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 1y44_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELLFLGTGAG IPAKARNVTS VALKLLEERR SVWLFDCGEA TQHQXLHTTI DATA SEQUENCE KPRKIEKIFI THXHGDHVYG LPGLLGSRSF QGGEDELTVY GPKGIKAFIE DATA SEQUENCE TSLAVTKTHL TYPLAIQEIE EGIVFEDDQF IVTAVSVIHG VEAFGYRVQE DATA SEQUENCE KDVPGSLXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXLEPPK DATA SEQUENCE KGRSVVFSGD TRVSDKLKEL ARDCDVXVHE ATFAKEDRKL AYDYYHSTTE DATA SEQUENCE QAAVTAKEAR AKQLILTHIS ARYQGDASLE LQKEAVDVFP NSVAAYDFLE DATA SEQUENCE VNVPRG 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.596 176.600 -0.007 0.000 1.382 2 E CA 0.000 56.404 56.400 0.006 0.000 0.976 2 E CB 0.000 29.712 29.700 0.020 0.000 0.812 3 L N 1.635 122.851 121.223 -0.010 0.000 2.287 3 L HA 0.597 5.423 4.340 0.809 0.000 0.287 3 L C -1.043 175.767 176.870 -0.100 0.000 1.022 3 L CA -0.994 53.788 54.840 -0.097 0.000 0.814 3 L CB 0.987 42.965 42.059 -0.136 0.000 1.217 3 L HN 0.374 nan 8.230 nan 0.000 0.420 4 L N 4.225 125.357 121.223 -0.151 0.000 2.316 4 L HA 0.503 5.328 4.340 0.809 0.000 0.280 4 L C -0.953 175.822 176.870 -0.159 0.000 1.006 4 L CA 0.029 54.843 54.840 -0.043 0.000 0.836 4 L CB 0.806 42.889 42.059 0.041 0.000 1.221 4 L HN 0.196 nan 8.230 nan 0.000 0.418 5 F N 5.800 125.744 119.950 -0.010 0.000 2.438 5 F HA 0.235 5.247 4.527 0.808 0.000 0.360 5 F C 1.095 176.809 175.800 -0.143 0.000 1.118 5 F CA -0.066 57.903 58.000 -0.052 0.000 1.164 5 F CB 0.593 39.534 39.000 -0.099 0.000 1.131 5 F HN 0.478 nan 8.300 nan 0.000 0.527 6 L N 2.463 123.667 121.223 -0.032 0.000 2.202 6 L HA 0.265 5.090 4.340 0.809 0.000 0.205 6 L C 1.265 178.010 176.870 -0.207 0.000 1.083 6 L CA 0.364 55.104 54.840 -0.167 0.000 0.790 6 L CB -0.157 41.873 42.059 -0.048 0.000 0.942 6 L HN 0.688 nan 8.230 nan 0.000 0.452 7 G N -1.177 107.588 108.800 -0.059 0.000 2.732 7 G HA2 0.431 4.877 3.960 0.809 0.000 0.295 7 G HA3 0.431 4.877 3.960 0.809 0.000 0.295 7 G C 0.019 174.934 174.900 0.025 0.000 1.456 7 G CA 0.131 45.199 45.100 -0.053 0.000 1.050 7 G HN -0.006 nan 8.290 nan 0.000 0.525 8 T N -0.744 113.808 114.554 -0.003 0.000 3.091 8 T HA 0.408 5.243 4.350 0.809 0.000 0.277 8 T C 1.020 175.687 174.700 -0.055 0.000 0.996 8 T CA 0.414 62.525 62.100 0.017 0.000 0.897 8 T CB 0.717 69.577 68.868 -0.013 0.000 1.109 8 T HN 0.795 nan 8.240 nan 0.000 0.534 9 G N 0.834 109.569 108.800 -0.107 0.000 2.448 9 G HA2 0.635 5.081 3.960 0.809 0.000 0.285 9 G HA3 0.635 5.081 3.960 0.809 0.000 0.285 9 G C -0.289 174.378 174.900 -0.389 0.000 1.176 9 G CA -0.526 44.460 45.100 -0.190 0.000 0.852 9 G HN 0.613 nan 8.290 nan 0.000 0.530 10 A N 0.041 122.540 122.820 -0.535 0.000 2.306 10 A HA 0.732 5.537 4.320 0.809 0.000 0.314 10 A C 1.402 178.760 177.584 -0.378 0.000 1.164 10 A CA 0.730 52.224 52.037 -0.905 0.000 0.822 10 A CB 0.622 19.063 19.000 -0.932 0.000 1.130 10 A HN 2.438 nan 8.150 nan 0.000 0.496 11 G N 0.790 109.476 108.800 -0.190 0.000 4.300 11 G HA2 -0.247 4.198 3.960 0.809 0.000 0.222 11 G HA3 -0.247 4.198 3.960 0.809 0.000 0.222 11 G C 0.453 175.338 174.900 -0.025 0.000 1.344 11 G CA 1.212 46.304 45.100 -0.015 0.000 1.014 11 G HN 2.177 nan 8.290 nan 0.000 0.641 12 I N -1.295 119.241 120.570 -0.057 0.000 2.994 12 I HA 0.750 5.406 4.170 0.809 0.000 0.306 12 I C -2.893 173.194 176.117 -0.050 0.000 1.195 12 I CA -3.109 58.173 61.300 -0.031 0.000 1.001 12 I CB 0.667 38.663 38.000 -0.006 0.000 1.244 12 I HN 0.090 nan 8.210 nan 0.000 0.437 13 P HA 0.482 nan 4.420 nan 0.000 0.269 13 P C -0.879 176.401 177.300 -0.033 0.000 1.209 13 P CA 0.132 63.210 63.100 -0.037 0.000 0.776 13 P CB 0.637 32.321 31.700 -0.026 0.000 0.876 14 A N 2.069 124.869 122.820 -0.034 0.000 2.515 14 A HA 0.358 5.163 4.320 0.809 0.000 0.296 14 A C 0.887 178.462 177.584 -0.015 0.000 1.094 14 A CA -0.678 51.344 52.037 -0.026 0.000 0.718 14 A CB 1.267 20.247 19.000 -0.034 0.000 1.307 14 A HN 0.411 nan 8.150 nan 0.000 0.408 15 K N 0.559 120.954 120.400 -0.008 0.000 2.152 15 K HA -0.169 4.636 4.320 0.809 0.000 0.206 15 K C 1.966 178.570 176.600 0.008 0.000 1.048 15 K CA 1.571 57.859 56.287 0.002 0.000 0.933 15 K CB -0.143 32.358 32.500 0.002 0.000 0.721 15 K HN 0.710 nan 8.250 nan 0.000 0.447 16 A N 1.699 124.519 122.820 0.001 0.000 1.897 16 A HA -0.061 4.744 4.320 0.809 0.000 0.215 16 A C 0.855 178.445 177.584 0.010 0.000 1.181 16 A CA 0.779 52.820 52.037 0.007 0.000 0.620 16 A CB 0.049 19.049 19.000 -0.000 0.000 0.821 16 A HN 0.189 nan 8.150 nan 0.000 0.443 17 R N -0.993 119.501 120.500 -0.011 0.000 2.621 17 R HA 0.409 5.234 4.340 0.809 0.000 0.284 17 R C -1.227 175.046 176.300 -0.045 0.000 0.998 17 R CA -0.784 55.300 56.100 -0.028 0.000 0.895 17 R CB 1.132 31.409 30.300 -0.038 0.000 1.195 17 R HN 0.336 nan 8.270 nan 0.000 0.450 18 N N 0.587 119.253 118.700 -0.056 0.000 2.458 18 N HA 0.269 5.494 4.740 0.809 0.000 0.271 18 N C -0.143 175.321 175.510 -0.076 0.000 1.210 18 N CA -0.655 52.362 53.050 -0.055 0.000 0.978 18 N CB 1.045 39.504 38.487 -0.046 0.000 1.206 18 N HN 0.365 nan 8.380 nan 0.000 0.536 19 V N -1.179 118.689 119.914 -0.078 0.000 3.237 19 V HA 0.250 4.855 4.120 0.809 0.000 0.305 19 V C 0.371 176.397 176.094 -0.114 0.000 1.096 19 V CA -0.672 61.557 62.300 -0.118 0.000 1.130 19 V CB -0.432 31.325 31.823 -0.110 0.000 1.048 19 V HN 0.663 nan 8.190 nan 0.000 0.484 20 T N 2.711 117.160 114.554 -0.176 0.000 2.891 20 T HA 0.312 5.147 4.350 0.809 0.000 0.296 20 T C 0.231 174.906 174.700 -0.042 0.000 1.025 20 T CA 1.057 63.091 62.100 -0.110 0.000 1.149 20 T CB 0.058 68.795 68.868 -0.218 0.000 1.007 20 T HN 1.265 nan 8.240 nan 0.000 0.528 21 S N 2.077 117.798 115.700 0.035 0.000 2.581 21 S HA 0.402 5.358 4.470 0.809 0.000 0.306 21 S C -1.340 173.283 174.600 0.039 0.000 1.080 21 S CA -0.822 57.401 58.200 0.039 0.000 0.925 21 S CB 0.609 63.817 63.200 0.014 0.000 1.128 21 S HN 0.502 nan 8.310 nan 0.000 0.451 22 V N 3.628 123.562 119.914 0.033 0.000 2.531 22 V HA 0.870 5.475 4.120 0.809 0.000 0.301 22 V C 0.346 176.438 176.094 -0.003 0.000 1.034 22 V CA -0.483 61.770 62.300 -0.080 0.000 0.865 22 V CB 1.579 33.352 31.823 -0.085 0.000 0.995 22 V HN 1.104 nan 8.190 nan 0.000 0.424 23 A N 4.747 127.535 122.820 -0.053 0.000 2.260 23 A HA 0.755 5.561 4.320 0.809 0.000 0.308 23 A C -0.739 176.876 177.584 0.052 0.000 1.254 23 A CA -0.394 51.663 52.037 0.034 0.000 0.874 23 A CB 0.692 19.705 19.000 0.022 0.000 1.153 23 A HN 0.860 nan 8.150 nan 0.000 0.527 24 L N 3.210 124.534 121.223 0.168 0.000 2.288 24 L HA 0.332 5.157 4.340 0.809 0.000 0.283 24 L C -0.003 176.870 176.870 0.006 0.000 1.072 24 L CA -0.010 54.906 54.840 0.126 0.000 0.862 24 L CB 0.081 42.307 42.059 0.280 0.000 1.245 24 L HN 0.591 nan 8.230 nan 0.000 0.432 25 K N 6.091 126.480 120.400 -0.019 0.000 2.349 25 K HA 0.291 5.096 4.320 0.809 0.000 0.289 25 K C -0.320 176.225 176.600 -0.093 0.000 1.064 25 K CA 0.183 56.444 56.287 -0.043 0.000 0.947 25 K CB 0.584 33.078 32.500 -0.010 0.000 1.007 25 K HN 0.627 nan 8.250 nan 0.000 0.478 26 L N 5.267 126.398 121.223 -0.153 0.000 3.083 26 L HA 0.163 4.989 4.340 0.809 0.000 0.286 26 L C 0.889 177.704 176.870 -0.093 0.000 1.307 26 L CA -0.119 54.618 54.840 -0.172 0.000 0.897 26 L CB 0.052 41.869 42.059 -0.404 0.000 1.306 26 L HN 0.621 nan 8.230 nan 0.000 0.569 27 L N -0.334 120.860 121.223 -0.048 0.000 2.046 27 L HA -0.159 4.666 4.340 0.809 0.000 0.208 27 L C 2.423 179.289 176.870 -0.006 0.000 1.077 27 L CA 1.585 56.413 54.840 -0.020 0.000 0.747 27 L CB -0.123 41.932 42.059 -0.007 0.000 0.896 27 L HN 0.519 nan 8.230 nan 0.000 0.432 28 E N 0.231 120.429 120.200 -0.004 0.000 2.158 28 E HA -0.179 4.656 4.350 0.809 0.000 0.191 28 E C 1.889 178.498 176.600 0.016 0.000 0.982 28 E CA 0.752 57.156 56.400 0.007 0.000 0.823 28 E CB 0.316 30.020 29.700 0.006 0.000 0.766 28 E HN 0.423 nan 8.360 nan 0.000 0.468 29 E N 0.074 120.286 120.200 0.020 0.000 2.086 29 E HA 0.002 4.837 4.350 0.809 0.000 0.190 29 E C 1.401 178.049 176.600 0.079 0.000 0.975 29 E CA 0.966 57.400 56.400 0.057 0.000 0.813 29 E CB 0.241 30.010 29.700 0.115 0.000 0.768 29 E HN 0.100 nan 8.360 nan 0.000 0.457 30 R N -0.936 119.588 120.500 0.039 0.000 2.541 30 R HA 0.358 5.183 4.340 0.809 0.000 0.332 30 R C -0.234 176.088 176.300 0.036 0.000 0.951 30 R CA -0.193 55.943 56.100 0.058 0.000 1.136 30 R CB 0.746 31.074 30.300 0.046 0.000 1.449 30 R HN -0.110 nan 8.270 nan 0.000 0.531 31 R N 0.953 121.460 120.500 0.012 0.000 3.531 31 R HA -0.164 4.662 4.340 0.809 0.000 0.280 31 R C -0.587 175.718 176.300 0.009 0.000 1.130 31 R CA 0.971 57.078 56.100 0.011 0.000 0.757 31 R CB -2.024 28.290 30.300 0.022 0.000 1.218 31 R HN 0.452 nan 8.270 nan 0.000 0.454 32 S N -2.462 113.232 115.700 -0.009 0.000 2.752 32 S HA 0.816 5.771 4.470 0.809 0.000 0.284 32 S C -0.498 174.086 174.600 -0.027 0.000 1.189 32 S CA -0.793 57.412 58.200 0.008 0.000 0.835 32 S CB 2.780 66.024 63.200 0.073 0.000 1.192 32 S HN -0.004 nan 8.310 nan 0.000 0.506 33 V N 0.786 120.725 119.914 0.041 0.000 2.789 33 V HA 0.630 5.235 4.120 0.809 0.000 0.311 33 V C -1.499 174.745 176.094 0.249 0.000 1.073 33 V CA -0.475 61.853 62.300 0.046 0.000 0.921 33 V CB 1.829 33.675 31.823 0.039 0.000 1.009 33 V HN 0.895 nan 8.190 nan 0.000 0.426 34 W N 3.485 124.750 121.300 -0.057 0.000 2.627 34 W HA 0.792 5.937 4.660 0.808 0.000 0.339 34 W C -0.825 175.631 176.519 -0.104 0.000 1.058 34 W CA -1.326 55.956 57.345 -0.105 0.000 1.223 34 W CB 1.502 30.941 29.460 -0.036 0.000 1.389 34 W HN 0.262 nan 8.180 nan 0.000 0.541 35 L N 2.386 123.580 121.223 -0.048 0.000 2.346 35 L HA 0.540 5.365 4.340 0.809 0.000 0.276 35 L C -1.074 175.538 176.870 -0.429 0.000 1.006 35 L CA -0.934 53.836 54.840 -0.117 0.000 0.817 35 L CB 0.957 42.953 42.059 -0.105 0.000 1.272 35 L HN 0.110 nan 8.230 nan 0.000 0.421 36 F N 3.003 122.848 119.950 -0.175 0.000 2.347 36 F HA 0.474 5.486 4.527 0.807 0.000 0.366 36 F C -0.151 175.585 175.800 -0.107 0.000 1.107 36 F CA -0.728 57.099 58.000 -0.287 0.000 1.058 36 F CB 0.765 39.229 39.000 -0.892 0.000 1.236 36 F HN 0.455 nan 8.300 nan 0.000 0.456 37 D N 1.024 121.443 120.400 0.032 0.000 10.806 37 D HA -0.253 4.872 4.640 0.809 0.000 0.351 37 D C -0.959 175.362 176.300 0.035 0.000 3.130 37 D CA 0.265 54.324 54.000 0.098 0.000 2.646 37 D CB -0.307 40.641 40.800 0.248 0.000 1.204 37 D HN 0.675 nan 8.370 nan 0.000 0.941 38 C N 2.696 122.017 119.300 0.035 0.000 3.430 38 C HA 0.593 5.538 4.460 0.809 0.000 0.268 38 C C 0.820 175.833 174.990 0.037 0.000 1.101 38 C CA 0.390 59.425 59.018 0.029 0.000 1.286 38 C CB -0.468 27.290 27.740 0.031 0.000 1.795 38 C HN 0.668 nan 8.230 nan 0.000 0.569 39 G N 1.572 110.370 108.800 -0.003 0.000 2.651 39 G HA2 0.345 4.790 3.960 0.809 0.000 0.260 39 G HA3 0.345 4.790 3.960 0.809 0.000 0.260 39 G C -0.208 174.730 174.900 0.063 0.000 1.216 39 G CA -0.116 44.980 45.100 -0.007 0.000 0.913 39 G HN 0.856 nan 8.290 nan 0.000 0.535 40 E N -0.441 119.820 120.200 0.101 0.000 2.442 40 E HA 0.287 5.122 4.350 0.809 0.000 0.262 40 E C 1.006 177.627 176.600 0.034 0.000 1.004 40 E CA 0.759 57.222 56.400 0.106 0.000 0.928 40 E CB 0.183 29.951 29.700 0.114 0.000 0.937 40 E HN 1.241 nan 8.360 nan 0.000 0.446 41 A N 3.033 125.875 122.820 0.036 0.000 3.080 41 A HA -0.214 4.591 4.320 0.809 0.000 0.254 41 A C 1.391 179.075 177.584 0.167 0.000 1.277 41 A CA 1.386 53.430 52.037 0.012 0.000 1.065 41 A CB -2.377 16.504 19.000 -0.198 0.000 1.160 41 A HN 0.747 nan 8.150 nan 0.000 0.886 42 T N 0.340 114.976 114.554 0.137 0.000 2.746 42 T HA -0.200 4.635 4.350 0.809 0.000 0.267 42 T C 1.990 176.775 174.700 0.142 0.000 1.039 42 T CA 2.038 64.203 62.100 0.108 0.000 1.142 42 T CB -0.238 68.671 68.868 0.069 0.000 0.866 42 T HN 1.025 nan 8.240 nan 0.000 0.444 43 Q N 0.158 120.055 119.800 0.161 0.000 2.167 43 Q HA -0.165 4.661 4.340 0.809 0.000 0.202 43 Q C 1.800 177.841 176.000 0.069 0.000 0.970 43 Q CA 1.695 57.547 55.803 0.082 0.000 0.855 43 Q CB -0.526 28.218 28.738 0.009 0.000 0.911 43 Q HN 0.560 nan 8.270 nan 0.000 0.438 44 H N 0.671 119.774 119.070 0.055 0.000 2.357 44 H HA 0.022 5.064 4.556 0.810 0.000 0.301 44 H C 0.861 176.286 175.328 0.162 0.000 1.082 44 H CA 1.191 57.282 56.048 0.073 0.000 1.342 44 H CB -0.040 29.773 29.762 0.086 0.000 1.389 44 H HN 0.244 nan 8.280 nan 0.000 0.511 48 H N 0.772 119.881 119.070 0.066 0.000 2.517 48 H HA 0.290 5.331 4.556 0.809 0.000 0.282 48 H C 0.742 176.021 175.328 -0.083 0.000 1.023 48 H CA 1.006 57.008 56.048 -0.077 0.000 1.169 48 H CB 0.690 30.287 29.762 -0.276 0.000 1.454 48 H HN 0.367 nan 8.280 nan 0.000 0.556 49 T N -2.633 111.985 114.554 0.106 0.000 2.773 49 T HA 0.194 5.029 4.350 0.809 0.000 0.278 49 T C 1.375 176.110 174.700 0.058 0.000 1.011 49 T CA -0.267 61.898 62.100 0.108 0.000 1.014 49 T CB 1.772 70.755 68.868 0.192 0.000 1.293 49 T HN 0.036 nan 8.240 nan 0.000 0.554 50 T N -1.339 113.249 114.554 0.056 0.000 3.086 50 T HA 0.352 5.188 4.350 0.809 0.000 0.250 50 T C 0.718 175.438 174.700 0.034 0.000 1.074 50 T CA -0.275 61.846 62.100 0.035 0.000 0.988 50 T CB -0.662 68.224 68.868 0.031 0.000 0.988 50 T HN 0.574 nan 8.240 nan 0.000 0.530 51 I N 2.133 122.732 120.570 0.049 0.000 2.396 51 I HA 0.358 5.013 4.170 0.809 0.000 0.289 51 I C 0.018 176.151 176.117 0.027 0.000 1.056 51 I CA -0.604 60.720 61.300 0.039 0.000 1.365 51 I CB 0.720 38.751 38.000 0.053 0.000 1.407 51 I HN -0.091 nan 8.210 nan 0.000 0.509 52 K N 7.877 128.285 120.400 0.013 0.000 2.156 52 K HA 0.403 5.208 4.320 0.809 0.000 0.254 52 K C -1.796 174.800 176.600 -0.007 0.000 0.950 52 K CA -1.840 54.450 56.287 0.004 0.000 0.849 52 K CB 1.073 33.574 32.500 0.002 0.000 1.100 52 K HN 0.068 nan 8.250 nan 0.000 0.434 53 P HA -0.163 nan 4.420 nan 0.000 0.216 53 P C 0.418 177.679 177.300 -0.065 0.000 1.153 53 P CA 1.415 64.497 63.100 -0.029 0.000 0.858 53 P CB 0.268 31.962 31.700 -0.010 0.000 0.789 54 R N -0.563 119.906 120.500 -0.052 0.000 2.193 54 R HA -0.081 4.745 4.340 0.809 0.000 0.229 54 R C 1.677 177.931 176.300 -0.078 0.000 1.110 54 R CA 0.889 56.941 56.100 -0.079 0.000 0.988 54 R CB -0.295 29.981 30.300 -0.039 0.000 0.871 54 R HN 0.140 nan 8.270 nan 0.000 0.458 55 K N 0.324 120.697 120.400 -0.045 0.000 2.459 55 K HA 0.074 4.879 4.320 0.809 0.000 0.193 55 K C 0.474 177.061 176.600 -0.022 0.000 1.030 55 K CA 0.303 56.574 56.287 -0.026 0.000 1.026 55 K CB 0.284 32.781 32.500 -0.006 0.000 0.809 55 K HN 0.083 nan 8.250 nan 0.000 0.504 56 I N 2.033 122.571 120.570 -0.053 0.000 2.436 56 I HA 0.008 4.663 4.170 0.809 0.000 0.289 56 I C 1.594 177.651 176.117 -0.101 0.000 1.083 56 I CA 0.365 61.633 61.300 -0.055 0.000 1.372 56 I CB 0.721 38.666 38.000 -0.090 0.000 1.408 56 I HN 0.237 nan 8.210 nan 0.000 0.516 57 E N 6.256 126.437 120.200 -0.031 0.000 2.201 57 E HA 0.080 4.915 4.350 0.809 0.000 0.193 57 E C -0.083 176.338 176.600 -0.298 0.000 0.957 57 E CA 0.623 56.965 56.400 -0.097 0.000 0.858 57 E CB 0.721 30.469 29.700 0.080 0.000 0.816 57 E HN 0.565 nan 8.360 nan 0.000 0.475 58 K N 0.351 120.492 120.400 -0.432 0.000 2.532 58 K HA 0.504 5.310 4.320 0.809 0.000 0.265 58 K C -1.157 175.024 176.600 -0.699 0.000 0.948 58 K CA -0.600 55.238 56.287 -0.748 0.000 0.842 58 K CB 2.504 34.203 32.500 -1.334 0.000 1.392 58 K HN -0.036 nan 8.250 nan 0.000 0.436 59 I N 2.245 122.360 120.570 -0.759 0.000 2.499 59 I HA 0.390 5.045 4.170 0.809 0.000 0.288 59 I C -1.267 174.363 176.117 -0.812 0.000 1.048 59 I CA -0.756 60.169 61.300 -0.625 0.000 1.062 59 I CB 1.241 39.032 38.000 -0.347 0.000 1.238 59 I HN 0.405 nan 8.210 nan 0.000 0.426 60 F N 6.275 125.807 119.950 -0.696 0.000 2.426 60 F HA 0.487 5.499 4.527 0.808 0.000 0.348 60 F C -0.029 175.588 175.800 -0.305 0.000 1.124 60 F CA -0.724 56.867 58.000 -0.682 0.000 1.008 60 F CB 1.419 39.552 39.000 -1.445 0.000 1.139 60 F HN 0.106 nan 8.300 nan 0.000 0.452 61 I N 3.306 123.955 120.570 0.132 0.000 2.321 61 I HA 0.124 4.779 4.170 0.809 0.000 0.291 61 I C 1.357 177.722 176.117 0.413 0.000 0.998 61 I CA -0.271 61.152 61.300 0.205 0.000 1.227 61 I CB 1.277 39.342 38.000 0.108 0.000 1.368 61 I HN 0.733 nan 8.210 nan 0.000 0.466 62 T N 3.116 117.908 114.554 0.396 0.000 2.777 62 T HA -0.049 4.787 4.350 0.809 0.000 0.266 62 T C 0.681 175.563 174.700 0.303 0.000 1.040 62 T CA 1.191 63.514 62.100 0.370 0.000 1.141 62 T CB -0.085 68.961 68.868 0.298 0.000 0.868 62 T HN 0.737 nan 8.240 nan 0.000 0.444 66 G N 1.127 109.693 108.800 -0.391 0.000 2.503 66 G HA2 -0.319 4.126 3.960 0.809 0.000 0.221 66 G HA3 -0.319 4.126 3.960 0.809 0.000 0.221 66 G C 1.150 175.706 174.900 -0.572 0.000 1.131 66 G CA 1.388 45.846 45.100 -1.070 0.000 0.756 66 G HN 0.844 nan 8.290 nan 0.000 0.572 67 D N -0.671 119.628 120.400 -0.169 0.000 2.371 67 D HA -0.056 5.070 4.640 0.809 0.000 0.234 67 D C 1.032 177.160 176.300 -0.287 0.000 1.049 67 D CA 0.569 54.491 54.000 -0.129 0.000 0.907 67 D CB -0.528 40.238 40.800 -0.057 0.000 0.891 67 D HN 0.534 nan 8.370 nan 0.000 0.531 68 H N -0.611 118.361 119.070 -0.164 0.000 3.233 68 H HA 0.161 5.199 4.556 0.805 0.000 0.263 68 H C 1.472 176.716 175.328 -0.141 0.000 1.168 68 H CA 0.533 56.498 56.048 -0.138 0.000 1.159 68 H CB 1.618 31.224 29.762 -0.261 0.000 1.593 68 H HN 0.193 nan 8.280 nan 0.000 0.580 69 V N -3.346 116.497 119.914 -0.118 0.000 3.359 69 V HA 0.079 4.684 4.120 0.809 0.000 0.270 69 V C 1.366 177.550 176.094 0.151 0.000 1.583 69 V CA -0.182 62.084 62.300 -0.058 0.000 1.019 69 V CB -0.473 31.200 31.823 -0.250 0.000 0.831 69 V HN -0.035 nan 8.190 nan 0.000 0.426 70 Y N 3.192 123.521 120.300 0.049 0.000 2.569 70 Y HA 0.224 5.259 4.550 0.809 0.000 0.293 70 Y C 2.398 178.401 175.900 0.172 0.000 1.144 70 Y CA 1.003 59.200 58.100 0.160 0.000 1.321 70 Y CB -0.998 37.511 38.460 0.081 0.000 0.982 70 Y HN 0.441 nan 8.280 nan 0.000 0.558 71 G N -1.277 107.684 108.800 0.269 0.000 2.880 71 G HA2 -0.015 4.430 3.960 0.809 0.000 0.209 71 G HA3 -0.015 4.430 3.960 0.809 0.000 0.209 71 G C 1.680 176.675 174.900 0.159 0.000 1.157 71 G CA -0.028 45.182 45.100 0.183 0.000 0.779 71 G HN 0.334 nan 8.290 nan 0.000 0.539 72 L N 0.687 122.033 121.223 0.205 0.000 1.989 72 L HA -0.058 4.768 4.340 0.809 0.000 0.211 72 L C 0.172 177.080 176.870 0.063 0.000 1.071 72 L CA 1.413 56.336 54.840 0.139 0.000 0.749 72 L CB -1.121 41.064 42.059 0.210 0.000 0.890 72 L HN 0.124 nan 8.230 nan 0.000 0.431 73 P HA -0.169 nan 4.420 nan 0.000 0.215 73 P C 1.526 178.819 177.300 -0.012 0.000 1.157 73 P CA 1.859 64.925 63.100 -0.057 0.000 0.874 73 P CB -0.218 31.414 31.700 -0.112 0.000 0.790 74 G N -0.199 108.616 108.800 0.026 0.000 2.421 74 G HA2 -0.247 4.199 3.960 0.809 0.000 0.216 74 G HA3 -0.247 4.199 3.960 0.809 0.000 0.216 74 G C 1.472 176.384 174.900 0.019 0.000 1.171 74 G CA 0.619 45.733 45.100 0.023 0.000 0.775 74 G HN 0.205 nan 8.290 nan 0.000 0.543 75 L N 0.742 121.988 121.223 0.038 0.000 2.012 75 L HA 0.027 4.853 4.340 0.809 0.000 0.210 75 L C 2.774 179.669 176.870 0.041 0.000 1.073 75 L CA 1.437 56.294 54.840 0.029 0.000 0.748 75 L CB -0.584 41.492 42.059 0.027 0.000 0.891 75 L HN 0.217 nan 8.230 nan 0.000 0.431 76 L N -0.913 120.342 121.223 0.052 0.000 2.042 76 L HA -0.154 4.671 4.340 0.809 0.000 0.210 76 L C 2.546 179.505 176.870 0.148 0.000 1.076 76 L CA 1.377 56.291 54.840 0.123 0.000 0.749 76 L CB -1.645 40.466 42.059 0.086 0.000 0.893 76 L HN 0.484 nan 8.230 nan 0.000 0.432 77 G N -0.640 108.198 108.800 0.062 0.000 2.459 77 G HA2 -0.255 4.191 3.960 0.809 0.000 0.217 77 G HA3 -0.255 4.191 3.960 0.809 0.000 0.217 77 G C 1.750 176.714 174.900 0.107 0.000 1.183 77 G CA 0.979 46.111 45.100 0.054 0.000 0.776 77 G HN 0.336 nan 8.290 nan 0.000 0.552 78 S N -0.133 115.604 115.700 0.061 0.000 2.368 78 S HA -0.108 4.847 4.470 0.809 0.000 0.225 78 S C 2.259 176.955 174.600 0.161 0.000 1.030 78 S CA 1.236 59.480 58.200 0.073 0.000 0.999 78 S CB -0.226 62.964 63.200 -0.017 0.000 0.844 78 S HN 0.452 nan 8.310 nan 0.000 0.459 79 R N 0.740 121.324 120.500 0.139 0.000 2.105 79 R HA -0.090 4.736 4.340 0.809 0.000 0.239 79 R C 2.522 178.988 176.300 0.278 0.000 1.135 79 R CA 1.612 57.794 56.100 0.136 0.000 0.967 79 R CB -0.365 29.945 30.300 0.017 0.000 0.861 79 R HN 0.361 nan 8.270 nan 0.000 0.442 80 S N -0.491 115.430 115.700 0.368 0.000 2.362 80 S HA -0.126 4.829 4.470 0.809 0.000 0.221 80 S C 1.651 176.360 174.600 0.181 0.000 1.032 80 S CA 0.799 59.161 58.200 0.270 0.000 0.973 80 S CB -0.402 62.846 63.200 0.080 0.000 0.849 80 S HN 0.448 nan 8.310 nan 0.000 0.465 81 F N 2.172 122.149 119.950 0.044 0.000 2.147 81 F HA -0.154 4.859 4.527 0.810 0.000 0.301 81 F C 2.190 178.001 175.800 0.019 0.000 1.084 81 F CA 2.007 60.017 58.000 0.017 0.000 1.268 81 F CB -0.250 38.751 39.000 0.002 0.000 1.009 81 F HN 0.332 nan 8.300 nan 0.000 0.486 82 Q N -0.457 119.466 119.800 0.204 0.000 2.365 82 Q HA 0.198 5.023 4.340 0.809 0.000 0.203 82 Q C 1.383 177.401 176.000 0.031 0.000 0.929 82 Q CA 0.494 56.358 55.803 0.101 0.000 0.948 82 Q CB 0.195 29.013 28.738 0.134 0.000 1.043 82 Q HN 0.578 nan 8.270 nan 0.000 0.505 83 G N 0.216 109.035 108.800 0.032 0.000 2.141 83 G HA2 -0.242 4.203 3.960 0.809 0.000 0.242 83 G HA3 -0.242 4.203 3.960 0.809 0.000 0.242 83 G C 0.354 175.294 174.900 0.065 0.000 0.982 83 G CA -0.365 44.751 45.100 0.027 0.000 0.662 83 G HN 0.523 nan 8.290 nan 0.000 0.527 84 G N -0.418 108.443 108.800 0.103 0.000 2.353 84 G HA2 0.454 4.900 3.960 0.809 0.000 0.239 84 G HA3 0.454 4.900 3.960 0.809 0.000 0.239 84 G C 0.575 175.568 174.900 0.155 0.000 1.295 84 G CA 0.495 45.636 45.100 0.068 0.000 0.884 84 G HN 0.489 nan 8.290 nan 0.000 0.537 85 E N 1.034 121.283 120.200 0.080 0.000 2.514 85 E HA 0.035 4.870 4.350 0.809 0.000 0.215 85 E C -0.367 176.284 176.600 0.085 0.000 0.946 85 E CA -0.297 56.171 56.400 0.113 0.000 1.038 85 E CB 0.642 30.378 29.700 0.060 0.000 1.069 85 E HN 0.551 nan 8.360 nan 0.000 0.503 86 D N 2.390 122.792 120.400 0.003 0.000 2.372 86 D HA 0.005 5.131 4.640 0.809 0.000 0.243 86 D C -0.057 176.210 176.300 -0.056 0.000 1.121 86 D CA 0.165 54.148 54.000 -0.028 0.000 0.898 86 D CB 0.752 41.517 40.800 -0.059 0.000 1.202 86 D HN -0.024 nan 8.370 nan 0.000 0.428 87 E N 1.234 121.420 120.200 -0.024 0.000 2.413 87 E HA 0.176 5.011 4.350 0.809 0.000 0.263 87 E C -1.210 175.314 176.600 -0.127 0.000 1.015 87 E CA -0.437 55.949 56.400 -0.024 0.000 0.916 87 E CB 0.545 30.232 29.700 -0.022 0.000 0.947 87 E HN 0.239 nan 8.360 nan 0.000 0.440 88 L N 3.576 124.718 121.223 -0.136 0.000 2.362 88 L HA 0.436 5.261 4.340 0.809 0.000 0.275 88 L C -1.157 175.569 176.870 -0.239 0.000 0.998 88 L CA -0.180 54.520 54.840 -0.234 0.000 0.820 88 L CB 2.281 44.157 42.059 -0.305 0.000 1.270 88 L HN 0.450 nan 8.230 nan 0.000 0.415 89 T N 4.229 118.560 114.554 -0.372 0.000 2.792 89 T HA 0.645 5.481 4.350 0.809 0.000 0.280 89 T C -0.799 173.497 174.700 -0.673 0.000 0.990 89 T CA -0.431 61.346 62.100 -0.539 0.000 0.960 89 T CB 1.548 70.016 68.868 -0.668 0.000 0.939 89 T HN 0.360 nan 8.240 nan 0.000 0.439 90 V N 4.188 123.726 119.914 -0.625 0.000 2.417 90 V HA 0.469 5.074 4.120 0.809 0.000 0.291 90 V C -1.205 174.532 176.094 -0.596 0.000 1.024 90 V CA -0.896 61.099 62.300 -0.510 0.000 0.861 90 V CB 0.709 32.371 31.823 -0.269 0.000 0.985 90 V HN 0.797 nan 8.190 nan 0.000 0.436 91 Y N 2.558 122.587 120.300 -0.451 0.000 2.377 91 Y HA 0.867 5.902 4.550 0.808 0.000 0.339 91 Y C 0.679 176.519 175.900 -0.101 0.000 1.011 91 Y CA -0.465 57.471 58.100 -0.272 0.000 1.093 91 Y CB 2.320 40.596 38.460 -0.306 0.000 1.201 91 Y HN 0.823 nan 8.280 nan 0.000 0.455 92 G N 2.303 111.174 108.800 0.118 0.000 2.506 92 G HA2 0.473 4.918 3.960 0.809 0.000 0.292 92 G HA3 0.473 4.918 3.960 0.809 0.000 0.292 92 G C -3.405 171.564 174.900 0.115 0.000 1.425 92 G CA -1.493 43.691 45.100 0.140 0.000 0.788 92 G HN 0.248 nan 8.290 nan 0.000 0.490 93 P HA 0.176 nan 4.420 nan 0.000 0.272 93 P C -0.281 177.107 177.300 0.146 0.000 1.240 93 P CA -0.247 63.013 63.100 0.267 0.000 0.791 93 P CB 0.912 32.832 31.700 0.366 0.000 0.978 94 K N 0.275 120.756 120.400 0.136 0.000 2.550 94 K HA 0.128 4.934 4.320 0.809 0.000 0.280 94 K C 1.196 177.839 176.600 0.071 0.000 0.987 94 K CA 1.433 57.771 56.287 0.085 0.000 1.048 94 K CB -0.737 31.808 32.500 0.075 0.000 0.879 94 K HN 0.814 nan 8.250 nan 0.000 0.491 95 G N 3.740 112.579 108.800 0.066 0.000 2.278 95 G HA2 -0.234 4.211 3.960 0.809 0.000 0.210 95 G HA3 -0.234 4.211 3.960 0.809 0.000 0.210 95 G C 0.665 175.630 174.900 0.108 0.000 1.000 95 G CA 0.037 45.181 45.100 0.074 0.000 0.635 95 G HN 0.586 nan 8.290 nan 0.000 0.495 96 I N 1.867 122.496 120.570 0.098 0.000 2.286 96 I HA -0.020 4.635 4.170 0.809 0.000 0.248 96 I C 2.437 178.628 176.117 0.124 0.000 1.115 96 I CA 2.723 64.100 61.300 0.128 0.000 1.392 96 I CB -0.574 37.474 38.000 0.081 0.000 1.065 96 I HN 0.474 nan 8.210 nan 0.000 0.418 97 K N 0.642 121.081 120.400 0.064 0.000 2.026 97 K HA -0.148 4.657 4.320 0.809 0.000 0.208 97 K C 2.134 178.758 176.600 0.041 0.000 1.048 97 K CA 1.559 57.862 56.287 0.028 0.000 0.929 97 K CB -0.112 32.392 32.500 0.006 0.000 0.713 97 K HN 0.280 nan 8.250 nan 0.000 0.439 98 A N 0.790 123.652 122.820 0.070 0.000 1.902 98 A HA -0.174 4.631 4.320 0.809 0.000 0.217 98 A C 2.008 179.658 177.584 0.110 0.000 1.181 98 A CA 1.431 53.512 52.037 0.074 0.000 0.623 98 A CB -0.853 18.197 19.000 0.084 0.000 0.818 98 A HN 0.532 nan 8.150 nan 0.000 0.443 99 F N 0.796 120.758 119.950 0.018 0.000 2.069 99 F HA -0.170 4.844 4.527 0.813 0.000 0.298 99 F C 2.002 177.814 175.800 0.020 0.000 1.113 99 F CA 1.699 59.720 58.000 0.034 0.000 1.214 99 F CB -0.477 38.555 39.000 0.052 0.000 0.978 99 F HN 0.191 nan 8.300 nan 0.000 0.474 100 I N 0.255 120.714 120.570 -0.186 0.000 2.179 100 I HA -0.271 4.385 4.170 0.809 0.000 0.242 100 I C 2.372 178.357 176.117 -0.220 0.000 1.088 100 I CA 1.679 62.805 61.300 -0.290 0.000 1.357 100 I CB -0.664 37.266 38.000 -0.116 0.000 1.051 100 I HN 0.210 nan 8.210 nan 0.000 0.409 101 E N 0.363 120.490 120.200 -0.122 0.000 2.085 101 E HA -0.194 4.641 4.350 0.809 0.000 0.194 101 E C 2.173 178.708 176.600 -0.108 0.000 0.994 101 E CA 1.893 58.233 56.400 -0.099 0.000 0.801 101 E CB -0.262 29.404 29.700 -0.057 0.000 0.743 101 E HN 0.482 nan 8.360 nan 0.000 0.453 102 T N 0.881 115.375 114.554 -0.100 0.000 2.708 102 T HA -0.122 4.714 4.350 0.809 0.000 0.266 102 T C 2.192 176.813 174.700 -0.132 0.000 1.037 102 T CA 1.390 63.439 62.100 -0.085 0.000 1.146 102 T CB -0.198 68.648 68.868 -0.037 0.000 0.865 102 T HN 0.058 nan 8.240 nan 0.000 0.435 103 S N 1.430 116.994 115.700 -0.226 0.000 2.370 103 S HA -0.014 4.941 4.470 0.809 0.000 0.226 103 S C 2.015 176.501 174.600 -0.189 0.000 1.033 103 S CA 1.012 59.062 58.200 -0.251 0.000 1.011 103 S CB -0.455 62.480 63.200 -0.442 0.000 0.852 103 S HN 0.371 nan 8.310 nan 0.000 0.457 104 L N 0.658 121.769 121.223 -0.186 0.000 2.179 104 L HA 0.017 4.842 4.340 0.809 0.000 0.208 104 L C 2.746 179.518 176.870 -0.163 0.000 1.096 104 L CA 0.902 55.641 54.840 -0.169 0.000 0.779 104 L CB -0.656 41.305 42.059 -0.163 0.000 0.922 104 L HN 0.312 nan 8.230 nan 0.000 0.443 105 A N 0.479 123.219 122.820 -0.132 0.000 1.873 105 A HA -0.145 4.660 4.320 0.809 0.000 0.215 105 A C 2.289 179.814 177.584 -0.098 0.000 1.186 105 A CA 1.737 53.710 52.037 -0.108 0.000 0.616 105 A CB -0.880 18.077 19.000 -0.072 0.000 0.823 105 A HN 0.277 nan 8.150 nan 0.000 0.442 106 V N -1.640 118.221 119.914 -0.088 0.000 2.720 106 V HA -0.125 4.480 4.120 0.809 0.000 0.256 106 V C 1.999 178.047 176.094 -0.077 0.000 1.082 106 V CA 2.282 64.540 62.300 -0.070 0.000 1.101 106 V CB -1.812 29.976 31.823 -0.059 0.000 0.693 106 V HN 0.689 nan 8.190 nan 0.000 0.479 107 T N -3.512 110.981 114.554 -0.101 0.000 3.105 107 T HA 0.243 5.078 4.350 0.809 0.000 0.253 107 T C 0.720 175.341 174.700 -0.132 0.000 1.047 107 T CA 0.031 62.072 62.100 -0.099 0.000 0.944 107 T CB -0.486 68.323 68.868 -0.099 0.000 1.016 107 T HN 0.586 nan 8.240 nan 0.000 0.544 108 K N 1.428 121.727 120.400 -0.168 0.000 3.148 108 K HA -0.129 4.676 4.320 0.809 0.000 0.267 108 K C -0.658 175.652 176.600 -0.482 0.000 0.996 108 K CA 0.524 56.648 56.287 -0.271 0.000 0.737 108 K CB -2.272 30.149 32.500 -0.131 0.000 1.308 108 K HN 0.441 nan 8.250 nan 0.000 0.470 109 T N 1.459 115.762 114.554 -0.417 0.000 2.749 109 T HA 0.154 4.989 4.350 0.809 0.000 0.295 109 T C -0.151 174.253 174.700 -0.494 0.000 0.936 109 T CA -0.418 61.463 62.100 -0.365 0.000 1.060 109 T CB 0.397 69.145 68.868 -0.201 0.000 0.904 109 T HN 0.145 nan 8.240 nan 0.000 0.500 110 H N 3.791 122.811 119.070 -0.083 0.000 2.638 110 H HA 0.280 5.322 4.556 0.809 0.000 0.303 110 H C -0.293 174.943 175.328 -0.154 0.000 1.034 110 H CA -0.952 55.030 56.048 -0.109 0.000 1.225 110 H CB 0.719 30.431 29.762 -0.083 0.000 1.394 110 H HN 0.260 nan 8.280 nan 0.000 0.477 111 L N 2.666 123.791 121.223 -0.163 0.000 2.456 111 L HA -0.024 4.802 4.340 0.809 0.000 0.272 111 L C 1.855 178.528 176.870 -0.328 0.000 1.189 111 L CA 0.444 55.051 54.840 -0.388 0.000 0.846 111 L CB 0.635 42.256 42.059 -0.730 0.000 1.111 111 L HN 0.662 nan 8.230 nan 0.000 0.475 112 T N -0.644 113.735 114.554 -0.291 0.000 3.148 112 T HA 0.087 4.922 4.350 0.809 0.000 0.253 112 T C 0.019 174.698 174.700 -0.035 0.000 1.134 112 T CA 0.230 62.270 62.100 -0.100 0.000 1.051 112 T CB -0.540 68.335 68.868 0.011 0.000 0.959 112 T HN 0.418 nan 8.240 nan 0.000 0.525 113 Y N -0.930 119.359 120.300 -0.018 0.000 2.605 113 Y HA 0.792 5.827 4.550 0.808 0.000 0.343 113 Y C -3.196 172.682 175.900 -0.036 0.000 1.036 113 Y CA -3.906 54.178 58.100 -0.027 0.000 1.065 113 Y CB 0.333 38.773 38.460 -0.032 0.000 1.288 113 Y HN -0.252 nan 8.280 nan 0.000 0.481 114 P HA 0.271 nan 4.420 nan 0.000 0.280 114 P C -1.370 176.019 177.300 0.149 0.000 1.244 114 P CA -0.094 63.049 63.100 0.073 0.000 0.784 114 P CB 2.115 33.840 31.700 0.042 0.000 0.913 115 L N 2.972 124.220 121.223 0.041 0.000 2.333 115 L HA 0.719 5.545 4.340 0.809 0.000 0.280 115 L C -0.884 175.951 176.870 -0.058 0.000 1.004 115 L CA -0.725 54.135 54.840 0.032 0.000 0.820 115 L CB 1.450 43.516 42.059 0.011 0.000 1.247 115 L HN 0.485 nan 8.230 nan 0.000 0.416 116 A N 6.341 129.090 122.820 -0.118 0.000 2.318 116 A HA 0.819 5.624 4.320 0.809 0.000 0.324 116 A C -0.850 176.582 177.584 -0.252 0.000 1.170 116 A CA -0.466 51.468 52.037 -0.171 0.000 0.810 116 A CB 0.622 19.505 19.000 -0.195 0.000 1.198 116 A HN 0.689 nan 8.150 nan 0.000 0.484 117 I N 2.394 122.836 120.570 -0.213 0.000 2.418 117 I HA 0.271 4.927 4.170 0.809 0.000 0.287 117 I C -0.606 175.377 176.117 -0.223 0.000 1.008 117 I CA -0.497 60.665 61.300 -0.229 0.000 1.104 117 I CB 1.885 39.806 38.000 -0.131 0.000 1.264 117 I HN 0.543 nan 8.210 nan 0.000 0.438 118 Q N 6.280 125.893 119.800 -0.311 0.000 2.394 118 Q HA 0.330 5.155 4.340 0.809 0.000 0.259 118 Q C -0.788 175.174 176.000 -0.064 0.000 1.021 118 Q CA -0.376 55.314 55.803 -0.188 0.000 0.805 118 Q CB 1.933 30.524 28.738 -0.244 0.000 1.226 118 Q HN 0.573 nan 8.270 nan 0.000 0.476 119 E N 3.604 123.790 120.200 -0.024 0.000 2.070 119 E HA 0.186 5.021 4.350 0.809 0.000 0.282 119 E C 0.522 177.129 176.600 0.012 0.000 1.104 119 E CA -0.176 56.231 56.400 0.012 0.000 0.876 119 E CB 0.666 30.379 29.700 0.023 0.000 1.055 119 E HN 0.532 nan 8.360 nan 0.000 0.401 120 I N -0.455 120.102 120.570 -0.022 0.000 3.156 120 I HA 0.423 5.079 4.170 0.809 0.000 0.306 120 I C 0.126 176.139 176.117 -0.174 0.000 1.048 120 I CA -0.519 60.715 61.300 -0.110 0.000 1.207 120 I CB 0.949 38.819 38.000 -0.218 0.000 1.456 120 I HN 0.384 nan 8.210 nan 0.000 0.616 121 E N 0.876 120.966 120.200 -0.183 0.000 2.408 121 E HA 0.223 5.058 4.350 0.809 0.000 0.275 121 E C -1.344 175.223 176.600 -0.055 0.000 0.935 121 E CA -0.861 55.522 56.400 -0.028 0.000 0.775 121 E CB 1.952 31.679 29.700 0.045 0.000 1.277 121 E HN 0.711 nan 8.360 nan 0.000 0.455 122 E N 0.739 121.041 120.200 0.169 0.000 2.502 122 E HA 0.301 5.136 4.350 0.809 0.000 0.261 122 E C 0.068 176.707 176.600 0.065 0.000 0.974 122 E CA 1.321 57.817 56.400 0.161 0.000 0.936 122 E CB 0.345 30.162 29.700 0.195 0.000 0.926 122 E HN 0.730 nan 8.360 nan 0.000 0.459 123 G N 2.928 111.758 108.800 0.049 0.000 2.318 123 G HA2 -0.139 4.306 3.960 0.809 0.000 0.367 123 G HA3 -0.139 4.306 3.960 0.809 0.000 0.367 123 G C -0.690 174.237 174.900 0.046 0.000 1.260 123 G CA -0.526 44.600 45.100 0.044 0.000 1.055 123 G HN 0.608 nan 8.290 nan 0.000 0.484 124 I N 1.772 122.371 120.570 0.048 0.000 2.452 124 I HA 0.253 4.909 4.170 0.809 0.000 0.287 124 I C 1.877 178.039 176.117 0.075 0.000 1.079 124 I CA 0.241 61.575 61.300 0.057 0.000 1.387 124 I CB 1.293 39.316 38.000 0.038 0.000 1.404 124 I HN 0.719 nan 8.210 nan 0.000 0.522 125 V N 4.588 124.565 119.914 0.105 0.000 3.263 125 V HA 0.291 4.896 4.120 0.809 0.000 0.248 125 V C 0.082 176.312 176.094 0.228 0.000 1.145 125 V CA 0.368 62.757 62.300 0.149 0.000 1.107 125 V CB 0.171 32.084 31.823 0.150 0.000 0.797 125 V HN 0.576 nan 8.190 nan 0.000 0.467 126 F N 0.654 120.610 119.950 0.010 0.000 2.628 126 F HA 0.763 5.775 4.527 0.809 0.000 0.309 126 F C -1.126 174.727 175.800 0.089 0.000 1.108 126 F CA -0.847 57.177 58.000 0.040 0.000 0.971 126 F CB 1.830 40.783 39.000 -0.078 0.000 1.279 126 F HN 0.184 nan 8.300 nan 0.000 0.441 127 E N 4.333 123.875 120.200 -1.097 0.000 2.347 127 E HA 0.382 5.218 4.350 0.809 0.000 0.285 127 E C -2.218 173.913 176.600 -0.782 0.000 0.925 127 E CA -0.615 55.317 56.400 -0.780 0.000 0.779 127 E CB 1.851 31.389 29.700 -0.270 0.000 1.233 127 E HN 0.720 nan 8.360 nan 0.000 0.414 128 D N 2.039 122.160 120.400 -0.465 0.000 2.781 128 D HA 0.213 5.338 4.640 0.809 0.000 0.295 128 D C 0.126 176.416 176.300 -0.017 0.000 1.143 128 D CA -0.428 53.487 54.000 -0.141 0.000 1.076 128 D CB 0.258 41.116 40.800 0.096 0.000 1.444 128 D HN 0.273 nan 8.370 nan 0.000 0.567 129 D N -0.855 119.566 120.400 0.036 0.000 2.378 129 D HA -0.105 5.021 4.640 0.809 0.000 0.222 129 D C 1.082 177.389 176.300 0.011 0.000 0.980 129 D CA 0.875 54.887 54.000 0.020 0.000 0.907 129 D CB 0.387 41.203 40.800 0.027 0.000 0.899 129 D HN 0.496 nan 8.370 nan 0.000 0.527 130 Q N -1.363 118.475 119.800 0.063 0.000 2.391 130 Q HA 0.099 4.925 4.340 0.809 0.000 0.243 130 Q C -0.380 175.481 176.000 -0.231 0.000 0.874 130 Q CA 0.150 55.928 55.803 -0.042 0.000 0.950 130 Q CB 0.800 29.593 28.738 0.092 0.000 1.103 130 Q HN 0.016 nan 8.270 nan 0.000 0.544 131 F N -0.108 119.928 119.950 0.143 0.000 2.613 131 F HA 0.479 5.492 4.527 0.809 0.000 0.314 131 F C -0.946 174.912 175.800 0.095 0.000 1.075 131 F CA -1.155 56.959 58.000 0.190 0.000 0.945 131 F CB 1.965 41.233 39.000 0.446 0.000 1.310 131 F HN -0.098 nan 8.300 nan 0.000 0.467 132 I N 2.593 123.361 120.570 0.331 0.000 2.500 132 I HA 0.619 5.274 4.170 0.809 0.000 0.286 132 I C -1.736 174.520 176.117 0.233 0.000 1.063 132 I CA -0.572 60.828 61.300 0.166 0.000 1.062 132 I CB 1.381 39.428 38.000 0.078 0.000 1.223 132 I HN 0.239 nan 8.210 nan 0.000 0.435 133 V N 6.610 126.653 119.914 0.215 0.000 2.384 133 V HA 0.665 5.271 4.120 0.809 0.000 0.287 133 V C 0.081 176.243 176.094 0.114 0.000 1.020 133 V CA -0.323 62.068 62.300 0.152 0.000 0.850 133 V CB 1.666 33.506 31.823 0.029 0.000 0.987 133 V HN 0.820 nan 8.190 nan 0.000 0.436 134 T N 1.954 116.585 114.554 0.127 0.000 2.887 134 T HA 0.892 5.727 4.350 0.809 0.000 0.288 134 T C -0.369 174.425 174.700 0.158 0.000 1.021 134 T CA -0.652 61.520 62.100 0.120 0.000 1.000 134 T CB 2.118 71.037 68.868 0.085 0.000 1.034 134 T HN 0.941 nan 8.240 nan 0.000 0.467 135 A N 1.542 124.415 122.820 0.089 0.000 2.355 135 A HA 0.882 5.687 4.320 0.809 0.000 0.324 135 A C -0.675 176.929 177.584 0.033 0.000 1.117 135 A CA -0.913 51.101 52.037 -0.038 0.000 0.785 135 A CB 1.779 20.632 19.000 -0.245 0.000 1.254 135 A HN 1.167 nan 8.150 nan 0.000 0.453 136 V N 1.531 121.483 119.914 0.064 0.000 2.789 136 V HA 0.570 5.175 4.120 0.809 0.000 0.311 136 V C -0.024 176.147 176.094 0.128 0.000 1.073 136 V CA -0.458 61.906 62.300 0.105 0.000 0.921 136 V CB 2.435 34.284 31.823 0.043 0.000 1.009 136 V HN 0.987 nan 8.190 nan 0.000 0.426 137 S N 4.360 120.100 115.700 0.066 0.000 2.533 137 S HA 0.446 5.402 4.470 0.809 0.000 0.282 137 S C 0.017 174.534 174.600 -0.140 0.000 1.304 137 S CA -0.043 58.066 58.200 -0.152 0.000 1.063 137 S CB 0.944 64.054 63.200 -0.149 0.000 0.881 137 S HN 1.028 nan 8.310 nan 0.000 0.493 138 V N 1.433 121.220 119.914 -0.211 0.000 3.352 138 V HA 0.651 5.257 4.120 0.809 0.000 0.299 138 V C -0.312 175.705 176.094 -0.128 0.000 1.228 138 V CA -1.077 61.139 62.300 -0.140 0.000 1.017 138 V CB 0.759 32.491 31.823 -0.151 0.000 1.237 138 V HN 0.715 nan 8.190 nan 0.000 0.472 139 I N 0.928 121.461 120.570 -0.062 0.000 2.388 139 I HA 0.471 5.126 4.170 0.809 0.000 0.281 139 I C -0.183 175.991 176.117 0.094 0.000 1.046 139 I CA 0.040 61.344 61.300 0.006 0.000 1.187 139 I CB 0.499 38.528 38.000 0.049 0.000 1.351 139 I HN 0.837 nan 8.210 nan 0.000 0.472 140 H N 3.953 122.913 119.070 -0.184 0.000 3.297 140 H HA 0.312 5.351 4.556 0.804 0.000 0.254 140 H C 0.864 175.711 175.328 -0.802 0.000 1.192 140 H CA 0.229 56.073 56.048 -0.339 0.000 1.058 140 H CB 0.686 30.166 29.762 -0.469 0.000 1.777 140 H HN 0.714 nan 8.280 nan 0.000 0.696 141 G N 0.427 108.701 108.800 -0.876 0.000 5.426 141 G HA2 -0.360 4.085 3.960 0.809 0.000 0.297 141 G HA3 -0.360 4.085 3.960 0.809 0.000 0.297 141 G C 0.478 175.056 174.900 -0.538 0.000 1.422 141 G CA 0.652 45.159 45.100 -0.987 0.000 0.938 141 G HN 0.826 nan 8.290 nan 0.000 0.754 142 V N 0.442 120.033 119.914 -0.539 0.000 3.237 142 V HA 0.560 5.165 4.120 0.809 0.000 0.305 142 V C 0.836 176.742 176.094 -0.312 0.000 1.096 142 V CA 0.481 62.572 62.300 -0.349 0.000 1.130 142 V CB 1.123 32.724 31.823 -0.370 0.000 1.048 142 V HN 0.886 nan 8.190 nan 0.000 0.484 143 E N 1.485 121.539 120.200 -0.243 0.000 2.415 143 E HA 0.439 5.275 4.350 0.809 0.000 0.260 143 E C -0.122 176.259 176.600 -0.365 0.000 1.016 143 E CA 0.283 56.502 56.400 -0.300 0.000 0.924 143 E CB 0.213 29.801 29.700 -0.186 0.000 0.961 143 E HN 1.146 nan 8.360 nan 0.000 0.459 144 A N 4.575 127.057 122.820 -0.563 0.000 2.475 144 A HA 0.706 5.511 4.320 0.809 0.000 0.301 144 A C -1.573 175.557 177.584 -0.757 0.000 1.059 144 A CA -0.702 51.040 52.037 -0.492 0.000 0.710 144 A CB 0.886 19.653 19.000 -0.388 0.000 1.288 144 A HN 0.555 nan 8.150 nan 0.000 0.408 145 F N 0.069 119.907 119.950 -0.186 0.000 2.603 145 F HA 0.718 5.732 4.527 0.812 0.000 0.317 145 F C 0.809 176.406 175.800 -0.337 0.000 1.066 145 F CA -0.371 57.458 58.000 -0.286 0.000 0.941 145 F CB 2.616 41.364 39.000 -0.420 0.000 1.291 145 F HN 0.794 nan 8.300 nan 0.000 0.472 146 G N 0.116 108.843 108.800 -0.122 0.000 2.453 146 G HA2 0.623 5.069 3.960 0.809 0.000 0.323 146 G HA3 0.623 5.069 3.960 0.809 0.000 0.323 146 G C -2.320 172.480 174.900 -0.166 0.000 1.198 146 G CA -0.487 44.559 45.100 -0.090 0.000 0.959 146 G HN 0.422 nan 8.290 nan 0.000 0.482 147 Y N -0.560 119.832 120.300 0.154 0.000 2.499 147 Y HA 0.645 5.680 4.550 0.809 0.000 0.347 147 Y C 0.368 176.324 175.900 0.092 0.000 0.987 147 Y CA -0.938 57.234 58.100 0.119 0.000 1.044 147 Y CB 2.651 41.194 38.460 0.138 0.000 1.245 147 Y HN 0.565 nan 8.280 nan 0.000 0.461 148 R N 1.746 122.385 120.500 0.232 0.000 2.439 148 R HA 0.746 5.572 4.340 0.809 0.000 0.310 148 R C -2.193 174.183 176.300 0.126 0.000 0.955 148 R CA -0.609 55.564 56.100 0.123 0.000 0.853 148 R CB 1.201 31.549 30.300 0.080 0.000 1.171 148 R HN 0.570 nan 8.270 nan 0.000 0.449 149 V N 4.764 124.743 119.914 0.108 0.000 2.333 149 V HA 0.225 4.830 4.120 0.809 0.000 0.274 149 V C -0.449 175.773 176.094 0.213 0.000 1.028 149 V CA -0.506 61.906 62.300 0.186 0.000 0.851 149 V CB 1.167 33.101 31.823 0.186 0.000 1.000 149 V HN 0.690 nan 8.190 nan 0.000 0.456 150 Q N 3.757 123.715 119.800 0.263 0.000 2.368 150 Q HA 0.310 5.135 4.340 0.809 0.000 0.263 150 Q C -0.254 175.862 176.000 0.192 0.000 1.009 150 Q CA -0.167 55.747 55.803 0.185 0.000 0.818 150 Q CB 1.301 30.102 28.738 0.106 0.000 1.239 150 Q HN 0.803 nan 8.270 nan 0.000 0.464 151 E N 3.597 123.827 120.200 0.050 0.000 2.290 151 E HA 0.130 4.966 4.350 0.809 0.000 0.277 151 E C -0.682 175.771 176.600 -0.246 0.000 1.035 151 E CA -0.279 55.888 56.400 -0.389 0.000 0.873 151 E CB 0.652 30.147 29.700 -0.342 0.000 1.029 151 E HN 0.475 nan 8.360 nan 0.000 0.419 152 K N 3.290 123.518 120.400 -0.286 0.000 2.219 152 K HA 0.098 4.903 4.320 0.809 0.000 0.258 152 K C -0.352 176.166 176.600 -0.137 0.000 1.008 152 K CA -0.522 55.674 56.287 -0.152 0.000 0.928 152 K CB 0.456 32.884 32.500 -0.121 0.000 0.983 152 K HN 0.507 nan 8.250 nan 0.000 0.484 153 D N 1.338 121.688 120.400 -0.084 0.000 2.341 153 D HA 0.174 5.299 4.640 0.809 0.000 0.245 153 D C -0.328 175.935 176.300 -0.063 0.000 1.106 153 D CA -0.145 53.815 54.000 -0.066 0.000 0.905 153 D CB 1.268 42.042 40.800 -0.043 0.000 1.202 153 D HN 0.250 nan 8.370 nan 0.000 0.426 154 V N -1.022 118.859 119.914 -0.055 0.000 2.876 154 V HA 0.635 5.240 4.120 0.809 0.000 0.312 154 V C -2.880 173.195 176.094 -0.031 0.000 1.085 154 V CA -2.355 59.918 62.300 -0.045 0.000 0.945 154 V CB 1.948 33.740 31.823 -0.052 0.000 1.017 154 V HN 0.239 nan 8.190 nan 0.000 0.428 155 P HA 0.354 nan 4.420 nan 0.000 0.274 155 P C 0.540 177.830 177.300 -0.016 0.000 1.231 155 P CA 0.541 63.630 63.100 -0.018 0.000 0.790 155 P CB 0.636 32.327 31.700 -0.014 0.000 0.951 156 G N 1.180 109.972 108.800 -0.013 0.000 2.750 156 G HA2 0.354 4.800 3.960 0.809 0.000 0.250 156 G HA3 0.354 4.800 3.960 0.809 0.000 0.250 156 G C -0.244 174.651 174.900 -0.009 0.000 1.230 156 G CA -0.217 44.876 45.100 -0.011 0.000 0.883 156 G HN 0.581 nan 8.290 nan 0.000 0.573 157 S N -0.828 114.868 115.700 -0.007 0.000 2.621 157 S HA 0.658 5.613 4.470 0.809 0.000 0.302 157 S C 0.266 174.863 174.600 -0.004 0.000 1.093 157 S CA -0.958 57.239 58.200 -0.005 0.000 1.017 157 S CB 1.456 64.653 63.200 -0.005 0.000 1.077 157 S HN 0.502 nan 8.310 nan 0.000 0.517 198 E N 1.288 121.486 120.200 -0.004 0.000 2.318 198 E HA 0.406 5.242 4.350 0.809 0.000 0.265 198 E C -2.371 174.225 176.600 -0.007 0.000 1.069 198 E CA -1.646 54.751 56.400 -0.005 0.000 0.893 198 E CB 0.881 30.578 29.700 -0.006 0.000 1.076 198 E HN 0.238 nan 8.360 nan 0.000 0.414 199 P HA 0.150 nan 4.420 nan 0.000 0.271 199 P C -2.370 174.923 177.300 -0.011 0.000 1.218 199 P CA -0.856 62.239 63.100 -0.008 0.000 0.780 199 P CB -0.188 31.508 31.700 -0.007 0.000 0.901 200 P HA 0.094 nan 4.420 nan 0.000 0.270 200 P C -0.716 176.573 177.300 -0.018 0.000 1.227 200 P CA 0.216 63.307 63.100 -0.016 0.000 0.788 200 P CB 0.463 32.154 31.700 -0.015 0.000 0.926 201 K N 1.284 121.670 120.400 -0.025 0.000 2.358 201 K HA 0.327 5.133 4.320 0.809 0.000 0.260 201 K C -0.266 176.312 176.600 -0.036 0.000 0.956 201 K CA -0.794 55.475 56.287 -0.029 0.000 0.834 201 K CB 1.825 34.304 32.500 -0.035 0.000 1.102 201 K HN 0.250 nan 8.250 nan 0.000 0.431 202 K N 1.763 122.145 120.400 -0.030 0.000 2.276 202 K HA 0.172 4.977 4.320 0.809 0.000 0.285 202 K C 0.048 176.623 176.600 -0.042 0.000 1.062 202 K CA -0.353 55.915 56.287 -0.032 0.000 0.918 202 K CB 0.834 33.322 32.500 -0.020 0.000 1.055 202 K HN 0.823 nan 8.250 nan 0.000 0.477 203 G N 4.041 112.807 108.800 -0.057 0.000 2.340 203 G HA2 0.004 4.449 3.960 0.809 0.000 0.245 203 G HA3 0.004 4.449 3.960 0.809 0.000 0.245 203 G C -0.257 174.618 174.900 -0.042 0.000 1.294 203 G CA -0.302 44.751 45.100 -0.077 0.000 0.896 203 G HN 0.657 nan 8.290 nan 0.000 0.522 204 R N 0.390 120.871 120.500 -0.031 0.000 2.637 204 R HA 0.513 5.338 4.340 0.809 0.000 0.269 204 R C 0.395 176.708 176.300 0.022 0.000 1.089 204 R CA 0.049 56.148 56.100 -0.001 0.000 1.177 204 R CB 0.929 31.235 30.300 0.009 0.000 1.091 204 R HN 0.681 nan 8.270 nan 0.000 0.540 205 S N -0.596 115.112 115.700 0.013 0.000 2.540 205 S HA 0.607 5.562 4.470 0.809 0.000 0.275 205 S C -1.032 173.544 174.600 -0.040 0.000 1.123 205 S CA -0.918 57.291 58.200 0.015 0.000 0.907 205 S CB 1.883 65.088 63.200 0.010 0.000 1.081 205 S HN 0.208 nan 8.310 nan 0.000 0.476 206 V N 2.135 122.002 119.914 -0.077 0.000 2.709 206 V HA 0.654 5.259 4.120 0.809 0.000 0.308 206 V C -0.810 175.093 176.094 -0.318 0.000 1.062 206 V CA -0.650 61.503 62.300 -0.246 0.000 0.901 206 V CB 1.921 33.548 31.823 -0.326 0.000 1.003 206 V HN 0.886 nan 8.190 nan 0.000 0.425 207 V N 4.666 124.334 119.914 -0.410 0.000 2.495 207 V HA 0.582 5.188 4.120 0.809 0.000 0.298 207 V C -1.014 174.792 176.094 -0.479 0.000 1.031 207 V CA -0.490 61.635 62.300 -0.291 0.000 0.871 207 V CB 1.759 33.504 31.823 -0.129 0.000 0.988 207 V HN 0.693 nan 8.190 nan 0.000 0.432 208 F N 2.446 122.341 119.950 -0.092 0.000 2.449 208 F HA 0.349 5.360 4.527 0.807 0.000 0.342 208 F C 1.386 177.166 175.800 -0.034 0.000 1.127 208 F CA -0.404 57.561 58.000 -0.058 0.000 0.975 208 F CB 2.208 41.178 39.000 -0.050 0.000 1.146 208 F HN 0.567 nan 8.300 nan 0.000 0.444 209 S N 1.710 117.426 115.700 0.027 0.000 2.414 209 S HA 0.340 5.296 4.470 0.809 0.000 0.227 209 S C 1.297 175.827 174.600 -0.117 0.000 1.022 209 S CA 0.398 58.505 58.200 -0.156 0.000 0.958 209 S CB -0.601 62.230 63.200 -0.614 0.000 0.797 209 S HN 1.293 nan 8.310 nan 0.000 0.493 210 G N 1.327 110.125 108.800 -0.003 0.000 2.562 210 G HA2 -0.187 4.258 3.960 0.809 0.000 0.250 210 G HA3 -0.187 4.258 3.960 0.809 0.000 0.250 210 G C -1.240 173.516 174.900 -0.240 0.000 1.269 210 G CA 0.042 45.130 45.100 -0.019 0.000 0.919 210 G HN 0.491 nan 8.290 nan 0.000 0.574 211 D N 0.684 120.776 120.400 -0.512 0.000 2.225 211 D HA 0.716 5.842 4.640 0.809 0.000 0.248 211 D C 0.538 176.415 176.300 -0.706 0.000 1.096 211 D CA 1.199 54.741 54.000 -0.763 0.000 0.863 211 D CB 1.586 41.504 40.800 -1.471 0.000 1.156 211 D HN 0.785 nan 8.370 nan 0.000 0.450 212 T N 0.703 115.079 114.554 -0.297 0.000 2.800 212 T HA 0.269 5.104 4.350 0.809 0.000 0.327 212 T C -1.181 173.570 174.700 0.084 0.000 1.838 212 T CA -0.760 61.289 62.100 -0.085 0.000 1.024 212 T CB 0.601 69.393 68.868 -0.127 0.000 1.755 212 T HN 0.279 nan 8.240 nan 0.000 0.507 213 R N 1.036 121.604 120.500 0.113 0.000 2.543 213 R HA 0.619 5.444 4.340 0.809 0.000 0.268 213 R C -0.095 176.280 176.300 0.126 0.000 1.067 213 R CA -0.772 55.404 56.100 0.126 0.000 1.142 213 R CB 0.643 30.981 30.300 0.063 0.000 1.110 213 R HN 0.505 nan 8.270 nan 0.000 0.549 214 V N 1.591 121.585 119.914 0.134 0.000 2.625 214 V HA -0.089 4.516 4.120 0.809 0.000 0.305 214 V C 0.503 176.649 176.094 0.085 0.000 1.055 214 V CA 0.800 63.169 62.300 0.115 0.000 1.209 214 V CB 0.638 32.504 31.823 0.071 0.000 0.877 214 V HN 0.661 nan 8.190 nan 0.000 0.489 215 S N 2.627 118.378 115.700 0.086 0.000 2.500 215 S HA 0.373 5.328 4.470 0.809 0.000 0.301 215 S C 0.555 175.177 174.600 0.038 0.000 1.092 215 S CA -0.818 57.412 58.200 0.050 0.000 1.030 215 S CB 1.668 64.886 63.200 0.031 0.000 1.031 215 S HN 0.771 nan 8.310 nan 0.000 0.483 216 D N 3.316 123.731 120.400 0.024 0.000 2.137 216 D HA 0.008 5.133 4.640 0.809 0.000 0.202 216 D C 1.444 177.753 176.300 0.015 0.000 0.970 216 D CA 1.035 55.046 54.000 0.017 0.000 0.837 216 D CB 0.130 40.938 40.800 0.014 0.000 0.981 216 D HN 0.619 nan 8.370 nan 0.000 0.475 217 K N 0.661 121.068 120.400 0.013 0.000 2.211 217 K HA -0.092 4.713 4.320 0.809 0.000 0.204 217 K C 2.184 178.792 176.600 0.013 0.000 1.047 217 K CA 0.392 56.685 56.287 0.011 0.000 0.935 217 K CB 0.080 32.584 32.500 0.007 0.000 0.728 217 K HN 0.159 nan 8.250 nan 0.000 0.452 218 L N 1.709 122.942 121.223 0.016 0.000 2.007 218 L HA -0.193 4.633 4.340 0.809 0.000 0.205 218 L C 2.385 179.267 176.870 0.019 0.000 1.073 218 L CA 1.539 56.391 54.840 0.019 0.000 0.744 218 L CB -0.257 41.822 42.059 0.034 0.000 0.898 218 L HN 0.200 nan 8.230 nan 0.000 0.435 219 K N -0.416 119.996 120.400 0.019 0.000 2.152 219 K HA -0.274 4.532 4.320 0.809 0.000 0.206 219 K C 1.775 178.376 176.600 0.001 0.000 1.048 219 K CA 1.839 58.127 56.287 0.002 0.000 0.933 219 K CB -0.397 32.099 32.500 -0.007 0.000 0.721 219 K HN 0.400 nan 8.250 nan 0.000 0.447 220 E N 1.053 121.257 120.200 0.007 0.000 2.106 220 E HA -0.128 4.707 4.350 0.809 0.000 0.192 220 E C 1.983 178.589 176.600 0.011 0.000 0.984 220 E CA 0.505 56.910 56.400 0.008 0.000 0.806 220 E CB 0.089 29.796 29.700 0.011 0.000 0.750 220 E HN 0.331 nan 8.360 nan 0.000 0.458 221 L N 0.365 121.596 121.223 0.014 0.000 2.240 221 L HA 0.103 4.928 4.340 0.809 0.000 0.211 221 L C 1.778 178.656 176.870 0.013 0.000 1.106 221 L CA 1.647 56.498 54.840 0.018 0.000 0.793 221 L CB -0.712 41.361 42.059 0.025 0.000 0.927 221 L HN 0.137 nan 8.230 nan 0.000 0.446 222 A N 0.411 123.233 122.820 0.003 0.000 2.327 222 A HA 0.021 4.826 4.320 0.809 0.000 0.228 222 A C 1.162 178.738 177.584 -0.013 0.000 1.275 222 A CA -0.398 51.633 52.037 -0.011 0.000 0.875 222 A CB -0.675 18.312 19.000 -0.023 0.000 0.925 222 A HN 0.455 nan 8.150 nan 0.000 0.493 223 R N 1.333 121.831 120.500 -0.003 0.000 2.486 223 R HA -0.021 4.804 4.340 0.809 0.000 0.303 223 R C -0.688 175.613 176.300 0.002 0.000 0.958 223 R CA 0.667 56.767 56.100 0.000 0.000 1.077 223 R CB -0.277 30.026 30.300 0.005 0.000 0.921 223 R HN 0.466 nan 8.270 nan 0.000 0.406 224 D N 1.750 122.152 120.400 0.004 0.000 2.983 224 D HA -0.201 4.924 4.640 0.809 0.000 0.225 224 D C 0.428 176.731 176.300 0.005 0.000 1.174 224 D CA 1.309 55.316 54.000 0.010 0.000 0.831 224 D CB -1.794 39.012 40.800 0.011 0.000 1.104 224 D HN 0.707 nan 8.370 nan 0.000 0.421 225 C N -1.089 118.207 119.300 -0.007 0.000 2.700 225 C HA 0.218 5.163 4.460 0.809 0.000 0.397 225 C C 1.875 176.858 174.990 -0.011 0.000 1.301 225 C CA -0.562 58.446 59.018 -0.018 0.000 2.219 225 C CB 1.171 28.885 27.740 -0.043 0.000 2.699 225 C HN 0.171 nan 8.230 nan 0.000 0.669 226 D N 0.582 120.973 120.400 -0.016 0.000 2.123 226 D HA 0.038 5.163 4.640 0.809 0.000 0.200 226 D C 0.838 177.133 176.300 -0.010 0.000 0.976 226 D CA 1.621 55.618 54.000 -0.005 0.000 0.831 226 D CB 0.277 41.073 40.800 -0.008 0.000 0.974 226 D HN 0.554 nan 8.370 nan 0.000 0.469 230 H N 3.318 122.384 119.070 -0.008 0.000 2.637 230 H HA 0.559 5.598 4.556 0.805 0.000 0.363 230 H C -0.209 175.133 175.328 0.022 0.000 1.131 230 H CA -0.406 55.641 56.048 -0.001 0.000 1.183 230 H CB 2.397 32.131 29.762 -0.047 0.000 1.637 230 H HN 0.925 nan 8.280 nan 0.000 0.531 231 E N 2.285 122.513 120.200 0.048 0.000 2.383 231 E HA 0.477 5.313 4.350 0.809 0.000 0.264 231 E C -0.868 175.869 176.600 0.229 0.000 1.050 231 E CA -0.649 55.817 56.400 0.111 0.000 0.896 231 E CB 0.945 30.607 29.700 -0.064 0.000 0.982 231 E HN 0.517 nan 8.360 nan 0.000 0.424 232 A N 3.219 126.098 122.820 0.098 0.000 3.370 232 A HA 0.228 5.033 4.320 0.809 0.000 0.295 232 A C 0.536 178.062 177.584 -0.095 0.000 1.030 232 A CA -0.620 51.435 52.037 0.029 0.000 0.883 232 A CB 0.100 19.087 19.000 -0.022 0.000 1.191 232 A HN 0.654 nan 8.150 nan 0.000 0.507 233 T N 0.270 114.742 114.554 -0.136 0.000 2.833 233 T HA 0.053 4.888 4.350 0.809 0.000 0.269 233 T C 0.172 174.435 174.700 -0.729 0.000 1.054 233 T CA 1.616 63.429 62.100 -0.478 0.000 1.135 233 T CB -0.351 68.023 68.868 -0.823 0.000 0.869 233 T HN 0.463 nan 8.240 nan 0.000 0.466 234 F N -0.082 119.855 119.950 -0.022 0.000 2.593 234 F HA 0.704 5.733 4.527 0.837 0.000 0.320 234 F C 0.381 176.114 175.800 -0.111 0.000 1.060 234 F CA -1.846 56.146 58.000 -0.013 0.000 0.940 234 F CB 0.960 40.017 39.000 0.095 0.000 1.268 234 F HN -0.085 nan 8.300 nan 0.000 0.475 235 A N 1.397 124.287 122.820 0.116 0.000 2.327 235 A HA 0.251 5.056 4.320 0.809 0.000 0.255 235 A C 1.601 179.242 177.584 0.095 0.000 1.099 235 A CA -0.209 51.840 52.037 0.020 0.000 0.801 235 A CB 0.262 19.350 19.000 0.146 0.000 1.062 235 A HN 0.974 nan 8.150 nan 0.000 0.496 236 K N -0.237 120.195 120.400 0.054 0.000 2.034 236 K HA -0.194 4.612 4.320 0.809 0.000 0.214 236 K C 0.875 177.513 176.600 0.063 0.000 1.051 236 K CA 2.073 58.390 56.287 0.051 0.000 0.931 236 K CB -0.109 32.412 32.500 0.034 0.000 0.715 236 K HN 0.674 nan 8.250 nan 0.000 0.446 237 E N 0.931 121.174 120.200 0.072 0.000 2.526 237 E HA -0.065 4.770 4.350 0.809 0.000 0.198 237 E C -0.178 176.458 176.600 0.060 0.000 1.091 237 E CA 0.533 56.969 56.400 0.060 0.000 0.880 237 E CB 0.124 29.860 29.700 0.059 0.000 0.873 237 E HN 0.315 nan 8.360 nan 0.000 0.527 238 D N 0.253 120.702 120.400 0.082 0.000 2.895 238 D HA 0.115 5.240 4.640 0.809 0.000 0.258 238 D C 1.156 177.445 176.300 -0.018 0.000 1.311 238 D CA -0.145 53.876 54.000 0.035 0.000 0.843 238 D CB 0.165 41.021 40.800 0.093 0.000 1.055 238 D HN 0.070 nan 8.370 nan 0.000 0.486 239 R N 0.327 120.834 120.500 0.011 0.000 2.127 239 R HA -0.113 4.712 4.340 0.809 0.000 0.238 239 R C 2.029 178.330 176.300 0.002 0.000 1.134 239 R CA 0.725 56.837 56.100 0.020 0.000 0.975 239 R CB 0.204 30.512 30.300 0.013 0.000 0.865 239 R HN -0.012 nan 8.270 nan 0.000 0.447 240 K N 1.468 121.848 120.400 -0.033 0.000 2.031 240 K HA -0.068 4.737 4.320 0.809 0.000 0.205 240 K C 2.047 178.622 176.600 -0.041 0.000 1.049 240 K CA 1.229 57.501 56.287 -0.025 0.000 0.939 240 K CB -0.171 32.307 32.500 -0.036 0.000 0.717 240 K HN 0.172 nan 8.250 nan 0.000 0.438 241 L N 0.618 121.727 121.223 -0.191 0.000 2.046 241 L HA -0.166 4.659 4.340 0.809 0.000 0.208 241 L C 2.663 179.268 176.870 -0.442 0.000 1.077 241 L CA 1.257 55.887 54.840 -0.351 0.000 0.747 241 L CB -0.581 41.017 42.059 -0.769 0.000 0.896 241 L HN 0.162 nan 8.230 nan 0.000 0.432 242 A N -0.463 122.065 122.820 -0.486 0.000 1.883 242 A HA -0.314 4.492 4.320 0.809 0.000 0.217 242 A C 2.200 179.869 177.584 0.143 0.000 1.186 242 A CA 1.894 53.970 52.037 0.064 0.000 0.624 242 A CB -1.009 18.132 19.000 0.235 0.000 0.822 242 A HN 0.473 nan 8.150 nan 0.000 0.444 243 Y N 1.114 121.384 120.300 -0.049 0.000 2.097 243 Y HA -0.258 4.767 4.550 0.792 0.000 0.282 243 Y C 1.992 177.749 175.900 -0.239 0.000 1.152 243 Y CA 2.244 60.266 58.100 -0.130 0.000 1.136 243 Y CB -0.343 38.038 38.460 -0.133 0.000 0.975 243 Y HN 0.368 nan 8.280 nan 0.000 0.498 244 D N -0.789 119.548 120.400 -0.105 0.000 2.123 244 D HA -0.223 4.903 4.640 0.809 0.000 0.196 244 D C 1.351 177.459 176.300 -0.321 0.000 0.992 244 D CA 1.812 55.657 54.000 -0.259 0.000 0.833 244 D CB -0.538 40.153 40.800 -0.181 0.000 0.954 244 D HN 0.493 nan 8.370 nan 0.000 0.455 245 Y N -1.190 119.099 120.300 -0.020 0.000 2.470 245 Y HA 0.120 4.700 4.550 0.049 0.000 0.284 245 Y C -0.165 175.768 175.900 0.055 0.000 1.188 245 Y CA -0.362 57.828 58.100 0.151 0.000 1.269 245 Y CB -0.672 38.059 38.460 0.453 0.000 1.094 245 Y HN -0.082 nan 8.280 nan 0.000 0.518 246 Y N -0.864 119.380 120.300 -0.093 0.000 3.389 246 Y HA -0.333 4.700 4.550 0.805 0.000 0.213 246 Y C 0.484 176.332 175.900 -0.087 0.000 1.272 246 Y CA 0.381 58.393 58.100 -0.147 0.000 1.444 246 Y CB -2.282 36.029 38.460 -0.248 0.000 1.445 246 Y HN 0.327 nan 8.280 nan 0.000 0.583 247 H N -1.966 117.327 119.070 0.373 0.000 2.995 247 H HA 0.786 5.813 4.556 0.785 0.000 0.305 247 H C 0.042 175.541 175.328 0.285 0.000 1.510 247 H CA -0.568 55.679 56.048 0.332 0.000 1.376 247 H CB 1.915 31.939 29.762 0.437 0.000 1.918 247 H HN 0.048 nan 8.280 nan 0.000 0.709 248 S N -0.274 115.685 115.700 0.432 0.000 2.634 248 S HA 0.435 5.390 4.470 0.809 0.000 0.296 248 S C -0.075 174.690 174.600 0.276 0.000 1.104 248 S CA -0.793 57.595 58.200 0.312 0.000 0.920 248 S CB 2.058 65.458 63.200 0.333 0.000 1.111 248 S HN 0.733 nan 8.310 nan 0.000 0.493 249 T N -1.778 112.884 114.554 0.179 0.000 2.936 249 T HA 0.406 5.242 4.350 0.809 0.000 0.282 249 T C 1.574 176.294 174.700 0.033 0.000 1.003 249 T CA -0.067 62.111 62.100 0.130 0.000 1.005 249 T CB 0.731 69.665 68.868 0.110 0.000 1.097 249 T HN 0.649 nan 8.240 nan 0.000 0.532 250 T N -1.362 113.189 114.554 -0.005 0.000 2.684 250 T HA -0.202 4.634 4.350 0.809 0.000 0.267 250 T C 1.604 176.279 174.700 -0.043 0.000 1.036 250 T CA 1.628 63.703 62.100 -0.041 0.000 1.148 250 T CB -0.750 68.085 68.868 -0.055 0.000 0.863 250 T HN 0.814 nan 8.240 nan 0.000 0.436 251 E N 1.117 121.305 120.200 -0.019 0.000 2.110 251 E HA -0.218 4.618 4.350 0.809 0.000 0.193 251 E C 2.455 179.027 176.600 -0.046 0.000 0.988 251 E CA 1.079 57.468 56.400 -0.018 0.000 0.804 251 E CB -0.184 29.517 29.700 0.002 0.000 0.745 251 E HN 0.692 nan 8.360 nan 0.000 0.458 252 Q N -0.116 119.656 119.800 -0.047 0.000 2.119 252 Q HA -0.124 4.702 4.340 0.809 0.000 0.201 252 Q C 2.168 178.042 176.000 -0.211 0.000 0.972 252 Q CA 1.319 57.077 55.803 -0.076 0.000 0.847 252 Q CB -0.099 28.630 28.738 -0.014 0.000 0.903 252 Q HN 0.332 nan 8.270 nan 0.000 0.433 253 A N 1.138 123.773 122.820 -0.309 0.000 1.873 253 A HA -0.102 4.704 4.320 0.809 0.000 0.215 253 A C 2.320 179.677 177.584 -0.378 0.000 1.186 253 A CA 1.519 53.190 52.037 -0.610 0.000 0.616 253 A CB -0.870 17.851 19.000 -0.464 0.000 0.823 253 A HN 0.390 nan 8.150 nan 0.000 0.442 254 A N -0.553 122.141 122.820 -0.210 0.000 1.908 254 A HA -0.053 4.753 4.320 0.809 0.000 0.218 254 A C 2.217 179.720 177.584 -0.135 0.000 1.181 254 A CA 1.928 53.885 52.037 -0.135 0.000 0.627 254 A CB -0.955 18.044 19.000 -0.002 0.000 0.818 254 A HN 0.418 nan 8.150 nan 0.000 0.445 255 V N -0.394 119.456 119.914 -0.106 0.000 2.427 255 V HA -0.199 4.406 4.120 0.809 0.000 0.248 255 V C 2.713 178.741 176.094 -0.109 0.000 1.051 255 V CA 2.362 64.621 62.300 -0.069 0.000 1.048 255 V CB -1.119 30.677 31.823 -0.046 0.000 0.666 255 V HN 0.622 nan 8.190 nan 0.000 0.456 256 T N 0.437 114.886 114.554 -0.174 0.000 2.708 256 T HA -0.142 4.694 4.350 0.809 0.000 0.266 256 T C 2.107 176.687 174.700 -0.201 0.000 1.037 256 T CA 1.612 63.617 62.100 -0.159 0.000 1.146 256 T CB -0.422 68.337 68.868 -0.181 0.000 0.865 256 T HN 0.563 nan 8.240 nan 0.000 0.435 257 A N 1.734 124.342 122.820 -0.354 0.000 1.883 257 A HA -0.165 4.640 4.320 0.809 0.000 0.217 257 A C 2.223 179.524 177.584 -0.471 0.000 1.186 257 A CA 2.142 53.833 52.037 -0.577 0.000 0.624 257 A CB -0.625 17.695 19.000 -1.134 0.000 0.822 257 A HN 0.497 nan 8.150 nan 0.000 0.444 258 K N -0.157 120.070 120.400 -0.289 0.000 2.032 258 K HA -0.210 4.595 4.320 0.809 0.000 0.209 258 K C 1.833 178.468 176.600 0.059 0.000 1.048 258 K CA 1.893 58.248 56.287 0.115 0.000 0.927 258 K CB -0.225 32.388 32.500 0.188 0.000 0.712 258 K HN 0.635 nan 8.250 nan 0.000 0.441 259 E N -0.601 119.596 120.200 -0.005 0.000 2.274 259 E HA -0.102 4.733 4.350 0.809 0.000 0.194 259 E C 1.503 178.100 176.600 -0.005 0.000 0.996 259 E CA 0.682 57.083 56.400 0.001 0.000 0.840 259 E CB 0.123 29.817 29.700 -0.009 0.000 0.772 259 E HN 0.409 nan 8.360 nan 0.000 0.491 260 A N 0.741 123.543 122.820 -0.031 0.000 2.238 260 A HA 0.105 4.910 4.320 0.809 0.000 0.210 260 A C 0.678 178.260 177.584 -0.004 0.000 1.179 260 A CA -0.068 51.953 52.037 -0.026 0.000 0.827 260 A CB -0.008 18.961 19.000 -0.052 0.000 0.856 260 A HN 0.111 nan 8.150 nan 0.000 0.488 261 R N -2.086 118.430 120.500 0.026 0.000 3.532 261 R HA -0.164 4.661 4.340 0.809 0.000 0.284 261 R C 0.281 176.627 176.300 0.077 0.000 1.140 261 R CA 0.585 56.729 56.100 0.073 0.000 0.768 261 R CB -2.637 27.692 30.300 0.049 0.000 1.252 261 R HN 0.757 nan 8.270 nan 0.000 0.454 262 A N 0.475 123.319 122.820 0.040 0.000 2.386 262 A HA 0.292 5.097 4.320 0.809 0.000 0.248 262 A C 1.012 178.731 177.584 0.225 0.000 1.082 262 A CA -0.003 52.053 52.037 0.031 0.000 0.789 262 A CB 0.464 19.387 19.000 -0.129 0.000 1.025 262 A HN 0.365 nan 8.150 nan 0.000 0.490 263 K N -0.446 120.058 120.400 0.173 0.000 2.211 263 K HA 0.053 4.859 4.320 0.809 0.000 0.201 263 K C 0.751 177.522 176.600 0.285 0.000 1.052 263 K CA 0.795 57.202 56.287 0.200 0.000 0.973 263 K CB 0.260 32.812 32.500 0.088 0.000 0.766 263 K HN 0.758 nan 8.250 nan 0.000 0.466 264 Q N 0.716 120.665 119.800 0.250 0.000 2.379 264 Q HA 0.400 5.226 4.340 0.809 0.000 0.278 264 Q C -2.107 173.986 176.000 0.156 0.000 1.068 264 Q CA -0.812 55.153 55.803 0.270 0.000 0.816 264 Q CB 1.863 30.674 28.738 0.121 0.000 1.387 264 Q HN -0.003 nan 8.270 nan 0.000 0.413 265 L N 3.967 125.300 121.223 0.182 0.000 2.385 265 L HA 0.649 5.474 4.340 0.809 0.000 0.273 265 L C -1.796 175.089 176.870 0.025 0.000 0.990 265 L CA -0.323 54.514 54.840 -0.005 0.000 0.821 265 L CB 1.814 43.789 42.059 -0.141 0.000 1.279 265 L HN 0.675 nan 8.230 nan 0.000 0.412 266 I N 5.892 126.459 120.570 -0.006 0.000 2.418 266 I HA 0.375 5.030 4.170 0.809 0.000 0.287 266 I C -0.819 175.279 176.117 -0.033 0.000 1.008 266 I CA -0.624 60.655 61.300 -0.035 0.000 1.104 266 I CB 1.763 39.758 38.000 -0.009 0.000 1.264 266 I HN 0.468 nan 8.210 nan 0.000 0.438 267 L N 5.536 126.718 121.223 -0.068 0.000 2.312 267 L HA 0.616 5.441 4.340 0.809 0.000 0.281 267 L C 0.206 177.032 176.870 -0.073 0.000 1.070 267 L CA -0.037 54.782 54.840 -0.035 0.000 0.805 267 L CB 1.569 43.602 42.059 -0.044 0.000 1.174 267 L HN 0.603 nan 8.230 nan 0.000 0.434 268 T N -0.071 114.492 114.554 0.014 0.000 2.754 268 T HA 0.285 5.121 4.350 0.809 0.000 0.296 268 T C -0.361 174.417 174.700 0.129 0.000 1.205 268 T CA -0.280 61.841 62.100 0.035 0.000 1.009 268 T CB 0.837 69.782 68.868 0.130 0.000 1.368 268 T HN 0.801 nan 8.240 nan 0.000 0.509 269 H N 1.090 120.155 119.070 -0.009 0.000 2.889 269 H HA -0.113 4.923 4.556 0.800 0.000 0.324 269 H C -0.765 174.486 175.328 -0.129 0.000 1.274 269 H CA 0.380 56.403 56.048 -0.043 0.000 1.176 269 H CB -1.101 28.661 29.762 -0.000 0.000 1.479 269 H HN 0.322 nan 8.280 nan 0.000 0.438 270 I N 2.292 122.785 120.570 -0.128 0.000 2.416 270 I HA 0.029 4.684 4.170 0.809 0.000 0.288 270 I C 1.409 177.428 176.117 -0.162 0.000 1.051 270 I CA 0.166 61.381 61.300 -0.142 0.000 1.375 270 I CB 1.056 39.009 38.000 -0.078 0.000 1.407 270 I HN 0.396 nan 8.210 nan 0.000 0.516 271 S N 4.474 120.088 115.700 -0.144 0.000 2.572 271 S HA 0.272 5.227 4.470 0.809 0.000 0.279 271 S C 1.234 175.845 174.600 0.019 0.000 1.341 271 S CA -0.181 57.954 58.200 -0.108 0.000 1.043 271 S CB 1.223 64.352 63.200 -0.118 0.000 0.887 271 S HN 0.742 nan 8.310 nan 0.000 0.516 272 A N 2.292 125.085 122.820 -0.045 0.000 2.272 272 A HA -0.076 4.730 4.320 0.809 0.000 0.213 272 A C 2.030 179.585 177.584 -0.048 0.000 1.183 272 A CA 0.877 52.894 52.037 -0.034 0.000 0.719 272 A CB -0.638 18.332 19.000 -0.050 0.000 0.771 272 A HN 0.908 nan 8.150 nan 0.000 0.484 273 R N -1.658 118.789 120.500 -0.088 0.000 2.323 273 R HA 0.033 4.858 4.340 0.809 0.000 0.198 273 R C -0.822 175.167 176.300 -0.520 0.000 0.988 273 R CA 0.539 56.434 56.100 -0.343 0.000 1.041 273 R CB -0.056 29.923 30.300 -0.534 0.000 0.926 273 R HN 0.625 nan 8.270 nan 0.000 0.476 274 Y N 1.131 121.407 120.300 -0.040 0.000 2.544 274 Y HA 0.222 5.248 4.550 0.793 0.000 0.347 274 Y C -0.507 175.374 175.900 -0.032 0.000 1.089 274 Y CA -1.217 56.866 58.100 -0.028 0.000 1.230 274 Y CB 0.378 38.824 38.460 -0.024 0.000 1.101 274 Y HN -0.021 nan 8.280 nan 0.000 0.641 275 Q N -0.132 119.716 119.800 0.080 0.000 2.399 275 Q HA 0.859 5.685 4.340 0.809 0.000 0.276 275 Q C 0.448 176.460 176.000 0.019 0.000 1.098 275 Q CA -0.647 55.180 55.803 0.041 0.000 0.827 275 Q CB 2.925 31.671 28.738 0.015 0.000 1.386 275 Q HN 0.613 nan 8.270 nan 0.000 0.443 276 G N 2.220 111.020 108.800 -0.001 0.000 2.866 276 G HA2 -0.326 4.119 3.960 0.809 0.000 0.274 276 G HA3 -0.326 4.119 3.960 0.809 0.000 0.274 276 G C 0.041 174.932 174.900 -0.015 0.000 1.413 276 G CA 0.500 45.589 45.100 -0.019 0.000 0.997 276 G HN 0.677 nan 8.290 nan 0.000 0.559 277 D N 1.233 121.632 120.400 -0.002 0.000 2.392 277 D HA 0.531 5.656 4.640 0.809 0.000 0.206 277 D C 2.442 178.759 176.300 0.028 0.000 1.046 277 D CA 1.417 55.419 54.000 0.004 0.000 0.865 277 D CB -0.029 40.770 40.800 -0.000 0.000 0.969 277 D HN 0.702 nan 8.370 nan 0.000 0.509 278 A N 0.647 123.493 122.820 0.045 0.000 2.015 278 A HA -0.141 4.664 4.320 0.809 0.000 0.219 278 A C 2.194 179.851 177.584 0.122 0.000 1.163 278 A CA 1.821 53.912 52.037 0.090 0.000 0.646 278 A CB -0.600 18.457 19.000 0.095 0.000 0.806 278 A HN 0.287 nan 8.150 nan 0.000 0.448 279 S N 0.079 115.831 115.700 0.087 0.000 2.402 279 S HA -0.066 4.889 4.470 0.809 0.000 0.229 279 S C 1.790 176.406 174.600 0.026 0.000 1.021 279 S CA 1.283 59.518 58.200 0.057 0.000 0.974 279 S CB -0.689 62.535 63.200 0.040 0.000 0.800 279 S HN 0.459 nan 8.310 nan 0.000 0.484 280 L N 0.974 122.212 121.223 0.026 0.000 2.131 280 L HA -0.023 4.802 4.340 0.809 0.000 0.210 280 L C 3.154 180.036 176.870 0.020 0.000 1.092 280 L CA 1.269 56.120 54.840 0.018 0.000 0.759 280 L CB -0.520 41.546 42.059 0.013 0.000 0.903 280 L HN 0.271 nan 8.230 nan 0.000 0.435 281 E N 0.531 120.752 120.200 0.035 0.000 2.077 281 E HA -0.177 4.658 4.350 0.809 0.000 0.193 281 E C 2.332 178.943 176.600 0.018 0.000 0.989 281 E CA 1.216 57.640 56.400 0.040 0.000 0.800 281 E CB -0.172 29.572 29.700 0.074 0.000 0.746 281 E HN 0.454 nan 8.360 nan 0.000 0.452 282 L N 0.474 121.692 121.223 -0.009 0.000 2.046 282 L HA -0.227 4.598 4.340 0.809 0.000 0.208 282 L C 2.857 179.701 176.870 -0.044 0.000 1.077 282 L CA 1.415 56.209 54.840 -0.077 0.000 0.747 282 L CB -0.433 41.519 42.059 -0.178 0.000 0.896 282 L HN 0.208 nan 8.230 nan 0.000 0.432 283 Q N 0.231 120.017 119.800 -0.023 0.000 2.030 283 Q HA -0.277 4.549 4.340 0.809 0.000 0.204 283 Q C 2.197 178.200 176.000 0.005 0.000 0.986 283 Q CA 1.747 57.546 55.803 -0.007 0.000 0.843 283 Q CB 0.111 28.852 28.738 0.006 0.000 0.904 283 Q HN 0.121 nan 8.270 nan 0.000 0.420 284 K N 0.848 121.253 120.400 0.007 0.000 2.103 284 K HA -0.165 4.640 4.320 0.809 0.000 0.207 284 K C 1.739 178.346 176.600 0.012 0.000 1.048 284 K CA 1.681 57.975 56.287 0.011 0.000 0.930 284 K CB -0.090 32.417 32.500 0.013 0.000 0.716 284 K HN 0.361 nan 8.250 nan 0.000 0.444 285 E N -0.622 119.582 120.200 0.007 0.000 2.085 285 E HA -0.193 4.643 4.350 0.809 0.000 0.194 285 E C 1.918 178.526 176.600 0.013 0.000 0.994 285 E CA 1.189 57.594 56.400 0.008 0.000 0.801 285 E CB -0.143 29.557 29.700 -0.001 0.000 0.743 285 E HN 0.357 nan 8.360 nan 0.000 0.453 286 A N 1.000 123.827 122.820 0.012 0.000 1.872 286 A HA -0.098 4.708 4.320 0.809 0.000 0.214 286 A C 2.526 180.150 177.584 0.066 0.000 1.187 286 A CA 0.867 52.923 52.037 0.032 0.000 0.614 286 A CB -0.676 18.337 19.000 0.023 0.000 0.826 286 A HN 0.103 nan 8.150 nan 0.000 0.442 287 V N 1.079 121.022 119.914 0.048 0.000 2.370 287 V HA -0.319 4.287 4.120 0.809 0.000 0.252 287 V C 2.055 178.164 176.094 0.024 0.000 1.068 287 V CA 2.490 64.811 62.300 0.036 0.000 1.061 287 V CB -0.960 30.872 31.823 0.015 0.000 0.656 287 V HN 0.509 nan 8.190 nan 0.000 0.455 288 D N -0.581 119.833 120.400 0.024 0.000 2.178 288 D HA -0.105 5.020 4.640 0.809 0.000 0.201 288 D C 1.949 178.266 176.300 0.028 0.000 0.980 288 D CA 1.092 55.103 54.000 0.018 0.000 0.842 288 D CB -0.035 40.775 40.800 0.016 0.000 0.948 288 D HN 0.381 nan 8.370 nan 0.000 0.472 289 V N -0.839 119.108 119.914 0.055 0.000 2.672 289 V HA 0.086 4.691 4.120 0.809 0.000 0.242 289 V C 0.194 176.378 176.094 0.149 0.000 1.059 289 V CA 0.293 62.640 62.300 0.079 0.000 1.081 289 V CB 0.290 32.156 31.823 0.071 0.000 0.752 289 V HN 0.023 nan 8.190 nan 0.000 0.472 290 F N 1.197 121.132 119.950 -0.025 0.000 2.513 290 F HA 0.504 5.517 4.527 0.810 0.000 0.358 290 F C -2.060 173.728 175.800 -0.021 0.000 1.118 290 F CA -2.626 55.359 58.000 -0.024 0.000 1.037 290 F CB 2.000 40.981 39.000 -0.032 0.000 1.276 290 F HN -0.030 nan 8.300 nan 0.000 0.446 291 P HA -0.224 nan 4.420 nan 0.000 0.216 291 P C 0.138 177.327 177.300 -0.185 0.000 1.154 291 P CA 1.432 64.406 63.100 -0.209 0.000 0.865 291 P CB 0.132 31.689 31.700 -0.237 0.000 0.789 292 N N -0.048 118.432 118.700 -0.367 0.000 3.124 292 N HA 0.123 5.348 4.740 0.809 0.000 0.284 292 N C -1.077 174.546 175.510 0.189 0.000 1.209 292 N CA 0.103 53.084 53.050 -0.115 0.000 1.149 292 N CB -0.724 37.670 38.487 -0.155 0.000 1.434 292 N HN -0.128 nan 8.380 nan 0.000 0.529 293 S N 0.091 115.884 115.700 0.155 0.000 2.526 293 S HA 0.659 5.614 4.470 0.809 0.000 0.293 293 S C -0.919 173.722 174.600 0.068 0.000 1.092 293 S CA -0.654 57.647 58.200 0.168 0.000 0.980 293 S CB 2.020 65.328 63.200 0.179 0.000 1.048 293 S HN 0.046 nan 8.310 nan 0.000 0.483 294 V N 1.682 121.616 119.914 0.033 0.000 2.808 294 V HA 0.709 5.314 4.120 0.809 0.000 0.308 294 V C -0.360 175.704 176.094 -0.051 0.000 1.099 294 V CA -0.927 61.371 62.300 -0.003 0.000 0.920 294 V CB 1.942 33.757 31.823 -0.013 0.000 1.014 294 V HN 1.009 nan 8.190 nan 0.000 0.425 295 A N 3.432 126.231 122.820 -0.035 0.000 2.302 295 A HA 0.806 5.611 4.320 0.809 0.000 0.295 295 A C 0.597 178.117 177.584 -0.106 0.000 1.235 295 A CA 0.256 52.257 52.037 -0.061 0.000 0.876 295 A CB 0.317 19.307 19.000 -0.016 0.000 1.133 295 A HN 1.447 nan 8.150 nan 0.000 0.533 296 A N 2.423 125.066 122.820 -0.296 0.000 2.386 296 A HA 0.616 5.421 4.320 0.809 0.000 0.246 296 A C -0.180 177.258 177.584 -0.243 0.000 1.089 296 A CA 0.266 51.962 52.037 -0.568 0.000 0.790 296 A CB -0.032 18.266 19.000 -1.170 0.000 1.042 296 A HN 1.737 nan 8.150 nan 0.000 0.497 297 Y N -2.108 118.059 120.300 -0.221 0.000 2.581 297 Y HA 0.539 5.573 4.550 0.807 0.000 0.337 297 Y C -1.062 174.811 175.900 -0.045 0.000 1.108 297 Y CA -2.121 55.921 58.100 -0.095 0.000 1.033 297 Y CB 0.222 38.655 38.460 -0.045 0.000 1.318 297 Y HN 0.532 nan 8.280 nan 0.000 0.459 298 D N 2.802 123.284 120.400 0.137 0.000 2.586 298 D HA 0.076 5.201 4.640 0.809 0.000 0.234 298 D C -0.399 175.946 176.300 0.076 0.000 1.132 298 D CA 1.466 55.417 54.000 -0.083 0.000 0.860 298 D CB -0.266 40.421 40.800 -0.188 0.000 1.159 298 D HN 0.648 nan 8.370 nan 0.000 0.490 299 F N -1.509 118.538 119.950 0.163 0.000 2.746 299 F HA -0.250 4.764 4.527 0.811 0.000 0.315 299 F C 0.426 176.283 175.800 0.095 0.000 0.666 299 F CA -0.223 57.865 58.000 0.146 0.000 1.381 299 F CB -1.917 37.175 39.000 0.154 0.000 1.739 299 F HN 0.323 nan 8.300 nan 0.000 0.322 300 L N 1.920 123.141 121.223 -0.003 0.000 2.410 300 L HA 0.423 5.248 4.340 0.809 0.000 0.273 300 L C 0.451 177.372 176.870 0.084 0.000 1.152 300 L CA 0.158 54.833 54.840 -0.276 0.000 0.855 300 L CB 0.820 42.263 42.059 -1.027 0.000 1.129 300 L HN 0.179 nan 8.230 nan 0.000 0.463 301 E N 3.993 124.249 120.200 0.094 0.000 2.165 301 E HA 0.501 5.337 4.350 0.809 0.000 0.266 301 E C -1.760 174.905 176.600 0.108 0.000 0.889 301 E CA -0.767 55.711 56.400 0.130 0.000 0.756 301 E CB 1.663 31.431 29.700 0.113 0.000 1.131 301 E HN 0.562 nan 8.360 nan 0.000 0.411 302 V N 5.469 125.463 119.914 0.133 0.000 2.409 302 V HA 0.212 4.817 4.120 0.809 0.000 0.291 302 V C 0.233 176.368 176.094 0.069 0.000 1.020 302 V CA -0.975 61.388 62.300 0.105 0.000 0.848 302 V CB 1.463 33.378 31.823 0.152 0.000 0.990 302 V HN 0.675 nan 8.190 nan 0.000 0.430 303 N N 3.466 122.196 118.700 0.050 0.000 2.530 303 N HA 0.220 5.445 4.740 0.809 0.000 0.273 303 N C -0.844 174.682 175.510 0.027 0.000 1.173 303 N CA -0.193 52.878 53.050 0.034 0.000 0.967 303 N CB 1.763 40.268 38.487 0.030 0.000 1.109 303 N HN 0.411 nan 8.380 nan 0.000 0.453 304 V N 5.507 125.431 119.914 0.017 0.000 2.259 304 V HA 0.302 4.908 4.120 0.809 0.000 0.267 304 V C -2.063 174.037 176.094 0.009 0.000 1.051 304 V CA -1.405 60.901 62.300 0.010 0.000 0.830 304 V CB 0.639 32.462 31.823 0.001 0.000 1.080 304 V HN 0.665 nan 8.190 nan 0.000 0.467 305 P HA 0.329 nan 4.420 nan 0.000 0.277 305 P C -0.228 177.073 177.300 0.003 0.000 1.240 305 P CA -0.605 62.500 63.100 0.007 0.000 0.798 305 P CB 0.628 32.333 31.700 0.009 0.000 0.979 306 R N 1.923 122.423 120.500 -0.000 0.000 2.291 306 R HA 0.249 5.075 4.340 0.809 0.000 0.333 306 R C 1.031 177.329 176.300 -0.003 0.000 1.082 306 R CA 0.007 56.104 56.100 -0.005 0.000 0.948 306 R CB -0.065 30.229 30.300 -0.009 0.000 1.009 306 R HN 0.665 nan 8.270 nan 0.000 0.460 307 G N 0.000 108.799 108.800 -0.002 0.000 5.446 307 G HA2 0.000 4.445 3.960 0.809 0.000 0.244 307 G HA3 0.000 4.445 3.960 0.809 0.000 0.244 307 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 307 G HN 0.000 nan 8.290 nan 0.000 0.925