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 2b9l_1_A DATA FIRST_RESID 22 DATA SEQUENCE GHMAVVNIFG NASEYIPPGY EXXXXAPLGA LTALPRcGTG ADQGKKVcIV DATA SEQUENCE YHRcDGVTNT VTPEEVINTT GEGIFDIREN ANEcESYLDV ccGLPXXXXX DATA SEQUENCE XXXXXXXPVV PVLKPSFcGI RNERGLDFKI TGQTNEAEYG EFPWMVAVLK DATA SEQUENCE ANXXXXXXEE QLVcGGSLIA PSVVLTGAHc VNSYQSNLDA IKIRAGEWDT DATA SEQUENCE LTEKERLPYQ ERKIRQVIIH SNFNPKTVVN DVALLLLDRP LVQADNIGTI DATA SEQUENCE cLPQQSQIFD STEcFASGWG KKEFGSRHRY SNILKKIQLP TVDRDKcQAD DATA SEQUENCE LRNTRLGLKF VLDQTFVcAG GEQGKDTcTG DGGSPLFcPD PRNPSRYMQM DATA SEQUENCE GIVAWGIGcG DENVPGVYAN VAHFRNWIDQ EMQAKGLSTT PYVE 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 22 G C 0.000 174.939 174.900 0.065 0.000 0.946 22 G CA 0.000 45.122 45.100 0.036 0.000 0.502 23 H N -0.754 118.303 119.070 -0.022 0.000 2.662 23 H HA 0.386 4.946 4.556 0.007 0.000 0.268 23 H C 1.679 176.988 175.328 -0.032 0.000 1.152 23 H CA -0.364 55.669 56.048 -0.025 0.000 1.072 23 H CB 0.134 29.890 29.762 -0.010 0.000 1.660 23 H HN 0.116 nan 8.280 nan 0.000 0.584 24 M N 1.882 121.303 119.600 -0.298 0.000 2.229 24 M HA 0.064 4.549 4.480 0.007 0.000 0.264 24 M C 2.415 178.636 176.300 -0.132 0.000 1.063 24 M CA 1.462 56.620 55.300 -0.238 0.000 1.114 24 M CB -0.385 32.092 32.600 -0.204 0.000 1.387 24 M HN 0.448 nan 8.290 nan 0.000 0.420 25 A N -1.151 121.600 122.820 -0.114 0.000 1.845 25 A HA -0.159 4.166 4.320 0.007 0.000 0.215 25 A C 2.289 179.787 177.584 -0.142 0.000 1.195 25 A CA 2.039 54.005 52.037 -0.119 0.000 0.616 25 A CB -1.476 17.456 19.000 -0.114 0.000 0.832 25 A HN 0.324 nan 8.150 nan 0.000 0.443 26 V N -0.148 119.684 119.914 -0.137 0.000 2.392 26 V HA -0.215 3.909 4.120 0.007 0.000 0.249 26 V C 2.466 178.498 176.094 -0.104 0.000 1.059 26 V CA 2.395 64.563 62.300 -0.220 0.000 1.051 26 V CB -0.398 31.354 31.823 -0.118 0.000 0.658 26 V HN 0.337 nan 8.190 nan 0.000 0.455 27 V N 0.797 120.710 119.914 -0.002 0.000 2.307 27 V HA -0.209 3.916 4.120 0.007 0.000 0.245 27 V C 2.342 178.442 176.094 0.010 0.000 1.045 27 V CA 2.368 64.698 62.300 0.051 0.000 1.024 27 V CB -0.930 30.925 31.823 0.054 0.000 0.651 27 V HN 0.605 nan 8.190 nan 0.000 0.449 28 N N 0.023 118.696 118.700 -0.045 0.000 2.244 28 N HA -0.036 4.708 4.740 0.007 0.000 0.183 28 N C 1.734 177.208 175.510 -0.059 0.000 1.016 28 N CA 1.416 54.433 53.050 -0.056 0.000 0.866 28 N CB -0.157 38.282 38.487 -0.080 0.000 0.980 28 N HN 0.455 nan 8.380 nan 0.000 0.430 29 I N -0.311 120.198 120.570 -0.102 0.000 2.206 29 I HA -0.141 4.034 4.170 0.007 0.000 0.239 29 I C 1.802 177.925 176.117 0.010 0.000 1.078 29 I CA 0.854 62.082 61.300 -0.120 0.000 1.367 29 I CB -0.325 37.513 38.000 -0.270 0.000 1.078 29 I HN -0.026 nan 8.210 nan 0.000 0.413 30 F N 0.742 120.678 119.950 -0.024 0.000 2.293 30 F HA -0.085 4.446 4.527 0.007 0.000 0.300 30 F C 2.314 178.099 175.800 -0.024 0.000 1.086 30 F CA 0.542 58.531 58.000 -0.019 0.000 1.375 30 F CB -0.264 38.731 39.000 -0.008 0.000 1.045 30 F HN 0.123 nan 8.300 nan 0.000 0.516 31 G N -0.839 108.054 108.800 0.156 0.000 2.985 31 G HA2 -0.085 3.879 3.960 0.007 0.000 0.209 31 G HA3 -0.085 3.879 3.960 0.007 0.000 0.209 31 G C 0.212 175.121 174.900 0.016 0.000 1.165 31 G CA -0.152 44.990 45.100 0.070 0.000 0.776 31 G HN 0.279 nan 8.290 nan 0.000 0.541 32 N N -0.513 118.196 118.700 0.014 0.000 2.714 32 N HA -0.213 4.531 4.740 0.007 0.000 0.253 32 N C 1.325 176.803 175.510 -0.053 0.000 1.024 32 N CA 0.735 53.770 53.050 -0.026 0.000 0.726 32 N CB -1.282 37.184 38.487 -0.034 0.000 0.908 32 N HN 0.478 nan 8.380 nan 0.000 0.542 33 A N -0.967 121.821 122.820 -0.053 0.000 2.209 33 A HA 0.050 4.374 4.320 0.007 0.000 0.212 33 A C 1.915 179.439 177.584 -0.101 0.000 1.158 33 A CA 1.118 53.115 52.037 -0.066 0.000 0.742 33 A CB 0.102 19.068 19.000 -0.056 0.000 0.790 33 A HN 0.318 nan 8.150 nan 0.000 0.472 34 S N -0.340 115.292 115.700 -0.114 0.000 2.593 34 S HA 0.154 4.628 4.470 0.007 0.000 0.217 34 S C -0.015 174.464 174.600 -0.201 0.000 0.966 34 S CA 0.124 58.232 58.200 -0.154 0.000 0.914 34 S CB 0.002 63.117 63.200 -0.142 0.000 0.776 34 S HN 0.662 nan 8.310 nan 0.000 0.523 35 E N -0.353 119.742 120.200 -0.176 0.000 2.277 35 E HA 0.457 4.812 4.350 0.007 0.000 0.266 35 E C -1.111 175.395 176.600 -0.157 0.000 0.901 35 E CA -0.704 55.587 56.400 -0.182 0.000 0.782 35 E CB 0.942 30.585 29.700 -0.095 0.000 1.228 35 E HN 0.217 nan 8.360 nan 0.000 0.424 36 Y N 0.744 121.014 120.300 -0.051 0.000 2.379 36 Y HA 0.176 4.730 4.550 0.007 0.000 0.337 36 Y C 0.614 176.476 175.900 -0.063 0.000 1.238 36 Y CA -0.246 57.830 58.100 -0.041 0.000 1.405 36 Y CB 0.495 38.939 38.460 -0.027 0.000 1.310 36 Y HN 0.286 nan 8.280 nan 0.000 0.569 37 I N 5.853 126.496 120.570 0.122 0.000 2.496 37 I HA 0.096 4.270 4.170 0.007 0.000 0.285 37 I C -1.920 174.211 176.117 0.024 0.000 1.080 37 I CA -1.986 59.307 61.300 -0.011 0.000 1.404 37 I CB 0.778 38.764 38.000 -0.022 0.000 1.403 37 I HN 0.324 nan 8.210 nan 0.000 0.539 38 P HA 0.120 nan 4.420 nan 0.000 0.269 38 P C -2.553 174.789 177.300 0.070 0.000 1.209 38 P CA -1.230 61.889 63.100 0.033 0.000 0.776 38 P CB -0.167 31.553 31.700 0.033 0.000 0.876 39 P HA -0.035 nan 4.420 nan 0.000 0.270 39 P C 1.038 178.380 177.300 0.070 0.000 1.223 39 P CA 0.887 64.011 63.100 0.040 0.000 0.785 39 P CB 0.013 31.715 31.700 0.002 0.000 0.923 40 G N 1.431 110.264 108.800 0.055 0.000 2.377 40 G HA2 -0.425 3.539 3.960 0.007 0.000 0.250 40 G HA3 -0.425 3.539 3.960 0.007 0.000 0.250 40 G C 0.972 175.908 174.900 0.060 0.000 1.039 40 G CA 0.646 45.771 45.100 0.042 0.000 0.625 40 G HN 0.557 nan 8.290 nan 0.000 0.526 41 Y N 2.758 123.057 120.300 -0.001 0.000 2.193 41 Y HA 0.086 4.640 4.550 0.007 0.000 0.285 41 Y C 1.583 177.485 175.900 0.003 0.000 1.166 41 Y CA 2.438 60.540 58.100 0.003 0.000 1.181 41 Y CB 0.135 38.601 38.460 0.009 0.000 0.976 41 Y HN 0.737 nan 8.280 nan 0.000 0.520 48 P HA 0.351 nan 4.420 nan 0.000 0.267 48 P C 0.772 178.063 177.300 -0.014 0.000 1.205 48 P CA -0.441 62.651 63.100 -0.013 0.000 0.765 48 P CB 0.572 32.265 31.700 -0.012 0.000 0.828 49 L N 0.348 121.560 121.223 -0.017 0.000 2.456 49 L HA 0.215 4.559 4.340 0.007 0.000 0.224 49 L C 1.193 178.051 176.870 -0.020 0.000 1.148 49 L CA 0.771 55.597 54.840 -0.023 0.000 0.825 49 L CB -1.897 40.143 42.059 -0.033 0.000 0.937 49 L HN 0.826 nan 8.230 nan 0.000 0.450 50 G N -0.609 108.182 108.800 -0.017 0.000 2.593 50 G HA2 -0.020 3.944 3.960 0.007 0.000 0.237 50 G HA3 -0.020 3.944 3.960 0.007 0.000 0.237 50 G C 0.050 174.941 174.900 -0.015 0.000 1.312 50 G CA 0.079 45.170 45.100 -0.014 0.000 0.896 50 G HN 0.958 nan 8.290 nan 0.000 0.574 51 A N -0.490 122.322 122.820 -0.013 0.000 2.524 51 A HA 0.542 4.866 4.320 0.007 0.000 0.250 51 A C 1.783 179.358 177.584 -0.015 0.000 1.078 51 A CA 0.692 52.721 52.037 -0.013 0.000 0.761 51 A CB 0.026 19.020 19.000 -0.011 0.000 1.012 51 A HN 1.305 nan 8.150 nan 0.000 0.500 52 L N 2.372 123.586 121.223 -0.016 0.000 2.131 52 L HA -0.146 4.198 4.340 0.007 0.000 0.210 52 L C 2.752 179.612 176.870 -0.017 0.000 1.092 52 L CA 1.805 56.634 54.840 -0.018 0.000 0.759 52 L CB -0.555 41.493 42.059 -0.017 0.000 0.903 52 L HN 0.901 nan 8.230 nan 0.000 0.435 53 T N -0.427 114.119 114.554 -0.014 0.000 2.915 53 T HA -0.092 4.262 4.350 0.007 0.000 0.269 53 T C 1.741 176.434 174.700 -0.013 0.000 1.071 53 T CA 1.190 63.282 62.100 -0.012 0.000 1.132 53 T CB 0.022 68.884 68.868 -0.010 0.000 0.878 53 T HN 0.422 nan 8.240 nan 0.000 0.479 54 A N 0.445 123.257 122.820 -0.013 0.000 2.168 54 A HA 0.344 4.669 4.320 0.007 0.000 0.215 54 A C 0.927 178.502 177.584 -0.015 0.000 1.152 54 A CA 0.183 52.213 52.037 -0.013 0.000 0.716 54 A CB -0.367 18.626 19.000 -0.012 0.000 0.794 54 A HN 0.557 nan 8.150 nan 0.000 0.465 55 L N 1.437 122.649 121.223 -0.019 0.000 2.417 55 L HA 0.230 4.574 4.340 0.007 0.000 0.268 55 L C -1.832 175.026 176.870 -0.020 0.000 1.158 55 L CA -1.990 52.836 54.840 -0.023 0.000 0.819 55 L CB 0.411 42.452 42.059 -0.030 0.000 1.112 55 L HN 0.133 nan 8.230 nan 0.000 0.458 56 P HA 0.037 nan 4.420 nan 0.000 0.265 56 P C -0.856 176.433 177.300 -0.019 0.000 1.193 56 P CA -0.193 62.896 63.100 -0.017 0.000 0.765 56 P CB 0.541 32.231 31.700 -0.016 0.000 0.823 57 R N 1.933 122.424 120.500 -0.016 0.000 2.560 57 R HA 0.453 4.797 4.340 0.007 0.000 0.270 57 R C 0.564 176.853 176.300 -0.018 0.000 1.074 57 R CA -0.101 55.990 56.100 -0.016 0.000 1.140 57 R CB 0.200 30.492 30.300 -0.013 0.000 1.073 57 R HN 0.806 nan 8.270 nan 0.000 0.527 58 c N -2.880 115.708 118.600 -0.019 0.000 3.293 58 c HA 0.897 5.472 4.570 0.007 0.000 0.362 58 c C 0.119 174.197 174.090 -0.019 0.000 1.539 58 c CA -0.214 56.102 56.329 -0.020 0.000 1.201 58 c CB 0.942 43.436 42.510 -0.026 0.000 1.770 58 c HN 1.082 nan 8.230 nan 0.000 0.440 59 G N 0.463 109.252 108.800 -0.019 0.000 2.697 59 G HA2 0.513 4.477 3.960 0.007 0.000 0.686 59 G HA3 0.513 4.477 3.960 0.007 0.000 0.686 59 G C -0.707 174.185 174.900 -0.014 0.000 1.179 59 G CA 0.387 45.477 45.100 -0.017 0.000 0.765 59 G HN 2.735 nan 8.290 nan 0.000 0.649 60 T N -0.774 113.772 114.554 -0.013 0.000 2.742 60 T HA 1.017 5.371 4.350 0.007 0.000 0.282 60 T C 1.570 176.265 174.700 -0.009 0.000 1.025 60 T CA 0.678 62.772 62.100 -0.011 0.000 1.020 60 T CB 1.465 70.326 68.868 -0.012 0.000 1.317 60 T HN 2.820 nan 8.240 nan 0.000 0.538 61 G N 0.892 109.688 108.800 -0.008 0.000 2.596 61 G HA2 -0.046 3.919 3.960 0.007 0.000 0.295 61 G HA3 -0.046 3.919 3.960 0.007 0.000 0.295 61 G C 1.236 176.133 174.900 -0.006 0.000 1.240 61 G CA 1.037 46.133 45.100 -0.006 0.000 0.985 61 G HN 1.845 nan 8.290 nan 0.000 0.555 62 A N -0.878 121.939 122.820 -0.005 0.000 2.121 62 A HA 0.136 4.461 4.320 0.007 0.000 0.218 62 A C 1.812 179.393 177.584 -0.006 0.000 1.154 62 A CA 2.320 54.354 52.037 -0.005 0.000 0.679 62 A CB -0.276 18.722 19.000 -0.004 0.000 0.795 62 A HN 0.606 nan 8.150 nan 0.000 0.458 63 D N -0.744 119.652 120.400 -0.007 0.000 2.339 63 D HA 0.009 4.654 4.640 0.007 0.000 0.217 63 D C 0.731 177.025 176.300 -0.009 0.000 1.050 63 D CA 0.018 54.014 54.000 -0.008 0.000 0.856 63 D CB -0.251 40.544 40.800 -0.009 0.000 0.922 63 D HN 0.648 nan 8.370 nan 0.000 0.518 64 Q N 0.604 120.398 119.800 -0.009 0.000 2.436 64 Q HA 0.057 4.401 4.340 0.007 0.000 0.326 64 Q C 1.117 177.111 176.000 -0.009 0.000 1.079 64 Q CA 1.078 56.876 55.803 -0.009 0.000 1.049 64 Q CB -0.005 28.728 28.738 -0.008 0.000 1.047 64 Q HN 0.384 nan 8.270 nan 0.000 0.386 65 G N 3.861 112.655 108.800 -0.011 0.000 2.196 65 G HA2 -0.301 3.663 3.960 0.007 0.000 0.268 65 G HA3 -0.301 3.663 3.960 0.007 0.000 0.268 65 G C 0.731 175.625 174.900 -0.010 0.000 0.975 65 G CA 0.539 45.633 45.100 -0.010 0.000 0.648 65 G HN 0.630 nan 8.290 nan 0.000 0.538 66 K N 0.016 120.410 120.400 -0.010 0.000 2.323 66 K HA 0.159 4.484 4.320 0.007 0.000 0.197 66 K C 1.484 178.077 176.600 -0.012 0.000 1.043 66 K CA 0.576 56.856 56.287 -0.010 0.000 0.997 66 K CB 0.239 32.734 32.500 -0.008 0.000 0.807 66 K HN 0.518 nan 8.250 nan 0.000 0.497 67 K N 0.550 120.942 120.400 -0.014 0.000 2.240 67 K HA 0.435 4.759 4.320 0.007 0.000 0.237 67 K C -0.251 176.337 176.600 -0.020 0.000 1.027 67 K CA -0.682 55.595 56.287 -0.016 0.000 0.937 67 K CB 1.600 34.090 32.500 -0.018 0.000 1.171 67 K HN -0.315 nan 8.250 nan 0.000 0.479 68 V N 0.505 120.404 119.914 -0.024 0.000 2.876 68 V HA 0.192 4.317 4.120 0.007 0.000 0.312 68 V C -0.792 175.280 176.094 -0.036 0.000 1.085 68 V CA -0.951 61.332 62.300 -0.028 0.000 0.945 68 V CB 2.064 33.871 31.823 -0.027 0.000 1.017 68 V HN 0.875 nan 8.190 nan 0.000 0.428 69 c N 5.097 123.673 118.600 -0.039 0.000 2.281 69 c HA 0.658 5.232 4.570 0.007 0.000 0.336 69 c C 0.091 174.144 174.090 -0.061 0.000 1.217 69 c CA -0.300 55.999 56.329 -0.050 0.000 1.730 69 c CB -1.086 41.398 42.510 -0.044 0.000 2.338 69 c HN 0.727 nan 8.230 nan 0.000 0.521 70 I N 3.132 123.656 120.570 -0.076 0.000 2.865 70 I HA 0.423 4.598 4.170 0.007 0.000 0.302 70 I C -0.187 175.846 176.117 -0.140 0.000 1.140 70 I CA -0.572 60.668 61.300 -0.099 0.000 1.021 70 I CB 1.767 39.715 38.000 -0.087 0.000 1.233 70 I HN 0.341 nan 8.210 nan 0.000 0.427 71 V N 7.639 127.423 119.914 -0.217 0.000 2.644 71 V HA -0.164 3.960 4.120 0.007 0.000 0.305 71 V C 0.796 176.650 176.094 -0.400 0.000 1.053 71 V CA 0.891 62.977 62.300 -0.357 0.000 1.186 71 V CB 0.511 31.975 31.823 -0.598 0.000 0.895 71 V HN 0.834 nan 8.190 nan 0.000 0.490 72 Y N 4.984 125.143 120.300 -0.235 0.000 2.173 72 Y HA -0.333 4.222 4.550 0.009 0.000 0.282 72 Y C 1.839 177.731 175.900 -0.013 0.000 1.192 72 Y CA 2.262 60.330 58.100 -0.054 0.000 1.176 72 Y CB -1.293 37.284 38.460 0.195 0.000 0.969 72 Y HN 0.933 nan 8.280 nan 0.000 0.519 73 H N -1.457 117.255 119.070 -0.597 0.000 2.563 73 H HA 0.308 4.867 4.556 0.005 0.000 0.272 73 H C 0.854 176.096 175.328 -0.143 0.000 1.005 73 H CA 0.438 56.277 56.048 -0.348 0.000 1.171 73 H CB -0.099 29.369 29.762 -0.490 0.000 1.351 73 H HN 0.133 nan 8.280 nan 0.000 0.602 74 R N 0.271 120.675 120.500 -0.161 0.000 2.596 74 R HA 0.260 4.604 4.340 0.007 0.000 0.369 74 R C -0.896 175.380 176.300 -0.039 0.000 1.042 74 R CA -0.235 55.823 56.100 -0.069 0.000 1.120 74 R CB -0.023 30.216 30.300 -0.102 0.000 1.353 74 R HN 0.363 nan 8.270 nan 0.000 0.564 75 c N 1.305 119.900 118.600 -0.009 0.000 2.381 75 c HA 0.343 4.918 4.570 0.007 0.000 0.328 75 c C -0.420 173.703 174.090 0.055 0.000 1.190 75 c CA -1.118 55.220 56.329 0.017 0.000 1.369 75 c CB 0.619 43.136 42.510 0.012 0.000 2.029 75 c HN 0.452 nan 8.230 nan 0.000 0.448 76 D N 3.087 123.513 120.400 0.043 0.000 2.487 76 D HA 0.295 4.940 4.640 0.007 0.000 0.243 76 D C 1.405 177.744 176.300 0.065 0.000 1.154 76 D CA 1.263 55.295 54.000 0.054 0.000 0.876 76 D CB 1.304 42.126 40.800 0.036 0.000 1.161 76 D HN 0.775 nan 8.370 nan 0.000 0.478 77 G N 2.388 111.239 108.800 0.085 0.000 2.443 77 G HA2 -0.171 3.793 3.960 0.007 0.000 0.219 77 G HA3 -0.171 3.793 3.960 0.007 0.000 0.219 77 G C 1.351 176.289 174.900 0.064 0.000 1.131 77 G CA 1.060 46.215 45.100 0.091 0.000 0.775 77 G HN 0.524 nan 8.290 nan 0.000 0.547 78 V N -1.393 118.552 119.914 0.050 0.000 2.672 78 V HA 0.088 4.213 4.120 0.007 0.000 0.242 78 V C 2.571 178.682 176.094 0.029 0.000 1.059 78 V CA 1.989 64.312 62.300 0.038 0.000 1.081 78 V CB -0.502 31.341 31.823 0.033 0.000 0.752 78 V HN 0.324 nan 8.190 nan 0.000 0.472 79 T N -2.491 112.080 114.554 0.027 0.000 3.081 79 T HA 0.070 4.424 4.350 0.007 0.000 0.250 79 T C 1.165 175.876 174.700 0.017 0.000 1.100 79 T CA 0.564 62.676 62.100 0.020 0.000 1.038 79 T CB -0.969 67.909 68.868 0.017 0.000 0.962 79 T HN 0.700 nan 8.240 nan 0.000 0.516 80 N N 0.956 119.670 118.700 0.023 0.000 2.716 80 N HA -0.164 4.580 4.740 0.007 0.000 0.250 80 N C -1.277 174.238 175.510 0.009 0.000 1.033 80 N CA 0.767 53.827 53.050 0.017 0.000 0.727 80 N CB -1.039 37.454 38.487 0.011 0.000 0.950 80 N HN 0.515 nan 8.380 nan 0.000 0.541 81 T N 0.075 114.636 114.554 0.011 0.000 2.876 81 T HA 0.365 4.719 4.350 0.007 0.000 0.289 81 T C 0.335 175.037 174.700 0.003 0.000 1.014 81 T CA -0.572 61.531 62.100 0.005 0.000 0.986 81 T CB 2.395 71.266 68.868 0.006 0.000 1.021 81 T HN 0.046 nan 8.240 nan 0.000 0.458 82 V N 3.739 123.650 119.914 -0.005 0.000 2.788 82 V HA 0.220 4.345 4.120 0.007 0.000 0.307 82 V C 1.122 177.214 176.094 -0.003 0.000 1.069 82 V CA 0.131 62.425 62.300 -0.010 0.000 1.173 82 V CB 0.439 32.253 31.823 -0.015 0.000 0.925 82 V HN 1.113 nan 8.190 nan 0.000 0.492 83 T N 3.131 117.683 114.554 -0.003 0.000 2.895 83 T HA 0.466 4.820 4.350 0.007 0.000 0.283 83 T C -1.299 173.400 174.700 -0.001 0.000 1.014 83 T CA -1.806 60.295 62.100 0.003 0.000 1.037 83 T CB 1.990 70.865 68.868 0.011 0.000 1.006 83 T HN 0.524 nan 8.240 nan 0.000 0.468 84 P HA 0.058 nan 4.420 nan 0.000 0.219 84 P C 0.149 177.448 177.300 -0.001 0.000 1.150 84 P CA 0.910 64.010 63.100 -0.002 0.000 0.814 84 P CB 0.478 32.178 31.700 -0.001 0.000 0.787 85 E N -0.744 119.458 120.200 0.003 0.000 2.423 85 E HA 0.310 4.664 4.350 0.007 0.000 0.269 85 E C -0.806 175.802 176.600 0.013 0.000 0.948 85 E CA -1.063 55.340 56.400 0.004 0.000 0.802 85 E CB 1.116 30.816 29.700 0.001 0.000 1.339 85 E HN -0.215 nan 8.360 nan 0.000 0.445 86 E N 0.998 121.206 120.200 0.013 0.000 2.452 86 E HA 0.128 4.482 4.350 0.007 0.000 0.261 86 E C -1.256 175.358 176.600 0.023 0.000 0.987 86 E CA 0.195 56.609 56.400 0.024 0.000 0.926 86 E CB 0.914 30.606 29.700 -0.014 0.000 0.934 86 E HN 0.226 nan 8.360 nan 0.000 0.452 87 V N 5.232 125.173 119.914 0.045 0.000 2.864 87 V HA 0.579 4.703 4.120 0.007 0.000 0.314 87 V C -0.800 175.338 176.094 0.073 0.000 1.073 87 V CA -0.751 61.580 62.300 0.051 0.000 0.956 87 V CB 1.554 33.412 31.823 0.059 0.000 1.023 87 V HN 0.619 nan 8.190 nan 0.000 0.435 88 I N 4.992 125.602 120.570 0.066 0.000 2.436 88 I HA 0.421 4.595 4.170 0.007 0.000 0.289 88 I C -0.433 175.735 176.117 0.085 0.000 1.010 88 I CA -0.571 60.777 61.300 0.079 0.000 1.098 88 I CB 1.786 39.810 38.000 0.040 0.000 1.266 88 I HN 0.579 nan 8.210 nan 0.000 0.434 89 N N 4.385 123.157 118.700 0.119 0.000 2.408 89 N HA 0.149 4.893 4.740 0.007 0.000 0.257 89 N C 0.510 176.052 175.510 0.054 0.000 1.064 89 N CA -0.030 53.079 53.050 0.100 0.000 0.952 89 N CB 1.301 39.873 38.487 0.142 0.000 1.093 89 N HN 0.735 nan 8.380 nan 0.000 0.490 90 T N -1.317 113.258 114.554 0.036 0.000 3.054 90 T HA -0.019 4.335 4.350 0.007 0.000 0.255 90 T C 1.621 176.326 174.700 0.009 0.000 1.035 90 T CA 0.346 62.454 62.100 0.013 0.000 0.941 90 T CB -0.257 68.616 68.868 0.008 0.000 1.026 90 T HN 0.485 nan 8.240 nan 0.000 0.533 91 T N -0.432 114.135 114.554 0.021 0.000 2.881 91 T HA 0.174 4.529 4.350 0.007 0.000 0.270 91 T C 2.087 176.793 174.700 0.009 0.000 1.068 91 T CA 0.946 63.058 62.100 0.019 0.000 1.131 91 T CB -1.140 67.748 68.868 0.033 0.000 0.871 91 T HN 1.069 nan 8.240 nan 0.000 0.479 92 G N 1.460 110.261 108.800 0.000 0.000 2.221 92 G HA2 -0.247 3.717 3.960 0.007 0.000 0.265 92 G HA3 -0.247 3.717 3.960 0.007 0.000 0.265 92 G C 0.238 175.135 174.900 -0.004 0.000 1.041 92 G CA 0.438 45.526 45.100 -0.019 0.000 0.807 92 G HN 0.669 nan 8.290 nan 0.000 0.502 93 E N -0.657 119.554 120.200 0.018 0.000 2.630 93 E HA 0.307 4.661 4.350 0.007 0.000 0.218 93 E C 1.411 178.047 176.600 0.061 0.000 0.977 93 E CA -0.008 56.413 56.400 0.034 0.000 1.038 93 E CB 0.855 30.578 29.700 0.039 0.000 1.051 93 E HN 0.493 nan 8.360 nan 0.000 0.487 94 G N 1.666 110.502 108.800 0.060 0.000 2.380 94 G HA2 0.439 4.404 3.960 0.007 0.000 0.262 94 G HA3 0.439 4.404 3.960 0.007 0.000 0.262 94 G C -0.241 174.725 174.900 0.111 0.000 1.243 94 G CA -0.193 44.974 45.100 0.113 0.000 0.865 94 G HN 0.056 nan 8.290 nan 0.000 0.513 95 I N 2.199 122.918 120.570 0.250 0.000 2.468 95 I HA 0.279 4.454 4.170 0.007 0.000 0.285 95 I C -1.165 175.247 176.117 0.491 0.000 1.039 95 I CA -0.621 60.831 61.300 0.254 0.000 1.074 95 I CB 1.888 39.983 38.000 0.157 0.000 1.228 95 I HN 0.181 nan 8.210 nan 0.000 0.436 96 F N 3.718 123.648 119.950 -0.033 0.000 2.444 96 F HA 0.322 4.852 4.527 0.006 0.000 0.342 96 F C 0.449 176.242 175.800 -0.012 0.000 1.121 96 F CA -1.399 56.534 58.000 -0.111 0.000 0.997 96 F CB 1.176 39.922 39.000 -0.424 0.000 1.130 96 F HN 0.365 nan 8.300 nan 0.000 0.454 97 D N 4.351 124.833 120.400 0.135 0.000 2.339 97 D HA 0.146 4.791 4.640 0.007 0.000 0.241 97 D C 1.231 177.566 176.300 0.058 0.000 1.183 97 D CA -0.115 53.931 54.000 0.077 0.000 0.859 97 D CB 0.787 41.606 40.800 0.032 0.000 1.067 97 D HN 0.604 nan 8.370 nan 0.000 0.484 98 I N 0.947 121.503 120.570 -0.024 0.000 3.291 98 I HA 0.108 4.283 4.170 0.007 0.000 0.279 98 I C 0.688 176.716 176.117 -0.149 0.000 1.294 98 I CA -0.147 60.987 61.300 -0.276 0.000 1.428 98 I CB 0.037 37.809 38.000 -0.381 0.000 1.070 98 I HN -0.048 nan 8.210 nan 0.000 0.478 99 R N 3.014 123.474 120.500 -0.066 0.000 2.491 99 R HA 0.131 4.475 4.340 0.007 0.000 0.283 99 R C 0.308 176.501 176.300 -0.177 0.000 1.072 99 R CA -0.193 55.852 56.100 -0.091 0.000 1.048 99 R CB 0.562 30.818 30.300 -0.074 0.000 0.983 99 R HN 0.372 nan 8.270 nan 0.000 0.450 100 E N 2.325 122.266 120.200 -0.433 0.000 2.413 100 E HA -0.168 4.186 4.350 0.007 0.000 0.263 100 E C -0.412 175.968 176.600 -0.367 0.000 1.015 100 E CA 0.391 56.293 56.400 -0.830 0.000 0.916 100 E CB 0.232 29.278 29.700 -1.090 0.000 0.947 100 E HN 0.658 nan 8.360 nan 0.000 0.440 101 N N 1.483 120.019 118.700 -0.273 0.000 2.753 101 N HA -0.299 4.446 4.740 0.007 0.000 0.251 101 N C 0.081 175.537 175.510 -0.091 0.000 1.097 101 N CA 0.353 53.319 53.050 -0.139 0.000 0.786 101 N CB -0.865 37.544 38.487 -0.128 0.000 1.137 101 N HN 0.480 nan 8.380 nan 0.000 0.566 102 A N -0.795 121.977 122.820 -0.081 0.000 2.267 102 A HA 0.167 4.492 4.320 0.007 0.000 0.213 102 A C 0.709 178.271 177.584 -0.036 0.000 1.192 102 A CA 0.363 52.370 52.037 -0.050 0.000 0.851 102 A CB 0.351 19.326 19.000 -0.042 0.000 0.881 102 A HN 0.273 nan 8.150 nan 0.000 0.494 103 N N -0.957 117.723 118.700 -0.032 0.000 2.531 103 N HA 0.223 4.968 4.740 0.007 0.000 0.290 103 N C 0.098 175.584 175.510 -0.039 0.000 1.257 103 N CA -0.459 52.567 53.050 -0.040 0.000 0.863 103 N CB 0.826 39.285 38.487 -0.047 0.000 1.320 103 N HN 0.168 nan 8.380 nan 0.000 0.538 104 E N 0.081 120.251 120.200 -0.050 0.000 2.077 104 E HA -0.048 4.306 4.350 0.007 0.000 0.193 104 E C 0.150 176.729 176.600 -0.035 0.000 0.989 104 E CA 1.052 57.427 56.400 -0.042 0.000 0.800 104 E CB 0.105 29.775 29.700 -0.049 0.000 0.746 104 E HN 0.429 nan 8.360 nan 0.000 0.452 105 c N 0.627 119.203 118.600 -0.041 0.000 2.351 105 c HA 0.114 4.689 4.570 0.007 0.000 0.359 105 c C 1.873 175.968 174.090 0.008 0.000 1.193 105 c CA -0.779 55.534 56.329 -0.027 0.000 2.270 105 c CB 1.342 43.822 42.510 -0.050 0.000 2.369 105 c HN 0.449 nan 8.230 nan 0.000 0.553 106 E N 0.772 120.989 120.200 0.029 0.000 2.051 106 E HA -0.146 4.208 4.350 0.007 0.000 0.192 106 E C 0.905 177.618 176.600 0.188 0.000 0.991 106 E CA 0.971 57.422 56.400 0.086 0.000 0.799 106 E CB 0.084 29.833 29.700 0.081 0.000 0.748 106 E HN 0.653 nan 8.360 nan 0.000 0.449 107 S N -0.661 115.103 115.700 0.106 0.000 2.513 107 S HA 0.035 4.510 4.470 0.007 0.000 0.276 107 S C 0.713 175.333 174.600 0.033 0.000 1.254 107 S CA -0.601 57.644 58.200 0.075 0.000 1.053 107 S CB 0.404 63.553 63.200 -0.085 0.000 0.958 107 S HN 0.374 nan 8.310 nan 0.000 0.491 108 Y N 3.882 124.238 120.300 0.093 0.000 2.574 108 Y HA 0.244 4.799 4.550 0.009 0.000 0.294 108 Y C 0.942 176.770 175.900 -0.120 0.000 1.142 108 Y CA 0.647 58.743 58.100 -0.006 0.000 1.314 108 Y CB -0.290 38.224 38.460 0.089 0.000 0.991 108 Y HN 0.553 nan 8.280 nan 0.000 0.555 109 L N 0.300 121.169 121.223 -0.590 0.000 2.607 109 L HA 0.217 4.562 4.340 0.007 0.000 0.228 109 L C -0.349 176.450 176.870 -0.118 0.000 1.123 109 L CA -0.032 54.611 54.840 -0.328 0.000 0.890 109 L CB -0.084 41.789 42.059 -0.310 0.000 1.103 109 L HN 0.094 nan 8.230 nan 0.000 0.468 110 D N -0.349 119.940 120.400 -0.186 0.000 2.181 110 D HA 0.449 5.093 4.640 0.007 0.000 0.248 110 D C -0.510 175.688 176.300 -0.170 0.000 1.020 110 D CA -0.088 53.831 54.000 -0.136 0.000 0.891 110 D CB 2.900 43.635 40.800 -0.108 0.000 1.187 110 D HN -0.331 nan 8.370 nan 0.000 0.443 111 V N 1.291 121.130 119.914 -0.125 0.000 2.604 111 V HA 0.184 4.308 4.120 0.007 0.000 0.305 111 V C 0.007 176.053 176.094 -0.081 0.000 1.043 111 V CA -1.016 61.208 62.300 -0.126 0.000 0.888 111 V CB 2.036 33.809 31.823 -0.083 0.000 0.995 111 V HN 0.738 nan 8.190 nan 0.000 0.429 112 c N 6.142 124.697 118.600 -0.074 0.000 2.595 112 c HA 0.416 4.991 4.570 0.007 0.000 0.374 112 c C 0.585 174.652 174.090 -0.038 0.000 1.250 112 c CA -0.253 56.046 56.329 -0.051 0.000 1.595 112 c CB -1.626 40.857 42.510 -0.045 0.000 2.257 112 c HN 0.994 nan 8.230 nan 0.000 0.568 113 c N 5.341 123.921 118.600 -0.033 0.000 2.391 113 c HA 0.822 5.397 4.570 0.007 0.000 0.339 113 c C 0.950 175.029 174.090 -0.018 0.000 1.205 113 c CA -0.037 56.278 56.329 -0.023 0.000 1.937 113 c CB 0.757 43.253 42.510 -0.024 0.000 2.341 113 c HN 1.079 nan 8.230 nan 0.000 0.516 114 G N 4.022 112.815 108.800 -0.012 0.000 2.415 114 G HA2 0.494 4.459 3.960 0.007 0.000 0.269 114 G HA3 0.494 4.459 3.960 0.007 0.000 0.269 114 G C -0.429 174.465 174.900 -0.010 0.000 1.209 114 G CA -0.438 44.656 45.100 -0.010 0.000 0.835 114 G HN 0.853 nan 8.290 nan 0.000 0.534 115 L N 2.670 123.887 121.223 -0.010 0.000 2.473 115 L HA 0.222 4.566 4.340 0.007 0.000 0.268 115 L C -0.969 175.897 176.870 -0.007 0.000 1.215 115 L CA -1.284 53.550 54.840 -0.010 0.000 0.823 115 L CB 0.531 42.584 42.059 -0.010 0.000 1.099 115 L HN 0.435 nan 8.230 nan 0.000 0.483 130 V N 1.013 120.926 119.914 -0.003 0.000 2.470 130 V HA 0.139 4.264 4.120 0.007 0.000 0.276 130 V C 0.561 176.654 176.094 -0.002 0.000 1.040 130 V CA -0.220 62.079 62.300 -0.001 0.000 1.008 130 V CB 1.205 33.029 31.823 0.001 0.000 0.990 130 V HN 0.328 nan 8.190 nan 0.000 0.477 131 V N 9.064 128.978 119.914 0.000 0.000 2.368 131 V HA 0.262 4.387 4.120 0.007 0.000 0.266 131 V C -1.154 174.945 176.094 0.009 0.000 1.045 131 V CA -1.208 61.094 62.300 0.003 0.000 0.899 131 V CB 0.899 32.726 31.823 0.006 0.000 1.006 131 V HN 0.838 nan 8.190 nan 0.000 0.470 132 P HA 0.295 nan 4.420 nan 0.000 0.272 132 P C -0.100 177.210 177.300 0.017 0.000 1.240 132 P CA -0.083 63.022 63.100 0.009 0.000 0.791 132 P CB 1.345 33.047 31.700 0.002 0.000 0.978 133 V N -0.361 119.564 119.914 0.019 0.000 3.556 133 V HA 0.239 4.364 4.120 0.007 0.000 0.292 133 V C 0.655 176.761 176.094 0.019 0.000 1.030 133 V CA -1.169 61.146 62.300 0.024 0.000 1.009 133 V CB 0.161 31.997 31.823 0.023 0.000 1.242 133 V HN 0.480 nan 8.190 nan 0.000 0.431 134 L N 1.800 123.035 121.223 0.020 0.000 2.513 134 L HA 0.271 4.616 4.340 0.007 0.000 0.272 134 L C 0.173 177.052 176.870 0.015 0.000 1.187 134 L CA 0.766 55.617 54.840 0.018 0.000 0.895 134 L CB -0.138 41.931 42.059 0.017 0.000 1.147 134 L HN 0.889 nan 8.230 nan 0.000 0.483 135 K N 6.526 126.935 120.400 0.015 0.000 2.139 135 K HA 0.553 4.877 4.320 0.007 0.000 0.243 135 K C -2.254 174.352 176.600 0.009 0.000 0.983 135 K CA -1.651 54.647 56.287 0.018 0.000 0.890 135 K CB 0.697 33.209 32.500 0.021 0.000 1.090 135 K HN 0.528 nan 8.250 nan 0.000 0.445 136 P HA 0.035 nan 4.420 nan 0.000 0.269 136 P C -0.892 176.309 177.300 -0.165 0.000 1.215 136 P CA -0.201 62.834 63.100 -0.109 0.000 0.780 136 P CB 0.838 32.496 31.700 -0.070 0.000 0.898 137 S N 0.848 116.332 115.700 -0.361 0.000 2.513 137 S HA 0.694 5.168 4.470 0.007 0.000 0.299 137 S C -0.792 173.462 174.600 -0.578 0.000 1.087 137 S CA -0.266 57.800 58.200 -0.223 0.000 1.012 137 S CB 0.593 63.837 63.200 0.073 0.000 1.044 137 S HN 0.284 nan 8.310 nan 0.000 0.485 138 F N 1.144 121.158 119.950 0.107 0.000 2.547 138 F HA 0.441 4.972 4.527 0.007 0.000 0.316 138 F C 0.644 176.514 175.800 0.117 0.000 1.121 138 F CA -1.130 56.924 58.000 0.089 0.000 0.911 138 F CB 0.979 40.022 39.000 0.071 0.000 1.179 138 F HN 0.718 nan 8.300 nan 0.000 0.443 139 c N 0.418 119.168 118.600 0.251 0.000 2.595 139 c HA 0.715 5.290 4.570 0.007 0.000 0.384 139 c C 1.403 175.587 174.090 0.158 0.000 1.289 139 c CA -0.059 56.379 56.329 0.182 0.000 2.372 139 c CB 0.334 42.918 42.510 0.123 0.000 2.593 139 c HN 1.496 nan 8.230 nan 0.000 0.639 140 G N 1.906 110.732 108.800 0.042 0.000 2.225 140 G HA2 -0.186 3.779 3.960 0.007 0.000 0.267 140 G HA3 -0.186 3.779 3.960 0.007 0.000 0.267 140 G C -0.172 174.922 174.900 0.323 0.000 1.024 140 G CA 0.321 45.383 45.100 -0.063 0.000 0.784 140 G HN 0.886 nan 8.290 nan 0.000 0.507 141 I N 0.668 121.511 120.570 0.455 0.000 2.337 141 I HA 0.298 4.472 4.170 0.007 0.000 0.291 141 I C 0.989 177.361 176.117 0.425 0.000 1.046 141 I CA -0.510 61.022 61.300 0.385 0.000 1.324 141 I CB 0.918 39.060 38.000 0.238 0.000 1.409 141 I HN 0.269 nan 8.210 nan 0.000 0.494 142 R N 5.745 126.478 120.500 0.389 0.000 2.404 142 R HA 0.311 4.656 4.340 0.007 0.000 0.291 142 R C -0.499 175.775 176.300 -0.042 0.000 1.025 142 R CA -0.475 55.714 56.100 0.148 0.000 0.991 142 R CB 0.837 31.279 30.300 0.237 0.000 1.053 142 R HN 0.543 nan 8.270 nan 0.000 0.479 143 N N 2.427 120.974 118.700 -0.254 0.000 3.091 143 N HA 0.036 4.780 4.740 0.007 0.000 0.255 143 N C -0.035 175.289 175.510 -0.309 0.000 1.204 143 N CA -0.260 52.630 53.050 -0.266 0.000 0.990 143 N CB 1.293 39.566 38.487 -0.357 0.000 1.260 143 N HN 0.666 nan 8.380 nan 0.000 0.502 144 E N 1.022 121.107 120.200 -0.192 0.000 2.160 144 E HA -0.152 4.202 4.350 0.007 0.000 0.195 144 E C 1.102 177.606 176.600 -0.160 0.000 0.991 144 E CA 1.127 57.427 56.400 -0.167 0.000 0.810 144 E CB 0.284 29.962 29.700 -0.037 0.000 0.742 144 E HN 0.419 nan 8.360 nan 0.000 0.466 145 R N -0.774 119.634 120.500 -0.153 0.000 2.317 145 R HA 0.172 4.517 4.340 0.007 0.000 0.208 145 R C 0.351 176.525 176.300 -0.210 0.000 0.914 145 R CA 0.340 56.358 56.100 -0.137 0.000 1.060 145 R CB 0.994 31.233 30.300 -0.102 0.000 1.015 145 R HN 0.147 nan 8.270 nan 0.000 0.498 146 G N 1.102 109.718 108.800 -0.306 0.000 2.716 146 G HA2 -0.232 3.733 3.960 0.007 0.000 0.686 146 G HA3 -0.232 3.733 3.960 0.007 0.000 0.686 146 G C -0.628 173.973 174.900 -0.498 0.000 1.337 146 G CA -1.002 43.829 45.100 -0.448 0.000 0.829 146 G HN 0.061 nan 8.290 nan 0.000 0.599 147 L N 2.100 122.926 121.223 -0.662 0.000 2.371 147 L HA 0.407 4.752 4.340 0.007 0.000 0.272 147 L C 1.355 177.866 176.870 -0.598 0.000 1.124 147 L CA 0.276 54.769 54.840 -0.579 0.000 0.816 147 L CB 1.053 42.672 42.059 -0.734 0.000 1.129 147 L HN 0.864 nan 8.230 nan 0.000 0.448 148 D N 0.493 120.678 120.400 -0.357 0.000 2.845 148 D HA -0.281 4.363 4.640 0.007 0.000 0.167 148 D C -0.372 175.723 176.300 -0.341 0.000 1.672 148 D CA 2.783 56.630 54.000 -0.256 0.000 1.924 148 D CB -0.597 40.151 40.800 -0.088 0.000 1.372 148 D HN 0.452 nan 8.370 nan 0.000 0.423 149 F N -1.809 117.889 119.950 -0.420 0.000 2.741 149 F HA 0.672 5.202 4.527 0.005 0.000 0.311 149 F C -0.782 174.800 175.800 -0.365 0.000 1.149 149 F CA -1.526 56.145 58.000 -0.549 0.000 0.930 149 F CB 1.254 39.476 39.000 -1.296 0.000 1.312 149 F HN -0.215 nan 8.300 nan 0.000 0.450 150 K N 2.815 123.240 120.400 0.042 0.000 2.182 150 K HA 0.705 5.029 4.320 0.007 0.000 0.262 150 K C -0.777 175.947 176.600 0.206 0.000 0.957 150 K CA -0.635 55.689 56.287 0.061 0.000 0.842 150 K CB 1.034 33.549 32.500 0.025 0.000 1.099 150 K HN 0.825 nan 8.250 nan 0.000 0.438 151 I N -0.326 120.382 120.570 0.230 0.000 2.677 151 I HA 0.609 4.783 4.170 0.007 0.000 0.305 151 I C -0.136 176.078 176.117 0.162 0.000 0.988 151 I CA -0.463 60.993 61.300 0.261 0.000 1.260 151 I CB 1.924 40.126 38.000 0.337 0.000 1.410 151 I HN 0.572 nan 8.210 nan 0.000 0.523 152 T N 1.764 116.403 114.554 0.140 0.000 2.864 152 T HA 0.602 4.956 4.350 0.007 0.000 0.299 152 T C 0.329 175.068 174.700 0.065 0.000 1.166 152 T CA 0.137 62.292 62.100 0.092 0.000 1.007 152 T CB 1.225 70.144 68.868 0.084 0.000 1.219 152 T HN 1.533 nan 8.240 nan 0.000 0.506 153 G N 2.043 110.869 108.800 0.043 0.000 2.148 153 G HA2 -0.190 3.775 3.960 0.007 0.000 0.254 153 G HA3 -0.190 3.775 3.960 0.007 0.000 0.254 153 G C 0.108 175.017 174.900 0.015 0.000 0.981 153 G CA 0.781 45.893 45.100 0.021 0.000 0.670 153 G HN 0.980 nan 8.290 nan 0.000 0.528 154 Q N 0.289 120.108 119.800 0.033 0.000 2.199 154 Q HA 0.731 5.076 4.340 0.007 0.000 0.232 154 Q C 0.827 176.847 176.000 0.033 0.000 0.969 154 Q CA 0.443 56.264 55.803 0.031 0.000 0.925 154 Q CB 1.220 29.994 28.738 0.060 0.000 1.198 154 Q HN 0.677 nan 8.270 nan 0.000 0.494 155 T N -1.676 112.897 114.554 0.030 0.000 3.479 155 T HA 0.120 4.474 4.350 0.007 0.000 0.197 155 T C 1.057 175.787 174.700 0.050 0.000 0.912 155 T CA 0.486 62.607 62.100 0.035 0.000 1.281 155 T CB -0.668 68.215 68.868 0.025 0.000 1.588 155 T HN 0.800 nan 8.240 nan 0.000 0.389 156 N N 1.077 119.805 118.700 0.047 0.000 2.251 156 N HA 0.237 4.982 4.740 0.007 0.000 0.217 156 N C -0.653 174.896 175.510 0.065 0.000 1.124 156 N CA -0.441 52.648 53.050 0.065 0.000 0.843 156 N CB 0.171 38.693 38.487 0.059 0.000 1.024 156 N HN 0.311 nan 8.380 nan 0.000 0.501 157 E N 1.367 121.598 120.200 0.052 0.000 2.373 157 E HA 0.341 4.695 4.350 0.007 0.000 0.267 157 E C -0.210 176.459 176.600 0.116 0.000 1.032 157 E CA -0.263 56.169 56.400 0.054 0.000 0.889 157 E CB 1.040 30.758 29.700 0.031 0.000 0.984 157 E HN 0.403 nan 8.360 nan 0.000 0.425 158 A N 3.044 125.952 122.820 0.147 0.000 2.286 158 A HA 0.282 4.607 4.320 0.007 0.000 0.286 158 A C -0.024 177.732 177.584 0.287 0.000 1.097 158 A CA -0.749 51.363 52.037 0.126 0.000 0.821 158 A CB 0.433 19.481 19.000 0.081 0.000 1.076 158 A HN 0.499 nan 8.150 nan 0.000 0.490 159 E N 0.009 120.213 120.200 0.006 0.000 2.409 159 E HA 0.014 4.369 4.350 0.007 0.000 0.257 159 E C -0.730 175.694 176.600 -0.293 0.000 1.150 159 E CA 0.086 56.447 56.400 -0.065 0.000 0.942 159 E CB 0.229 29.765 29.700 -0.272 0.000 0.979 159 E HN 0.521 nan 8.360 nan 0.000 0.447 160 Y N 0.662 120.342 120.300 -1.034 0.000 2.569 160 Y HA 0.249 4.803 4.550 0.007 0.000 0.332 160 Y C 1.217 176.526 175.900 -0.985 0.000 1.120 160 Y CA 0.665 57.646 58.100 -1.866 0.000 1.416 160 Y CB -0.122 37.091 38.460 -2.078 0.000 1.210 160 Y HN 0.676 nan 8.280 nan 0.000 0.528 161 G N 4.615 112.830 108.800 -0.975 0.000 2.160 161 G HA2 -0.381 3.584 3.960 0.007 0.000 0.251 161 G HA3 -0.381 3.584 3.960 0.007 0.000 0.251 161 G C 1.023 175.513 174.900 -0.684 0.000 1.008 161 G CA 0.616 45.231 45.100 -0.808 0.000 0.724 161 G HN 0.748 nan 8.290 nan 0.000 0.514 162 E N -0.827 118.944 120.200 -0.715 0.000 2.077 162 E HA 0.015 4.370 4.350 0.007 0.000 0.193 162 E C 0.441 176.338 176.600 -1.173 0.000 0.989 162 E CA 0.684 56.511 56.400 -0.954 0.000 0.800 162 E CB -0.044 28.931 29.700 -1.208 0.000 0.746 162 E HN 0.600 nan 8.360 nan 0.000 0.452 163 F N -0.393 119.107 119.950 -0.751 0.000 2.564 163 F HA 0.313 4.844 4.527 0.007 0.000 0.361 163 F C -2.069 172.926 175.800 -1.341 0.000 1.161 163 F CA -2.219 54.886 58.000 -1.493 0.000 1.198 163 F CB 1.690 39.885 39.000 -1.342 0.000 1.424 163 F HN -0.067 nan 8.300 nan 0.000 0.517 164 P HA -0.172 nan 4.420 nan 0.000 0.227 164 P C 0.780 177.980 177.300 -0.168 0.000 1.145 164 P CA 1.309 64.178 63.100 -0.384 0.000 0.769 164 P CB -0.179 31.399 31.700 -0.203 0.000 0.769 165 W N -3.530 117.776 121.300 0.010 0.000 3.278 165 W HA 0.329 4.994 4.660 0.008 0.000 0.308 165 W C 0.066 176.619 176.519 0.057 0.000 1.253 165 W CA -0.281 57.078 57.345 0.022 0.000 1.759 165 W CB -1.073 28.362 29.460 -0.042 0.000 1.093 165 W HN -0.281 nan 8.180 nan 0.000 0.648 166 M N 2.494 122.059 119.600 -0.059 0.000 2.251 166 M HA 0.190 4.674 4.480 0.007 0.000 0.346 166 M C -0.427 176.053 176.300 0.300 0.000 1.499 166 M CA -0.404 54.975 55.300 0.132 0.000 1.128 166 M CB 0.342 32.948 32.600 0.010 0.000 1.809 166 M HN -0.175 nan 8.290 nan 0.000 0.464 167 V N 2.744 122.851 119.914 0.321 0.000 2.715 167 V HA 0.825 4.950 4.120 0.007 0.000 0.310 167 V C -0.068 176.216 176.094 0.316 0.000 1.054 167 V CA -1.136 61.340 62.300 0.293 0.000 0.928 167 V CB 2.038 33.972 31.823 0.184 0.000 1.007 167 V HN 0.911 nan 8.190 nan 0.000 0.437 168 A N 3.303 126.230 122.820 0.178 0.000 2.318 168 A HA 0.791 5.116 4.320 0.007 0.000 0.324 168 A C -0.775 176.731 177.584 -0.131 0.000 1.170 168 A CA -0.508 51.531 52.037 0.003 0.000 0.810 168 A CB 1.320 20.152 19.000 -0.281 0.000 1.198 168 A HN 0.654 nan 8.150 nan 0.000 0.484 169 V N 4.407 124.230 119.914 -0.152 0.000 2.364 169 V HA 0.390 4.514 4.120 0.007 0.000 0.272 169 V C -0.086 175.835 176.094 -0.289 0.000 1.036 169 V CA 0.074 62.262 62.300 -0.187 0.000 0.880 169 V CB 0.386 32.118 31.823 -0.152 0.000 0.991 169 V HN 0.745 nan 8.190 nan 0.000 0.460 170 L N 4.106 125.147 121.223 -0.303 0.000 2.323 170 L HA 0.619 4.963 4.340 0.007 0.000 0.265 170 L C 0.029 176.743 176.870 -0.260 0.000 1.012 170 L CA -1.100 53.541 54.840 -0.331 0.000 0.820 170 L CB 1.972 43.809 42.059 -0.370 0.000 1.334 170 L HN 0.414 nan 8.230 nan 0.000 0.427 171 K N 0.398 120.671 120.400 -0.213 0.000 2.368 171 K HA 0.306 4.630 4.320 0.007 0.000 0.282 171 K C 0.537 177.066 176.600 -0.118 0.000 1.035 171 K CA 0.014 56.210 56.287 -0.151 0.000 0.973 171 K CB 1.504 33.957 32.500 -0.077 0.000 0.957 171 K HN 0.741 nan 8.250 nan 0.000 0.474 172 A N 3.928 126.690 122.820 -0.096 0.000 1.984 172 A HA -0.035 4.289 4.320 0.007 0.000 0.214 172 A C 0.690 178.257 177.584 -0.029 0.000 1.173 172 A CA 0.357 52.357 52.037 -0.062 0.000 0.673 172 A CB -0.201 18.767 19.000 -0.054 0.000 0.830 172 A HN 0.786 nan 8.150 nan 0.000 0.453 181 E N 1.086 121.297 120.200 0.018 0.000 2.262 181 E HA -0.054 4.300 4.350 0.007 0.000 0.290 181 E C 0.501 177.089 176.600 -0.021 0.000 1.066 181 E CA 0.446 56.850 56.400 0.007 0.000 2.213 181 E CB -0.210 29.496 29.700 0.011 0.000 2.355 181 E HN 0.403 nan 8.360 nan 0.000 1.173 182 Q N 0.368 120.138 119.800 -0.049 0.000 2.387 182 Q HA 0.228 4.572 4.340 0.007 0.000 0.212 182 Q C 0.549 176.392 176.000 -0.261 0.000 0.925 182 Q CA 0.062 55.793 55.803 -0.120 0.000 0.901 182 Q CB 0.497 29.189 28.738 -0.076 0.000 1.020 182 Q HN 0.122 nan 8.270 nan 0.000 0.545 183 L N 1.547 122.574 121.223 -0.328 0.000 2.361 183 L HA 0.073 4.418 4.340 0.007 0.000 0.278 183 L C 0.437 177.197 176.870 -0.184 0.000 1.113 183 L CA 0.247 54.828 54.840 -0.432 0.000 0.849 183 L CB 1.434 43.239 42.059 -0.423 0.000 1.155 183 L HN -0.016 nan 8.230 nan 0.000 0.452 184 V N 3.803 123.610 119.914 -0.179 0.000 2.575 184 V HA 0.084 4.208 4.120 0.007 0.000 0.242 184 V C 0.676 176.753 176.094 -0.028 0.000 1.045 184 V CA 0.796 63.053 62.300 -0.071 0.000 1.065 184 V CB 0.290 32.049 31.823 -0.107 0.000 0.717 184 V HN 0.902 nan 8.190 nan 0.000 0.467 185 c N -2.430 116.134 118.600 -0.061 0.000 3.249 185 c HA 0.647 5.221 4.570 0.007 0.000 0.350 185 c C 0.523 174.629 174.090 0.026 0.000 1.431 185 c CA -0.585 55.742 56.329 -0.003 0.000 1.209 185 c CB 0.905 43.381 42.510 -0.056 0.000 1.546 185 c HN 0.487 nan 8.230 nan 0.000 0.450 186 G N -0.497 108.358 108.800 0.093 0.000 2.613 186 G HA2 0.841 4.805 3.960 0.007 0.000 0.303 186 G HA3 0.841 4.805 3.960 0.007 0.000 0.303 186 G C -0.286 174.679 174.900 0.109 0.000 1.312 186 G CA 0.176 45.378 45.100 0.169 0.000 1.036 186 G HN 1.623 nan 8.290 nan 0.000 0.513 187 G N -1.668 107.223 108.800 0.151 0.000 2.349 187 G HA2 0.615 4.579 3.960 0.007 0.000 0.294 187 G HA3 0.615 4.579 3.960 0.007 0.000 0.294 187 G C -0.947 174.055 174.900 0.169 0.000 1.380 187 G CA 0.388 45.556 45.100 0.114 0.000 0.811 187 G HN 1.583 nan 8.290 nan 0.000 0.519 188 S N -1.139 114.650 115.700 0.147 0.000 2.548 188 S HA 0.700 5.175 4.470 0.007 0.000 0.286 188 S C -1.062 173.636 174.600 0.163 0.000 1.098 188 S CA -0.710 57.608 58.200 0.197 0.000 0.930 188 S CB 2.000 65.296 63.200 0.160 0.000 1.070 188 S HN 1.275 nan 8.310 nan 0.000 0.480 189 L N 3.437 124.793 121.223 0.220 0.000 2.313 189 L HA 0.510 4.855 4.340 0.007 0.000 0.282 189 L C 0.606 177.574 176.870 0.163 0.000 1.092 189 L CA -0.188 54.766 54.840 0.190 0.000 0.831 189 L CB 0.358 42.561 42.059 0.240 0.000 1.159 189 L HN 0.874 nan 8.230 nan 0.000 0.442 190 I N 2.032 122.678 120.570 0.126 0.000 4.187 190 I HA 0.669 4.844 4.170 0.007 0.000 0.326 190 I C 0.467 176.708 176.117 0.207 0.000 1.302 190 I CA 0.095 61.487 61.300 0.154 0.000 1.196 190 I CB 0.285 38.333 38.000 0.079 0.000 1.095 190 I HN 0.565 nan 8.210 nan 0.000 0.411 191 A N 0.875 123.757 122.820 0.103 0.000 2.606 191 A HA 0.641 4.965 4.320 0.007 0.000 0.293 191 A C -2.399 175.128 177.584 -0.094 0.000 1.082 191 A CA -0.991 51.034 52.037 -0.019 0.000 0.685 191 A CB 0.572 19.561 19.000 -0.018 0.000 1.284 191 A HN -0.128 nan 8.150 nan 0.000 0.408 192 P HA -0.115 nan 4.420 nan 0.000 0.217 192 P C 0.889 178.142 177.300 -0.078 0.000 1.148 192 P CA 2.100 65.006 63.100 -0.323 0.000 0.834 192 P CB 0.309 31.666 31.700 -0.571 0.000 0.783 193 S N -1.943 113.715 115.700 -0.070 0.000 2.663 193 S HA 0.219 4.693 4.470 0.007 0.000 0.243 193 S C 0.021 174.616 174.600 -0.009 0.000 1.009 193 S CA -0.254 57.930 58.200 -0.026 0.000 0.988 193 S CB 0.487 63.662 63.200 -0.042 0.000 0.896 193 S HN -0.171 nan 8.310 nan 0.000 0.502 194 V N 1.693 121.611 119.914 0.007 0.000 2.638 194 V HA 0.539 4.664 4.120 0.007 0.000 0.306 194 V C -0.610 175.513 176.094 0.049 0.000 1.052 194 V CA -0.701 61.613 62.300 0.023 0.000 0.885 194 V CB 1.952 33.792 31.823 0.029 0.000 0.999 194 V HN 0.032 nan 8.190 nan 0.000 0.424 195 V N 5.331 125.269 119.914 0.040 0.000 2.495 195 V HA 0.527 4.651 4.120 0.007 0.000 0.298 195 V C -0.523 175.593 176.094 0.036 0.000 1.031 195 V CA -0.655 61.675 62.300 0.051 0.000 0.871 195 V CB 1.891 33.740 31.823 0.044 0.000 0.988 195 V HN 0.694 nan 8.190 nan 0.000 0.432 196 L N 4.756 126.004 121.223 0.041 0.000 2.295 196 L HA 0.863 5.208 4.340 0.007 0.000 0.285 196 L C -0.048 176.829 176.870 0.013 0.000 1.035 196 L CA 1.063 55.919 54.840 0.026 0.000 0.806 196 L CB 1.627 43.698 42.059 0.020 0.000 1.214 196 L HN 0.867 nan 8.230 nan 0.000 0.426 197 T N 2.246 116.783 114.554 -0.029 0.000 2.645 197 T HA 0.672 5.027 4.350 0.007 0.000 0.300 197 T C -0.559 174.049 174.700 -0.153 0.000 1.210 197 T CA -0.128 61.931 62.100 -0.069 0.000 1.034 197 T CB 0.868 69.686 68.868 -0.084 0.000 1.537 197 T HN 0.851 nan 8.240 nan 0.000 0.492 198 G N 0.388 109.045 108.800 -0.239 0.000 2.395 198 G HA2 0.531 4.495 3.960 0.007 0.000 0.283 198 G HA3 0.531 4.495 3.960 0.007 0.000 0.283 198 G C 1.175 175.785 174.900 -0.484 0.000 1.178 198 G CA 0.167 45.056 45.100 -0.351 0.000 0.837 198 G HN 0.978 nan 8.290 nan 0.000 0.518 199 A N 1.622 124.079 122.820 -0.605 0.000 1.940 199 A HA -0.155 4.170 4.320 0.007 0.000 0.219 199 A C 2.026 179.220 177.584 -0.650 0.000 1.176 199 A CA 1.945 53.508 52.037 -0.791 0.000 0.631 199 A CB -0.844 17.224 19.000 -1.553 0.000 0.814 199 A HN 0.948 nan 8.150 nan 0.000 0.446 200 H N -1.469 117.284 119.070 -0.527 0.000 2.489 200 H HA -0.126 4.435 4.556 0.008 0.000 0.295 200 H C 1.914 177.227 175.328 -0.025 0.000 1.082 200 H CA 1.504 57.497 56.048 -0.092 0.000 1.295 200 H CB -0.798 28.992 29.762 0.048 0.000 1.380 200 H HN 0.449 nan 8.280 nan 0.000 0.548 201 c N 1.084 119.342 118.600 -0.569 0.000 2.466 201 c HA -0.013 4.561 4.570 0.007 0.000 0.278 201 c C 2.732 176.802 174.090 -0.034 0.000 1.288 201 c CA 0.913 57.050 56.329 -0.320 0.000 1.722 201 c CB -0.419 41.853 42.510 -0.397 0.000 2.017 201 c HN 0.703 nan 8.230 nan 0.000 0.488 202 V N -2.084 117.804 119.914 -0.043 0.000 3.432 202 V HA 0.201 4.326 4.120 0.007 0.000 0.298 202 V C 1.413 177.575 176.094 0.115 0.000 1.464 202 V CA 0.648 63.013 62.300 0.109 0.000 1.046 202 V CB -1.374 30.457 31.823 0.013 0.000 0.887 202 V HN 0.534 nan 8.190 nan 0.000 0.441 203 N N 2.642 121.367 118.700 0.043 0.000 2.091 203 N HA -0.245 4.499 4.740 0.007 0.000 0.193 203 N C 1.881 177.428 175.510 0.063 0.000 1.021 203 N CA 2.117 55.209 53.050 0.070 0.000 0.862 203 N CB 0.029 38.609 38.487 0.155 0.000 1.018 203 N HN 0.737 nan 8.380 nan 0.000 0.429 204 S N -1.477 114.229 115.700 0.010 0.000 2.603 204 S HA -0.018 4.457 4.470 0.007 0.000 0.220 204 S C 0.737 175.189 174.600 -0.247 0.000 0.967 204 S CA 0.096 58.218 58.200 -0.131 0.000 0.920 204 S CB -0.254 62.807 63.200 -0.232 0.000 0.773 204 S HN 0.399 nan 8.310 nan 0.000 0.529 205 Y N 1.380 121.685 120.300 0.008 0.000 2.555 205 Y HA 0.376 4.931 4.550 0.008 0.000 0.259 205 Y C 2.210 178.110 175.900 0.002 0.000 1.179 205 Y CA -0.723 57.377 58.100 0.000 0.000 1.230 205 Y CB -0.043 38.409 38.460 -0.013 0.000 1.146 205 Y HN 0.245 nan 8.280 nan 0.000 0.526 206 Q N -0.148 119.720 119.800 0.114 0.000 2.112 206 Q HA -0.178 4.167 4.340 0.007 0.000 0.206 206 Q C 1.424 177.464 176.000 0.065 0.000 0.987 206 Q CA 1.952 57.803 55.803 0.079 0.000 0.858 206 Q CB -0.105 28.668 28.738 0.058 0.000 0.905 206 Q HN 0.254 nan 8.270 nan 0.000 0.420 207 S N 0.182 115.915 115.700 0.055 0.000 2.572 207 S HA 0.089 4.564 4.470 0.007 0.000 0.228 207 S C 0.147 174.781 174.600 0.056 0.000 0.963 207 S CA -0.152 58.075 58.200 0.045 0.000 0.939 207 S CB 0.198 63.416 63.200 0.029 0.000 0.804 207 S HN 0.250 nan 8.310 nan 0.000 0.480 208 N N 0.852 119.607 118.700 0.091 0.000 2.622 208 N HA 0.263 5.008 4.740 0.007 0.000 0.293 208 N C 0.505 176.111 175.510 0.160 0.000 1.788 208 N CA -0.040 53.080 53.050 0.116 0.000 0.860 208 N CB -0.267 38.290 38.487 0.117 0.000 1.388 208 N HN 0.101 nan 8.380 nan 0.000 0.496 209 L N -0.677 120.606 121.223 0.099 0.000 2.261 209 L HA -0.083 4.261 4.340 0.007 0.000 0.216 209 L C 0.993 177.870 176.870 0.012 0.000 1.114 209 L CA 0.923 55.794 54.840 0.051 0.000 0.777 209 L CB -0.100 41.975 42.059 0.027 0.000 0.910 209 L HN 0.317 nan 8.230 nan 0.000 0.440 210 D N 0.436 120.854 120.400 0.030 0.000 2.310 210 D HA -0.103 4.541 4.640 0.007 0.000 0.212 210 D C 2.094 178.396 176.300 0.004 0.000 0.965 210 D CA 1.206 55.214 54.000 0.014 0.000 0.879 210 D CB 0.259 41.074 40.800 0.024 0.000 0.921 210 D HN 0.337 nan 8.370 nan 0.000 0.510 211 A N 0.668 123.507 122.820 0.032 0.000 2.168 211 A HA 0.090 4.414 4.320 0.007 0.000 0.215 211 A C 1.327 178.840 177.584 -0.119 0.000 1.152 211 A CA 0.333 52.389 52.037 0.031 0.000 0.716 211 A CB -0.303 18.822 19.000 0.209 0.000 0.794 211 A HN 0.368 nan 8.150 nan 0.000 0.465 212 I N -3.987 116.456 120.570 -0.211 0.000 3.239 212 I HA 0.763 4.938 4.170 0.007 0.000 0.314 212 I C -0.827 175.177 176.117 -0.188 0.000 1.126 212 I CA -1.422 59.694 61.300 -0.307 0.000 0.973 212 I CB 2.440 40.094 38.000 -0.578 0.000 1.252 212 I HN 0.138 nan 8.210 nan 0.000 0.463 213 K N 1.395 121.684 120.400 -0.185 0.000 2.617 213 K HA 0.701 5.026 4.320 0.007 0.000 0.293 213 K C -1.642 174.881 176.600 -0.130 0.000 1.034 213 K CA -0.898 55.315 56.287 -0.123 0.000 0.884 213 K CB 2.033 34.478 32.500 -0.092 0.000 1.541 213 K HN 0.753 nan 8.250 nan 0.000 0.409 214 I N -2.220 118.300 120.570 -0.083 0.000 2.740 214 I HA 0.629 4.803 4.170 0.007 0.000 0.303 214 I C -0.909 175.176 176.117 -0.054 0.000 1.044 214 I CA -0.824 60.434 61.300 -0.069 0.000 1.064 214 I CB 2.246 40.233 38.000 -0.021 0.000 1.249 214 I HN 0.718 nan 8.210 nan 0.000 0.433 215 R N 3.852 124.315 120.500 -0.062 0.000 2.476 215 R HA 0.891 5.236 4.340 0.007 0.000 0.305 215 R C -1.489 174.842 176.300 0.051 0.000 0.965 215 R CA -0.541 55.525 56.100 -0.058 0.000 0.867 215 R CB 1.607 31.768 30.300 -0.232 0.000 1.176 215 R HN 1.064 nan 8.270 nan 0.000 0.447 216 A N 1.801 124.695 122.820 0.123 0.000 2.330 216 A HA 0.673 4.997 4.320 0.007 0.000 0.329 216 A C 0.727 178.438 177.584 0.211 0.000 1.135 216 A CA -0.174 51.966 52.037 0.172 0.000 0.817 216 A CB 1.372 20.466 19.000 0.157 0.000 1.269 216 A HN 1.103 nan 8.150 nan 0.000 0.469 217 G N -0.215 108.707 108.800 0.204 0.000 2.155 217 G HA2 -0.195 3.770 3.960 0.007 0.000 0.257 217 G HA3 -0.195 3.770 3.960 0.007 0.000 0.257 217 G C 0.159 175.253 174.900 0.323 0.000 0.983 217 G CA 0.834 46.052 45.100 0.197 0.000 0.676 217 G HN 1.163 nan 8.290 nan 0.000 0.528 218 E N -1.266 119.163 120.200 0.381 0.000 2.374 218 E HA 0.544 4.898 4.350 0.007 0.000 0.260 218 E C 0.649 177.659 176.600 0.684 0.000 1.101 218 E CA -0.104 56.556 56.400 0.433 0.000 0.907 218 E CB 0.432 30.218 29.700 0.145 0.000 1.014 218 E HN 0.306 nan 8.360 nan 0.000 0.427 219 W N 1.792 123.341 121.300 0.414 0.000 4.757 219 W HA 0.282 4.945 4.660 0.004 0.000 0.172 219 W C -0.685 176.085 176.519 0.419 0.000 3.206 219 W CA 0.235 57.858 57.345 0.463 0.000 1.735 219 W CB 0.046 29.783 29.460 0.461 0.000 1.720 219 W HN 0.504 nan 8.180 nan 0.000 0.705 220 D N 1.103 121.599 120.400 0.159 0.000 2.412 220 D HA 0.154 4.798 4.640 0.007 0.000 0.224 220 D C 1.156 177.393 176.300 -0.105 0.000 1.093 220 D CA 0.515 54.442 54.000 -0.123 0.000 0.850 220 D CB 1.380 42.118 40.800 -0.103 0.000 1.046 220 D HN 0.162 nan 8.370 nan 0.000 0.507 221 T N 1.277 115.635 114.554 -0.326 0.000 3.155 221 T HA -0.044 4.310 4.350 0.007 0.000 0.264 221 T C 1.554 176.080 174.700 -0.290 0.000 1.160 221 T CA 0.507 62.287 62.100 -0.533 0.000 1.075 221 T CB -0.195 67.908 68.868 -1.275 0.000 0.921 221 T HN 0.444 nan 8.240 nan 0.000 0.533 222 L N 0.185 121.301 121.223 -0.180 0.000 2.640 222 L HA 0.375 4.720 4.340 0.007 0.000 0.230 222 L C 0.955 177.781 176.870 -0.074 0.000 1.123 222 L CA -0.181 54.587 54.840 -0.119 0.000 0.900 222 L CB 0.273 42.258 42.059 -0.124 0.000 1.146 222 L HN 0.300 nan 8.230 nan 0.000 0.484 223 T N -1.086 113.444 114.554 -0.040 0.000 2.853 223 T HA 0.281 4.635 4.350 0.007 0.000 0.311 223 T C -0.526 174.196 174.700 0.037 0.000 1.307 223 T CA -0.365 61.724 62.100 -0.019 0.000 1.019 223 T CB 1.982 70.814 68.868 -0.061 0.000 1.264 223 T HN 0.147 nan 8.240 nan 0.000 0.497 224 E N 1.137 121.353 120.200 0.027 0.000 2.651 224 E HA 0.230 4.585 4.350 0.007 0.000 0.208 224 E C 0.974 177.594 176.600 0.033 0.000 0.997 224 E CA -0.183 56.234 56.400 0.028 0.000 1.020 224 E CB 0.499 30.186 29.700 -0.021 0.000 1.052 224 E HN 0.479 nan 8.360 nan 0.000 0.465 225 K N 0.783 121.211 120.400 0.046 0.000 2.504 225 K HA -0.014 4.310 4.320 0.007 0.000 0.195 225 K C 0.005 176.732 176.600 0.212 0.000 1.036 225 K CA 0.464 56.803 56.287 0.087 0.000 0.984 225 K CB 0.134 32.632 32.500 -0.004 0.000 0.788 225 K HN 0.105 nan 8.250 nan 0.000 0.488 226 E N 1.057 121.344 120.200 0.145 0.000 2.414 226 E HA -0.022 4.333 4.350 0.007 0.000 0.263 226 E C 0.781 177.395 176.600 0.023 0.000 1.000 226 E CA 0.000 56.449 56.400 0.082 0.000 0.914 226 E CB 0.662 30.332 29.700 -0.050 0.000 0.948 226 E HN 0.023 nan 8.360 nan 0.000 0.444 227 R N 2.545 123.039 120.500 -0.010 0.000 2.097 227 R HA -0.127 4.218 4.340 0.007 0.000 0.236 227 R C 0.222 176.404 176.300 -0.197 0.000 1.135 227 R CA 1.151 57.000 56.100 -0.419 0.000 0.934 227 R CB -0.168 30.045 30.300 -0.145 0.000 0.846 227 R HN 0.513 nan 8.270 nan 0.000 0.431 228 L N 3.571 124.838 121.223 0.073 0.000 2.278 228 L HA 0.271 4.615 4.340 0.007 0.000 0.287 228 L C -1.890 175.032 176.870 0.087 0.000 1.072 228 L CA -1.922 52.946 54.840 0.047 0.000 0.819 228 L CB 1.251 43.335 42.059 0.041 0.000 1.176 228 L HN 0.155 nan 8.230 nan 0.000 0.435 229 P HA 0.091 nan 4.420 nan 0.000 0.276 229 P C -1.015 176.300 177.300 0.025 0.000 1.252 229 P CA -0.375 62.686 63.100 -0.066 0.000 0.802 229 P CB 0.566 32.153 31.700 -0.189 0.000 1.035 230 Y N -1.209 119.144 120.300 0.089 0.000 2.299 230 Y HA 0.444 4.996 4.550 0.003 0.000 0.335 230 Y C 0.224 176.161 175.900 0.061 0.000 1.287 230 Y CA -0.842 57.312 58.100 0.090 0.000 1.424 230 Y CB 0.328 38.843 38.460 0.092 0.000 1.326 230 Y HN 0.317 nan 8.280 nan 0.000 0.567 231 Q N 1.447 121.487 119.800 0.401 0.000 2.356 231 Q HA 0.376 4.720 4.340 0.007 0.000 0.270 231 Q C -1.456 174.693 176.000 0.248 0.000 1.058 231 Q CA -0.927 55.040 55.803 0.273 0.000 0.802 231 Q CB 2.880 31.709 28.738 0.152 0.000 1.303 231 Q HN 0.710 nan 8.270 nan 0.000 0.444 232 E N 1.799 122.123 120.200 0.207 0.000 2.227 232 E HA 0.592 4.947 4.350 0.007 0.000 0.268 232 E C -0.750 175.896 176.600 0.077 0.000 0.907 232 E CA -0.993 55.474 56.400 0.111 0.000 0.786 232 E CB 1.859 31.619 29.700 0.100 0.000 1.191 232 E HN 0.177 nan 8.360 nan 0.000 0.411 233 R N 1.398 121.924 120.500 0.042 0.000 2.698 233 R HA 0.380 4.724 4.340 0.007 0.000 0.275 233 R C -0.703 175.601 176.300 0.007 0.000 1.001 233 R CA -0.805 55.315 56.100 0.033 0.000 0.896 233 R CB 1.896 32.219 30.300 0.039 0.000 1.218 233 R HN 0.431 nan 8.270 nan 0.000 0.462 234 K N 1.456 121.860 120.400 0.007 0.000 2.126 234 K HA 0.445 4.769 4.320 0.007 0.000 0.257 234 K C 0.165 176.758 176.600 -0.011 0.000 1.007 234 K CA -0.410 55.873 56.287 -0.007 0.000 0.928 234 K CB 0.826 33.327 32.500 0.001 0.000 1.013 234 K HN 0.384 nan 8.250 nan 0.000 0.473 235 I N 2.719 123.274 120.570 -0.024 0.000 2.307 235 I HA 0.122 4.297 4.170 0.007 0.000 0.289 235 I C 1.224 177.332 176.117 -0.015 0.000 1.021 235 I CA -0.317 60.968 61.300 -0.024 0.000 1.224 235 I CB 1.198 39.173 38.000 -0.041 0.000 1.376 235 I HN 0.538 nan 8.210 nan 0.000 0.470 236 R N 4.654 125.146 120.500 -0.014 0.000 2.073 236 R HA 0.085 4.429 4.340 0.007 0.000 0.229 236 R C 0.065 176.354 176.300 -0.018 0.000 1.120 236 R CA 1.712 57.804 56.100 -0.014 0.000 0.967 236 R CB 0.220 30.507 30.300 -0.022 0.000 0.862 236 R HN 0.648 nan 8.270 nan 0.000 0.436 237 Q N -1.130 118.657 119.800 -0.022 0.000 2.462 237 Q HA 0.446 4.790 4.340 0.007 0.000 0.285 237 Q C -1.719 174.274 176.000 -0.012 0.000 1.035 237 Q CA -1.048 54.744 55.803 -0.019 0.000 0.799 237 Q CB 2.973 31.689 28.738 -0.036 0.000 1.452 237 Q HN 0.047 nan 8.270 nan 0.000 0.404 238 V N -1.225 118.690 119.914 0.001 0.000 2.588 238 V HA 0.645 4.770 4.120 0.007 0.000 0.304 238 V C -0.786 175.323 176.094 0.025 0.000 1.042 238 V CA -0.850 61.456 62.300 0.010 0.000 0.877 238 V CB 1.655 33.489 31.823 0.018 0.000 0.996 238 V HN 0.599 nan 8.190 nan 0.000 0.425 239 I N 5.705 126.302 120.570 0.044 0.000 2.359 239 I HA 0.504 4.679 4.170 0.007 0.000 0.284 239 I C -0.195 176.041 176.117 0.198 0.000 1.018 239 I CA -0.578 60.778 61.300 0.094 0.000 1.173 239 I CB 1.215 39.234 38.000 0.033 0.000 1.326 239 I HN 0.610 nan 8.210 nan 0.000 0.462 240 I N 5.146 125.812 120.570 0.160 0.000 2.353 240 I HA 0.202 4.376 4.170 0.007 0.000 0.293 240 I C 0.816 177.030 176.117 0.163 0.000 0.992 240 I CA -0.743 60.619 61.300 0.102 0.000 1.268 240 I CB 0.993 39.020 38.000 0.045 0.000 1.387 240 I HN 0.452 nan 8.210 nan 0.000 0.478 241 H N 4.998 123.967 119.070 -0.167 0.000 3.094 241 H HA -0.012 4.548 4.556 0.007 0.000 0.320 241 H C 0.897 176.185 175.328 -0.065 0.000 1.000 241 H CA 0.615 56.429 56.048 -0.390 0.000 1.413 241 H CB 1.118 30.314 29.762 -0.943 0.000 1.405 241 H HN 0.678 nan 8.280 nan 0.000 0.586 242 S N 3.588 119.293 115.700 0.009 0.000 2.400 242 S HA -0.135 4.340 4.470 0.007 0.000 0.232 242 S C 1.253 175.994 174.600 0.234 0.000 1.025 242 S CA 1.089 59.372 58.200 0.139 0.000 0.993 242 S CB 0.136 63.381 63.200 0.075 0.000 0.808 242 S HN 0.663 nan 8.310 nan 0.000 0.478 243 N N 0.768 119.729 118.700 0.434 0.000 2.295 243 N HA 0.184 4.929 4.740 0.007 0.000 0.221 243 N C -0.420 175.144 175.510 0.089 0.000 1.129 243 N CA -0.118 53.053 53.050 0.201 0.000 0.836 243 N CB -0.085 38.502 38.487 0.167 0.000 1.040 243 N HN 0.302 nan 8.380 nan 0.000 0.494 244 F N 2.132 122.069 119.950 -0.022 0.000 2.484 244 F HA 0.242 4.774 4.527 0.008 0.000 0.360 244 F C 0.188 175.968 175.800 -0.033 0.000 1.101 244 F CA -0.801 57.142 58.000 -0.096 0.000 1.251 244 F CB 0.420 39.367 39.000 -0.089 0.000 1.132 244 F HN -0.082 nan 8.300 nan 0.000 0.570 245 N N 7.524 125.731 118.700 -0.821 0.000 2.504 245 N HA 0.413 5.157 4.740 0.007 0.000 0.280 245 N C -2.258 172.707 175.510 -0.908 0.000 1.052 245 N CA -2.216 50.402 53.050 -0.720 0.000 0.887 245 N CB 1.992 40.312 38.487 -0.279 0.000 1.323 245 N HN 0.266 nan 8.380 nan 0.000 0.509 246 P HA -0.141 nan 4.420 nan 0.000 0.225 246 P C 0.702 177.942 177.300 -0.100 0.000 1.148 246 P CA 0.862 63.720 63.100 -0.403 0.000 0.779 246 P CB 0.584 32.175 31.700 -0.182 0.000 0.780 247 K N 1.200 121.534 120.400 -0.110 0.000 2.005 247 K HA -0.044 4.280 4.320 0.007 0.000 0.206 247 K C 1.965 178.602 176.600 0.061 0.000 1.044 247 K CA 2.263 58.543 56.287 -0.011 0.000 0.942 247 K CB -1.402 31.082 32.500 -0.027 0.000 0.727 247 K HN 0.117 nan 8.250 nan 0.000 0.439 248 T N -2.029 112.561 114.554 0.061 0.000 3.081 248 T HA 0.111 4.466 4.350 0.007 0.000 0.250 248 T C 0.646 175.546 174.700 0.333 0.000 1.100 248 T CA 0.370 62.573 62.100 0.172 0.000 1.038 248 T CB -0.224 68.723 68.868 0.132 0.000 0.962 248 T HN 0.026 nan 8.240 nan 0.000 0.516 249 V N 0.083 120.141 119.914 0.240 0.000 3.774 249 V HA -0.211 3.913 4.120 0.007 0.000 0.216 249 V C 0.852 177.127 176.094 0.302 0.000 0.441 249 V CA 0.599 63.107 62.300 0.347 0.000 0.985 249 V CB -3.228 28.911 31.823 0.527 0.000 1.085 249 V HN 0.821 nan 8.190 nan 0.000 1.240 250 V N -1.902 118.074 119.914 0.104 0.000 2.775 250 V HA 0.582 4.706 4.120 0.007 0.000 0.299 250 V C 1.228 177.278 176.094 -0.073 0.000 1.062 250 V CA -0.116 62.094 62.300 -0.151 0.000 1.063 250 V CB 1.191 32.928 31.823 -0.143 0.000 0.994 250 V HN 0.652 nan 8.190 nan 0.000 0.483 251 N N 0.941 119.538 118.700 -0.172 0.000 2.738 251 N HA -0.192 4.552 4.740 0.007 0.000 0.249 251 N C -0.118 175.203 175.510 -0.316 0.000 1.047 251 N CA 1.260 54.105 53.050 -0.342 0.000 0.707 251 N CB -1.096 37.048 38.487 -0.571 0.000 0.937 251 N HN 1.087 nan 8.380 nan 0.000 0.545 252 D N 0.986 121.261 120.400 -0.208 0.000 2.608 252 D HA 0.336 4.980 4.640 0.007 0.000 0.224 252 D C -0.646 175.369 176.300 -0.475 0.000 1.123 252 D CA -0.077 53.759 54.000 -0.274 0.000 1.030 252 D CB 0.187 40.968 40.800 -0.032 0.000 1.093 252 D HN 0.131 nan 8.370 nan 0.000 0.497 253 V N 1.050 120.561 119.914 -0.670 0.000 2.888 253 V HA 0.879 5.003 4.120 0.007 0.000 0.309 253 V C -1.580 174.250 176.094 -0.440 0.000 1.114 253 V CA -0.344 61.604 62.300 -0.586 0.000 0.940 253 V CB 1.682 32.971 31.823 -0.888 0.000 1.021 253 V HN 0.431 nan 8.190 nan 0.000 0.426 254 A N 5.784 128.481 122.820 -0.205 0.000 2.606 254 A HA 0.892 5.216 4.320 0.007 0.000 0.293 254 A C -1.965 175.658 177.584 0.065 0.000 1.082 254 A CA -0.655 51.363 52.037 -0.030 0.000 0.685 254 A CB 1.812 20.738 19.000 -0.124 0.000 1.284 254 A HN 0.940 nan 8.150 nan 0.000 0.408 255 L N 1.203 122.500 121.223 0.123 0.000 2.329 255 L HA 0.576 4.920 4.340 0.007 0.000 0.279 255 L C -0.985 175.896 176.870 0.018 0.000 1.014 255 L CA -0.561 54.316 54.840 0.062 0.000 0.814 255 L CB 1.703 43.783 42.059 0.035 0.000 1.257 255 L HN 0.593 nan 8.230 nan 0.000 0.424 256 L N 4.792 126.018 121.223 0.004 0.000 2.298 256 L HA 0.496 4.840 4.340 0.007 0.000 0.284 256 L C -0.655 176.210 176.870 -0.009 0.000 1.013 256 L CA -0.483 54.352 54.840 -0.009 0.000 0.824 256 L CB 1.429 43.478 42.059 -0.017 0.000 1.221 256 L HN 0.428 nan 8.230 nan 0.000 0.418 257 L N 5.088 126.300 121.223 -0.018 0.000 2.257 257 L HA 0.465 4.810 4.340 0.007 0.000 0.290 257 L C -0.035 176.823 176.870 -0.019 0.000 1.044 257 L CA -0.508 54.318 54.840 -0.024 0.000 0.810 257 L CB 1.030 43.065 42.059 -0.040 0.000 1.193 257 L HN 0.458 nan 8.230 nan 0.000 0.425 258 L N 2.577 123.793 121.223 -0.011 0.000 2.417 258 L HA 0.123 4.468 4.340 0.007 0.000 0.268 258 L C 1.464 178.331 176.870 -0.005 0.000 1.158 258 L CA -0.633 54.205 54.840 -0.003 0.000 0.819 258 L CB 0.690 42.756 42.059 0.011 0.000 1.112 258 L HN 0.683 nan 8.230 nan 0.000 0.458 259 D N 1.880 122.281 120.400 0.002 0.000 2.182 259 D HA -0.166 4.478 4.640 0.007 0.000 0.201 259 D C 0.558 176.864 176.300 0.011 0.000 0.986 259 D CA 1.086 55.090 54.000 0.006 0.000 0.847 259 D CB 0.216 41.024 40.800 0.013 0.000 0.942 259 D HN 0.693 nan 8.370 nan 0.000 0.467 260 R N -0.607 119.903 120.500 0.016 0.000 2.643 260 R HA 0.459 4.803 4.340 0.007 0.000 0.269 260 R C -3.201 173.112 176.300 0.023 0.000 1.037 260 R CA -1.543 54.568 56.100 0.018 0.000 0.894 260 R CB 1.506 31.823 30.300 0.029 0.000 1.238 260 R HN -0.230 nan 8.270 nan 0.000 0.459 261 P HA 0.021 nan 4.420 nan 0.000 0.270 261 P C -0.287 177.063 177.300 0.084 0.000 1.223 261 P CA -0.245 62.871 63.100 0.027 0.000 0.785 261 P CB 0.747 32.439 31.700 -0.012 0.000 0.923 262 L N 0.851 122.165 121.223 0.152 0.000 2.453 262 L HA 0.195 4.540 4.340 0.007 0.000 0.261 262 L C 0.586 177.591 176.870 0.225 0.000 1.179 262 L CA -0.832 54.126 54.840 0.197 0.000 0.813 262 L CB 0.481 42.694 42.059 0.256 0.000 1.110 262 L HN 0.116 nan 8.230 nan 0.000 0.466 263 V N 1.670 121.656 119.914 0.120 0.000 2.546 263 V HA 0.054 4.179 4.120 0.007 0.000 0.284 263 V C 0.317 176.376 176.094 -0.058 0.000 1.050 263 V CA -0.362 61.975 62.300 0.062 0.000 0.981 263 V CB 1.259 33.107 31.823 0.042 0.000 0.990 263 V HN 0.757 nan 8.190 nan 0.000 0.474 264 Q N 2.943 122.668 119.800 -0.125 0.000 2.300 264 Q HA 0.456 4.800 4.340 0.007 0.000 0.280 264 Q C -0.297 175.560 176.000 -0.238 0.000 1.033 264 Q CA 0.341 55.921 55.803 -0.371 0.000 0.903 264 Q CB 0.581 29.179 28.738 -0.234 0.000 1.195 264 Q HN 0.974 nan 8.270 nan 0.000 0.386 265 A N 3.790 126.440 122.820 -0.285 0.000 2.608 265 A HA 0.264 4.589 4.320 0.007 0.000 0.292 265 A C -0.675 176.794 177.584 -0.191 0.000 1.066 265 A CA -0.715 51.215 52.037 -0.178 0.000 0.676 265 A CB 1.198 20.123 19.000 -0.125 0.000 1.277 265 A HN 0.821 nan 8.150 nan 0.000 0.413 266 D N 0.807 121.108 120.400 -0.165 0.000 2.264 266 D HA -0.104 4.540 4.640 0.007 0.000 0.208 266 D C 1.163 177.320 176.300 -0.239 0.000 0.966 266 D CA 1.648 55.537 54.000 -0.186 0.000 0.864 266 D CB 0.079 40.767 40.800 -0.186 0.000 0.933 266 D HN 0.630 nan 8.370 nan 0.000 0.499 267 N N 0.636 119.192 118.700 -0.240 0.000 2.314 267 N HA -0.044 4.700 4.740 0.007 0.000 0.200 267 N C -0.276 175.146 175.510 -0.147 0.000 1.135 267 N CA 0.082 52.972 53.050 -0.267 0.000 0.835 267 N CB 0.571 38.904 38.487 -0.257 0.000 0.989 267 N HN 0.056 nan 8.380 nan 0.000 0.478 268 I N 0.494 120.985 120.570 -0.132 0.000 2.478 268 I HA 0.618 4.792 4.170 0.007 0.000 0.287 268 I C 0.073 176.164 176.117 -0.044 0.000 1.042 268 I CA -0.581 60.678 61.300 -0.067 0.000 1.067 268 I CB 1.249 39.186 38.000 -0.105 0.000 1.233 268 I HN 0.100 nan 8.210 nan 0.000 0.431 269 G N 3.460 112.333 108.800 0.122 0.000 2.667 269 G HA2 0.553 4.518 3.960 0.007 0.000 0.294 269 G HA3 0.553 4.518 3.960 0.007 0.000 0.294 269 G C -0.682 174.455 174.900 0.396 0.000 1.467 269 G CA -0.477 44.779 45.100 0.260 0.000 0.852 269 G HN 0.595 nan 8.290 nan 0.000 0.521 270 T N -1.519 113.262 114.554 0.377 0.000 2.847 270 T HA 0.671 5.025 4.350 0.007 0.000 0.279 270 T C -0.005 174.811 174.700 0.194 0.000 0.984 270 T CA -0.455 61.820 62.100 0.291 0.000 0.988 270 T CB 1.687 70.674 68.868 0.200 0.000 1.040 270 T HN 0.821 nan 8.240 nan 0.000 0.528 271 I N 0.217 120.765 120.570 -0.037 0.000 2.525 271 I HA 0.486 4.660 4.170 0.007 0.000 0.301 271 I C -0.332 175.678 176.117 -0.179 0.000 0.992 271 I CA -0.951 60.065 61.300 -0.472 0.000 1.162 271 I CB 0.985 38.482 38.000 -0.839 0.000 1.332 271 I HN 0.951 nan 8.210 nan 0.000 0.458 272 c N 6.620 125.124 118.600 -0.160 0.000 2.539 272 c HA 0.457 5.032 4.570 0.007 0.000 0.392 272 c C 0.292 174.377 174.090 -0.010 0.000 1.269 272 c CA -0.819 55.514 56.329 0.007 0.000 2.250 272 c CB -0.310 42.222 42.510 0.038 0.000 2.584 272 c HN 0.569 nan 8.230 nan 0.000 0.589 273 L N 4.514 125.758 121.223 0.035 0.000 2.334 273 L HA 0.482 4.826 4.340 0.007 0.000 0.275 273 L C -1.763 175.154 176.870 0.078 0.000 1.036 273 L CA -1.395 53.429 54.840 -0.028 0.000 0.807 273 L CB 1.402 43.294 42.059 -0.278 0.000 1.231 273 L HN 0.473 nan 8.230 nan 0.000 0.438 274 P HA 0.111 nan 4.420 nan 0.000 0.276 274 P C -1.185 176.158 177.300 0.072 0.000 1.261 274 P CA -0.641 62.547 63.100 0.145 0.000 0.800 274 P CB 0.779 32.667 31.700 0.314 0.000 1.066 275 Q N 0.256 120.068 119.800 0.019 0.000 2.368 275 Q HA 0.112 4.457 4.340 0.007 0.000 0.237 275 Q C 0.259 176.264 176.000 0.008 0.000 0.987 275 Q CA -0.134 55.676 55.803 0.011 0.000 0.896 275 Q CB 0.197 28.922 28.738 -0.021 0.000 1.241 275 Q HN 0.409 nan 8.270 nan 0.000 0.485 276 Q N 0.198 120.002 119.800 0.007 0.000 2.315 276 Q HA -0.045 4.299 4.340 0.007 0.000 0.289 276 Q C -0.205 175.777 176.000 -0.031 0.000 1.044 276 Q CA 1.213 57.008 55.803 -0.013 0.000 0.920 276 Q CB 0.217 28.942 28.738 -0.021 0.000 1.214 276 Q HN 0.710 nan 8.270 nan 0.000 0.392 277 S N 0.623 116.300 115.700 -0.039 0.000 2.981 277 S HA -0.295 4.179 4.470 0.007 0.000 0.274 277 S C 0.111 174.695 174.600 -0.025 0.000 1.297 277 S CA 1.252 59.436 58.200 -0.027 0.000 1.266 277 S CB -1.541 61.639 63.200 -0.034 0.000 1.542 277 S HN 0.889 nan 8.310 nan 0.000 0.674 278 Q N 0.565 120.341 119.800 -0.040 0.000 2.386 278 Q HA 0.386 4.730 4.340 0.007 0.000 0.282 278 Q C -0.319 175.625 176.000 -0.094 0.000 1.050 278 Q CA 0.560 56.291 55.803 -0.119 0.000 0.918 278 Q CB 0.342 28.950 28.738 -0.216 0.000 1.266 278 Q HN 0.595 nan 8.270 nan 0.000 0.423 279 I N 3.919 124.400 120.570 -0.149 0.000 2.406 279 I HA 0.274 4.448 4.170 0.007 0.000 0.290 279 I C -0.865 175.171 176.117 -0.135 0.000 0.999 279 I CA -0.679 60.594 61.300 -0.044 0.000 1.124 279 I CB 0.996 38.987 38.000 -0.015 0.000 1.289 279 I HN 0.521 nan 8.210 nan 0.000 0.441 280 F N 3.777 123.724 119.950 -0.005 0.000 2.379 280 F HA 0.350 4.882 4.527 0.008 0.000 0.332 280 F C 0.266 176.060 175.800 -0.011 0.000 1.096 280 F CA -0.274 57.720 58.000 -0.010 0.000 1.105 280 F CB 0.918 39.910 39.000 -0.014 0.000 1.189 280 F HN 0.366 nan 8.300 nan 0.000 0.515 281 D N 1.540 122.032 120.400 0.154 0.000 2.336 281 D HA 0.362 5.007 4.640 0.007 0.000 0.248 281 D C -1.263 175.084 176.300 0.079 0.000 1.326 281 D CA -0.035 54.016 54.000 0.085 0.000 0.973 281 D CB 1.136 41.956 40.800 0.034 0.000 1.255 281 D HN 0.407 nan 8.370 nan 0.000 0.558 282 S N 1.410 117.153 115.700 0.071 0.000 2.547 282 S HA 0.522 4.997 4.470 0.007 0.000 0.270 282 S C 0.338 174.941 174.600 0.004 0.000 1.150 282 S CA -0.198 58.030 58.200 0.048 0.000 0.850 282 S CB 1.252 64.500 63.200 0.081 0.000 1.118 282 S HN 0.373 nan 8.310 nan 0.000 0.461 283 T N -0.309 114.240 114.554 -0.008 0.000 3.054 283 T HA 0.423 4.778 4.350 0.007 0.000 0.255 283 T C 0.252 174.902 174.700 -0.082 0.000 1.035 283 T CA -0.058 62.018 62.100 -0.039 0.000 0.941 283 T CB -0.162 68.694 68.868 -0.021 0.000 1.026 283 T HN 0.588 nan 8.240 nan 0.000 0.533 284 E N 0.635 120.796 120.200 -0.064 0.000 2.989 284 E HA 0.306 4.661 4.350 0.007 0.000 0.207 284 E C -0.403 176.110 176.600 -0.145 0.000 0.989 284 E CA -0.548 55.791 56.400 -0.100 0.000 1.186 284 E CB 0.170 29.921 29.700 0.084 0.000 1.141 284 E HN 0.488 nan 8.360 nan 0.000 0.454 285 c N 0.222 118.670 118.600 -0.253 0.000 2.396 285 c HA 0.510 5.085 4.570 0.007 0.000 0.359 285 c C 0.109 173.816 174.090 -0.637 0.000 1.307 285 c CA -0.394 55.777 56.329 -0.264 0.000 2.392 285 c CB -0.134 42.208 42.510 -0.280 0.000 2.245 285 c HN 0.283 nan 8.230 nan 0.000 0.615 286 F N -0.284 119.279 119.950 -0.645 0.000 2.601 286 F HA 0.609 5.141 4.527 0.008 0.000 0.309 286 F C 0.225 175.456 175.800 -0.949 0.000 1.089 286 F CA -0.382 57.140 58.000 -0.796 0.000 0.940 286 F CB 1.272 39.663 39.000 -1.014 0.000 1.273 286 F HN 0.705 nan 8.300 nan 0.000 0.450 287 A N 1.437 124.071 122.820 -0.311 0.000 2.374 287 A HA 0.863 5.187 4.320 0.007 0.000 0.317 287 A C -0.936 176.607 177.584 -0.069 0.000 1.094 287 A CA -0.632 51.297 52.037 -0.181 0.000 0.765 287 A CB 1.872 20.853 19.000 -0.033 0.000 1.268 287 A HN 0.637 nan 8.150 nan 0.000 0.438 288 S N -0.313 115.387 115.700 -0.001 0.000 2.537 288 S HA 0.846 5.320 4.470 0.007 0.000 0.270 288 S C -0.421 174.146 174.600 -0.055 0.000 1.142 288 S CA 0.264 58.464 58.200 0.001 0.000 0.870 288 S CB 1.629 64.857 63.200 0.046 0.000 1.112 288 S HN 2.338 nan 8.310 nan 0.000 0.466 289 G N 1.818 110.516 108.800 -0.169 0.000 2.451 289 G HA2 0.398 4.363 3.960 0.007 0.000 0.292 289 G HA3 0.398 4.363 3.960 0.007 0.000 0.292 289 G C -0.609 174.157 174.900 -0.224 0.000 1.427 289 G CA -0.509 44.480 45.100 -0.184 0.000 0.792 289 G HN 0.635 nan 8.290 nan 0.000 0.498 290 W N -0.163 121.235 121.300 0.162 0.000 2.842 290 W HA 0.430 5.098 4.660 0.013 0.000 0.267 290 W C 1.134 177.728 176.519 0.125 0.000 1.219 290 W CA 0.918 58.343 57.345 0.132 0.000 1.458 290 W CB 0.721 30.308 29.460 0.212 0.000 1.006 290 W HN 1.616 nan 8.180 nan 0.000 0.603 291 G N 1.688 110.715 108.800 0.378 0.000 3.338 291 G HA2 -0.231 3.734 3.960 0.007 0.000 0.686 291 G HA3 -0.231 3.734 3.960 0.007 0.000 0.686 291 G C 0.412 175.467 174.900 0.259 0.000 1.053 291 G CA -0.266 44.984 45.100 0.250 0.000 0.852 291 G HN 0.065 nan 8.290 nan 0.000 0.545 292 K N 0.961 121.473 120.400 0.188 0.000 2.074 292 K HA -0.156 4.168 4.320 0.007 0.000 0.209 292 K C 2.541 179.216 176.600 0.125 0.000 1.048 292 K CA 1.810 58.180 56.287 0.140 0.000 0.926 292 K CB 0.003 32.562 32.500 0.099 0.000 0.713 292 K HN 0.527 nan 8.250 nan 0.000 0.444 293 K N 0.995 121.462 120.400 0.112 0.000 2.103 293 K HA -0.160 4.164 4.320 0.007 0.000 0.204 293 K C 1.650 178.300 176.600 0.083 0.000 1.052 293 K CA 1.470 57.808 56.287 0.084 0.000 0.945 293 K CB 0.222 32.767 32.500 0.074 0.000 0.722 293 K HN -0.005 nan 8.250 nan 0.000 0.443 294 E N 0.058 120.327 120.200 0.115 0.000 2.112 294 E HA -0.054 4.300 4.350 0.007 0.000 0.190 294 E C 0.032 176.688 176.600 0.094 0.000 0.979 294 E CA 0.224 56.681 56.400 0.094 0.000 0.814 294 E CB -0.195 29.570 29.700 0.109 0.000 0.762 294 E HN 0.162 nan 8.360 nan 0.000 0.460 295 F N 1.474 121.429 119.950 0.008 0.000 2.549 295 F HA 0.140 4.669 4.527 0.003 0.000 0.400 295 F C 1.543 177.269 175.800 -0.124 0.000 1.011 295 F CA 1.211 59.163 58.000 -0.081 0.000 1.148 295 F CB -0.143 38.792 39.000 -0.109 0.000 0.993 295 F HN 0.269 nan 8.300 nan 0.000 0.540 296 G N 3.590 112.282 108.800 -0.179 0.000 2.166 296 G HA2 -0.307 3.658 3.960 0.007 0.000 0.260 296 G HA3 -0.307 3.658 3.960 0.007 0.000 0.260 296 G C 0.488 175.350 174.900 -0.064 0.000 0.986 296 G CA 0.437 45.492 45.100 -0.075 0.000 0.683 296 G HN 0.936 nan 8.290 nan 0.000 0.527 297 S N 0.580 116.228 115.700 -0.088 0.000 2.416 297 S HA 0.429 4.903 4.470 0.007 0.000 0.302 297 S C 1.268 175.763 174.600 -0.175 0.000 1.120 297 S CA -0.602 57.483 58.200 -0.192 0.000 1.067 297 S CB 0.096 63.187 63.200 -0.182 0.000 1.057 297 S HN 0.290 nan 8.310 nan 0.000 0.518 298 R N 3.813 124.224 120.500 -0.149 0.000 4.980 298 R HA 0.059 4.404 4.340 0.007 0.000 0.190 298 R C 0.040 176.484 176.300 0.241 0.000 2.095 298 R CA 0.328 56.441 56.100 0.021 0.000 1.717 298 R CB -1.103 29.230 30.300 0.056 0.000 1.337 298 R HN 0.752 nan 8.270 nan 0.000 0.820 299 H N -1.546 117.538 119.070 0.022 0.000 2.916 299 H HA 0.271 4.831 4.556 0.007 0.000 0.262 299 H C 0.444 175.796 175.328 0.040 0.000 1.178 299 H CA -0.313 55.754 56.048 0.031 0.000 1.090 299 H CB 1.260 31.040 29.762 0.031 0.000 1.657 299 H HN 0.035 nan 8.280 nan 0.000 0.601 300 R N -0.385 120.204 120.500 0.149 0.000 2.869 300 R HA 0.084 4.428 4.340 0.007 0.000 0.263 300 R C -0.154 176.222 176.300 0.127 0.000 1.066 300 R CA -0.669 55.505 56.100 0.123 0.000 0.960 300 R CB 1.162 31.514 30.300 0.087 0.000 1.221 300 R HN 0.031 nan 8.270 nan 0.000 0.474 301 Y N 0.325 120.642 120.300 0.029 0.000 2.263 301 Y HA 0.099 4.655 4.550 0.010 0.000 0.292 301 Y C 0.093 176.017 175.900 0.040 0.000 1.130 301 Y CA 1.536 59.655 58.100 0.033 0.000 1.179 301 Y CB 0.366 38.839 38.460 0.021 0.000 0.998 301 Y HN 0.525 nan 8.280 nan 0.000 0.532 302 S N -0.780 114.881 115.700 -0.065 0.000 2.567 302 S HA 0.240 4.714 4.470 0.007 0.000 0.270 302 S C -1.202 173.345 174.600 -0.088 0.000 1.152 302 S CA -0.897 57.214 58.200 -0.148 0.000 0.835 302 S CB 1.068 64.152 63.200 -0.192 0.000 1.115 302 S HN 0.369 nan 8.310 nan 0.000 0.459 303 N N 1.376 120.002 118.700 -0.123 0.000 2.750 303 N HA 0.316 5.060 4.740 0.007 0.000 0.253 303 N C -1.166 174.293 175.510 -0.085 0.000 1.408 303 N CA -0.402 52.601 53.050 -0.080 0.000 0.780 303 N CB 0.366 38.795 38.487 -0.096 0.000 1.191 303 N HN 0.657 nan 8.380 nan 0.000 0.511 304 I N 2.028 122.481 120.570 -0.195 0.000 2.474 304 I HA 0.103 4.278 4.170 0.007 0.000 0.287 304 I C 0.713 176.704 176.117 -0.210 0.000 1.048 304 I CA -0.725 60.331 61.300 -0.407 0.000 1.383 304 I CB 0.952 38.552 38.000 -0.667 0.000 1.412 304 I HN 0.333 nan 8.210 nan 0.000 0.531 305 L N 7.650 128.732 121.223 -0.235 0.000 2.615 305 L HA -0.049 4.296 4.340 0.007 0.000 0.284 305 L C -0.197 176.539 176.870 -0.222 0.000 1.237 305 L CA 1.036 55.594 54.840 -0.471 0.000 0.905 305 L CB -0.179 41.669 42.059 -0.352 0.000 1.149 305 L HN 0.498 nan 8.230 nan 0.000 0.499 306 K N 4.762 125.036 120.400 -0.209 0.000 2.185 306 K HA 0.662 4.987 4.320 0.007 0.000 0.240 306 K C -1.000 175.610 176.600 0.017 0.000 0.983 306 K CA -0.924 55.334 56.287 -0.048 0.000 0.873 306 K CB 1.500 33.988 32.500 -0.020 0.000 1.118 306 K HN 0.643 nan 8.250 nan 0.000 0.441 307 K N 0.541 121.003 120.400 0.104 0.000 2.512 307 K HA 0.629 4.953 4.320 0.007 0.000 0.263 307 K C -1.472 175.248 176.600 0.200 0.000 0.966 307 K CA -0.909 55.493 56.287 0.193 0.000 0.851 307 K CB 1.923 34.629 32.500 0.342 0.000 1.395 307 K HN 0.598 nan 8.250 nan 0.000 0.440 308 I N 1.202 121.903 120.570 0.219 0.000 2.644 308 I HA 0.155 4.329 4.170 0.007 0.000 0.291 308 I C -1.447 174.673 176.117 0.005 0.000 1.180 308 I CA -0.551 60.823 61.300 0.123 0.000 1.040 308 I CB 2.401 40.429 38.000 0.047 0.000 1.255 308 I HN 0.870 nan 8.210 nan 0.000 0.422 309 Q N 7.067 126.776 119.800 -0.152 0.000 2.267 309 Q HA 0.588 4.932 4.340 0.007 0.000 0.255 309 Q C -1.853 173.930 176.000 -0.361 0.000 0.923 309 Q CA -0.560 54.872 55.803 -0.618 0.000 0.925 309 Q CB 1.225 29.624 28.738 -0.564 0.000 1.195 309 Q HN 0.555 nan 8.270 nan 0.000 0.417 310 L N 2.437 123.417 121.223 -0.404 0.000 2.465 310 L HA 0.769 5.113 4.340 0.007 0.000 0.257 310 L C -2.890 173.853 176.870 -0.212 0.000 0.988 310 L CA -2.415 52.286 54.840 -0.233 0.000 0.827 310 L CB 1.326 43.285 42.059 -0.166 0.000 1.397 310 L HN 0.481 nan 8.230 nan 0.000 0.410 311 P HA 0.365 nan 4.420 nan 0.000 0.283 311 P C -0.684 176.574 177.300 -0.070 0.000 1.271 311 P CA -0.240 62.807 63.100 -0.088 0.000 0.841 311 P CB 1.398 33.066 31.700 -0.053 0.000 1.122 312 T N -1.730 112.800 114.554 -0.040 0.000 2.828 312 T HA 0.420 4.774 4.350 0.007 0.000 0.290 312 T C 0.075 174.782 174.700 0.011 0.000 1.019 312 T CA -0.464 61.627 62.100 -0.015 0.000 1.031 312 T CB 0.305 69.194 68.868 0.035 0.000 1.001 312 T HN 0.213 nan 8.240 nan 0.000 0.531 313 V N 1.929 121.862 119.914 0.032 0.000 2.569 313 V HA 0.285 4.409 4.120 0.007 0.000 0.301 313 V C 0.017 176.144 176.094 0.056 0.000 1.044 313 V CA -1.155 61.170 62.300 0.041 0.000 0.874 313 V CB 1.614 33.466 31.823 0.048 0.000 1.002 313 V HN 1.132 nan 8.190 nan 0.000 0.424 314 D N 4.066 124.495 120.400 0.048 0.000 2.525 314 D HA -0.056 4.588 4.640 0.007 0.000 0.235 314 D C 1.314 177.651 176.300 0.061 0.000 1.137 314 D CA 0.165 54.196 54.000 0.051 0.000 0.868 314 D CB 1.026 41.849 40.800 0.038 0.000 1.180 314 D HN 0.656 nan 8.370 nan 0.000 0.465 315 R N 3.237 123.777 120.500 0.066 0.000 2.113 315 R HA -0.203 4.141 4.340 0.007 0.000 0.244 315 R C 1.164 177.505 176.300 0.068 0.000 1.142 315 R CA 2.146 58.291 56.100 0.075 0.000 0.953 315 R CB -0.022 30.318 30.300 0.066 0.000 0.860 315 R HN 0.567 nan 8.270 nan 0.000 0.438 316 D N 0.061 120.492 120.400 0.051 0.000 2.144 316 D HA -0.155 4.489 4.640 0.007 0.000 0.200 316 D C 1.790 178.119 176.300 0.048 0.000 0.978 316 D CA 1.042 55.069 54.000 0.044 0.000 0.833 316 D CB -0.159 40.660 40.800 0.031 0.000 0.961 316 D HN 0.147 nan 8.370 nan 0.000 0.470 317 K N 1.386 121.813 120.400 0.045 0.000 2.026 317 K HA -0.103 4.221 4.320 0.007 0.000 0.208 317 K C 2.135 178.765 176.600 0.051 0.000 1.048 317 K CA 0.914 57.225 56.287 0.041 0.000 0.929 317 K CB -1.024 31.496 32.500 0.034 0.000 0.713 317 K HN 0.135 nan 8.250 nan 0.000 0.439 318 c N 1.000 119.638 118.600 0.064 0.000 2.413 318 c HA -0.122 4.452 4.570 0.007 0.000 0.276 318 c C 2.757 176.906 174.090 0.098 0.000 1.236 318 c CA 1.672 58.047 56.329 0.077 0.000 1.735 318 c CB -0.951 41.618 42.510 0.098 0.000 2.031 318 c HN 0.721 nan 8.230 nan 0.000 0.474 319 Q N 0.020 119.893 119.800 0.121 0.000 2.135 319 Q HA -0.150 4.194 4.340 0.007 0.000 0.204 319 Q C 2.284 178.368 176.000 0.141 0.000 0.981 319 Q CA 1.947 57.854 55.803 0.173 0.000 0.856 319 Q CB -0.269 28.540 28.738 0.119 0.000 0.902 319 Q HN 0.771 nan 8.270 nan 0.000 0.425 320 A N 0.912 123.783 122.820 0.085 0.000 1.902 320 A HA -0.207 4.117 4.320 0.007 0.000 0.217 320 A C 1.666 179.275 177.584 0.041 0.000 1.181 320 A CA 1.736 53.808 52.037 0.059 0.000 0.623 320 A CB -0.541 18.483 19.000 0.040 0.000 0.818 320 A HN 0.445 nan 8.150 nan 0.000 0.443 321 D N 0.086 120.505 120.400 0.033 0.000 2.144 321 D HA -0.099 4.545 4.640 0.007 0.000 0.199 321 D C 1.936 178.224 176.300 -0.019 0.000 0.984 321 D CA 0.996 55.000 54.000 0.006 0.000 0.834 321 D CB -0.312 40.491 40.800 0.005 0.000 0.955 321 D HN 0.455 nan 8.370 nan 0.000 0.465 322 L N 0.250 121.466 121.223 -0.012 0.000 2.093 322 L HA -0.060 4.285 4.340 0.007 0.000 0.208 322 L C 2.515 179.327 176.870 -0.097 0.000 1.085 322 L CA 0.839 55.613 54.840 -0.109 0.000 0.755 322 L CB -0.173 41.800 42.059 -0.144 0.000 0.904 322 L HN -0.095 nan 8.230 nan 0.000 0.435 323 R N -0.033 120.488 120.500 0.034 0.000 2.189 323 R HA -0.080 4.264 4.340 0.007 0.000 0.223 323 R C 1.692 177.994 176.300 0.002 0.000 1.092 323 R CA 0.803 56.936 56.100 0.055 0.000 0.989 323 R CB -0.224 30.135 30.300 0.098 0.000 0.876 323 R HN 0.437 nan 8.270 nan 0.000 0.457 324 N N 0.414 119.105 118.700 -0.014 0.000 2.494 324 N HA -0.069 4.675 4.740 0.007 0.000 0.182 324 N C 0.883 176.367 175.510 -0.044 0.000 1.076 324 N CA 0.938 53.975 53.050 -0.022 0.000 0.908 324 N CB 0.116 38.593 38.487 -0.017 0.000 0.967 324 N HN 0.311 nan 8.380 nan 0.000 0.449 325 T N -1.815 112.694 114.554 -0.074 0.000 2.814 325 T HA 0.278 4.632 4.350 0.007 0.000 0.284 325 T C 1.269 175.914 174.700 -0.092 0.000 0.998 325 T CA -0.519 61.524 62.100 -0.096 0.000 0.935 325 T CB 1.230 70.010 68.868 -0.146 0.000 1.167 325 T HN -0.124 nan 8.240 nan 0.000 0.545 326 R N -0.347 120.094 120.500 -0.098 0.000 2.341 326 R HA 0.118 4.462 4.340 0.007 0.000 0.213 326 R C 2.078 178.324 176.300 -0.091 0.000 1.082 326 R CA 0.374 56.424 56.100 -0.082 0.000 1.017 326 R CB -0.786 29.467 30.300 -0.079 0.000 0.860 326 R HN 0.575 nan 8.270 nan 0.000 0.473 327 L N -0.137 121.002 121.223 -0.141 0.000 2.191 327 L HA -0.050 4.294 4.340 0.007 0.000 0.212 327 L C 1.077 177.929 176.870 -0.030 0.000 1.103 327 L CA 0.781 55.528 54.840 -0.156 0.000 0.769 327 L CB -0.700 41.121 42.059 -0.397 0.000 0.908 327 L HN 0.403 nan 8.230 nan 0.000 0.438 328 G N -0.289 108.500 108.800 -0.019 0.000 2.712 328 G HA2 -0.238 3.726 3.960 0.007 0.000 0.686 328 G HA3 -0.238 3.726 3.960 0.007 0.000 0.686 328 G C 0.221 175.162 174.900 0.069 0.000 1.321 328 G CA -0.211 44.903 45.100 0.024 0.000 0.813 328 G HN 0.280 nan 8.290 nan 0.000 0.599 329 L N -1.217 120.038 121.223 0.052 0.000 2.622 329 L HA 0.310 4.654 4.340 0.007 0.000 0.233 329 L C 2.139 179.051 176.870 0.070 0.000 1.156 329 L CA 1.367 56.244 54.840 0.062 0.000 0.866 329 L CB -0.328 41.752 42.059 0.035 0.000 0.980 329 L HN 0.425 nan 8.230 nan 0.000 0.448 330 K N 1.093 121.541 120.400 0.080 0.000 2.356 330 K HA 0.023 4.347 4.320 0.007 0.000 0.195 330 K C 0.544 177.190 176.600 0.076 0.000 1.037 330 K CA -0.264 56.059 56.287 0.060 0.000 1.014 330 K CB 0.018 32.545 32.500 0.046 0.000 0.815 330 K HN 0.244 nan 8.250 nan 0.000 0.507 331 F N 1.893 121.837 119.950 -0.010 0.000 2.629 331 F HA 0.020 4.551 4.527 0.007 0.000 0.377 331 F C -0.445 175.357 175.800 0.003 0.000 1.101 331 F CA 0.196 58.191 58.000 -0.009 0.000 1.301 331 F CB 0.550 39.536 39.000 -0.022 0.000 1.062 331 F HN -0.299 nan 8.300 nan 0.000 0.583 332 V N 8.321 127.609 119.914 -1.043 0.000 2.444 332 V HA 0.225 4.349 4.120 0.007 0.000 0.294 332 V C -0.266 175.197 176.094 -1.052 0.000 1.022 332 V CA -1.049 60.797 62.300 -0.756 0.000 0.850 332 V CB 1.577 33.188 31.823 -0.354 0.000 0.992 332 V HN 0.724 nan 8.190 nan 0.000 0.426 333 L N 3.898 124.777 121.223 -0.572 0.000 2.315 333 L HA 0.332 4.676 4.340 0.007 0.000 0.283 333 L C 0.439 177.313 176.870 0.005 0.000 1.089 333 L CA -0.028 54.719 54.840 -0.155 0.000 0.833 333 L CB 0.927 43.063 42.059 0.128 0.000 1.170 333 L HN 0.770 nan 8.230 nan 0.000 0.442 334 D N 2.419 122.921 120.400 0.171 0.000 2.400 334 D HA -0.123 4.521 4.640 0.007 0.000 0.238 334 D C 0.914 177.223 176.300 0.015 0.000 1.157 334 D CA 0.162 54.213 54.000 0.086 0.000 0.889 334 D CB 1.114 41.963 40.800 0.082 0.000 1.199 334 D HN 0.513 nan 8.370 nan 0.000 0.436 335 Q N 0.883 120.604 119.800 -0.132 0.000 2.364 335 Q HA -0.104 4.240 4.340 0.007 0.000 0.209 335 Q C 1.388 177.138 176.000 -0.417 0.000 0.977 335 Q CA 1.618 57.303 55.803 -0.196 0.000 0.885 335 Q CB -0.271 28.359 28.738 -0.179 0.000 0.941 335 Q HN 0.613 nan 8.270 nan 0.000 0.464 336 T N -2.383 111.806 114.554 -0.609 0.000 3.252 336 T HA 0.219 4.574 4.350 0.007 0.000 0.250 336 T C -0.004 174.341 174.700 -0.592 0.000 1.123 336 T CA -0.231 61.408 62.100 -0.769 0.000 1.006 336 T CB -0.420 68.024 68.868 -0.707 0.000 0.992 336 T HN 0.067 nan 8.240 nan 0.000 0.547 337 F N 0.974 120.892 119.950 -0.054 0.000 2.577 337 F HA 0.680 5.211 4.527 0.007 0.000 0.318 337 F C -0.240 175.598 175.800 0.063 0.000 1.065 337 F CA -1.443 56.588 58.000 0.052 0.000 0.929 337 F CB 2.268 41.334 39.000 0.110 0.000 1.237 337 F HN 0.012 nan 8.300 nan 0.000 0.468 338 V N -1.421 118.694 119.914 0.334 0.000 3.130 338 V HA 0.784 4.908 4.120 0.007 0.000 0.310 338 V C -1.001 175.255 176.094 0.271 0.000 1.158 338 V CA -1.173 61.263 62.300 0.226 0.000 1.029 338 V CB 1.327 33.238 31.823 0.147 0.000 1.057 338 V HN 0.901 nan 8.190 nan 0.000 0.436 339 c N 1.134 119.851 118.600 0.196 0.000 2.667 339 c HA 1.062 5.637 4.570 0.007 0.000 0.323 339 c C 0.431 174.594 174.090 0.123 0.000 1.214 339 c CA 0.087 56.545 56.329 0.215 0.000 1.721 339 c CB 1.095 43.701 42.510 0.160 0.000 2.275 339 c HN 1.540 nan 8.230 nan 0.000 0.491 340 A N 0.395 123.308 122.820 0.156 0.000 2.566 340 A HA 0.885 5.209 4.320 0.007 0.000 0.292 340 A C -0.183 177.450 177.584 0.082 0.000 1.112 340 A CA 0.030 52.092 52.037 0.040 0.000 0.707 340 A CB 0.595 19.522 19.000 -0.121 0.000 1.302 340 A HN 1.450 nan 8.150 nan 0.000 0.409 341 G N -0.444 108.369 108.800 0.022 0.000 2.544 341 G HA2 0.506 4.470 3.960 0.007 0.000 0.242 341 G HA3 0.506 4.470 3.960 0.007 0.000 0.242 341 G C 0.418 175.341 174.900 0.038 0.000 1.247 341 G CA 0.449 45.563 45.100 0.022 0.000 0.840 341 G HN 1.260 nan 8.290 nan 0.000 0.578 342 G N -0.737 108.081 108.800 0.030 0.000 2.642 342 G HA2 0.566 4.530 3.960 0.007 0.000 0.291 342 G HA3 0.566 4.530 3.960 0.007 0.000 0.291 342 G C -0.635 174.272 174.900 0.012 0.000 1.345 342 G CA -0.546 44.571 45.100 0.029 0.000 1.043 342 G HN 0.687 nan 8.290 nan 0.000 0.528 343 E N -0.708 119.498 120.200 0.010 0.000 2.202 343 E HA 0.245 4.599 4.350 0.007 0.000 0.272 343 E C 0.584 177.184 176.600 0.001 0.000 0.951 343 E CA -0.757 55.646 56.400 0.006 0.000 0.813 343 E CB 1.079 30.786 29.700 0.011 0.000 1.151 343 E HN 0.337 nan 8.360 nan 0.000 0.398 344 Q N 2.143 121.943 119.800 0.000 0.000 1.579 344 Q HA -0.018 4.327 4.340 0.007 0.000 0.490 344 Q C 0.658 176.656 176.000 -0.002 0.000 0.970 344 Q CA 1.263 57.065 55.803 -0.002 0.000 0.898 344 Q CB -1.328 27.410 28.738 -0.001 0.000 0.936 344 Q HN 0.652 nan 8.270 nan 0.000 0.385 345 G N 2.731 111.531 108.800 -0.000 0.000 2.298 345 G HA2 0.133 4.097 3.960 0.007 0.000 0.263 345 G HA3 0.133 4.097 3.960 0.007 0.000 0.263 345 G C -0.183 174.718 174.900 0.002 0.000 1.229 345 G CA -0.259 44.841 45.100 -0.000 0.000 0.976 345 G HN -0.056 nan 8.290 nan 0.000 0.459 346 K N 2.062 122.461 120.400 -0.001 0.000 2.098 346 K HA 0.449 4.773 4.320 0.007 0.000 0.261 346 K C -0.085 176.517 176.600 0.004 0.000 0.987 346 K CA -0.659 55.629 56.287 0.001 0.000 0.916 346 K CB 2.084 34.580 32.500 -0.007 0.000 1.039 346 K HN 0.526 nan 8.250 nan 0.000 0.455 347 D N -0.520 119.885 120.400 0.009 0.000 2.430 347 D HA 0.041 4.686 4.640 0.007 0.000 0.101 347 D C -0.513 175.798 176.300 0.019 0.000 1.480 347 D CA 0.326 54.334 54.000 0.013 0.000 1.375 347 D CB 0.701 41.512 40.800 0.017 0.000 2.356 347 D HN 0.410 nan 8.370 nan 0.000 0.215 348 T N 0.953 115.523 114.554 0.027 0.000 2.886 348 T HA 0.443 4.798 4.350 0.007 0.000 0.292 348 T C -0.215 174.510 174.700 0.043 0.000 1.012 348 T CA -0.401 61.721 62.100 0.037 0.000 0.982 348 T CB 2.254 71.150 68.868 0.046 0.000 1.018 348 T HN 0.146 nan 8.240 nan 0.000 0.451 349 c N 2.584 121.213 118.600 0.050 0.000 2.652 349 c HA 0.257 4.832 4.570 0.007 0.000 0.412 349 c C 2.317 176.450 174.090 0.071 0.000 1.294 349 c CA -0.217 56.148 56.329 0.059 0.000 2.127 349 c CB 0.255 42.802 42.510 0.062 0.000 2.691 349 c HN 1.011 nan 8.230 nan 0.000 0.615 350 T N 1.765 116.362 114.554 0.072 0.000 2.809 350 T HA 0.036 4.390 4.350 0.007 0.000 0.260 350 T C 1.143 175.889 174.700 0.077 0.000 1.039 350 T CA 1.251 63.392 62.100 0.068 0.000 1.141 350 T CB -0.245 68.658 68.868 0.059 0.000 0.869 350 T HN 0.914 nan 8.240 nan 0.000 0.437 351 G N 2.444 111.303 108.800 0.099 0.000 2.380 351 G HA2 0.351 4.315 3.960 0.007 0.000 0.262 351 G HA3 0.351 4.315 3.960 0.007 0.000 0.262 351 G C -0.730 174.252 174.900 0.137 0.000 1.243 351 G CA -0.528 44.643 45.100 0.118 0.000 0.865 351 G HN 0.184 nan 8.290 nan 0.000 0.513 352 D N 0.896 121.388 120.400 0.152 0.000 2.344 352 D HA 0.290 4.935 4.640 0.007 0.000 0.244 352 D C 1.125 177.523 176.300 0.163 0.000 1.134 352 D CA 0.179 54.283 54.000 0.173 0.000 0.930 352 D CB 1.228 42.163 40.800 0.226 0.000 1.175 352 D HN 0.457 nan 8.370 nan 0.000 0.437 353 G N -0.810 108.091 108.800 0.169 0.000 2.321 353 G HA2 0.309 4.273 3.960 0.007 0.000 0.237 353 G HA3 0.309 4.273 3.960 0.007 0.000 0.237 353 G C 1.140 176.120 174.900 0.133 0.000 1.282 353 G CA 0.196 45.421 45.100 0.208 0.000 0.886 353 G HN 0.723 nan 8.290 nan 0.000 0.528 354 G N 0.656 109.523 108.800 0.111 0.000 2.212 354 G HA2 -0.216 3.749 3.960 0.007 0.000 0.266 354 G HA3 -0.216 3.749 3.960 0.007 0.000 0.266 354 G C 0.966 175.908 174.900 0.068 0.000 0.978 354 G CA 1.226 46.328 45.100 0.002 0.000 0.632 354 G HN 2.037 nan 8.290 nan 0.000 0.537 355 S N 1.290 117.065 115.700 0.126 0.000 2.600 355 S HA 0.661 5.135 4.470 0.007 0.000 0.265 355 S C -1.906 172.798 174.600 0.173 0.000 1.325 355 S CA -0.583 57.714 58.200 0.161 0.000 1.002 355 S CB 2.239 65.543 63.200 0.174 0.000 0.921 355 S HN 0.420 nan 8.310 nan 0.000 0.554 356 P HA 0.329 nan 4.420 nan 0.000 0.288 356 P C -1.195 176.228 177.300 0.205 0.000 1.267 356 P CA -0.664 62.569 63.100 0.221 0.000 0.815 356 P CB 0.952 32.814 31.700 0.270 0.000 0.989 357 L N 5.685 126.923 121.223 0.026 0.000 2.280 357 L HA 0.524 4.869 4.340 0.007 0.000 0.287 357 L C -1.037 175.719 176.870 -0.190 0.000 1.023 357 L CA -0.682 54.008 54.840 -0.248 0.000 0.819 357 L CB -0.284 41.462 42.059 -0.522 0.000 1.212 357 L HN 0.230 nan 8.230 nan 0.000 0.420 358 F N 2.913 122.763 119.950 -0.166 0.000 2.561 358 F HA 0.905 5.437 4.527 0.007 0.000 0.321 358 F C -0.492 175.306 175.800 -0.003 0.000 1.065 358 F CA -1.033 56.880 58.000 -0.145 0.000 0.934 358 F CB 0.838 39.766 39.000 -0.119 0.000 1.215 358 F HN 0.415 nan 8.300 nan 0.000 0.471 359 c N 0.978 119.690 118.600 0.186 0.000 3.154 359 c HA 0.690 5.265 4.570 0.007 0.000 0.312 359 c C -2.491 171.782 174.090 0.306 0.000 1.349 359 c CA -1.556 54.927 56.329 0.256 0.000 1.518 359 c CB 2.581 45.114 42.510 0.039 0.000 1.934 359 c HN 0.697 nan 8.230 nan 0.000 0.462 360 P HA 0.080 nan 4.420 nan 0.000 0.271 360 P C -1.059 176.238 177.300 -0.005 0.000 1.218 360 P CA 0.405 63.356 63.100 -0.247 0.000 0.780 360 P CB 0.527 32.088 31.700 -0.232 0.000 0.901 361 D N 4.178 124.540 120.400 -0.063 0.000 2.358 361 D HA 0.030 4.674 4.640 0.007 0.000 0.258 361 D C -1.073 175.207 176.300 -0.033 0.000 1.223 361 D CA -2.183 51.817 54.000 -0.000 0.000 0.886 361 D CB 0.541 41.331 40.800 -0.016 0.000 1.120 361 D HN 0.202 nan 8.370 nan 0.000 0.482 362 P HA -0.142 nan 4.420 nan 0.000 0.219 362 P C 0.799 178.073 177.300 -0.044 0.000 1.146 362 P CA 0.942 64.014 63.100 -0.046 0.000 0.808 362 P CB 0.341 31.994 31.700 -0.078 0.000 0.779 363 R N -0.893 119.579 120.500 -0.046 0.000 2.297 363 R HA 0.151 4.495 4.340 0.007 0.000 0.197 363 R C 0.261 176.544 176.300 -0.027 0.000 0.943 363 R CA 0.317 56.396 56.100 -0.035 0.000 1.038 363 R CB -0.064 30.216 30.300 -0.034 0.000 0.957 363 R HN 0.205 nan 8.270 nan 0.000 0.484 364 N N 0.430 119.111 118.700 -0.032 0.000 2.732 364 N HA 0.065 4.809 4.740 0.007 0.000 0.235 364 N C -2.391 173.085 175.510 -0.056 0.000 1.466 364 N CA -0.781 52.249 53.050 -0.032 0.000 0.751 364 N CB 1.623 40.100 38.487 -0.018 0.000 1.317 364 N HN -0.069 nan 8.380 nan 0.000 0.525 365 P HA -0.110 nan 4.420 nan 0.000 0.222 365 P C 1.022 178.253 177.300 -0.114 0.000 1.142 365 P CA 1.097 64.146 63.100 -0.085 0.000 0.788 365 P CB 0.484 32.161 31.700 -0.039 0.000 0.767 366 S N -0.612 115.048 115.700 -0.066 0.000 2.436 366 S HA -0.030 4.445 4.470 0.007 0.000 0.228 366 S C 1.259 175.850 174.600 -0.015 0.000 1.014 366 S CA 0.226 58.413 58.200 -0.022 0.000 0.950 366 S CB -0.286 62.913 63.200 -0.003 0.000 0.784 366 S HN 0.412 nan 8.310 nan 0.000 0.504 367 R N -0.553 119.903 120.500 -0.073 0.000 2.828 367 R HA 0.568 4.913 4.340 0.007 0.000 0.264 367 R C -1.508 174.667 176.300 -0.208 0.000 1.022 367 R CA -0.697 55.404 56.100 0.001 0.000 1.021 367 R CB 0.541 30.872 30.300 0.052 0.000 1.163 367 R HN 0.042 nan 8.270 nan 0.000 0.494 368 Y N 0.320 120.637 120.300 0.028 0.000 2.487 368 Y HA 0.506 5.061 4.550 0.008 0.000 0.337 368 Y C 0.294 176.116 175.900 -0.130 0.000 1.076 368 Y CA -0.961 57.133 58.100 -0.010 0.000 1.115 368 Y CB 2.298 40.752 38.460 -0.010 0.000 1.235 368 Y HN 0.326 nan 8.280 nan 0.000 0.468 369 M N 1.402 121.071 119.600 0.115 0.000 2.602 369 M HA 0.342 4.827 4.480 0.007 0.000 0.312 369 M C -0.955 175.350 176.300 0.008 0.000 1.181 369 M CA -0.946 54.400 55.300 0.077 0.000 0.910 369 M CB 2.443 35.215 32.600 0.286 0.000 1.723 369 M HN 0.589 nan 8.290 nan 0.000 0.459 370 Q N 2.415 122.181 119.800 -0.058 0.000 2.294 370 Q HA 0.233 4.577 4.340 0.007 0.000 0.257 370 Q C 0.295 176.177 176.000 -0.196 0.000 0.955 370 Q CA -0.070 55.675 55.803 -0.095 0.000 0.936 370 Q CB 1.244 29.937 28.738 -0.076 0.000 1.188 370 Q HN 0.848 nan 8.270 nan 0.000 0.420 371 M N 2.881 122.222 119.600 -0.432 0.000 2.552 371 M HA 0.298 4.782 4.480 0.007 0.000 0.264 371 M C 0.230 176.392 176.300 -0.231 0.000 1.159 371 M CA 1.116 56.029 55.300 -0.645 0.000 1.176 371 M CB 0.684 32.637 32.600 -1.077 0.000 1.327 371 M HN 0.642 nan 8.290 nan 0.000 0.481 372 G N 0.413 109.108 108.800 -0.176 0.000 2.725 372 G HA2 0.629 4.593 3.960 0.007 0.000 0.288 372 G HA3 0.629 4.593 3.960 0.007 0.000 0.288 372 G C -1.658 173.283 174.900 0.068 0.000 1.399 372 G CA -0.726 44.361 45.100 -0.021 0.000 0.859 372 G HN 0.220 nan 8.290 nan 0.000 0.479 373 I N 0.547 121.219 120.570 0.171 0.000 2.466 373 I HA 0.253 4.427 4.170 0.007 0.000 0.289 373 I C -0.144 176.113 176.117 0.232 0.000 1.026 373 I CA -1.007 60.389 61.300 0.161 0.000 1.078 373 I CB 2.398 40.447 38.000 0.081 0.000 1.249 373 I HN 0.119 nan 8.210 nan 0.000 0.429 374 V N 6.023 126.080 119.914 0.238 0.000 2.458 374 V HA -0.015 4.109 4.120 0.007 0.000 0.287 374 V C 1.216 177.306 176.094 -0.006 0.000 1.009 374 V CA 0.588 62.976 62.300 0.147 0.000 1.091 374 V CB 0.761 32.681 31.823 0.161 0.000 0.960 374 V HN 1.007 nan 8.190 nan 0.000 0.476 375 A N 6.043 128.687 122.820 -0.294 0.000 1.935 375 A HA 0.114 4.439 4.320 0.007 0.000 0.214 375 A C 0.604 177.553 177.584 -1.059 0.000 1.178 375 A CA 0.602 52.188 52.037 -0.752 0.000 0.640 375 A CB 0.284 18.451 19.000 -1.387 0.000 0.825 375 A HN 0.737 nan 8.150 nan 0.000 0.447 376 W N -1.534 119.685 121.300 -0.134 0.000 2.900 376 W HA 0.456 5.121 4.660 0.007 0.000 0.336 376 W C 0.869 177.339 176.519 -0.082 0.000 1.064 376 W CA -0.839 56.417 57.345 -0.148 0.000 1.237 376 W CB 1.100 30.466 29.460 -0.158 0.000 1.391 376 W HN 0.201 nan 8.180 nan 0.000 0.468 377 G N 1.823 110.720 108.800 0.161 0.000 2.462 377 G HA2 -0.218 3.747 3.960 0.007 0.000 0.220 377 G HA3 -0.218 3.747 3.960 0.007 0.000 0.220 377 G C 0.995 175.957 174.900 0.104 0.000 1.121 377 G CA 1.012 46.188 45.100 0.127 0.000 0.758 377 G HN 0.563 nan 8.290 nan 0.000 0.559 378 I N -2.133 118.504 120.570 0.111 0.000 3.875 378 I HA 0.408 4.582 4.170 0.007 0.000 0.329 378 I C 1.512 177.638 176.117 0.015 0.000 1.295 378 I CA 0.160 61.489 61.300 0.048 0.000 1.129 378 I CB 0.422 38.430 38.000 0.014 0.000 1.008 378 I HN -0.030 nan 8.210 nan 0.000 0.413 379 G N 1.504 110.346 108.800 0.071 0.000 3.814 379 G HA2 0.133 4.097 3.960 0.007 0.000 0.293 379 G HA3 0.133 4.097 3.960 0.007 0.000 0.293 379 G C 0.956 175.822 174.900 -0.057 0.000 1.243 379 G CA 0.163 45.273 45.100 0.017 0.000 1.053 379 G HN 0.719 nan 8.290 nan 0.000 0.562 380 c N -1.225 117.352 118.600 -0.038 0.000 2.576 380 c HA 0.571 5.145 4.570 0.007 0.000 0.267 380 c C 1.747 175.843 174.090 0.010 0.000 1.364 380 c CA -0.463 55.857 56.329 -0.015 0.000 1.723 380 c CB -1.428 41.112 42.510 0.051 0.000 1.778 380 c HN 1.001 nan 8.230 nan 0.000 0.572 381 G N 1.968 110.752 108.800 -0.026 0.000 2.645 381 G HA2 0.081 4.046 3.960 0.007 0.000 0.246 381 G HA3 0.081 4.046 3.960 0.007 0.000 0.246 381 G C -0.706 174.185 174.900 -0.015 0.000 1.322 381 G CA 0.648 45.732 45.100 -0.027 0.000 0.898 381 G HN 1.101 nan 8.290 nan 0.000 0.573 382 D N -2.862 117.529 120.400 -0.015 0.000 3.009 382 D HA 0.490 5.134 4.640 0.007 0.000 0.318 382 D C 1.400 177.696 176.300 -0.008 0.000 1.273 382 D CA 0.426 54.419 54.000 -0.012 0.000 1.001 382 D CB -0.228 40.559 40.800 -0.022 0.000 1.411 382 D HN 0.643 nan 8.370 nan 0.000 0.577 383 E N 0.243 120.437 120.200 -0.009 0.000 2.160 383 E HA -0.212 4.142 4.350 0.007 0.000 0.195 383 E C 0.389 176.983 176.600 -0.009 0.000 0.991 383 E CA 1.427 57.823 56.400 -0.007 0.000 0.810 383 E CB -0.529 29.167 29.700 -0.007 0.000 0.742 383 E HN 0.467 nan 8.360 nan 0.000 0.466 384 N N 0.148 118.839 118.700 -0.014 0.000 2.348 384 N HA 0.088 4.832 4.740 0.007 0.000 0.183 384 N C -0.249 175.250 175.510 -0.020 0.000 1.094 384 N CA 0.254 53.294 53.050 -0.016 0.000 0.885 384 N CB 1.469 39.944 38.487 -0.021 0.000 1.065 384 N HN -0.021 nan 8.380 nan 0.000 0.472 385 V N 4.602 124.500 119.914 -0.026 0.000 2.378 385 V HA 0.331 4.456 4.120 0.007 0.000 0.288 385 V C -2.162 173.922 176.094 -0.017 0.000 1.016 385 V CA -1.702 60.578 62.300 -0.035 0.000 0.840 385 V CB 2.321 34.104 31.823 -0.067 0.000 0.994 385 V HN -0.016 nan 8.190 nan 0.000 0.431 386 P HA 0.160 nan 4.420 nan 0.000 0.272 386 P C 0.224 177.553 177.300 0.047 0.000 1.240 386 P CA 0.133 63.258 63.100 0.041 0.000 0.791 386 P CB 0.948 32.685 31.700 0.060 0.000 0.978 387 G N 0.177 109.046 108.800 0.116 0.000 2.467 387 G HA2 0.433 4.398 3.960 0.007 0.000 0.257 387 G HA3 0.433 4.398 3.960 0.007 0.000 0.257 387 G C -0.697 174.270 174.900 0.111 0.000 1.227 387 G CA -0.413 44.732 45.100 0.075 0.000 0.835 387 G HN 0.346 nan 8.290 nan 0.000 0.556 388 V N 2.059 121.935 119.914 -0.063 0.000 2.417 388 V HA 0.495 4.620 4.120 0.007 0.000 0.291 388 V C -0.898 175.134 176.094 -0.103 0.000 1.024 388 V CA -0.537 61.803 62.300 0.068 0.000 0.861 388 V CB 0.716 32.578 31.823 0.065 0.000 0.985 388 V HN 0.642 nan 8.190 nan 0.000 0.436 389 Y N 1.591 121.992 120.300 0.169 0.000 2.602 389 Y HA 0.762 5.316 4.550 0.007 0.000 0.342 389 Y C 0.489 176.541 175.900 0.252 0.000 1.029 389 Y CA -1.096 57.087 58.100 0.138 0.000 1.080 389 Y CB 1.579 40.084 38.460 0.074 0.000 1.284 389 Y HN 0.680 nan 8.280 nan 0.000 0.485 390 A N 1.090 124.107 122.820 0.329 0.000 2.440 390 A HA 0.151 4.476 4.320 0.007 0.000 0.251 390 A C 0.052 177.781 177.584 0.242 0.000 1.089 390 A CA -0.471 51.719 52.037 0.254 0.000 0.779 390 A CB -0.233 18.861 19.000 0.156 0.000 1.022 390 A HN 0.858 nan 8.150 nan 0.000 0.492 391 N N 3.048 121.841 118.700 0.155 0.000 2.448 391 N HA 0.190 4.934 4.740 0.007 0.000 0.250 391 N C 0.867 176.409 175.510 0.055 0.000 1.136 391 N CA -0.556 52.525 53.050 0.050 0.000 0.953 391 N CB 0.389 38.813 38.487 -0.104 0.000 1.251 391 N HN 0.361 nan 8.380 nan 0.000 0.502 392 V N 3.735 123.749 119.914 0.167 0.000 2.343 392 V HA -0.261 3.863 4.120 0.007 0.000 0.247 392 V C 2.415 178.600 176.094 0.151 0.000 1.051 392 V CA 2.179 64.624 62.300 0.242 0.000 1.036 392 V CB -0.806 31.103 31.823 0.143 0.000 0.654 392 V HN 0.809 nan 8.190 nan 0.000 0.451 393 A N -0.526 122.361 122.820 0.112 0.000 1.978 393 A HA -0.318 4.006 4.320 0.007 0.000 0.220 393 A C 2.070 179.635 177.584 -0.032 0.000 1.170 393 A CA 2.256 54.343 52.037 0.084 0.000 0.636 393 A CB -0.897 18.181 19.000 0.131 0.000 0.810 393 A HN 0.767 nan 8.150 nan 0.000 0.448 394 H N -2.211 116.672 119.070 -0.312 0.000 2.524 394 H HA 0.016 4.576 4.556 0.007 0.000 0.282 394 H C 0.503 175.502 175.328 -0.548 0.000 1.016 394 H CA 1.292 57.025 56.048 -0.526 0.000 1.270 394 H CB -0.081 29.169 29.762 -0.853 0.000 1.394 394 H HN 0.485 nan 8.280 nan 0.000 0.568 395 F N -1.229 118.790 119.950 0.114 0.000 2.661 395 F HA 0.275 4.807 4.527 0.008 0.000 0.306 395 F C 1.998 177.914 175.800 0.193 0.000 1.094 395 F CA -0.277 57.819 58.000 0.160 0.000 1.254 395 F CB 0.149 39.244 39.000 0.159 0.000 1.040 395 F HN -0.018 nan 8.300 nan 0.000 0.562 396 R N 1.569 122.192 120.500 0.204 0.000 2.080 396 R HA -0.154 4.190 4.340 0.007 0.000 0.236 396 R C 1.825 178.221 176.300 0.159 0.000 1.137 396 R CA 2.001 58.189 56.100 0.146 0.000 0.943 396 R CB -0.800 29.547 30.300 0.080 0.000 0.846 396 R HN 0.076 nan 8.270 nan 0.000 0.431 397 N N -0.390 118.391 118.700 0.135 0.000 2.104 397 N HA -0.195 4.550 4.740 0.007 0.000 0.190 397 N C 1.404 177.010 175.510 0.160 0.000 1.024 397 N CA 1.502 54.621 53.050 0.115 0.000 0.853 397 N CB -0.665 37.868 38.487 0.077 0.000 1.008 397 N HN 0.382 nan 8.380 nan 0.000 0.424 398 W N 1.944 123.290 121.300 0.078 0.000 2.355 398 W HA -0.005 4.659 4.660 0.006 0.000 0.309 398 W C 1.990 178.540 176.519 0.051 0.000 1.206 398 W CA 1.082 58.471 57.345 0.074 0.000 1.284 398 W CB -0.392 29.171 29.460 0.172 0.000 1.145 398 W HN -0.053 nan 8.180 nan 0.000 0.502 399 I N 0.434 121.116 120.570 0.187 0.000 2.179 399 I HA -0.317 3.858 4.170 0.007 0.000 0.242 399 I C 2.142 178.217 176.117 -0.070 0.000 1.088 399 I CA 1.776 63.056 61.300 -0.033 0.000 1.357 399 I CB -0.789 37.261 38.000 0.084 0.000 1.051 399 I HN -0.104 nan 8.210 nan 0.000 0.409 400 D N 0.496 120.927 120.400 0.051 0.000 2.116 400 D HA -0.272 4.372 4.640 0.007 0.000 0.193 400 D C 2.072 178.338 176.300 -0.056 0.000 0.998 400 D CA 1.383 55.425 54.000 0.069 0.000 0.836 400 D CB -0.332 40.517 40.800 0.081 0.000 0.951 400 D HN 0.405 nan 8.370 nan 0.000 0.449 401 Q N 0.130 119.858 119.800 -0.120 0.000 2.084 401 Q HA -0.157 4.187 4.340 0.007 0.000 0.202 401 Q C 1.765 177.609 176.000 -0.260 0.000 0.978 401 Q CA 1.084 56.784 55.803 -0.171 0.000 0.844 401 Q CB 0.225 28.864 28.738 -0.165 0.000 0.898 401 Q HN 0.143 nan 8.270 nan 0.000 0.426 402 E N -0.063 119.878 120.200 -0.432 0.000 2.106 402 E HA -0.150 4.204 4.350 0.007 0.000 0.192 402 E C 2.017 178.458 176.600 -0.264 0.000 0.984 402 E CA 0.850 56.977 56.400 -0.456 0.000 0.806 402 E CB -0.079 29.151 29.700 -0.783 0.000 0.750 402 E HN 0.465 nan 8.360 nan 0.000 0.458 403 M N 0.695 120.180 119.600 -0.192 0.000 2.086 403 M HA -0.146 4.338 4.480 0.007 0.000 0.261 403 M C 2.205 178.437 176.300 -0.114 0.000 1.067 403 M CA 1.521 56.755 55.300 -0.110 0.000 1.116 403 M CB -1.064 31.518 32.600 -0.029 0.000 1.348 403 M HN 0.104 nan 8.290 nan 0.000 0.407 404 Q N -0.032 119.702 119.800 -0.111 0.000 2.124 404 Q HA -0.091 4.253 4.340 0.007 0.000 0.202 404 Q C 2.103 178.039 176.000 -0.108 0.000 0.977 404 Q CA 1.688 57.430 55.803 -0.102 0.000 0.850 404 Q CB -0.424 28.262 28.738 -0.088 0.000 0.901 404 Q HN 0.582 nan 8.270 nan 0.000 0.429 405 A N 0.760 123.506 122.820 -0.123 0.000 2.070 405 A HA -0.136 4.188 4.320 0.007 0.000 0.220 405 A C 1.661 179.177 177.584 -0.113 0.000 1.159 405 A CA 1.218 53.185 52.037 -0.116 0.000 0.656 405 A CB 0.005 18.927 19.000 -0.130 0.000 0.800 405 A HN 0.006 nan 8.150 nan 0.000 0.453 406 K N -1.472 118.856 120.400 -0.119 0.000 2.358 406 K HA 0.303 4.627 4.320 0.007 0.000 0.197 406 K C 0.954 177.488 176.600 -0.110 0.000 1.025 406 K CA 0.588 56.806 56.287 -0.114 0.000 1.104 406 K CB 0.087 32.519 32.500 -0.114 0.000 0.855 406 K HN 0.616 nan 8.250 nan 0.000 0.531 407 G N 0.979 109.713 108.800 -0.110 0.000 2.160 407 G HA2 -0.266 3.699 3.960 0.007 0.000 0.251 407 G HA3 -0.266 3.699 3.960 0.007 0.000 0.251 407 G C -0.331 174.503 174.900 -0.109 0.000 1.008 407 G CA 0.108 45.141 45.100 -0.113 0.000 0.724 407 G HN 0.209 nan 8.290 nan 0.000 0.514 408 L N 1.075 122.233 121.223 -0.107 0.000 2.282 408 L HA 0.609 4.953 4.340 0.007 0.000 0.288 408 L C 1.055 177.851 176.870 -0.125 0.000 1.033 408 L CA -0.585 54.190 54.840 -0.108 0.000 0.807 408 L CB 1.848 43.851 42.059 -0.094 0.000 1.209 408 L HN 0.212 nan 8.230 nan 0.000 0.423 409 S N 0.540 116.153 115.700 -0.144 0.000 2.572 409 S HA 0.072 4.546 4.470 0.007 0.000 0.279 409 S C 1.171 175.611 174.600 -0.268 0.000 1.341 409 S CA 0.003 58.096 58.200 -0.179 0.000 1.043 409 S CB 0.875 63.972 63.200 -0.171 0.000 0.887 409 S HN 0.784 nan 8.310 nan 0.000 0.516 410 T N 0.131 114.475 114.554 -0.349 0.000 3.060 410 T HA 0.016 4.371 4.350 0.007 0.000 0.249 410 T C 1.889 176.111 174.700 -0.796 0.000 1.079 410 T CA 0.713 62.376 62.100 -0.729 0.000 1.013 410 T CB -0.746 67.788 68.868 -0.556 0.000 0.975 410 T HN 0.778 nan 8.240 nan 0.000 0.518 411 T N 0.848 115.153 114.554 -0.415 0.000 2.803 411 T HA -0.025 4.329 4.350 0.007 0.000 0.269 411 T C -0.081 174.459 174.700 -0.266 0.000 1.052 411 T CA 0.966 62.892 62.100 -0.291 0.000 1.136 411 T CB -1.649 67.106 68.868 -0.189 0.000 0.864 411 T HN 0.338 nan 8.240 nan 0.000 0.467 412 P HA -0.110 nan 4.420 nan 0.000 0.221 412 P C 0.796 178.078 177.300 -0.029 0.000 1.145 412 P CA 1.101 64.103 63.100 -0.162 0.000 0.795 412 P CB -0.462 31.130 31.700 -0.180 0.000 0.775 413 Y N -3.123 117.160 120.300 -0.029 0.000 2.607 413 Y HA 0.464 5.018 4.550 0.007 0.000 0.266 413 Y C 1.292 177.191 175.900 -0.001 0.000 1.178 413 Y CA -0.688 57.405 58.100 -0.012 0.000 1.226 413 Y CB -0.772 37.681 38.460 -0.012 0.000 1.144 413 Y HN -0.321 nan 8.280 nan 0.000 0.528 414 V N -0.660 119.291 119.914 0.061 0.000 2.948 414 V HA 0.085 4.209 4.120 0.007 0.000 0.234 414 V C 1.090 177.218 176.094 0.057 0.000 1.205 414 V CA 0.180 62.519 62.300 0.066 0.000 1.234 414 V CB 0.322 32.134 31.823 -0.018 0.000 1.020 414 V HN 0.210 nan 8.190 nan 0.000 0.491 415 E N 0.000 120.211 120.200 0.018 0.000 2.725 415 E HA 0.000 4.354 4.350 0.007 0.000 0.291 415 E CA 0.000 56.434 56.400 0.056 0.000 0.976 415 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 415 E HN 0.000 nan 8.360 nan 0.000 0.440