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 1pl0_1_D 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 LSMXXXXXXX XXXISNAIDQ 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 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.898 174.900 -0.003 0.000 0.946 4 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 5 Q N -0.200 119.596 119.800 -0.008 0.000 2.241 5 Q HA 0.628 4.969 4.340 0.000 0.000 0.262 5 Q C -0.200 175.790 176.000 -0.016 0.000 1.014 5 Q CA -0.868 54.929 55.803 -0.009 0.000 0.885 5 Q CB 2.463 31.194 28.738 -0.012 0.000 1.311 5 Q HN 0.485 nan 8.270 nan 0.000 0.461 6 L N 0.478 121.689 121.223 -0.020 0.000 2.379 6 L HA 0.703 5.043 4.340 0.000 0.000 0.269 6 L C -0.267 176.572 176.870 -0.052 0.000 1.084 6 L CA -0.847 53.977 54.840 -0.027 0.000 0.802 6 L CB 0.975 43.017 42.059 -0.028 0.000 1.175 6 L HN 0.592 nan 8.230 nan 0.000 0.448 7 A N 3.435 126.224 122.820 -0.051 0.000 2.332 7 A HA 0.590 4.910 4.320 0.000 0.000 0.300 7 A C -0.991 176.491 177.584 -0.170 0.000 1.153 7 A CA -0.405 51.548 52.037 -0.139 0.000 0.764 7 A CB 1.181 20.127 19.000 -0.090 0.000 1.174 7 A HN 0.696 nan 8.150 nan 0.000 0.467 8 L N 3.036 124.087 121.223 -0.287 0.000 2.282 8 L HA 0.698 5.038 4.340 0.000 0.000 0.288 8 L C -1.540 175.095 176.870 -0.392 0.000 1.033 8 L CA -0.553 54.160 54.840 -0.212 0.000 0.807 8 L CB 0.689 42.658 42.059 -0.151 0.000 1.209 8 L HN 0.688 nan 8.230 nan 0.000 0.423 9 F N 2.842 122.787 119.950 -0.008 0.000 2.480 9 F HA 0.475 5.003 4.527 0.000 0.000 0.329 9 F C 0.439 176.245 175.800 0.010 0.000 1.091 9 F CA -0.478 57.530 58.000 0.014 0.000 0.972 9 F CB 2.072 41.079 39.000 0.012 0.000 1.150 9 F HN 0.321 nan 8.300 nan 0.000 0.467 10 S N 2.384 118.200 115.700 0.192 0.000 2.666 10 S HA 0.426 4.897 4.470 0.000 0.000 0.165 10 S C -1.746 172.926 174.600 0.120 0.000 0.865 10 S CA -0.608 57.664 58.200 0.120 0.000 1.038 10 S CB 0.031 63.265 63.200 0.057 0.000 1.507 10 S HN 0.612 nan 8.310 nan 0.000 0.422 11 V N 2.351 122.356 119.914 0.152 0.000 2.531 11 V HA 0.711 4.831 4.120 0.000 0.000 0.301 11 V C 1.110 177.278 176.094 0.123 0.000 1.034 11 V CA -0.014 62.374 62.300 0.148 0.000 0.865 11 V CB 1.172 33.123 31.823 0.213 0.000 0.995 11 V HN 0.673 nan 8.190 nan 0.000 0.424 12 S N 2.031 117.806 115.700 0.125 0.000 2.368 12 S HA -0.115 4.355 4.470 0.000 0.000 0.224 12 S C 0.751 175.431 174.600 0.133 0.000 1.029 12 S CA 1.287 59.565 58.200 0.131 0.000 0.988 12 S CB -0.372 62.953 63.200 0.209 0.000 0.838 12 S HN 0.944 nan 8.310 nan 0.000 0.462 13 D N 1.065 121.545 120.400 0.133 0.000 2.428 13 D HA 0.383 5.023 4.640 0.000 0.000 0.221 13 D C 0.068 176.435 176.300 0.113 0.000 1.123 13 D CA -0.384 53.682 54.000 0.109 0.000 0.869 13 D CB 0.960 41.810 40.800 0.082 0.000 1.032 13 D HN -0.055 nan 8.370 nan 0.000 0.506 14 K N 1.314 121.775 120.400 0.102 0.000 2.611 14 K HA 0.043 4.364 4.320 0.000 0.000 0.193 14 K C 0.518 177.190 176.600 0.120 0.000 1.026 14 K CA 0.105 56.457 56.287 0.109 0.000 1.063 14 K CB -0.179 32.362 32.500 0.069 0.000 0.839 14 K HN 0.291 nan 8.250 nan 0.000 0.505 15 T N -0.413 114.205 114.554 0.105 0.000 2.888 15 T HA 0.298 4.649 4.350 0.000 0.000 0.301 15 T C 1.292 176.094 174.700 0.169 0.000 1.001 15 T CA 0.971 63.126 62.100 0.092 0.000 1.147 15 T CB 0.308 69.198 68.868 0.036 0.000 0.931 15 T HN 0.616 nan 8.240 nan 0.000 0.541 16 G N 4.129 113.035 108.800 0.176 0.000 2.212 16 G HA2 -0.262 3.699 3.960 0.000 0.000 0.266 16 G HA3 -0.262 3.699 3.960 0.000 0.000 0.266 16 G C 0.932 176.049 174.900 0.360 0.000 0.978 16 G CA 0.531 45.803 45.100 0.288 0.000 0.632 16 G HN 0.717 nan 8.290 nan 0.000 0.537 17 L N 0.329 121.717 121.223 0.275 0.000 1.924 17 L HA -0.163 4.177 4.340 0.000 0.000 0.222 17 L C 2.950 179.819 176.870 -0.003 0.000 1.081 17 L CA 2.683 57.597 54.840 0.123 0.000 0.780 17 L CB -0.795 41.307 42.059 0.071 0.000 0.891 17 L HN 0.222 nan 8.230 nan 0.000 0.434 18 V N 0.164 120.060 119.914 -0.031 0.000 2.277 18 V HA -0.408 3.713 4.120 0.000 0.000 0.253 18 V C 2.554 178.621 176.094 -0.044 0.000 1.067 18 V CA 2.460 64.716 62.300 -0.073 0.000 1.047 18 V CB -0.752 31.047 31.823 -0.042 0.000 0.649 18 V HN 0.599 nan 8.190 nan 0.000 0.447 19 E N -0.909 119.310 120.200 0.031 0.000 2.077 19 E HA -0.246 4.104 4.350 0.000 0.000 0.193 19 E C 2.115 178.758 176.600 0.071 0.000 0.989 19 E CA 1.435 57.867 56.400 0.052 0.000 0.800 19 E CB -0.160 29.597 29.700 0.095 0.000 0.746 19 E HN 0.574 nan 8.360 nan 0.000 0.452 20 F N 1.241 121.139 119.950 -0.087 0.000 2.171 20 F HA -0.123 4.404 4.527 0.000 0.000 0.300 20 F C 2.040 177.781 175.800 -0.097 0.000 1.090 20 F CA 1.490 59.403 58.000 -0.145 0.000 1.293 20 F CB -0.586 38.112 39.000 -0.502 0.000 1.013 20 F HN 0.054 nan 8.300 nan 0.000 0.486 21 A N 0.455 123.124 122.820 -0.252 0.000 1.930 21 A HA -0.083 4.237 4.320 0.000 0.000 0.217 21 A C 2.436 179.882 177.584 -0.229 0.000 1.175 21 A CA 2.145 53.981 52.037 -0.336 0.000 0.627 21 A CB -1.267 17.436 19.000 -0.496 0.000 0.815 21 A HN 0.399 nan 8.150 nan 0.000 0.443 22 R N 0.385 120.790 120.500 -0.159 0.000 2.092 22 R HA -0.118 4.222 4.340 0.000 0.000 0.231 22 R C 1.880 178.116 176.300 -0.106 0.000 1.119 22 R CA 1.724 57.759 56.100 -0.108 0.000 0.970 22 R CB -1.587 28.673 30.300 -0.068 0.000 0.864 22 R HN 0.687 nan 8.270 nan 0.000 0.440 23 N N 0.807 119.437 118.700 -0.116 0.000 2.120 23 N HA -0.062 4.678 4.740 0.000 0.000 0.188 23 N C 1.893 177.313 175.510 -0.150 0.000 1.024 23 N CA 1.661 54.651 53.050 -0.101 0.000 0.852 23 N CB -0.138 38.313 38.487 -0.059 0.000 1.003 23 N HN 0.453 nan 8.380 nan 0.000 0.424 24 L N 0.110 121.177 121.223 -0.261 0.000 2.201 24 L HA -0.077 4.264 4.340 0.000 0.000 0.212 24 L C 2.386 179.175 176.870 -0.135 0.000 1.105 24 L CA 0.826 55.523 54.840 -0.240 0.000 0.775 24 L CB -0.537 41.313 42.059 -0.348 0.000 0.913 24 L HN 0.130 nan 8.230 nan 0.000 0.440 25 T N -0.335 114.147 114.554 -0.120 0.000 2.777 25 T HA -0.090 4.260 4.350 0.000 0.000 0.266 25 T C 1.898 176.561 174.700 -0.061 0.000 1.040 25 T CA 1.296 63.348 62.100 -0.080 0.000 1.141 25 T CB 0.035 68.855 68.868 -0.080 0.000 0.868 25 T HN 0.428 nan 8.240 nan 0.000 0.444 26 A N 0.624 123.407 122.820 -0.061 0.000 2.067 26 A HA 0.134 4.455 4.320 0.000 0.000 0.219 26 A C 2.016 179.578 177.584 -0.037 0.000 1.158 26 A CA 0.959 52.971 52.037 -0.042 0.000 0.661 26 A CB -0.524 18.454 19.000 -0.037 0.000 0.801 26 A HN 0.563 nan 8.150 nan 0.000 0.452 27 L N -1.282 119.913 121.223 -0.047 0.000 2.558 27 L HA 0.231 4.571 4.340 0.000 0.000 0.225 27 L C 1.318 178.168 176.870 -0.034 0.000 1.128 27 L CA 0.511 55.328 54.840 -0.038 0.000 0.868 27 L CB -0.138 41.893 42.059 -0.046 0.000 1.006 27 L HN 0.535 nan 8.230 nan 0.000 0.454 28 G N 1.049 109.827 108.800 -0.037 0.000 2.356 28 G HA2 -0.195 3.765 3.960 0.000 0.000 0.233 28 G HA3 -0.195 3.765 3.960 0.000 0.000 0.233 28 G C -0.477 174.406 174.900 -0.029 0.000 1.105 28 G CA -0.456 44.627 45.100 -0.029 0.000 0.861 28 G HN 0.153 nan 8.290 nan 0.000 0.493 29 L N -0.027 121.175 121.223 -0.036 0.000 2.381 29 L HA 0.520 4.860 4.340 0.000 0.000 0.268 29 L C -0.225 176.633 176.870 -0.020 0.000 0.997 29 L CA -1.250 53.571 54.840 -0.030 0.000 0.818 29 L CB 1.839 43.871 42.059 -0.045 0.000 1.310 29 L HN 0.121 nan 8.230 nan 0.000 0.416 30 N N 3.496 122.191 118.700 -0.008 0.000 2.455 30 N HA 0.420 5.160 4.740 0.000 0.000 0.280 30 N C -0.871 174.655 175.510 0.027 0.000 1.055 30 N CA -0.435 52.616 53.050 0.002 0.000 0.961 30 N CB 1.951 40.438 38.487 0.001 0.000 1.121 30 N HN 0.379 nan 8.380 nan 0.000 0.476 31 L N 1.967 123.215 121.223 0.042 0.000 2.290 31 L HA 0.427 4.767 4.340 0.000 0.000 0.284 31 L C -0.016 176.909 176.870 0.091 0.000 1.078 31 L CA -0.738 54.169 54.840 0.111 0.000 0.815 31 L CB 0.875 42.969 42.059 0.060 0.000 1.162 31 L HN 0.061 nan 8.230 nan 0.000 0.435 32 V N 2.356 122.349 119.914 0.132 0.000 2.680 32 V HA 0.947 5.067 4.120 0.000 0.000 0.309 32 V C 0.111 176.284 176.094 0.132 0.000 1.052 32 V CA -0.336 62.011 62.300 0.078 0.000 0.908 32 V CB 1.575 33.410 31.823 0.020 0.000 1.001 32 V HN 1.018 nan 8.190 nan 0.000 0.431 33 A N 3.200 126.069 122.820 0.082 0.000 2.483 33 A HA 0.960 5.280 4.320 0.000 0.000 0.306 33 A C -0.721 176.889 177.584 0.043 0.000 1.137 33 A CA -0.329 51.762 52.037 0.090 0.000 0.626 33 A CB 1.577 20.644 19.000 0.112 0.000 1.352 33 A HN 0.773 nan 8.150 nan 0.000 0.508 34 S N -2.445 113.280 115.700 0.041 0.000 2.724 34 S HA 0.725 5.196 4.470 0.000 0.000 0.278 34 S C 0.542 175.156 174.600 0.023 0.000 1.190 34 S CA 0.684 58.898 58.200 0.024 0.000 0.860 34 S CB 0.576 63.789 63.200 0.021 0.000 1.206 34 S HN 2.775 nan 8.310 nan 0.000 0.507 35 G N 1.098 109.908 108.800 0.017 0.000 2.602 35 G HA2 -0.234 3.726 3.960 0.000 0.000 0.317 35 G HA3 -0.234 3.726 3.960 0.000 0.000 0.317 35 G C 1.109 176.015 174.900 0.009 0.000 1.327 35 G CA 0.829 45.937 45.100 0.013 0.000 0.971 35 G HN 1.627 nan 8.290 nan 0.000 0.540 36 G N -1.631 107.174 108.800 0.009 0.000 2.509 36 G HA2 0.122 4.082 3.960 0.000 0.000 0.218 36 G HA3 0.122 4.082 3.960 0.000 0.000 0.218 36 G C 1.768 176.673 174.900 0.009 0.000 1.124 36 G CA 2.205 47.309 45.100 0.005 0.000 0.776 36 G HN 0.943 nan 8.290 nan 0.000 0.547 37 T N 1.681 116.248 114.554 0.022 0.000 2.732 37 T HA 0.077 4.427 4.350 0.000 0.000 0.261 37 T C 2.869 177.561 174.700 -0.012 0.000 1.040 37 T CA 1.284 63.398 62.100 0.024 0.000 1.145 37 T CB -0.458 68.457 68.868 0.078 0.000 0.866 37 T HN 0.322 nan 8.240 nan 0.000 0.427 38 A N 2.111 124.931 122.820 0.000 0.000 1.892 38 A HA -0.206 4.114 4.320 0.000 0.000 0.218 38 A C 2.268 179.834 177.584 -0.031 0.000 1.188 38 A CA 2.070 54.096 52.037 -0.018 0.000 0.631 38 A CB -0.648 18.351 19.000 -0.001 0.000 0.822 38 A HN 0.435 nan 8.150 nan 0.000 0.447 39 K N -0.278 120.110 120.400 -0.019 0.000 2.057 39 K HA -0.098 4.222 4.320 0.000 0.000 0.207 39 K C 2.148 178.731 176.600 -0.029 0.000 1.049 39 K CA 1.343 57.618 56.287 -0.020 0.000 0.931 39 K CB -0.387 32.106 32.500 -0.012 0.000 0.714 39 K HN 0.358 nan 8.250 nan 0.000 0.440 40 A N 1.564 124.367 122.820 -0.029 0.000 2.024 40 A HA -0.113 4.207 4.320 0.000 0.000 0.220 40 A C 2.162 179.709 177.584 -0.061 0.000 1.164 40 A CA 1.182 53.198 52.037 -0.034 0.000 0.643 40 A CB -0.391 18.595 19.000 -0.023 0.000 0.806 40 A HN 0.313 nan 8.150 nan 0.000 0.451 41 L N -1.546 119.625 121.223 -0.086 0.000 2.049 41 L HA -0.088 4.252 4.340 0.000 0.000 0.203 41 L C 2.838 179.656 176.870 -0.086 0.000 1.074 41 L CA 1.143 55.909 54.840 -0.123 0.000 0.749 41 L CB -0.607 41.347 42.059 -0.176 0.000 0.907 41 L HN 0.324 nan 8.230 nan 0.000 0.439 42 R N 0.495 120.956 120.500 -0.064 0.000 2.096 42 R HA -0.157 4.183 4.340 0.000 0.000 0.235 42 R C 2.067 178.344 176.300 -0.038 0.000 1.127 42 R CA 1.640 57.711 56.100 -0.047 0.000 0.968 42 R CB -0.897 29.382 30.300 -0.035 0.000 0.861 42 R HN 0.541 nan 8.270 nan 0.000 0.440 43 D N 0.408 120.788 120.400 -0.034 0.000 2.310 43 D HA 0.051 4.691 4.640 0.000 0.000 0.212 43 D C 1.553 177.836 176.300 -0.028 0.000 0.965 43 D CA 1.042 55.026 54.000 -0.026 0.000 0.879 43 D CB -0.100 40.688 40.800 -0.021 0.000 0.921 43 D HN 0.400 nan 8.370 nan 0.000 0.510 44 A N -0.981 121.816 122.820 -0.038 0.000 2.345 44 A HA 0.549 4.869 4.320 0.000 0.000 0.225 44 A C 1.976 179.535 177.584 -0.042 0.000 1.243 44 A CA 1.038 53.052 52.037 -0.039 0.000 0.875 44 A CB -0.432 18.539 19.000 -0.049 0.000 0.929 44 A HN 1.523 nan 8.150 nan 0.000 0.502 45 G N -0.404 108.371 108.800 -0.041 0.000 2.289 45 G HA2 -0.174 3.786 3.960 0.000 0.000 0.280 45 G HA3 -0.174 3.786 3.960 0.000 0.000 0.280 45 G C -0.306 174.564 174.900 -0.049 0.000 1.089 45 G CA 0.361 45.438 45.100 -0.039 0.000 0.939 45 G HN 0.479 nan 8.290 nan 0.000 0.499 46 L N -0.244 120.942 121.223 -0.061 0.000 2.354 46 L HA 0.795 5.135 4.340 0.000 0.000 0.269 46 L C 0.823 177.656 176.870 -0.061 0.000 1.005 46 L CA -0.917 53.880 54.840 -0.073 0.000 0.819 46 L CB 2.134 44.126 42.059 -0.111 0.000 1.311 46 L HN 0.393 nan 8.230 nan 0.000 0.423 47 A N 3.197 125.985 122.820 -0.053 0.000 2.410 47 A HA 0.538 4.858 4.320 0.000 0.000 0.292 47 A C -0.490 177.070 177.584 -0.040 0.000 1.232 47 A CA -0.148 51.865 52.037 -0.039 0.000 0.893 47 A CB -0.181 18.800 19.000 -0.031 0.000 1.131 47 A HN 0.374 nan 8.150 nan 0.000 0.530 48 V N 4.010 123.903 119.914 -0.035 0.000 2.540 48 V HA 0.480 4.601 4.120 0.000 0.000 0.302 48 V C 0.283 176.370 176.094 -0.012 0.000 1.035 48 V CA -0.738 61.546 62.300 -0.026 0.000 0.873 48 V CB 1.777 33.576 31.823 -0.039 0.000 0.992 48 V HN 0.936 nan 8.190 nan 0.000 0.428 49 R N 2.083 122.583 120.500 -0.001 0.000 2.338 49 R HA 0.380 4.720 4.340 0.000 0.000 0.317 49 R C -0.527 175.775 176.300 0.003 0.000 0.968 49 R CA -0.606 55.493 56.100 -0.000 0.000 0.849 49 R CB 1.283 31.583 30.300 0.001 0.000 1.128 49 R HN 0.909 nan 8.270 nan 0.000 0.448 50 D N 1.747 122.147 120.400 -0.001 0.000 2.423 50 D HA -0.063 4.577 4.640 0.000 0.000 0.238 50 D C 1.206 177.501 176.300 -0.007 0.000 1.142 50 D CA -0.012 53.988 54.000 -0.000 0.000 0.884 50 D CB 1.203 42.002 40.800 -0.001 0.000 1.199 50 D HN 0.233 nan 8.370 nan 0.000 0.438 51 V N 2.474 122.382 119.914 -0.010 0.000 2.594 51 V HA -0.194 3.927 4.120 0.000 0.000 0.253 51 V C 2.526 178.592 176.094 -0.048 0.000 1.069 51 V CA 2.254 64.534 62.300 -0.033 0.000 1.082 51 V CB -1.252 30.550 31.823 -0.035 0.000 0.680 51 V HN 0.772 nan 8.190 nan 0.000 0.469 52 S N -0.106 115.580 115.700 -0.022 0.000 2.423 52 S HA -0.211 4.259 4.470 0.000 0.000 0.231 52 S C 1.883 176.467 174.600 -0.026 0.000 1.014 52 S CA 1.333 59.523 58.200 -0.016 0.000 0.965 52 S CB -0.376 62.830 63.200 0.010 0.000 0.785 52 S HN 0.672 nan 8.310 nan 0.000 0.495 53 E N -0.093 120.095 120.200 -0.019 0.000 2.409 53 E HA 0.044 4.394 4.350 0.000 0.000 0.198 53 E C 1.629 178.219 176.600 -0.017 0.000 1.024 53 E CA 0.423 56.815 56.400 -0.013 0.000 0.861 53 E CB -0.048 29.648 29.700 -0.007 0.000 0.788 53 E HN 0.692 nan 8.360 nan 0.000 0.521 54 L N -0.007 121.191 121.223 -0.042 0.000 2.467 54 L HA 0.000 4.341 4.340 0.000 0.000 0.213 54 L C 2.438 179.245 176.870 -0.106 0.000 1.053 54 L CA 1.005 55.813 54.840 -0.053 0.000 0.847 54 L CB 0.145 42.160 42.059 -0.073 0.000 1.075 54 L HN 0.139 nan 8.230 nan 0.000 0.479 55 T N -3.880 110.554 114.554 -0.201 0.000 3.009 55 T HA 0.111 4.461 4.350 0.000 0.000 0.258 55 T C 1.450 176.015 174.700 -0.225 0.000 1.063 55 T CA 0.638 62.456 62.100 -0.470 0.000 1.139 55 T CB -0.038 68.408 68.868 -0.702 0.000 0.890 55 T HN 0.442 nan 8.240 nan 0.000 0.471 56 G N 1.270 110.028 108.800 -0.071 0.000 2.221 56 G HA2 -0.225 3.736 3.960 0.000 0.000 0.265 56 G HA3 -0.225 3.736 3.960 0.000 0.000 0.265 56 G C -0.219 174.715 174.900 0.055 0.000 1.041 56 G CA 0.198 45.303 45.100 0.008 0.000 0.807 56 G HN 0.674 nan 8.290 nan 0.000 0.502 57 F N 1.116 121.006 119.950 -0.100 0.000 2.422 57 F HA 0.650 5.178 4.527 0.000 0.000 0.333 57 F C -1.573 174.225 175.800 -0.004 0.000 1.095 57 F CA -2.601 55.386 58.000 -0.021 0.000 1.038 57 F CB 1.289 40.289 39.000 0.000 0.000 1.156 57 F HN -0.015 nan 8.300 nan 0.000 0.483 58 P HA 0.188 nan 4.420 nan 0.000 0.267 58 P C -0.827 176.395 177.300 -0.129 0.000 1.200 58 P CA 0.049 62.927 63.100 -0.370 0.000 0.772 58 P CB 0.163 31.575 31.700 -0.480 0.000 0.855 59 E N 2.547 122.725 120.200 -0.038 0.000 2.452 59 E HA 0.210 4.560 4.350 0.000 0.000 0.261 59 E C -0.119 176.513 176.600 0.053 0.000 0.987 59 E CA 0.357 56.777 56.400 0.035 0.000 0.926 59 E CB -0.014 29.695 29.700 0.015 0.000 0.934 59 E HN 0.503 nan 8.360 nan 0.000 0.452 60 M N 1.767 121.434 119.600 0.112 0.000 2.378 60 M HA 0.307 4.787 4.480 0.000 0.000 0.289 60 M C -0.995 175.363 176.300 0.096 0.000 1.136 60 M CA -1.101 54.272 55.300 0.122 0.000 0.917 60 M CB 1.958 34.697 32.600 0.232 0.000 1.669 60 M HN 0.730 nan 8.290 nan 0.000 0.461 61 L N 2.108 123.375 121.223 0.074 0.000 3.901 61 L HA -0.160 4.180 4.340 0.000 0.000 0.510 61 L C 0.767 177.669 176.870 0.055 0.000 1.036 61 L CA 1.249 56.124 54.840 0.059 0.000 0.745 61 L CB -2.677 39.419 42.059 0.061 0.000 1.070 61 L HN 1.085 nan 8.230 nan 0.000 0.723 62 G N -0.276 108.552 108.800 0.046 0.000 2.228 62 G HA2 0.058 4.018 3.960 0.000 0.000 0.270 62 G HA3 0.058 4.018 3.960 0.000 0.000 0.270 62 G C 1.751 176.676 174.900 0.043 0.000 0.976 62 G CA 0.842 45.965 45.100 0.040 0.000 0.636 62 G HN 2.654 nan 8.290 nan 0.000 0.542 63 G N -2.237 106.596 108.800 0.055 0.000 2.141 63 G HA2 0.178 4.139 3.960 0.000 0.000 0.231 63 G HA3 0.178 4.139 3.960 0.000 0.000 0.231 63 G C 1.020 175.952 174.900 0.052 0.000 0.984 63 G CA 1.491 46.625 45.100 0.057 0.000 0.660 63 G HN 2.011 nan 8.290 nan 0.000 0.525 64 R N -0.260 120.271 120.500 0.052 0.000 2.357 64 R HA 0.555 4.895 4.340 0.000 0.000 0.202 64 R C 2.102 178.428 176.300 0.042 0.000 1.047 64 R CA 2.537 58.665 56.100 0.047 0.000 1.034 64 R CB -0.597 29.732 30.300 0.048 0.000 0.875 64 R HN 1.852 nan 8.270 nan 0.000 0.473 65 V N -2.399 117.543 119.914 0.046 0.000 3.111 65 V HA 0.202 4.323 4.120 0.000 0.000 0.343 65 V C 1.497 177.597 176.094 0.011 0.000 1.417 65 V CA 0.194 62.507 62.300 0.022 0.000 1.142 65 V CB 0.425 32.252 31.823 0.007 0.000 1.114 65 V HN 0.496 nan 8.190 nan 0.000 0.520 66 K N 1.412 121.834 120.400 0.038 0.000 2.211 66 K HA -0.090 4.230 4.320 0.000 0.000 0.203 66 K C 1.522 178.123 176.600 0.000 0.000 1.050 66 K CA 1.993 58.303 56.287 0.038 0.000 0.945 66 K CB -0.564 31.965 32.500 0.048 0.000 0.732 66 K HN 0.633 nan 8.250 nan 0.000 0.451 67 T N -1.309 113.247 114.554 0.004 0.000 3.060 67 T HA 0.170 4.520 4.350 0.000 0.000 0.249 67 T C 0.723 175.452 174.700 0.048 0.000 1.079 67 T CA -0.383 61.708 62.100 -0.015 0.000 1.013 67 T CB 0.137 68.995 68.868 -0.016 0.000 0.975 67 T HN -0.024 nan 8.240 nan 0.000 0.518 68 L N 3.257 124.520 121.223 0.067 0.000 2.727 68 L HA 0.399 4.739 4.340 0.000 0.000 0.237 68 L C -0.006 176.880 176.870 0.027 0.000 1.370 68 L CA -0.168 54.729 54.840 0.095 0.000 1.248 68 L CB -1.653 40.412 42.059 0.011 0.000 1.556 68 L HN 0.458 nan 8.230 nan 0.000 0.420 69 H N -0.064 118.970 119.070 -0.059 0.000 2.717 69 H HA 0.322 4.878 4.556 0.000 0.000 0.366 69 H C -2.103 173.153 175.328 -0.120 0.000 1.132 69 H CA -1.724 54.236 56.048 -0.146 0.000 1.180 69 H CB 2.764 32.400 29.762 -0.209 0.000 1.678 69 H HN -0.062 nan 8.280 nan 0.000 0.537 70 P HA -0.136 nan 4.420 nan 0.000 0.217 70 P C 1.128 178.212 177.300 -0.360 0.000 1.148 70 P CA 2.166 65.150 63.100 -0.192 0.000 0.828 70 P CB 0.063 31.666 31.700 -0.161 0.000 0.783 71 A N -0.973 121.628 122.820 -0.366 0.000 1.978 71 A HA -0.169 4.151 4.320 0.000 0.000 0.220 71 A C 2.240 179.513 177.584 -0.517 0.000 1.170 71 A CA 1.852 53.312 52.037 -0.960 0.000 0.636 71 A CB -1.526 17.139 19.000 -0.559 0.000 0.810 71 A HN 0.069 nan 8.150 nan 0.000 0.448 72 V N -0.930 118.790 119.914 -0.324 0.000 2.283 72 V HA -0.122 3.998 4.120 0.000 0.000 0.239 72 V C 2.300 178.156 176.094 -0.396 0.000 1.035 72 V CA 1.633 63.705 62.300 -0.380 0.000 1.018 72 V CB -0.997 30.521 31.823 -0.509 0.000 0.658 72 V HN 0.653 nan 8.190 nan 0.000 0.459 73 H N 0.286 119.294 119.070 -0.103 0.000 2.491 73 H HA 0.077 4.633 4.556 0.000 0.000 0.290 73 H C 2.266 177.559 175.328 -0.058 0.000 1.050 73 H CA 1.398 57.403 56.048 -0.072 0.000 1.309 73 H CB -0.210 29.515 29.762 -0.061 0.000 1.392 73 H HN 0.456 nan 8.280 nan 0.000 0.554 74 A N 0.839 123.652 122.820 -0.012 0.000 1.929 74 A HA -0.014 4.306 4.320 0.000 0.000 0.216 74 A C 2.819 180.412 177.584 0.015 0.000 1.176 74 A CA 1.206 53.262 52.037 0.032 0.000 0.628 74 A CB -0.927 18.123 19.000 0.083 0.000 0.816 74 A HN 0.429 nan 8.150 nan 0.000 0.444 75 G N 0.168 108.930 108.800 -0.063 0.000 2.422 75 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 75 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 75 G C 1.487 176.370 174.900 -0.029 0.000 1.146 75 G CA 1.247 46.320 45.100 -0.044 0.000 0.769 75 G HN 0.492 nan 8.290 nan 0.000 0.547 76 I N -0.203 120.344 120.570 -0.039 0.000 2.296 76 I HA 0.058 4.228 4.170 0.000 0.000 0.242 76 I C 2.408 178.536 176.117 0.019 0.000 1.087 76 I CA 0.575 61.867 61.300 -0.014 0.000 1.393 76 I CB -0.174 37.822 38.000 -0.006 0.000 1.093 76 I HN 0.053 nan 8.210 nan 0.000 0.421 77 L N 1.004 122.252 121.223 0.042 0.000 2.492 77 L HA 0.148 4.488 4.340 0.000 0.000 0.223 77 L C 1.277 178.168 176.870 0.035 0.000 1.132 77 L CA -0.379 54.488 54.840 0.045 0.000 0.850 77 L CB -0.312 41.782 42.059 0.060 0.000 0.966 77 L HN 0.120 nan 8.230 nan 0.000 0.454 78 A N 1.039 123.881 122.820 0.037 0.000 2.492 78 A HA 0.277 4.598 4.320 0.000 0.000 0.254 78 A C 0.220 177.818 177.584 0.023 0.000 1.091 78 A CA -0.032 52.028 52.037 0.038 0.000 0.768 78 A CB 0.008 19.039 19.000 0.052 0.000 1.028 78 A HN 0.275 nan 8.150 nan 0.000 0.498 79 R N 1.602 122.113 120.500 0.018 0.000 2.500 79 R HA 0.166 4.506 4.340 0.000 0.000 0.277 79 R C -0.053 176.252 176.300 0.008 0.000 1.026 79 R CA -0.639 55.465 56.100 0.007 0.000 1.058 79 R CB 0.544 30.845 30.300 0.001 0.000 1.078 79 R HN 0.767 nan 8.270 nan 0.000 0.509 80 N N 3.187 121.889 118.700 0.003 0.000 2.971 80 N HA 0.087 4.827 4.740 0.000 0.000 0.294 80 N C -0.983 174.529 175.510 0.003 0.000 1.210 80 N CA -0.015 53.037 53.050 0.004 0.000 1.157 80 N CB -0.367 38.121 38.487 0.002 0.000 1.450 80 N HN 0.441 nan 8.380 nan 0.000 0.527 81 I N -2.266 118.307 120.570 0.006 0.000 2.894 81 I HA 0.537 4.707 4.170 0.000 0.000 0.302 81 I C -2.210 173.911 176.117 0.006 0.000 1.188 81 I CA -2.458 58.845 61.300 0.005 0.000 1.014 81 I CB 2.209 40.211 38.000 0.004 0.000 1.242 81 I HN -0.116 nan 8.210 nan 0.000 0.430 82 P HA -0.217 nan 4.420 nan 0.000 0.214 82 P C 1.711 179.014 177.300 0.005 0.000 1.172 82 P CA 2.947 66.049 63.100 0.004 0.000 0.925 82 P CB 0.028 31.730 31.700 0.002 0.000 0.793 83 E N -0.188 120.015 120.200 0.005 0.000 2.070 83 E HA -0.290 4.060 4.350 0.000 0.000 0.197 83 E C 1.766 178.372 176.600 0.011 0.000 1.004 83 E CA 2.168 58.572 56.400 0.006 0.000 0.805 83 E CB -1.882 27.822 29.700 0.006 0.000 0.744 83 E HN 0.328 nan 8.360 nan 0.000 0.451 84 D N 0.529 120.937 120.400 0.015 0.000 2.084 84 D HA -0.115 4.525 4.640 0.000 0.000 0.196 84 D C 1.892 178.206 176.300 0.025 0.000 0.985 84 D CA 1.216 55.230 54.000 0.023 0.000 0.826 84 D CB -0.245 40.569 40.800 0.025 0.000 0.978 84 D HN 0.345 nan 8.370 nan 0.000 0.456 85 N N 0.450 119.161 118.700 0.018 0.000 2.192 85 N HA -0.157 4.583 4.740 0.000 0.000 0.188 85 N C 1.590 177.106 175.510 0.009 0.000 1.013 85 N CA 1.100 54.159 53.050 0.016 0.000 0.863 85 N CB -0.152 38.341 38.487 0.011 0.000 0.990 85 N HN 0.151 nan 8.380 nan 0.000 0.430 86 A N 1.181 124.004 122.820 0.005 0.000 1.832 86 A HA -0.152 4.168 4.320 0.000 0.000 0.214 86 A C 2.246 179.823 177.584 -0.012 0.000 1.200 86 A CA 2.511 54.545 52.037 -0.005 0.000 0.610 86 A CB -1.343 17.655 19.000 -0.004 0.000 0.842 86 A HN 0.435 nan 8.150 nan 0.000 0.444 87 D N -0.762 119.636 120.400 -0.003 0.000 2.172 87 D HA -0.220 4.420 4.640 0.000 0.000 0.196 87 D C 1.856 178.144 176.300 -0.019 0.000 0.999 87 D CA 2.081 56.077 54.000 -0.007 0.000 0.856 87 D CB -0.485 40.327 40.800 0.021 0.000 0.934 87 D HN 0.341 nan 8.370 nan 0.000 0.453 88 M N 0.059 119.668 119.600 0.015 0.000 2.156 88 M HA 0.134 4.614 4.480 0.000 0.000 0.264 88 M C 3.022 179.298 176.300 -0.040 0.000 1.067 88 M CA 1.407 56.728 55.300 0.035 0.000 1.131 88 M CB -0.918 31.730 32.600 0.081 0.000 1.368 88 M HN 0.416 nan 8.290 nan 0.000 0.416 89 A N 0.114 122.916 122.820 -0.030 0.000 1.902 89 A HA -0.186 4.134 4.320 0.000 0.000 0.217 89 A C 2.367 179.901 177.584 -0.083 0.000 1.181 89 A CA 1.715 53.727 52.037 -0.042 0.000 0.623 89 A CB -0.777 18.208 19.000 -0.024 0.000 0.818 89 A HN 0.464 nan 8.150 nan 0.000 0.443 90 R N -0.703 119.742 120.500 -0.092 0.000 2.189 90 R HA 0.040 4.380 4.340 0.000 0.000 0.223 90 R C 1.074 177.254 176.300 -0.200 0.000 1.092 90 R CA 1.108 57.141 56.100 -0.112 0.000 0.989 90 R CB -0.181 30.071 30.300 -0.080 0.000 0.876 90 R HN 0.538 nan 8.270 nan 0.000 0.457 91 L N -0.362 120.653 121.223 -0.346 0.000 2.693 91 L HA 0.192 4.532 4.340 0.000 0.000 0.235 91 L C 0.290 176.688 176.870 -0.786 0.000 1.127 91 L CA 0.592 55.018 54.840 -0.690 0.000 0.914 91 L CB 0.304 41.654 42.059 -1.182 0.000 1.193 91 L HN 0.295 nan 8.230 nan 0.000 0.502 92 D N -0.078 120.090 120.400 -0.387 0.000 2.699 92 D HA -0.233 4.407 4.640 0.000 0.000 0.239 92 D C -0.245 176.048 176.300 -0.012 0.000 1.136 92 D CA 0.669 54.572 54.000 -0.162 0.000 0.668 92 D CB -2.382 38.359 40.800 -0.098 0.000 1.060 92 D HN 0.090 nan 8.370 nan 0.000 0.429 93 F N 0.138 120.100 119.950 0.020 0.000 2.427 93 F HA 0.627 5.155 4.527 0.000 0.000 0.346 93 F C 0.458 176.263 175.800 0.009 0.000 1.120 93 F CA -2.332 55.680 58.000 0.020 0.000 1.033 93 F CB 1.704 40.721 39.000 0.029 0.000 1.126 93 F HN 0.282 nan 8.300 nan 0.000 0.462 94 N N 2.778 121.597 118.700 0.198 0.000 2.518 94 N HA 0.348 5.089 4.740 0.000 0.000 0.283 94 N C -0.572 174.976 175.510 0.064 0.000 1.119 94 N CA -0.338 52.772 53.050 0.099 0.000 0.983 94 N CB 0.800 39.324 38.487 0.061 0.000 1.139 94 N HN 0.524 nan 8.380 nan 0.000 0.465 95 L N 2.643 123.894 121.223 0.046 0.000 2.483 95 L HA 0.151 4.491 4.340 0.000 0.000 0.276 95 L C 0.338 177.207 176.870 -0.002 0.000 1.213 95 L CA 0.183 55.037 54.840 0.023 0.000 0.843 95 L CB 0.240 42.311 42.059 0.020 0.000 1.107 95 L HN 0.440 nan 8.230 nan 0.000 0.487 96 I N 2.293 122.851 120.570 -0.019 0.000 2.354 96 I HA 0.210 4.380 4.170 0.000 0.000 0.292 96 I C 0.663 176.758 176.117 -0.036 0.000 0.989 96 I CA -0.444 60.832 61.300 -0.041 0.000 1.188 96 I CB 1.910 39.869 38.000 -0.068 0.000 1.342 96 I HN 0.581 nan 8.210 nan 0.000 0.457 97 R N 4.842 125.318 120.500 -0.040 0.000 2.087 97 R HA 0.233 4.573 4.340 0.000 0.000 0.216 97 R C -0.279 175.998 176.300 -0.037 0.000 1.114 97 R CA 1.062 57.144 56.100 -0.031 0.000 1.002 97 R CB 0.350 30.633 30.300 -0.028 0.000 0.903 97 R HN 0.468 nan 8.270 nan 0.000 0.445 98 V N 0.751 120.622 119.914 -0.071 0.000 2.656 98 V HA 0.474 4.594 4.120 0.000 0.000 0.307 98 V C -1.094 174.904 176.094 -0.160 0.000 1.051 98 V CA -1.031 61.221 62.300 -0.080 0.000 0.893 98 V CB 2.153 33.935 31.823 -0.068 0.000 0.999 98 V HN -0.153 nan 8.190 nan 0.000 0.426 99 V N 3.447 123.280 119.914 -0.136 0.000 2.376 99 V HA 0.748 4.868 4.120 0.000 0.000 0.287 99 V C 0.208 176.200 176.094 -0.170 0.000 1.015 99 V CA -0.430 61.762 62.300 -0.179 0.000 0.834 99 V CB 1.674 33.429 31.823 -0.113 0.000 1.001 99 V HN 1.019 nan 8.190 nan 0.000 0.428 100 A N 4.286 126.931 122.820 -0.291 0.000 2.258 100 A HA 0.798 5.119 4.320 0.000 0.000 0.316 100 A C -0.474 177.088 177.584 -0.036 0.000 1.279 100 A CA -0.373 51.580 52.037 -0.140 0.000 0.876 100 A CB 0.968 19.846 19.000 -0.203 0.000 1.170 100 A HN 1.053 nan 8.150 nan 0.000 0.520 101 C N 3.468 122.773 119.300 0.009 0.000 3.241 101 C HA 0.828 5.288 4.460 0.000 0.000 0.348 101 C C -1.976 173.022 174.990 0.014 0.000 1.180 101 C CA -0.545 58.489 59.018 0.025 0.000 1.273 101 C CB 1.546 29.282 27.740 -0.008 0.000 1.620 101 C HN 1.250 nan 8.230 nan 0.000 0.510 102 N N 3.636 122.373 118.700 0.062 0.000 2.446 102 N HA 0.664 5.404 4.740 0.000 0.000 0.272 102 N C -1.799 173.812 175.510 0.168 0.000 1.127 102 N CA -0.726 52.398 53.050 0.125 0.000 0.896 102 N CB 0.645 39.167 38.487 0.059 0.000 1.658 102 N HN 0.422 nan 8.380 nan 0.000 0.483 103 L N 0.590 121.950 121.223 0.229 0.000 2.416 103 L HA 0.443 4.783 4.340 0.000 0.000 0.262 103 L C -0.136 176.830 176.870 0.161 0.000 1.093 103 L CA -0.763 54.095 54.840 0.031 0.000 0.801 103 L CB -0.233 41.599 42.059 -0.378 0.000 1.191 103 L HN 0.740 nan 8.230 nan 0.000 0.459 104 Y N 2.802 123.142 120.300 0.066 0.000 2.336 104 Y HA 0.361 4.911 4.550 0.000 0.000 0.335 104 Y C -1.898 174.111 175.900 0.183 0.000 1.046 104 Y CA -2.666 55.501 58.100 0.112 0.000 1.198 104 Y CB 0.518 39.042 38.460 0.106 0.000 1.182 104 Y HN 0.465 nan 8.280 nan 0.000 0.502 105 P HA -0.133 nan 4.420 nan 0.000 0.260 105 P C 0.244 177.501 177.300 -0.070 0.000 1.172 105 P CA 0.562 63.583 63.100 -0.132 0.000 0.760 105 P CB 0.195 31.748 31.700 -0.245 0.000 0.773 106 F N 4.653 124.560 119.950 -0.071 0.000 2.186 106 F HA -0.174 4.353 4.527 0.000 0.000 0.299 106 F C 1.892 177.589 175.800 -0.171 0.000 1.090 106 F CA 1.278 59.198 58.000 -0.133 0.000 1.307 106 F CB -0.515 38.299 39.000 -0.311 0.000 1.019 106 F HN 0.033 nan 8.300 nan 0.000 0.489 107 V N 0.542 120.381 119.914 -0.125 0.000 2.380 107 V HA -0.356 3.764 4.120 0.000 0.000 0.251 107 V C 2.380 178.327 176.094 -0.245 0.000 1.063 107 V CA 2.219 64.403 62.300 -0.194 0.000 1.055 107 V CB -0.753 31.016 31.823 -0.089 0.000 0.657 107 V HN 0.294 nan 8.190 nan 0.000 0.455 108 K N -0.635 119.611 120.400 -0.257 0.000 2.062 108 K HA -0.094 4.226 4.320 0.000 0.000 0.205 108 K C 2.321 178.824 176.600 -0.162 0.000 1.051 108 K CA 1.559 57.706 56.287 -0.233 0.000 0.941 108 K CB -0.407 31.863 32.500 -0.383 0.000 0.719 108 K HN 0.395 nan 8.250 nan 0.000 0.440 109 T N 1.261 115.716 114.554 -0.166 0.000 2.759 109 T HA -0.119 4.232 4.350 0.000 0.000 0.269 109 T C 1.939 176.469 174.700 -0.284 0.000 1.042 109 T CA 1.123 63.184 62.100 -0.065 0.000 1.140 109 T CB -0.094 68.767 68.868 -0.012 0.000 0.864 109 T HN -0.054 nan 8.240 nan 0.000 0.455 110 V N 1.456 121.053 119.914 -0.530 0.000 2.270 110 V HA -0.092 4.028 4.120 0.000 0.000 0.245 110 V C 2.778 178.738 176.094 -0.224 0.000 1.043 110 V CA 1.621 63.633 62.300 -0.480 0.000 1.014 110 V CB -1.089 30.378 31.823 -0.594 0.000 0.645 110 V HN 0.505 nan 8.190 nan 0.000 0.447 111 A N -0.542 122.170 122.820 -0.180 0.000 2.234 111 A HA -0.106 4.214 4.320 0.000 0.000 0.216 111 A C 1.591 179.138 177.584 -0.062 0.000 1.167 111 A CA 1.048 53.026 52.037 -0.098 0.000 0.698 111 A CB -0.487 18.462 19.000 -0.085 0.000 0.779 111 A HN 0.423 nan 8.150 nan 0.000 0.475 112 S N 0.875 116.537 115.700 -0.062 0.000 2.516 112 S HA 0.326 4.797 4.470 0.000 0.000 0.282 112 S C -2.586 171.999 174.600 -0.025 0.000 1.286 112 S CA -1.298 56.889 58.200 -0.022 0.000 1.066 112 S CB 0.162 63.361 63.200 -0.002 0.000 0.884 112 S HN 0.183 nan 8.310 nan 0.000 0.491 113 P HA 0.224 nan 4.420 nan 0.000 0.267 113 P C 0.890 178.185 177.300 -0.009 0.000 1.209 113 P CA 0.831 63.925 63.100 -0.011 0.000 0.763 113 P CB 0.400 32.097 31.700 -0.005 0.000 0.816 114 G N 1.808 110.602 108.800 -0.010 0.000 2.234 114 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 114 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 114 G C 0.234 175.130 174.900 -0.007 0.000 0.987 114 G CA 0.153 45.249 45.100 -0.007 0.000 0.625 114 G HN 0.696 nan 8.290 nan 0.000 0.532 115 V N 1.093 121.000 119.914 -0.012 0.000 2.637 115 V HA 0.672 4.793 4.120 0.000 0.000 0.296 115 V C 0.893 176.983 176.094 -0.006 0.000 1.046 115 V CA 0.319 62.612 62.300 -0.011 0.000 1.066 115 V CB 0.733 32.539 31.823 -0.028 0.000 0.968 115 V HN 1.188 nan 8.190 nan 0.000 0.483 116 T N 1.669 116.228 114.554 0.008 0.000 2.824 116 T HA 0.407 4.757 4.350 0.000 0.000 0.277 116 T C 1.112 175.838 174.700 0.043 0.000 0.975 116 T CA 0.014 62.124 62.100 0.017 0.000 0.966 116 T CB 1.430 70.310 68.868 0.020 0.000 1.054 116 T HN 0.543 nan 8.240 nan 0.000 0.533 117 V N 1.403 121.344 119.914 0.044 0.000 2.343 117 V HA -0.025 4.095 4.120 0.000 0.000 0.247 117 V C 3.390 179.551 176.094 0.112 0.000 1.051 117 V CA 2.474 64.827 62.300 0.089 0.000 1.036 117 V CB -1.873 29.891 31.823 -0.099 0.000 0.654 117 V HN 1.065 nan 8.190 nan 0.000 0.451 118 E N -0.133 120.119 120.200 0.087 0.000 2.338 118 E HA -0.240 4.110 4.350 0.000 0.000 0.197 118 E C 1.917 178.576 176.600 0.098 0.000 1.007 118 E CA 1.312 57.776 56.400 0.106 0.000 0.849 118 E CB -0.459 29.292 29.700 0.085 0.000 0.774 118 E HN 0.830 nan 8.360 nan 0.000 0.506 119 E N -0.626 119.618 120.200 0.074 0.000 2.140 119 E HA 0.202 4.552 4.350 0.000 0.000 0.191 119 E C 2.479 179.120 176.600 0.070 0.000 0.973 119 E CA 0.539 56.976 56.400 0.062 0.000 0.829 119 E CB 0.093 29.814 29.700 0.035 0.000 0.781 119 E HN 0.500 nan 8.360 nan 0.000 0.466 120 A N 1.110 123.959 122.820 0.048 0.000 1.930 120 A HA -0.126 4.194 4.320 0.000 0.000 0.217 120 A C 2.449 180.158 177.584 0.208 0.000 1.175 120 A CA 1.011 53.047 52.037 -0.002 0.000 0.627 120 A CB -0.561 18.277 19.000 -0.271 0.000 0.815 120 A HN 0.092 nan 8.150 nan 0.000 0.443 121 V N 0.146 120.205 119.914 0.242 0.000 2.295 121 V HA -0.201 3.919 4.120 0.000 0.000 0.246 121 V C 3.055 179.294 176.094 0.241 0.000 1.049 121 V CA 2.535 65.026 62.300 0.318 0.000 1.024 121 V CB -1.472 30.544 31.823 0.321 0.000 0.648 121 V HN 0.763 nan 8.190 nan 0.000 0.447 122 E N -0.467 119.841 120.200 0.179 0.000 2.267 122 E HA -0.296 4.054 4.350 0.000 0.000 0.197 122 E C 1.889 178.572 176.600 0.139 0.000 0.998 122 E CA 1.572 58.055 56.400 0.138 0.000 0.830 122 E CB -0.640 29.122 29.700 0.103 0.000 0.751 122 E HN 0.807 nan 8.360 nan 0.000 0.491 123 Q N -1.060 118.842 119.800 0.171 0.000 2.360 123 Q HA 0.311 4.651 4.340 0.000 0.000 0.202 123 Q C 0.221 176.372 176.000 0.251 0.000 0.915 123 Q CA -0.416 55.497 55.803 0.183 0.000 0.943 123 Q CB 0.250 29.092 28.738 0.174 0.000 1.064 123 Q HN 0.527 nan 8.270 nan 0.000 0.511 124 I N 1.800 122.510 120.570 0.234 0.000 2.618 124 I HA -0.054 4.116 4.170 0.000 0.000 0.284 124 I C 0.513 176.746 176.117 0.194 0.000 1.146 124 I CA -0.037 61.373 61.300 0.184 0.000 1.425 124 I CB 0.476 38.496 38.000 0.033 0.000 1.383 124 I HN 0.036 nan 8.210 nan 0.000 0.562 125 D N 6.115 126.682 120.400 0.278 0.000 2.382 125 D HA 0.140 4.780 4.640 0.000 0.000 0.245 125 D C 0.432 176.779 176.300 0.078 0.000 1.120 125 D CA 0.064 54.140 54.000 0.126 0.000 0.890 125 D CB 1.421 42.212 40.800 -0.014 0.000 1.201 125 D HN 0.261 nan 8.370 nan 0.000 0.433 126 I N 1.870 122.463 120.570 0.038 0.000 3.674 126 I HA 0.058 4.228 4.170 0.000 0.000 0.248 126 I C 2.296 178.416 176.117 0.005 0.000 1.134 126 I CA 0.282 61.594 61.300 0.021 0.000 1.519 126 I CB -1.469 36.546 38.000 0.026 0.000 1.598 126 I HN 0.548 nan 8.210 nan 0.000 0.442 127 G N 1.361 110.172 108.800 0.019 0.000 2.513 127 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 127 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 127 G C 1.617 176.532 174.900 0.024 0.000 1.160 127 G CA 1.290 46.411 45.100 0.034 0.000 0.767 127 G HN 0.489 nan 8.290 nan 0.000 0.571 128 G N 0.122 108.918 108.800 -0.007 0.000 2.418 128 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 128 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 128 G C 1.798 176.659 174.900 -0.065 0.000 1.158 128 G CA 1.214 46.294 45.100 -0.034 0.000 0.771 128 G HN 0.352 nan 8.290 nan 0.000 0.545 129 V N 1.125 120.978 119.914 -0.101 0.000 2.343 129 V HA -0.198 3.922 4.120 0.000 0.000 0.247 129 V C 3.175 179.239 176.094 -0.050 0.000 1.051 129 V CA 2.385 64.622 62.300 -0.106 0.000 1.036 129 V CB -0.936 30.838 31.823 -0.082 0.000 0.654 129 V HN 0.410 nan 8.190 nan 0.000 0.451 130 T N 0.413 114.951 114.554 -0.027 0.000 2.674 130 T HA -0.140 4.210 4.350 0.000 0.000 0.265 130 T C 1.931 176.655 174.700 0.041 0.000 1.039 130 T CA 1.514 63.597 62.100 -0.028 0.000 1.150 130 T CB -0.344 68.481 68.868 -0.071 0.000 0.864 130 T HN 0.270 nan 8.240 nan 0.000 0.427 131 L N 0.407 121.696 121.223 0.109 0.000 2.043 131 L HA -0.142 4.198 4.340 0.000 0.000 0.212 131 L C 2.576 179.445 176.870 -0.002 0.000 1.075 131 L CA 1.414 56.311 54.840 0.095 0.000 0.752 131 L CB -0.682 41.391 42.059 0.023 0.000 0.891 131 L HN 0.290 nan 8.230 nan 0.000 0.432 132 L N -0.843 120.351 121.223 -0.048 0.000 2.027 132 L HA -0.197 4.143 4.340 0.000 0.000 0.206 132 L C 2.851 179.591 176.870 -0.216 0.000 1.074 132 L CA 1.284 56.054 54.840 -0.115 0.000 0.745 132 L CB -0.389 41.614 42.059 -0.094 0.000 0.898 132 L HN 0.220 nan 8.230 nan 0.000 0.433 133 R N -0.324 120.069 120.500 -0.179 0.000 2.075 133 R HA -0.086 4.254 4.340 0.000 0.000 0.232 133 R C 2.425 178.660 176.300 -0.108 0.000 1.126 133 R CA 1.170 57.135 56.100 -0.224 0.000 0.963 133 R CB -0.449 29.848 30.300 -0.004 0.000 0.858 133 R HN 0.329 nan 8.270 nan 0.000 0.435 134 A N 1.478 124.281 122.820 -0.027 0.000 1.858 134 A HA -0.145 4.176 4.320 0.000 0.000 0.216 134 A C 2.396 179.992 177.584 0.020 0.000 1.190 134 A CA 1.818 53.876 52.037 0.036 0.000 0.617 134 A CB -0.766 18.314 19.000 0.133 0.000 0.827 134 A HN 0.392 nan 8.150 nan 0.000 0.443 135 A N -0.355 122.452 122.820 -0.021 0.000 1.933 135 A HA 0.184 4.504 4.320 0.000 0.000 0.218 135 A C 2.487 180.049 177.584 -0.037 0.000 1.175 135 A CA 2.078 54.096 52.037 -0.031 0.000 0.628 135 A CB -0.952 18.014 19.000 -0.057 0.000 0.814 135 A HN 1.061 nan 8.150 nan 0.000 0.444 136 A N -0.055 122.663 122.820 -0.170 0.000 1.898 136 A HA -0.136 4.184 4.320 0.000 0.000 0.216 136 A C 2.122 179.812 177.584 0.177 0.000 1.181 136 A CA 1.927 53.820 52.037 -0.240 0.000 0.620 136 A CB -0.447 17.931 19.000 -1.038 0.000 0.819 136 A HN 0.585 nan 8.150 nan 0.000 0.442 137 K N -0.231 120.304 120.400 0.225 0.000 2.009 137 K HA -0.200 4.120 4.320 0.000 0.000 0.210 137 K C 1.027 177.779 176.600 0.253 0.000 1.049 137 K CA 1.785 58.316 56.287 0.406 0.000 0.929 137 K CB -0.248 32.421 32.500 0.282 0.000 0.714 137 K HN 0.375 nan 8.250 nan 0.000 0.440 138 N N 1.212 119.986 118.700 0.124 0.000 2.484 138 N HA -0.052 4.688 4.740 0.000 0.000 0.245 138 N C 0.593 176.102 175.510 -0.001 0.000 1.184 138 N CA -0.090 52.971 53.050 0.019 0.000 0.884 138 N CB -0.146 38.355 38.487 0.023 0.000 1.182 138 N HN 0.362 nan 8.380 nan 0.000 0.493 139 H N -2.083 117.018 119.070 0.053 0.000 2.567 139 H HA 0.084 4.640 4.556 0.000 0.000 0.276 139 H C 1.193 176.543 175.328 0.037 0.000 1.016 139 H CA 0.771 56.843 56.048 0.040 0.000 1.186 139 H CB -0.084 29.712 29.762 0.058 0.000 1.351 139 H HN 0.272 nan 8.280 nan 0.000 0.605 140 A N 1.319 123.968 122.820 -0.285 0.000 2.066 140 A HA -0.062 4.258 4.320 0.000 0.000 0.218 140 A C 2.482 180.036 177.584 -0.051 0.000 1.157 140 A CA 1.258 53.190 52.037 -0.175 0.000 0.670 140 A CB -0.303 18.589 19.000 -0.180 0.000 0.804 140 A HN 0.484 nan 8.150 nan 0.000 0.453 141 R N -2.151 118.332 120.500 -0.028 0.000 2.650 141 R HA 0.235 4.575 4.340 0.000 0.000 0.212 141 R C -0.790 175.518 176.300 0.013 0.000 0.904 141 R CA 0.282 56.381 56.100 -0.003 0.000 1.021 141 R CB 0.657 30.952 30.300 -0.008 0.000 1.519 141 R HN 0.154 nan 8.270 nan 0.000 0.639 142 V N 1.928 121.854 119.914 0.021 0.000 2.509 142 V HA 0.300 4.420 4.120 0.000 0.000 0.284 142 V C -0.125 175.993 176.094 0.040 0.000 1.047 142 V CA -0.204 62.108 62.300 0.021 0.000 0.952 142 V CB 1.621 33.450 31.823 0.011 0.000 0.988 142 V HN 0.133 nan 8.190 nan 0.000 0.469 143 T N 4.524 119.094 114.554 0.027 0.000 2.744 143 T HA 0.438 4.788 4.350 0.000 0.000 0.291 143 T C -0.490 174.220 174.700 0.017 0.000 0.957 143 T CA 0.005 62.128 62.100 0.038 0.000 1.002 143 T CB 1.210 70.111 68.868 0.055 0.000 0.919 143 T HN 0.447 nan 8.240 nan 0.000 0.468 144 V N 5.451 125.367 119.914 0.004 0.000 2.555 144 V HA 0.773 4.893 4.120 0.000 0.000 0.302 144 V C -1.089 174.981 176.094 -0.040 0.000 1.038 144 V CA -0.423 61.857 62.300 -0.035 0.000 0.887 144 V CB 1.851 33.630 31.823 -0.073 0.000 0.991 144 V HN 0.655 nan 8.190 nan 0.000 0.434 145 V N 6.221 126.107 119.914 -0.046 0.000 2.567 145 V HA 0.253 4.373 4.120 0.000 0.000 0.298 145 V C 0.424 176.464 176.094 -0.090 0.000 1.047 145 V CA -0.237 62.027 62.300 -0.061 0.000 0.880 145 V CB 1.336 33.153 31.823 -0.010 0.000 1.009 145 V HN 1.105 nan 8.190 nan 0.000 0.429 146 C N 0.915 120.100 119.300 -0.190 0.000 3.230 146 C HA 0.427 4.887 4.460 0.000 0.000 0.300 146 C C 0.430 175.208 174.990 -0.353 0.000 1.292 146 C CA -0.334 58.509 59.018 -0.293 0.000 1.707 146 C CB -0.315 27.130 27.740 -0.492 0.000 2.181 146 C HN 0.695 nan 8.230 nan 0.000 0.655 147 E N 2.192 122.192 120.200 -0.334 0.000 2.063 147 E HA 0.275 4.625 4.350 0.000 0.000 0.265 147 E C -1.936 174.310 176.600 -0.591 0.000 0.919 147 E CA -2.337 53.845 56.400 -0.362 0.000 0.756 147 E CB 1.291 30.829 29.700 -0.269 0.000 1.120 147 E HN 0.114 nan 8.360 nan 0.000 0.414 148 P HA -0.268 nan 4.420 nan 0.000 0.218 148 P C 1.289 177.981 177.300 -1.012 0.000 1.150 148 P CA 2.389 64.711 63.100 -1.296 0.000 0.841 148 P CB 0.391 31.756 31.700 -0.558 0.000 0.784 149 E N 0.018 119.914 120.200 -0.507 0.000 2.110 149 E HA -0.255 4.095 4.350 0.000 0.000 0.193 149 E C 1.703 178.143 176.600 -0.266 0.000 0.988 149 E CA 1.669 57.894 56.400 -0.293 0.000 0.804 149 E CB -1.681 27.907 29.700 -0.185 0.000 0.745 149 E HN 0.331 nan 8.360 nan 0.000 0.458 150 D N -0.711 119.493 120.400 -0.327 0.000 2.309 150 D HA -0.107 4.534 4.640 0.000 0.000 0.212 150 D C 1.548 177.775 176.300 -0.122 0.000 0.968 150 D CA 0.798 54.678 54.000 -0.199 0.000 0.882 150 D CB -0.229 40.459 40.800 -0.187 0.000 0.918 150 D HN 0.553 nan 8.370 nan 0.000 0.503 151 Y N 0.997 121.112 120.300 -0.307 0.000 2.081 151 Y HA -0.190 4.360 4.550 0.000 0.000 0.280 151 Y C 2.682 178.565 175.900 -0.028 0.000 1.163 151 Y CA 0.094 57.936 58.100 -0.430 0.000 1.135 151 Y CB -1.248 36.929 38.460 -0.471 0.000 0.970 151 Y HN -0.121 nan 8.280 nan 0.000 0.498 152 V N -0.804 119.212 119.914 0.169 0.000 2.594 152 V HA -0.206 3.915 4.120 0.000 0.000 0.253 152 V C 2.195 178.355 176.094 0.111 0.000 1.069 152 V CA 1.342 63.730 62.300 0.147 0.000 1.082 152 V CB -0.749 31.128 31.823 0.091 0.000 0.680 152 V HN 0.246 nan 8.190 nan 0.000 0.469 153 V N -1.080 118.880 119.914 0.075 0.000 2.788 153 V HA -0.067 4.053 4.120 0.000 0.000 0.251 153 V C 2.216 178.363 176.094 0.088 0.000 1.068 153 V CA 1.065 63.400 62.300 0.059 0.000 1.090 153 V CB 0.392 32.228 31.823 0.023 0.000 0.710 153 V HN 0.405 nan 8.190 nan 0.000 0.467 154 V N -0.325 119.668 119.914 0.131 0.000 2.649 154 V HA -0.127 3.993 4.120 0.000 0.000 0.248 154 V C 2.480 178.707 176.094 0.221 0.000 1.054 154 V CA 1.932 64.340 62.300 0.180 0.000 1.073 154 V CB -0.054 31.913 31.823 0.239 0.000 0.699 154 V HN 0.541 nan 8.190 nan 0.000 0.463 155 S N -0.042 115.822 115.700 0.273 0.000 2.355 155 S HA -0.182 4.289 4.470 0.000 0.000 0.222 155 S C 2.115 176.784 174.600 0.116 0.000 1.031 155 S CA 1.926 60.251 58.200 0.209 0.000 0.993 155 S CB -0.403 62.941 63.200 0.241 0.000 0.859 155 S HN 0.651 nan 8.310 nan 0.000 0.453 156 T N 2.000 116.617 114.554 0.104 0.000 2.652 156 T HA -0.134 4.217 4.350 0.000 0.000 0.267 156 T C 2.359 177.093 174.700 0.058 0.000 1.039 156 T CA 1.875 64.016 62.100 0.069 0.000 1.153 156 T CB -0.915 67.988 68.868 0.059 0.000 0.863 156 T HN 0.697 nan 8.240 nan 0.000 0.428 157 E N 1.195 121.433 120.200 0.063 0.000 2.130 157 E HA -0.175 4.175 4.350 0.000 0.000 0.196 157 E C 1.939 178.567 176.600 0.047 0.000 0.998 157 E CA 1.719 58.150 56.400 0.052 0.000 0.806 157 E CB -1.023 28.711 29.700 0.057 0.000 0.738 157 E HN 0.670 nan 8.360 nan 0.000 0.459 158 M N -0.716 118.916 119.600 0.053 0.000 2.388 158 M HA 0.021 4.501 4.480 0.000 0.000 0.265 158 M C 2.943 179.258 176.300 0.025 0.000 1.088 158 M CA 1.491 56.813 55.300 0.037 0.000 1.134 158 M CB 0.269 32.890 32.600 0.035 0.000 1.384 158 M HN 0.505 nan 8.290 nan 0.000 0.447 159 Q N 0.456 120.273 119.800 0.028 0.000 2.230 159 Q HA -0.066 4.275 4.340 0.000 0.000 0.202 159 Q C 1.906 177.917 176.000 0.018 0.000 0.963 159 Q CA 1.678 57.493 55.803 0.020 0.000 0.866 159 Q CB -0.974 27.778 28.738 0.023 0.000 0.931 159 Q HN 0.706 nan 8.270 nan 0.000 0.452 160 S N -0.137 115.576 115.700 0.022 0.000 2.593 160 S HA 0.225 4.695 4.470 0.000 0.000 0.217 160 S C 0.870 175.480 174.600 0.017 0.000 0.966 160 S CA 0.231 58.442 58.200 0.019 0.000 0.914 160 S CB -0.235 62.978 63.200 0.022 0.000 0.776 160 S HN 0.759 nan 8.310 nan 0.000 0.523 161 S N -0.594 115.116 115.700 0.016 0.000 2.648 161 S HA 0.768 5.238 4.470 0.000 0.000 0.305 161 S C 0.622 175.229 174.600 0.011 0.000 1.094 161 S CA -0.172 58.037 58.200 0.014 0.000 0.983 161 S CB 1.345 64.555 63.200 0.017 0.000 1.101 161 S HN 0.297 nan 8.310 nan 0.000 0.514 162 E N 0.488 120.694 120.200 0.009 0.000 2.435 162 E HA 0.103 4.454 4.350 0.000 0.000 0.195 162 E C 1.567 178.171 176.600 0.007 0.000 1.029 162 E CA 1.084 57.488 56.400 0.007 0.000 0.865 162 E CB -0.844 28.860 29.700 0.006 0.000 0.833 162 E HN 0.680 nan 8.360 nan 0.000 0.510 163 S N 0.336 116.041 115.700 0.009 0.000 2.446 163 S HA 0.088 4.558 4.470 0.000 0.000 0.225 163 S C 0.965 175.570 174.600 0.008 0.000 1.016 163 S CA 0.418 58.623 58.200 0.009 0.000 0.943 163 S CB 0.108 63.315 63.200 0.012 0.000 0.786 163 S HN 0.593 nan 8.310 nan 0.000 0.508 164 K N 0.898 121.303 120.400 0.009 0.000 3.069 164 K HA -0.172 4.148 4.320 0.000 0.000 0.267 164 K C -0.902 175.704 176.600 0.009 0.000 1.082 164 K CA 0.712 57.003 56.287 0.006 0.000 0.782 164 K CB -1.115 31.385 32.500 -0.001 0.000 1.230 164 K HN 0.349 nan 8.250 nan 0.000 0.488 165 D N -0.533 119.877 120.400 0.016 0.000 2.566 165 D HA 0.332 4.972 4.640 0.000 0.000 0.254 165 D C -0.339 175.981 176.300 0.032 0.000 1.090 165 D CA -0.145 53.868 54.000 0.022 0.000 1.034 165 D CB 1.433 42.244 40.800 0.018 0.000 1.434 165 D HN 0.090 nan 8.370 nan 0.000 0.509 166 T N -1.493 113.085 114.554 0.040 0.000 2.918 166 T HA 0.551 4.901 4.350 0.000 0.000 0.283 166 T C 0.542 175.267 174.700 0.041 0.000 1.001 166 T CA -0.747 61.381 62.100 0.047 0.000 1.041 166 T CB 0.895 69.797 68.868 0.058 0.000 1.028 166 T HN 0.312 nan 8.240 nan 0.000 0.511 167 S N 1.321 117.046 115.700 0.041 0.000 2.593 167 S HA 0.176 4.646 4.470 0.000 0.000 0.269 167 S C 1.152 175.779 174.600 0.046 0.000 1.334 167 S CA -0.883 57.340 58.200 0.038 0.000 1.015 167 S CB 0.506 63.726 63.200 0.034 0.000 0.912 167 S HN 0.726 nan 8.310 nan 0.000 0.541 168 L N 0.584 121.836 121.223 0.047 0.000 2.131 168 L HA 0.036 4.376 4.340 0.000 0.000 0.210 168 L C 2.371 179.285 176.870 0.073 0.000 1.092 168 L CA 1.785 56.663 54.840 0.063 0.000 0.759 168 L CB -0.890 41.201 42.059 0.054 0.000 0.903 168 L HN 0.826 nan 8.230 nan 0.000 0.435 169 E N -0.915 119.317 120.200 0.053 0.000 2.274 169 E HA -0.110 4.240 4.350 0.000 0.000 0.194 169 E C 1.958 178.582 176.600 0.040 0.000 0.996 169 E CA 1.178 57.606 56.400 0.047 0.000 0.840 169 E CB 0.057 29.777 29.700 0.034 0.000 0.772 169 E HN 0.521 nan 8.360 nan 0.000 0.491 170 T N 0.299 114.877 114.554 0.041 0.000 2.851 170 T HA -0.012 4.338 4.350 0.000 0.000 0.262 170 T C 1.821 176.543 174.700 0.037 0.000 1.043 170 T CA 0.509 62.630 62.100 0.034 0.000 1.140 170 T CB 0.043 68.933 68.868 0.038 0.000 0.872 170 T HN 0.127 nan 8.240 nan 0.000 0.446 171 R N 0.767 121.304 120.500 0.061 0.000 2.193 171 R HA 0.056 4.396 4.340 0.000 0.000 0.229 171 R C 2.570 178.905 176.300 0.058 0.000 1.110 171 R CA 0.852 57.000 56.100 0.080 0.000 0.988 171 R CB -0.093 30.282 30.300 0.125 0.000 0.871 171 R HN 0.352 nan 8.270 nan 0.000 0.458 172 R N 0.119 120.648 120.500 0.049 0.000 2.062 172 R HA -0.061 4.280 4.340 0.000 0.000 0.229 172 R C 2.300 178.559 176.300 -0.069 0.000 1.128 172 R CA 0.902 56.975 56.100 -0.045 0.000 0.960 172 R CB -0.051 30.262 30.300 0.022 0.000 0.855 172 R HN 0.119 nan 8.270 nan 0.000 0.432 173 Q N 0.742 120.529 119.800 -0.022 0.000 2.124 173 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 173 Q C 2.213 178.194 176.000 -0.031 0.000 0.977 173 Q CA 1.334 57.125 55.803 -0.021 0.000 0.850 173 Q CB -0.170 28.563 28.738 -0.009 0.000 0.901 173 Q HN 0.388 nan 8.270 nan 0.000 0.429 174 L N -0.174 121.030 121.223 -0.032 0.000 2.156 174 L HA -0.070 4.270 4.340 0.000 0.000 0.208 174 L C 2.318 179.150 176.870 -0.064 0.000 1.095 174 L CA 0.862 55.676 54.840 -0.044 0.000 0.770 174 L CB -0.488 41.556 42.059 -0.025 0.000 0.914 174 L HN 0.088 nan 8.230 nan 0.000 0.439 175 A N -0.114 122.658 122.820 -0.080 0.000 1.970 175 A HA -0.141 4.179 4.320 0.000 0.000 0.216 175 A C 2.160 179.763 177.584 0.031 0.000 1.170 175 A CA 1.045 53.025 52.037 -0.096 0.000 0.645 175 A CB -0.434 18.411 19.000 -0.258 0.000 0.816 175 A HN 0.301 nan 8.150 nan 0.000 0.447 176 L N 0.004 121.237 121.223 0.016 0.000 2.056 176 L HA -0.085 4.255 4.340 0.000 0.000 0.207 176 L C 2.103 179.018 176.870 0.076 0.000 1.078 176 L CA 2.078 56.963 54.840 0.075 0.000 0.749 176 L CB -0.540 41.531 42.059 0.021 0.000 0.901 176 L HN 0.300 nan 8.230 nan 0.000 0.433 177 K N -0.369 120.039 120.400 0.014 0.000 2.057 177 K HA -0.095 4.225 4.320 0.000 0.000 0.207 177 K C 2.093 178.693 176.600 0.001 0.000 1.049 177 K CA 1.337 57.622 56.287 -0.003 0.000 0.931 177 K CB -0.427 32.039 32.500 -0.056 0.000 0.714 177 K HN 0.472 nan 8.250 nan 0.000 0.440 178 A N 0.999 123.785 122.820 -0.057 0.000 1.908 178 A HA -0.157 4.163 4.320 0.000 0.000 0.218 178 A C 1.902 179.446 177.584 -0.067 0.000 1.181 178 A CA 1.385 53.352 52.037 -0.116 0.000 0.627 178 A CB -0.675 18.175 19.000 -0.251 0.000 0.818 178 A HN 0.192 nan 8.150 nan 0.000 0.445 179 F N 0.607 120.569 119.950 0.020 0.000 2.407 179 F HA -0.050 4.477 4.527 0.000 0.000 0.299 179 F C 2.574 178.398 175.800 0.040 0.000 1.097 179 F CA 1.606 59.621 58.000 0.024 0.000 1.422 179 F CB -0.624 38.377 39.000 0.001 0.000 1.067 179 F HN 0.159 nan 8.300 nan 0.000 0.539 180 T N -2.354 112.330 114.554 0.216 0.000 2.896 180 T HA -0.169 4.182 4.350 0.000 0.000 0.263 180 T C 1.708 176.509 174.700 0.168 0.000 1.050 180 T CA 1.384 63.578 62.100 0.157 0.000 1.140 180 T CB -0.395 68.544 68.868 0.118 0.000 0.877 180 T HN 0.231 nan 8.240 nan 0.000 0.457 181 H N 1.757 120.855 119.070 0.046 0.000 2.290 181 H HA -0.096 4.460 4.556 0.000 0.000 0.298 181 H C 2.475 177.840 175.328 0.062 0.000 1.087 181 H CA 2.270 58.337 56.048 0.031 0.000 1.291 181 H CB -0.506 29.244 29.762 -0.021 0.000 1.369 181 H HN 0.424 nan 8.280 nan 0.000 0.492 182 T N -2.354 112.262 114.554 0.104 0.000 2.962 182 T HA 0.021 4.371 4.350 0.000 0.000 0.270 182 T C 2.177 176.944 174.700 0.111 0.000 1.088 182 T CA 0.912 63.050 62.100 0.065 0.000 1.127 182 T CB -0.552 68.357 68.868 0.069 0.000 0.883 182 T HN 0.395 nan 8.240 nan 0.000 0.493 183 A N 1.795 124.684 122.820 0.116 0.000 1.854 183 A HA -0.041 4.279 4.320 0.000 0.000 0.214 183 A C 2.475 180.095 177.584 0.061 0.000 1.192 183 A CA 1.324 53.413 52.037 0.087 0.000 0.611 183 A CB -0.800 18.250 19.000 0.084 0.000 0.832 183 A HN 0.575 nan 8.150 nan 0.000 0.442 184 Q N -2.078 117.761 119.800 0.065 0.000 2.170 184 Q HA -0.207 4.133 4.340 0.000 0.000 0.203 184 Q C 1.927 177.949 176.000 0.037 0.000 0.976 184 Q CA 1.802 57.634 55.803 0.047 0.000 0.858 184 Q CB -0.309 28.463 28.738 0.056 0.000 0.907 184 Q HN 0.830 nan 8.270 nan 0.000 0.433 185 Y N 1.425 121.665 120.300 -0.100 0.000 2.220 185 Y HA -0.186 4.365 4.550 0.000 0.000 0.291 185 Y C 1.693 177.516 175.900 -0.128 0.000 1.129 185 Y CA 1.450 59.473 58.100 -0.129 0.000 1.161 185 Y CB 0.146 38.494 38.460 -0.186 0.000 0.997 185 Y HN 0.049 nan 8.280 nan 0.000 0.522 186 D N -0.117 120.273 120.400 -0.017 0.000 2.224 186 D HA -0.134 4.506 4.640 0.000 0.000 0.205 186 D C 1.863 178.084 176.300 -0.132 0.000 0.965 186 D CA 1.062 54.993 54.000 -0.115 0.000 0.852 186 D CB -0.029 40.754 40.800 -0.028 0.000 0.947 186 D HN 0.543 nan 8.370 nan 0.000 0.494 187 E N 0.387 120.543 120.200 -0.073 0.000 2.072 187 E HA -0.065 4.285 4.350 0.000 0.000 0.190 187 E C 1.995 178.558 176.600 -0.061 0.000 0.982 187 E CA 0.776 57.145 56.400 -0.051 0.000 0.803 187 E CB 0.122 29.817 29.700 -0.010 0.000 0.755 187 E HN 0.138 nan 8.360 nan 0.000 0.453 188 A N 0.517 123.293 122.820 -0.074 0.000 1.969 188 A HA -0.120 4.200 4.320 0.000 0.000 0.218 188 A C 2.069 179.661 177.584 0.015 0.000 1.169 188 A CA 0.902 52.933 52.037 -0.011 0.000 0.635 188 A CB -0.418 18.586 19.000 0.008 0.000 0.810 188 A HN 0.266 nan 8.150 nan 0.000 0.445 189 I N 0.377 120.801 120.570 -0.243 0.000 2.353 189 I HA -0.191 3.979 4.170 0.000 0.000 0.248 189 I C 2.783 178.922 176.117 0.036 0.000 1.119 189 I CA 1.465 62.583 61.300 -0.304 0.000 1.417 189 I CB -0.130 37.470 38.000 -0.667 0.000 1.078 189 I HN 0.493 nan 8.210 nan 0.000 0.421 190 S N -0.418 115.250 115.700 -0.054 0.000 2.428 190 S HA -0.194 4.276 4.470 0.000 0.000 0.230 190 S C 1.599 176.220 174.600 0.036 0.000 1.014 190 S CA 1.253 59.446 58.200 -0.011 0.000 0.957 190 S CB -0.341 62.814 63.200 -0.075 0.000 0.784 190 S HN 0.442 nan 8.310 nan 0.000 0.499 191 D N 0.032 120.432 120.400 0.000 0.000 2.224 191 D HA -0.107 4.534 4.640 0.000 0.000 0.205 191 D C 1.606 177.938 176.300 0.053 0.000 0.965 191 D CA 0.699 54.654 54.000 -0.076 0.000 0.852 191 D CB -0.288 40.446 40.800 -0.110 0.000 0.947 191 D HN 0.540 nan 8.370 nan 0.000 0.494 192 Y N -0.442 119.905 120.300 0.079 0.000 2.206 192 Y HA -0.025 4.525 4.550 0.000 0.000 0.292 192 Y C 1.580 177.510 175.900 0.050 0.000 1.123 192 Y CA 1.243 59.402 58.100 0.099 0.000 1.142 192 Y CB -0.510 38.139 38.460 0.316 0.000 1.006 192 Y HN -0.090 nan 8.280 nan 0.000 0.518 193 F N 0.515 120.474 119.950 0.016 0.000 2.250 193 F HA -0.146 4.381 4.527 0.000 0.000 0.301 193 F C 2.610 178.371 175.800 -0.066 0.000 1.077 193 F CA 1.696 59.685 58.000 -0.020 0.000 1.348 193 F CB -0.395 38.709 39.000 0.173 0.000 1.040 193 F HN -0.019 nan 8.300 nan 0.000 0.509 194 R N 0.241 120.787 120.500 0.077 0.000 2.062 194 R HA -0.080 4.260 4.340 0.000 0.000 0.229 194 R C 2.056 178.306 176.300 -0.084 0.000 1.128 194 R CA 1.215 57.319 56.100 0.007 0.000 0.960 194 R CB -0.077 30.196 30.300 -0.045 0.000 0.855 194 R HN 0.117 nan 8.270 nan 0.000 0.432 195 K N -0.685 119.617 120.400 -0.163 0.000 2.288 195 K HA -0.116 4.204 4.320 0.000 0.000 0.201 195 K C 1.822 178.238 176.600 -0.306 0.000 1.048 195 K CA 0.870 57.040 56.287 -0.195 0.000 0.956 195 K CB 0.195 32.592 32.500 -0.172 0.000 0.746 195 K HN 0.015 nan 8.250 nan 0.000 0.461 196 Q N -1.345 118.145 119.800 -0.517 0.000 2.396 196 Q HA 0.068 4.408 4.340 0.000 0.000 0.220 196 Q C 0.300 175.972 176.000 -0.548 0.000 0.900 196 Q CA 0.876 56.256 55.803 -0.706 0.000 0.925 196 Q CB 0.613 28.573 28.738 -1.297 0.000 1.065 196 Q HN 0.270 nan 8.270 nan 0.000 0.535 197 Y N -2.310 117.867 120.300 -0.206 0.000 2.527 197 Y HA 0.457 5.007 4.550 0.000 0.000 0.247 197 Y C 0.863 176.727 175.900 -0.060 0.000 1.138 197 Y CA -0.351 57.678 58.100 -0.120 0.000 1.228 197 Y CB 0.982 39.387 38.460 -0.092 0.000 1.252 197 Y HN -0.106 nan 8.280 nan 0.000 0.531 198 S N 0.028 115.768 115.700 0.066 0.000 3.021 198 S HA 0.143 4.613 4.470 0.000 0.000 0.252 198 S C 0.016 174.618 174.600 0.003 0.000 0.996 198 S CA -0.523 57.703 58.200 0.044 0.000 1.084 198 S CB -0.096 63.140 63.200 0.060 0.000 1.021 198 S HN 0.172 nan 8.310 nan 0.000 0.566 199 K N 0.917 121.303 120.400 -0.022 0.000 2.447 199 K HA 0.304 4.624 4.320 0.000 0.000 0.281 199 K C 1.232 177.819 176.600 -0.022 0.000 1.031 199 K CA 1.376 57.643 56.287 -0.033 0.000 1.019 199 K CB -0.107 32.363 32.500 -0.050 0.000 0.918 199 K HN 0.354 nan 8.250 nan 0.000 0.476 200 G N 2.124 110.911 108.800 -0.022 0.000 2.253 200 G HA2 -0.281 3.679 3.960 0.000 0.000 0.251 200 G HA3 -0.281 3.679 3.960 0.000 0.000 0.251 200 G C 0.535 175.420 174.900 -0.025 0.000 0.998 200 G CA 0.326 45.410 45.100 -0.027 0.000 0.621 200 G HN 0.469 nan 8.290 nan 0.000 0.524 201 V N 0.946 120.852 119.914 -0.013 0.000 2.635 201 V HA 0.193 4.313 4.120 0.000 0.000 0.233 201 V C 2.525 178.615 176.094 -0.006 0.000 1.097 201 V CA 2.476 64.769 62.300 -0.011 0.000 1.134 201 V CB 0.094 31.919 31.823 0.002 0.000 0.841 201 V HN 0.908 nan 8.190 nan 0.000 0.496 202 S N -1.476 114.232 115.700 0.013 0.000 2.524 202 S HA 0.211 4.681 4.470 0.000 0.000 0.215 202 S C 0.604 175.239 174.600 0.057 0.000 0.986 202 S CA -0.089 58.130 58.200 0.032 0.000 0.911 202 S CB 0.389 63.617 63.200 0.047 0.000 0.805 202 S HN 0.484 nan 8.310 nan 0.000 0.501 203 Q N 0.748 120.570 119.800 0.036 0.000 2.456 203 Q HA 0.603 4.943 4.340 0.000 0.000 0.283 203 Q C -2.007 174.003 176.000 0.017 0.000 1.084 203 Q CA -0.672 55.163 55.803 0.053 0.000 0.801 203 Q CB 2.285 31.038 28.738 0.024 0.000 1.434 203 Q HN 0.472 nan 8.270 nan 0.000 0.419 204 M N 3.591 123.204 119.600 0.023 0.000 2.255 204 M HA 0.431 4.911 4.480 0.000 0.000 0.275 204 M C -2.784 173.517 176.300 0.000 0.000 1.050 204 M CA -1.475 53.821 55.300 -0.007 0.000 0.978 204 M CB 2.441 35.021 32.600 -0.033 0.000 1.761 204 M HN 0.241 nan 8.290 nan 0.000 0.479 205 P HA 0.322 nan 4.420 nan 0.000 0.275 205 P C -1.234 176.061 177.300 -0.008 0.000 1.228 205 P CA -0.170 62.932 63.100 0.003 0.000 0.786 205 P CB 0.656 32.353 31.700 -0.004 0.000 0.927 206 L N 3.045 124.272 121.223 0.007 0.000 2.334 206 L HA 0.420 4.760 4.340 0.000 0.000 0.272 206 L C 1.884 178.733 176.870 -0.035 0.000 1.020 206 L CA -0.829 54.000 54.840 -0.019 0.000 0.812 206 L CB 1.382 43.454 42.059 0.022 0.000 1.264 206 L HN 0.377 nan 8.230 nan 0.000 0.439 207 R N 1.249 121.670 120.500 -0.132 0.000 2.117 207 R HA -0.122 4.218 4.340 0.000 0.000 0.243 207 R C -0.668 175.596 176.300 -0.060 0.000 1.143 207 R CA 1.675 57.672 56.100 -0.172 0.000 0.968 207 R CB -0.203 29.871 30.300 -0.377 0.000 0.863 207 R HN 0.636 nan 8.270 nan 0.000 0.444 208 Y N -5.033 115.303 120.300 0.059 0.000 2.972 208 Y HA 0.407 4.957 4.550 0.000 0.000 0.387 208 Y C 0.034 175.971 175.900 0.061 0.000 1.212 208 Y CA -1.017 57.107 58.100 0.041 0.000 1.147 208 Y CB -0.082 38.386 38.460 0.013 0.000 1.561 208 Y HN -0.075 nan 8.280 nan 0.000 0.454 209 G N 0.447 109.434 108.800 0.310 0.000 2.803 209 G HA2 0.249 4.209 3.960 0.000 0.000 0.177 209 G HA3 0.249 4.209 3.960 0.000 0.000 0.177 209 G C 0.579 175.452 174.900 -0.046 0.000 1.629 209 G CA 0.129 45.238 45.100 0.015 0.000 1.077 209 G HN 0.836 nan 8.290 nan 0.000 0.556 210 M N -0.060 119.257 119.600 -0.471 0.000 2.213 210 M HA 0.063 4.543 4.480 0.000 0.000 0.263 210 M C 0.227 176.511 176.300 -0.028 0.000 1.062 210 M CA 1.096 56.225 55.300 -0.285 0.000 1.105 210 M CB -0.215 32.172 32.600 -0.356 0.000 1.385 210 M HN 0.354 nan 8.290 nan 0.000 0.417 211 N N -2.066 116.564 118.700 -0.116 0.000 2.416 211 N HA 0.265 5.005 4.740 0.000 0.000 0.276 211 N C -2.463 172.760 175.510 -0.478 0.000 1.261 211 N CA -1.213 51.729 53.050 -0.180 0.000 0.790 211 N CB 1.142 39.578 38.487 -0.085 0.000 1.554 211 N HN -0.292 nan 8.380 nan 0.000 0.481 212 P HA -0.191 nan 4.420 nan 0.000 0.217 212 P C 1.013 178.123 177.300 -0.317 0.000 1.151 212 P CA 1.568 64.168 63.100 -0.834 0.000 0.849 212 P CB -0.079 31.326 31.700 -0.491 0.000 0.787 213 H N -1.604 117.334 119.070 -0.220 0.000 2.547 213 H HA 0.132 4.688 4.556 0.000 0.000 0.266 213 H C 0.075 175.360 175.328 -0.072 0.000 0.988 213 H CA 0.274 56.254 56.048 -0.113 0.000 1.147 213 H CB -0.493 29.219 29.762 -0.084 0.000 1.365 213 H HN 0.226 nan 8.280 nan 0.000 0.589 214 Q N 2.414 121.939 119.800 -0.458 0.000 2.569 214 Q HA 0.272 4.613 4.340 0.000 0.000 0.226 214 Q C -0.419 175.523 176.000 -0.097 0.000 1.136 214 Q CA -0.357 55.257 55.803 -0.315 0.000 0.947 214 Q CB 1.159 29.655 28.738 -0.402 0.000 1.218 214 Q HN 0.462 nan 8.270 nan 0.000 0.547 215 T N -1.820 112.717 114.554 -0.029 0.000 2.896 215 T HA 0.711 5.061 4.350 0.000 0.000 0.297 215 T C -2.019 172.701 174.700 0.033 0.000 1.108 215 T CA -1.372 60.751 62.100 0.039 0.000 1.004 215 T CB 1.421 70.331 68.868 0.070 0.000 1.159 215 T HN 0.231 nan 8.240 nan 0.000 0.499 216 P HA 0.794 nan 4.420 nan 0.000 0.297 216 P C -1.069 176.285 177.300 0.091 0.000 1.303 216 P CA -0.742 62.399 63.100 0.069 0.000 0.753 216 P CB 0.471 32.205 31.700 0.057 0.000 1.281 217 A N -0.689 122.199 122.820 0.114 0.000 2.610 217 A HA 0.643 4.963 4.320 0.000 0.000 0.291 217 A C -1.481 176.186 177.584 0.138 0.000 1.086 217 A CA -0.485 51.650 52.037 0.164 0.000 0.677 217 A CB 1.719 20.856 19.000 0.229 0.000 1.278 217 A HN 0.829 nan 8.150 nan 0.000 0.414 218 Q N -0.298 119.595 119.800 0.155 0.000 2.702 218 Q HA 0.684 5.024 4.340 0.000 0.000 0.289 218 Q C -2.188 173.859 176.000 0.079 0.000 0.923 218 Q CA -0.874 54.995 55.803 0.111 0.000 0.787 218 Q CB 1.269 30.090 28.738 0.138 0.000 1.476 218 Q HN 1.276 nan 8.270 nan 0.000 0.402 219 L N 2.329 123.573 121.223 0.034 0.000 2.346 219 L HA 0.805 5.145 4.340 0.000 0.000 0.276 219 L C -1.704 175.207 176.870 0.068 0.000 1.006 219 L CA -0.339 54.468 54.840 -0.054 0.000 0.817 219 L CB 1.611 43.599 42.059 -0.119 0.000 1.272 219 L HN 0.753 nan 8.230 nan 0.000 0.421 220 Y N 1.009 121.277 120.300 -0.055 0.000 2.670 220 Y HA 0.810 5.360 4.550 0.000 0.000 0.334 220 Y C -1.141 174.740 175.900 -0.032 0.000 1.185 220 Y CA -0.920 57.158 58.100 -0.038 0.000 1.053 220 Y CB 1.315 39.767 38.460 -0.012 0.000 1.298 220 Y HN 0.677 nan 8.280 nan 0.000 0.459 221 T N 1.138 115.842 114.554 0.251 0.000 2.903 221 T HA 0.454 4.804 4.350 0.000 0.000 0.299 221 T C -0.230 174.603 174.700 0.222 0.000 1.093 221 T CA -0.861 61.323 62.100 0.140 0.000 1.002 221 T CB 1.162 70.057 68.868 0.045 0.000 1.127 221 T HN 0.841 nan 8.240 nan 0.000 0.488 222 L N 1.914 123.238 121.223 0.168 0.000 2.591 222 L HA 0.215 4.556 4.340 0.000 0.000 0.228 222 L C 1.248 178.172 176.870 0.090 0.000 1.133 222 L CA 0.001 54.923 54.840 0.138 0.000 0.880 222 L CB -0.109 42.021 42.059 0.118 0.000 1.033 222 L HN 0.496 nan 8.230 nan 0.000 0.450 223 Q N 0.103 119.957 119.800 0.090 0.000 2.316 223 Q HA 0.165 4.506 4.340 0.000 0.000 0.215 223 Q C -1.358 174.675 176.000 0.056 0.000 1.020 223 Q CA -1.469 54.378 55.803 0.073 0.000 0.970 223 Q CB 0.169 28.962 28.738 0.092 0.000 1.187 223 Q HN -0.121 nan 8.270 nan 0.000 0.546 224 P HA -0.040 nan 4.420 nan 0.000 0.219 224 P C -0.383 176.932 177.300 0.026 0.000 1.150 224 P CA 1.750 64.870 63.100 0.033 0.000 0.814 224 P CB 0.336 32.051 31.700 0.025 0.000 0.787 225 K N -0.271 120.140 120.400 0.018 0.000 2.422 225 K HA 0.456 4.776 4.320 0.000 0.000 0.251 225 K C -0.652 175.928 176.600 -0.033 0.000 0.933 225 K CA -0.837 55.447 56.287 -0.005 0.000 0.798 225 K CB 0.328 32.821 32.500 -0.012 0.000 1.238 225 K HN -0.077 nan 8.250 nan 0.000 0.428 226 L N 3.225 124.412 121.223 -0.059 0.000 2.461 226 L HA 0.249 4.589 4.340 0.000 0.000 0.272 226 L C -0.903 175.855 176.870 -0.187 0.000 1.197 226 L CA -1.454 53.312 54.840 -0.124 0.000 0.836 226 L CB 1.670 43.660 42.059 -0.116 0.000 1.105 226 L HN 0.736 nan 8.230 nan 0.000 0.477 227 P HA 0.099 nan 4.420 nan 0.000 0.257 227 P C -0.097 176.998 177.300 -0.341 0.000 1.281 227 P CA 0.559 63.436 63.100 -0.371 0.000 0.826 227 P CB 0.458 31.698 31.700 -0.766 0.000 1.237 228 I N 0.940 121.332 120.570 -0.297 0.000 2.509 228 I HA 0.370 4.541 4.170 0.000 0.000 0.293 228 I C -0.819 175.191 176.117 -0.178 0.000 1.020 228 I CA -0.649 60.493 61.300 -0.264 0.000 1.088 228 I CB 2.374 40.207 38.000 -0.279 0.000 1.267 228 I HN -0.192 nan 8.210 nan 0.000 0.430 229 T N 4.054 118.520 114.554 -0.146 0.000 2.861 229 T HA 0.529 4.880 4.350 0.000 0.000 0.287 229 T C -0.604 174.043 174.700 -0.088 0.000 1.003 229 T CA -0.705 61.334 62.100 -0.102 0.000 0.977 229 T CB 1.589 70.409 68.868 -0.080 0.000 0.996 229 T HN 0.214 nan 8.240 nan 0.000 0.448 230 V N 5.208 125.073 119.914 -0.082 0.000 2.389 230 V HA 0.208 4.329 4.120 0.000 0.000 0.264 230 V C 1.218 177.263 176.094 -0.083 0.000 1.049 230 V CA -0.338 61.913 62.300 -0.082 0.000 0.932 230 V CB 0.104 31.881 31.823 -0.077 0.000 1.011 230 V HN 0.905 nan 8.190 nan 0.000 0.475 231 L N 3.159 124.320 121.223 -0.105 0.000 2.249 231 L HA 0.251 4.591 4.340 0.000 0.000 0.207 231 L C 0.796 177.593 176.870 -0.122 0.000 1.090 231 L CA 0.738 55.505 54.840 -0.120 0.000 0.802 231 L CB 0.099 42.051 42.059 -0.177 0.000 0.947 231 L HN 0.726 nan 8.230 nan 0.000 0.453 232 N N -1.235 117.385 118.700 -0.132 0.000 2.367 232 N HA 0.497 5.237 4.740 0.000 0.000 0.278 232 N C -0.263 175.187 175.510 -0.100 0.000 1.117 232 N CA 0.610 53.597 53.050 -0.105 0.000 0.867 232 N CB 1.749 40.173 38.487 -0.104 0.000 1.649 232 N HN 0.187 nan 8.380 nan 0.000 0.479 233 G N 1.389 110.149 108.800 -0.068 0.000 2.584 233 G HA2 0.372 4.332 3.960 0.000 0.000 0.229 233 G HA3 0.372 4.332 3.960 0.000 0.000 0.229 233 G C -0.975 173.889 174.900 -0.060 0.000 1.320 233 G CA -0.152 44.912 45.100 -0.060 0.000 0.891 233 G HN 1.371 nan 8.290 nan 0.000 0.573 234 A N 0.823 123.608 122.820 -0.059 0.000 2.599 234 A HA 0.785 5.105 4.320 0.000 0.000 0.281 234 A C -2.080 175.463 177.584 -0.068 0.000 1.137 234 A CA -0.202 51.798 52.037 -0.061 0.000 0.767 234 A CB 1.667 20.635 19.000 -0.054 0.000 1.266 234 A HN 0.954 nan 8.150 nan 0.000 0.420 235 P HA 0.364 nan 4.420 nan 0.000 0.269 235 P C 0.357 177.592 177.300 -0.108 0.000 1.209 235 P CA 0.382 63.438 63.100 -0.073 0.000 0.776 235 P CB 1.408 33.051 31.700 -0.094 0.000 0.876 236 G N 0.640 109.369 108.800 -0.118 0.000 2.511 236 G HA2 0.322 4.282 3.960 0.000 0.000 0.318 236 G HA3 0.322 4.282 3.960 0.000 0.000 0.318 236 G C 0.198 175.064 174.900 -0.056 0.000 1.210 236 G CA -0.795 44.213 45.100 -0.154 0.000 0.969 236 G HN 0.363 nan 8.290 nan 0.000 0.484 237 F N 0.518 120.389 119.950 -0.133 0.000 2.050 237 F HA -0.284 4.244 4.527 0.000 0.000 0.294 237 F C 2.514 178.279 175.800 -0.059 0.000 1.113 237 F CA 2.210 60.172 58.000 -0.064 0.000 1.225 237 F CB -0.073 38.927 39.000 0.001 0.000 0.953 237 F HN 0.312 nan 8.300 nan 0.000 0.501 238 I N -0.221 120.535 120.570 0.311 0.000 2.286 238 I HA -0.332 3.838 4.170 0.000 0.000 0.248 238 I C 1.994 178.104 176.117 -0.011 0.000 1.115 238 I CA 1.699 63.113 61.300 0.190 0.000 1.392 238 I CB -0.783 37.335 38.000 0.196 0.000 1.065 238 I HN 0.307 nan 8.210 nan 0.000 0.418 239 N N 0.903 119.560 118.700 -0.071 0.000 2.094 239 N HA -0.197 4.544 4.740 0.000 0.000 0.191 239 N C 1.905 177.089 175.510 -0.543 0.000 1.023 239 N CA 1.153 54.054 53.050 -0.248 0.000 0.857 239 N CB -0.087 38.330 38.487 -0.117 0.000 1.013 239 N HN 0.279 nan 8.380 nan 0.000 0.426 240 L N 0.115 121.115 121.223 -0.372 0.000 2.109 240 L HA -0.119 4.221 4.340 0.000 0.000 0.207 240 L C 2.106 178.786 176.870 -0.317 0.000 1.086 240 L CA 0.644 55.249 54.840 -0.392 0.000 0.760 240 L CB -0.377 41.471 42.059 -0.352 0.000 0.910 240 L HN 0.380 nan 8.230 nan 0.000 0.437 241 C N -0.374 118.793 119.300 -0.221 0.000 2.437 241 C HA -0.098 4.363 4.460 0.000 0.000 0.283 241 C C 2.200 177.168 174.990 -0.036 0.000 1.424 241 C CA 0.179 59.144 59.018 -0.088 0.000 1.782 241 C CB -0.897 26.864 27.740 0.034 0.000 1.833 241 C HN 0.530 nan 8.230 nan 0.000 0.532 242 D N 0.972 121.290 120.400 -0.137 0.000 2.202 242 D HA 0.043 4.683 4.640 0.000 0.000 0.214 242 D C 2.396 178.453 176.300 -0.405 0.000 0.967 242 D CA 1.399 55.335 54.000 -0.105 0.000 0.871 242 D CB -0.587 40.197 40.800 -0.026 0.000 1.020 242 D HN 0.392 nan 8.370 nan 0.000 0.474 243 A N 1.375 123.803 122.820 -0.652 0.000 1.892 243 A HA -0.171 4.149 4.320 0.000 0.000 0.218 243 A C 2.415 179.844 177.584 -0.258 0.000 1.188 243 A CA 1.258 52.965 52.037 -0.551 0.000 0.631 243 A CB -0.960 17.606 19.000 -0.723 0.000 0.822 243 A HN 0.194 nan 8.150 nan 0.000 0.447 244 L N -0.594 120.495 121.223 -0.224 0.000 2.056 244 L HA -0.170 4.170 4.340 0.000 0.000 0.207 244 L C 2.438 179.266 176.870 -0.070 0.000 1.078 244 L CA 1.200 55.993 54.840 -0.078 0.000 0.749 244 L CB -0.653 41.360 42.059 -0.077 0.000 0.901 244 L HN 0.422 nan 8.230 nan 0.000 0.433 245 N N 0.342 118.958 118.700 -0.139 0.000 2.106 245 N HA -0.124 4.616 4.740 0.000 0.000 0.188 245 N C 1.938 177.114 175.510 -0.557 0.000 1.029 245 N CA 1.500 54.465 53.050 -0.140 0.000 0.848 245 N CB -0.144 38.463 38.487 0.200 0.000 1.007 245 N HN 0.280 nan 8.380 nan 0.000 0.423 246 A N 1.669 123.888 122.820 -1.001 0.000 1.908 246 A HA -0.183 4.137 4.320 0.000 0.000 0.218 246 A C 2.010 179.341 177.584 -0.421 0.000 1.181 246 A CA 1.166 52.558 52.037 -1.074 0.000 0.627 246 A CB -1.248 17.156 19.000 -0.993 0.000 0.818 246 A HN 0.644 nan 8.150 nan 0.000 0.445 247 W N 0.673 121.742 121.300 -0.385 0.000 2.374 247 W HA -0.201 4.459 4.660 0.000 0.000 0.288 247 W C 1.802 178.172 176.519 -0.249 0.000 1.218 247 W CA 1.836 59.038 57.345 -0.238 0.000 1.245 247 W CB -0.119 29.238 29.460 -0.172 0.000 1.126 247 W HN 0.544 nan 8.180 nan 0.000 0.545 248 Q N 0.406 119.877 119.800 -0.549 0.000 2.163 248 Q HA -0.143 4.198 4.340 0.000 0.000 0.198 248 Q C 2.496 178.017 176.000 -0.799 0.000 0.954 248 Q CA 1.068 56.468 55.803 -0.671 0.000 0.851 248 Q CB -0.378 28.045 28.738 -0.526 0.000 0.928 248 Q HN 0.333 nan 8.270 nan 0.000 0.459 249 L N 1.011 121.703 121.223 -0.886 0.000 1.970 249 L HA -0.194 4.147 4.340 0.000 0.000 0.212 249 L C 2.431 179.112 176.870 -0.316 0.000 1.071 249 L CA 1.654 56.165 54.840 -0.548 0.000 0.751 249 L CB -0.385 41.547 42.059 -0.211 0.000 0.889 249 L HN 0.239 nan 8.230 nan 0.000 0.432 250 V N -2.515 117.211 119.914 -0.313 0.000 2.594 250 V HA -0.265 3.855 4.120 0.000 0.000 0.253 250 V C 2.447 178.319 176.094 -0.370 0.000 1.069 250 V CA 2.020 64.167 62.300 -0.255 0.000 1.082 250 V CB -0.837 30.873 31.823 -0.189 0.000 0.680 250 V HN 0.482 nan 8.190 nan 0.000 0.469 251 K N 0.297 120.329 120.400 -0.612 0.000 2.057 251 K HA -0.166 4.154 4.320 0.000 0.000 0.206 251 K C 2.217 178.632 176.600 -0.309 0.000 1.050 251 K CA 1.941 57.871 56.287 -0.594 0.000 0.935 251 K CB -0.138 31.858 32.500 -0.840 0.000 0.715 251 K HN 0.670 nan 8.250 nan 0.000 0.439 252 E N 0.462 120.515 120.200 -0.245 0.000 2.274 252 E HA -0.098 4.253 4.350 0.000 0.000 0.194 252 E C 1.981 178.541 176.600 -0.068 0.000 0.996 252 E CA 0.359 56.694 56.400 -0.109 0.000 0.840 252 E CB 0.147 29.833 29.700 -0.023 0.000 0.772 252 E HN 0.277 nan 8.360 nan 0.000 0.491 253 L N 0.766 121.940 121.223 -0.082 0.000 2.044 253 L HA -0.187 4.153 4.340 0.000 0.000 0.205 253 L C 2.472 179.314 176.870 -0.047 0.000 1.075 253 L CA 1.048 55.863 54.840 -0.041 0.000 0.747 253 L CB -0.205 41.833 42.059 -0.034 0.000 0.903 253 L HN 0.028 nan 8.230 nan 0.000 0.435 254 K N 0.610 120.963 120.400 -0.079 0.000 1.987 254 K HA -0.265 4.056 4.320 0.000 0.000 0.216 254 K C 1.866 178.437 176.600 -0.048 0.000 1.051 254 K CA 1.829 58.076 56.287 -0.065 0.000 0.942 254 K CB -0.261 32.181 32.500 -0.096 0.000 0.722 254 K HN -0.008 nan 8.250 nan 0.000 0.444 255 E N 0.097 120.262 120.200 -0.060 0.000 2.048 255 E HA -0.209 4.141 4.350 0.000 0.000 0.202 255 E C 1.918 178.506 176.600 -0.021 0.000 1.021 255 E CA 1.957 58.334 56.400 -0.040 0.000 0.825 255 E CB -0.895 28.777 29.700 -0.046 0.000 0.756 255 E HN 0.435 nan 8.360 nan 0.000 0.454 256 A N 0.188 122.999 122.820 -0.015 0.000 1.859 256 A HA -0.188 4.132 4.320 0.000 0.000 0.217 256 A C 2.271 179.858 177.584 0.004 0.000 1.198 256 A CA 1.952 53.992 52.037 0.005 0.000 0.629 256 A CB -0.771 18.243 19.000 0.023 0.000 0.830 256 A HN 0.277 nan 8.150 nan 0.000 0.446 257 L N -1.719 119.502 121.223 -0.004 0.000 2.529 257 L HA 0.223 4.564 4.340 0.000 0.000 0.223 257 L C 1.779 178.644 176.870 -0.009 0.000 1.113 257 L CA 0.472 55.308 54.840 -0.007 0.000 0.861 257 L CB -0.361 41.692 42.059 -0.010 0.000 1.012 257 L HN 0.634 nan 8.230 nan 0.000 0.461 258 G N 1.447 110.240 108.800 -0.013 0.000 2.166 258 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 258 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 258 G C 0.190 175.084 174.900 -0.009 0.000 0.986 258 G CA 0.396 45.489 45.100 -0.012 0.000 0.683 258 G HN 0.348 nan 8.290 nan 0.000 0.527 259 I N 0.449 121.014 120.570 -0.009 0.000 2.562 259 I HA 0.393 4.563 4.170 0.000 0.000 0.301 259 I C -2.015 174.101 176.117 -0.003 0.000 1.003 259 I CA -2.872 58.427 61.300 -0.003 0.000 1.127 259 I CB 1.856 39.857 38.000 0.002 0.000 1.304 259 I HN -0.207 nan 8.210 nan 0.000 0.446 260 P HA 0.091 nan 4.420 nan 0.000 0.266 260 P C -1.046 176.262 177.300 0.013 0.000 1.193 260 P CA 0.117 63.221 63.100 0.007 0.000 0.770 260 P CB 0.567 32.277 31.700 0.016 0.000 0.836 261 A N 1.415 124.240 122.820 0.009 0.000 2.515 261 A HA 0.879 5.199 4.320 0.000 0.000 0.296 261 A C -1.347 176.265 177.584 0.048 0.000 1.094 261 A CA -0.319 51.729 52.037 0.019 0.000 0.718 261 A CB 1.800 20.789 19.000 -0.017 0.000 1.307 261 A HN 0.538 nan 8.150 nan 0.000 0.408 262 A N -0.482 122.391 122.820 0.088 0.000 2.587 262 A HA 1.007 5.328 4.320 0.000 0.000 0.293 262 A C -0.580 177.113 177.584 0.181 0.000 1.087 262 A CA -0.008 52.122 52.037 0.156 0.000 0.692 262 A CB 1.298 20.449 19.000 0.251 0.000 1.291 262 A HN 2.638 nan 8.150 nan 0.000 0.407 263 A N -0.131 122.836 122.820 0.246 0.000 2.549 263 A HA 0.817 5.137 4.320 0.000 0.000 0.297 263 A C -0.583 177.244 177.584 0.405 0.000 1.061 263 A CA 0.010 52.227 52.037 0.299 0.000 0.690 263 A CB 1.529 20.718 19.000 0.314 0.000 1.287 263 A HN 1.771 nan 8.150 nan 0.000 0.402 264 S N 0.979 116.917 115.700 0.396 0.000 2.520 264 S HA 0.686 5.156 4.470 0.000 0.000 0.324 264 S C -1.484 173.373 174.600 0.430 0.000 1.069 264 S CA -0.247 58.190 58.200 0.395 0.000 1.121 264 S CB -0.396 62.949 63.200 0.243 0.000 0.971 264 S HN 0.419 nan 8.310 nan 0.000 0.463 265 F N 4.071 124.154 119.950 0.222 0.000 2.420 265 F HA 0.603 5.130 4.527 0.000 0.000 0.342 265 F C 0.567 176.483 175.800 0.192 0.000 1.113 265 F CA -0.647 57.475 58.000 0.203 0.000 1.059 265 F CB 1.453 40.575 39.000 0.204 0.000 1.128 265 F HN 0.264 nan 8.300 nan 0.000 0.475 266 K N 3.264 123.765 120.400 0.168 0.000 2.578 266 K HA 0.228 4.548 4.320 0.000 0.000 0.250 266 K C -0.626 176.081 176.600 0.177 0.000 0.955 266 K CA -0.566 55.816 56.287 0.158 0.000 0.825 266 K CB 1.047 33.654 32.500 0.179 0.000 1.151 266 K HN 0.668 nan 8.250 nan 0.000 0.432 267 H N 1.438 120.614 119.070 0.177 0.000 2.756 267 H HA -0.137 4.420 4.556 0.000 0.000 0.315 267 H C 0.177 175.596 175.328 0.152 0.000 1.210 267 H CA 0.943 57.082 56.048 0.152 0.000 1.150 267 H CB -1.445 28.385 29.762 0.112 0.000 1.463 267 H HN 0.584 nan 8.280 nan 0.000 0.427 268 V N -2.128 117.964 119.914 0.295 0.000 4.349 268 V HA -0.296 3.824 4.120 0.000 0.000 0.247 268 V C 0.634 176.879 176.094 0.253 0.000 0.442 268 V CA 1.532 64.052 62.300 0.366 0.000 0.865 268 V CB -2.059 29.930 31.823 0.277 0.000 0.887 268 V HN 0.585 nan 8.190 nan 0.000 1.302 269 S N 0.476 116.124 115.700 -0.088 0.000 2.546 269 S HA 0.682 5.152 4.470 0.000 0.000 0.274 269 S C -2.781 171.219 174.600 -1.001 0.000 1.121 269 S CA -0.879 57.100 58.200 -0.370 0.000 0.887 269 S CB 3.261 66.409 63.200 -0.087 0.000 1.094 269 S HN 0.315 nan 8.310 nan 0.000 0.474 270 P HA 0.234 nan 4.420 nan 0.000 0.276 270 P C -0.141 177.003 177.300 -0.260 0.000 1.235 270 P CA -0.137 62.505 63.100 -0.764 0.000 0.772 270 P CB 1.064 32.607 31.700 -0.262 0.000 0.871 271 A N 3.466 126.222 122.820 -0.106 0.000 2.030 271 A HA 0.435 4.755 4.320 0.000 0.000 0.215 271 A C 1.058 178.665 177.584 0.039 0.000 1.164 271 A CA 1.195 53.242 52.037 0.016 0.000 0.697 271 A CB -0.494 18.560 19.000 0.090 0.000 0.827 271 A HN 0.692 nan 8.150 nan 0.000 0.457 272 G N -2.478 106.353 108.800 0.051 0.000 2.556 272 G HA2 0.644 4.604 3.960 0.000 0.000 0.294 272 G HA3 0.644 4.604 3.960 0.000 0.000 0.294 272 G C -1.250 173.704 174.900 0.090 0.000 1.516 272 G CA 0.170 45.300 45.100 0.050 0.000 0.824 272 G HN 1.156 nan 8.290 nan 0.000 0.535 273 A N -0.478 122.384 122.820 0.070 0.000 2.520 273 A HA 1.136 5.456 4.320 0.000 0.000 0.298 273 A C -0.224 177.393 177.584 0.056 0.000 1.051 273 A CA 0.211 52.305 52.037 0.095 0.000 0.690 273 A CB 1.656 20.725 19.000 0.115 0.000 1.281 273 A HN 2.617 nan 8.150 nan 0.000 0.402 274 A N 0.265 123.123 122.820 0.064 0.000 2.586 274 A HA 0.824 5.144 4.320 0.000 0.000 0.290 274 A C -0.627 176.987 177.584 0.049 0.000 1.086 274 A CA 0.058 52.123 52.037 0.047 0.000 0.665 274 A CB 0.584 19.615 19.000 0.051 0.000 1.279 274 A HN 2.275 nan 8.150 nan 0.000 0.423 275 V N -1.575 118.362 119.914 0.038 0.000 2.975 275 V HA 0.832 4.952 4.120 0.000 0.000 0.318 275 V C 0.950 177.070 176.094 0.044 0.000 1.077 275 V CA -0.087 62.233 62.300 0.033 0.000 1.000 275 V CB 1.410 33.243 31.823 0.016 0.000 1.066 275 V HN 1.794 nan 8.190 nan 0.000 0.452 276 G N 1.649 110.473 108.800 0.040 0.000 3.324 276 G HA2 0.171 4.131 3.960 0.000 0.000 0.232 276 G HA3 0.171 4.131 3.960 0.000 0.000 0.232 276 G C 0.275 175.199 174.900 0.040 0.000 1.213 276 G CA -0.169 44.958 45.100 0.044 0.000 1.637 276 G HN 0.641 nan 8.290 nan 0.000 0.572 277 I N 1.024 121.623 120.570 0.047 0.000 2.533 277 I HA 0.086 4.256 4.170 0.000 0.000 0.284 277 I C -1.722 174.432 176.117 0.062 0.000 1.109 277 I CA -1.769 59.561 61.300 0.049 0.000 1.412 277 I CB 1.163 39.195 38.000 0.054 0.000 1.396 277 I HN 0.030 nan 8.210 nan 0.000 0.543 278 P HA -0.075 nan 4.420 nan 0.000 0.261 278 P C -0.804 176.549 177.300 0.089 0.000 1.165 278 P CA -0.021 63.105 63.100 0.044 0.000 0.759 278 P CB 0.230 31.949 31.700 0.032 0.000 0.772 279 L N 3.125 124.405 121.223 0.094 0.000 2.331 279 L HA 0.193 4.533 4.340 0.000 0.000 0.278 279 L C 1.075 178.117 176.870 0.286 0.000 1.106 279 L CA 0.476 55.430 54.840 0.189 0.000 0.824 279 L CB 0.278 42.463 42.059 0.210 0.000 1.142 279 L HN 0.390 nan 8.230 nan 0.000 0.443 280 S N 1.490 117.359 115.700 0.281 0.000 2.614 280 S HA 0.406 4.876 4.470 0.000 0.000 0.265 280 S C 1.354 176.143 174.600 0.314 0.000 1.303 280 S CA 0.030 58.397 58.200 0.277 0.000 1.000 280 S CB 0.888 64.209 63.200 0.202 0.000 0.935 280 S HN 0.695 nan 8.310 nan 0.000 0.551 281 E N 0.966 121.275 120.200 0.181 0.000 2.070 281 E HA -0.222 4.128 4.350 0.000 0.000 0.197 281 E C 1.464 178.031 176.600 -0.055 0.000 1.004 281 E CA 2.027 58.394 56.400 -0.055 0.000 0.805 281 E CB -1.407 28.220 29.700 -0.121 0.000 0.744 281 E HN 0.853 nan 8.360 nan 0.000 0.451 282 D N -0.535 119.851 120.400 -0.023 0.000 2.269 282 D HA 0.018 4.658 4.640 0.000 0.000 0.208 282 D C 2.161 178.459 176.300 -0.005 0.000 0.963 282 D CA 1.316 55.279 54.000 -0.062 0.000 0.864 282 D CB -0.005 40.777 40.800 -0.029 0.000 0.936 282 D HN 0.685 nan 8.370 nan 0.000 0.505 283 E N 1.076 121.350 120.200 0.123 0.000 2.152 283 E HA 0.068 4.418 4.350 0.000 0.000 0.192 283 E C 2.035 178.733 176.600 0.164 0.000 0.983 283 E CA 1.042 57.547 56.400 0.176 0.000 0.818 283 E CB -0.546 29.316 29.700 0.270 0.000 0.758 283 E HN 0.295 nan 8.360 nan 0.000 0.467 284 A N 0.381 123.336 122.820 0.225 0.000 2.066 284 A HA 0.246 4.566 4.320 0.000 0.000 0.218 284 A C 2.536 180.237 177.584 0.194 0.000 1.157 284 A CA 2.225 54.439 52.037 0.295 0.000 0.670 284 A CB -0.410 18.922 19.000 0.554 0.000 0.804 284 A HN 0.603 nan 8.150 nan 0.000 0.453 285 K N -0.784 119.647 120.400 0.051 0.000 2.044 285 K HA 0.187 4.507 4.320 0.000 0.000 0.204 285 K C 1.911 178.467 176.600 -0.072 0.000 1.045 285 K CA 1.219 57.474 56.287 -0.052 0.000 0.951 285 K CB -1.439 30.930 32.500 -0.219 0.000 0.738 285 K HN 0.249 nan 8.250 nan 0.000 0.443 286 V N 0.858 120.681 119.914 -0.152 0.000 2.660 286 V HA -0.279 3.841 4.120 0.000 0.000 0.257 286 V C 2.197 178.253 176.094 -0.064 0.000 1.088 286 V CA 1.815 63.980 62.300 -0.226 0.000 1.106 286 V CB -0.848 30.649 31.823 -0.543 0.000 0.686 286 V HN 0.723 nan 8.190 nan 0.000 0.481 287 C N -0.525 118.790 119.300 0.024 0.000 2.791 287 C HA 0.294 4.754 4.460 0.000 0.000 0.270 287 C C 1.418 176.447 174.990 0.065 0.000 1.257 287 C CA -0.448 58.615 59.018 0.075 0.000 1.699 287 C CB -0.684 27.123 27.740 0.113 0.000 1.904 287 C HN 0.657 nan 8.230 nan 0.000 0.603 288 M N -0.562 119.072 119.600 0.056 0.000 2.818 288 M HA -0.139 4.341 4.480 0.000 0.000 0.204 288 M C 0.571 176.927 176.300 0.095 0.000 0.552 288 M CA 0.815 56.153 55.300 0.063 0.000 0.687 288 M CB -2.448 30.183 32.600 0.050 0.000 2.512 288 M HN 0.439 nan 8.290 nan 0.000 0.563 289 V N -4.056 115.937 119.914 0.132 0.000 3.380 289 V HA 0.093 4.213 4.120 0.000 0.000 0.307 289 V C 1.601 177.807 176.094 0.187 0.000 1.434 289 V CA 0.136 62.522 62.300 0.144 0.000 1.075 289 V CB -0.526 31.380 31.823 0.139 0.000 0.954 289 V HN 0.367 nan 8.190 nan 0.000 0.444 290 Y N 3.422 123.767 120.300 0.076 0.000 2.139 290 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 290 Y C 2.386 178.333 175.900 0.079 0.000 1.179 290 Y CA 2.206 60.344 58.100 0.063 0.000 1.161 290 Y CB -0.805 37.639 38.460 -0.026 0.000 0.970 290 Y HN 0.500 nan 8.280 nan 0.000 0.511 291 D N -0.505 119.909 120.400 0.023 0.000 2.354 291 D HA -0.104 4.536 4.640 0.000 0.000 0.216 291 D C 1.745 178.014 176.300 -0.051 0.000 0.970 291 D CA 1.631 55.609 54.000 -0.036 0.000 0.905 291 D CB -0.600 40.216 40.800 0.027 0.000 0.903 291 D HN 0.499 nan 8.370 nan 0.000 0.508 292 L N -2.750 118.463 121.223 -0.015 0.000 2.817 292 L HA 0.208 4.548 4.340 0.000 0.000 0.248 292 L C 1.935 178.815 176.870 0.017 0.000 1.133 292 L CA -0.348 54.495 54.840 0.003 0.000 0.935 292 L CB 0.215 42.291 42.059 0.029 0.000 1.266 292 L HN 0.193 nan 8.230 nan 0.000 0.535 293 Y N 2.549 122.757 120.300 -0.153 0.000 2.012 293 Y HA -0.524 4.026 4.550 0.000 0.000 0.243 293 Y C 2.641 178.494 175.900 -0.078 0.000 1.237 293 Y CA 2.978 61.001 58.100 -0.128 0.000 1.057 293 Y CB -0.457 37.835 38.460 -0.279 0.000 0.866 293 Y HN 0.206 nan 8.280 nan 0.000 0.511 294 K N -0.487 119.934 120.400 0.036 0.000 2.589 294 K HA -0.122 4.198 4.320 0.000 0.000 0.195 294 K C 1.531 178.100 176.600 -0.052 0.000 1.042 294 K CA 1.953 58.230 56.287 -0.018 0.000 0.940 294 K CB -1.673 30.836 32.500 0.014 0.000 0.776 294 K HN 0.769 nan 8.250 nan 0.000 0.487 295 T N -3.640 110.878 114.554 -0.059 0.000 2.958 295 T HA 0.310 4.660 4.350 0.000 0.000 0.256 295 T C 0.764 175.432 174.700 -0.052 0.000 0.983 295 T CA -0.473 61.602 62.100 -0.043 0.000 0.924 295 T CB -0.314 68.543 68.868 -0.018 0.000 1.136 295 T HN 0.261 nan 8.240 nan 0.000 0.506 296 L N 3.813 124.988 121.223 -0.081 0.000 2.593 296 L HA 0.224 4.564 4.340 0.000 0.000 0.287 296 L C 1.035 177.866 176.870 -0.066 0.000 1.243 296 L CA 0.373 55.172 54.840 -0.068 0.000 0.890 296 L CB 0.253 42.242 42.059 -0.116 0.000 1.134 296 L HN 0.504 nan 8.230 nan 0.000 0.502 297 T N -0.395 114.144 114.554 -0.024 0.000 2.910 297 T HA 0.441 4.791 4.350 0.000 0.000 0.287 297 T C -2.100 172.602 174.700 0.002 0.000 1.050 297 T CA -1.870 60.221 62.100 -0.015 0.000 1.011 297 T CB 1.880 70.746 68.868 -0.002 0.000 1.195 297 T HN 0.211 nan 8.240 nan 0.000 0.540 298 P HA -0.063 nan 4.420 nan 0.000 0.215 298 P C 1.493 178.815 177.300 0.038 0.000 1.157 298 P CA 0.518 63.628 63.100 0.018 0.000 0.874 298 P CB -0.051 31.656 31.700 0.012 0.000 0.790 299 I N -0.572 120.021 120.570 0.038 0.000 2.546 299 I HA -0.142 4.029 4.170 0.000 0.000 0.255 299 I C 1.825 177.999 176.117 0.095 0.000 1.163 299 I CA 1.398 62.733 61.300 0.058 0.000 1.457 299 I CB -0.842 37.181 38.000 0.038 0.000 1.092 299 I HN -0.088 nan 8.210 nan 0.000 0.434 300 S N 0.262 116.011 115.700 0.082 0.000 2.446 300 S HA 0.101 4.571 4.470 0.000 0.000 0.225 300 S C 2.198 176.875 174.600 0.129 0.000 1.016 300 S CA 0.477 58.749 58.200 0.120 0.000 0.943 300 S CB -0.750 62.499 63.200 0.081 0.000 0.786 300 S HN 0.399 nan 8.310 nan 0.000 0.508 301 A N 2.166 125.037 122.820 0.085 0.000 1.930 301 A HA 0.360 4.680 4.320 0.000 0.000 0.217 301 A C 2.495 180.139 177.584 0.101 0.000 1.175 301 A CA 1.511 53.597 52.037 0.081 0.000 0.627 301 A CB -1.423 17.608 19.000 0.052 0.000 0.815 301 A HN 0.775 nan 8.150 nan 0.000 0.443 302 A N -1.130 121.755 122.820 0.108 0.000 1.851 302 A HA -0.174 4.146 4.320 0.000 0.000 0.216 302 A C 2.180 179.857 177.584 0.154 0.000 1.195 302 A CA 1.818 53.926 52.037 0.118 0.000 0.622 302 A CB -0.985 18.083 19.000 0.113 0.000 0.831 302 A HN 0.683 nan 8.150 nan 0.000 0.444 303 Y N 0.601 120.946 120.300 0.074 0.000 2.181 303 Y HA -0.078 4.472 4.550 0.000 0.000 0.288 303 Y C 2.711 178.672 175.900 0.101 0.000 1.146 303 Y CA 0.984 59.137 58.100 0.087 0.000 1.164 303 Y CB -0.679 37.828 38.460 0.078 0.000 0.982 303 Y HN 0.317 nan 8.280 nan 0.000 0.515 304 A N 0.409 123.224 122.820 -0.008 0.000 1.902 304 A HA -0.209 4.111 4.320 0.000 0.000 0.217 304 A C 2.327 179.886 177.584 -0.042 0.000 1.181 304 A CA 1.897 53.899 52.037 -0.058 0.000 0.623 304 A CB -0.574 18.467 19.000 0.069 0.000 0.818 304 A HN 0.528 nan 8.150 nan 0.000 0.443 305 R N -0.527 119.994 120.500 0.035 0.000 2.075 305 R HA -0.020 4.320 4.340 0.000 0.000 0.232 305 R C 2.461 178.788 176.300 0.045 0.000 1.126 305 R CA 1.160 57.316 56.100 0.095 0.000 0.963 305 R CB -0.475 29.896 30.300 0.118 0.000 0.858 305 R HN 0.494 nan 8.270 nan 0.000 0.435 306 A N 1.102 123.911 122.820 -0.017 0.000 1.933 306 A HA -0.161 4.159 4.320 0.000 0.000 0.218 306 A C 2.069 179.616 177.584 -0.062 0.000 1.175 306 A CA 1.247 53.277 52.037 -0.012 0.000 0.628 306 A CB -0.345 18.684 19.000 0.050 0.000 0.814 306 A HN 0.204 nan 8.150 nan 0.000 0.444 307 R N -0.714 119.645 120.500 -0.236 0.000 2.317 307 R HA 0.061 4.401 4.340 0.000 0.000 0.208 307 R C 1.618 177.905 176.300 -0.021 0.000 0.914 307 R CA 0.708 56.700 56.100 -0.181 0.000 1.060 307 R CB -0.181 29.853 30.300 -0.442 0.000 1.015 307 R HN 0.439 nan 8.270 nan 0.000 0.498 308 G N -0.790 108.034 108.800 0.039 0.000 2.887 308 G HA2 -0.002 3.958 3.960 0.000 0.000 0.211 308 G HA3 -0.002 3.958 3.960 0.000 0.000 0.211 308 G C 1.268 176.346 174.900 0.296 0.000 1.152 308 G CA 0.394 45.591 45.100 0.161 0.000 0.769 308 G HN 0.300 nan 8.290 nan 0.000 0.541 309 A N 0.088 123.034 122.820 0.210 0.000 1.940 309 A HA 0.029 4.349 4.320 0.000 0.000 0.219 309 A C 1.235 178.967 177.584 0.247 0.000 1.176 309 A CA 1.712 53.848 52.037 0.165 0.000 0.631 309 A CB 0.042 19.048 19.000 0.009 0.000 0.814 309 A HN 0.270 nan 8.150 nan 0.000 0.446 310 D N -2.118 118.399 120.400 0.195 0.000 3.036 310 D HA 0.140 4.781 4.640 0.000 0.000 0.244 310 D C 0.570 176.965 176.300 0.158 0.000 1.337 310 D CA -0.343 53.770 54.000 0.188 0.000 0.829 310 D CB -0.097 40.798 40.800 0.158 0.000 1.478 310 D HN 0.246 nan 8.370 nan 0.000 0.570 311 R N 0.596 121.188 120.500 0.153 0.000 2.226 311 R HA -0.173 4.167 4.340 0.000 0.000 0.246 311 R C 2.009 178.403 176.300 0.157 0.000 1.161 311 R CA 1.391 57.572 56.100 0.136 0.000 0.997 311 R CB 0.074 30.443 30.300 0.115 0.000 0.870 311 R HN 0.413 nan 8.270 nan 0.000 0.465 312 M N 0.087 119.770 119.600 0.139 0.000 2.073 312 M HA -0.121 4.360 4.480 0.000 0.000 0.259 312 M C 1.937 178.340 176.300 0.172 0.000 1.079 312 M CA 1.774 57.149 55.300 0.126 0.000 1.131 312 M CB 0.127 32.774 32.600 0.079 0.000 1.316 312 M HN -0.030 nan 8.290 nan 0.000 0.415 313 S N 0.211 116.006 115.700 0.157 0.000 2.440 313 S HA -0.114 4.357 4.470 0.000 0.000 0.238 313 S C 1.707 176.430 174.600 0.205 0.000 1.010 313 S CA 1.420 59.723 58.200 0.172 0.000 0.972 313 S CB -0.370 62.914 63.200 0.140 0.000 0.774 313 S HN 0.499 nan 8.310 nan 0.000 0.501 314 S N 0.633 116.454 115.700 0.202 0.000 2.561 314 S HA 0.180 4.650 4.470 0.000 0.000 0.225 314 S C 0.322 175.062 174.600 0.233 0.000 0.977 314 S CA -0.236 58.085 58.200 0.201 0.000 0.926 314 S CB -0.260 63.035 63.200 0.158 0.000 0.769 314 S HN 0.550 nan 8.310 nan 0.000 0.533 315 F N 2.525 122.542 119.950 0.112 0.000 2.519 315 F HA 0.406 4.933 4.527 0.000 0.000 0.375 315 F C 1.302 177.171 175.800 0.116 0.000 1.084 315 F CA 0.621 58.684 58.000 0.105 0.000 1.147 315 F CB -0.251 38.802 39.000 0.089 0.000 1.088 315 F HN 0.232 nan 8.300 nan 0.000 0.555 316 G N 3.554 112.230 108.800 -0.206 0.000 2.176 316 G HA2 -0.300 3.660 3.960 0.000 0.000 0.253 316 G HA3 -0.300 3.660 3.960 0.000 0.000 0.253 316 G C -0.077 174.865 174.900 0.069 0.000 0.979 316 G CA 0.037 45.084 45.100 -0.090 0.000 0.641 316 G HN 0.978 nan 8.290 nan 0.000 0.530 317 D N -0.316 120.159 120.400 0.126 0.000 2.370 317 D HA 0.326 4.966 4.640 0.000 0.000 0.235 317 D C -0.066 176.358 176.300 0.206 0.000 1.228 317 D CA -0.254 53.872 54.000 0.209 0.000 0.884 317 D CB 0.447 41.395 40.800 0.247 0.000 1.201 317 D HN 0.166 nan 8.370 nan 0.000 0.456 318 F N 0.644 120.703 119.950 0.182 0.000 2.427 318 F HA 0.350 4.877 4.527 0.000 0.000 0.346 318 F C -0.457 175.445 175.800 0.170 0.000 1.120 318 F CA -0.997 57.078 58.000 0.125 0.000 1.033 318 F CB 1.544 40.592 39.000 0.080 0.000 1.126 318 F HN 0.234 nan 8.300 nan 0.000 0.462 319 V N 6.009 125.932 119.914 0.015 0.000 2.532 319 V HA 0.863 4.983 4.120 0.000 0.000 0.295 319 V C -0.800 175.398 176.094 0.172 0.000 1.041 319 V CA -0.302 62.089 62.300 0.152 0.000 0.926 319 V CB 1.211 33.015 31.823 -0.031 0.000 0.992 319 V HN 0.961 nan 8.190 nan 0.000 0.457 320 A N 7.355 130.298 122.820 0.206 0.000 2.343 320 A HA 0.845 5.165 4.320 0.000 0.000 0.316 320 A C -1.128 176.550 177.584 0.156 0.000 1.104 320 A CA -0.661 51.491 52.037 0.191 0.000 0.768 320 A CB 1.027 20.111 19.000 0.140 0.000 1.213 320 A HN 0.874 nan 8.150 nan 0.000 0.456 321 L N 2.587 123.904 121.223 0.158 0.000 2.356 321 L HA 0.350 4.690 4.340 0.000 0.000 0.277 321 L C 1.342 178.312 176.870 0.167 0.000 0.996 321 L CA -0.500 54.404 54.840 0.107 0.000 0.822 321 L CB 2.250 44.321 42.059 0.020 0.000 1.256 321 L HN 0.914 nan 8.230 nan 0.000 0.413 322 S N -0.488 115.252 115.700 0.066 0.000 2.489 322 S HA 0.051 4.521 4.470 0.000 0.000 0.228 322 S C 0.232 174.876 174.600 0.073 0.000 0.995 322 S CA 0.260 58.468 58.200 0.014 0.000 0.934 322 S CB -0.128 63.017 63.200 -0.092 0.000 0.771 322 S HN 0.683 nan 8.310 nan 0.000 0.522 323 D N 0.052 120.479 120.400 0.046 0.000 2.493 323 D HA 0.531 5.171 4.640 0.000 0.000 0.239 323 D C -0.916 175.362 176.300 -0.037 0.000 1.049 323 D CA -0.701 53.308 54.000 0.016 0.000 1.008 323 D CB 1.624 42.428 40.800 0.006 0.000 1.398 323 D HN -0.064 nan 8.370 nan 0.000 0.513 324 V N 0.966 120.846 119.914 -0.057 0.000 2.644 324 V HA -0.087 4.034 4.120 0.000 0.000 0.305 324 V C 0.552 176.577 176.094 -0.115 0.000 1.053 324 V CA -0.231 61.997 62.300 -0.120 0.000 1.186 324 V CB 0.511 32.294 31.823 -0.067 0.000 0.895 324 V HN 0.708 nan 8.190 nan 0.000 0.490 325 C N 7.099 126.278 119.300 -0.201 0.000 2.629 325 C HA 0.401 4.861 4.460 0.000 0.000 0.410 325 C C 0.361 175.353 174.990 0.004 0.000 1.339 325 C CA -0.738 58.231 59.018 -0.082 0.000 1.810 325 C CB -1.047 26.681 27.740 -0.021 0.000 2.549 325 C HN 1.048 nan 8.230 nan 0.000 0.589 326 D N 4.045 124.452 120.400 0.013 0.000 2.440 326 D HA 0.276 4.916 4.640 0.000 0.000 0.258 326 D C 0.926 177.244 176.300 0.031 0.000 1.092 326 D CA -0.762 53.252 54.000 0.022 0.000 1.016 326 D CB 0.601 41.409 40.800 0.014 0.000 1.141 326 D HN 0.248 nan 8.370 nan 0.000 0.552 327 V N 0.266 120.195 119.914 0.025 0.000 2.255 327 V HA -0.145 3.975 4.120 0.000 0.000 0.247 327 V C -0.859 175.247 176.094 0.020 0.000 1.051 327 V CA 2.065 64.378 62.300 0.021 0.000 1.018 327 V CB -1.523 30.308 31.823 0.014 0.000 0.641 327 V HN 0.582 nan 8.190 nan 0.000 0.445 328 P HA -0.148 nan 4.420 nan 0.000 0.217 328 P C 1.738 179.066 177.300 0.045 0.000 1.151 328 P CA 1.924 65.041 63.100 0.028 0.000 0.849 328 P CB -0.172 31.542 31.700 0.023 0.000 0.787 329 T N -1.188 113.393 114.554 0.045 0.000 2.896 329 T HA -0.014 4.336 4.350 0.000 0.000 0.263 329 T C 1.867 176.573 174.700 0.011 0.000 1.050 329 T CA 1.283 63.413 62.100 0.049 0.000 1.140 329 T CB -0.792 68.094 68.868 0.029 0.000 0.877 329 T HN 0.039 nan 8.240 nan 0.000 0.457 330 A N 1.469 124.296 122.820 0.012 0.000 2.067 330 A HA -0.018 4.302 4.320 0.000 0.000 0.219 330 A C 2.196 179.768 177.584 -0.020 0.000 1.158 330 A CA 1.124 53.158 52.037 -0.005 0.000 0.661 330 A CB -0.288 18.721 19.000 0.015 0.000 0.801 330 A HN 0.409 nan 8.150 nan 0.000 0.452 331 K N -0.961 119.440 120.400 0.003 0.000 2.211 331 K HA 0.119 4.439 4.320 0.000 0.000 0.201 331 K C 2.114 178.728 176.600 0.024 0.000 1.052 331 K CA 0.979 57.267 56.287 0.003 0.000 0.973 331 K CB -0.347 32.159 32.500 0.010 0.000 0.766 331 K HN 0.420 nan 8.250 nan 0.000 0.466 332 I N 1.278 121.885 120.570 0.062 0.000 2.315 332 I HA -0.104 4.066 4.170 0.000 0.000 0.248 332 I C 2.758 178.957 176.117 0.138 0.000 1.117 332 I CA 2.012 63.384 61.300 0.119 0.000 1.404 332 I CB -1.640 36.478 38.000 0.197 0.000 1.071 332 I HN 0.164 nan 8.210 nan 0.000 0.419 333 I N -0.902 119.717 120.570 0.080 0.000 2.480 333 I HA -0.051 4.119 4.170 0.000 0.000 0.251 333 I C 2.754 178.823 176.117 -0.081 0.000 1.124 333 I CA 2.142 63.457 61.300 0.025 0.000 1.444 333 I CB -1.242 36.671 38.000 -0.145 0.000 1.098 333 I HN 0.524 nan 8.210 nan 0.000 0.428 334 S N 0.741 116.376 115.700 -0.107 0.000 2.407 334 S HA -0.289 4.181 4.470 0.000 0.000 0.235 334 S C 2.131 176.664 174.600 -0.112 0.000 1.036 334 S CA 2.271 60.382 58.200 -0.150 0.000 1.013 334 S CB -0.500 62.639 63.200 -0.101 0.000 0.820 334 S HN 0.873 nan 8.310 nan 0.000 0.476 335 R N -0.360 120.110 120.500 -0.050 0.000 2.427 335 R HA 0.340 4.680 4.340 0.000 0.000 0.262 335 R C -0.090 176.205 176.300 -0.008 0.000 0.943 335 R CA -0.297 55.788 56.100 -0.026 0.000 1.081 335 R CB 0.173 30.473 30.300 0.000 0.000 1.166 335 R HN 0.264 nan 8.270 nan 0.000 0.534 336 E N 0.980 121.171 120.200 -0.015 0.000 2.303 336 E HA 0.288 4.639 4.350 0.000 0.000 0.254 336 E C -0.646 175.916 176.600 -0.064 0.000 0.979 336 E CA -1.146 55.259 56.400 0.008 0.000 0.843 336 E CB 2.134 31.880 29.700 0.077 0.000 1.245 336 E HN -0.127 nan 8.360 nan 0.000 0.413 337 V N 1.401 121.255 119.914 -0.101 0.000 2.288 337 V HA 0.242 4.362 4.120 0.000 0.000 0.266 337 V C 0.135 176.086 176.094 -0.239 0.000 1.048 337 V CA -0.213 61.915 62.300 -0.286 0.000 0.842 337 V CB 0.638 32.035 31.823 -0.710 0.000 1.064 337 V HN 0.435 nan 8.190 nan 0.000 0.472 338 S N 2.305 117.934 115.700 -0.119 0.000 2.536 338 S HA 0.462 4.933 4.470 0.000 0.000 0.298 338 S C 0.385 175.052 174.600 0.111 0.000 1.083 338 S CA -0.642 57.567 58.200 0.014 0.000 0.995 338 S CB 1.955 65.210 63.200 0.091 0.000 1.058 338 S HN 0.698 nan 8.310 nan 0.000 0.488 339 D N 2.049 122.477 120.400 0.045 0.000 2.301 339 D HA 0.300 4.940 4.640 0.000 0.000 0.206 339 D C 0.772 176.912 176.300 -0.266 0.000 0.979 339 D CA 0.898 54.906 54.000 0.013 0.000 0.874 339 D CB 0.615 41.460 40.800 0.075 0.000 0.968 339 D HN 0.716 nan 8.370 nan 0.000 0.510 340 G N -0.096 108.252 108.800 -0.754 0.000 2.451 340 G HA2 0.476 4.436 3.960 0.000 0.000 0.292 340 G HA3 0.476 4.436 3.960 0.000 0.000 0.292 340 G C -1.927 171.913 174.900 -1.767 0.000 1.427 340 G CA -0.676 43.445 45.100 -1.632 0.000 0.792 340 G HN 0.068 nan 8.290 nan 0.000 0.498 341 I N -0.309 119.522 120.570 -1.231 0.000 2.802 341 I HA 0.842 5.012 4.170 0.000 0.000 0.298 341 I C -1.627 174.506 176.117 0.027 0.000 1.176 341 I CA -1.450 59.579 61.300 -0.451 0.000 1.025 341 I CB 2.211 40.151 38.000 -0.100 0.000 1.243 341 I HN 0.708 nan 8.210 nan 0.000 0.424 342 I N 6.682 127.377 120.570 0.209 0.000 2.569 342 I HA 0.874 5.045 4.170 0.000 0.000 0.290 342 I C -1.362 174.802 176.117 0.077 0.000 1.088 342 I CA -0.127 61.286 61.300 0.189 0.000 1.047 342 I CB 1.681 39.781 38.000 0.166 0.000 1.237 342 I HN 0.789 nan 8.210 nan 0.000 0.421 343 A N 7.362 130.118 122.820 -0.107 0.000 2.610 343 A HA 0.706 5.026 4.320 0.000 0.000 0.291 343 A C -2.684 174.674 177.584 -0.375 0.000 1.086 343 A CA -0.915 50.974 52.037 -0.248 0.000 0.677 343 A CB 1.298 19.989 19.000 -0.514 0.000 1.278 343 A HN 0.502 nan 8.150 nan 0.000 0.414 344 P HA 0.161 nan 4.420 nan 0.000 0.230 344 P C 0.717 177.903 177.300 -0.191 0.000 1.158 344 P CA 1.705 64.697 63.100 -0.179 0.000 0.769 344 P CB 0.349 32.065 31.700 0.027 0.000 0.807 345 G N -1.478 107.119 108.800 -0.338 0.000 2.355 345 G HA2 0.435 4.395 3.960 0.000 0.000 0.296 345 G HA3 0.435 4.395 3.960 0.000 0.000 0.296 345 G C -2.335 172.263 174.900 -0.503 0.000 1.507 345 G CA -0.722 44.219 45.100 -0.265 0.000 0.823 345 G HN -0.108 nan 8.290 nan 0.000 0.569 346 Y N 0.063 120.350 120.300 -0.021 0.000 2.477 346 Y HA 0.526 5.076 4.550 0.000 0.000 0.347 346 Y C 0.463 176.355 175.900 -0.013 0.000 0.981 346 Y CA -1.021 57.069 58.100 -0.017 0.000 1.033 346 Y CB 1.900 40.347 38.460 -0.022 0.000 1.245 346 Y HN 0.530 nan 8.280 nan 0.000 0.455 347 E N 1.704 121.976 120.200 0.121 0.000 2.392 347 E HA -0.026 4.324 4.350 0.000 0.000 0.264 347 E C 0.634 177.279 176.600 0.074 0.000 1.024 347 E CA -0.115 56.328 56.400 0.071 0.000 0.903 347 E CB 0.927 30.653 29.700 0.044 0.000 0.963 347 E HN 0.815 nan 8.360 nan 0.000 0.432 348 E N 2.266 122.494 120.200 0.046 0.000 2.208 348 E HA -0.319 4.032 4.350 0.000 0.000 0.202 348 E C 1.597 178.209 176.600 0.020 0.000 1.014 348 E CA 1.557 57.974 56.400 0.029 0.000 0.819 348 E CB 0.189 29.898 29.700 0.017 0.000 0.735 348 E HN 0.528 nan 8.360 nan 0.000 0.469 349 E N -0.636 119.577 120.200 0.022 0.000 2.033 349 E HA -0.120 4.230 4.350 0.000 0.000 0.189 349 E C 2.005 178.615 176.600 0.015 0.000 0.979 349 E CA 0.701 57.109 56.400 0.013 0.000 0.802 349 E CB -0.108 29.599 29.700 0.011 0.000 0.763 349 E HN 0.284 nan 8.360 nan 0.000 0.449 350 A N 1.233 124.076 122.820 0.038 0.000 1.986 350 A HA -0.205 4.116 4.320 0.000 0.000 0.220 350 A C 2.110 179.715 177.584 0.035 0.000 1.171 350 A CA 1.331 53.400 52.037 0.052 0.000 0.640 350 A CB -0.595 18.466 19.000 0.101 0.000 0.811 350 A HN 0.373 nan 8.150 nan 0.000 0.451 351 L N -0.260 120.976 121.223 0.021 0.000 2.072 351 L HA -0.076 4.264 4.340 0.000 0.000 0.205 351 L C 2.440 179.269 176.870 -0.070 0.000 1.079 351 L CA 2.797 57.592 54.840 -0.075 0.000 0.752 351 L CB -1.056 40.957 42.059 -0.078 0.000 0.906 351 L HN 0.376 nan 8.230 nan 0.000 0.436 352 T N -0.024 114.507 114.554 -0.038 0.000 2.759 352 T HA -0.176 4.175 4.350 0.000 0.000 0.269 352 T C 1.986 176.661 174.700 -0.041 0.000 1.042 352 T CA 2.109 64.187 62.100 -0.036 0.000 1.140 352 T CB -0.426 68.428 68.868 -0.023 0.000 0.864 352 T HN 0.342 nan 8.240 nan 0.000 0.455 353 I N 0.588 121.134 120.570 -0.039 0.000 2.202 353 I HA -0.090 4.080 4.170 0.000 0.000 0.242 353 I C 2.314 178.383 176.117 -0.081 0.000 1.091 353 I CA 1.157 62.426 61.300 -0.053 0.000 1.368 353 I CB -0.404 37.570 38.000 -0.043 0.000 1.058 353 I HN 0.174 nan 8.210 nan 0.000 0.410 354 L N -0.128 121.051 121.223 -0.074 0.000 2.056 354 L HA -0.163 4.178 4.340 0.000 0.000 0.207 354 L C 2.552 179.411 176.870 -0.019 0.000 1.078 354 L CA 1.072 55.867 54.840 -0.074 0.000 0.749 354 L CB -0.589 41.469 42.059 -0.001 0.000 0.901 354 L HN 0.144 nan 8.230 nan 0.000 0.433 355 S N -0.468 115.210 115.700 -0.037 0.000 2.493 355 S HA -0.142 4.329 4.470 0.000 0.000 0.243 355 S C 1.787 176.376 174.600 -0.018 0.000 0.991 355 S CA 1.095 59.280 58.200 -0.025 0.000 0.957 355 S CB -0.130 63.038 63.200 -0.053 0.000 0.756 355 S HN 0.367 nan 8.310 nan 0.000 0.521 356 K N 0.598 120.972 120.400 -0.044 0.000 2.352 356 K HA 0.135 4.455 4.320 0.000 0.000 0.194 356 K C 0.531 177.093 176.600 -0.063 0.000 1.038 356 K CA 0.185 56.444 56.287 -0.047 0.000 1.023 356 K CB 0.242 32.711 32.500 -0.051 0.000 0.840 356 K HN 0.271 nan 8.250 nan 0.000 0.519 357 K N 1.370 121.698 120.400 -0.120 0.000 2.285 357 K HA -0.034 4.287 4.320 0.000 0.000 0.255 357 K C -0.112 176.456 176.600 -0.054 0.000 1.000 357 K CA 0.400 56.583 56.287 -0.174 0.000 0.887 357 K CB 0.173 32.378 32.500 -0.492 0.000 0.997 357 K HN -0.084 nan 8.250 nan 0.000 0.510 358 K N 0.532 120.903 120.400 -0.049 0.000 3.415 358 K HA -0.340 3.980 4.320 0.000 0.000 0.271 358 K C 0.209 176.817 176.600 0.012 0.000 0.876 358 K CA 0.854 57.145 56.287 0.006 0.000 0.670 358 K CB -2.463 30.074 32.500 0.062 0.000 1.510 358 K HN 0.973 nan 8.250 nan 0.000 0.455 359 N N -1.882 116.816 118.700 -0.005 0.000 2.713 359 N HA -0.252 4.488 4.740 0.000 0.000 0.251 359 N C 1.129 176.640 175.510 0.001 0.000 1.117 359 N CA 1.658 54.707 53.050 -0.002 0.000 0.770 359 N CB -2.057 36.433 38.487 0.005 0.000 1.137 359 N HN 1.463 nan 8.380 nan 0.000 0.566 360 G N -2.207 106.596 108.800 0.005 0.000 2.163 360 G HA2 -0.155 3.805 3.960 0.000 0.000 0.213 360 G HA3 -0.155 3.805 3.960 0.000 0.000 0.213 360 G C 0.362 175.273 174.900 0.020 0.000 0.991 360 G CA 0.631 45.735 45.100 0.007 0.000 0.653 360 G HN 1.046 nan 8.290 nan 0.000 0.518 361 N N -0.237 118.485 118.700 0.036 0.000 2.238 361 N HA 0.147 4.887 4.740 0.000 0.000 0.222 361 N C 0.133 175.674 175.510 0.051 0.000 1.133 361 N CA -0.336 52.731 53.050 0.028 0.000 0.854 361 N CB 0.463 38.963 38.487 0.022 0.000 1.041 361 N HN 0.468 nan 8.380 nan 0.000 0.510 362 Y N 1.834 122.090 120.300 -0.074 0.000 2.632 362 Y HA -0.040 4.510 4.550 0.000 0.000 0.329 362 Y C 0.441 176.277 175.900 -0.106 0.000 1.174 362 Y CA -0.686 57.354 58.100 -0.099 0.000 1.469 362 Y CB 0.324 38.712 38.460 -0.121 0.000 1.242 362 Y HN 0.061 nan 8.280 nan 0.000 0.540 363 C N 7.806 126.769 119.300 -0.561 0.000 2.540 363 C HA 0.500 4.960 4.460 0.000 0.000 0.377 363 C C -0.507 174.147 174.990 -0.559 0.000 1.274 363 C CA -0.607 58.157 59.018 -0.423 0.000 1.718 363 C CB -2.056 25.553 27.740 -0.218 0.000 2.391 363 C HN 0.586 nan 8.230 nan 0.000 0.565 364 V N 8.654 128.375 119.914 -0.322 0.000 2.407 364 V HA 0.459 4.579 4.120 0.000 0.000 0.291 364 V C -0.170 175.827 176.094 -0.163 0.000 1.018 364 V CA -0.260 61.858 62.300 -0.304 0.000 0.842 364 V CB 1.260 32.846 31.823 -0.394 0.000 0.996 364 V HN 0.715 nan 8.190 nan 0.000 0.426 365 L N 4.310 125.519 121.223 -0.022 0.000 2.346 365 L HA 0.662 5.003 4.340 0.000 0.000 0.274 365 L C -0.333 176.594 176.870 0.095 0.000 1.007 365 L CA -0.532 54.310 54.840 0.004 0.000 0.818 365 L CB 2.037 44.086 42.059 -0.016 0.000 1.284 365 L HN 0.579 nan 8.230 nan 0.000 0.424 366 Q N 2.851 122.664 119.800 0.021 0.000 2.333 366 Q HA 0.528 4.868 4.340 0.000 0.000 0.265 366 Q C -1.142 174.726 176.000 -0.220 0.000 0.989 366 Q CA -0.844 54.952 55.803 -0.012 0.000 0.842 366 Q CB 2.001 30.769 28.738 0.050 0.000 1.262 366 Q HN 0.588 nan 8.270 nan 0.000 0.451 367 M N 3.687 123.033 119.600 -0.425 0.000 2.300 367 M HA 0.251 4.731 4.480 0.000 0.000 0.348 367 M C -0.978 175.046 176.300 -0.461 0.000 1.151 367 M CA -0.417 54.504 55.300 -0.633 0.000 1.046 367 M CB 1.396 33.185 32.600 -1.352 0.000 1.647 367 M HN 0.520 nan 8.290 nan 0.000 0.451 368 D N 3.908 124.131 120.400 -0.295 0.000 2.338 368 D HA 0.163 4.803 4.640 0.000 0.000 0.255 368 D C 0.691 176.995 176.300 0.007 0.000 1.237 368 D CA 0.576 54.512 54.000 -0.107 0.000 0.883 368 D CB 1.469 42.246 40.800 -0.040 0.000 1.087 368 D HN 0.845 nan 8.370 nan 0.000 0.485 369 Q N 2.414 122.261 119.800 0.077 0.000 2.226 369 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 369 Q C 1.800 177.944 176.000 0.240 0.000 0.975 369 Q CA 1.854 57.820 55.803 0.271 0.000 0.866 369 Q CB -0.688 28.184 28.738 0.224 0.000 0.915 369 Q HN 0.615 nan 8.270 nan 0.000 0.440 370 S N -1.598 114.197 115.700 0.157 0.000 2.622 370 S HA 0.330 4.800 4.470 0.000 0.000 0.236 370 S C -0.024 174.658 174.600 0.138 0.000 0.956 370 S CA -0.542 57.731 58.200 0.122 0.000 0.971 370 S CB -0.648 62.597 63.200 0.075 0.000 0.782 370 S HN 0.604 nan 8.310 nan 0.000 0.468 371 Y N 2.052 122.394 120.300 0.070 0.000 2.327 371 Y HA 0.536 5.087 4.550 0.000 0.000 0.336 371 Y C -0.132 175.811 175.900 0.071 0.000 1.035 371 Y CA -0.406 57.724 58.100 0.051 0.000 1.165 371 Y CB 0.339 38.816 38.460 0.027 0.000 1.181 371 Y HN 0.257 nan 8.280 nan 0.000 0.494 372 K N 7.627 127.608 120.400 -0.699 0.000 2.397 372 K HA 0.620 4.940 4.320 0.000 0.000 0.253 372 K C -3.049 173.060 176.600 -0.819 0.000 0.932 372 K CA -1.756 54.188 56.287 -0.572 0.000 0.795 372 K CB 0.662 33.016 32.500 -0.245 0.000 1.159 372 K HN 0.676 nan 8.250 nan 0.000 0.424 373 P HA 0.326 nan 4.420 nan 0.000 0.275 373 P C -1.064 176.148 177.300 -0.147 0.000 1.266 373 P CA -0.307 62.619 63.100 -0.290 0.000 0.793 373 P CB 0.592 32.264 31.700 -0.047 0.000 1.074 374 D N -0.120 120.245 120.400 -0.059 0.000 2.312 374 D HA 0.083 4.723 4.640 0.000 0.000 0.248 374 D C 1.234 177.522 176.300 -0.020 0.000 1.086 374 D CA -0.299 53.679 54.000 -0.036 0.000 0.948 374 D CB 0.778 41.572 40.800 -0.011 0.000 1.162 374 D HN 0.416 nan 8.370 nan 0.000 0.446 375 E N 0.007 120.196 120.200 -0.018 0.000 2.204 375 E HA -0.100 4.250 4.350 0.000 0.000 0.195 375 E C -0.022 176.580 176.600 0.003 0.000 0.990 375 E CA 0.648 57.043 56.400 -0.010 0.000 0.821 375 E CB 0.270 29.962 29.700 -0.013 0.000 0.750 375 E HN 0.286 nan 8.360 nan 0.000 0.477 376 N N 1.439 120.142 118.700 0.005 0.000 2.479 376 N HA 0.069 4.809 4.740 0.000 0.000 0.285 376 N C -0.943 174.579 175.510 0.021 0.000 1.075 376 N CA 0.126 53.184 53.050 0.013 0.000 0.967 376 N CB 1.373 39.865 38.487 0.009 0.000 1.137 376 N HN 0.150 nan 8.380 nan 0.000 0.472 377 E N -0.516 119.701 120.200 0.029 0.000 2.274 377 E HA 0.412 4.762 4.350 0.000 0.000 0.269 377 E C -0.912 175.715 176.600 0.044 0.000 0.891 377 E CA -0.966 55.456 56.400 0.036 0.000 0.784 377 E CB 1.185 30.914 29.700 0.048 0.000 1.225 377 E HN 0.197 nan 8.360 nan 0.000 0.412 378 V N 0.932 120.870 119.914 0.040 0.000 2.630 378 V HA 0.782 4.902 4.120 0.000 0.000 0.305 378 V C -0.301 175.841 176.094 0.080 0.000 1.046 378 V CA -0.882 61.453 62.300 0.059 0.000 0.934 378 V CB 1.392 33.237 31.823 0.036 0.000 1.003 378 V HN 0.924 nan 8.190 nan 0.000 0.451 379 R N 1.218 121.787 120.500 0.115 0.000 2.651 379 R HA 0.629 4.970 4.340 0.000 0.000 0.278 379 R C -1.113 175.287 176.300 0.166 0.000 1.010 379 R CA -0.454 55.722 56.100 0.127 0.000 0.896 379 R CB 1.894 32.255 30.300 0.103 0.000 1.211 379 R HN 0.648 nan 8.270 nan 0.000 0.456 380 T N 3.797 118.454 114.554 0.171 0.000 2.771 380 T HA 0.391 4.741 4.350 0.000 0.000 0.291 380 T C -0.719 174.035 174.700 0.089 0.000 0.954 380 T CA -0.443 61.741 62.100 0.141 0.000 1.045 380 T CB 0.812 69.770 68.868 0.150 0.000 0.917 380 T HN 0.441 nan 8.240 nan 0.000 0.484 381 L N 4.617 125.876 121.223 0.060 0.000 2.409 381 L HA 0.550 4.890 4.340 0.000 0.000 0.272 381 L C -0.157 176.810 176.870 0.162 0.000 0.980 381 L CA -0.698 54.197 54.840 0.092 0.000 0.826 381 L CB 0.949 43.052 42.059 0.073 0.000 1.268 381 L HN 0.653 nan 8.230 nan 0.000 0.407 382 F N 5.546 125.475 119.950 -0.036 0.000 3.056 382 F HA -0.175 4.352 4.527 0.000 0.000 0.266 382 F C 1.346 177.108 175.800 -0.063 0.000 0.957 382 F CA 1.631 59.607 58.000 -0.041 0.000 0.894 382 F CB -1.098 37.880 39.000 -0.037 0.000 0.832 382 F HN 0.997 nan 8.300 nan 0.000 0.745 383 G N -0.493 108.283 108.800 -0.041 0.000 2.234 383 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 383 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 383 G C 0.423 175.132 174.900 -0.318 0.000 0.987 383 G CA 0.289 45.281 45.100 -0.179 0.000 0.625 383 G HN 0.697 nan 8.290 nan 0.000 0.532 384 L N 0.818 121.881 121.223 -0.267 0.000 2.387 384 L HA 0.632 4.972 4.340 0.000 0.000 0.266 384 L C 0.385 177.006 176.870 -0.415 0.000 1.059 384 L CA -1.278 53.359 54.840 -0.338 0.000 0.801 384 L CB 0.964 42.955 42.059 -0.115 0.000 1.223 384 L HN 0.075 nan 8.230 nan 0.000 0.456 385 H N 2.268 121.361 119.070 0.038 0.000 2.469 385 H HA 0.495 5.051 4.556 0.000 0.000 0.342 385 H C -0.771 174.582 175.328 0.042 0.000 1.115 385 H CA -0.536 55.538 56.048 0.042 0.000 1.204 385 H CB 2.094 31.878 29.762 0.038 0.000 1.492 385 H HN 0.316 nan 8.280 nan 0.000 0.499 386 L N 2.341 123.662 121.223 0.164 0.000 2.316 386 L HA 0.233 4.573 4.340 0.000 0.000 0.280 386 L C 0.394 177.324 176.870 0.100 0.000 1.006 386 L CA -0.417 54.488 54.840 0.108 0.000 0.836 386 L CB 1.605 43.714 42.059 0.084 0.000 1.221 386 L HN 0.427 nan 8.230 nan 0.000 0.418 387 S N 3.792 119.541 115.700 0.082 0.000 2.608 387 S HA 0.768 5.238 4.470 0.000 0.000 0.291 387 S C -0.760 173.870 174.600 0.051 0.000 1.146 387 S CA -0.320 57.916 58.200 0.060 0.000 1.043 387 S CB 1.460 64.689 63.200 0.047 0.000 1.037 387 S HN 0.708 nan 8.310 nan 0.000 0.520 388 Q N -0.101 119.724 119.800 0.043 0.000 2.776 388 Q HA 0.570 4.911 4.340 0.000 0.000 0.289 388 Q C -1.506 174.513 176.000 0.031 0.000 0.912 388 Q CA -1.202 54.624 55.803 0.038 0.000 0.789 388 Q CB 0.284 29.051 28.738 0.048 0.000 1.498 388 Q HN 0.664 nan 8.270 nan 0.000 0.408 389 K N 1.572 121.986 120.400 0.023 0.000 2.205 389 K HA 0.488 4.808 4.320 0.000 0.000 0.279 389 K C -0.040 176.573 176.600 0.021 0.000 1.027 389 K CA -0.086 56.210 56.287 0.016 0.000 0.932 389 K CB 0.543 33.046 32.500 0.005 0.000 1.032 389 K HN 0.763 nan 8.250 nan 0.000 0.466 390 R N 1.168 121.682 120.500 0.023 0.000 2.784 390 R HA 0.059 4.399 4.340 0.000 0.000 0.266 390 R C -0.206 176.101 176.300 0.011 0.000 1.044 390 R CA -0.640 55.479 56.100 0.032 0.000 1.151 390 R CB 0.376 30.700 30.300 0.041 0.000 1.037 390 R HN 0.605 nan 8.270 nan 0.000 0.478 391 N N 1.418 120.120 118.700 0.003 0.000 2.402 391 N HA -0.008 4.732 4.740 0.000 0.000 0.259 391 N C -0.869 174.615 175.510 -0.044 0.000 1.167 391 N CA -0.001 53.025 53.050 -0.040 0.000 0.949 391 N CB 0.219 38.650 38.487 -0.093 0.000 1.212 391 N HN 0.517 nan 8.380 nan 0.000 0.493 392 N N 1.414 120.092 118.700 -0.036 0.000 2.238 392 N HA 0.099 4.839 4.740 0.000 0.000 0.222 392 N C 0.439 175.922 175.510 -0.045 0.000 1.133 392 N CA -0.169 52.863 53.050 -0.030 0.000 0.854 392 N CB 0.461 38.934 38.487 -0.023 0.000 1.041 392 N HN 0.500 nan 8.380 nan 0.000 0.510 393 G N 0.603 109.363 108.800 -0.066 0.000 2.321 393 G HA2 0.148 4.108 3.960 0.000 0.000 0.237 393 G HA3 0.148 4.108 3.960 0.000 0.000 0.237 393 G C 0.235 175.093 174.900 -0.069 0.000 1.282 393 G CA 0.016 45.069 45.100 -0.079 0.000 0.886 393 G HN -0.011 nan 8.290 nan 0.000 0.528 394 V N 2.725 122.596 119.914 -0.071 0.000 2.509 394 V HA 0.319 4.440 4.120 0.000 0.000 0.284 394 V C 0.291 176.340 176.094 -0.075 0.000 1.047 394 V CA -0.525 61.740 62.300 -0.059 0.000 0.952 394 V CB 1.610 33.401 31.823 -0.053 0.000 0.988 394 V HN 0.514 nan 8.190 nan 0.000 0.469 395 V N 5.140 125.031 119.914 -0.038 0.000 2.409 395 V HA 0.680 4.800 4.120 0.000 0.000 0.291 395 V C -0.518 175.596 176.094 0.032 0.000 1.020 395 V CA -0.413 61.875 62.300 -0.020 0.000 0.848 395 V CB 1.380 33.228 31.823 0.043 0.000 0.990 395 V HN 1.140 nan 8.190 nan 0.000 0.430 396 D N 3.679 124.106 120.400 0.044 0.000 2.970 396 D HA 0.407 5.048 4.640 0.000 0.000 0.344 396 D C 0.861 177.280 176.300 0.199 0.000 1.365 396 D CA -0.035 54.024 54.000 0.098 0.000 0.910 396 D CB 1.161 41.978 40.800 0.027 0.000 1.445 396 D HN 0.255 nan 8.370 nan 0.000 0.532 397 K N -0.048 120.447 120.400 0.158 0.000 2.148 397 K HA -0.043 4.278 4.320 0.000 0.000 0.204 397 K C 2.011 178.705 176.600 0.157 0.000 1.050 397 K CA 2.161 58.568 56.287 0.200 0.000 0.942 397 K CB -1.140 31.417 32.500 0.095 0.000 0.724 397 K HN 0.389 nan 8.250 nan 0.000 0.446 398 S N 0.354 116.081 115.700 0.045 0.000 2.370 398 S HA -0.150 4.320 4.470 0.000 0.000 0.226 398 S C 2.066 176.613 174.600 -0.088 0.000 1.033 398 S CA 1.511 59.703 58.200 -0.013 0.000 1.011 398 S CB -0.364 62.815 63.200 -0.035 0.000 0.852 398 S HN 0.547 nan 8.310 nan 0.000 0.457 399 L N 0.693 121.771 121.223 -0.241 0.000 2.081 399 L HA -0.027 4.314 4.340 0.000 0.000 0.212 399 L C 1.514 178.061 176.870 -0.538 0.000 1.080 399 L CA 1.984 56.526 54.840 -0.497 0.000 0.754 399 L CB -0.811 40.749 42.059 -0.831 0.000 0.893 399 L HN 0.447 nan 8.230 nan 0.000 0.433 400 F N -1.020 118.926 119.950 -0.006 0.000 2.797 400 F HA 0.105 4.632 4.527 0.000 0.000 0.302 400 F C 2.495 178.296 175.800 0.002 0.000 1.130 400 F CA 0.512 58.513 58.000 0.000 0.000 1.387 400 F CB -1.158 37.837 39.000 -0.008 0.000 1.107 400 F HN 0.210 nan 8.300 nan 0.000 0.577 401 S N 0.557 116.321 115.700 0.106 0.000 2.365 401 S HA -0.301 4.169 4.470 0.000 0.000 0.225 401 S C 1.348 175.981 174.600 0.055 0.000 1.039 401 S CA 1.392 59.633 58.200 0.070 0.000 1.033 401 S CB -0.981 62.237 63.200 0.031 0.000 0.887 401 S HN 0.400 nan 8.310 nan 0.000 0.447 402 N N 2.067 120.791 118.700 0.040 0.000 2.670 402 N HA 0.117 4.857 4.740 0.000 0.000 0.296 402 N C -1.090 174.449 175.510 0.049 0.000 1.216 402 N CA -0.018 53.055 53.050 0.039 0.000 1.123 402 N CB -0.399 38.110 38.487 0.036 0.000 1.459 402 N HN 0.272 nan 8.380 nan 0.000 0.509 403 V N 3.190 123.127 119.914 0.037 0.000 2.408 403 V HA 0.045 4.166 4.120 0.000 0.000 0.267 403 V C 1.176 177.258 176.094 -0.021 0.000 1.047 403 V CA -0.307 62.005 62.300 0.019 0.000 0.937 403 V CB 1.226 33.066 31.823 0.028 0.000 0.999 403 V HN 0.373 nan 8.190 nan 0.000 0.472 404 V N 4.965 124.831 119.914 -0.080 0.000 3.649 404 V HA 0.037 4.157 4.120 0.000 0.000 0.275 404 V C 1.343 177.370 176.094 -0.111 0.000 1.281 404 V CA 1.060 63.290 62.300 -0.116 0.000 1.143 404 V CB 0.047 31.728 31.823 -0.236 0.000 0.892 404 V HN 1.051 nan 8.190 nan 0.000 0.441 405 T N -1.700 112.799 114.554 -0.091 0.000 2.788 405 T HA 0.355 4.705 4.350 0.000 0.000 0.280 405 T C 0.960 175.633 174.700 -0.046 0.000 0.984 405 T CA 0.148 62.205 62.100 -0.072 0.000 0.972 405 T CB 0.957 69.788 68.868 -0.061 0.000 1.039 405 T HN 0.301 nan 8.240 nan 0.000 0.530 406 K N 0.156 120.532 120.400 -0.041 0.000 2.790 406 K HA 0.217 4.537 4.320 0.000 0.000 0.229 406 K C 0.481 177.067 176.600 -0.024 0.000 1.040 406 K CA -0.045 56.224 56.287 -0.030 0.000 1.211 406 K CB -1.215 31.267 32.500 -0.030 0.000 1.002 406 K HN 0.800 nan 8.250 nan 0.000 0.479 407 N N 0.364 119.051 118.700 -0.021 0.000 3.151 407 N HA 0.014 4.754 4.740 0.000 0.000 0.219 407 N C -0.014 175.496 175.510 -0.000 0.000 1.434 407 N CA -0.381 52.662 53.050 -0.012 0.000 0.767 407 N CB 0.485 38.961 38.487 -0.018 0.000 1.564 407 N HN 0.230 nan 8.380 nan 0.000 0.612 408 K N -0.797 119.605 120.400 0.003 0.000 2.569 408 K HA 0.101 4.421 4.320 0.000 0.000 0.193 408 K C 0.140 176.754 176.600 0.023 0.000 1.026 408 K CA 0.536 56.831 56.287 0.014 0.000 1.093 408 K CB -0.578 31.928 32.500 0.011 0.000 0.849 408 K HN 0.540 nan 8.250 nan 0.000 0.509 409 D N 2.247 122.661 120.400 0.024 0.000 2.489 409 D HA 0.202 4.842 4.640 0.000 0.000 0.237 409 D C -0.652 175.681 176.300 0.055 0.000 1.212 409 D CA -0.212 53.806 54.000 0.030 0.000 1.058 409 D CB -0.206 40.609 40.800 0.024 0.000 1.098 409 D HN 0.026 nan 8.370 nan 0.000 0.509 410 L N 2.820 124.065 121.223 0.037 0.000 2.265 410 L HA 0.454 4.794 4.340 0.000 0.000 0.289 410 L C -2.058 174.783 176.870 -0.048 0.000 1.033 410 L CA -1.928 52.924 54.840 0.020 0.000 0.814 410 L CB 1.620 43.677 42.059 -0.003 0.000 1.203 410 L HN 0.214 nan 8.230 nan 0.000 0.423 411 P HA 0.101 nan 4.420 nan 0.000 0.270 411 P C 0.309 177.509 177.300 -0.167 0.000 1.227 411 P CA -0.283 62.751 63.100 -0.111 0.000 0.788 411 P CB 0.701 32.332 31.700 -0.114 0.000 0.926 412 E N 0.071 120.200 120.200 -0.119 0.000 2.112 412 E HA -0.103 4.247 4.350 0.000 0.000 0.190 412 E C 1.732 178.243 176.600 -0.148 0.000 0.979 412 E CA 1.366 57.696 56.400 -0.117 0.000 0.814 412 E CB -0.616 29.042 29.700 -0.070 0.000 0.762 412 E HN 0.510 nan 8.360 nan 0.000 0.460 413 S N -0.230 115.380 115.700 -0.149 0.000 2.607 413 S HA 0.134 4.604 4.470 0.000 0.000 0.224 413 S C 1.756 176.211 174.600 -0.242 0.000 0.969 413 S CA 0.704 58.815 58.200 -0.148 0.000 0.927 413 S CB 0.225 63.366 63.200 -0.099 0.000 0.772 413 S HN 0.174 nan 8.310 nan 0.000 0.533 414 A N 1.129 123.726 122.820 -0.372 0.000 2.014 414 A HA 0.435 4.755 4.320 0.000 0.000 0.210 414 A C 2.028 179.326 177.584 -0.477 0.000 1.188 414 A CA 0.239 51.913 52.037 -0.606 0.000 0.731 414 A CB -0.540 17.777 19.000 -1.139 0.000 0.858 414 A HN 0.511 nan 8.150 nan 0.000 0.464 415 L N -0.347 120.649 121.223 -0.377 0.000 2.093 415 L HA -0.113 4.227 4.340 0.000 0.000 0.208 415 L C 2.698 179.357 176.870 -0.351 0.000 1.085 415 L CA 1.618 56.222 54.840 -0.393 0.000 0.755 415 L CB -0.302 41.615 42.059 -0.235 0.000 0.904 415 L HN 0.522 nan 8.230 nan 0.000 0.435 416 R N -0.259 120.100 120.500 -0.235 0.000 2.115 416 R HA -0.172 4.168 4.340 0.000 0.000 0.230 416 R C 1.542 177.744 176.300 -0.163 0.000 1.111 416 R CA 1.731 57.735 56.100 -0.159 0.000 0.976 416 R CB -0.100 30.134 30.300 -0.110 0.000 0.870 416 R HN 0.401 nan 8.270 nan 0.000 0.445 417 D N 0.440 120.718 120.400 -0.204 0.000 2.234 417 D HA -0.064 4.576 4.640 0.000 0.000 0.205 417 D C 1.930 178.120 176.300 -0.184 0.000 0.962 417 D CA 0.691 54.592 54.000 -0.165 0.000 0.855 417 D CB 0.136 40.841 40.800 -0.159 0.000 0.951 417 D HN 0.293 nan 8.370 nan 0.000 0.500 418 L N 0.421 121.455 121.223 -0.316 0.000 2.131 418 L HA 0.001 4.341 4.340 0.000 0.000 0.206 418 L C 2.455 179.171 176.870 -0.257 0.000 1.087 418 L CA 0.460 55.069 54.840 -0.386 0.000 0.767 418 L CB -0.060 41.506 42.059 -0.821 0.000 0.917 418 L HN -0.036 nan 8.230 nan 0.000 0.441 419 I N -0.872 119.551 120.570 -0.245 0.000 2.315 419 I HA -0.228 3.942 4.170 0.000 0.000 0.248 419 I C 2.382 178.529 176.117 0.049 0.000 1.117 419 I CA 0.891 62.214 61.300 0.038 0.000 1.404 419 I CB -0.099 37.923 38.000 0.036 0.000 1.071 419 I HN 0.039 nan 8.210 nan 0.000 0.419 420 V N 1.052 120.959 119.914 -0.011 0.000 2.307 420 V HA -0.243 3.878 4.120 0.000 0.000 0.245 420 V C 2.701 178.812 176.094 0.029 0.000 1.045 420 V CA 1.962 64.266 62.300 0.008 0.000 1.024 420 V CB -0.951 30.862 31.823 -0.017 0.000 0.651 420 V HN 0.471 nan 8.190 nan 0.000 0.449 421 A N -0.523 122.303 122.820 0.009 0.000 1.969 421 A HA -0.190 4.131 4.320 0.000 0.000 0.218 421 A C 2.349 179.969 177.584 0.061 0.000 1.169 421 A CA 2.305 54.358 52.037 0.026 0.000 0.635 421 A CB -0.768 18.231 19.000 -0.002 0.000 0.810 421 A HN 0.505 nan 8.150 nan 0.000 0.445 422 T N -0.140 114.471 114.554 0.096 0.000 2.942 422 T HA 0.066 4.416 4.350 0.000 0.000 0.265 422 T C 1.677 176.428 174.700 0.086 0.000 1.062 422 T CA 1.123 63.294 62.100 0.118 0.000 1.139 422 T CB -0.251 68.758 68.868 0.235 0.000 0.883 422 T HN 0.432 nan 8.240 nan 0.000 0.468 423 I N 1.046 121.680 120.570 0.106 0.000 2.617 423 I HA -0.019 4.151 4.170 0.000 0.000 0.256 423 I C 2.751 178.983 176.117 0.192 0.000 1.167 423 I CA 0.451 61.834 61.300 0.139 0.000 1.469 423 I CB -0.317 37.760 38.000 0.129 0.000 1.098 423 I HN 0.176 nan 8.210 nan 0.000 0.436 424 A N 1.113 124.017 122.820 0.139 0.000 1.841 424 A HA -0.174 4.146 4.320 0.000 0.000 0.214 424 A C 2.429 180.089 177.584 0.127 0.000 1.195 424 A CA 2.059 54.185 52.037 0.148 0.000 0.611 424 A CB -1.122 17.934 19.000 0.094 0.000 0.835 424 A HN 0.295 nan 8.150 nan 0.000 0.443 425 V N -1.100 118.858 119.914 0.074 0.000 2.392 425 V HA -0.290 3.831 4.120 0.000 0.000 0.249 425 V C 2.217 178.303 176.094 -0.014 0.000 1.059 425 V CA 2.621 64.946 62.300 0.042 0.000 1.051 425 V CB -1.110 30.730 31.823 0.028 0.000 0.658 425 V HN 0.587 nan 8.190 nan 0.000 0.455 426 K N -0.424 119.932 120.400 -0.074 0.000 2.160 426 K HA -0.183 4.137 4.320 0.000 0.000 0.206 426 K C 1.313 177.542 176.600 -0.618 0.000 1.047 426 K CA 2.071 58.175 56.287 -0.305 0.000 0.930 426 K CB -0.214 32.080 32.500 -0.344 0.000 0.720 426 K HN 0.676 nan 8.250 nan 0.000 0.450 427 Y N 0.268 120.510 120.300 -0.096 0.000 2.720 427 Y HA 0.200 4.750 4.550 0.000 0.000 0.277 427 Y C -0.261 175.734 175.900 0.158 0.000 1.144 427 Y CA -0.352 57.687 58.100 -0.102 0.000 1.221 427 Y CB 0.971 39.488 38.460 0.095 0.000 1.163 427 Y HN -0.168 nan 8.280 nan 0.000 0.537 428 T N 0.869 115.538 114.554 0.191 0.000 2.895 428 T HA 0.292 4.642 4.350 0.000 0.000 0.283 428 T C -0.217 174.598 174.700 0.192 0.000 1.014 428 T CA -0.941 61.259 62.100 0.168 0.000 1.037 428 T CB 1.429 70.345 68.868 0.080 0.000 1.006 428 T HN -0.089 nan 8.240 nan 0.000 0.468 429 Q N 1.641 121.512 119.800 0.118 0.000 2.314 429 Q HA 0.339 4.679 4.340 0.000 0.000 0.258 429 Q C 0.089 176.062 176.000 -0.044 0.000 0.954 429 Q CA -0.059 55.749 55.803 0.009 0.000 0.890 429 Q CB 0.858 29.624 28.738 0.046 0.000 1.210 429 Q HN 0.614 nan 8.270 nan 0.000 0.410 430 S N 2.115 117.673 115.700 -0.237 0.000 2.603 430 S HA 0.208 4.678 4.470 0.000 0.000 0.268 430 S C 0.412 174.991 174.600 -0.035 0.000 1.317 430 S CA -0.707 57.373 58.200 -0.200 0.000 1.012 430 S CB 0.524 63.415 63.200 -0.516 0.000 0.926 430 S HN 0.438 nan 8.310 nan 0.000 0.539 431 N N 1.816 120.492 118.700 -0.040 0.000 2.508 431 N HA 0.253 4.993 4.740 0.000 0.000 0.264 431 N C -0.332 175.188 175.510 0.017 0.000 1.216 431 N CA 0.128 53.152 53.050 -0.044 0.000 0.943 431 N CB 0.949 39.435 38.487 -0.001 0.000 1.113 431 N HN 0.723 nan 8.380 nan 0.000 0.447 432 S N -0.315 115.410 115.700 0.041 0.000 2.546 432 S HA 0.736 5.206 4.470 0.000 0.000 0.274 432 S C -0.840 173.801 174.600 0.069 0.000 1.121 432 S CA -0.750 57.486 58.200 0.059 0.000 0.887 432 S CB 1.605 64.837 63.200 0.052 0.000 1.094 432 S HN 0.160 nan 8.310 nan 0.000 0.474 433 V N 0.791 120.764 119.914 0.098 0.000 2.971 433 V HA 0.751 4.872 4.120 0.000 0.000 0.309 433 V C -0.834 175.345 176.094 0.142 0.000 1.130 433 V CA -0.679 61.690 62.300 0.116 0.000 0.964 433 V CB 1.813 33.743 31.823 0.178 0.000 1.029 433 V HN 1.277 nan 8.190 nan 0.000 0.427 434 C N 4.252 123.616 119.300 0.107 0.000 2.609 434 C HA 0.759 5.219 4.460 0.000 0.000 0.313 434 C C -1.428 173.615 174.990 0.088 0.000 1.175 434 C CA -0.592 58.506 59.018 0.134 0.000 1.434 434 C CB 0.881 28.669 27.740 0.080 0.000 2.005 434 C HN 0.780 nan 8.230 nan 0.000 0.471 435 Y N 3.528 123.821 120.300 -0.012 0.000 2.328 435 Y HA 0.645 5.195 4.550 0.000 0.000 0.337 435 Y C 0.627 176.471 175.900 -0.094 0.000 1.008 435 Y CA 0.026 58.101 58.100 -0.041 0.000 1.129 435 Y CB 1.548 39.977 38.460 -0.053 0.000 1.185 435 Y HN 0.961 nan 8.280 nan 0.000 0.476 436 A N 4.068 126.899 122.820 0.017 0.000 2.435 436 A HA 0.874 5.194 4.320 0.000 0.000 0.304 436 A C -1.173 176.368 177.584 -0.071 0.000 1.064 436 A CA -0.884 51.120 52.037 -0.056 0.000 0.727 436 A CB 1.875 20.843 19.000 -0.053 0.000 1.284 436 A HN 0.676 nan 8.150 nan 0.000 0.415 437 K N 1.634 121.970 120.400 -0.107 0.000 2.570 437 K HA 0.302 4.622 4.320 0.000 0.000 0.256 437 K C -1.077 175.505 176.600 -0.030 0.000 0.939 437 K CA -0.589 55.660 56.287 -0.065 0.000 0.833 437 K CB 0.868 33.337 32.500 -0.051 0.000 1.318 437 K HN 0.783 nan 8.250 nan 0.000 0.433 438 N N 2.346 121.045 118.700 -0.002 0.000 2.671 438 N HA -0.188 4.552 4.740 0.000 0.000 0.261 438 N C 0.386 175.912 175.510 0.026 0.000 1.053 438 N CA 1.538 54.608 53.050 0.034 0.000 0.732 438 N CB -1.064 37.488 38.487 0.109 0.000 0.887 438 N HN 1.112 nan 8.380 nan 0.000 0.546 439 G N -0.344 108.450 108.800 -0.010 0.000 2.200 439 G HA2 -0.346 3.615 3.960 0.000 0.000 0.267 439 G HA3 -0.346 3.615 3.960 0.000 0.000 0.267 439 G C 0.007 174.907 174.900 -0.002 0.000 0.993 439 G CA 1.526 46.623 45.100 -0.006 0.000 0.701 439 G HN 0.956 nan 8.290 nan 0.000 0.524 440 Q N -1.347 118.438 119.800 -0.024 0.000 2.456 440 Q HA 0.725 5.066 4.340 0.000 0.000 0.284 440 Q C -0.704 175.226 176.000 -0.116 0.000 1.061 440 Q CA -1.127 54.649 55.803 -0.044 0.000 0.799 440 Q CB 2.125 30.853 28.738 -0.017 0.000 1.445 440 Q HN 0.316 nan 8.270 nan 0.000 0.411 441 V N 3.160 123.011 119.914 -0.105 0.000 2.686 441 V HA 0.275 4.396 4.120 0.000 0.000 0.295 441 V C 0.777 176.698 176.094 -0.289 0.000 1.057 441 V CA -0.090 62.135 62.300 -0.125 0.000 1.012 441 V CB 1.109 32.907 31.823 -0.041 0.000 1.006 441 V HN 0.878 nan 8.190 nan 0.000 0.477 442 I N -0.046 120.326 120.570 -0.331 0.000 4.442 442 I HA 0.679 4.849 4.170 0.000 0.000 0.331 442 I C 0.590 176.575 176.117 -0.221 0.000 1.364 442 I CA -0.020 60.931 61.300 -0.581 0.000 1.207 442 I CB 0.998 38.374 38.000 -1.039 0.000 1.298 442 I HN 0.640 nan 8.210 nan 0.000 0.463 443 G N 2.221 110.975 108.800 -0.077 0.000 2.505 443 G HA2 0.563 4.524 3.960 0.000 0.000 0.292 443 G HA3 0.563 4.524 3.960 0.000 0.000 0.292 443 G C -1.968 172.982 174.900 0.084 0.000 1.332 443 G CA -0.295 44.782 45.100 -0.037 0.000 1.286 443 G HN 0.076 nan 8.290 nan 0.000 0.606 444 I N 2.747 123.357 120.570 0.066 0.000 2.563 444 I HA 0.607 4.777 4.170 0.000 0.000 0.276 444 I C 0.494 176.661 176.117 0.083 0.000 1.074 444 I CA -0.578 60.777 61.300 0.091 0.000 1.124 444 I CB 1.228 39.260 38.000 0.053 0.000 1.225 444 I HN 0.581 nan 8.210 nan 0.000 0.482 445 G N 5.695 114.563 108.800 0.112 0.000 2.380 445 G HA2 0.653 4.613 3.960 0.000 0.000 0.262 445 G HA3 0.653 4.613 3.960 0.000 0.000 0.262 445 G C -0.625 174.326 174.900 0.084 0.000 1.243 445 G CA 0.127 45.285 45.100 0.097 0.000 0.865 445 G HN 0.878 nan 8.290 nan 0.000 0.513 446 A N 1.246 124.104 122.820 0.064 0.000 2.515 446 A HA 0.830 5.151 4.320 0.000 0.000 0.296 446 A C 0.850 178.462 177.584 0.046 0.000 1.094 446 A CA 0.110 52.178 52.037 0.053 0.000 0.718 446 A CB 1.192 20.218 19.000 0.043 0.000 1.307 446 A HN 2.451 nan 8.150 nan 0.000 0.408 447 G N 0.789 109.614 108.800 0.040 0.000 2.390 447 G HA2 -0.173 3.787 3.960 0.000 0.000 0.299 447 G HA3 -0.173 3.787 3.960 0.000 0.000 0.299 447 G C 0.065 174.987 174.900 0.037 0.000 1.002 447 G CA 0.676 45.802 45.100 0.043 0.000 0.979 447 G HN 0.736 nan 8.290 nan 0.000 0.513 448 Q N -1.224 118.604 119.800 0.046 0.000 2.221 448 Q HA 0.445 4.786 4.340 0.000 0.000 0.242 448 Q C 1.134 177.171 176.000 0.061 0.000 0.940 448 Q CA -0.589 55.251 55.803 0.060 0.000 0.896 448 Q CB 0.801 29.601 28.738 0.104 0.000 1.226 448 Q HN 0.369 nan 8.270 nan 0.000 0.463 449 Q N 0.028 119.878 119.800 0.083 0.000 2.466 449 Q HA 0.067 4.407 4.340 0.000 0.000 0.210 449 Q C -0.237 175.818 176.000 0.091 0.000 0.961 449 Q CA 0.037 55.882 55.803 0.071 0.000 0.953 449 Q CB 0.299 29.084 28.738 0.077 0.000 1.011 449 Q HN 0.579 nan 8.270 nan 0.000 0.516 450 S N -2.876 112.896 115.700 0.121 0.000 2.552 450 S HA 0.530 5.000 4.470 0.000 0.000 0.272 450 S C 0.024 174.685 174.600 0.101 0.000 1.150 450 S CA -1.044 57.207 58.200 0.085 0.000 0.849 450 S CB 1.690 64.897 63.200 0.012 0.000 1.113 450 S HN -0.012 nan 8.310 nan 0.000 0.458 451 R N 0.732 121.291 120.500 0.098 0.000 2.070 451 R HA 0.081 4.421 4.340 0.000 0.000 0.232 451 R C 2.053 178.460 176.300 0.179 0.000 1.138 451 R CA 2.059 58.240 56.100 0.135 0.000 0.936 451 R CB -1.240 29.153 30.300 0.156 0.000 0.839 451 R HN 0.762 nan 8.270 nan 0.000 0.429 452 I N 0.713 121.371 120.570 0.146 0.000 2.194 452 I HA -0.311 3.859 4.170 0.000 0.000 0.246 452 I C 1.709 177.899 176.117 0.123 0.000 1.093 452 I CA 1.905 63.270 61.300 0.109 0.000 1.355 452 I CB -0.587 37.411 38.000 -0.002 0.000 1.046 452 I HN 0.326 nan 8.210 nan 0.000 0.413 453 H N -0.962 118.165 119.070 0.095 0.000 2.456 453 H HA -0.132 4.424 4.556 0.000 0.000 0.296 453 H C 2.476 177.856 175.328 0.085 0.000 1.079 453 H CA 1.466 57.558 56.048 0.073 0.000 1.322 453 H CB -0.829 28.965 29.762 0.053 0.000 1.388 453 H HN 0.439 nan 8.280 nan 0.000 0.538 454 C N 0.185 119.620 119.300 0.225 0.000 2.457 454 C HA -0.072 4.388 4.460 0.000 0.000 0.278 454 C C 2.793 177.908 174.990 0.208 0.000 1.309 454 C CA 1.377 60.505 59.018 0.183 0.000 1.735 454 C CB -0.836 26.999 27.740 0.157 0.000 1.992 454 C HN 0.571 nan 8.230 nan 0.000 0.493 455 T N 0.186 114.882 114.554 0.237 0.000 2.770 455 T HA -0.099 4.252 4.350 0.000 0.000 0.263 455 T C 1.934 176.767 174.700 0.221 0.000 1.039 455 T CA 1.004 63.275 62.100 0.285 0.000 1.142 455 T CB -0.238 68.786 68.868 0.260 0.000 0.868 455 T HN 0.549 nan 8.240 nan 0.000 0.435 456 R N 0.537 121.135 120.500 0.163 0.000 2.120 456 R HA 0.081 4.422 4.340 0.000 0.000 0.234 456 R C 2.426 178.764 176.300 0.063 0.000 1.123 456 R CA 0.809 56.972 56.100 0.105 0.000 0.975 456 R CB -0.473 29.899 30.300 0.121 0.000 0.866 456 R HN 0.322 nan 8.270 nan 0.000 0.446 457 L N 0.153 121.431 121.223 0.091 0.000 2.007 457 L HA -0.103 4.238 4.340 0.000 0.000 0.205 457 L C 2.387 179.262 176.870 0.007 0.000 1.073 457 L CA 1.375 56.248 54.840 0.055 0.000 0.744 457 L CB -0.415 41.689 42.059 0.076 0.000 0.898 457 L HN 0.222 nan 8.230 nan 0.000 0.435 458 A N -0.419 122.428 122.820 0.046 0.000 2.019 458 A HA -0.122 4.198 4.320 0.000 0.000 0.219 458 A C 2.151 179.457 177.584 -0.463 0.000 1.164 458 A CA 1.435 53.454 52.037 -0.030 0.000 0.644 458 A CB -1.084 18.064 19.000 0.246 0.000 0.805 458 A HN 0.547 nan 8.150 nan 0.000 0.449 459 G N -0.886 107.646 108.800 -0.448 0.000 2.598 459 G HA2 -0.061 3.900 3.960 0.000 0.000 0.215 459 G HA3 -0.061 3.900 3.960 0.000 0.000 0.215 459 G C 0.918 175.555 174.900 -0.438 0.000 1.131 459 G CA 1.107 45.795 45.100 -0.685 0.000 0.785 459 G HN 0.491 nan 8.290 nan 0.000 0.539 460 D N 0.152 120.350 120.400 -0.336 0.000 2.201 460 D HA 0.080 4.720 4.640 0.000 0.000 0.209 460 D C 2.411 178.375 176.300 -0.559 0.000 0.961 460 D CA 0.550 54.260 54.000 -0.485 0.000 0.861 460 D CB 0.054 40.666 40.800 -0.314 0.000 0.997 460 D HN 0.162 nan 8.370 nan 0.000 0.486 461 K N 0.611 120.892 120.400 -0.199 0.000 2.209 461 K HA -0.013 4.307 4.320 0.000 0.000 0.204 461 K C 1.966 178.592 176.600 0.042 0.000 1.048 461 K CA 0.958 57.267 56.287 0.037 0.000 0.940 461 K CB 0.011 32.548 32.500 0.062 0.000 0.729 461 K HN 0.038 nan 8.250 nan 0.000 0.451 462 A N 2.098 124.823 122.820 -0.157 0.000 1.855 462 A HA -0.172 4.148 4.320 0.000 0.000 0.215 462 A C 1.732 179.413 177.584 0.162 0.000 1.191 462 A CA 1.547 53.540 52.037 -0.072 0.000 0.613 462 A CB -0.446 18.292 19.000 -0.436 0.000 0.829 462 A HN 0.224 nan 8.150 nan 0.000 0.442 463 N N -0.909 117.775 118.700 -0.027 0.000 2.289 463 N HA -0.128 4.612 4.740 0.000 0.000 0.184 463 N C 1.393 177.100 175.510 0.330 0.000 1.016 463 N CA 1.393 54.515 53.050 0.119 0.000 0.872 463 N CB -0.566 37.872 38.487 -0.081 0.000 0.973 463 N HN 0.781 nan 8.380 nan 0.000 0.433 464 Y N -1.861 118.611 120.300 0.286 0.000 2.365 464 Y HA -0.107 4.444 4.550 0.000 0.000 0.293 464 Y C 2.185 178.292 175.900 0.344 0.000 1.119 464 Y CA -0.181 58.073 58.100 0.257 0.000 1.203 464 Y CB -0.100 38.467 38.460 0.179 0.000 1.026 464 Y HN 0.109 nan 8.280 nan 0.000 0.549 465 W N 0.651 122.179 121.300 0.379 0.000 2.381 465 W HA -0.228 4.433 4.660 0.000 0.000 0.301 465 W C 2.390 179.254 176.519 0.575 0.000 1.205 465 W CA 1.252 58.824 57.345 0.378 0.000 1.285 465 W CB -0.727 28.916 29.460 0.305 0.000 1.133 465 W HN 0.249 nan 8.180 nan 0.000 0.521 466 W N 0.730 122.259 121.300 0.382 0.000 2.353 466 W HA -0.248 4.412 4.660 0.000 0.000 0.319 466 W C 1.978 178.808 176.519 0.518 0.000 1.207 466 W CA 1.630 59.125 57.345 0.250 0.000 1.291 466 W CB -0.809 28.810 29.460 0.265 0.000 1.159 466 W HN -0.190 nan 8.180 nan 0.000 0.478 467 L N 0.868 122.396 121.223 0.508 0.000 2.197 467 L HA -0.267 4.073 4.340 0.000 0.000 0.215 467 L C 2.385 179.257 176.870 0.004 0.000 1.095 467 L CA 1.505 56.484 54.840 0.232 0.000 0.764 467 L CB -0.701 41.520 42.059 0.270 0.000 0.897 467 L HN 0.017 nan 8.230 nan 0.000 0.436 468 R N -1.453 119.071 120.500 0.039 0.000 2.323 468 R HA -0.063 4.277 4.340 0.000 0.000 0.198 468 R C 1.174 177.310 176.300 -0.273 0.000 0.988 468 R CA 0.330 56.370 56.100 -0.100 0.000 1.041 468 R CB -0.144 30.098 30.300 -0.096 0.000 0.926 468 R HN 0.423 nan 8.270 nan 0.000 0.476 469 H N -1.660 117.240 119.070 -0.284 0.000 2.586 469 H HA 0.098 4.654 4.556 0.000 0.000 0.273 469 H C 0.100 175.163 175.328 -0.441 0.000 0.997 469 H CA -0.122 55.727 56.048 -0.331 0.000 1.177 469 H CB 0.201 29.692 29.762 -0.451 0.000 1.471 469 H HN 0.083 nan 8.280 nan 0.000 0.538 470 H N 1.479 120.114 119.070 -0.725 0.000 2.928 470 H HA -0.035 4.522 4.556 0.000 0.000 0.338 470 H C -1.632 173.308 175.328 -0.648 0.000 1.047 470 H CA -1.474 53.827 56.048 -1.245 0.000 1.435 470 H CB 1.370 30.463 29.762 -1.115 0.000 1.428 470 H HN 0.143 nan 8.280 nan 0.000 0.590 471 P HA -0.149 nan 4.420 nan 0.000 0.217 471 P C 1.057 178.293 177.300 -0.108 0.000 1.148 471 P CA 1.543 64.489 63.100 -0.256 0.000 0.828 471 P CB 0.229 31.777 31.700 -0.254 0.000 0.783 472 Q N -1.270 118.561 119.800 0.052 0.000 2.311 472 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 472 Q C 1.774 177.703 176.000 -0.118 0.000 0.954 472 Q CA 0.779 56.568 55.803 -0.022 0.000 0.885 472 Q CB -0.171 28.567 28.738 -0.001 0.000 0.963 472 Q HN 0.168 nan 8.270 nan 0.000 0.471 473 V N 0.265 120.107 119.914 -0.120 0.000 2.725 473 V HA -0.096 4.025 4.120 0.000 0.000 0.247 473 V C 1.693 177.673 176.094 -0.190 0.000 1.058 473 V CA 0.957 63.151 62.300 -0.177 0.000 1.080 473 V CB -0.040 31.711 31.823 -0.121 0.000 0.713 473 V HN 0.324 nan 8.190 nan 0.000 0.465 474 L N 0.881 121.993 121.223 -0.186 0.000 2.599 474 L HA 0.046 4.386 4.340 0.000 0.000 0.230 474 L C 1.824 178.590 176.870 -0.173 0.000 1.141 474 L CA 0.943 55.668 54.840 -0.192 0.000 0.877 474 L CB -0.140 41.799 42.059 -0.200 0.000 1.009 474 L HN 0.508 nan 8.230 nan 0.000 0.447 475 S N -2.672 112.933 115.700 -0.158 0.000 2.666 475 S HA 0.267 4.737 4.470 0.000 0.000 0.239 475 S C 0.767 175.283 174.600 -0.140 0.000 1.031 475 S CA -0.556 57.561 58.200 -0.138 0.000 1.015 475 S CB 0.200 63.331 63.200 -0.115 0.000 0.981 475 S HN 0.112 nan 8.310 nan 0.000 0.547 488 S N 2.225 117.934 115.700 0.014 0.000 2.711 488 S HA -0.045 4.425 4.470 0.000 0.000 0.237 488 S C 1.122 175.729 174.600 0.011 0.000 0.971 488 S CA 1.563 59.777 58.200 0.023 0.000 0.964 488 S CB -1.211 62.023 63.200 0.058 0.000 0.775 488 S HN 0.663 nan 8.310 nan 0.000 0.540 489 N N 0.923 119.619 118.700 -0.007 0.000 2.672 489 N HA 0.427 5.167 4.740 0.000 0.000 0.229 489 N C 1.885 177.381 175.510 -0.023 0.000 1.043 489 N CA 0.476 53.513 53.050 -0.022 0.000 0.932 489 N CB -0.945 37.522 38.487 -0.033 0.000 1.500 489 N HN 0.382 nan 8.380 nan 0.000 0.445 490 A N 0.717 123.520 122.820 -0.027 0.000 1.986 490 A HA 0.036 4.356 4.320 0.000 0.000 0.220 490 A C 2.109 179.677 177.584 -0.027 0.000 1.171 490 A CA 1.524 53.540 52.037 -0.034 0.000 0.640 490 A CB -0.588 18.380 19.000 -0.054 0.000 0.811 490 A HN 0.598 nan 8.150 nan 0.000 0.451 491 I N -0.737 119.816 120.570 -0.029 0.000 2.400 491 I HA -0.077 4.093 4.170 0.000 0.000 0.248 491 I C 2.736 178.870 176.117 0.029 0.000 1.109 491 I CA 1.108 62.403 61.300 -0.009 0.000 1.425 491 I CB -0.934 37.045 38.000 -0.035 0.000 1.094 491 I HN 0.469 nan 8.210 nan 0.000 0.425 492 D N 0.714 121.112 120.400 -0.005 0.000 2.221 492 D HA -0.209 4.431 4.640 0.000 0.000 0.204 492 D C 2.231 178.479 176.300 -0.086 0.000 0.982 492 D CA 1.889 55.865 54.000 -0.040 0.000 0.857 492 D CB -0.621 40.161 40.800 -0.031 0.000 0.934 492 D HN 0.495 nan 8.370 nan 0.000 0.475 493 Q N -1.301 118.474 119.800 -0.041 0.000 2.096 493 Q HA 0.071 4.411 4.340 0.000 0.000 0.197 493 Q C 2.137 178.121 176.000 -0.027 0.000 0.964 493 Q CA 1.337 57.110 55.803 -0.049 0.000 0.838 493 Q CB -1.050 27.675 28.738 -0.022 0.000 0.906 493 Q HN 0.850 nan 8.270 nan 0.000 0.444 494 Y N 1.371 121.602 120.300 -0.116 0.000 2.097 494 Y HA -0.198 4.352 4.550 0.000 0.000 0.282 494 Y C 2.390 178.210 175.900 -0.133 0.000 1.152 494 Y CA 2.740 60.768 58.100 -0.119 0.000 1.136 494 Y CB -0.166 38.221 38.460 -0.121 0.000 0.975 494 Y HN 0.256 nan 8.280 nan 0.000 0.498 495 V N -2.873 116.992 119.914 -0.082 0.000 3.041 495 V HA 0.076 4.196 4.120 0.000 0.000 0.260 495 V C 1.816 177.775 176.094 -0.224 0.000 1.105 495 V CA 2.187 64.393 62.300 -0.157 0.000 1.125 495 V CB -1.686 30.133 31.823 -0.006 0.000 0.730 495 V HN 0.547 nan 8.190 nan 0.000 0.479 496 T N -0.745 113.620 114.554 -0.315 0.000 3.086 496 T HA 0.463 4.813 4.350 0.000 0.000 0.250 496 T C 1.556 176.120 174.700 -0.227 0.000 1.074 496 T CA 0.578 62.394 62.100 -0.473 0.000 0.988 496 T CB -0.445 68.087 68.868 -0.560 0.000 0.988 496 T HN 1.666 nan 8.240 nan 0.000 0.530 497 G N 2.274 110.967 108.800 -0.178 0.000 2.359 497 G HA2 -0.026 3.934 3.960 0.000 0.000 0.298 497 G HA3 -0.026 3.934 3.960 0.000 0.000 0.298 497 G C 0.335 175.183 174.900 -0.087 0.000 1.030 497 G CA 0.733 45.759 45.100 -0.124 0.000 1.149 497 G HN 1.419 nan 8.290 nan 0.000 0.512 498 T N -4.941 109.565 114.554 -0.081 0.000 3.884 498 T HA 0.551 4.901 4.350 0.000 0.000 0.284 498 T C 1.816 176.492 174.700 -0.040 0.000 0.961 498 T CA 0.474 62.540 62.100 -0.057 0.000 1.071 498 T CB -0.149 68.680 68.868 -0.066 0.000 1.121 498 T HN 1.510 nan 8.240 nan 0.000 0.496 499 I N 0.798 121.350 120.570 -0.030 0.000 2.277 499 I HA 0.708 4.878 4.170 0.000 0.000 0.243 499 I C 1.574 177.683 176.117 -0.014 0.000 1.094 499 I CA 0.929 62.224 61.300 -0.010 0.000 1.393 499 I CB -1.155 36.852 38.000 0.012 0.000 1.078 499 I HN 1.298 nan 8.210 nan 0.000 0.417 500 G N -0.270 108.520 108.800 -0.017 0.000 2.406 500 G HA2 0.280 4.240 3.960 0.000 0.000 0.680 500 G HA3 0.280 4.240 3.960 0.000 0.000 0.680 500 G C -1.240 173.652 174.900 -0.013 0.000 1.338 500 G CA -0.303 44.788 45.100 -0.015 0.000 0.941 500 G HN 0.623 nan 8.290 nan 0.000 0.633 501 E N 0.604 120.796 120.200 -0.012 0.000 2.195 501 E HA 0.625 4.976 4.350 0.000 0.000 0.271 501 E C 1.015 177.609 176.600 -0.010 0.000 0.923 501 E CA 0.985 57.378 56.400 -0.011 0.000 0.790 501 E CB 1.173 30.866 29.700 -0.011 0.000 1.155 501 E HN 1.791 nan 8.360 nan 0.000 0.402 502 D N 2.546 122.941 120.400 -0.009 0.000 4.566 502 D HA -0.357 4.284 4.640 0.000 0.000 0.168 502 D C 1.142 177.436 176.300 -0.009 0.000 0.658 502 D CA 2.080 56.075 54.000 -0.009 0.000 1.285 502 D CB -1.486 39.309 40.800 -0.008 0.000 0.770 502 D HN 0.601 nan 8.370 nan 0.000 0.517 503 E N 0.898 121.092 120.200 -0.009 0.000 2.015 503 E HA -0.019 4.331 4.350 0.000 0.000 0.191 503 E C 1.921 178.514 176.600 -0.011 0.000 0.991 503 E CA 1.093 57.487 56.400 -0.010 0.000 0.802 503 E CB -0.276 29.418 29.700 -0.009 0.000 0.759 503 E HN 0.761 nan 8.360 nan 0.000 0.447 504 D N 1.404 121.797 120.400 -0.011 0.000 2.242 504 D HA -0.242 4.398 4.640 0.000 0.000 0.193 504 D C 2.322 178.615 176.300 -0.012 0.000 1.005 504 D CA 2.033 56.025 54.000 -0.013 0.000 0.856 504 D CB -0.838 39.954 40.800 -0.013 0.000 1.001 504 D HN 0.232 nan 8.370 nan 0.000 0.452 505 L N 0.817 122.034 121.223 -0.010 0.000 2.447 505 L HA 0.005 4.345 4.340 0.000 0.000 0.225 505 L C 2.758 179.622 176.870 -0.010 0.000 1.148 505 L CA 2.251 57.087 54.840 -0.008 0.000 0.808 505 L CB -1.996 40.059 42.059 -0.006 0.000 0.928 505 L HN 0.247 nan 8.230 nan 0.000 0.448 506 I N -1.129 119.434 120.570 -0.011 0.000 2.490 506 I HA 0.179 4.350 4.170 0.000 0.000 0.234 506 I C 2.977 179.085 176.117 -0.014 0.000 1.066 506 I CA 2.718 64.010 61.300 -0.012 0.000 1.405 506 I CB -1.649 36.344 38.000 -0.011 0.000 1.191 506 I HN 0.532 nan 8.210 nan 0.000 0.433 507 K N -0.450 119.942 120.400 -0.013 0.000 2.117 507 K HA -0.372 3.948 4.320 0.000 0.000 0.215 507 K C 2.568 179.158 176.600 -0.017 0.000 1.053 507 K CA 4.228 60.506 56.287 -0.014 0.000 0.935 507 K CB -2.487 30.005 32.500 -0.014 0.000 0.719 507 K HN 1.763 nan 8.250 nan 0.000 0.460 508 W N 0.426 121.716 121.300 -0.017 0.000 2.443 508 W HA 0.234 4.894 4.660 0.000 0.000 0.296 508 W C 3.112 179.616 176.519 -0.026 0.000 1.202 508 W CA 2.538 59.871 57.345 -0.021 0.000 1.312 508 W CB -0.929 28.522 29.460 -0.015 0.000 1.120 508 W HN 0.734 nan 8.180 nan 0.000 0.536 509 K N 0.797 121.184 120.400 -0.022 0.000 2.360 509 K HA 0.302 4.622 4.320 0.000 0.000 0.201 509 K C 1.643 178.224 176.600 -0.031 0.000 1.046 509 K CA 1.596 57.867 56.287 -0.027 0.000 0.945 509 K CB -1.185 31.303 32.500 -0.021 0.000 0.750 509 K HN 1.179 nan 8.250 nan 0.000 0.464 510 A N -0.349 122.455 122.820 -0.027 0.000 2.797 510 A HA 0.609 4.929 4.320 0.000 0.000 0.287 510 A C 1.671 179.238 177.584 -0.028 0.000 1.369 510 A CA 0.568 52.590 52.037 -0.025 0.000 0.968 510 A CB -0.709 18.279 19.000 -0.019 0.000 1.069 510 A HN 1.010 nan 8.150 nan 0.000 0.571 511 L N -2.743 118.458 121.223 -0.037 0.000 2.663 511 L HA 0.651 4.991 4.340 0.000 0.000 0.218 511 L C 1.468 178.307 176.870 -0.051 0.000 1.043 511 L CA 0.825 55.641 54.840 -0.040 0.000 0.876 511 L CB -1.450 40.583 42.059 -0.044 0.000 1.263 511 L HN 0.554 nan 8.230 nan 0.000 0.486 512 F N -0.037 119.875 119.950 -0.064 0.000 2.408 512 F HA 0.566 5.093 4.527 0.000 0.000 0.303 512 F C 1.235 177.000 175.800 -0.057 0.000 1.268 512 F CA 0.448 58.403 58.000 -0.075 0.000 1.218 512 F CB 0.020 38.960 39.000 -0.099 0.000 1.283 512 F HN 0.368 nan 8.300 nan 0.000 0.545 513 E N -0.447 119.718 120.200 -0.059 0.000 2.562 513 E HA 0.397 4.747 4.350 0.000 0.000 0.214 513 E C 0.192 176.763 176.600 -0.048 0.000 0.979 513 E CA 0.916 57.288 56.400 -0.047 0.000 1.002 513 E CB 0.674 30.349 29.700 -0.042 0.000 1.048 513 E HN 0.807 nan 8.360 nan 0.000 0.488 514 E N 0.121 120.285 120.200 -0.060 0.000 2.931 514 E HA 0.374 4.724 4.350 0.000 0.000 0.327 514 E C -0.089 176.468 176.600 -0.072 0.000 1.078 514 E CA 0.256 56.621 56.400 -0.059 0.000 0.974 514 E CB -0.716 28.949 29.700 -0.058 0.000 1.338 514 E HN 0.268 nan 8.360 nan 0.000 0.395 515 V N 1.526 121.399 119.914 -0.068 0.000 2.901 515 V HA 0.329 4.450 4.120 0.000 0.000 0.290 515 V C -0.843 175.202 176.094 -0.081 0.000 1.326 515 V CA 0.805 63.059 62.300 -0.075 0.000 1.395 515 V CB -0.032 31.760 31.823 -0.051 0.000 0.849 515 V HN 0.573 nan 8.190 nan 0.000 0.504 516 P HA 0.640 nan 4.420 nan 0.000 0.287 516 P C -1.184 176.101 177.300 -0.024 0.000 1.292 516 P CA -0.655 62.385 63.100 -0.101 0.000 0.879 516 P CB 1.559 33.123 31.700 -0.227 0.000 1.214 517 E N -0.337 119.874 120.200 0.017 0.000 2.175 517 E HA 0.524 4.874 4.350 0.000 0.000 0.278 517 E C 0.752 177.428 176.600 0.127 0.000 0.969 517 E CA -1.054 55.374 56.400 0.047 0.000 0.796 517 E CB 0.381 30.088 29.700 0.012 0.000 1.104 517 E HN 0.403 nan 8.360 nan 0.000 0.395 518 L N 3.042 124.338 121.223 0.123 0.000 2.484 518 L HA 0.113 4.453 4.340 0.000 0.000 0.297 518 L C 0.265 177.043 176.870 -0.153 0.000 1.292 518 L CA 0.414 55.266 54.840 0.020 0.000 0.827 518 L CB -0.770 41.253 42.059 -0.060 0.000 1.077 518 L HN 0.693 nan 8.230 nan 0.000 0.560 519 L N 1.899 122.881 121.223 -0.403 0.000 2.287 519 L HA 0.615 4.955 4.340 0.000 0.000 0.287 519 L C 1.180 177.921 176.870 -0.215 0.000 1.022 519 L CA -0.133 54.505 54.840 -0.338 0.000 0.814 519 L CB 0.793 42.540 42.059 -0.520 0.000 1.217 519 L HN 1.098 nan 8.230 nan 0.000 0.420 520 T N 0.385 114.866 114.554 -0.122 0.000 2.734 520 T HA 0.031 4.382 4.350 0.000 0.000 0.314 520 T C 1.112 175.778 174.700 -0.057 0.000 1.057 520 T CA -0.014 62.044 62.100 -0.070 0.000 1.047 520 T CB 0.482 69.331 68.868 -0.033 0.000 0.991 520 T HN 0.585 nan 8.240 nan 0.000 0.540 521 E N 0.598 120.782 120.200 -0.027 0.000 2.047 521 E HA -0.054 4.297 4.350 0.000 0.000 0.191 521 E C 2.832 179.447 176.600 0.025 0.000 0.987 521 E CA 1.356 57.755 56.400 -0.001 0.000 0.799 521 E CB -0.802 28.903 29.700 0.008 0.000 0.752 521 E HN 0.777 nan 8.360 nan 0.000 0.449 522 A N 1.650 124.485 122.820 0.025 0.000 1.948 522 A HA -0.265 4.055 4.320 0.000 0.000 0.220 522 A C 2.018 179.643 177.584 0.068 0.000 1.177 522 A CA 1.954 54.017 52.037 0.043 0.000 0.636 522 A CB -0.566 18.453 19.000 0.033 0.000 0.815 522 A HN 0.282 nan 8.150 nan 0.000 0.449 523 E N -0.244 119.988 120.200 0.054 0.000 2.072 523 E HA -0.180 4.170 4.350 0.000 0.000 0.191 523 E C 2.081 178.774 176.600 0.156 0.000 0.985 523 E CA 1.313 57.768 56.400 0.092 0.000 0.801 523 E CB -0.162 29.554 29.700 0.026 0.000 0.750 523 E HN 0.624 nan 8.360 nan 0.000 0.452 524 K N 0.910 121.371 120.400 0.102 0.000 1.984 524 K HA -0.137 4.183 4.320 0.000 0.000 0.209 524 K C 2.594 179.331 176.600 0.229 0.000 1.046 524 K CA 1.704 58.091 56.287 0.167 0.000 0.934 524 K CB -0.299 32.255 32.500 0.090 0.000 0.717 524 K HN 0.005 nan 8.250 nan 0.000 0.438 525 K N 1.356 121.848 120.400 0.153 0.000 2.218 525 K HA -0.230 4.091 4.320 0.000 0.000 0.205 525 K C 2.188 178.883 176.600 0.157 0.000 1.046 525 K CA 2.276 58.644 56.287 0.136 0.000 0.933 525 K CB -1.521 31.031 32.500 0.087 0.000 0.728 525 K HN 0.518 nan 8.250 nan 0.000 0.454 526 E N 0.016 120.326 120.200 0.183 0.000 2.001 526 E HA -0.158 4.192 4.350 0.000 0.000 0.193 526 E C 1.901 178.663 176.600 0.270 0.000 0.994 526 E CA 1.277 57.791 56.400 0.191 0.000 0.815 526 E CB -1.230 28.584 29.700 0.189 0.000 0.770 526 E HN 0.756 nan 8.360 nan 0.000 0.453 527 W N 0.966 122.366 121.300 0.167 0.000 2.308 527 W HA -0.249 4.411 4.660 0.000 0.000 0.301 527 W C 1.905 178.670 176.519 0.410 0.000 1.220 527 W CA 2.285 59.766 57.345 0.227 0.000 1.240 527 W CB -0.352 29.235 29.460 0.212 0.000 1.142 527 W HN 0.224 nan 8.180 nan 0.000 0.521 528 V N 1.792 121.948 119.914 0.404 0.000 2.720 528 V HA -0.251 3.869 4.120 0.000 0.000 0.256 528 V C 2.652 178.770 176.094 0.040 0.000 1.082 528 V CA 2.609 65.075 62.300 0.277 0.000 1.101 528 V CB -1.342 30.626 31.823 0.241 0.000 0.693 528 V HN 0.394 nan 8.190 nan 0.000 0.479 529 E N -0.038 120.192 120.200 0.050 0.000 2.511 529 E HA -0.031 4.320 4.350 0.000 0.000 0.196 529 E C 2.006 178.558 176.600 -0.080 0.000 1.066 529 E CA 1.017 57.404 56.400 -0.021 0.000 0.871 529 E CB -0.635 29.074 29.700 0.015 0.000 0.863 529 E HN 0.749 nan 8.360 nan 0.000 0.520 530 K N -0.309 120.030 120.400 -0.101 0.000 2.400 530 K HA 0.491 4.811 4.320 0.000 0.000 0.194 530 K C 1.107 177.497 176.600 -0.350 0.000 1.033 530 K CA 0.522 56.714 56.287 -0.159 0.000 1.021 530 K CB -0.329 32.057 32.500 -0.190 0.000 0.808 530 K HN 0.425 nan 8.250 nan 0.000 0.505 531 L N 2.829 123.684 121.223 -0.612 0.000 2.360 531 L HA 0.409 4.749 4.340 0.000 0.000 0.276 531 L C 0.137 176.691 176.870 -0.525 0.000 1.121 531 L CA 0.578 54.787 54.840 -1.052 0.000 0.845 531 L CB 0.780 42.098 42.059 -1.235 0.000 1.143 531 L HN 0.483 nan 8.230 nan 0.000 0.452 532 T N 0.645 114.933 114.554 -0.442 0.000 2.841 532 T HA 0.672 5.022 4.350 0.000 0.000 0.296 532 T C 0.197 174.804 174.700 -0.155 0.000 1.166 532 T CA -0.114 61.841 62.100 -0.242 0.000 1.007 532 T CB 1.495 70.257 68.868 -0.177 0.000 1.253 532 T HN 1.132 nan 8.240 nan 0.000 0.511 533 E N -1.616 118.535 120.200 -0.083 0.000 2.476 533 E HA -0.058 4.292 4.350 0.000 0.000 0.251 533 E C -0.068 176.623 176.600 0.151 0.000 1.130 533 E CA 0.827 57.276 56.400 0.081 0.000 0.736 533 E CB -2.722 27.048 29.700 0.117 0.000 1.298 533 E HN 1.112 nan 8.360 nan 0.000 0.400 534 V N 0.778 120.720 119.914 0.048 0.000 2.567 534 V HA 0.652 4.772 4.120 0.000 0.000 0.289 534 V C 0.868 177.035 176.094 0.122 0.000 1.049 534 V CA -0.009 62.329 62.300 0.064 0.000 0.969 534 V CB 2.068 33.921 31.823 0.050 0.000 0.995 534 V HN 0.592 nan 8.190 nan 0.000 0.471 535 S N 4.570 120.318 115.700 0.080 0.000 2.565 535 S HA 0.709 5.179 4.470 0.000 0.000 0.290 535 S C -0.465 174.083 174.600 -0.087 0.000 1.150 535 S CA -0.433 57.798 58.200 0.051 0.000 1.058 535 S CB 1.304 64.483 63.200 -0.036 0.000 1.032 535 S HN 0.511 nan 8.310 nan 0.000 0.510 536 I N 1.668 122.175 120.570 -0.104 0.000 2.545 536 I HA 0.419 4.589 4.170 0.000 0.000 0.292 536 I C -0.473 175.627 176.117 -0.029 0.000 1.040 536 I CA -0.335 60.855 61.300 -0.183 0.000 1.068 536 I CB 2.177 40.000 38.000 -0.295 0.000 1.251 536 I HN 0.518 nan 8.210 nan 0.000 0.424 537 S N 4.103 119.798 115.700 -0.009 0.000 2.605 537 S HA 0.455 4.925 4.470 0.000 0.000 0.308 537 S C -0.852 173.772 174.600 0.040 0.000 1.113 537 S CA -0.350 57.884 58.200 0.057 0.000 1.049 537 S CB 1.411 64.654 63.200 0.072 0.000 1.001 537 S HN 0.585 nan 8.310 nan 0.000 0.480 538 S N 2.534 118.245 115.700 0.018 0.000 2.475 538 S HA 0.307 4.777 4.470 0.000 0.000 0.298 538 S C 0.819 175.355 174.600 -0.107 0.000 1.119 538 S CA -0.636 57.513 58.200 -0.084 0.000 1.085 538 S CB 0.988 63.980 63.200 -0.347 0.000 1.028 538 S HN 0.878 nan 8.310 nan 0.000 0.489 539 D N 3.353 123.708 120.400 -0.075 0.000 2.348 539 D HA 0.192 4.832 4.640 0.000 0.000 0.216 539 D C 0.399 176.577 176.300 -0.204 0.000 0.970 539 D CA 0.631 54.584 54.000 -0.079 0.000 0.889 539 D CB 0.002 40.822 40.800 0.033 0.000 0.912 539 D HN 0.517 nan 8.370 nan 0.000 0.524 540 A N -0.777 121.899 122.820 -0.240 0.000 2.593 540 A HA 0.560 4.880 4.320 0.000 0.000 0.290 540 A C -0.574 176.770 177.584 -0.399 0.000 1.126 540 A CA -0.982 50.825 52.037 -0.383 0.000 0.695 540 A CB 0.419 19.187 19.000 -0.387 0.000 1.290 540 A HN 0.154 nan 8.150 nan 0.000 0.414 541 F N -0.792 118.981 119.950 -0.296 0.000 2.532 541 F HA 0.645 5.172 4.527 0.000 0.000 0.323 541 F C -0.698 174.904 175.800 -0.331 0.000 1.234 541 F CA -0.975 56.844 58.000 -0.301 0.000 1.323 541 F CB -0.222 38.660 39.000 -0.198 0.000 1.183 541 F HN 0.243 nan 8.300 nan 0.000 0.589 542 F N 2.825 123.025 119.950 0.417 0.000 2.371 542 F HA 0.350 4.877 4.527 0.000 0.000 0.363 542 F C -1.383 174.569 175.800 0.254 0.000 1.122 542 F CA -2.279 55.886 58.000 0.274 0.000 1.129 542 F CB 0.823 39.922 39.000 0.165 0.000 1.173 542 F HN 0.329 nan 8.300 nan 0.000 0.489 543 P HA -0.048 nan 4.420 nan 0.000 0.222 543 P C -0.348 176.603 177.300 -0.583 0.000 1.153 543 P CA 1.220 64.287 63.100 -0.054 0.000 0.798 543 P CB 0.428 32.126 31.700 -0.003 0.000 0.796 544 F N -1.264 118.807 119.950 0.201 0.000 2.645 544 F HA 0.377 4.904 4.527 0.000 0.000 0.310 544 F C 1.758 177.602 175.800 0.072 0.000 1.102 544 F CA -1.088 56.977 58.000 0.109 0.000 0.952 544 F CB 1.100 40.146 39.000 0.076 0.000 1.326 544 F HN -0.380 nan 8.300 nan 0.000 0.456 545 R N -0.158 120.468 120.500 0.209 0.000 2.189 545 R HA -0.079 4.261 4.340 0.000 0.000 0.218 545 R C 0.922 177.238 176.300 0.026 0.000 1.074 545 R CA 1.710 57.851 56.100 0.068 0.000 0.991 545 R CB -0.595 29.732 30.300 0.044 0.000 0.883 545 R HN 0.663 nan 8.270 nan 0.000 0.457 546 D N 0.811 121.257 120.400 0.076 0.000 2.271 546 D HA -0.223 4.417 4.640 0.000 0.000 0.207 546 D C 0.994 177.295 176.300 0.003 0.000 0.983 546 D CA 0.956 54.972 54.000 0.028 0.000 0.878 546 D CB -0.443 40.370 40.800 0.022 0.000 0.920 546 D HN 0.257 nan 8.370 nan 0.000 0.479 547 N N 0.610 119.309 118.700 -0.002 0.000 2.022 547 N HA -0.120 4.620 4.740 0.000 0.000 0.194 547 N C 2.136 177.520 175.510 -0.209 0.000 1.057 547 N CA 1.541 54.546 53.050 -0.074 0.000 0.849 547 N CB -0.478 37.916 38.487 -0.154 0.000 1.044 547 N HN 0.115 nan 8.380 nan 0.000 0.424 548 V N 2.796 122.488 119.914 -0.370 0.000 2.250 548 V HA -0.275 3.845 4.120 0.000 0.000 0.253 548 V C 1.761 177.765 176.094 -0.151 0.000 1.065 548 V CA 1.945 64.060 62.300 -0.309 0.000 1.039 548 V CB -0.696 30.964 31.823 -0.272 0.000 0.647 548 V HN 0.304 nan 8.190 nan 0.000 0.446 549 D N -0.431 119.909 120.400 -0.099 0.000 2.190 549 D HA -0.231 4.409 4.640 0.000 0.000 0.200 549 D C 2.280 178.560 176.300 -0.032 0.000 0.992 549 D CA 1.613 55.579 54.000 -0.056 0.000 0.854 549 D CB -0.275 40.505 40.800 -0.034 0.000 0.936 549 D HN 0.324 nan 8.370 nan 0.000 0.462 550 R N 1.168 121.657 120.500 -0.018 0.000 2.119 550 R HA 0.081 4.421 4.340 0.000 0.000 0.222 550 R C 1.927 178.258 176.300 0.053 0.000 1.088 550 R CA 1.293 57.407 56.100 0.023 0.000 0.984 550 R CB -0.591 29.740 30.300 0.052 0.000 0.884 550 R HN 0.060 nan 8.270 nan 0.000 0.447 551 A N 0.888 123.722 122.820 0.023 0.000 1.845 551 A HA -0.104 4.217 4.320 0.000 0.000 0.215 551 A C 2.429 180.029 177.584 0.026 0.000 1.195 551 A CA 2.599 54.665 52.037 0.048 0.000 0.616 551 A CB -1.211 17.734 19.000 -0.092 0.000 0.832 551 A HN 0.451 nan 8.150 nan 0.000 0.443 552 K N -0.881 119.497 120.400 -0.037 0.000 2.089 552 K HA -0.218 4.102 4.320 0.000 0.000 0.210 552 K C 2.258 178.838 176.600 -0.033 0.000 1.048 552 K CA 2.779 59.035 56.287 -0.053 0.000 0.926 552 K CB -1.784 30.676 32.500 -0.066 0.000 0.714 552 K HN 0.878 nan 8.250 nan 0.000 0.448 553 R N 0.584 121.077 120.500 -0.012 0.000 2.369 553 R HA 0.184 4.524 4.340 0.000 0.000 0.200 553 R C 1.681 177.977 176.300 -0.007 0.000 1.046 553 R CA 1.265 57.360 56.100 -0.009 0.000 1.057 553 R CB -0.880 29.420 30.300 0.000 0.000 0.888 553 R HN 0.471 nan 8.270 nan 0.000 0.474 554 S N -0.909 114.798 115.700 0.010 0.000 2.902 554 S HA 0.426 4.896 4.470 0.000 0.000 0.250 554 S C 1.041 175.636 174.600 -0.007 0.000 1.046 554 S CA 0.011 58.216 58.200 0.009 0.000 1.069 554 S CB 0.737 63.971 63.200 0.058 0.000 0.967 554 S HN 1.176 nan 8.310 nan 0.000 0.530 555 G N 1.073 109.831 108.800 -0.070 0.000 2.153 555 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 555 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 555 G C 0.073 174.920 174.900 -0.089 0.000 0.994 555 G CA 0.118 45.148 45.100 -0.118 0.000 0.698 555 G HN 0.495 nan 8.290 nan 0.000 0.521 556 V N 0.352 120.227 119.914 -0.065 0.000 2.455 556 V HA 0.568 4.689 4.120 0.000 0.000 0.273 556 V C 1.243 177.209 176.094 -0.214 0.000 1.045 556 V CA 0.848 63.085 62.300 -0.105 0.000 0.976 556 V CB 1.209 32.967 31.823 -0.109 0.000 0.993 556 V HN 0.818 nan 8.190 nan 0.000 0.475 557 A N 4.759 127.354 122.820 -0.375 0.000 2.127 557 A HA 0.388 4.709 4.320 0.000 0.000 0.204 557 A C 0.230 177.292 177.584 -0.870 0.000 1.243 557 A CA 0.356 51.947 52.037 -0.744 0.000 0.887 557 A CB 0.374 18.677 19.000 -1.162 0.000 0.933 557 A HN 0.694 nan 8.150 nan 0.000 0.479 558 Y N -1.084 119.165 120.300 -0.084 0.000 2.462 558 Y HA 0.758 5.308 4.550 0.000 0.000 0.346 558 Y C -0.530 175.324 175.900 -0.076 0.000 0.976 558 Y CA -1.369 56.685 58.100 -0.077 0.000 1.044 558 Y CB 1.242 39.648 38.460 -0.090 0.000 1.230 558 Y HN -0.043 nan 8.280 nan 0.000 0.455 559 I N 2.366 122.996 120.570 0.099 0.000 2.512 559 I HA 0.658 4.828 4.170 0.000 0.000 0.287 559 I C -0.835 175.374 176.117 0.153 0.000 1.069 559 I CA -0.954 60.401 61.300 0.091 0.000 1.056 559 I CB 1.910 39.949 38.000 0.065 0.000 1.229 559 I HN 0.814 nan 8.210 nan 0.000 0.429 560 A N 5.326 128.250 122.820 0.173 0.000 2.304 560 A HA 0.980 5.300 4.320 0.000 0.000 0.323 560 A C -0.454 177.262 177.584 0.220 0.000 1.195 560 A CA -0.276 51.912 52.037 0.251 0.000 0.826 560 A CB 1.185 20.405 19.000 0.367 0.000 1.184 560 A HN 0.935 nan 8.150 nan 0.000 0.496 561 A N 3.404 126.352 122.820 0.213 0.000 2.590 561 A HA 0.738 5.058 4.320 0.000 0.000 0.296 561 A C -3.354 174.286 177.584 0.093 0.000 1.050 561 A CA -1.114 50.996 52.037 0.121 0.000 0.697 561 A CB 0.685 19.769 19.000 0.139 0.000 1.277 561 A HN 0.508 nan 8.150 nan 0.000 0.411 562 P HA 0.302 nan 4.420 nan 0.000 0.269 562 P C 0.267 177.460 177.300 -0.177 0.000 1.215 562 P CA 0.195 63.241 63.100 -0.091 0.000 0.780 562 P CB 0.840 32.471 31.700 -0.114 0.000 0.898 563 S N 0.306 115.781 115.700 -0.374 0.000 2.677 563 S HA 0.724 5.194 4.470 0.000 0.000 0.290 563 S C 1.000 175.394 174.600 -0.342 0.000 1.124 563 S CA 0.031 57.821 58.200 -0.684 0.000 1.017 563 S CB 0.604 63.276 63.200 -0.881 0.000 1.215 563 S HN 0.788 nan 8.310 nan 0.000 0.524 564 G N -0.534 108.004 108.800 -0.438 0.000 2.229 564 G HA2 -0.158 3.802 3.960 0.000 0.000 0.189 564 G HA3 -0.158 3.802 3.960 0.000 0.000 0.189 564 G C 0.106 174.512 174.900 -0.823 0.000 1.000 564 G CA 0.113 44.964 45.100 -0.414 0.000 0.663 564 G HN 1.010 nan 8.290 nan 0.000 0.493 565 S N 0.139 115.103 115.700 -1.227 0.000 2.610 565 S HA 0.691 5.161 4.470 0.000 0.000 0.273 565 S C 1.683 175.977 174.600 -0.512 0.000 1.274 565 S CA 0.772 58.246 58.200 -1.211 0.000 1.023 565 S CB 1.321 63.815 63.200 -1.176 0.000 0.962 565 S HN 1.455 nan 8.310 nan 0.000 0.523 566 A N 3.102 125.707 122.820 -0.359 0.000 2.119 566 A HA 0.250 4.570 4.320 0.000 0.000 0.217 566 A C 1.842 179.324 177.584 -0.169 0.000 1.153 566 A CA 1.291 53.206 52.037 -0.203 0.000 0.692 566 A CB -0.731 18.184 19.000 -0.143 0.000 0.799 566 A HN 1.051 nan 8.150 nan 0.000 0.458 567 A N -0.623 122.070 122.820 -0.211 0.000 2.278 567 A HA 0.184 4.504 4.320 0.000 0.000 0.212 567 A C 1.258 178.795 177.584 -0.079 0.000 1.213 567 A CA 0.833 52.788 52.037 -0.136 0.000 0.840 567 A CB -0.372 18.524 19.000 -0.174 0.000 0.866 567 A HN 0.361 nan 8.150 nan 0.000 0.489 568 D N 0.708 121.042 120.400 -0.109 0.000 2.123 568 D HA -0.106 4.534 4.640 0.000 0.000 0.196 568 D C 2.417 178.739 176.300 0.036 0.000 0.992 568 D CA 2.169 56.167 54.000 -0.003 0.000 0.833 568 D CB -0.015 40.762 40.800 -0.038 0.000 0.954 568 D HN 0.498 nan 8.370 nan 0.000 0.455 569 K N 0.361 120.757 120.400 -0.007 0.000 2.057 569 K HA -0.082 4.239 4.320 0.000 0.000 0.207 569 K C 2.245 178.842 176.600 -0.006 0.000 1.049 569 K CA 1.485 57.769 56.287 -0.006 0.000 0.931 569 K CB -1.119 31.370 32.500 -0.017 0.000 0.714 569 K HN 0.143 nan 8.250 nan 0.000 0.440 570 V N 0.735 120.645 119.914 -0.006 0.000 2.453 570 V HA -0.168 3.952 4.120 0.000 0.000 0.247 570 V C 2.488 178.585 176.094 0.005 0.000 1.048 570 V CA 1.396 63.697 62.300 0.001 0.000 1.049 570 V CB 0.091 31.920 31.823 0.010 0.000 0.672 570 V HN 0.365 nan 8.190 nan 0.000 0.457 571 V N 0.209 120.134 119.914 0.019 0.000 2.407 571 V HA -0.242 3.878 4.120 0.000 0.000 0.248 571 V C 2.213 178.303 176.094 -0.007 0.000 1.055 571 V CA 2.042 64.357 62.300 0.024 0.000 1.049 571 V CB -0.522 31.363 31.823 0.103 0.000 0.662 571 V HN 0.453 nan 8.190 nan 0.000 0.455 572 I N 0.400 120.963 120.570 -0.012 0.000 2.361 572 I HA -0.201 3.969 4.170 0.000 0.000 0.251 572 I C 2.895 178.982 176.117 -0.049 0.000 1.133 572 I CA 1.556 62.822 61.300 -0.057 0.000 1.413 572 I CB -0.803 37.153 38.000 -0.072 0.000 1.073 572 I HN 0.492 nan 8.210 nan 0.000 0.424 573 E N 1.543 121.723 120.200 -0.033 0.000 2.007 573 E HA -0.222 4.128 4.350 0.000 0.000 0.194 573 E C 2.401 178.978 176.600 -0.038 0.000 0.999 573 E CA 1.562 57.943 56.400 -0.031 0.000 0.811 573 E CB -1.122 28.566 29.700 -0.020 0.000 0.762 573 E HN 0.541 nan 8.360 nan 0.000 0.450 574 A N 0.100 122.898 122.820 -0.036 0.000 1.940 574 A HA -0.237 4.083 4.320 0.000 0.000 0.221 574 A C 2.675 180.220 177.584 -0.064 0.000 1.190 574 A CA 2.057 54.066 52.037 -0.047 0.000 0.647 574 A CB -1.394 17.576 19.000 -0.050 0.000 0.821 574 A HN 0.681 nan 8.150 nan 0.000 0.457 575 C N -0.801 118.456 119.300 -0.072 0.000 2.440 575 C HA -0.134 4.326 4.460 0.000 0.000 0.282 575 C C 2.505 177.449 174.990 -0.076 0.000 1.223 575 C CA 1.171 60.139 59.018 -0.083 0.000 1.744 575 C CB -1.310 26.381 27.740 -0.082 0.000 2.061 575 C HN 0.655 nan 8.230 nan 0.000 0.456 576 D N -0.001 120.360 120.400 -0.065 0.000 2.127 576 D HA -0.202 4.438 4.640 0.000 0.000 0.190 576 D C 2.022 178.289 176.300 -0.055 0.000 1.000 576 D CA 1.611 55.576 54.000 -0.057 0.000 0.839 576 D CB -0.792 39.980 40.800 -0.047 0.000 0.955 576 D HN 0.649 nan 8.370 nan 0.000 0.446 577 E N 0.177 120.348 120.200 -0.048 0.000 2.273 577 E HA -0.175 4.175 4.350 0.000 0.000 0.198 577 E C 1.733 178.302 176.600 -0.050 0.000 1.002 577 E CA 0.616 56.990 56.400 -0.043 0.000 0.828 577 E CB 0.025 29.703 29.700 -0.036 0.000 0.747 577 E HN 0.304 nan 8.360 nan 0.000 0.491 578 L N -1.256 119.929 121.223 -0.063 0.000 2.766 578 L HA 0.277 4.617 4.340 0.000 0.000 0.242 578 L C 1.066 177.883 176.870 -0.089 0.000 1.136 578 L CA 0.248 55.044 54.840 -0.072 0.000 0.933 578 L CB 0.880 42.892 42.059 -0.079 0.000 1.241 578 L HN 0.235 nan 8.230 nan 0.000 0.522 579 G N 1.670 110.416 108.800 -0.089 0.000 2.212 579 G HA2 -0.254 3.706 3.960 0.000 0.000 0.255 579 G HA3 -0.254 3.706 3.960 0.000 0.000 0.255 579 G C -0.096 174.715 174.900 -0.148 0.000 1.062 579 G CA -0.029 45.008 45.100 -0.105 0.000 0.815 579 G HN 0.280 nan 8.290 nan 0.000 0.497 580 I N 0.247 120.732 120.570 -0.142 0.000 2.530 580 I HA 0.495 4.665 4.170 0.000 0.000 0.297 580 I C 0.716 176.761 176.117 -0.120 0.000 1.011 580 I CA -1.274 59.920 61.300 -0.177 0.000 1.107 580 I CB 1.775 39.679 38.000 -0.160 0.000 1.285 580 I HN -0.053 nan 8.210 nan 0.000 0.436 581 I N 5.819 126.328 120.570 -0.102 0.000 2.365 581 I HA 0.241 4.411 4.170 0.000 0.000 0.291 581 I C -0.638 175.485 176.117 0.010 0.000 1.004 581 I CA -0.584 60.706 61.300 -0.017 0.000 1.311 581 I CB 1.496 39.536 38.000 0.066 0.000 1.401 581 I HN 0.279 nan 8.210 nan 0.000 0.491 582 L N 7.152 128.368 121.223 -0.012 0.000 2.313 582 L HA 0.730 5.070 4.340 0.000 0.000 0.283 582 L C -0.373 176.498 176.870 0.002 0.000 1.013 582 L CA -0.306 54.531 54.840 -0.006 0.000 0.816 582 L CB 1.376 43.386 42.059 -0.082 0.000 1.236 582 L HN 0.650 nan 8.230 nan 0.000 0.419 583 A N 4.221 127.098 122.820 0.096 0.000 2.287 583 A HA 0.494 4.815 4.320 0.000 0.000 0.317 583 A C -0.907 176.801 177.584 0.207 0.000 1.220 583 A CA -0.399 51.723 52.037 0.141 0.000 0.835 583 A CB 0.037 19.184 19.000 0.246 0.000 1.180 583 A HN 0.888 nan 8.150 nan 0.000 0.500 584 H N 1.646 120.752 119.070 0.059 0.000 2.517 584 H HA 0.454 5.010 4.556 0.000 0.000 0.317 584 H C 0.596 175.918 175.328 -0.009 0.000 1.080 584 H CA 0.083 56.149 56.048 0.030 0.000 1.301 584 H CB 1.376 31.146 29.762 0.014 0.000 1.425 584 H HN 0.806 nan 8.280 nan 0.000 0.471 585 T N 0.098 114.684 114.554 0.053 0.000 2.938 585 T HA 0.200 4.551 4.350 0.000 0.000 0.285 585 T C 0.495 175.144 174.700 -0.085 0.000 1.028 585 T CA -1.027 61.040 62.100 -0.055 0.000 1.005 585 T CB 1.545 70.341 68.868 -0.120 0.000 1.157 585 T HN 0.586 nan 8.240 nan 0.000 0.550 586 N N -0.674 117.965 118.700 -0.101 0.000 2.282 586 N HA 0.348 5.088 4.740 0.000 0.000 0.240 586 N C -1.166 174.275 175.510 -0.115 0.000 1.182 586 N CA -0.179 52.811 53.050 -0.099 0.000 0.874 586 N CB 0.225 38.663 38.487 -0.081 0.000 1.126 586 N HN 0.405 nan 8.380 nan 0.000 0.516 587 L N 1.237 122.378 121.223 -0.136 0.000 2.353 587 L HA 0.422 4.763 4.340 0.000 0.000 0.270 587 L C -0.470 176.293 176.870 -0.178 0.000 1.003 587 L CA -0.568 54.181 54.840 -0.150 0.000 0.862 587 L CB 0.651 42.616 42.059 -0.156 0.000 1.221 587 L HN -0.037 nan 8.230 nan 0.000 0.430 588 R N 4.103 124.473 120.500 -0.216 0.000 2.410 588 R HA 0.526 4.866 4.340 0.000 0.000 0.288 588 R C -0.683 175.438 176.300 -0.297 0.000 1.051 588 R CA -0.390 55.515 56.100 -0.325 0.000 1.021 588 R CB 0.676 30.701 30.300 -0.457 0.000 1.032 588 R HN 0.763 nan 8.270 nan 0.000 0.481 589 L N 5.359 126.406 121.223 -0.292 0.000 3.096 589 L HA 0.319 4.659 4.340 0.000 0.000 0.272 589 L C -0.752 176.097 176.870 -0.035 0.000 1.311 589 L CA -0.619 54.116 54.840 -0.174 0.000 0.943 589 L CB 0.109 42.080 42.059 -0.147 0.000 1.348 589 L HN 0.476 nan 8.230 nan 0.000 0.562 590 F N 0.308 120.185 119.950 -0.122 0.000 2.563 590 F HA 0.154 4.682 4.527 0.000 0.000 0.363 590 F C 0.753 176.483 175.800 -0.117 0.000 1.123 590 F CA -0.144 57.766 58.000 -0.150 0.000 1.307 590 F CB 0.047 38.979 39.000 -0.113 0.000 1.115 590 F HN 0.156 nan 8.300 nan 0.000 0.592 591 H N 3.369 122.322 119.070 -0.194 0.000 3.013 591 H HA 0.402 4.958 4.556 0.000 0.000 0.326 591 H C -0.967 174.156 175.328 -0.342 0.000 0.973 591 H CA -0.379 55.553 56.048 -0.194 0.000 1.369 591 H CB 0.213 29.900 29.762 -0.124 0.000 1.598 591 H HN 0.520 nan 8.280 nan 0.000 0.518 592 H N 0.000 118.960 119.070 -0.183 0.000 2.539 592 H HA 0.000 4.556 4.556 0.000 0.000 0.296 592 H CA 0.000 55.932 56.048 -0.194 0.000 1.023 592 H CB 0.000 29.706 29.762 -0.094 0.000 1.292 592 H HN 0.000 nan 8.280 nan 0.000 0.496