 0.090 0.000 1.113 222 L CA 0.040 54.961 54.840 0.135 0.000 0.876 222 L CB -0.008 42.122 42.059 0.119 0.000 1.072 222 L HN 0.565 nan 8.230 nan 0.000 0.468 223 Q N 0.225 120.074 119.800 0.082 0.000 2.318 223 Q HA 0.124 4.463 4.340 -0.002 0.000 0.222 223 Q C -1.482 174.551 176.000 0.055 0.000 1.003 223 Q CA -1.634 54.210 55.803 0.067 0.000 0.936 223 Q CB 0.428 29.215 28.738 0.081 0.000 1.204 223 Q HN -0.124 nan 8.270 nan 0.000 0.524 224 P HA -0.106 nan 4.420 nan 0.000 0.218 224 P C -0.417 176.896 177.300 0.022 0.000 1.149 224 P CA 1.664 64.783 63.100 0.031 0.000 0.817 224 P CB 0.256 31.969 31.700 0.022 0.000 0.785 225 K N -0.598 119.810 120.400 0.014 0.000 2.498 225 K HA 0.474 4.792 4.320 -0.002 0.000 0.254 225 K C -0.792 175.781 176.600 -0.044 0.000 0.933 225 K CA -0.803 55.477 56.287 -0.011 0.000 0.806 225 K CB 0.355 32.845 32.500 -0.016 0.000 1.301 225 K HN -0.094 nan 8.250 nan 0.000 0.432 226 L N 3.038 124.216 121.223 -0.076 0.000 2.439 226 L HA 0.298 4.637 4.340 -0.002 0.000 0.269 226 L C -0.851 175.895 176.870 -0.207 0.000 1.179 226 L CA -1.522 53.225 54.840 -0.154 0.000 0.828 226 L CB 1.615 43.588 42.059 -0.143 0.000 1.106 226 L HN 0.742 nan 8.230 nan 0.000 0.467 227 P HA 0.054 nan 4.420 nan 0.000 0.249 227 P C -0.044 177.058 177.300 -0.330 0.000 1.229 227 P CA 0.654 63.539 63.100 -0.358 0.000 0.788 227 P CB 0.459 31.749 31.700 -0.684 0.000 1.072 228 I N 0.913 121.297 120.570 -0.310 0.000 2.433 228 I HA 0.397 4.565 4.170 -0.002 0.000 0.292 228 I C -0.904 175.103 176.117 -0.184 0.000 1.001 228 I CA -0.596 60.540 61.300 -0.273 0.000 1.119 228 I CB 2.146 39.964 38.000 -0.304 0.000 1.289 228 I HN -0.210 nan 8.210 nan 0.000 0.438 229 T N 3.963 118.428 114.554 -0.147 0.000 2.876 229 T HA 0.522 4.871 4.350 -0.002 0.000 0.289 229 T C -0.551 174.093 174.700 -0.094 0.000 1.014 229 T CA -0.732 61.305 62.100 -0.105 0.000 0.986 229 T CB 1.647 70.466 68.868 -0.081 0.000 1.021 229 T HN 0.262 nan 8.240 nan 0.000 0.458 230 V N 4.791 124.653 119.914 -0.087 0.000 2.372 230 V HA 0.187 4.306 4.120 -0.002 0.000 0.261 230 V C 1.304 177.344 176.094 -0.091 0.000 1.055 230 V CA -0.308 61.938 62.300 -0.089 0.000 0.930 230 V CB -0.018 31.756 31.823 -0.082 0.000 1.031 230 V HN 0.894 nan 8.190 nan 0.000 0.479 231 L N 3.383 124.537 121.223 -0.116 0.000 2.341 231 L HA 0.195 4.533 4.340 -0.002 0.000 0.214 231 L C 0.822 177.610 176.870 -0.137 0.000 1.115 231 L CA 0.785 55.544 54.840 -0.134 0.000 0.820 231 L CB 0.049 41.985 42.059 -0.206 0.000 0.944 231 L HN 0.799 nan 8.230 nan 0.000 0.452 232 N N -1.661 116.956 118.700 -0.138 0.000 2.710 232 N HA 0.446 5.185 4.740 -0.002 0.000 0.257 232 N C -0.248 175.200 175.510 -0.103 0.000 1.140 232 N CA 0.459 53.442 53.050 -0.111 0.000 0.953 232 N CB 1.320 39.737 38.487 -0.116 0.000 1.664 232 N HN 0.117 nan 8.380 nan 0.000 0.497 233 G N 1.203 109.960 108.800 -0.071 0.000 2.593 233 G HA2 0.384 4.343 3.960 -0.002 0.000 0.237 233 G HA3 0.384 4.343 3.960 -0.002 0.000 0.237 233 G C -0.867 173.993 174.900 -0.066 0.000 1.312 233 G CA -0.074 44.987 45.100 -0.064 0.000 0.896 233 G HN 1.467 nan 8.290 nan 0.000 0.574 234 A N 0.516 123.296 122.820 -0.067 0.000 2.466 234 A HA 0.810 5.129 4.320 -0.002 0.000 0.284 234 A C -2.399 175.136 177.584 -0.082 0.000 1.049 234 A CA -0.146 51.848 52.037 -0.071 0.000 0.760 234 A CB 2.014 20.976 19.000 -0.063 0.000 1.274 234 A HN 0.980 nan 8.150 nan 0.000 0.412 235 P HA 0.442 nan 4.420 nan 0.000 0.274 235 P C 0.380 177.599 177.300 -0.135 0.000 1.231 235 P CA 0.219 63.260 63.100 -0.099 0.000 0.790 235 P CB 1.570 33.199 31.700 -0.119 0.000 0.951 236 G N 0.104 108.819 108.800 -0.143 0.000 2.705 236 G HA2 0.297 4.256 3.960 -0.002 0.000 0.299 236 G HA3 0.297 4.256 3.960 -0.002 0.000 0.299 236 G C 0.059 174.920 174.900 -0.066 0.000 1.315 236 G CA -0.714 44.279 45.100 -0.177 0.000 1.045 236 G HN 0.389 nan 8.290 nan 0.000 0.517 237 F N -0.312 119.565 119.950 -0.121 0.000 2.084 237 F HA 0.004 4.530 4.527 -0.002 0.000 0.296 237 F C 2.531 178.304 175.800 -0.046 0.000 1.111 237 F CA 1.464 59.432 58.000 -0.053 0.000 1.224 237 F CB 0.000 39.007 39.000 0.012 0.000 0.991 237 F HN 0.225 nan 8.300 nan 0.000 0.471 238 I N 0.084 120.802 120.570 0.246 0.000 2.315 238 I HA -0.321 3.847 4.170 -0.002 0.000 0.248 238 I C 1.940 178.024 176.117 -0.054 0.000 1.117 238 I CA 1.556 62.942 61.300 0.145 0.000 1.404 238 I CB -0.811 37.301 38.000 0.188 0.000 1.071 238 I HN 0.234 nan 8.210 nan 0.000 0.419 239 N N 1.060 119.693 118.700 -0.112 0.000 2.060 239 N HA -0.225 4.514 4.740 -0.002 0.000 0.195 239 N C 1.915 177.052 175.510 -0.622 0.000 1.028 239 N CA 1.274 54.121 53.050 -0.337 0.000 0.861 239 N CB -0.192 38.170 38.487 -0.208 0.000 1.029 239 N HN 0.269 nan 8.380 nan 0.000 0.428 240 L N 0.210 121.178 121.223 -0.425 0.000 2.141 240 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 240 L C 2.332 178.989 176.870 -0.354 0.000 1.094 240 L CA 0.637 55.223 54.840 -0.424 0.000 0.763 240 L CB -0.369 41.465 42.059 -0.374 0.000 0.908 240 L HN 0.413 nan 8.230 nan 0.000 0.437 241 C N -0.435 118.704 119.300 -0.269 0.000 2.440 241 C HA -0.130 4.328 4.460 -0.002 0.000 0.278 241 C C 2.433 177.389 174.990 -0.056 0.000 1.295 241 C CA 0.358 59.305 59.018 -0.119 0.000 1.738 241 C CB -0.659 27.080 27.740 -0.001 0.000 1.987 241 C HN 0.538 nan 8.230 nan 0.000 0.492 242 D N 0.991 121.316 120.400 -0.124 0.000 2.077 242 D HA -0.059 4.580 4.640 -0.002 0.000 0.196 242 D C 2.372 178.432 176.300 -0.401 0.000 0.986 242 D CA 1.747 55.718 54.000 -0.049 0.000 0.829 242 D CB -0.614 40.192 40.800 0.010 0.000 0.983 242 D HN 0.435 nan 8.370 nan 0.000 0.453 243 A N 1.068 123.492 122.820 -0.659 0.000 1.908 243 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 243 A C 2.445 179.872 177.584 -0.261 0.000 1.181 243 A CA 1.108 52.830 52.037 -0.524 0.000 0.627 243 A CB -0.835 17.699 19.000 -0.776 0.000 0.818 243 A HN 0.214 nan 8.150 nan 0.000 0.445 244 L N -0.597 120.489 121.223 -0.230 0.000 2.156 244 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 244 L C 2.236 179.072 176.870 -0.055 0.000 1.095 244 L CA 0.977 55.768 54.840 -0.083 0.000 0.770 244 L CB -0.626 41.380 42.059 -0.089 0.000 0.914 244 L HN 0.441 nan 8.230 nan 0.000 0.439 245 N N 0.302 118.935 118.700 -0.112 0.000 2.250 245 N HA -0.069 4.669 4.740 -0.002 0.000 0.181 245 N C 1.909 177.160 175.510 -0.432 0.000 1.017 245 N CA 1.317 54.315 53.050 -0.086 0.000 0.866 245 N CB 0.100 38.764 38.487 0.296 0.000 0.985 245 N HN 0.252 nan 8.380 nan 0.000 0.429 246 A N 1.414 123.753 122.820 -0.802 0.000 1.898 246 A HA -0.142 4.177 4.320 -0.002 0.000 0.216 246 A C 2.015 179.385 177.584 -0.357 0.000 1.181 246 A CA 0.742 52.217 52.037 -0.938 0.000 0.620 246 A CB -1.090 17.203 19.000 -1.178 0.000 0.819 246 A HN 0.588 nan 8.150 nan 0.000 0.442 247 W N 0.896 121.978 121.300 -0.364 0.000 2.338 247 W HA -0.266 4.392 4.660 -0.003 0.000 0.304 247 W C 1.934 178.307 176.519 -0.243 0.000 1.212 247 W CA 2.074 59.284 57.345 -0.225 0.000 1.264 247 W CB -0.248 29.112 29.460 -0.166 0.000 1.142 247 W HN 0.516 nan 8.180 nan 0.000 0.512 248 Q N 0.496 120.019 119.800 -0.461 0.000 2.119 248 Q HA -0.202 4.137 4.340 -0.002 0.000 0.201 248 Q C 2.503 178.075 176.000 -0.714 0.000 0.972 248 Q CA 1.579 57.006 55.803 -0.628 0.000 0.847 248 Q CB -0.519 27.858 28.738 -0.601 0.000 0.903 248 Q HN 0.384 nan 8.270 nan 0.000 0.433 249 L N 0.860 121.605 121.223 -0.797 0.000 1.970 249 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 249 L C 2.352 179.094 176.870 -0.212 0.000 1.071 249 L CA 1.568 56.164 54.840 -0.408 0.000 0.751 249 L CB -0.304 41.690 42.059 -0.110 0.000 0.889 249 L HN 0.249 nan 8.230 nan 0.000 0.432 250 V N -2.751 117.019 119.914 -0.239 0.000 2.667 250 V HA -0.221 3.898 4.120 -0.002 0.000 0.252 250 V C 2.436 178.342 176.094 -0.314 0.000 1.065 250 V CA 1.877 64.060 62.300 -0.195 0.000 1.083 250 V CB -0.827 30.912 31.823 -0.139 0.000 0.692 250 V HN 0.490 nan 8.190 nan 0.000 0.468 251 K N 0.473 120.551 120.400 -0.537 0.000 2.097 251 K HA -0.152 4.167 4.320 -0.002 0.000 0.205 251 K C 2.176 178.596 176.600 -0.300 0.000 1.050 251 K CA 1.810 57.752 56.287 -0.576 0.000 0.938 251 K CB -0.132 31.840 32.500 -0.881 0.000 0.718 251 K HN 0.650 nan 8.250 nan 0.000 0.442 252 E N 0.562 120.626 120.200 -0.225 0.000 2.152 252 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 252 E C 2.057 178.624 176.600 -0.056 0.000 0.983 252 E CA 0.521 56.866 56.400 -0.093 0.000 0.818 252 E CB 0.068 29.769 29.700 0.002 0.000 0.758 252 E HN 0.271 nan 8.360 nan 0.000 0.467 253 L N 1.140 122.326 121.223 -0.062 0.000 1.989 253 L HA -0.251 4.088 4.340 -0.002 0.000 0.211 253 L C 2.644 179.491 176.870 -0.037 0.000 1.071 253 L CA 1.462 56.287 54.840 -0.026 0.000 0.749 253 L CB -0.286 41.763 42.059 -0.017 0.000 0.890 253 L HN 0.058 nan 8.230 nan 0.000 0.431 254 K N -0.007 120.350 120.400 -0.071 0.000 2.026 254 K HA -0.281 4.037 4.320 -0.002 0.000 0.208 254 K C 2.072 178.643 176.600 -0.048 0.000 1.048 254 K CA 1.846 58.097 56.287 -0.060 0.000 0.929 254 K CB -0.044 32.404 32.500 -0.087 0.000 0.713 254 K HN 0.069 nan 8.250 nan 0.000 0.439 255 E N 0.689 120.852 120.200 -0.061 0.000 2.085 255 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 255 E C 1.605 178.192 176.600 -0.021 0.000 0.994 255 E CA 1.875 58.250 56.400 -0.042 0.000 0.801 255 E CB -0.389 29.282 29.700 -0.048 0.000 0.743 255 E HN 0.403 nan 8.360 nan 0.000 0.453 256 A N -0.260 122.552 122.820 -0.013 0.000 1.968 256 A HA 0.029 4.347 4.320 -0.002 0.000 0.217 256 A C 2.037 179.627 177.584 0.009 0.000 1.169 256 A CA 1.271 53.312 52.037 0.007 0.000 0.638 256 A CB -0.150 18.865 19.000 0.025 0.000 0.812 256 A HN 0.331 nan 8.150 nan 0.000 0.446 257 L N -1.998 119.226 121.223 0.001 0.000 2.858 257 L HA 0.294 4.633 4.340 -0.002 0.000 0.251 257 L C 1.386 178.254 176.870 -0.003 0.000 1.149 257 L CA 0.325 55.165 54.840 0.001 0.000 0.955 257 L CB 0.253 42.313 42.059 0.002 0.000 1.289 257 L HN 0.477 nan 8.230 nan 0.000 0.542 258 G N 1.917 110.713 108.800 -0.008 0.000 2.225 258 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.267 258 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.267 258 G C -0.000 174.896 174.900 -0.005 0.000 1.024 258 G CA 0.526 45.621 45.100 -0.008 0.000 0.784 258 G HN 0.373 nan 8.290 nan 0.000 0.507 259 I N -0.730 119.837 120.570 -0.006 0.000 2.619 259 I HA 0.330 4.499 4.170 -0.002 0.000 0.292 259 I C -2.386 173.729 176.117 -0.003 0.000 1.100 259 I CA -2.777 58.523 61.300 -0.000 0.000 1.043 259 I CB 2.472 40.477 38.000 0.007 0.000 1.239 259 I HN -0.214 nan 8.210 nan 0.000 0.420 260 P HA 0.064 nan 4.420 nan 0.000 0.264 260 P C -0.928 176.376 177.300 0.007 0.000 1.179 260 P CA 0.162 63.261 63.100 -0.002 0.000 0.763 260 P CB 0.543 32.247 31.700 0.007 0.000 0.806 261 A N 2.127 124.945 122.820 -0.003 0.000 2.413 261 A HA 0.862 5.180 4.320 -0.002 0.000 0.307 261 A C -1.030 176.578 177.584 0.041 0.000 1.087 261 A CA -0.405 51.640 52.037 0.014 0.000 0.750 261 A CB 1.784 20.775 19.000 -0.015 0.000 1.296 261 A HN 0.532 nan 8.150 nan 0.000 0.423 262 A N -0.104 122.772 122.820 0.093 0.000 2.556 262 A HA 0.987 5.306 4.320 -0.002 0.000 0.294 262 A C -0.443 177.260 177.584 0.199 0.000 1.091 262 A CA -0.028 52.107 52.037 0.164 0.000 0.704 262 A CB 1.499 20.654 19.000 0.257 0.000 1.300 262 A HN 2.572 nan 8.150 nan 0.000 0.406 263 A N -0.094 122.886 122.820 0.268 0.000 2.539 263 A HA 0.832 5.150 4.320 -0.002 0.000 0.296 263 A C -0.564 177.279 177.584 0.432 0.000 1.073 263 A CA -0.142 52.088 52.037 0.322 0.000 0.700 263 A CB 1.540 20.751 19.000 0.351 0.000 1.296 263 A HN 1.652 nan 8.150 nan 0.000 0.405 264 S N 0.636 116.588 115.700 0.420 0.000 2.530 264 S HA 0.721 5.190 4.470 -0.002 0.000 0.322 264 S C -1.513 173.382 174.600 0.492 0.000 1.085 264 S CA -0.251 58.202 58.200 0.422 0.000 1.096 264 S CB -0.218 63.121 63.200 0.230 0.000 0.988 264 S HN 0.428 nan 8.310 nan 0.000 0.466 265 F N 3.758 123.851 119.950 0.239 0.000 2.458 265 F HA 0.667 5.193 4.527 -0.002 0.000 0.330 265 F C 0.387 176.307 175.800 0.200 0.000 1.082 265 F CA -0.718 57.411 58.000 0.216 0.000 0.995 265 F CB 1.624 40.760 39.000 0.226 0.000 1.170 265 F HN 0.282 nan 8.300 nan 0.000 0.478 266 K N 2.510 123.037 120.400 0.212 0.000 2.581 266 K HA 0.222 4.540 4.320 -0.002 0.000 0.249 266 K C -0.862 175.833 176.600 0.159 0.000 0.966 266 K CA -0.649 55.734 56.287 0.161 0.000 0.811 266 K CB 1.350 33.956 32.500 0.177 0.000 1.223 266 K HN 0.663 nan 8.250 nan 0.000 0.438 267 H N 1.391 120.573 119.070 0.186 0.000 2.672 267 H HA -0.134 4.421 4.556 -0.002 0.000 0.325 267 H C 0.098 175.512 175.328 0.144 0.000 1.158 267 H CA 0.942 57.083 56.048 0.155 0.000 1.134 267 H CB -1.434 28.398 29.762 0.117 0.000 1.553 267 H HN 0.582 nan 8.280 nan 0.000 0.419 268 V N -1.407 118.680 119.914 0.287 0.000 4.448 268 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 268 V C 0.722 176.919 176.094 0.172 0.000 0.492 268 V CA 1.624 64.134 62.300 0.350 0.000 0.835 268 V CB -1.796 30.195 31.823 0.280 0.000 0.834 268 V HN 0.633 nan 8.190 nan 0.000 1.243 269 S N 0.385 115.956 115.700 -0.216 0.000 2.541 269 S HA 0.673 5.142 4.470 -0.002 0.000 0.271 269 S C -2.803 171.122 174.600 -1.125 0.000 1.133 269 S CA -0.874 57.021 58.200 -0.508 0.000 0.876 269 S CB 3.329 66.446 63.200 -0.138 0.000 1.105 269 S HN 0.317 nan 8.310 nan 0.000 0.470 270 P HA 0.311 nan 4.420 nan 0.000 0.287 270 P C -0.181 177.008 177.300 -0.185 0.000 1.294 270 P CA -0.259 62.461 63.100 -0.633 0.000 0.776 270 P CB 1.340 32.935 31.700 -0.175 0.000 0.889 271 A N 3.729 126.522 122.820 -0.045 0.000 1.975 271 A HA 0.391 4.709 4.320 -0.002 0.000 0.215 271 A C 1.117 178.735 177.584 0.057 0.000 1.170 271 A CA 1.244 53.304 52.037 0.038 0.000 0.656 271 A CB -0.525 18.534 19.000 0.097 0.000 0.821 271 A HN 0.637 nan 8.150 nan 0.000 0.449 272 G N -2.453 106.395 108.800 0.080 0.000 2.718 272 G HA2 0.676 4.635 3.960 -0.002 0.000 0.295 272 G HA3 0.676 4.635 3.960 -0.002 0.000 0.295 272 G C -1.236 173.737 174.900 0.121 0.000 1.421 272 G CA 0.124 45.270 45.100 0.076 0.000 0.902 272 G HN 1.166 nan 8.290 nan 0.000 0.501 273 A N -0.650 122.229 122.820 0.099 0.000 2.555 273 A HA 1.063 5.381 4.320 -0.002 0.000 0.297 273 A C -0.441 177.191 177.584 0.081 0.000 1.060 273 A CA 0.258 52.371 52.037 0.127 0.000 0.710 273 A CB 1.323 20.415 19.000 0.153 0.000 1.282 273 A HN 2.577 nan 8.150 nan 0.000 0.399 274 A N 0.472 123.343 122.820 0.085 0.000 2.601 274 A HA 0.835 5.153 4.320 -0.002 0.000 0.291 274 A C -0.547 177.075 177.584 0.063 0.000 1.075 274 A CA 0.040 52.116 52.037 0.064 0.000 0.671 274 A CB 0.467 19.507 19.000 0.066 0.000 1.277 274 A HN 2.316 nan 8.150 nan 0.000 0.417 275 V N -0.983 118.961 119.914 0.050 0.000 2.837 275 V HA 0.781 4.900 4.120 -0.002 0.000 0.310 275 V C 1.018 177.143 176.094 0.053 0.000 1.059 275 V CA 0.100 62.425 62.300 0.042 0.000 1.004 275 V CB 1.323 33.162 31.823 0.027 0.000 1.045 275 V HN 1.803 nan 8.190 nan 0.000 0.465 276 G N 2.579 111.408 108.800 0.047 0.000 3.302 276 G HA2 0.130 4.089 3.960 -0.002 0.000 0.220 276 G HA3 0.130 4.089 3.960 -0.002 0.000 0.220 276 G C 0.413 175.341 174.900 0.048 0.000 1.297 276 G CA -0.264 44.867 45.100 0.051 0.000 1.213 276 G HN 0.694 nan 8.290 nan 0.000 0.508 277 I N 0.935 121.539 120.570 0.055 0.000 2.752 277 I HA 0.029 4.198 4.170 -0.002 0.000 0.289 277 I C -1.727 174.432 176.117 0.070 0.000 1.197 277 I CA -1.432 59.903 61.300 0.059 0.000 1.432 277 I CB 0.868 38.909 38.000 0.068 0.000 1.359 277 I HN 0.021 nan 8.210 nan 0.000 0.571 278 P HA 0.008 nan 4.420 nan 0.000 0.265 278 P C -0.831 176.531 177.300 0.103 0.000 1.187 278 P CA -0.134 63.000 63.100 0.055 0.000 0.766 278 P CB 0.370 32.096 31.700 0.043 0.000 0.820 279 L N 2.252 123.544 121.223 0.114 0.000 2.334 279 L HA 0.301 4.640 4.340 -0.002 0.000 0.277 279 L C 1.160 178.217 176.870 0.311 0.000 1.075 279 L CA 0.137 55.100 54.840 0.205 0.000 0.804 279 L CB 0.431 42.621 42.059 0.217 0.000 1.174 279 L HN 0.412 nan 8.230 nan 0.000 0.438 280 S N 1.414 117.289 115.700 0.291 0.000 2.633 280 S HA 0.166 4.635 4.470 -0.002 0.000 0.257 280 S C 0.890 175.680 174.600 0.318 0.000 1.265 280 S CA -0.284 58.084 58.200 0.280 0.000 0.980 280 S CB 0.421 63.739 63.200 0.198 0.000 1.017 280 S HN 0.647 nan 8.310 nan 0.000 0.577 281 E N 0.266 120.528 120.200 0.104 0.000 2.107 281 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 281 E C 1.337 177.918 176.600 -0.032 0.000 0.982 281 E CA 1.083 57.426 56.400 -0.095 0.000 0.809 281 E CB -0.152 29.416 29.700 -0.219 0.000 0.756 281 E HN 0.617 nan 8.360 nan 0.000 0.459 282 D N 1.036 121.428 120.400 -0.013 0.000 2.103 282 D HA -0.125 4.513 4.640 -0.002 0.000 0.199 282 D C 1.738 178.037 176.300 -0.001 0.000 0.978 282 D CA 0.875 54.847 54.000 -0.045 0.000 0.829 282 D CB -0.126 40.676 40.800 0.003 0.000 0.981 282 D HN 0.228 nan 8.370 nan 0.000 0.464 283 E N 0.930 121.196 120.200 0.111 0.000 2.160 283 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 283 E C 2.053 178.743 176.600 0.151 0.000 0.991 283 E CA 0.924 57.414 56.400 0.150 0.000 0.810 283 E CB -0.048 29.809 29.700 0.262 0.000 0.742 283 E HN 0.176 nan 8.360 nan 0.000 0.466 284 A N 1.569 124.524 122.820 0.224 0.000 1.972 284 A HA -0.196 4.122 4.320 -0.002 0.000 0.219 284 A C 1.933 179.643 177.584 0.211 0.000 1.169 284 A CA 1.243 53.462 52.037 0.302 0.000 0.635 284 A CB -0.161 19.185 19.000 0.577 0.000 0.810 284 A HN 0.052 nan 8.150 nan 0.000 0.446 285 K N -0.501 119.954 120.400 0.091 0.000 2.076 285 K HA 0.006 4.324 4.320 -0.002 0.000 0.204 285 K C 1.828 178.407 176.600 -0.034 0.000 1.051 285 K CA 1.163 57.453 56.287 0.004 0.000 0.949 285 K CB -0.303 32.108 32.500 -0.148 0.000 0.726 285 K HN 0.294 nan 8.250 nan 0.000 0.443 286 V N 1.226 121.073 119.914 -0.111 0.000 2.407 286 V HA -0.258 3.860 4.120 -0.002 0.000 0.248 286 V C 2.008 178.083 176.094 -0.032 0.000 1.055 286 V CA 1.412 63.600 62.300 -0.186 0.000 1.049 286 V CB -0.456 31.081 31.823 -0.476 0.000 0.662 286 V HN 0.392 nan 8.190 nan 0.000 0.455 287 C N 0.272 119.598 119.300 0.044 0.000 2.613 287 C HA 0.252 4.711 4.460 -0.002 0.000 0.273 287 C C 1.384 176.417 174.990 0.072 0.000 1.304 287 C CA -0.568 58.501 59.018 0.084 0.000 1.702 287 C CB -1.272 26.538 27.740 0.116 0.000 1.792 287 C HN 0.655 nan 8.230 nan 0.000 0.588 288 M N -0.325 119.314 119.600 0.065 0.000 2.461 288 M HA -0.145 4.333 4.480 -0.002 0.000 0.203 288 M C 0.461 176.814 176.300 0.089 0.000 0.428 288 M CA 0.810 56.148 55.300 0.064 0.000 0.509 288 M CB -2.338 30.279 32.600 0.027 0.000 1.851 288 M HN 0.484 nan 8.290 nan 0.000 0.834 289 V N -3.847 116.146 119.914 0.132 0.000 3.111 289 V HA 0.128 4.247 4.120 -0.002 0.000 0.343 289 V C 1.248 177.455 176.094 0.188 0.000 1.417 289 V CA -0.109 62.270 62.300 0.131 0.000 1.142 289 V CB -0.403 31.490 31.823 0.117 0.000 1.114 289 V HN 0.378 nan 8.190 nan 0.000 0.520 290 Y N 3.735 124.097 120.300 0.103 0.000 2.181 290 Y HA -0.179 4.369 4.550 -0.002 0.000 0.288 290 Y C 2.267 178.242 175.900 0.125 0.000 1.146 290 Y CA 2.323 60.497 58.100 0.124 0.000 1.164 290 Y CB -0.067 38.416 38.460 0.038 0.000 0.982 290 Y HN 0.589 nan 8.280 nan 0.000 0.515 291 D N -0.129 120.254 120.400 -0.028 0.000 2.265 291 D HA -0.214 4.425 4.640 -0.002 0.000 0.208 291 D C 1.473 177.716 176.300 -0.095 0.000 0.977 291 D CA 1.578 55.514 54.000 -0.107 0.000 0.871 291 D CB -0.638 40.160 40.800 -0.003 0.000 0.925 291 D HN 0.523 nan 8.370 nan 0.000 0.485 292 L N -1.353 119.851 121.223 -0.032 0.000 2.693 292 L HA 0.130 4.469 4.340 -0.002 0.000 0.235 292 L C 1.893 178.757 176.870 -0.010 0.000 1.127 292 L CA -0.489 54.340 54.840 -0.017 0.000 0.914 292 L CB -0.367 41.695 42.059 0.004 0.000 1.193 292 L HN -0.168 nan 8.230 nan 0.000 0.502 293 Y N 2.709 122.929 120.300 -0.134 0.000 2.100 293 Y HA -0.519 4.030 4.550 -0.002 0.000 0.267 293 Y C 2.712 178.579 175.900 -0.056 0.000 1.250 293 Y CA 3.212 61.254 58.100 -0.095 0.000 1.105 293 Y CB -0.316 38.024 38.460 -0.201 0.000 0.924 293 Y HN 0.215 nan 8.280 nan 0.000 0.508 294 K N -0.662 119.743 120.400 0.008 0.000 2.152 294 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 294 K C 1.858 178.405 176.600 -0.088 0.000 1.048 294 K CA 2.040 58.310 56.287 -0.029 0.000 0.933 294 K CB -1.865 30.646 32.500 0.019 0.000 0.721 294 K HN 0.687 nan 8.250 nan 0.000 0.447 295 T N -1.278 113.230 114.554 -0.078 0.000 3.144 295 T HA 0.329 4.677 4.350 -0.002 0.000 0.249 295 T C 0.553 175.208 174.700 -0.074 0.000 1.089 295 T CA -0.491 61.572 62.100 -0.062 0.000 0.989 295 T CB -0.653 68.194 68.868 -0.035 0.000 0.992 295 T HN 0.295 nan 8.240 nan 0.000 0.540 296 L N 3.733 124.879 121.223 -0.127 0.000 2.477 296 L HA 0.276 4.614 4.340 -0.002 0.000 0.272 296 L C 1.133 177.955 176.870 -0.079 0.000 1.157 296 L CA -0.339 54.437 54.840 -0.107 0.000 0.889 296 L CB 0.110 42.066 42.059 -0.171 0.000 1.158 296 L HN 0.406 nan 8.230 nan 0.000 0.473 297 T N 0.078 114.611 114.554 -0.035 0.000 2.936 297 T HA 0.382 4.730 4.350 -0.002 0.000 0.282 297 T C -1.938 172.760 174.700 -0.003 0.000 1.003 297 T CA -1.998 60.090 62.100 -0.020 0.000 1.005 297 T CB 1.822 70.684 68.868 -0.010 0.000 1.097 297 T HN 0.231 nan 8.240 nan 0.000 0.532 298 P HA -0.039 nan 4.420 nan 0.000 0.216 298 P C 1.461 178.780 177.300 0.032 0.000 1.150 298 P CA 0.401 63.510 63.100 0.016 0.000 0.837 298 P CB -0.045 31.662 31.700 0.012 0.000 0.786 299 I N -0.257 120.330 120.570 0.028 0.000 2.353 299 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 299 I C 1.955 178.118 176.117 0.077 0.000 1.119 299 I CA 1.594 62.919 61.300 0.043 0.000 1.417 299 I CB -0.847 37.164 38.000 0.019 0.000 1.078 299 I HN -0.074 nan 8.210 nan 0.000 0.421 300 S N 0.305 116.044 115.700 0.065 0.000 2.428 300 S HA 0.043 4.512 4.470 -0.002 0.000 0.230 300 S C 2.141 176.811 174.600 0.116 0.000 1.014 300 S CA 0.584 58.843 58.200 0.098 0.000 0.957 300 S CB -0.719 62.515 63.200 0.057 0.000 0.784 300 S HN 0.404 nan 8.310 nan 0.000 0.499 301 A N 2.045 124.913 122.820 0.080 0.000 1.929 301 A HA 0.454 4.772 4.320 -0.002 0.000 0.216 301 A C 2.492 180.139 177.584 0.106 0.000 1.176 301 A CA 1.294 53.379 52.037 0.081 0.000 0.628 301 A CB -1.381 17.651 19.000 0.055 0.000 0.816 301 A HN 0.733 nan 8.150 nan 0.000 0.444 302 A N -1.016 121.870 122.820 0.110 0.000 1.851 302 A HA -0.192 4.127 4.320 -0.002 0.000 0.216 302 A C 2.173 179.849 177.584 0.154 0.000 1.195 302 A CA 1.833 53.941 52.037 0.119 0.000 0.622 302 A CB -1.020 18.046 19.000 0.109 0.000 0.831 302 A HN 0.719 nan 8.150 nan 0.000 0.444 303 Y N 0.672 121.015 120.300 0.072 0.000 2.224 303 Y HA -0.064 4.485 4.550 -0.002 0.000 0.289 303 Y C 2.620 178.580 175.900 0.100 0.000 1.146 303 Y CA 0.935 59.086 58.100 0.084 0.000 1.182 303 Y CB -0.556 37.946 38.460 0.070 0.000 0.983 303 Y HN 0.313 nan 8.280 nan 0.000 0.524 304 A N 0.334 123.171 122.820 0.028 0.000 1.933 304 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 304 A C 2.326 179.906 177.584 -0.008 0.000 1.175 304 A CA 1.742 53.769 52.037 -0.017 0.000 0.628 304 A CB -0.482 18.569 19.000 0.086 0.000 0.814 304 A HN 0.525 nan 8.150 nan 0.000 0.444 305 R N -0.726 119.804 120.500 0.050 0.000 2.075 305 R HA 0.078 4.417 4.340 -0.002 0.000 0.226 305 R C 2.563 178.895 176.300 0.054 0.000 1.114 305 R CA 0.973 57.140 56.100 0.112 0.000 0.972 305 R CB -0.434 29.945 30.300 0.132 0.000 0.869 305 R HN 0.479 nan 8.270 nan 0.000 0.437 306 A N 1.488 124.301 122.820 -0.012 0.000 1.851 306 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 306 A C 2.135 179.661 177.584 -0.097 0.000 1.195 306 A CA 1.538 53.563 52.037 -0.020 0.000 0.622 306 A CB -0.524 18.497 19.000 0.035 0.000 0.831 306 A HN 0.211 nan 8.150 nan 0.000 0.444 307 R N -0.679 119.601 120.500 -0.366 0.000 2.189 307 R HA -0.065 4.274 4.340 -0.002 0.000 0.223 307 R C 2.019 178.282 176.300 -0.060 0.000 1.092 307 R CA 1.096 57.015 56.100 -0.302 0.000 0.989 307 R CB -0.455 29.460 30.300 -0.642 0.000 0.876 307 R HN 0.496 nan 8.270 nan 0.000 0.457 308 G N -0.464 108.337 108.800 0.001 0.000 2.572 308 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.216 308 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.216 308 G C 1.383 176.467 174.900 0.307 0.000 1.133 308 G CA 0.480 45.670 45.100 0.150 0.000 0.791 308 G HN 0.394 nan 8.290 nan 0.000 0.538 309 A N 0.011 122.981 122.820 0.249 0.000 1.908 309 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 309 A C 1.214 178.989 177.584 0.318 0.000 1.181 309 A CA 1.664 53.860 52.037 0.265 0.000 0.627 309 A CB -0.000 19.035 19.000 0.060 0.000 0.818 309 A HN 0.273 nan 8.150 nan 0.000 0.445 310 D N -2.084 118.447 120.400 0.219 0.000 2.364 310 D HA 0.298 4.937 4.640 -0.002 0.000 0.251 310 D C 0.776 177.178 176.300 0.170 0.000 1.282 310 D CA -0.398 53.726 54.000 0.207 0.000 0.927 310 D CB 0.351 41.256 40.800 0.174 0.000 1.267 310 D HN 0.217 nan 8.370 nan 0.000 0.531 311 R N 1.678 122.278 120.500 0.166 0.000 2.092 311 R HA -0.058 4.280 4.340 -0.002 0.000 0.231 311 R C 2.074 178.467 176.300 0.156 0.000 1.119 311 R CA 0.965 57.148 56.100 0.137 0.000 0.970 311 R CB 0.086 30.453 30.300 0.111 0.000 0.864 311 R HN 0.416 nan 8.270 nan 0.000 0.440 312 M N 0.431 120.116 119.600 0.143 0.000 2.067 312 M HA -0.154 4.325 4.480 -0.002 0.000 0.260 312 M C 1.772 178.169 176.300 0.162 0.000 1.069 312 M CA 1.866 57.242 55.300 0.126 0.000 1.117 312 M CB 0.105 32.753 32.600 0.080 0.000 1.334 312 M HN -0.008 nan 8.290 nan 0.000 0.407 313 S N 0.033 115.829 115.700 0.160 0.000 2.428 313 S HA -0.041 4.428 4.470 -0.002 0.000 0.230 313 S C 1.673 176.409 174.600 0.226 0.000 1.014 313 S CA 1.207 59.515 58.200 0.179 0.000 0.957 313 S CB -0.174 63.117 63.200 0.152 0.000 0.784 313 S HN 0.516 nan 8.310 nan 0.000 0.499 314 S N 1.237 117.063 115.700 0.211 0.000 2.595 314 S HA 0.125 4.594 4.470 -0.002 0.000 0.235 314 S C 0.306 175.049 174.600 0.238 0.000 0.974 314 S CA -0.122 58.202 58.200 0.207 0.000 0.942 314 S CB -0.463 62.828 63.200 0.152 0.000 0.766 314 S HN 0.526 nan 8.310 nan 0.000 0.536 315 F N 2.776 122.792 119.950 0.110 0.000 2.546 315 F HA 0.362 4.888 4.527 -0.001 0.000 0.388 315 F C 1.232 177.100 175.800 0.113 0.000 1.051 315 F CA 0.393 58.453 58.000 0.099 0.000 1.130 315 F CB -0.448 38.602 39.000 0.083 0.000 1.044 315 F HN 0.219 nan 8.300 nan 0.000 0.553 316 G N 4.069 112.763 108.800 -0.176 0.000 2.182 316 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.248 316 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.248 316 G C -0.286 174.680 174.900 0.111 0.000 1.042 316 G CA 0.050 45.119 45.100 -0.052 0.000 0.775 316 G HN 1.013 nan 8.290 nan 0.000 0.501 317 D N -0.689 119.797 120.400 0.143 0.000 2.358 317 D HA 0.506 5.145 4.640 -0.002 0.000 0.244 317 D C -0.122 176.302 176.300 0.206 0.000 1.163 317 D CA -0.847 53.286 54.000 0.221 0.000 0.945 317 D CB 0.933 41.889 40.800 0.260 0.000 1.152 317 D HN 0.081 nan 8.370 nan 0.000 0.451 318 F N 0.750 120.818 119.950 0.197 0.000 2.427 318 F HA 0.347 4.872 4.527 -0.003 0.000 0.346 318 F C -0.546 175.359 175.800 0.174 0.000 1.120 318 F CA -0.764 57.314 58.000 0.131 0.000 1.033 318 F CB 1.363 40.408 39.000 0.075 0.000 1.126 318 F HN 0.116 nan 8.300 nan 0.000 0.462 319 V N 4.897 124.724 119.914 -0.145 0.000 2.539 319 V HA 0.792 4.911 4.120 -0.002 0.000 0.292 319 V C -0.123 176.039 176.094 0.113 0.000 1.045 319 V CA -0.713 61.617 62.300 0.048 0.000 0.945 319 V CB 1.155 32.873 31.823 -0.175 0.000 0.993 319 V HN 0.914 nan 8.190 nan 0.000 0.464 320 A N 5.376 128.295 122.820 0.165 0.000 2.374 320 A HA 0.891 5.209 4.320 -0.002 0.000 0.305 320 A C -1.093 176.571 177.584 0.133 0.000 1.053 320 A CA -0.518 51.618 52.037 0.165 0.000 0.726 320 A CB 1.043 20.106 19.000 0.106 0.000 1.229 320 A HN 0.768 nan 8.150 nan 0.000 0.431 321 L N 2.242 123.544 121.223 0.132 0.000 2.365 321 L HA 0.421 4.760 4.340 -0.002 0.000 0.273 321 L C 1.330 178.260 176.870 0.100 0.000 1.000 321 L CA -0.540 54.346 54.840 0.076 0.000 0.819 321 L CB 2.353 44.415 42.059 0.004 0.000 1.284 321 L HN 0.884 nan 8.230 nan 0.000 0.418 322 S N -0.942 114.758 115.700 0.001 0.000 2.527 322 S HA 0.088 4.557 4.470 -0.002 0.000 0.222 322 S C 0.157 174.760 174.600 0.004 0.000 0.985 322 S CA 0.143 58.290 58.200 -0.087 0.000 0.921 322 S CB -0.163 62.948 63.200 -0.149 0.000 0.772 322 S HN 0.699 nan 8.310 nan 0.000 0.529 323 D N 0.180 120.588 120.400 0.014 0.000 2.477 323 D HA 0.539 5.177 4.640 -0.002 0.000 0.234 323 D C -0.808 175.465 176.300 -0.045 0.000 1.048 323 D CA -0.692 53.309 54.000 0.001 0.000 0.959 323 D CB 1.688 42.482 40.800 -0.010 0.000 1.408 323 D HN -0.057 nan 8.370 nan 0.000 0.496 324 V N 0.733 120.606 119.914 -0.068 0.000 2.814 324 V HA -0.111 4.007 4.120 -0.002 0.000 0.307 324 V C 0.523 176.523 176.094 -0.157 0.000 1.089 324 V CA -0.176 62.037 62.300 -0.146 0.000 1.212 324 V CB 0.560 32.330 31.823 -0.088 0.000 0.912 324 V HN 0.737 nan 8.190 nan 0.000 0.497 325 C N 6.625 125.763 119.300 -0.270 0.000 2.464 325 C HA 0.453 4.912 4.460 -0.002 0.000 0.370 325 C C 0.461 175.431 174.990 -0.033 0.000 1.267 325 C CA -0.846 58.085 59.018 -0.145 0.000 1.781 325 C CB -1.203 26.458 27.740 -0.132 0.000 2.431 325 C HN 1.064 nan 8.230 nan 0.000 0.556 326 D N 4.098 124.489 120.400 -0.016 0.000 2.511 326 D HA 0.225 4.863 4.640 -0.002 0.000 0.276 326 D C 0.987 177.294 176.300 0.012 0.000 1.220 326 D CA -0.609 53.392 54.000 0.002 0.000 1.077 326 D CB 0.263 41.061 40.800 -0.003 0.000 1.126 326 D HN 0.241 nan 8.370 nan 0.000 0.583 327 V N -0.268 119.651 119.914 0.008 0.000 2.283 327 V HA -0.062 4.056 4.120 -0.002 0.000 0.243 327 V C -0.931 175.164 176.094 0.001 0.000 1.039 327 V CA 1.657 63.959 62.300 0.004 0.000 1.016 327 V CB -1.515 30.308 31.823 0.000 0.000 0.650 327 V HN 0.522 nan 8.190 nan 0.000 0.449 328 P HA -0.139 nan 4.420 nan 0.000 0.216 328 P C 1.735 179.046 177.300 0.019 0.000 1.150 328 P CA 1.830 64.933 63.100 0.005 0.000 0.843 328 P CB -0.189 31.511 31.700 0.000 0.000 0.787 329 T N -0.876 113.689 114.554 0.018 0.000 2.777 329 T HA -0.072 4.276 4.350 -0.002 0.000 0.266 329 T C 1.929 176.619 174.700 -0.016 0.000 1.040 329 T CA 1.473 63.584 62.100 0.019 0.000 1.141 329 T CB -0.939 67.927 68.868 -0.003 0.000 0.868 329 T HN 0.044 nan 8.240 nan 0.000 0.444 330 A N 1.873 124.684 122.820 -0.015 0.000 1.933 330 A HA -0.107 4.211 4.320 -0.002 0.000 0.218 330 A C 2.264 179.820 177.584 -0.046 0.000 1.175 330 A CA 1.406 53.423 52.037 -0.033 0.000 0.628 330 A CB -0.408 18.588 19.000 -0.007 0.000 0.814 330 A HN 0.429 nan 8.150 nan 0.000 0.444 331 K N -0.444 119.942 120.400 -0.023 0.000 2.097 331 K HA 0.001 4.319 4.320 -0.002 0.000 0.205 331 K C 1.760 178.353 176.600 -0.013 0.000 1.050 331 K CA 1.331 57.604 56.287 -0.024 0.000 0.938 331 K CB -0.310 32.182 32.500 -0.013 0.000 0.718 331 K HN 0.546 nan 8.250 nan 0.000 0.442 332 I N 0.926 121.508 120.570 0.020 0.000 2.252 332 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 332 I C 2.230 178.385 176.117 0.063 0.000 1.102 332 I CA 1.256 62.596 61.300 0.066 0.000 1.385 332 I CB -0.254 37.837 38.000 0.151 0.000 1.064 332 I HN 0.116 nan 8.210 nan 0.000 0.414 333 I N -0.017 120.558 120.570 0.008 0.000 2.353 333 I HA -0.260 3.908 4.170 -0.002 0.000 0.248 333 I C 2.810 178.836 176.117 -0.151 0.000 1.119 333 I CA 1.066 62.328 61.300 -0.063 0.000 1.417 333 I CB -0.301 37.583 38.000 -0.194 0.000 1.078 333 I HN 0.216 nan 8.210 nan 0.000 0.421 334 S N 1.858 117.465 115.700 -0.156 0.000 2.372 334 S HA -0.264 4.204 4.470 -0.002 0.000 0.227 334 S C 2.145 176.662 174.600 -0.138 0.000 1.044 334 S CA 1.959 60.052 58.200 -0.178 0.000 1.050 334 S CB -0.299 62.827 63.200 -0.123 0.000 0.901 334 S HN 0.520 nan 8.310 nan 0.000 0.447 335 R N -0.004 120.446 120.500 -0.084 0.000 2.313 335 R HA 0.216 4.555 4.340 -0.002 0.000 0.199 335 R C 0.044 176.309 176.300 -0.058 0.000 0.958 335 R CA 0.242 56.304 56.100 -0.063 0.000 1.047 335 R CB -0.095 30.182 30.300 -0.038 0.000 0.955 335 R HN 0.326 nan 8.270 nan 0.000 0.481 336 E N 1.223 121.387 120.200 -0.060 0.000 2.243 336 E HA 0.274 4.622 4.350 -0.002 0.000 0.260 336 E C -0.718 175.813 176.600 -0.116 0.000 0.985 336 E CA -1.100 55.272 56.400 -0.047 0.000 0.858 336 E CB 2.204 31.919 29.700 0.026 0.000 1.210 336 E HN -0.137 nan 8.360 nan 0.000 0.411 337 V N 1.475 121.287 119.914 -0.170 0.000 2.368 337 V HA 0.278 4.396 4.120 -0.002 0.000 0.266 337 V C 0.246 176.200 176.094 -0.233 0.000 1.045 337 V CA -0.072 62.035 62.300 -0.320 0.000 0.899 337 V CB 0.808 32.177 31.823 -0.758 0.000 1.006 337 V HN 0.492 nan 8.190 nan 0.000 0.470 338 S N 2.603 118.231 115.700 -0.120 0.000 2.549 338 S HA 0.458 4.927 4.470 -0.002 0.000 0.280 338 S C 0.150 174.875 174.600 0.208 0.000 1.109 338 S CA -0.656 57.572 58.200 0.047 0.000 0.905 338 S CB 2.044 65.295 63.200 0.085 0.000 1.081 338 S HN 0.717 nan 8.310 nan 0.000 0.477 339 D N 2.188 122.675 120.400 0.145 0.000 2.277 339 D HA 0.305 4.944 4.640 -0.002 0.000 0.209 339 D C 0.865 176.999 176.300 -0.276 0.000 0.970 339 D CA 1.046 55.093 54.000 0.079 0.000 0.874 339 D CB 0.445 41.304 40.800 0.098 0.000 0.982 339 D HN 0.706 nan 8.370 nan 0.000 0.504 340 G N -0.287 108.091 108.800 -0.702 0.000 2.550 340 G HA2 0.569 4.528 3.960 -0.002 0.000 0.293 340 G HA3 0.569 4.528 3.960 -0.002 0.000 0.293 340 G C -1.879 171.909 174.900 -1.853 0.000 1.402 340 G CA -0.586 43.584 45.100 -1.550 0.000 0.784 340 G HN 0.069 nan 8.290 nan 0.000 0.482 341 I N -0.237 119.470 120.570 -1.439 0.000 2.775 341 I HA 0.707 4.876 4.170 -0.002 0.000 0.295 341 I C -1.795 174.283 176.117 -0.064 0.000 1.287 341 I CA -1.153 59.752 61.300 -0.659 0.000 1.029 341 I CB 2.087 39.992 38.000 -0.159 0.000 1.282 341 I HN 0.661 nan 8.210 nan 0.000 0.426 342 I N 7.085 127.778 120.570 0.206 0.000 2.509 342 I HA 0.889 5.058 4.170 -0.002 0.000 0.293 342 I C -1.038 175.166 176.117 0.145 0.000 1.020 342 I CA -0.160 61.277 61.300 0.228 0.000 1.088 342 I CB 1.640 39.774 38.000 0.222 0.000 1.267 342 I HN 0.775 nan 8.210 nan 0.000 0.430 343 A N 7.557 130.386 122.820 0.015 0.000 2.602 343 A HA 0.702 5.021 4.320 -0.002 0.000 0.290 343 A C -2.642 174.806 177.584 -0.226 0.000 1.114 343 A CA -0.921 51.048 52.037 -0.112 0.000 0.683 343 A CB 1.367 20.081 19.000 -0.476 0.000 1.281 343 A HN 0.506 nan 8.150 nan 0.000 0.416 344 P HA 0.173 nan 4.420 nan 0.000 0.229 344 P C 0.721 177.938 177.300 -0.138 0.000 1.160 344 P CA 1.633 64.682 63.100 -0.085 0.000 0.777 344 P CB 0.447 32.231 31.700 0.140 0.000 0.814 345 G N -1.496 107.128 108.800 -0.293 0.000 2.451 345 G HA2 0.476 4.435 3.960 -0.002 0.000 0.292 345 G HA3 0.476 4.435 3.960 -0.002 0.000 0.292 345 G C -2.355 172.242 174.900 -0.505 0.000 1.427 345 G CA -0.620 44.350 45.100 -0.216 0.000 0.792 345 G HN -0.110 nan 8.290 nan 0.000 0.498 346 Y N -0.092 120.199 120.300 -0.016 0.000 2.457 346 Y HA 0.518 5.066 4.550 -0.002 0.000 0.343 346 Y C 0.275 176.167 175.900 -0.013 0.000 0.994 346 Y CA -0.899 57.191 58.100 -0.015 0.000 1.031 346 Y CB 2.198 40.645 38.460 -0.021 0.000 1.246 346 Y HN 0.560 nan 8.280 nan 0.000 0.449 347 E N 1.223 121.492 120.200 0.115 0.000 2.360 347 E HA 0.217 4.565 4.350 -0.002 0.000 0.269 347 E C 1.149 177.793 176.600 0.073 0.000 1.022 347 E CA 0.630 57.070 56.400 0.066 0.000 0.887 347 E CB 0.939 30.661 29.700 0.037 0.000 0.990 347 E HN 0.912 nan 8.360 nan 0.000 0.426 348 E N 3.421 123.648 120.200 0.045 0.000 2.113 348 E HA -0.363 3.986 4.350 -0.002 0.000 0.210 348 E C 1.732 178.344 176.600 0.021 0.000 1.040 348 E CA 2.284 58.701 56.400 0.029 0.000 0.847 348 E CB -0.669 29.040 29.700 0.015 0.000 0.755 348 E HN 0.763 nan 8.360 nan 0.000 0.459 349 E N -0.604 119.607 120.200 0.018 0.000 2.077 349 E HA -0.048 4.301 4.350 -0.002 0.000 0.193 349 E C 2.476 179.083 176.600 0.012 0.000 0.989 349 E CA 0.888 57.293 56.400 0.008 0.000 0.800 349 E CB -0.253 29.450 29.700 0.005 0.000 0.746 349 E HN 0.554 nan 8.360 nan 0.000 0.452 350 A N 1.159 124.002 122.820 0.037 0.000 1.865 350 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 350 A C 2.141 179.752 177.584 0.044 0.000 1.191 350 A CA 1.394 53.466 52.037 0.059 0.000 0.623 350 A CB -0.782 18.289 19.000 0.118 0.000 0.826 350 A HN 0.350 nan 8.150 nan 0.000 0.444 351 L N -0.040 121.210 121.223 0.044 0.000 2.079 351 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 351 L C 2.432 179.259 176.870 -0.072 0.000 1.081 351 L CA 2.809 57.607 54.840 -0.071 0.000 0.752 351 L CB -1.052 40.966 42.059 -0.068 0.000 0.896 351 L HN 0.414 nan 8.230 nan 0.000 0.433 352 T N -0.248 114.284 114.554 -0.038 0.000 2.701 352 T HA -0.127 4.222 4.350 -0.002 0.000 0.263 352 T C 1.953 176.625 174.700 -0.047 0.000 1.040 352 T CA 1.950 64.026 62.100 -0.039 0.000 1.147 352 T CB -0.290 68.563 68.868 -0.026 0.000 0.865 352 T HN 0.317 nan 8.240 nan 0.000 0.426 353 I N 0.871 121.415 120.570 -0.044 0.000 2.142 353 I HA -0.161 4.008 4.170 -0.002 0.000 0.240 353 I C 2.338 178.399 176.117 -0.093 0.000 1.078 353 I CA 1.314 62.577 61.300 -0.061 0.000 1.343 353 I CB -0.500 37.468 38.000 -0.054 0.000 1.046 353 I HN 0.170 nan 8.210 nan 0.000 0.405 354 L N 0.037 121.206 121.223 -0.089 0.000 2.043 354 L HA -0.236 4.102 4.340 -0.002 0.000 0.212 354 L C 2.573 179.412 176.870 -0.052 0.000 1.075 354 L CA 1.329 56.101 54.840 -0.114 0.000 0.752 354 L CB -0.652 41.395 42.059 -0.021 0.000 0.891 354 L HN 0.205 nan 8.230 nan 0.000 0.432 355 S N -0.545 115.130 115.700 -0.042 0.000 2.469 355 S HA -0.136 4.332 4.470 -0.002 0.000 0.238 355 S C 1.793 176.379 174.600 -0.023 0.000 0.998 355 S CA 1.021 59.208 58.200 -0.022 0.000 0.957 355 S CB -0.119 63.051 63.200 -0.051 0.000 0.764 355 S HN 0.418 nan 8.310 nan 0.000 0.514 356 K N 1.020 121.388 120.400 -0.054 0.000 2.243 356 K HA 0.095 4.414 4.320 -0.002 0.000 0.201 356 K C 0.490 177.051 176.600 -0.066 0.000 1.051 356 K CA 0.395 56.650 56.287 -0.054 0.000 0.970 356 K CB 0.109 32.572 32.500 -0.061 0.000 0.755 356 K HN 0.270 nan 8.250 nan 0.000 0.465 357 K N 1.609 121.935 120.400 -0.123 0.000 2.455 357 K HA -0.038 4.280 4.320 -0.002 0.000 0.269 357 K C -0.152 176.428 176.600 -0.034 0.000 0.972 357 K CA 0.438 56.625 56.287 -0.167 0.000 0.938 357 K CB 0.226 32.434 32.500 -0.488 0.000 0.931 357 K HN -0.006 nan 8.250 nan 0.000 0.507 358 K N 2.483 122.865 120.400 -0.030 0.000 3.177 358 K HA -0.320 3.999 4.320 -0.002 0.000 0.266 358 K C -0.690 175.923 176.600 0.022 0.000 0.937 358 K CA 0.625 56.925 56.287 0.020 0.000 0.702 358 K CB -1.401 31.149 32.500 0.084 0.000 1.365 358 K HN 0.769 nan 8.250 nan 0.000 0.466 359 N N -1.821 116.880 118.700 0.001 0.000 2.741 359 N HA -0.209 4.530 4.740 -0.002 0.000 0.250 359 N C 0.681 176.193 175.510 0.003 0.000 1.115 359 N CA 1.669 54.720 53.050 0.001 0.000 0.724 359 N CB -1.401 37.091 38.487 0.008 0.000 1.090 359 N HN 0.904 nan 8.380 nan 0.000 0.558 360 G N -0.549 108.254 108.800 0.005 0.000 2.148 360 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.254 360 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.254 360 G C 0.608 175.519 174.900 0.017 0.000 0.981 360 G CA 0.496 45.600 45.100 0.006 0.000 0.670 360 G HN 0.493 nan 8.290 nan 0.000 0.528 361 N N -0.688 118.033 118.700 0.035 0.000 2.236 361 N HA 0.109 4.848 4.740 -0.002 0.000 0.196 361 N C 0.452 175.991 175.510 0.047 0.000 1.114 361 N CA -0.282 52.785 53.050 0.028 0.000 0.859 361 N CB 0.277 38.780 38.487 0.026 0.000 0.982 361 N HN 0.527 nan 8.380 nan 0.000 0.493 362 Y N 1.911 122.171 120.300 -0.067 0.000 2.717 362 Y HA -0.065 4.484 4.550 -0.003 0.000 0.330 362 Y C 0.448 176.291 175.900 -0.094 0.000 1.217 362 Y CA -0.566 57.481 58.100 -0.088 0.000 1.506 362 Y CB 0.318 38.709 38.460 -0.114 0.000 1.268 362 Y HN 0.024 nan 8.280 nan 0.000 0.561 363 C N 7.947 126.896 119.300 -0.585 0.000 2.555 363 C HA 0.511 4.969 4.460 -0.002 0.000 0.385 363 C C -0.545 174.111 174.990 -0.556 0.000 1.296 363 C CA -0.643 58.123 59.018 -0.420 0.000 1.757 363 C CB -2.053 25.578 27.740 -0.182 0.000 2.445 363 C HN 0.603 nan 8.230 nan 0.000 0.571 364 V N 8.861 128.584 119.914 -0.319 0.000 2.376 364 V HA 0.409 4.527 4.120 -0.002 0.000 0.287 364 V C -0.098 175.893 176.094 -0.173 0.000 1.015 364 V CA -0.259 61.859 62.300 -0.304 0.000 0.834 364 V CB 1.066 32.647 31.823 -0.403 0.000 1.001 364 V HN 0.718 nan 8.190 nan 0.000 0.428 365 L N 4.307 125.514 121.223 -0.027 0.000 2.329 365 L HA 0.641 4.979 4.340 -0.002 0.000 0.279 365 L C -0.190 176.726 176.870 0.076 0.000 1.014 365 L CA -0.465 54.375 54.840 -0.000 0.000 0.814 365 L CB 1.943 44.007 42.059 0.008 0.000 1.257 365 L HN 0.607 nan 8.230 nan 0.000 0.424 366 Q N 3.091 122.895 119.800 0.006 0.000 2.348 366 Q HA 0.485 4.823 4.340 -0.002 0.000 0.265 366 Q C -1.027 174.841 176.000 -0.220 0.000 0.998 366 Q CA -0.828 54.974 55.803 -0.001 0.000 0.831 366 Q CB 1.853 30.627 28.738 0.060 0.000 1.251 366 Q HN 0.548 nan 8.270 nan 0.000 0.456 367 M N 3.582 122.920 119.600 -0.435 0.000 2.300 367 M HA 0.273 4.751 4.480 -0.002 0.000 0.348 367 M C -1.061 174.936 176.300 -0.505 0.000 1.151 367 M CA -0.498 54.385 55.300 -0.695 0.000 1.046 367 M CB 1.414 33.105 32.600 -1.515 0.000 1.647 367 M HN 0.518 nan 8.290 nan 0.000 0.451 368 D N 3.199 123.412 120.400 -0.313 0.000 2.339 368 D HA 0.055 4.694 4.640 -0.002 0.000 0.256 368 D C 0.409 176.745 176.300 0.060 0.000 1.214 368 D CA 0.113 54.058 54.000 -0.091 0.000 0.877 368 D CB 0.972 41.756 40.800 -0.026 0.000 1.111 368 D HN 0.821 nan 8.370 nan 0.000 0.478 369 Q N 1.809 121.714 119.800 0.174 0.000 2.488 369 Q HA -0.037 4.301 4.340 -0.002 0.000 0.211 369 Q C 1.043 177.202 176.000 0.264 0.000 0.967 369 Q CA 0.698 56.740 55.803 0.398 0.000 0.926 369 Q CB 0.122 29.067 28.738 0.346 0.000 0.992 369 Q HN 0.188 nan 8.270 nan 0.000 0.506 370 S N -0.130 115.678 115.700 0.181 0.000 2.458 370 S HA -0.029 4.440 4.470 -0.002 0.000 0.223 370 S C 0.114 174.796 174.600 0.136 0.000 1.019 370 S CA -0.372 57.903 58.200 0.125 0.000 0.937 370 S CB -0.274 62.978 63.200 0.087 0.000 0.788 370 S HN 0.542 nan 8.310 nan 0.000 0.511 371 Y N 3.784 124.124 120.300 0.066 0.000 2.904 371 Y HA 0.049 4.597 4.550 -0.002 0.000 0.336 371 Y C -0.023 175.923 175.900 0.077 0.000 1.263 371 Y CA 0.141 58.272 58.100 0.052 0.000 1.547 371 Y CB 0.162 38.636 38.460 0.024 0.000 1.272 371 Y HN -0.019 nan 8.280 nan 0.000 0.596 372 K N 8.132 128.023 120.400 -0.849 0.000 2.507 372 K HA 0.343 4.661 4.320 -0.002 0.000 0.251 372 K C -2.655 173.435 176.600 -0.849 0.000 0.943 372 K CA -1.952 53.958 56.287 -0.629 0.000 0.794 372 K CB 1.840 34.181 32.500 -0.265 0.000 1.188 372 K HN 0.477 nan 8.250 nan 0.000 0.428 373 P HA 0.091 nan 4.420 nan 0.000 0.274 373 P C -0.832 176.391 177.300 -0.129 0.000 1.237 373 P CA -0.252 62.697 63.100 -0.251 0.000 0.793 373 P CB 0.740 32.423 31.700 -0.028 0.000 0.977 374 D N 1.062 121.431 120.400 -0.051 0.000 2.339 374 D HA 0.025 4.664 4.640 -0.002 0.000 0.245 374 D C 1.453 177.747 176.300 -0.010 0.000 1.115 374 D CA -0.179 53.805 54.000 -0.028 0.000 0.917 374 D CB 0.993 41.791 40.800 -0.003 0.000 1.192 374 D HN 0.406 nan 8.370 nan 0.000 0.428 375 E N 0.489 120.684 120.200 -0.009 0.000 2.085 375 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 375 E C 0.176 176.784 176.600 0.014 0.000 0.994 375 E CA 0.815 57.215 56.400 0.001 0.000 0.801 375 E CB 0.135 29.833 29.700 -0.003 0.000 0.743 375 E HN 0.346 nan 8.360 nan 0.000 0.453 376 N N 1.635 120.344 118.700 0.014 0.000 2.518 376 N HA 0.086 4.825 4.740 -0.002 0.000 0.283 376 N C -0.524 175.004 175.510 0.029 0.000 1.119 376 N CA 0.168 53.231 53.050 0.022 0.000 0.983 376 N CB 1.235 39.732 38.487 0.017 0.000 1.139 376 N HN 0.162 nan 8.380 nan 0.000 0.465 377 E N -0.754 119.469 120.200 0.038 0.000 2.314 377 E HA 0.547 4.896 4.350 -0.002 0.000 0.272 377 E C -1.381 175.249 176.600 0.050 0.000 0.884 377 E CA -0.985 55.441 56.400 0.044 0.000 0.753 377 E CB 2.147 31.882 29.700 0.058 0.000 1.213 377 E HN 0.133 nan 8.360 nan 0.000 0.432 378 V N 2.206 122.149 119.914 0.048 0.000 2.769 378 V HA 0.719 4.838 4.120 -0.002 0.000 0.312 378 V C -1.263 174.886 176.094 0.092 0.000 1.061 378 V CA -0.619 61.721 62.300 0.066 0.000 0.931 378 V CB 1.701 33.547 31.823 0.039 0.000 1.010 378 V HN 0.853 nan 8.190 nan 0.000 0.433 379 R N 2.610 123.187 120.500 0.127 0.000 2.725 379 R HA 0.705 5.044 4.340 -0.002 0.000 0.277 379 R C -1.279 175.133 176.300 0.188 0.000 0.987 379 R CA -0.630 55.556 56.100 0.144 0.000 0.901 379 R CB 1.883 32.252 30.300 0.116 0.000 1.207 379 R HN 0.516 nan 8.270 nan 0.000 0.463 380 T N 3.226 117.897 114.554 0.195 0.000 2.799 380 T HA 0.417 4.765 4.350 -0.002 0.000 0.286 380 T C -0.979 173.769 174.700 0.081 0.000 0.973 380 T CA -0.524 61.665 62.100 0.149 0.000 1.035 380 T CB 0.974 69.942 68.868 0.168 0.000 0.932 380 T HN 0.404 nan 8.240 nan 0.000 0.469 381 L N 4.804 126.051 121.223 0.039 0.000 2.439 381 L HA 0.534 4.873 4.340 -0.002 0.000 0.270 381 L C -0.224 176.734 176.870 0.147 0.000 0.972 381 L CA -0.907 53.981 54.840 0.080 0.000 0.836 381 L CB 0.658 42.758 42.059 0.067 0.000 1.255 381 L HN 0.693 nan 8.230 nan 0.000 0.404 382 F N 5.714 125.638 119.950 -0.044 0.000 3.079 382 F HA -0.140 4.386 4.527 -0.002 0.000 0.274 382 F C 1.312 177.069 175.800 -0.072 0.000 0.940 382 F CA 1.700 59.673 58.000 -0.046 0.000 0.932 382 F CB -1.035 37.941 39.000 -0.039 0.000 0.891 382 F HN 1.071 nan 8.300 nan 0.000 0.722 383 G N -0.449 108.282 108.800 -0.115 0.000 2.234 383 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.260 383 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.260 383 G C 0.372 175.055 174.900 -0.362 0.000 0.987 383 G CA 0.227 45.181 45.100 -0.244 0.000 0.625 383 G HN 0.718 nan 8.290 nan 0.000 0.532 384 L N 0.754 121.807 121.223 -0.285 0.000 2.387 384 L HA 0.643 4.982 4.340 -0.002 0.000 0.266 384 L C 0.295 176.913 176.870 -0.421 0.000 1.059 384 L CA -1.239 53.410 54.840 -0.319 0.000 0.801 384 L CB 1.111 43.121 42.059 -0.082 0.000 1.223 384 L HN 0.091 nan 8.230 nan 0.000 0.456 385 H N 2.017 121.113 119.070 0.044 0.000 2.489 385 H HA 0.510 5.065 4.556 -0.002 0.000 0.343 385 H C -0.730 174.626 175.328 0.047 0.000 1.086 385 H CA -0.556 55.521 56.048 0.048 0.000 1.198 385 H CB 2.166 31.954 29.762 0.043 0.000 1.490 385 H HN 0.311 nan 8.280 nan 0.000 0.504 386 L N 1.443 122.762 121.223 0.159 0.000 2.325 386 L HA 0.423 4.761 4.340 -0.002 0.000 0.278 386 L C 0.430 177.364 176.870 0.106 0.000 1.023 386 L CA -0.535 54.370 54.840 0.108 0.000 0.811 386 L CB 1.907 44.017 42.059 0.084 0.000 1.249 386 L HN 0.433 nan 8.230 nan 0.000 0.431 387 S N 1.761 117.510 115.700 0.082 0.000 2.549 387 S HA 0.751 5.220 4.470 -0.002 0.000 0.280 387 S C -1.225 173.408 174.600 0.054 0.000 1.109 387 S CA -0.477 57.762 58.200 0.065 0.000 0.905 387 S CB 1.797 65.031 63.200 0.055 0.000 1.081 387 S HN 0.718 nan 8.310 nan 0.000 0.477 388 Q N 1.618 121.447 119.800 0.049 0.000 2.841 388 Q HA 0.476 4.815 4.340 -0.002 0.000 0.309 388 Q C -1.831 174.192 176.000 0.037 0.000 0.868 388 Q CA -1.207 54.623 55.803 0.044 0.000 0.760 388 Q CB 0.705 29.476 28.738 0.054 0.000 1.454 388 Q HN 0.421 nan 8.270 nan 0.000 0.449 389 K N 1.764 122.183 120.400 0.031 0.000 2.201 389 K HA 0.276 4.594 4.320 -0.002 0.000 0.278 389 K C -0.331 176.289 176.600 0.033 0.000 1.027 389 K CA -0.319 55.983 56.287 0.024 0.000 0.909 389 K CB 0.870 33.378 32.500 0.013 0.000 1.062 389 K HN 0.765 nan 8.250 nan 0.000 0.465 390 R N 2.493 123.016 120.500 0.037 0.000 2.863 390 R HA 0.037 4.375 4.340 -0.002 0.000 0.273 390 R C 0.052 176.373 176.300 0.035 0.000 1.057 390 R CA -0.404 55.727 56.100 0.052 0.000 1.191 390 R CB 0.080 30.417 30.300 0.062 0.000 1.104 390 R HN 0.422 nan 8.270 nan 0.000 0.519 391 N N 0.947 119.668 118.700 0.036 0.000 2.482 391 N HA 0.029 4.768 4.740 -0.002 0.000 0.242 391 N C -0.912 174.591 175.510 -0.012 0.000 1.100 391 N CA -0.196 52.851 53.050 -0.006 0.000 0.946 391 N CB 0.223 38.684 38.487 -0.044 0.000 1.227 391 N HN 0.502 nan 8.380 nan 0.000 0.508 392 N N 1.434 120.127 118.700 -0.011 0.000 2.276 392 N HA 0.086 4.825 4.740 -0.002 0.000 0.212 392 N C 0.401 175.893 175.510 -0.029 0.000 1.127 392 N CA -0.105 52.940 53.050 -0.008 0.000 0.834 392 N CB 0.350 38.833 38.487 -0.007 0.000 1.014 392 N HN 0.527 nan 8.380 nan 0.000 0.491 393 G N 0.760 109.529 108.800 -0.052 0.000 2.178 393 G HA2 0.077 4.035 3.960 -0.002 0.000 0.244 393 G HA3 0.077 4.035 3.960 -0.002 0.000 0.244 393 G C 0.288 175.149 174.900 -0.065 0.000 1.213 393 G CA -0.018 45.039 45.100 -0.071 0.000 0.912 393 G HN 0.004 nan 8.290 nan 0.000 0.474 394 V N 3.434 123.308 119.914 -0.066 0.000 2.461 394 V HA 0.198 4.317 4.120 -0.002 0.000 0.275 394 V C 0.383 176.427 176.094 -0.083 0.000 1.047 394 V CA -0.458 61.807 62.300 -0.058 0.000 0.955 394 V CB 1.504 33.294 31.823 -0.054 0.000 0.988 394 V HN 0.479 nan 8.190 nan 0.000 0.471 395 V N 5.911 125.794 119.914 -0.053 0.000 2.313 395 V HA 0.539 4.658 4.120 -0.002 0.000 0.278 395 V C -0.469 175.623 176.094 -0.003 0.000 1.017 395 V CA -0.427 61.839 62.300 -0.057 0.000 0.823 395 V CB 1.205 33.037 31.823 0.015 0.000 1.010 395 V HN 1.123 nan 8.190 nan 0.000 0.443 396 D N 3.461 123.837 120.400 -0.040 0.000 2.664 396 D HA 0.476 5.114 4.640 -0.002 0.000 0.292 396 D C 1.005 177.351 176.300 0.076 0.000 1.214 396 D CA -0.110 53.912 54.000 0.037 0.000 0.932 396 D CB 1.467 42.267 40.800 -0.001 0.000 1.420 396 D HN 0.201 nan 8.370 nan 0.000 0.471 397 K N 0.213 120.690 120.400 0.127 0.000 2.071 397 K HA -0.240 4.078 4.320 -0.002 0.000 0.217 397 K C 1.980 178.651 176.600 0.117 0.000 1.054 397 K CA 3.377 59.769 56.287 0.175 0.000 0.937 397 K CB -1.992 30.559 32.500 0.085 0.000 0.719 397 K HN 0.724 nan 8.250 nan 0.000 0.454 398 S N 0.512 116.218 115.700 0.009 0.000 2.440 398 S HA -0.099 4.369 4.470 -0.002 0.000 0.238 398 S C 2.068 176.594 174.600 -0.124 0.000 1.010 398 S CA 1.388 59.568 58.200 -0.035 0.000 0.972 398 S CB -0.405 62.770 63.200 -0.042 0.000 0.774 398 S HN 0.541 nan 8.310 nan 0.000 0.501 399 L N 0.363 121.413 121.223 -0.287 0.000 2.191 399 L HA 0.168 4.507 4.340 -0.002 0.000 0.212 399 L C 1.190 177.714 176.870 -0.576 0.000 1.103 399 L CA 1.588 56.115 54.840 -0.521 0.000 0.769 399 L CB -0.632 40.930 42.059 -0.828 0.000 0.908 399 L HN 0.361 nan 8.230 nan 0.000 0.438 400 F N -1.431 118.509 119.950 -0.016 0.000 2.641 400 F HA 0.195 4.721 4.527 -0.002 0.000 0.302 400 F C 2.268 178.062 175.800 -0.010 0.000 1.098 400 F CA 0.408 58.401 58.000 -0.011 0.000 1.318 400 F CB -0.998 37.989 39.000 -0.021 0.000 1.035 400 F HN 0.139 nan 8.300 nan 0.000 0.551 401 S N -0.837 114.917 115.700 0.090 0.000 2.481 401 S HA -0.158 4.311 4.470 -0.002 0.000 0.231 401 S C 1.223 175.853 174.600 0.049 0.000 0.996 401 S CA 0.670 58.906 58.200 0.061 0.000 0.942 401 S CB -0.577 62.637 63.200 0.024 0.000 0.768 401 S HN 0.339 nan 8.310 nan 0.000 0.520 402 N N 2.030 120.761 118.700 0.052 0.000 3.052 402 N HA 0.167 4.905 4.740 -0.002 0.000 0.302 402 N C -0.837 174.712 175.510 0.066 0.000 1.332 402 N CA -0.232 52.849 53.050 0.050 0.000 1.129 402 N CB -0.141 38.374 38.487 0.047 0.000 1.436 402 N HN 0.155 nan 8.380 nan 0.000 0.536 403 V N 2.145 122.093 119.914 0.056 0.000 2.400 403 V HA -0.052 4.066 4.120 -0.002 0.000 0.263 403 V C 1.757 177.858 176.094 0.012 0.000 1.026 403 V CA -0.012 62.313 62.300 0.041 0.000 1.077 403 V CB 0.031 31.875 31.823 0.036 0.000 1.054 403 V HN 0.410 nan 8.190 nan 0.000 0.477 404 V N 2.272 122.175 119.914 -0.017 0.000 3.306 404 V HA 0.017 4.136 4.120 -0.002 0.000 0.264 404 V C 1.197 177.260 176.094 -0.051 0.000 1.149 404 V CA 0.743 63.018 62.300 -0.042 0.000 1.143 404 V CB -1.066 30.703 31.823 -0.091 0.000 0.767 404 V HN 0.842 nan 8.190 nan 0.000 0.476 405 T N -1.812 112.713 114.554 -0.047 0.000 2.813 405 T HA 0.264 4.613 4.350 -0.002 0.000 0.297 405 T C 0.882 175.570 174.700 -0.020 0.000 1.036 405 T CA -0.178 61.900 62.100 -0.038 0.000 1.044 405 T CB 1.241 70.090 68.868 -0.031 0.000 0.993 405 T HN 0.349 nan 8.240 nan 0.000 0.535 406 K N 0.597 120.986 120.400 -0.019 0.000 2.032 406 K HA -0.114 4.205 4.320 -0.002 0.000 0.209 406 K C 1.158 177.754 176.600 -0.007 0.000 1.048 406 K CA 1.103 57.383 56.287 -0.012 0.000 0.927 406 K CB -0.223 32.269 32.500 -0.013 0.000 0.712 406 K HN 0.548 nan 8.250 nan 0.000 0.441 407 N N 1.604 120.301 118.700 -0.005 0.000 2.442 407 N HA -0.007 4.731 4.740 -0.002 0.000 0.265 407 N C -0.433 175.082 175.510 0.009 0.000 1.138 407 N CA 0.470 53.521 53.050 0.002 0.000 0.956 407 N CB 0.773 39.262 38.487 0.004 0.000 1.067 407 N HN 0.060 nan 8.380 nan 0.000 0.474 408 K N 1.594 122.000 120.400 0.010 0.000 2.469 408 K HA 0.173 4.492 4.320 -0.002 0.000 0.204 408 K C -0.895 175.712 176.600 0.012 0.000 1.047 408 K CA -0.318 55.976 56.287 0.013 0.000 1.072 408 K CB 0.838 33.343 32.500 0.008 0.000 0.863 408 K HN 0.457 nan 8.250 nan 0.000 0.530 409 D N 2.189 122.597 120.400 0.014 0.000 2.422 409 D HA 0.045 4.684 4.640 -0.002 0.000 0.227 409 D C -0.636 175.662 176.300 -0.003 0.000 1.190 409 D CA -0.198 53.804 54.000 0.005 0.000 0.905 409 D CB 0.947 41.751 40.800 0.007 0.000 1.034 409 D HN -0.052 nan 8.370 nan 0.000 0.507 410 L N 4.792 125.995 121.223 -0.034 0.000 2.282 410 L HA 0.288 4.627 4.340 -0.002 0.000 0.287 410 L C -2.238 174.532 176.870 -0.167 0.000 1.075 410 L CA -1.639 53.136 54.840 -0.108 0.000 0.839 410 L CB 0.456 42.459 42.059 -0.093 0.000 1.219 410 L HN 0.031 nan 8.230 nan 0.000 0.434 411 P HA -0.031 nan 4.420 nan 0.000 0.266 411 P C 0.599 177.770 177.300 -0.216 0.000 1.186 411 P CA 0.011 62.989 63.100 -0.203 0.000 0.767 411 P CB 0.612 32.168 31.700 -0.239 0.000 0.820 412 E N 1.123 121.242 120.200 -0.135 0.000 2.097 412 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 412 E C 1.765 178.282 176.600 -0.139 0.000 1.000 412 E CA 2.094 58.427 56.400 -0.113 0.000 0.804 412 E CB -0.402 29.257 29.700 -0.067 0.000 0.740 412 E HN 0.592 nan 8.360 nan 0.000 0.454 413 S N 0.006 115.619 115.700 -0.146 0.000 2.461 413 S HA 0.104 4.573 4.470 -0.002 0.000 0.228 413 S C 2.092 176.556 174.600 -0.226 0.000 1.005 413 S CA 0.733 58.850 58.200 -0.139 0.000 0.942 413 S CB 0.199 63.347 63.200 -0.086 0.000 0.776 413 S HN 0.234 nan 8.310 nan 0.000 0.514 414 A N 1.933 124.516 122.820 -0.394 0.000 1.897 414 A HA 0.286 4.604 4.320 -0.002 0.000 0.215 414 A C 2.226 179.527 177.584 -0.471 0.000 1.181 414 A CA 0.892 52.544 52.037 -0.641 0.000 0.620 414 A CB -0.773 17.414 19.000 -1.355 0.000 0.821 414 A HN 0.500 nan 8.150 nan 0.000 0.443 415 L N -0.707 120.280 121.223 -0.392 0.000 2.017 415 L HA -0.205 4.134 4.340 -0.002 0.000 0.208 415 L C 2.850 179.528 176.870 -0.319 0.000 1.073 415 L CA 1.798 56.411 54.840 -0.378 0.000 0.745 415 L CB -0.374 41.560 42.059 -0.208 0.000 0.894 415 L HN 0.495 nan 8.230 nan 0.000 0.432 416 R N 0.064 120.443 120.500 -0.202 0.000 2.083 416 R HA -0.209 4.130 4.340 -0.002 0.000 0.237 416 R C 1.783 178.003 176.300 -0.133 0.000 1.137 416 R CA 2.186 58.210 56.100 -0.127 0.000 0.951 416 R CB -0.282 29.967 30.300 -0.085 0.000 0.851 416 R HN 0.346 nan 8.270 nan 0.000 0.434 417 D N 0.679 120.985 120.400 -0.157 0.000 2.117 417 D HA -0.124 4.515 4.640 -0.002 0.000 0.198 417 D C 2.044 178.249 176.300 -0.158 0.000 0.982 417 D CA 0.942 54.868 54.000 -0.123 0.000 0.828 417 D CB -0.173 40.569 40.800 -0.097 0.000 0.967 417 D HN 0.275 nan 8.370 nan 0.000 0.464 418 L N 0.422 121.467 121.223 -0.295 0.000 2.083 418 L HA -0.110 4.228 4.340 -0.002 0.000 0.209 418 L C 2.430 179.131 176.870 -0.281 0.000 1.083 418 L CA 0.609 55.206 54.840 -0.404 0.000 0.752 418 L CB -0.239 41.298 42.059 -0.870 0.000 0.899 418 L HN 0.042 nan 8.230 nan 0.000 0.433 419 I N -1.057 119.375 120.570 -0.229 0.000 2.226 419 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 419 I C 2.452 178.609 176.117 0.067 0.000 1.100 419 I CA 0.942 62.279 61.300 0.063 0.000 1.374 419 I CB -0.206 37.838 38.000 0.072 0.000 1.057 419 I HN 0.014 nan 8.210 nan 0.000 0.413 420 V N 1.007 120.926 119.914 0.008 0.000 2.295 420 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 420 V C 2.691 178.812 176.094 0.044 0.000 1.049 420 V CA 2.130 64.445 62.300 0.025 0.000 1.024 420 V CB -0.889 30.934 31.823 0.001 0.000 0.648 420 V HN 0.498 nan 8.190 nan 0.000 0.447 421 A N -0.558 122.276 122.820 0.024 0.000 1.930 421 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 421 A C 2.380 180.009 177.584 0.074 0.000 1.175 421 A CA 2.352 54.414 52.037 0.041 0.000 0.627 421 A CB -0.868 18.140 19.000 0.014 0.000 0.815 421 A HN 0.517 nan 8.150 nan 0.000 0.443 422 T N 0.313 114.933 114.554 0.109 0.000 2.737 422 T HA -0.067 4.282 4.350 -0.002 0.000 0.265 422 T C 1.802 176.555 174.700 0.088 0.000 1.038 422 T CA 1.491 63.673 62.100 0.136 0.000 1.144 422 T CB -0.376 68.665 68.868 0.288 0.000 0.866 422 T HN 0.405 nan 8.240 nan 0.000 0.434 423 I N 1.250 121.887 120.570 0.111 0.000 2.286 423 I HA -0.162 4.007 4.170 -0.002 0.000 0.248 423 I C 2.860 179.087 176.117 0.183 0.000 1.115 423 I CA 0.893 62.273 61.300 0.133 0.000 1.392 423 I CB -0.435 37.650 38.000 0.141 0.000 1.065 423 I HN 0.203 nan 8.210 nan 0.000 0.418 424 A N 0.243 123.150 122.820 0.145 0.000 1.845 424 A HA -0.192 4.127 4.320 -0.002 0.000 0.215 424 A C 2.486 180.142 177.584 0.120 0.000 1.195 424 A CA 1.790 53.921 52.037 0.157 0.000 0.616 424 A CB -1.171 17.893 19.000 0.106 0.000 0.832 424 A HN 0.223 nan 8.150 nan 0.000 0.443 425 V N 0.470 120.425 119.914 0.069 0.000 2.469 425 V HA -0.269 3.850 4.120 -0.002 0.000 0.251 425 V C 2.521 178.591 176.094 -0.039 0.000 1.064 425 V CA 2.603 64.923 62.300 0.034 0.000 1.066 425 V CB -0.542 31.304 31.823 0.039 0.000 0.667 425 V HN 0.699 nan 8.190 nan 0.000 0.461 426 K N -1.182 119.147 120.400 -0.118 0.000 2.209 426 K HA -0.161 4.157 4.320 -0.002 0.000 0.204 426 K C 0.827 176.990 176.600 -0.728 0.000 1.048 426 K CA 1.562 57.619 56.287 -0.383 0.000 0.940 426 K CB -0.076 32.146 32.500 -0.463 0.000 0.729 426 K HN 0.609 nan 8.250 nan 0.000 0.451 427 Y N 0.240 120.460 120.300 -0.134 0.000 2.751 427 Y HA 0.226 4.775 4.550 -0.002 0.000 0.289 427 Y C -0.439 175.482 175.900 0.035 0.000 1.110 427 Y CA -0.337 57.655 58.100 -0.179 0.000 1.251 427 Y CB 1.038 39.537 38.460 0.065 0.000 1.178 427 Y HN -0.202 nan 8.280 nan 0.000 0.540 428 T N 1.082 115.702 114.554 0.110 0.000 2.829 428 T HA 0.271 4.619 4.350 -0.002 0.000 0.280 428 T C -0.254 174.549 174.700 0.173 0.000 0.999 428 T CA -0.905 61.270 62.100 0.125 0.000 0.983 428 T CB 1.394 70.293 68.868 0.051 0.000 0.968 428 T HN -0.071 nan 8.240 nan 0.000 0.446 429 Q N 1.781 121.653 119.800 0.121 0.000 2.330 429 Q HA 0.248 4.586 4.340 -0.002 0.000 0.279 429 Q C 0.170 176.112 176.000 -0.097 0.000 1.024 429 Q CA 0.192 55.984 55.803 -0.018 0.000 0.900 429 Q CB 0.588 29.335 28.738 0.015 0.000 1.221 429 Q HN 0.598 nan 8.270 nan 0.000 0.396 430 S N 2.153 117.644 115.700 -0.349 0.000 2.617 430 S HA 0.225 4.694 4.470 -0.002 0.000 0.269 430 S C 0.401 174.951 174.600 -0.085 0.000 1.292 430 S CA -0.766 57.270 58.200 -0.273 0.000 1.010 430 S CB 0.620 63.490 63.200 -0.550 0.000 0.944 430 S HN 0.448 nan 8.310 nan 0.000 0.536 431 N N 1.505 120.174 118.700 -0.053 0.000 2.441 431 N HA 0.140 4.879 4.740 -0.002 0.000 0.251 431 N C -0.689 174.837 175.510 0.026 0.000 1.242 431 N CA 0.508 53.534 53.050 -0.039 0.000 0.898 431 N CB 0.555 39.060 38.487 0.029 0.000 1.100 431 N HN 0.425 nan 8.380 nan 0.000 0.443 432 S N 0.431 116.172 115.700 0.068 0.000 2.538 432 S HA 0.614 5.083 4.470 -0.002 0.000 0.288 432 S C -0.728 173.937 174.600 0.109 0.000 1.108 432 S CA -0.712 57.537 58.200 0.082 0.000 0.971 432 S CB 2.038 65.276 63.200 0.063 0.000 1.041 432 S HN 0.231 nan 8.310 nan 0.000 0.483 433 V N 1.650 121.643 119.914 0.132 0.000 2.777 433 V HA 0.580 4.699 4.120 -0.002 0.000 0.306 433 V C -0.954 175.253 176.094 0.189 0.000 1.112 433 V CA -0.710 61.692 62.300 0.170 0.000 0.917 433 V CB 1.765 33.733 31.823 0.242 0.000 1.018 433 V HN 1.047 nan 8.190 nan 0.000 0.426 434 C N 5.773 125.173 119.300 0.168 0.000 2.431 434 C HA 0.765 5.224 4.460 -0.002 0.000 0.321 434 C C -1.245 173.861 174.990 0.194 0.000 1.202 434 C CA -0.562 58.567 59.018 0.186 0.000 1.398 434 C CB 0.662 28.465 27.740 0.106 0.000 2.047 434 C HN 0.772 nan 8.230 nan 0.000 0.465 435 Y N 3.816 124.105 120.300 -0.018 0.000 2.326 435 Y HA 0.622 5.171 4.550 -0.002 0.000 0.337 435 Y C 0.671 176.505 175.900 -0.110 0.000 1.023 435 Y CA -0.040 58.028 58.100 -0.054 0.000 1.143 435 Y CB 1.376 39.794 38.460 -0.070 0.000 1.183 435 Y HN 0.958 nan 8.280 nan 0.000 0.485 436 A N 3.542 126.375 122.820 0.022 0.000 2.401 436 A HA 0.892 5.210 4.320 -0.002 0.000 0.310 436 A C -1.202 176.330 177.584 -0.086 0.000 1.075 436 A CA -0.885 51.115 52.037 -0.063 0.000 0.746 436 A CB 1.765 20.738 19.000 -0.045 0.000 1.277 436 A HN 0.597 nan 8.150 nan 0.000 0.425 437 K N 1.435 121.752 120.400 -0.138 0.000 2.561 437 K HA 0.459 4.778 4.320 -0.002 0.000 0.254 437 K C -0.751 175.826 176.600 -0.038 0.000 0.942 437 K CA -0.205 56.028 56.287 -0.090 0.000 0.818 437 K CB 0.665 33.086 32.500 -0.133 0.000 1.306 437 K HN 0.637 nan 8.250 nan 0.000 0.435 438 N N 2.884 121.592 118.700 0.014 0.000 2.758 438 N HA -0.171 4.568 4.740 -0.002 0.000 0.248 438 N C 0.272 175.807 175.510 0.042 0.000 1.076 438 N CA 1.544 54.627 53.050 0.056 0.000 0.696 438 N CB -1.455 37.114 38.487 0.136 0.000 0.979 438 N HN 1.220 nan 8.380 nan 0.000 0.550 439 G N -0.363 108.440 108.800 0.005 0.000 2.225 439 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.267 439 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.267 439 G C -0.096 174.811 174.900 0.011 0.000 1.024 439 G CA 1.227 46.330 45.100 0.005 0.000 0.784 439 G HN 0.989 nan 8.290 nan 0.000 0.507 440 Q N -1.441 118.351 119.800 -0.014 0.000 2.416 440 Q HA 0.702 5.041 4.340 -0.002 0.000 0.281 440 Q C -0.519 175.425 176.000 -0.093 0.000 1.067 440 Q CA -1.163 54.626 55.803 -0.022 0.000 0.809 440 Q CB 2.041 30.788 28.738 0.014 0.000 1.418 440 Q HN 0.337 nan 8.270 nan 0.000 0.411 441 V N 2.964 122.837 119.914 -0.069 0.000 2.572 441 V HA 0.032 4.150 4.120 -0.002 0.000 0.291 441 V C 0.374 176.319 176.094 -0.249 0.000 1.039 441 V CA 0.203 62.448 62.300 -0.092 0.000 1.055 441 V CB 0.757 32.567 31.823 -0.022 0.000 0.969 441 V HN 0.805 nan 8.190 nan 0.000 0.482 442 I N 2.646 123.024 120.570 -0.321 0.000 4.181 442 I HA 0.471 4.639 4.170 -0.002 0.000 0.331 442 I C 0.894 176.837 176.117 -0.289 0.000 1.312 442 I CA 0.506 61.426 61.300 -0.634 0.000 1.146 442 I CB 0.617 38.157 38.000 -0.767 0.000 1.074 442 I HN 0.782 nan 8.210 nan 0.000 0.402 443 G N 0.780 109.505 108.800 -0.124 0.000 2.289 443 G HA2 0.432 4.391 3.960 -0.002 0.000 0.315 443 G HA3 0.432 4.391 3.960 -0.002 0.000 0.315 443 G C -1.906 173.001 174.900 0.010 0.000 1.587 443 G CA -0.385 44.669 45.100 -0.075 0.000 0.949 443 G HN -0.122 nan 8.290 nan 0.000 0.626 444 I N 1.798 122.386 120.570 0.030 0.000 2.474 444 I HA 0.800 4.969 4.170 -0.002 0.000 0.294 444 I C 0.447 176.604 176.117 0.067 0.000 1.005 444 I CA -0.683 60.654 61.300 0.061 0.000 1.113 444 I CB 2.076 40.099 38.000 0.038 0.000 1.289 444 I HN 0.638 nan 8.210 nan 0.000 0.436 445 G N 6.845 115.702 108.800 0.095 0.000 2.671 445 G HA2 0.725 4.683 3.960 -0.002 0.000 0.318 445 G HA3 0.725 4.683 3.960 -0.002 0.000 0.318 445 G C -0.928 174.023 174.900 0.085 0.000 1.250 445 G CA -0.309 44.849 45.100 0.097 0.000 1.028 445 G HN 0.842 nan 8.290 nan 0.000 0.501 446 A N 1.557 124.415 122.820 0.064 0.000 2.320 446 A HA 0.822 5.140 4.320 -0.002 0.000 0.334 446 A C 1.248 178.862 177.584 0.049 0.000 1.147 446 A CA 0.052 52.120 52.037 0.051 0.000 0.820 446 A CB 0.872 19.895 19.000 0.038 0.000 1.218 446 A HN 2.228 nan 8.150 nan 0.000 0.482 447 G N 0.958 109.781 108.800 0.038 0.000 2.450 447 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.302 447 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.302 447 G C 0.135 175.068 174.900 0.055 0.000 0.957 447 G CA 0.594 45.723 45.100 0.048 0.000 1.005 447 G HN 0.707 nan 8.290 nan 0.000 0.514 448 Q N -1.248 118.591 119.800 0.064 0.000 2.221 448 Q HA 0.413 4.751 4.340 -0.002 0.000 0.242 448 Q C 1.282 177.333 176.000 0.086 0.000 0.940 448 Q CA -0.539 55.319 55.803 0.091 0.000 0.896 448 Q CB 0.908 29.730 28.738 0.140 0.000 1.226 448 Q HN 0.379 nan 8.270 nan 0.000 0.463 449 Q N -0.042 119.831 119.800 0.121 0.000 2.378 449 Q HA 0.032 4.371 4.340 -0.002 0.000 0.205 449 Q C 0.080 176.128 176.000 0.080 0.000 0.954 449 Q CA 0.321 56.179 55.803 0.093 0.000 0.901 449 Q CB 0.441 29.244 28.738 0.108 0.000 0.981 449 Q HN 0.581 nan 8.270 nan 0.000 0.483 450 S N -2.085 113.673 115.700 0.097 0.000 2.536 450 S HA 0.477 4.945 4.470 -0.002 0.000 0.271 450 S C 0.076 174.713 174.600 0.061 0.000 1.134 450 S CA -1.013 57.196 58.200 0.016 0.000 0.897 450 S CB 2.082 65.177 63.200 -0.176 0.000 1.094 450 S HN 0.108 nan 8.310 nan 0.000 0.473 451 R N 0.461 121.020 120.500 0.099 0.000 2.127 451 R HA -0.055 4.283 4.340 -0.002 0.000 0.238 451 R C 1.853 178.260 176.300 0.177 0.000 1.134 451 R CA 1.667 57.868 56.100 0.168 0.000 0.975 451 R CB -0.442 29.999 30.300 0.234 0.000 0.865 451 R HN 0.757 nan 8.270 nan 0.000 0.447 452 I N 0.480 121.106 120.570 0.093 0.000 2.286 452 I HA -0.247 3.921 4.170 -0.002 0.000 0.248 452 I C 1.482 177.655 176.117 0.094 0.000 1.115 452 I CA 1.727 63.058 61.300 0.052 0.000 1.392 452 I CB -0.345 37.621 38.000 -0.057 0.000 1.065 452 I HN 0.240 nan 8.210 nan 0.000 0.418 453 H N -0.690 118.432 119.070 0.087 0.000 2.423 453 H HA -0.047 4.508 4.556 -0.002 0.000 0.297 453 H C 2.495 177.873 175.328 0.083 0.000 1.075 453 H CA 1.422 57.511 56.048 0.069 0.000 1.342 453 H CB -0.833 28.961 29.762 0.054 0.000 1.395 453 H HN 0.379 nan 8.280 nan 0.000 0.530 454 C N 0.199 119.635 119.300 0.227 0.000 2.462 454 C HA -0.110 4.348 4.460 -0.002 0.000 0.278 454 C C 2.892 178.008 174.990 0.209 0.000 1.253 454 C CA 1.565 60.697 59.018 0.191 0.000 1.713 454 C CB -0.800 27.051 27.740 0.184 0.000 2.049 454 C HN 0.580 nan 8.230 nan 0.000 0.477 455 T N 0.461 115.154 114.554 0.232 0.000 2.684 455 T HA -0.172 4.177 4.350 -0.002 0.000 0.267 455 T C 1.949 176.774 174.700 0.207 0.000 1.036 455 T CA 1.302 63.564 62.100 0.269 0.000 1.148 455 T CB -0.268 68.716 68.868 0.192 0.000 0.863 455 T HN 0.544 nan 8.240 nan 0.000 0.436 456 R N 0.183 120.772 120.500 0.147 0.000 2.083 456 R HA -0.026 4.313 4.340 -0.002 0.000 0.237 456 R C 2.436 178.758 176.300 0.038 0.000 1.137 456 R CA 1.125 57.280 56.100 0.092 0.000 0.951 456 R CB -0.712 29.658 30.300 0.117 0.000 0.851 456 R HN 0.230 nan 8.270 nan 0.000 0.434 457 L N 0.653 121.916 121.223 0.067 0.000 1.955 457 L HA -0.200 4.138 4.340 -0.002 0.000 0.213 457 L C 2.422 179.270 176.870 -0.036 0.000 1.072 457 L CA 2.159 57.019 54.840 0.034 0.000 0.755 457 L CB -0.614 41.486 42.059 0.068 0.000 0.888 457 L HN 0.195 nan 8.230 nan 0.000 0.432 458 A N -0.913 121.895 122.820 -0.021 0.000 1.972 458 A HA -0.107 4.212 4.320 -0.002 0.000 0.219 458 A C 2.290 179.477 177.584 -0.662 0.000 1.169 458 A CA 1.590 53.529 52.037 -0.162 0.000 0.635 458 A CB -1.509 17.561 19.000 0.116 0.000 0.810 458 A HN 0.566 nan 8.150 nan 0.000 0.446 459 G N 0.027 108.471 108.800 -0.594 0.000 2.433 459 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.216 459 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.216 459 G C 1.134 175.761 174.900 -0.455 0.000 1.186 459 G CA 1.178 45.861 45.100 -0.695 0.000 0.779 459 G HN 0.461 nan 8.290 nan 0.000 0.543 460 D N 0.838 121.041 120.400 -0.328 0.000 2.104 460 D HA -0.081 4.558 4.640 -0.002 0.000 0.194 460 D C 2.462 178.363 176.300 -0.665 0.000 0.994 460 D CA 0.951 54.659 54.000 -0.487 0.000 0.830 460 D CB -0.209 40.401 40.800 -0.316 0.000 0.959 460 D HN 0.314 nan 8.370 nan 0.000 0.452 461 K N 0.610 120.833 120.400 -0.295 0.000 2.103 461 K HA -0.062 4.256 4.320 -0.002 0.000 0.207 461 K C 2.153 178.753 176.600 0.000 0.000 1.048 461 K CA 1.104 57.367 56.287 -0.040 0.000 0.930 461 K CB -0.098 32.423 32.500 0.035 0.000 0.716 461 K HN 0.048 nan 8.250 nan 0.000 0.444 462 A N 2.072 124.787 122.820 -0.174 0.000 1.902 462 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 462 A C 1.811 179.514 177.584 0.199 0.000 1.181 462 A CA 1.705 53.717 52.037 -0.041 0.000 0.623 462 A CB -0.486 18.331 19.000 -0.306 0.000 0.818 462 A HN 0.229 nan 8.150 nan 0.000 0.443 463 N N -0.699 117.992 118.700 -0.015 0.000 2.058 463 N HA -0.167 4.572 4.740 -0.002 0.000 0.191 463 N C 1.593 177.268 175.510 0.275 0.000 1.037 463 N CA 1.934 55.044 53.050 0.099 0.000 0.848 463 N CB -0.775 37.624 38.487 -0.146 0.000 1.021 463 N HN 0.737 nan 8.380 nan 0.000 0.422 464 Y N -1.170 119.297 120.300 0.278 0.000 2.165 464 Y HA -0.247 4.301 4.550 -0.003 0.000 0.286 464 Y C 2.411 178.522 175.900 0.351 0.000 1.155 464 Y CA 0.659 58.914 58.100 0.258 0.000 1.164 464 Y CB -0.381 38.195 38.460 0.194 0.000 0.978 464 Y HN 0.209 nan 8.280 nan 0.000 0.513 465 W N 0.452 121.978 121.300 0.377 0.000 2.355 465 W HA -0.266 4.393 4.660 -0.003 0.000 0.309 465 W C 2.491 179.360 176.519 0.583 0.000 1.206 465 W CA 1.510 59.093 57.345 0.396 0.000 1.284 465 W CB -0.745 28.901 29.460 0.310 0.000 1.145 465 W HN 0.276 nan 8.180 nan 0.000 0.502 466 W N 0.603 122.152 121.300 0.416 0.000 2.381 466 W HA -0.206 4.453 4.660 -0.003 0.000 0.301 466 W C 1.760 178.585 176.519 0.510 0.000 1.205 466 W CA 1.212 58.690 57.345 0.222 0.000 1.285 466 W CB -0.590 29.025 29.460 0.258 0.000 1.133 466 W HN -0.181 nan 8.180 nan 0.000 0.521 467 L N 0.793 122.269 121.223 0.423 0.000 2.447 467 L HA -0.172 4.167 4.340 -0.002 0.000 0.225 467 L C 2.239 179.131 176.870 0.037 0.000 1.148 467 L CA 1.050 56.011 54.840 0.202 0.000 0.808 467 L CB -0.493 41.709 42.059 0.238 0.000 0.928 467 L HN -0.038 nan 8.230 nan 0.000 0.448 468 R N -1.777 118.780 120.500 0.095 0.000 2.310 468 R HA -0.008 4.331 4.340 -0.002 0.000 0.202 468 R C 1.351 177.543 176.300 -0.179 0.000 0.933 468 R CA 0.165 56.256 56.100 -0.015 0.000 1.054 468 R CB 0.048 30.340 30.300 -0.013 0.000 0.985 468 R HN 0.358 nan 8.270 nan 0.000 0.489 469 H N -1.361 117.548 119.070 -0.268 0.000 2.563 469 H HA 0.058 4.613 4.556 -0.002 0.000 0.264 469 H C 0.270 175.401 175.328 -0.327 0.000 0.957 469 H CA 0.087 55.965 56.048 -0.284 0.000 1.173 469 H CB 0.029 29.542 29.762 -0.415 0.000 1.420 469 H HN 0.069 nan 8.280 nan 0.000 0.551 470 H N 1.967 120.666 119.070 -0.618 0.000 3.070 470 H HA -0.048 4.507 4.556 -0.002 0.000 0.313 470 H C -1.637 173.323 175.328 -0.613 0.000 0.997 470 H CA -1.560 53.773 56.048 -1.193 0.000 1.438 470 H CB 1.125 30.081 29.762 -1.344 0.000 1.455 470 H HN 0.119 nan 8.280 nan 0.000 0.575 471 P HA -0.245 nan 4.420 nan 0.000 0.219 471 P C 1.180 178.435 177.300 -0.075 0.000 1.161 471 P CA 2.070 64.995 63.100 -0.292 0.000 0.909 471 P CB 0.156 31.642 31.700 -0.356 0.000 0.793 472 Q N -1.327 118.576 119.800 0.172 0.000 2.437 472 Q HA -0.070 4.268 4.340 -0.002 0.000 0.210 472 Q C 1.777 177.739 176.000 -0.064 0.000 0.972 472 Q CA 0.783 56.615 55.803 0.048 0.000 0.903 472 Q CB -0.257 28.507 28.738 0.044 0.000 0.967 472 Q HN 0.215 nan 8.270 nan 0.000 0.486 473 V N -0.030 119.866 119.914 -0.031 0.000 2.492 473 V HA -0.132 3.987 4.120 -0.002 0.000 0.241 473 V C 1.962 178.013 176.094 -0.072 0.000 1.041 473 V CA 0.855 63.116 62.300 -0.065 0.000 1.057 473 V CB -0.264 31.561 31.823 0.003 0.000 0.711 473 V HN 0.299 nan 8.190 nan 0.000 0.468 474 L N 1.272 122.437 121.223 -0.096 0.000 2.131 474 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 474 L C 2.641 179.452 176.870 -0.098 0.000 1.092 474 L CA 1.879 56.654 54.840 -0.109 0.000 0.759 474 L CB -0.696 41.276 42.059 -0.146 0.000 0.903 474 L HN 0.557 nan 8.230 nan 0.000 0.435 475 S N -0.987 114.652 115.700 -0.101 0.000 2.461 475 S HA -0.010 4.458 4.470 -0.002 0.000 0.228 475 S C 1.056 175.595 174.600 -0.101 0.000 1.005 475 S CA -0.116 58.025 58.200 -0.098 0.000 0.942 475 S CB -0.362 62.780 63.200 -0.096 0.000 0.776 475 S HN 0.206 nan 8.310 nan 0.000 0.514 476 M N 1.626 121.153 119.600 -0.122 0.000 2.216 476 M HA 0.076 4.555 4.480 -0.002 0.000 0.317 476 M C 0.147 176.391 176.300 -0.094 0.000 1.015 476 M CA 0.669 55.872 55.300 -0.162 0.000 1.045 476 M CB 0.064 32.562 32.600 -0.170 0.000 1.538 476 M HN -0.010 nan 8.290 nan 0.000 0.440 477 K N 3.117 123.444 120.400 -0.122 0.000 2.705 477 K HA 0.393 4.712 4.320 -0.002 0.000 0.238 477 K C -1.449 175.096 176.600 -0.092 0.000 0.996 477 K CA -0.198 56.058 56.287 -0.052 0.000 1.007 477 K CB 0.541 33.017 32.500 -0.040 0.000 1.206 477 K HN 0.396 nan 8.250 nan 0.000 0.488 478 F N 1.578 121.475 119.950 -0.089 0.000 2.485 478 F HA 0.228 4.754 4.527 -0.003 0.000 0.327 478 F C 1.539 177.239 175.800 -0.166 0.000 1.203 478 F CA 0.402 58.254 58.000 -0.248 0.000 1.295 478 F CB 0.448 39.251 39.000 -0.327 0.000 1.191 478 F HN 0.292 nan 8.300 nan 0.000 0.588 479 K N 0.724 121.129 120.400 0.009 0.000 2.156 479 K HA 0.437 4.756 4.320 -0.002 0.000 0.271 479 K C -0.156 176.437 176.600 -0.012 0.000 0.995 479 K CA -0.762 55.517 56.287 -0.013 0.000 0.890 479 K CB 0.056 32.531 32.500 -0.041 0.000 1.073 479 K HN 0.659 nan 8.250 nan 0.000 0.454 480 T N 1.300 115.846 114.554 -0.013 0.000 2.923 480 T HA 0.367 4.716 4.350 -0.002 0.000 0.304 480 T C 1.545 176.223 174.700 -0.035 0.000 1.044 480 T CA 1.621 63.707 62.100 -0.023 0.000 1.141 480 T CB 0.248 69.106 68.868 -0.017 0.000 1.023 480 T HN 1.698 nan 8.240 nan 0.000 0.533 481 G N 0.282 109.054 108.800 -0.047 0.000 2.231 481 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.206 481 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.206 481 G C 0.188 175.047 174.900 -0.069 0.000 0.996 481 G CA -0.260 44.811 45.100 -0.048 0.000 0.645 481 G HN 1.205 nan 8.290 nan 0.000 0.498 482 V N 1.928 121.782 119.914 -0.099 0.000 2.427 482 V HA 0.656 4.775 4.120 -0.002 0.000 0.268 482 V C 0.812 176.801 176.094 -0.175 0.000 1.046 482 V CA -0.002 62.204 62.300 -0.155 0.000 0.970 482 V CB 0.254 31.943 31.823 -0.223 0.000 1.001 482 V HN 0.332 nan 8.190 nan 0.000 0.476 483 K N 4.178 124.502 120.400 -0.128 0.000 2.380 483 K HA 0.235 4.554 4.320 -0.002 0.000 0.267 483 K C 0.965 177.483 176.600 -0.137 0.000 0.990 483 K CA -0.222 56.006 56.287 -0.098 0.000 0.946 483 K CB 1.004 33.481 32.500 -0.039 0.000 0.937 483 K HN 0.755 nan 8.250 nan 0.000 0.491 484 R N 0.970 121.410 120.500 -0.101 0.000 2.139 484 R HA -0.229 4.109 4.340 -0.002 0.000 0.243 484 R C 2.027 178.289 176.300 -0.064 0.000 1.145 484 R CA 1.776 57.814 56.100 -0.103 0.000 0.976 484 R CB -0.363 29.904 30.300 -0.054 0.000 0.866 484 R HN 0.718 nan 8.270 nan 0.000 0.449 485 A N 1.030 123.858 122.820 0.013 0.000 1.930 485 A HA -0.093 4.226 4.320 -0.002 0.000 0.215 485 A C 2.328 179.919 177.584 0.013 0.000 1.176 485 A CA 1.470 53.569 52.037 0.104 0.000 0.632 485 A CB -0.592 18.591 19.000 0.304 0.000 0.819 485 A HN 0.448 nan 8.150 nan 0.000 0.445 486 E N 0.441 120.616 120.200 -0.041 0.000 2.118 486 E HA -0.165 4.183 4.350 -0.002 0.000 0.195 486 E C 1.800 178.310 176.600 -0.150 0.000 0.992 486 E CA 1.532 57.885 56.400 -0.079 0.000 0.804 486 E CB -0.858 28.784 29.700 -0.097 0.000 0.741 486 E HN 0.700 nan 8.360 nan 0.000 0.458 487 I N 0.670 121.059 120.570 -0.302 0.000 2.163 487 I HA -0.219 3.950 4.170 -0.002 0.000 0.240 487 I C 2.768 178.770 176.117 -0.191 0.000 1.081 487 I CA 1.487 62.467 61.300 -0.534 0.000 1.353 487 I CB -0.319 37.160 38.000 -0.868 0.000 1.054 487 I HN 0.219 nan 8.210 nan 0.000 0.407 488 S N 1.011 116.652 115.700 -0.098 0.000 2.407 488 S HA -0.185 4.284 4.470 -0.002 0.000 0.235 488 S C 1.683 176.323 174.600 0.066 0.000 1.036 488 S CA 1.383 59.593 58.200 0.016 0.000 1.013 488 S CB -0.422 62.807 63.200 0.049 0.000 0.820 488 S HN 0.450 nan 8.310 nan 0.000 0.476 489 N N 1.336 120.067 118.700 0.052 0.000 2.250 489 N HA 0.087 4.825 4.740 -0.002 0.000 0.181 489 N C 1.963 177.597 175.510 0.207 0.000 1.017 489 N CA 1.053 54.155 53.050 0.088 0.000 0.866 489 N CB -0.522 37.994 38.487 0.048 0.000 0.985 489 N HN 0.397 nan 8.380 nan 0.000 0.429 490 A N 2.122 125.083 122.820 0.235 0.000 1.841 490 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 490 A C 2.319 180.314 177.584 0.685 0.000 1.199 490 A CA 1.118 53.457 52.037 0.504 0.000 0.621 490 A CB -0.906 18.266 19.000 0.286 0.000 0.835 490 A HN 0.167 nan 8.150 nan 0.000 0.445 491 I N -0.395 120.462 120.570 0.477 0.000 2.208 491 I HA -0.286 3.883 4.170 -0.002 0.000 0.245 491 I C 2.327 178.643 176.117 0.331 0.000 1.097 491 I CA 2.065 63.627 61.300 0.436 0.000 1.363 491 I CB -0.532 37.643 38.000 0.291 0.000 1.051 491 I HN 0.517 nan 8.210 nan 0.000 0.413 492 D N 0.429 120.954 120.400 0.208 0.000 2.092 492 D HA -0.240 4.398 4.640 -0.002 0.000 0.193 492 D C 2.238 178.555 176.300 0.028 0.000 0.994 492 D CA 1.548 55.593 54.000 0.077 0.000 0.828 492 D CB 0.050 40.873 40.800 0.038 0.000 0.963 492 D HN 0.289 nan 8.370 nan 0.000 0.450 493 Q N -1.154 118.712 119.800 0.110 0.000 2.045 493 Q HA -0.244 4.094 4.340 -0.002 0.000 0.206 493 Q C 2.034 178.011 176.000 -0.039 0.000 0.991 493 Q CA 1.711 57.525 55.803 0.019 0.000 0.851 493 Q CB -0.391 28.393 28.738 0.075 0.000 0.911 493 Q HN 0.492 nan 8.270 nan 0.000 0.418 494 Y N 1.033 121.322 120.300 -0.018 0.000 2.081 494 Y HA -0.301 4.247 4.550 -0.002 0.000 0.280 494 Y C 2.192 178.027 175.900 -0.108 0.000 1.163 494 Y CA 1.902 59.944 58.100 -0.096 0.000 1.135 494 Y CB -0.518 38.076 38.460 0.225 0.000 0.970 494 Y HN 0.070 nan 8.280 nan 0.000 0.498 495 V N -1.935 117.958 119.914 -0.034 0.000 2.548 495 V HA -0.157 3.961 4.120 -0.002 0.000 0.249 495 V C 2.023 178.031 176.094 -0.144 0.000 1.055 495 V CA 2.286 64.515 62.300 -0.118 0.000 1.065 495 V CB -1.729 30.149 31.823 0.091 0.000 0.681 495 V HN 0.608 nan 8.190 nan 0.000 0.462 496 T N -2.389 112.000 114.554 -0.274 0.000 3.113 496 T HA 0.308 4.657 4.350 -0.002 0.000 0.256 496 T C 1.606 176.193 174.700 -0.188 0.000 1.131 496 T CA 0.695 62.577 62.100 -0.363 0.000 1.074 496 T CB -0.335 68.181 68.868 -0.586 0.000 0.944 496 T HN 1.794 nan 8.240 nan 0.000 0.516 497 G N 2.044 110.709 108.800 -0.224 0.000 2.272 497 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.280 497 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.280 497 G C 0.277 175.063 174.900 -0.190 0.000 1.067 497 G CA 0.340 45.303 45.100 -0.228 0.000 0.902 497 G HN 1.257 nan 8.290 nan 0.000 0.500 498 T N -2.661 111.776 114.554 -0.194 0.000 3.516 498 T HA 0.601 4.950 4.350 -0.002 0.000 0.245 498 T C 1.499 176.100 174.700 -0.165 0.000 1.077 498 T CA -0.026 61.985 62.100 -0.148 0.000 1.222 498 T CB 0.164 68.967 68.868 -0.109 0.000 1.045 498 T HN 0.215 nan 8.240 nan 0.000 0.585 499 I N 1.358 121.769 120.570 -0.265 0.000 2.852 499 I HA 0.372 4.541 4.170 -0.002 0.000 0.264 499 I C 1.677 177.698 176.117 -0.160 0.000 1.179 499 I CA 0.882 61.979 61.300 -0.339 0.000 1.480 499 I CB -0.260 37.304 38.000 -0.726 0.000 1.111 499 I HN 0.832 nan 8.210 nan 0.000 0.441 500 G N 0.975 109.691 108.800 -0.139 0.000 2.710 500 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.668 500 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.668 500 G C -0.356 174.503 174.900 -0.068 0.000 1.320 500 G CA -0.748 44.307 45.100 -0.076 0.000 0.860 500 G HN 0.064 nan 8.290 nan 0.000 0.538 501 E N 0.070 120.248 120.200 -0.038 0.000 3.751 501 E HA 0.293 4.641 4.350 -0.002 0.000 0.281 501 E C 1.424 178.023 176.600 -0.002 0.000 1.086 501 E CA 0.030 56.414 56.400 -0.027 0.000 1.579 501 E CB -0.131 29.554 29.700 -0.024 0.000 1.666 501 E HN 0.639 nan 8.360 nan 0.000 0.655 502 D N 0.910 121.311 120.400 0.002 0.000 2.984 502 D HA -0.388 4.250 4.640 -0.002 0.000 0.580 502 D C 1.639 177.958 176.300 0.030 0.000 0.596 502 D CA 2.573 56.581 54.000 0.014 0.000 1.350 502 D CB -0.945 39.861 40.800 0.010 0.000 0.339 502 D HN 0.638 nan 8.370 nan 0.000 0.199 503 E N 1.794 122.011 120.200 0.029 0.000 2.113 503 E HA -0.319 4.030 4.350 -0.002 0.000 0.210 503 E C 1.651 178.287 176.600 0.061 0.000 1.040 503 E CA 2.713 59.137 56.400 0.039 0.000 0.847 503 E CB -1.121 28.598 29.700 0.031 0.000 0.755 503 E HN 0.544 nan 8.360 nan 0.000 0.459 504 D N 0.190 120.625 120.400 0.058 0.000 2.088 504 D HA -0.148 4.491 4.640 -0.002 0.000 0.191 504 D C 2.171 178.555 176.300 0.140 0.000 0.992 504 D CA 1.653 55.705 54.000 0.087 0.000 0.831 504 D CB -0.839 39.992 40.800 0.053 0.000 0.973 504 D HN 0.399 nan 8.370 nan 0.000 0.447 505 L N 1.037 122.320 121.223 0.100 0.000 2.089 505 L HA -0.158 4.180 4.340 -0.002 0.000 0.213 505 L C 2.138 179.133 176.870 0.208 0.000 1.079 505 L CA 1.293 56.216 54.840 0.139 0.000 0.758 505 L CB -0.569 41.521 42.059 0.053 0.000 0.891 505 L HN 0.074 nan 8.230 nan 0.000 0.433 506 I N -0.937 119.717 120.570 0.139 0.000 2.163 506 I HA -0.320 3.848 4.170 -0.002 0.000 0.240 506 I C 2.418 178.625 176.117 0.149 0.000 1.081 506 I CA 1.393 62.766 61.300 0.123 0.000 1.353 506 I CB -0.143 37.902 38.000 0.075 0.000 1.054 506 I HN 0.320 nan 8.210 nan 0.000 0.407 507 K N -0.153 120.335 120.400 0.147 0.000 2.020 507 K HA -0.297 4.022 4.320 -0.002 0.000 0.212 507 K C 1.899 178.613 176.600 0.189 0.000 1.050 507 K CA 2.390 58.760 56.287 0.137 0.000 0.929 507 K CB -0.670 31.905 32.500 0.126 0.000 0.714 507 K HN 0.455 nan 8.250 nan 0.000 0.443 508 W N 2.053 123.413 121.300 0.101 0.000 2.317 508 W HA -0.344 4.315 4.660 -0.001 0.000 0.318 508 W C 2.702 179.396 176.519 0.293 0.000 1.227 508 W CA 3.488 60.940 57.345 0.179 0.000 1.269 508 W CB -0.399 29.158 29.460 0.162 0.000 1.155 508 W HN 0.093 nan 8.180 nan 0.000 0.484 509 K N 0.223 120.882 120.400 0.433 0.000 2.097 509 K HA -0.012 4.306 4.320 -0.002 0.000 0.206 509 K C 1.944 178.630 176.600 0.143 0.000 1.049 509 K CA 2.111 58.536 56.287 0.231 0.000 0.933 509 K CB -1.617 31.008 32.500 0.209 0.000 0.717 509 K HN 0.452 nan 8.250 nan 0.000 0.442 510 A N 1.434 124.316 122.820 0.103 0.000 1.859 510 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 510 A C 2.392 179.967 177.584 -0.015 0.000 1.198 510 A CA 1.777 53.839 52.037 0.042 0.000 0.629 510 A CB -0.657 18.363 19.000 0.033 0.000 0.830 510 A HN 0.517 nan 8.150 nan 0.000 0.446 511 L N -1.815 119.342 121.223 -0.109 0.000 2.302 511 L HA -0.227 4.112 4.340 -0.002 0.000 0.218 511 L C 0.564 177.168 176.870 -0.442 0.000 1.100 511 L CA 0.638 55.300 54.840 -0.297 0.000 0.774 511 L CB -0.823 40.933 42.059 -0.504 0.000 0.896 511 L HN 0.331 nan 8.230 nan 0.000 0.439 512 F N -1.038 118.719 119.950 -0.321 0.000 2.410 512 F HA 0.427 4.953 4.527 -0.003 0.000 0.324 512 F C 1.519 177.189 175.800 -0.217 0.000 1.093 512 F CA 0.052 57.825 58.000 -0.378 0.000 1.028 512 F CB 0.420 39.082 39.000 -0.564 0.000 1.309 512 F HN -0.243 nan 8.300 nan 0.000 0.499 513 E N -0.121 120.083 120.200 0.007 0.000 2.094 513 E HA 0.260 4.609 4.350 -0.002 0.000 0.193 513 E C 0.660 177.245 176.600 -0.025 0.000 0.950 513 E CA 0.852 57.243 56.400 -0.015 0.000 0.842 513 E CB -0.832 28.855 29.700 -0.020 0.000 0.816 513 E HN 0.612 nan 8.360 nan 0.000 0.465 514 E N 0.673 120.843 120.200 -0.049 0.000 2.400 514 E HA 0.567 4.916 4.350 -0.002 0.000 0.232 514 E C 0.032 176.529 176.600 -0.173 0.000 0.988 514 E CA -0.265 56.083 56.400 -0.088 0.000 0.823 514 E CB -0.166 29.483 29.700 -0.085 0.000 1.246 514 E HN 0.452 nan 8.360 nan 0.000 0.441 515 V N 2.788 122.589 119.914 -0.187 0.000 2.877 515 V HA -0.000 4.118 4.120 -0.002 0.000 0.294 515 V C -1.752 174.112 176.094 -0.384 0.000 1.280 515 V CA -0.062 62.025 62.300 -0.355 0.000 1.372 515 V CB 0.367 32.081 31.823 -0.182 0.000 0.867 515 V HN 0.760 nan 8.190 nan 0.000 0.513 516 P HA 0.590 nan 4.420 nan 0.000 0.287 516 P C -0.700 176.516 177.300 -0.140 0.000 1.290 516 P CA -0.499 62.384 63.100 -0.363 0.000 0.889 516 P CB 0.849 32.204 31.700 -0.576 0.000 1.190 517 E N 2.127 122.282 120.200 -0.074 0.000 2.152 517 E HA 0.296 4.645 4.350 -0.002 0.000 0.285 517 E C 0.138 176.781 176.600 0.070 0.000 1.043 517 E CA -0.611 55.781 56.400 -0.014 0.000 0.839 517 E CB -0.495 29.188 29.700 -0.028 0.000 1.069 517 E HN 0.427 nan 8.360 nan 0.000 0.399 518 L N 1.499 122.755 121.223 0.055 0.000 2.499 518 L HA 0.161 4.500 4.340 -0.002 0.000 0.281 518 L C 0.648 177.432 176.870 -0.143 0.000 1.234 518 L CA -0.155 54.684 54.840 -0.003 0.000 0.839 518 L CB 0.353 42.330 42.059 -0.138 0.000 1.104 518 L HN 0.579 nan 8.230 nan 0.000 0.500 519 L N 2.094 123.103 121.223 -0.356 0.000 2.290 519 L HA 0.190 4.528 4.340 -0.002 0.000 0.284 519 L C 0.847 177.580 176.870 -0.228 0.000 1.078 519 L CA -0.475 54.172 54.840 -0.321 0.000 0.815 519 L CB 1.267 43.034 42.059 -0.485 0.000 1.162 519 L HN 0.744 nan 8.230 nan 0.000 0.435 520 T N -1.049 113.422 114.554 -0.138 0.000 2.701 520 T HA 0.048 4.397 4.350 -0.002 0.000 0.303 520 T C 1.075 175.726 174.700 -0.082 0.000 1.030 520 T CA -0.694 61.350 62.100 -0.093 0.000 1.010 520 T CB 1.133 69.969 68.868 -0.053 0.000 1.007 520 T HN 0.492 nan 8.240 nan 0.000 0.532 521 E N 0.730 120.897 120.200 -0.055 0.000 2.047 521 E HA -0.084 4.265 4.350 -0.002 0.000 0.191 521 E C 2.573 179.171 176.600 -0.003 0.000 0.987 521 E CA 1.513 57.894 56.400 -0.032 0.000 0.799 521 E CB -1.114 28.572 29.700 -0.023 0.000 0.752 521 E HN 0.813 nan 8.360 nan 0.000 0.449 522 A N 1.776 124.598 122.820 0.004 0.000 1.873 522 A HA -0.268 4.050 4.320 -0.002 0.000 0.218 522 A C 2.093 179.708 177.584 0.053 0.000 1.193 522 A CA 1.960 54.013 52.037 0.027 0.000 0.629 522 A CB -0.680 18.333 19.000 0.022 0.000 0.826 522 A HN 0.263 nan 8.150 nan 0.000 0.447 523 E N -0.276 119.947 120.200 0.038 0.000 2.070 523 E HA -0.253 4.095 4.350 -0.002 0.000 0.197 523 E C 2.146 178.816 176.600 0.118 0.000 1.004 523 E CA 1.717 58.159 56.400 0.070 0.000 0.805 523 E CB -0.202 29.499 29.700 0.002 0.000 0.744 523 E HN 0.632 nan 8.360 nan 0.000 0.451 524 K N 0.843 121.273 120.400 0.051 0.000 2.002 524 K HA -0.132 4.186 4.320 -0.002 0.000 0.209 524 K C 2.168 178.884 176.600 0.193 0.000 1.048 524 K CA 1.165 57.511 56.287 0.098 0.000 0.930 524 K CB -0.081 32.432 32.500 0.022 0.000 0.714 524 K HN -0.018 nan 8.250 nan 0.000 0.438 525 K N 0.983 121.460 120.400 0.128 0.000 2.063 525 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 525 K C 2.215 178.907 176.600 0.153 0.000 1.048 525 K CA 1.346 57.707 56.287 0.123 0.000 0.928 525 K CB -0.044 32.500 32.500 0.074 0.000 0.713 525 K HN 0.244 nan 8.250 nan 0.000 0.442 526 E N 0.463 120.762 120.200 0.163 0.000 2.051 526 E HA -0.223 4.126 4.350 -0.002 0.000 0.192 526 E C 1.792 178.544 176.600 0.254 0.000 0.991 526 E CA 0.989 57.493 56.400 0.173 0.000 0.799 526 E CB -0.103 29.697 29.700 0.167 0.000 0.748 526 E HN 0.474 nan 8.360 nan 0.000 0.449 527 W N 1.006 122.390 121.300 0.140 0.000 2.338 527 W HA -0.194 4.464 4.660 -0.003 0.000 0.304 527 W C 1.742 178.480 176.519 0.365 0.000 1.212 527 W CA 1.249 58.710 57.345 0.194 0.000 1.264 527 W CB -0.116 29.440 29.460 0.161 0.000 1.142 527 W HN -0.019 nan 8.180 nan 0.000 0.512 528 V N 1.233 121.369 119.914 0.371 0.000 2.594 528 V HA -0.266 3.852 4.120 -0.002 0.000 0.253 528 V C 2.015 178.175 176.094 0.110 0.000 1.069 528 V CA 2.022 64.515 62.300 0.322 0.000 1.082 528 V CB -0.769 31.202 31.823 0.247 0.000 0.680 528 V HN 0.168 nan 8.190 nan 0.000 0.469 529 E N -0.059 120.189 120.200 0.079 0.000 2.204 529 E HA -0.190 4.158 4.350 -0.002 0.000 0.194 529 E C 2.109 178.673 176.600 -0.060 0.000 0.989 529 E CA 0.762 57.165 56.400 0.005 0.000 0.824 529 E CB -0.091 29.624 29.700 0.024 0.000 0.756 529 E HN 0.579 nan 8.360 nan 0.000 0.477 530 K N 0.562 120.924 120.400 -0.064 0.000 2.365 530 K HA -0.045 4.274 4.320 -0.002 0.000 0.199 530 K C 0.562 176.970 176.600 -0.321 0.000 1.045 530 K CA -0.004 56.198 56.287 -0.141 0.000 0.962 530 K CB 0.006 32.395 32.500 -0.184 0.000 0.759 530 K HN 0.006 nan 8.250 nan 0.000 0.469 531 L N 1.883 122.805 121.223 -0.502 0.000 2.410 531 L HA 0.030 4.369 4.340 -0.002 0.000 0.273 531 L C -0.005 176.581 176.870 -0.474 0.000 1.144 531 L CA 0.871 55.165 54.840 -0.909 0.000 0.863 531 L CB 0.390 41.907 42.059 -0.903 0.000 1.140 531 L HN 0.139 nan 8.230 nan 0.000 0.463 532 T N 0.440 114.730 114.554 -0.439 0.000 2.754 532 T HA 0.459 4.807 4.350 -0.002 0.000 0.296 532 T C -0.104 174.459 174.700 -0.228 0.000 1.205 532 T CA -0.544 61.389 62.100 -0.278 0.000 1.009 532 T CB 1.042 69.781 68.868 -0.215 0.000 1.368 532 T HN 0.553 nan 8.240 nan 0.000 0.509 533 E N -0.490 119.585 120.200 -0.207 0.000 2.328 533 E HA -0.115 4.233 4.350 -0.002 0.000 0.233 533 E C -0.634 175.954 176.600 -0.020 0.000 1.219 533 E CA 0.171 56.499 56.400 -0.119 0.000 0.717 533 E CB -1.513 28.203 29.700 0.027 0.000 1.210 533 E HN 0.489 nan 8.360 nan 0.000 0.381 534 V N 0.852 120.688 119.914 -0.130 0.000 2.539 534 V HA 0.308 4.427 4.120 -0.002 0.000 0.292 534 V C 0.584 176.669 176.094 -0.016 0.000 1.045 534 V CA -0.431 61.837 62.300 -0.052 0.000 0.945 534 V CB 2.056 33.849 31.823 -0.050 0.000 0.993 534 V HN 0.129 nan 8.190 nan 0.000 0.464 535 S N 4.463 120.193 115.700 0.049 0.000 2.549 535 S HA 0.727 5.195 4.470 -0.002 0.000 0.297 535 S C -0.484 174.060 174.600 -0.094 0.000 1.115 535 S CA -0.418 57.812 58.200 0.051 0.000 1.059 535 S CB 1.232 64.455 63.200 0.038 0.000 1.046 535 S HN 0.512 nan 8.310 nan 0.000 0.506 536 I N 1.571 122.064 120.570 -0.128 0.000 2.608 536 I HA 0.467 4.636 4.170 -0.002 0.000 0.295 536 I C -0.385 175.709 176.117 -0.040 0.000 1.049 536 I CA -0.363 60.815 61.300 -0.203 0.000 1.063 536 I CB 2.256 40.021 38.000 -0.392 0.000 1.248 536 I HN 0.513 nan 8.210 nan 0.000 0.424 537 S N 3.441 119.143 115.700 0.004 0.000 2.521 537 S HA 0.598 5.066 4.470 -0.002 0.000 0.295 537 S C -1.054 173.584 174.600 0.064 0.000 1.098 537 S CA -0.384 57.853 58.200 0.062 0.000 0.999 537 S CB 1.738 64.985 63.200 0.078 0.000 1.034 537 S HN 0.588 nan 8.310 nan 0.000 0.483 538 S N 1.967 117.683 115.700 0.026 0.000 2.502 538 S HA 0.360 4.829 4.470 -0.002 0.000 0.304 538 S C 0.381 174.928 174.600 -0.089 0.000 1.097 538 S CA -0.667 57.507 58.200 -0.043 0.000 1.045 538 S CB 1.098 64.132 63.200 -0.276 0.000 1.019 538 S HN 0.842 nan 8.310 nan 0.000 0.481 539 D N 3.231 123.608 120.400 -0.038 0.000 2.371 539 D HA 0.237 4.876 4.640 -0.002 0.000 0.221 539 D C 0.512 176.694 176.300 -0.197 0.000 0.986 539 D CA 0.537 54.505 54.000 -0.053 0.000 0.899 539 D CB -0.009 40.832 40.800 0.069 0.000 0.902 539 D HN 0.542 nan 8.370 nan 0.000 0.530 540 A N -0.617 122.057 122.820 -0.244 0.000 2.569 540 A HA 0.585 4.904 4.320 -0.002 0.000 0.290 540 A C -0.672 176.629 177.584 -0.472 0.000 1.136 540 A CA -1.102 50.669 52.037 -0.444 0.000 0.710 540 A CB 0.547 19.271 19.000 -0.460 0.000 1.303 540 A HN 0.124 nan 8.150 nan 0.000 0.413 541 F N -1.016 118.739 119.950 -0.325 0.000 2.440 541 F HA 0.713 5.238 4.527 -0.002 0.000 0.323 541 F C -0.697 174.919 175.800 -0.307 0.000 1.192 541 F CA -1.226 56.559 58.000 -0.358 0.000 1.252 541 F CB -0.195 38.666 39.000 -0.231 0.000 1.214 541 F HN 0.238 nan 8.300 nan 0.000 0.578 542 F N 2.166 122.350 119.950 0.390 0.000 2.404 542 F HA 0.349 4.874 4.527 -0.002 0.000 0.358 542 F C -1.503 174.465 175.800 0.280 0.000 1.120 542 F CA -2.501 55.661 58.000 0.270 0.000 1.144 542 F CB 0.756 39.868 39.000 0.186 0.000 1.133 542 F HN 0.337 nan 8.300 nan 0.000 0.495 543 P HA 0.054 nan 4.420 nan 0.000 0.249 543 P C -0.550 176.437 177.300 -0.521 0.000 1.229 543 P CA 0.778 63.877 63.100 -0.001 0.000 0.788 543 P CB 0.270 31.978 31.700 0.013 0.000 1.072 544 F N -0.710 119.364 119.950 0.207 0.000 2.668 544 F HA 0.341 4.867 4.527 -0.001 0.000 0.309 544 F C 1.582 177.423 175.800 0.069 0.000 1.117 544 F CA -0.979 57.086 58.000 0.109 0.000 0.951 544 F CB 1.086 40.128 39.000 0.070 0.000 1.323 544 F HN -0.390 nan 8.300 nan 0.000 0.451 545 R N -0.500 120.133 120.500 0.222 0.000 2.240 545 R HA 0.013 4.351 4.340 -0.002 0.000 0.203 545 R C 0.750 177.045 176.300 -0.009 0.000 1.011 545 R CA 1.344 57.481 56.100 0.062 0.000 1.007 545 R CB -0.510 29.817 30.300 0.046 0.000 0.911 545 R HN 0.595 nan 8.270 nan 0.000 0.468 546 D N 1.139 121.564 120.400 0.042 0.000 2.271 546 D HA -0.219 4.420 4.640 -0.002 0.000 0.207 546 D C 0.968 177.226 176.300 -0.071 0.000 0.983 546 D CA 1.065 55.054 54.000 -0.018 0.000 0.878 546 D CB -0.485 40.301 40.800 -0.024 0.000 0.920 546 D HN 0.305 nan 8.370 nan 0.000 0.479 547 N N 0.326 118.944 118.700 -0.137 0.000 2.188 547 N HA -0.082 4.656 4.740 -0.002 0.000 0.184 547 N C 1.971 177.264 175.510 -0.363 0.000 1.018 547 N CA 1.054 53.940 53.050 -0.273 0.000 0.858 547 N CB 0.004 38.146 38.487 -0.575 0.000 0.989 547 N HN 0.190 nan 8.380 nan 0.000 0.426 548 V N 2.329 121.999 119.914 -0.405 0.000 2.307 548 V HA -0.184 3.935 4.120 -0.002 0.000 0.245 548 V C 1.923 177.918 176.094 -0.165 0.000 1.045 548 V CA 1.544 63.663 62.300 -0.301 0.000 1.024 548 V CB -0.481 31.204 31.823 -0.230 0.000 0.651 548 V HN 0.206 nan 8.190 nan 0.000 0.449 549 D N 0.105 120.435 120.400 -0.116 0.000 2.104 549 D HA -0.235 4.403 4.640 -0.002 0.000 0.194 549 D C 2.326 178.595 176.300 -0.052 0.000 0.994 549 D CA 1.814 55.772 54.000 -0.070 0.000 0.830 549 D CB -0.145 40.626 40.800 -0.048 0.000 0.959 549 D HN 0.265 nan 8.370 nan 0.000 0.452 550 R N 1.310 121.784 120.500 -0.043 0.000 2.115 550 R HA -0.027 4.312 4.340 -0.002 0.000 0.230 550 R C 1.986 178.302 176.300 0.027 0.000 1.111 550 R CA 1.546 57.645 56.100 -0.001 0.000 0.976 550 R CB -0.592 29.722 30.300 0.023 0.000 0.870 550 R HN 0.069 nan 8.270 nan 0.000 0.445 551 A N 0.849 123.659 122.820 -0.016 0.000 1.877 551 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 551 A C 2.053 179.622 177.584 -0.024 0.000 1.186 551 A CA 1.880 53.906 52.037 -0.017 0.000 0.620 551 A CB -0.620 18.279 19.000 -0.169 0.000 0.822 551 A HN 0.319 nan 8.150 nan 0.000 0.443 552 K N 0.293 120.653 120.400 -0.066 0.000 2.160 552 K HA -0.135 4.184 4.320 -0.002 0.000 0.206 552 K C 1.949 178.521 176.600 -0.047 0.000 1.047 552 K CA 1.747 57.990 56.287 -0.073 0.000 0.930 552 K CB -0.364 32.092 32.500 -0.074 0.000 0.720 552 K HN 0.507 nan 8.250 nan 0.000 0.450 553 R N -0.671 119.818 120.500 -0.017 0.000 2.237 553 R HA 0.061 4.399 4.340 -0.002 0.000 0.219 553 R C 0.418 176.720 176.300 0.004 0.000 1.080 553 R CA 1.014 57.111 56.100 -0.006 0.000 0.995 553 R CB 0.108 30.411 30.300 0.004 0.000 0.875 553 R HN -0.028 nan 8.270 nan 0.000 0.462 554 S N -0.183 115.536 115.700 0.032 0.000 2.457 554 S HA 0.225 4.694 4.470 -0.002 0.000 0.237 554 S C 0.280 174.885 174.600 0.009 0.000 1.213 554 S CA 0.067 58.291 58.200 0.040 0.000 1.218 554 S CB 1.439 64.695 63.200 0.093 0.000 0.922 554 S HN 0.552 nan 8.310 nan 0.000 0.488 555 G N 1.097 109.851 108.800 -0.076 0.000 2.283 555 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.280 555 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.280 555 G C 0.084 174.886 174.900 -0.164 0.000 1.029 555 G CA 0.196 45.207 45.100 -0.148 0.000 0.840 555 G HN 0.537 nan 8.290 nan 0.000 0.505 556 V N -0.240 119.588 119.914 -0.144 0.000 2.432 556 V HA 0.585 4.703 4.120 -0.002 0.000 0.271 556 V C 1.164 177.067 176.094 -0.318 0.000 1.046 556 V CA 0.576 62.744 62.300 -0.220 0.000 0.945 556 V CB 1.173 32.860 31.823 -0.226 0.000 0.992 556 V HN 0.779 nan 8.190 nan 0.000 0.471 557 A N 4.535 127.025 122.820 -0.550 0.000 2.259 557 A HA 0.426 4.745 4.320 -0.002 0.000 0.213 557 A C 0.233 177.327 177.584 -0.815 0.000 1.209 557 A CA 0.270 51.831 52.037 -0.793 0.000 0.910 557 A CB 0.385 18.679 19.000 -1.175 0.000 0.946 557 A HN 0.732 nan 8.150 nan 0.000 0.497 558 Y N -0.833 119.407 120.300 -0.100 0.000 2.421 558 Y HA 0.740 5.289 4.550 -0.002 0.000 0.339 558 Y C -0.518 175.327 175.900 -0.092 0.000 0.996 558 Y CA -1.087 56.958 58.100 -0.093 0.000 1.046 558 Y CB 1.253 39.648 38.460 -0.108 0.000 1.226 558 Y HN -0.040 nan 8.280 nan 0.000 0.445 559 I N 2.421 123.046 120.570 0.091 0.000 2.608 559 I HA 0.809 4.977 4.170 -0.002 0.000 0.295 559 I C -0.758 175.442 176.117 0.138 0.000 1.049 559 I CA -1.216 60.138 61.300 0.091 0.000 1.063 559 I CB 2.297 40.367 38.000 0.118 0.000 1.248 559 I HN 0.797 nan 8.210 nan 0.000 0.424 560 A N 4.668 127.581 122.820 0.155 0.000 2.319 560 A HA 0.954 5.273 4.320 -0.002 0.000 0.310 560 A C -0.793 176.890 177.584 0.165 0.000 1.152 560 A CA -0.403 51.766 52.037 0.220 0.000 0.783 560 A CB 1.331 20.522 19.000 0.317 0.000 1.184 560 A HN 0.889 nan 8.150 nan 0.000 0.474 561 A N 3.632 126.547 122.820 0.158 0.000 2.589 561 A HA 0.845 5.164 4.320 -0.002 0.000 0.296 561 A C -3.333 174.256 177.584 0.009 0.000 1.062 561 A CA -1.375 50.666 52.037 0.006 0.000 0.686 561 A CB 1.160 20.067 19.000 -0.156 0.000 1.282 561 A HN 0.485 nan 8.150 nan 0.000 0.404 562 P HA 0.271 nan 4.420 nan 0.000 0.269 562 P C 0.169 177.315 177.300 -0.258 0.000 1.215 562 P CA 0.157 63.166 63.100 -0.151 0.000 0.780 562 P CB 0.888 32.498 31.700 -0.151 0.000 0.898 563 S N 0.344 115.760 115.700 -0.474 0.000 2.758 563 S HA 0.752 5.220 4.470 -0.002 0.000 0.292 563 S C 0.810 175.180 174.600 -0.384 0.000 1.131 563 S CA -0.020 57.701 58.200 -0.798 0.000 0.997 563 S CB 1.011 63.620 63.200 -0.984 0.000 1.111 563 S HN 0.789 nan 8.310 nan 0.000 0.552 564 G N -0.744 107.763 108.800 -0.489 0.000 2.234 564 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.153 564 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.153 564 G C -0.064 174.263 174.900 -0.955 0.000 1.013 564 G CA 0.067 44.859 45.100 -0.514 0.000 0.712 564 G HN 1.029 nan 8.290 nan 0.000 0.491 565 S N -0.243 114.814 115.700 -1.071 0.000 2.608 565 S HA 0.738 5.206 4.470 -0.002 0.000 0.291 565 S C 1.591 175.933 174.600 -0.431 0.000 1.146 565 S CA 0.753 58.361 58.200 -0.986 0.000 1.043 565 S CB 1.470 64.144 63.200 -0.876 0.000 1.037 565 S HN 1.416 nan 8.310 nan 0.000 0.520 566 A N 2.856 125.488 122.820 -0.314 0.000 2.119 566 A HA 0.280 4.599 4.320 -0.002 0.000 0.217 566 A C 1.731 179.227 177.584 -0.147 0.000 1.153 566 A CA 1.301 53.228 52.037 -0.184 0.000 0.692 566 A CB -0.678 18.238 19.000 -0.139 0.000 0.799 566 A HN 1.086 nan 8.150 nan 0.000 0.458 567 A N -0.823 121.892 122.820 -0.175 0.000 2.345 567 A HA 0.249 4.567 4.320 -0.002 0.000 0.225 567 A C 1.227 178.785 177.584 -0.044 0.000 1.243 567 A CA 0.660 52.632 52.037 -0.107 0.000 0.875 567 A CB -0.258 18.652 19.000 -0.150 0.000 0.929 567 A HN 0.331 nan 8.150 nan 0.000 0.502 568 D N 1.107 121.466 120.400 -0.069 0.000 2.103 568 D HA -0.160 4.478 4.640 -0.002 0.000 0.190 568 D C 2.462 178.796 176.300 0.056 0.000 0.997 568 D CA 2.551 56.571 54.000 0.033 0.000 0.833 568 D CB -0.113 40.684 40.800 -0.005 0.000 0.961 568 D HN 0.468 nan 8.370 nan 0.000 0.447 569 K N 0.588 120.995 120.400 0.011 0.000 2.020 569 K HA -0.143 4.176 4.320 -0.002 0.000 0.212 569 K C 2.401 179.004 176.600 0.006 0.000 1.050 569 K CA 1.688 57.978 56.287 0.005 0.000 0.929 569 K CB -1.288 31.207 32.500 -0.008 0.000 0.714 569 K HN 0.127 nan 8.250 nan 0.000 0.443 570 V N 0.688 120.606 119.914 0.007 0.000 2.343 570 V HA -0.222 3.897 4.120 -0.002 0.000 0.247 570 V C 2.489 178.597 176.094 0.023 0.000 1.051 570 V CA 1.806 64.114 62.300 0.014 0.000 1.036 570 V CB -0.031 31.804 31.823 0.020 0.000 0.654 570 V HN 0.441 nan 8.190 nan 0.000 0.451 571 V N -0.294 119.646 119.914 0.044 0.000 2.515 571 V HA -0.228 3.891 4.120 -0.002 0.000 0.250 571 V C 2.092 178.198 176.094 0.020 0.000 1.058 571 V CA 1.900 64.237 62.300 0.061 0.000 1.064 571 V CB -0.314 31.608 31.823 0.164 0.000 0.675 571 V HN 0.452 nan 8.190 nan 0.000 0.461 572 I N -0.345 120.224 120.570 -0.001 0.000 2.202 572 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 572 I C 2.487 178.582 176.117 -0.037 0.000 1.091 572 I CA 1.623 62.892 61.300 -0.051 0.000 1.368 572 I CB -0.474 37.487 38.000 -0.065 0.000 1.058 572 I HN 0.379 nan 8.210 nan 0.000 0.410 573 E N 1.105 121.293 120.200 -0.021 0.000 2.085 573 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 573 E C 2.326 178.912 176.600 -0.023 0.000 0.994 573 E CA 1.437 57.826 56.400 -0.019 0.000 0.801 573 E CB -0.189 29.504 29.700 -0.010 0.000 0.743 573 E HN 0.502 nan 8.360 nan 0.000 0.453 574 A N 0.501 123.308 122.820 -0.021 0.000 1.940 574 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 574 A C 2.360 179.917 177.584 -0.046 0.000 1.176 574 A CA 1.398 53.416 52.037 -0.031 0.000 0.631 574 A CB -0.784 18.197 19.000 -0.032 0.000 0.814 574 A HN 0.397 nan 8.150 nan 0.000 0.446 575 C N -0.764 118.507 119.300 -0.049 0.000 2.450 575 C HA -0.032 4.426 4.460 -0.002 0.000 0.279 575 C C 2.316 177.276 174.990 -0.050 0.000 1.335 575 C CA 0.709 59.693 59.018 -0.057 0.000 1.749 575 C CB -1.038 26.669 27.740 -0.055 0.000 1.963 575 C HN 0.579 nan 8.230 nan 0.000 0.501 576 D N 0.869 121.244 120.400 -0.042 0.000 2.097 576 D HA -0.109 4.529 4.640 -0.002 0.000 0.197 576 D C 2.102 178.382 176.300 -0.034 0.000 0.984 576 D CA 1.214 55.193 54.000 -0.035 0.000 0.826 576 D CB -0.410 40.372 40.800 -0.029 0.000 0.973 576 D HN 0.580 nan 8.370 nan 0.000 0.460 577 E N 0.088 120.268 120.200 -0.033 0.000 2.085 577 E HA -0.115 4.234 4.350 -0.002 0.000 0.194 577 E C 1.829 178.406 176.600 -0.038 0.000 0.994 577 E CA 0.636 57.018 56.400 -0.031 0.000 0.801 577 E CB 0.004 29.688 29.700 -0.027 0.000 0.743 577 E HN 0.277 nan 8.360 nan 0.000 0.453 578 L N -0.569 120.625 121.223 -0.048 0.000 2.611 578 L HA 0.240 4.578 4.340 -0.002 0.000 0.229 578 L C 1.017 177.844 176.870 -0.071 0.000 1.137 578 L CA 0.101 54.905 54.840 -0.059 0.000 0.901 578 L CB 0.167 42.185 42.059 -0.068 0.000 1.098 578 L HN 0.205 nan 8.230 nan 0.000 0.456 579 G N 1.537 110.299 108.800 -0.063 0.000 2.225 579 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.264 579 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.264 579 G C -0.066 174.778 174.900 -0.094 0.000 1.060 579 G CA -0.059 44.999 45.100 -0.069 0.000 0.833 579 G HN 0.334 nan 8.290 nan 0.000 0.498 580 I N 0.501 121.019 120.570 -0.087 0.000 2.378 580 I HA 0.412 4.580 4.170 -0.002 0.000 0.291 580 I C 0.844 176.932 176.117 -0.048 0.000 0.992 580 I CA -1.126 60.112 61.300 -0.103 0.000 1.154 580 I CB 1.469 39.401 38.000 -0.113 0.000 1.315 580 I HN -0.007 nan 8.210 nan 0.000 0.448 581 I N 6.570 127.136 120.570 -0.006 0.000 2.496 581 I HA 0.141 4.309 4.170 -0.002 0.000 0.285 581 I C -0.493 175.654 176.117 0.050 0.000 1.080 581 I CA -0.248 61.084 61.300 0.053 0.000 1.404 581 I CB 1.010 39.105 38.000 0.157 0.000 1.403 581 I HN 0.326 nan 8.210 nan 0.000 0.539 582 L N 7.306 128.540 121.223 0.018 0.000 2.372 582 L HA 0.665 5.004 4.340 -0.002 0.000 0.274 582 L C -0.351 176.533 176.870 0.024 0.000 0.988 582 L CA -0.325 54.524 54.840 0.015 0.000 0.833 582 L CB 1.394 43.418 42.059 -0.059 0.000 1.236 582 L HN 0.627 nan 8.230 nan 0.000 0.410 583 A N 4.168 127.051 122.820 0.105 0.000 2.252 583 A HA 0.412 4.731 4.320 -0.002 0.000 0.309 583 A C -0.660 177.050 177.584 0.210 0.000 1.285 583 A CA -0.278 51.852 52.037 0.156 0.000 0.900 583 A CB -0.245 18.911 19.000 0.261 0.000 1.157 583 A HN 0.874 nan 8.150 nan 0.000 0.536 584 H N 1.897 121.005 119.070 0.064 0.000 2.562 584 H HA 0.381 4.935 4.556 -0.002 0.000 0.314 584 H C 0.804 176.129 175.328 -0.004 0.000 1.079 584 H CA 0.228 56.295 56.048 0.031 0.000 1.349 584 H CB 1.111 30.882 29.762 0.014 0.000 1.432 584 H HN 0.815 nan 8.280 nan 0.000 0.479 585 T N 0.358 114.941 114.554 0.050 0.000 2.937 585 T HA 0.101 4.449 4.350 -0.002 0.000 0.283 585 T C 0.852 175.487 174.700 -0.108 0.000 1.012 585 T CA -0.956 61.108 62.100 -0.060 0.000 0.997 585 T CB 1.232 70.032 68.868 -0.113 0.000 1.136 585 T HN 0.735 nan 8.240 nan 0.000 0.551 586 N N -0.443 118.185 118.700 -0.119 0.000 2.187 586 N HA 0.234 4.972 4.740 -0.002 0.000 0.212 586 N C -0.531 174.903 175.510 -0.126 0.000 1.152 586 N CA -0.447 52.533 53.050 -0.116 0.000 0.872 586 N CB 0.054 38.483 38.487 -0.097 0.000 1.025 586 N HN 0.414 nan 8.380 nan 0.000 0.514 587 L N 1.208 122.343 121.223 -0.146 0.000 2.277 587 L HA 0.431 4.770 4.340 -0.002 0.000 0.284 587 L C -0.204 176.562 176.870 -0.175 0.000 1.028 587 L CA -0.720 54.029 54.840 -0.152 0.000 0.835 587 L CB 0.801 42.764 42.059 -0.160 0.000 1.215 587 L HN 0.091 nan 8.230 nan 0.000 0.425 588 R N 4.243 124.621 120.500 -0.202 0.000 2.410 588 R HA 0.459 4.798 4.340 -0.002 0.000 0.288 588 R C -0.542 175.606 176.300 -0.254 0.000 1.051 588 R CA -0.345 55.576 56.100 -0.299 0.000 1.021 588 R CB 0.624 30.667 30.300 -0.429 0.000 1.032 588 R HN 0.779 nan 8.270 nan 0.000 0.481 589 L N 5.327 126.406 121.223 -0.241 0.000 3.168 589 L HA 0.306 4.645 4.340 -0.002 0.000 0.277 589 L C -0.656 176.231 176.870 0.028 0.000 1.308 589 L CA -0.558 54.206 54.840 -0.126 0.000 0.976 589 L CB 0.106 42.090 42.059 -0.124 0.000 1.383 589 L HN 0.490 nan 8.230 nan 0.000 0.572 590 F N 0.428 120.326 119.950 -0.086 0.000 2.563 590 F HA 0.147 4.673 4.527 -0.002 0.000 0.363 590 F C 0.702 176.479 175.800 -0.038 0.000 1.123 590 F CA -0.087 57.868 58.000 -0.074 0.000 1.307 590 F CB 0.080 39.068 39.000 -0.020 0.000 1.115 590 F HN 0.159 nan 8.300 nan 0.000 0.592 591 H N 2.948 121.940 119.070 -0.130 0.000 2.856 591 H HA 0.468 5.022 4.556 -0.002 0.000 0.355 591 H C -1.101 173.948 175.328 -0.466 0.000 1.079 591 H CA -0.382 55.558 56.048 -0.180 0.000 1.240 591 H CB 0.813 30.505 29.762 -0.117 0.000 1.701 591 H HN 0.562 nan 8.280 nan 0.000 0.527 592 H N 0.000 118.921 119.070 -0.248 0.000 2.539 592 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 592 H CA 0.000 55.909 56.048 -0.232 0.000 1.023 592 H CB 0.000 29.701 29.762 -0.102 0.000 1.292 592 H HN 0.000 nan 8.280 nan 0.000 0.496