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 2ihy_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXLIQLDQIG RXKQGKTILK KISWQIAKGD KWILYGLNGA GKTTLLNILN DATA SEQUENCE AYEPATSGTV NLFGKXPGXX XYSAETVRQH IGFVSHSLLE KFQEGERVID DATA SEQUENCE VVISGAXXXX XXXXXIDDEI RNEAHQLLKL VGXSAKAQQY IGYLSTGEKQ DATA SEQUENCE RVXIARALXG QPQVLILDEP AAGLDFIARE SLLSILDSLS DSYPTLAXIY DATA SEQUENCE VTHFIEEITA NFSKILLLKD GQSIQQGAVE DILTSENXSR FFQKNVAVQR DATA SEQUENCE WNNRFSXAXL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.332 175.328 0.007 0.000 0.993 0 H CA 0.000 56.059 56.048 0.018 0.000 1.023 0 H CB 0.000 29.772 29.762 0.017 0.000 1.292 3 I N 0.974 121.183 120.570 -0.601 0.000 2.498 3 I HA 0.361 4.533 4.170 0.003 0.000 0.290 3 I C -1.019 174.850 176.117 -0.414 0.000 1.032 3 I CA -0.126 60.806 61.300 -0.612 0.000 1.073 3 I CB 2.160 39.757 38.000 -0.673 0.000 1.251 3 I HN 0.115 nan 8.210 nan 0.000 0.426 4 Q N 6.906 126.518 119.800 -0.314 0.000 2.320 4 Q HA 0.570 4.912 4.340 0.003 0.000 0.268 4 Q C -1.431 174.481 176.000 -0.146 0.000 1.023 4 Q CA -0.562 55.121 55.803 -0.201 0.000 0.744 4 Q CB 2.700 31.346 28.738 -0.153 0.000 1.246 4 Q HN 0.518 nan 8.270 nan 0.000 0.462 5 L N 2.126 123.293 121.223 -0.093 0.000 2.287 5 L HA 0.464 4.806 4.340 0.003 0.000 0.287 5 L C -0.514 176.351 176.870 -0.008 0.000 1.022 5 L CA -0.747 54.071 54.840 -0.037 0.000 0.814 5 L CB 1.194 43.266 42.059 0.021 0.000 1.217 5 L HN 0.488 nan 8.230 nan 0.000 0.420 6 D N 4.487 124.875 120.400 -0.019 0.000 2.441 6 D HA 0.134 4.776 4.640 0.003 0.000 0.231 6 D C -0.091 176.205 176.300 -0.007 0.000 1.073 6 D CA -0.114 53.881 54.000 -0.008 0.000 0.850 6 D CB 0.798 41.588 40.800 -0.017 0.000 1.062 6 D HN 0.359 nan 8.370 nan 0.000 0.524 7 Q N 1.751 121.552 119.800 0.002 0.000 2.423 7 Q HA -0.215 4.127 4.340 0.003 0.000 0.332 7 Q C 0.088 176.084 176.000 -0.007 0.000 1.355 7 Q CA 0.611 56.413 55.803 -0.002 0.000 0.947 7 Q CB -1.851 26.885 28.738 -0.003 0.000 1.189 7 Q HN 0.677 nan 8.270 nan 0.000 0.418 8 I N -2.665 117.903 120.570 -0.004 0.000 2.662 8 I HA 0.733 4.905 4.170 0.003 0.000 0.291 8 I C 0.829 176.942 176.117 -0.007 0.000 1.046 8 I CA 0.118 61.413 61.300 -0.008 0.000 1.361 8 I CB 1.474 39.470 38.000 -0.006 0.000 1.429 8 I HN 0.067 nan 8.210 nan 0.000 0.558 9 G N 3.654 112.449 108.800 -0.009 0.000 2.574 9 G HA2 0.719 4.681 3.960 0.003 0.000 0.299 9 G HA3 0.719 4.681 3.960 0.003 0.000 0.299 9 G C -1.239 173.658 174.900 -0.005 0.000 1.298 9 G CA -0.849 44.247 45.100 -0.007 0.000 0.952 9 G HN 0.671 nan 8.290 nan 0.000 0.477 13 Q N 1.321 121.121 119.800 0.001 0.000 2.461 13 Q HA -0.289 4.053 4.340 0.003 0.000 0.273 13 Q C 0.601 176.600 176.000 -0.001 0.000 1.163 13 Q CA 1.328 57.131 55.803 0.000 0.000 0.929 13 Q CB -1.530 27.209 28.738 0.000 0.000 1.334 13 Q HN 1.193 nan 8.270 nan 0.000 0.499 14 G N -1.143 107.656 108.800 -0.001 0.000 2.195 14 G HA2 -0.275 3.687 3.960 0.003 0.000 0.246 14 G HA3 -0.275 3.687 3.960 0.003 0.000 0.246 14 G C -0.006 174.893 174.900 -0.003 0.000 0.984 14 G CA 0.273 45.372 45.100 -0.002 0.000 0.633 14 G HN 0.124 nan 8.290 nan 0.000 0.525 15 K N 1.458 121.856 120.400 -0.003 0.000 2.172 15 K HA 0.513 4.835 4.320 0.003 0.000 0.276 15 K C -0.070 176.528 176.600 -0.003 0.000 1.013 15 K CA -0.279 56.006 56.287 -0.004 0.000 0.913 15 K CB 1.305 33.803 32.500 -0.003 0.000 1.055 15 K HN 0.110 nan 8.250 nan 0.000 0.461 16 T N 4.044 118.595 114.554 -0.005 0.000 2.737 16 T HA 0.142 4.494 4.350 0.003 0.000 0.296 16 T C 1.523 176.220 174.700 -0.005 0.000 0.922 16 T CA -0.357 61.740 62.100 -0.005 0.000 1.079 16 T CB 0.269 69.133 68.868 -0.007 0.000 0.892 16 T HN 0.279 nan 8.240 nan 0.000 0.514 17 I N 2.669 123.237 120.570 -0.002 0.000 2.729 17 I HA 0.277 4.449 4.170 0.003 0.000 0.256 17 I C 0.668 176.783 176.117 -0.002 0.000 1.115 17 I CA 0.835 62.134 61.300 -0.001 0.000 1.446 17 I CB -0.474 37.528 38.000 0.004 0.000 1.176 17 I HN 0.455 nan 8.210 nan 0.000 0.446 18 L N 0.764 121.986 121.223 -0.002 0.000 2.381 18 L HA 0.486 4.828 4.340 0.003 0.000 0.268 18 L C -0.322 176.544 176.870 -0.007 0.000 0.997 18 L CA -0.526 54.311 54.840 -0.005 0.000 0.818 18 L CB 2.730 44.789 42.059 -0.001 0.000 1.310 18 L HN -0.014 nan 8.230 nan 0.000 0.416 19 K N 2.849 123.242 120.400 -0.011 0.000 2.507 19 K HA 0.351 4.673 4.320 0.003 0.000 0.251 19 K C -0.846 175.747 176.600 -0.013 0.000 0.943 19 K CA -0.657 55.624 56.287 -0.011 0.000 0.794 19 K CB 1.317 33.811 32.500 -0.010 0.000 1.188 19 K HN 0.488 nan 8.250 nan 0.000 0.428 20 K N 3.194 123.587 120.400 -0.010 0.000 3.278 20 K HA -0.180 4.142 4.320 0.003 0.000 0.270 20 K C -0.535 176.057 176.600 -0.013 0.000 0.955 20 K CA 0.640 56.921 56.287 -0.009 0.000 0.723 20 K CB -1.360 31.135 32.500 -0.008 0.000 1.382 20 K HN 0.568 nan 8.250 nan 0.000 0.461 21 I N 1.331 121.893 120.570 -0.012 0.000 2.312 21 I HA 0.053 4.225 4.170 0.003 0.000 0.291 21 I C 0.388 176.511 176.117 0.010 0.000 1.031 21 I CA -0.136 61.153 61.300 -0.018 0.000 1.293 21 I CB 1.562 39.546 38.000 -0.026 0.000 1.403 21 I HN 0.064 nan 8.210 nan 0.000 0.484 22 S N 6.060 121.769 115.700 0.014 0.000 2.449 22 S HA 0.533 5.005 4.470 0.003 0.000 0.310 22 S C -1.415 173.258 174.600 0.122 0.000 1.096 22 S CA -0.513 57.719 58.200 0.053 0.000 1.095 22 S CB 1.403 64.627 63.200 0.040 0.000 1.007 22 S HN 0.503 nan 8.310 nan 0.000 0.474 23 W N 2.918 124.144 121.300 -0.124 0.000 3.405 23 W HA 0.376 5.038 4.660 0.003 0.000 0.329 23 W C -1.613 174.791 176.519 -0.193 0.000 1.142 23 W CA -0.802 56.418 57.345 -0.208 0.000 1.235 23 W CB 0.960 30.244 29.460 -0.295 0.000 1.341 23 W HN 0.547 nan 8.180 nan 0.000 0.481 24 Q N 5.389 125.192 119.800 0.005 0.000 2.330 24 Q HA 0.598 4.940 4.340 0.003 0.000 0.269 24 Q C -0.834 175.033 176.000 -0.221 0.000 1.022 24 Q CA -0.855 54.878 55.803 -0.117 0.000 0.796 24 Q CB 2.747 31.517 28.738 0.053 0.000 1.271 24 Q HN 0.412 nan 8.270 nan 0.000 0.450 25 I N 1.963 122.318 120.570 -0.358 0.000 2.418 25 I HA 0.582 4.754 4.170 0.003 0.000 0.287 25 I C -0.465 175.596 176.117 -0.093 0.000 1.008 25 I CA -0.449 60.702 61.300 -0.247 0.000 1.104 25 I CB 1.795 39.452 38.000 -0.571 0.000 1.264 25 I HN 0.568 nan 8.210 nan 0.000 0.438 26 A N 5.837 128.711 122.820 0.090 0.000 2.322 26 A HA 0.653 4.975 4.320 0.003 0.000 0.327 26 A C -0.375 177.274 177.584 0.109 0.000 1.134 26 A CA -0.850 51.243 52.037 0.094 0.000 0.831 26 A CB 0.848 19.993 19.000 0.243 0.000 1.288 26 A HN 0.647 nan 8.150 nan 0.000 0.472 27 K N 0.127 120.591 120.400 0.106 0.000 2.550 27 K HA 0.275 4.598 4.320 0.003 0.000 0.280 27 K C 1.187 177.842 176.600 0.091 0.000 0.987 27 K CA 1.418 57.766 56.287 0.102 0.000 1.048 27 K CB 0.052 32.615 32.500 0.106 0.000 0.879 27 K HN 1.544 nan 8.250 nan 0.000 0.491 28 G N 2.325 111.170 108.800 0.074 0.000 2.205 28 G HA2 -0.242 3.720 3.960 0.003 0.000 0.261 28 G HA3 -0.242 3.720 3.960 0.003 0.000 0.261 28 G C -0.235 174.671 174.900 0.011 0.000 0.980 28 G CA 0.127 45.251 45.100 0.039 0.000 0.632 28 G HN 0.670 nan 8.290 nan 0.000 0.533 29 D N 0.805 121.239 120.400 0.057 0.000 2.424 29 D HA 0.521 5.163 4.640 0.003 0.000 0.244 29 D C 0.491 176.798 176.300 0.010 0.000 1.134 29 D CA 0.518 54.539 54.000 0.036 0.000 0.881 29 D CB 0.880 41.828 40.800 0.246 0.000 1.191 29 D HN 0.141 nan 8.370 nan 0.000 0.445 30 K N 1.982 122.290 120.400 -0.153 0.000 2.507 30 K HA 0.326 4.648 4.320 0.003 0.000 0.253 30 K C -1.206 175.417 176.600 0.038 0.000 0.969 30 K CA -0.462 55.700 56.287 -0.208 0.000 0.908 30 K CB 0.763 32.818 32.500 -0.742 0.000 1.127 30 K HN 0.332 nan 8.250 nan 0.000 0.437 31 W N 4.522 126.033 121.300 0.352 0.000 2.551 31 W HA 0.438 5.100 4.660 0.003 0.000 0.330 31 W C -0.179 176.682 176.519 0.569 0.000 1.063 31 W CA -0.810 56.806 57.345 0.450 0.000 1.222 31 W CB 0.963 30.715 29.460 0.488 0.000 1.349 31 W HN 0.191 nan 8.180 nan 0.000 0.536 32 I N 4.727 125.698 120.570 0.669 0.000 2.331 32 I HA 0.189 4.361 4.170 0.003 0.000 0.292 32 I C -0.418 175.977 176.117 0.463 0.000 0.998 32 I CA -1.105 60.482 61.300 0.479 0.000 1.267 32 I CB 0.813 38.978 38.000 0.275 0.000 1.386 32 I HN 0.177 nan 8.210 nan 0.000 0.476 33 L N 9.149 130.602 121.223 0.383 0.000 2.262 33 L HA 0.383 4.725 4.340 0.003 0.000 0.288 33 L C -1.265 175.718 176.870 0.188 0.000 1.035 33 L CA -0.260 54.710 54.840 0.218 0.000 0.820 33 L CB 0.626 42.801 42.059 0.194 0.000 1.204 33 L HN 0.438 nan 8.230 nan 0.000 0.424 34 Y N 4.449 124.762 120.300 0.023 0.000 2.393 34 Y HA 0.822 5.374 4.550 0.003 0.000 0.341 34 Y C 0.101 176.042 175.900 0.069 0.000 0.988 34 Y CA -0.056 58.062 58.100 0.029 0.000 1.078 34 Y CB 1.894 40.325 38.460 -0.047 0.000 1.203 34 Y HN 0.732 nan 8.280 nan 0.000 0.453 35 G N 4.652 113.212 108.800 -0.400 0.000 2.489 35 G HA2 0.309 4.271 3.960 0.003 0.000 0.291 35 G HA3 0.309 4.271 3.960 0.003 0.000 0.291 35 G C -1.964 172.828 174.900 -0.180 0.000 1.487 35 G CA -1.137 43.930 45.100 -0.055 0.000 0.795 35 G HN 0.800 nan 8.290 nan 0.000 0.513 36 L N 0.826 122.044 121.223 -0.007 0.000 2.479 36 L HA 0.170 4.512 4.340 0.003 0.000 0.270 36 L C 0.679 177.514 176.870 -0.058 0.000 1.236 36 L CA -0.894 53.913 54.840 -0.055 0.000 0.823 36 L CB 0.226 42.278 42.059 -0.012 0.000 1.098 36 L HN 0.438 nan 8.230 nan 0.000 0.500 37 N N 1.371 120.021 118.700 -0.083 0.000 2.356 37 N HA 0.032 4.774 4.740 0.003 0.000 0.252 37 N C 0.919 176.409 175.510 -0.034 0.000 1.241 37 N CA 1.179 54.206 53.050 -0.039 0.000 0.861 37 N CB 0.795 39.246 38.487 -0.061 0.000 1.075 37 N HN 0.879 nan 8.380 nan 0.000 0.461 38 G N 0.520 109.310 108.800 -0.015 0.000 2.175 38 G HA2 -0.299 3.663 3.960 0.003 0.000 0.244 38 G HA3 -0.299 3.663 3.960 0.003 0.000 0.244 38 G C 0.876 175.769 174.900 -0.013 0.000 0.982 38 G CA 0.495 45.586 45.100 -0.015 0.000 0.641 38 G HN 0.781 nan 8.290 nan 0.000 0.527 39 A N -0.104 122.711 122.820 -0.009 0.000 2.167 39 A HA 0.531 4.853 4.320 0.003 0.000 0.214 39 A C 2.584 180.168 177.584 0.001 0.000 1.151 39 A CA 2.119 54.154 52.037 -0.004 0.000 0.735 39 A CB -0.416 18.593 19.000 0.015 0.000 0.802 39 A HN 2.486 nan 8.150 nan 0.000 0.467 40 G N -0.886 107.917 108.800 0.005 0.000 2.144 40 G HA2 -0.229 3.733 3.960 0.003 0.000 0.218 40 G HA3 -0.229 3.733 3.960 0.003 0.000 0.218 40 G C 0.840 175.752 174.900 0.019 0.000 0.988 40 G CA 0.562 45.668 45.100 0.010 0.000 0.659 40 G HN 0.467 nan 8.290 nan 0.000 0.522 41 K N -0.350 120.063 120.400 0.022 0.000 2.057 41 K HA -0.063 4.259 4.320 0.003 0.000 0.207 41 K C 2.554 179.193 176.600 0.065 0.000 1.049 41 K CA 1.813 58.121 56.287 0.036 0.000 0.931 41 K CB -0.278 32.241 32.500 0.031 0.000 0.714 41 K HN 0.330 nan 8.250 nan 0.000 0.440 42 T N 0.751 115.344 114.554 0.065 0.000 2.777 42 T HA -0.107 4.245 4.350 0.003 0.000 0.266 42 T C 1.895 176.642 174.700 0.078 0.000 1.040 42 T CA 1.712 63.864 62.100 0.088 0.000 1.141 42 T CB -0.293 68.624 68.868 0.081 0.000 0.868 42 T HN 0.284 nan 8.240 nan 0.000 0.444 43 T N 2.462 117.049 114.554 0.056 0.000 2.720 43 T HA -0.064 4.288 4.350 0.003 0.000 0.268 43 T C 1.853 176.585 174.700 0.054 0.000 1.037 43 T CA 0.843 62.973 62.100 0.050 0.000 1.144 43 T CB -0.444 68.445 68.868 0.034 0.000 0.864 43 T HN 0.110 nan 8.240 nan 0.000 0.444 44 L N 1.023 122.280 121.223 0.056 0.000 2.046 44 L HA 0.063 4.405 4.340 0.003 0.000 0.208 44 L C 2.136 179.058 176.870 0.087 0.000 1.077 44 L CA 1.526 56.410 54.840 0.074 0.000 0.747 44 L CB -0.773 41.332 42.059 0.075 0.000 0.896 44 L HN 0.258 nan 8.230 nan 0.000 0.432 45 L N -0.504 120.769 121.223 0.082 0.000 2.083 45 L HA -0.217 4.125 4.340 0.003 0.000 0.209 45 L C 2.259 179.111 176.870 -0.029 0.000 1.083 45 L CA 1.087 55.941 54.840 0.024 0.000 0.752 45 L CB -0.877 41.212 42.059 0.050 0.000 0.899 45 L HN 0.359 nan 8.230 nan 0.000 0.433 46 N N 0.388 119.117 118.700 0.048 0.000 2.149 46 N HA -0.150 4.592 4.740 0.003 0.000 0.188 46 N C 1.851 177.396 175.510 0.059 0.000 1.019 46 N CA 1.258 54.374 53.050 0.111 0.000 0.857 46 N CB -0.165 38.398 38.487 0.127 0.000 0.997 46 N HN 0.341 nan 8.380 nan 0.000 0.426 47 I N 0.628 121.218 120.570 0.033 0.000 2.202 47 I HA -0.216 3.956 4.170 0.003 0.000 0.242 47 I C 1.961 178.063 176.117 -0.025 0.000 1.091 47 I CA 0.862 62.170 61.300 0.013 0.000 1.368 47 I CB -0.322 37.689 38.000 0.019 0.000 1.058 47 I HN 0.082 nan 8.210 nan 0.000 0.410 48 L N 0.394 121.589 121.223 -0.047 0.000 2.046 48 L HA -0.207 4.135 4.340 0.003 0.000 0.208 48 L C 1.696 178.500 176.870 -0.108 0.000 1.077 48 L CA 1.765 56.550 54.840 -0.091 0.000 0.747 48 L CB -0.773 41.218 42.059 -0.113 0.000 0.896 48 L HN 0.313 nan 8.230 nan 0.000 0.432 49 N N -0.334 118.251 118.700 -0.193 0.000 2.521 49 N HA 0.126 4.868 4.740 0.003 0.000 0.188 49 N C 0.827 176.071 175.510 -0.443 0.000 1.146 49 N CA 0.513 53.351 53.050 -0.353 0.000 0.893 49 N CB 0.182 38.366 38.487 -0.505 0.000 0.975 49 N HN 0.341 nan 8.380 nan 0.000 0.451 50 A N -0.556 122.139 122.820 -0.209 0.000 2.872 50 A HA -0.256 4.067 4.320 0.003 0.000 0.273 50 A C 0.377 177.879 177.584 -0.138 0.000 1.442 50 A CA 0.852 52.825 52.037 -0.107 0.000 0.801 50 A CB -2.496 16.477 19.000 -0.045 0.000 1.031 50 A HN 0.485 nan 8.150 nan 0.000 0.582 51 Y N -0.415 119.890 120.300 0.009 0.000 2.420 51 Y HA 0.319 4.870 4.550 0.003 0.000 0.292 51 Y C 1.278 177.191 175.900 0.022 0.000 1.119 51 Y CA 1.271 59.379 58.100 0.013 0.000 1.229 51 Y CB 0.416 38.877 38.460 0.003 0.000 1.026 51 Y HN 0.616 nan 8.280 nan 0.000 0.554 52 E N 0.158 120.451 120.200 0.156 0.000 2.292 52 E HA 0.294 4.646 4.350 0.003 0.000 0.272 52 E C -2.723 173.913 176.600 0.061 0.000 0.881 52 E CA -2.368 54.091 56.400 0.099 0.000 0.754 52 E CB 2.523 32.274 29.700 0.086 0.000 1.201 52 E HN -0.190 nan 8.360 nan 0.000 0.425 53 P HA 0.206 nan 4.420 nan 0.000 0.288 53 P C -0.896 176.405 177.300 0.002 0.000 1.267 53 P CA -0.441 62.666 63.100 0.013 0.000 0.815 53 P CB 1.148 32.851 31.700 0.004 0.000 0.989 54 A N 2.657 125.468 122.820 -0.015 0.000 2.531 54 A HA 0.203 4.525 4.320 0.003 0.000 0.236 54 A C 1.463 179.035 177.584 -0.020 0.000 1.062 54 A CA 0.651 52.677 52.037 -0.017 0.000 0.760 54 A CB -0.602 18.380 19.000 -0.029 0.000 0.995 54 A HN 0.668 nan 8.150 nan 0.000 0.501 55 T N -0.952 113.594 114.554 -0.014 0.000 3.057 55 T HA 0.313 4.665 4.350 0.003 0.000 0.254 55 T C 0.639 175.327 174.700 -0.019 0.000 1.094 55 T CA 0.637 62.728 62.100 -0.014 0.000 1.088 55 T CB -0.486 68.377 68.868 -0.008 0.000 0.934 55 T HN 1.488 nan 8.240 nan 0.000 0.497 56 S N -0.865 114.823 115.700 -0.020 0.000 2.625 56 S HA 0.714 5.186 4.470 0.003 0.000 0.271 56 S C 0.128 174.714 174.600 -0.025 0.000 1.161 56 S CA -0.352 57.835 58.200 -0.022 0.000 0.820 56 S CB 1.370 64.561 63.200 -0.016 0.000 1.137 56 S HN 1.407 nan 8.310 nan 0.000 0.470 57 G N 0.467 109.251 108.800 -0.025 0.000 2.725 57 G HA2 0.262 4.224 3.960 0.003 0.000 0.220 57 G HA3 0.262 4.224 3.960 0.003 0.000 0.220 57 G C -0.203 174.674 174.900 -0.039 0.000 1.357 57 G CA 0.068 45.152 45.100 -0.027 0.000 0.866 57 G HN 2.325 nan 8.290 nan 0.000 0.548 58 T N -3.094 111.435 114.554 -0.042 0.000 2.841 58 T HA 0.696 5.048 4.350 0.003 0.000 0.283 58 T C -0.586 174.073 174.700 -0.068 0.000 1.000 58 T CA -0.304 61.761 62.100 -0.059 0.000 0.977 58 T CB 2.149 70.984 68.868 -0.055 0.000 0.979 58 T HN 1.507 nan 8.240 nan 0.000 0.446 59 V N 3.873 123.733 119.914 -0.091 0.000 2.409 59 V HA 0.559 4.681 4.120 0.003 0.000 0.291 59 V C -0.445 175.578 176.094 -0.117 0.000 1.020 59 V CA -0.872 61.367 62.300 -0.102 0.000 0.848 59 V CB 1.437 33.200 31.823 -0.100 0.000 0.990 59 V HN 0.988 nan 8.190 nan 0.000 0.430 60 N N 5.629 124.251 118.700 -0.130 0.000 2.483 60 N HA 0.472 5.214 4.740 0.003 0.000 0.267 60 N C -1.300 174.086 175.510 -0.207 0.000 0.998 60 N CA -0.371 52.597 53.050 -0.137 0.000 0.918 60 N CB 1.512 39.919 38.487 -0.134 0.000 1.215 60 N HN 0.614 nan 8.380 nan 0.000 0.500 61 L N 4.853 125.987 121.223 -0.147 0.000 2.301 61 L HA 0.444 4.786 4.340 0.003 0.000 0.278 61 L C -0.091 176.691 176.870 -0.147 0.000 1.022 61 L CA -0.786 53.899 54.840 -0.258 0.000 0.854 61 L CB 0.080 42.135 42.059 -0.006 0.000 1.226 61 L HN 0.478 nan 8.230 nan 0.000 0.429 62 F N 2.059 121.875 119.950 -0.224 0.000 3.091 62 F HA -0.254 4.275 4.527 0.004 0.000 0.288 62 F C 1.465 177.128 175.800 -0.228 0.000 0.907 62 F CA 0.819 58.626 58.000 -0.322 0.000 1.028 62 F CB -2.042 36.525 39.000 -0.722 0.000 1.022 62 F HN 0.816 nan 8.300 nan 0.000 0.665 63 G N -1.358 107.403 108.800 -0.065 0.000 2.195 63 G HA2 -0.317 3.645 3.960 0.003 0.000 0.246 63 G HA3 -0.317 3.645 3.960 0.003 0.000 0.246 63 G C 0.375 175.281 174.900 0.010 0.000 0.984 63 G CA 0.430 45.512 45.100 -0.029 0.000 0.633 63 G HN 0.565 nan 8.290 nan 0.000 0.525 72 S N 3.563 118.812 115.700 -0.753 0.000 2.543 72 S HA 0.743 5.215 4.470 0.003 0.000 0.271 72 S C 0.056 174.214 174.600 -0.736 0.000 1.148 72 S CA -0.287 57.563 58.200 -0.584 0.000 0.914 72 S CB 1.450 64.504 63.200 -0.244 0.000 1.096 72 S HN 1.482 nan 8.310 nan 0.000 0.471 73 A N 1.975 124.501 122.820 -0.490 0.000 1.933 73 A HA -0.035 4.287 4.320 0.003 0.000 0.218 73 A C 1.911 179.354 177.584 -0.235 0.000 1.175 73 A CA 1.727 53.575 52.037 -0.315 0.000 0.628 73 A CB -0.977 17.932 19.000 -0.152 0.000 0.814 73 A HN 0.978 nan 8.150 nan 0.000 0.444 74 E N -0.704 119.387 120.200 -0.182 0.000 2.085 74 E HA -0.179 4.174 4.350 0.003 0.000 0.194 74 E C 1.939 178.459 176.600 -0.133 0.000 0.994 74 E CA 1.726 58.049 56.400 -0.129 0.000 0.801 74 E CB -0.110 29.536 29.700 -0.091 0.000 0.743 74 E HN 0.601 nan 8.360 nan 0.000 0.453 75 T N 0.304 114.768 114.554 -0.150 0.000 2.777 75 T HA -0.114 4.238 4.350 0.003 0.000 0.266 75 T C 1.953 176.634 174.700 -0.032 0.000 1.040 75 T CA 1.133 63.171 62.100 -0.103 0.000 1.141 75 T CB -0.176 68.636 68.868 -0.092 0.000 0.868 75 T HN 0.016 nan 8.240 nan 0.000 0.444 76 V N 1.574 121.443 119.914 -0.075 0.000 2.332 76 V HA -0.196 3.927 4.120 0.003 0.000 0.248 76 V C 2.590 178.658 176.094 -0.043 0.000 1.055 76 V CA 1.684 63.993 62.300 0.015 0.000 1.038 76 V CB -0.540 31.285 31.823 0.004 0.000 0.651 76 V HN 0.395 nan 8.190 nan 0.000 0.450 77 R N -0.536 119.896 120.500 -0.113 0.000 2.189 77 R HA -0.121 4.221 4.340 0.003 0.000 0.223 77 R C 2.281 178.498 176.300 -0.137 0.000 1.092 77 R CA 0.899 56.921 56.100 -0.130 0.000 0.989 77 R CB -0.233 29.975 30.300 -0.152 0.000 0.876 77 R HN 0.634 nan 8.270 nan 0.000 0.457 78 Q N -0.640 119.053 119.800 -0.179 0.000 2.291 78 Q HA -0.154 4.188 4.340 0.003 0.000 0.206 78 Q C 0.865 176.615 176.000 -0.417 0.000 0.976 78 Q CA 1.215 56.858 55.803 -0.268 0.000 0.875 78 Q CB 0.026 28.583 28.738 -0.302 0.000 0.927 78 Q HN 0.582 nan 8.270 nan 0.000 0.450 79 H N -1.045 117.756 119.070 -0.448 0.000 2.548 79 H HA 0.226 4.784 4.556 0.004 0.000 0.265 79 H C -0.097 174.932 175.328 -0.498 0.000 0.969 79 H CA 0.227 55.857 56.048 -0.698 0.000 1.155 79 H CB 0.508 29.254 29.762 -1.693 0.000 1.394 79 H HN 0.049 nan 8.280 nan 0.000 0.570 80 I N 0.457 120.919 120.570 -0.181 0.000 2.465 80 I HA 0.358 4.530 4.170 0.003 0.000 0.291 80 I C 0.302 176.433 176.117 0.024 0.000 1.014 80 I CA -0.930 60.356 61.300 -0.023 0.000 1.093 80 I CB 2.254 40.265 38.000 0.020 0.000 1.267 80 I HN 0.077 nan 8.210 nan 0.000 0.431 81 G N 5.583 114.429 108.800 0.076 0.000 2.384 81 G HA2 0.520 4.482 3.960 0.003 0.000 0.316 81 G HA3 0.520 4.482 3.960 0.003 0.000 0.316 81 G C -1.372 173.667 174.900 0.231 0.000 1.160 81 G CA -0.187 44.979 45.100 0.111 0.000 0.936 81 G HN 0.334 nan 8.290 nan 0.000 0.455 82 F N 4.341 124.323 119.950 0.053 0.000 2.449 82 F HA 0.575 5.104 4.527 0.004 0.000 0.342 82 F C -0.619 175.224 175.800 0.072 0.000 1.127 82 F CA -1.560 56.485 58.000 0.075 0.000 0.975 82 F CB 2.109 41.169 39.000 0.101 0.000 1.146 82 F HN 0.228 nan 8.300 nan 0.000 0.444 83 V N 5.714 125.500 119.914 -0.213 0.000 2.313 83 V HA 0.554 4.676 4.120 0.003 0.000 0.278 83 V C -0.252 175.523 176.094 -0.532 0.000 1.017 83 V CA -0.266 61.859 62.300 -0.291 0.000 0.823 83 V CB 0.841 32.607 31.823 -0.095 0.000 1.010 83 V HN 0.825 nan 8.190 nan 0.000 0.443 84 S N 1.782 117.131 115.700 -0.585 0.000 2.661 84 S HA 0.473 4.945 4.470 0.003 0.000 0.285 84 S C 0.649 175.139 174.600 -0.183 0.000 1.138 84 S CA -0.418 57.515 58.200 -0.445 0.000 0.855 84 S CB 1.602 64.396 63.200 -0.677 0.000 1.136 84 S HN 0.874 nan 8.310 nan 0.000 0.484 85 H N 1.711 120.692 119.070 -0.148 0.000 2.387 85 H HA -0.028 4.530 4.556 0.004 0.000 0.299 85 H C 2.158 177.449 175.328 -0.062 0.000 1.090 85 H CA 2.873 58.874 56.048 -0.078 0.000 1.332 85 H CB -0.110 29.624 29.762 -0.047 0.000 1.386 85 H HN 0.522 nan 8.280 nan 0.000 0.516 86 S N -0.329 115.356 115.700 -0.024 0.000 2.383 86 S HA -0.167 4.305 4.470 0.003 0.000 0.229 86 S C 2.010 176.546 174.600 -0.107 0.000 1.030 86 S CA 1.516 59.684 58.200 -0.054 0.000 1.002 86 S CB -0.521 62.668 63.200 -0.018 0.000 0.829 86 S HN 0.379 nan 8.310 nan 0.000 0.467 87 L N 0.390 121.545 121.223 -0.113 0.000 2.209 87 L HA 0.268 4.610 4.340 0.003 0.000 0.207 87 L C 2.387 179.248 176.870 -0.014 0.000 1.094 87 L CA 0.533 55.331 54.840 -0.070 0.000 0.790 87 L CB -0.644 41.385 42.059 -0.051 0.000 0.932 87 L HN 0.262 nan 8.230 nan 0.000 0.447 88 L N -0.385 120.792 121.223 -0.076 0.000 2.187 88 L HA -0.170 4.172 4.340 0.003 0.000 0.213 88 L C 2.288 179.139 176.870 -0.031 0.000 1.100 88 L CA 1.694 56.507 54.840 -0.045 0.000 0.765 88 L CB -0.321 41.631 42.059 -0.178 0.000 0.904 88 L HN 0.224 nan 8.230 nan 0.000 0.437 89 E N -0.640 119.483 120.200 -0.128 0.000 2.442 89 E HA -0.043 4.309 4.350 0.003 0.000 0.195 89 E C 1.707 178.249 176.600 -0.096 0.000 1.030 89 E CA 0.132 56.466 56.400 -0.110 0.000 0.869 89 E CB 0.104 29.718 29.700 -0.144 0.000 0.857 89 E HN 0.462 nan 8.360 nan 0.000 0.505 90 K N 0.092 120.400 120.400 -0.154 0.000 2.365 90 K HA 0.030 4.352 4.320 0.003 0.000 0.199 90 K C 0.543 176.880 176.600 -0.438 0.000 1.045 90 K CA 0.299 56.397 56.287 -0.315 0.000 0.962 90 K CB -0.137 32.099 32.500 -0.441 0.000 0.759 90 K HN 0.030 nan 8.250 nan 0.000 0.469 91 F N 1.309 121.223 119.950 -0.061 0.000 2.399 91 F HA 0.245 4.774 4.527 0.004 0.000 0.328 91 F C 0.664 176.429 175.800 -0.058 0.000 1.084 91 F CA -0.723 57.245 58.000 -0.053 0.000 1.053 91 F CB 0.983 39.955 39.000 -0.048 0.000 1.209 91 F HN -0.202 nan 8.300 nan 0.000 0.502 92 Q N 0.979 120.862 119.800 0.139 0.000 2.266 92 Q HA 0.236 4.578 4.340 0.003 0.000 0.261 92 Q C 0.796 176.799 176.000 0.006 0.000 0.985 92 Q CA -0.716 55.107 55.803 0.033 0.000 0.873 92 Q CB 1.895 30.627 28.738 -0.010 0.000 1.306 92 Q HN 0.642 nan 8.270 nan 0.000 0.447 93 E N 1.372 121.543 120.200 -0.048 0.000 2.164 93 E HA -0.262 4.090 4.350 0.003 0.000 0.206 93 E C 1.327 177.826 176.600 -0.168 0.000 1.032 93 E CA 1.519 57.856 56.400 -0.105 0.000 0.832 93 E CB -0.125 29.492 29.700 -0.140 0.000 0.742 93 E HN 0.884 nan 8.360 nan 0.000 0.460 94 G N 0.493 109.160 108.800 -0.221 0.000 2.920 94 G HA2 -0.085 3.877 3.960 0.003 0.000 0.208 94 G HA3 -0.085 3.877 3.960 0.003 0.000 0.208 94 G C 0.009 174.772 174.900 -0.229 0.000 1.159 94 G CA -0.197 44.648 45.100 -0.425 0.000 0.784 94 G HN 0.139 nan 8.290 nan 0.000 0.535 95 E N 0.964 121.150 120.200 -0.023 0.000 2.289 95 E HA 0.242 4.594 4.350 0.003 0.000 0.278 95 E C 0.110 176.806 176.600 0.159 0.000 1.032 95 E CA -0.404 56.042 56.400 0.077 0.000 0.854 95 E CB 1.152 30.909 29.700 0.095 0.000 1.046 95 E HN 0.181 nan 8.360 nan 0.000 0.409 96 R N 1.768 122.382 120.500 0.189 0.000 2.590 96 R HA 0.017 4.359 4.340 0.003 0.000 0.274 96 R C 1.198 177.501 176.300 0.004 0.000 1.061 96 R CA -0.375 55.799 56.100 0.123 0.000 1.081 96 R CB 0.604 30.949 30.300 0.075 0.000 0.984 96 R HN 0.394 nan 8.270 nan 0.000 0.448 97 V N 3.350 123.248 119.914 -0.027 0.000 2.282 97 V HA -0.295 3.827 4.120 0.003 0.000 0.249 97 V C 2.126 178.147 176.094 -0.121 0.000 1.057 97 V CA 2.148 64.397 62.300 -0.085 0.000 1.032 97 V CB -0.517 31.269 31.823 -0.062 0.000 0.645 97 V HN 0.715 nan 8.190 nan 0.000 0.447 98 I N 0.381 120.880 120.570 -0.118 0.000 2.208 98 I HA -0.247 3.925 4.170 0.003 0.000 0.245 98 I C 2.081 178.119 176.117 -0.131 0.000 1.097 98 I CA 1.908 63.102 61.300 -0.177 0.000 1.363 98 I CB -0.545 37.319 38.000 -0.227 0.000 1.051 98 I HN 0.353 nan 8.210 nan 0.000 0.413 99 D N -0.237 120.117 120.400 -0.077 0.000 2.144 99 D HA -0.104 4.538 4.640 0.003 0.000 0.200 99 D C 2.403 178.668 176.300 -0.058 0.000 0.978 99 D CA 1.338 55.314 54.000 -0.041 0.000 0.833 99 D CB -0.156 40.648 40.800 0.006 0.000 0.961 99 D HN 0.304 nan 8.370 nan 0.000 0.470 100 V N 0.995 120.826 119.914 -0.139 0.000 2.343 100 V HA -0.195 3.927 4.120 0.003 0.000 0.247 100 V C 2.658 178.598 176.094 -0.257 0.000 1.051 100 V CA 0.991 63.097 62.300 -0.323 0.000 1.036 100 V CB -0.325 31.132 31.823 -0.610 0.000 0.654 100 V HN 0.045 nan 8.190 nan 0.000 0.451 101 V N -0.273 119.529 119.914 -0.187 0.000 2.270 101 V HA -0.232 3.890 4.120 0.003 0.000 0.245 101 V C 2.214 178.263 176.094 -0.075 0.000 1.043 101 V CA 2.055 64.277 62.300 -0.129 0.000 1.014 101 V CB -0.481 31.267 31.823 -0.125 0.000 0.645 101 V HN 0.414 nan 8.190 nan 0.000 0.447 102 I N 1.401 121.928 120.570 -0.070 0.000 2.181 102 I HA -0.338 3.834 4.170 0.003 0.000 0.247 102 I C 2.653 178.767 176.117 -0.004 0.000 1.081 102 I CA 2.158 63.437 61.300 -0.036 0.000 1.340 102 I CB -0.528 37.453 38.000 -0.031 0.000 1.036 102 I HN 0.532 nan 8.210 nan 0.000 0.417 103 S N 0.723 116.435 115.700 0.019 0.000 2.469 103 S HA -0.105 4.367 4.470 0.003 0.000 0.238 103 S C 2.002 176.645 174.600 0.071 0.000 0.998 103 S CA 0.981 59.223 58.200 0.071 0.000 0.957 103 S CB -0.927 62.373 63.200 0.168 0.000 0.764 103 S HN 0.533 nan 8.310 nan 0.000 0.514 104 G N 0.869 109.694 108.800 0.043 0.000 2.509 104 G HA2 0.376 4.338 3.960 0.003 0.000 0.218 104 G HA3 0.376 4.338 3.960 0.003 0.000 0.218 104 G C 0.574 175.478 174.900 0.008 0.000 1.124 104 G CA 0.369 45.489 45.100 0.033 0.000 0.776 104 G HN 0.858 nan 8.290 nan 0.000 0.547 116 D N 2.433 122.839 120.400 0.010 0.000 2.714 116 D HA 0.443 5.085 4.640 0.003 0.000 0.278 116 D C 0.161 176.472 176.300 0.019 0.000 1.102 116 D CA -0.596 53.411 54.000 0.013 0.000 1.108 116 D CB 0.639 41.445 40.800 0.010 0.000 1.444 116 D HN 0.267 nan 8.370 nan 0.000 0.568 117 D N -0.674 119.738 120.400 0.020 0.000 2.265 117 D HA -0.138 4.504 4.640 0.003 0.000 0.208 117 D C 1.220 177.539 176.300 0.031 0.000 0.977 117 D CA 1.044 55.060 54.000 0.027 0.000 0.871 117 D CB 0.154 40.965 40.800 0.020 0.000 0.925 117 D HN 0.614 nan 8.370 nan 0.000 0.485 118 E N -0.324 119.891 120.200 0.024 0.000 2.140 118 E HA 0.002 4.354 4.350 0.003 0.000 0.191 118 E C 2.150 178.766 176.600 0.027 0.000 0.973 118 E CA 0.058 56.473 56.400 0.024 0.000 0.829 118 E CB 0.183 29.893 29.700 0.017 0.000 0.781 118 E HN 0.171 nan 8.360 nan 0.000 0.466 119 I N 1.322 121.904 120.570 0.020 0.000 2.252 119 I HA -0.244 3.928 4.170 0.003 0.000 0.245 119 I C 2.761 178.888 176.117 0.018 0.000 1.102 119 I CA 0.806 62.114 61.300 0.014 0.000 1.385 119 I CB -0.290 37.714 38.000 0.005 0.000 1.064 119 I HN 0.075 nan 8.210 nan 0.000 0.414 120 R N 1.593 122.111 120.500 0.030 0.000 2.081 120 R HA -0.234 4.108 4.340 0.003 0.000 0.235 120 R C 1.897 178.258 176.300 0.102 0.000 1.131 120 R CA 2.363 58.491 56.100 0.048 0.000 0.960 120 R CB -0.894 29.447 30.300 0.069 0.000 0.856 120 R HN 0.341 nan 8.270 nan 0.000 0.436 121 N N 0.928 119.687 118.700 0.098 0.000 2.166 121 N HA -0.210 4.532 4.740 0.003 0.000 0.186 121 N C 1.753 177.322 175.510 0.098 0.000 1.019 121 N CA 1.877 54.993 53.050 0.110 0.000 0.856 121 N CB -0.192 38.333 38.487 0.064 0.000 0.993 121 N HN 0.461 nan 8.380 nan 0.000 0.426 122 E N -0.656 119.581 120.200 0.062 0.000 2.110 122 E HA -0.164 4.189 4.350 0.003 0.000 0.193 122 E C 1.718 178.343 176.600 0.042 0.000 0.988 122 E CA 1.065 57.496 56.400 0.052 0.000 0.804 122 E CB -0.218 29.500 29.700 0.031 0.000 0.745 122 E HN 0.513 nan 8.360 nan 0.000 0.458 123 A N 0.721 123.548 122.820 0.012 0.000 1.898 123 A HA -0.182 4.140 4.320 0.003 0.000 0.216 123 A C 1.997 179.550 177.584 -0.052 0.000 1.181 123 A CA 1.342 53.352 52.037 -0.045 0.000 0.620 123 A CB -0.715 18.223 19.000 -0.104 0.000 0.819 123 A HN 0.352 nan 8.150 nan 0.000 0.442 124 H N -0.307 118.767 119.070 0.007 0.000 2.389 124 H HA -0.070 4.486 4.556 0.001 0.000 0.299 124 H C 2.162 177.498 175.328 0.014 0.000 1.081 124 H CA 1.688 57.739 56.048 0.006 0.000 1.345 124 H CB 0.047 29.811 29.762 0.004 0.000 1.393 124 H HN 0.498 nan 8.280 nan 0.000 0.520 125 Q N 0.408 120.293 119.800 0.143 0.000 2.083 125 Q HA -0.047 4.295 4.340 0.003 0.000 0.198 125 Q C 2.780 178.835 176.000 0.092 0.000 0.969 125 Q CA 0.475 56.338 55.803 0.101 0.000 0.838 125 Q CB -0.375 28.417 28.738 0.089 0.000 0.900 125 Q HN 0.439 nan 8.270 nan 0.000 0.436 126 L N 0.238 121.511 121.223 0.083 0.000 2.093 126 L HA -0.151 4.191 4.340 0.003 0.000 0.208 126 L C 2.389 179.290 176.870 0.052 0.000 1.085 126 L CA 0.654 55.540 54.840 0.076 0.000 0.755 126 L CB -0.406 41.681 42.059 0.047 0.000 0.904 126 L HN 0.154 nan 8.230 nan 0.000 0.435 127 L N -0.343 120.901 121.223 0.034 0.000 2.083 127 L HA -0.248 4.094 4.340 0.003 0.000 0.209 127 L C 2.705 179.603 176.870 0.046 0.000 1.083 127 L CA 1.295 56.150 54.840 0.024 0.000 0.752 127 L CB -0.438 41.623 42.059 0.004 0.000 0.899 127 L HN 0.246 nan 8.230 nan 0.000 0.433 128 K N 0.021 120.459 120.400 0.064 0.000 2.032 128 K HA -0.218 4.104 4.320 0.003 0.000 0.209 128 K C 2.105 178.732 176.600 0.045 0.000 1.048 128 K CA 1.337 57.655 56.287 0.053 0.000 0.927 128 K CB -0.032 32.499 32.500 0.051 0.000 0.712 128 K HN 0.070 nan 8.250 nan 0.000 0.441 129 L N 0.605 121.862 121.223 0.058 0.000 2.127 129 L HA -0.142 4.201 4.340 0.003 0.000 0.211 129 L C 2.049 178.956 176.870 0.062 0.000 1.089 129 L CA 1.369 56.248 54.840 0.065 0.000 0.757 129 L CB -0.605 41.517 42.059 0.105 0.000 0.899 129 L HN 0.204 nan 8.230 nan 0.000 0.434 130 V N -3.172 116.775 119.914 0.054 0.000 3.596 130 V HA 0.591 4.713 4.120 0.003 0.000 0.289 130 V C 1.025 177.139 176.094 0.033 0.000 1.336 130 V CA 0.030 62.358 62.300 0.046 0.000 1.137 130 V CB -1.027 30.819 31.823 0.039 0.000 0.966 130 V HN 0.453 nan 8.190 nan 0.000 0.428 134 A N 1.329 124.164 122.820 0.024 0.000 2.019 134 A HA 0.012 4.334 4.320 0.003 0.000 0.219 134 A C 1.417 179.006 177.584 0.008 0.000 1.164 134 A CA 1.373 53.417 52.037 0.012 0.000 0.644 134 A CB -0.282 18.720 19.000 0.003 0.000 0.805 134 A HN 0.435 nan 8.150 nan 0.000 0.449 135 K N -0.668 119.738 120.400 0.010 0.000 2.498 135 K HA 0.403 4.725 4.320 0.003 0.000 0.207 135 K C 1.460 178.059 176.600 -0.001 0.000 1.033 135 K CA 0.374 56.663 56.287 0.003 0.000 1.138 135 K CB 0.350 32.855 32.500 0.009 0.000 0.860 135 K HN 0.361 nan 8.250 nan 0.000 0.490 136 A N 1.082 123.909 122.820 0.012 0.000 1.978 136 A HA -0.178 4.144 4.320 0.003 0.000 0.220 136 A C 1.842 179.414 177.584 -0.021 0.000 1.170 136 A CA 1.324 53.359 52.037 -0.004 0.000 0.636 136 A CB -0.027 19.013 19.000 0.067 0.000 0.810 136 A HN 0.188 nan 8.150 nan 0.000 0.448 137 Q N -0.047 119.745 119.800 -0.014 0.000 2.360 137 Q HA 0.097 4.439 4.340 0.003 0.000 0.202 137 Q C -0.017 175.910 176.000 -0.121 0.000 0.915 137 Q CA 0.319 56.092 55.803 -0.049 0.000 0.943 137 Q CB 0.088 28.802 28.738 -0.040 0.000 1.064 137 Q HN 0.625 nan 8.270 nan 0.000 0.511 138 Q N 0.358 120.110 119.800 -0.081 0.000 2.299 138 Q HA 0.153 4.495 4.340 0.003 0.000 0.246 138 Q C -0.472 175.516 176.000 -0.020 0.000 0.935 138 Q CA -0.415 55.345 55.803 -0.072 0.000 0.887 138 Q CB 0.247 29.013 28.738 0.046 0.000 1.223 138 Q HN 0.115 nan 8.270 nan 0.000 0.439 139 Y N 1.122 121.503 120.300 0.134 0.000 2.526 139 Y HA -0.039 4.514 4.550 0.006 0.000 0.330 139 Y C 1.633 177.495 175.900 -0.062 0.000 1.156 139 Y CA -0.234 57.843 58.100 -0.039 0.000 1.419 139 Y CB -0.046 38.273 38.460 -0.235 0.000 1.250 139 Y HN 0.664 nan 8.280 nan 0.000 0.540 140 I N 2.024 122.650 120.570 0.093 0.000 2.567 140 I HA -0.197 3.975 4.170 0.003 0.000 0.257 140 I C 2.149 178.268 176.117 0.004 0.000 1.184 140 I CA 1.500 62.814 61.300 0.023 0.000 1.451 140 I CB -0.272 37.708 38.000 -0.033 0.000 1.089 140 I HN 0.924 nan 8.210 nan 0.000 0.441 141 G N 0.071 108.832 108.800 -0.064 0.000 2.475 141 G HA2 -0.303 3.659 3.960 0.003 0.000 0.220 141 G HA3 -0.303 3.659 3.960 0.003 0.000 0.220 141 G C 1.126 175.987 174.900 -0.065 0.000 1.125 141 G CA 0.713 45.736 45.100 -0.129 0.000 0.755 141 G HN 0.450 nan 8.290 nan 0.000 0.565 142 Y N -0.425 119.923 120.300 0.080 0.000 2.529 142 Y HA 0.343 4.893 4.550 0.000 0.000 0.290 142 Y C 0.919 176.838 175.900 0.033 0.000 1.177 142 Y CA -0.875 57.259 58.100 0.057 0.000 1.305 142 Y CB -0.170 38.325 38.460 0.057 0.000 1.047 142 Y HN -0.021 nan 8.280 nan 0.000 0.522 143 L N -0.453 120.862 121.223 0.154 0.000 2.379 143 L HA 0.280 4.622 4.340 0.003 0.000 0.269 143 L C 0.827 177.738 176.870 0.069 0.000 1.084 143 L CA -0.700 54.196 54.840 0.094 0.000 0.802 143 L CB 0.954 43.047 42.059 0.056 0.000 1.175 143 L HN 0.012 nan 8.230 nan 0.000 0.448 144 S N -0.135 115.598 115.700 0.055 0.000 2.608 144 S HA 0.138 4.610 4.470 0.003 0.000 0.261 144 S C 1.131 175.755 174.600 0.040 0.000 1.314 144 S CA 0.004 58.232 58.200 0.047 0.000 0.992 144 S CB 0.547 63.772 63.200 0.041 0.000 0.935 144 S HN 0.663 nan 8.310 nan 0.000 0.564 145 T N 1.609 116.188 114.554 0.042 0.000 2.720 145 T HA -0.028 4.324 4.350 0.003 0.000 0.268 145 T C 2.058 176.779 174.700 0.036 0.000 1.037 145 T CA 1.703 63.829 62.100 0.043 0.000 1.144 145 T CB -1.254 67.648 68.868 0.057 0.000 0.864 145 T HN 0.862 nan 8.240 nan 0.000 0.444 146 G N 1.244 110.065 108.800 0.035 0.000 2.446 146 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 146 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 146 G C 1.468 176.381 174.900 0.022 0.000 1.168 146 G CA 0.839 45.956 45.100 0.029 0.000 0.771 146 G HN 0.524 nan 8.290 nan 0.000 0.551 147 E N 0.288 120.501 120.200 0.021 0.000 2.077 147 E HA -0.106 4.246 4.350 0.003 0.000 0.193 147 E C 2.563 179.164 176.600 0.002 0.000 0.989 147 E CA 0.980 57.389 56.400 0.015 0.000 0.800 147 E CB -0.082 29.631 29.700 0.021 0.000 0.746 147 E HN 0.373 nan 8.360 nan 0.000 0.452 148 K N 0.409 120.810 120.400 0.002 0.000 2.103 148 K HA -0.163 4.159 4.320 0.003 0.000 0.207 148 K C 2.272 178.858 176.600 -0.024 0.000 1.048 148 K CA 0.992 57.268 56.287 -0.018 0.000 0.930 148 K CB 0.027 32.521 32.500 -0.010 0.000 0.716 148 K HN 0.053 nan 8.250 nan 0.000 0.444 149 Q N 0.387 120.184 119.800 -0.004 0.000 2.119 149 Q HA -0.090 4.253 4.340 0.003 0.000 0.201 149 Q C 2.018 178.018 176.000 0.000 0.000 0.972 149 Q CA 1.270 57.072 55.803 -0.002 0.000 0.847 149 Q CB -0.016 28.732 28.738 0.016 0.000 0.903 149 Q HN 0.306 nan 8.270 nan 0.000 0.433 150 R N -0.098 120.405 120.500 0.005 0.000 2.092 150 R HA -0.002 4.340 4.340 0.003 0.000 0.231 150 R C 1.237 177.531 176.300 -0.010 0.000 1.119 150 R CA 0.254 56.360 56.100 0.011 0.000 0.970 150 R CB -0.069 30.241 30.300 0.017 0.000 0.864 150 R HN 0.016 nan 8.270 nan 0.000 0.440 154 A N 1.478 124.296 122.820 -0.004 0.000 1.902 154 A HA -0.205 4.117 4.320 0.003 0.000 0.217 154 A C 2.188 179.756 177.584 -0.027 0.000 1.181 154 A CA 2.305 54.335 52.037 -0.010 0.000 0.623 154 A CB -0.635 18.353 19.000 -0.020 0.000 0.818 154 A HN 0.404 nan 8.150 nan 0.000 0.443 155 R N -0.362 120.112 120.500 -0.045 0.000 2.091 155 R HA -0.156 4.186 4.340 0.003 0.000 0.238 155 R C 2.256 178.552 176.300 -0.007 0.000 1.136 155 R CA 1.564 57.641 56.100 -0.040 0.000 0.959 155 R CB -0.421 29.842 30.300 -0.062 0.000 0.856 155 R HN 0.452 nan 8.270 nan 0.000 0.437 156 A N 1.047 123.870 122.820 0.005 0.000 1.972 156 A HA 0.006 4.328 4.320 0.003 0.000 0.219 156 A C 1.289 178.869 177.584 -0.008 0.000 1.169 156 A CA 0.752 52.802 52.037 0.021 0.000 0.635 156 A CB -0.248 18.779 19.000 0.044 0.000 0.810 156 A HN 0.238 nan 8.150 nan 0.000 0.446 160 Q N 0.659 120.390 119.800 -0.115 0.000 2.383 160 Q HA -0.137 4.205 4.340 0.003 0.000 0.359 160 Q C -2.207 173.707 176.000 -0.144 0.000 1.291 160 Q CA 0.923 56.640 55.803 -0.143 0.000 1.076 160 Q CB -0.863 27.813 28.738 -0.103 0.000 1.193 160 Q HN 0.510 nan 8.270 nan 0.000 0.302 161 P HA -0.059 nan 4.420 nan 0.000 0.274 161 P C -0.207 177.047 177.300 -0.075 0.000 1.246 161 P CA -0.048 62.977 63.100 -0.124 0.000 0.795 161 P CB 0.827 32.480 31.700 -0.079 0.000 1.006 162 Q N -0.383 119.398 119.800 -0.032 0.000 2.376 162 Q HA 0.120 4.462 4.340 0.003 0.000 0.206 162 Q C 0.485 176.565 176.000 0.134 0.000 0.921 162 Q CA 0.585 56.433 55.803 0.076 0.000 0.911 162 Q CB 0.299 29.142 28.738 0.174 0.000 1.032 162 Q HN 0.406 nan 8.270 nan 0.000 0.510 163 V N -1.227 118.772 119.914 0.142 0.000 2.638 163 V HA 0.563 4.685 4.120 0.003 0.000 0.306 163 V C -1.150 175.023 176.094 0.132 0.000 1.052 163 V CA -1.322 61.075 62.300 0.162 0.000 0.885 163 V CB 1.823 33.776 31.823 0.218 0.000 0.999 163 V HN -0.005 nan 8.190 nan 0.000 0.424 164 L N 5.954 127.265 121.223 0.147 0.000 2.280 164 L HA 0.706 5.048 4.340 0.003 0.000 0.287 164 L C -0.632 176.375 176.870 0.228 0.000 1.023 164 L CA -0.158 54.781 54.840 0.165 0.000 0.819 164 L CB 0.908 43.054 42.059 0.146 0.000 1.212 164 L HN 0.719 nan 8.230 nan 0.000 0.420 165 I N 6.456 127.185 120.570 0.264 0.000 2.362 165 I HA 0.325 4.497 4.170 0.003 0.000 0.289 165 I C -0.934 175.374 176.117 0.317 0.000 0.994 165 I CA -0.523 60.971 61.300 0.324 0.000 1.158 165 I CB 1.419 39.630 38.000 0.351 0.000 1.315 165 I HN 0.477 nan 8.210 nan 0.000 0.451 166 L N 5.898 127.237 121.223 0.193 0.000 2.294 166 L HA 0.357 4.699 4.340 0.003 0.000 0.283 166 L C -0.376 176.444 176.870 -0.083 0.000 1.015 166 L CA -0.373 54.472 54.840 0.008 0.000 0.831 166 L CB 1.116 43.132 42.059 -0.072 0.000 1.217 166 L HN 0.452 nan 8.230 nan 0.000 0.420 167 D N 4.526 124.888 120.400 -0.063 0.000 2.411 167 D HA 0.117 4.759 4.640 0.003 0.000 0.225 167 D C 0.061 176.282 176.300 -0.132 0.000 1.156 167 D CA -0.125 53.856 54.000 -0.032 0.000 0.874 167 D CB 0.397 41.238 40.800 0.069 0.000 1.034 167 D HN 0.534 nan 8.370 nan 0.000 0.502 168 E N 2.829 122.899 120.200 -0.216 0.000 2.183 168 E HA -0.183 4.169 4.350 0.003 0.000 0.196 168 E C -1.605 174.891 176.600 -0.173 0.000 1.364 168 E CA 0.117 56.381 56.400 -0.227 0.000 0.700 168 E CB -0.444 29.152 29.700 -0.173 0.000 1.106 168 E HN 0.563 nan 8.360 nan 0.000 0.347 169 P HA -0.112 nan 4.420 nan 0.000 0.226 169 P C 0.792 178.083 177.300 -0.015 0.000 1.153 169 P CA 1.336 64.366 63.100 -0.117 0.000 0.777 169 P CB 0.336 31.951 31.700 -0.142 0.000 0.794 170 A N -0.416 122.413 122.820 0.016 0.000 2.379 170 A HA 0.510 4.832 4.320 0.003 0.000 0.236 170 A C 1.166 178.793 177.584 0.073 0.000 1.272 170 A CA -0.115 51.970 52.037 0.079 0.000 0.886 170 A CB -0.707 18.384 19.000 0.152 0.000 0.962 170 A HN 0.214 nan 8.150 nan 0.000 0.504 171 A N -0.609 122.238 122.820 0.045 0.000 2.548 171 A HA 0.438 4.760 4.320 0.003 0.000 0.247 171 A C 1.675 179.296 177.584 0.061 0.000 1.067 171 A CA 0.702 52.771 52.037 0.054 0.000 0.757 171 A CB -0.639 18.367 19.000 0.011 0.000 0.996 171 A HN 1.937 nan 8.150 nan 0.000 0.504 172 G N 1.323 110.163 108.800 0.067 0.000 2.234 172 G HA2 -0.224 3.738 3.960 0.003 0.000 0.260 172 G HA3 -0.224 3.738 3.960 0.003 0.000 0.260 172 G C 0.203 175.139 174.900 0.060 0.000 0.987 172 G CA 0.411 45.547 45.100 0.060 0.000 0.625 172 G HN 0.859 nan 8.290 nan 0.000 0.532 173 L N 2.087 123.348 121.223 0.062 0.000 2.380 173 L HA 0.457 4.799 4.340 0.003 0.000 0.273 173 L C 0.950 177.857 176.870 0.062 0.000 1.138 173 L CA -0.465 54.410 54.840 0.057 0.000 0.832 173 L CB 0.473 42.564 42.059 0.053 0.000 1.124 173 L HN 0.446 nan 8.230 nan 0.000 0.454 174 D N 1.018 121.457 120.400 0.065 0.000 2.414 174 D HA -0.065 4.577 4.640 0.003 0.000 0.259 174 D C 0.887 177.261 176.300 0.124 0.000 1.269 174 D CA -0.297 53.759 54.000 0.094 0.000 1.028 174 D CB 0.427 41.282 40.800 0.092 0.000 1.093 174 D HN 0.411 nan 8.370 nan 0.000 0.545 175 F N -0.191 119.770 119.950 0.017 0.000 2.095 175 F HA -0.134 4.395 4.527 0.004 0.000 0.298 175 F C 1.885 177.702 175.800 0.029 0.000 1.104 175 F CA 1.404 59.417 58.000 0.022 0.000 1.232 175 F CB -0.086 38.925 39.000 0.019 0.000 0.987 175 F HN 0.188 nan 8.300 nan 0.000 0.475 176 I N 0.647 121.211 120.570 -0.010 0.000 2.252 176 I HA -0.210 3.962 4.170 0.003 0.000 0.245 176 I C 2.743 178.791 176.117 -0.116 0.000 1.102 176 I CA 1.428 62.660 61.300 -0.113 0.000 1.385 176 I CB -2.136 35.880 38.000 0.027 0.000 1.064 176 I HN 0.253 nan 8.210 nan 0.000 0.414 177 A N 0.726 123.521 122.820 -0.041 0.000 1.898 177 A HA -0.224 4.098 4.320 0.003 0.000 0.216 177 A C 2.549 180.113 177.584 -0.034 0.000 1.181 177 A CA 1.596 53.621 52.037 -0.020 0.000 0.620 177 A CB -0.659 18.350 19.000 0.015 0.000 0.819 177 A HN 0.340 nan 8.150 nan 0.000 0.442 178 R N -0.415 120.056 120.500 -0.047 0.000 2.083 178 R HA -0.165 4.177 4.340 0.003 0.000 0.237 178 R C 1.814 178.061 176.300 -0.089 0.000 1.137 178 R CA 1.758 57.837 56.100 -0.036 0.000 0.951 178 R CB -0.216 30.078 30.300 -0.011 0.000 0.851 178 R HN 0.448 nan 8.270 nan 0.000 0.434 179 E N 0.180 120.243 120.200 -0.229 0.000 2.150 179 E HA -0.082 4.270 4.350 0.003 0.000 0.193 179 E C 2.058 178.586 176.600 -0.121 0.000 0.985 179 E CA 0.948 57.206 56.400 -0.237 0.000 0.814 179 E CB -0.132 29.291 29.700 -0.461 0.000 0.752 179 E HN 0.274 nan 8.360 nan 0.000 0.466 180 S N 1.368 117.010 115.700 -0.097 0.000 2.359 180 S HA -0.141 4.331 4.470 0.003 0.000 0.224 180 S C 2.036 176.635 174.600 -0.002 0.000 1.035 180 S CA 0.958 59.134 58.200 -0.040 0.000 1.018 180 S CB -0.323 62.861 63.200 -0.028 0.000 0.876 180 S HN 0.226 nan 8.310 nan 0.000 0.448 181 L N 1.312 122.542 121.223 0.012 0.000 2.017 181 L HA -0.078 4.265 4.340 0.003 0.000 0.208 181 L C 2.057 178.973 176.870 0.077 0.000 1.073 181 L CA 1.386 56.258 54.840 0.054 0.000 0.745 181 L CB -0.265 41.837 42.059 0.071 0.000 0.894 181 L HN 0.293 nan 8.230 nan 0.000 0.432 182 L N -1.138 120.116 121.223 0.051 0.000 2.046 182 L HA -0.209 4.133 4.340 0.003 0.000 0.208 182 L C 2.788 179.694 176.870 0.060 0.000 1.077 182 L CA 1.408 56.279 54.840 0.051 0.000 0.747 182 L CB -0.675 41.380 42.059 -0.008 0.000 0.896 182 L HN 0.340 nan 8.230 nan 0.000 0.432 183 S N 0.105 115.821 115.700 0.027 0.000 2.382 183 S HA -0.151 4.321 4.470 0.003 0.000 0.228 183 S C 2.016 176.647 174.600 0.052 0.000 1.027 183 S CA 0.887 59.104 58.200 0.028 0.000 0.991 183 S CB -0.075 63.126 63.200 0.002 0.000 0.823 183 S HN 0.199 nan 8.310 nan 0.000 0.469 184 I N 2.010 122.616 120.570 0.060 0.000 2.208 184 I HA -0.131 4.041 4.170 0.003 0.000 0.245 184 I C 2.229 178.412 176.117 0.111 0.000 1.097 184 I CA 1.152 62.498 61.300 0.076 0.000 1.363 184 I CB -1.489 36.554 38.000 0.071 0.000 1.051 184 I HN 0.372 nan 8.210 nan 0.000 0.413 185 L N 0.082 121.394 121.223 0.149 0.000 2.083 185 L HA -0.232 4.110 4.340 0.003 0.000 0.209 185 L C 2.153 179.122 176.870 0.166 0.000 1.083 185 L CA 1.249 56.216 54.840 0.211 0.000 0.752 185 L CB -0.704 41.563 42.059 0.347 0.000 0.899 185 L HN 0.199 nan 8.230 nan 0.000 0.433 186 D N -0.738 119.740 120.400 0.129 0.000 2.117 186 D HA -0.175 4.467 4.640 0.003 0.000 0.197 186 D C 2.376 178.709 176.300 0.054 0.000 0.987 186 D CA 1.445 55.491 54.000 0.078 0.000 0.829 186 D CB -0.095 40.741 40.800 0.059 0.000 0.961 186 D HN 0.105 nan 8.370 nan 0.000 0.460 187 S N -0.308 115.427 115.700 0.058 0.000 2.368 187 S HA -0.071 4.402 4.470 0.003 0.000 0.225 187 S C 2.078 176.714 174.600 0.060 0.000 1.030 187 S CA 0.619 58.845 58.200 0.044 0.000 0.999 187 S CB -0.274 62.952 63.200 0.043 0.000 0.844 187 S HN 0.168 nan 8.310 nan 0.000 0.459 188 L N 0.960 122.248 121.223 0.109 0.000 2.083 188 L HA -0.056 4.286 4.340 0.003 0.000 0.209 188 L C 2.824 179.803 176.870 0.182 0.000 1.083 188 L CA 1.431 56.382 54.840 0.186 0.000 0.752 188 L CB -0.606 41.577 42.059 0.206 0.000 0.899 188 L HN 0.374 nan 8.230 nan 0.000 0.433 189 S N -0.462 115.301 115.700 0.105 0.000 2.402 189 S HA -0.181 4.291 4.470 0.003 0.000 0.229 189 S C 1.591 176.209 174.600 0.030 0.000 1.021 189 S CA 1.379 59.615 58.200 0.060 0.000 0.974 189 S CB -0.186 63.009 63.200 -0.008 0.000 0.800 189 S HN 0.395 nan 8.310 nan 0.000 0.484 190 D N 0.938 121.343 120.400 0.008 0.000 2.117 190 D HA -0.001 4.642 4.640 0.003 0.000 0.198 190 D C 2.192 178.446 176.300 -0.076 0.000 0.982 190 D CA 1.220 55.204 54.000 -0.027 0.000 0.828 190 D CB -0.577 40.207 40.800 -0.027 0.000 0.967 190 D HN 0.384 nan 8.370 nan 0.000 0.464 191 S N -0.642 114.982 115.700 -0.127 0.000 2.406 191 S HA -0.086 4.386 4.470 0.003 0.000 0.228 191 S C 0.207 174.470 174.600 -0.563 0.000 1.020 191 S CA 0.585 58.561 58.200 -0.373 0.000 0.965 191 S CB -0.002 62.907 63.200 -0.484 0.000 0.798 191 S HN 0.272 nan 8.310 nan 0.000 0.488 192 Y N 0.257 120.564 120.300 0.012 0.000 2.662 192 Y HA 0.373 4.924 4.550 0.003 0.000 0.358 192 Y C -2.339 173.567 175.900 0.010 0.000 1.041 192 Y CA -2.487 55.621 58.100 0.015 0.000 1.184 192 Y CB 0.670 39.144 38.460 0.023 0.000 1.114 192 Y HN 0.066 nan 8.280 nan 0.000 0.650 193 P HA -0.164 nan 4.420 nan 0.000 0.218 193 P C 1.579 178.919 177.300 0.066 0.000 1.148 193 P CA 1.923 65.055 63.100 0.054 0.000 0.822 193 P CB 0.215 31.930 31.700 0.025 0.000 0.784 194 T N -4.056 110.555 114.554 0.095 0.000 3.100 194 T HA 0.075 4.427 4.350 0.003 0.000 0.253 194 T C 0.650 175.407 174.700 0.094 0.000 1.118 194 T CA -0.230 61.922 62.100 0.088 0.000 1.058 194 T CB -0.814 68.108 68.868 0.090 0.000 0.953 194 T HN -0.118 nan 8.240 nan 0.000 0.515 195 L N 2.742 124.030 121.223 0.109 0.000 2.462 195 L HA 0.601 4.943 4.340 0.003 0.000 0.272 195 L C 0.358 177.277 176.870 0.082 0.000 1.166 195 L CA -0.527 54.367 54.840 0.089 0.000 0.880 195 L CB -0.297 41.812 42.059 0.084 0.000 1.142 195 L HN 0.337 nan 8.230 nan 0.000 0.473 199 Y N 7.154 127.677 120.300 0.372 0.000 2.356 199 Y HA 0.679 5.231 4.550 0.003 0.000 0.334 199 Y C -0.843 175.126 175.900 0.115 0.000 0.958 199 Y CA -0.668 57.499 58.100 0.112 0.000 1.196 199 Y CB 1.301 39.533 38.460 -0.380 0.000 1.137 199 Y HN 0.261 nan 8.280 nan 0.000 0.485 200 V N 6.042 125.917 119.914 -0.064 0.000 2.407 200 V HA 0.551 4.673 4.120 0.003 0.000 0.278 200 V C 0.009 176.046 176.094 -0.095 0.000 1.037 200 V CA -0.211 62.097 62.300 0.014 0.000 0.900 200 V CB 1.179 33.022 31.823 0.034 0.000 0.983 200 V HN 0.857 nan 8.190 nan 0.000 0.459 201 T N 2.375 116.940 114.554 0.018 0.000 2.840 201 T HA 0.475 4.827 4.350 0.003 0.000 0.317 201 T C -0.477 174.131 174.700 -0.152 0.000 1.401 201 T CA -0.469 61.611 62.100 -0.033 0.000 1.028 201 T CB 1.222 70.266 68.868 0.293 0.000 1.317 201 T HN 0.985 nan 8.240 nan 0.000 0.495 202 H N 1.363 120.322 119.070 -0.184 0.000 2.512 202 H HA 0.586 5.144 4.556 0.004 0.000 0.276 202 H C -1.073 173.929 175.328 -0.542 0.000 1.126 202 H CA -0.943 54.786 56.048 -0.532 0.000 1.060 202 H CB -0.631 28.769 29.762 -0.603 0.000 1.646 202 H HN 0.210 nan 8.280 nan 0.000 0.571 203 F N 1.546 121.744 119.950 0.414 0.000 2.539 203 F HA 0.252 4.781 4.527 0.003 0.000 0.328 203 F C 1.220 177.226 175.800 0.343 0.000 1.148 203 F CA -1.537 56.703 58.000 0.400 0.000 0.940 203 F CB 1.469 40.644 39.000 0.292 0.000 1.194 203 F HN 0.176 nan 8.300 nan 0.000 0.438 204 I N -1.304 119.544 120.570 0.464 0.000 2.756 204 I HA -0.059 4.113 4.170 0.003 0.000 0.262 204 I C 1.240 177.523 176.117 0.276 0.000 1.225 204 I CA 1.247 62.686 61.300 0.231 0.000 1.472 204 I CB -0.131 37.870 38.000 0.002 0.000 1.094 204 I HN 0.459 nan 8.210 nan 0.000 0.454 205 E N 1.794 122.189 120.200 0.324 0.000 2.333 205 E HA -0.179 4.173 4.350 0.003 0.000 0.198 205 E C 1.688 178.413 176.600 0.209 0.000 1.007 205 E CA 1.177 57.737 56.400 0.266 0.000 0.845 205 E CB -0.202 29.635 29.700 0.229 0.000 0.766 205 E HN 0.674 nan 8.360 nan 0.000 0.507 206 E N -0.114 120.207 120.200 0.202 0.000 2.478 206 E HA 0.062 4.414 4.350 0.003 0.000 0.194 206 E C -0.094 176.433 176.600 -0.123 0.000 1.045 206 E CA -0.075 56.370 56.400 0.074 0.000 0.868 206 E CB 0.267 30.072 29.700 0.175 0.000 0.885 206 E HN 0.275 nan 8.360 nan 0.000 0.505 207 I N 2.758 123.326 120.570 -0.003 0.000 2.322 207 I HA 0.022 4.194 4.170 0.003 0.000 0.292 207 I C 0.719 176.885 176.117 0.082 0.000 1.060 207 I CA -0.309 60.970 61.300 -0.036 0.000 1.309 207 I CB 0.591 38.640 38.000 0.081 0.000 1.415 207 I HN -0.038 nan 8.210 nan 0.000 0.492 208 T N 2.350 116.925 114.554 0.035 0.000 2.902 208 T HA 0.453 4.805 4.350 0.003 0.000 0.280 208 T C 1.261 176.068 174.700 0.177 0.000 0.992 208 T CA -0.350 61.816 62.100 0.111 0.000 1.015 208 T CB 1.914 70.845 68.868 0.105 0.000 1.044 208 T HN 0.578 nan 8.240 nan 0.000 0.520 209 A N 1.275 124.158 122.820 0.106 0.000 2.032 209 A HA -0.159 4.163 4.320 0.003 0.000 0.221 209 A C 2.234 179.862 177.584 0.073 0.000 1.165 209 A CA 2.122 54.206 52.037 0.079 0.000 0.645 209 A CB -1.469 17.541 19.000 0.017 0.000 0.807 209 A HN 0.943 nan 8.150 nan 0.000 0.453 210 N N -0.946 117.803 118.700 0.081 0.000 2.149 210 N HA -0.112 4.630 4.740 0.003 0.000 0.188 210 N C -0.108 175.331 175.510 -0.118 0.000 1.019 210 N CA 0.888 53.929 53.050 -0.016 0.000 0.857 210 N CB -0.374 38.113 38.487 0.000 0.000 0.997 210 N HN 0.391 nan 8.380 nan 0.000 0.426 211 F N 0.302 120.251 119.950 -0.002 0.000 2.405 211 F HA 0.174 4.703 4.527 0.003 0.000 0.358 211 F C 1.354 177.141 175.800 -0.021 0.000 1.151 211 F CA -0.434 57.565 58.000 -0.001 0.000 1.161 211 F CB 0.925 39.928 39.000 0.004 0.000 1.245 211 F HN 0.080 nan 8.300 nan 0.000 0.545 212 S N 1.233 116.926 115.700 -0.011 0.000 2.523 212 S HA 0.271 4.743 4.470 0.003 0.000 0.217 212 S C 0.289 174.799 174.600 -0.150 0.000 0.996 212 S CA -0.363 57.804 58.200 -0.055 0.000 0.921 212 S CB 0.044 63.187 63.200 -0.095 0.000 0.829 212 S HN 0.441 nan 8.310 nan 0.000 0.495 213 K N 0.736 120.981 120.400 -0.259 0.000 2.318 213 K HA 0.712 5.035 4.320 0.003 0.000 0.249 213 K C -1.497 174.995 176.600 -0.181 0.000 0.942 213 K CA -0.664 55.312 56.287 -0.519 0.000 0.808 213 K CB 2.437 34.079 32.500 -1.430 0.000 1.189 213 K HN 0.240 nan 8.250 nan 0.000 0.428 214 I N 2.511 123.067 120.570 -0.024 0.000 2.722 214 I HA 0.394 4.566 4.170 0.003 0.000 0.295 214 I C -1.904 174.420 176.117 0.344 0.000 1.161 214 I CA -1.073 60.363 61.300 0.228 0.000 1.032 214 I CB 1.744 39.746 38.000 0.004 0.000 1.244 214 I HN 0.585 nan 8.210 nan 0.000 0.421 215 L N 7.906 129.286 121.223 0.261 0.000 2.319 215 L HA 0.561 4.903 4.340 0.003 0.000 0.281 215 L C -1.508 175.300 176.870 -0.103 0.000 1.005 215 L CA -0.632 54.179 54.840 -0.047 0.000 0.828 215 L CB 1.347 43.088 42.059 -0.529 0.000 1.227 215 L HN 0.565 nan 8.230 nan 0.000 0.415 216 L N 5.863 126.993 121.223 -0.156 0.000 2.260 216 L HA 0.365 4.707 4.340 0.003 0.000 0.289 216 L C -0.616 176.257 176.870 0.006 0.000 1.057 216 L CA -0.408 54.299 54.840 -0.222 0.000 0.811 216 L CB 1.432 43.115 42.059 -0.626 0.000 1.184 216 L HN 0.507 nan 8.230 nan 0.000 0.429 217 L N 5.358 126.674 121.223 0.155 0.000 2.313 217 L HA 0.498 4.840 4.340 0.003 0.000 0.283 217 L C -0.485 176.549 176.870 0.273 0.000 1.013 217 L CA -0.036 54.893 54.840 0.150 0.000 0.816 217 L CB 1.320 43.390 42.059 0.019 0.000 1.236 217 L HN 0.490 nan 8.230 nan 0.000 0.419 218 K N 3.785 124.271 120.400 0.143 0.000 2.535 218 K HA 0.303 4.625 4.320 0.003 0.000 0.250 218 K C -1.003 175.579 176.600 -0.031 0.000 0.948 218 K CA -0.478 55.799 56.287 -0.017 0.000 0.796 218 K CB 1.183 33.570 32.500 -0.189 0.000 1.216 218 K HN 0.645 nan 8.250 nan 0.000 0.432 219 D N 3.360 123.733 120.400 -0.045 0.000 2.701 219 D HA -0.198 4.444 4.640 0.003 0.000 0.235 219 D C 0.624 176.912 176.300 -0.020 0.000 1.155 219 D CA 1.984 55.963 54.000 -0.034 0.000 0.649 219 D CB -1.118 39.657 40.800 -0.043 0.000 1.050 219 D HN 1.103 nan 8.370 nan 0.000 0.425 220 G N -0.439 108.353 108.800 -0.013 0.000 2.155 220 G HA2 -0.342 3.620 3.960 0.003 0.000 0.257 220 G HA3 -0.342 3.620 3.960 0.003 0.000 0.257 220 G C 0.117 175.007 174.900 -0.016 0.000 0.983 220 G CA 0.659 45.752 45.100 -0.012 0.000 0.676 220 G HN 0.527 nan 8.290 nan 0.000 0.528 221 Q N -0.285 119.508 119.800 -0.012 0.000 2.375 221 Q HA 0.589 4.931 4.340 0.003 0.000 0.271 221 Q C -0.329 175.664 176.000 -0.011 0.000 1.074 221 Q CA -0.466 55.328 55.803 -0.014 0.000 0.808 221 Q CB 2.071 30.804 28.738 -0.008 0.000 1.327 221 Q HN 0.229 nan 8.270 nan 0.000 0.441 222 S N 2.658 118.332 115.700 -0.042 0.000 2.430 222 S HA 0.144 4.616 4.470 0.003 0.000 0.282 222 S C 0.920 175.511 174.600 -0.015 0.000 1.186 222 S CA -0.438 57.724 58.200 -0.064 0.000 1.060 222 S CB 0.126 63.246 63.200 -0.133 0.000 0.966 222 S HN 0.530 nan 8.310 nan 0.000 0.501 223 I N 3.916 124.504 120.570 0.029 0.000 2.385 223 I HA 0.145 4.318 4.170 0.003 0.000 0.244 223 I C 1.113 177.234 176.117 0.008 0.000 1.089 223 I CA 1.210 62.545 61.300 0.059 0.000 1.410 223 I CB -1.015 37.107 38.000 0.203 0.000 1.117 223 I HN 0.649 nan 8.210 nan 0.000 0.429 224 Q N 0.719 120.496 119.800 -0.039 0.000 2.421 224 Q HA 0.551 4.893 4.340 0.003 0.000 0.280 224 Q C -1.124 174.847 176.000 -0.049 0.000 1.085 224 Q CA -0.635 55.138 55.803 -0.051 0.000 0.807 224 Q CB 2.985 31.673 28.738 -0.083 0.000 1.405 224 Q HN 0.287 nan 8.270 nan 0.000 0.419 225 Q N -0.174 119.631 119.800 0.008 0.000 2.340 225 Q HA 0.869 5.211 4.340 0.003 0.000 0.276 225 Q C -0.647 175.425 176.000 0.120 0.000 1.048 225 Q CA -0.880 54.985 55.803 0.103 0.000 0.832 225 Q CB 2.583 31.415 28.738 0.157 0.000 1.373 225 Q HN 0.786 nan 8.270 nan 0.000 0.409 226 G N 0.727 109.591 108.800 0.106 0.000 2.455 226 G HA2 0.449 4.411 3.960 0.003 0.000 0.223 226 G HA3 0.449 4.411 3.960 0.003 0.000 0.223 226 G C -1.583 173.264 174.900 -0.089 0.000 1.226 226 G CA -0.379 44.729 45.100 0.013 0.000 0.948 226 G HN 0.966 nan 8.290 nan 0.000 0.478 227 A N -0.198 122.575 122.820 -0.079 0.000 2.409 227 A HA 0.603 4.925 4.320 0.003 0.000 0.262 227 A C 1.631 179.170 177.584 -0.075 0.000 1.113 227 A CA 0.471 52.454 52.037 -0.090 0.000 0.790 227 A CB 1.038 20.006 19.000 -0.054 0.000 1.046 227 A HN 1.466 nan 8.150 nan 0.000 0.496 228 V N 2.517 122.387 119.914 -0.074 0.000 2.324 228 V HA -0.327 3.795 4.120 0.003 0.000 0.250 228 V C 2.558 178.623 176.094 -0.049 0.000 1.060 228 V CA 2.702 64.945 62.300 -0.096 0.000 1.042 228 V CB -1.021 30.784 31.823 -0.031 0.000 0.650 228 V HN 1.096 nan 8.190 nan 0.000 0.450 229 E N -0.263 119.977 120.200 0.068 0.000 2.204 229 E HA -0.236 4.116 4.350 0.003 0.000 0.194 229 E C 1.424 178.063 176.600 0.065 0.000 0.989 229 E CA 1.577 58.064 56.400 0.145 0.000 0.824 229 E CB -0.294 29.480 29.700 0.124 0.000 0.756 229 E HN 0.585 nan 8.360 nan 0.000 0.477 230 D N 0.787 121.191 120.400 0.006 0.000 2.216 230 D HA 0.059 4.701 4.640 0.003 0.000 0.208 230 D C 2.106 178.382 176.300 -0.040 0.000 0.960 230 D CA 0.666 54.661 54.000 -0.009 0.000 0.861 230 D CB 0.107 40.898 40.800 -0.015 0.000 0.985 230 D HN 0.299 nan 8.370 nan 0.000 0.493 231 I N 0.538 121.057 120.570 -0.085 0.000 2.429 231 I HA -0.052 4.120 4.170 0.003 0.000 0.247 231 I C 0.993 176.996 176.117 -0.191 0.000 1.099 231 I CA 0.243 61.462 61.300 -0.135 0.000 1.422 231 I CB 0.196 38.101 38.000 -0.159 0.000 1.112 231 I HN -0.194 nan 8.210 nan 0.000 0.430 232 L N 3.375 124.441 121.223 -0.262 0.000 2.400 232 L HA 0.057 4.399 4.340 0.003 0.000 0.262 232 L C 0.219 177.006 176.870 -0.138 0.000 1.309 232 L CA 0.049 54.684 54.840 -0.342 0.000 1.186 232 L CB -1.253 40.353 42.059 -0.754 0.000 1.375 232 L HN 0.370 nan 8.230 nan 0.000 0.433 233 T N -3.537 110.967 114.554 -0.083 0.000 2.916 233 T HA 0.290 4.642 4.350 0.003 0.000 0.292 233 T C 1.061 175.766 174.700 0.008 0.000 1.055 233 T CA -0.665 61.434 62.100 -0.000 0.000 1.009 233 T CB 1.938 70.811 68.868 0.008 0.000 1.118 233 T HN 0.181 nan 8.240 nan 0.000 0.497 234 S N 0.481 116.207 115.700 0.044 0.000 2.372 234 S HA -0.189 4.283 4.470 0.003 0.000 0.227 234 S C 1.749 176.379 174.600 0.049 0.000 1.044 234 S CA 1.816 60.051 58.200 0.058 0.000 1.050 234 S CB -0.540 62.696 63.200 0.059 0.000 0.901 234 S HN 0.889 nan 8.310 nan 0.000 0.447 235 E N 1.236 121.455 120.200 0.033 0.000 2.031 235 E HA -0.135 4.217 4.350 0.003 0.000 0.193 235 E C 0.543 177.154 176.600 0.018 0.000 0.994 235 E CA 0.665 57.081 56.400 0.027 0.000 0.800 235 E CB 0.011 29.723 29.700 0.019 0.000 0.752 235 E HN 0.347 nan 8.360 nan 0.000 0.447 239 R N 0.615 121.159 120.500 0.073 0.000 2.073 239 R HA -0.011 4.331 4.340 0.003 0.000 0.234 239 R C 2.021 178.358 176.300 0.061 0.000 1.134 239 R CA 1.893 58.028 56.100 0.058 0.000 0.952 239 R CB -0.387 29.939 30.300 0.043 0.000 0.850 239 R HN 0.392 nan 8.270 nan 0.000 0.433 240 F N 0.438 120.296 119.950 -0.153 0.000 2.095 240 F HA -0.214 4.315 4.527 0.003 0.000 0.298 240 F C 1.597 177.274 175.800 -0.206 0.000 1.104 240 F CA 1.562 59.403 58.000 -0.266 0.000 1.232 240 F CB -0.215 38.480 39.000 -0.509 0.000 0.987 240 F HN -0.106 nan 8.300 nan 0.000 0.475 241 F N -0.095 119.872 119.950 0.028 0.000 2.664 241 F HA 0.085 4.614 4.527 0.003 0.000 0.296 241 F C 1.171 176.935 175.800 -0.061 0.000 1.125 241 F CA 0.381 58.338 58.000 -0.073 0.000 1.444 241 F CB -0.886 38.142 39.000 0.047 0.000 1.114 241 F HN -0.044 nan 8.300 nan 0.000 0.576 242 Q N 0.797 120.675 119.800 0.130 0.000 2.468 242 Q HA -0.241 4.101 4.340 0.003 0.000 0.289 242 Q C -0.571 175.486 176.000 0.095 0.000 1.299 242 Q CA 0.884 56.735 55.803 0.081 0.000 0.838 242 Q CB -1.812 26.945 28.738 0.032 0.000 1.195 242 Q HN 0.469 nan 8.270 nan 0.000 0.456 243 K N 0.027 120.514 120.400 0.145 0.000 2.523 243 K HA 0.353 4.675 4.320 0.003 0.000 0.257 243 K C -0.611 176.065 176.600 0.127 0.000 0.932 243 K CA -0.730 55.622 56.287 0.109 0.000 0.812 243 K CB 1.180 33.728 32.500 0.080 0.000 1.326 243 K HN 0.057 nan 8.250 nan 0.000 0.433 244 N N 1.633 120.383 118.700 0.083 0.000 2.416 244 N HA 0.119 4.861 4.740 0.003 0.000 0.265 244 N C -0.482 175.082 175.510 0.090 0.000 1.195 244 N CA -0.306 52.792 53.050 0.080 0.000 0.943 244 N CB 0.602 39.121 38.487 0.052 0.000 1.115 244 N HN 0.254 nan 8.380 nan 0.000 0.481 245 V N -0.247 119.741 119.914 0.123 0.000 2.960 245 V HA 0.947 5.069 4.120 0.003 0.000 0.315 245 V C -0.450 175.708 176.094 0.106 0.000 1.087 245 V CA -1.162 61.215 62.300 0.128 0.000 0.982 245 V CB 1.742 33.694 31.823 0.214 0.000 1.039 245 V HN 0.498 nan 8.190 nan 0.000 0.437 246 A N 2.696 125.572 122.820 0.093 0.000 2.331 246 A HA 0.874 5.196 4.320 0.003 0.000 0.320 246 A C -0.752 176.890 177.584 0.097 0.000 1.138 246 A CA -0.655 51.429 52.037 0.079 0.000 0.790 246 A CB 1.572 20.604 19.000 0.053 0.000 1.206 246 A HN 1.333 nan 8.150 nan 0.000 0.470 247 V N 2.440 122.416 119.914 0.102 0.000 2.495 247 V HA 0.545 4.667 4.120 0.003 0.000 0.298 247 V C -0.081 176.104 176.094 0.152 0.000 1.031 247 V CA -0.447 61.935 62.300 0.138 0.000 0.871 247 V CB 1.524 33.421 31.823 0.123 0.000 0.988 247 V HN 0.978 nan 8.190 nan 0.000 0.432 248 Q N 2.819 122.729 119.800 0.184 0.000 2.372 248 Q HA 0.558 4.900 4.340 0.003 0.000 0.273 248 Q C -0.865 175.246 176.000 0.184 0.000 1.078 248 Q CA -0.892 55.007 55.803 0.160 0.000 0.806 248 Q CB 2.539 31.328 28.738 0.086 0.000 1.332 248 Q HN 0.717 nan 8.270 nan 0.000 0.435 249 R N 2.587 123.132 120.500 0.075 0.000 2.229 249 R HA 0.387 4.729 4.340 0.003 0.000 0.328 249 R C -1.874 174.440 176.300 0.024 0.000 1.009 249 R CA -0.185 55.794 56.100 -0.202 0.000 0.864 249 R CB 0.722 30.741 30.300 -0.468 0.000 1.085 249 R HN 0.607 nan 8.270 nan 0.000 0.453 250 W N 5.560 126.750 121.300 -0.184 0.000 3.097 250 W HA 0.267 4.929 4.660 0.003 0.000 0.335 250 W C -0.796 175.664 176.519 -0.099 0.000 1.114 250 W CA -0.759 56.526 57.345 -0.102 0.000 1.231 250 W CB 0.945 30.375 29.460 -0.049 0.000 1.388 250 W HN 0.882 nan 8.180 nan 0.000 0.485 251 N N 4.627 122.982 118.700 -0.574 0.000 2.727 251 N HA -0.343 4.399 4.740 0.003 0.000 0.249 251 N C -0.048 175.297 175.510 -0.274 0.000 1.048 251 N CA 1.324 54.057 53.050 -0.527 0.000 0.714 251 N CB -1.255 36.773 38.487 -0.765 0.000 0.959 251 N HN 0.756 nan 8.380 nan 0.000 0.544 252 N N -2.421 116.137 118.700 -0.235 0.000 2.741 252 N HA -0.252 4.490 4.740 0.003 0.000 0.251 252 N C -0.731 174.655 175.510 -0.207 0.000 1.112 252 N CA 0.917 53.843 53.050 -0.207 0.000 0.750 252 N CB -0.192 38.213 38.487 -0.136 0.000 1.119 252 N HN 0.355 nan 8.380 nan 0.000 0.561 253 R N -0.341 120.029 120.500 -0.217 0.000 2.867 253 R HA 0.571 4.913 4.340 0.003 0.000 0.268 253 R C -0.916 175.254 176.300 -0.216 0.000 1.014 253 R CA -0.498 55.529 56.100 -0.122 0.000 0.946 253 R CB 0.698 31.023 30.300 0.042 0.000 1.208 253 R HN -0.055 nan 8.270 nan 0.000 0.477 254 F N 0.066 120.081 119.950 0.108 0.000 2.450 254 F HA 0.441 4.970 4.527 0.003 0.000 0.332 254 F C 0.763 176.642 175.800 0.133 0.000 1.093 254 F CA -0.128 57.938 58.000 0.110 0.000 1.003 254 F CB 1.858 40.900 39.000 0.069 0.000 1.151 254 F HN 0.440 nan 8.300 nan 0.000 0.474 259 L N 0.000 121.239 121.223 0.027 0.000 2.949 259 L HA 0.000 4.342 4.340 0.003 0.000 0.249 259 L CA 0.000 54.853 54.840 0.021 0.000 0.813 259 L CB 0.000 42.076 42.059 0.028 0.000 0.961 259 L HN 0.000 nan 8.230 nan 0.000 0.502